diff --git a/BAFG/MSBNK-BAFG-CSL2311091.txt b/BAFG/MSBNK-BAFG-CSL2311091.txt index 0aa5d0b0e21..bd83a9bbe43 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCC[N+](C)(C)CCNC(=O)CCCCCCCCCCC CH$IUPAC: InChI=1S/C30H62N2O/c1-5-7-9-11-13-15-16-17-19-21-23-25-28-32(3,4)29-27-31-30(33)26-24-22-20-18-14-12-10-8-6-2/h5-29H2,1-4H3/p+1 CH$LINK: CAS 114622-57-0 CH$LINK: INCHIKEY FFBIRENCNBBTSF-UHFFFAOYSA-O +CH$LINK: ChemOnt CHEMONTID:0000331; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty amides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23110910.txt b/BAFG/MSBNK-BAFG-CSL23110910.txt index b6cd8b24267..4427b248106 100644 --- a/BAFG/MSBNK-BAFG-CSL23110910.txt +++ b/BAFG/MSBNK-BAFG-CSL23110910.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCC[N+](C)(C)CCNC(=O)CCCCCCCCCCC CH$IUPAC: InChI=1S/C30H62N2O/c1-5-7-9-11-13-15-16-17-19-21-23-25-28-32(3,4)29-27-31-30(33)26-24-22-20-18-14-12-10-8-6-2/h5-29H2,1-4H3/p+1 CH$LINK: CAS 114622-57-0 CH$LINK: INCHIKEY FFBIRENCNBBTSF-UHFFFAOYSA-O +CH$LINK: ChemOnt CHEMONTID:0000331; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty amides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109100.txt b/BAFG/MSBNK-BAFG-CSL231109100.txt index 907e1cf85fc..09ac9d849c8 100644 --- a/BAFG/MSBNK-BAFG-CSL231109100.txt +++ b/BAFG/MSBNK-BAFG-CSL231109100.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCC[N+](C)(C)Cc1ccccc1 CH$IUPAC: InChI=1S/C17H30N/c1-4-5-6-7-8-12-15-18(2,3)16-17-13-10-9-11-14-17/h9-11,13-14H,4-8,12,15-16H2,1-3H3/q+1 CH$LINK: CAS 46917-11-7 CH$LINK: INCHIKEY SHFLYPPECXRCFO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091000.txt b/BAFG/MSBNK-BAFG-CSL2311091000.txt index fbb519af767..82c091dfe27 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091000.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091000.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cn(cn1)c2cc(NC(=O)c3ccc(C)c(Nc4nccc(n4)c5cccnc5)c3)cc(c2)C(F)(F)F CH$IUPAC: InChI=1S/C28H22F3N7O/c1-17-5-6-19(10-25(17)37-27-33-9-7-24(36-27)20-4-3-8-32-14-20)26(39)35-22-11-21(28(29,30)31)12-23(13-22)38-15-18(2)34-16-38/h3-16H,1-2H3,(H,35,39)(H,33,36,37) CH$LINK: CAS 641571-10-0 CH$LINK: INCHIKEY HHZIURLSWUIHRB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091001.txt b/BAFG/MSBNK-BAFG-CSL2311091001.txt index 133229a352c..527e5b33d46 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091001.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091001.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cn(cn1)c2cc(NC(=O)c3ccc(C)c(Nc4nccc(n4)c5cccnc5)c3)cc(c2)C(F)(F)F CH$IUPAC: InChI=1S/C28H22F3N7O/c1-17-5-6-19(10-25(17)37-27-33-9-7-24(36-27)20-4-3-8-32-14-20)26(39)35-22-11-21(28(29,30)31)12-23(13-22)38-15-18(2)34-16-38/h3-16H,1-2H3,(H,35,39)(H,33,36,37) CH$LINK: CAS 641571-10-0 CH$LINK: INCHIKEY HHZIURLSWUIHRB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091002.txt b/BAFG/MSBNK-BAFG-CSL2311091002.txt index 4751ecffcf3..81921e1890b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091002.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091002.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cn(cn1)c2cc(NC(=O)c3ccc(C)c(Nc4nccc(n4)c5cccnc5)c3)cc(c2)C(F)(F)F CH$IUPAC: InChI=1S/C28H22F3N7O/c1-17-5-6-19(10-25(17)37-27-33-9-7-24(36-27)20-4-3-8-32-14-20)26(39)35-22-11-21(28(29,30)31)12-23(13-22)38-15-18(2)34-16-38/h3-16H,1-2H3,(H,35,39)(H,33,36,37) CH$LINK: CAS 641571-10-0 CH$LINK: INCHIKEY HHZIURLSWUIHRB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091003.txt b/BAFG/MSBNK-BAFG-CSL2311091003.txt index 77df2dfa38e..67bc3651696 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091003.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091003.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(Cl)cc1C(=O)c2ccccc2 CH$IUPAC: InChI=1S/C13H9ClO2/c14-10-6-7-12(15)11(8-10)13(16)9-4-2-1-3-5-9/h1-8,15H CH$LINK: CAS 85-19-8 CH$LINK: INCHIKEY OMWSZDODENFLSV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091004.txt b/BAFG/MSBNK-BAFG-CSL2311091004.txt index 2dd607f9548..fada79c2f99 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091004.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091004.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(Cl)cc1C(=O)c2ccccc2 CH$IUPAC: InChI=1S/C13H9ClO2/c14-10-6-7-12(15)11(8-10)13(16)9-4-2-1-3-5-9/h1-8,15H CH$LINK: CAS 85-19-8 CH$LINK: INCHIKEY OMWSZDODENFLSV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091005.txt b/BAFG/MSBNK-BAFG-CSL2311091005.txt index 12b80276654..e53e14055f1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091005.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091005.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(Cl)cc1C(=O)c2ccccc2 CH$IUPAC: InChI=1S/C13H9ClO2/c14-10-6-7-12(15)11(8-10)13(16)9-4-2-1-3-5-9/h1-8,15H CH$LINK: CAS 85-19-8 CH$LINK: INCHIKEY OMWSZDODENFLSV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091006.txt b/BAFG/MSBNK-BAFG-CSL2311091006.txt index 61a4aa847cc..9a595cd6de6 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091006.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091006.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(Cl)cc1C(=O)c2ccccc2 CH$IUPAC: InChI=1S/C13H9ClO2/c14-10-6-7-12(15)11(8-10)13(16)9-4-2-1-3-5-9/h1-8,15H CH$LINK: CAS 85-19-8 CH$LINK: INCHIKEY OMWSZDODENFLSV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091007.txt b/BAFG/MSBNK-BAFG-CSL2311091007.txt index 5ec04b31b75..81683bf0795 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091007.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091007.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(Cl)cc1C(=O)c2ccccc2 CH$IUPAC: InChI=1S/C13H9ClO2/c14-10-6-7-12(15)11(8-10)13(16)9-4-2-1-3-5-9/h1-8,15H CH$LINK: CAS 85-19-8 CH$LINK: INCHIKEY OMWSZDODENFLSV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091008.txt b/BAFG/MSBNK-BAFG-CSL2311091008.txt index 925d890dfab..e71f5fa5948 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091008.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091008.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(Cl)cc1C(=O)c2ccccc2 CH$IUPAC: InChI=1S/C13H9ClO2/c14-10-6-7-12(15)11(8-10)13(16)9-4-2-1-3-5-9/h1-8,15H CH$LINK: CAS 85-19-8 CH$LINK: INCHIKEY OMWSZDODENFLSV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091009.txt b/BAFG/MSBNK-BAFG-CSL2311091009.txt index f43323cf97d..81dab420611 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091009.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091009.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(Cl)cc1C(=O)c2ccccc2 CH$IUPAC: InChI=1S/C13H9ClO2/c14-10-6-7-12(15)11(8-10)13(16)9-4-2-1-3-5-9/h1-8,15H CH$LINK: CAS 85-19-8 CH$LINK: INCHIKEY OMWSZDODENFLSV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109101.txt b/BAFG/MSBNK-BAFG-CSL231109101.txt index ddd587ea08a..635132cd3ac 100644 --- a/BAFG/MSBNK-BAFG-CSL231109101.txt +++ b/BAFG/MSBNK-BAFG-CSL231109101.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCC[N+](C)(C)Cc1ccccc1 CH$IUPAC: InChI=1S/C17H30N/c1-4-5-6-7-8-12-15-18(2,3)16-17-13-10-9-11-14-17/h9-11,13-14H,4-8,12,15-16H2,1-3H3/q+1 CH$LINK: CAS 46917-11-7 CH$LINK: INCHIKEY SHFLYPPECXRCFO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091010.txt b/BAFG/MSBNK-BAFG-CSL2311091010.txt index 5605f59b443..279771d1457 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091010.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091010.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOc1nc2cccc(C(O)=O)c2n1Cc3ccc(cc3)c4ccccc4c5n[nH]nn5 CH$IUPAC: InChI=1S/C24H20N6O3/c1-2-33-24-25-20-9-5-8-19(23(31)32)21(20)30(24)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-26-28-29-27-22/h3-13H,2,14H2,1H3,(H,31,32)(H,26,27,28,29) CH$LINK: CAS 139481-59-7 CH$LINK: INCHIKEY HTQMVQVXFRQIKW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091011.txt b/BAFG/MSBNK-BAFG-CSL2311091011.txt index eb5321fc13b..ea6f7472309 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091011.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091011.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOc1nc2cccc(C(O)=O)c2n1Cc3ccc(cc3)c4ccccc4c5n[nH]nn5 CH$IUPAC: InChI=1S/C24H20N6O3/c1-2-33-24-25-20-9-5-8-19(23(31)32)21(20)30(24)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-26-28-29-27-22/h3-13H,2,14H2,1H3,(H,31,32)(H,26,27,28,29) CH$LINK: CAS 139481-59-7 CH$LINK: INCHIKEY HTQMVQVXFRQIKW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091012.txt b/BAFG/MSBNK-BAFG-CSL2311091012.txt index 06ca3a0856b..da9db477bcb 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091012.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091012.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOc1nc2cccc(C(O)=O)c2n1Cc3ccc(cc3)c4ccccc4c5n[nH]nn5 CH$IUPAC: InChI=1S/C24H20N6O3/c1-2-33-24-25-20-9-5-8-19(23(31)32)21(20)30(24)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-26-28-29-27-22/h3-13H,2,14H2,1H3,(H,31,32)(H,26,27,28,29) CH$LINK: CAS 139481-59-7 CH$LINK: INCHIKEY HTQMVQVXFRQIKW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091013.txt b/BAFG/MSBNK-BAFG-CSL2311091013.txt index 4fde040f589..1c6d6d36c54 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091013.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091013.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOc1nc2cccc(C(O)=O)c2n1Cc3ccc(cc3)c4ccccc4c5n[nH]nn5 CH$IUPAC: InChI=1S/C24H20N6O3/c1-2-33-24-25-20-9-5-8-19(23(31)32)21(20)30(24)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-26-28-29-27-22/h3-13H,2,14H2,1H3,(H,31,32)(H,26,27,28,29) CH$LINK: CAS 139481-59-7 CH$LINK: INCHIKEY HTQMVQVXFRQIKW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091014.txt b/BAFG/MSBNK-BAFG-CSL2311091014.txt index 7b93febaab0..43a1d2e881f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091014.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091014.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOc1nc2cccc(C(O)=O)c2n1Cc3ccc(cc3)c4ccccc4c5n[nH]nn5 CH$IUPAC: InChI=1S/C24H20N6O3/c1-2-33-24-25-20-9-5-8-19(23(31)32)21(20)30(24)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-26-28-29-27-22/h3-13H,2,14H2,1H3,(H,31,32)(H,26,27,28,29) CH$LINK: CAS 139481-59-7 CH$LINK: INCHIKEY HTQMVQVXFRQIKW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091015.txt b/BAFG/MSBNK-BAFG-CSL2311091015.txt index 039dcbe84f0..939d0499e6e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091015.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091015.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOc1nc2cccc(C(O)=O)c2n1Cc3ccc(cc3)c4ccccc4c5n[nH]nn5 CH$IUPAC: InChI=1S/C24H20N6O3/c1-2-33-24-25-20-9-5-8-19(23(31)32)21(20)30(24)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-26-28-29-27-22/h3-13H,2,14H2,1H3,(H,31,32)(H,26,27,28,29) CH$LINK: CAS 139481-59-7 CH$LINK: INCHIKEY HTQMVQVXFRQIKW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091016.txt b/BAFG/MSBNK-BAFG-CSL2311091016.txt index 3a8f0f98f12..f79733b9059 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091016.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091016.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOc1nc2cccc(C(O)=O)c2n1Cc3ccc(cc3)c4ccccc4c5n[nH]nn5 CH$IUPAC: InChI=1S/C24H20N6O3/c1-2-33-24-25-20-9-5-8-19(23(31)32)21(20)30(24)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-26-28-29-27-22/h3-13H,2,14H2,1H3,(H,31,32)(H,26,27,28,29) CH$LINK: CAS 139481-59-7 CH$LINK: INCHIKEY HTQMVQVXFRQIKW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091017.txt b/BAFG/MSBNK-BAFG-CSL2311091017.txt index 0924773b5b1..0492cd35942 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091017.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091017.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOc1nc2cccc(C(O)=O)c2n1Cc3ccc(cc3)c4ccccc4c5n[nH]nn5 CH$IUPAC: InChI=1S/C24H20N6O3/c1-2-33-24-25-20-9-5-8-19(23(31)32)21(20)30(24)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-26-28-29-27-22/h3-13H,2,14H2,1H3,(H,31,32)(H,26,27,28,29) CH$LINK: CAS 139481-59-7 CH$LINK: INCHIKEY HTQMVQVXFRQIKW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091018.txt b/BAFG/MSBNK-BAFG-CSL2311091018.txt index 012e21819b5..923ef1ba5aa 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091018.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091018.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOc1nc2cccc(C(O)=O)c2n1Cc3ccc(cc3)c4ccccc4c5n[nH]nn5 CH$IUPAC: InChI=1S/C24H20N6O3/c1-2-33-24-25-20-9-5-8-19(23(31)32)21(20)30(24)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-26-28-29-27-22/h3-13H,2,14H2,1H3,(H,31,32)(H,26,27,28,29) CH$LINK: CAS 139481-59-7 CH$LINK: INCHIKEY HTQMVQVXFRQIKW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091019.txt b/BAFG/MSBNK-BAFG-CSL2311091019.txt index 86cb81c49c7..dc7cfffee28 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091019.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091019.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOc1nc2cccc(C(O)=O)c2n1Cc3ccc(cc3)c4ccccc4c5n[nH]nn5 CH$IUPAC: InChI=1S/C24H20N6O3/c1-2-33-24-25-20-9-5-8-19(23(31)32)21(20)30(24)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-26-28-29-27-22/h3-13H,2,14H2,1H3,(H,31,32)(H,26,27,28,29) CH$LINK: CAS 139481-59-7 CH$LINK: INCHIKEY HTQMVQVXFRQIKW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109102.txt b/BAFG/MSBNK-BAFG-CSL231109102.txt index 67b7153fe83..f74bc3edbfd 100644 --- a/BAFG/MSBNK-BAFG-CSL231109102.txt +++ b/BAFG/MSBNK-BAFG-CSL231109102.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCC[N+](C)(C)Cc1ccccc1 CH$IUPAC: InChI=1S/C17H30N/c1-4-5-6-7-8-12-15-18(2,3)16-17-13-10-9-11-14-17/h9-11,13-14H,4-8,12,15-16H2,1-3H3/q+1 CH$LINK: CAS 46917-11-7 CH$LINK: INCHIKEY SHFLYPPECXRCFO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091020.txt b/BAFG/MSBNK-BAFG-CSL2311091020.txt index ae15e672d92..04753ab6b21 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091020.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091020.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOc1nc2cccc(C(O)=O)c2n1Cc3ccc(cc3)c4ccccc4c5n[nH]nn5 CH$IUPAC: InChI=1S/C24H20N6O3/c1-2-33-24-25-20-9-5-8-19(23(31)32)21(20)30(24)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-26-28-29-27-22/h3-13H,2,14H2,1H3,(H,31,32)(H,26,27,28,29) CH$LINK: CAS 139481-59-7 CH$LINK: INCHIKEY HTQMVQVXFRQIKW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091021.txt b/BAFG/MSBNK-BAFG-CSL2311091021.txt index ef23b571085..4d66ae35a53 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091021.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091021.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOc1nc2cccc(C(O)=O)c2n1Cc3ccc(cc3)c4ccccc4c5n[nH]nn5 CH$IUPAC: InChI=1S/C24H20N6O3/c1-2-33-24-25-20-9-5-8-19(23(31)32)21(20)30(24)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-26-28-29-27-22/h3-13H,2,14H2,1H3,(H,31,32)(H,26,27,28,29) CH$LINK: CAS 139481-59-7 CH$LINK: INCHIKEY HTQMVQVXFRQIKW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091022.txt b/BAFG/MSBNK-BAFG-CSL2311091022.txt index cc6ec7f4132..a1fa34928af 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091022.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091022.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOc1nc2cccc(C(O)=O)c2n1Cc3ccc(cc3)c4ccccc4c5n[nH]nn5 CH$IUPAC: InChI=1S/C24H20N6O3/c1-2-33-24-25-20-9-5-8-19(23(31)32)21(20)30(24)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-26-28-29-27-22/h3-13H,2,14H2,1H3,(H,31,32)(H,26,27,28,29) CH$LINK: CAS 139481-59-7 CH$LINK: INCHIKEY HTQMVQVXFRQIKW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091023.txt b/BAFG/MSBNK-BAFG-CSL2311091023.txt index 3c4bd8258e1..e6e47a1037a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091023.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091023.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOc1nc2cccc(C(O)=O)c2n1Cc3ccc(cc3)c4ccccc4c5n[nH]nn5 CH$IUPAC: InChI=1S/C24H20N6O3/c1-2-33-24-25-20-9-5-8-19(23(31)32)21(20)30(24)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-26-28-29-27-22/h3-13H,2,14H2,1H3,(H,31,32)(H,26,27,28,29) CH$LINK: CAS 139481-59-7 CH$LINK: INCHIKEY HTQMVQVXFRQIKW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091024.txt b/BAFG/MSBNK-BAFG-CSL2311091024.txt index 39327ded364..6b06ad446b7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091024.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091024.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOc1nc2cccc(C(O)=O)c2n1Cc3ccc(cc3)c4ccccc4c5n[nH]nn5 CH$IUPAC: InChI=1S/C24H20N6O3/c1-2-33-24-25-20-9-5-8-19(23(31)32)21(20)30(24)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-26-28-29-27-22/h3-13H,2,14H2,1H3,(H,31,32)(H,26,27,28,29) CH$LINK: CAS 139481-59-7 CH$LINK: INCHIKEY HTQMVQVXFRQIKW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091025.txt b/BAFG/MSBNK-BAFG-CSL2311091025.txt index 206232cbbc3..167bb408e5a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091025.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091025.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOc1nc2cccc(C(O)=O)c2n1Cc3ccc(cc3)c4ccccc4c5n[nH]nn5 CH$IUPAC: InChI=1S/C24H20N6O3/c1-2-33-24-25-20-9-5-8-19(23(31)32)21(20)30(24)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-26-28-29-27-22/h3-13H,2,14H2,1H3,(H,31,32)(H,26,27,28,29) CH$LINK: CAS 139481-59-7 CH$LINK: INCHIKEY HTQMVQVXFRQIKW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091026.txt b/BAFG/MSBNK-BAFG-CSL2311091026.txt index 2628306b412..6d4126b815b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091026.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091026.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)Nc1[nH]c2cc(ccc2n1)C(=O)c3ccc(F)cc3 CH$IUPAC: InChI=1S/C16H12FN3O3/c1-23-16(22)20-15-18-12-7-4-10(8-13(12)19-15)14(21)9-2-5-11(17)6-3-9/h2-8H,1H3,(H2,18,19,20,22) CH$LINK: CAS 31430-15-6 CH$LINK: INCHIKEY CPEUVMUXAHMANV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091027.txt b/BAFG/MSBNK-BAFG-CSL2311091027.txt index 1daa47aa5bb..d62a67cc981 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091027.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091027.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)Nc1[nH]c2cc(ccc2n1)C(=O)c3ccc(F)cc3 CH$IUPAC: InChI=1S/C16H12FN3O3/c1-23-16(22)20-15-18-12-7-4-10(8-13(12)19-15)14(21)9-2-5-11(17)6-3-9/h2-8H,1H3,(H2,18,19,20,22) CH$LINK: CAS 31430-15-6 CH$LINK: INCHIKEY CPEUVMUXAHMANV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091028.txt b/BAFG/MSBNK-BAFG-CSL2311091028.txt index f3b954e05a1..ab661e2430e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091028.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091028.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)Nc1[nH]c2cc(ccc2n1)C(=O)c3ccc(F)cc3 CH$IUPAC: InChI=1S/C16H12FN3O3/c1-23-16(22)20-15-18-12-7-4-10(8-13(12)19-15)14(21)9-2-5-11(17)6-3-9/h2-8H,1H3,(H2,18,19,20,22) CH$LINK: CAS 31430-15-6 CH$LINK: INCHIKEY CPEUVMUXAHMANV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091029.txt b/BAFG/MSBNK-BAFG-CSL2311091029.txt index b2ba2c227cc..5edd052ca23 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091029.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091029.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)Nc1[nH]c2cc(ccc2n1)C(=O)c3ccc(F)cc3 CH$IUPAC: InChI=1S/C16H12FN3O3/c1-23-16(22)20-15-18-12-7-4-10(8-13(12)19-15)14(21)9-2-5-11(17)6-3-9/h2-8H,1H3,(H2,18,19,20,22) CH$LINK: CAS 31430-15-6 CH$LINK: INCHIKEY CPEUVMUXAHMANV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109103.txt b/BAFG/MSBNK-BAFG-CSL231109103.txt index e530f1f0a8e..b4aaf9aeaae 100644 --- a/BAFG/MSBNK-BAFG-CSL231109103.txt +++ b/BAFG/MSBNK-BAFG-CSL231109103.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCC[N+](C)(C)Cc1ccccc1 CH$IUPAC: InChI=1S/C17H30N/c1-4-5-6-7-8-12-15-18(2,3)16-17-13-10-9-11-14-17/h9-11,13-14H,4-8,12,15-16H2,1-3H3/q+1 CH$LINK: CAS 46917-11-7 CH$LINK: INCHIKEY SHFLYPPECXRCFO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091030.txt b/BAFG/MSBNK-BAFG-CSL2311091030.txt index 3b613030779..2f1ffc78aef 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091030.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091030.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)Nc1[nH]c2cc(ccc2n1)C(=O)c3ccc(F)cc3 CH$IUPAC: InChI=1S/C16H12FN3O3/c1-23-16(22)20-15-18-12-7-4-10(8-13(12)19-15)14(21)9-2-5-11(17)6-3-9/h2-8H,1H3,(H2,18,19,20,22) CH$LINK: CAS 31430-15-6 CH$LINK: INCHIKEY CPEUVMUXAHMANV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091031.txt b/BAFG/MSBNK-BAFG-CSL2311091031.txt index 8d507e99063..2314a3079f2 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091031.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091031.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)Nc1[nH]c2cc(ccc2n1)C(=O)c3ccc(F)cc3 CH$IUPAC: InChI=1S/C16H12FN3O3/c1-23-16(22)20-15-18-12-7-4-10(8-13(12)19-15)14(21)9-2-5-11(17)6-3-9/h2-8H,1H3,(H2,18,19,20,22) CH$LINK: CAS 31430-15-6 CH$LINK: INCHIKEY CPEUVMUXAHMANV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091032.txt b/BAFG/MSBNK-BAFG-CSL2311091032.txt index ede9aa671b9..2920ed38402 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091032.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091032.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)Nc1[nH]c2cc(ccc2n1)C(=O)c3ccc(F)cc3 CH$IUPAC: InChI=1S/C16H12FN3O3/c1-23-16(22)20-15-18-12-7-4-10(8-13(12)19-15)14(21)9-2-5-11(17)6-3-9/h2-8H,1H3,(H2,18,19,20,22) CH$LINK: CAS 31430-15-6 CH$LINK: INCHIKEY CPEUVMUXAHMANV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091033.txt b/BAFG/MSBNK-BAFG-CSL2311091033.txt index 55ae19f6e2c..76f6c481b7a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091033.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091033.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)Nc1[nH]c2cc(ccc2n1)C(=O)c3ccc(F)cc3 CH$IUPAC: InChI=1S/C16H12FN3O3/c1-23-16(22)20-15-18-12-7-4-10(8-13(12)19-15)14(21)9-2-5-11(17)6-3-9/h2-8H,1H3,(H2,18,19,20,22) CH$LINK: CAS 31430-15-6 CH$LINK: INCHIKEY CPEUVMUXAHMANV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091034.txt b/BAFG/MSBNK-BAFG-CSL2311091034.txt index ca204f6ce28..8eb626744fb 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091034.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091034.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)Nc1[nH]c2cc(ccc2n1)C(=O)c3ccc(F)cc3 CH$IUPAC: InChI=1S/C16H12FN3O3/c1-23-16(22)20-15-18-12-7-4-10(8-13(12)19-15)14(21)9-2-5-11(17)6-3-9/h2-8H,1H3,(H2,18,19,20,22) CH$LINK: CAS 31430-15-6 CH$LINK: INCHIKEY CPEUVMUXAHMANV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091035.txt b/BAFG/MSBNK-BAFG-CSL2311091035.txt index 5d35806ab2d..97dca666d20 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091035.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091035.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)Nc1[nH]c2cc(ccc2n1)C(=O)c3ccc(F)cc3 CH$IUPAC: InChI=1S/C16H12FN3O3/c1-23-16(22)20-15-18-12-7-4-10(8-13(12)19-15)14(21)9-2-5-11(17)6-3-9/h2-8H,1H3,(H2,18,19,20,22) CH$LINK: CAS 31430-15-6 CH$LINK: INCHIKEY CPEUVMUXAHMANV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091036.txt b/BAFG/MSBNK-BAFG-CSL2311091036.txt index 4d9e936d773..68b2864f761 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091036.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091036.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)Nc1[nH]c2cc(ccc2n1)C(=O)c3ccc(F)cc3 CH$IUPAC: InChI=1S/C16H12FN3O3/c1-23-16(22)20-15-18-12-7-4-10(8-13(12)19-15)14(21)9-2-5-11(17)6-3-9/h2-8H,1H3,(H2,18,19,20,22) CH$LINK: CAS 31430-15-6 CH$LINK: INCHIKEY CPEUVMUXAHMANV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091037.txt b/BAFG/MSBNK-BAFG-CSL2311091037.txt index 352cb43d5e6..0363c576b43 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091037.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091037.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)Nc1[nH]c2cc(ccc2n1)C(=O)c3ccc(F)cc3 CH$IUPAC: InChI=1S/C16H12FN3O3/c1-23-16(22)20-15-18-12-7-4-10(8-13(12)19-15)14(21)9-2-5-11(17)6-3-9/h2-8H,1H3,(H2,18,19,20,22) CH$LINK: CAS 31430-15-6 CH$LINK: INCHIKEY CPEUVMUXAHMANV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091038.txt b/BAFG/MSBNK-BAFG-CSL2311091038.txt index 5820f947ff4..6e57c3bf2b6 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091038.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091038.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)Nc1[nH]c2cc(ccc2n1)C(=O)c3ccc(F)cc3 CH$IUPAC: InChI=1S/C16H12FN3O3/c1-23-16(22)20-15-18-12-7-4-10(8-13(12)19-15)14(21)9-2-5-11(17)6-3-9/h2-8H,1H3,(H2,18,19,20,22) CH$LINK: CAS 31430-15-6 CH$LINK: INCHIKEY CPEUVMUXAHMANV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091039.txt b/BAFG/MSBNK-BAFG-CSL2311091039.txt index 4ff588d4cf0..8f42571cf7c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091039.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091039.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)Nc1[nH]c2cc(ccc2n1)C(=O)c3ccc(F)cc3 CH$IUPAC: InChI=1S/C16H12FN3O3/c1-23-16(22)20-15-18-12-7-4-10(8-13(12)19-15)14(21)9-2-5-11(17)6-3-9/h2-8H,1H3,(H2,18,19,20,22) CH$LINK: CAS 31430-15-6 CH$LINK: INCHIKEY CPEUVMUXAHMANV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109104.txt b/BAFG/MSBNK-BAFG-CSL231109104.txt index 63cdab0d2db..01a0444dc6a 100644 --- a/BAFG/MSBNK-BAFG-CSL231109104.txt +++ b/BAFG/MSBNK-BAFG-CSL231109104.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCC[N+](C)(C)Cc1ccccc1 CH$IUPAC: InChI=1S/C17H30N/c1-4-5-6-7-8-12-15-18(2,3)16-17-13-10-9-11-14-17/h9-11,13-14H,4-8,12,15-16H2,1-3H3/q+1 CH$LINK: CAS 46917-11-7 CH$LINK: INCHIKEY SHFLYPPECXRCFO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091040.txt b/BAFG/MSBNK-BAFG-CSL2311091040.txt index 743fb4b914c..cc3513864ea 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091040.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091040.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)Nc1[nH]c2cc(ccc2n1)C(=O)c3ccc(F)cc3 CH$IUPAC: InChI=1S/C16H12FN3O3/c1-23-16(22)20-15-18-12-7-4-10(8-13(12)19-15)14(21)9-2-5-11(17)6-3-9/h2-8H,1H3,(H2,18,19,20,22) CH$LINK: CAS 31430-15-6 CH$LINK: INCHIKEY CPEUVMUXAHMANV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091041.txt b/BAFG/MSBNK-BAFG-CSL2311091041.txt index 31875e85dd6..6bbfd505ef8 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091041.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091041.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)Nc1[nH]c2cc(ccc2n1)C(=O)c3ccc(F)cc3 CH$IUPAC: InChI=1S/C16H12FN3O3/c1-23-16(22)20-15-18-12-7-4-10(8-13(12)19-15)14(21)9-2-5-11(17)6-3-9/h2-8H,1H3,(H2,18,19,20,22) CH$LINK: CAS 31430-15-6 CH$LINK: INCHIKEY CPEUVMUXAHMANV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091042.txt b/BAFG/MSBNK-BAFG-CSL2311091042.txt index a52e1239af7..3a0e0df89a3 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091042.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091042.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ncnc(N[S](=O)(=O)c2ccc(N)cc2)c1OC CH$IUPAC: InChI=1S/C12H14N4O4S/c1-19-10-11(14-7-15-12(10)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16) CH$LINK: CAS 2447-57-6 CH$LINK: INCHIKEY PJSFRIWCGOHTNF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091043.txt b/BAFG/MSBNK-BAFG-CSL2311091043.txt index 8bdcc88d812..3f85f2d06b3 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091043.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091043.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ncnc(N[S](=O)(=O)c2ccc(N)cc2)c1OC CH$IUPAC: InChI=1S/C12H14N4O4S/c1-19-10-11(14-7-15-12(10)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16) CH$LINK: CAS 2447-57-6 CH$LINK: INCHIKEY PJSFRIWCGOHTNF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091044.txt b/BAFG/MSBNK-BAFG-CSL2311091044.txt index 45538f24661..6e28cd06433 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091044.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091044.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ncnc(N[S](=O)(=O)c2ccc(N)cc2)c1OC CH$IUPAC: InChI=1S/C12H14N4O4S/c1-19-10-11(14-7-15-12(10)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16) CH$LINK: CAS 2447-57-6 CH$LINK: INCHIKEY PJSFRIWCGOHTNF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091045.txt b/BAFG/MSBNK-BAFG-CSL2311091045.txt index 8eec30dc42a..62662edc1ac 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091045.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091045.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ncnc(N[S](=O)(=O)c2ccc(N)cc2)c1OC CH$IUPAC: InChI=1S/C12H14N4O4S/c1-19-10-11(14-7-15-12(10)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16) CH$LINK: CAS 2447-57-6 CH$LINK: INCHIKEY PJSFRIWCGOHTNF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091046.txt b/BAFG/MSBNK-BAFG-CSL2311091046.txt index 95f1dbffc56..0b493c46b45 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091046.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091046.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ncnc(N[S](=O)(=O)c2ccc(N)cc2)c1OC CH$IUPAC: InChI=1S/C12H14N4O4S/c1-19-10-11(14-7-15-12(10)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16) CH$LINK: CAS 2447-57-6 CH$LINK: INCHIKEY PJSFRIWCGOHTNF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091047.txt b/BAFG/MSBNK-BAFG-CSL2311091047.txt index e62f4349776..1914e51dfbe 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091047.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091047.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ncnc(N[S](=O)(=O)c2ccc(N)cc2)c1OC CH$IUPAC: InChI=1S/C12H14N4O4S/c1-19-10-11(14-7-15-12(10)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16) CH$LINK: CAS 2447-57-6 CH$LINK: INCHIKEY PJSFRIWCGOHTNF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091048.txt b/BAFG/MSBNK-BAFG-CSL2311091048.txt index aaddb304dde..781491d418e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091048.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091048.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ncnc(N[S](=O)(=O)c2ccc(N)cc2)c1OC CH$IUPAC: InChI=1S/C12H14N4O4S/c1-19-10-11(14-7-15-12(10)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16) CH$LINK: CAS 2447-57-6 CH$LINK: INCHIKEY PJSFRIWCGOHTNF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091049.txt b/BAFG/MSBNK-BAFG-CSL2311091049.txt index e8b34d02d37..ec5601b95ad 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091049.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091049.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ncnc(N[S](=O)(=O)c2ccc(N)cc2)c1OC CH$IUPAC: InChI=1S/C12H14N4O4S/c1-19-10-11(14-7-15-12(10)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16) CH$LINK: CAS 2447-57-6 CH$LINK: INCHIKEY PJSFRIWCGOHTNF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109105.txt b/BAFG/MSBNK-BAFG-CSL231109105.txt index fd2fe5cdf7f..a1293c15558 100644 --- a/BAFG/MSBNK-BAFG-CSL231109105.txt +++ b/BAFG/MSBNK-BAFG-CSL231109105.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCC[N+](C)(C)Cc1ccccc1 CH$IUPAC: InChI=1S/C17H30N/c1-4-5-6-7-8-12-15-18(2,3)16-17-13-10-9-11-14-17/h9-11,13-14H,4-8,12,15-16H2,1-3H3/q+1 CH$LINK: CAS 46917-11-7 CH$LINK: INCHIKEY SHFLYPPECXRCFO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091050.txt b/BAFG/MSBNK-BAFG-CSL2311091050.txt index 3965b3a0a66..75a4b6033b0 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091050.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091050.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ncnc(N[S](=O)(=O)c2ccc(N)cc2)c1OC CH$IUPAC: InChI=1S/C12H14N4O4S/c1-19-10-11(14-7-15-12(10)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16) CH$LINK: CAS 2447-57-6 CH$LINK: INCHIKEY PJSFRIWCGOHTNF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091051.txt b/BAFG/MSBNK-BAFG-CSL2311091051.txt index 3b8d1e2af00..94f680cbca8 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091051.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091051.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ncnc(N[S](=O)(=O)c2ccc(N)cc2)c1OC CH$IUPAC: InChI=1S/C12H14N4O4S/c1-19-10-11(14-7-15-12(10)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16) CH$LINK: CAS 2447-57-6 CH$LINK: INCHIKEY PJSFRIWCGOHTNF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091052.txt b/BAFG/MSBNK-BAFG-CSL2311091052.txt index c025e94f8e1..85ec4de77c1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091052.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091052.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ncnc(N[S](=O)(=O)c2ccc(N)cc2)c1OC CH$IUPAC: InChI=1S/C12H14N4O4S/c1-19-10-11(14-7-15-12(10)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16) CH$LINK: CAS 2447-57-6 CH$LINK: INCHIKEY PJSFRIWCGOHTNF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091053.txt b/BAFG/MSBNK-BAFG-CSL2311091053.txt index 59e7be79bff..24f6da2dbf4 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091053.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091053.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ncnc(N[S](=O)(=O)c2ccc(N)cc2)c1OC CH$IUPAC: InChI=1S/C12H14N4O4S/c1-19-10-11(14-7-15-12(10)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16) CH$LINK: CAS 2447-57-6 CH$LINK: INCHIKEY PJSFRIWCGOHTNF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091054.txt b/BAFG/MSBNK-BAFG-CSL2311091054.txt index 5188d926258..d5cffc87bbc 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091054.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091054.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ncnc(N[S](=O)(=O)c2ccc(N)cc2)c1OC CH$IUPAC: InChI=1S/C12H14N4O4S/c1-19-10-11(14-7-15-12(10)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16) CH$LINK: CAS 2447-57-6 CH$LINK: INCHIKEY PJSFRIWCGOHTNF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091055.txt b/BAFG/MSBNK-BAFG-CSL2311091055.txt index abadd75a48c..20c76d83e13 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091055.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091055.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ncnc(N[S](=O)(=O)c2ccc(N)cc2)c1OC CH$IUPAC: InChI=1S/C12H14N4O4S/c1-19-10-11(14-7-15-12(10)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16) CH$LINK: CAS 2447-57-6 CH$LINK: INCHIKEY PJSFRIWCGOHTNF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091056.txt b/BAFG/MSBNK-BAFG-CSL2311091056.txt index 8cbc871541c..e02848f4eae 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091056.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091056.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ncnc(N[S](=O)(=O)c2ccc(N)cc2)c1OC CH$IUPAC: InChI=1S/C12H14N4O4S/c1-19-10-11(14-7-15-12(10)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16) CH$LINK: CAS 2447-57-6 CH$LINK: INCHIKEY PJSFRIWCGOHTNF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091057.txt b/BAFG/MSBNK-BAFG-CSL2311091057.txt index d1e092c061b..3021a44b15b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091057.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091057.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ncnc(N[S](=O)(=O)c2ccc(N)cc2)c1OC CH$IUPAC: InChI=1S/C12H14N4O4S/c1-19-10-11(14-7-15-12(10)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16) CH$LINK: CAS 2447-57-6 CH$LINK: INCHIKEY PJSFRIWCGOHTNF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091058.txt b/BAFG/MSBNK-BAFG-CSL2311091058.txt index 0f5d18137e1..d7c9de815ce 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091058.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091058.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(Cl)cc1 CH$IUPAC: InChI=1S/C6H5ClO/c7-5-1-3-6(8)4-2-5/h1-4,8H CH$LINK: CAS 106-48-9 CH$LINK: INCHIKEY WXNZTHHGJRFXKQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002320; Organic compounds; Benzenoids; Phenols; Halophenols AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091059.txt b/BAFG/MSBNK-BAFG-CSL2311091059.txt index b24f9adc142..ef3b1f00818 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091059.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091059.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(Cl)cc1 CH$IUPAC: InChI=1S/C6H5ClO/c7-5-1-3-6(8)4-2-5/h1-4,8H CH$LINK: CAS 106-48-9 CH$LINK: INCHIKEY WXNZTHHGJRFXKQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002320; Organic compounds; Benzenoids; Phenols; Halophenols AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109106.txt b/BAFG/MSBNK-BAFG-CSL231109106.txt index 746c8d69650..54e2109bbb5 100644 --- a/BAFG/MSBNK-BAFG-CSL231109106.txt +++ b/BAFG/MSBNK-BAFG-CSL231109106.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCC[N+](C)(C)Cc1ccccc1 CH$IUPAC: InChI=1S/C17H30N/c1-4-5-6-7-8-12-15-18(2,3)16-17-13-10-9-11-14-17/h9-11,13-14H,4-8,12,15-16H2,1-3H3/q+1 CH$LINK: CAS 46917-11-7 CH$LINK: INCHIKEY SHFLYPPECXRCFO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091060.txt b/BAFG/MSBNK-BAFG-CSL2311091060.txt index 5217db8455d..d44254ce9ed 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091060.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091060.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(Cl)cc1 CH$IUPAC: InChI=1S/C6H5ClO/c7-5-1-3-6(8)4-2-5/h1-4,8H CH$LINK: CAS 106-48-9 CH$LINK: INCHIKEY WXNZTHHGJRFXKQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002320; Organic compounds; Benzenoids; Phenols; Halophenols AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091061.txt b/BAFG/MSBNK-BAFG-CSL2311091061.txt index f46b9329c6e..b07a538a50e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091061.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091061.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(Cl)cc1 CH$IUPAC: InChI=1S/C6H5ClO/c7-5-1-3-6(8)4-2-5/h1-4,8H CH$LINK: CAS 106-48-9 CH$LINK: INCHIKEY WXNZTHHGJRFXKQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002320; Organic compounds; Benzenoids; Phenols; Halophenols AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091062.txt b/BAFG/MSBNK-BAFG-CSL2311091062.txt index 15689f9f5c0..6b82bde8658 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091062.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091062.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(Cl)cc1 CH$IUPAC: InChI=1S/C6H5ClO/c7-5-1-3-6(8)4-2-5/h1-4,8H CH$LINK: CAS 106-48-9 CH$LINK: INCHIKEY WXNZTHHGJRFXKQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002320; Organic compounds; Benzenoids; Phenols; Halophenols AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091063.txt b/BAFG/MSBNK-BAFG-CSL2311091063.txt index 98a72782c13..9d4c7a04e5d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091063.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091063.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(Cl)cc1 CH$IUPAC: InChI=1S/C6H5ClO/c7-5-1-3-6(8)4-2-5/h1-4,8H CH$LINK: CAS 106-48-9 CH$LINK: INCHIKEY WXNZTHHGJRFXKQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002320; Organic compounds; Benzenoids; Phenols; Halophenols AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091064.txt b/BAFG/MSBNK-BAFG-CSL2311091064.txt index c2d96396caf..9141ead9155 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091064.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091064.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(Cl)cc1 CH$IUPAC: InChI=1S/C6H5ClO/c7-5-1-3-6(8)4-2-5/h1-4,8H CH$LINK: CAS 106-48-9 CH$LINK: INCHIKEY WXNZTHHGJRFXKQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002320; Organic compounds; Benzenoids; Phenols; Halophenols AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091065.txt b/BAFG/MSBNK-BAFG-CSL2311091065.txt index 5966df0926b..5bdcf062568 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091065.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091065.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(Cl)cc1 CH$IUPAC: InChI=1S/C6H5ClO/c7-5-1-3-6(8)4-2-5/h1-4,8H CH$LINK: CAS 106-48-9 CH$LINK: INCHIKEY WXNZTHHGJRFXKQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002320; Organic compounds; Benzenoids; Phenols; Halophenols AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091066.txt b/BAFG/MSBNK-BAFG-CSL2311091066.txt index 960e83ff213..a01f0e27463 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091066.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091066.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(Cl)cc1 CH$IUPAC: InChI=1S/C6H5ClO/c7-5-1-3-6(8)4-2-5/h1-4,8H CH$LINK: CAS 106-48-9 CH$LINK: INCHIKEY WXNZTHHGJRFXKQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002320; Organic compounds; Benzenoids; Phenols; Halophenols AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091067.txt b/BAFG/MSBNK-BAFG-CSL2311091067.txt index bff34acd7a5..6fdbb0d8e5d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091067.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091067.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(Cl)cc1 CH$IUPAC: InChI=1S/C6H5ClO/c7-5-1-3-6(8)4-2-5/h1-4,8H CH$LINK: CAS 106-48-9 CH$LINK: INCHIKEY WXNZTHHGJRFXKQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002320; Organic compounds; Benzenoids; Phenols; Halophenols AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091068.txt b/BAFG/MSBNK-BAFG-CSL2311091068.txt index e606027e779..7111575e74d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091068.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091068.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(Cl)cc1 CH$IUPAC: InChI=1S/C6H5ClO/c7-5-1-3-6(8)4-2-5/h1-4,8H CH$LINK: CAS 106-48-9 CH$LINK: INCHIKEY WXNZTHHGJRFXKQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002320; Organic compounds; Benzenoids; Phenols; Halophenols AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091069.txt b/BAFG/MSBNK-BAFG-CSL2311091069.txt index 051fecceae8..526b3dc4094 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091069.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091069.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(Cl)cc1 CH$IUPAC: InChI=1S/C6H5ClO/c7-5-1-3-6(8)4-2-5/h1-4,8H CH$LINK: CAS 106-48-9 CH$LINK: INCHIKEY WXNZTHHGJRFXKQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002320; Organic compounds; Benzenoids; Phenols; Halophenols AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109107.txt b/BAFG/MSBNK-BAFG-CSL231109107.txt index 49eb7aca867..66bf959f517 100644 --- a/BAFG/MSBNK-BAFG-CSL231109107.txt +++ b/BAFG/MSBNK-BAFG-CSL231109107.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCC[N+](C)(C)Cc1ccccc1 CH$IUPAC: InChI=1S/C17H30N/c1-4-5-6-7-8-12-15-18(2,3)16-17-13-10-9-11-14-17/h9-11,13-14H,4-8,12,15-16H2,1-3H3/q+1 CH$LINK: CAS 46917-11-7 CH$LINK: INCHIKEY SHFLYPPECXRCFO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091070.txt b/BAFG/MSBNK-BAFG-CSL2311091070.txt index 5116f6aa72f..9952b73c086 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091070.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091070.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(Cl)cc1 CH$IUPAC: InChI=1S/C6H5ClO/c7-5-1-3-6(8)4-2-5/h1-4,8H CH$LINK: CAS 106-48-9 CH$LINK: INCHIKEY WXNZTHHGJRFXKQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002320; Organic compounds; Benzenoids; Phenols; Halophenols AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091071.txt b/BAFG/MSBNK-BAFG-CSL2311091071.txt index 40773abf646..c34c4923d98 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091071.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091071.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(Cl)cc1 CH$IUPAC: InChI=1S/C6H5ClO/c7-5-1-3-6(8)4-2-5/h1-4,8H CH$LINK: CAS 106-48-9 CH$LINK: INCHIKEY WXNZTHHGJRFXKQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002320; Organic compounds; Benzenoids; Phenols; Halophenols AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091072.txt b/BAFG/MSBNK-BAFG-CSL2311091072.txt index 634f6d3e8b5..69eb868d1c6 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091072.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091072.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(Cl)cc1 CH$IUPAC: InChI=1S/C6H5ClO/c7-5-1-3-6(8)4-2-5/h1-4,8H CH$LINK: CAS 106-48-9 CH$LINK: INCHIKEY WXNZTHHGJRFXKQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002320; Organic compounds; Benzenoids; Phenols; Halophenols AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091073.txt b/BAFG/MSBNK-BAFG-CSL2311091073.txt index 9e58fffd890..c111a719934 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091073.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091073.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(Cl)cc1 CH$IUPAC: InChI=1S/C6H5ClO/c7-5-1-3-6(8)4-2-5/h1-4,8H CH$LINK: CAS 106-48-9 CH$LINK: INCHIKEY WXNZTHHGJRFXKQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002320; Organic compounds; Benzenoids; Phenols; Halophenols AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091074.txt b/BAFG/MSBNK-BAFG-CSL2311091074.txt index 75fbef5245e..eb0f3e1eb2c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091074.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091074.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(CC)O[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)C(O)=O CH$IUPAC: InChI=1S/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+,13+/m0/s1 CH$LINK: CAS 187227-45-8 CH$LINK: INCHIKEY NENPYTRHICXVCS-YNEHKIRRSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091075.txt b/BAFG/MSBNK-BAFG-CSL2311091075.txt index 8505527d6df..4003b1f0f8c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091075.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091075.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(CC)O[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)C(O)=O CH$IUPAC: InChI=1S/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+,13+/m0/s1 CH$LINK: CAS 187227-45-8 CH$LINK: INCHIKEY NENPYTRHICXVCS-YNEHKIRRSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091076.txt b/BAFG/MSBNK-BAFG-CSL2311091076.txt index 2b567952625..560ee71c3f9 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091076.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091076.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(CC)O[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)C(O)=O CH$IUPAC: InChI=1S/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+,13+/m0/s1 CH$LINK: CAS 187227-45-8 CH$LINK: INCHIKEY NENPYTRHICXVCS-YNEHKIRRSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091077.txt b/BAFG/MSBNK-BAFG-CSL2311091077.txt index 442581a4a68..9e97c5f2e9c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091077.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091077.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(CC)O[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)C(O)=O CH$IUPAC: InChI=1S/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+,13+/m0/s1 CH$LINK: CAS 187227-45-8 CH$LINK: INCHIKEY NENPYTRHICXVCS-YNEHKIRRSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091078.txt b/BAFG/MSBNK-BAFG-CSL2311091078.txt index d53c2d1884c..70f856a5274 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091078.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091078.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(CC)O[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)C(O)=O CH$IUPAC: InChI=1S/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+,13+/m0/s1 CH$LINK: CAS 187227-45-8 CH$LINK: INCHIKEY NENPYTRHICXVCS-YNEHKIRRSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091079.txt b/BAFG/MSBNK-BAFG-CSL2311091079.txt index 75789b77670..085f7399aaa 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091079.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091079.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(CC)O[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)C(O)=O CH$IUPAC: InChI=1S/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+,13+/m0/s1 CH$LINK: CAS 187227-45-8 CH$LINK: INCHIKEY NENPYTRHICXVCS-YNEHKIRRSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109108.txt b/BAFG/MSBNK-BAFG-CSL231109108.txt index 15aec9929f3..ac3fa87ebc2 100644 --- a/BAFG/MSBNK-BAFG-CSL231109108.txt +++ b/BAFG/MSBNK-BAFG-CSL231109108.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCC[N+](C)(C)Cc1ccccc1 CH$IUPAC: InChI=1S/C17H30N/c1-4-5-6-7-8-12-15-18(2,3)16-17-13-10-9-11-14-17/h9-11,13-14H,4-8,12,15-16H2,1-3H3/q+1 CH$LINK: CAS 46917-11-7 CH$LINK: INCHIKEY SHFLYPPECXRCFO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091080.txt b/BAFG/MSBNK-BAFG-CSL2311091080.txt index ad7ee290756..8d7d3da355f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091080.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091080.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(CC)O[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)C(O)=O CH$IUPAC: InChI=1S/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+,13+/m0/s1 CH$LINK: CAS 187227-45-8 CH$LINK: INCHIKEY NENPYTRHICXVCS-YNEHKIRRSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091081.txt b/BAFG/MSBNK-BAFG-CSL2311091081.txt index bc4851eb7e3..a56b4901f6c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091081.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091081.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(CC)O[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)C(O)=O CH$IUPAC: InChI=1S/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+,13+/m0/s1 CH$LINK: CAS 187227-45-8 CH$LINK: INCHIKEY NENPYTRHICXVCS-YNEHKIRRSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091082.txt b/BAFG/MSBNK-BAFG-CSL2311091082.txt index a8d4481e419..bdf3de60393 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091082.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091082.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(CC)O[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)C(O)=O CH$IUPAC: InChI=1S/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+,13+/m0/s1 CH$LINK: CAS 187227-45-8 CH$LINK: INCHIKEY NENPYTRHICXVCS-YNEHKIRRSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091083.txt b/BAFG/MSBNK-BAFG-CSL2311091083.txt index 4a39c490e24..4fd0838f1a9 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091083.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091083.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(CC)O[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)C(O)=O CH$IUPAC: InChI=1S/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+,13+/m0/s1 CH$LINK: CAS 187227-45-8 CH$LINK: INCHIKEY NENPYTRHICXVCS-YNEHKIRRSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091084.txt b/BAFG/MSBNK-BAFG-CSL2311091084.txt index 61d309f5fdc..929e80cdb4f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091084.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091084.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(CC)O[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)C(O)=O CH$IUPAC: InChI=1S/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+,13+/m0/s1 CH$LINK: CAS 187227-45-8 CH$LINK: INCHIKEY NENPYTRHICXVCS-YNEHKIRRSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091085.txt b/BAFG/MSBNK-BAFG-CSL2311091085.txt index 3354a351bf1..2147ff2d080 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091085.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091085.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(CC)O[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)C(O)=O CH$IUPAC: InChI=1S/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+,13+/m0/s1 CH$LINK: CAS 187227-45-8 CH$LINK: INCHIKEY NENPYTRHICXVCS-YNEHKIRRSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091086.txt b/BAFG/MSBNK-BAFG-CSL2311091086.txt index 024c150aed7..2a50692d932 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091086.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091086.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(CC)O[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)C(O)=O CH$IUPAC: InChI=1S/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+,13+/m0/s1 CH$LINK: CAS 187227-45-8 CH$LINK: INCHIKEY NENPYTRHICXVCS-YNEHKIRRSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091087.txt b/BAFG/MSBNK-BAFG-CSL2311091087.txt index 76cae6869d2..1ee3ac47556 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091087.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091087.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(CC)O[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)C(O)=O CH$IUPAC: InChI=1S/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+,13+/m0/s1 CH$LINK: CAS 187227-45-8 CH$LINK: INCHIKEY NENPYTRHICXVCS-YNEHKIRRSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091088.txt b/BAFG/MSBNK-BAFG-CSL2311091088.txt index 229df672030..d6cfcb4197f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091088.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091088.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(CC)O[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)C(O)=O CH$IUPAC: InChI=1S/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+,13+/m0/s1 CH$LINK: CAS 187227-45-8 CH$LINK: INCHIKEY NENPYTRHICXVCS-YNEHKIRRSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091089.txt b/BAFG/MSBNK-BAFG-CSL2311091089.txt index 6225913ca6d..7bac75d31ce 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091089.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091089.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(CC)O[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)C(O)=O CH$IUPAC: InChI=1S/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+,13+/m0/s1 CH$LINK: CAS 187227-45-8 CH$LINK: INCHIKEY NENPYTRHICXVCS-YNEHKIRRSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109109.txt b/BAFG/MSBNK-BAFG-CSL231109109.txt index 9de8eadc3d7..834b947c60f 100644 --- a/BAFG/MSBNK-BAFG-CSL231109109.txt +++ b/BAFG/MSBNK-BAFG-CSL231109109.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCC[N+](C)(C)Cc1ccccc1 CH$IUPAC: InChI=1S/C17H30N/c1-4-5-6-7-8-12-15-18(2,3)16-17-13-10-9-11-14-17/h9-11,13-14H,4-8,12,15-16H2,1-3H3/q+1 CH$LINK: CAS 46917-11-7 CH$LINK: INCHIKEY SHFLYPPECXRCFO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091090.txt b/BAFG/MSBNK-BAFG-CSL2311091090.txt index be34a9884d1..b22b580874e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091090.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091090.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN1CCCC1CNC(=O)c2cc(c(cc2O)N)S(=O)(=O)CC CH$IUPAC: InChI=1S/C16H25N3O4S/c1-3-19-7-5-6-11(19)10-18-16(21)12-8-15(24(22,23)4-2)13(17)9-14(12)20/h8-9,11,20H,3-7,10,17H2,1-2H3,(H,18,21) CH$LINK: CAS 148516-54-5 CH$LINK: INCHIKEY XBIBUXBARDPHCJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091091.txt b/BAFG/MSBNK-BAFG-CSL2311091091.txt index 7cb1ecd628d..76e1ec37574 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091091.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091091.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN1CCCC1CNC(=O)c2cc(c(cc2O)N)S(=O)(=O)CC CH$IUPAC: InChI=1S/C16H25N3O4S/c1-3-19-7-5-6-11(19)10-18-16(21)12-8-15(24(22,23)4-2)13(17)9-14(12)20/h8-9,11,20H,3-7,10,17H2,1-2H3,(H,18,21) CH$LINK: CAS 148516-54-5 CH$LINK: INCHIKEY XBIBUXBARDPHCJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091092.txt b/BAFG/MSBNK-BAFG-CSL2311091092.txt index 7355596d1ed..b436dc48b87 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091092.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091092.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN1CCCC1CNC(=O)c2cc(c(cc2O)N)S(=O)(=O)CC CH$IUPAC: InChI=1S/C16H25N3O4S/c1-3-19-7-5-6-11(19)10-18-16(21)12-8-15(24(22,23)4-2)13(17)9-14(12)20/h8-9,11,20H,3-7,10,17H2,1-2H3,(H,18,21) CH$LINK: CAS 148516-54-5 CH$LINK: INCHIKEY XBIBUXBARDPHCJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091093.txt b/BAFG/MSBNK-BAFG-CSL2311091093.txt index 7840b3985aa..d34bd2dec03 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091093.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091093.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN1CCCC1CNC(=O)c2cc(c(cc2O)N)S(=O)(=O)CC CH$IUPAC: InChI=1S/C16H25N3O4S/c1-3-19-7-5-6-11(19)10-18-16(21)12-8-15(24(22,23)4-2)13(17)9-14(12)20/h8-9,11,20H,3-7,10,17H2,1-2H3,(H,18,21) CH$LINK: CAS 148516-54-5 CH$LINK: INCHIKEY XBIBUXBARDPHCJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091094.txt b/BAFG/MSBNK-BAFG-CSL2311091094.txt index 4784cb051fc..163a4b5bffd 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091094.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091094.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN1CCCC1CNC(=O)c2cc(c(cc2O)N)S(=O)(=O)CC CH$IUPAC: InChI=1S/C16H25N3O4S/c1-3-19-7-5-6-11(19)10-18-16(21)12-8-15(24(22,23)4-2)13(17)9-14(12)20/h8-9,11,20H,3-7,10,17H2,1-2H3,(H,18,21) CH$LINK: CAS 148516-54-5 CH$LINK: INCHIKEY XBIBUXBARDPHCJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091095.txt b/BAFG/MSBNK-BAFG-CSL2311091095.txt index 0a364092d56..813a0b31a2a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091095.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091095.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN1CCCC1CNC(=O)c2cc(c(cc2O)N)S(=O)(=O)CC CH$IUPAC: InChI=1S/C16H25N3O4S/c1-3-19-7-5-6-11(19)10-18-16(21)12-8-15(24(22,23)4-2)13(17)9-14(12)20/h8-9,11,20H,3-7,10,17H2,1-2H3,(H,18,21) CH$LINK: CAS 148516-54-5 CH$LINK: INCHIKEY XBIBUXBARDPHCJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091096.txt b/BAFG/MSBNK-BAFG-CSL2311091096.txt index af713f922de..2a45480efd2 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091096.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091096.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN1CCCC1CNC(=O)c2cc(c(cc2O)N)S(=O)(=O)CC CH$IUPAC: InChI=1S/C16H25N3O4S/c1-3-19-7-5-6-11(19)10-18-16(21)12-8-15(24(22,23)4-2)13(17)9-14(12)20/h8-9,11,20H,3-7,10,17H2,1-2H3,(H,18,21) CH$LINK: CAS 148516-54-5 CH$LINK: INCHIKEY XBIBUXBARDPHCJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091097.txt b/BAFG/MSBNK-BAFG-CSL2311091097.txt index baf4ca0d3a7..0b35512924c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091097.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091097.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN1CCCC1CNC(=O)c2cc(c(cc2O)N)S(=O)(=O)CC CH$IUPAC: InChI=1S/C16H25N3O4S/c1-3-19-7-5-6-11(19)10-18-16(21)12-8-15(24(22,23)4-2)13(17)9-14(12)20/h8-9,11,20H,3-7,10,17H2,1-2H3,(H,18,21) CH$LINK: CAS 148516-54-5 CH$LINK: INCHIKEY XBIBUXBARDPHCJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091098.txt b/BAFG/MSBNK-BAFG-CSL2311091098.txt index ce80472063a..1b3e77003bc 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091098.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091098.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN1CCCC1CNC(=O)c2cc(c(cc2O)N)S(=O)(=O)CC CH$IUPAC: InChI=1S/C16H25N3O4S/c1-3-19-7-5-6-11(19)10-18-16(21)12-8-15(24(22,23)4-2)13(17)9-14(12)20/h8-9,11,20H,3-7,10,17H2,1-2H3,(H,18,21) CH$LINK: CAS 148516-54-5 CH$LINK: INCHIKEY XBIBUXBARDPHCJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091099.txt b/BAFG/MSBNK-BAFG-CSL2311091099.txt index bb08f5d88f5..fbdf8564f67 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091099.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091099.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN1CCCC1CNC(=O)c2cc(c(cc2O)N)S(=O)(=O)CC CH$IUPAC: InChI=1S/C16H25N3O4S/c1-3-19-7-5-6-11(19)10-18-16(21)12-8-15(24(22,23)4-2)13(17)9-14(12)20/h8-9,11,20H,3-7,10,17H2,1-2H3,(H,18,21) CH$LINK: CAS 148516-54-5 CH$LINK: INCHIKEY XBIBUXBARDPHCJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23110911.txt b/BAFG/MSBNK-BAFG-CSL23110911.txt index 438e3c47d50..b48e343b60d 100644 --- a/BAFG/MSBNK-BAFG-CSL23110911.txt +++ b/BAFG/MSBNK-BAFG-CSL23110911.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCC[N+](C)(C)CCNC(=O)CCCCCCCCCCC CH$IUPAC: InChI=1S/C30H62N2O/c1-5-7-9-11-13-15-16-17-19-21-23-25-28-32(3,4)29-27-31-30(33)26-24-22-20-18-14-12-10-8-6-2/h5-29H2,1-4H3/p+1 CH$LINK: CAS 114622-57-0 CH$LINK: INCHIKEY FFBIRENCNBBTSF-UHFFFAOYSA-O +CH$LINK: ChemOnt CHEMONTID:0000331; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty amides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109110.txt b/BAFG/MSBNK-BAFG-CSL231109110.txt index fed570e8921..94bd6445a6e 100644 --- a/BAFG/MSBNK-BAFG-CSL231109110.txt +++ b/BAFG/MSBNK-BAFG-CSL231109110.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCC[N+](C)(C)Cc1ccccc1 CH$IUPAC: InChI=1S/C17H30N/c1-4-5-6-7-8-12-15-18(2,3)16-17-13-10-9-11-14-17/h9-11,13-14H,4-8,12,15-16H2,1-3H3/q+1 CH$LINK: CAS 46917-11-7 CH$LINK: INCHIKEY SHFLYPPECXRCFO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091100.txt b/BAFG/MSBNK-BAFG-CSL2311091100.txt index df7221f2330..2fe7d8127cd 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091100.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091100.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN1CCCC1CNC(=O)c2cc(c(cc2O)N)S(=O)(=O)CC CH$IUPAC: InChI=1S/C16H25N3O4S/c1-3-19-7-5-6-11(19)10-18-16(21)12-8-15(24(22,23)4-2)13(17)9-14(12)20/h8-9,11,20H,3-7,10,17H2,1-2H3,(H,18,21) CH$LINK: CAS 148516-54-5 CH$LINK: INCHIKEY XBIBUXBARDPHCJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091101.txt b/BAFG/MSBNK-BAFG-CSL2311091101.txt index c5ab5620e44..6e307ecf558 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091101.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091101.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN1CCCC1CNC(=O)c2cc(c(cc2O)N)S(=O)(=O)CC CH$IUPAC: InChI=1S/C16H25N3O4S/c1-3-19-7-5-6-11(19)10-18-16(21)12-8-15(24(22,23)4-2)13(17)9-14(12)20/h8-9,11,20H,3-7,10,17H2,1-2H3,(H,18,21) CH$LINK: CAS 148516-54-5 CH$LINK: INCHIKEY XBIBUXBARDPHCJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091102.txt b/BAFG/MSBNK-BAFG-CSL2311091102.txt index c21fee0640e..1d10103c17a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091102.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091102.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN1CCCC1CNC(=O)c2cc(c(cc2O)N)S(=O)(=O)CC CH$IUPAC: InChI=1S/C16H25N3O4S/c1-3-19-7-5-6-11(19)10-18-16(21)12-8-15(24(22,23)4-2)13(17)9-14(12)20/h8-9,11,20H,3-7,10,17H2,1-2H3,(H,18,21) CH$LINK: CAS 148516-54-5 CH$LINK: INCHIKEY XBIBUXBARDPHCJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091103.txt b/BAFG/MSBNK-BAFG-CSL2311091103.txt index 138c3426fe3..a97d78cc894 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091103.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091103.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN1CCCC1CNC(=O)c2cc(c(cc2O)N)S(=O)(=O)CC CH$IUPAC: InChI=1S/C16H25N3O4S/c1-3-19-7-5-6-11(19)10-18-16(21)12-8-15(24(22,23)4-2)13(17)9-14(12)20/h8-9,11,20H,3-7,10,17H2,1-2H3,(H,18,21) CH$LINK: CAS 148516-54-5 CH$LINK: INCHIKEY XBIBUXBARDPHCJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091104.txt b/BAFG/MSBNK-BAFG-CSL2311091104.txt index a5e12742cb0..06053ee1d46 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091104.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091104.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN1CCCC1CNC(=O)c2cc(c(cc2O)N)S(=O)(=O)CC CH$IUPAC: InChI=1S/C16H25N3O4S/c1-3-19-7-5-6-11(19)10-18-16(21)12-8-15(24(22,23)4-2)13(17)9-14(12)20/h8-9,11,20H,3-7,10,17H2,1-2H3,(H,18,21) CH$LINK: CAS 148516-54-5 CH$LINK: INCHIKEY XBIBUXBARDPHCJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091105.txt b/BAFG/MSBNK-BAFG-CSL2311091105.txt index e46a5d50484..cb08e53ad50 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091105.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091105.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN1CCCC1CNC(=O)c2cc(c(cc2O)N)S(=O)(=O)CC CH$IUPAC: InChI=1S/C16H25N3O4S/c1-3-19-7-5-6-11(19)10-18-16(21)12-8-15(24(22,23)4-2)13(17)9-14(12)20/h8-9,11,20H,3-7,10,17H2,1-2H3,(H,18,21) CH$LINK: CAS 148516-54-5 CH$LINK: INCHIKEY XBIBUXBARDPHCJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091106.txt b/BAFG/MSBNK-BAFG-CSL2311091106.txt index 59ace2af76f..c85a06467e9 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091106.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091106.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C1NC(=O)C2=CNNC2=N1 CH$IUPAC: InChI=1S/C5H4N4O2/c10-4-2-1-6-9-3(2)7-5(11)8-4/h1H,(H3,6,7,8,9,10,11) CH$LINK: CAS 2465-59-0 CH$LINK: INCHIKEY HXNFUBHNUDHIGC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091107.txt b/BAFG/MSBNK-BAFG-CSL2311091107.txt index 16d42abccef..e74d6e8afd1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091107.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091107.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C1NC(=O)C2=CNNC2=N1 CH$IUPAC: InChI=1S/C5H4N4O2/c10-4-2-1-6-9-3(2)7-5(11)8-4/h1H,(H3,6,7,8,9,10,11) CH$LINK: CAS 2465-59-0 CH$LINK: INCHIKEY HXNFUBHNUDHIGC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091108.txt b/BAFG/MSBNK-BAFG-CSL2311091108.txt index 483d4ab9244..7070f1f436b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091108.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091108.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C1NC(=O)C2=CNNC2=N1 CH$IUPAC: InChI=1S/C5H4N4O2/c10-4-2-1-6-9-3(2)7-5(11)8-4/h1H,(H3,6,7,8,9,10,11) CH$LINK: CAS 2465-59-0 CH$LINK: INCHIKEY HXNFUBHNUDHIGC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091109.txt b/BAFG/MSBNK-BAFG-CSL2311091109.txt index be4a553dddd..ba71177065d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091109.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091109.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C1NC(=O)C2=CNNC2=N1 CH$IUPAC: InChI=1S/C5H4N4O2/c10-4-2-1-6-9-3(2)7-5(11)8-4/h1H,(H3,6,7,8,9,10,11) CH$LINK: CAS 2465-59-0 CH$LINK: INCHIKEY HXNFUBHNUDHIGC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109111.txt b/BAFG/MSBNK-BAFG-CSL231109111.txt index 7490775b387..3d447ea0a2d 100644 --- a/BAFG/MSBNK-BAFG-CSL231109111.txt +++ b/BAFG/MSBNK-BAFG-CSL231109111.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCC[N+](C)(C)Cc1ccccc1 CH$IUPAC: InChI=1S/C17H30N/c1-4-5-6-7-8-12-15-18(2,3)16-17-13-10-9-11-14-17/h9-11,13-14H,4-8,12,15-16H2,1-3H3/q+1 CH$LINK: CAS 46917-11-7 CH$LINK: INCHIKEY SHFLYPPECXRCFO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091110.txt b/BAFG/MSBNK-BAFG-CSL2311091110.txt index 929f913ac54..2dddcda17fb 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091110.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091110.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C1NC(=O)C2=CNNC2=N1 CH$IUPAC: InChI=1S/C5H4N4O2/c10-4-2-1-6-9-3(2)7-5(11)8-4/h1H,(H3,6,7,8,9,10,11) CH$LINK: CAS 2465-59-0 CH$LINK: INCHIKEY HXNFUBHNUDHIGC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091111.txt b/BAFG/MSBNK-BAFG-CSL2311091111.txt index e7825743136..d9114fa1b9b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091111.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091111.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C1NC(=O)C2=CNNC2=N1 CH$IUPAC: InChI=1S/C5H4N4O2/c10-4-2-1-6-9-3(2)7-5(11)8-4/h1H,(H3,6,7,8,9,10,11) CH$LINK: CAS 2465-59-0 CH$LINK: INCHIKEY HXNFUBHNUDHIGC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091112.txt b/BAFG/MSBNK-BAFG-CSL2311091112.txt index c94a6cf9ddc..1e0e09b2bcb 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091112.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091112.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C1NC(=O)C2=CNNC2=N1 CH$IUPAC: InChI=1S/C5H4N4O2/c10-4-2-1-6-9-3(2)7-5(11)8-4/h1H,(H3,6,7,8,9,10,11) CH$LINK: CAS 2465-59-0 CH$LINK: INCHIKEY HXNFUBHNUDHIGC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091113.txt b/BAFG/MSBNK-BAFG-CSL2311091113.txt index e52652b587d..613a92ba262 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091113.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091113.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C1NC(=O)C2=CNNC2=N1 CH$IUPAC: InChI=1S/C5H4N4O2/c10-4-2-1-6-9-3(2)7-5(11)8-4/h1H,(H3,6,7,8,9,10,11) CH$LINK: CAS 2465-59-0 CH$LINK: INCHIKEY HXNFUBHNUDHIGC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091114.txt b/BAFG/MSBNK-BAFG-CSL2311091114.txt index eafc537389e..8567cd29c8f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091114.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091114.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C1NC(=O)C2=CNNC2=N1 CH$IUPAC: InChI=1S/C5H4N4O2/c10-4-2-1-6-9-3(2)7-5(11)8-4/h1H,(H3,6,7,8,9,10,11) CH$LINK: CAS 2465-59-0 CH$LINK: INCHIKEY HXNFUBHNUDHIGC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091115.txt b/BAFG/MSBNK-BAFG-CSL2311091115.txt index 8c3aafc4ff4..65dcf52cc03 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091115.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091115.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C1NC(=O)C2=CNNC2=N1 CH$IUPAC: InChI=1S/C5H4N4O2/c10-4-2-1-6-9-3(2)7-5(11)8-4/h1H,(H3,6,7,8,9,10,11) CH$LINK: CAS 2465-59-0 CH$LINK: INCHIKEY HXNFUBHNUDHIGC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091116.txt b/BAFG/MSBNK-BAFG-CSL2311091116.txt index 01d1440acf6..565e5480d92 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091116.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091116.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C1NC(=O)C2=CNNC2=N1 CH$IUPAC: InChI=1S/C5H4N4O2/c10-4-2-1-6-9-3(2)7-5(11)8-4/h1H,(H3,6,7,8,9,10,11) CH$LINK: CAS 2465-59-0 CH$LINK: INCHIKEY HXNFUBHNUDHIGC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091117.txt b/BAFG/MSBNK-BAFG-CSL2311091117.txt index 47e8560f8f1..968ff70cdfd 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091117.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091117.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C1NC(=O)C2=CNNC2=N1 CH$IUPAC: InChI=1S/C5H4N4O2/c10-4-2-1-6-9-3(2)7-5(11)8-4/h1H,(H3,6,7,8,9,10,11) CH$LINK: CAS 2465-59-0 CH$LINK: INCHIKEY HXNFUBHNUDHIGC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091118.txt b/BAFG/MSBNK-BAFG-CSL2311091118.txt index 717ca019a3c..4c8031e6834 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091118.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091118.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C1NC(=O)C2=CNNC2=N1 CH$IUPAC: InChI=1S/C5H4N4O2/c10-4-2-1-6-9-3(2)7-5(11)8-4/h1H,(H3,6,7,8,9,10,11) CH$LINK: CAS 2465-59-0 CH$LINK: INCHIKEY HXNFUBHNUDHIGC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091119.txt b/BAFG/MSBNK-BAFG-CSL2311091119.txt index 8ab8066923b..0ae8bb5a973 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091119.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091119.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C1NC(=O)C2=CNNC2=N1 CH$IUPAC: InChI=1S/C5H4N4O2/c10-4-2-1-6-9-3(2)7-5(11)8-4/h1H,(H3,6,7,8,9,10,11) CH$LINK: CAS 2465-59-0 CH$LINK: INCHIKEY HXNFUBHNUDHIGC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109112.txt b/BAFG/MSBNK-BAFG-CSL231109112.txt index 0cc30e7eac1..b387a3bc767 100644 --- a/BAFG/MSBNK-BAFG-CSL231109112.txt +++ b/BAFG/MSBNK-BAFG-CSL231109112.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCC[N+](C)(C)Cc1ccccc1 CH$IUPAC: InChI=1S/C17H30N/c1-4-5-6-7-8-12-15-18(2,3)16-17-13-10-9-11-14-17/h9-11,13-14H,4-8,12,15-16H2,1-3H3/q+1 CH$LINK: CAS 46917-11-7 CH$LINK: INCHIKEY SHFLYPPECXRCFO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091120.txt b/BAFG/MSBNK-BAFG-CSL2311091120.txt index 4baa5ddf579..69932c75c42 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091120.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091120.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C1NC(=O)C2=CNNC2=N1 CH$IUPAC: InChI=1S/C5H4N4O2/c10-4-2-1-6-9-3(2)7-5(11)8-4/h1H,(H3,6,7,8,9,10,11) CH$LINK: CAS 2465-59-0 CH$LINK: INCHIKEY HXNFUBHNUDHIGC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091121.txt b/BAFG/MSBNK-BAFG-CSL2311091121.txt index b5afa706270..5b8a0b3af12 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091121.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091121.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C1NC(=O)C2=CNNC2=N1 CH$IUPAC: InChI=1S/C5H4N4O2/c10-4-2-1-6-9-3(2)7-5(11)8-4/h1H,(H3,6,7,8,9,10,11) CH$LINK: CAS 2465-59-0 CH$LINK: INCHIKEY HXNFUBHNUDHIGC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091122.txt b/BAFG/MSBNK-BAFG-CSL2311091122.txt index 5637f4f3c1d..30ce363fb21 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091122.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091122.txt @@ -15,6 +15,7 @@ CH$SMILES: CNC(=C[N+](=O)[O-])NCCSCC1=CC=C(O1)C[N+](C)(C)[O-] CH$IUPAC: InChI=1S/C13H22N4O4S/c1-14-13(8-16(18)19)15-6-7-22-10-12-5-4-11(21-12)9-17(2,3)20/h4-5,8,14-15H,6-7,9-10H2,1-3H3 CH$LINK: CAS 73857-20-2 CH$LINK: INCHIKEY DFJVUWAHTQPQCV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004144; Organic compounds; Organoheterocyclic compounds; Heteroaromatic compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091123.txt b/BAFG/MSBNK-BAFG-CSL2311091123.txt index 82040a8d8b9..6236e9cd274 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091123.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091123.txt @@ -15,6 +15,7 @@ CH$SMILES: CNC(=C[N+](=O)[O-])NCCSCC1=CC=C(O1)C[N+](C)(C)[O-] CH$IUPAC: InChI=1S/C13H22N4O4S/c1-14-13(8-16(18)19)15-6-7-22-10-12-5-4-11(21-12)9-17(2,3)20/h4-5,8,14-15H,6-7,9-10H2,1-3H3 CH$LINK: CAS 73857-20-2 CH$LINK: INCHIKEY DFJVUWAHTQPQCV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004144; Organic compounds; Organoheterocyclic compounds; Heteroaromatic compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091124.txt b/BAFG/MSBNK-BAFG-CSL2311091124.txt index 89666d80bdc..4ab82a2dc7d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091124.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091124.txt @@ -15,6 +15,7 @@ CH$SMILES: CNC(=C[N+](=O)[O-])NCCSCC1=CC=C(O1)C[N+](C)(C)[O-] CH$IUPAC: InChI=1S/C13H22N4O4S/c1-14-13(8-16(18)19)15-6-7-22-10-12-5-4-11(21-12)9-17(2,3)20/h4-5,8,14-15H,6-7,9-10H2,1-3H3 CH$LINK: CAS 73857-20-2 CH$LINK: INCHIKEY DFJVUWAHTQPQCV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004144; Organic compounds; Organoheterocyclic compounds; Heteroaromatic compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091125.txt b/BAFG/MSBNK-BAFG-CSL2311091125.txt index b77e4992256..12deb1a5df2 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091125.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091125.txt @@ -15,6 +15,7 @@ CH$SMILES: CNC(=C[N+](=O)[O-])NCCSCC1=CC=C(O1)C[N+](C)(C)[O-] CH$IUPAC: InChI=1S/C13H22N4O4S/c1-14-13(8-16(18)19)15-6-7-22-10-12-5-4-11(21-12)9-17(2,3)20/h4-5,8,14-15H,6-7,9-10H2,1-3H3 CH$LINK: CAS 73857-20-2 CH$LINK: INCHIKEY DFJVUWAHTQPQCV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004144; Organic compounds; Organoheterocyclic compounds; Heteroaromatic compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091126.txt b/BAFG/MSBNK-BAFG-CSL2311091126.txt index dc6672a7753..469138bfffb 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091126.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091126.txt @@ -15,6 +15,7 @@ CH$SMILES: CNC(=C[N+](=O)[O-])NCCSCC1=CC=C(O1)C[N+](C)(C)[O-] CH$IUPAC: InChI=1S/C13H22N4O4S/c1-14-13(8-16(18)19)15-6-7-22-10-12-5-4-11(21-12)9-17(2,3)20/h4-5,8,14-15H,6-7,9-10H2,1-3H3 CH$LINK: CAS 73857-20-2 CH$LINK: INCHIKEY DFJVUWAHTQPQCV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004144; Organic compounds; Organoheterocyclic compounds; Heteroaromatic compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091127.txt b/BAFG/MSBNK-BAFG-CSL2311091127.txt index 0aba901a7b8..68349858174 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091127.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091127.txt @@ -15,6 +15,7 @@ CH$SMILES: CNC(=C[N+](=O)[O-])NCCSCC1=CC=C(O1)C[N+](C)(C)[O-] CH$IUPAC: InChI=1S/C13H22N4O4S/c1-14-13(8-16(18)19)15-6-7-22-10-12-5-4-11(21-12)9-17(2,3)20/h4-5,8,14-15H,6-7,9-10H2,1-3H3 CH$LINK: CAS 73857-20-2 CH$LINK: INCHIKEY DFJVUWAHTQPQCV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004144; Organic compounds; Organoheterocyclic compounds; Heteroaromatic compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091128.txt b/BAFG/MSBNK-BAFG-CSL2311091128.txt index 395f511e63d..be3001aa0a3 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091128.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091128.txt @@ -15,6 +15,7 @@ CH$SMILES: CNC(=C[N+](=O)[O-])NCCSCC1=CC=C(O1)C[N+](C)(C)[O-] CH$IUPAC: InChI=1S/C13H22N4O4S/c1-14-13(8-16(18)19)15-6-7-22-10-12-5-4-11(21-12)9-17(2,3)20/h4-5,8,14-15H,6-7,9-10H2,1-3H3 CH$LINK: CAS 73857-20-2 CH$LINK: INCHIKEY DFJVUWAHTQPQCV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004144; Organic compounds; Organoheterocyclic compounds; Heteroaromatic compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091129.txt b/BAFG/MSBNK-BAFG-CSL2311091129.txt index 8c39c835fc7..8e1e60506aa 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091129.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091129.txt @@ -15,6 +15,7 @@ CH$SMILES: CNC(=C[N+](=O)[O-])NCCSCC1=CC=C(O1)C[N+](C)(C)[O-] CH$IUPAC: InChI=1S/C13H22N4O4S/c1-14-13(8-16(18)19)15-6-7-22-10-12-5-4-11(21-12)9-17(2,3)20/h4-5,8,14-15H,6-7,9-10H2,1-3H3 CH$LINK: CAS 73857-20-2 CH$LINK: INCHIKEY DFJVUWAHTQPQCV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004144; Organic compounds; Organoheterocyclic compounds; Heteroaromatic compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109113.txt b/BAFG/MSBNK-BAFG-CSL231109113.txt index 76f1edd8b04..408fdf2df45 100644 --- a/BAFG/MSBNK-BAFG-CSL231109113.txt +++ b/BAFG/MSBNK-BAFG-CSL231109113.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCC(C(=O)c1ccc(c(c1)OC)OC)[N+](C)(C)C CH$IUPAC: InChI=1S/C23H40NO3/c1-7-8-9-10-11-12-13-14-15-20(24(2,3)4)23(25)19-16-17-21(26-5)22(18-19)27-6/h16-18,20H,7-15H2,1-6H3/q+1 CH$LINK: CAS 63829-08-3 CH$LINK: INCHIKEY WSBIWGAVHRAABE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091130.txt b/BAFG/MSBNK-BAFG-CSL2311091130.txt index 90c3f783741..6ebf2574eca 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091130.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091130.txt @@ -15,6 +15,7 @@ CH$SMILES: CNC(=C[N+](=O)[O-])NCCSCC1=CC=C(O1)C[N+](C)(C)[O-] CH$IUPAC: InChI=1S/C13H22N4O4S/c1-14-13(8-16(18)19)15-6-7-22-10-12-5-4-11(21-12)9-17(2,3)20/h4-5,8,14-15H,6-7,9-10H2,1-3H3 CH$LINK: CAS 73857-20-2 CH$LINK: INCHIKEY DFJVUWAHTQPQCV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004144; Organic compounds; Organoheterocyclic compounds; Heteroaromatic compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091131.txt b/BAFG/MSBNK-BAFG-CSL2311091131.txt index c8d881eb6cf..050b2559384 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091131.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091131.txt @@ -15,6 +15,7 @@ CH$SMILES: CNC(=C[N+](=O)[O-])NCCSCC1=CC=C(O1)C[N+](C)(C)[O-] CH$IUPAC: InChI=1S/C13H22N4O4S/c1-14-13(8-16(18)19)15-6-7-22-10-12-5-4-11(21-12)9-17(2,3)20/h4-5,8,14-15H,6-7,9-10H2,1-3H3 CH$LINK: CAS 73857-20-2 CH$LINK: INCHIKEY DFJVUWAHTQPQCV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004144; Organic compounds; Organoheterocyclic compounds; Heteroaromatic compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091132.txt b/BAFG/MSBNK-BAFG-CSL2311091132.txt index 4e3f8dfddcb..1f0bd02bc43 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091132.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091132.txt @@ -15,6 +15,7 @@ CH$SMILES: CNC(=C[N+](=O)[O-])NCCSCC1=CC=C(O1)C[N+](C)(C)[O-] CH$IUPAC: InChI=1S/C13H22N4O4S/c1-14-13(8-16(18)19)15-6-7-22-10-12-5-4-11(21-12)9-17(2,3)20/h4-5,8,14-15H,6-7,9-10H2,1-3H3 CH$LINK: CAS 73857-20-2 CH$LINK: INCHIKEY DFJVUWAHTQPQCV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004144; Organic compounds; Organoheterocyclic compounds; Heteroaromatic compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091133.txt b/BAFG/MSBNK-BAFG-CSL2311091133.txt index aa1fb78bafa..2088a862f92 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091133.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091133.txt @@ -15,6 +15,7 @@ CH$SMILES: CNC(=C[N+](=O)[O-])NCCSCC1=CC=C(O1)C[N+](C)(C)[O-] CH$IUPAC: InChI=1S/C13H22N4O4S/c1-14-13(8-16(18)19)15-6-7-22-10-12-5-4-11(21-12)9-17(2,3)20/h4-5,8,14-15H,6-7,9-10H2,1-3H3 CH$LINK: CAS 73857-20-2 CH$LINK: INCHIKEY DFJVUWAHTQPQCV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004144; Organic compounds; Organoheterocyclic compounds; Heteroaromatic compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091134.txt b/BAFG/MSBNK-BAFG-CSL2311091134.txt index 561f228b7d4..322d4f2b274 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091134.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091134.txt @@ -15,6 +15,7 @@ CH$SMILES: CNC(=C[N+](=O)[O-])NCCSCC1=CC=C(O1)C[N+](C)(C)[O-] CH$IUPAC: InChI=1S/C13H22N4O4S/c1-14-13(8-16(18)19)15-6-7-22-10-12-5-4-11(21-12)9-17(2,3)20/h4-5,8,14-15H,6-7,9-10H2,1-3H3 CH$LINK: CAS 73857-20-2 CH$LINK: INCHIKEY DFJVUWAHTQPQCV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004144; Organic compounds; Organoheterocyclic compounds; Heteroaromatic compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091135.txt b/BAFG/MSBNK-BAFG-CSL2311091135.txt index 487b341d285..5214c1dfdf8 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091135.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091135.txt @@ -15,6 +15,7 @@ CH$SMILES: CO[C@@]12[C@H](COC(N)=O)C3=C(N1C[C@@H]4N[C@H]24)C(=O)C(=C(N)C3=O)C CH$IUPAC: InChI=1S/C15H18N4O5/c1-5-9(16)12(21)8-6(4-24-14(17)22)15(23-2)13-7(18-13)3-19(15)10(8)11(5)20/h6-7,13,18H,3-4,16H2,1-2H3,(H2,17,22)/t6-,7+,13+,15-/m1/s1 CH$LINK: CAS 50-07-7 CH$LINK: INCHIKEY NWIBSHFKIJFRCO-WUDYKRTCSA-N +CH$LINK: ChemOnt CHEMONTID:0000390; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Indolequinones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091136.txt b/BAFG/MSBNK-BAFG-CSL2311091136.txt index de3b38f0185..994462bc0bc 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091136.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091136.txt @@ -15,6 +15,7 @@ CH$SMILES: CO[C@@]12[C@H](COC(N)=O)C3=C(N1C[C@@H]4N[C@H]24)C(=O)C(=C(N)C3=O)C CH$IUPAC: InChI=1S/C15H18N4O5/c1-5-9(16)12(21)8-6(4-24-14(17)22)15(23-2)13-7(18-13)3-19(15)10(8)11(5)20/h6-7,13,18H,3-4,16H2,1-2H3,(H2,17,22)/t6-,7+,13+,15-/m1/s1 CH$LINK: CAS 50-07-7 CH$LINK: INCHIKEY NWIBSHFKIJFRCO-WUDYKRTCSA-N +CH$LINK: ChemOnt CHEMONTID:0000390; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Indolequinones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091137.txt b/BAFG/MSBNK-BAFG-CSL2311091137.txt index c53bfa55e63..6e8f25d6aef 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091137.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091137.txt @@ -15,6 +15,7 @@ CH$SMILES: CO[C@@]12[C@H](COC(N)=O)C3=C(N1C[C@@H]4N[C@H]24)C(=O)C(=C(N)C3=O)C CH$IUPAC: InChI=1S/C15H18N4O5/c1-5-9(16)12(21)8-6(4-24-14(17)22)15(23-2)13-7(18-13)3-19(15)10(8)11(5)20/h6-7,13,18H,3-4,16H2,1-2H3,(H2,17,22)/t6-,7+,13+,15-/m1/s1 CH$LINK: CAS 50-07-7 CH$LINK: INCHIKEY NWIBSHFKIJFRCO-WUDYKRTCSA-N +CH$LINK: ChemOnt CHEMONTID:0000390; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Indolequinones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091138.txt b/BAFG/MSBNK-BAFG-CSL2311091138.txt index c9af3c7ea13..839cdb7fc79 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091138.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091138.txt @@ -15,6 +15,7 @@ CH$SMILES: CO[C@@]12[C@H](COC(N)=O)C3=C(N1C[C@@H]4N[C@H]24)C(=O)C(=C(N)C3=O)C CH$IUPAC: InChI=1S/C15H18N4O5/c1-5-9(16)12(21)8-6(4-24-14(17)22)15(23-2)13-7(18-13)3-19(15)10(8)11(5)20/h6-7,13,18H,3-4,16H2,1-2H3,(H2,17,22)/t6-,7+,13+,15-/m1/s1 CH$LINK: CAS 50-07-7 CH$LINK: INCHIKEY NWIBSHFKIJFRCO-WUDYKRTCSA-N +CH$LINK: ChemOnt CHEMONTID:0000390; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Indolequinones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091139.txt b/BAFG/MSBNK-BAFG-CSL2311091139.txt index 6cc39667d09..f4f4047a44c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091139.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091139.txt @@ -15,6 +15,7 @@ CH$SMILES: CO[C@@]12[C@H](COC(N)=O)C3=C(N1C[C@@H]4N[C@H]24)C(=O)C(=C(N)C3=O)C CH$IUPAC: InChI=1S/C15H18N4O5/c1-5-9(16)12(21)8-6(4-24-14(17)22)15(23-2)13-7(18-13)3-19(15)10(8)11(5)20/h6-7,13,18H,3-4,16H2,1-2H3,(H2,17,22)/t6-,7+,13+,15-/m1/s1 CH$LINK: CAS 50-07-7 CH$LINK: INCHIKEY NWIBSHFKIJFRCO-WUDYKRTCSA-N +CH$LINK: ChemOnt CHEMONTID:0000390; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Indolequinones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109114.txt b/BAFG/MSBNK-BAFG-CSL231109114.txt index 0bb6addaabc..90535dab060 100644 --- a/BAFG/MSBNK-BAFG-CSL231109114.txt +++ b/BAFG/MSBNK-BAFG-CSL231109114.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCC(C(=O)c1ccc(c(c1)OC)OC)[N+](C)(C)C CH$IUPAC: InChI=1S/C23H40NO3/c1-7-8-9-10-11-12-13-14-15-20(24(2,3)4)23(25)19-16-17-21(26-5)22(18-19)27-6/h16-18,20H,7-15H2,1-6H3/q+1 CH$LINK: CAS 63829-08-3 CH$LINK: INCHIKEY WSBIWGAVHRAABE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091140.txt b/BAFG/MSBNK-BAFG-CSL2311091140.txt index 545dca2f479..3cf0e239532 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091140.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091140.txt @@ -15,6 +15,7 @@ CH$SMILES: CO[C@@]12[C@H](COC(N)=O)C3=C(N1C[C@@H]4N[C@H]24)C(=O)C(=C(N)C3=O)C CH$IUPAC: InChI=1S/C15H18N4O5/c1-5-9(16)12(21)8-6(4-24-14(17)22)15(23-2)13-7(18-13)3-19(15)10(8)11(5)20/h6-7,13,18H,3-4,16H2,1-2H3,(H2,17,22)/t6-,7+,13+,15-/m1/s1 CH$LINK: CAS 50-07-7 CH$LINK: INCHIKEY NWIBSHFKIJFRCO-WUDYKRTCSA-N +CH$LINK: ChemOnt CHEMONTID:0000390; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Indolequinones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091141.txt b/BAFG/MSBNK-BAFG-CSL2311091141.txt index 560415aa3dc..69433ea0090 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091141.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091141.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)c1ccc(cc1)C(O)=O CH$IUPAC: InChI=1S/C9H8O3/c1-6(10)7-2-4-8(5-3-7)9(11)12/h2-5H,1H3,(H,11,12) CH$LINK: CAS 586-89-0 CH$LINK: INCHIKEY QBHDSQZASIBAAI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091142.txt b/BAFG/MSBNK-BAFG-CSL2311091142.txt index e1798de07a4..a1885adc738 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091142.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091142.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)c1ccc(cc1)C(O)=O CH$IUPAC: InChI=1S/C9H8O3/c1-6(10)7-2-4-8(5-3-7)9(11)12/h2-5H,1H3,(H,11,12) CH$LINK: CAS 586-89-0 CH$LINK: INCHIKEY QBHDSQZASIBAAI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091143.txt b/BAFG/MSBNK-BAFG-CSL2311091143.txt index df5ca9dd52a..0b8abf8149d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091143.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091143.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)c1ccc(cc1)C(O)=O CH$IUPAC: InChI=1S/C9H8O3/c1-6(10)7-2-4-8(5-3-7)9(11)12/h2-5H,1H3,(H,11,12) CH$LINK: CAS 586-89-0 CH$LINK: INCHIKEY QBHDSQZASIBAAI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091144.txt b/BAFG/MSBNK-BAFG-CSL2311091144.txt index 16c7d5ae9f1..74fe3b1d431 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091144.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091144.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)c1ccc(cc1)C(O)=O CH$IUPAC: InChI=1S/C9H8O3/c1-6(10)7-2-4-8(5-3-7)9(11)12/h2-5H,1H3,(H,11,12) CH$LINK: CAS 586-89-0 CH$LINK: INCHIKEY QBHDSQZASIBAAI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091145.txt b/BAFG/MSBNK-BAFG-CSL2311091145.txt index 77e05cc1e13..744cfc71a94 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091145.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091145.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)c1ccc(cc1)C(O)=O CH$IUPAC: InChI=1S/C9H8O3/c1-6(10)7-2-4-8(5-3-7)9(11)12/h2-5H,1H3,(H,11,12) CH$LINK: CAS 586-89-0 CH$LINK: INCHIKEY QBHDSQZASIBAAI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091146.txt b/BAFG/MSBNK-BAFG-CSL2311091146.txt index 5b9f7d1da85..ca39297e54a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091146.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091146.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)c1ccc(cc1)C(O)=O CH$IUPAC: InChI=1S/C9H8O3/c1-6(10)7-2-4-8(5-3-7)9(11)12/h2-5H,1H3,(H,11,12) CH$LINK: CAS 586-89-0 CH$LINK: INCHIKEY QBHDSQZASIBAAI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091147.txt b/BAFG/MSBNK-BAFG-CSL2311091147.txt index f00b0df040b..73414f3912d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091147.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091147.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)c1ccc(cc1)C(O)=O CH$IUPAC: InChI=1S/C9H8O3/c1-6(10)7-2-4-8(5-3-7)9(11)12/h2-5H,1H3,(H,11,12) CH$LINK: CAS 586-89-0 CH$LINK: INCHIKEY QBHDSQZASIBAAI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091148.txt b/BAFG/MSBNK-BAFG-CSL2311091148.txt index d3c8c6fc966..b1e3510ba86 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091148.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091148.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)c1ccc(cc1)C(O)=O CH$IUPAC: InChI=1S/C9H8O3/c1-6(10)7-2-4-8(5-3-7)9(11)12/h2-5H,1H3,(H,11,12) CH$LINK: CAS 586-89-0 CH$LINK: INCHIKEY QBHDSQZASIBAAI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091149.txt b/BAFG/MSBNK-BAFG-CSL2311091149.txt index adb39f6b16e..bae0c9163ce 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091149.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091149.txt @@ -15,6 +15,7 @@ CH$SMILES: [nH]1c2ccccc2nc1c3ccccc3 CH$IUPAC: InChI=1S/C13H10N2/c1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13/h1-9H,(H,14,15) CH$LINK: CAS 716-79-0 CH$LINK: INCHIKEY DWYHDSLIWMUSOO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000330; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; Phenylbenzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109115.txt b/BAFG/MSBNK-BAFG-CSL231109115.txt index 433fa0157bf..ca58a1990cd 100644 --- a/BAFG/MSBNK-BAFG-CSL231109115.txt +++ b/BAFG/MSBNK-BAFG-CSL231109115.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCC(C(=O)c1ccc(c(c1)OC)OC)[N+](C)(C)C CH$IUPAC: InChI=1S/C23H40NO3/c1-7-8-9-10-11-12-13-14-15-20(24(2,3)4)23(25)19-16-17-21(26-5)22(18-19)27-6/h16-18,20H,7-15H2,1-6H3/q+1 CH$LINK: CAS 63829-08-3 CH$LINK: INCHIKEY WSBIWGAVHRAABE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091150.txt b/BAFG/MSBNK-BAFG-CSL2311091150.txt index 02b912d48e1..25d89b0dd1e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091150.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091150.txt @@ -15,6 +15,7 @@ CH$SMILES: [nH]1c2ccccc2nc1c3ccccc3 CH$IUPAC: InChI=1S/C13H10N2/c1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13/h1-9H,(H,14,15) CH$LINK: CAS 716-79-0 CH$LINK: INCHIKEY DWYHDSLIWMUSOO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000330; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; Phenylbenzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091151.txt b/BAFG/MSBNK-BAFG-CSL2311091151.txt index 89efdc84a07..fc58dde21c6 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091151.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091151.txt @@ -15,6 +15,7 @@ CH$SMILES: [nH]1c2ccccc2nc1c3ccccc3 CH$IUPAC: InChI=1S/C13H10N2/c1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13/h1-9H,(H,14,15) CH$LINK: CAS 716-79-0 CH$LINK: INCHIKEY DWYHDSLIWMUSOO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000330; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; Phenylbenzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091152.txt b/BAFG/MSBNK-BAFG-CSL2311091152.txt index d37656f5fab..13cde78f02b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091152.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091152.txt @@ -15,6 +15,7 @@ CH$SMILES: [nH]1c2ccccc2nc1c3ccccc3 CH$IUPAC: InChI=1S/C13H10N2/c1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13/h1-9H,(H,14,15) CH$LINK: CAS 716-79-0 CH$LINK: INCHIKEY DWYHDSLIWMUSOO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000330; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; Phenylbenzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091153.txt b/BAFG/MSBNK-BAFG-CSL2311091153.txt index 5c076642e30..11958477464 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091153.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091153.txt @@ -15,6 +15,7 @@ CH$SMILES: [nH]1c2ccccc2nc1c3ccccc3 CH$IUPAC: InChI=1S/C13H10N2/c1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13/h1-9H,(H,14,15) CH$LINK: CAS 716-79-0 CH$LINK: INCHIKEY DWYHDSLIWMUSOO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000330; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; Phenylbenzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091154.txt b/BAFG/MSBNK-BAFG-CSL2311091154.txt index 6c28c104ca5..53a31ec8da5 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091154.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091154.txt @@ -15,6 +15,7 @@ CH$SMILES: [nH]1c2ccccc2nc1c3ccccc3 CH$IUPAC: InChI=1S/C13H10N2/c1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13/h1-9H,(H,14,15) CH$LINK: CAS 716-79-0 CH$LINK: INCHIKEY DWYHDSLIWMUSOO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000330; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; Phenylbenzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091155.txt b/BAFG/MSBNK-BAFG-CSL2311091155.txt index 05ecc447f80..2448556a404 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091155.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091155.txt @@ -15,6 +15,7 @@ CH$SMILES: [nH]1c2ccccc2nc1c3ccccc3 CH$IUPAC: InChI=1S/C13H10N2/c1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13/h1-9H,(H,14,15) CH$LINK: CAS 716-79-0 CH$LINK: INCHIKEY DWYHDSLIWMUSOO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000330; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; Phenylbenzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091156.txt b/BAFG/MSBNK-BAFG-CSL2311091156.txt index 6aeb725f9e4..1e0b64ab9e0 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091156.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091156.txt @@ -15,6 +15,7 @@ CH$SMILES: [nH]1c2ccccc2nc1c3ccccc3 CH$IUPAC: InChI=1S/C13H10N2/c1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13/h1-9H,(H,14,15) CH$LINK: CAS 716-79-0 CH$LINK: INCHIKEY DWYHDSLIWMUSOO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000330; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; Phenylbenzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091157.txt b/BAFG/MSBNK-BAFG-CSL2311091157.txt index 3a4d824f962..a6891902930 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091157.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091157.txt @@ -15,6 +15,7 @@ CH$SMILES: [nH]1c2ccccc2nc1c3ccccc3 CH$IUPAC: InChI=1S/C13H10N2/c1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13/h1-9H,(H,14,15) CH$LINK: CAS 716-79-0 CH$LINK: INCHIKEY DWYHDSLIWMUSOO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000330; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; Phenylbenzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091158.txt b/BAFG/MSBNK-BAFG-CSL2311091158.txt index 53000a87084..90a23491adb 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091158.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091158.txt @@ -15,6 +15,7 @@ CH$SMILES: [nH]1c2ccccc2nc1c3ccccc3 CH$IUPAC: InChI=1S/C13H10N2/c1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13/h1-9H,(H,14,15) CH$LINK: CAS 716-79-0 CH$LINK: INCHIKEY DWYHDSLIWMUSOO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000330; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; Phenylbenzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091159.txt b/BAFG/MSBNK-BAFG-CSL2311091159.txt index f818b1b9698..9495eb017a6 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091159.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091159.txt @@ -15,6 +15,7 @@ CH$SMILES: [nH]1c2ccccc2nc1c3ccccc3 CH$IUPAC: InChI=1S/C13H10N2/c1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13/h1-9H,(H,14,15) CH$LINK: CAS 716-79-0 CH$LINK: INCHIKEY DWYHDSLIWMUSOO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000330; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; Phenylbenzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109116.txt b/BAFG/MSBNK-BAFG-CSL231109116.txt index f7d9b1ae4ec..31173d905b2 100644 --- a/BAFG/MSBNK-BAFG-CSL231109116.txt +++ b/BAFG/MSBNK-BAFG-CSL231109116.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCC(C(=O)c1ccc(c(c1)OC)OC)[N+](C)(C)C CH$IUPAC: InChI=1S/C23H40NO3/c1-7-8-9-10-11-12-13-14-15-20(24(2,3)4)23(25)19-16-17-21(26-5)22(18-19)27-6/h16-18,20H,7-15H2,1-6H3/q+1 CH$LINK: CAS 63829-08-3 CH$LINK: INCHIKEY WSBIWGAVHRAABE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091160.txt b/BAFG/MSBNK-BAFG-CSL2311091160.txt index 930022f185f..0f9006e0a2d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091160.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091160.txt @@ -15,6 +15,7 @@ CH$SMILES: [nH]1c2ccccc2nc1c3ccccc3 CH$IUPAC: InChI=1S/C13H10N2/c1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13/h1-9H,(H,14,15) CH$LINK: CAS 716-79-0 CH$LINK: INCHIKEY DWYHDSLIWMUSOO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000330; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; Phenylbenzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091161.txt b/BAFG/MSBNK-BAFG-CSL2311091161.txt index 286f15154fc..b070076dfe5 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091161.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091161.txt @@ -15,6 +15,7 @@ CH$SMILES: [nH]1c2ccccc2nc1c3ccccc3 CH$IUPAC: InChI=1S/C13H10N2/c1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13/h1-9H,(H,14,15) CH$LINK: CAS 716-79-0 CH$LINK: INCHIKEY DWYHDSLIWMUSOO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000330; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; Phenylbenzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091162.txt b/BAFG/MSBNK-BAFG-CSL2311091162.txt index aac6b73365c..6f0a872ca49 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091162.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091162.txt @@ -15,6 +15,7 @@ CH$SMILES: [nH]1c2ccccc2nc1c3ccccc3 CH$IUPAC: InChI=1S/C13H10N2/c1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13/h1-9H,(H,14,15) CH$LINK: CAS 716-79-0 CH$LINK: INCHIKEY DWYHDSLIWMUSOO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000330; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; Phenylbenzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091163.txt b/BAFG/MSBNK-BAFG-CSL2311091163.txt index 67ea4b06fa7..602935da494 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091163.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091163.txt @@ -15,6 +15,7 @@ CH$SMILES: [nH]1c2ccccc2nc1c3ccccc3 CH$IUPAC: InChI=1S/C13H10N2/c1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13/h1-9H,(H,14,15) CH$LINK: CAS 716-79-0 CH$LINK: INCHIKEY DWYHDSLIWMUSOO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000330; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; Phenylbenzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091164.txt b/BAFG/MSBNK-BAFG-CSL2311091164.txt index 2d9c1b3382c..23cb6935966 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091164.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091164.txt @@ -15,6 +15,7 @@ CH$SMILES: [nH]1c2ccccc2nc1c3ccccc3 CH$IUPAC: InChI=1S/C13H10N2/c1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13/h1-9H,(H,14,15) CH$LINK: CAS 716-79-0 CH$LINK: INCHIKEY DWYHDSLIWMUSOO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000330; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; Phenylbenzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091165.txt b/BAFG/MSBNK-BAFG-CSL2311091165.txt index 4bb1a7641f8..7ca80bc52f4 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091165.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091165.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12CC[C@H]3[C@@H](CCc4cc(O)c(O)cc34)[C@@H]1CCC2=O CH$IUPAC: InChI=1S/C18H22O3/c1-18-7-6-11-12(14(18)4-5-17(18)21)3-2-10-8-15(19)16(20)9-13(10)11/h8-9,11-12,14,19-20H,2-7H2,1H3/t11-,12+,14-,18-/m0/s1 CH$LINK: CAS 362-06-1 CH$LINK: INCHIKEY SWINWPBPEKHUOD-JPVZDGGYSA-N +CH$LINK: ChemOnt CHEMONTID:0001466; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Estrane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091166.txt b/BAFG/MSBNK-BAFG-CSL2311091166.txt index 974a2d76187..f4a33782502 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091166.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091166.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12CC[C@H]3[C@@H](CCc4cc(O)c(O)cc34)[C@@H]1CCC2=O CH$IUPAC: InChI=1S/C18H22O3/c1-18-7-6-11-12(14(18)4-5-17(18)21)3-2-10-8-15(19)16(20)9-13(10)11/h8-9,11-12,14,19-20H,2-7H2,1H3/t11-,12+,14-,18-/m0/s1 CH$LINK: CAS 362-06-1 CH$LINK: INCHIKEY SWINWPBPEKHUOD-JPVZDGGYSA-N +CH$LINK: ChemOnt CHEMONTID:0001466; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Estrane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091167.txt b/BAFG/MSBNK-BAFG-CSL2311091167.txt index fb4e1f0247e..57d140ed848 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091167.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091167.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12CC[C@H]3[C@@H](CCc4cc(O)c(O)cc34)[C@@H]1CCC2=O CH$IUPAC: InChI=1S/C18H22O3/c1-18-7-6-11-12(14(18)4-5-17(18)21)3-2-10-8-15(19)16(20)9-13(10)11/h8-9,11-12,14,19-20H,2-7H2,1H3/t11-,12+,14-,18-/m0/s1 CH$LINK: CAS 362-06-1 CH$LINK: INCHIKEY SWINWPBPEKHUOD-JPVZDGGYSA-N +CH$LINK: ChemOnt CHEMONTID:0001466; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Estrane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091168.txt b/BAFG/MSBNK-BAFG-CSL2311091168.txt index 5076865b76a..923c4ec862c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091168.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091168.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12CC[C@H]3[C@@H](CCc4cc(O)c(O)cc34)[C@@H]1CCC2=O CH$IUPAC: InChI=1S/C18H22O3/c1-18-7-6-11-12(14(18)4-5-17(18)21)3-2-10-8-15(19)16(20)9-13(10)11/h8-9,11-12,14,19-20H,2-7H2,1H3/t11-,12+,14-,18-/m0/s1 CH$LINK: CAS 362-06-1 CH$LINK: INCHIKEY SWINWPBPEKHUOD-JPVZDGGYSA-N +CH$LINK: ChemOnt CHEMONTID:0001466; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Estrane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091169.txt b/BAFG/MSBNK-BAFG-CSL2311091169.txt index 334a8971065..b87ecc7a07e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091169.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091169.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12CC[C@H]3[C@@H](CCc4cc(O)c(O)cc34)[C@@H]1CCC2=O CH$IUPAC: InChI=1S/C18H22O3/c1-18-7-6-11-12(14(18)4-5-17(18)21)3-2-10-8-15(19)16(20)9-13(10)11/h8-9,11-12,14,19-20H,2-7H2,1H3/t11-,12+,14-,18-/m0/s1 CH$LINK: CAS 362-06-1 CH$LINK: INCHIKEY SWINWPBPEKHUOD-JPVZDGGYSA-N +CH$LINK: ChemOnt CHEMONTID:0001466; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Estrane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109117.txt b/BAFG/MSBNK-BAFG-CSL231109117.txt index 5d554763fd6..120230ae6fa 100644 --- a/BAFG/MSBNK-BAFG-CSL231109117.txt +++ b/BAFG/MSBNK-BAFG-CSL231109117.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCC(C(=O)c1ccc(c(c1)OC)OC)[N+](C)(C)C CH$IUPAC: InChI=1S/C23H40NO3/c1-7-8-9-10-11-12-13-14-15-20(24(2,3)4)23(25)19-16-17-21(26-5)22(18-19)27-6/h16-18,20H,7-15H2,1-6H3/q+1 CH$LINK: CAS 63829-08-3 CH$LINK: INCHIKEY WSBIWGAVHRAABE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091170.txt b/BAFG/MSBNK-BAFG-CSL2311091170.txt index 44e9c0b4281..58e65cd6bf4 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091170.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091170.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12CC[C@H]3[C@@H](CCc4cc(O)c(O)cc34)[C@@H]1CCC2=O CH$IUPAC: InChI=1S/C18H22O3/c1-18-7-6-11-12(14(18)4-5-17(18)21)3-2-10-8-15(19)16(20)9-13(10)11/h8-9,11-12,14,19-20H,2-7H2,1H3/t11-,12+,14-,18-/m0/s1 CH$LINK: CAS 362-06-1 CH$LINK: INCHIKEY SWINWPBPEKHUOD-JPVZDGGYSA-N +CH$LINK: ChemOnt CHEMONTID:0001466; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Estrane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091171.txt b/BAFG/MSBNK-BAFG-CSL2311091171.txt index 21bb50bbbbf..73695a0ddc9 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091171.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091171.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12CC[C@H]3[C@@H](CCc4cc(O)c(O)cc34)[C@@H]1CCC2=O CH$IUPAC: InChI=1S/C18H22O3/c1-18-7-6-11-12(14(18)4-5-17(18)21)3-2-10-8-15(19)16(20)9-13(10)11/h8-9,11-12,14,19-20H,2-7H2,1H3/t11-,12+,14-,18-/m0/s1 CH$LINK: CAS 362-06-1 CH$LINK: INCHIKEY SWINWPBPEKHUOD-JPVZDGGYSA-N +CH$LINK: ChemOnt CHEMONTID:0001466; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Estrane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091172.txt b/BAFG/MSBNK-BAFG-CSL2311091172.txt index 61387d00e3e..e42be6637c0 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091172.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091172.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12CC[C@H]3[C@@H](CCc4cc(O)c(O)cc34)[C@@H]1CCC2=O CH$IUPAC: InChI=1S/C18H22O3/c1-18-7-6-11-12(14(18)4-5-17(18)21)3-2-10-8-15(19)16(20)9-13(10)11/h8-9,11-12,14,19-20H,2-7H2,1H3/t11-,12+,14-,18-/m0/s1 CH$LINK: CAS 362-06-1 CH$LINK: INCHIKEY SWINWPBPEKHUOD-JPVZDGGYSA-N +CH$LINK: ChemOnt CHEMONTID:0001466; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Estrane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091173.txt b/BAFG/MSBNK-BAFG-CSL2311091173.txt index 53d317033fd..732fc6a0166 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091173.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091173.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12CC[C@H]3[C@@H](CCc4cc(O)c(O)cc34)[C@@H]1CCC2=O CH$IUPAC: InChI=1S/C18H22O3/c1-18-7-6-11-12(14(18)4-5-17(18)21)3-2-10-8-15(19)16(20)9-13(10)11/h8-9,11-12,14,19-20H,2-7H2,1H3/t11-,12+,14-,18-/m0/s1 CH$LINK: CAS 362-06-1 CH$LINK: INCHIKEY SWINWPBPEKHUOD-JPVZDGGYSA-N +CH$LINK: ChemOnt CHEMONTID:0001466; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Estrane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091174.txt b/BAFG/MSBNK-BAFG-CSL2311091174.txt index 0354acbcd26..fa249e4af60 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091174.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091174.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12CC[C@H]3[C@@H](CCc4cc(O)c(O)cc34)[C@@H]1CCC2=O CH$IUPAC: InChI=1S/C18H22O3/c1-18-7-6-11-12(14(18)4-5-17(18)21)3-2-10-8-15(19)16(20)9-13(10)11/h8-9,11-12,14,19-20H,2-7H2,1H3/t11-,12+,14-,18-/m0/s1 CH$LINK: CAS 362-06-1 CH$LINK: INCHIKEY SWINWPBPEKHUOD-JPVZDGGYSA-N +CH$LINK: ChemOnt CHEMONTID:0001466; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Estrane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091175.txt b/BAFG/MSBNK-BAFG-CSL2311091175.txt index 22ea93e77d0..c1da8f7bd4a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091175.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091175.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12CC[C@H]3[C@@H](CCc4cc(O)c(O)cc34)[C@@H]1CCC2=O CH$IUPAC: InChI=1S/C18H22O3/c1-18-7-6-11-12(14(18)4-5-17(18)21)3-2-10-8-15(19)16(20)9-13(10)11/h8-9,11-12,14,19-20H,2-7H2,1H3/t11-,12+,14-,18-/m0/s1 CH$LINK: CAS 362-06-1 CH$LINK: INCHIKEY SWINWPBPEKHUOD-JPVZDGGYSA-N +CH$LINK: ChemOnt CHEMONTID:0001466; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Estrane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091176.txt b/BAFG/MSBNK-BAFG-CSL2311091176.txt index b8f05ebefdf..d4237e384e7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091176.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091176.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCC1=NC2(CCCC2)C(=O)N1Cc3ccc(cc3)c4ccccc4c5n[nH]nn5 CH$IUPAC: InChI=1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30) CH$LINK: CAS 138402-11-6 CH$LINK: INCHIKEY YOSHYTLCDANDAN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091177.txt b/BAFG/MSBNK-BAFG-CSL2311091177.txt index 7d13841eea5..21b607a358e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091177.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091177.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCC1=NC2(CCCC2)C(=O)N1Cc3ccc(cc3)c4ccccc4c5n[nH]nn5 CH$IUPAC: InChI=1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30) CH$LINK: CAS 138402-11-6 CH$LINK: INCHIKEY YOSHYTLCDANDAN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091178.txt b/BAFG/MSBNK-BAFG-CSL2311091178.txt index 4ac7dec3869..262840dbc99 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091178.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091178.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCC1=NC2(CCCC2)C(=O)N1Cc3ccc(cc3)c4ccccc4c5n[nH]nn5 CH$IUPAC: InChI=1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30) CH$LINK: CAS 138402-11-6 CH$LINK: INCHIKEY YOSHYTLCDANDAN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091179.txt b/BAFG/MSBNK-BAFG-CSL2311091179.txt index 4b2de76634c..b66dea94b54 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091179.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091179.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCC1=NC2(CCCC2)C(=O)N1Cc3ccc(cc3)c4ccccc4c5n[nH]nn5 CH$IUPAC: InChI=1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30) CH$LINK: CAS 138402-11-6 CH$LINK: INCHIKEY YOSHYTLCDANDAN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109118.txt b/BAFG/MSBNK-BAFG-CSL231109118.txt index 916cfef7e7a..ae0b57dcda7 100644 --- a/BAFG/MSBNK-BAFG-CSL231109118.txt +++ b/BAFG/MSBNK-BAFG-CSL231109118.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCC(C(=O)c1ccc(c(c1)OC)OC)[N+](C)(C)C CH$IUPAC: InChI=1S/C23H40NO3/c1-7-8-9-10-11-12-13-14-15-20(24(2,3)4)23(25)19-16-17-21(26-5)22(18-19)27-6/h16-18,20H,7-15H2,1-6H3/q+1 CH$LINK: CAS 63829-08-3 CH$LINK: INCHIKEY WSBIWGAVHRAABE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091180.txt b/BAFG/MSBNK-BAFG-CSL2311091180.txt index b66c38400cb..6f120022944 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091180.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091180.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCC1=NC2(CCCC2)C(=O)N1Cc3ccc(cc3)c4ccccc4c5n[nH]nn5 CH$IUPAC: InChI=1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30) CH$LINK: CAS 138402-11-6 CH$LINK: INCHIKEY YOSHYTLCDANDAN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091181.txt b/BAFG/MSBNK-BAFG-CSL2311091181.txt index 69c114631fa..3316f08ca79 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091181.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091181.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCC1=NC2(CCCC2)C(=O)N1Cc3ccc(cc3)c4ccccc4c5n[nH]nn5 CH$IUPAC: InChI=1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30) CH$LINK: CAS 138402-11-6 CH$LINK: INCHIKEY YOSHYTLCDANDAN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091182.txt b/BAFG/MSBNK-BAFG-CSL2311091182.txt index 2dfddb57408..84233ede14d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091182.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091182.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCC1=NC2(CCCC2)C(=O)N1Cc3ccc(cc3)c4ccccc4c5n[nH]nn5 CH$IUPAC: InChI=1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30) CH$LINK: CAS 138402-11-6 CH$LINK: INCHIKEY YOSHYTLCDANDAN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091183.txt b/BAFG/MSBNK-BAFG-CSL2311091183.txt index 557f577378a..ffd7c6e9bd0 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091183.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091183.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCC1=NC2(CCCC2)C(=O)N1Cc3ccc(cc3)c4ccccc4c5n[nH]nn5 CH$IUPAC: InChI=1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30) CH$LINK: CAS 138402-11-6 CH$LINK: INCHIKEY YOSHYTLCDANDAN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091184.txt b/BAFG/MSBNK-BAFG-CSL2311091184.txt index 1da3e88089c..a1218795e92 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091184.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091184.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCC1=NC2(CCCC2)C(=O)N1Cc3ccc(cc3)c4ccccc4c5n[nH]nn5 CH$IUPAC: InChI=1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30) CH$LINK: CAS 138402-11-6 CH$LINK: INCHIKEY YOSHYTLCDANDAN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091185.txt b/BAFG/MSBNK-BAFG-CSL2311091185.txt index 3dd691cbf2a..05176c58788 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091185.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091185.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCC1=NC2(CCCC2)C(=O)N1Cc3ccc(cc3)c4ccccc4c5n[nH]nn5 CH$IUPAC: InChI=1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30) CH$LINK: CAS 138402-11-6 CH$LINK: INCHIKEY YOSHYTLCDANDAN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091186.txt b/BAFG/MSBNK-BAFG-CSL2311091186.txt index 77b7ba146ae..f0ded803486 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091186.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091186.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCC1=NC2(CCCC2)C(=O)N1Cc3ccc(cc3)c4ccccc4c5n[nH]nn5 CH$IUPAC: InChI=1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30) CH$LINK: CAS 138402-11-6 CH$LINK: INCHIKEY YOSHYTLCDANDAN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091187.txt b/BAFG/MSBNK-BAFG-CSL2311091187.txt index ce2b817cf71..700e8ba9b4c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091187.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091187.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCC1=NC2(CCCC2)C(=O)N1Cc3ccc(cc3)c4ccccc4c5n[nH]nn5 CH$IUPAC: InChI=1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30) CH$LINK: CAS 138402-11-6 CH$LINK: INCHIKEY YOSHYTLCDANDAN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091188.txt b/BAFG/MSBNK-BAFG-CSL2311091188.txt index 68500db1774..76f38df7ba3 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091188.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091188.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCC1=NC2(CCCC2)C(=O)N1Cc3ccc(cc3)c4ccccc4c5n[nH]nn5 CH$IUPAC: InChI=1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30) CH$LINK: CAS 138402-11-6 CH$LINK: INCHIKEY YOSHYTLCDANDAN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091189.txt b/BAFG/MSBNK-BAFG-CSL2311091189.txt index 18446536d91..4358bfd04ab 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091189.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091189.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCC1=NC2(CCCC2)C(=O)N1Cc3ccc(cc3)c4ccccc4c5n[nH]nn5 CH$IUPAC: InChI=1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30) CH$LINK: CAS 138402-11-6 CH$LINK: INCHIKEY YOSHYTLCDANDAN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109119.txt b/BAFG/MSBNK-BAFG-CSL231109119.txt index 782c4a29e5f..5f9689738c5 100644 --- a/BAFG/MSBNK-BAFG-CSL231109119.txt +++ b/BAFG/MSBNK-BAFG-CSL231109119.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCC(C(=O)c1ccc(c(c1)OC)OC)[N+](C)(C)C CH$IUPAC: InChI=1S/C23H40NO3/c1-7-8-9-10-11-12-13-14-15-20(24(2,3)4)23(25)19-16-17-21(26-5)22(18-19)27-6/h16-18,20H,7-15H2,1-6H3/q+1 CH$LINK: CAS 63829-08-3 CH$LINK: INCHIKEY WSBIWGAVHRAABE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091190.txt b/BAFG/MSBNK-BAFG-CSL2311091190.txt index f4b03382747..a0c362d375a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091190.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091190.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCC1=NC2(CCCC2)C(=O)N1Cc3ccc(cc3)c4ccccc4c5n[nH]nn5 CH$IUPAC: InChI=1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30) CH$LINK: CAS 138402-11-6 CH$LINK: INCHIKEY YOSHYTLCDANDAN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091191.txt b/BAFG/MSBNK-BAFG-CSL2311091191.txt index d070301db1e..6c42f0a5925 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091191.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091191.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCC1=NC2(CCCC2)C(=O)N1Cc3ccc(cc3)c4ccccc4c5n[nH]nn5 CH$IUPAC: InChI=1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30) CH$LINK: CAS 138402-11-6 CH$LINK: INCHIKEY YOSHYTLCDANDAN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091192.txt b/BAFG/MSBNK-BAFG-CSL2311091192.txt index e7940c8fdb0..fc75db56236 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091192.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091192.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)NC(CC1=CC(=C(C=C1F)F)F)CC(=O)N2CCN3C(=NN=C3C(F)(F)F)C2 CH$IUPAC: InChI=1S/C18H17F6N5O2/c1-9(30)25-11(4-10-5-13(20)14(21)7-12(10)19)6-16(31)28-2-3-29-15(8-28)26-27-17(29)18(22,23)24/h5,7,11H,2-4,6,8H2,1H3,(H,25,30) CH$LINK: CAS 1379666-94-0 CH$LINK: INCHIKEY YGFMQPHTQKCJPI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000186; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091193.txt b/BAFG/MSBNK-BAFG-CSL2311091193.txt index 38f047b9acd..7a4978e770c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091193.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091193.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)NC(CC1=CC(=C(C=C1F)F)F)CC(=O)N2CCN3C(=NN=C3C(F)(F)F)C2 CH$IUPAC: InChI=1S/C18H17F6N5O2/c1-9(30)25-11(4-10-5-13(20)14(21)7-12(10)19)6-16(31)28-2-3-29-15(8-28)26-27-17(29)18(22,23)24/h5,7,11H,2-4,6,8H2,1H3,(H,25,30) CH$LINK: CAS 1379666-94-0 CH$LINK: INCHIKEY YGFMQPHTQKCJPI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000186; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091194.txt b/BAFG/MSBNK-BAFG-CSL2311091194.txt index c653bbe6bf3..a6a1e1ad615 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091194.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091194.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)NC(CC1=CC(=C(C=C1F)F)F)CC(=O)N2CCN3C(=NN=C3C(F)(F)F)C2 CH$IUPAC: InChI=1S/C18H17F6N5O2/c1-9(30)25-11(4-10-5-13(20)14(21)7-12(10)19)6-16(31)28-2-3-29-15(8-28)26-27-17(29)18(22,23)24/h5,7,11H,2-4,6,8H2,1H3,(H,25,30) CH$LINK: CAS 1379666-94-0 CH$LINK: INCHIKEY YGFMQPHTQKCJPI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000186; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091195.txt b/BAFG/MSBNK-BAFG-CSL2311091195.txt index bb251863279..07f156bedcf 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091195.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091195.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)NC(CC1=CC(=C(C=C1F)F)F)CC(=O)N2CCN3C(=NN=C3C(F)(F)F)C2 CH$IUPAC: InChI=1S/C18H17F6N5O2/c1-9(30)25-11(4-10-5-13(20)14(21)7-12(10)19)6-16(31)28-2-3-29-15(8-28)26-27-17(29)18(22,23)24/h5,7,11H,2-4,6,8H2,1H3,(H,25,30) CH$LINK: CAS 1379666-94-0 CH$LINK: INCHIKEY YGFMQPHTQKCJPI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000186; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091196.txt b/BAFG/MSBNK-BAFG-CSL2311091196.txt index c34852a8505..d8d6d5d8cfa 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091196.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091196.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)NC(CC1=CC(=C(C=C1F)F)F)CC(=O)N2CCN3C(=NN=C3C(F)(F)F)C2 CH$IUPAC: InChI=1S/C18H17F6N5O2/c1-9(30)25-11(4-10-5-13(20)14(21)7-12(10)19)6-16(31)28-2-3-29-15(8-28)26-27-17(29)18(22,23)24/h5,7,11H,2-4,6,8H2,1H3,(H,25,30) CH$LINK: CAS 1379666-94-0 CH$LINK: INCHIKEY YGFMQPHTQKCJPI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000186; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091197.txt b/BAFG/MSBNK-BAFG-CSL2311091197.txt index 16f4ee673b9..ef52bf847e3 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091197.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091197.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)NC(CC1=CC(=C(C=C1F)F)F)CC(=O)N2CCN3C(=NN=C3C(F)(F)F)C2 CH$IUPAC: InChI=1S/C18H17F6N5O2/c1-9(30)25-11(4-10-5-13(20)14(21)7-12(10)19)6-16(31)28-2-3-29-15(8-28)26-27-17(29)18(22,23)24/h5,7,11H,2-4,6,8H2,1H3,(H,25,30) CH$LINK: CAS 1379666-94-0 CH$LINK: INCHIKEY YGFMQPHTQKCJPI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000186; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091198.txt b/BAFG/MSBNK-BAFG-CSL2311091198.txt index 8622e424472..cb2a2d8c9c7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091198.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091198.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)NC(CC1=CC(=C(C=C1F)F)F)CC(=O)N2CCN3C(=NN=C3C(F)(F)F)C2 CH$IUPAC: InChI=1S/C18H17F6N5O2/c1-9(30)25-11(4-10-5-13(20)14(21)7-12(10)19)6-16(31)28-2-3-29-15(8-28)26-27-17(29)18(22,23)24/h5,7,11H,2-4,6,8H2,1H3,(H,25,30) CH$LINK: CAS 1379666-94-0 CH$LINK: INCHIKEY YGFMQPHTQKCJPI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000186; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091199.txt b/BAFG/MSBNK-BAFG-CSL2311091199.txt index c8e4558d846..b3505c717f2 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091199.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091199.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)NC(CC1=CC(=C(C=C1F)F)F)CC(=O)N2CCN3C(=NN=C3C(F)(F)F)C2 CH$IUPAC: InChI=1S/C18H17F6N5O2/c1-9(30)25-11(4-10-5-13(20)14(21)7-12(10)19)6-16(31)28-2-3-29-15(8-28)26-27-17(29)18(22,23)24/h5,7,11H,2-4,6,8H2,1H3,(H,25,30) CH$LINK: CAS 1379666-94-0 CH$LINK: INCHIKEY YGFMQPHTQKCJPI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000186; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23110912.txt b/BAFG/MSBNK-BAFG-CSL23110912.txt index 1850e35a83d..b38042978c5 100644 --- a/BAFG/MSBNK-BAFG-CSL23110912.txt +++ b/BAFG/MSBNK-BAFG-CSL23110912.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCC[N+](C)(C)CCNC(=O)CCCCCCCCCCC CH$IUPAC: InChI=1S/C30H62N2O/c1-5-7-9-11-13-15-16-17-19-21-23-25-28-32(3,4)29-27-31-30(33)26-24-22-20-18-14-12-10-8-6-2/h5-29H2,1-4H3/p+1 CH$LINK: CAS 114622-57-0 CH$LINK: INCHIKEY FFBIRENCNBBTSF-UHFFFAOYSA-O +CH$LINK: ChemOnt CHEMONTID:0000331; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty amides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109120.txt b/BAFG/MSBNK-BAFG-CSL231109120.txt index 8bd3d623b29..02e846ec683 100644 --- a/BAFG/MSBNK-BAFG-CSL231109120.txt +++ b/BAFG/MSBNK-BAFG-CSL231109120.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCC(C(=O)c1ccc(c(c1)OC)OC)[N+](C)(C)C CH$IUPAC: InChI=1S/C23H40NO3/c1-7-8-9-10-11-12-13-14-15-20(24(2,3)4)23(25)19-16-17-21(26-5)22(18-19)27-6/h16-18,20H,7-15H2,1-6H3/q+1 CH$LINK: CAS 63829-08-3 CH$LINK: INCHIKEY WSBIWGAVHRAABE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091200.txt b/BAFG/MSBNK-BAFG-CSL2311091200.txt index 330049c5847..2fe348ae07d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091200.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091200.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)NC(CC1=CC(=C(C=C1F)F)F)CC(=O)N2CCN3C(=NN=C3C(F)(F)F)C2 CH$IUPAC: InChI=1S/C18H17F6N5O2/c1-9(30)25-11(4-10-5-13(20)14(21)7-12(10)19)6-16(31)28-2-3-29-15(8-28)26-27-17(29)18(22,23)24/h5,7,11H,2-4,6,8H2,1H3,(H,25,30) CH$LINK: CAS 1379666-94-0 CH$LINK: INCHIKEY YGFMQPHTQKCJPI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000186; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091201.txt b/BAFG/MSBNK-BAFG-CSL2311091201.txt index 8ba87ee99f8..70bcfe79b68 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091201.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091201.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)NC(CC1=CC(=C(C=C1F)F)F)CC(=O)N2CCN3C(=NN=C3C(F)(F)F)C2 CH$IUPAC: InChI=1S/C18H17F6N5O2/c1-9(30)25-11(4-10-5-13(20)14(21)7-12(10)19)6-16(31)28-2-3-29-15(8-28)26-27-17(29)18(22,23)24/h5,7,11H,2-4,6,8H2,1H3,(H,25,30) CH$LINK: CAS 1379666-94-0 CH$LINK: INCHIKEY YGFMQPHTQKCJPI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000186; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091202.txt b/BAFG/MSBNK-BAFG-CSL2311091202.txt index 82e2f841df0..ae72d8f68df 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091202.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091202.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)NC(CC1=CC(=C(C=C1F)F)F)CC(=O)N2CCN3C(=NN=C3C(F)(F)F)C2 CH$IUPAC: InChI=1S/C18H17F6N5O2/c1-9(30)25-11(4-10-5-13(20)14(21)7-12(10)19)6-16(31)28-2-3-29-15(8-28)26-27-17(29)18(22,23)24/h5,7,11H,2-4,6,8H2,1H3,(H,25,30) CH$LINK: CAS 1379666-94-0 CH$LINK: INCHIKEY YGFMQPHTQKCJPI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000186; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091203.txt b/BAFG/MSBNK-BAFG-CSL2311091203.txt index f655ba539b6..13029be34a3 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091203.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091203.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)NC(CC1=CC(=C(C=C1F)F)F)CC(=O)N2CCN3C(=NN=C3C(F)(F)F)C2 CH$IUPAC: InChI=1S/C18H17F6N5O2/c1-9(30)25-11(4-10-5-13(20)14(21)7-12(10)19)6-16(31)28-2-3-29-15(8-28)26-27-17(29)18(22,23)24/h5,7,11H,2-4,6,8H2,1H3,(H,25,30) CH$LINK: CAS 1379666-94-0 CH$LINK: INCHIKEY YGFMQPHTQKCJPI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000186; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091204.txt b/BAFG/MSBNK-BAFG-CSL2311091204.txt index a3f1df7917f..989f378ffe3 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091204.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091204.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)NC(CC1=CC(=C(C=C1F)F)F)CC(=O)N2CCN3C(=NN=C3C(F)(F)F)C2 CH$IUPAC: InChI=1S/C18H17F6N5O2/c1-9(30)25-11(4-10-5-13(20)14(21)7-12(10)19)6-16(31)28-2-3-29-15(8-28)26-27-17(29)18(22,23)24/h5,7,11H,2-4,6,8H2,1H3,(H,25,30) CH$LINK: CAS 1379666-94-0 CH$LINK: INCHIKEY YGFMQPHTQKCJPI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000186; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091205.txt b/BAFG/MSBNK-BAFG-CSL2311091205.txt index 5a3317767ad..ca292f4fb5c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091205.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091205.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)NC(CC1=CC(=C(C=C1F)F)F)CC(=O)N2CCN3C(=NN=C3C(F)(F)F)C2 CH$IUPAC: InChI=1S/C18H17F6N5O2/c1-9(30)25-11(4-10-5-13(20)14(21)7-12(10)19)6-16(31)28-2-3-29-15(8-28)26-27-17(29)18(22,23)24/h5,7,11H,2-4,6,8H2,1H3,(H,25,30) CH$LINK: CAS 1379666-94-0 CH$LINK: INCHIKEY YGFMQPHTQKCJPI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000186; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091206.txt b/BAFG/MSBNK-BAFG-CSL2311091206.txt index d049dfa45b6..163cba4f35b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091206.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091206.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)NC(CC1=CC(=C(C=C1F)F)F)CC(=O)N2CCN3C(=NN=C3C(F)(F)F)C2 CH$IUPAC: InChI=1S/C18H17F6N5O2/c1-9(30)25-11(4-10-5-13(20)14(21)7-12(10)19)6-16(31)28-2-3-29-15(8-28)26-27-17(29)18(22,23)24/h5,7,11H,2-4,6,8H2,1H3,(H,25,30) CH$LINK: CAS 1379666-94-0 CH$LINK: INCHIKEY YGFMQPHTQKCJPI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000186; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091207.txt b/BAFG/MSBNK-BAFG-CSL2311091207.txt index 4dbf12b54c4..476b61181df 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091207.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091207.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)NC(CC1=CC(=C(C=C1F)F)F)CC(=O)N2CCN3C(=NN=C3C(F)(F)F)C2 CH$IUPAC: InChI=1S/C18H17F6N5O2/c1-9(30)25-11(4-10-5-13(20)14(21)7-12(10)19)6-16(31)28-2-3-29-15(8-28)26-27-17(29)18(22,23)24/h5,7,11H,2-4,6,8H2,1H3,(H,25,30) CH$LINK: CAS 1379666-94-0 CH$LINK: INCHIKEY YGFMQPHTQKCJPI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000186; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091208.txt b/BAFG/MSBNK-BAFG-CSL2311091208.txt index cbd7c5b9b82..03eee91cb76 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091208.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091208.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C(O)C(C=C1)=CC=C1C2=CC=CC=C2C3=NN=NN3 CH$IUPAC: InChI=1S/C14H10N4O2/c19-14(20)10-7-5-9(6-8-10)11-3-1-2-4-12(11)13-15-17-18-16-13/h1-8H,(H,19,20)(H,15,16,17,18) CH$LINK: CAS 164265-78-5 CH$LINK: INCHIKEY USAWIVMZUYOXCF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091209.txt b/BAFG/MSBNK-BAFG-CSL2311091209.txt index 085575ae0f5..c0a9d4e6e31 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091209.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091209.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C(O)C(C=C1)=CC=C1C2=CC=CC=C2C3=NN=NN3 CH$IUPAC: InChI=1S/C14H10N4O2/c19-14(20)10-7-5-9(6-8-10)11-3-1-2-4-12(11)13-15-17-18-16-13/h1-8H,(H,19,20)(H,15,16,17,18) CH$LINK: CAS 164265-78-5 CH$LINK: INCHIKEY USAWIVMZUYOXCF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109121.txt b/BAFG/MSBNK-BAFG-CSL231109121.txt index a3d02ef4e9a..8d59c94a915 100644 --- a/BAFG/MSBNK-BAFG-CSL231109121.txt +++ b/BAFG/MSBNK-BAFG-CSL231109121.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCC(C(=O)c1ccc(c(c1)OC)OC)[N+](C)(C)C CH$IUPAC: InChI=1S/C23H40NO3/c1-7-8-9-10-11-12-13-14-15-20(24(2,3)4)23(25)19-16-17-21(26-5)22(18-19)27-6/h16-18,20H,7-15H2,1-6H3/q+1 CH$LINK: CAS 63829-08-3 CH$LINK: INCHIKEY WSBIWGAVHRAABE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091210.txt b/BAFG/MSBNK-BAFG-CSL2311091210.txt index e4c3bc8cfc4..957b6160fbd 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091210.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091210.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C(O)C(C=C1)=CC=C1C2=CC=CC=C2C3=NN=NN3 CH$IUPAC: InChI=1S/C14H10N4O2/c19-14(20)10-7-5-9(6-8-10)11-3-1-2-4-12(11)13-15-17-18-16-13/h1-8H,(H,19,20)(H,15,16,17,18) CH$LINK: CAS 164265-78-5 CH$LINK: INCHIKEY USAWIVMZUYOXCF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091211.txt b/BAFG/MSBNK-BAFG-CSL2311091211.txt index 405640bc1a8..1ebe41026e8 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091211.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091211.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C(O)C(C=C1)=CC=C1C2=CC=CC=C2C3=NN=NN3 CH$IUPAC: InChI=1S/C14H10N4O2/c19-14(20)10-7-5-9(6-8-10)11-3-1-2-4-12(11)13-15-17-18-16-13/h1-8H,(H,19,20)(H,15,16,17,18) CH$LINK: CAS 164265-78-5 CH$LINK: INCHIKEY USAWIVMZUYOXCF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091212.txt b/BAFG/MSBNK-BAFG-CSL2311091212.txt index 71056cd9a9b..4f208592b72 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091212.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091212.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C(O)C(C=C1)=CC=C1C2=CC=CC=C2C3=NN=NN3 CH$IUPAC: InChI=1S/C14H10N4O2/c19-14(20)10-7-5-9(6-8-10)11-3-1-2-4-12(11)13-15-17-18-16-13/h1-8H,(H,19,20)(H,15,16,17,18) CH$LINK: CAS 164265-78-5 CH$LINK: INCHIKEY USAWIVMZUYOXCF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091213.txt b/BAFG/MSBNK-BAFG-CSL2311091213.txt index cb9d8c0bdc9..947f22b780e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091213.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091213.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C(O)C(C=C1)=CC=C1C2=CC=CC=C2C3=NN=NN3 CH$IUPAC: InChI=1S/C14H10N4O2/c19-14(20)10-7-5-9(6-8-10)11-3-1-2-4-12(11)13-15-17-18-16-13/h1-8H,(H,19,20)(H,15,16,17,18) CH$LINK: CAS 164265-78-5 CH$LINK: INCHIKEY USAWIVMZUYOXCF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091214.txt b/BAFG/MSBNK-BAFG-CSL2311091214.txt index 79feab439d0..f849bc6508e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091214.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091214.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C(O)C(C=C1)=CC=C1C2=CC=CC=C2C3=NN=NN3 CH$IUPAC: InChI=1S/C14H10N4O2/c19-14(20)10-7-5-9(6-8-10)11-3-1-2-4-12(11)13-15-17-18-16-13/h1-8H,(H,19,20)(H,15,16,17,18) CH$LINK: CAS 164265-78-5 CH$LINK: INCHIKEY USAWIVMZUYOXCF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091215.txt b/BAFG/MSBNK-BAFG-CSL2311091215.txt index 7bbde5a5a42..3110f59b7b3 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091215.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091215.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C(O)C(C=C1)=CC=C1C2=CC=CC=C2C3=NN=NN3 CH$IUPAC: InChI=1S/C14H10N4O2/c19-14(20)10-7-5-9(6-8-10)11-3-1-2-4-12(11)13-15-17-18-16-13/h1-8H,(H,19,20)(H,15,16,17,18) CH$LINK: CAS 164265-78-5 CH$LINK: INCHIKEY USAWIVMZUYOXCF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091216.txt b/BAFG/MSBNK-BAFG-CSL2311091216.txt index 54957f76002..5d6e0aa5a9b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091216.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091216.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C(O)C(C=C1)=CC=C1C2=CC=CC=C2C3=NN=NN3 CH$IUPAC: InChI=1S/C14H10N4O2/c19-14(20)10-7-5-9(6-8-10)11-3-1-2-4-12(11)13-15-17-18-16-13/h1-8H,(H,19,20)(H,15,16,17,18) CH$LINK: CAS 164265-78-5 CH$LINK: INCHIKEY USAWIVMZUYOXCF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091217.txt b/BAFG/MSBNK-BAFG-CSL2311091217.txt index 13592a99e91..e1400ce0935 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091217.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091217.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C(O)C(C=C1)=CC=C1C2=CC=CC=C2C3=NN=NN3 CH$IUPAC: InChI=1S/C14H10N4O2/c19-14(20)10-7-5-9(6-8-10)11-3-1-2-4-12(11)13-15-17-18-16-13/h1-8H,(H,19,20)(H,15,16,17,18) CH$LINK: CAS 164265-78-5 CH$LINK: INCHIKEY USAWIVMZUYOXCF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091218.txt b/BAFG/MSBNK-BAFG-CSL2311091218.txt index 603d29f40a1..b67a090b350 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091218.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091218.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C(O)C(C=C1)=CC=C1C2=CC=CC=C2C3=NN=NN3 CH$IUPAC: InChI=1S/C14H10N4O2/c19-14(20)10-7-5-9(6-8-10)11-3-1-2-4-12(11)13-15-17-18-16-13/h1-8H,(H,19,20)(H,15,16,17,18) CH$LINK: CAS 164265-78-5 CH$LINK: INCHIKEY USAWIVMZUYOXCF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091219.txt b/BAFG/MSBNK-BAFG-CSL2311091219.txt index e5411666113..2e5d4656d17 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091219.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091219.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C(O)C(C=C1)=CC=C1C2=CC=CC=C2C3=NN=NN3 CH$IUPAC: InChI=1S/C14H10N4O2/c19-14(20)10-7-5-9(6-8-10)11-3-1-2-4-12(11)13-15-17-18-16-13/h1-8H,(H,19,20)(H,15,16,17,18) CH$LINK: CAS 164265-78-5 CH$LINK: INCHIKEY USAWIVMZUYOXCF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109122.txt b/BAFG/MSBNK-BAFG-CSL231109122.txt index 60ceea2bcdd..55a84e3249a 100644 --- a/BAFG/MSBNK-BAFG-CSL231109122.txt +++ b/BAFG/MSBNK-BAFG-CSL231109122.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCC(C(=O)c1ccc(c(c1)OC)OC)[N+](C)(C)C CH$IUPAC: InChI=1S/C23H40NO3/c1-7-8-9-10-11-12-13-14-15-20(24(2,3)4)23(25)19-16-17-21(26-5)22(18-19)27-6/h16-18,20H,7-15H2,1-6H3/q+1 CH$LINK: CAS 63829-08-3 CH$LINK: INCHIKEY WSBIWGAVHRAABE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091220.txt b/BAFG/MSBNK-BAFG-CSL2311091220.txt index 8cec8647924..4d69184b7aa 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091220.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091220.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C(O)C(C=C1)=CC=C1C2=CC=CC=C2C3=NN=NN3 CH$IUPAC: InChI=1S/C14H10N4O2/c19-14(20)10-7-5-9(6-8-10)11-3-1-2-4-12(11)13-15-17-18-16-13/h1-8H,(H,19,20)(H,15,16,17,18) CH$LINK: CAS 164265-78-5 CH$LINK: INCHIKEY USAWIVMZUYOXCF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091221.txt b/BAFG/MSBNK-BAFG-CSL2311091221.txt index 8b5f0aef7c0..93844243863 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091221.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091221.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C(O)C(C=C1)=CC=C1C2=CC=CC=C2C3=NN=NN3 CH$IUPAC: InChI=1S/C14H10N4O2/c19-14(20)10-7-5-9(6-8-10)11-3-1-2-4-12(11)13-15-17-18-16-13/h1-8H,(H,19,20)(H,15,16,17,18) CH$LINK: CAS 164265-78-5 CH$LINK: INCHIKEY USAWIVMZUYOXCF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091222.txt b/BAFG/MSBNK-BAFG-CSL2311091222.txt index 7d02e192cc1..fdab6b2cc7d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091222.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091222.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C(O)C(C=C1)=CC=C1C2=CC=CC=C2C3=NN=NN3 CH$IUPAC: InChI=1S/C14H10N4O2/c19-14(20)10-7-5-9(6-8-10)11-3-1-2-4-12(11)13-15-17-18-16-13/h1-8H,(H,19,20)(H,15,16,17,18) CH$LINK: CAS 164265-78-5 CH$LINK: INCHIKEY USAWIVMZUYOXCF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091223.txt b/BAFG/MSBNK-BAFG-CSL2311091223.txt index 534e00138ca..2dd7dd8348c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091223.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091223.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C(O)C(C=C1)=CC=C1C2=CC=CC=C2C3=NN=NN3 CH$IUPAC: InChI=1S/C14H10N4O2/c19-14(20)10-7-5-9(6-8-10)11-3-1-2-4-12(11)13-15-17-18-16-13/h1-8H,(H,19,20)(H,15,16,17,18) CH$LINK: CAS 164265-78-5 CH$LINK: INCHIKEY USAWIVMZUYOXCF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091224.txt b/BAFG/MSBNK-BAFG-CSL2311091224.txt index 1f90fffd605..836d2a5abd8 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091224.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091224.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1)C(O)=O CH$IUPAC: InChI=1S/C19H20ClNO4/c1-19(2,18(23)24)25-16-9-3-13(4-10-16)11-12-21-17(22)14-5-7-15(20)8-6-14/h3-10H,11-12H2,1-2H3,(H,21,22)(H,23,24) CH$LINK: CAS 41859-67-0 CH$LINK: INCHIKEY IIBYAHWJQTYFKB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000417; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenoxyacetic acid derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091225.txt b/BAFG/MSBNK-BAFG-CSL2311091225.txt index 82472ea91e0..ffc07fe2833 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091225.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091225.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1)C(O)=O CH$IUPAC: InChI=1S/C19H20ClNO4/c1-19(2,18(23)24)25-16-9-3-13(4-10-16)11-12-21-17(22)14-5-7-15(20)8-6-14/h3-10H,11-12H2,1-2H3,(H,21,22)(H,23,24) CH$LINK: CAS 41859-67-0 CH$LINK: INCHIKEY IIBYAHWJQTYFKB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000417; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenoxyacetic acid derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091226.txt b/BAFG/MSBNK-BAFG-CSL2311091226.txt index 0a9066a383e..1c35e0744e1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091226.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091226.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1)C(O)=O CH$IUPAC: InChI=1S/C19H20ClNO4/c1-19(2,18(23)24)25-16-9-3-13(4-10-16)11-12-21-17(22)14-5-7-15(20)8-6-14/h3-10H,11-12H2,1-2H3,(H,21,22)(H,23,24) CH$LINK: CAS 41859-67-0 CH$LINK: INCHIKEY IIBYAHWJQTYFKB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000417; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenoxyacetic acid derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091227.txt b/BAFG/MSBNK-BAFG-CSL2311091227.txt index d16ef27a12c..7356f7499ed 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091227.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091227.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1)C(O)=O CH$IUPAC: InChI=1S/C19H20ClNO4/c1-19(2,18(23)24)25-16-9-3-13(4-10-16)11-12-21-17(22)14-5-7-15(20)8-6-14/h3-10H,11-12H2,1-2H3,(H,21,22)(H,23,24) CH$LINK: CAS 41859-67-0 CH$LINK: INCHIKEY IIBYAHWJQTYFKB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000417; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenoxyacetic acid derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091228.txt b/BAFG/MSBNK-BAFG-CSL2311091228.txt index 4b3949a175c..737242ea13a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091228.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091228.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1)C(O)=O CH$IUPAC: InChI=1S/C19H20ClNO4/c1-19(2,18(23)24)25-16-9-3-13(4-10-16)11-12-21-17(22)14-5-7-15(20)8-6-14/h3-10H,11-12H2,1-2H3,(H,21,22)(H,23,24) CH$LINK: CAS 41859-67-0 CH$LINK: INCHIKEY IIBYAHWJQTYFKB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000417; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenoxyacetic acid derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091229.txt b/BAFG/MSBNK-BAFG-CSL2311091229.txt index 0e7c9f4f3e9..34f976762f4 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091229.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091229.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1)C(O)=O CH$IUPAC: InChI=1S/C19H20ClNO4/c1-19(2,18(23)24)25-16-9-3-13(4-10-16)11-12-21-17(22)14-5-7-15(20)8-6-14/h3-10H,11-12H2,1-2H3,(H,21,22)(H,23,24) CH$LINK: CAS 41859-67-0 CH$LINK: INCHIKEY IIBYAHWJQTYFKB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000417; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenoxyacetic acid derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109123.txt b/BAFG/MSBNK-BAFG-CSL231109123.txt index 46ba1d2aa09..364e9cd51e0 100644 --- a/BAFG/MSBNK-BAFG-CSL231109123.txt +++ b/BAFG/MSBNK-BAFG-CSL231109123.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCC(C(=O)c1ccc(c(c1)OC)OC)[N+](C)(C)C CH$IUPAC: InChI=1S/C23H40NO3/c1-7-8-9-10-11-12-13-14-15-20(24(2,3)4)23(25)19-16-17-21(26-5)22(18-19)27-6/h16-18,20H,7-15H2,1-6H3/q+1 CH$LINK: CAS 63829-08-3 CH$LINK: INCHIKEY WSBIWGAVHRAABE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091230.txt b/BAFG/MSBNK-BAFG-CSL2311091230.txt index e08cfdb976f..484e122441a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091230.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091230.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1)C(O)=O CH$IUPAC: InChI=1S/C19H20ClNO4/c1-19(2,18(23)24)25-16-9-3-13(4-10-16)11-12-21-17(22)14-5-7-15(20)8-6-14/h3-10H,11-12H2,1-2H3,(H,21,22)(H,23,24) CH$LINK: CAS 41859-67-0 CH$LINK: INCHIKEY IIBYAHWJQTYFKB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000417; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenoxyacetic acid derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091231.txt b/BAFG/MSBNK-BAFG-CSL2311091231.txt index a67c10480da..de2b015f6d9 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091231.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091231.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1)C(O)=O CH$IUPAC: InChI=1S/C19H20ClNO4/c1-19(2,18(23)24)25-16-9-3-13(4-10-16)11-12-21-17(22)14-5-7-15(20)8-6-14/h3-10H,11-12H2,1-2H3,(H,21,22)(H,23,24) CH$LINK: CAS 41859-67-0 CH$LINK: INCHIKEY IIBYAHWJQTYFKB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000417; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenoxyacetic acid derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091232.txt b/BAFG/MSBNK-BAFG-CSL2311091232.txt index a5c06998ae9..8f53d93ead7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091232.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091232.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1)C(O)=O CH$IUPAC: InChI=1S/C19H20ClNO4/c1-19(2,18(23)24)25-16-9-3-13(4-10-16)11-12-21-17(22)14-5-7-15(20)8-6-14/h3-10H,11-12H2,1-2H3,(H,21,22)(H,23,24) CH$LINK: CAS 41859-67-0 CH$LINK: INCHIKEY IIBYAHWJQTYFKB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000417; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenoxyacetic acid derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091233.txt b/BAFG/MSBNK-BAFG-CSL2311091233.txt index a1b1bbeb1c2..f1f4231f20d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091233.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091233.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1)C(O)=O CH$IUPAC: InChI=1S/C19H20ClNO4/c1-19(2,18(23)24)25-16-9-3-13(4-10-16)11-12-21-17(22)14-5-7-15(20)8-6-14/h3-10H,11-12H2,1-2H3,(H,21,22)(H,23,24) CH$LINK: CAS 41859-67-0 CH$LINK: INCHIKEY IIBYAHWJQTYFKB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000417; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenoxyacetic acid derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091234.txt b/BAFG/MSBNK-BAFG-CSL2311091234.txt index bd8771aaa91..64871f5cdfa 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091234.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091234.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1)C(O)=O CH$IUPAC: InChI=1S/C19H20ClNO4/c1-19(2,18(23)24)25-16-9-3-13(4-10-16)11-12-21-17(22)14-5-7-15(20)8-6-14/h3-10H,11-12H2,1-2H3,(H,21,22)(H,23,24) CH$LINK: CAS 41859-67-0 CH$LINK: INCHIKEY IIBYAHWJQTYFKB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000417; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenoxyacetic acid derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091235.txt b/BAFG/MSBNK-BAFG-CSL2311091235.txt index b9ac3e0fbcf..983f873b0f2 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091235.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091235.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1)C(O)=O CH$IUPAC: InChI=1S/C19H20ClNO4/c1-19(2,18(23)24)25-16-9-3-13(4-10-16)11-12-21-17(22)14-5-7-15(20)8-6-14/h3-10H,11-12H2,1-2H3,(H,21,22)(H,23,24) CH$LINK: CAS 41859-67-0 CH$LINK: INCHIKEY IIBYAHWJQTYFKB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000417; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenoxyacetic acid derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091236.txt b/BAFG/MSBNK-BAFG-CSL2311091236.txt index 1487e98887b..c61e49f8758 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091236.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091236.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1)C(O)=O CH$IUPAC: InChI=1S/C19H20ClNO4/c1-19(2,18(23)24)25-16-9-3-13(4-10-16)11-12-21-17(22)14-5-7-15(20)8-6-14/h3-10H,11-12H2,1-2H3,(H,21,22)(H,23,24) CH$LINK: CAS 41859-67-0 CH$LINK: INCHIKEY IIBYAHWJQTYFKB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000417; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenoxyacetic acid derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091237.txt b/BAFG/MSBNK-BAFG-CSL2311091237.txt index dc89f8208ed..76bc9199273 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091237.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091237.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1)C(O)=O CH$IUPAC: InChI=1S/C19H20ClNO4/c1-19(2,18(23)24)25-16-9-3-13(4-10-16)11-12-21-17(22)14-5-7-15(20)8-6-14/h3-10H,11-12H2,1-2H3,(H,21,22)(H,23,24) CH$LINK: CAS 41859-67-0 CH$LINK: INCHIKEY IIBYAHWJQTYFKB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000417; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenoxyacetic acid derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091238.txt b/BAFG/MSBNK-BAFG-CSL2311091238.txt index e24d20e2a31..a2e15fa6da1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091238.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091238.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1)C(O)=O CH$IUPAC: InChI=1S/C19H20ClNO4/c1-19(2,18(23)24)25-16-9-3-13(4-10-16)11-12-21-17(22)14-5-7-15(20)8-6-14/h3-10H,11-12H2,1-2H3,(H,21,22)(H,23,24) CH$LINK: CAS 41859-67-0 CH$LINK: INCHIKEY IIBYAHWJQTYFKB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000417; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenoxyacetic acid derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091239.txt b/BAFG/MSBNK-BAFG-CSL2311091239.txt index b0b57dc686f..def57bd02d8 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091239.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091239.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1)C(O)=O CH$IUPAC: InChI=1S/C19H20ClNO4/c1-19(2,18(23)24)25-16-9-3-13(4-10-16)11-12-21-17(22)14-5-7-15(20)8-6-14/h3-10H,11-12H2,1-2H3,(H,21,22)(H,23,24) CH$LINK: CAS 41859-67-0 CH$LINK: INCHIKEY IIBYAHWJQTYFKB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000417; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenoxyacetic acid derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109124.txt b/BAFG/MSBNK-BAFG-CSL231109124.txt index 11969ac2426..de24d925efe 100644 --- a/BAFG/MSBNK-BAFG-CSL231109124.txt +++ b/BAFG/MSBNK-BAFG-CSL231109124.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCC(C(=O)c1ccc(c(c1)OC)OC)[N+](C)(C)C CH$IUPAC: InChI=1S/C23H40NO3/c1-7-8-9-10-11-12-13-14-15-20(24(2,3)4)23(25)19-16-17-21(26-5)22(18-19)27-6/h16-18,20H,7-15H2,1-6H3/q+1 CH$LINK: CAS 63829-08-3 CH$LINK: INCHIKEY WSBIWGAVHRAABE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091240.txt b/BAFG/MSBNK-BAFG-CSL2311091240.txt index 618db74be4e..6269b9d48d7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091240.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091240.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(CCC(=O)c2c(O)cc(O)cc2O)cc1 CH$IUPAC: InChI=1S/C15H14O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-2,4-5,7-8,16-17,19-20H,3,6H2 CH$LINK: CAS 60-82-2 CH$LINK: INCHIKEY VGEREEWJJVICBM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001630; Organic compounds; Phenylpropanoids and polyketides; Linear 1,3-diarylpropanoids; Chalcones and dihydrochalcones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091241.txt b/BAFG/MSBNK-BAFG-CSL2311091241.txt index a12d635cc13..7aec933c6f4 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091241.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091241.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(CCC(=O)c2c(O)cc(O)cc2O)cc1 CH$IUPAC: InChI=1S/C15H14O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-2,4-5,7-8,16-17,19-20H,3,6H2 CH$LINK: CAS 60-82-2 CH$LINK: INCHIKEY VGEREEWJJVICBM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001630; Organic compounds; Phenylpropanoids and polyketides; Linear 1,3-diarylpropanoids; Chalcones and dihydrochalcones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091242.txt b/BAFG/MSBNK-BAFG-CSL2311091242.txt index e16cca738e4..1cd13eda028 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091242.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091242.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(CCC(=O)c2c(O)cc(O)cc2O)cc1 CH$IUPAC: InChI=1S/C15H14O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-2,4-5,7-8,16-17,19-20H,3,6H2 CH$LINK: CAS 60-82-2 CH$LINK: INCHIKEY VGEREEWJJVICBM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001630; Organic compounds; Phenylpropanoids and polyketides; Linear 1,3-diarylpropanoids; Chalcones and dihydrochalcones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091243.txt b/BAFG/MSBNK-BAFG-CSL2311091243.txt index 122f586118a..5b96e9b1e24 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091243.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091243.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(CCC(=O)c2c(O)cc(O)cc2O)cc1 CH$IUPAC: InChI=1S/C15H14O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-2,4-5,7-8,16-17,19-20H,3,6H2 CH$LINK: CAS 60-82-2 CH$LINK: INCHIKEY VGEREEWJJVICBM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001630; Organic compounds; Phenylpropanoids and polyketides; Linear 1,3-diarylpropanoids; Chalcones and dihydrochalcones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091244.txt b/BAFG/MSBNK-BAFG-CSL2311091244.txt index 9f7e72f1562..6d13766878c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091244.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091244.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(CCC(=O)c2c(O)cc(O)cc2O)cc1 CH$IUPAC: InChI=1S/C15H14O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-2,4-5,7-8,16-17,19-20H,3,6H2 CH$LINK: CAS 60-82-2 CH$LINK: INCHIKEY VGEREEWJJVICBM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001630; Organic compounds; Phenylpropanoids and polyketides; Linear 1,3-diarylpropanoids; Chalcones and dihydrochalcones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091245.txt b/BAFG/MSBNK-BAFG-CSL2311091245.txt index 1abd03a734a..3b3ecbba408 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091245.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091245.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(CCC(=O)c2c(O)cc(O)cc2O)cc1 CH$IUPAC: InChI=1S/C15H14O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-2,4-5,7-8,16-17,19-20H,3,6H2 CH$LINK: CAS 60-82-2 CH$LINK: INCHIKEY VGEREEWJJVICBM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001630; Organic compounds; Phenylpropanoids and polyketides; Linear 1,3-diarylpropanoids; Chalcones and dihydrochalcones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091246.txt b/BAFG/MSBNK-BAFG-CSL2311091246.txt index d5a5038f731..f46f1d08a16 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091246.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091246.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(CCC(=O)c2c(O)cc(O)cc2O)cc1 CH$IUPAC: InChI=1S/C15H14O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-2,4-5,7-8,16-17,19-20H,3,6H2 CH$LINK: CAS 60-82-2 CH$LINK: INCHIKEY VGEREEWJJVICBM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001630; Organic compounds; Phenylpropanoids and polyketides; Linear 1,3-diarylpropanoids; Chalcones and dihydrochalcones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091247.txt b/BAFG/MSBNK-BAFG-CSL2311091247.txt index d84c8fa3998..1e5443b8b17 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091247.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091247.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(CCC(=O)c2c(O)cc(O)cc2O)cc1 CH$IUPAC: InChI=1S/C15H14O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-2,4-5,7-8,16-17,19-20H,3,6H2 CH$LINK: CAS 60-82-2 CH$LINK: INCHIKEY VGEREEWJJVICBM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001630; Organic compounds; Phenylpropanoids and polyketides; Linear 1,3-diarylpropanoids; Chalcones and dihydrochalcones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091248.txt b/BAFG/MSBNK-BAFG-CSL2311091248.txt index 65bbbb21fe1..8eaaa9a5c70 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091248.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091248.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(CCC(=O)c2c(O)cc(O)cc2O)cc1 CH$IUPAC: InChI=1S/C15H14O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-2,4-5,7-8,16-17,19-20H,3,6H2 CH$LINK: CAS 60-82-2 CH$LINK: INCHIKEY VGEREEWJJVICBM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001630; Organic compounds; Phenylpropanoids and polyketides; Linear 1,3-diarylpropanoids; Chalcones and dihydrochalcones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091249.txt b/BAFG/MSBNK-BAFG-CSL2311091249.txt index a35d6d02219..81be0d10a8c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091249.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091249.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(CCC(=O)c2c(O)cc(O)cc2O)cc1 CH$IUPAC: InChI=1S/C15H14O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-2,4-5,7-8,16-17,19-20H,3,6H2 CH$LINK: CAS 60-82-2 CH$LINK: INCHIKEY VGEREEWJJVICBM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001630; Organic compounds; Phenylpropanoids and polyketides; Linear 1,3-diarylpropanoids; Chalcones and dihydrochalcones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109125.txt b/BAFG/MSBNK-BAFG-CSL231109125.txt index 9ccc27283e2..af96770c272 100644 --- a/BAFG/MSBNK-BAFG-CSL231109125.txt +++ b/BAFG/MSBNK-BAFG-CSL231109125.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCC(C(=O)c1ccc(c(c1)OC)OC)[N+](C)(C)C CH$IUPAC: InChI=1S/C23H40NO3/c1-7-8-9-10-11-12-13-14-15-20(24(2,3)4)23(25)19-16-17-21(26-5)22(18-19)27-6/h16-18,20H,7-15H2,1-6H3/q+1 CH$LINK: CAS 63829-08-3 CH$LINK: INCHIKEY WSBIWGAVHRAABE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091250.txt b/BAFG/MSBNK-BAFG-CSL2311091250.txt index 1949f5977f5..a6f0bc864d8 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091250.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091250.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(CCC(=O)c2c(O)cc(O)cc2O)cc1 CH$IUPAC: InChI=1S/C15H14O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-2,4-5,7-8,16-17,19-20H,3,6H2 CH$LINK: CAS 60-82-2 CH$LINK: INCHIKEY VGEREEWJJVICBM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001630; Organic compounds; Phenylpropanoids and polyketides; Linear 1,3-diarylpropanoids; Chalcones and dihydrochalcones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091251.txt b/BAFG/MSBNK-BAFG-CSL2311091251.txt index 6a3a65e8c89..fa54a9516a2 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091251.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091251.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(CCC(=O)c2c(O)cc(O)cc2O)cc1 CH$IUPAC: InChI=1S/C15H14O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-2,4-5,7-8,16-17,19-20H,3,6H2 CH$LINK: CAS 60-82-2 CH$LINK: INCHIKEY VGEREEWJJVICBM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001630; Organic compounds; Phenylpropanoids and polyketides; Linear 1,3-diarylpropanoids; Chalcones and dihydrochalcones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091252.txt b/BAFG/MSBNK-BAFG-CSL2311091252.txt index 60ffd0ca000..a7ef386d6b5 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091252.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091252.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(CCC(=O)c2c(O)cc(O)cc2O)cc1 CH$IUPAC: InChI=1S/C15H14O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-2,4-5,7-8,16-17,19-20H,3,6H2 CH$LINK: CAS 60-82-2 CH$LINK: INCHIKEY VGEREEWJJVICBM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001630; Organic compounds; Phenylpropanoids and polyketides; Linear 1,3-diarylpropanoids; Chalcones and dihydrochalcones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091253.txt b/BAFG/MSBNK-BAFG-CSL2311091253.txt index 1060739436d..00dd8dba734 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091253.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091253.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(CCC(=O)c2c(O)cc(O)cc2O)cc1 CH$IUPAC: InChI=1S/C15H14O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-2,4-5,7-8,16-17,19-20H,3,6H2 CH$LINK: CAS 60-82-2 CH$LINK: INCHIKEY VGEREEWJJVICBM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001630; Organic compounds; Phenylpropanoids and polyketides; Linear 1,3-diarylpropanoids; Chalcones and dihydrochalcones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091254.txt b/BAFG/MSBNK-BAFG-CSL2311091254.txt index 46425f41c62..012ee032d0c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091254.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091254.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(CCC(=O)c2c(O)cc(O)cc2O)cc1 CH$IUPAC: InChI=1S/C15H14O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-2,4-5,7-8,16-17,19-20H,3,6H2 CH$LINK: CAS 60-82-2 CH$LINK: INCHIKEY VGEREEWJJVICBM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001630; Organic compounds; Phenylpropanoids and polyketides; Linear 1,3-diarylpropanoids; Chalcones and dihydrochalcones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091255.txt b/BAFG/MSBNK-BAFG-CSL2311091255.txt index d86c258b340..3f6e81f0281 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091255.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091255.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(CCC(=O)c2c(O)cc(O)cc2O)cc1 CH$IUPAC: InChI=1S/C15H14O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-2,4-5,7-8,16-17,19-20H,3,6H2 CH$LINK: CAS 60-82-2 CH$LINK: INCHIKEY VGEREEWJJVICBM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001630; Organic compounds; Phenylpropanoids and polyketides; Linear 1,3-diarylpropanoids; Chalcones and dihydrochalcones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091256.txt b/BAFG/MSBNK-BAFG-CSL2311091256.txt index 3236a455690..ae98aa2c510 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091256.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091256.txt @@ -15,6 +15,7 @@ CH$SMILES: NC1=NC(=O)c2ncn(COC(CO)CO)c2N1 CH$IUPAC: InChI=1S/C9H13N5O4/c10-9-12-7-6(8(17)13-9)11-3-14(7)4-18-5(1-15)2-16/h3,5,15-16H,1-2,4H2,(H3,10,12,13,17) CH$LINK: CAS 82410-32-0 CH$LINK: INCHIKEY IRSCQMHQWWYFCW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091257.txt b/BAFG/MSBNK-BAFG-CSL2311091257.txt index f3889c4a51c..7c8caeb9aec 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091257.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091257.txt @@ -15,6 +15,7 @@ CH$SMILES: NC1=NC(=O)c2ncn(COC(CO)CO)c2N1 CH$IUPAC: InChI=1S/C9H13N5O4/c10-9-12-7-6(8(17)13-9)11-3-14(7)4-18-5(1-15)2-16/h3,5,15-16H,1-2,4H2,(H3,10,12,13,17) CH$LINK: CAS 82410-32-0 CH$LINK: INCHIKEY IRSCQMHQWWYFCW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091258.txt b/BAFG/MSBNK-BAFG-CSL2311091258.txt index 221d7719fdc..087140efa74 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091258.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091258.txt @@ -15,6 +15,7 @@ CH$SMILES: NC1=NC(=O)c2ncn(COC(CO)CO)c2N1 CH$IUPAC: InChI=1S/C9H13N5O4/c10-9-12-7-6(8(17)13-9)11-3-14(7)4-18-5(1-15)2-16/h3,5,15-16H,1-2,4H2,(H3,10,12,13,17) CH$LINK: CAS 82410-32-0 CH$LINK: INCHIKEY IRSCQMHQWWYFCW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091259.txt b/BAFG/MSBNK-BAFG-CSL2311091259.txt index 419365cd603..f5316a137ec 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091259.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091259.txt @@ -15,6 +15,7 @@ CH$SMILES: NC1=NC(=O)c2ncn(COC(CO)CO)c2N1 CH$IUPAC: InChI=1S/C9H13N5O4/c10-9-12-7-6(8(17)13-9)11-3-14(7)4-18-5(1-15)2-16/h3,5,15-16H,1-2,4H2,(H3,10,12,13,17) CH$LINK: CAS 82410-32-0 CH$LINK: INCHIKEY IRSCQMHQWWYFCW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109126.txt b/BAFG/MSBNK-BAFG-CSL231109126.txt index b9d9dfd103c..7576d6f3182 100644 --- a/BAFG/MSBNK-BAFG-CSL231109126.txt +++ b/BAFG/MSBNK-BAFG-CSL231109126.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCC(C(=O)c1ccc(c(c1)OC)OC)[N+](C)(C)C CH$IUPAC: InChI=1S/C23H40NO3/c1-7-8-9-10-11-12-13-14-15-20(24(2,3)4)23(25)19-16-17-21(26-5)22(18-19)27-6/h16-18,20H,7-15H2,1-6H3/q+1 CH$LINK: CAS 63829-08-3 CH$LINK: INCHIKEY WSBIWGAVHRAABE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091260.txt b/BAFG/MSBNK-BAFG-CSL2311091260.txt index ac56262eb45..54c21c1ab5e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091260.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091260.txt @@ -15,6 +15,7 @@ CH$SMILES: NC1=NC(=O)c2ncn(COC(CO)CO)c2N1 CH$IUPAC: InChI=1S/C9H13N5O4/c10-9-12-7-6(8(17)13-9)11-3-14(7)4-18-5(1-15)2-16/h3,5,15-16H,1-2,4H2,(H3,10,12,13,17) CH$LINK: CAS 82410-32-0 CH$LINK: INCHIKEY IRSCQMHQWWYFCW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091261.txt b/BAFG/MSBNK-BAFG-CSL2311091261.txt index 6cc8eadec24..0c2af7de961 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091261.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091261.txt @@ -15,6 +15,7 @@ CH$SMILES: NC1=NC(=O)c2ncn(COC(CO)CO)c2N1 CH$IUPAC: InChI=1S/C9H13N5O4/c10-9-12-7-6(8(17)13-9)11-3-14(7)4-18-5(1-15)2-16/h3,5,15-16H,1-2,4H2,(H3,10,12,13,17) CH$LINK: CAS 82410-32-0 CH$LINK: INCHIKEY IRSCQMHQWWYFCW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091262.txt b/BAFG/MSBNK-BAFG-CSL2311091262.txt index 71124f5be7b..d591896ee1c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091262.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091262.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)C(=O)NC1=CC(=C(C=C1)OCC(CNC(C)(C)C)O)C(=O)C CH$IUPAC: InChI=1S/C20H33N3O4/c1-7-23(8-2)19(26)22-15-9-10-18(17(11-15)14(3)24)27-13-16(25)12-21-20(4,5)6/h9-11,16,21,25H,7-8,12-13H2,1-6H3,(H,22,26) CH$LINK: CAS 56980-93-9 CH$LINK: INCHIKEY JOATXPAWOHTVSZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091263.txt b/BAFG/MSBNK-BAFG-CSL2311091263.txt index 57da076560b..e50576a74cd 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091263.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091263.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)C(=O)NC1=CC(=C(C=C1)OCC(CNC(C)(C)C)O)C(=O)C CH$IUPAC: InChI=1S/C20H33N3O4/c1-7-23(8-2)19(26)22-15-9-10-18(17(11-15)14(3)24)27-13-16(25)12-21-20(4,5)6/h9-11,16,21,25H,7-8,12-13H2,1-6H3,(H,22,26) CH$LINK: CAS 56980-93-9 CH$LINK: INCHIKEY JOATXPAWOHTVSZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091264.txt b/BAFG/MSBNK-BAFG-CSL2311091264.txt index bdbee60ccda..3d37558d665 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091264.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091264.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)C(=O)NC1=CC(=C(C=C1)OCC(CNC(C)(C)C)O)C(=O)C CH$IUPAC: InChI=1S/C20H33N3O4/c1-7-23(8-2)19(26)22-15-9-10-18(17(11-15)14(3)24)27-13-16(25)12-21-20(4,5)6/h9-11,16,21,25H,7-8,12-13H2,1-6H3,(H,22,26) CH$LINK: CAS 56980-93-9 CH$LINK: INCHIKEY JOATXPAWOHTVSZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091265.txt b/BAFG/MSBNK-BAFG-CSL2311091265.txt index 594f84b9896..28f99426bb0 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091265.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091265.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)C(=O)NC1=CC(=C(C=C1)OCC(CNC(C)(C)C)O)C(=O)C CH$IUPAC: InChI=1S/C20H33N3O4/c1-7-23(8-2)19(26)22-15-9-10-18(17(11-15)14(3)24)27-13-16(25)12-21-20(4,5)6/h9-11,16,21,25H,7-8,12-13H2,1-6H3,(H,22,26) CH$LINK: CAS 56980-93-9 CH$LINK: INCHIKEY JOATXPAWOHTVSZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091266.txt b/BAFG/MSBNK-BAFG-CSL2311091266.txt index 4611b7270c2..38e0e7b1cf3 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091266.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091266.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)C(=O)NC1=CC(=C(C=C1)OCC(CNC(C)(C)C)O)C(=O)C CH$IUPAC: InChI=1S/C20H33N3O4/c1-7-23(8-2)19(26)22-15-9-10-18(17(11-15)14(3)24)27-13-16(25)12-21-20(4,5)6/h9-11,16,21,25H,7-8,12-13H2,1-6H3,(H,22,26) CH$LINK: CAS 56980-93-9 CH$LINK: INCHIKEY JOATXPAWOHTVSZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091267.txt b/BAFG/MSBNK-BAFG-CSL2311091267.txt index e7db457b0f2..6ae945e404e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091267.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091267.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)C(=O)NC1=CC(=C(C=C1)OCC(CNC(C)(C)C)O)C(=O)C CH$IUPAC: InChI=1S/C20H33N3O4/c1-7-23(8-2)19(26)22-15-9-10-18(17(11-15)14(3)24)27-13-16(25)12-21-20(4,5)6/h9-11,16,21,25H,7-8,12-13H2,1-6H3,(H,22,26) CH$LINK: CAS 56980-93-9 CH$LINK: INCHIKEY JOATXPAWOHTVSZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091268.txt b/BAFG/MSBNK-BAFG-CSL2311091268.txt index fc31fc9394b..de742a63486 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091268.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091268.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)C(=O)NC1=CC(=C(C=C1)OCC(CNC(C)(C)C)O)C(=O)C CH$IUPAC: InChI=1S/C20H33N3O4/c1-7-23(8-2)19(26)22-15-9-10-18(17(11-15)14(3)24)27-13-16(25)12-21-20(4,5)6/h9-11,16,21,25H,7-8,12-13H2,1-6H3,(H,22,26) CH$LINK: CAS 56980-93-9 CH$LINK: INCHIKEY JOATXPAWOHTVSZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091269.txt b/BAFG/MSBNK-BAFG-CSL2311091269.txt index fbc175a7163..e4d971f4774 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091269.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091269.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)C(=O)NC1=CC(=C(C=C1)OCC(CNC(C)(C)C)O)C(=O)C CH$IUPAC: InChI=1S/C20H33N3O4/c1-7-23(8-2)19(26)22-15-9-10-18(17(11-15)14(3)24)27-13-16(25)12-21-20(4,5)6/h9-11,16,21,25H,7-8,12-13H2,1-6H3,(H,22,26) CH$LINK: CAS 56980-93-9 CH$LINK: INCHIKEY JOATXPAWOHTVSZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109127.txt b/BAFG/MSBNK-BAFG-CSL231109127.txt index a5eed6a6867..04b60e740bd 100644 --- a/BAFG/MSBNK-BAFG-CSL231109127.txt +++ b/BAFG/MSBNK-BAFG-CSL231109127.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCC(C(=O)c1ccc(c(c1)OC)OC)[N+](C)(C)C CH$IUPAC: InChI=1S/C23H40NO3/c1-7-8-9-10-11-12-13-14-15-20(24(2,3)4)23(25)19-16-17-21(26-5)22(18-19)27-6/h16-18,20H,7-15H2,1-6H3/q+1 CH$LINK: CAS 63829-08-3 CH$LINK: INCHIKEY WSBIWGAVHRAABE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091270.txt b/BAFG/MSBNK-BAFG-CSL2311091270.txt index b7f16d95b3d..447410a7bac 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091270.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091270.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)C(=O)NC1=CC(=C(C=C1)OCC(CNC(C)(C)C)O)C(=O)C CH$IUPAC: InChI=1S/C20H33N3O4/c1-7-23(8-2)19(26)22-15-9-10-18(17(11-15)14(3)24)27-13-16(25)12-21-20(4,5)6/h9-11,16,21,25H,7-8,12-13H2,1-6H3,(H,22,26) CH$LINK: CAS 56980-93-9 CH$LINK: INCHIKEY JOATXPAWOHTVSZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091271.txt b/BAFG/MSBNK-BAFG-CSL2311091271.txt index d4e1bcfb2fc..7e1f8def550 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091271.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091271.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)C(=O)NC1=CC(=C(C=C1)OCC(CNC(C)(C)C)O)C(=O)C CH$IUPAC: InChI=1S/C20H33N3O4/c1-7-23(8-2)19(26)22-15-9-10-18(17(11-15)14(3)24)27-13-16(25)12-21-20(4,5)6/h9-11,16,21,25H,7-8,12-13H2,1-6H3,(H,22,26) CH$LINK: CAS 56980-93-9 CH$LINK: INCHIKEY JOATXPAWOHTVSZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091272.txt b/BAFG/MSBNK-BAFG-CSL2311091272.txt index cf858c897cc..fb551644465 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091272.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091272.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)C(=O)NC1=CC(=C(C=C1)OCC(CNC(C)(C)C)O)C(=O)C CH$IUPAC: InChI=1S/C20H33N3O4/c1-7-23(8-2)19(26)22-15-9-10-18(17(11-15)14(3)24)27-13-16(25)12-21-20(4,5)6/h9-11,16,21,25H,7-8,12-13H2,1-6H3,(H,22,26) CH$LINK: CAS 56980-93-9 CH$LINK: INCHIKEY JOATXPAWOHTVSZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091273.txt b/BAFG/MSBNK-BAFG-CSL2311091273.txt index 06da470b4d4..1e5f46b9aa5 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091273.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091273.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)C(=O)NC1=CC(=C(C=C1)OCC(CNC(C)(C)C)O)C(=O)C CH$IUPAC: InChI=1S/C20H33N3O4/c1-7-23(8-2)19(26)22-15-9-10-18(17(11-15)14(3)24)27-13-16(25)12-21-20(4,5)6/h9-11,16,21,25H,7-8,12-13H2,1-6H3,(H,22,26) CH$LINK: CAS 56980-93-9 CH$LINK: INCHIKEY JOATXPAWOHTVSZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091274.txt b/BAFG/MSBNK-BAFG-CSL2311091274.txt index f230102461c..2aa79c72572 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091274.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091274.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)C(=O)NC1=CC(=C(C=C1)OCC(CNC(C)(C)C)O)C(=O)C CH$IUPAC: InChI=1S/C20H33N3O4/c1-7-23(8-2)19(26)22-15-9-10-18(17(11-15)14(3)24)27-13-16(25)12-21-20(4,5)6/h9-11,16,21,25H,7-8,12-13H2,1-6H3,(H,22,26) CH$LINK: CAS 56980-93-9 CH$LINK: INCHIKEY JOATXPAWOHTVSZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091275.txt b/BAFG/MSBNK-BAFG-CSL2311091275.txt index 91e04aada49..103ef9fda26 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091275.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091275.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)C(=O)NC1=CC(=C(C=C1)OCC(CNC(C)(C)C)O)C(=O)C CH$IUPAC: InChI=1S/C20H33N3O4/c1-7-23(8-2)19(26)22-15-9-10-18(17(11-15)14(3)24)27-13-16(25)12-21-20(4,5)6/h9-11,16,21,25H,7-8,12-13H2,1-6H3,(H,22,26) CH$LINK: CAS 56980-93-9 CH$LINK: INCHIKEY JOATXPAWOHTVSZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091276.txt b/BAFG/MSBNK-BAFG-CSL2311091276.txt index af97c70672f..b9ec53e2273 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091276.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091276.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)C(=O)NC1=CC(=C(C=C1)OCC(CNC(C)(C)C)O)C(=O)C CH$IUPAC: InChI=1S/C20H33N3O4/c1-7-23(8-2)19(26)22-15-9-10-18(17(11-15)14(3)24)27-13-16(25)12-21-20(4,5)6/h9-11,16,21,25H,7-8,12-13H2,1-6H3,(H,22,26) CH$LINK: CAS 56980-93-9 CH$LINK: INCHIKEY JOATXPAWOHTVSZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091277.txt b/BAFG/MSBNK-BAFG-CSL2311091277.txt index d5a4879cd08..558eb12288e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091277.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091277.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)C(=O)NC1=CC(=C(C=C1)OCC(CNC(C)(C)C)O)C(=O)C CH$IUPAC: InChI=1S/C20H33N3O4/c1-7-23(8-2)19(26)22-15-9-10-18(17(11-15)14(3)24)27-13-16(25)12-21-20(4,5)6/h9-11,16,21,25H,7-8,12-13H2,1-6H3,(H,22,26) CH$LINK: CAS 56980-93-9 CH$LINK: INCHIKEY JOATXPAWOHTVSZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091278.txt b/BAFG/MSBNK-BAFG-CSL2311091278.txt index ef433314c57..7895ce07a1b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091278.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091278.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1cc(cc(c1OC)OC)Cc2c(nc(nc2O)N)N CH$IUPAC: InChI=1S/C14H18N4O4/c1-20-9-5-7(6-10(21-2)11(9)22-3)4-8-12(15)17-14(16)18-13(8)19/h5-6H,4H2,1-3H3,(H5,15,16,17,18,19) CH$LINK: CAS 112678-48-5 CH$LINK: INCHIKEY FYJKTYLNKCUCLP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000138; Organic compounds; Benzenoids; Phenol ethers; Anisoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091279.txt b/BAFG/MSBNK-BAFG-CSL2311091279.txt index c5027bed06f..70bd5dfe030 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091279.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091279.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1cc(cc(c1OC)OC)Cc2c(nc(nc2O)N)N CH$IUPAC: InChI=1S/C14H18N4O4/c1-20-9-5-7(6-10(21-2)11(9)22-3)4-8-12(15)17-14(16)18-13(8)19/h5-6H,4H2,1-3H3,(H5,15,16,17,18,19) CH$LINK: CAS 112678-48-5 CH$LINK: INCHIKEY FYJKTYLNKCUCLP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000138; Organic compounds; Benzenoids; Phenol ethers; Anisoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109128.txt b/BAFG/MSBNK-BAFG-CSL231109128.txt index 64cf0904de4..e0935b78b24 100644 --- a/BAFG/MSBNK-BAFG-CSL231109128.txt +++ b/BAFG/MSBNK-BAFG-CSL231109128.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCC(C(=O)c1ccc(c(c1)OC)OC)[N+](C)(C)C CH$IUPAC: InChI=1S/C23H40NO3/c1-7-8-9-10-11-12-13-14-15-20(24(2,3)4)23(25)19-16-17-21(26-5)22(18-19)27-6/h16-18,20H,7-15H2,1-6H3/q+1 CH$LINK: CAS 63829-08-3 CH$LINK: INCHIKEY WSBIWGAVHRAABE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091280.txt b/BAFG/MSBNK-BAFG-CSL2311091280.txt index 5433e9f07d7..68d1d5882c4 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091280.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091280.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1cc(cc(c1OC)OC)Cc2c(nc(nc2O)N)N CH$IUPAC: InChI=1S/C14H18N4O4/c1-20-9-5-7(6-10(21-2)11(9)22-3)4-8-12(15)17-14(16)18-13(8)19/h5-6H,4H2,1-3H3,(H5,15,16,17,18,19) CH$LINK: CAS 112678-48-5 CH$LINK: INCHIKEY FYJKTYLNKCUCLP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000138; Organic compounds; Benzenoids; Phenol ethers; Anisoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091281.txt b/BAFG/MSBNK-BAFG-CSL2311091281.txt index 593e423e866..1fe55a79cbc 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091281.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091281.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1cc(cc(c1OC)OC)Cc2c(nc(nc2O)N)N CH$IUPAC: InChI=1S/C14H18N4O4/c1-20-9-5-7(6-10(21-2)11(9)22-3)4-8-12(15)17-14(16)18-13(8)19/h5-6H,4H2,1-3H3,(H5,15,16,17,18,19) CH$LINK: CAS 112678-48-5 CH$LINK: INCHIKEY FYJKTYLNKCUCLP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000138; Organic compounds; Benzenoids; Phenol ethers; Anisoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091282.txt b/BAFG/MSBNK-BAFG-CSL2311091282.txt index 969f44c3add..9520ae447b0 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091282.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091282.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1cc(cc(c1OC)OC)Cc2c(nc(nc2O)N)N CH$IUPAC: InChI=1S/C14H18N4O4/c1-20-9-5-7(6-10(21-2)11(9)22-3)4-8-12(15)17-14(16)18-13(8)19/h5-6H,4H2,1-3H3,(H5,15,16,17,18,19) CH$LINK: CAS 112678-48-5 CH$LINK: INCHIKEY FYJKTYLNKCUCLP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000138; Organic compounds; Benzenoids; Phenol ethers; Anisoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091283.txt b/BAFG/MSBNK-BAFG-CSL2311091283.txt index 1a627ed6d8d..b6da0fdbcbf 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091283.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091283.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1cc(cc(c1OC)OC)Cc2c(nc(nc2O)N)N CH$IUPAC: InChI=1S/C14H18N4O4/c1-20-9-5-7(6-10(21-2)11(9)22-3)4-8-12(15)17-14(16)18-13(8)19/h5-6H,4H2,1-3H3,(H5,15,16,17,18,19) CH$LINK: CAS 112678-48-5 CH$LINK: INCHIKEY FYJKTYLNKCUCLP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000138; Organic compounds; Benzenoids; Phenol ethers; Anisoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091284.txt b/BAFG/MSBNK-BAFG-CSL2311091284.txt index 3103b6a7983..d5ac78f018c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091284.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091284.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1cc(cc(c1OC)OC)Cc2c(nc(nc2O)N)N CH$IUPAC: InChI=1S/C14H18N4O4/c1-20-9-5-7(6-10(21-2)11(9)22-3)4-8-12(15)17-14(16)18-13(8)19/h5-6H,4H2,1-3H3,(H5,15,16,17,18,19) CH$LINK: CAS 112678-48-5 CH$LINK: INCHIKEY FYJKTYLNKCUCLP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000138; Organic compounds; Benzenoids; Phenol ethers; Anisoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091285.txt b/BAFG/MSBNK-BAFG-CSL2311091285.txt index c38ead8a5c0..b72ec404bb9 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091285.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091285.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1cc(cc(c1OC)OC)Cc2c(nc(nc2O)N)N CH$IUPAC: InChI=1S/C14H18N4O4/c1-20-9-5-7(6-10(21-2)11(9)22-3)4-8-12(15)17-14(16)18-13(8)19/h5-6H,4H2,1-3H3,(H5,15,16,17,18,19) CH$LINK: CAS 112678-48-5 CH$LINK: INCHIKEY FYJKTYLNKCUCLP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000138; Organic compounds; Benzenoids; Phenol ethers; Anisoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091286.txt b/BAFG/MSBNK-BAFG-CSL2311091286.txt index 0528a810cd2..afa384f825a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091286.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091286.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1cc(cc(c1OC)OC)Cc2c(nc(nc2O)N)N CH$IUPAC: InChI=1S/C14H18N4O4/c1-20-9-5-7(6-10(21-2)11(9)22-3)4-8-12(15)17-14(16)18-13(8)19/h5-6H,4H2,1-3H3,(H5,15,16,17,18,19) CH$LINK: CAS 112678-48-5 CH$LINK: INCHIKEY FYJKTYLNKCUCLP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000138; Organic compounds; Benzenoids; Phenol ethers; Anisoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091287.txt b/BAFG/MSBNK-BAFG-CSL2311091287.txt index bac7ca3ac3c..d8fda7e7a4b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091287.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091287.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1cc(cc(c1OC)OC)Cc2c(nc(nc2O)N)N CH$IUPAC: InChI=1S/C14H18N4O4/c1-20-9-5-7(6-10(21-2)11(9)22-3)4-8-12(15)17-14(16)18-13(8)19/h5-6H,4H2,1-3H3,(H5,15,16,17,18,19) CH$LINK: CAS 112678-48-5 CH$LINK: INCHIKEY FYJKTYLNKCUCLP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000138; Organic compounds; Benzenoids; Phenol ethers; Anisoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091288.txt b/BAFG/MSBNK-BAFG-CSL2311091288.txt index 862a932f37e..6bc004b7edb 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091288.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091288.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1cc(cc(c1OC)OC)Cc2c(nc(nc2O)N)N CH$IUPAC: InChI=1S/C14H18N4O4/c1-20-9-5-7(6-10(21-2)11(9)22-3)4-8-12(15)17-14(16)18-13(8)19/h5-6H,4H2,1-3H3,(H5,15,16,17,18,19) CH$LINK: CAS 112678-48-5 CH$LINK: INCHIKEY FYJKTYLNKCUCLP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000138; Organic compounds; Benzenoids; Phenol ethers; Anisoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091289.txt b/BAFG/MSBNK-BAFG-CSL2311091289.txt index 34f29aaef89..93a26d0f8ec 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091289.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091289.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1cc(cc(c1OC)OC)Cc2c(nc(nc2O)N)N CH$IUPAC: InChI=1S/C14H18N4O4/c1-20-9-5-7(6-10(21-2)11(9)22-3)4-8-12(15)17-14(16)18-13(8)19/h5-6H,4H2,1-3H3,(H5,15,16,17,18,19) CH$LINK: CAS 112678-48-5 CH$LINK: INCHIKEY FYJKTYLNKCUCLP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000138; Organic compounds; Benzenoids; Phenol ethers; Anisoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109129.txt b/BAFG/MSBNK-BAFG-CSL231109129.txt index 5cbaadedabf..c99b3cb574b 100644 --- a/BAFG/MSBNK-BAFG-CSL231109129.txt +++ b/BAFG/MSBNK-BAFG-CSL231109129.txt @@ -15,6 +15,7 @@ CH$SMILES: C[N+](C)(C)Cc1ccccc1 CH$IUPAC: InChI=1S/C10H16N/c1-11(2,3)9-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3/q+1 CH$LINK: CAS 14800-24-9 CH$LINK: INCHIKEY YOUGRGFIHBUKRS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091290.txt b/BAFG/MSBNK-BAFG-CSL2311091290.txt index fd43ce77d1c..27b68d07734 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091290.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091290.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1cc(cc(c1OC)OC)Cc2c(nc(nc2O)N)N CH$IUPAC: InChI=1S/C14H18N4O4/c1-20-9-5-7(6-10(21-2)11(9)22-3)4-8-12(15)17-14(16)18-13(8)19/h5-6H,4H2,1-3H3,(H5,15,16,17,18,19) CH$LINK: CAS 112678-48-5 CH$LINK: INCHIKEY FYJKTYLNKCUCLP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000138; Organic compounds; Benzenoids; Phenol ethers; Anisoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091291.txt b/BAFG/MSBNK-BAFG-CSL2311091291.txt index 6af7ce09703..7cefd6fb0e2 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091291.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091291.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1cc(cc(c1OC)OC)Cc2c(nc(nc2O)N)N CH$IUPAC: InChI=1S/C14H18N4O4/c1-20-9-5-7(6-10(21-2)11(9)22-3)4-8-12(15)17-14(16)18-13(8)19/h5-6H,4H2,1-3H3,(H5,15,16,17,18,19) CH$LINK: CAS 112678-48-5 CH$LINK: INCHIKEY FYJKTYLNKCUCLP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000138; Organic compounds; Benzenoids; Phenol ethers; Anisoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091292.txt b/BAFG/MSBNK-BAFG-CSL2311091292.txt index a057ac91d7c..994a8b3966e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091292.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091292.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1cc(cc(c1OC)OC)Cc2c(nc(nc2O)N)N CH$IUPAC: InChI=1S/C14H18N4O4/c1-20-9-5-7(6-10(21-2)11(9)22-3)4-8-12(15)17-14(16)18-13(8)19/h5-6H,4H2,1-3H3,(H5,15,16,17,18,19) CH$LINK: CAS 112678-48-5 CH$LINK: INCHIKEY FYJKTYLNKCUCLP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000138; Organic compounds; Benzenoids; Phenol ethers; Anisoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091293.txt b/BAFG/MSBNK-BAFG-CSL2311091293.txt index 0e4404fa7b2..eba46df5875 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091293.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091293.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1cc(cc(c1OC)OC)Cc2c(nc(nc2O)N)N CH$IUPAC: InChI=1S/C14H18N4O4/c1-20-9-5-7(6-10(21-2)11(9)22-3)4-8-12(15)17-14(16)18-13(8)19/h5-6H,4H2,1-3H3,(H5,15,16,17,18,19) CH$LINK: CAS 112678-48-5 CH$LINK: INCHIKEY FYJKTYLNKCUCLP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000138; Organic compounds; Benzenoids; Phenol ethers; Anisoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091294.txt b/BAFG/MSBNK-BAFG-CSL2311091294.txt index 95de334baf7..683f7ab37e9 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091294.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091294.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I CH$IUPAC: InChI=1S/C19H26I3N3O9/c1-8(29)25(4-11(32)7-28)17-15(21)12(18(33)23-2-9(30)5-26)14(20)13(16(17)22)19(34)24-3-10(31)6-27/h9-11,26-28,30-32H,2-7H2,1H3,(H,23,33)(H,24,34) CH$LINK: CAS 66108-95-0 CH$LINK: INCHIKEY NTHXOOBQLCIOLC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091295.txt b/BAFG/MSBNK-BAFG-CSL2311091295.txt index 70c4252156a..980c655b020 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091295.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091295.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I CH$IUPAC: InChI=1S/C19H26I3N3O9/c1-8(29)25(4-11(32)7-28)17-15(21)12(18(33)23-2-9(30)5-26)14(20)13(16(17)22)19(34)24-3-10(31)6-27/h9-11,26-28,30-32H,2-7H2,1H3,(H,23,33)(H,24,34) CH$LINK: CAS 66108-95-0 CH$LINK: INCHIKEY NTHXOOBQLCIOLC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091296.txt b/BAFG/MSBNK-BAFG-CSL2311091296.txt index ce865dd0630..58be599449f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091296.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091296.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I CH$IUPAC: InChI=1S/C19H26I3N3O9/c1-8(29)25(4-11(32)7-28)17-15(21)12(18(33)23-2-9(30)5-26)14(20)13(16(17)22)19(34)24-3-10(31)6-27/h9-11,26-28,30-32H,2-7H2,1H3,(H,23,33)(H,24,34) CH$LINK: CAS 66108-95-0 CH$LINK: INCHIKEY NTHXOOBQLCIOLC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091297.txt b/BAFG/MSBNK-BAFG-CSL2311091297.txt index 6991bedb8e6..db175db2e74 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091297.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091297.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I CH$IUPAC: InChI=1S/C19H26I3N3O9/c1-8(29)25(4-11(32)7-28)17-15(21)12(18(33)23-2-9(30)5-26)14(20)13(16(17)22)19(34)24-3-10(31)6-27/h9-11,26-28,30-32H,2-7H2,1H3,(H,23,33)(H,24,34) CH$LINK: CAS 66108-95-0 CH$LINK: INCHIKEY NTHXOOBQLCIOLC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091298.txt b/BAFG/MSBNK-BAFG-CSL2311091298.txt index 57962f3cc3e..e4144617251 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091298.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091298.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I CH$IUPAC: InChI=1S/C19H26I3N3O9/c1-8(29)25(4-11(32)7-28)17-15(21)12(18(33)23-2-9(30)5-26)14(20)13(16(17)22)19(34)24-3-10(31)6-27/h9-11,26-28,30-32H,2-7H2,1H3,(H,23,33)(H,24,34) CH$LINK: CAS 66108-95-0 CH$LINK: INCHIKEY NTHXOOBQLCIOLC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091299.txt b/BAFG/MSBNK-BAFG-CSL2311091299.txt index c4d5dd123b4..2d33c5fdd8e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091299.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091299.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I CH$IUPAC: InChI=1S/C19H26I3N3O9/c1-8(29)25(4-11(32)7-28)17-15(21)12(18(33)23-2-9(30)5-26)14(20)13(16(17)22)19(34)24-3-10(31)6-27/h9-11,26-28,30-32H,2-7H2,1H3,(H,23,33)(H,24,34) CH$LINK: CAS 66108-95-0 CH$LINK: INCHIKEY NTHXOOBQLCIOLC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23110913.txt b/BAFG/MSBNK-BAFG-CSL23110913.txt index a32c201358c..3ebb2cbfe35 100644 --- a/BAFG/MSBNK-BAFG-CSL23110913.txt +++ b/BAFG/MSBNK-BAFG-CSL23110913.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCC[N+](C)(C)CCNC(=O)CCCCCCCCCCC CH$IUPAC: InChI=1S/C30H62N2O/c1-5-7-9-11-13-15-16-17-19-21-23-25-28-32(3,4)29-27-31-30(33)26-24-22-20-18-14-12-10-8-6-2/h5-29H2,1-4H3/p+1 CH$LINK: CAS 114622-57-0 CH$LINK: INCHIKEY FFBIRENCNBBTSF-UHFFFAOYSA-O +CH$LINK: ChemOnt CHEMONTID:0000331; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty amides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109130.txt b/BAFG/MSBNK-BAFG-CSL231109130.txt index f7f8d638979..48f0a4c5a56 100644 --- a/BAFG/MSBNK-BAFG-CSL231109130.txt +++ b/BAFG/MSBNK-BAFG-CSL231109130.txt @@ -15,6 +15,7 @@ CH$SMILES: C[N+](C)(C)Cc1ccccc1 CH$IUPAC: InChI=1S/C10H16N/c1-11(2,3)9-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3/q+1 CH$LINK: CAS 14800-24-9 CH$LINK: INCHIKEY YOUGRGFIHBUKRS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091300.txt b/BAFG/MSBNK-BAFG-CSL2311091300.txt index 1a906f57471..a55c20deaca 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091300.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091300.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I CH$IUPAC: InChI=1S/C19H26I3N3O9/c1-8(29)25(4-11(32)7-28)17-15(21)12(18(33)23-2-9(30)5-26)14(20)13(16(17)22)19(34)24-3-10(31)6-27/h9-11,26-28,30-32H,2-7H2,1H3,(H,23,33)(H,24,34) CH$LINK: CAS 66108-95-0 CH$LINK: INCHIKEY NTHXOOBQLCIOLC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091301.txt b/BAFG/MSBNK-BAFG-CSL2311091301.txt index 2d7882f36ae..3c7f4972261 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091301.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091301.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I CH$IUPAC: InChI=1S/C19H26I3N3O9/c1-8(29)25(4-11(32)7-28)17-15(21)12(18(33)23-2-9(30)5-26)14(20)13(16(17)22)19(34)24-3-10(31)6-27/h9-11,26-28,30-32H,2-7H2,1H3,(H,23,33)(H,24,34) CH$LINK: CAS 66108-95-0 CH$LINK: INCHIKEY NTHXOOBQLCIOLC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091302.txt b/BAFG/MSBNK-BAFG-CSL2311091302.txt index facebdafeac..c5d64b40941 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091302.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091302.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I CH$IUPAC: InChI=1S/C19H26I3N3O9/c1-8(29)25(4-11(32)7-28)17-15(21)12(18(33)23-2-9(30)5-26)14(20)13(16(17)22)19(34)24-3-10(31)6-27/h9-11,26-28,30-32H,2-7H2,1H3,(H,23,33)(H,24,34) CH$LINK: CAS 66108-95-0 CH$LINK: INCHIKEY NTHXOOBQLCIOLC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091303.txt b/BAFG/MSBNK-BAFG-CSL2311091303.txt index 6f4f96ee98e..1c562b158ee 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091303.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091303.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I CH$IUPAC: InChI=1S/C19H26I3N3O9/c1-8(29)25(4-11(32)7-28)17-15(21)12(18(33)23-2-9(30)5-26)14(20)13(16(17)22)19(34)24-3-10(31)6-27/h9-11,26-28,30-32H,2-7H2,1H3,(H,23,33)(H,24,34) CH$LINK: CAS 66108-95-0 CH$LINK: INCHIKEY NTHXOOBQLCIOLC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091304.txt b/BAFG/MSBNK-BAFG-CSL2311091304.txt index 10d7abb39a4..294a735c48a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091304.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091304.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I CH$IUPAC: InChI=1S/C19H26I3N3O9/c1-8(29)25(4-11(32)7-28)17-15(21)12(18(33)23-2-9(30)5-26)14(20)13(16(17)22)19(34)24-3-10(31)6-27/h9-11,26-28,30-32H,2-7H2,1H3,(H,23,33)(H,24,34) CH$LINK: CAS 66108-95-0 CH$LINK: INCHIKEY NTHXOOBQLCIOLC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091305.txt b/BAFG/MSBNK-BAFG-CSL2311091305.txt index f9c9e0cce5e..1375d931367 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091305.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091305.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I CH$IUPAC: InChI=1S/C19H26I3N3O9/c1-8(29)25(4-11(32)7-28)17-15(21)12(18(33)23-2-9(30)5-26)14(20)13(16(17)22)19(34)24-3-10(31)6-27/h9-11,26-28,30-32H,2-7H2,1H3,(H,23,33)(H,24,34) CH$LINK: CAS 66108-95-0 CH$LINK: INCHIKEY NTHXOOBQLCIOLC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091306.txt b/BAFG/MSBNK-BAFG-CSL2311091306.txt index 4abdc2a42bd..292a5c967f0 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091306.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091306.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I CH$IUPAC: InChI=1S/C19H26I3N3O9/c1-8(29)25(4-11(32)7-28)17-15(21)12(18(33)23-2-9(30)5-26)14(20)13(16(17)22)19(34)24-3-10(31)6-27/h9-11,26-28,30-32H,2-7H2,1H3,(H,23,33)(H,24,34) CH$LINK: CAS 66108-95-0 CH$LINK: INCHIKEY NTHXOOBQLCIOLC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091307.txt b/BAFG/MSBNK-BAFG-CSL2311091307.txt index f47b2c67956..d5bf4c215bc 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091307.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091307.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I CH$IUPAC: InChI=1S/C19H26I3N3O9/c1-8(29)25(4-11(32)7-28)17-15(21)12(18(33)23-2-9(30)5-26)14(20)13(16(17)22)19(34)24-3-10(31)6-27/h9-11,26-28,30-32H,2-7H2,1H3,(H,23,33)(H,24,34) CH$LINK: CAS 66108-95-0 CH$LINK: INCHIKEY NTHXOOBQLCIOLC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091308.txt b/BAFG/MSBNK-BAFG-CSL2311091308.txt index c63693164f8..f3df9d963e9 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091308.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091308.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I CH$IUPAC: InChI=1S/C19H26I3N3O9/c1-8(29)25(4-11(32)7-28)17-15(21)12(18(33)23-2-9(30)5-26)14(20)13(16(17)22)19(34)24-3-10(31)6-27/h9-11,26-28,30-32H,2-7H2,1H3,(H,23,33)(H,24,34) CH$LINK: CAS 66108-95-0 CH$LINK: INCHIKEY NTHXOOBQLCIOLC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091309.txt b/BAFG/MSBNK-BAFG-CSL2311091309.txt index f1639a94074..a51c1f1d6b9 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091309.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091309.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I CH$IUPAC: InChI=1S/C19H26I3N3O9/c1-8(29)25(4-11(32)7-28)17-15(21)12(18(33)23-2-9(30)5-26)14(20)13(16(17)22)19(34)24-3-10(31)6-27/h9-11,26-28,30-32H,2-7H2,1H3,(H,23,33)(H,24,34) CH$LINK: CAS 66108-95-0 CH$LINK: INCHIKEY NTHXOOBQLCIOLC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109131.txt b/BAFG/MSBNK-BAFG-CSL231109131.txt index a40220d421f..a73d86a16a1 100644 --- a/BAFG/MSBNK-BAFG-CSL231109131.txt +++ b/BAFG/MSBNK-BAFG-CSL231109131.txt @@ -15,6 +15,7 @@ CH$SMILES: C[N+](C)(C)Cc1ccccc1 CH$IUPAC: InChI=1S/C10H16N/c1-11(2,3)9-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3/q+1 CH$LINK: CAS 14800-24-9 CH$LINK: INCHIKEY YOUGRGFIHBUKRS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091310.txt b/BAFG/MSBNK-BAFG-CSL2311091310.txt index 77ab4cc1e09..d46b6e9379a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091310.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091310.txt @@ -15,6 +15,7 @@ CH$SMILES: OS(=O)(C(F)(C(F)(C(F)(C(F)(F)F)F)F)F)=O CH$IUPAC: InChI=1S/C4HF9O3S/c5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h(H,14,15,16) CH$LINK: CAS 375-73-5 CH$LINK: INCHIKEY JGTNAGYHADQMCM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001027; Organic compounds; Organohalogen compounds; Alkyl halides; Alkyl fluorides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091311.txt b/BAFG/MSBNK-BAFG-CSL2311091311.txt index ac62ddb1446..91d5ed4e2db 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091311.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091311.txt @@ -15,6 +15,7 @@ CH$SMILES: OS(=O)(C(F)(C(F)(C(F)(C(F)(F)F)F)F)F)=O CH$IUPAC: InChI=1S/C4HF9O3S/c5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h(H,14,15,16) CH$LINK: CAS 375-73-5 CH$LINK: INCHIKEY JGTNAGYHADQMCM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001027; Organic compounds; Organohalogen compounds; Alkyl halides; Alkyl fluorides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091312.txt b/BAFG/MSBNK-BAFG-CSL2311091312.txt index 7e2e5cfba8e..08fad8e6d63 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091312.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091312.txt @@ -15,6 +15,7 @@ CH$SMILES: OS(=O)(C(F)(C(F)(C(F)(C(F)(F)F)F)F)F)=O CH$IUPAC: InChI=1S/C4HF9O3S/c5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h(H,14,15,16) CH$LINK: CAS 375-73-5 CH$LINK: INCHIKEY JGTNAGYHADQMCM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001027; Organic compounds; Organohalogen compounds; Alkyl halides; Alkyl fluorides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091313.txt b/BAFG/MSBNK-BAFG-CSL2311091313.txt index 9f7c958ac17..6ecf9cc0b72 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091313.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091313.txt @@ -15,6 +15,7 @@ CH$SMILES: OS(=O)(C(F)(C(F)(C(F)(C(F)(F)F)F)F)F)=O CH$IUPAC: InChI=1S/C4HF9O3S/c5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h(H,14,15,16) CH$LINK: CAS 375-73-5 CH$LINK: INCHIKEY JGTNAGYHADQMCM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001027; Organic compounds; Organohalogen compounds; Alkyl halides; Alkyl fluorides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091314.txt b/BAFG/MSBNK-BAFG-CSL2311091314.txt index 33f24603494..bdc7e58e6df 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091314.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091314.txt @@ -15,6 +15,7 @@ CH$SMILES: OS(=O)(C(F)(C(F)(C(F)(C(F)(F)F)F)F)F)=O CH$IUPAC: InChI=1S/C4HF9O3S/c5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h(H,14,15,16) CH$LINK: CAS 375-73-5 CH$LINK: INCHIKEY JGTNAGYHADQMCM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001027; Organic compounds; Organohalogen compounds; Alkyl halides; Alkyl fluorides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091315.txt b/BAFG/MSBNK-BAFG-CSL2311091315.txt index e689ac833a9..c389db96248 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091315.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091315.txt @@ -15,6 +15,7 @@ CH$SMILES: OS(=O)(C(F)(C(F)(C(F)(C(F)(F)F)F)F)F)=O CH$IUPAC: InChI=1S/C4HF9O3S/c5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h(H,14,15,16) CH$LINK: CAS 375-73-5 CH$LINK: INCHIKEY JGTNAGYHADQMCM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001027; Organic compounds; Organohalogen compounds; Alkyl halides; Alkyl fluorides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091316.txt b/BAFG/MSBNK-BAFG-CSL2311091316.txt index 662d2d540cb..c74ebbe42cd 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091316.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091316.txt @@ -15,6 +15,7 @@ CH$SMILES: OS(=O)(C(F)(C(F)(C(F)(C(F)(F)F)F)F)F)=O CH$IUPAC: InChI=1S/C4HF9O3S/c5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h(H,14,15,16) CH$LINK: CAS 375-73-5 CH$LINK: INCHIKEY JGTNAGYHADQMCM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001027; Organic compounds; Organohalogen compounds; Alkyl halides; Alkyl fluorides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091317.txt b/BAFG/MSBNK-BAFG-CSL2311091317.txt index 400cba1409b..4b921517609 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091317.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091317.txt @@ -15,6 +15,7 @@ CH$SMILES: OS(=O)(C(F)(C(F)(C(F)(C(F)(F)F)F)F)F)=O CH$IUPAC: InChI=1S/C4HF9O3S/c5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h(H,14,15,16) CH$LINK: CAS 375-73-5 CH$LINK: INCHIKEY JGTNAGYHADQMCM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001027; Organic compounds; Organohalogen compounds; Alkyl halides; Alkyl fluorides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091318.txt b/BAFG/MSBNK-BAFG-CSL2311091318.txt index b47df283dab..2709d45f4d8 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091318.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091318.txt @@ -15,6 +15,7 @@ CH$SMILES: OS(=O)(C(F)(C(F)(C(F)(C(F)(F)F)F)F)F)=O CH$IUPAC: InChI=1S/C4HF9O3S/c5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h(H,14,15,16) CH$LINK: CAS 375-73-5 CH$LINK: INCHIKEY JGTNAGYHADQMCM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001027; Organic compounds; Organohalogen compounds; Alkyl halides; Alkyl fluorides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091319.txt b/BAFG/MSBNK-BAFG-CSL2311091319.txt index 9e6d4abfff3..c6f8f16f8bf 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091319.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091319.txt @@ -15,6 +15,7 @@ CH$SMILES: OS(=O)(C(F)(C(F)(C(F)(C(F)(F)F)F)F)F)=O CH$IUPAC: InChI=1S/C4HF9O3S/c5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h(H,14,15,16) CH$LINK: CAS 375-73-5 CH$LINK: INCHIKEY JGTNAGYHADQMCM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001027; Organic compounds; Organohalogen compounds; Alkyl halides; Alkyl fluorides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109132.txt b/BAFG/MSBNK-BAFG-CSL231109132.txt index 1d44335798e..4135fcd9450 100644 --- a/BAFG/MSBNK-BAFG-CSL231109132.txt +++ b/BAFG/MSBNK-BAFG-CSL231109132.txt @@ -15,6 +15,7 @@ CH$SMILES: C[N+](C)(C)Cc1ccccc1 CH$IUPAC: InChI=1S/C10H16N/c1-11(2,3)9-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3/q+1 CH$LINK: CAS 14800-24-9 CH$LINK: INCHIKEY YOUGRGFIHBUKRS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091320.txt b/BAFG/MSBNK-BAFG-CSL2311091320.txt index 67feafe0717..f22de96d1b9 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091320.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091320.txt @@ -15,6 +15,7 @@ CH$SMILES: OS(=O)(C(F)(C(F)(C(F)(C(F)(F)F)F)F)F)=O CH$IUPAC: InChI=1S/C4HF9O3S/c5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h(H,14,15,16) CH$LINK: CAS 375-73-5 CH$LINK: INCHIKEY JGTNAGYHADQMCM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001027; Organic compounds; Organohalogen compounds; Alkyl halides; Alkyl fluorides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091321.txt b/BAFG/MSBNK-BAFG-CSL2311091321.txt index fe339e6da54..2c770b63351 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091321.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091321.txt @@ -15,6 +15,7 @@ CH$SMILES: OS(=O)(C(F)(C(F)(C(F)(C(F)(F)F)F)F)F)=O CH$IUPAC: InChI=1S/C4HF9O3S/c5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h(H,14,15,16) CH$LINK: CAS 375-73-5 CH$LINK: INCHIKEY JGTNAGYHADQMCM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001027; Organic compounds; Organohalogen compounds; Alkyl halides; Alkyl fluorides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091322.txt b/BAFG/MSBNK-BAFG-CSL2311091322.txt index cdfb712f734..fa0d851fd8e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091322.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091322.txt @@ -15,6 +15,7 @@ CH$SMILES: OS(=O)(C(F)(C(F)(C(F)(C(F)(F)F)F)F)F)=O CH$IUPAC: InChI=1S/C4HF9O3S/c5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h(H,14,15,16) CH$LINK: CAS 375-73-5 CH$LINK: INCHIKEY JGTNAGYHADQMCM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001027; Organic compounds; Organohalogen compounds; Alkyl halides; Alkyl fluorides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091323.txt b/BAFG/MSBNK-BAFG-CSL2311091323.txt index 5d82e37f843..66d1abfd514 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091323.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091323.txt @@ -15,6 +15,7 @@ CH$SMILES: OS(=O)(C(F)(C(F)(C(F)(C(F)(F)F)F)F)F)=O CH$IUPAC: InChI=1S/C4HF9O3S/c5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h(H,14,15,16) CH$LINK: CAS 375-73-5 CH$LINK: INCHIKEY JGTNAGYHADQMCM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001027; Organic compounds; Organohalogen compounds; Alkyl halides; Alkyl fluorides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091324.txt b/BAFG/MSBNK-BAFG-CSL2311091324.txt index 51da5ec40b6..d278392ff83 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091324.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091324.txt @@ -15,6 +15,7 @@ CH$SMILES: OS(=O)(C(F)(C(F)(C(F)(C(F)(F)F)F)F)F)=O CH$IUPAC: InChI=1S/C4HF9O3S/c5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h(H,14,15,16) CH$LINK: CAS 375-73-5 CH$LINK: INCHIKEY JGTNAGYHADQMCM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001027; Organic compounds; Organohalogen compounds; Alkyl halides; Alkyl fluorides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091325.txt b/BAFG/MSBNK-BAFG-CSL2311091325.txt index f89c9ae91ac..36c0f170a2d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091325.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091325.txt @@ -15,6 +15,7 @@ CH$SMILES: OS(=O)(C(F)(C(F)(C(F)(C(F)(F)F)F)F)F)=O CH$IUPAC: InChI=1S/C4HF9O3S/c5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h(H,14,15,16) CH$LINK: CAS 375-73-5 CH$LINK: INCHIKEY JGTNAGYHADQMCM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001027; Organic compounds; Organohalogen compounds; Alkyl halides; Alkyl fluorides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091326.txt b/BAFG/MSBNK-BAFG-CSL2311091326.txt index 2fc056f8f29..b1f6adfe5d9 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091326.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091326.txt @@ -15,6 +15,7 @@ CH$SMILES: Cn1cnc(c1Sc2ncnc3nc[nH]c23)[N+]([O-])=O CH$IUPAC: InChI=1S/C9H7N7O2S/c1-15-4-14-7(16(17)18)9(15)19-8-5-6(11-2-10-5)12-3-13-8/h2-4H,1H3,(H,10,11,12,13) CH$LINK: CAS 446-86-6 CH$LINK: INCHIKEY LMEKQMALGUDUQG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004631; Organic compounds; Organosulfur compounds; Thioethers; Aryl thioethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091327.txt b/BAFG/MSBNK-BAFG-CSL2311091327.txt index f9ae38c0b89..8da63760cd9 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091327.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091327.txt @@ -15,6 +15,7 @@ CH$SMILES: Cn1cnc(c1Sc2ncnc3nc[nH]c23)[N+]([O-])=O CH$IUPAC: InChI=1S/C9H7N7O2S/c1-15-4-14-7(16(17)18)9(15)19-8-5-6(11-2-10-5)12-3-13-8/h2-4H,1H3,(H,10,11,12,13) CH$LINK: CAS 446-86-6 CH$LINK: INCHIKEY LMEKQMALGUDUQG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004631; Organic compounds; Organosulfur compounds; Thioethers; Aryl thioethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091328.txt b/BAFG/MSBNK-BAFG-CSL2311091328.txt index 264b665a9a3..7f08608073d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091328.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091328.txt @@ -15,6 +15,7 @@ CH$SMILES: Cn1cnc(c1Sc2ncnc3nc[nH]c23)[N+]([O-])=O CH$IUPAC: InChI=1S/C9H7N7O2S/c1-15-4-14-7(16(17)18)9(15)19-8-5-6(11-2-10-5)12-3-13-8/h2-4H,1H3,(H,10,11,12,13) CH$LINK: CAS 446-86-6 CH$LINK: INCHIKEY LMEKQMALGUDUQG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004631; Organic compounds; Organosulfur compounds; Thioethers; Aryl thioethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091329.txt b/BAFG/MSBNK-BAFG-CSL2311091329.txt index 1b0a632067f..61d8f4795f6 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091329.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091329.txt @@ -15,6 +15,7 @@ CH$SMILES: Cn1cnc(c1Sc2ncnc3nc[nH]c23)[N+]([O-])=O CH$IUPAC: InChI=1S/C9H7N7O2S/c1-15-4-14-7(16(17)18)9(15)19-8-5-6(11-2-10-5)12-3-13-8/h2-4H,1H3,(H,10,11,12,13) CH$LINK: CAS 446-86-6 CH$LINK: INCHIKEY LMEKQMALGUDUQG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004631; Organic compounds; Organosulfur compounds; Thioethers; Aryl thioethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109133.txt b/BAFG/MSBNK-BAFG-CSL231109133.txt index 3538ddf5537..6dceadf2d1e 100644 --- a/BAFG/MSBNK-BAFG-CSL231109133.txt +++ b/BAFG/MSBNK-BAFG-CSL231109133.txt @@ -15,6 +15,7 @@ CH$SMILES: C[N+](C)(C)Cc1ccccc1 CH$IUPAC: InChI=1S/C10H16N/c1-11(2,3)9-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3/q+1 CH$LINK: CAS 14800-24-9 CH$LINK: INCHIKEY YOUGRGFIHBUKRS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091330.txt b/BAFG/MSBNK-BAFG-CSL2311091330.txt index b9c4648a04e..83ce731d65e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091330.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091330.txt @@ -15,6 +15,7 @@ CH$SMILES: Cn1cnc(c1Sc2ncnc3nc[nH]c23)[N+]([O-])=O CH$IUPAC: InChI=1S/C9H7N7O2S/c1-15-4-14-7(16(17)18)9(15)19-8-5-6(11-2-10-5)12-3-13-8/h2-4H,1H3,(H,10,11,12,13) CH$LINK: CAS 446-86-6 CH$LINK: INCHIKEY LMEKQMALGUDUQG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004631; Organic compounds; Organosulfur compounds; Thioethers; Aryl thioethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091331.txt b/BAFG/MSBNK-BAFG-CSL2311091331.txt index a1581b68d61..3213aa77312 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091331.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091331.txt @@ -15,6 +15,7 @@ CH$SMILES: Cn1cnc(c1Sc2ncnc3nc[nH]c23)[N+]([O-])=O CH$IUPAC: InChI=1S/C9H7N7O2S/c1-15-4-14-7(16(17)18)9(15)19-8-5-6(11-2-10-5)12-3-13-8/h2-4H,1H3,(H,10,11,12,13) CH$LINK: CAS 446-86-6 CH$LINK: INCHIKEY LMEKQMALGUDUQG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004631; Organic compounds; Organosulfur compounds; Thioethers; Aryl thioethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091332.txt b/BAFG/MSBNK-BAFG-CSL2311091332.txt index 5d10df78aaa..247bc22242d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091332.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091332.txt @@ -15,6 +15,7 @@ CH$SMILES: Cn1cnc(c1Sc2ncnc3nc[nH]c23)[N+]([O-])=O CH$IUPAC: InChI=1S/C9H7N7O2S/c1-15-4-14-7(16(17)18)9(15)19-8-5-6(11-2-10-5)12-3-13-8/h2-4H,1H3,(H,10,11,12,13) CH$LINK: CAS 446-86-6 CH$LINK: INCHIKEY LMEKQMALGUDUQG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004631; Organic compounds; Organosulfur compounds; Thioethers; Aryl thioethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091333.txt b/BAFG/MSBNK-BAFG-CSL2311091333.txt index 2db4f5de693..2020bcb2a2b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091333.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091333.txt @@ -15,6 +15,7 @@ CH$SMILES: Cn1cnc(c1Sc2ncnc3nc[nH]c23)[N+]([O-])=O CH$IUPAC: InChI=1S/C9H7N7O2S/c1-15-4-14-7(16(17)18)9(15)19-8-5-6(11-2-10-5)12-3-13-8/h2-4H,1H3,(H,10,11,12,13) CH$LINK: CAS 446-86-6 CH$LINK: INCHIKEY LMEKQMALGUDUQG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004631; Organic compounds; Organosulfur compounds; Thioethers; Aryl thioethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091334.txt b/BAFG/MSBNK-BAFG-CSL2311091334.txt index 7097a4c1561..9f722d24636 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091334.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091334.txt @@ -15,6 +15,7 @@ CH$SMILES: Cn1cnc(c1Sc2ncnc3nc[nH]c23)[N+]([O-])=O CH$IUPAC: InChI=1S/C9H7N7O2S/c1-15-4-14-7(16(17)18)9(15)19-8-5-6(11-2-10-5)12-3-13-8/h2-4H,1H3,(H,10,11,12,13) CH$LINK: CAS 446-86-6 CH$LINK: INCHIKEY LMEKQMALGUDUQG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004631; Organic compounds; Organosulfur compounds; Thioethers; Aryl thioethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091335.txt b/BAFG/MSBNK-BAFG-CSL2311091335.txt index 758db3550b1..fef00021bc7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091335.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091335.txt @@ -15,6 +15,7 @@ CH$SMILES: Cn1cnc(c1Sc2ncnc3nc[nH]c23)[N+]([O-])=O CH$IUPAC: InChI=1S/C9H7N7O2S/c1-15-4-14-7(16(17)18)9(15)19-8-5-6(11-2-10-5)12-3-13-8/h2-4H,1H3,(H,10,11,12,13) CH$LINK: CAS 446-86-6 CH$LINK: INCHIKEY LMEKQMALGUDUQG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004631; Organic compounds; Organosulfur compounds; Thioethers; Aryl thioethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091336.txt b/BAFG/MSBNK-BAFG-CSL2311091336.txt index 41d0941d7dd..5c87c742aad 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091336.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091336.txt @@ -15,6 +15,7 @@ CH$SMILES: Cn1cnc(c1Sc2ncnc3nc[nH]c23)[N+]([O-])=O CH$IUPAC: InChI=1S/C9H7N7O2S/c1-15-4-14-7(16(17)18)9(15)19-8-5-6(11-2-10-5)12-3-13-8/h2-4H,1H3,(H,10,11,12,13) CH$LINK: CAS 446-86-6 CH$LINK: INCHIKEY LMEKQMALGUDUQG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004631; Organic compounds; Organosulfur compounds; Thioethers; Aryl thioethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091337.txt b/BAFG/MSBNK-BAFG-CSL2311091337.txt index f199b3605fd..86f4e8baed5 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091337.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091337.txt @@ -15,6 +15,7 @@ CH$SMILES: Cn1cnc(c1Sc2ncnc3nc[nH]c23)[N+]([O-])=O CH$IUPAC: InChI=1S/C9H7N7O2S/c1-15-4-14-7(16(17)18)9(15)19-8-5-6(11-2-10-5)12-3-13-8/h2-4H,1H3,(H,10,11,12,13) CH$LINK: CAS 446-86-6 CH$LINK: INCHIKEY LMEKQMALGUDUQG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004631; Organic compounds; Organosulfur compounds; Thioethers; Aryl thioethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091338.txt b/BAFG/MSBNK-BAFG-CSL2311091338.txt index 6bed42e0fba..29d95e8ad36 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091338.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091338.txt @@ -15,6 +15,7 @@ CH$SMILES: Cn1cnc(c1Sc2ncnc3nc[nH]c23)[N+]([O-])=O CH$IUPAC: InChI=1S/C9H7N7O2S/c1-15-4-14-7(16(17)18)9(15)19-8-5-6(11-2-10-5)12-3-13-8/h2-4H,1H3,(H,10,11,12,13) CH$LINK: CAS 446-86-6 CH$LINK: INCHIKEY LMEKQMALGUDUQG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004631; Organic compounds; Organosulfur compounds; Thioethers; Aryl thioethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091339.txt b/BAFG/MSBNK-BAFG-CSL2311091339.txt index 95a0605cd7d..6c1164f8e3e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091339.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091339.txt @@ -15,6 +15,7 @@ CH$SMILES: Cn1cnc(c1Sc2ncnc3nc[nH]c23)[N+]([O-])=O CH$IUPAC: InChI=1S/C9H7N7O2S/c1-15-4-14-7(16(17)18)9(15)19-8-5-6(11-2-10-5)12-3-13-8/h2-4H,1H3,(H,10,11,12,13) CH$LINK: CAS 446-86-6 CH$LINK: INCHIKEY LMEKQMALGUDUQG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004631; Organic compounds; Organosulfur compounds; Thioethers; Aryl thioethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109134.txt b/BAFG/MSBNK-BAFG-CSL231109134.txt index 955d21ba000..3026cf3ee39 100644 --- a/BAFG/MSBNK-BAFG-CSL231109134.txt +++ b/BAFG/MSBNK-BAFG-CSL231109134.txt @@ -15,6 +15,7 @@ CH$SMILES: C[N+](C)(C)Cc1ccccc1 CH$IUPAC: InChI=1S/C10H16N/c1-11(2,3)9-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3/q+1 CH$LINK: CAS 14800-24-9 CH$LINK: INCHIKEY YOUGRGFIHBUKRS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091340.txt b/BAFG/MSBNK-BAFG-CSL2311091340.txt index b270800c8bd..5e83808b770 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091340.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091340.txt @@ -15,6 +15,7 @@ CH$SMILES: Cn1cnc(c1Sc2ncnc3nc[nH]c23)[N+]([O-])=O CH$IUPAC: InChI=1S/C9H7N7O2S/c1-15-4-14-7(16(17)18)9(15)19-8-5-6(11-2-10-5)12-3-13-8/h2-4H,1H3,(H,10,11,12,13) CH$LINK: CAS 446-86-6 CH$LINK: INCHIKEY LMEKQMALGUDUQG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004631; Organic compounds; Organosulfur compounds; Thioethers; Aryl thioethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091341.txt b/BAFG/MSBNK-BAFG-CSL2311091341.txt index 49d4900472d..c1682449846 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091341.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091341.txt @@ -15,6 +15,7 @@ CH$SMILES: Cn1cnc(c1Sc2ncnc3nc[nH]c23)[N+]([O-])=O CH$IUPAC: InChI=1S/C9H7N7O2S/c1-15-4-14-7(16(17)18)9(15)19-8-5-6(11-2-10-5)12-3-13-8/h2-4H,1H3,(H,10,11,12,13) CH$LINK: CAS 446-86-6 CH$LINK: INCHIKEY LMEKQMALGUDUQG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004631; Organic compounds; Organosulfur compounds; Thioethers; Aryl thioethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091342.txt b/BAFG/MSBNK-BAFG-CSL2311091342.txt index 97f789a06b4..fd82b4920a8 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091342.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091342.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1cc(cc(OC)c1OC)C(O)=O CH$IUPAC: InChI=1S/C10H12O5/c1-13-7-4-6(10(11)12)5-8(14-2)9(7)15-3/h4-5H,1-3H3,(H,11,12) CH$LINK: CAS 118-41-2 CH$LINK: INCHIKEY SJSOFNCYXJUNBT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091343.txt b/BAFG/MSBNK-BAFG-CSL2311091343.txt index 2d89c0dbf93..87afe02a7b9 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091343.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091343.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1cc(cc(OC)c1OC)C(O)=O CH$IUPAC: InChI=1S/C10H12O5/c1-13-7-4-6(10(11)12)5-8(14-2)9(7)15-3/h4-5H,1-3H3,(H,11,12) CH$LINK: CAS 118-41-2 CH$LINK: INCHIKEY SJSOFNCYXJUNBT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091344.txt b/BAFG/MSBNK-BAFG-CSL2311091344.txt index 4dc0c3d2e22..6ce52837810 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091344.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091344.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1cc(cc(OC)c1OC)C(O)=O CH$IUPAC: InChI=1S/C10H12O5/c1-13-7-4-6(10(11)12)5-8(14-2)9(7)15-3/h4-5H,1-3H3,(H,11,12) CH$LINK: CAS 118-41-2 CH$LINK: INCHIKEY SJSOFNCYXJUNBT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091345.txt b/BAFG/MSBNK-BAFG-CSL2311091345.txt index 510f1d8796a..34ed48fecbd 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091345.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091345.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1cc(cc(OC)c1OC)C(O)=O CH$IUPAC: InChI=1S/C10H12O5/c1-13-7-4-6(10(11)12)5-8(14-2)9(7)15-3/h4-5H,1-3H3,(H,11,12) CH$LINK: CAS 118-41-2 CH$LINK: INCHIKEY SJSOFNCYXJUNBT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091346.txt b/BAFG/MSBNK-BAFG-CSL2311091346.txt index 9231c03ca48..ed3075c5efb 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091346.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091346.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1cc(cc(OC)c1OC)C(O)=O CH$IUPAC: InChI=1S/C10H12O5/c1-13-7-4-6(10(11)12)5-8(14-2)9(7)15-3/h4-5H,1-3H3,(H,11,12) CH$LINK: CAS 118-41-2 CH$LINK: INCHIKEY SJSOFNCYXJUNBT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091347.txt b/BAFG/MSBNK-BAFG-CSL2311091347.txt index 0665a9b0e40..bf7574d1fb8 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091347.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091347.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1cc(cc(OC)c1OC)C(O)=O CH$IUPAC: InChI=1S/C10H12O5/c1-13-7-4-6(10(11)12)5-8(14-2)9(7)15-3/h4-5H,1-3H3,(H,11,12) CH$LINK: CAS 118-41-2 CH$LINK: INCHIKEY SJSOFNCYXJUNBT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091348.txt b/BAFG/MSBNK-BAFG-CSL2311091348.txt index 15b2101dcf5..e341a3b178e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091348.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091348.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1cc(cc(OC)c1OC)C(O)=O CH$IUPAC: InChI=1S/C10H12O5/c1-13-7-4-6(10(11)12)5-8(14-2)9(7)15-3/h4-5H,1-3H3,(H,11,12) CH$LINK: CAS 118-41-2 CH$LINK: INCHIKEY SJSOFNCYXJUNBT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091349.txt b/BAFG/MSBNK-BAFG-CSL2311091349.txt index abd01e4f277..77962ea4952 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091349.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091349.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1cc(cc(OC)c1OC)C(O)=O CH$IUPAC: InChI=1S/C10H12O5/c1-13-7-4-6(10(11)12)5-8(14-2)9(7)15-3/h4-5H,1-3H3,(H,11,12) CH$LINK: CAS 118-41-2 CH$LINK: INCHIKEY SJSOFNCYXJUNBT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109135.txt b/BAFG/MSBNK-BAFG-CSL231109135.txt index fda627a60a9..017b6a85e6d 100644 --- a/BAFG/MSBNK-BAFG-CSL231109135.txt +++ b/BAFG/MSBNK-BAFG-CSL231109135.txt @@ -15,6 +15,7 @@ CH$SMILES: C[N+](C)(C)Cc1ccccc1 CH$IUPAC: InChI=1S/C10H16N/c1-11(2,3)9-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3/q+1 CH$LINK: CAS 14800-24-9 CH$LINK: INCHIKEY YOUGRGFIHBUKRS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091350.txt b/BAFG/MSBNK-BAFG-CSL2311091350.txt index 0bbe3648ced..f6c0b355a91 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091350.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091350.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1cc(cc(OC)c1OC)C(O)=O CH$IUPAC: InChI=1S/C10H12O5/c1-13-7-4-6(10(11)12)5-8(14-2)9(7)15-3/h4-5H,1-3H3,(H,11,12) CH$LINK: CAS 118-41-2 CH$LINK: INCHIKEY SJSOFNCYXJUNBT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091351.txt b/BAFG/MSBNK-BAFG-CSL2311091351.txt index 6d210a2ce74..9cfae0c107e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091351.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091351.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1cc(cc(OC)c1OC)C(O)=O CH$IUPAC: InChI=1S/C10H12O5/c1-13-7-4-6(10(11)12)5-8(14-2)9(7)15-3/h4-5H,1-3H3,(H,11,12) CH$LINK: CAS 118-41-2 CH$LINK: INCHIKEY SJSOFNCYXJUNBT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091352.txt b/BAFG/MSBNK-BAFG-CSL2311091352.txt index 1feaa74d43c..b9451714153 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091352.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091352.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1cc(cc(OC)c1OC)C(O)=O CH$IUPAC: InChI=1S/C10H12O5/c1-13-7-4-6(10(11)12)5-8(14-2)9(7)15-3/h4-5H,1-3H3,(H,11,12) CH$LINK: CAS 118-41-2 CH$LINK: INCHIKEY SJSOFNCYXJUNBT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091353.txt b/BAFG/MSBNK-BAFG-CSL2311091353.txt index 3d89c33fbf1..6535f005270 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091353.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091353.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1cc(cc(OC)c1OC)C(O)=O CH$IUPAC: InChI=1S/C10H12O5/c1-13-7-4-6(10(11)12)5-8(14-2)9(7)15-3/h4-5H,1-3H3,(H,11,12) CH$LINK: CAS 118-41-2 CH$LINK: INCHIKEY SJSOFNCYXJUNBT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091354.txt b/BAFG/MSBNK-BAFG-CSL2311091354.txt index d5b9b1c6d2c..fcca4292c97 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091354.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091354.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1cc(cc(OC)c1OC)C(O)=O CH$IUPAC: InChI=1S/C10H12O5/c1-13-7-4-6(10(11)12)5-8(14-2)9(7)15-3/h4-5H,1-3H3,(H,11,12) CH$LINK: CAS 118-41-2 CH$LINK: INCHIKEY SJSOFNCYXJUNBT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091355.txt b/BAFG/MSBNK-BAFG-CSL2311091355.txt index 0725d303c05..cecd840cabc 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091355.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091355.txt @@ -15,6 +15,7 @@ CH$SMILES: CNC(=C[N+](=O)[O-])NCCSCC1=CC=C(O1)CN(C)C CH$IUPAC: InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3 CH$LINK: CAS 66357-35-5 CH$LINK: INCHIKEY VMXUWOKSQNHOCA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091356.txt b/BAFG/MSBNK-BAFG-CSL2311091356.txt index bad0be7b4b5..fbe1b75da91 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091356.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091356.txt @@ -15,6 +15,7 @@ CH$SMILES: CNC(=C[N+](=O)[O-])NCCSCC1=CC=C(O1)CN(C)C CH$IUPAC: InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3 CH$LINK: CAS 66357-35-5 CH$LINK: INCHIKEY VMXUWOKSQNHOCA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091357.txt b/BAFG/MSBNK-BAFG-CSL2311091357.txt index d5c44e91546..f99f11f041a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091357.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091357.txt @@ -15,6 +15,7 @@ CH$SMILES: CNC(=C[N+](=O)[O-])NCCSCC1=CC=C(O1)CN(C)C CH$IUPAC: InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3 CH$LINK: CAS 66357-35-5 CH$LINK: INCHIKEY VMXUWOKSQNHOCA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091358.txt b/BAFG/MSBNK-BAFG-CSL2311091358.txt index b6cfe63b43c..5e5c8377849 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091358.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091358.txt @@ -15,6 +15,7 @@ CH$SMILES: CNC(=C[N+](=O)[O-])NCCSCC1=CC=C(O1)CN(C)C CH$IUPAC: InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3 CH$LINK: CAS 66357-35-5 CH$LINK: INCHIKEY VMXUWOKSQNHOCA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091359.txt b/BAFG/MSBNK-BAFG-CSL2311091359.txt index d1955057961..da0f538ba7c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091359.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091359.txt @@ -15,6 +15,7 @@ CH$SMILES: CNC(=C[N+](=O)[O-])NCCSCC1=CC=C(O1)CN(C)C CH$IUPAC: InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3 CH$LINK: CAS 66357-35-5 CH$LINK: INCHIKEY VMXUWOKSQNHOCA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109136.txt b/BAFG/MSBNK-BAFG-CSL231109136.txt index 1d9b70e87fd..978539d20f3 100644 --- a/BAFG/MSBNK-BAFG-CSL231109136.txt +++ b/BAFG/MSBNK-BAFG-CSL231109136.txt @@ -15,6 +15,7 @@ CH$SMILES: C[N+](C)(C)Cc1ccccc1 CH$IUPAC: InChI=1S/C10H16N/c1-11(2,3)9-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3/q+1 CH$LINK: CAS 14800-24-9 CH$LINK: INCHIKEY YOUGRGFIHBUKRS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091360.txt b/BAFG/MSBNK-BAFG-CSL2311091360.txt index 4bc5b6c14a3..fac0fc70c22 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091360.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091360.txt @@ -15,6 +15,7 @@ CH$SMILES: CNC(=C[N+](=O)[O-])NCCSCC1=CC=C(O1)CN(C)C CH$IUPAC: InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3 CH$LINK: CAS 66357-35-5 CH$LINK: INCHIKEY VMXUWOKSQNHOCA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091361.txt b/BAFG/MSBNK-BAFG-CSL2311091361.txt index f325ed1c380..5cca7326343 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091361.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091361.txt @@ -15,6 +15,7 @@ CH$SMILES: CNC(=C[N+](=O)[O-])NCCSCC1=CC=C(O1)CN(C)C CH$IUPAC: InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3 CH$LINK: CAS 66357-35-5 CH$LINK: INCHIKEY VMXUWOKSQNHOCA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091362.txt b/BAFG/MSBNK-BAFG-CSL2311091362.txt index 73476d34b0f..b309b973b42 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091362.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091362.txt @@ -15,6 +15,7 @@ CH$SMILES: CNC(=C[N+](=O)[O-])NCCSCC1=CC=C(O1)CN(C)C CH$IUPAC: InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3 CH$LINK: CAS 66357-35-5 CH$LINK: INCHIKEY VMXUWOKSQNHOCA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091363.txt b/BAFG/MSBNK-BAFG-CSL2311091363.txt index 0e79ee95526..bc5c6b377b1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091363.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091363.txt @@ -15,6 +15,7 @@ CH$SMILES: CNC(=C[N+](=O)[O-])NCCSCC1=CC=C(O1)CN(C)C CH$IUPAC: InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3 CH$LINK: CAS 66357-35-5 CH$LINK: INCHIKEY VMXUWOKSQNHOCA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091364.txt b/BAFG/MSBNK-BAFG-CSL2311091364.txt index 86a9740411d..d3890df4235 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091364.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091364.txt @@ -15,6 +15,7 @@ CH$SMILES: CNC(=C[N+](=O)[O-])NCCSCC1=CC=C(O1)CN(C)C CH$IUPAC: InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3 CH$LINK: CAS 66357-35-5 CH$LINK: INCHIKEY VMXUWOKSQNHOCA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091365.txt b/BAFG/MSBNK-BAFG-CSL2311091365.txt index 362b4d7789d..1f6606f69c8 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091365.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091365.txt @@ -15,6 +15,7 @@ CH$SMILES: CNC(=C[N+](=O)[O-])NCCSCC1=CC=C(O1)CN(C)C CH$IUPAC: InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3 CH$LINK: CAS 66357-35-5 CH$LINK: INCHIKEY VMXUWOKSQNHOCA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091366.txt b/BAFG/MSBNK-BAFG-CSL2311091366.txt index fd1f9c5bad6..6998a8dd679 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091366.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091366.txt @@ -15,6 +15,7 @@ CH$SMILES: CNC(=C[N+](=O)[O-])NCCSCC1=CC=C(O1)CN(C)C CH$IUPAC: InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3 CH$LINK: CAS 66357-35-5 CH$LINK: INCHIKEY VMXUWOKSQNHOCA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091367.txt b/BAFG/MSBNK-BAFG-CSL2311091367.txt index 28f7a05f84a..07826a72917 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091367.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091367.txt @@ -15,6 +15,7 @@ CH$SMILES: CNC(=C[N+](=O)[O-])NCCSCC1=CC=C(O1)CN(C)C CH$IUPAC: InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3 CH$LINK: CAS 66357-35-5 CH$LINK: INCHIKEY VMXUWOKSQNHOCA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091368.txt b/BAFG/MSBNK-BAFG-CSL2311091368.txt index 644396afdbc..38ee7ebfe00 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091368.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091368.txt @@ -15,6 +15,7 @@ CH$SMILES: CNC(=C[N+](=O)[O-])NCCSCC1=CC=C(O1)CN(C)C CH$IUPAC: InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3 CH$LINK: CAS 66357-35-5 CH$LINK: INCHIKEY VMXUWOKSQNHOCA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091369.txt b/BAFG/MSBNK-BAFG-CSL2311091369.txt index 937601ae245..6495ea9ad82 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091369.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091369.txt @@ -15,6 +15,7 @@ CH$SMILES: CNC(=C[N+](=O)[O-])NCCSCC1=CC=C(O1)CN(C)C CH$IUPAC: InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3 CH$LINK: CAS 66357-35-5 CH$LINK: INCHIKEY VMXUWOKSQNHOCA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109137.txt b/BAFG/MSBNK-BAFG-CSL231109137.txt index cef41ead835..8021a9cacbd 100644 --- a/BAFG/MSBNK-BAFG-CSL231109137.txt +++ b/BAFG/MSBNK-BAFG-CSL231109137.txt @@ -15,6 +15,7 @@ CH$SMILES: C[N+](C)(C)Cc1ccccc1 CH$IUPAC: InChI=1S/C10H16N/c1-11(2,3)9-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3/q+1 CH$LINK: CAS 14800-24-9 CH$LINK: INCHIKEY YOUGRGFIHBUKRS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091370.txt b/BAFG/MSBNK-BAFG-CSL2311091370.txt index 6dff4dc56fc..3a4d4d7caa0 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091370.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091370.txt @@ -15,6 +15,7 @@ CH$SMILES: CNC(=C[N+](=O)[O-])NCCSCC1=CC=C(O1)CN(C)C CH$IUPAC: InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3 CH$LINK: CAS 66357-35-5 CH$LINK: INCHIKEY VMXUWOKSQNHOCA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091371.txt b/BAFG/MSBNK-BAFG-CSL2311091371.txt index 1d1149e286c..2485b55d558 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091371.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091371.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C1NC(=O)C(N1)(c2ccccc2)c3ccccc3 CH$IUPAC: InChI=1S/C15H12N2O2/c18-13-15(17-14(19)16-13,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H2,16,17,18,19) CH$LINK: CAS 57-41-0 CH$LINK: INCHIKEY CXOFVDLJLONNDW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000250; Organic compounds; Organoheterocyclic compounds; Azolidines; Imidazolidines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091372.txt b/BAFG/MSBNK-BAFG-CSL2311091372.txt index 642fb560ddd..29620f21fc2 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091372.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091372.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C1NC(=O)C(N1)(c2ccccc2)c3ccccc3 CH$IUPAC: InChI=1S/C15H12N2O2/c18-13-15(17-14(19)16-13,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H2,16,17,18,19) CH$LINK: CAS 57-41-0 CH$LINK: INCHIKEY CXOFVDLJLONNDW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000250; Organic compounds; Organoheterocyclic compounds; Azolidines; Imidazolidines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091373.txt b/BAFG/MSBNK-BAFG-CSL2311091373.txt index d94d0fe56c6..e147da770ad 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091373.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091373.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C1NC(=O)C(N1)(c2ccccc2)c3ccccc3 CH$IUPAC: InChI=1S/C15H12N2O2/c18-13-15(17-14(19)16-13,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H2,16,17,18,19) CH$LINK: CAS 57-41-0 CH$LINK: INCHIKEY CXOFVDLJLONNDW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000250; Organic compounds; Organoheterocyclic compounds; Azolidines; Imidazolidines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091374.txt b/BAFG/MSBNK-BAFG-CSL2311091374.txt index 1d410ad70ad..1d63ea14293 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091374.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091374.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C1NC(=O)C(N1)(c2ccccc2)c3ccccc3 CH$IUPAC: InChI=1S/C15H12N2O2/c18-13-15(17-14(19)16-13,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H2,16,17,18,19) CH$LINK: CAS 57-41-0 CH$LINK: INCHIKEY CXOFVDLJLONNDW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000250; Organic compounds; Organoheterocyclic compounds; Azolidines; Imidazolidines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091375.txt b/BAFG/MSBNK-BAFG-CSL2311091375.txt index 24baa079e90..e11328da304 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091375.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091375.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C1NC(=O)C(N1)(c2ccccc2)c3ccccc3 CH$IUPAC: InChI=1S/C15H12N2O2/c18-13-15(17-14(19)16-13,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H2,16,17,18,19) CH$LINK: CAS 57-41-0 CH$LINK: INCHIKEY CXOFVDLJLONNDW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000250; Organic compounds; Organoheterocyclic compounds; Azolidines; Imidazolidines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091376.txt b/BAFG/MSBNK-BAFG-CSL2311091376.txt index 8495e496e6c..29e7a52ef55 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091376.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091376.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C1NC(=O)C(N1)(c2ccccc2)c3ccccc3 CH$IUPAC: InChI=1S/C15H12N2O2/c18-13-15(17-14(19)16-13,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H2,16,17,18,19) CH$LINK: CAS 57-41-0 CH$LINK: INCHIKEY CXOFVDLJLONNDW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000250; Organic compounds; Organoheterocyclic compounds; Azolidines; Imidazolidines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091377.txt b/BAFG/MSBNK-BAFG-CSL2311091377.txt index 7ce17b28cb9..062d860f97a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091377.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091377.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C1NC(=O)C(N1)(c2ccccc2)c3ccccc3 CH$IUPAC: InChI=1S/C15H12N2O2/c18-13-15(17-14(19)16-13,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H2,16,17,18,19) CH$LINK: CAS 57-41-0 CH$LINK: INCHIKEY CXOFVDLJLONNDW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000250; Organic compounds; Organoheterocyclic compounds; Azolidines; Imidazolidines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091378.txt b/BAFG/MSBNK-BAFG-CSL2311091378.txt index 85ffe6db227..2da3e51c8ac 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091378.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091378.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C1NC(=O)C(N1)(c2ccccc2)c3ccccc3 CH$IUPAC: InChI=1S/C15H12N2O2/c18-13-15(17-14(19)16-13,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H2,16,17,18,19) CH$LINK: CAS 57-41-0 CH$LINK: INCHIKEY CXOFVDLJLONNDW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000250; Organic compounds; Organoheterocyclic compounds; Azolidines; Imidazolidines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091379.txt b/BAFG/MSBNK-BAFG-CSL2311091379.txt index 9267cea2588..e23d899d05a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091379.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091379.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C1NC(=O)C(N1)(c2ccccc2)c3ccccc3 CH$IUPAC: InChI=1S/C15H12N2O2/c18-13-15(17-14(19)16-13,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H2,16,17,18,19) CH$LINK: CAS 57-41-0 CH$LINK: INCHIKEY CXOFVDLJLONNDW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000250; Organic compounds; Organoheterocyclic compounds; Azolidines; Imidazolidines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109138.txt b/BAFG/MSBNK-BAFG-CSL231109138.txt index 21d88f26afa..de1cb0188ed 100644 --- a/BAFG/MSBNK-BAFG-CSL231109138.txt +++ b/BAFG/MSBNK-BAFG-CSL231109138.txt @@ -15,6 +15,7 @@ CH$SMILES: C[N+](C)(C)Cc1ccccc1 CH$IUPAC: InChI=1S/C10H16N/c1-11(2,3)9-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3/q+1 CH$LINK: CAS 14800-24-9 CH$LINK: INCHIKEY YOUGRGFIHBUKRS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091380.txt b/BAFG/MSBNK-BAFG-CSL2311091380.txt index de7c354ac4a..0410f10a77c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091380.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091380.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C1NC(=O)C(N1)(c2ccccc2)c3ccccc3 CH$IUPAC: InChI=1S/C15H12N2O2/c18-13-15(17-14(19)16-13,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H2,16,17,18,19) CH$LINK: CAS 57-41-0 CH$LINK: INCHIKEY CXOFVDLJLONNDW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000250; Organic compounds; Organoheterocyclic compounds; Azolidines; Imidazolidines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091381.txt b/BAFG/MSBNK-BAFG-CSL2311091381.txt index 6e5303b6624..548d40b7bca 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091381.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091381.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C1NC(=O)C(N1)(c2ccccc2)c3ccccc3 CH$IUPAC: InChI=1S/C15H12N2O2/c18-13-15(17-14(19)16-13,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H2,16,17,18,19) CH$LINK: CAS 57-41-0 CH$LINK: INCHIKEY CXOFVDLJLONNDW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000250; Organic compounds; Organoheterocyclic compounds; Azolidines; Imidazolidines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091382.txt b/BAFG/MSBNK-BAFG-CSL2311091382.txt index ed94f33264d..f2a83f8599b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091382.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091382.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C1NC(=O)C(N1)(c2ccccc2)c3ccccc3 CH$IUPAC: InChI=1S/C15H12N2O2/c18-13-15(17-14(19)16-13,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H2,16,17,18,19) CH$LINK: CAS 57-41-0 CH$LINK: INCHIKEY CXOFVDLJLONNDW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000250; Organic compounds; Organoheterocyclic compounds; Azolidines; Imidazolidines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091383.txt b/BAFG/MSBNK-BAFG-CSL2311091383.txt index d11c3f4e398..eb934300a07 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091383.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091383.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C1NC(=O)C(N1)(c2ccccc2)c3ccccc3 CH$IUPAC: InChI=1S/C15H12N2O2/c18-13-15(17-14(19)16-13,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H2,16,17,18,19) CH$LINK: CAS 57-41-0 CH$LINK: INCHIKEY CXOFVDLJLONNDW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000250; Organic compounds; Organoheterocyclic compounds; Azolidines; Imidazolidines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091384.txt b/BAFG/MSBNK-BAFG-CSL2311091384.txt index 1218d554987..4e5203571fd 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091384.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091384.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C1NC(=O)C(N1)(c2ccccc2)c3ccccc3 CH$IUPAC: InChI=1S/C15H12N2O2/c18-13-15(17-14(19)16-13,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H2,16,17,18,19) CH$LINK: CAS 57-41-0 CH$LINK: INCHIKEY CXOFVDLJLONNDW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000250; Organic compounds; Organoheterocyclic compounds; Azolidines; Imidazolidines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091385.txt b/BAFG/MSBNK-BAFG-CSL2311091385.txt index 3487c04c93c..0bd98e14d8c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091385.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091385.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C1NC(=O)C(N1)(c2ccccc2)c3ccccc3 CH$IUPAC: InChI=1S/C15H12N2O2/c18-13-15(17-14(19)16-13,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H2,16,17,18,19) CH$LINK: CAS 57-41-0 CH$LINK: INCHIKEY CXOFVDLJLONNDW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000250; Organic compounds; Organoheterocyclic compounds; Azolidines; Imidazolidines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091386.txt b/BAFG/MSBNK-BAFG-CSL2311091386.txt index 260220f6948..fac4d56a92e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091386.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091386.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C1NC(=O)C(N1)(c2ccccc2)c3ccccc3 CH$IUPAC: InChI=1S/C15H12N2O2/c18-13-15(17-14(19)16-13,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H2,16,17,18,19) CH$LINK: CAS 57-41-0 CH$LINK: INCHIKEY CXOFVDLJLONNDW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000250; Organic compounds; Organoheterocyclic compounds; Azolidines; Imidazolidines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091387.txt b/BAFG/MSBNK-BAFG-CSL2311091387.txt index 179c405d477..fd4aaa03e0e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091387.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091387.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(=O)NS(=O)(=O)O1 CH$IUPAC: InChI=1S/C4H5NO4S/c1-3-2-4(6)5-10(7,8)9-3/h2H,1H3,(H,5,6) CH$LINK: CAS 33665-90-6 CH$LINK: INCHIKEY YGCFIWIQZPHFLU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000403; Organic compounds; Organic acids and derivatives; Organic sulfuric acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091388.txt b/BAFG/MSBNK-BAFG-CSL2311091388.txt index 4bbe6a98d07..772918f141e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091388.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091388.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(=O)NS(=O)(=O)O1 CH$IUPAC: InChI=1S/C4H5NO4S/c1-3-2-4(6)5-10(7,8)9-3/h2H,1H3,(H,5,6) CH$LINK: CAS 33665-90-6 CH$LINK: INCHIKEY YGCFIWIQZPHFLU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000403; Organic compounds; Organic acids and derivatives; Organic sulfuric acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091389.txt b/BAFG/MSBNK-BAFG-CSL2311091389.txt index b6809c73eb5..8445acb36ed 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091389.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091389.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(=O)NS(=O)(=O)O1 CH$IUPAC: InChI=1S/C4H5NO4S/c1-3-2-4(6)5-10(7,8)9-3/h2H,1H3,(H,5,6) CH$LINK: CAS 33665-90-6 CH$LINK: INCHIKEY YGCFIWIQZPHFLU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000403; Organic compounds; Organic acids and derivatives; Organic sulfuric acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109139.txt b/BAFG/MSBNK-BAFG-CSL231109139.txt index 95fa414f4e6..2d85549a623 100644 --- a/BAFG/MSBNK-BAFG-CSL231109139.txt +++ b/BAFG/MSBNK-BAFG-CSL231109139.txt @@ -15,6 +15,7 @@ CH$SMILES: C[N+](C)(C)Cc1ccccc1 CH$IUPAC: InChI=1S/C10H16N/c1-11(2,3)9-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3/q+1 CH$LINK: CAS 14800-24-9 CH$LINK: INCHIKEY YOUGRGFIHBUKRS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091390.txt b/BAFG/MSBNK-BAFG-CSL2311091390.txt index 281f9679913..e523ff9f636 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091390.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091390.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(=O)NS(=O)(=O)O1 CH$IUPAC: InChI=1S/C4H5NO4S/c1-3-2-4(6)5-10(7,8)9-3/h2H,1H3,(H,5,6) CH$LINK: CAS 33665-90-6 CH$LINK: INCHIKEY YGCFIWIQZPHFLU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000403; Organic compounds; Organic acids and derivatives; Organic sulfuric acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091391.txt b/BAFG/MSBNK-BAFG-CSL2311091391.txt index 9c3f0f8c443..5f78a165612 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091391.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091391.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(=O)NS(=O)(=O)O1 CH$IUPAC: InChI=1S/C4H5NO4S/c1-3-2-4(6)5-10(7,8)9-3/h2H,1H3,(H,5,6) CH$LINK: CAS 33665-90-6 CH$LINK: INCHIKEY YGCFIWIQZPHFLU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000403; Organic compounds; Organic acids and derivatives; Organic sulfuric acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091392.txt b/BAFG/MSBNK-BAFG-CSL2311091392.txt index 8a5437c8569..3e03a2fc142 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091392.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091392.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(=O)NS(=O)(=O)O1 CH$IUPAC: InChI=1S/C4H5NO4S/c1-3-2-4(6)5-10(7,8)9-3/h2H,1H3,(H,5,6) CH$LINK: CAS 33665-90-6 CH$LINK: INCHIKEY YGCFIWIQZPHFLU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000403; Organic compounds; Organic acids and derivatives; Organic sulfuric acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091393.txt b/BAFG/MSBNK-BAFG-CSL2311091393.txt index 44d1b44853d..a8d7be34aab 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091393.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091393.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(=O)NS(=O)(=O)O1 CH$IUPAC: InChI=1S/C4H5NO4S/c1-3-2-4(6)5-10(7,8)9-3/h2H,1H3,(H,5,6) CH$LINK: CAS 33665-90-6 CH$LINK: INCHIKEY YGCFIWIQZPHFLU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000403; Organic compounds; Organic acids and derivatives; Organic sulfuric acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091394.txt b/BAFG/MSBNK-BAFG-CSL2311091394.txt index 351453b51b5..b97b81790fc 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091394.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091394.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(=O)NS(=O)(=O)O1 CH$IUPAC: InChI=1S/C4H5NO4S/c1-3-2-4(6)5-10(7,8)9-3/h2H,1H3,(H,5,6) CH$LINK: CAS 33665-90-6 CH$LINK: INCHIKEY YGCFIWIQZPHFLU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000403; Organic compounds; Organic acids and derivatives; Organic sulfuric acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091395.txt b/BAFG/MSBNK-BAFG-CSL2311091395.txt index b803cb8cdcd..bac418667ad 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091395.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091395.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(=O)NS(=O)(=O)O1 CH$IUPAC: InChI=1S/C4H5NO4S/c1-3-2-4(6)5-10(7,8)9-3/h2H,1H3,(H,5,6) CH$LINK: CAS 33665-90-6 CH$LINK: INCHIKEY YGCFIWIQZPHFLU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000403; Organic compounds; Organic acids and derivatives; Organic sulfuric acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091396.txt b/BAFG/MSBNK-BAFG-CSL2311091396.txt index 26b1554ce48..2766d6d3b09 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091396.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091396.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(=O)NS(=O)(=O)O1 CH$IUPAC: InChI=1S/C4H5NO4S/c1-3-2-4(6)5-10(7,8)9-3/h2H,1H3,(H,5,6) CH$LINK: CAS 33665-90-6 CH$LINK: INCHIKEY YGCFIWIQZPHFLU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000403; Organic compounds; Organic acids and derivatives; Organic sulfuric acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091397.txt b/BAFG/MSBNK-BAFG-CSL2311091397.txt index 62e5d7f9613..b7fc7c27cd0 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091397.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091397.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(=O)NS(=O)(=O)O1 CH$IUPAC: InChI=1S/C4H5NO4S/c1-3-2-4(6)5-10(7,8)9-3/h2H,1H3,(H,5,6) CH$LINK: CAS 33665-90-6 CH$LINK: INCHIKEY YGCFIWIQZPHFLU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000403; Organic compounds; Organic acids and derivatives; Organic sulfuric acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091398.txt b/BAFG/MSBNK-BAFG-CSL2311091398.txt index dc000f43179..7bff561e361 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091398.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091398.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(=O)NS(=O)(=O)O1 CH$IUPAC: InChI=1S/C4H5NO4S/c1-3-2-4(6)5-10(7,8)9-3/h2H,1H3,(H,5,6) CH$LINK: CAS 33665-90-6 CH$LINK: INCHIKEY YGCFIWIQZPHFLU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000403; Organic compounds; Organic acids and derivatives; Organic sulfuric acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091399.txt b/BAFG/MSBNK-BAFG-CSL2311091399.txt index cf5a88fa9e6..c2502704c53 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091399.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091399.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(=O)NS(=O)(=O)O1 CH$IUPAC: InChI=1S/C4H5NO4S/c1-3-2-4(6)5-10(7,8)9-3/h2H,1H3,(H,5,6) CH$LINK: CAS 33665-90-6 CH$LINK: INCHIKEY YGCFIWIQZPHFLU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000403; Organic compounds; Organic acids and derivatives; Organic sulfuric acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23110914.txt b/BAFG/MSBNK-BAFG-CSL23110914.txt index d240f0442cf..1cddd8d3b18 100644 --- a/BAFG/MSBNK-BAFG-CSL23110914.txt +++ b/BAFG/MSBNK-BAFG-CSL23110914.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCC[N+](C)(C)CCNC(=O)CCCCCCCCCCC CH$IUPAC: InChI=1S/C30H62N2O/c1-5-7-9-11-13-15-16-17-19-21-23-25-28-32(3,4)29-27-31-30(33)26-24-22-20-18-14-12-10-8-6-2/h5-29H2,1-4H3/p+1 CH$LINK: CAS 114622-57-0 CH$LINK: INCHIKEY FFBIRENCNBBTSF-UHFFFAOYSA-O +CH$LINK: ChemOnt CHEMONTID:0000331; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty amides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109140.txt b/BAFG/MSBNK-BAFG-CSL231109140.txt index 3f1f01cc3b3..2d1a08eaaed 100644 --- a/BAFG/MSBNK-BAFG-CSL231109140.txt +++ b/BAFG/MSBNK-BAFG-CSL231109140.txt @@ -15,6 +15,7 @@ CH$SMILES: C[N+](C)(C)Cc1ccccc1 CH$IUPAC: InChI=1S/C10H16N/c1-11(2,3)9-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3/q+1 CH$LINK: CAS 14800-24-9 CH$LINK: INCHIKEY YOUGRGFIHBUKRS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091400.txt b/BAFG/MSBNK-BAFG-CSL2311091400.txt index de7450c4719..e17593196ce 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091400.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091400.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(=O)NS(=O)(=O)O1 CH$IUPAC: InChI=1S/C4H5NO4S/c1-3-2-4(6)5-10(7,8)9-3/h2H,1H3,(H,5,6) CH$LINK: CAS 33665-90-6 CH$LINK: INCHIKEY YGCFIWIQZPHFLU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000403; Organic compounds; Organic acids and derivatives; Organic sulfuric acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091401.txt b/BAFG/MSBNK-BAFG-CSL2311091401.txt index 5f51d1df3a2..5c5b01480d7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091401.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091401.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(=O)NS(=O)(=O)O1 CH$IUPAC: InChI=1S/C4H5NO4S/c1-3-2-4(6)5-10(7,8)9-3/h2H,1H3,(H,5,6) CH$LINK: CAS 33665-90-6 CH$LINK: INCHIKEY YGCFIWIQZPHFLU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000403; Organic compounds; Organic acids and derivatives; Organic sulfuric acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091402.txt b/BAFG/MSBNK-BAFG-CSL2311091402.txt index 91ba63541f5..b7657c01e75 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091402.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091402.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(c(O)c1O)C(=O)c2ccccc2 CH$IUPAC: InChI=1S/C13H10O4/c14-10-7-6-9(12(16)13(10)17)11(15)8-4-2-1-3-5-8/h1-7,14,16-17H CH$LINK: CAS 1143-72-2 CH$LINK: INCHIKEY HTQNYBBTZSBWKL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091403.txt b/BAFG/MSBNK-BAFG-CSL2311091403.txt index 1e5471939c9..9f09c8dfc73 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091403.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091403.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(c(O)c1O)C(=O)c2ccccc2 CH$IUPAC: InChI=1S/C13H10O4/c14-10-7-6-9(12(16)13(10)17)11(15)8-4-2-1-3-5-8/h1-7,14,16-17H CH$LINK: CAS 1143-72-2 CH$LINK: INCHIKEY HTQNYBBTZSBWKL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091404.txt b/BAFG/MSBNK-BAFG-CSL2311091404.txt index d6bd879bbdf..038bfeadd9e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091404.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091404.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(c(O)c1O)C(=O)c2ccccc2 CH$IUPAC: InChI=1S/C13H10O4/c14-10-7-6-9(12(16)13(10)17)11(15)8-4-2-1-3-5-8/h1-7,14,16-17H CH$LINK: CAS 1143-72-2 CH$LINK: INCHIKEY HTQNYBBTZSBWKL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091405.txt b/BAFG/MSBNK-BAFG-CSL2311091405.txt index 052934b339b..870b16fbc72 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091405.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091405.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(c(O)c1O)C(=O)c2ccccc2 CH$IUPAC: InChI=1S/C13H10O4/c14-10-7-6-9(12(16)13(10)17)11(15)8-4-2-1-3-5-8/h1-7,14,16-17H CH$LINK: CAS 1143-72-2 CH$LINK: INCHIKEY HTQNYBBTZSBWKL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091406.txt b/BAFG/MSBNK-BAFG-CSL2311091406.txt index da5bfc46e18..1d919234b29 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091406.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091406.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(c(O)c1O)C(=O)c2ccccc2 CH$IUPAC: InChI=1S/C13H10O4/c14-10-7-6-9(12(16)13(10)17)11(15)8-4-2-1-3-5-8/h1-7,14,16-17H CH$LINK: CAS 1143-72-2 CH$LINK: INCHIKEY HTQNYBBTZSBWKL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091407.txt b/BAFG/MSBNK-BAFG-CSL2311091407.txt index 0eb5ebb7205..c217f123b4e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091407.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091407.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(c(O)c1O)C(=O)c2ccccc2 CH$IUPAC: InChI=1S/C13H10O4/c14-10-7-6-9(12(16)13(10)17)11(15)8-4-2-1-3-5-8/h1-7,14,16-17H CH$LINK: CAS 1143-72-2 CH$LINK: INCHIKEY HTQNYBBTZSBWKL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091408.txt b/BAFG/MSBNK-BAFG-CSL2311091408.txt index 5358583041e..f7a84ab073b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091408.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091408.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(c(O)c1O)C(=O)c2ccccc2 CH$IUPAC: InChI=1S/C13H10O4/c14-10-7-6-9(12(16)13(10)17)11(15)8-4-2-1-3-5-8/h1-7,14,16-17H CH$LINK: CAS 1143-72-2 CH$LINK: INCHIKEY HTQNYBBTZSBWKL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091409.txt b/BAFG/MSBNK-BAFG-CSL2311091409.txt index 785b0a36be7..085c1098a19 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091409.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091409.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(c(O)c1O)C(=O)c2ccccc2 CH$IUPAC: InChI=1S/C13H10O4/c14-10-7-6-9(12(16)13(10)17)11(15)8-4-2-1-3-5-8/h1-7,14,16-17H CH$LINK: CAS 1143-72-2 CH$LINK: INCHIKEY HTQNYBBTZSBWKL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109141.txt b/BAFG/MSBNK-BAFG-CSL231109141.txt index bb3361c9356..19811b41369 100644 --- a/BAFG/MSBNK-BAFG-CSL231109141.txt +++ b/BAFG/MSBNK-BAFG-CSL231109141.txt @@ -15,6 +15,7 @@ CH$SMILES: C[N+](C)(c1ccccc1)C CH$IUPAC: InChI=1S/C9H14N/c1-10(2,3)9-7-5-4-6-8-9/h4-8H,1-3H3/q+1 CH$LINK: CAS 3426-74-2 CH$LINK: INCHIKEY ZNEOHLHCKGUAEB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000284; Organic compounds; Benzenoids; Benzene and substituted derivatives; Aniline and substituted anilines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091410.txt b/BAFG/MSBNK-BAFG-CSL2311091410.txt index c4611d5b59e..7517cc3dd48 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091410.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091410.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(c(O)c1O)C(=O)c2ccccc2 CH$IUPAC: InChI=1S/C13H10O4/c14-10-7-6-9(12(16)13(10)17)11(15)8-4-2-1-3-5-8/h1-7,14,16-17H CH$LINK: CAS 1143-72-2 CH$LINK: INCHIKEY HTQNYBBTZSBWKL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091411.txt b/BAFG/MSBNK-BAFG-CSL2311091411.txt index 039e62d3e5e..c2ad0a865ad 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091411.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091411.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(c(O)c1O)C(=O)c2ccccc2 CH$IUPAC: InChI=1S/C13H10O4/c14-10-7-6-9(12(16)13(10)17)11(15)8-4-2-1-3-5-8/h1-7,14,16-17H CH$LINK: CAS 1143-72-2 CH$LINK: INCHIKEY HTQNYBBTZSBWKL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091412.txt b/BAFG/MSBNK-BAFG-CSL2311091412.txt index de39e14a071..5af51f36743 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091412.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091412.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(c(O)c1O)C(=O)c2ccccc2 CH$IUPAC: InChI=1S/C13H10O4/c14-10-7-6-9(12(16)13(10)17)11(15)8-4-2-1-3-5-8/h1-7,14,16-17H CH$LINK: CAS 1143-72-2 CH$LINK: INCHIKEY HTQNYBBTZSBWKL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091413.txt b/BAFG/MSBNK-BAFG-CSL2311091413.txt index 9f8ce404b19..1a5579edfe2 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091413.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091413.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(c(O)c1O)C(=O)c2ccccc2 CH$IUPAC: InChI=1S/C13H10O4/c14-10-7-6-9(12(16)13(10)17)11(15)8-4-2-1-3-5-8/h1-7,14,16-17H CH$LINK: CAS 1143-72-2 CH$LINK: INCHIKEY HTQNYBBTZSBWKL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091414.txt b/BAFG/MSBNK-BAFG-CSL2311091414.txt index 29a1aaa95fe..309078cba09 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091414.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091414.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=NN=C(c2ccccc2)C(=O)N1N CH$IUPAC: InChI=1S/C10H10N4O/c1-7-12-13-9(10(15)14(7)11)8-5-3-2-4-6-8/h2-6H,11H2,1H3 CH$LINK: CAS 41394-05-2 CH$LINK: INCHIKEY VHCNQEUWZYOAEV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004107; Organic compounds; Organoheterocyclic compounds; Triazines; 1,2,4-triazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091415.txt b/BAFG/MSBNK-BAFG-CSL2311091415.txt index b262bc08c84..c0827a78250 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091415.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091415.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=NN=C(c2ccccc2)C(=O)N1N CH$IUPAC: InChI=1S/C10H10N4O/c1-7-12-13-9(10(15)14(7)11)8-5-3-2-4-6-8/h2-6H,11H2,1H3 CH$LINK: CAS 41394-05-2 CH$LINK: INCHIKEY VHCNQEUWZYOAEV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004107; Organic compounds; Organoheterocyclic compounds; Triazines; 1,2,4-triazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091416.txt b/BAFG/MSBNK-BAFG-CSL2311091416.txt index b9992f629c2..d62c18c6874 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091416.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091416.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=NN=C(c2ccccc2)C(=O)N1N CH$IUPAC: InChI=1S/C10H10N4O/c1-7-12-13-9(10(15)14(7)11)8-5-3-2-4-6-8/h2-6H,11H2,1H3 CH$LINK: CAS 41394-05-2 CH$LINK: INCHIKEY VHCNQEUWZYOAEV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004107; Organic compounds; Organoheterocyclic compounds; Triazines; 1,2,4-triazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091417.txt b/BAFG/MSBNK-BAFG-CSL2311091417.txt index 3dfd675db7f..f30aaf81eea 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091417.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091417.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=NN=C(c2ccccc2)C(=O)N1N CH$IUPAC: InChI=1S/C10H10N4O/c1-7-12-13-9(10(15)14(7)11)8-5-3-2-4-6-8/h2-6H,11H2,1H3 CH$LINK: CAS 41394-05-2 CH$LINK: INCHIKEY VHCNQEUWZYOAEV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004107; Organic compounds; Organoheterocyclic compounds; Triazines; 1,2,4-triazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091418.txt b/BAFG/MSBNK-BAFG-CSL2311091418.txt index 43ee84993eb..d0d79bed2dc 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091418.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091418.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=NN=C(c2ccccc2)C(=O)N1N CH$IUPAC: InChI=1S/C10H10N4O/c1-7-12-13-9(10(15)14(7)11)8-5-3-2-4-6-8/h2-6H,11H2,1H3 CH$LINK: CAS 41394-05-2 CH$LINK: INCHIKEY VHCNQEUWZYOAEV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004107; Organic compounds; Organoheterocyclic compounds; Triazines; 1,2,4-triazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091419.txt b/BAFG/MSBNK-BAFG-CSL2311091419.txt index 280f3d299f6..9dbc6333963 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091419.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091419.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=NN=C(c2ccccc2)C(=O)N1N CH$IUPAC: InChI=1S/C10H10N4O/c1-7-12-13-9(10(15)14(7)11)8-5-3-2-4-6-8/h2-6H,11H2,1H3 CH$LINK: CAS 41394-05-2 CH$LINK: INCHIKEY VHCNQEUWZYOAEV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004107; Organic compounds; Organoheterocyclic compounds; Triazines; 1,2,4-triazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109142.txt b/BAFG/MSBNK-BAFG-CSL231109142.txt index 3b86db4c23c..94439fb554e 100644 --- a/BAFG/MSBNK-BAFG-CSL231109142.txt +++ b/BAFG/MSBNK-BAFG-CSL231109142.txt @@ -15,6 +15,7 @@ CH$SMILES: C[N+](C)(c1ccccc1)C CH$IUPAC: InChI=1S/C9H14N/c1-10(2,3)9-7-5-4-6-8-9/h4-8H,1-3H3/q+1 CH$LINK: CAS 3426-74-2 CH$LINK: INCHIKEY ZNEOHLHCKGUAEB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000284; Organic compounds; Benzenoids; Benzene and substituted derivatives; Aniline and substituted anilines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091420.txt b/BAFG/MSBNK-BAFG-CSL2311091420.txt index cb928115514..055524e9425 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091420.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091420.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=NN=C(c2ccccc2)C(=O)N1N CH$IUPAC: InChI=1S/C10H10N4O/c1-7-12-13-9(10(15)14(7)11)8-5-3-2-4-6-8/h2-6H,11H2,1H3 CH$LINK: CAS 41394-05-2 CH$LINK: INCHIKEY VHCNQEUWZYOAEV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004107; Organic compounds; Organoheterocyclic compounds; Triazines; 1,2,4-triazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091421.txt b/BAFG/MSBNK-BAFG-CSL2311091421.txt index 040c0e58147..e27a9104418 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091421.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091421.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=NN=C(c2ccccc2)C(=O)N1N CH$IUPAC: InChI=1S/C10H10N4O/c1-7-12-13-9(10(15)14(7)11)8-5-3-2-4-6-8/h2-6H,11H2,1H3 CH$LINK: CAS 41394-05-2 CH$LINK: INCHIKEY VHCNQEUWZYOAEV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004107; Organic compounds; Organoheterocyclic compounds; Triazines; 1,2,4-triazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091422.txt b/BAFG/MSBNK-BAFG-CSL2311091422.txt index 340b2582f71..a153561a4da 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091422.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091422.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=NN=C(c2ccccc2)C(=O)N1N CH$IUPAC: InChI=1S/C10H10N4O/c1-7-12-13-9(10(15)14(7)11)8-5-3-2-4-6-8/h2-6H,11H2,1H3 CH$LINK: CAS 41394-05-2 CH$LINK: INCHIKEY VHCNQEUWZYOAEV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004107; Organic compounds; Organoheterocyclic compounds; Triazines; 1,2,4-triazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091423.txt b/BAFG/MSBNK-BAFG-CSL2311091423.txt index 8e1f6c9918a..3cfb1d4f6af 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091423.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091423.txt @@ -15,6 +15,7 @@ CH$SMILES: OC(=O)c1ccc(O)cc1 CH$IUPAC: InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10) CH$LINK: CAS 99-96-7 CH$LINK: INCHIKEY FJKROLUGYXJWQN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091424.txt b/BAFG/MSBNK-BAFG-CSL2311091424.txt index b2127cf36b0..f211e35e32a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091424.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091424.txt @@ -15,6 +15,7 @@ CH$SMILES: OC(=O)c1ccc(O)cc1 CH$IUPAC: InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10) CH$LINK: CAS 99-96-7 CH$LINK: INCHIKEY FJKROLUGYXJWQN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091425.txt b/BAFG/MSBNK-BAFG-CSL2311091425.txt index 71851d0b22f..48e424c8e12 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091425.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091425.txt @@ -15,6 +15,7 @@ CH$SMILES: OC(=O)c1ccc(O)cc1 CH$IUPAC: InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10) CH$LINK: CAS 99-96-7 CH$LINK: INCHIKEY FJKROLUGYXJWQN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091426.txt b/BAFG/MSBNK-BAFG-CSL2311091426.txt index 09fb70ba9ce..5af0701d52d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091426.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091426.txt @@ -15,6 +15,7 @@ CH$SMILES: OC(=O)c1ccc(O)cc1 CH$IUPAC: InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10) CH$LINK: CAS 99-96-7 CH$LINK: INCHIKEY FJKROLUGYXJWQN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091427.txt b/BAFG/MSBNK-BAFG-CSL2311091427.txt index 6713f0db4e0..9793044d6f4 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091427.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091427.txt @@ -15,6 +15,7 @@ CH$SMILES: OC(=O)c1ccc(O)cc1 CH$IUPAC: InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10) CH$LINK: CAS 99-96-7 CH$LINK: INCHIKEY FJKROLUGYXJWQN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091428.txt b/BAFG/MSBNK-BAFG-CSL2311091428.txt index b88c3e83afe..94535d75663 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091428.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091428.txt @@ -15,6 +15,7 @@ CH$SMILES: OC(=O)c1ccc(O)cc1 CH$IUPAC: InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10) CH$LINK: CAS 99-96-7 CH$LINK: INCHIKEY FJKROLUGYXJWQN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091429.txt b/BAFG/MSBNK-BAFG-CSL2311091429.txt index f36beaccfed..8e0dc40a8ca 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091429.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091429.txt @@ -15,6 +15,7 @@ CH$SMILES: OC(=O)c1ccc(O)cc1 CH$IUPAC: InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10) CH$LINK: CAS 99-96-7 CH$LINK: INCHIKEY FJKROLUGYXJWQN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109143.txt b/BAFG/MSBNK-BAFG-CSL231109143.txt index 1a0657d18e9..7bab789569b 100644 --- a/BAFG/MSBNK-BAFG-CSL231109143.txt +++ b/BAFG/MSBNK-BAFG-CSL231109143.txt @@ -15,6 +15,7 @@ CH$SMILES: C[N+](C)(c1ccccc1)C CH$IUPAC: InChI=1S/C9H14N/c1-10(2,3)9-7-5-4-6-8-9/h4-8H,1-3H3/q+1 CH$LINK: CAS 3426-74-2 CH$LINK: INCHIKEY ZNEOHLHCKGUAEB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000284; Organic compounds; Benzenoids; Benzene and substituted derivatives; Aniline and substituted anilines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091430.txt b/BAFG/MSBNK-BAFG-CSL2311091430.txt index 5b99b611cea..46abc519e33 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091430.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091430.txt @@ -15,6 +15,7 @@ CH$SMILES: OC(=O)c1ccc(O)cc1 CH$IUPAC: InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10) CH$LINK: CAS 99-96-7 CH$LINK: INCHIKEY FJKROLUGYXJWQN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091431.txt b/BAFG/MSBNK-BAFG-CSL2311091431.txt index 50e2de434b5..e2245212311 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091431.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091431.txt @@ -15,6 +15,7 @@ CH$SMILES: OC(=O)c1ccc(O)cc1 CH$IUPAC: InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10) CH$LINK: CAS 99-96-7 CH$LINK: INCHIKEY FJKROLUGYXJWQN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091432.txt b/BAFG/MSBNK-BAFG-CSL2311091432.txt index 457d80989ca..d58765b9880 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091432.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091432.txt @@ -15,6 +15,7 @@ CH$SMILES: OC(=O)c1ccc(O)cc1 CH$IUPAC: InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10) CH$LINK: CAS 99-96-7 CH$LINK: INCHIKEY FJKROLUGYXJWQN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091433.txt b/BAFG/MSBNK-BAFG-CSL2311091433.txt index 6a1485fa8b7..f8bb9ed9ee2 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091433.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091433.txt @@ -15,6 +15,7 @@ CH$SMILES: OC(=O)c1ccc(O)cc1 CH$IUPAC: InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10) CH$LINK: CAS 99-96-7 CH$LINK: INCHIKEY FJKROLUGYXJWQN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091434.txt b/BAFG/MSBNK-BAFG-CSL2311091434.txt index eca4a505c3c..386718ec2e4 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091434.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091434.txt @@ -15,6 +15,7 @@ CH$SMILES: OC(=O)c1ccc(O)cc1 CH$IUPAC: InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10) CH$LINK: CAS 99-96-7 CH$LINK: INCHIKEY FJKROLUGYXJWQN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091435.txt b/BAFG/MSBNK-BAFG-CSL2311091435.txt index 037eafbc716..b73bb076f3c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091435.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091435.txt @@ -15,6 +15,7 @@ CH$SMILES: OC(=O)c1ccc(O)cc1 CH$IUPAC: InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10) CH$LINK: CAS 99-96-7 CH$LINK: INCHIKEY FJKROLUGYXJWQN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091436.txt b/BAFG/MSBNK-BAFG-CSL2311091436.txt index 8badb0b1aec..cfa6c472f99 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091436.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091436.txt @@ -15,6 +15,7 @@ CH$SMILES: OC(=O)c1ccc(O)cc1 CH$IUPAC: InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10) CH$LINK: CAS 99-96-7 CH$LINK: INCHIKEY FJKROLUGYXJWQN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091437.txt b/BAFG/MSBNK-BAFG-CSL2311091437.txt index 1d5fe82bd12..180c5373148 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091437.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091437.txt @@ -15,6 +15,7 @@ CH$SMILES: OC(=O)c1ccc(O)cc1 CH$IUPAC: InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10) CH$LINK: CAS 99-96-7 CH$LINK: INCHIKEY FJKROLUGYXJWQN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091438.txt b/BAFG/MSBNK-BAFG-CSL2311091438.txt index 141838d5307..e4c970d71be 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091438.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091438.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC1=CC=CC(=C1N(C(C)COC)C(=O)C(=O)O)C CH$IUPAC: InChI=1S/C15H21NO4/c1-5-12-8-6-7-10(2)13(12)16(11(3)9-20-4)14(17)15(18)19/h6-8,11H,5,9H2,1-4H3,(H,18,19) CH$LINK: CAS 152019-73-3 CH$LINK: INCHIKEY LNOOSYCKMKZOJB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091439.txt b/BAFG/MSBNK-BAFG-CSL2311091439.txt index 8295ee8af36..4b184194921 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091439.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091439.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC1=CC=CC(=C1N(C(C)COC)C(=O)C(=O)O)C CH$IUPAC: InChI=1S/C15H21NO4/c1-5-12-8-6-7-10(2)13(12)16(11(3)9-20-4)14(17)15(18)19/h6-8,11H,5,9H2,1-4H3,(H,18,19) CH$LINK: CAS 152019-73-3 CH$LINK: INCHIKEY LNOOSYCKMKZOJB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109144.txt b/BAFG/MSBNK-BAFG-CSL231109144.txt index 3f6468e156b..8e117d2caaa 100644 --- a/BAFG/MSBNK-BAFG-CSL231109144.txt +++ b/BAFG/MSBNK-BAFG-CSL231109144.txt @@ -15,6 +15,7 @@ CH$SMILES: C[N+](C)(c1ccccc1)C CH$IUPAC: InChI=1S/C9H14N/c1-10(2,3)9-7-5-4-6-8-9/h4-8H,1-3H3/q+1 CH$LINK: CAS 3426-74-2 CH$LINK: INCHIKEY ZNEOHLHCKGUAEB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000284; Organic compounds; Benzenoids; Benzene and substituted derivatives; Aniline and substituted anilines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091440.txt b/BAFG/MSBNK-BAFG-CSL2311091440.txt index 3019557ee9f..f0737adade8 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091440.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091440.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC1=CC=CC(=C1N(C(C)COC)C(=O)C(=O)O)C CH$IUPAC: InChI=1S/C15H21NO4/c1-5-12-8-6-7-10(2)13(12)16(11(3)9-20-4)14(17)15(18)19/h6-8,11H,5,9H2,1-4H3,(H,18,19) CH$LINK: CAS 152019-73-3 CH$LINK: INCHIKEY LNOOSYCKMKZOJB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091441.txt b/BAFG/MSBNK-BAFG-CSL2311091441.txt index 1dc5595ac01..486558d3afa 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091441.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091441.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC1=CC=CC(=C1N(C(C)COC)C(=O)C(=O)O)C CH$IUPAC: InChI=1S/C15H21NO4/c1-5-12-8-6-7-10(2)13(12)16(11(3)9-20-4)14(17)15(18)19/h6-8,11H,5,9H2,1-4H3,(H,18,19) CH$LINK: CAS 152019-73-3 CH$LINK: INCHIKEY LNOOSYCKMKZOJB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091442.txt b/BAFG/MSBNK-BAFG-CSL2311091442.txt index c78588d4561..2ab1bea1e57 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091442.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091442.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC1=CC=CC(=C1N(C(C)COC)C(=O)C(=O)O)C CH$IUPAC: InChI=1S/C15H21NO4/c1-5-12-8-6-7-10(2)13(12)16(11(3)9-20-4)14(17)15(18)19/h6-8,11H,5,9H2,1-4H3,(H,18,19) CH$LINK: CAS 152019-73-3 CH$LINK: INCHIKEY LNOOSYCKMKZOJB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091443.txt b/BAFG/MSBNK-BAFG-CSL2311091443.txt index 1fbf3011a7c..c8d88645632 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091443.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091443.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC1=CC=CC(=C1N(C(C)COC)C(=O)C(=O)O)C CH$IUPAC: InChI=1S/C15H21NO4/c1-5-12-8-6-7-10(2)13(12)16(11(3)9-20-4)14(17)15(18)19/h6-8,11H,5,9H2,1-4H3,(H,18,19) CH$LINK: CAS 152019-73-3 CH$LINK: INCHIKEY LNOOSYCKMKZOJB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091444.txt b/BAFG/MSBNK-BAFG-CSL2311091444.txt index 39b309dfe07..aa1e2f9fa38 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091444.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091444.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC1=CC=CC(=C1N(C(C)COC)C(=O)C(=O)O)C CH$IUPAC: InChI=1S/C15H21NO4/c1-5-12-8-6-7-10(2)13(12)16(11(3)9-20-4)14(17)15(18)19/h6-8,11H,5,9H2,1-4H3,(H,18,19) CH$LINK: CAS 152019-73-3 CH$LINK: INCHIKEY LNOOSYCKMKZOJB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091445.txt b/BAFG/MSBNK-BAFG-CSL2311091445.txt index 4a8a3ef0a37..762b34ab7be 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091445.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091445.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC1=CC=CC(=C1N(C(C)COC)C(=O)C(=O)O)C CH$IUPAC: InChI=1S/C15H21NO4/c1-5-12-8-6-7-10(2)13(12)16(11(3)9-20-4)14(17)15(18)19/h6-8,11H,5,9H2,1-4H3,(H,18,19) CH$LINK: CAS 152019-73-3 CH$LINK: INCHIKEY LNOOSYCKMKZOJB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091446.txt b/BAFG/MSBNK-BAFG-CSL2311091446.txt index 11455a0fc7e..c6ba4d7a4e4 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091446.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091446.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC1=CC=CC(=C1N(C(C)COC)C(=O)C(=O)O)C CH$IUPAC: InChI=1S/C15H21NO4/c1-5-12-8-6-7-10(2)13(12)16(11(3)9-20-4)14(17)15(18)19/h6-8,11H,5,9H2,1-4H3,(H,18,19) CH$LINK: CAS 152019-73-3 CH$LINK: INCHIKEY LNOOSYCKMKZOJB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091447.txt b/BAFG/MSBNK-BAFG-CSL2311091447.txt index c030e498cf8..590307f5cb3 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091447.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091447.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC1=CC=CC(=C1N(C(C)COC)C(=O)C(=O)O)C CH$IUPAC: InChI=1S/C15H21NO4/c1-5-12-8-6-7-10(2)13(12)16(11(3)9-20-4)14(17)15(18)19/h6-8,11H,5,9H2,1-4H3,(H,18,19) CH$LINK: CAS 152019-73-3 CH$LINK: INCHIKEY LNOOSYCKMKZOJB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091448.txt b/BAFG/MSBNK-BAFG-CSL2311091448.txt index e725ccfdd4b..9fbe1034962 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091448.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091448.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC1=CC=CC(=C1N(C(C)COC)C(=O)C(=O)O)C CH$IUPAC: InChI=1S/C15H21NO4/c1-5-12-8-6-7-10(2)13(12)16(11(3)9-20-4)14(17)15(18)19/h6-8,11H,5,9H2,1-4H3,(H,18,19) CH$LINK: CAS 152019-73-3 CH$LINK: INCHIKEY LNOOSYCKMKZOJB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091449.txt b/BAFG/MSBNK-BAFG-CSL2311091449.txt index ac16389b0cf..855fc288ff6 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091449.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091449.txt @@ -15,6 +15,7 @@ CH$SMILES: C1C(OC(S1)C(=O)O)N2C=C(C(=NC2=O)N)F CH$IUPAC: InChI=1S/C8H8FN3O4S/c9-3-1-12(8(15)11-5(3)10)4-2-17-7(16-4)6(13)14/h1,4,7H,2H2,(H,13,14)(H2,10,11,15) CH$LINK: CAS 1238210-10-0 CH$LINK: INCHIKEY GQHACZWRCOKKIZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003737; Organic compounds; Nucleosides, nucleotides, and analogues; Nucleoside and nucleotide analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109145.txt b/BAFG/MSBNK-BAFG-CSL231109145.txt index 85dcb5dc14a..5178f97eeb7 100644 --- a/BAFG/MSBNK-BAFG-CSL231109145.txt +++ b/BAFG/MSBNK-BAFG-CSL231109145.txt @@ -15,6 +15,7 @@ CH$SMILES: C[N+](C)(c1ccccc1)C CH$IUPAC: InChI=1S/C9H14N/c1-10(2,3)9-7-5-4-6-8-9/h4-8H,1-3H3/q+1 CH$LINK: CAS 3426-74-2 CH$LINK: INCHIKEY ZNEOHLHCKGUAEB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000284; Organic compounds; Benzenoids; Benzene and substituted derivatives; Aniline and substituted anilines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091450.txt b/BAFG/MSBNK-BAFG-CSL2311091450.txt index d2b2add58b5..bead20cb423 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091450.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091450.txt @@ -15,6 +15,7 @@ CH$SMILES: C1C(OC(S1)C(=O)O)N2C=C(C(=NC2=O)N)F CH$IUPAC: InChI=1S/C8H8FN3O4S/c9-3-1-12(8(15)11-5(3)10)4-2-17-7(16-4)6(13)14/h1,4,7H,2H2,(H,13,14)(H2,10,11,15) CH$LINK: CAS 1238210-10-0 CH$LINK: INCHIKEY GQHACZWRCOKKIZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003737; Organic compounds; Nucleosides, nucleotides, and analogues; Nucleoside and nucleotide analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091451.txt b/BAFG/MSBNK-BAFG-CSL2311091451.txt index 8d68594a136..badcc09ee11 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091451.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091451.txt @@ -15,6 +15,7 @@ CH$SMILES: C1C(OC(S1)C(=O)O)N2C=C(C(=NC2=O)N)F CH$IUPAC: InChI=1S/C8H8FN3O4S/c9-3-1-12(8(15)11-5(3)10)4-2-17-7(16-4)6(13)14/h1,4,7H,2H2,(H,13,14)(H2,10,11,15) CH$LINK: CAS 1238210-10-0 CH$LINK: INCHIKEY GQHACZWRCOKKIZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003737; Organic compounds; Nucleosides, nucleotides, and analogues; Nucleoside and nucleotide analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091452.txt b/BAFG/MSBNK-BAFG-CSL2311091452.txt index 10e09b1b434..6d8f310956e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091452.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091452.txt @@ -15,6 +15,7 @@ CH$SMILES: C1C(OC(S1)C(=O)O)N2C=C(C(=NC2=O)N)F CH$IUPAC: InChI=1S/C8H8FN3O4S/c9-3-1-12(8(15)11-5(3)10)4-2-17-7(16-4)6(13)14/h1,4,7H,2H2,(H,13,14)(H2,10,11,15) CH$LINK: CAS 1238210-10-0 CH$LINK: INCHIKEY GQHACZWRCOKKIZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003737; Organic compounds; Nucleosides, nucleotides, and analogues; Nucleoside and nucleotide analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091453.txt b/BAFG/MSBNK-BAFG-CSL2311091453.txt index ebd2f478a58..8483386d33b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091453.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091453.txt @@ -15,6 +15,7 @@ CH$SMILES: C1C(OC(S1)C(=O)O)N2C=C(C(=NC2=O)N)F CH$IUPAC: InChI=1S/C8H8FN3O4S/c9-3-1-12(8(15)11-5(3)10)4-2-17-7(16-4)6(13)14/h1,4,7H,2H2,(H,13,14)(H2,10,11,15) CH$LINK: CAS 1238210-10-0 CH$LINK: INCHIKEY GQHACZWRCOKKIZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003737; Organic compounds; Nucleosides, nucleotides, and analogues; Nucleoside and nucleotide analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091454.txt b/BAFG/MSBNK-BAFG-CSL2311091454.txt index 28359936342..0b73347986e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091454.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091454.txt @@ -15,6 +15,7 @@ CH$SMILES: C1C(OC(S1)C(=O)O)N2C=C(C(=NC2=O)N)F CH$IUPAC: InChI=1S/C8H8FN3O4S/c9-3-1-12(8(15)11-5(3)10)4-2-17-7(16-4)6(13)14/h1,4,7H,2H2,(H,13,14)(H2,10,11,15) CH$LINK: CAS 1238210-10-0 CH$LINK: INCHIKEY GQHACZWRCOKKIZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003737; Organic compounds; Nucleosides, nucleotides, and analogues; Nucleoside and nucleotide analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091455.txt b/BAFG/MSBNK-BAFG-CSL2311091455.txt index 1bd79a584ac..fba794dd2f1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091455.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091455.txt @@ -15,6 +15,7 @@ CH$SMILES: C1C(OC(S1)C(=O)O)N2C=C(C(=NC2=O)N)F CH$IUPAC: InChI=1S/C8H8FN3O4S/c9-3-1-12(8(15)11-5(3)10)4-2-17-7(16-4)6(13)14/h1,4,7H,2H2,(H,13,14)(H2,10,11,15) CH$LINK: CAS 1238210-10-0 CH$LINK: INCHIKEY GQHACZWRCOKKIZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003737; Organic compounds; Nucleosides, nucleotides, and analogues; Nucleoside and nucleotide analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091456.txt b/BAFG/MSBNK-BAFG-CSL2311091456.txt index 8f60f98738a..3f4b798ac0e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091456.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091456.txt @@ -15,6 +15,7 @@ CH$SMILES: C1C(OC(S1)C(=O)O)N2C=C(C(=NC2=O)N)F CH$IUPAC: InChI=1S/C8H8FN3O4S/c9-3-1-12(8(15)11-5(3)10)4-2-17-7(16-4)6(13)14/h1,4,7H,2H2,(H,13,14)(H2,10,11,15) CH$LINK: CAS 1238210-10-0 CH$LINK: INCHIKEY GQHACZWRCOKKIZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003737; Organic compounds; Nucleosides, nucleotides, and analogues; Nucleoside and nucleotide analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091457.txt b/BAFG/MSBNK-BAFG-CSL2311091457.txt index 5e169957680..49dfc9b40f4 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091457.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091457.txt @@ -15,6 +15,7 @@ CH$SMILES: C1C(OC(S1)C(=O)O)N2C=C(C(=NC2=O)N)F CH$IUPAC: InChI=1S/C8H8FN3O4S/c9-3-1-12(8(15)11-5(3)10)4-2-17-7(16-4)6(13)14/h1,4,7H,2H2,(H,13,14)(H2,10,11,15) CH$LINK: CAS 1238210-10-0 CH$LINK: INCHIKEY GQHACZWRCOKKIZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003737; Organic compounds; Nucleosides, nucleotides, and analogues; Nucleoside and nucleotide analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091458.txt b/BAFG/MSBNK-BAFG-CSL2311091458.txt index 0e6afbbb547..3415180a1c9 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091458.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091458.txt @@ -15,6 +15,7 @@ CH$SMILES: C1C(OC(S1)C(=O)O)N2C=C(C(=NC2=O)N)F CH$IUPAC: InChI=1S/C8H8FN3O4S/c9-3-1-12(8(15)11-5(3)10)4-2-17-7(16-4)6(13)14/h1,4,7H,2H2,(H,13,14)(H2,10,11,15) CH$LINK: CAS 1238210-10-0 CH$LINK: INCHIKEY GQHACZWRCOKKIZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003737; Organic compounds; Nucleosides, nucleotides, and analogues; Nucleoside and nucleotide analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091459.txt b/BAFG/MSBNK-BAFG-CSL2311091459.txt index 039d05810b6..056ed64d347 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091459.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091459.txt @@ -15,6 +15,7 @@ CH$SMILES: C1C(OC(S1)C(=O)O)N2C=C(C(=NC2=O)N)F CH$IUPAC: InChI=1S/C8H8FN3O4S/c9-3-1-12(8(15)11-5(3)10)4-2-17-7(16-4)6(13)14/h1,4,7H,2H2,(H,13,14)(H2,10,11,15) CH$LINK: CAS 1238210-10-0 CH$LINK: INCHIKEY GQHACZWRCOKKIZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003737; Organic compounds; Nucleosides, nucleotides, and analogues; Nucleoside and nucleotide analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109146.txt b/BAFG/MSBNK-BAFG-CSL231109146.txt index 521b98d3ff0..37bcfd44d82 100644 --- a/BAFG/MSBNK-BAFG-CSL231109146.txt +++ b/BAFG/MSBNK-BAFG-CSL231109146.txt @@ -15,6 +15,7 @@ CH$SMILES: C[N+](C)(c1ccccc1)C CH$IUPAC: InChI=1S/C9H14N/c1-10(2,3)9-7-5-4-6-8-9/h4-8H,1-3H3/q+1 CH$LINK: CAS 3426-74-2 CH$LINK: INCHIKEY ZNEOHLHCKGUAEB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000284; Organic compounds; Benzenoids; Benzene and substituted derivatives; Aniline and substituted anilines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091460.txt b/BAFG/MSBNK-BAFG-CSL2311091460.txt index 6a05c97c578..7a3984e477b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091460.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091460.txt @@ -15,6 +15,7 @@ CH$SMILES: C1C(OC(S1)C(=O)O)N2C=C(C(=NC2=O)N)F CH$IUPAC: InChI=1S/C8H8FN3O4S/c9-3-1-12(8(15)11-5(3)10)4-2-17-7(16-4)6(13)14/h1,4,7H,2H2,(H,13,14)(H2,10,11,15) CH$LINK: CAS 1238210-10-0 CH$LINK: INCHIKEY GQHACZWRCOKKIZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003737; Organic compounds; Nucleosides, nucleotides, and analogues; Nucleoside and nucleotide analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091461.txt b/BAFG/MSBNK-BAFG-CSL2311091461.txt index 3edc4c94fd1..2b2609b5a33 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091461.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091461.txt @@ -15,6 +15,7 @@ CH$SMILES: C1C(OC(S1)C(=O)O)N2C=C(C(=NC2=O)N)F CH$IUPAC: InChI=1S/C8H8FN3O4S/c9-3-1-12(8(15)11-5(3)10)4-2-17-7(16-4)6(13)14/h1,4,7H,2H2,(H,13,14)(H2,10,11,15) CH$LINK: CAS 1238210-10-0 CH$LINK: INCHIKEY GQHACZWRCOKKIZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003737; Organic compounds; Nucleosides, nucleotides, and analogues; Nucleoside and nucleotide analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091462.txt b/BAFG/MSBNK-BAFG-CSL2311091462.txt index c9e28c8f392..135a8f73d5d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091462.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091462.txt @@ -15,6 +15,7 @@ CH$SMILES: C1C(OC(S1)C(=O)O)N2C=C(C(=NC2=O)N)F CH$IUPAC: InChI=1S/C8H8FN3O4S/c9-3-1-12(8(15)11-5(3)10)4-2-17-7(16-4)6(13)14/h1,4,7H,2H2,(H,13,14)(H2,10,11,15) CH$LINK: CAS 1238210-10-0 CH$LINK: INCHIKEY GQHACZWRCOKKIZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003737; Organic compounds; Nucleosides, nucleotides, and analogues; Nucleoside and nucleotide analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091463.txt b/BAFG/MSBNK-BAFG-CSL2311091463.txt index 8798ad72641..06359aafa27 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091463.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091463.txt @@ -15,6 +15,7 @@ CH$SMILES: C1C(OC(S1)C(=O)O)N2C=C(C(=NC2=O)N)F CH$IUPAC: InChI=1S/C8H8FN3O4S/c9-3-1-12(8(15)11-5(3)10)4-2-17-7(16-4)6(13)14/h1,4,7H,2H2,(H,13,14)(H2,10,11,15) CH$LINK: CAS 1238210-10-0 CH$LINK: INCHIKEY GQHACZWRCOKKIZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003737; Organic compounds; Nucleosides, nucleotides, and analogues; Nucleoside and nucleotide analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091464.txt b/BAFG/MSBNK-BAFG-CSL2311091464.txt index aa52c851b3b..a6d91e8f00a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091464.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091464.txt @@ -15,6 +15,7 @@ CH$SMILES: C1C(OC(S1)C(=O)O)N2C=C(C(=NC2=O)N)F CH$IUPAC: InChI=1S/C8H8FN3O4S/c9-3-1-12(8(15)11-5(3)10)4-2-17-7(16-4)6(13)14/h1,4,7H,2H2,(H,13,14)(H2,10,11,15) CH$LINK: CAS 1238210-10-0 CH$LINK: INCHIKEY GQHACZWRCOKKIZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003737; Organic compounds; Nucleosides, nucleotides, and analogues; Nucleoside and nucleotide analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091465.txt b/BAFG/MSBNK-BAFG-CSL2311091465.txt index d3909674f5e..6fe5556a052 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091465.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091465.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCc1nc(c(n1Cc2ccc(cc2)c3ccccc3c4n[nH]nn4)CO)Cl CH$IUPAC: InChI=1S/C22H23ClN6O/c1-2-3-8-20-24-21(23)19(14-30)29(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-25-27-28-26-22/h4-7,9-12,30H,2-3,8,13-14H2,1H3,(H,25,26,27,28) CH$LINK: CAS 114798-26-4 CH$LINK: INCHIKEY PSIFNNKUMBGKDQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091466.txt b/BAFG/MSBNK-BAFG-CSL2311091466.txt index 31512d6d4d2..6942e41f512 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091466.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091466.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCc1nc(c(n1Cc2ccc(cc2)c3ccccc3c4n[nH]nn4)CO)Cl CH$IUPAC: InChI=1S/C22H23ClN6O/c1-2-3-8-20-24-21(23)19(14-30)29(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-25-27-28-26-22/h4-7,9-12,30H,2-3,8,13-14H2,1H3,(H,25,26,27,28) CH$LINK: CAS 114798-26-4 CH$LINK: INCHIKEY PSIFNNKUMBGKDQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091467.txt b/BAFG/MSBNK-BAFG-CSL2311091467.txt index 7c8c8d0cc82..5c6ffbbd1de 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091467.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091467.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCc1nc(c(n1Cc2ccc(cc2)c3ccccc3c4n[nH]nn4)CO)Cl CH$IUPAC: InChI=1S/C22H23ClN6O/c1-2-3-8-20-24-21(23)19(14-30)29(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-25-27-28-26-22/h4-7,9-12,30H,2-3,8,13-14H2,1H3,(H,25,26,27,28) CH$LINK: CAS 114798-26-4 CH$LINK: INCHIKEY PSIFNNKUMBGKDQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091468.txt b/BAFG/MSBNK-BAFG-CSL2311091468.txt index e781e8a74f6..54e50ff1738 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091468.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091468.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCc1nc(c(n1Cc2ccc(cc2)c3ccccc3c4n[nH]nn4)CO)Cl CH$IUPAC: InChI=1S/C22H23ClN6O/c1-2-3-8-20-24-21(23)19(14-30)29(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-25-27-28-26-22/h4-7,9-12,30H,2-3,8,13-14H2,1H3,(H,25,26,27,28) CH$LINK: CAS 114798-26-4 CH$LINK: INCHIKEY PSIFNNKUMBGKDQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091469.txt b/BAFG/MSBNK-BAFG-CSL2311091469.txt index ea5f18cdc38..19ea7fed35c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091469.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091469.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCc1nc(c(n1Cc2ccc(cc2)c3ccccc3c4n[nH]nn4)CO)Cl CH$IUPAC: InChI=1S/C22H23ClN6O/c1-2-3-8-20-24-21(23)19(14-30)29(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-25-27-28-26-22/h4-7,9-12,30H,2-3,8,13-14H2,1H3,(H,25,26,27,28) CH$LINK: CAS 114798-26-4 CH$LINK: INCHIKEY PSIFNNKUMBGKDQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109147.txt b/BAFG/MSBNK-BAFG-CSL231109147.txt index 7b772f85eaa..909dc25fe44 100644 --- a/BAFG/MSBNK-BAFG-CSL231109147.txt +++ b/BAFG/MSBNK-BAFG-CSL231109147.txt @@ -15,6 +15,7 @@ CH$SMILES: C[N+](C)(c1ccccc1)C CH$IUPAC: InChI=1S/C9H14N/c1-10(2,3)9-7-5-4-6-8-9/h4-8H,1-3H3/q+1 CH$LINK: CAS 3426-74-2 CH$LINK: INCHIKEY ZNEOHLHCKGUAEB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000284; Organic compounds; Benzenoids; Benzene and substituted derivatives; Aniline and substituted anilines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091470.txt b/BAFG/MSBNK-BAFG-CSL2311091470.txt index 4bccf394f24..c1e29fc819d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091470.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091470.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCc1nc(c(n1Cc2ccc(cc2)c3ccccc3c4n[nH]nn4)CO)Cl CH$IUPAC: InChI=1S/C22H23ClN6O/c1-2-3-8-20-24-21(23)19(14-30)29(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-25-27-28-26-22/h4-7,9-12,30H,2-3,8,13-14H2,1H3,(H,25,26,27,28) CH$LINK: CAS 114798-26-4 CH$LINK: INCHIKEY PSIFNNKUMBGKDQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091471.txt b/BAFG/MSBNK-BAFG-CSL2311091471.txt index 9aa6d810505..a07098d82de 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091471.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091471.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCc1nc(c(n1Cc2ccc(cc2)c3ccccc3c4n[nH]nn4)CO)Cl CH$IUPAC: InChI=1S/C22H23ClN6O/c1-2-3-8-20-24-21(23)19(14-30)29(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-25-27-28-26-22/h4-7,9-12,30H,2-3,8,13-14H2,1H3,(H,25,26,27,28) CH$LINK: CAS 114798-26-4 CH$LINK: INCHIKEY PSIFNNKUMBGKDQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091472.txt b/BAFG/MSBNK-BAFG-CSL2311091472.txt index a8daa8b7696..72f6358284e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091472.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091472.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCc1nc(c(n1Cc2ccc(cc2)c3ccccc3c4n[nH]nn4)CO)Cl CH$IUPAC: InChI=1S/C22H23ClN6O/c1-2-3-8-20-24-21(23)19(14-30)29(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-25-27-28-26-22/h4-7,9-12,30H,2-3,8,13-14H2,1H3,(H,25,26,27,28) CH$LINK: CAS 114798-26-4 CH$LINK: INCHIKEY PSIFNNKUMBGKDQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091473.txt b/BAFG/MSBNK-BAFG-CSL2311091473.txt index fbcd4ce75b4..61a632114c6 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091473.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091473.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCc1nc(c(n1Cc2ccc(cc2)c3ccccc3c4n[nH]nn4)CO)Cl CH$IUPAC: InChI=1S/C22H23ClN6O/c1-2-3-8-20-24-21(23)19(14-30)29(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-25-27-28-26-22/h4-7,9-12,30H,2-3,8,13-14H2,1H3,(H,25,26,27,28) CH$LINK: CAS 114798-26-4 CH$LINK: INCHIKEY PSIFNNKUMBGKDQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091474.txt b/BAFG/MSBNK-BAFG-CSL2311091474.txt index 5511b0620d3..04a49ea897b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091474.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091474.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCc1nc(c(n1Cc2ccc(cc2)c3ccccc3c4n[nH]nn4)CO)Cl CH$IUPAC: InChI=1S/C22H23ClN6O/c1-2-3-8-20-24-21(23)19(14-30)29(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-25-27-28-26-22/h4-7,9-12,30H,2-3,8,13-14H2,1H3,(H,25,26,27,28) CH$LINK: CAS 114798-26-4 CH$LINK: INCHIKEY PSIFNNKUMBGKDQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091475.txt b/BAFG/MSBNK-BAFG-CSL2311091475.txt index d93a5fc7a2a..12c940b8782 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091475.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091475.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCc1nc(c(n1Cc2ccc(cc2)c3ccccc3c4n[nH]nn4)CO)Cl CH$IUPAC: InChI=1S/C22H23ClN6O/c1-2-3-8-20-24-21(23)19(14-30)29(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-25-27-28-26-22/h4-7,9-12,30H,2-3,8,13-14H2,1H3,(H,25,26,27,28) CH$LINK: CAS 114798-26-4 CH$LINK: INCHIKEY PSIFNNKUMBGKDQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091476.txt b/BAFG/MSBNK-BAFG-CSL2311091476.txt index 9f554a34419..e199338b9f1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091476.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091476.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCc1nc(c(n1Cc2ccc(cc2)c3ccccc3c4n[nH]nn4)CO)Cl CH$IUPAC: InChI=1S/C22H23ClN6O/c1-2-3-8-20-24-21(23)19(14-30)29(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-25-27-28-26-22/h4-7,9-12,30H,2-3,8,13-14H2,1H3,(H,25,26,27,28) CH$LINK: CAS 114798-26-4 CH$LINK: INCHIKEY PSIFNNKUMBGKDQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091477.txt b/BAFG/MSBNK-BAFG-CSL2311091477.txt index 9e7e134c002..f3e91d6e3f8 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091477.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091477.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCc1nc(c(n1Cc2ccc(cc2)c3ccccc3c4n[nH]nn4)CO)Cl CH$IUPAC: InChI=1S/C22H23ClN6O/c1-2-3-8-20-24-21(23)19(14-30)29(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-25-27-28-26-22/h4-7,9-12,30H,2-3,8,13-14H2,1H3,(H,25,26,27,28) CH$LINK: CAS 114798-26-4 CH$LINK: INCHIKEY PSIFNNKUMBGKDQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091478.txt b/BAFG/MSBNK-BAFG-CSL2311091478.txt index 8eb84039d22..27382de43d2 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091478.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091478.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCc1nc(c(n1Cc2ccc(cc2)c3ccccc3c4n[nH]nn4)CO)Cl CH$IUPAC: InChI=1S/C22H23ClN6O/c1-2-3-8-20-24-21(23)19(14-30)29(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-25-27-28-26-22/h4-7,9-12,30H,2-3,8,13-14H2,1H3,(H,25,26,27,28) CH$LINK: CAS 114798-26-4 CH$LINK: INCHIKEY PSIFNNKUMBGKDQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091479.txt b/BAFG/MSBNK-BAFG-CSL2311091479.txt index bdafaa57548..8ee75d2abb9 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091479.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091479.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCc1nc(c(n1Cc2ccc(cc2)c3ccccc3c4n[nH]nn4)CO)Cl CH$IUPAC: InChI=1S/C22H23ClN6O/c1-2-3-8-20-24-21(23)19(14-30)29(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-25-27-28-26-22/h4-7,9-12,30H,2-3,8,13-14H2,1H3,(H,25,26,27,28) CH$LINK: CAS 114798-26-4 CH$LINK: INCHIKEY PSIFNNKUMBGKDQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109148.txt b/BAFG/MSBNK-BAFG-CSL231109148.txt index 41c9c3f5b8c..4bd8b57cbf7 100644 --- a/BAFG/MSBNK-BAFG-CSL231109148.txt +++ b/BAFG/MSBNK-BAFG-CSL231109148.txt @@ -15,6 +15,7 @@ CH$SMILES: C[N+](C)(c1ccccc1)C CH$IUPAC: InChI=1S/C9H14N/c1-10(2,3)9-7-5-4-6-8-9/h4-8H,1-3H3/q+1 CH$LINK: CAS 3426-74-2 CH$LINK: INCHIKEY ZNEOHLHCKGUAEB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000284; Organic compounds; Benzenoids; Benzene and substituted derivatives; Aniline and substituted anilines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091480.txt b/BAFG/MSBNK-BAFG-CSL2311091480.txt index 9209258a246..72888944a30 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091480.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091480.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCc1nc(c(n1Cc2ccc(cc2)c3ccccc3c4n[nH]nn4)CO)Cl CH$IUPAC: InChI=1S/C22H23ClN6O/c1-2-3-8-20-24-21(23)19(14-30)29(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-25-27-28-26-22/h4-7,9-12,30H,2-3,8,13-14H2,1H3,(H,25,26,27,28) CH$LINK: CAS 114798-26-4 CH$LINK: INCHIKEY PSIFNNKUMBGKDQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091481.txt b/BAFG/MSBNK-BAFG-CSL2311091481.txt index 566d97304a2..63407254afc 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091481.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091481.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cc2n[nH]nc2cc1C CH$IUPAC: InChI=1S/C8H9N3/c1-5-3-7-8(4-6(5)2)10-11-9-7/h3-4H,1-2H3,(H,9,10,11) CH$LINK: CAS 4184-79-6 CH$LINK: INCHIKEY MVPKIPGHRNIOPT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000315; Organic compounds; Organoheterocyclic compounds; Benzotriazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091482.txt b/BAFG/MSBNK-BAFG-CSL2311091482.txt index eb45a3b24c4..2f9ddbaf1da 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091482.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091482.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cc2n[nH]nc2cc1C CH$IUPAC: InChI=1S/C8H9N3/c1-5-3-7-8(4-6(5)2)10-11-9-7/h3-4H,1-2H3,(H,9,10,11) CH$LINK: CAS 4184-79-6 CH$LINK: INCHIKEY MVPKIPGHRNIOPT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000315; Organic compounds; Organoheterocyclic compounds; Benzotriazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091483.txt b/BAFG/MSBNK-BAFG-CSL2311091483.txt index 2e21eb3deda..79fca671765 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091483.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091483.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cc2n[nH]nc2cc1C CH$IUPAC: InChI=1S/C8H9N3/c1-5-3-7-8(4-6(5)2)10-11-9-7/h3-4H,1-2H3,(H,9,10,11) CH$LINK: CAS 4184-79-6 CH$LINK: INCHIKEY MVPKIPGHRNIOPT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000315; Organic compounds; Organoheterocyclic compounds; Benzotriazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091484.txt b/BAFG/MSBNK-BAFG-CSL2311091484.txt index ce6dcc532d0..e86f8103444 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091484.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091484.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cc2n[nH]nc2cc1C CH$IUPAC: InChI=1S/C8H9N3/c1-5-3-7-8(4-6(5)2)10-11-9-7/h3-4H,1-2H3,(H,9,10,11) CH$LINK: CAS 4184-79-6 CH$LINK: INCHIKEY MVPKIPGHRNIOPT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000315; Organic compounds; Organoheterocyclic compounds; Benzotriazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091485.txt b/BAFG/MSBNK-BAFG-CSL2311091485.txt index 587c719eeab..a9de3dd183a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091485.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091485.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cc2n[nH]nc2cc1C CH$IUPAC: InChI=1S/C8H9N3/c1-5-3-7-8(4-6(5)2)10-11-9-7/h3-4H,1-2H3,(H,9,10,11) CH$LINK: CAS 4184-79-6 CH$LINK: INCHIKEY MVPKIPGHRNIOPT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000315; Organic compounds; Organoheterocyclic compounds; Benzotriazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091486.txt b/BAFG/MSBNK-BAFG-CSL2311091486.txt index ef2f82292d4..b2acabc15a0 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091486.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091486.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cc2n[nH]nc2cc1C CH$IUPAC: InChI=1S/C8H9N3/c1-5-3-7-8(4-6(5)2)10-11-9-7/h3-4H,1-2H3,(H,9,10,11) CH$LINK: CAS 4184-79-6 CH$LINK: INCHIKEY MVPKIPGHRNIOPT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000315; Organic compounds; Organoheterocyclic compounds; Benzotriazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091487.txt b/BAFG/MSBNK-BAFG-CSL2311091487.txt index 5713d9d71b0..fa97843417e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091487.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091487.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cc2n[nH]nc2cc1C CH$IUPAC: InChI=1S/C8H9N3/c1-5-3-7-8(4-6(5)2)10-11-9-7/h3-4H,1-2H3,(H,9,10,11) CH$LINK: CAS 4184-79-6 CH$LINK: INCHIKEY MVPKIPGHRNIOPT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000315; Organic compounds; Organoheterocyclic compounds; Benzotriazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091488.txt b/BAFG/MSBNK-BAFG-CSL2311091488.txt index e95957d8530..574aa39ac31 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091488.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091488.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cc2n[nH]nc2cc1C CH$IUPAC: InChI=1S/C8H9N3/c1-5-3-7-8(4-6(5)2)10-11-9-7/h3-4H,1-2H3,(H,9,10,11) CH$LINK: CAS 4184-79-6 CH$LINK: INCHIKEY MVPKIPGHRNIOPT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000315; Organic compounds; Organoheterocyclic compounds; Benzotriazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091489.txt b/BAFG/MSBNK-BAFG-CSL2311091489.txt index ee31741c42d..0b22d8bec01 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091489.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091489.txt @@ -15,6 +15,7 @@ CH$SMILES: N[S](=O)(=O)c1cc(C(O)=O)c(NCc2occc2)cc1Cl CH$IUPAC: InChI=1S/C12H11ClN2O5S/c13-9-5-10(15-6-7-2-1-3-20-7)8(12(16)17)4-11(9)21(14,18)19/h1-5,15H,6H2,(H,16,17)(H2,14,18,19) CH$LINK: CAS 54-31-9 CH$LINK: INCHIKEY ZZUFCTLCJUWOSV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109149.txt b/BAFG/MSBNK-BAFG-CSL231109149.txt index 57f8d47d589..26a19bc237c 100644 --- a/BAFG/MSBNK-BAFG-CSL231109149.txt +++ b/BAFG/MSBNK-BAFG-CSL231109149.txt @@ -15,6 +15,7 @@ CH$SMILES: C[N+](C)(c1ccccc1)C CH$IUPAC: InChI=1S/C9H14N/c1-10(2,3)9-7-5-4-6-8-9/h4-8H,1-3H3/q+1 CH$LINK: CAS 3426-74-2 CH$LINK: INCHIKEY ZNEOHLHCKGUAEB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000284; Organic compounds; Benzenoids; Benzene and substituted derivatives; Aniline and substituted anilines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091490.txt b/BAFG/MSBNK-BAFG-CSL2311091490.txt index 2c193af053c..f0b9eddc0e9 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091490.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091490.txt @@ -15,6 +15,7 @@ CH$SMILES: N[S](=O)(=O)c1cc(C(O)=O)c(NCc2occc2)cc1Cl CH$IUPAC: InChI=1S/C12H11ClN2O5S/c13-9-5-10(15-6-7-2-1-3-20-7)8(12(16)17)4-11(9)21(14,18)19/h1-5,15H,6H2,(H,16,17)(H2,14,18,19) CH$LINK: CAS 54-31-9 CH$LINK: INCHIKEY ZZUFCTLCJUWOSV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091491.txt b/BAFG/MSBNK-BAFG-CSL2311091491.txt index 095b881ec6b..c3ca1f03253 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091491.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091491.txt @@ -15,6 +15,7 @@ CH$SMILES: N[S](=O)(=O)c1cc(C(O)=O)c(NCc2occc2)cc1Cl CH$IUPAC: InChI=1S/C12H11ClN2O5S/c13-9-5-10(15-6-7-2-1-3-20-7)8(12(16)17)4-11(9)21(14,18)19/h1-5,15H,6H2,(H,16,17)(H2,14,18,19) CH$LINK: CAS 54-31-9 CH$LINK: INCHIKEY ZZUFCTLCJUWOSV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091492.txt b/BAFG/MSBNK-BAFG-CSL2311091492.txt index ce6e663b424..f46e9fe9d8d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091492.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091492.txt @@ -15,6 +15,7 @@ CH$SMILES: N[S](=O)(=O)c1cc(C(O)=O)c(NCc2occc2)cc1Cl CH$IUPAC: InChI=1S/C12H11ClN2O5S/c13-9-5-10(15-6-7-2-1-3-20-7)8(12(16)17)4-11(9)21(14,18)19/h1-5,15H,6H2,(H,16,17)(H2,14,18,19) CH$LINK: CAS 54-31-9 CH$LINK: INCHIKEY ZZUFCTLCJUWOSV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091493.txt b/BAFG/MSBNK-BAFG-CSL2311091493.txt index 8a75a4763dc..7bcdab26ab4 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091493.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091493.txt @@ -15,6 +15,7 @@ CH$SMILES: N[S](=O)(=O)c1cc(C(O)=O)c(NCc2occc2)cc1Cl CH$IUPAC: InChI=1S/C12H11ClN2O5S/c13-9-5-10(15-6-7-2-1-3-20-7)8(12(16)17)4-11(9)21(14,18)19/h1-5,15H,6H2,(H,16,17)(H2,14,18,19) CH$LINK: CAS 54-31-9 CH$LINK: INCHIKEY ZZUFCTLCJUWOSV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091494.txt b/BAFG/MSBNK-BAFG-CSL2311091494.txt index 4474229dda6..f5d35958d55 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091494.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091494.txt @@ -15,6 +15,7 @@ CH$SMILES: N[S](=O)(=O)c1cc(C(O)=O)c(NCc2occc2)cc1Cl CH$IUPAC: InChI=1S/C12H11ClN2O5S/c13-9-5-10(15-6-7-2-1-3-20-7)8(12(16)17)4-11(9)21(14,18)19/h1-5,15H,6H2,(H,16,17)(H2,14,18,19) CH$LINK: CAS 54-31-9 CH$LINK: INCHIKEY ZZUFCTLCJUWOSV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091495.txt b/BAFG/MSBNK-BAFG-CSL2311091495.txt index 213f213c801..2706d3fb099 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091495.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091495.txt @@ -15,6 +15,7 @@ CH$SMILES: N[S](=O)(=O)c1cc(C(O)=O)c(NCc2occc2)cc1Cl CH$IUPAC: InChI=1S/C12H11ClN2O5S/c13-9-5-10(15-6-7-2-1-3-20-7)8(12(16)17)4-11(9)21(14,18)19/h1-5,15H,6H2,(H,16,17)(H2,14,18,19) CH$LINK: CAS 54-31-9 CH$LINK: INCHIKEY ZZUFCTLCJUWOSV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091496.txt b/BAFG/MSBNK-BAFG-CSL2311091496.txt index 4fd8f25aee9..caf69c91194 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091496.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091496.txt @@ -15,6 +15,7 @@ CH$SMILES: N[S](=O)(=O)c1cc(C(O)=O)c(NCc2occc2)cc1Cl CH$IUPAC: InChI=1S/C12H11ClN2O5S/c13-9-5-10(15-6-7-2-1-3-20-7)8(12(16)17)4-11(9)21(14,18)19/h1-5,15H,6H2,(H,16,17)(H2,14,18,19) CH$LINK: CAS 54-31-9 CH$LINK: INCHIKEY ZZUFCTLCJUWOSV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091497.txt b/BAFG/MSBNK-BAFG-CSL2311091497.txt index 0c6cfd7e407..422d50f1965 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091497.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091497.txt @@ -15,6 +15,7 @@ CH$SMILES: N[S](=O)(=O)c1cc(C(O)=O)c(NCc2occc2)cc1Cl CH$IUPAC: InChI=1S/C12H11ClN2O5S/c13-9-5-10(15-6-7-2-1-3-20-7)8(12(16)17)4-11(9)21(14,18)19/h1-5,15H,6H2,(H,16,17)(H2,14,18,19) CH$LINK: CAS 54-31-9 CH$LINK: INCHIKEY ZZUFCTLCJUWOSV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091498.txt b/BAFG/MSBNK-BAFG-CSL2311091498.txt index 34ac6ae3c6c..13db923d5ed 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091498.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091498.txt @@ -15,6 +15,7 @@ CH$SMILES: N[S](=O)(=O)c1cc(C(O)=O)c(NCc2occc2)cc1Cl CH$IUPAC: InChI=1S/C12H11ClN2O5S/c13-9-5-10(15-6-7-2-1-3-20-7)8(12(16)17)4-11(9)21(14,18)19/h1-5,15H,6H2,(H,16,17)(H2,14,18,19) CH$LINK: CAS 54-31-9 CH$LINK: INCHIKEY ZZUFCTLCJUWOSV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091499.txt b/BAFG/MSBNK-BAFG-CSL2311091499.txt index 8a446d430e6..693d1e2740d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091499.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091499.txt @@ -15,6 +15,7 @@ CH$SMILES: N[S](=O)(=O)c1cc(C(O)=O)c(NCc2occc2)cc1Cl CH$IUPAC: InChI=1S/C12H11ClN2O5S/c13-9-5-10(15-6-7-2-1-3-20-7)8(12(16)17)4-11(9)21(14,18)19/h1-5,15H,6H2,(H,16,17)(H2,14,18,19) CH$LINK: CAS 54-31-9 CH$LINK: INCHIKEY ZZUFCTLCJUWOSV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23110915.txt b/BAFG/MSBNK-BAFG-CSL23110915.txt index 7b20b45df3d..d5106c98833 100644 --- a/BAFG/MSBNK-BAFG-CSL23110915.txt +++ b/BAFG/MSBNK-BAFG-CSL23110915.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCC[N+](C)(C)CCNC(=O)CCCCCCCCCCC CH$IUPAC: InChI=1S/C30H62N2O/c1-5-7-9-11-13-15-16-17-19-21-23-25-28-32(3,4)29-27-31-30(33)26-24-22-20-18-14-12-10-8-6-2/h5-29H2,1-4H3/p+1 CH$LINK: CAS 114622-57-0 CH$LINK: INCHIKEY FFBIRENCNBBTSF-UHFFFAOYSA-O +CH$LINK: ChemOnt CHEMONTID:0000331; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty amides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109150.txt b/BAFG/MSBNK-BAFG-CSL231109150.txt index 765093f484a..cca4af8ba36 100644 --- a/BAFG/MSBNK-BAFG-CSL231109150.txt +++ b/BAFG/MSBNK-BAFG-CSL231109150.txt @@ -15,6 +15,7 @@ CH$SMILES: C[N+](C)(c1ccccc1)C CH$IUPAC: InChI=1S/C9H14N/c1-10(2,3)9-7-5-4-6-8-9/h4-8H,1-3H3/q+1 CH$LINK: CAS 3426-74-2 CH$LINK: INCHIKEY ZNEOHLHCKGUAEB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000284; Organic compounds; Benzenoids; Benzene and substituted derivatives; Aniline and substituted anilines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091500.txt b/BAFG/MSBNK-BAFG-CSL2311091500.txt index e3434a7ec63..d56760e618d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091500.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091500.txt @@ -15,6 +15,7 @@ CH$SMILES: N[S](=O)(=O)c1cc(C(O)=O)c(NCc2occc2)cc1Cl CH$IUPAC: InChI=1S/C12H11ClN2O5S/c13-9-5-10(15-6-7-2-1-3-20-7)8(12(16)17)4-11(9)21(14,18)19/h1-5,15H,6H2,(H,16,17)(H2,14,18,19) CH$LINK: CAS 54-31-9 CH$LINK: INCHIKEY ZZUFCTLCJUWOSV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091501.txt b/BAFG/MSBNK-BAFG-CSL2311091501.txt index e055e5dd328..ccb979d1f3f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091501.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091501.txt @@ -15,6 +15,7 @@ CH$SMILES: N[S](=O)(=O)c1cc(C(O)=O)c(NCc2occc2)cc1Cl CH$IUPAC: InChI=1S/C12H11ClN2O5S/c13-9-5-10(15-6-7-2-1-3-20-7)8(12(16)17)4-11(9)21(14,18)19/h1-5,15H,6H2,(H,16,17)(H2,14,18,19) CH$LINK: CAS 54-31-9 CH$LINK: INCHIKEY ZZUFCTLCJUWOSV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091502.txt b/BAFG/MSBNK-BAFG-CSL2311091502.txt index 96b33c62cb6..68bbc882828 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091502.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091502.txt @@ -15,6 +15,7 @@ CH$SMILES: N[S](=O)(=O)c1cc(C(O)=O)c(NCc2occc2)cc1Cl CH$IUPAC: InChI=1S/C12H11ClN2O5S/c13-9-5-10(15-6-7-2-1-3-20-7)8(12(16)17)4-11(9)21(14,18)19/h1-5,15H,6H2,(H,16,17)(H2,14,18,19) CH$LINK: CAS 54-31-9 CH$LINK: INCHIKEY ZZUFCTLCJUWOSV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091503.txt b/BAFG/MSBNK-BAFG-CSL2311091503.txt index f13dd610cf8..0f92f77533a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091503.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091503.txt @@ -15,6 +15,7 @@ CH$SMILES: N[S](=O)(=O)c1cc(C(O)=O)c(NCc2occc2)cc1Cl CH$IUPAC: InChI=1S/C12H11ClN2O5S/c13-9-5-10(15-6-7-2-1-3-20-7)8(12(16)17)4-11(9)21(14,18)19/h1-5,15H,6H2,(H,16,17)(H2,14,18,19) CH$LINK: CAS 54-31-9 CH$LINK: INCHIKEY ZZUFCTLCJUWOSV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091504.txt b/BAFG/MSBNK-BAFG-CSL2311091504.txt index 6ded0aaa27b..136f83b103f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091504.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091504.txt @@ -15,6 +15,7 @@ CH$SMILES: N[S](=O)(=O)c1cc(C(O)=O)c(NCc2occc2)cc1Cl CH$IUPAC: InChI=1S/C12H11ClN2O5S/c13-9-5-10(15-6-7-2-1-3-20-7)8(12(16)17)4-11(9)21(14,18)19/h1-5,15H,6H2,(H,16,17)(H2,14,18,19) CH$LINK: CAS 54-31-9 CH$LINK: INCHIKEY ZZUFCTLCJUWOSV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091505.txt b/BAFG/MSBNK-BAFG-CSL2311091505.txt index 8dbefe2b4ae..dbf5644d022 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091505.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091505.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C1N=CN=C2NNC=C12 CH$IUPAC: InChI=1S/C5H4N4O/c10-5-3-1-8-9-4(3)6-2-7-5/h1-2H,(H2,6,7,8,9,10) CH$LINK: CAS 315-30-0 CH$LINK: INCHIKEY OFCNXPDARWKPPY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004387; Organic compounds; Organoheterocyclic compounds; Pyrazolopyrimidines; Pyrazolo[3,4-d]pyrimidines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091506.txt b/BAFG/MSBNK-BAFG-CSL2311091506.txt index d28dd19e361..3a239cfa554 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091506.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091506.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C1N=CN=C2NNC=C12 CH$IUPAC: InChI=1S/C5H4N4O/c10-5-3-1-8-9-4(3)6-2-7-5/h1-2H,(H2,6,7,8,9,10) CH$LINK: CAS 315-30-0 CH$LINK: INCHIKEY OFCNXPDARWKPPY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004387; Organic compounds; Organoheterocyclic compounds; Pyrazolopyrimidines; Pyrazolo[3,4-d]pyrimidines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091507.txt b/BAFG/MSBNK-BAFG-CSL2311091507.txt index e2ee88049a1..0e2ad7d687e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091507.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091507.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C1N=CN=C2NNC=C12 CH$IUPAC: InChI=1S/C5H4N4O/c10-5-3-1-8-9-4(3)6-2-7-5/h1-2H,(H2,6,7,8,9,10) CH$LINK: CAS 315-30-0 CH$LINK: INCHIKEY OFCNXPDARWKPPY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004387; Organic compounds; Organoheterocyclic compounds; Pyrazolopyrimidines; Pyrazolo[3,4-d]pyrimidines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091508.txt b/BAFG/MSBNK-BAFG-CSL2311091508.txt index 617a10c4ecf..ddcc8397214 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091508.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091508.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C1N=CN=C2NNC=C12 CH$IUPAC: InChI=1S/C5H4N4O/c10-5-3-1-8-9-4(3)6-2-7-5/h1-2H,(H2,6,7,8,9,10) CH$LINK: CAS 315-30-0 CH$LINK: INCHIKEY OFCNXPDARWKPPY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004387; Organic compounds; Organoheterocyclic compounds; Pyrazolopyrimidines; Pyrazolo[3,4-d]pyrimidines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091509.txt b/BAFG/MSBNK-BAFG-CSL2311091509.txt index c9a90579d19..6843e625041 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091509.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091509.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C1N=CN=C2NNC=C12 CH$IUPAC: InChI=1S/C5H4N4O/c10-5-3-1-8-9-4(3)6-2-7-5/h1-2H,(H2,6,7,8,9,10) CH$LINK: CAS 315-30-0 CH$LINK: INCHIKEY OFCNXPDARWKPPY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004387; Organic compounds; Organoheterocyclic compounds; Pyrazolopyrimidines; Pyrazolo[3,4-d]pyrimidines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109151.txt b/BAFG/MSBNK-BAFG-CSL231109151.txt index 8145b5c7349..7d0f81edaad 100644 --- a/BAFG/MSBNK-BAFG-CSL231109151.txt +++ b/BAFG/MSBNK-BAFG-CSL231109151.txt @@ -15,6 +15,7 @@ CH$SMILES: C[N+](C)(c1ccccc1)C CH$IUPAC: InChI=1S/C9H14N/c1-10(2,3)9-7-5-4-6-8-9/h4-8H,1-3H3/q+1 CH$LINK: CAS 3426-74-2 CH$LINK: INCHIKEY ZNEOHLHCKGUAEB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000284; Organic compounds; Benzenoids; Benzene and substituted derivatives; Aniline and substituted anilines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091510.txt b/BAFG/MSBNK-BAFG-CSL2311091510.txt index 080505271e7..b99c5f3a260 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091510.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091510.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C1N=CN=C2NNC=C12 CH$IUPAC: InChI=1S/C5H4N4O/c10-5-3-1-8-9-4(3)6-2-7-5/h1-2H,(H2,6,7,8,9,10) CH$LINK: CAS 315-30-0 CH$LINK: INCHIKEY OFCNXPDARWKPPY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004387; Organic compounds; Organoheterocyclic compounds; Pyrazolopyrimidines; Pyrazolo[3,4-d]pyrimidines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091511.txt b/BAFG/MSBNK-BAFG-CSL2311091511.txt index 0350dd5e775..5ae5e4e0e12 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091511.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091511.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C1N=CN=C2NNC=C12 CH$IUPAC: InChI=1S/C5H4N4O/c10-5-3-1-8-9-4(3)6-2-7-5/h1-2H,(H2,6,7,8,9,10) CH$LINK: CAS 315-30-0 CH$LINK: INCHIKEY OFCNXPDARWKPPY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004387; Organic compounds; Organoheterocyclic compounds; Pyrazolopyrimidines; Pyrazolo[3,4-d]pyrimidines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091512.txt b/BAFG/MSBNK-BAFG-CSL2311091512.txt index f32a38e7512..4158b79f76b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091512.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091512.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C1N=CN=C2NNC=C12 CH$IUPAC: InChI=1S/C5H4N4O/c10-5-3-1-8-9-4(3)6-2-7-5/h1-2H,(H2,6,7,8,9,10) CH$LINK: CAS 315-30-0 CH$LINK: INCHIKEY OFCNXPDARWKPPY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004387; Organic compounds; Organoheterocyclic compounds; Pyrazolopyrimidines; Pyrazolo[3,4-d]pyrimidines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091513.txt b/BAFG/MSBNK-BAFG-CSL2311091513.txt index fa3b98cba3b..dee770973b4 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091513.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091513.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C1N=CN=C2NNC=C12 CH$IUPAC: InChI=1S/C5H4N4O/c10-5-3-1-8-9-4(3)6-2-7-5/h1-2H,(H2,6,7,8,9,10) CH$LINK: CAS 315-30-0 CH$LINK: INCHIKEY OFCNXPDARWKPPY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004387; Organic compounds; Organoheterocyclic compounds; Pyrazolopyrimidines; Pyrazolo[3,4-d]pyrimidines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091514.txt b/BAFG/MSBNK-BAFG-CSL2311091514.txt index ce64da09cb6..f31a6e05d08 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091514.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091514.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C1N=CN=C2NNC=C12 CH$IUPAC: InChI=1S/C5H4N4O/c10-5-3-1-8-9-4(3)6-2-7-5/h1-2H,(H2,6,7,8,9,10) CH$LINK: CAS 315-30-0 CH$LINK: INCHIKEY OFCNXPDARWKPPY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004387; Organic compounds; Organoheterocyclic compounds; Pyrazolopyrimidines; Pyrazolo[3,4-d]pyrimidines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091515.txt b/BAFG/MSBNK-BAFG-CSL2311091515.txt index 06d74c9cd42..4259828d92d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091515.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091515.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C1N=CN=C2NNC=C12 CH$IUPAC: InChI=1S/C5H4N4O/c10-5-3-1-8-9-4(3)6-2-7-5/h1-2H,(H2,6,7,8,9,10) CH$LINK: CAS 315-30-0 CH$LINK: INCHIKEY OFCNXPDARWKPPY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004387; Organic compounds; Organoheterocyclic compounds; Pyrazolopyrimidines; Pyrazolo[3,4-d]pyrimidines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091516.txt b/BAFG/MSBNK-BAFG-CSL2311091516.txt index 40dbf90b3e0..55d0719ec11 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091516.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091516.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2) CH$IUPAC: InChI=1S/C38H72N2O12/c1-15-27-38(10,46)31(42)24(6)40(13)19-20(2)17-36(8,45)33(52-35-29(41)26(39(11)12)16-21(3)48-35)22(4)30(23(5)34(44)50-27)51-28-18-37(9,47-14)32(43)25(7)49-28/h20-33,35,41-43,45-46H,15-19H2,1-14H3/t20-,21-,22?,23-,24-,25+,26+,27-,28+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1 CH$LINK: CAS 83905-01-5 CH$LINK: INCHIKEY MQTOSJVFKKJCRP-OHJWJPDZSA-N +CH$LINK: ChemOnt CHEMONTID:0000011; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbohydrates and carbohydrate conjugates AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091517.txt b/BAFG/MSBNK-BAFG-CSL2311091517.txt index b18ad79aa42..ab09d8f5126 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091517.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091517.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2) CH$IUPAC: InChI=1S/C38H72N2O12/c1-15-27-38(10,46)31(42)24(6)40(13)19-20(2)17-36(8,45)33(52-35-29(41)26(39(11)12)16-21(3)48-35)22(4)30(23(5)34(44)50-27)51-28-18-37(9,47-14)32(43)25(7)49-28/h20-33,35,41-43,45-46H,15-19H2,1-14H3/t20-,21-,22?,23-,24-,25+,26+,27-,28+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1 CH$LINK: CAS 83905-01-5 CH$LINK: INCHIKEY MQTOSJVFKKJCRP-OHJWJPDZSA-N +CH$LINK: ChemOnt CHEMONTID:0000011; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbohydrates and carbohydrate conjugates AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091518.txt b/BAFG/MSBNK-BAFG-CSL2311091518.txt index 8bc48d0f4d1..2d7e9e0a42a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091518.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091518.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2) CH$IUPAC: InChI=1S/C38H72N2O12/c1-15-27-38(10,46)31(42)24(6)40(13)19-20(2)17-36(8,45)33(52-35-29(41)26(39(11)12)16-21(3)48-35)22(4)30(23(5)34(44)50-27)51-28-18-37(9,47-14)32(43)25(7)49-28/h20-33,35,41-43,45-46H,15-19H2,1-14H3/t20-,21-,22?,23-,24-,25+,26+,27-,28+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1 CH$LINK: CAS 83905-01-5 CH$LINK: INCHIKEY MQTOSJVFKKJCRP-OHJWJPDZSA-N +CH$LINK: ChemOnt CHEMONTID:0000011; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbohydrates and carbohydrate conjugates AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091519.txt b/BAFG/MSBNK-BAFG-CSL2311091519.txt index 44c8438d9b5..1696b712c98 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091519.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091519.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2) CH$IUPAC: InChI=1S/C38H72N2O12/c1-15-27-38(10,46)31(42)24(6)40(13)19-20(2)17-36(8,45)33(52-35-29(41)26(39(11)12)16-21(3)48-35)22(4)30(23(5)34(44)50-27)51-28-18-37(9,47-14)32(43)25(7)49-28/h20-33,35,41-43,45-46H,15-19H2,1-14H3/t20-,21-,22?,23-,24-,25+,26+,27-,28+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1 CH$LINK: CAS 83905-01-5 CH$LINK: INCHIKEY MQTOSJVFKKJCRP-OHJWJPDZSA-N +CH$LINK: ChemOnt CHEMONTID:0000011; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbohydrates and carbohydrate conjugates AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109152.txt b/BAFG/MSBNK-BAFG-CSL231109152.txt index fb3cf51a36d..182b29d5708 100644 --- a/BAFG/MSBNK-BAFG-CSL231109152.txt +++ b/BAFG/MSBNK-BAFG-CSL231109152.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C=CC(=C1)C(C)(C)CC(C)(C)C)OCCOCC[N+](C)(C)CC2=CC=CC=C2 CH$IUPAC: InChI=1S/C28H44NO2/c1-23-20-25(28(5,6)22-27(2,3)4)14-15-26(23)31-19-18-30-17-16-29(7,8)21-24-12-10-9-11-13-24/h9-15,20H,16-19,21-22H2,1-8H3/q+1 CH$LINK: CAS 72013-76-4 CH$LINK: INCHIKEY UQOOPIMXBSPVJI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002811; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylpropanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091520.txt b/BAFG/MSBNK-BAFG-CSL2311091520.txt index 24ff3928027..66ae2b0a0fc 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091520.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091520.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2) CH$IUPAC: InChI=1S/C38H72N2O12/c1-15-27-38(10,46)31(42)24(6)40(13)19-20(2)17-36(8,45)33(52-35-29(41)26(39(11)12)16-21(3)48-35)22(4)30(23(5)34(44)50-27)51-28-18-37(9,47-14)32(43)25(7)49-28/h20-33,35,41-43,45-46H,15-19H2,1-14H3/t20-,21-,22?,23-,24-,25+,26+,27-,28+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1 CH$LINK: CAS 83905-01-5 CH$LINK: INCHIKEY MQTOSJVFKKJCRP-OHJWJPDZSA-N +CH$LINK: ChemOnt CHEMONTID:0000011; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbohydrates and carbohydrate conjugates AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091521.txt b/BAFG/MSBNK-BAFG-CSL2311091521.txt index fc6b387f2f9..1416e96d19f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091521.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091521.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2) CH$IUPAC: InChI=1S/C38H72N2O12/c1-15-27-38(10,46)31(42)24(6)40(13)19-20(2)17-36(8,45)33(52-35-29(41)26(39(11)12)16-21(3)48-35)22(4)30(23(5)34(44)50-27)51-28-18-37(9,47-14)32(43)25(7)49-28/h20-33,35,41-43,45-46H,15-19H2,1-14H3/t20-,21-,22?,23-,24-,25+,26+,27-,28+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1 CH$LINK: CAS 83905-01-5 CH$LINK: INCHIKEY MQTOSJVFKKJCRP-OHJWJPDZSA-N +CH$LINK: ChemOnt CHEMONTID:0000011; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbohydrates and carbohydrate conjugates AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091522.txt b/BAFG/MSBNK-BAFG-CSL2311091522.txt index 9b7a39c7783..4b0164f1a19 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091522.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091522.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)NC1=C2C(=CC(=C1)S(=O)(=O)O)C=C(C(=C2O)N=NC3=CC=CC=C3)S(=O)(=O)O CH$IUPAC: InChI=1S/C18H15N3O8S2/c1-10(22)19-14-9-13(30(24,25)26)7-11-8-15(31(27,28)29)17(18(23)16(11)14)21-20-12-5-3-2-4-6-12/h2-9,23H,1H3,(H,19,22)(H,24,25,26)(H,27,28,29) CH$LINK: CAS 25317-20-8 CH$LINK: INCHIKEY RSNSKUBBVCGSND-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003597; Organic compounds; Benzenoids; Naphthalenes; Naphthalene sulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091523.txt b/BAFG/MSBNK-BAFG-CSL2311091523.txt index bd3e87dbcb7..db4f8e0721a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091523.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091523.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)NC1=C2C(=CC(=C1)S(=O)(=O)O)C=C(C(=C2O)N=NC3=CC=CC=C3)S(=O)(=O)O CH$IUPAC: InChI=1S/C18H15N3O8S2/c1-10(22)19-14-9-13(30(24,25)26)7-11-8-15(31(27,28)29)17(18(23)16(11)14)21-20-12-5-3-2-4-6-12/h2-9,23H,1H3,(H,19,22)(H,24,25,26)(H,27,28,29) CH$LINK: CAS 25317-20-8 CH$LINK: INCHIKEY RSNSKUBBVCGSND-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003597; Organic compounds; Benzenoids; Naphthalenes; Naphthalene sulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091524.txt b/BAFG/MSBNK-BAFG-CSL2311091524.txt index 45bc3228831..96030622a2f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091524.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091524.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)NC1=C2C(=CC(=C1)S(=O)(=O)O)C=C(C(=C2O)N=NC3=CC=CC=C3)S(=O)(=O)O CH$IUPAC: InChI=1S/C18H15N3O8S2/c1-10(22)19-14-9-13(30(24,25)26)7-11-8-15(31(27,28)29)17(18(23)16(11)14)21-20-12-5-3-2-4-6-12/h2-9,23H,1H3,(H,19,22)(H,24,25,26)(H,27,28,29) CH$LINK: CAS 25317-20-8 CH$LINK: INCHIKEY RSNSKUBBVCGSND-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003597; Organic compounds; Benzenoids; Naphthalenes; Naphthalene sulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091525.txt b/BAFG/MSBNK-BAFG-CSL2311091525.txt index a7f591a573f..ae4dd9da4fa 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091525.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091525.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)NC1=C2C(=CC(=C1)S(=O)(=O)O)C=C(C(=C2O)N=NC3=CC=CC=C3)S(=O)(=O)O CH$IUPAC: InChI=1S/C18H15N3O8S2/c1-10(22)19-14-9-13(30(24,25)26)7-11-8-15(31(27,28)29)17(18(23)16(11)14)21-20-12-5-3-2-4-6-12/h2-9,23H,1H3,(H,19,22)(H,24,25,26)(H,27,28,29) CH$LINK: CAS 25317-20-8 CH$LINK: INCHIKEY RSNSKUBBVCGSND-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003597; Organic compounds; Benzenoids; Naphthalenes; Naphthalene sulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091526.txt b/BAFG/MSBNK-BAFG-CSL2311091526.txt index 406fa785e47..32407b36470 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091526.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091526.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)NC1=C2C(=CC(=C1)S(=O)(=O)O)C=C(C(=C2O)N=NC3=CC=CC=C3)S(=O)(=O)O CH$IUPAC: InChI=1S/C18H15N3O8S2/c1-10(22)19-14-9-13(30(24,25)26)7-11-8-15(31(27,28)29)17(18(23)16(11)14)21-20-12-5-3-2-4-6-12/h2-9,23H,1H3,(H,19,22)(H,24,25,26)(H,27,28,29) CH$LINK: CAS 25317-20-8 CH$LINK: INCHIKEY RSNSKUBBVCGSND-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003597; Organic compounds; Benzenoids; Naphthalenes; Naphthalene sulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091527.txt b/BAFG/MSBNK-BAFG-CSL2311091527.txt index 2434a668b4e..c00c937e73a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091527.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091527.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)NC1=C2C(=CC(=C1)S(=O)(=O)O)C=C(C(=C2O)N=NC3=CC=CC=C3)S(=O)(=O)O CH$IUPAC: InChI=1S/C18H15N3O8S2/c1-10(22)19-14-9-13(30(24,25)26)7-11-8-15(31(27,28)29)17(18(23)16(11)14)21-20-12-5-3-2-4-6-12/h2-9,23H,1H3,(H,19,22)(H,24,25,26)(H,27,28,29) CH$LINK: CAS 25317-20-8 CH$LINK: INCHIKEY RSNSKUBBVCGSND-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003597; Organic compounds; Benzenoids; Naphthalenes; Naphthalene sulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091528.txt b/BAFG/MSBNK-BAFG-CSL2311091528.txt index 8050fb58402..196db0f4ebc 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091528.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091528.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)NC1=C2C(=CC(=C1)S(=O)(=O)O)C=C(C(=C2O)N=NC3=CC=CC=C3)S(=O)(=O)O CH$IUPAC: InChI=1S/C18H15N3O8S2/c1-10(22)19-14-9-13(30(24,25)26)7-11-8-15(31(27,28)29)17(18(23)16(11)14)21-20-12-5-3-2-4-6-12/h2-9,23H,1H3,(H,19,22)(H,24,25,26)(H,27,28,29) CH$LINK: CAS 25317-20-8 CH$LINK: INCHIKEY RSNSKUBBVCGSND-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003597; Organic compounds; Benzenoids; Naphthalenes; Naphthalene sulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091529.txt b/BAFG/MSBNK-BAFG-CSL2311091529.txt index e6edd4d51dc..bc63d6b16c5 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091529.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091529.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)NC1=C2C(=CC(=C1)S(=O)(=O)O)C=C(C(=C2O)N=NC3=CC=CC=C3)S(=O)(=O)O CH$IUPAC: InChI=1S/C18H15N3O8S2/c1-10(22)19-14-9-13(30(24,25)26)7-11-8-15(31(27,28)29)17(18(23)16(11)14)21-20-12-5-3-2-4-6-12/h2-9,23H,1H3,(H,19,22)(H,24,25,26)(H,27,28,29) CH$LINK: CAS 25317-20-8 CH$LINK: INCHIKEY RSNSKUBBVCGSND-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003597; Organic compounds; Benzenoids; Naphthalenes; Naphthalene sulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109153.txt b/BAFG/MSBNK-BAFG-CSL231109153.txt index 864a5876188..76ec7ea1f66 100644 --- a/BAFG/MSBNK-BAFG-CSL231109153.txt +++ b/BAFG/MSBNK-BAFG-CSL231109153.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C=CC(=C1)C(C)(C)CC(C)(C)C)OCCOCC[N+](C)(C)CC2=CC=CC=C2 CH$IUPAC: InChI=1S/C28H44NO2/c1-23-20-25(28(5,6)22-27(2,3)4)14-15-26(23)31-19-18-30-17-16-29(7,8)21-24-12-10-9-11-13-24/h9-15,20H,16-19,21-22H2,1-8H3/q+1 CH$LINK: CAS 72013-76-4 CH$LINK: INCHIKEY UQOOPIMXBSPVJI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002811; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylpropanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091530.txt b/BAFG/MSBNK-BAFG-CSL2311091530.txt index 6e3d2bc96d3..050e12af42c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091530.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091530.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)NC1=C2C(=CC(=C1)S(=O)(=O)O)C=C(C(=C2O)N=NC3=CC=CC=C3)S(=O)(=O)O CH$IUPAC: InChI=1S/C18H15N3O8S2/c1-10(22)19-14-9-13(30(24,25)26)7-11-8-15(31(27,28)29)17(18(23)16(11)14)21-20-12-5-3-2-4-6-12/h2-9,23H,1H3,(H,19,22)(H,24,25,26)(H,27,28,29) CH$LINK: CAS 25317-20-8 CH$LINK: INCHIKEY RSNSKUBBVCGSND-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003597; Organic compounds; Benzenoids; Naphthalenes; Naphthalene sulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091531.txt b/BAFG/MSBNK-BAFG-CSL2311091531.txt index 93b463b7e75..b494129757d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091531.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091531.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)NC1=C2C(=CC(=C1)S(=O)(=O)O)C=C(C(=C2O)N=NC3=CC=CC=C3)S(=O)(=O)O CH$IUPAC: InChI=1S/C18H15N3O8S2/c1-10(22)19-14-9-13(30(24,25)26)7-11-8-15(31(27,28)29)17(18(23)16(11)14)21-20-12-5-3-2-4-6-12/h2-9,23H,1H3,(H,19,22)(H,24,25,26)(H,27,28,29) CH$LINK: CAS 25317-20-8 CH$LINK: INCHIKEY RSNSKUBBVCGSND-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003597; Organic compounds; Benzenoids; Naphthalenes; Naphthalene sulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091532.txt b/BAFG/MSBNK-BAFG-CSL2311091532.txt index 8aec3fe0de4..66ca3eea151 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091532.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091532.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)NC1=C2C(=CC(=C1)S(=O)(=O)O)C=C(C(=C2O)N=NC3=CC=CC=C3)S(=O)(=O)O CH$IUPAC: InChI=1S/C18H15N3O8S2/c1-10(22)19-14-9-13(30(24,25)26)7-11-8-15(31(27,28)29)17(18(23)16(11)14)21-20-12-5-3-2-4-6-12/h2-9,23H,1H3,(H,19,22)(H,24,25,26)(H,27,28,29) CH$LINK: CAS 25317-20-8 CH$LINK: INCHIKEY RSNSKUBBVCGSND-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003597; Organic compounds; Benzenoids; Naphthalenes; Naphthalene sulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091533.txt b/BAFG/MSBNK-BAFG-CSL2311091533.txt index 8a5e0a0d986..aeaa168acb9 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091533.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091533.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)NC1=C2C(=CC(=C1)S(=O)(=O)O)C=C(C(=C2O)N=NC3=CC=CC=C3)S(=O)(=O)O CH$IUPAC: InChI=1S/C18H15N3O8S2/c1-10(22)19-14-9-13(30(24,25)26)7-11-8-15(31(27,28)29)17(18(23)16(11)14)21-20-12-5-3-2-4-6-12/h2-9,23H,1H3,(H,19,22)(H,24,25,26)(H,27,28,29) CH$LINK: CAS 25317-20-8 CH$LINK: INCHIKEY RSNSKUBBVCGSND-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003597; Organic compounds; Benzenoids; Naphthalenes; Naphthalene sulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091534.txt b/BAFG/MSBNK-BAFG-CSL2311091534.txt index 21852d0fbb5..c24729c2364 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091534.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091534.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)NC1=C2C(=CC(=C1)S(=O)(=O)O)C=C(C(=C2O)N=NC3=CC=CC=C3)S(=O)(=O)O CH$IUPAC: InChI=1S/C18H15N3O8S2/c1-10(22)19-14-9-13(30(24,25)26)7-11-8-15(31(27,28)29)17(18(23)16(11)14)21-20-12-5-3-2-4-6-12/h2-9,23H,1H3,(H,19,22)(H,24,25,26)(H,27,28,29) CH$LINK: CAS 25317-20-8 CH$LINK: INCHIKEY RSNSKUBBVCGSND-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003597; Organic compounds; Benzenoids; Naphthalenes; Naphthalene sulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091535.txt b/BAFG/MSBNK-BAFG-CSL2311091535.txt index 09aea0d39e4..ba495732238 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091535.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091535.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)NC1=C2C(=CC(=C1)S(=O)(=O)O)C=C(C(=C2O)N=NC3=CC=CC=C3)S(=O)(=O)O CH$IUPAC: InChI=1S/C18H15N3O8S2/c1-10(22)19-14-9-13(30(24,25)26)7-11-8-15(31(27,28)29)17(18(23)16(11)14)21-20-12-5-3-2-4-6-12/h2-9,23H,1H3,(H,19,22)(H,24,25,26)(H,27,28,29) CH$LINK: CAS 25317-20-8 CH$LINK: INCHIKEY RSNSKUBBVCGSND-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003597; Organic compounds; Benzenoids; Naphthalenes; Naphthalene sulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091536.txt b/BAFG/MSBNK-BAFG-CSL2311091536.txt index 3a2db03183c..6ae32551a12 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091536.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091536.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)NC1=C2C(=CC(=C1)S(=O)(=O)O)C=C(C(=C2O)N=NC3=CC=CC=C3)S(=O)(=O)O CH$IUPAC: InChI=1S/C18H15N3O8S2/c1-10(22)19-14-9-13(30(24,25)26)7-11-8-15(31(27,28)29)17(18(23)16(11)14)21-20-12-5-3-2-4-6-12/h2-9,23H,1H3,(H,19,22)(H,24,25,26)(H,27,28,29) CH$LINK: CAS 25317-20-8 CH$LINK: INCHIKEY RSNSKUBBVCGSND-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003597; Organic compounds; Benzenoids; Naphthalenes; Naphthalene sulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091537.txt b/BAFG/MSBNK-BAFG-CSL2311091537.txt index cba37f74ab1..8b16daa2276 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091537.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091537.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)NC1=C2C(=CC(=C1)S(=O)(=O)O)C=C(C(=C2O)N=NC3=CC=CC=C3)S(=O)(=O)O CH$IUPAC: InChI=1S/C18H15N3O8S2/c1-10(22)19-14-9-13(30(24,25)26)7-11-8-15(31(27,28)29)17(18(23)16(11)14)21-20-12-5-3-2-4-6-12/h2-9,23H,1H3,(H,19,22)(H,24,25,26)(H,27,28,29) CH$LINK: CAS 25317-20-8 CH$LINK: INCHIKEY RSNSKUBBVCGSND-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003597; Organic compounds; Benzenoids; Naphthalenes; Naphthalene sulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091538.txt b/BAFG/MSBNK-BAFG-CSL2311091538.txt index 2efd24d856e..537843a7b41 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091538.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091538.txt @@ -15,6 +15,7 @@ CH$SMILES: c1cc2c(c(c1)O)[nH]nn2 CH$IUPAC: InChI=1S/C6H5N3O/c10-5-3-1-2-4-6(5)8-9-7-4/h1-3,10H,(H,7,8,9) CH$LINK: CAS 26725-51-9 CH$LINK: INCHIKEY JMTMSDXUXJISAY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000315; Organic compounds; Organoheterocyclic compounds; Benzotriazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091539.txt b/BAFG/MSBNK-BAFG-CSL2311091539.txt index b4ba528fa2b..8eae2e8fdc5 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091539.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091539.txt @@ -15,6 +15,7 @@ CH$SMILES: c1cc2c(c(c1)O)[nH]nn2 CH$IUPAC: InChI=1S/C6H5N3O/c10-5-3-1-2-4-6(5)8-9-7-4/h1-3,10H,(H,7,8,9) CH$LINK: CAS 26725-51-9 CH$LINK: INCHIKEY JMTMSDXUXJISAY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000315; Organic compounds; Organoheterocyclic compounds; Benzotriazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109154.txt b/BAFG/MSBNK-BAFG-CSL231109154.txt index d24592989c2..faf5029ac88 100644 --- a/BAFG/MSBNK-BAFG-CSL231109154.txt +++ b/BAFG/MSBNK-BAFG-CSL231109154.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C=CC(=C1)C(C)(C)CC(C)(C)C)OCCOCC[N+](C)(C)CC2=CC=CC=C2 CH$IUPAC: InChI=1S/C28H44NO2/c1-23-20-25(28(5,6)22-27(2,3)4)14-15-26(23)31-19-18-30-17-16-29(7,8)21-24-12-10-9-11-13-24/h9-15,20H,16-19,21-22H2,1-8H3/q+1 CH$LINK: CAS 72013-76-4 CH$LINK: INCHIKEY UQOOPIMXBSPVJI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002811; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylpropanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091540.txt b/BAFG/MSBNK-BAFG-CSL2311091540.txt index fbd9c9e94a5..d8db182af67 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091540.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091540.txt @@ -15,6 +15,7 @@ CH$SMILES: c1cc2c(c(c1)O)[nH]nn2 CH$IUPAC: InChI=1S/C6H5N3O/c10-5-3-1-2-4-6(5)8-9-7-4/h1-3,10H,(H,7,8,9) CH$LINK: CAS 26725-51-9 CH$LINK: INCHIKEY JMTMSDXUXJISAY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000315; Organic compounds; Organoheterocyclic compounds; Benzotriazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091541.txt b/BAFG/MSBNK-BAFG-CSL2311091541.txt index 8451670ccf1..a04b26dcc56 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091541.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091541.txt @@ -15,6 +15,7 @@ CH$SMILES: c1cc2c(c(c1)O)[nH]nn2 CH$IUPAC: InChI=1S/C6H5N3O/c10-5-3-1-2-4-6(5)8-9-7-4/h1-3,10H,(H,7,8,9) CH$LINK: CAS 26725-51-9 CH$LINK: INCHIKEY JMTMSDXUXJISAY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000315; Organic compounds; Organoheterocyclic compounds; Benzotriazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091542.txt b/BAFG/MSBNK-BAFG-CSL2311091542.txt index 7dfdc55819c..148084270db 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091542.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091542.txt @@ -15,6 +15,7 @@ CH$SMILES: c1cc2c(c(c1)O)[nH]nn2 CH$IUPAC: InChI=1S/C6H5N3O/c10-5-3-1-2-4-6(5)8-9-7-4/h1-3,10H,(H,7,8,9) CH$LINK: CAS 26725-51-9 CH$LINK: INCHIKEY JMTMSDXUXJISAY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000315; Organic compounds; Organoheterocyclic compounds; Benzotriazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091543.txt b/BAFG/MSBNK-BAFG-CSL2311091543.txt index 78d07a04e75..826c8c6577a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091543.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091543.txt @@ -15,6 +15,7 @@ CH$SMILES: c1cc2c(c(c1)O)[nH]nn2 CH$IUPAC: InChI=1S/C6H5N3O/c10-5-3-1-2-4-6(5)8-9-7-4/h1-3,10H,(H,7,8,9) CH$LINK: CAS 26725-51-9 CH$LINK: INCHIKEY JMTMSDXUXJISAY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000315; Organic compounds; Organoheterocyclic compounds; Benzotriazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091544.txt b/BAFG/MSBNK-BAFG-CSL2311091544.txt index 84f887a9641..d6df0964ca5 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091544.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091544.txt @@ -15,6 +15,7 @@ CH$SMILES: c1cc2c(c(c1)O)[nH]nn2 CH$IUPAC: InChI=1S/C6H5N3O/c10-5-3-1-2-4-6(5)8-9-7-4/h1-3,10H,(H,7,8,9) CH$LINK: CAS 26725-51-9 CH$LINK: INCHIKEY JMTMSDXUXJISAY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000315; Organic compounds; Organoheterocyclic compounds; Benzotriazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091545.txt b/BAFG/MSBNK-BAFG-CSL2311091545.txt index 8947f35c03c..eff4b0bddda 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091545.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091545.txt @@ -15,6 +15,7 @@ CH$SMILES: c1cc2c(c(c1)O)[nH]nn2 CH$IUPAC: InChI=1S/C6H5N3O/c10-5-3-1-2-4-6(5)8-9-7-4/h1-3,10H,(H,7,8,9) CH$LINK: CAS 26725-51-9 CH$LINK: INCHIKEY JMTMSDXUXJISAY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000315; Organic compounds; Organoheterocyclic compounds; Benzotriazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091546.txt b/BAFG/MSBNK-BAFG-CSL2311091546.txt index c662a735eba..c4cfd2d74a5 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091546.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091546.txt @@ -15,6 +15,7 @@ CH$SMILES: c1cc2c(c(c1)O)[nH]nn2 CH$IUPAC: InChI=1S/C6H5N3O/c10-5-3-1-2-4-6(5)8-9-7-4/h1-3,10H,(H,7,8,9) CH$LINK: CAS 26725-51-9 CH$LINK: INCHIKEY JMTMSDXUXJISAY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000315; Organic compounds; Organoheterocyclic compounds; Benzotriazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091547.txt b/BAFG/MSBNK-BAFG-CSL2311091547.txt index bb09f1574ae..5a869750c28 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091547.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091547.txt @@ -15,6 +15,7 @@ CH$SMILES: c1cc2c(c(c1)O)[nH]nn2 CH$IUPAC: InChI=1S/C6H5N3O/c10-5-3-1-2-4-6(5)8-9-7-4/h1-3,10H,(H,7,8,9) CH$LINK: CAS 26725-51-9 CH$LINK: INCHIKEY JMTMSDXUXJISAY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000315; Organic compounds; Organoheterocyclic compounds; Benzotriazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091548.txt b/BAFG/MSBNK-BAFG-CSL2311091548.txt index 3c904923a6f..6d24529f086 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091548.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091548.txt @@ -15,6 +15,7 @@ CH$SMILES: c1cc2c(c(c1)O)[nH]nn2 CH$IUPAC: InChI=1S/C6H5N3O/c10-5-3-1-2-4-6(5)8-9-7-4/h1-3,10H,(H,7,8,9) CH$LINK: CAS 26725-51-9 CH$LINK: INCHIKEY JMTMSDXUXJISAY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000315; Organic compounds; Organoheterocyclic compounds; Benzotriazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091549.txt b/BAFG/MSBNK-BAFG-CSL2311091549.txt index 919e7350fda..bbc02c96fe1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091549.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091549.txt @@ -15,6 +15,7 @@ CH$SMILES: c1cc2c(c(c1)O)[nH]nn2 CH$IUPAC: InChI=1S/C6H5N3O/c10-5-3-1-2-4-6(5)8-9-7-4/h1-3,10H,(H,7,8,9) CH$LINK: CAS 26725-51-9 CH$LINK: INCHIKEY JMTMSDXUXJISAY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000315; Organic compounds; Organoheterocyclic compounds; Benzotriazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109155.txt b/BAFG/MSBNK-BAFG-CSL231109155.txt index ac03437d46a..a001729a5ff 100644 --- a/BAFG/MSBNK-BAFG-CSL231109155.txt +++ b/BAFG/MSBNK-BAFG-CSL231109155.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C=CC(=C1)C(C)(C)CC(C)(C)C)OCCOCC[N+](C)(C)CC2=CC=CC=C2 CH$IUPAC: InChI=1S/C28H44NO2/c1-23-20-25(28(5,6)22-27(2,3)4)14-15-26(23)31-19-18-30-17-16-29(7,8)21-24-12-10-9-11-13-24/h9-15,20H,16-19,21-22H2,1-8H3/q+1 CH$LINK: CAS 72013-76-4 CH$LINK: INCHIKEY UQOOPIMXBSPVJI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002811; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylpropanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091550.txt b/BAFG/MSBNK-BAFG-CSL2311091550.txt index 73a6c1b1612..e62382dd91c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091550.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091550.txt @@ -15,6 +15,7 @@ CH$SMILES: c1cc2c(c(c1)O)[nH]nn2 CH$IUPAC: InChI=1S/C6H5N3O/c10-5-3-1-2-4-6(5)8-9-7-4/h1-3,10H,(H,7,8,9) CH$LINK: CAS 26725-51-9 CH$LINK: INCHIKEY JMTMSDXUXJISAY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000315; Organic compounds; Organoheterocyclic compounds; Benzotriazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091551.txt b/BAFG/MSBNK-BAFG-CSL2311091551.txt index 77be4a114f0..4ef4f7424bb 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091551.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091551.txt @@ -15,6 +15,7 @@ CH$SMILES: c1cc2c(c(c1)O)[nH]nn2 CH$IUPAC: InChI=1S/C6H5N3O/c10-5-3-1-2-4-6(5)8-9-7-4/h1-3,10H,(H,7,8,9) CH$LINK: CAS 26725-51-9 CH$LINK: INCHIKEY JMTMSDXUXJISAY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000315; Organic compounds; Organoheterocyclic compounds; Benzotriazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091552.txt b/BAFG/MSBNK-BAFG-CSL2311091552.txt index e3255feb57b..601151216d8 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091552.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091552.txt @@ -15,6 +15,7 @@ CH$SMILES: c1cc2c(c(c1)O)[nH]nn2 CH$IUPAC: InChI=1S/C6H5N3O/c10-5-3-1-2-4-6(5)8-9-7-4/h1-3,10H,(H,7,8,9) CH$LINK: CAS 26725-51-9 CH$LINK: INCHIKEY JMTMSDXUXJISAY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000315; Organic compounds; Organoheterocyclic compounds; Benzotriazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091553.txt b/BAFG/MSBNK-BAFG-CSL2311091553.txt index 56b6696d038..d134836b1b2 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091553.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091553.txt @@ -15,6 +15,7 @@ CH$SMILES: OC(Cn1cncn1)(Cn2cncn2)c3ccc(F)cc3F CH$IUPAC: InChI=1S/C13H12F2N6O/c14-10-1-2-11(12(15)3-10)13(22,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9,22H,4-5H2 CH$LINK: CAS 86386-73-4 CH$LINK: INCHIKEY RFHAOTPXVQNOHP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091554.txt b/BAFG/MSBNK-BAFG-CSL2311091554.txt index 2c612514532..4fd3daed390 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091554.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091554.txt @@ -15,6 +15,7 @@ CH$SMILES: OC(Cn1cncn1)(Cn2cncn2)c3ccc(F)cc3F CH$IUPAC: InChI=1S/C13H12F2N6O/c14-10-1-2-11(12(15)3-10)13(22,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9,22H,4-5H2 CH$LINK: CAS 86386-73-4 CH$LINK: INCHIKEY RFHAOTPXVQNOHP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091555.txt b/BAFG/MSBNK-BAFG-CSL2311091555.txt index 512f22056d3..0cf398b9bc6 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091555.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091555.txt @@ -15,6 +15,7 @@ CH$SMILES: OC(Cn1cncn1)(Cn2cncn2)c3ccc(F)cc3F CH$IUPAC: InChI=1S/C13H12F2N6O/c14-10-1-2-11(12(15)3-10)13(22,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9,22H,4-5H2 CH$LINK: CAS 86386-73-4 CH$LINK: INCHIKEY RFHAOTPXVQNOHP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091556.txt b/BAFG/MSBNK-BAFG-CSL2311091556.txt index f7446eeaf9c..e52990649d1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091556.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091556.txt @@ -15,6 +15,7 @@ CH$SMILES: OC(Cn1cncn1)(Cn2cncn2)c3ccc(F)cc3F CH$IUPAC: InChI=1S/C13H12F2N6O/c14-10-1-2-11(12(15)3-10)13(22,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9,22H,4-5H2 CH$LINK: CAS 86386-73-4 CH$LINK: INCHIKEY RFHAOTPXVQNOHP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091557.txt b/BAFG/MSBNK-BAFG-CSL2311091557.txt index 4ca07570d55..f8a9f037d17 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091557.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091557.txt @@ -15,6 +15,7 @@ CH$SMILES: OC(Cn1cncn1)(Cn2cncn2)c3ccc(F)cc3F CH$IUPAC: InChI=1S/C13H12F2N6O/c14-10-1-2-11(12(15)3-10)13(22,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9,22H,4-5H2 CH$LINK: CAS 86386-73-4 CH$LINK: INCHIKEY RFHAOTPXVQNOHP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091558.txt b/BAFG/MSBNK-BAFG-CSL2311091558.txt index 8c252338160..2ce9d4dd6f3 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091558.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091558.txt @@ -15,6 +15,7 @@ CH$SMILES: OC(Cn1cncn1)(Cn2cncn2)c3ccc(F)cc3F CH$IUPAC: InChI=1S/C13H12F2N6O/c14-10-1-2-11(12(15)3-10)13(22,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9,22H,4-5H2 CH$LINK: CAS 86386-73-4 CH$LINK: INCHIKEY RFHAOTPXVQNOHP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091559.txt b/BAFG/MSBNK-BAFG-CSL2311091559.txt index aa67b443c3e..b0ffde0406c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091559.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091559.txt @@ -15,6 +15,7 @@ CH$SMILES: OC(Cn1cncn1)(Cn2cncn2)c3ccc(F)cc3F CH$IUPAC: InChI=1S/C13H12F2N6O/c14-10-1-2-11(12(15)3-10)13(22,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9,22H,4-5H2 CH$LINK: CAS 86386-73-4 CH$LINK: INCHIKEY RFHAOTPXVQNOHP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109156.txt b/BAFG/MSBNK-BAFG-CSL231109156.txt index 0b5d147e894..c1f551cb590 100644 --- a/BAFG/MSBNK-BAFG-CSL231109156.txt +++ b/BAFG/MSBNK-BAFG-CSL231109156.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C=CC(=C1)C(C)(C)CC(C)(C)C)OCCOCC[N+](C)(C)CC2=CC=CC=C2 CH$IUPAC: InChI=1S/C28H44NO2/c1-23-20-25(28(5,6)22-27(2,3)4)14-15-26(23)31-19-18-30-17-16-29(7,8)21-24-12-10-9-11-13-24/h9-15,20H,16-19,21-22H2,1-8H3/q+1 CH$LINK: CAS 72013-76-4 CH$LINK: INCHIKEY UQOOPIMXBSPVJI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002811; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylpropanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091560.txt b/BAFG/MSBNK-BAFG-CSL2311091560.txt index 6881227299f..4e235ae4061 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091560.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091560.txt @@ -15,6 +15,7 @@ CH$SMILES: OC(Cn1cncn1)(Cn2cncn2)c3ccc(F)cc3F CH$IUPAC: InChI=1S/C13H12F2N6O/c14-10-1-2-11(12(15)3-10)13(22,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9,22H,4-5H2 CH$LINK: CAS 86386-73-4 CH$LINK: INCHIKEY RFHAOTPXVQNOHP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091561.txt b/BAFG/MSBNK-BAFG-CSL2311091561.txt index 1c07c01505c..00fda89dc87 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091561.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091561.txt @@ -15,6 +15,7 @@ CH$SMILES: OC(Cn1cncn1)(Cn2cncn2)c3ccc(F)cc3F CH$IUPAC: InChI=1S/C13H12F2N6O/c14-10-1-2-11(12(15)3-10)13(22,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9,22H,4-5H2 CH$LINK: CAS 86386-73-4 CH$LINK: INCHIKEY RFHAOTPXVQNOHP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091562.txt b/BAFG/MSBNK-BAFG-CSL2311091562.txt index 33282cad9c1..7a27cdd3b08 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091562.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091562.txt @@ -15,6 +15,7 @@ CH$SMILES: OC(Cn1cncn1)(Cn2cncn2)c3ccc(F)cc3F CH$IUPAC: InChI=1S/C13H12F2N6O/c14-10-1-2-11(12(15)3-10)13(22,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9,22H,4-5H2 CH$LINK: CAS 86386-73-4 CH$LINK: INCHIKEY RFHAOTPXVQNOHP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091563.txt b/BAFG/MSBNK-BAFG-CSL2311091563.txt index 43b65c016b3..a4a9c837e4a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091563.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091563.txt @@ -15,6 +15,7 @@ CH$SMILES: OC(Cn1cncn1)(Cn2cncn2)c3ccc(F)cc3F CH$IUPAC: InChI=1S/C13H12F2N6O/c14-10-1-2-11(12(15)3-10)13(22,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9,22H,4-5H2 CH$LINK: CAS 86386-73-4 CH$LINK: INCHIKEY RFHAOTPXVQNOHP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091564.txt b/BAFG/MSBNK-BAFG-CSL2311091564.txt index 2893028df76..79c2aab7636 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091564.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091564.txt @@ -15,6 +15,7 @@ CH$SMILES: OC(Cn1cncn1)(Cn2cncn2)c3ccc(F)cc3F CH$IUPAC: InChI=1S/C13H12F2N6O/c14-10-1-2-11(12(15)3-10)13(22,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9,22H,4-5H2 CH$LINK: CAS 86386-73-4 CH$LINK: INCHIKEY RFHAOTPXVQNOHP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091565.txt b/BAFG/MSBNK-BAFG-CSL2311091565.txt index d9a024373ce..17a84026dd6 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091565.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091565.txt @@ -15,6 +15,7 @@ CH$SMILES: OC(Cn1cncn1)(Cn2cncn2)c3ccc(F)cc3F CH$IUPAC: InChI=1S/C13H12F2N6O/c14-10-1-2-11(12(15)3-10)13(22,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9,22H,4-5H2 CH$LINK: CAS 86386-73-4 CH$LINK: INCHIKEY RFHAOTPXVQNOHP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091566.txt b/BAFG/MSBNK-BAFG-CSL2311091566.txt index 76a160dc2c4..86d36085f8c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091566.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091566.txt @@ -15,6 +15,7 @@ CH$SMILES: OC(Cn1cncn1)(Cn2cncn2)c3ccc(F)cc3F CH$IUPAC: InChI=1S/C13H12F2N6O/c14-10-1-2-11(12(15)3-10)13(22,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9,22H,4-5H2 CH$LINK: CAS 86386-73-4 CH$LINK: INCHIKEY RFHAOTPXVQNOHP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091567.txt b/BAFG/MSBNK-BAFG-CSL2311091567.txt index ed18e038b5b..7bc40ba705b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091567.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091567.txt @@ -15,6 +15,7 @@ CH$SMILES: OC(Cn1cncn1)(Cn2cncn2)c3ccc(F)cc3F CH$IUPAC: InChI=1S/C13H12F2N6O/c14-10-1-2-11(12(15)3-10)13(22,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9,22H,4-5H2 CH$LINK: CAS 86386-73-4 CH$LINK: INCHIKEY RFHAOTPXVQNOHP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091568.txt b/BAFG/MSBNK-BAFG-CSL2311091568.txt index 988a822589e..55a1f6e2dab 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091568.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091568.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNC1=NC(=O)N=C(N1)NC(C)(C)C CH$IUPAC: InChI=1S/C9H17N5O/c1-5-10-6-11-7(13-8(15)12-6)14-9(2,3)4/h5H2,1-4H3,(H3,10,11,12,13,14,15) CH$LINK: CAS 66753-07-9 CH$LINK: INCHIKEY OYTCZOJKXCTBHG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001693; Organic compounds; Organoheterocyclic compounds; Triazines; Aminotriazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091569.txt b/BAFG/MSBNK-BAFG-CSL2311091569.txt index eea7c21010d..58026c7fff1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091569.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091569.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNC1=NC(=O)N=C(N1)NC(C)(C)C CH$IUPAC: InChI=1S/C9H17N5O/c1-5-10-6-11-7(13-8(15)12-6)14-9(2,3)4/h5H2,1-4H3,(H3,10,11,12,13,14,15) CH$LINK: CAS 66753-07-9 CH$LINK: INCHIKEY OYTCZOJKXCTBHG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001693; Organic compounds; Organoheterocyclic compounds; Triazines; Aminotriazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109157.txt b/BAFG/MSBNK-BAFG-CSL231109157.txt index 079bfaf8b0b..cbb1d64ae0c 100644 --- a/BAFG/MSBNK-BAFG-CSL231109157.txt +++ b/BAFG/MSBNK-BAFG-CSL231109157.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C=CC(=C1)C(C)(C)CC(C)(C)C)OCCOCC[N+](C)(C)CC2=CC=CC=C2 CH$IUPAC: InChI=1S/C28H44NO2/c1-23-20-25(28(5,6)22-27(2,3)4)14-15-26(23)31-19-18-30-17-16-29(7,8)21-24-12-10-9-11-13-24/h9-15,20H,16-19,21-22H2,1-8H3/q+1 CH$LINK: CAS 72013-76-4 CH$LINK: INCHIKEY UQOOPIMXBSPVJI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002811; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylpropanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091570.txt b/BAFG/MSBNK-BAFG-CSL2311091570.txt index c98b513a443..3d8f14d593c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091570.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091570.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNC1=NC(=O)N=C(N1)NC(C)(C)C CH$IUPAC: InChI=1S/C9H17N5O/c1-5-10-6-11-7(13-8(15)12-6)14-9(2,3)4/h5H2,1-4H3,(H3,10,11,12,13,14,15) CH$LINK: CAS 66753-07-9 CH$LINK: INCHIKEY OYTCZOJKXCTBHG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001693; Organic compounds; Organoheterocyclic compounds; Triazines; Aminotriazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091571.txt b/BAFG/MSBNK-BAFG-CSL2311091571.txt index 955ea930f62..22f3b95408e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091571.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091571.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNC1=NC(=O)N=C(N1)NC(C)(C)C CH$IUPAC: InChI=1S/C9H17N5O/c1-5-10-6-11-7(13-8(15)12-6)14-9(2,3)4/h5H2,1-4H3,(H3,10,11,12,13,14,15) CH$LINK: CAS 66753-07-9 CH$LINK: INCHIKEY OYTCZOJKXCTBHG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001693; Organic compounds; Organoheterocyclic compounds; Triazines; Aminotriazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091572.txt b/BAFG/MSBNK-BAFG-CSL2311091572.txt index c767dfc3783..c47cbfd9cdb 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091572.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091572.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNC1=NC(=O)N=C(N1)NC(C)(C)C CH$IUPAC: InChI=1S/C9H17N5O/c1-5-10-6-11-7(13-8(15)12-6)14-9(2,3)4/h5H2,1-4H3,(H3,10,11,12,13,14,15) CH$LINK: CAS 66753-07-9 CH$LINK: INCHIKEY OYTCZOJKXCTBHG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001693; Organic compounds; Organoheterocyclic compounds; Triazines; Aminotriazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091573.txt b/BAFG/MSBNK-BAFG-CSL2311091573.txt index 01e113952fa..6e65cdf98b4 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091573.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091573.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNC1=NC(=O)N=C(N1)NC(C)(C)C CH$IUPAC: InChI=1S/C9H17N5O/c1-5-10-6-11-7(13-8(15)12-6)14-9(2,3)4/h5H2,1-4H3,(H3,10,11,12,13,14,15) CH$LINK: CAS 66753-07-9 CH$LINK: INCHIKEY OYTCZOJKXCTBHG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001693; Organic compounds; Organoheterocyclic compounds; Triazines; Aminotriazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091574.txt b/BAFG/MSBNK-BAFG-CSL2311091574.txt index 13d2de244a7..0608f8490dc 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091574.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091574.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNC1=NC(=O)N=C(N1)NC(C)(C)C CH$IUPAC: InChI=1S/C9H17N5O/c1-5-10-6-11-7(13-8(15)12-6)14-9(2,3)4/h5H2,1-4H3,(H3,10,11,12,13,14,15) CH$LINK: CAS 66753-07-9 CH$LINK: INCHIKEY OYTCZOJKXCTBHG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001693; Organic compounds; Organoheterocyclic compounds; Triazines; Aminotriazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091575.txt b/BAFG/MSBNK-BAFG-CSL2311091575.txt index b3fe2c4cf8b..45766b61866 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091575.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091575.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNC1=NC(=O)N=C(N1)NC(C)(C)C CH$IUPAC: InChI=1S/C9H17N5O/c1-5-10-6-11-7(13-8(15)12-6)14-9(2,3)4/h5H2,1-4H3,(H3,10,11,12,13,14,15) CH$LINK: CAS 66753-07-9 CH$LINK: INCHIKEY OYTCZOJKXCTBHG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001693; Organic compounds; Organoheterocyclic compounds; Triazines; Aminotriazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091576.txt b/BAFG/MSBNK-BAFG-CSL2311091576.txt index 25bd11283fb..3b8fc5634ac 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091576.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091576.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNC1=NC(=O)N=C(N1)NC(C)(C)C CH$IUPAC: InChI=1S/C9H17N5O/c1-5-10-6-11-7(13-8(15)12-6)14-9(2,3)4/h5H2,1-4H3,(H3,10,11,12,13,14,15) CH$LINK: CAS 66753-07-9 CH$LINK: INCHIKEY OYTCZOJKXCTBHG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001693; Organic compounds; Organoheterocyclic compounds; Triazines; Aminotriazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091577.txt b/BAFG/MSBNK-BAFG-CSL2311091577.txt index a27a3baf0cf..dcab111941f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091577.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091577.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNC1=NC(=O)N=C(N1)NC(C)(C)C CH$IUPAC: InChI=1S/C9H17N5O/c1-5-10-6-11-7(13-8(15)12-6)14-9(2,3)4/h5H2,1-4H3,(H3,10,11,12,13,14,15) CH$LINK: CAS 66753-07-9 CH$LINK: INCHIKEY OYTCZOJKXCTBHG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001693; Organic compounds; Organoheterocyclic compounds; Triazines; Aminotriazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091578.txt b/BAFG/MSBNK-BAFG-CSL2311091578.txt index 7d16e31be12..df0e35503f2 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091578.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091578.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNC1=NC(=O)N=C(N1)NC(C)(C)C CH$IUPAC: InChI=1S/C9H17N5O/c1-5-10-6-11-7(13-8(15)12-6)14-9(2,3)4/h5H2,1-4H3,(H3,10,11,12,13,14,15) CH$LINK: CAS 66753-07-9 CH$LINK: INCHIKEY OYTCZOJKXCTBHG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001693; Organic compounds; Organoheterocyclic compounds; Triazines; Aminotriazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091579.txt b/BAFG/MSBNK-BAFG-CSL2311091579.txt index 04fb08bc1b7..c946e064a15 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091579.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091579.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNC1=NC(=O)N=C(N1)NC(C)(C)C CH$IUPAC: InChI=1S/C9H17N5O/c1-5-10-6-11-7(13-8(15)12-6)14-9(2,3)4/h5H2,1-4H3,(H3,10,11,12,13,14,15) CH$LINK: CAS 66753-07-9 CH$LINK: INCHIKEY OYTCZOJKXCTBHG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001693; Organic compounds; Organoheterocyclic compounds; Triazines; Aminotriazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109158.txt b/BAFG/MSBNK-BAFG-CSL231109158.txt index 76cd280ea68..936141a7d0d 100644 --- a/BAFG/MSBNK-BAFG-CSL231109158.txt +++ b/BAFG/MSBNK-BAFG-CSL231109158.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C=CC(=C1)C(C)(C)CC(C)(C)C)OCCOCC[N+](C)(C)CC2=CC=CC=C2 CH$IUPAC: InChI=1S/C28H44NO2/c1-23-20-25(28(5,6)22-27(2,3)4)14-15-26(23)31-19-18-30-17-16-29(7,8)21-24-12-10-9-11-13-24/h9-15,20H,16-19,21-22H2,1-8H3/q+1 CH$LINK: CAS 72013-76-4 CH$LINK: INCHIKEY UQOOPIMXBSPVJI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002811; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylpropanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091580.txt b/BAFG/MSBNK-BAFG-CSL2311091580.txt index 67262ce3b14..340ddcc4813 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091580.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091580.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNC1=NC(=O)N=C(N1)NC(C)(C)C CH$IUPAC: InChI=1S/C9H17N5O/c1-5-10-6-11-7(13-8(15)12-6)14-9(2,3)4/h5H2,1-4H3,(H3,10,11,12,13,14,15) CH$LINK: CAS 66753-07-9 CH$LINK: INCHIKEY OYTCZOJKXCTBHG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001693; Organic compounds; Organoheterocyclic compounds; Triazines; Aminotriazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091581.txt b/BAFG/MSBNK-BAFG-CSL2311091581.txt index 573a3fab571..b857df62e7c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091581.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091581.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNC1=NC(=O)N=C(N1)NC(C)(C)C CH$IUPAC: InChI=1S/C9H17N5O/c1-5-10-6-11-7(13-8(15)12-6)14-9(2,3)4/h5H2,1-4H3,(H3,10,11,12,13,14,15) CH$LINK: CAS 66753-07-9 CH$LINK: INCHIKEY OYTCZOJKXCTBHG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001693; Organic compounds; Organoheterocyclic compounds; Triazines; Aminotriazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091582.txt b/BAFG/MSBNK-BAFG-CSL2311091582.txt index 394927ca516..4fef05e4092 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091582.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091582.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNC1=NC(=O)N=C(N1)NC(C)(C)C CH$IUPAC: InChI=1S/C9H17N5O/c1-5-10-6-11-7(13-8(15)12-6)14-9(2,3)4/h5H2,1-4H3,(H3,10,11,12,13,14,15) CH$LINK: CAS 66753-07-9 CH$LINK: INCHIKEY OYTCZOJKXCTBHG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001693; Organic compounds; Organoheterocyclic compounds; Triazines; Aminotriazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091583.txt b/BAFG/MSBNK-BAFG-CSL2311091583.txt index 6166eac9787..f1c5e1506a8 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091583.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091583.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNC1=NC(=O)N=C(N1)NC(C)(C)C CH$IUPAC: InChI=1S/C9H17N5O/c1-5-10-6-11-7(13-8(15)12-6)14-9(2,3)4/h5H2,1-4H3,(H3,10,11,12,13,14,15) CH$LINK: CAS 66753-07-9 CH$LINK: INCHIKEY OYTCZOJKXCTBHG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001693; Organic compounds; Organoheterocyclic compounds; Triazines; Aminotriazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091584.txt b/BAFG/MSBNK-BAFG-CSL2311091584.txt index 8425cd044d4..da12ae050c6 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091584.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091584.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(Oc1ccc(Cl)cc1C)C(O)=O CH$IUPAC: InChI=1S/C10H11ClO3/c1-6-5-8(11)3-4-9(6)14-7(2)10(12)13/h3-5,7H,1-2H3,(H,12,13) CH$LINK: CAS 93-65-2 CH$LINK: INCHIKEY WNTGYJSOUMFZEP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004676; Organic compounds; Benzenoids; Benzene and substituted derivatives; 2-phenoxypropionic acids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091585.txt b/BAFG/MSBNK-BAFG-CSL2311091585.txt index 479a28aba4e..e6ca36741c0 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091585.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091585.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(Oc1ccc(Cl)cc1C)C(O)=O CH$IUPAC: InChI=1S/C10H11ClO3/c1-6-5-8(11)3-4-9(6)14-7(2)10(12)13/h3-5,7H,1-2H3,(H,12,13) CH$LINK: CAS 93-65-2 CH$LINK: INCHIKEY WNTGYJSOUMFZEP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004676; Organic compounds; Benzenoids; Benzene and substituted derivatives; 2-phenoxypropionic acids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091586.txt b/BAFG/MSBNK-BAFG-CSL2311091586.txt index d3a1465a1d0..17561a5bb7f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091586.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091586.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(Oc1ccc(Cl)cc1C)C(O)=O CH$IUPAC: InChI=1S/C10H11ClO3/c1-6-5-8(11)3-4-9(6)14-7(2)10(12)13/h3-5,7H,1-2H3,(H,12,13) CH$LINK: CAS 93-65-2 CH$LINK: INCHIKEY WNTGYJSOUMFZEP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004676; Organic compounds; Benzenoids; Benzene and substituted derivatives; 2-phenoxypropionic acids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091587.txt b/BAFG/MSBNK-BAFG-CSL2311091587.txt index f9e1f5d3b20..b9a4e333820 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091587.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091587.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(Oc1ccc(Cl)cc1C)C(O)=O CH$IUPAC: InChI=1S/C10H11ClO3/c1-6-5-8(11)3-4-9(6)14-7(2)10(12)13/h3-5,7H,1-2H3,(H,12,13) CH$LINK: CAS 93-65-2 CH$LINK: INCHIKEY WNTGYJSOUMFZEP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004676; Organic compounds; Benzenoids; Benzene and substituted derivatives; 2-phenoxypropionic acids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091588.txt b/BAFG/MSBNK-BAFG-CSL2311091588.txt index aed9d28c3d7..440c0ffd9b8 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091588.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091588.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(Oc1ccc(Cl)cc1C)C(O)=O CH$IUPAC: InChI=1S/C10H11ClO3/c1-6-5-8(11)3-4-9(6)14-7(2)10(12)13/h3-5,7H,1-2H3,(H,12,13) CH$LINK: CAS 93-65-2 CH$LINK: INCHIKEY WNTGYJSOUMFZEP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004676; Organic compounds; Benzenoids; Benzene and substituted derivatives; 2-phenoxypropionic acids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091589.txt b/BAFG/MSBNK-BAFG-CSL2311091589.txt index 35dea714e7e..0c2ba865121 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091589.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091589.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(Oc1ccc(Cl)cc1C)C(O)=O CH$IUPAC: InChI=1S/C10H11ClO3/c1-6-5-8(11)3-4-9(6)14-7(2)10(12)13/h3-5,7H,1-2H3,(H,12,13) CH$LINK: CAS 93-65-2 CH$LINK: INCHIKEY WNTGYJSOUMFZEP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004676; Organic compounds; Benzenoids; Benzene and substituted derivatives; 2-phenoxypropionic acids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109159.txt b/BAFG/MSBNK-BAFG-CSL231109159.txt index 41c80948d51..b0bbb983769 100644 --- a/BAFG/MSBNK-BAFG-CSL231109159.txt +++ b/BAFG/MSBNK-BAFG-CSL231109159.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C=CC(=C1)C(C)(C)CC(C)(C)C)OCCOCC[N+](C)(C)CC2=CC=CC=C2 CH$IUPAC: InChI=1S/C28H44NO2/c1-23-20-25(28(5,6)22-27(2,3)4)14-15-26(23)31-19-18-30-17-16-29(7,8)21-24-12-10-9-11-13-24/h9-15,20H,16-19,21-22H2,1-8H3/q+1 CH$LINK: CAS 72013-76-4 CH$LINK: INCHIKEY UQOOPIMXBSPVJI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002811; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylpropanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091590.txt b/BAFG/MSBNK-BAFG-CSL2311091590.txt index 3584d2defaa..aaaaf205e79 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091590.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091590.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(Oc1ccc(Cl)cc1C)C(O)=O CH$IUPAC: InChI=1S/C10H11ClO3/c1-6-5-8(11)3-4-9(6)14-7(2)10(12)13/h3-5,7H,1-2H3,(H,12,13) CH$LINK: CAS 93-65-2 CH$LINK: INCHIKEY WNTGYJSOUMFZEP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004676; Organic compounds; Benzenoids; Benzene and substituted derivatives; 2-phenoxypropionic acids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091591.txt b/BAFG/MSBNK-BAFG-CSL2311091591.txt index 0af0c783ea7..098275055f6 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091591.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091591.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(Oc1ccc(Cl)cc1C)C(O)=O CH$IUPAC: InChI=1S/C10H11ClO3/c1-6-5-8(11)3-4-9(6)14-7(2)10(12)13/h3-5,7H,1-2H3,(H,12,13) CH$LINK: CAS 93-65-2 CH$LINK: INCHIKEY WNTGYJSOUMFZEP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004676; Organic compounds; Benzenoids; Benzene and substituted derivatives; 2-phenoxypropionic acids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091592.txt b/BAFG/MSBNK-BAFG-CSL2311091592.txt index 3dd353e37a5..d34ea1d3378 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091592.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091592.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(Oc1ccc(Cl)cc1C)C(O)=O CH$IUPAC: InChI=1S/C10H11ClO3/c1-6-5-8(11)3-4-9(6)14-7(2)10(12)13/h3-5,7H,1-2H3,(H,12,13) CH$LINK: CAS 93-65-2 CH$LINK: INCHIKEY WNTGYJSOUMFZEP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004676; Organic compounds; Benzenoids; Benzene and substituted derivatives; 2-phenoxypropionic acids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091593.txt b/BAFG/MSBNK-BAFG-CSL2311091593.txt index ee25a0debfa..3061f6f1e35 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091593.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091593.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(Oc1ccc(Cl)cc1C)C(O)=O CH$IUPAC: InChI=1S/C10H11ClO3/c1-6-5-8(11)3-4-9(6)14-7(2)10(12)13/h3-5,7H,1-2H3,(H,12,13) CH$LINK: CAS 93-65-2 CH$LINK: INCHIKEY WNTGYJSOUMFZEP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004676; Organic compounds; Benzenoids; Benzene and substituted derivatives; 2-phenoxypropionic acids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091594.txt b/BAFG/MSBNK-BAFG-CSL2311091594.txt index 15ca40f01ed..77f9952464c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091594.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091594.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(Oc1ccc(Cl)cc1C)C(O)=O CH$IUPAC: InChI=1S/C10H11ClO3/c1-6-5-8(11)3-4-9(6)14-7(2)10(12)13/h3-5,7H,1-2H3,(H,12,13) CH$LINK: CAS 93-65-2 CH$LINK: INCHIKEY WNTGYJSOUMFZEP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004676; Organic compounds; Benzenoids; Benzene and substituted derivatives; 2-phenoxypropionic acids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091595.txt b/BAFG/MSBNK-BAFG-CSL2311091595.txt index d106428788d..be6f0845386 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091595.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091595.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(Oc1ccc(Cl)cc1C)C(O)=O CH$IUPAC: InChI=1S/C10H11ClO3/c1-6-5-8(11)3-4-9(6)14-7(2)10(12)13/h3-5,7H,1-2H3,(H,12,13) CH$LINK: CAS 93-65-2 CH$LINK: INCHIKEY WNTGYJSOUMFZEP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004676; Organic compounds; Benzenoids; Benzene and substituted derivatives; 2-phenoxypropionic acids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091596.txt b/BAFG/MSBNK-BAFG-CSL2311091596.txt index c3104056319..49da9b66c36 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091596.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091596.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(Oc1ccc(Cl)cc1C)C(O)=O CH$IUPAC: InChI=1S/C10H11ClO3/c1-6-5-8(11)3-4-9(6)14-7(2)10(12)13/h3-5,7H,1-2H3,(H,12,13) CH$LINK: CAS 93-65-2 CH$LINK: INCHIKEY WNTGYJSOUMFZEP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004676; Organic compounds; Benzenoids; Benzene and substituted derivatives; 2-phenoxypropionic acids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091597.txt b/BAFG/MSBNK-BAFG-CSL2311091597.txt index 157538254ff..b82671c1533 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091597.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091597.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(Oc1ccc(Cl)cc1C)C(O)=O CH$IUPAC: InChI=1S/C10H11ClO3/c1-6-5-8(11)3-4-9(6)14-7(2)10(12)13/h3-5,7H,1-2H3,(H,12,13) CH$LINK: CAS 93-65-2 CH$LINK: INCHIKEY WNTGYJSOUMFZEP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004676; Organic compounds; Benzenoids; Benzene and substituted derivatives; 2-phenoxypropionic acids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091598.txt b/BAFG/MSBNK-BAFG-CSL2311091598.txt index 712dcd27ad6..607cd005e99 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091598.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091598.txt @@ -15,6 +15,7 @@ CH$SMILES: NC1=NC(=O)c2ncn(C3OC(CO)C(O)C3O)c2N1 CH$IUPAC: InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19) CH$LINK: CAS 118-00-3 CH$LINK: INCHIKEY NYHBQMYGNKIUIF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000479; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23110916.txt b/BAFG/MSBNK-BAFG-CSL23110916.txt index de0dd147548..3a027241934 100644 --- a/BAFG/MSBNK-BAFG-CSL23110916.txt +++ b/BAFG/MSBNK-BAFG-CSL23110916.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCC[N+](C)(C)CCNC(=O)CCCCCCCCCCC CH$IUPAC: InChI=1S/C30H62N2O/c1-5-7-9-11-13-15-16-17-19-21-23-25-28-32(3,4)29-27-31-30(33)26-24-22-20-18-14-12-10-8-6-2/h5-29H2,1-4H3/p+1 CH$LINK: CAS 114622-57-0 CH$LINK: INCHIKEY FFBIRENCNBBTSF-UHFFFAOYSA-O +CH$LINK: ChemOnt CHEMONTID:0000331; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty amides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109160.txt b/BAFG/MSBNK-BAFG-CSL231109160.txt index 77996f4d7b7..29ef7a9d685 100644 --- a/BAFG/MSBNK-BAFG-CSL231109160.txt +++ b/BAFG/MSBNK-BAFG-CSL231109160.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C=CC(=C1)C(C)(C)CC(C)(C)C)OCCOCC[N+](C)(C)CC2=CC=CC=C2 CH$IUPAC: InChI=1S/C28H44NO2/c1-23-20-25(28(5,6)22-27(2,3)4)14-15-26(23)31-19-18-30-17-16-29(7,8)21-24-12-10-9-11-13-24/h9-15,20H,16-19,21-22H2,1-8H3/q+1 CH$LINK: CAS 72013-76-4 CH$LINK: INCHIKEY UQOOPIMXBSPVJI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002811; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylpropanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091600.txt b/BAFG/MSBNK-BAFG-CSL2311091600.txt index 22d6c95346b..bcfd0f08d41 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091600.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091600.txt @@ -15,6 +15,7 @@ CH$SMILES: NC1=NC(=O)c2ncn(C3OC(CO)C(O)C3O)c2N1 CH$IUPAC: InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19) CH$LINK: CAS 118-00-3 CH$LINK: INCHIKEY NYHBQMYGNKIUIF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000479; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091601.txt b/BAFG/MSBNK-BAFG-CSL2311091601.txt index aae30c91100..4c6490c8df9 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091601.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091601.txt @@ -15,6 +15,7 @@ CH$SMILES: NC1=NC(=O)c2ncn(C3OC(CO)C(O)C3O)c2N1 CH$IUPAC: InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19) CH$LINK: CAS 118-00-3 CH$LINK: INCHIKEY NYHBQMYGNKIUIF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000479; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091602.txt b/BAFG/MSBNK-BAFG-CSL2311091602.txt index 06bc649cd19..0f586e5defc 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091602.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091602.txt @@ -15,6 +15,7 @@ CH$SMILES: NC1=NC(=O)c2ncn(C3OC(CO)C(O)C3O)c2N1 CH$IUPAC: InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19) CH$LINK: CAS 118-00-3 CH$LINK: INCHIKEY NYHBQMYGNKIUIF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000479; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091604.txt b/BAFG/MSBNK-BAFG-CSL2311091604.txt index 09559643fcc..3bc4aba89a3 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091604.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091604.txt @@ -15,6 +15,7 @@ CH$SMILES: NC1=NC(=O)c2ncn(C3OC(CO)C(O)C3O)c2N1 CH$IUPAC: InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19) CH$LINK: CAS 118-00-3 CH$LINK: INCHIKEY NYHBQMYGNKIUIF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000479; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091605.txt b/BAFG/MSBNK-BAFG-CSL2311091605.txt index a4f393bd712..c03e1a6d936 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091605.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091605.txt @@ -15,6 +15,7 @@ CH$SMILES: NC1=NC(=O)c2ncn(C3OC(CO)C(O)C3O)c2N1 CH$IUPAC: InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19) CH$LINK: CAS 118-00-3 CH$LINK: INCHIKEY NYHBQMYGNKIUIF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000479; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091606.txt b/BAFG/MSBNK-BAFG-CSL2311091606.txt index dbef511b359..643d276af68 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091606.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091606.txt @@ -15,6 +15,7 @@ CH$SMILES: COCC(=O)Nc1c(I)c(C(=O)NCC(O)CO)c(I)c(c1I)C(=O)N(C)CC(O)CO CH$IUPAC: InChI=1S/C18H24I3N3O8/c1-24(4-9(28)6-26)18(31)12-13(19)11(17(30)22-3-8(27)5-25)14(20)16(15(12)21)23-10(29)7-32-2/h8-9,25-28H,3-7H2,1-2H3,(H,22,30)(H,23,29) CH$LINK: CAS 73334-07-3 CH$LINK: INCHIKEY DGAIEPBNLOQYER-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091607.txt b/BAFG/MSBNK-BAFG-CSL2311091607.txt index 008851ddcac..c8361d172c0 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091607.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091607.txt @@ -15,6 +15,7 @@ CH$SMILES: COCC(=O)Nc1c(I)c(C(=O)NCC(O)CO)c(I)c(c1I)C(=O)N(C)CC(O)CO CH$IUPAC: InChI=1S/C18H24I3N3O8/c1-24(4-9(28)6-26)18(31)12-13(19)11(17(30)22-3-8(27)5-25)14(20)16(15(12)21)23-10(29)7-32-2/h8-9,25-28H,3-7H2,1-2H3,(H,22,30)(H,23,29) CH$LINK: CAS 73334-07-3 CH$LINK: INCHIKEY DGAIEPBNLOQYER-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091608.txt b/BAFG/MSBNK-BAFG-CSL2311091608.txt index 68c9b829089..153e69fa774 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091608.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091608.txt @@ -15,6 +15,7 @@ CH$SMILES: COCC(=O)Nc1c(I)c(C(=O)NCC(O)CO)c(I)c(c1I)C(=O)N(C)CC(O)CO CH$IUPAC: InChI=1S/C18H24I3N3O8/c1-24(4-9(28)6-26)18(31)12-13(19)11(17(30)22-3-8(27)5-25)14(20)16(15(12)21)23-10(29)7-32-2/h8-9,25-28H,3-7H2,1-2H3,(H,22,30)(H,23,29) CH$LINK: CAS 73334-07-3 CH$LINK: INCHIKEY DGAIEPBNLOQYER-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091609.txt b/BAFG/MSBNK-BAFG-CSL2311091609.txt index fdd3c8d1213..7a482a9cdd5 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091609.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091609.txt @@ -15,6 +15,7 @@ CH$SMILES: COCC(=O)Nc1c(I)c(C(=O)NCC(O)CO)c(I)c(c1I)C(=O)N(C)CC(O)CO CH$IUPAC: InChI=1S/C18H24I3N3O8/c1-24(4-9(28)6-26)18(31)12-13(19)11(17(30)22-3-8(27)5-25)14(20)16(15(12)21)23-10(29)7-32-2/h8-9,25-28H,3-7H2,1-2H3,(H,22,30)(H,23,29) CH$LINK: CAS 73334-07-3 CH$LINK: INCHIKEY DGAIEPBNLOQYER-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109161.txt b/BAFG/MSBNK-BAFG-CSL231109161.txt index f399470c7cf..da04acab0dd 100644 --- a/BAFG/MSBNK-BAFG-CSL231109161.txt +++ b/BAFG/MSBNK-BAFG-CSL231109161.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C=CC(=C1)C(C)(C)CC(C)(C)C)OCCOCC[N+](C)(C)CC2=CC=CC=C2 CH$IUPAC: InChI=1S/C28H44NO2/c1-23-20-25(28(5,6)22-27(2,3)4)14-15-26(23)31-19-18-30-17-16-29(7,8)21-24-12-10-9-11-13-24/h9-15,20H,16-19,21-22H2,1-8H3/q+1 CH$LINK: CAS 72013-76-4 CH$LINK: INCHIKEY UQOOPIMXBSPVJI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002811; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylpropanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091610.txt b/BAFG/MSBNK-BAFG-CSL2311091610.txt index d09004e0c51..4fc5a992ea7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091610.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091610.txt @@ -15,6 +15,7 @@ CH$SMILES: COCC(=O)Nc1c(I)c(C(=O)NCC(O)CO)c(I)c(c1I)C(=O)N(C)CC(O)CO CH$IUPAC: InChI=1S/C18H24I3N3O8/c1-24(4-9(28)6-26)18(31)12-13(19)11(17(30)22-3-8(27)5-25)14(20)16(15(12)21)23-10(29)7-32-2/h8-9,25-28H,3-7H2,1-2H3,(H,22,30)(H,23,29) CH$LINK: CAS 73334-07-3 CH$LINK: INCHIKEY DGAIEPBNLOQYER-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091611.txt b/BAFG/MSBNK-BAFG-CSL2311091611.txt index 8da39b60054..e43a18c6736 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091611.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091611.txt @@ -15,6 +15,7 @@ CH$SMILES: COCC(=O)Nc1c(I)c(C(=O)NCC(O)CO)c(I)c(c1I)C(=O)N(C)CC(O)CO CH$IUPAC: InChI=1S/C18H24I3N3O8/c1-24(4-9(28)6-26)18(31)12-13(19)11(17(30)22-3-8(27)5-25)14(20)16(15(12)21)23-10(29)7-32-2/h8-9,25-28H,3-7H2,1-2H3,(H,22,30)(H,23,29) CH$LINK: CAS 73334-07-3 CH$LINK: INCHIKEY DGAIEPBNLOQYER-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091612.txt b/BAFG/MSBNK-BAFG-CSL2311091612.txt index e6b64972dbc..617258163f0 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091612.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091612.txt @@ -15,6 +15,7 @@ CH$SMILES: COCC(=O)Nc1c(I)c(C(=O)NCC(O)CO)c(I)c(c1I)C(=O)N(C)CC(O)CO CH$IUPAC: InChI=1S/C18H24I3N3O8/c1-24(4-9(28)6-26)18(31)12-13(19)11(17(30)22-3-8(27)5-25)14(20)16(15(12)21)23-10(29)7-32-2/h8-9,25-28H,3-7H2,1-2H3,(H,22,30)(H,23,29) CH$LINK: CAS 73334-07-3 CH$LINK: INCHIKEY DGAIEPBNLOQYER-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091613.txt b/BAFG/MSBNK-BAFG-CSL2311091613.txt index b01faf9b1c5..7fdab74150b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091613.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091613.txt @@ -15,6 +15,7 @@ CH$SMILES: COCC(=O)Nc1c(I)c(C(=O)NCC(O)CO)c(I)c(c1I)C(=O)N(C)CC(O)CO CH$IUPAC: InChI=1S/C18H24I3N3O8/c1-24(4-9(28)6-26)18(31)12-13(19)11(17(30)22-3-8(27)5-25)14(20)16(15(12)21)23-10(29)7-32-2/h8-9,25-28H,3-7H2,1-2H3,(H,22,30)(H,23,29) CH$LINK: CAS 73334-07-3 CH$LINK: INCHIKEY DGAIEPBNLOQYER-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091614.txt b/BAFG/MSBNK-BAFG-CSL2311091614.txt index d6ebb0e5503..fd6d2c318c2 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091614.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091614.txt @@ -15,6 +15,7 @@ CH$SMILES: COCC(=O)Nc1c(I)c(C(=O)NCC(O)CO)c(I)c(c1I)C(=O)N(C)CC(O)CO CH$IUPAC: InChI=1S/C18H24I3N3O8/c1-24(4-9(28)6-26)18(31)12-13(19)11(17(30)22-3-8(27)5-25)14(20)16(15(12)21)23-10(29)7-32-2/h8-9,25-28H,3-7H2,1-2H3,(H,22,30)(H,23,29) CH$LINK: CAS 73334-07-3 CH$LINK: INCHIKEY DGAIEPBNLOQYER-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091615.txt b/BAFG/MSBNK-BAFG-CSL2311091615.txt index 8d20d480b0e..14bbf315148 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091615.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091615.txt @@ -15,6 +15,7 @@ CH$SMILES: COCC(=O)Nc1c(I)c(C(=O)NCC(O)CO)c(I)c(c1I)C(=O)N(C)CC(O)CO CH$IUPAC: InChI=1S/C18H24I3N3O8/c1-24(4-9(28)6-26)18(31)12-13(19)11(17(30)22-3-8(27)5-25)14(20)16(15(12)21)23-10(29)7-32-2/h8-9,25-28H,3-7H2,1-2H3,(H,22,30)(H,23,29) CH$LINK: CAS 73334-07-3 CH$LINK: INCHIKEY DGAIEPBNLOQYER-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091616.txt b/BAFG/MSBNK-BAFG-CSL2311091616.txt index 7f81d07b834..32839e20e39 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091616.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091616.txt @@ -15,6 +15,7 @@ CH$SMILES: COCC(=O)Nc1c(I)c(C(=O)NCC(O)CO)c(I)c(c1I)C(=O)N(C)CC(O)CO CH$IUPAC: InChI=1S/C18H24I3N3O8/c1-24(4-9(28)6-26)18(31)12-13(19)11(17(30)22-3-8(27)5-25)14(20)16(15(12)21)23-10(29)7-32-2/h8-9,25-28H,3-7H2,1-2H3,(H,22,30)(H,23,29) CH$LINK: CAS 73334-07-3 CH$LINK: INCHIKEY DGAIEPBNLOQYER-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091617.txt b/BAFG/MSBNK-BAFG-CSL2311091617.txt index a92940bf539..bfbc43d6724 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091617.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091617.txt @@ -15,6 +15,7 @@ CH$SMILES: COCC(=O)Nc1c(I)c(C(=O)NCC(O)CO)c(I)c(c1I)C(=O)N(C)CC(O)CO CH$IUPAC: InChI=1S/C18H24I3N3O8/c1-24(4-9(28)6-26)18(31)12-13(19)11(17(30)22-3-8(27)5-25)14(20)16(15(12)21)23-10(29)7-32-2/h8-9,25-28H,3-7H2,1-2H3,(H,22,30)(H,23,29) CH$LINK: CAS 73334-07-3 CH$LINK: INCHIKEY DGAIEPBNLOQYER-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091618.txt b/BAFG/MSBNK-BAFG-CSL2311091618.txt index e965949c08e..aab18a367cf 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091618.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091618.txt @@ -15,6 +15,7 @@ CH$SMILES: COCC(=O)Nc1c(I)c(C(=O)NCC(O)CO)c(I)c(c1I)C(=O)N(C)CC(O)CO CH$IUPAC: InChI=1S/C18H24I3N3O8/c1-24(4-9(28)6-26)18(31)12-13(19)11(17(30)22-3-8(27)5-25)14(20)16(15(12)21)23-10(29)7-32-2/h8-9,25-28H,3-7H2,1-2H3,(H,22,30)(H,23,29) CH$LINK: CAS 73334-07-3 CH$LINK: INCHIKEY DGAIEPBNLOQYER-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091619.txt b/BAFG/MSBNK-BAFG-CSL2311091619.txt index 4f31c264090..cbee6e5a9e4 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091619.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091619.txt @@ -15,6 +15,7 @@ CH$SMILES: COCC(=O)Nc1c(I)c(C(=O)NCC(O)CO)c(I)c(c1I)C(=O)N(C)CC(O)CO CH$IUPAC: InChI=1S/C18H24I3N3O8/c1-24(4-9(28)6-26)18(31)12-13(19)11(17(30)22-3-8(27)5-25)14(20)16(15(12)21)23-10(29)7-32-2/h8-9,25-28H,3-7H2,1-2H3,(H,22,30)(H,23,29) CH$LINK: CAS 73334-07-3 CH$LINK: INCHIKEY DGAIEPBNLOQYER-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109162.txt b/BAFG/MSBNK-BAFG-CSL231109162.txt index 95230a32191..fdce10f7a1f 100644 --- a/BAFG/MSBNK-BAFG-CSL231109162.txt +++ b/BAFG/MSBNK-BAFG-CSL231109162.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C=CC(=C1)C(C)(C)CC(C)(C)C)OCCOCC[N+](C)(C)CC2=CC=CC=C2 CH$IUPAC: InChI=1S/C28H44NO2/c1-23-20-25(28(5,6)22-27(2,3)4)14-15-26(23)31-19-18-30-17-16-29(7,8)21-24-12-10-9-11-13-24/h9-15,20H,16-19,21-22H2,1-8H3/q+1 CH$LINK: CAS 72013-76-4 CH$LINK: INCHIKEY UQOOPIMXBSPVJI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002811; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylpropanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091620.txt b/BAFG/MSBNK-BAFG-CSL2311091620.txt index c1122e78dfa..7626648f537 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091620.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091620.txt @@ -15,6 +15,7 @@ CH$SMILES: COCC(=O)Nc1c(I)c(C(=O)NCC(O)CO)c(I)c(c1I)C(=O)N(C)CC(O)CO CH$IUPAC: InChI=1S/C18H24I3N3O8/c1-24(4-9(28)6-26)18(31)12-13(19)11(17(30)22-3-8(27)5-25)14(20)16(15(12)21)23-10(29)7-32-2/h8-9,25-28H,3-7H2,1-2H3,(H,22,30)(H,23,29) CH$LINK: CAS 73334-07-3 CH$LINK: INCHIKEY DGAIEPBNLOQYER-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091621.txt b/BAFG/MSBNK-BAFG-CSL2311091621.txt index 30ec1753c9d..34454b01b9d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091621.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091621.txt @@ -15,6 +15,7 @@ CH$SMILES: COCC(=O)Nc1c(I)c(C(=O)NCC(O)CO)c(I)c(c1I)C(=O)N(C)CC(O)CO CH$IUPAC: InChI=1S/C18H24I3N3O8/c1-24(4-9(28)6-26)18(31)12-13(19)11(17(30)22-3-8(27)5-25)14(20)16(15(12)21)23-10(29)7-32-2/h8-9,25-28H,3-7H2,1-2H3,(H,22,30)(H,23,29) CH$LINK: CAS 73334-07-3 CH$LINK: INCHIKEY DGAIEPBNLOQYER-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091622.txt b/BAFG/MSBNK-BAFG-CSL2311091622.txt index 3a7723d14ba..f664c5fccbe 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091622.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091622.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1cc(O)c2C(=O)C=C(Oc2c1)c3ccccc3 CH$IUPAC: InChI=1S/C15H10O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-8,16-17H CH$LINK: CAS 480-40-0 CH$LINK: INCHIKEY RTIXKCRFFJGDFG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001615; Organic compounds; Phenylpropanoids and polyketides; Flavonoids; Flavones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091623.txt b/BAFG/MSBNK-BAFG-CSL2311091623.txt index a377a99968a..dd8d130568a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091623.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091623.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1cc(O)c2C(=O)C=C(Oc2c1)c3ccccc3 CH$IUPAC: InChI=1S/C15H10O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-8,16-17H CH$LINK: CAS 480-40-0 CH$LINK: INCHIKEY RTIXKCRFFJGDFG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001615; Organic compounds; Phenylpropanoids and polyketides; Flavonoids; Flavones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091624.txt b/BAFG/MSBNK-BAFG-CSL2311091624.txt index fe70e8d166c..4861358f441 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091624.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091624.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1cc(O)c2C(=O)C=C(Oc2c1)c3ccccc3 CH$IUPAC: InChI=1S/C15H10O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-8,16-17H CH$LINK: CAS 480-40-0 CH$LINK: INCHIKEY RTIXKCRFFJGDFG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001615; Organic compounds; Phenylpropanoids and polyketides; Flavonoids; Flavones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091625.txt b/BAFG/MSBNK-BAFG-CSL2311091625.txt index d37a9018355..6fc3f8dbf86 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091625.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091625.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1cc(O)c2C(=O)C=C(Oc2c1)c3ccccc3 CH$IUPAC: InChI=1S/C15H10O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-8,16-17H CH$LINK: CAS 480-40-0 CH$LINK: INCHIKEY RTIXKCRFFJGDFG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001615; Organic compounds; Phenylpropanoids and polyketides; Flavonoids; Flavones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091626.txt b/BAFG/MSBNK-BAFG-CSL2311091626.txt index 0e8fa913125..e7082577024 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091626.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091626.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1cc(O)c2C(=O)C=C(Oc2c1)c3ccccc3 CH$IUPAC: InChI=1S/C15H10O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-8,16-17H CH$LINK: CAS 480-40-0 CH$LINK: INCHIKEY RTIXKCRFFJGDFG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001615; Organic compounds; Phenylpropanoids and polyketides; Flavonoids; Flavones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091627.txt b/BAFG/MSBNK-BAFG-CSL2311091627.txt index 47d673cb3fe..d483878feb2 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091627.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091627.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1cc(O)c2C(=O)C=C(Oc2c1)c3ccccc3 CH$IUPAC: InChI=1S/C15H10O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-8,16-17H CH$LINK: CAS 480-40-0 CH$LINK: INCHIKEY RTIXKCRFFJGDFG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001615; Organic compounds; Phenylpropanoids and polyketides; Flavonoids; Flavones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091628.txt b/BAFG/MSBNK-BAFG-CSL2311091628.txt index bee591d5634..f90b3400068 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091628.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091628.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1cc(O)c2C(=O)C=C(Oc2c1)c3ccccc3 CH$IUPAC: InChI=1S/C15H10O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-8,16-17H CH$LINK: CAS 480-40-0 CH$LINK: INCHIKEY RTIXKCRFFJGDFG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001615; Organic compounds; Phenylpropanoids and polyketides; Flavonoids; Flavones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091629.txt b/BAFG/MSBNK-BAFG-CSL2311091629.txt index 1530da3af8d..6e99dbe426b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091629.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091629.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1cc(O)c2C(=O)C=C(Oc2c1)c3ccccc3 CH$IUPAC: InChI=1S/C15H10O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-8,16-17H CH$LINK: CAS 480-40-0 CH$LINK: INCHIKEY RTIXKCRFFJGDFG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001615; Organic compounds; Phenylpropanoids and polyketides; Flavonoids; Flavones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109163.txt b/BAFG/MSBNK-BAFG-CSL231109163.txt index d5ea78effb9..3134c96566e 100644 --- a/BAFG/MSBNK-BAFG-CSL231109163.txt +++ b/BAFG/MSBNK-BAFG-CSL231109163.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C=CC(=C1)C(C)(C)CC(C)(C)C)OCCOCC[N+](C)(C)CC2=CC=CC=C2 CH$IUPAC: InChI=1S/C28H44NO2/c1-23-20-25(28(5,6)22-27(2,3)4)14-15-26(23)31-19-18-30-17-16-29(7,8)21-24-12-10-9-11-13-24/h9-15,20H,16-19,21-22H2,1-8H3/q+1 CH$LINK: CAS 72013-76-4 CH$LINK: INCHIKEY UQOOPIMXBSPVJI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002811; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylpropanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091630.txt b/BAFG/MSBNK-BAFG-CSL2311091630.txt index 1c517d461f7..750fba6c4d9 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091630.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091630.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1cc(O)c2C(=O)C=C(Oc2c1)c3ccccc3 CH$IUPAC: InChI=1S/C15H10O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-8,16-17H CH$LINK: CAS 480-40-0 CH$LINK: INCHIKEY RTIXKCRFFJGDFG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001615; Organic compounds; Phenylpropanoids and polyketides; Flavonoids; Flavones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091631.txt b/BAFG/MSBNK-BAFG-CSL2311091631.txt index 4f75de1bb9f..810b4fb8aa3 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091631.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091631.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1cc(O)c2C(=O)C=C(Oc2c1)c3ccccc3 CH$IUPAC: InChI=1S/C15H10O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-8,16-17H CH$LINK: CAS 480-40-0 CH$LINK: INCHIKEY RTIXKCRFFJGDFG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001615; Organic compounds; Phenylpropanoids and polyketides; Flavonoids; Flavones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091632.txt b/BAFG/MSBNK-BAFG-CSL2311091632.txt index 8ec4199f81a..193d72d006d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091632.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091632.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1cc(O)c2C(=O)C=C(Oc2c1)c3ccccc3 CH$IUPAC: InChI=1S/C15H10O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-8,16-17H CH$LINK: CAS 480-40-0 CH$LINK: INCHIKEY RTIXKCRFFJGDFG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001615; Organic compounds; Phenylpropanoids and polyketides; Flavonoids; Flavones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091633.txt b/BAFG/MSBNK-BAFG-CSL2311091633.txt index 920f5fb245a..bd02afa4b36 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091633.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091633.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1cc(O)c2C(=O)C=C(Oc2c1)c3ccccc3 CH$IUPAC: InChI=1S/C15H10O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-8,16-17H CH$LINK: CAS 480-40-0 CH$LINK: INCHIKEY RTIXKCRFFJGDFG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001615; Organic compounds; Phenylpropanoids and polyketides; Flavonoids; Flavones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091634.txt b/BAFG/MSBNK-BAFG-CSL2311091634.txt index 5dbacc08b67..18952148994 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091634.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091634.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1cc(O)c2C(=O)C=C(Oc2c1)c3ccccc3 CH$IUPAC: InChI=1S/C15H10O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-8,16-17H CH$LINK: CAS 480-40-0 CH$LINK: INCHIKEY RTIXKCRFFJGDFG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001615; Organic compounds; Phenylpropanoids and polyketides; Flavonoids; Flavones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091635.txt b/BAFG/MSBNK-BAFG-CSL2311091635.txt index 0153a75dd93..97964a77905 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091635.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091635.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1cc(O)c2C(=O)C=C(Oc2c1)c3ccccc3 CH$IUPAC: InChI=1S/C15H10O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-8,16-17H CH$LINK: CAS 480-40-0 CH$LINK: INCHIKEY RTIXKCRFFJGDFG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001615; Organic compounds; Phenylpropanoids and polyketides; Flavonoids; Flavones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091636.txt b/BAFG/MSBNK-BAFG-CSL2311091636.txt index f3424702ffa..4f9444368d1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091636.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091636.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1cc(O)c2C(=O)C=C(Oc2c1)c3ccccc3 CH$IUPAC: InChI=1S/C15H10O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-8,16-17H CH$LINK: CAS 480-40-0 CH$LINK: INCHIKEY RTIXKCRFFJGDFG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001615; Organic compounds; Phenylpropanoids and polyketides; Flavonoids; Flavones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091637.txt b/BAFG/MSBNK-BAFG-CSL2311091637.txt index f80c7242907..8112d79af34 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091637.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091637.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1cc(O)c2C(=O)C=C(Oc2c1)c3ccccc3 CH$IUPAC: InChI=1S/C15H10O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-8,16-17H CH$LINK: CAS 480-40-0 CH$LINK: INCHIKEY RTIXKCRFFJGDFG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001615; Organic compounds; Phenylpropanoids and polyketides; Flavonoids; Flavones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091638.txt b/BAFG/MSBNK-BAFG-CSL2311091638.txt index 61cb39a8daa..eadfb08374d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091638.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091638.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[C@@H](C(=O)O)N1CCCC1=O CH$IUPAC: InChI=1S/C8H13NO3/c1-2-6(8(11)12)9-5-3-4-7(9)10/h6H,2-5H2,1H3,(H,11,12)/t6-/m0/s1 CH$LINK: CAS 102849-49-0 CH$LINK: INCHIKEY IODGAONBTQRGGG-LURJTMIESA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091639.txt b/BAFG/MSBNK-BAFG-CSL2311091639.txt index 24df41db3d2..90b483babc4 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091639.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091639.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[C@@H](C(=O)O)N1CCCC1=O CH$IUPAC: InChI=1S/C8H13NO3/c1-2-6(8(11)12)9-5-3-4-7(9)10/h6H,2-5H2,1H3,(H,11,12)/t6-/m0/s1 CH$LINK: CAS 102849-49-0 CH$LINK: INCHIKEY IODGAONBTQRGGG-LURJTMIESA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109164.txt b/BAFG/MSBNK-BAFG-CSL231109164.txt index 586119ca12c..795e90c3536 100644 --- a/BAFG/MSBNK-BAFG-CSL231109164.txt +++ b/BAFG/MSBNK-BAFG-CSL231109164.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C=CC(=C1)C(C)(C)CC(C)(C)C)OCCOCC[N+](C)(C)CC2=CC=CC=C2 CH$IUPAC: InChI=1S/C28H44NO2/c1-23-20-25(28(5,6)22-27(2,3)4)14-15-26(23)31-19-18-30-17-16-29(7,8)21-24-12-10-9-11-13-24/h9-15,20H,16-19,21-22H2,1-8H3/q+1 CH$LINK: CAS 72013-76-4 CH$LINK: INCHIKEY UQOOPIMXBSPVJI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002811; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylpropanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091640.txt b/BAFG/MSBNK-BAFG-CSL2311091640.txt index b28a7a40dc2..da3aa1a7aeb 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091640.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091640.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[C@@H](C(=O)O)N1CCCC1=O CH$IUPAC: InChI=1S/C8H13NO3/c1-2-6(8(11)12)9-5-3-4-7(9)10/h6H,2-5H2,1H3,(H,11,12)/t6-/m0/s1 CH$LINK: CAS 102849-49-0 CH$LINK: INCHIKEY IODGAONBTQRGGG-LURJTMIESA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091641.txt b/BAFG/MSBNK-BAFG-CSL2311091641.txt index e0f524473ad..c3909b24734 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091641.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091641.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[C@@H](C(=O)O)N1CCCC1=O CH$IUPAC: InChI=1S/C8H13NO3/c1-2-6(8(11)12)9-5-3-4-7(9)10/h6H,2-5H2,1H3,(H,11,12)/t6-/m0/s1 CH$LINK: CAS 102849-49-0 CH$LINK: INCHIKEY IODGAONBTQRGGG-LURJTMIESA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091642.txt b/BAFG/MSBNK-BAFG-CSL2311091642.txt index 46d07fb0647..08a6b3ba7ac 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091642.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091642.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[C@@H](C(=O)O)N1CCCC1=O CH$IUPAC: InChI=1S/C8H13NO3/c1-2-6(8(11)12)9-5-3-4-7(9)10/h6H,2-5H2,1H3,(H,11,12)/t6-/m0/s1 CH$LINK: CAS 102849-49-0 CH$LINK: INCHIKEY IODGAONBTQRGGG-LURJTMIESA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091643.txt b/BAFG/MSBNK-BAFG-CSL2311091643.txt index bd426f4c205..6c4ef5b5151 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091643.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091643.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[C@@H](C(=O)O)N1CCCC1=O CH$IUPAC: InChI=1S/C8H13NO3/c1-2-6(8(11)12)9-5-3-4-7(9)10/h6H,2-5H2,1H3,(H,11,12)/t6-/m0/s1 CH$LINK: CAS 102849-49-0 CH$LINK: INCHIKEY IODGAONBTQRGGG-LURJTMIESA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091644.txt b/BAFG/MSBNK-BAFG-CSL2311091644.txt index 6a87c219e97..cf14f9c746f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091644.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091644.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[C@@H](C(=O)O)N1CCCC1=O CH$IUPAC: InChI=1S/C8H13NO3/c1-2-6(8(11)12)9-5-3-4-7(9)10/h6H,2-5H2,1H3,(H,11,12)/t6-/m0/s1 CH$LINK: CAS 102849-49-0 CH$LINK: INCHIKEY IODGAONBTQRGGG-LURJTMIESA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091645.txt b/BAFG/MSBNK-BAFG-CSL2311091645.txt index d9ec8cb3c06..8e9202317fb 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091645.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091645.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[C@@H](C(=O)O)N1CCCC1=O CH$IUPAC: InChI=1S/C8H13NO3/c1-2-6(8(11)12)9-5-3-4-7(9)10/h6H,2-5H2,1H3,(H,11,12)/t6-/m0/s1 CH$LINK: CAS 102849-49-0 CH$LINK: INCHIKEY IODGAONBTQRGGG-LURJTMIESA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091646.txt b/BAFG/MSBNK-BAFG-CSL2311091646.txt index 2b9660891eb..964edc18407 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091646.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091646.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[C@@H](C(=O)O)N1CCCC1=O CH$IUPAC: InChI=1S/C8H13NO3/c1-2-6(8(11)12)9-5-3-4-7(9)10/h6H,2-5H2,1H3,(H,11,12)/t6-/m0/s1 CH$LINK: CAS 102849-49-0 CH$LINK: INCHIKEY IODGAONBTQRGGG-LURJTMIESA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091647.txt b/BAFG/MSBNK-BAFG-CSL2311091647.txt index 14d890c14d9..6bfa68d4209 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091647.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091647.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[C@@H](C(=O)O)N1CCCC1=O CH$IUPAC: InChI=1S/C8H13NO3/c1-2-6(8(11)12)9-5-3-4-7(9)10/h6H,2-5H2,1H3,(H,11,12)/t6-/m0/s1 CH$LINK: CAS 102849-49-0 CH$LINK: INCHIKEY IODGAONBTQRGGG-LURJTMIESA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091648.txt b/BAFG/MSBNK-BAFG-CSL2311091648.txt index 2abc303a86c..73e56113f53 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091648.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091648.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[C@@H](C(=O)O)N1CCCC1=O CH$IUPAC: InChI=1S/C8H13NO3/c1-2-6(8(11)12)9-5-3-4-7(9)10/h6H,2-5H2,1H3,(H,11,12)/t6-/m0/s1 CH$LINK: CAS 102849-49-0 CH$LINK: INCHIKEY IODGAONBTQRGGG-LURJTMIESA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091649.txt b/BAFG/MSBNK-BAFG-CSL2311091649.txt index d7d87cb41c3..034cc5cd72c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091649.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091649.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[C@@H](C(=O)O)N1CCCC1=O CH$IUPAC: InChI=1S/C8H13NO3/c1-2-6(8(11)12)9-5-3-4-7(9)10/h6H,2-5H2,1H3,(H,11,12)/t6-/m0/s1 CH$LINK: CAS 102849-49-0 CH$LINK: INCHIKEY IODGAONBTQRGGG-LURJTMIESA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109165.txt b/BAFG/MSBNK-BAFG-CSL231109165.txt index cf109a97ccf..26ab14b98e9 100644 --- a/BAFG/MSBNK-BAFG-CSL231109165.txt +++ b/BAFG/MSBNK-BAFG-CSL231109165.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C=CC(=C1)C(C)(C)CC(C)(C)C)OCCOCC[N+](C)(C)CC2=CC=CC=C2 CH$IUPAC: InChI=1S/C28H44NO2/c1-23-20-25(28(5,6)22-27(2,3)4)14-15-26(23)31-19-18-30-17-16-29(7,8)21-24-12-10-9-11-13-24/h9-15,20H,16-19,21-22H2,1-8H3/q+1 CH$LINK: CAS 72013-76-4 CH$LINK: INCHIKEY UQOOPIMXBSPVJI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002811; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylpropanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091650.txt b/BAFG/MSBNK-BAFG-CSL2311091650.txt index c8b2a74ed66..29a7840b72f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091650.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091650.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[C@@H](C(=O)O)N1CCCC1=O CH$IUPAC: InChI=1S/C8H13NO3/c1-2-6(8(11)12)9-5-3-4-7(9)10/h6H,2-5H2,1H3,(H,11,12)/t6-/m0/s1 CH$LINK: CAS 102849-49-0 CH$LINK: INCHIKEY IODGAONBTQRGGG-LURJTMIESA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091651.txt b/BAFG/MSBNK-BAFG-CSL2311091651.txt index d271dbd4a05..97a3090a5ad 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091651.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091651.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[C@@H](C(=O)O)N1CCCC1=O CH$IUPAC: InChI=1S/C8H13NO3/c1-2-6(8(11)12)9-5-3-4-7(9)10/h6H,2-5H2,1H3,(H,11,12)/t6-/m0/s1 CH$LINK: CAS 102849-49-0 CH$LINK: INCHIKEY IODGAONBTQRGGG-LURJTMIESA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091652.txt b/BAFG/MSBNK-BAFG-CSL2311091652.txt index 16fcf4669ef..81c2d133f75 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091652.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091652.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[C@@H](C(=O)O)N1CCCC1=O CH$IUPAC: InChI=1S/C8H13NO3/c1-2-6(8(11)12)9-5-3-4-7(9)10/h6H,2-5H2,1H3,(H,11,12)/t6-/m0/s1 CH$LINK: CAS 102849-49-0 CH$LINK: INCHIKEY IODGAONBTQRGGG-LURJTMIESA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091653.txt b/BAFG/MSBNK-BAFG-CSL2311091653.txt index 2ef8034c2fc..c879a7ecfc4 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091653.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091653.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[C@@H](C(=O)O)N1CCCC1=O CH$IUPAC: InChI=1S/C8H13NO3/c1-2-6(8(11)12)9-5-3-4-7(9)10/h6H,2-5H2,1H3,(H,11,12)/t6-/m0/s1 CH$LINK: CAS 102849-49-0 CH$LINK: INCHIKEY IODGAONBTQRGGG-LURJTMIESA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091654.txt b/BAFG/MSBNK-BAFG-CSL2311091654.txt index c9e5e5fd1aa..5b451b0d572 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091654.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091654.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(O)=O CH$IUPAC: InChI=1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23)/t9-,10-,11+,14-/m1/s1 CH$LINK: CAS 69-53-4 CH$LINK: INCHIKEY AVKUERGKIZMTKX-NJBDSQKTSA-N +CH$LINK: ChemOnt CHEMONTID:0000162; Organic compounds; Organoheterocyclic compounds; Lactams; Beta lactams AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091655.txt b/BAFG/MSBNK-BAFG-CSL2311091655.txt index b3baf00edbc..1e9797e66b0 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091655.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091655.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(O)=O CH$IUPAC: InChI=1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23)/t9-,10-,11+,14-/m1/s1 CH$LINK: CAS 69-53-4 CH$LINK: INCHIKEY AVKUERGKIZMTKX-NJBDSQKTSA-N +CH$LINK: ChemOnt CHEMONTID:0000162; Organic compounds; Organoheterocyclic compounds; Lactams; Beta lactams AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091656.txt b/BAFG/MSBNK-BAFG-CSL2311091656.txt index d616c847ed6..bf21ab17003 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091656.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091656.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(O)=O CH$IUPAC: InChI=1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23)/t9-,10-,11+,14-/m1/s1 CH$LINK: CAS 69-53-4 CH$LINK: INCHIKEY AVKUERGKIZMTKX-NJBDSQKTSA-N +CH$LINK: ChemOnt CHEMONTID:0000162; Organic compounds; Organoheterocyclic compounds; Lactams; Beta lactams AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091657.txt b/BAFG/MSBNK-BAFG-CSL2311091657.txt index 646205c33ad..1c93dda063b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091657.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091657.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(O)=O CH$IUPAC: InChI=1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23)/t9-,10-,11+,14-/m1/s1 CH$LINK: CAS 69-53-4 CH$LINK: INCHIKEY AVKUERGKIZMTKX-NJBDSQKTSA-N +CH$LINK: ChemOnt CHEMONTID:0000162; Organic compounds; Organoheterocyclic compounds; Lactams; Beta lactams AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091658.txt b/BAFG/MSBNK-BAFG-CSL2311091658.txt index a37b6101cb3..7103d6d06e9 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091658.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091658.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(O)=O CH$IUPAC: InChI=1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23)/t9-,10-,11+,14-/m1/s1 CH$LINK: CAS 69-53-4 CH$LINK: INCHIKEY AVKUERGKIZMTKX-NJBDSQKTSA-N +CH$LINK: ChemOnt CHEMONTID:0000162; Organic compounds; Organoheterocyclic compounds; Lactams; Beta lactams AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091659.txt b/BAFG/MSBNK-BAFG-CSL2311091659.txt index 657919cd4e3..cf8304acc88 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091659.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091659.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(O)=O CH$IUPAC: InChI=1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23)/t9-,10-,11+,14-/m1/s1 CH$LINK: CAS 69-53-4 CH$LINK: INCHIKEY AVKUERGKIZMTKX-NJBDSQKTSA-N +CH$LINK: ChemOnt CHEMONTID:0000162; Organic compounds; Organoheterocyclic compounds; Lactams; Beta lactams AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109166.txt b/BAFG/MSBNK-BAFG-CSL231109166.txt index 0771f5eab03..60ef7999030 100644 --- a/BAFG/MSBNK-BAFG-CSL231109166.txt +++ b/BAFG/MSBNK-BAFG-CSL231109166.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C=CC(=C1)C(C)(C)CC(C)(C)C)OCCOCC[N+](C)(C)CC2=CC=CC=C2 CH$IUPAC: InChI=1S/C28H44NO2/c1-23-20-25(28(5,6)22-27(2,3)4)14-15-26(23)31-19-18-30-17-16-29(7,8)21-24-12-10-9-11-13-24/h9-15,20H,16-19,21-22H2,1-8H3/q+1 CH$LINK: CAS 72013-76-4 CH$LINK: INCHIKEY UQOOPIMXBSPVJI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002811; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylpropanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091660.txt b/BAFG/MSBNK-BAFG-CSL2311091660.txt index 7d869ffb655..1e668512297 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091660.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091660.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(O)=O CH$IUPAC: InChI=1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23)/t9-,10-,11+,14-/m1/s1 CH$LINK: CAS 69-53-4 CH$LINK: INCHIKEY AVKUERGKIZMTKX-NJBDSQKTSA-N +CH$LINK: ChemOnt CHEMONTID:0000162; Organic compounds; Organoheterocyclic compounds; Lactams; Beta lactams AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091661.txt b/BAFG/MSBNK-BAFG-CSL2311091661.txt index 0c1acacda25..f8557ce9777 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091661.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091661.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(O)=O CH$IUPAC: InChI=1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23)/t9-,10-,11+,14-/m1/s1 CH$LINK: CAS 69-53-4 CH$LINK: INCHIKEY AVKUERGKIZMTKX-NJBDSQKTSA-N +CH$LINK: ChemOnt CHEMONTID:0000162; Organic compounds; Organoheterocyclic compounds; Lactams; Beta lactams AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091662.txt b/BAFG/MSBNK-BAFG-CSL2311091662.txt index eb1c150477d..bc1979c9e44 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091662.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091662.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(O)=O CH$IUPAC: InChI=1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23)/t9-,10-,11+,14-/m1/s1 CH$LINK: CAS 69-53-4 CH$LINK: INCHIKEY AVKUERGKIZMTKX-NJBDSQKTSA-N +CH$LINK: ChemOnt CHEMONTID:0000162; Organic compounds; Organoheterocyclic compounds; Lactams; Beta lactams AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091663.txt b/BAFG/MSBNK-BAFG-CSL2311091663.txt index f644b93df26..1c86a1dbce6 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091663.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091663.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(O)=O CH$IUPAC: InChI=1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23)/t9-,10-,11+,14-/m1/s1 CH$LINK: CAS 69-53-4 CH$LINK: INCHIKEY AVKUERGKIZMTKX-NJBDSQKTSA-N +CH$LINK: ChemOnt CHEMONTID:0000162; Organic compounds; Organoheterocyclic compounds; Lactams; Beta lactams AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091664.txt b/BAFG/MSBNK-BAFG-CSL2311091664.txt index af355a23135..238df264cf2 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091664.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091664.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(O)=O CH$IUPAC: InChI=1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23)/t9-,10-,11+,14-/m1/s1 CH$LINK: CAS 69-53-4 CH$LINK: INCHIKEY AVKUERGKIZMTKX-NJBDSQKTSA-N +CH$LINK: ChemOnt CHEMONTID:0000162; Organic compounds; Organoheterocyclic compounds; Lactams; Beta lactams AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091665.txt b/BAFG/MSBNK-BAFG-CSL2311091665.txt index b32294cfa3c..3966a6382a8 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091665.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091665.txt @@ -15,6 +15,7 @@ CH$SMILES: OC1N=C(c2ccccc2Cl)c3cc(Cl)ccc3NC1=O CH$IUPAC: InChI=1S/C15H10Cl2N2O2/c16-8-5-6-12-10(7-8)13(19-15(21)14(20)18-12)9-3-1-2-4-11(9)17/h1-7,15,21H,(H,18,20) CH$LINK: CAS 846-49-1 CH$LINK: INCHIKEY DIWRORZWFLOCLC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004097; Organic compounds; Organoheterocyclic compounds; Benzodiazepines; 1,4-benzodiazepines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091666.txt b/BAFG/MSBNK-BAFG-CSL2311091666.txt index 161b2f9ca12..8b1a77cd934 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091666.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091666.txt @@ -15,6 +15,7 @@ CH$SMILES: OC1N=C(c2ccccc2Cl)c3cc(Cl)ccc3NC1=O CH$IUPAC: InChI=1S/C15H10Cl2N2O2/c16-8-5-6-12-10(7-8)13(19-15(21)14(20)18-12)9-3-1-2-4-11(9)17/h1-7,15,21H,(H,18,20) CH$LINK: CAS 846-49-1 CH$LINK: INCHIKEY DIWRORZWFLOCLC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004097; Organic compounds; Organoheterocyclic compounds; Benzodiazepines; 1,4-benzodiazepines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091667.txt b/BAFG/MSBNK-BAFG-CSL2311091667.txt index 88da64c3454..19bc27b356d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091667.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091667.txt @@ -15,6 +15,7 @@ CH$SMILES: OC1N=C(c2ccccc2Cl)c3cc(Cl)ccc3NC1=O CH$IUPAC: InChI=1S/C15H10Cl2N2O2/c16-8-5-6-12-10(7-8)13(19-15(21)14(20)18-12)9-3-1-2-4-11(9)17/h1-7,15,21H,(H,18,20) CH$LINK: CAS 846-49-1 CH$LINK: INCHIKEY DIWRORZWFLOCLC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004097; Organic compounds; Organoheterocyclic compounds; Benzodiazepines; 1,4-benzodiazepines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091668.txt b/BAFG/MSBNK-BAFG-CSL2311091668.txt index 05b266d8393..aa56b705863 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091668.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091668.txt @@ -15,6 +15,7 @@ CH$SMILES: OC1N=C(c2ccccc2Cl)c3cc(Cl)ccc3NC1=O CH$IUPAC: InChI=1S/C15H10Cl2N2O2/c16-8-5-6-12-10(7-8)13(19-15(21)14(20)18-12)9-3-1-2-4-11(9)17/h1-7,15,21H,(H,18,20) CH$LINK: CAS 846-49-1 CH$LINK: INCHIKEY DIWRORZWFLOCLC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004097; Organic compounds; Organoheterocyclic compounds; Benzodiazepines; 1,4-benzodiazepines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091669.txt b/BAFG/MSBNK-BAFG-CSL2311091669.txt index ce21f88f2b5..1a1811382a7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091669.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091669.txt @@ -15,6 +15,7 @@ CH$SMILES: OC1N=C(c2ccccc2Cl)c3cc(Cl)ccc3NC1=O CH$IUPAC: InChI=1S/C15H10Cl2N2O2/c16-8-5-6-12-10(7-8)13(19-15(21)14(20)18-12)9-3-1-2-4-11(9)17/h1-7,15,21H,(H,18,20) CH$LINK: CAS 846-49-1 CH$LINK: INCHIKEY DIWRORZWFLOCLC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004097; Organic compounds; Organoheterocyclic compounds; Benzodiazepines; 1,4-benzodiazepines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109167.txt b/BAFG/MSBNK-BAFG-CSL231109167.txt index 6aae4cf4c77..48fb16357ad 100644 --- a/BAFG/MSBNK-BAFG-CSL231109167.txt +++ b/BAFG/MSBNK-BAFG-CSL231109167.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C=CC(=C1)C(C)(C)CC(C)(C)C)OCCOCC[N+](C)(C)CC2=CC=CC=C2 CH$IUPAC: InChI=1S/C28H44NO2/c1-23-20-25(28(5,6)22-27(2,3)4)14-15-26(23)31-19-18-30-17-16-29(7,8)21-24-12-10-9-11-13-24/h9-15,20H,16-19,21-22H2,1-8H3/q+1 CH$LINK: CAS 72013-76-4 CH$LINK: INCHIKEY UQOOPIMXBSPVJI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002811; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylpropanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091670.txt b/BAFG/MSBNK-BAFG-CSL2311091670.txt index 7298d5f7019..71d10ee68f3 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091670.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091670.txt @@ -15,6 +15,7 @@ CH$SMILES: OC1N=C(c2ccccc2Cl)c3cc(Cl)ccc3NC1=O CH$IUPAC: InChI=1S/C15H10Cl2N2O2/c16-8-5-6-12-10(7-8)13(19-15(21)14(20)18-12)9-3-1-2-4-11(9)17/h1-7,15,21H,(H,18,20) CH$LINK: CAS 846-49-1 CH$LINK: INCHIKEY DIWRORZWFLOCLC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004097; Organic compounds; Organoheterocyclic compounds; Benzodiazepines; 1,4-benzodiazepines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091671.txt b/BAFG/MSBNK-BAFG-CSL2311091671.txt index db04d4b8001..89f23582227 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091671.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091671.txt @@ -15,6 +15,7 @@ CH$SMILES: OC(=O)c1cc(Oc2ccc(Cl)cc2Cl)ccc1[N+]([O-])=O CH$IUPAC: InChI=1S/C13H7Cl2NO5/c14-7-1-4-12(10(15)5-7)21-8-2-3-11(16(19)20)9(6-8)13(17)18/h1-6H,(H,17,18) CH$LINK: CAS 53774-07-5 CH$LINK: INCHIKEY IUSYSZLVZMUVDO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004155; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091672.txt b/BAFG/MSBNK-BAFG-CSL2311091672.txt index b83e51d6d5b..983e1006743 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091672.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091672.txt @@ -15,6 +15,7 @@ CH$SMILES: OC(=O)c1cc(Oc2ccc(Cl)cc2Cl)ccc1[N+]([O-])=O CH$IUPAC: InChI=1S/C13H7Cl2NO5/c14-7-1-4-12(10(15)5-7)21-8-2-3-11(16(19)20)9(6-8)13(17)18/h1-6H,(H,17,18) CH$LINK: CAS 53774-07-5 CH$LINK: INCHIKEY IUSYSZLVZMUVDO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004155; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091673.txt b/BAFG/MSBNK-BAFG-CSL2311091673.txt index 974574ea827..800fd516828 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091673.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091673.txt @@ -15,6 +15,7 @@ CH$SMILES: OC(=O)c1cc(Oc2ccc(Cl)cc2Cl)ccc1[N+]([O-])=O CH$IUPAC: InChI=1S/C13H7Cl2NO5/c14-7-1-4-12(10(15)5-7)21-8-2-3-11(16(19)20)9(6-8)13(17)18/h1-6H,(H,17,18) CH$LINK: CAS 53774-07-5 CH$LINK: INCHIKEY IUSYSZLVZMUVDO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004155; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091674.txt b/BAFG/MSBNK-BAFG-CSL2311091674.txt index 1e7cf7cbcd0..bb00936011e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091674.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091674.txt @@ -15,6 +15,7 @@ CH$SMILES: OC(=O)c1cc(Oc2ccc(Cl)cc2Cl)ccc1[N+]([O-])=O CH$IUPAC: InChI=1S/C13H7Cl2NO5/c14-7-1-4-12(10(15)5-7)21-8-2-3-11(16(19)20)9(6-8)13(17)18/h1-6H,(H,17,18) CH$LINK: CAS 53774-07-5 CH$LINK: INCHIKEY IUSYSZLVZMUVDO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004155; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091675.txt b/BAFG/MSBNK-BAFG-CSL2311091675.txt index d8e4d1a33d2..cd07b296aef 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091675.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091675.txt @@ -15,6 +15,7 @@ CH$SMILES: OC(=O)c1cc(Oc2ccc(Cl)cc2Cl)ccc1[N+]([O-])=O CH$IUPAC: InChI=1S/C13H7Cl2NO5/c14-7-1-4-12(10(15)5-7)21-8-2-3-11(16(19)20)9(6-8)13(17)18/h1-6H,(H,17,18) CH$LINK: CAS 53774-07-5 CH$LINK: INCHIKEY IUSYSZLVZMUVDO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004155; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091676.txt b/BAFG/MSBNK-BAFG-CSL2311091676.txt index 485b548aae5..2199e81981e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091676.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091676.txt @@ -15,6 +15,7 @@ CH$SMILES: OC(=O)c1cc(Oc2ccc(Cl)cc2Cl)ccc1[N+]([O-])=O CH$IUPAC: InChI=1S/C13H7Cl2NO5/c14-7-1-4-12(10(15)5-7)21-8-2-3-11(16(19)20)9(6-8)13(17)18/h1-6H,(H,17,18) CH$LINK: CAS 53774-07-5 CH$LINK: INCHIKEY IUSYSZLVZMUVDO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004155; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091677.txt b/BAFG/MSBNK-BAFG-CSL2311091677.txt index 91d41acc195..2aba30f486e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091677.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091677.txt @@ -15,6 +15,7 @@ CH$SMILES: OC(=O)c1cc(Oc2ccc(Cl)cc2Cl)ccc1[N+]([O-])=O CH$IUPAC: InChI=1S/C13H7Cl2NO5/c14-7-1-4-12(10(15)5-7)21-8-2-3-11(16(19)20)9(6-8)13(17)18/h1-6H,(H,17,18) CH$LINK: CAS 53774-07-5 CH$LINK: INCHIKEY IUSYSZLVZMUVDO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004155; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091678.txt b/BAFG/MSBNK-BAFG-CSL2311091678.txt index 64d9868c074..0dc31baacde 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091678.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091678.txt @@ -15,6 +15,7 @@ CH$SMILES: OC(=O)c1cc(Oc2ccc(Cl)cc2Cl)ccc1[N+]([O-])=O CH$IUPAC: InChI=1S/C13H7Cl2NO5/c14-7-1-4-12(10(15)5-7)21-8-2-3-11(16(19)20)9(6-8)13(17)18/h1-6H,(H,17,18) CH$LINK: CAS 53774-07-5 CH$LINK: INCHIKEY IUSYSZLVZMUVDO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004155; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091679.txt b/BAFG/MSBNK-BAFG-CSL2311091679.txt index fd8b0c51519..28f5e2b6eb8 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091679.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091679.txt @@ -15,6 +15,7 @@ CH$SMILES: OC(=O)c1cc(Oc2ccc(Cl)cc2Cl)ccc1[N+]([O-])=O CH$IUPAC: InChI=1S/C13H7Cl2NO5/c14-7-1-4-12(10(15)5-7)21-8-2-3-11(16(19)20)9(6-8)13(17)18/h1-6H,(H,17,18) CH$LINK: CAS 53774-07-5 CH$LINK: INCHIKEY IUSYSZLVZMUVDO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004155; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109168.txt b/BAFG/MSBNK-BAFG-CSL231109168.txt index 59382d643ee..4f1089c3ee6 100644 --- a/BAFG/MSBNK-BAFG-CSL231109168.txt +++ b/BAFG/MSBNK-BAFG-CSL231109168.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[N+](CC=C)(Cc1ccccc1)CC CH$IUPAC: InChI=1S/C14H22N/c1-4-12-15(5-2,6-3)13-14-10-8-7-9-11-14/h4,7-11H,1,5-6,12-13H2,2-3H3/q+1 CH$LINK: CAS 62076-98-6 CH$LINK: INCHIKEY MLOZIWKXHDXCDW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091680.txt b/BAFG/MSBNK-BAFG-CSL2311091680.txt index f66dbad2195..ded4a76acf7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091680.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091680.txt @@ -15,6 +15,7 @@ CH$SMILES: OC(=O)c1cc(Oc2ccc(Cl)cc2Cl)ccc1[N+]([O-])=O CH$IUPAC: InChI=1S/C13H7Cl2NO5/c14-7-1-4-12(10(15)5-7)21-8-2-3-11(16(19)20)9(6-8)13(17)18/h1-6H,(H,17,18) CH$LINK: CAS 53774-07-5 CH$LINK: INCHIKEY IUSYSZLVZMUVDO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004155; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091681.txt b/BAFG/MSBNK-BAFG-CSL2311091681.txt index ea0002007c6..d2280e6d712 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091681.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091681.txt @@ -15,6 +15,7 @@ CH$SMILES: OC(=O)c1cc(Oc2ccc(Cl)cc2Cl)ccc1[N+]([O-])=O CH$IUPAC: InChI=1S/C13H7Cl2NO5/c14-7-1-4-12(10(15)5-7)21-8-2-3-11(16(19)20)9(6-8)13(17)18/h1-6H,(H,17,18) CH$LINK: CAS 53774-07-5 CH$LINK: INCHIKEY IUSYSZLVZMUVDO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004155; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091682.txt b/BAFG/MSBNK-BAFG-CSL2311091682.txt index a859a6c9e21..16c25f4779b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091682.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091682.txt @@ -15,6 +15,7 @@ CH$SMILES: OC(=O)c1cc(Oc2ccc(Cl)cc2Cl)ccc1[N+]([O-])=O CH$IUPAC: InChI=1S/C13H7Cl2NO5/c14-7-1-4-12(10(15)5-7)21-8-2-3-11(16(19)20)9(6-8)13(17)18/h1-6H,(H,17,18) CH$LINK: CAS 53774-07-5 CH$LINK: INCHIKEY IUSYSZLVZMUVDO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004155; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091683.txt b/BAFG/MSBNK-BAFG-CSL2311091683.txt index c36c0402174..b84d0af4b8b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091683.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091683.txt @@ -15,6 +15,7 @@ CH$SMILES: OC(=O)c1cc(Oc2ccc(Cl)cc2Cl)ccc1[N+]([O-])=O CH$IUPAC: InChI=1S/C13H7Cl2NO5/c14-7-1-4-12(10(15)5-7)21-8-2-3-11(16(19)20)9(6-8)13(17)18/h1-6H,(H,17,18) CH$LINK: CAS 53774-07-5 CH$LINK: INCHIKEY IUSYSZLVZMUVDO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004155; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091684.txt b/BAFG/MSBNK-BAFG-CSL2311091684.txt index a78b75d522c..fc7f912e591 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091684.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091684.txt @@ -15,6 +15,7 @@ CH$SMILES: OC(=O)c1cc(Oc2ccc(Cl)cc2Cl)ccc1[N+]([O-])=O CH$IUPAC: InChI=1S/C13H7Cl2NO5/c14-7-1-4-12(10(15)5-7)21-8-2-3-11(16(19)20)9(6-8)13(17)18/h1-6H,(H,17,18) CH$LINK: CAS 53774-07-5 CH$LINK: INCHIKEY IUSYSZLVZMUVDO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004155; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091685.txt b/BAFG/MSBNK-BAFG-CSL2311091685.txt index 3d78d91fed7..c3406a70c29 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091685.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091685.txt @@ -15,6 +15,7 @@ CH$SMILES: OC(=O)c1cc(Oc2ccc(Cl)cc2Cl)ccc1[N+]([O-])=O CH$IUPAC: InChI=1S/C13H7Cl2NO5/c14-7-1-4-12(10(15)5-7)21-8-2-3-11(16(19)20)9(6-8)13(17)18/h1-6H,(H,17,18) CH$LINK: CAS 53774-07-5 CH$LINK: INCHIKEY IUSYSZLVZMUVDO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004155; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091686.txt b/BAFG/MSBNK-BAFG-CSL2311091686.txt index 6f07a5c72b0..7b35212e570 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091686.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091686.txt @@ -15,6 +15,7 @@ CH$SMILES: OC(=O)c1cc(Oc2ccc(Cl)cc2Cl)ccc1[N+]([O-])=O CH$IUPAC: InChI=1S/C13H7Cl2NO5/c14-7-1-4-12(10(15)5-7)21-8-2-3-11(16(19)20)9(6-8)13(17)18/h1-6H,(H,17,18) CH$LINK: CAS 53774-07-5 CH$LINK: INCHIKEY IUSYSZLVZMUVDO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004155; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091687.txt b/BAFG/MSBNK-BAFG-CSL2311091687.txt index 56c1de0d077..272c07205f9 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091687.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091687.txt @@ -15,6 +15,7 @@ CH$SMILES: N[S](=O)(=O)c1cc2c(NC=N[S]2(=O)=O)cc1Cl CH$IUPAC: InChI=1S/C7H6ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-3H,(H,10,11)(H2,9,12,13) CH$LINK: CAS 58-94-6 CH$LINK: INCHIKEY JBMKAUGHUNFTOL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000308; Organic compounds; Organoheterocyclic compounds; Thiadiazines; Benzothiadiazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091688.txt b/BAFG/MSBNK-BAFG-CSL2311091688.txt index 3a2c8c54fd1..22f7bdf91e4 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091688.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091688.txt @@ -15,6 +15,7 @@ CH$SMILES: N[S](=O)(=O)c1cc2c(NC=N[S]2(=O)=O)cc1Cl CH$IUPAC: InChI=1S/C7H6ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-3H,(H,10,11)(H2,9,12,13) CH$LINK: CAS 58-94-6 CH$LINK: INCHIKEY JBMKAUGHUNFTOL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000308; Organic compounds; Organoheterocyclic compounds; Thiadiazines; Benzothiadiazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091689.txt b/BAFG/MSBNK-BAFG-CSL2311091689.txt index 2247819801c..4f7acaf0ec7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091689.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091689.txt @@ -15,6 +15,7 @@ CH$SMILES: N[S](=O)(=O)c1cc2c(NC=N[S]2(=O)=O)cc1Cl CH$IUPAC: InChI=1S/C7H6ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-3H,(H,10,11)(H2,9,12,13) CH$LINK: CAS 58-94-6 CH$LINK: INCHIKEY JBMKAUGHUNFTOL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000308; Organic compounds; Organoheterocyclic compounds; Thiadiazines; Benzothiadiazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109169.txt b/BAFG/MSBNK-BAFG-CSL231109169.txt index 3a040e89e22..8c3483b758e 100644 --- a/BAFG/MSBNK-BAFG-CSL231109169.txt +++ b/BAFG/MSBNK-BAFG-CSL231109169.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[N+](CC=C)(Cc1ccccc1)CC CH$IUPAC: InChI=1S/C14H22N/c1-4-12-15(5-2,6-3)13-14-10-8-7-9-11-14/h4,7-11H,1,5-6,12-13H2,2-3H3/q+1 CH$LINK: CAS 62076-98-6 CH$LINK: INCHIKEY MLOZIWKXHDXCDW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091690.txt b/BAFG/MSBNK-BAFG-CSL2311091690.txt index 74c4dcbbce3..d71dc996174 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091690.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091690.txt @@ -15,6 +15,7 @@ CH$SMILES: N[S](=O)(=O)c1cc2c(NC=N[S]2(=O)=O)cc1Cl CH$IUPAC: InChI=1S/C7H6ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-3H,(H,10,11)(H2,9,12,13) CH$LINK: CAS 58-94-6 CH$LINK: INCHIKEY JBMKAUGHUNFTOL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000308; Organic compounds; Organoheterocyclic compounds; Thiadiazines; Benzothiadiazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091691.txt b/BAFG/MSBNK-BAFG-CSL2311091691.txt index ff0a5b1c5c9..317b5f9c334 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091691.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091691.txt @@ -15,6 +15,7 @@ CH$SMILES: N[S](=O)(=O)c1cc2c(NC=N[S]2(=O)=O)cc1Cl CH$IUPAC: InChI=1S/C7H6ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-3H,(H,10,11)(H2,9,12,13) CH$LINK: CAS 58-94-6 CH$LINK: INCHIKEY JBMKAUGHUNFTOL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000308; Organic compounds; Organoheterocyclic compounds; Thiadiazines; Benzothiadiazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091692.txt b/BAFG/MSBNK-BAFG-CSL2311091692.txt index 90b336f4333..f2769afae94 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091692.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091692.txt @@ -15,6 +15,7 @@ CH$SMILES: N[S](=O)(=O)c1cc2c(NC=N[S]2(=O)=O)cc1Cl CH$IUPAC: InChI=1S/C7H6ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-3H,(H,10,11)(H2,9,12,13) CH$LINK: CAS 58-94-6 CH$LINK: INCHIKEY JBMKAUGHUNFTOL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000308; Organic compounds; Organoheterocyclic compounds; Thiadiazines; Benzothiadiazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091693.txt b/BAFG/MSBNK-BAFG-CSL2311091693.txt index 63c4c30acd5..226aefb4f0f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091693.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091693.txt @@ -15,6 +15,7 @@ CH$SMILES: N[S](=O)(=O)c1cc2c(NC=N[S]2(=O)=O)cc1Cl CH$IUPAC: InChI=1S/C7H6ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-3H,(H,10,11)(H2,9,12,13) CH$LINK: CAS 58-94-6 CH$LINK: INCHIKEY JBMKAUGHUNFTOL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000308; Organic compounds; Organoheterocyclic compounds; Thiadiazines; Benzothiadiazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091694.txt b/BAFG/MSBNK-BAFG-CSL2311091694.txt index 4f9312b03e2..571cfc48ba0 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091694.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091694.txt @@ -15,6 +15,7 @@ CH$SMILES: N[S](=O)(=O)c1cc2c(NC=N[S]2(=O)=O)cc1Cl CH$IUPAC: InChI=1S/C7H6ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-3H,(H,10,11)(H2,9,12,13) CH$LINK: CAS 58-94-6 CH$LINK: INCHIKEY JBMKAUGHUNFTOL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000308; Organic compounds; Organoheterocyclic compounds; Thiadiazines; Benzothiadiazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091695.txt b/BAFG/MSBNK-BAFG-CSL2311091695.txt index f8bff30a00f..febed9edeae 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091695.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091695.txt @@ -15,6 +15,7 @@ CH$SMILES: N[S](=O)(=O)c1cc2c(NC=N[S]2(=O)=O)cc1Cl CH$IUPAC: InChI=1S/C7H6ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-3H,(H,10,11)(H2,9,12,13) CH$LINK: CAS 58-94-6 CH$LINK: INCHIKEY JBMKAUGHUNFTOL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000308; Organic compounds; Organoheterocyclic compounds; Thiadiazines; Benzothiadiazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091696.txt b/BAFG/MSBNK-BAFG-CSL2311091696.txt index d09febab2fe..914f95ebac8 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091696.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091696.txt @@ -15,6 +15,7 @@ CH$SMILES: N[S](=O)(=O)c1cc2c(NC=N[S]2(=O)=O)cc1Cl CH$IUPAC: InChI=1S/C7H6ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-3H,(H,10,11)(H2,9,12,13) CH$LINK: CAS 58-94-6 CH$LINK: INCHIKEY JBMKAUGHUNFTOL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000308; Organic compounds; Organoheterocyclic compounds; Thiadiazines; Benzothiadiazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091697.txt b/BAFG/MSBNK-BAFG-CSL2311091697.txt index 97a100b3af6..0fefd75ae97 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091697.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091697.txt @@ -15,6 +15,7 @@ CH$SMILES: N[S](=O)(=O)c1cc2c(NC=N[S]2(=O)=O)cc1Cl CH$IUPAC: InChI=1S/C7H6ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-3H,(H,10,11)(H2,9,12,13) CH$LINK: CAS 58-94-6 CH$LINK: INCHIKEY JBMKAUGHUNFTOL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000308; Organic compounds; Organoheterocyclic compounds; Thiadiazines; Benzothiadiazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091698.txt b/BAFG/MSBNK-BAFG-CSL2311091698.txt index 4aeb66c4ba2..b4c719fc90c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091698.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091698.txt @@ -15,6 +15,7 @@ CH$SMILES: N[S](=O)(=O)c1cc2c(NC=N[S]2(=O)=O)cc1Cl CH$IUPAC: InChI=1S/C7H6ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-3H,(H,10,11)(H2,9,12,13) CH$LINK: CAS 58-94-6 CH$LINK: INCHIKEY JBMKAUGHUNFTOL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000308; Organic compounds; Organoheterocyclic compounds; Thiadiazines; Benzothiadiazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091699.txt b/BAFG/MSBNK-BAFG-CSL2311091699.txt index 63038bc04a8..5ec0701f339 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091699.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091699.txt @@ -15,6 +15,7 @@ CH$SMILES: N[S](=O)(=O)c1cc2c(NC=N[S]2(=O)=O)cc1Cl CH$IUPAC: InChI=1S/C7H6ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-3H,(H,10,11)(H2,9,12,13) CH$LINK: CAS 58-94-6 CH$LINK: INCHIKEY JBMKAUGHUNFTOL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000308; Organic compounds; Organoheterocyclic compounds; Thiadiazines; Benzothiadiazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23110917.txt b/BAFG/MSBNK-BAFG-CSL23110917.txt index b3aecf97a5c..750121b75d3 100644 --- a/BAFG/MSBNK-BAFG-CSL23110917.txt +++ b/BAFG/MSBNK-BAFG-CSL23110917.txt @@ -14,6 +14,7 @@ CH$SMILES: O=C(C[N+](C)(CC1=CC=CC=C1)C)NCCCCCCCCCCCCCCCC CH$IUPAC: InChI=1S/C27H48N2O/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-28-27(30)25-29(2,3)24-26-21-18-17-19-22-26/h17-19,21-22H,4-16,20,23-25H2,1-3H3/p+1 CH$LINK: CAS 194874-48-1 CH$LINK: INCHIKEY JPYMIDLPHIHRNY-UHFFFAOYSA-O +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109170.txt b/BAFG/MSBNK-BAFG-CSL231109170.txt index 008e0b915f1..0fd02f1021b 100644 --- a/BAFG/MSBNK-BAFG-CSL231109170.txt +++ b/BAFG/MSBNK-BAFG-CSL231109170.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[N+](CC=C)(Cc1ccccc1)CC CH$IUPAC: InChI=1S/C14H22N/c1-4-12-15(5-2,6-3)13-14-10-8-7-9-11-14/h4,7-11H,1,5-6,12-13H2,2-3H3/q+1 CH$LINK: CAS 62076-98-6 CH$LINK: INCHIKEY MLOZIWKXHDXCDW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091700.txt b/BAFG/MSBNK-BAFG-CSL2311091700.txt index f1c6a45a22b..14178661d88 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091700.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091700.txt @@ -15,6 +15,7 @@ CH$SMILES: N[S](=O)(=O)c1cc2c(NC=N[S]2(=O)=O)cc1Cl CH$IUPAC: InChI=1S/C7H6ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-3H,(H,10,11)(H2,9,12,13) CH$LINK: CAS 58-94-6 CH$LINK: INCHIKEY JBMKAUGHUNFTOL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000308; Organic compounds; Organoheterocyclic compounds; Thiadiazines; Benzothiadiazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091701.txt b/BAFG/MSBNK-BAFG-CSL2311091701.txt index 9ae61682247..a9c515413b8 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091701.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091701.txt @@ -15,6 +15,7 @@ CH$SMILES: N[S](=O)(=O)c1cc2c(NC=N[S]2(=O)=O)cc1Cl CH$IUPAC: InChI=1S/C7H6ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-3H,(H,10,11)(H2,9,12,13) CH$LINK: CAS 58-94-6 CH$LINK: INCHIKEY JBMKAUGHUNFTOL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000308; Organic compounds; Organoheterocyclic compounds; Thiadiazines; Benzothiadiazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091702.txt b/BAFG/MSBNK-BAFG-CSL2311091702.txt index daf4136cb88..b7ff63de27e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091702.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091702.txt @@ -15,6 +15,7 @@ CH$SMILES: N[S](=O)(=O)c1cc2c(NC=N[S]2(=O)=O)cc1Cl CH$IUPAC: InChI=1S/C7H6ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-3H,(H,10,11)(H2,9,12,13) CH$LINK: CAS 58-94-6 CH$LINK: INCHIKEY JBMKAUGHUNFTOL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000308; Organic compounds; Organoheterocyclic compounds; Thiadiazines; Benzothiadiazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091703.txt b/BAFG/MSBNK-BAFG-CSL2311091703.txt index 0396ca76890..913285411e9 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091703.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091703.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)Nc1[nH]c2cc(ccc2n1)[S](=O)c3ccccc3 CH$IUPAC: InChI=1S/C15H13N3O3S/c1-21-15(19)18-14-16-12-8-7-11(9-13(12)17-14)22(20)10-5-3-2-4-6-10/h2-9H,1H3,(H2,16,17,18,19) CH$LINK: CAS 53716-50-0 CH$LINK: INCHIKEY BEZZFPOZAYTVHN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091704.txt b/BAFG/MSBNK-BAFG-CSL2311091704.txt index 08e1c5283c9..b1046dd1f85 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091704.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091704.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)Nc1[nH]c2cc(ccc2n1)[S](=O)c3ccccc3 CH$IUPAC: InChI=1S/C15H13N3O3S/c1-21-15(19)18-14-16-12-8-7-11(9-13(12)17-14)22(20)10-5-3-2-4-6-10/h2-9H,1H3,(H2,16,17,18,19) CH$LINK: CAS 53716-50-0 CH$LINK: INCHIKEY BEZZFPOZAYTVHN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091705.txt b/BAFG/MSBNK-BAFG-CSL2311091705.txt index fbf7e568b4a..5ba5ec43702 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091705.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091705.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)Nc1[nH]c2cc(ccc2n1)[S](=O)c3ccccc3 CH$IUPAC: InChI=1S/C15H13N3O3S/c1-21-15(19)18-14-16-12-8-7-11(9-13(12)17-14)22(20)10-5-3-2-4-6-10/h2-9H,1H3,(H2,16,17,18,19) CH$LINK: CAS 53716-50-0 CH$LINK: INCHIKEY BEZZFPOZAYTVHN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091706.txt b/BAFG/MSBNK-BAFG-CSL2311091706.txt index 3e3673375ef..fc9f409d3ba 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091706.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091706.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)Nc1[nH]c2cc(ccc2n1)[S](=O)c3ccccc3 CH$IUPAC: InChI=1S/C15H13N3O3S/c1-21-15(19)18-14-16-12-8-7-11(9-13(12)17-14)22(20)10-5-3-2-4-6-10/h2-9H,1H3,(H2,16,17,18,19) CH$LINK: CAS 53716-50-0 CH$LINK: INCHIKEY BEZZFPOZAYTVHN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091707.txt b/BAFG/MSBNK-BAFG-CSL2311091707.txt index e42a18ef743..8fe768a7939 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091707.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091707.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)Nc1[nH]c2cc(ccc2n1)[S](=O)c3ccccc3 CH$IUPAC: InChI=1S/C15H13N3O3S/c1-21-15(19)18-14-16-12-8-7-11(9-13(12)17-14)22(20)10-5-3-2-4-6-10/h2-9H,1H3,(H2,16,17,18,19) CH$LINK: CAS 53716-50-0 CH$LINK: INCHIKEY BEZZFPOZAYTVHN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091708.txt b/BAFG/MSBNK-BAFG-CSL2311091708.txt index 92353c21b19..024077cab1c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091708.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091708.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)Nc1[nH]c2cc(ccc2n1)[S](=O)c3ccccc3 CH$IUPAC: InChI=1S/C15H13N3O3S/c1-21-15(19)18-14-16-12-8-7-11(9-13(12)17-14)22(20)10-5-3-2-4-6-10/h2-9H,1H3,(H2,16,17,18,19) CH$LINK: CAS 53716-50-0 CH$LINK: INCHIKEY BEZZFPOZAYTVHN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091709.txt b/BAFG/MSBNK-BAFG-CSL2311091709.txt index 189c9e9fb10..bf04a408fd0 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091709.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091709.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)Nc1[nH]c2cc(ccc2n1)[S](=O)c3ccccc3 CH$IUPAC: InChI=1S/C15H13N3O3S/c1-21-15(19)18-14-16-12-8-7-11(9-13(12)17-14)22(20)10-5-3-2-4-6-10/h2-9H,1H3,(H2,16,17,18,19) CH$LINK: CAS 53716-50-0 CH$LINK: INCHIKEY BEZZFPOZAYTVHN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109171.txt b/BAFG/MSBNK-BAFG-CSL231109171.txt index a6945543bc0..e96b7d30ca0 100644 --- a/BAFG/MSBNK-BAFG-CSL231109171.txt +++ b/BAFG/MSBNK-BAFG-CSL231109171.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[N+](CC=C)(Cc1ccccc1)CC CH$IUPAC: InChI=1S/C14H22N/c1-4-12-15(5-2,6-3)13-14-10-8-7-9-11-14/h4,7-11H,1,5-6,12-13H2,2-3H3/q+1 CH$LINK: CAS 62076-98-6 CH$LINK: INCHIKEY MLOZIWKXHDXCDW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091710.txt b/BAFG/MSBNK-BAFG-CSL2311091710.txt index 62a5e698908..efccfd49483 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091710.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091710.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)Nc1[nH]c2cc(ccc2n1)[S](=O)c3ccccc3 CH$IUPAC: InChI=1S/C15H13N3O3S/c1-21-15(19)18-14-16-12-8-7-11(9-13(12)17-14)22(20)10-5-3-2-4-6-10/h2-9H,1H3,(H2,16,17,18,19) CH$LINK: CAS 53716-50-0 CH$LINK: INCHIKEY BEZZFPOZAYTVHN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091711.txt b/BAFG/MSBNK-BAFG-CSL2311091711.txt index f93776b44ed..2ef117b050e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091711.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091711.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)Nc1[nH]c2cc(ccc2n1)[S](=O)c3ccccc3 CH$IUPAC: InChI=1S/C15H13N3O3S/c1-21-15(19)18-14-16-12-8-7-11(9-13(12)17-14)22(20)10-5-3-2-4-6-10/h2-9H,1H3,(H2,16,17,18,19) CH$LINK: CAS 53716-50-0 CH$LINK: INCHIKEY BEZZFPOZAYTVHN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091712.txt b/BAFG/MSBNK-BAFG-CSL2311091712.txt index db307fe55e0..e4d5eceab0c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091712.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091712.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)Nc1[nH]c2cc(ccc2n1)[S](=O)c3ccccc3 CH$IUPAC: InChI=1S/C15H13N3O3S/c1-21-15(19)18-14-16-12-8-7-11(9-13(12)17-14)22(20)10-5-3-2-4-6-10/h2-9H,1H3,(H2,16,17,18,19) CH$LINK: CAS 53716-50-0 CH$LINK: INCHIKEY BEZZFPOZAYTVHN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091713.txt b/BAFG/MSBNK-BAFG-CSL2311091713.txt index 63981fe8c4a..b35132dfeee 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091713.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091713.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)Nc1[nH]c2cc(ccc2n1)[S](=O)c3ccccc3 CH$IUPAC: InChI=1S/C15H13N3O3S/c1-21-15(19)18-14-16-12-8-7-11(9-13(12)17-14)22(20)10-5-3-2-4-6-10/h2-9H,1H3,(H2,16,17,18,19) CH$LINK: CAS 53716-50-0 CH$LINK: INCHIKEY BEZZFPOZAYTVHN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091714.txt b/BAFG/MSBNK-BAFG-CSL2311091714.txt index 02708d2ee0f..07158ec0e24 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091714.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091714.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)Nc1[nH]c2cc(ccc2n1)[S](=O)c3ccccc3 CH$IUPAC: InChI=1S/C15H13N3O3S/c1-21-15(19)18-14-16-12-8-7-11(9-13(12)17-14)22(20)10-5-3-2-4-6-10/h2-9H,1H3,(H2,16,17,18,19) CH$LINK: CAS 53716-50-0 CH$LINK: INCHIKEY BEZZFPOZAYTVHN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091715.txt b/BAFG/MSBNK-BAFG-CSL2311091715.txt index 557daec28d0..809a0797f8c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091715.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091715.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)Nc1[nH]c2cc(ccc2n1)[S](=O)c3ccccc3 CH$IUPAC: InChI=1S/C15H13N3O3S/c1-21-15(19)18-14-16-12-8-7-11(9-13(12)17-14)22(20)10-5-3-2-4-6-10/h2-9H,1H3,(H2,16,17,18,19) CH$LINK: CAS 53716-50-0 CH$LINK: INCHIKEY BEZZFPOZAYTVHN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091716.txt b/BAFG/MSBNK-BAFG-CSL2311091716.txt index f81978c36d6..64dd3698b62 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091716.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091716.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)Nc1[nH]c2cc(ccc2n1)[S](=O)c3ccccc3 CH$IUPAC: InChI=1S/C15H13N3O3S/c1-21-15(19)18-14-16-12-8-7-11(9-13(12)17-14)22(20)10-5-3-2-4-6-10/h2-9H,1H3,(H2,16,17,18,19) CH$LINK: CAS 53716-50-0 CH$LINK: INCHIKEY BEZZFPOZAYTVHN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091717.txt b/BAFG/MSBNK-BAFG-CSL2311091717.txt index 115498815db..f74eb27892d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091717.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091717.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)Nc1[nH]c2cc(ccc2n1)[S](=O)c3ccccc3 CH$IUPAC: InChI=1S/C15H13N3O3S/c1-21-15(19)18-14-16-12-8-7-11(9-13(12)17-14)22(20)10-5-3-2-4-6-10/h2-9H,1H3,(H2,16,17,18,19) CH$LINK: CAS 53716-50-0 CH$LINK: INCHIKEY BEZZFPOZAYTVHN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091718.txt b/BAFG/MSBNK-BAFG-CSL2311091718.txt index aedf5630410..e2625c4d19f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091718.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091718.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)C(Cc1ccccc1)NC(=O)C(N)CC(O)=O CH$IUPAC: InChI=1S/C14H18N2O5/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-13(19)10(15)8-12(17)18/h2-6,10-11H,7-8,15H2,1H3,(H,16,19)(H,17,18) CH$LINK: CAS 22839-47-0 CH$LINK: INCHIKEY IAOZJIPTCAWIRG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091719.txt b/BAFG/MSBNK-BAFG-CSL2311091719.txt index 327df541a38..b6a126c5dc0 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091719.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091719.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)C(Cc1ccccc1)NC(=O)C(N)CC(O)=O CH$IUPAC: InChI=1S/C14H18N2O5/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-13(19)10(15)8-12(17)18/h2-6,10-11H,7-8,15H2,1H3,(H,16,19)(H,17,18) CH$LINK: CAS 22839-47-0 CH$LINK: INCHIKEY IAOZJIPTCAWIRG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109172.txt b/BAFG/MSBNK-BAFG-CSL231109172.txt index 23fa0224b8b..e9450de1e30 100644 --- a/BAFG/MSBNK-BAFG-CSL231109172.txt +++ b/BAFG/MSBNK-BAFG-CSL231109172.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[N+](CC=C)(Cc1ccccc1)CC CH$IUPAC: InChI=1S/C14H22N/c1-4-12-15(5-2,6-3)13-14-10-8-7-9-11-14/h4,7-11H,1,5-6,12-13H2,2-3H3/q+1 CH$LINK: CAS 62076-98-6 CH$LINK: INCHIKEY MLOZIWKXHDXCDW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091720.txt b/BAFG/MSBNK-BAFG-CSL2311091720.txt index 3dc94e576de..6259f824a40 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091720.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091720.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)C(Cc1ccccc1)NC(=O)C(N)CC(O)=O CH$IUPAC: InChI=1S/C14H18N2O5/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-13(19)10(15)8-12(17)18/h2-6,10-11H,7-8,15H2,1H3,(H,16,19)(H,17,18) CH$LINK: CAS 22839-47-0 CH$LINK: INCHIKEY IAOZJIPTCAWIRG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091721.txt b/BAFG/MSBNK-BAFG-CSL2311091721.txt index a01970bda45..05f255d8d92 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091721.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091721.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)C(Cc1ccccc1)NC(=O)C(N)CC(O)=O CH$IUPAC: InChI=1S/C14H18N2O5/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-13(19)10(15)8-12(17)18/h2-6,10-11H,7-8,15H2,1H3,(H,16,19)(H,17,18) CH$LINK: CAS 22839-47-0 CH$LINK: INCHIKEY IAOZJIPTCAWIRG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091722.txt b/BAFG/MSBNK-BAFG-CSL2311091722.txt index 6faef52c4bf..2183e87a120 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091722.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091722.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)C(Cc1ccccc1)NC(=O)C(N)CC(O)=O CH$IUPAC: InChI=1S/C14H18N2O5/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-13(19)10(15)8-12(17)18/h2-6,10-11H,7-8,15H2,1H3,(H,16,19)(H,17,18) CH$LINK: CAS 22839-47-0 CH$LINK: INCHIKEY IAOZJIPTCAWIRG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091723.txt b/BAFG/MSBNK-BAFG-CSL2311091723.txt index 34ca88ad25a..d9ba0ef61bf 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091723.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091723.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)C(Cc1ccccc1)NC(=O)C(N)CC(O)=O CH$IUPAC: InChI=1S/C14H18N2O5/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-13(19)10(15)8-12(17)18/h2-6,10-11H,7-8,15H2,1H3,(H,16,19)(H,17,18) CH$LINK: CAS 22839-47-0 CH$LINK: INCHIKEY IAOZJIPTCAWIRG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091724.txt b/BAFG/MSBNK-BAFG-CSL2311091724.txt index ae1885bb31a..40ad0cc7ae1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091724.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091724.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)C(Cc1ccccc1)NC(=O)C(N)CC(O)=O CH$IUPAC: InChI=1S/C14H18N2O5/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-13(19)10(15)8-12(17)18/h2-6,10-11H,7-8,15H2,1H3,(H,16,19)(H,17,18) CH$LINK: CAS 22839-47-0 CH$LINK: INCHIKEY IAOZJIPTCAWIRG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091725.txt b/BAFG/MSBNK-BAFG-CSL2311091725.txt index 761dc251d38..5c372643029 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091725.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091725.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)C(Cc1ccccc1)NC(=O)C(N)CC(O)=O CH$IUPAC: InChI=1S/C14H18N2O5/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-13(19)10(15)8-12(17)18/h2-6,10-11H,7-8,15H2,1H3,(H,16,19)(H,17,18) CH$LINK: CAS 22839-47-0 CH$LINK: INCHIKEY IAOZJIPTCAWIRG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091726.txt b/BAFG/MSBNK-BAFG-CSL2311091726.txt index ff357826034..5154b2c6187 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091726.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091726.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)C(Cc1ccccc1)NC(=O)C(N)CC(O)=O CH$IUPAC: InChI=1S/C14H18N2O5/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-13(19)10(15)8-12(17)18/h2-6,10-11H,7-8,15H2,1H3,(H,16,19)(H,17,18) CH$LINK: CAS 22839-47-0 CH$LINK: INCHIKEY IAOZJIPTCAWIRG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091727.txt b/BAFG/MSBNK-BAFG-CSL2311091727.txt index eb30836b767..9d177fb4e0e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091727.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091727.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)C(Cc1ccccc1)NC(=O)C(N)CC(O)=O CH$IUPAC: InChI=1S/C14H18N2O5/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-13(19)10(15)8-12(17)18/h2-6,10-11H,7-8,15H2,1H3,(H,16,19)(H,17,18) CH$LINK: CAS 22839-47-0 CH$LINK: INCHIKEY IAOZJIPTCAWIRG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091728.txt b/BAFG/MSBNK-BAFG-CSL2311091728.txt index 91bde1a6372..a412021e1ab 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091728.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091728.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)C(Cc1ccccc1)NC(=O)C(N)CC(O)=O CH$IUPAC: InChI=1S/C14H18N2O5/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-13(19)10(15)8-12(17)18/h2-6,10-11H,7-8,15H2,1H3,(H,16,19)(H,17,18) CH$LINK: CAS 22839-47-0 CH$LINK: INCHIKEY IAOZJIPTCAWIRG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091729.txt b/BAFG/MSBNK-BAFG-CSL2311091729.txt index 903500e4cd7..f47900e31ff 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091729.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091729.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)C(Cc1ccccc1)NC(=O)C(N)CC(O)=O CH$IUPAC: InChI=1S/C14H18N2O5/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-13(19)10(15)8-12(17)18/h2-6,10-11H,7-8,15H2,1H3,(H,16,19)(H,17,18) CH$LINK: CAS 22839-47-0 CH$LINK: INCHIKEY IAOZJIPTCAWIRG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109173.txt b/BAFG/MSBNK-BAFG-CSL231109173.txt index 7a5776fe4d6..1f7f7c35022 100644 --- a/BAFG/MSBNK-BAFG-CSL231109173.txt +++ b/BAFG/MSBNK-BAFG-CSL231109173.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[N+](CC=C)(Cc1ccccc1)CC CH$IUPAC: InChI=1S/C14H22N/c1-4-12-15(5-2,6-3)13-14-10-8-7-9-11-14/h4,7-11H,1,5-6,12-13H2,2-3H3/q+1 CH$LINK: CAS 62076-98-6 CH$LINK: INCHIKEY MLOZIWKXHDXCDW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091730.txt b/BAFG/MSBNK-BAFG-CSL2311091730.txt index d611fae369b..f79303c4da2 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091730.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091730.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)C(Cc1ccccc1)NC(=O)C(N)CC(O)=O CH$IUPAC: InChI=1S/C14H18N2O5/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-13(19)10(15)8-12(17)18/h2-6,10-11H,7-8,15H2,1H3,(H,16,19)(H,17,18) CH$LINK: CAS 22839-47-0 CH$LINK: INCHIKEY IAOZJIPTCAWIRG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091731.txt b/BAFG/MSBNK-BAFG-CSL2311091731.txt index 3d6948d2748..a1e388f29b0 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091731.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091731.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)C(Cc1ccccc1)NC(=O)C(N)CC(O)=O CH$IUPAC: InChI=1S/C14H18N2O5/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-13(19)10(15)8-12(17)18/h2-6,10-11H,7-8,15H2,1H3,(H,16,19)(H,17,18) CH$LINK: CAS 22839-47-0 CH$LINK: INCHIKEY IAOZJIPTCAWIRG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091732.txt b/BAFG/MSBNK-BAFG-CSL2311091732.txt index 2fb8cf43b5a..ec06c9c7797 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091732.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091732.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)C(Cc1ccccc1)NC(=O)C(N)CC(O)=O CH$IUPAC: InChI=1S/C14H18N2O5/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-13(19)10(15)8-12(17)18/h2-6,10-11H,7-8,15H2,1H3,(H,16,19)(H,17,18) CH$LINK: CAS 22839-47-0 CH$LINK: INCHIKEY IAOZJIPTCAWIRG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091733.txt b/BAFG/MSBNK-BAFG-CSL2311091733.txt index aa58b698d1d..20304c02cc7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091733.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091733.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)C(Cc1ccccc1)NC(=O)C(N)CC(O)=O CH$IUPAC: InChI=1S/C14H18N2O5/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-13(19)10(15)8-12(17)18/h2-6,10-11H,7-8,15H2,1H3,(H,16,19)(H,17,18) CH$LINK: CAS 22839-47-0 CH$LINK: INCHIKEY IAOZJIPTCAWIRG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091734.txt b/BAFG/MSBNK-BAFG-CSL2311091734.txt index 7faaca47f28..9aedcf70391 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091734.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091734.txt @@ -15,6 +15,7 @@ CH$SMILES: NC(Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(O)=O CH$IUPAC: InChI=1S/C15H12I3NO4/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12,20H,5,19H2,(H,21,22) CH$LINK: CAS 6893-02-3 CH$LINK: INCHIKEY AUYYCJSJGJYCDS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091735.txt b/BAFG/MSBNK-BAFG-CSL2311091735.txt index 5ebed2f14fa..c1c88d403ff 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091735.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091735.txt @@ -15,6 +15,7 @@ CH$SMILES: NC(Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(O)=O CH$IUPAC: InChI=1S/C15H12I3NO4/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12,20H,5,19H2,(H,21,22) CH$LINK: CAS 6893-02-3 CH$LINK: INCHIKEY AUYYCJSJGJYCDS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091736.txt b/BAFG/MSBNK-BAFG-CSL2311091736.txt index d99b466aa8d..0ec95f47996 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091736.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091736.txt @@ -15,6 +15,7 @@ CH$SMILES: NC(Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(O)=O CH$IUPAC: InChI=1S/C15H12I3NO4/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12,20H,5,19H2,(H,21,22) CH$LINK: CAS 6893-02-3 CH$LINK: INCHIKEY AUYYCJSJGJYCDS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091737.txt b/BAFG/MSBNK-BAFG-CSL2311091737.txt index 6aba57c26fb..e2fd345f1f6 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091737.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091737.txt @@ -15,6 +15,7 @@ CH$SMILES: NC(Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(O)=O CH$IUPAC: InChI=1S/C15H12I3NO4/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12,20H,5,19H2,(H,21,22) CH$LINK: CAS 6893-02-3 CH$LINK: INCHIKEY AUYYCJSJGJYCDS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091738.txt b/BAFG/MSBNK-BAFG-CSL2311091738.txt index d8c8734072f..3ef9cd2dd8e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091738.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091738.txt @@ -15,6 +15,7 @@ CH$SMILES: NC(Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(O)=O CH$IUPAC: InChI=1S/C15H12I3NO4/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12,20H,5,19H2,(H,21,22) CH$LINK: CAS 6893-02-3 CH$LINK: INCHIKEY AUYYCJSJGJYCDS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091739.txt b/BAFG/MSBNK-BAFG-CSL2311091739.txt index 3be148aff0f..a5516ae789f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091739.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091739.txt @@ -15,6 +15,7 @@ CH$SMILES: NC(Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(O)=O CH$IUPAC: InChI=1S/C15H12I3NO4/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12,20H,5,19H2,(H,21,22) CH$LINK: CAS 6893-02-3 CH$LINK: INCHIKEY AUYYCJSJGJYCDS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109174.txt b/BAFG/MSBNK-BAFG-CSL231109174.txt index 85788b7ac14..09f6f9a44d7 100644 --- a/BAFG/MSBNK-BAFG-CSL231109174.txt +++ b/BAFG/MSBNK-BAFG-CSL231109174.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[N+](CC=C)(Cc1ccccc1)CC CH$IUPAC: InChI=1S/C14H22N/c1-4-12-15(5-2,6-3)13-14-10-8-7-9-11-14/h4,7-11H,1,5-6,12-13H2,2-3H3/q+1 CH$LINK: CAS 62076-98-6 CH$LINK: INCHIKEY MLOZIWKXHDXCDW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091740.txt b/BAFG/MSBNK-BAFG-CSL2311091740.txt index c79a5c7b870..8a787784931 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091740.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091740.txt @@ -15,6 +15,7 @@ CH$SMILES: NC(Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(O)=O CH$IUPAC: InChI=1S/C15H12I3NO4/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12,20H,5,19H2,(H,21,22) CH$LINK: CAS 6893-02-3 CH$LINK: INCHIKEY AUYYCJSJGJYCDS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091741.txt b/BAFG/MSBNK-BAFG-CSL2311091741.txt index 457ea0b4234..8b1101fc0f5 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091741.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091741.txt @@ -15,6 +15,7 @@ CH$SMILES: NC(Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(O)=O CH$IUPAC: InChI=1S/C15H12I3NO4/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12,20H,5,19H2,(H,21,22) CH$LINK: CAS 6893-02-3 CH$LINK: INCHIKEY AUYYCJSJGJYCDS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091742.txt b/BAFG/MSBNK-BAFG-CSL2311091742.txt index 3abbe41fc22..3c4b3031953 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091742.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091742.txt @@ -15,6 +15,7 @@ CH$SMILES: NC(Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(O)=O CH$IUPAC: InChI=1S/C15H12I3NO4/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12,20H,5,19H2,(H,21,22) CH$LINK: CAS 6893-02-3 CH$LINK: INCHIKEY AUYYCJSJGJYCDS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091743.txt b/BAFG/MSBNK-BAFG-CSL2311091743.txt index 0be6dd611ba..c8ef988acc8 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091743.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091743.txt @@ -15,6 +15,7 @@ CH$SMILES: NC(Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(O)=O CH$IUPAC: InChI=1S/C15H12I3NO4/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12,20H,5,19H2,(H,21,22) CH$LINK: CAS 6893-02-3 CH$LINK: INCHIKEY AUYYCJSJGJYCDS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091744.txt b/BAFG/MSBNK-BAFG-CSL2311091744.txt index 843dd71834c..5334257bb87 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091744.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091744.txt @@ -15,6 +15,7 @@ CH$SMILES: NC(Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(O)=O CH$IUPAC: InChI=1S/C15H12I3NO4/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12,20H,5,19H2,(H,21,22) CH$LINK: CAS 6893-02-3 CH$LINK: INCHIKEY AUYYCJSJGJYCDS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091745.txt b/BAFG/MSBNK-BAFG-CSL2311091745.txt index 8fea374e45b..53852851730 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091745.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091745.txt @@ -15,6 +15,7 @@ CH$SMILES: NC(Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(O)=O CH$IUPAC: InChI=1S/C15H12I3NO4/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12,20H,5,19H2,(H,21,22) CH$LINK: CAS 6893-02-3 CH$LINK: INCHIKEY AUYYCJSJGJYCDS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091746.txt b/BAFG/MSBNK-BAFG-CSL2311091746.txt index ec40edc2897..e17c27916a7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091746.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091746.txt @@ -15,6 +15,7 @@ CH$SMILES: NC(Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(O)=O CH$IUPAC: InChI=1S/C15H12I3NO4/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12,20H,5,19H2,(H,21,22) CH$LINK: CAS 6893-02-3 CH$LINK: INCHIKEY AUYYCJSJGJYCDS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091747.txt b/BAFG/MSBNK-BAFG-CSL2311091747.txt index 8b71a7f2b2c..302d84e4b13 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091747.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091747.txt @@ -15,6 +15,7 @@ CH$SMILES: NC(Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(O)=O CH$IUPAC: InChI=1S/C15H12I3NO4/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12,20H,5,19H2,(H,21,22) CH$LINK: CAS 6893-02-3 CH$LINK: INCHIKEY AUYYCJSJGJYCDS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091748.txt b/BAFG/MSBNK-BAFG-CSL2311091748.txt index 13cf5495b1f..3d80109dcff 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091748.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091748.txt @@ -15,6 +15,7 @@ CH$SMILES: NC(Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(O)=O CH$IUPAC: InChI=1S/C15H12I3NO4/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12,20H,5,19H2,(H,21,22) CH$LINK: CAS 6893-02-3 CH$LINK: INCHIKEY AUYYCJSJGJYCDS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091749.txt b/BAFG/MSBNK-BAFG-CSL2311091749.txt index ac5ff4e16d4..e2aa96f9e50 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091749.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091749.txt @@ -15,6 +15,7 @@ CH$SMILES: NC(Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(O)=O CH$IUPAC: InChI=1S/C15H12I3NO4/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12,20H,5,19H2,(H,21,22) CH$LINK: CAS 6893-02-3 CH$LINK: INCHIKEY AUYYCJSJGJYCDS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109175.txt b/BAFG/MSBNK-BAFG-CSL231109175.txt index cb6975692e2..f2c869dafb3 100644 --- a/BAFG/MSBNK-BAFG-CSL231109175.txt +++ b/BAFG/MSBNK-BAFG-CSL231109175.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[N+](CC=C)(Cc1ccccc1)CC CH$IUPAC: InChI=1S/C14H22N/c1-4-12-15(5-2,6-3)13-14-10-8-7-9-11-14/h4,7-11H,1,5-6,12-13H2,2-3H3/q+1 CH$LINK: CAS 62076-98-6 CH$LINK: INCHIKEY MLOZIWKXHDXCDW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091750.txt b/BAFG/MSBNK-BAFG-CSL2311091750.txt index 66425836706..aa68574f843 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091750.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091750.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(c(O)c1)C(=O)c2ccccc2 CH$IUPAC: InChI=1S/C13H10O3/c14-10-6-7-11(12(15)8-10)13(16)9-4-2-1-3-5-9/h1-8,14-15H CH$LINK: CAS 131-56-6 CH$LINK: INCHIKEY ZXDDPOHVAMWLBH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091751.txt b/BAFG/MSBNK-BAFG-CSL2311091751.txt index 6edc5b4c76c..959a57edfea 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091751.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091751.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(c(O)c1)C(=O)c2ccccc2 CH$IUPAC: InChI=1S/C13H10O3/c14-10-6-7-11(12(15)8-10)13(16)9-4-2-1-3-5-9/h1-8,14-15H CH$LINK: CAS 131-56-6 CH$LINK: INCHIKEY ZXDDPOHVAMWLBH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091752.txt b/BAFG/MSBNK-BAFG-CSL2311091752.txt index e5ec8e4ab9b..617aede5c89 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091752.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091752.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(c(O)c1)C(=O)c2ccccc2 CH$IUPAC: InChI=1S/C13H10O3/c14-10-6-7-11(12(15)8-10)13(16)9-4-2-1-3-5-9/h1-8,14-15H CH$LINK: CAS 131-56-6 CH$LINK: INCHIKEY ZXDDPOHVAMWLBH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091753.txt b/BAFG/MSBNK-BAFG-CSL2311091753.txt index 632b1e89b5a..ba0654ba61a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091753.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091753.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(c(O)c1)C(=O)c2ccccc2 CH$IUPAC: InChI=1S/C13H10O3/c14-10-6-7-11(12(15)8-10)13(16)9-4-2-1-3-5-9/h1-8,14-15H CH$LINK: CAS 131-56-6 CH$LINK: INCHIKEY ZXDDPOHVAMWLBH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091754.txt b/BAFG/MSBNK-BAFG-CSL2311091754.txt index fdca9aa4a0f..b1fec4cb466 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091754.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091754.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(c(O)c1)C(=O)c2ccccc2 CH$IUPAC: InChI=1S/C13H10O3/c14-10-6-7-11(12(15)8-10)13(16)9-4-2-1-3-5-9/h1-8,14-15H CH$LINK: CAS 131-56-6 CH$LINK: INCHIKEY ZXDDPOHVAMWLBH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091755.txt b/BAFG/MSBNK-BAFG-CSL2311091755.txt index 6233d6431fe..f1f4963c98b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091755.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091755.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(c(O)c1)C(=O)c2ccccc2 CH$IUPAC: InChI=1S/C13H10O3/c14-10-6-7-11(12(15)8-10)13(16)9-4-2-1-3-5-9/h1-8,14-15H CH$LINK: CAS 131-56-6 CH$LINK: INCHIKEY ZXDDPOHVAMWLBH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091756.txt b/BAFG/MSBNK-BAFG-CSL2311091756.txt index 8164c91954e..e677783ad26 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091756.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091756.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(c(O)c1)C(=O)c2ccccc2 CH$IUPAC: InChI=1S/C13H10O3/c14-10-6-7-11(12(15)8-10)13(16)9-4-2-1-3-5-9/h1-8,14-15H CH$LINK: CAS 131-56-6 CH$LINK: INCHIKEY ZXDDPOHVAMWLBH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091757.txt b/BAFG/MSBNK-BAFG-CSL2311091757.txt index 9db224cc119..f732cdf75e0 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091757.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091757.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(c(O)c1)C(=O)c2ccccc2 CH$IUPAC: InChI=1S/C13H10O3/c14-10-6-7-11(12(15)8-10)13(16)9-4-2-1-3-5-9/h1-8,14-15H CH$LINK: CAS 131-56-6 CH$LINK: INCHIKEY ZXDDPOHVAMWLBH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091758.txt b/BAFG/MSBNK-BAFG-CSL2311091758.txt index 83d1a04815b..4640ebea0f8 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091758.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091758.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(c(O)c1)C(=O)c2ccccc2 CH$IUPAC: InChI=1S/C13H10O3/c14-10-6-7-11(12(15)8-10)13(16)9-4-2-1-3-5-9/h1-8,14-15H CH$LINK: CAS 131-56-6 CH$LINK: INCHIKEY ZXDDPOHVAMWLBH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091759.txt b/BAFG/MSBNK-BAFG-CSL2311091759.txt index 06da832591e..44331666506 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091759.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091759.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(c(O)c1)C(=O)c2ccccc2 CH$IUPAC: InChI=1S/C13H10O3/c14-10-6-7-11(12(15)8-10)13(16)9-4-2-1-3-5-9/h1-8,14-15H CH$LINK: CAS 131-56-6 CH$LINK: INCHIKEY ZXDDPOHVAMWLBH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109176.txt b/BAFG/MSBNK-BAFG-CSL231109176.txt index 0b6a71e10f9..08d4852fea4 100644 --- a/BAFG/MSBNK-BAFG-CSL231109176.txt +++ b/BAFG/MSBNK-BAFG-CSL231109176.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[N+](CC=C)(Cc1ccccc1)CC CH$IUPAC: InChI=1S/C14H22N/c1-4-12-15(5-2,6-3)13-14-10-8-7-9-11-14/h4,7-11H,1,5-6,12-13H2,2-3H3/q+1 CH$LINK: CAS 62076-98-6 CH$LINK: INCHIKEY MLOZIWKXHDXCDW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091760.txt b/BAFG/MSBNK-BAFG-CSL2311091760.txt index 06e3d431466..7d558787b79 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091760.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091760.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(c(O)c1)C(=O)c2ccccc2 CH$IUPAC: InChI=1S/C13H10O3/c14-10-6-7-11(12(15)8-10)13(16)9-4-2-1-3-5-9/h1-8,14-15H CH$LINK: CAS 131-56-6 CH$LINK: INCHIKEY ZXDDPOHVAMWLBH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091761.txt b/BAFG/MSBNK-BAFG-CSL2311091761.txt index a33c95e743e..57210bdfe7e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091761.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091761.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(c(O)c1)C(=O)c2ccccc2 CH$IUPAC: InChI=1S/C13H10O3/c14-10-6-7-11(12(15)8-10)13(16)9-4-2-1-3-5-9/h1-8,14-15H CH$LINK: CAS 131-56-6 CH$LINK: INCHIKEY ZXDDPOHVAMWLBH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091762.txt b/BAFG/MSBNK-BAFG-CSL2311091762.txt index 7014b1ac9c2..c9795f2de99 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091762.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091762.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(c(O)c1)C(=O)c2ccccc2 CH$IUPAC: InChI=1S/C13H10O3/c14-10-6-7-11(12(15)8-10)13(16)9-4-2-1-3-5-9/h1-8,14-15H CH$LINK: CAS 131-56-6 CH$LINK: INCHIKEY ZXDDPOHVAMWLBH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091763.txt b/BAFG/MSBNK-BAFG-CSL2311091763.txt index 07349d12b62..1e43ec2a76a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091763.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091763.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(c(O)c1)C(=O)c2ccccc2 CH$IUPAC: InChI=1S/C13H10O3/c14-10-6-7-11(12(15)8-10)13(16)9-4-2-1-3-5-9/h1-8,14-15H CH$LINK: CAS 131-56-6 CH$LINK: INCHIKEY ZXDDPOHVAMWLBH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091764.txt b/BAFG/MSBNK-BAFG-CSL2311091764.txt index cafec647568..56236dbb6b2 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091764.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091764.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(c(O)c1)C(=O)c2ccccc2 CH$IUPAC: InChI=1S/C13H10O3/c14-10-6-7-11(12(15)8-10)13(16)9-4-2-1-3-5-9/h1-8,14-15H CH$LINK: CAS 131-56-6 CH$LINK: INCHIKEY ZXDDPOHVAMWLBH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091765.txt b/BAFG/MSBNK-BAFG-CSL2311091765.txt index 184ad950dbb..2cb8f6933ff 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091765.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091765.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(c(O)c1)C(=O)c2ccccc2 CH$IUPAC: InChI=1S/C13H10O3/c14-10-6-7-11(12(15)8-10)13(16)9-4-2-1-3-5-9/h1-8,14-15H CH$LINK: CAS 131-56-6 CH$LINK: INCHIKEY ZXDDPOHVAMWLBH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091766.txt b/BAFG/MSBNK-BAFG-CSL2311091766.txt index 1aabcc0e2ba..90a66cf1aee 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091766.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091766.txt @@ -15,6 +15,7 @@ CH$SMILES: CNCC1=CC=C(O1)CSCCNC(=C[N+](=O)[O-])NC CH$IUPAC: InChI=1S/C12H20N4O3S/c1-13-7-10-3-4-11(19-10)9-20-6-5-15-12(14-2)8-16(17)18/h3-4,8,13-15H,5-7,9H2,1-2H3 CH$LINK: CAS 66357-25-3 CH$LINK: INCHIKEY WZLBVRXZNDXPPW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091767.txt b/BAFG/MSBNK-BAFG-CSL2311091767.txt index 6c155126fb1..c6f43e06ce0 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091767.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091767.txt @@ -15,6 +15,7 @@ CH$SMILES: CNCC1=CC=C(O1)CSCCNC(=C[N+](=O)[O-])NC CH$IUPAC: InChI=1S/C12H20N4O3S/c1-13-7-10-3-4-11(19-10)9-20-6-5-15-12(14-2)8-16(17)18/h3-4,8,13-15H,5-7,9H2,1-2H3 CH$LINK: CAS 66357-25-3 CH$LINK: INCHIKEY WZLBVRXZNDXPPW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091768.txt b/BAFG/MSBNK-BAFG-CSL2311091768.txt index d4eaf2f5713..33c8b5afd06 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091768.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091768.txt @@ -15,6 +15,7 @@ CH$SMILES: CNCC1=CC=C(O1)CSCCNC(=C[N+](=O)[O-])NC CH$IUPAC: InChI=1S/C12H20N4O3S/c1-13-7-10-3-4-11(19-10)9-20-6-5-15-12(14-2)8-16(17)18/h3-4,8,13-15H,5-7,9H2,1-2H3 CH$LINK: CAS 66357-25-3 CH$LINK: INCHIKEY WZLBVRXZNDXPPW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091769.txt b/BAFG/MSBNK-BAFG-CSL2311091769.txt index 1e25470fb1d..30b11973bd1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091769.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091769.txt @@ -15,6 +15,7 @@ CH$SMILES: CNCC1=CC=C(O1)CSCCNC(=C[N+](=O)[O-])NC CH$IUPAC: InChI=1S/C12H20N4O3S/c1-13-7-10-3-4-11(19-10)9-20-6-5-15-12(14-2)8-16(17)18/h3-4,8,13-15H,5-7,9H2,1-2H3 CH$LINK: CAS 66357-25-3 CH$LINK: INCHIKEY WZLBVRXZNDXPPW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109177.txt b/BAFG/MSBNK-BAFG-CSL231109177.txt index aa8de3a8ad2..5072cbb1403 100644 --- a/BAFG/MSBNK-BAFG-CSL231109177.txt +++ b/BAFG/MSBNK-BAFG-CSL231109177.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[N+](CC=C)(Cc1ccccc1)CC CH$IUPAC: InChI=1S/C14H22N/c1-4-12-15(5-2,6-3)13-14-10-8-7-9-11-14/h4,7-11H,1,5-6,12-13H2,2-3H3/q+1 CH$LINK: CAS 62076-98-6 CH$LINK: INCHIKEY MLOZIWKXHDXCDW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091770.txt b/BAFG/MSBNK-BAFG-CSL2311091770.txt index fecf4319c26..c22fde30eab 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091770.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091770.txt @@ -15,6 +15,7 @@ CH$SMILES: CNCC1=CC=C(O1)CSCCNC(=C[N+](=O)[O-])NC CH$IUPAC: InChI=1S/C12H20N4O3S/c1-13-7-10-3-4-11(19-10)9-20-6-5-15-12(14-2)8-16(17)18/h3-4,8,13-15H,5-7,9H2,1-2H3 CH$LINK: CAS 66357-25-3 CH$LINK: INCHIKEY WZLBVRXZNDXPPW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091771.txt b/BAFG/MSBNK-BAFG-CSL2311091771.txt index b2054b503c4..773dad1db56 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091771.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091771.txt @@ -15,6 +15,7 @@ CH$SMILES: CNCC1=CC=C(O1)CSCCNC(=C[N+](=O)[O-])NC CH$IUPAC: InChI=1S/C12H20N4O3S/c1-13-7-10-3-4-11(19-10)9-20-6-5-15-12(14-2)8-16(17)18/h3-4,8,13-15H,5-7,9H2,1-2H3 CH$LINK: CAS 66357-25-3 CH$LINK: INCHIKEY WZLBVRXZNDXPPW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091772.txt b/BAFG/MSBNK-BAFG-CSL2311091772.txt index 1fa268cef7c..290047fdd47 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091772.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091772.txt @@ -15,6 +15,7 @@ CH$SMILES: CNCC1=CC=C(O1)CSCCNC(=C[N+](=O)[O-])NC CH$IUPAC: InChI=1S/C12H20N4O3S/c1-13-7-10-3-4-11(19-10)9-20-6-5-15-12(14-2)8-16(17)18/h3-4,8,13-15H,5-7,9H2,1-2H3 CH$LINK: CAS 66357-25-3 CH$LINK: INCHIKEY WZLBVRXZNDXPPW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091773.txt b/BAFG/MSBNK-BAFG-CSL2311091773.txt index b48caacc7ae..2068f7c66b7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091773.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091773.txt @@ -15,6 +15,7 @@ CH$SMILES: CNCC1=CC=C(O1)CSCCNC(=C[N+](=O)[O-])NC CH$IUPAC: InChI=1S/C12H20N4O3S/c1-13-7-10-3-4-11(19-10)9-20-6-5-15-12(14-2)8-16(17)18/h3-4,8,13-15H,5-7,9H2,1-2H3 CH$LINK: CAS 66357-25-3 CH$LINK: INCHIKEY WZLBVRXZNDXPPW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091774.txt b/BAFG/MSBNK-BAFG-CSL2311091774.txt index ed33ed4c2d4..dbdcb91ebc7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091774.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091774.txt @@ -15,6 +15,7 @@ CH$SMILES: CNCC1=CC=C(O1)CSCCNC(=C[N+](=O)[O-])NC CH$IUPAC: InChI=1S/C12H20N4O3S/c1-13-7-10-3-4-11(19-10)9-20-6-5-15-12(14-2)8-16(17)18/h3-4,8,13-15H,5-7,9H2,1-2H3 CH$LINK: CAS 66357-25-3 CH$LINK: INCHIKEY WZLBVRXZNDXPPW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091775.txt b/BAFG/MSBNK-BAFG-CSL2311091775.txt index faa2ad6d5f7..d79a3c12655 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091775.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091775.txt @@ -15,6 +15,7 @@ CH$SMILES: CNCC1=CC=C(O1)CSCCNC(=C[N+](=O)[O-])NC CH$IUPAC: InChI=1S/C12H20N4O3S/c1-13-7-10-3-4-11(19-10)9-20-6-5-15-12(14-2)8-16(17)18/h3-4,8,13-15H,5-7,9H2,1-2H3 CH$LINK: CAS 66357-25-3 CH$LINK: INCHIKEY WZLBVRXZNDXPPW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091776.txt b/BAFG/MSBNK-BAFG-CSL2311091776.txt index 329357a4776..ee0da5ccd84 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091776.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091776.txt @@ -15,6 +15,7 @@ CH$SMILES: CNCC1=CC=C(O1)CSCCNC(=C[N+](=O)[O-])NC CH$IUPAC: InChI=1S/C12H20N4O3S/c1-13-7-10-3-4-11(19-10)9-20-6-5-15-12(14-2)8-16(17)18/h3-4,8,13-15H,5-7,9H2,1-2H3 CH$LINK: CAS 66357-25-3 CH$LINK: INCHIKEY WZLBVRXZNDXPPW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091777.txt b/BAFG/MSBNK-BAFG-CSL2311091777.txt index f2160c3397c..ad437d57884 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091777.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091777.txt @@ -15,6 +15,7 @@ CH$SMILES: CNCC1=CC=C(O1)CSCCNC(=C[N+](=O)[O-])NC CH$IUPAC: InChI=1S/C12H20N4O3S/c1-13-7-10-3-4-11(19-10)9-20-6-5-15-12(14-2)8-16(17)18/h3-4,8,13-15H,5-7,9H2,1-2H3 CH$LINK: CAS 66357-25-3 CH$LINK: INCHIKEY WZLBVRXZNDXPPW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091778.txt b/BAFG/MSBNK-BAFG-CSL2311091778.txt index 7d01008e307..40997e1f0c3 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091778.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091778.txt @@ -15,6 +15,7 @@ CH$SMILES: CNCC1=CC=C(O1)CSCCNC(=C[N+](=O)[O-])NC CH$IUPAC: InChI=1S/C12H20N4O3S/c1-13-7-10-3-4-11(19-10)9-20-6-5-15-12(14-2)8-16(17)18/h3-4,8,13-15H,5-7,9H2,1-2H3 CH$LINK: CAS 66357-25-3 CH$LINK: INCHIKEY WZLBVRXZNDXPPW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091779.txt b/BAFG/MSBNK-BAFG-CSL2311091779.txt index f98d6fb5133..6241a4cf9c3 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091779.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091779.txt @@ -15,6 +15,7 @@ CH$SMILES: CNCC1=CC=C(O1)CSCCNC(=C[N+](=O)[O-])NC CH$IUPAC: InChI=1S/C12H20N4O3S/c1-13-7-10-3-4-11(19-10)9-20-6-5-15-12(14-2)8-16(17)18/h3-4,8,13-15H,5-7,9H2,1-2H3 CH$LINK: CAS 66357-25-3 CH$LINK: INCHIKEY WZLBVRXZNDXPPW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109178.txt b/BAFG/MSBNK-BAFG-CSL231109178.txt index 4dc2776dea2..44fce64eeb6 100644 --- a/BAFG/MSBNK-BAFG-CSL231109178.txt +++ b/BAFG/MSBNK-BAFG-CSL231109178.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[N+](CC=C)(Cc1ccccc1)CC CH$IUPAC: InChI=1S/C14H22N/c1-4-12-15(5-2,6-3)13-14-10-8-7-9-11-14/h4,7-11H,1,5-6,12-13H2,2-3H3/q+1 CH$LINK: CAS 62076-98-6 CH$LINK: INCHIKEY MLOZIWKXHDXCDW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091780.txt b/BAFG/MSBNK-BAFG-CSL2311091780.txt index 184eae8634e..6a0f36520d5 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091780.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091780.txt @@ -15,6 +15,7 @@ CH$SMILES: CNCC1=CC=C(O1)CSCCNC(=C[N+](=O)[O-])NC CH$IUPAC: InChI=1S/C12H20N4O3S/c1-13-7-10-3-4-11(19-10)9-20-6-5-15-12(14-2)8-16(17)18/h3-4,8,13-15H,5-7,9H2,1-2H3 CH$LINK: CAS 66357-25-3 CH$LINK: INCHIKEY WZLBVRXZNDXPPW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091781.txt b/BAFG/MSBNK-BAFG-CSL2311091781.txt index 01f7c7591e4..fa9462ceb33 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091781.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091781.txt @@ -15,6 +15,7 @@ CH$SMILES: CNCC1=CC=C(O1)CSCCNC(=C[N+](=O)[O-])NC CH$IUPAC: InChI=1S/C12H20N4O3S/c1-13-7-10-3-4-11(19-10)9-20-6-5-15-12(14-2)8-16(17)18/h3-4,8,13-15H,5-7,9H2,1-2H3 CH$LINK: CAS 66357-25-3 CH$LINK: INCHIKEY WZLBVRXZNDXPPW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091782.txt b/BAFG/MSBNK-BAFG-CSL2311091782.txt index 71567c094ea..c504f9a3160 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091782.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091782.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NC(=O)NS(=O)(=O)c1cnccc1Nc2cccc(c2)CO CH$IUPAC: InChI=1S/C16H20N4O4S/c1-11(2)18-16(22)20-25(23,24)15-9-17-7-6-14(15)19-13-5-3-4-12(8-13)10-21/h3-9,11,21H,10H2,1-2H3,(H,17,19)(H2,18,20,22) CH$LINK: CAS 99300-68-2 CH$LINK: INCHIKEY WCYVLAMJCQZUCR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001861; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridinesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091783.txt b/BAFG/MSBNK-BAFG-CSL2311091783.txt index 0e7f125a20b..aedc3a16a86 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091783.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091783.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NC(=O)NS(=O)(=O)c1cnccc1Nc2cccc(c2)CO CH$IUPAC: InChI=1S/C16H20N4O4S/c1-11(2)18-16(22)20-25(23,24)15-9-17-7-6-14(15)19-13-5-3-4-12(8-13)10-21/h3-9,11,21H,10H2,1-2H3,(H,17,19)(H2,18,20,22) CH$LINK: CAS 99300-68-2 CH$LINK: INCHIKEY WCYVLAMJCQZUCR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001861; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridinesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091784.txt b/BAFG/MSBNK-BAFG-CSL2311091784.txt index e12a4a947c4..698b4524df2 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091784.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091784.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NC(=O)NS(=O)(=O)c1cnccc1Nc2cccc(c2)CO CH$IUPAC: InChI=1S/C16H20N4O4S/c1-11(2)18-16(22)20-25(23,24)15-9-17-7-6-14(15)19-13-5-3-4-12(8-13)10-21/h3-9,11,21H,10H2,1-2H3,(H,17,19)(H2,18,20,22) CH$LINK: CAS 99300-68-2 CH$LINK: INCHIKEY WCYVLAMJCQZUCR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001861; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridinesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091785.txt b/BAFG/MSBNK-BAFG-CSL2311091785.txt index d864ce0904e..39d5e276615 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091785.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091785.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NC(=O)NS(=O)(=O)c1cnccc1Nc2cccc(c2)CO CH$IUPAC: InChI=1S/C16H20N4O4S/c1-11(2)18-16(22)20-25(23,24)15-9-17-7-6-14(15)19-13-5-3-4-12(8-13)10-21/h3-9,11,21H,10H2,1-2H3,(H,17,19)(H2,18,20,22) CH$LINK: CAS 99300-68-2 CH$LINK: INCHIKEY WCYVLAMJCQZUCR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001861; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridinesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091786.txt b/BAFG/MSBNK-BAFG-CSL2311091786.txt index fd2b79a71a4..a3e19823936 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091786.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091786.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NC(=O)NS(=O)(=O)c1cnccc1Nc2cccc(c2)CO CH$IUPAC: InChI=1S/C16H20N4O4S/c1-11(2)18-16(22)20-25(23,24)15-9-17-7-6-14(15)19-13-5-3-4-12(8-13)10-21/h3-9,11,21H,10H2,1-2H3,(H,17,19)(H2,18,20,22) CH$LINK: CAS 99300-68-2 CH$LINK: INCHIKEY WCYVLAMJCQZUCR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001861; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridinesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091787.txt b/BAFG/MSBNK-BAFG-CSL2311091787.txt index cd7a9b427ec..92d324c602e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091787.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091787.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NC(=O)NS(=O)(=O)c1cnccc1Nc2cccc(c2)CO CH$IUPAC: InChI=1S/C16H20N4O4S/c1-11(2)18-16(22)20-25(23,24)15-9-17-7-6-14(15)19-13-5-3-4-12(8-13)10-21/h3-9,11,21H,10H2,1-2H3,(H,17,19)(H2,18,20,22) CH$LINK: CAS 99300-68-2 CH$LINK: INCHIKEY WCYVLAMJCQZUCR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001861; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridinesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091788.txt b/BAFG/MSBNK-BAFG-CSL2311091788.txt index 9d38dbd6417..8d491ead4b4 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091788.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091788.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NC(=O)NS(=O)(=O)c1cnccc1Nc2cccc(c2)CO CH$IUPAC: InChI=1S/C16H20N4O4S/c1-11(2)18-16(22)20-25(23,24)15-9-17-7-6-14(15)19-13-5-3-4-12(8-13)10-21/h3-9,11,21H,10H2,1-2H3,(H,17,19)(H2,18,20,22) CH$LINK: CAS 99300-68-2 CH$LINK: INCHIKEY WCYVLAMJCQZUCR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001861; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridinesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091789.txt b/BAFG/MSBNK-BAFG-CSL2311091789.txt index 3c358094d05..a7aa741b36b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091789.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091789.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NC(=O)NS(=O)(=O)c1cnccc1Nc2cccc(c2)CO CH$IUPAC: InChI=1S/C16H20N4O4S/c1-11(2)18-16(22)20-25(23,24)15-9-17-7-6-14(15)19-13-5-3-4-12(8-13)10-21/h3-9,11,21H,10H2,1-2H3,(H,17,19)(H2,18,20,22) CH$LINK: CAS 99300-68-2 CH$LINK: INCHIKEY WCYVLAMJCQZUCR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001861; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridinesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109179.txt b/BAFG/MSBNK-BAFG-CSL231109179.txt index 09e02dd5f84..d004c4640bc 100644 --- a/BAFG/MSBNK-BAFG-CSL231109179.txt +++ b/BAFG/MSBNK-BAFG-CSL231109179.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[N+](CC=C)(Cc1ccccc1)CC CH$IUPAC: InChI=1S/C14H22N/c1-4-12-15(5-2,6-3)13-14-10-8-7-9-11-14/h4,7-11H,1,5-6,12-13H2,2-3H3/q+1 CH$LINK: CAS 62076-98-6 CH$LINK: INCHIKEY MLOZIWKXHDXCDW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091790.txt b/BAFG/MSBNK-BAFG-CSL2311091790.txt index 821ca8bfe04..2f9c54966e2 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091790.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091790.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NC(=O)NS(=O)(=O)c1cnccc1Nc2cccc(c2)CO CH$IUPAC: InChI=1S/C16H20N4O4S/c1-11(2)18-16(22)20-25(23,24)15-9-17-7-6-14(15)19-13-5-3-4-12(8-13)10-21/h3-9,11,21H,10H2,1-2H3,(H,17,19)(H2,18,20,22) CH$LINK: CAS 99300-68-2 CH$LINK: INCHIKEY WCYVLAMJCQZUCR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001861; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridinesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091791.txt b/BAFG/MSBNK-BAFG-CSL2311091791.txt index 7e568d65727..a61d49234a7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091791.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091791.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NC(=O)NS(=O)(=O)c1cnccc1Nc2cccc(c2)CO CH$IUPAC: InChI=1S/C16H20N4O4S/c1-11(2)18-16(22)20-25(23,24)15-9-17-7-6-14(15)19-13-5-3-4-12(8-13)10-21/h3-9,11,21H,10H2,1-2H3,(H,17,19)(H2,18,20,22) CH$LINK: CAS 99300-68-2 CH$LINK: INCHIKEY WCYVLAMJCQZUCR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001861; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridinesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091792.txt b/BAFG/MSBNK-BAFG-CSL2311091792.txt index b907bc70069..b77b49e3978 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091792.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091792.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NC(=O)NS(=O)(=O)c1cnccc1Nc2cccc(c2)CO CH$IUPAC: InChI=1S/C16H20N4O4S/c1-11(2)18-16(22)20-25(23,24)15-9-17-7-6-14(15)19-13-5-3-4-12(8-13)10-21/h3-9,11,21H,10H2,1-2H3,(H,17,19)(H2,18,20,22) CH$LINK: CAS 99300-68-2 CH$LINK: INCHIKEY WCYVLAMJCQZUCR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001861; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridinesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091793.txt b/BAFG/MSBNK-BAFG-CSL2311091793.txt index 77dc808ebfa..51731951002 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091793.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091793.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NC(=O)NS(=O)(=O)c1cnccc1Nc2cccc(c2)CO CH$IUPAC: InChI=1S/C16H20N4O4S/c1-11(2)18-16(22)20-25(23,24)15-9-17-7-6-14(15)19-13-5-3-4-12(8-13)10-21/h3-9,11,21H,10H2,1-2H3,(H,17,19)(H2,18,20,22) CH$LINK: CAS 99300-68-2 CH$LINK: INCHIKEY WCYVLAMJCQZUCR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001861; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridinesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091794.txt b/BAFG/MSBNK-BAFG-CSL2311091794.txt index 5d999e29935..d6dd795ccf4 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091794.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091794.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NC(=O)NS(=O)(=O)c1cnccc1Nc2cccc(c2)CO CH$IUPAC: InChI=1S/C16H20N4O4S/c1-11(2)18-16(22)20-25(23,24)15-9-17-7-6-14(15)19-13-5-3-4-12(8-13)10-21/h3-9,11,21H,10H2,1-2H3,(H,17,19)(H2,18,20,22) CH$LINK: CAS 99300-68-2 CH$LINK: INCHIKEY WCYVLAMJCQZUCR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001861; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridinesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091795.txt b/BAFG/MSBNK-BAFG-CSL2311091795.txt index b3241d397e0..6e3b085828d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091795.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091795.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NC(=O)NS(=O)(=O)c1cnccc1Nc2cccc(c2)CO CH$IUPAC: InChI=1S/C16H20N4O4S/c1-11(2)18-16(22)20-25(23,24)15-9-17-7-6-14(15)19-13-5-3-4-12(8-13)10-21/h3-9,11,21H,10H2,1-2H3,(H,17,19)(H2,18,20,22) CH$LINK: CAS 99300-68-2 CH$LINK: INCHIKEY WCYVLAMJCQZUCR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001861; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridinesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091796.txt b/BAFG/MSBNK-BAFG-CSL2311091796.txt index 6f1d292b64d..24b48180124 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091796.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091796.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NC(=O)NS(=O)(=O)c1cnccc1Nc2cccc(c2)CO CH$IUPAC: InChI=1S/C16H20N4O4S/c1-11(2)18-16(22)20-25(23,24)15-9-17-7-6-14(15)19-13-5-3-4-12(8-13)10-21/h3-9,11,21H,10H2,1-2H3,(H,17,19)(H2,18,20,22) CH$LINK: CAS 99300-68-2 CH$LINK: INCHIKEY WCYVLAMJCQZUCR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001861; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridinesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091797.txt b/BAFG/MSBNK-BAFG-CSL2311091797.txt index 03008e7941d..99e2ab94ba3 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091797.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091797.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NC(=O)NS(=O)(=O)c1cnccc1Nc2cccc(c2)CO CH$IUPAC: InChI=1S/C16H20N4O4S/c1-11(2)18-16(22)20-25(23,24)15-9-17-7-6-14(15)19-13-5-3-4-12(8-13)10-21/h3-9,11,21H,10H2,1-2H3,(H,17,19)(H2,18,20,22) CH$LINK: CAS 99300-68-2 CH$LINK: INCHIKEY WCYVLAMJCQZUCR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001861; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridinesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091798.txt b/BAFG/MSBNK-BAFG-CSL2311091798.txt index cc877ce05b1..0c50eefcdf6 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091798.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091798.txt @@ -15,6 +15,7 @@ CH$SMILES: CS(=O)(CCNCC1=CC=C(C2=CC3=C(N=CN=C3NC4=CC(Cl)=C(OCC5=CC(F)=CC=C5)C=C4 CH$IUPAC: InChI=1S/C29H26ClFN4O4S/c1-40(36,37)12-11-32-16-23-7-10-27(39-23)20-5-8-26-24(14-20)29(34-18-33-26)35-22-6-9-28(25(30)15-22)38-17-19-3-2-4-21(31)13-19/h2-10,13-15,18,32H,11-12,16-17H2,1H3,(H,33,34,35) CH$LINK: CAS 231277-92-2 CH$LINK: INCHIKEY BCFGMOOMADDAQU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004789; Organic compounds; Organoheterocyclic compounds; Diazanaphthalenes; Benzodiazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091799.txt b/BAFG/MSBNK-BAFG-CSL2311091799.txt index e945a1402b2..61390eb18a5 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091799.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091799.txt @@ -15,6 +15,7 @@ CH$SMILES: CS(=O)(CCNCC1=CC=C(C2=CC3=C(N=CN=C3NC4=CC(Cl)=C(OCC5=CC(F)=CC=C5)C=C4 CH$IUPAC: InChI=1S/C29H26ClFN4O4S/c1-40(36,37)12-11-32-16-23-7-10-27(39-23)20-5-8-26-24(14-20)29(34-18-33-26)35-22-6-9-28(25(30)15-22)38-17-19-3-2-4-21(31)13-19/h2-10,13-15,18,32H,11-12,16-17H2,1H3,(H,33,34,35) CH$LINK: CAS 231277-92-2 CH$LINK: INCHIKEY BCFGMOOMADDAQU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004789; Organic compounds; Organoheterocyclic compounds; Diazanaphthalenes; Benzodiazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23110918.txt b/BAFG/MSBNK-BAFG-CSL23110918.txt index 9d7ecaa54c8..426e6c0ad37 100644 --- a/BAFG/MSBNK-BAFG-CSL23110918.txt +++ b/BAFG/MSBNK-BAFG-CSL23110918.txt @@ -14,6 +14,7 @@ CH$SMILES: O=C(C[N+](C)(CC1=CC=CC=C1)C)NCCCCCCCCCCCCCCCC CH$IUPAC: InChI=1S/C27H48N2O/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-28-27(30)25-29(2,3)24-26-21-18-17-19-22-26/h17-19,21-22H,4-16,20,23-25H2,1-3H3/p+1 CH$LINK: CAS 194874-48-1 CH$LINK: INCHIKEY JPYMIDLPHIHRNY-UHFFFAOYSA-O +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109180.txt b/BAFG/MSBNK-BAFG-CSL231109180.txt index 88c0fc95622..cf5fdbf74ab 100644 --- a/BAFG/MSBNK-BAFG-CSL231109180.txt +++ b/BAFG/MSBNK-BAFG-CSL231109180.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[N+](CC=C)(Cc1ccccc1)CC CH$IUPAC: InChI=1S/C14H22N/c1-4-12-15(5-2,6-3)13-14-10-8-7-9-11-14/h4,7-11H,1,5-6,12-13H2,2-3H3/q+1 CH$LINK: CAS 62076-98-6 CH$LINK: INCHIKEY MLOZIWKXHDXCDW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091800.txt b/BAFG/MSBNK-BAFG-CSL2311091800.txt index 87a1d05ada4..e48c0a54c06 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091800.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091800.txt @@ -15,6 +15,7 @@ CH$SMILES: CS(=O)(CCNCC1=CC=C(C2=CC3=C(N=CN=C3NC4=CC(Cl)=C(OCC5=CC(F)=CC=C5)C=C4 CH$IUPAC: InChI=1S/C29H26ClFN4O4S/c1-40(36,37)12-11-32-16-23-7-10-27(39-23)20-5-8-26-24(14-20)29(34-18-33-26)35-22-6-9-28(25(30)15-22)38-17-19-3-2-4-21(31)13-19/h2-10,13-15,18,32H,11-12,16-17H2,1H3,(H,33,34,35) CH$LINK: CAS 231277-92-2 CH$LINK: INCHIKEY BCFGMOOMADDAQU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004789; Organic compounds; Organoheterocyclic compounds; Diazanaphthalenes; Benzodiazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091801.txt b/BAFG/MSBNK-BAFG-CSL2311091801.txt index 91e5e518e2b..931781158a2 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091801.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091801.txt @@ -15,6 +15,7 @@ CH$SMILES: CS(=O)(CCNCC1=CC=C(C2=CC3=C(N=CN=C3NC4=CC(Cl)=C(OCC5=CC(F)=CC=C5)C=C4 CH$IUPAC: InChI=1S/C29H26ClFN4O4S/c1-40(36,37)12-11-32-16-23-7-10-27(39-23)20-5-8-26-24(14-20)29(34-18-33-26)35-22-6-9-28(25(30)15-22)38-17-19-3-2-4-21(31)13-19/h2-10,13-15,18,32H,11-12,16-17H2,1H3,(H,33,34,35) CH$LINK: CAS 231277-92-2 CH$LINK: INCHIKEY BCFGMOOMADDAQU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004789; Organic compounds; Organoheterocyclic compounds; Diazanaphthalenes; Benzodiazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091802.txt b/BAFG/MSBNK-BAFG-CSL2311091802.txt index a2e1b0cb5c0..78c4ade6f1d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091802.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091802.txt @@ -15,6 +15,7 @@ CH$SMILES: CS(=O)(CCNCC1=CC=C(C2=CC3=C(N=CN=C3NC4=CC(Cl)=C(OCC5=CC(F)=CC=C5)C=C4 CH$IUPAC: InChI=1S/C29H26ClFN4O4S/c1-40(36,37)12-11-32-16-23-7-10-27(39-23)20-5-8-26-24(14-20)29(34-18-33-26)35-22-6-9-28(25(30)15-22)38-17-19-3-2-4-21(31)13-19/h2-10,13-15,18,32H,11-12,16-17H2,1H3,(H,33,34,35) CH$LINK: CAS 231277-92-2 CH$LINK: INCHIKEY BCFGMOOMADDAQU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004789; Organic compounds; Organoheterocyclic compounds; Diazanaphthalenes; Benzodiazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091803.txt b/BAFG/MSBNK-BAFG-CSL2311091803.txt index 01f7cb8f8da..52bb362aa9c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091803.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091803.txt @@ -15,6 +15,7 @@ CH$SMILES: CS(=O)(CCNCC1=CC=C(C2=CC3=C(N=CN=C3NC4=CC(Cl)=C(OCC5=CC(F)=CC=C5)C=C4 CH$IUPAC: InChI=1S/C29H26ClFN4O4S/c1-40(36,37)12-11-32-16-23-7-10-27(39-23)20-5-8-26-24(14-20)29(34-18-33-26)35-22-6-9-28(25(30)15-22)38-17-19-3-2-4-21(31)13-19/h2-10,13-15,18,32H,11-12,16-17H2,1H3,(H,33,34,35) CH$LINK: CAS 231277-92-2 CH$LINK: INCHIKEY BCFGMOOMADDAQU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004789; Organic compounds; Organoheterocyclic compounds; Diazanaphthalenes; Benzodiazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091804.txt b/BAFG/MSBNK-BAFG-CSL2311091804.txt index 10a399f390b..6d56f2ad2af 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091804.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091804.txt @@ -15,6 +15,7 @@ CH$SMILES: CS(=O)(CCNCC1=CC=C(C2=CC3=C(N=CN=C3NC4=CC(Cl)=C(OCC5=CC(F)=CC=C5)C=C4 CH$IUPAC: InChI=1S/C29H26ClFN4O4S/c1-40(36,37)12-11-32-16-23-7-10-27(39-23)20-5-8-26-24(14-20)29(34-18-33-26)35-22-6-9-28(25(30)15-22)38-17-19-3-2-4-21(31)13-19/h2-10,13-15,18,32H,11-12,16-17H2,1H3,(H,33,34,35) CH$LINK: CAS 231277-92-2 CH$LINK: INCHIKEY BCFGMOOMADDAQU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004789; Organic compounds; Organoheterocyclic compounds; Diazanaphthalenes; Benzodiazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091805.txt b/BAFG/MSBNK-BAFG-CSL2311091805.txt index 2ab5c65909e..4567a2945cb 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091805.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091805.txt @@ -15,6 +15,7 @@ CH$SMILES: CS(=O)(CCNCC1=CC=C(C2=CC3=C(N=CN=C3NC4=CC(Cl)=C(OCC5=CC(F)=CC=C5)C=C4 CH$IUPAC: InChI=1S/C29H26ClFN4O4S/c1-40(36,37)12-11-32-16-23-7-10-27(39-23)20-5-8-26-24(14-20)29(34-18-33-26)35-22-6-9-28(25(30)15-22)38-17-19-3-2-4-21(31)13-19/h2-10,13-15,18,32H,11-12,16-17H2,1H3,(H,33,34,35) CH$LINK: CAS 231277-92-2 CH$LINK: INCHIKEY BCFGMOOMADDAQU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004789; Organic compounds; Organoheterocyclic compounds; Diazanaphthalenes; Benzodiazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091806.txt b/BAFG/MSBNK-BAFG-CSL2311091806.txt index 51d162cddc8..d5e15d223d4 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091806.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091806.txt @@ -15,6 +15,7 @@ CH$SMILES: CS(=O)(CCNCC1=CC=C(C2=CC3=C(N=CN=C3NC4=CC(Cl)=C(OCC5=CC(F)=CC=C5)C=C4 CH$IUPAC: InChI=1S/C29H26ClFN4O4S/c1-40(36,37)12-11-32-16-23-7-10-27(39-23)20-5-8-26-24(14-20)29(34-18-33-26)35-22-6-9-28(25(30)15-22)38-17-19-3-2-4-21(31)13-19/h2-10,13-15,18,32H,11-12,16-17H2,1H3,(H,33,34,35) CH$LINK: CAS 231277-92-2 CH$LINK: INCHIKEY BCFGMOOMADDAQU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004789; Organic compounds; Organoheterocyclic compounds; Diazanaphthalenes; Benzodiazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091807.txt b/BAFG/MSBNK-BAFG-CSL2311091807.txt index c65bdeb355b..18e423011e4 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091807.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091807.txt @@ -15,6 +15,7 @@ CH$SMILES: CS(=O)(CCNCC1=CC=C(C2=CC3=C(N=CN=C3NC4=CC(Cl)=C(OCC5=CC(F)=CC=C5)C=C4 CH$IUPAC: InChI=1S/C29H26ClFN4O4S/c1-40(36,37)12-11-32-16-23-7-10-27(39-23)20-5-8-26-24(14-20)29(34-18-33-26)35-22-6-9-28(25(30)15-22)38-17-19-3-2-4-21(31)13-19/h2-10,13-15,18,32H,11-12,16-17H2,1H3,(H,33,34,35) CH$LINK: CAS 231277-92-2 CH$LINK: INCHIKEY BCFGMOOMADDAQU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004789; Organic compounds; Organoheterocyclic compounds; Diazanaphthalenes; Benzodiazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091808.txt b/BAFG/MSBNK-BAFG-CSL2311091808.txt index 8eb3bbc35a0..829603ed5fa 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091808.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091808.txt @@ -15,6 +15,7 @@ CH$SMILES: CS(=O)(CCNCC1=CC=C(C2=CC3=C(N=CN=C3NC4=CC(Cl)=C(OCC5=CC(F)=CC=C5)C=C4 CH$IUPAC: InChI=1S/C29H26ClFN4O4S/c1-40(36,37)12-11-32-16-23-7-10-27(39-23)20-5-8-26-24(14-20)29(34-18-33-26)35-22-6-9-28(25(30)15-22)38-17-19-3-2-4-21(31)13-19/h2-10,13-15,18,32H,11-12,16-17H2,1H3,(H,33,34,35) CH$LINK: CAS 231277-92-2 CH$LINK: INCHIKEY BCFGMOOMADDAQU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004789; Organic compounds; Organoheterocyclic compounds; Diazanaphthalenes; Benzodiazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091809.txt b/BAFG/MSBNK-BAFG-CSL2311091809.txt index 9a3fcb749ec..44a4a48cb42 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091809.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091809.txt @@ -15,6 +15,7 @@ CH$SMILES: CS(=O)(CCNCC1=CC=C(C2=CC3=C(N=CN=C3NC4=CC(Cl)=C(OCC5=CC(F)=CC=C5)C=C4 CH$IUPAC: InChI=1S/C29H26ClFN4O4S/c1-40(36,37)12-11-32-16-23-7-10-27(39-23)20-5-8-26-24(14-20)29(34-18-33-26)35-22-6-9-28(25(30)15-22)38-17-19-3-2-4-21(31)13-19/h2-10,13-15,18,32H,11-12,16-17H2,1H3,(H,33,34,35) CH$LINK: CAS 231277-92-2 CH$LINK: INCHIKEY BCFGMOOMADDAQU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004789; Organic compounds; Organoheterocyclic compounds; Diazanaphthalenes; Benzodiazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109181.txt b/BAFG/MSBNK-BAFG-CSL231109181.txt index 581c1299029..f63cd545973 100644 --- a/BAFG/MSBNK-BAFG-CSL231109181.txt +++ b/BAFG/MSBNK-BAFG-CSL231109181.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[N+](CC=C)(Cc1ccccc1)CC CH$IUPAC: InChI=1S/C14H22N/c1-4-12-15(5-2,6-3)13-14-10-8-7-9-11-14/h4,7-11H,1,5-6,12-13H2,2-3H3/q+1 CH$LINK: CAS 62076-98-6 CH$LINK: INCHIKEY MLOZIWKXHDXCDW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091810.txt b/BAFG/MSBNK-BAFG-CSL2311091810.txt index 0445e193f59..d9abefa2c1d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091810.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091810.txt @@ -15,6 +15,7 @@ CH$SMILES: CS(=O)(CCNCC1=CC=C(C2=CC3=C(N=CN=C3NC4=CC(Cl)=C(OCC5=CC(F)=CC=C5)C=C4 CH$IUPAC: InChI=1S/C29H26ClFN4O4S/c1-40(36,37)12-11-32-16-23-7-10-27(39-23)20-5-8-26-24(14-20)29(34-18-33-26)35-22-6-9-28(25(30)15-22)38-17-19-3-2-4-21(31)13-19/h2-10,13-15,18,32H,11-12,16-17H2,1H3,(H,33,34,35) CH$LINK: CAS 231277-92-2 CH$LINK: INCHIKEY BCFGMOOMADDAQU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004789; Organic compounds; Organoheterocyclic compounds; Diazanaphthalenes; Benzodiazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091811.txt b/BAFG/MSBNK-BAFG-CSL2311091811.txt index 56fe2a62d3d..8f1987041a6 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091811.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091811.txt @@ -15,6 +15,7 @@ CH$SMILES: CS(=O)(CCNCC1=CC=C(C2=CC3=C(N=CN=C3NC4=CC(Cl)=C(OCC5=CC(F)=CC=C5)C=C4 CH$IUPAC: InChI=1S/C29H26ClFN4O4S/c1-40(36,37)12-11-32-16-23-7-10-27(39-23)20-5-8-26-24(14-20)29(34-18-33-26)35-22-6-9-28(25(30)15-22)38-17-19-3-2-4-21(31)13-19/h2-10,13-15,18,32H,11-12,16-17H2,1H3,(H,33,34,35) CH$LINK: CAS 231277-92-2 CH$LINK: INCHIKEY BCFGMOOMADDAQU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004789; Organic compounds; Organoheterocyclic compounds; Diazanaphthalenes; Benzodiazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091812.txt b/BAFG/MSBNK-BAFG-CSL2311091812.txt index 0cf2dff41d9..f63a0866ee2 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091812.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091812.txt @@ -15,6 +15,7 @@ CH$SMILES: CS(=O)(CCNCC1=CC=C(C2=CC3=C(N=CN=C3NC4=CC(Cl)=C(OCC5=CC(F)=CC=C5)C=C4 CH$IUPAC: InChI=1S/C29H26ClFN4O4S/c1-40(36,37)12-11-32-16-23-7-10-27(39-23)20-5-8-26-24(14-20)29(34-18-33-26)35-22-6-9-28(25(30)15-22)38-17-19-3-2-4-21(31)13-19/h2-10,13-15,18,32H,11-12,16-17H2,1H3,(H,33,34,35) CH$LINK: CAS 231277-92-2 CH$LINK: INCHIKEY BCFGMOOMADDAQU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004789; Organic compounds; Organoheterocyclic compounds; Diazanaphthalenes; Benzodiazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091813.txt b/BAFG/MSBNK-BAFG-CSL2311091813.txt index a570b99d9cb..8f8eb48603e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091813.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091813.txt @@ -15,6 +15,7 @@ CH$SMILES: CS(=O)(CCNCC1=CC=C(C2=CC3=C(N=CN=C3NC4=CC(Cl)=C(OCC5=CC(F)=CC=C5)C=C4 CH$IUPAC: InChI=1S/C29H26ClFN4O4S/c1-40(36,37)12-11-32-16-23-7-10-27(39-23)20-5-8-26-24(14-20)29(34-18-33-26)35-22-6-9-28(25(30)15-22)38-17-19-3-2-4-21(31)13-19/h2-10,13-15,18,32H,11-12,16-17H2,1H3,(H,33,34,35) CH$LINK: CAS 231277-92-2 CH$LINK: INCHIKEY BCFGMOOMADDAQU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004789; Organic compounds; Organoheterocyclic compounds; Diazanaphthalenes; Benzodiazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091814.txt b/BAFG/MSBNK-BAFG-CSL2311091814.txt index 75457e09094..767da41f7c1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091814.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091814.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC/C=C/C(O)=O CH$IUPAC: InChI=1S/C6H10O2/c1-2-3-4-5-6(7)8/h4-5H,2-3H2,1H3,(H,7,8)/b5-4+ CH$LINK: CAS 13419-69-7 CH$LINK: INCHIKEY NIONDZDPPYHYKY-SNAWJCMRSA-N +CH$LINK: ChemOnt CHEMONTID:0000262; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty acids and conjugates AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091815.txt b/BAFG/MSBNK-BAFG-CSL2311091815.txt index 1897fa94c71..3d99a2c14fc 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091815.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091815.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC/C=C/C(O)=O CH$IUPAC: InChI=1S/C6H10O2/c1-2-3-4-5-6(7)8/h4-5H,2-3H2,1H3,(H,7,8)/b5-4+ CH$LINK: CAS 13419-69-7 CH$LINK: INCHIKEY NIONDZDPPYHYKY-SNAWJCMRSA-N +CH$LINK: ChemOnt CHEMONTID:0000262; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty acids and conjugates AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091816.txt b/BAFG/MSBNK-BAFG-CSL2311091816.txt index 9ff669ff004..a4b0c746e19 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091816.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091816.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC/C=C/C(O)=O CH$IUPAC: InChI=1S/C6H10O2/c1-2-3-4-5-6(7)8/h4-5H,2-3H2,1H3,(H,7,8)/b5-4+ CH$LINK: CAS 13419-69-7 CH$LINK: INCHIKEY NIONDZDPPYHYKY-SNAWJCMRSA-N +CH$LINK: ChemOnt CHEMONTID:0000262; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty acids and conjugates AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091817.txt b/BAFG/MSBNK-BAFG-CSL2311091817.txt index 2a3a693e5ce..d767f850078 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091817.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091817.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC/C=C/C(O)=O CH$IUPAC: InChI=1S/C6H10O2/c1-2-3-4-5-6(7)8/h4-5H,2-3H2,1H3,(H,7,8)/b5-4+ CH$LINK: CAS 13419-69-7 CH$LINK: INCHIKEY NIONDZDPPYHYKY-SNAWJCMRSA-N +CH$LINK: ChemOnt CHEMONTID:0000262; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty acids and conjugates AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091818.txt b/BAFG/MSBNK-BAFG-CSL2311091818.txt index c4358681f46..7347660a89a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091818.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091818.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC/C=C/C(O)=O CH$IUPAC: InChI=1S/C6H10O2/c1-2-3-4-5-6(7)8/h4-5H,2-3H2,1H3,(H,7,8)/b5-4+ CH$LINK: CAS 13419-69-7 CH$LINK: INCHIKEY NIONDZDPPYHYKY-SNAWJCMRSA-N +CH$LINK: ChemOnt CHEMONTID:0000262; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty acids and conjugates AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091819.txt b/BAFG/MSBNK-BAFG-CSL2311091819.txt index 5ac37c6fd7b..82ad1d6f8a8 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091819.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091819.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC/C=C/C(O)=O CH$IUPAC: InChI=1S/C6H10O2/c1-2-3-4-5-6(7)8/h4-5H,2-3H2,1H3,(H,7,8)/b5-4+ CH$LINK: CAS 13419-69-7 CH$LINK: INCHIKEY NIONDZDPPYHYKY-SNAWJCMRSA-N +CH$LINK: ChemOnt CHEMONTID:0000262; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty acids and conjugates AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109182.txt b/BAFG/MSBNK-BAFG-CSL231109182.txt index f75b2f31219..d644bb762e8 100644 --- a/BAFG/MSBNK-BAFG-CSL231109182.txt +++ b/BAFG/MSBNK-BAFG-CSL231109182.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[N+](CC=C)(Cc1ccccc1)CC CH$IUPAC: InChI=1S/C14H22N/c1-4-12-15(5-2,6-3)13-14-10-8-7-9-11-14/h4,7-11H,1,5-6,12-13H2,2-3H3/q+1 CH$LINK: CAS 62076-98-6 CH$LINK: INCHIKEY MLOZIWKXHDXCDW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091820.txt b/BAFG/MSBNK-BAFG-CSL2311091820.txt index c326d186d09..5e272f724ab 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091820.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091820.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC/C=C/C(O)=O CH$IUPAC: InChI=1S/C6H10O2/c1-2-3-4-5-6(7)8/h4-5H,2-3H2,1H3,(H,7,8)/b5-4+ CH$LINK: CAS 13419-69-7 CH$LINK: INCHIKEY NIONDZDPPYHYKY-SNAWJCMRSA-N +CH$LINK: ChemOnt CHEMONTID:0000262; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty acids and conjugates AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091821.txt b/BAFG/MSBNK-BAFG-CSL2311091821.txt index 3a5af359c2f..ac687974a91 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091821.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091821.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC/C=C/C(O)=O CH$IUPAC: InChI=1S/C6H10O2/c1-2-3-4-5-6(7)8/h4-5H,2-3H2,1H3,(H,7,8)/b5-4+ CH$LINK: CAS 13419-69-7 CH$LINK: INCHIKEY NIONDZDPPYHYKY-SNAWJCMRSA-N +CH$LINK: ChemOnt CHEMONTID:0000262; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty acids and conjugates AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091822.txt b/BAFG/MSBNK-BAFG-CSL2311091822.txt index 340fbbc3d83..4df4f049c35 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091822.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091822.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC/C=C/C(O)=O CH$IUPAC: InChI=1S/C6H10O2/c1-2-3-4-5-6(7)8/h4-5H,2-3H2,1H3,(H,7,8)/b5-4+ CH$LINK: CAS 13419-69-7 CH$LINK: INCHIKEY NIONDZDPPYHYKY-SNAWJCMRSA-N +CH$LINK: ChemOnt CHEMONTID:0000262; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty acids and conjugates AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091823.txt b/BAFG/MSBNK-BAFG-CSL2311091823.txt index 933100defb3..5fd7671b021 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091823.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091823.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C(O)C(c1ccc(cc1)CC(C(=O)O)C)C CH$IUPAC: InChI=1S/C13H16O4/c1-8(12(14)15)7-10-3-5-11(6-4-10)9(2)13(16)17/h3-6,8-9H,7H2,1-2H3,(H,14,15)(H,16,17) CH$LINK: CAS 15935-54-3 CH$LINK: INCHIKEY DIVLBIVDYADZPL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002551; Organic compounds; Phenylpropanoids and polyketides; Phenylpropanoic acids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091824.txt b/BAFG/MSBNK-BAFG-CSL2311091824.txt index a2e20b2a97a..132902b819b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091824.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091824.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C(O)C(c1ccc(cc1)CC(C(=O)O)C)C CH$IUPAC: InChI=1S/C13H16O4/c1-8(12(14)15)7-10-3-5-11(6-4-10)9(2)13(16)17/h3-6,8-9H,7H2,1-2H3,(H,14,15)(H,16,17) CH$LINK: CAS 15935-54-3 CH$LINK: INCHIKEY DIVLBIVDYADZPL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002551; Organic compounds; Phenylpropanoids and polyketides; Phenylpropanoic acids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091825.txt b/BAFG/MSBNK-BAFG-CSL2311091825.txt index 3140f61c256..c7f115031d0 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091825.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091825.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C(O)C(c1ccc(cc1)CC(C(=O)O)C)C CH$IUPAC: InChI=1S/C13H16O4/c1-8(12(14)15)7-10-3-5-11(6-4-10)9(2)13(16)17/h3-6,8-9H,7H2,1-2H3,(H,14,15)(H,16,17) CH$LINK: CAS 15935-54-3 CH$LINK: INCHIKEY DIVLBIVDYADZPL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002551; Organic compounds; Phenylpropanoids and polyketides; Phenylpropanoic acids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091826.txt b/BAFG/MSBNK-BAFG-CSL2311091826.txt index 94007c56529..c130ad774cb 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091826.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091826.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C(O)C(c1ccc(cc1)CC(C(=O)O)C)C CH$IUPAC: InChI=1S/C13H16O4/c1-8(12(14)15)7-10-3-5-11(6-4-10)9(2)13(16)17/h3-6,8-9H,7H2,1-2H3,(H,14,15)(H,16,17) CH$LINK: CAS 15935-54-3 CH$LINK: INCHIKEY DIVLBIVDYADZPL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002551; Organic compounds; Phenylpropanoids and polyketides; Phenylpropanoic acids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091827.txt b/BAFG/MSBNK-BAFG-CSL2311091827.txt index 19ebe2ce1bd..8d680ef41ae 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091827.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091827.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C(O)C(c1ccc(cc1)CC(C(=O)O)C)C CH$IUPAC: InChI=1S/C13H16O4/c1-8(12(14)15)7-10-3-5-11(6-4-10)9(2)13(16)17/h3-6,8-9H,7H2,1-2H3,(H,14,15)(H,16,17) CH$LINK: CAS 15935-54-3 CH$LINK: INCHIKEY DIVLBIVDYADZPL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002551; Organic compounds; Phenylpropanoids and polyketides; Phenylpropanoic acids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091828.txt b/BAFG/MSBNK-BAFG-CSL2311091828.txt index 1b4c7b4f88a..654bdc09a35 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091828.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091828.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C(O)C(c1ccc(cc1)CC(C(=O)O)C)C CH$IUPAC: InChI=1S/C13H16O4/c1-8(12(14)15)7-10-3-5-11(6-4-10)9(2)13(16)17/h3-6,8-9H,7H2,1-2H3,(H,14,15)(H,16,17) CH$LINK: CAS 15935-54-3 CH$LINK: INCHIKEY DIVLBIVDYADZPL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002551; Organic compounds; Phenylpropanoids and polyketides; Phenylpropanoic acids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091829.txt b/BAFG/MSBNK-BAFG-CSL2311091829.txt index 5867defe503..8fd0511ecc6 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091829.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091829.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C(O)C(c1ccc(cc1)CC(C(=O)O)C)C CH$IUPAC: InChI=1S/C13H16O4/c1-8(12(14)15)7-10-3-5-11(6-4-10)9(2)13(16)17/h3-6,8-9H,7H2,1-2H3,(H,14,15)(H,16,17) CH$LINK: CAS 15935-54-3 CH$LINK: INCHIKEY DIVLBIVDYADZPL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002551; Organic compounds; Phenylpropanoids and polyketides; Phenylpropanoic acids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109183.txt b/BAFG/MSBNK-BAFG-CSL231109183.txt index 4b41f898c68..e73421fd10a 100644 --- a/BAFG/MSBNK-BAFG-CSL231109183.txt +++ b/BAFG/MSBNK-BAFG-CSL231109183.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[N+](CC=C)(Cc1ccccc1)CC CH$IUPAC: InChI=1S/C14H22N/c1-4-12-15(5-2,6-3)13-14-10-8-7-9-11-14/h4,7-11H,1,5-6,12-13H2,2-3H3/q+1 CH$LINK: CAS 62076-98-6 CH$LINK: INCHIKEY MLOZIWKXHDXCDW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091830.txt b/BAFG/MSBNK-BAFG-CSL2311091830.txt index c2a137f2e74..822c1e032ae 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091830.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091830.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C(O)C(c1ccc(cc1)CC(C(=O)O)C)C CH$IUPAC: InChI=1S/C13H16O4/c1-8(12(14)15)7-10-3-5-11(6-4-10)9(2)13(16)17/h3-6,8-9H,7H2,1-2H3,(H,14,15)(H,16,17) CH$LINK: CAS 15935-54-3 CH$LINK: INCHIKEY DIVLBIVDYADZPL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002551; Organic compounds; Phenylpropanoids and polyketides; Phenylpropanoic acids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091831.txt b/BAFG/MSBNK-BAFG-CSL2311091831.txt index 583ad1c7d8f..347c698217d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091831.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091831.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C(O)C(c1ccc(cc1)CC(C(=O)O)C)C CH$IUPAC: InChI=1S/C13H16O4/c1-8(12(14)15)7-10-3-5-11(6-4-10)9(2)13(16)17/h3-6,8-9H,7H2,1-2H3,(H,14,15)(H,16,17) CH$LINK: CAS 15935-54-3 CH$LINK: INCHIKEY DIVLBIVDYADZPL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002551; Organic compounds; Phenylpropanoids and polyketides; Phenylpropanoic acids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091832.txt b/BAFG/MSBNK-BAFG-CSL2311091832.txt index 23deeff99e3..538952b7b16 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091832.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091832.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C(O)C(c1ccc(cc1)CC(C(=O)O)C)C CH$IUPAC: InChI=1S/C13H16O4/c1-8(12(14)15)7-10-3-5-11(6-4-10)9(2)13(16)17/h3-6,8-9H,7H2,1-2H3,(H,14,15)(H,16,17) CH$LINK: CAS 15935-54-3 CH$LINK: INCHIKEY DIVLBIVDYADZPL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002551; Organic compounds; Phenylpropanoids and polyketides; Phenylpropanoic acids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091833.txt b/BAFG/MSBNK-BAFG-CSL2311091833.txt index db900d4ed6b..86627c6049c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091833.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091833.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C(O)C(c1ccc(cc1)CC(C(=O)O)C)C CH$IUPAC: InChI=1S/C13H16O4/c1-8(12(14)15)7-10-3-5-11(6-4-10)9(2)13(16)17/h3-6,8-9H,7H2,1-2H3,(H,14,15)(H,16,17) CH$LINK: CAS 15935-54-3 CH$LINK: INCHIKEY DIVLBIVDYADZPL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002551; Organic compounds; Phenylpropanoids and polyketides; Phenylpropanoic acids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091834.txt b/BAFG/MSBNK-BAFG-CSL2311091834.txt index 887270cba1a..2c7e8957f77 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091834.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091834.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C(O)C(c1ccc(cc1)CC(C(=O)O)C)C CH$IUPAC: InChI=1S/C13H16O4/c1-8(12(14)15)7-10-3-5-11(6-4-10)9(2)13(16)17/h3-6,8-9H,7H2,1-2H3,(H,14,15)(H,16,17) CH$LINK: CAS 15935-54-3 CH$LINK: INCHIKEY DIVLBIVDYADZPL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002551; Organic compounds; Phenylpropanoids and polyketides; Phenylpropanoic acids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091835.txt b/BAFG/MSBNK-BAFG-CSL2311091835.txt index de32bd5dbad..e2cf2fc3be4 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091835.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091835.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C(O)C(c1ccc(cc1)CC(C(=O)O)C)C CH$IUPAC: InChI=1S/C13H16O4/c1-8(12(14)15)7-10-3-5-11(6-4-10)9(2)13(16)17/h3-6,8-9H,7H2,1-2H3,(H,14,15)(H,16,17) CH$LINK: CAS 15935-54-3 CH$LINK: INCHIKEY DIVLBIVDYADZPL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002551; Organic compounds; Phenylpropanoids and polyketides; Phenylpropanoic acids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091836.txt b/BAFG/MSBNK-BAFG-CSL2311091836.txt index 071b07a700b..d099ce241d9 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091836.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091836.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C(O)C(c1ccc(cc1)CC(C(=O)O)C)C CH$IUPAC: InChI=1S/C13H16O4/c1-8(12(14)15)7-10-3-5-11(6-4-10)9(2)13(16)17/h3-6,8-9H,7H2,1-2H3,(H,14,15)(H,16,17) CH$LINK: CAS 15935-54-3 CH$LINK: INCHIKEY DIVLBIVDYADZPL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002551; Organic compounds; Phenylpropanoids and polyketides; Phenylpropanoic acids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091837.txt b/BAFG/MSBNK-BAFG-CSL2311091837.txt index 2a0c71c8afd..7238283f4ca 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091837.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091837.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C(=O)Nc1ccc(Cl)c(Cl)c1 CH$IUPAC: InChI=1S/C9H10Cl2N2O/c1-13(2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14) CH$LINK: CAS 330-54-1 CH$LINK: INCHIKEY XMTQQYYKAHVGBJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091838.txt b/BAFG/MSBNK-BAFG-CSL2311091838.txt index 60beedfacf5..a4d87012b93 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091838.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091838.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C(=O)Nc1ccc(Cl)c(Cl)c1 CH$IUPAC: InChI=1S/C9H10Cl2N2O/c1-13(2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14) CH$LINK: CAS 330-54-1 CH$LINK: INCHIKEY XMTQQYYKAHVGBJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091839.txt b/BAFG/MSBNK-BAFG-CSL2311091839.txt index 0032f5db77e..6ed8b8e724c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091839.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091839.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C(=O)Nc1ccc(Cl)c(Cl)c1 CH$IUPAC: InChI=1S/C9H10Cl2N2O/c1-13(2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14) CH$LINK: CAS 330-54-1 CH$LINK: INCHIKEY XMTQQYYKAHVGBJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109184.txt b/BAFG/MSBNK-BAFG-CSL231109184.txt index 18f427f9b48..264be25a823 100644 --- a/BAFG/MSBNK-BAFG-CSL231109184.txt +++ b/BAFG/MSBNK-BAFG-CSL231109184.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC[N+](CCCC)(CCCC)CCCC CH$IUPAC: InChI=1S/C16H36N/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4/h5-16H2,1-4H3/q+1 CH$LINK: CAS 10549-76-5 CH$LINK: INCHIKEY DZLFLBLQUQXARW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091840.txt b/BAFG/MSBNK-BAFG-CSL2311091840.txt index 28c37cf80b1..b283d9815c4 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091840.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091840.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C(=O)Nc1ccc(Cl)c(Cl)c1 CH$IUPAC: InChI=1S/C9H10Cl2N2O/c1-13(2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14) CH$LINK: CAS 330-54-1 CH$LINK: INCHIKEY XMTQQYYKAHVGBJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091841.txt b/BAFG/MSBNK-BAFG-CSL2311091841.txt index 8653f8a3483..8b0e6c60733 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091841.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091841.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C(=O)Nc1ccc(Cl)c(Cl)c1 CH$IUPAC: InChI=1S/C9H10Cl2N2O/c1-13(2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14) CH$LINK: CAS 330-54-1 CH$LINK: INCHIKEY XMTQQYYKAHVGBJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091842.txt b/BAFG/MSBNK-BAFG-CSL2311091842.txt index d2ff56076b9..21bb1ad77fb 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091842.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091842.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C(=O)Nc1ccc(Cl)c(Cl)c1 CH$IUPAC: InChI=1S/C9H10Cl2N2O/c1-13(2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14) CH$LINK: CAS 330-54-1 CH$LINK: INCHIKEY XMTQQYYKAHVGBJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091843.txt b/BAFG/MSBNK-BAFG-CSL2311091843.txt index bf03bcf42c8..24b39090619 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091843.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091843.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C(=O)Nc1ccc(Cl)c(Cl)c1 CH$IUPAC: InChI=1S/C9H10Cl2N2O/c1-13(2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14) CH$LINK: CAS 330-54-1 CH$LINK: INCHIKEY XMTQQYYKAHVGBJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091844.txt b/BAFG/MSBNK-BAFG-CSL2311091844.txt index a81fdb25a04..b5c8cd71068 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091844.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091844.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C(=O)Nc1ccc(Cl)c(Cl)c1 CH$IUPAC: InChI=1S/C9H10Cl2N2O/c1-13(2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14) CH$LINK: CAS 330-54-1 CH$LINK: INCHIKEY XMTQQYYKAHVGBJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091845.txt b/BAFG/MSBNK-BAFG-CSL2311091845.txt index 2d203ca2ae7..cb404b26899 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091845.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091845.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C(=O)Nc1ccc(Cl)c(Cl)c1 CH$IUPAC: InChI=1S/C9H10Cl2N2O/c1-13(2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14) CH$LINK: CAS 330-54-1 CH$LINK: INCHIKEY XMTQQYYKAHVGBJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091846.txt b/BAFG/MSBNK-BAFG-CSL2311091846.txt index 34f82a14172..bba4ba35054 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091846.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091846.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C(=O)Nc1ccc(Cl)c(Cl)c1 CH$IUPAC: InChI=1S/C9H10Cl2N2O/c1-13(2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14) CH$LINK: CAS 330-54-1 CH$LINK: INCHIKEY XMTQQYYKAHVGBJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091847.txt b/BAFG/MSBNK-BAFG-CSL2311091847.txt index cbe3f2b50b8..9aaf9e190d6 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091847.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091847.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C(=O)Nc1ccc(Cl)c(Cl)c1 CH$IUPAC: InChI=1S/C9H10Cl2N2O/c1-13(2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14) CH$LINK: CAS 330-54-1 CH$LINK: INCHIKEY XMTQQYYKAHVGBJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091848.txt b/BAFG/MSBNK-BAFG-CSL2311091848.txt index 6a14b476c9d..53d617f31a0 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091848.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091848.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C(=O)Nc1ccc(Cl)c(Cl)c1 CH$IUPAC: InChI=1S/C9H10Cl2N2O/c1-13(2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14) CH$LINK: CAS 330-54-1 CH$LINK: INCHIKEY XMTQQYYKAHVGBJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091849.txt b/BAFG/MSBNK-BAFG-CSL2311091849.txt index fecefc43f6a..b12c9748bf0 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091849.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091849.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C(=O)Nc1ccc(Cl)c(Cl)c1 CH$IUPAC: InChI=1S/C9H10Cl2N2O/c1-13(2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14) CH$LINK: CAS 330-54-1 CH$LINK: INCHIKEY XMTQQYYKAHVGBJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109185.txt b/BAFG/MSBNK-BAFG-CSL231109185.txt index 26f041a98ea..19e684f1bb8 100644 --- a/BAFG/MSBNK-BAFG-CSL231109185.txt +++ b/BAFG/MSBNK-BAFG-CSL231109185.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC[N+](CCCC)(CCCC)CCCC CH$IUPAC: InChI=1S/C16H36N/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4/h5-16H2,1-4H3/q+1 CH$LINK: CAS 10549-76-5 CH$LINK: INCHIKEY DZLFLBLQUQXARW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091850.txt b/BAFG/MSBNK-BAFG-CSL2311091850.txt index 64b3a8c5488..31d7a37cf02 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091850.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091850.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C(=O)Nc1ccc(Cl)c(Cl)c1 CH$IUPAC: InChI=1S/C9H10Cl2N2O/c1-13(2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14) CH$LINK: CAS 330-54-1 CH$LINK: INCHIKEY XMTQQYYKAHVGBJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091851.txt b/BAFG/MSBNK-BAFG-CSL2311091851.txt index ef38203c14e..06b9f39b86e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091851.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091851.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C(=O)Nc1ccc(Cl)c(Cl)c1 CH$IUPAC: InChI=1S/C9H10Cl2N2O/c1-13(2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14) CH$LINK: CAS 330-54-1 CH$LINK: INCHIKEY XMTQQYYKAHVGBJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091852.txt b/BAFG/MSBNK-BAFG-CSL2311091852.txt index 9269e141507..52ce360f9a9 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091852.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091852.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C(=O)Nc1ccc(Cl)c(Cl)c1 CH$IUPAC: InChI=1S/C9H10Cl2N2O/c1-13(2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14) CH$LINK: CAS 330-54-1 CH$LINK: INCHIKEY XMTQQYYKAHVGBJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109186.txt b/BAFG/MSBNK-BAFG-CSL231109186.txt index 1c84014d9ef..a9b2c607437 100644 --- a/BAFG/MSBNK-BAFG-CSL231109186.txt +++ b/BAFG/MSBNK-BAFG-CSL231109186.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC[N+](CCCC)(CCCC)CCCC CH$IUPAC: InChI=1S/C16H36N/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4/h5-16H2,1-4H3/q+1 CH$LINK: CAS 10549-76-5 CH$LINK: INCHIKEY DZLFLBLQUQXARW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091863.txt b/BAFG/MSBNK-BAFG-CSL2311091863.txt index 79426af4373..8769cc6a639 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091863.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091863.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1cc(O)c2C(=O)C(=C(Oc2c1)c3ccc(O)c(O)c3)O CH$IUPAC: InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H CH$LINK: CAS 117-39-5 CH$LINK: INCHIKEY REFJWTPEDVJJIY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001615; Organic compounds; Phenylpropanoids and polyketides; Flavonoids; Flavones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091864.txt b/BAFG/MSBNK-BAFG-CSL2311091864.txt index 042e102081f..dda1b37f913 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091864.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091864.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1cc(O)c2C(=O)C(=C(Oc2c1)c3ccc(O)c(O)c3)O CH$IUPAC: InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H CH$LINK: CAS 117-39-5 CH$LINK: INCHIKEY REFJWTPEDVJJIY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001615; Organic compounds; Phenylpropanoids and polyketides; Flavonoids; Flavones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091865.txt b/BAFG/MSBNK-BAFG-CSL2311091865.txt index 610e44ec334..467f03e5984 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091865.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091865.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1cc(O)c2C(=O)C(=C(Oc2c1)c3ccc(O)c(O)c3)O CH$IUPAC: InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H CH$LINK: CAS 117-39-5 CH$LINK: INCHIKEY REFJWTPEDVJJIY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001615; Organic compounds; Phenylpropanoids and polyketides; Flavonoids; Flavones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091866.txt b/BAFG/MSBNK-BAFG-CSL2311091866.txt index 18177accd2c..4734e4d5409 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091866.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091866.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1cc(O)c2C(=O)C(=C(Oc2c1)c3ccc(O)c(O)c3)O CH$IUPAC: InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H CH$LINK: CAS 117-39-5 CH$LINK: INCHIKEY REFJWTPEDVJJIY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001615; Organic compounds; Phenylpropanoids and polyketides; Flavonoids; Flavones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091867.txt b/BAFG/MSBNK-BAFG-CSL2311091867.txt index 805181875cd..4c7b3b8f752 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091867.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091867.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1cc(O)c2C(=O)C(=C(Oc2c1)c3ccc(O)c(O)c3)O CH$IUPAC: InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H CH$LINK: CAS 117-39-5 CH$LINK: INCHIKEY REFJWTPEDVJJIY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001615; Organic compounds; Phenylpropanoids and polyketides; Flavonoids; Flavones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091868.txt b/BAFG/MSBNK-BAFG-CSL2311091868.txt index 8b765097b3e..0ab3c1521a0 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091868.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091868.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1cc(O)c2C(=O)C(=C(Oc2c1)c3ccc(O)c(O)c3)O CH$IUPAC: InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H CH$LINK: CAS 117-39-5 CH$LINK: INCHIKEY REFJWTPEDVJJIY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001615; Organic compounds; Phenylpropanoids and polyketides; Flavonoids; Flavones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091869.txt b/BAFG/MSBNK-BAFG-CSL2311091869.txt index 9f3c8bd838c..2d28de9e7a7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091869.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091869.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1cc(O)c2C(=O)C(=C(Oc2c1)c3ccc(O)c(O)c3)O CH$IUPAC: InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H CH$LINK: CAS 117-39-5 CH$LINK: INCHIKEY REFJWTPEDVJJIY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001615; Organic compounds; Phenylpropanoids and polyketides; Flavonoids; Flavones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109187.txt b/BAFG/MSBNK-BAFG-CSL231109187.txt index 5bf4504fda9..284e3aa4fc0 100644 --- a/BAFG/MSBNK-BAFG-CSL231109187.txt +++ b/BAFG/MSBNK-BAFG-CSL231109187.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC[N+](CCCC)(CCCC)CCCC CH$IUPAC: InChI=1S/C16H36N/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4/h5-16H2,1-4H3/q+1 CH$LINK: CAS 10549-76-5 CH$LINK: INCHIKEY DZLFLBLQUQXARW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091870.txt b/BAFG/MSBNK-BAFG-CSL2311091870.txt index 4d242c3aa75..c8c9501e323 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091870.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091870.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1cc(O)c2C(=O)C(=C(Oc2c1)c3ccc(O)c(O)c3)O CH$IUPAC: InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H CH$LINK: CAS 117-39-5 CH$LINK: INCHIKEY REFJWTPEDVJJIY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001615; Organic compounds; Phenylpropanoids and polyketides; Flavonoids; Flavones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091871.txt b/BAFG/MSBNK-BAFG-CSL2311091871.txt index 20f6d90b015..a667c7b6b49 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091871.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091871.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1cc(O)c2C(=O)C(=C(Oc2c1)c3ccc(O)c(O)c3)O CH$IUPAC: InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H CH$LINK: CAS 117-39-5 CH$LINK: INCHIKEY REFJWTPEDVJJIY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001615; Organic compounds; Phenylpropanoids and polyketides; Flavonoids; Flavones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091872.txt b/BAFG/MSBNK-BAFG-CSL2311091872.txt index 023a979feec..39bfd92ed2d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091872.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091872.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1cc(O)c2C(=O)C(=C(Oc2c1)c3ccc(O)c(O)c3)O CH$IUPAC: InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H CH$LINK: CAS 117-39-5 CH$LINK: INCHIKEY REFJWTPEDVJJIY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001615; Organic compounds; Phenylpropanoids and polyketides; Flavonoids; Flavones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091873.txt b/BAFG/MSBNK-BAFG-CSL2311091873.txt index fa0fb6f99ff..3f9b0b455f1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091873.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091873.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1cc(O)c2C(=O)C(=C(Oc2c1)c3ccc(O)c(O)c3)O CH$IUPAC: InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H CH$LINK: CAS 117-39-5 CH$LINK: INCHIKEY REFJWTPEDVJJIY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001615; Organic compounds; Phenylpropanoids and polyketides; Flavonoids; Flavones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091874.txt b/BAFG/MSBNK-BAFG-CSL2311091874.txt index c5ba7aeae89..0a73acf6bac 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091874.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091874.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1cc(O)c2C(=O)C(=C(Oc2c1)c3ccc(O)c(O)c3)O CH$IUPAC: InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H CH$LINK: CAS 117-39-5 CH$LINK: INCHIKEY REFJWTPEDVJJIY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001615; Organic compounds; Phenylpropanoids and polyketides; Flavonoids; Flavones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091875.txt b/BAFG/MSBNK-BAFG-CSL2311091875.txt index 46ec8edbde1..08226687d4a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091875.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091875.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1cc(O)c2C(=O)C(=C(Oc2c1)c3ccc(O)c(O)c3)O CH$IUPAC: InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H CH$LINK: CAS 117-39-5 CH$LINK: INCHIKEY REFJWTPEDVJJIY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001615; Organic compounds; Phenylpropanoids and polyketides; Flavonoids; Flavones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091876.txt b/BAFG/MSBNK-BAFG-CSL2311091876.txt index b3d58ac098c..7817a8d3f52 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091876.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091876.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1cc(O)c2C(=O)C(=C(Oc2c1)c3ccc(O)c(O)c3)O CH$IUPAC: InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H CH$LINK: CAS 117-39-5 CH$LINK: INCHIKEY REFJWTPEDVJJIY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001615; Organic compounds; Phenylpropanoids and polyketides; Flavonoids; Flavones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091877.txt b/BAFG/MSBNK-BAFG-CSL2311091877.txt index 5150ab7006f..8b0e6ddd2a8 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091877.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091877.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1cc(O)c2C(=O)C(=C(Oc2c1)c3ccc(O)c(O)c3)O CH$IUPAC: InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H CH$LINK: CAS 117-39-5 CH$LINK: INCHIKEY REFJWTPEDVJJIY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001615; Organic compounds; Phenylpropanoids and polyketides; Flavonoids; Flavones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091878.txt b/BAFG/MSBNK-BAFG-CSL2311091878.txt index de0e9a4fae5..32461b0c455 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091878.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091878.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1cc(O)c2C(=O)C(=C(Oc2c1)c3ccc(O)c(O)c3)O CH$IUPAC: InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H CH$LINK: CAS 117-39-5 CH$LINK: INCHIKEY REFJWTPEDVJJIY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001615; Organic compounds; Phenylpropanoids and polyketides; Flavonoids; Flavones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091879.txt b/BAFG/MSBNK-BAFG-CSL2311091879.txt index 69d68f7cc71..9da214b156d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091879.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091879.txt @@ -15,6 +15,7 @@ CH$SMILES: c1cc(ccc1O)Oc2ccc(cc2)Cl CH$IUPAC: InChI=1S/C12H9ClO2/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-8,14H CH$LINK: CAS 21567-18-0 CH$LINK: INCHIKEY XQMRZWSYBUCVAX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004155; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109188.txt b/BAFG/MSBNK-BAFG-CSL231109188.txt index d636897abfa..52a39f17ff1 100644 --- a/BAFG/MSBNK-BAFG-CSL231109188.txt +++ b/BAFG/MSBNK-BAFG-CSL231109188.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC[N+](CCCC)(CCCC)CCCC CH$IUPAC: InChI=1S/C16H36N/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4/h5-16H2,1-4H3/q+1 CH$LINK: CAS 10549-76-5 CH$LINK: INCHIKEY DZLFLBLQUQXARW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091880.txt b/BAFG/MSBNK-BAFG-CSL2311091880.txt index 1b9feb1571a..bdcbee3cfb7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091880.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091880.txt @@ -15,6 +15,7 @@ CH$SMILES: c1cc(ccc1O)Oc2ccc(cc2)Cl CH$IUPAC: InChI=1S/C12H9ClO2/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-8,14H CH$LINK: CAS 21567-18-0 CH$LINK: INCHIKEY XQMRZWSYBUCVAX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004155; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091881.txt b/BAFG/MSBNK-BAFG-CSL2311091881.txt index 759289d217e..21759c11a99 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091881.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091881.txt @@ -15,6 +15,7 @@ CH$SMILES: c1cc(ccc1O)Oc2ccc(cc2)Cl CH$IUPAC: InChI=1S/C12H9ClO2/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-8,14H CH$LINK: CAS 21567-18-0 CH$LINK: INCHIKEY XQMRZWSYBUCVAX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004155; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091882.txt b/BAFG/MSBNK-BAFG-CSL2311091882.txt index 0b2c6c10fa6..9933d6602bc 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091882.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091882.txt @@ -15,6 +15,7 @@ CH$SMILES: c1cc(ccc1O)Oc2ccc(cc2)Cl CH$IUPAC: InChI=1S/C12H9ClO2/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-8,14H CH$LINK: CAS 21567-18-0 CH$LINK: INCHIKEY XQMRZWSYBUCVAX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004155; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091883.txt b/BAFG/MSBNK-BAFG-CSL2311091883.txt index 155bc7bea86..6d51acb1364 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091883.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091883.txt @@ -15,6 +15,7 @@ CH$SMILES: c1cc(ccc1O)Oc2ccc(cc2)Cl CH$IUPAC: InChI=1S/C12H9ClO2/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-8,14H CH$LINK: CAS 21567-18-0 CH$LINK: INCHIKEY XQMRZWSYBUCVAX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004155; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091884.txt b/BAFG/MSBNK-BAFG-CSL2311091884.txt index 356b53aaa92..f856e42126f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091884.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091884.txt @@ -15,6 +15,7 @@ CH$SMILES: c1cc(ccc1O)Oc2ccc(cc2)Cl CH$IUPAC: InChI=1S/C12H9ClO2/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-8,14H CH$LINK: CAS 21567-18-0 CH$LINK: INCHIKEY XQMRZWSYBUCVAX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004155; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091885.txt b/BAFG/MSBNK-BAFG-CSL2311091885.txt index 8e603bf71a1..9cb2986e557 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091885.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091885.txt @@ -15,6 +15,7 @@ CH$SMILES: c1cc(ccc1O)Oc2ccc(cc2)Cl CH$IUPAC: InChI=1S/C12H9ClO2/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-8,14H CH$LINK: CAS 21567-18-0 CH$LINK: INCHIKEY XQMRZWSYBUCVAX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004155; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091886.txt b/BAFG/MSBNK-BAFG-CSL2311091886.txt index 218f0ca1468..84854ad4930 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091886.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091886.txt @@ -15,6 +15,7 @@ CH$SMILES: c1cc(ccc1O)Oc2ccc(cc2)Cl CH$IUPAC: InChI=1S/C12H9ClO2/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-8,14H CH$LINK: CAS 21567-18-0 CH$LINK: INCHIKEY XQMRZWSYBUCVAX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004155; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091887.txt b/BAFG/MSBNK-BAFG-CSL2311091887.txt index 698ba485822..ea43b42c231 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091887.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091887.txt @@ -15,6 +15,7 @@ CH$SMILES: c1cc(ccc1O)Oc2ccc(cc2)Cl CH$IUPAC: InChI=1S/C12H9ClO2/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-8,14H CH$LINK: CAS 21567-18-0 CH$LINK: INCHIKEY XQMRZWSYBUCVAX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004155; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091888.txt b/BAFG/MSBNK-BAFG-CSL2311091888.txt index a2ab2deae1d..1dd0a32a868 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091888.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091888.txt @@ -15,6 +15,7 @@ CH$SMILES: c1cc(ccc1O)Oc2ccc(cc2)Cl CH$IUPAC: InChI=1S/C12H9ClO2/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-8,14H CH$LINK: CAS 21567-18-0 CH$LINK: INCHIKEY XQMRZWSYBUCVAX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004155; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091889.txt b/BAFG/MSBNK-BAFG-CSL2311091889.txt index f1c8a5bd451..4458e26a3f1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091889.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091889.txt @@ -15,6 +15,7 @@ CH$SMILES: c1cc(ccc1O)Oc2ccc(cc2)Cl CH$IUPAC: InChI=1S/C12H9ClO2/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-8,14H CH$LINK: CAS 21567-18-0 CH$LINK: INCHIKEY XQMRZWSYBUCVAX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004155; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109189.txt b/BAFG/MSBNK-BAFG-CSL231109189.txt index 148fd3cd64f..33f24429121 100644 --- a/BAFG/MSBNK-BAFG-CSL231109189.txt +++ b/BAFG/MSBNK-BAFG-CSL231109189.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC[N+](CCCC)(CCCC)CCCC CH$IUPAC: InChI=1S/C16H36N/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4/h5-16H2,1-4H3/q+1 CH$LINK: CAS 10549-76-5 CH$LINK: INCHIKEY DZLFLBLQUQXARW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091890.txt b/BAFG/MSBNK-BAFG-CSL2311091890.txt index 2cda03e3d5b..a75653d2f66 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091890.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091890.txt @@ -15,6 +15,7 @@ CH$SMILES: c1cc(ccc1O)Oc2ccc(cc2)Cl CH$IUPAC: InChI=1S/C12H9ClO2/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-8,14H CH$LINK: CAS 21567-18-0 CH$LINK: INCHIKEY XQMRZWSYBUCVAX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004155; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091891.txt b/BAFG/MSBNK-BAFG-CSL2311091891.txt index 14f1c39a45a..fbf29a06f6c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091891.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091891.txt @@ -15,6 +15,7 @@ CH$SMILES: c1cc(ccc1O)Oc2ccc(cc2)Cl CH$IUPAC: InChI=1S/C12H9ClO2/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-8,14H CH$LINK: CAS 21567-18-0 CH$LINK: INCHIKEY XQMRZWSYBUCVAX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004155; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091892.txt b/BAFG/MSBNK-BAFG-CSL2311091892.txt index fd81e8d23e2..2b014f14e8f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091892.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091892.txt @@ -15,6 +15,7 @@ CH$SMILES: c1cc(ccc1O)Oc2ccc(cc2)Cl CH$IUPAC: InChI=1S/C12H9ClO2/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-8,14H CH$LINK: CAS 21567-18-0 CH$LINK: INCHIKEY XQMRZWSYBUCVAX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004155; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091893.txt b/BAFG/MSBNK-BAFG-CSL2311091893.txt index d188a4705e9..3376181ec33 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091893.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091893.txt @@ -15,6 +15,7 @@ CH$SMILES: c1cc(ccc1O)Oc2ccc(cc2)Cl CH$IUPAC: InChI=1S/C12H9ClO2/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-8,14H CH$LINK: CAS 21567-18-0 CH$LINK: INCHIKEY XQMRZWSYBUCVAX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004155; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091894.txt b/BAFG/MSBNK-BAFG-CSL2311091894.txt index ec235d80bb1..150aed31db5 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091894.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091894.txt @@ -15,6 +15,7 @@ CH$SMILES: c1cc(ccc1O)Oc2ccc(cc2)Cl CH$IUPAC: InChI=1S/C12H9ClO2/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-8,14H CH$LINK: CAS 21567-18-0 CH$LINK: INCHIKEY XQMRZWSYBUCVAX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004155; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091895.txt b/BAFG/MSBNK-BAFG-CSL2311091895.txt index 10f6f1b3e92..303f9474a47 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091895.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091895.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)Nc1ccc(O)c(O)c1 CH$IUPAC: InChI=1S/C8H9NO3/c1-5(10)9-6-2-3-7(11)8(12)4-6/h2-4,11-12H,1H3,(H,9,10) CH$LINK: CAS 37519-14-5 CH$LINK: INCHIKEY IPFBMHOMTSBTSU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091896.txt b/BAFG/MSBNK-BAFG-CSL2311091896.txt index b7d73c445e5..08f032c2600 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091896.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091896.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)Nc1ccc(O)c(O)c1 CH$IUPAC: InChI=1S/C8H9NO3/c1-5(10)9-6-2-3-7(11)8(12)4-6/h2-4,11-12H,1H3,(H,9,10) CH$LINK: CAS 37519-14-5 CH$LINK: INCHIKEY IPFBMHOMTSBTSU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091897.txt b/BAFG/MSBNK-BAFG-CSL2311091897.txt index 3f44ac60b24..8a2270cb456 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091897.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091897.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)Nc1ccc(O)c(O)c1 CH$IUPAC: InChI=1S/C8H9NO3/c1-5(10)9-6-2-3-7(11)8(12)4-6/h2-4,11-12H,1H3,(H,9,10) CH$LINK: CAS 37519-14-5 CH$LINK: INCHIKEY IPFBMHOMTSBTSU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091898.txt b/BAFG/MSBNK-BAFG-CSL2311091898.txt index cd4e3d191bb..f6919279ea1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091898.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091898.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)Nc1ccc(O)c(O)c1 CH$IUPAC: InChI=1S/C8H9NO3/c1-5(10)9-6-2-3-7(11)8(12)4-6/h2-4,11-12H,1H3,(H,9,10) CH$LINK: CAS 37519-14-5 CH$LINK: INCHIKEY IPFBMHOMTSBTSU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091899.txt b/BAFG/MSBNK-BAFG-CSL2311091899.txt index e6f390645b8..cb05d662f0a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091899.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091899.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)Nc1ccc(O)c(O)c1 CH$IUPAC: InChI=1S/C8H9NO3/c1-5(10)9-6-2-3-7(11)8(12)4-6/h2-4,11-12H,1H3,(H,9,10) CH$LINK: CAS 37519-14-5 CH$LINK: INCHIKEY IPFBMHOMTSBTSU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23110919.txt b/BAFG/MSBNK-BAFG-CSL23110919.txt index 117b476ea55..416d30d2c62 100644 --- a/BAFG/MSBNK-BAFG-CSL23110919.txt +++ b/BAFG/MSBNK-BAFG-CSL23110919.txt @@ -14,6 +14,7 @@ CH$SMILES: O=C(C[N+](C)(CC1=CC=CC=C1)C)NCCCCCCCCCCCCCCCC CH$IUPAC: InChI=1S/C27H48N2O/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-28-27(30)25-29(2,3)24-26-21-18-17-19-22-26/h17-19,21-22H,4-16,20,23-25H2,1-3H3/p+1 CH$LINK: CAS 194874-48-1 CH$LINK: INCHIKEY JPYMIDLPHIHRNY-UHFFFAOYSA-O +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109190.txt b/BAFG/MSBNK-BAFG-CSL231109190.txt index c549c3e3594..2490e92af5e 100644 --- a/BAFG/MSBNK-BAFG-CSL231109190.txt +++ b/BAFG/MSBNK-BAFG-CSL231109190.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC[N+](CCCC)(CCCC)CCCC CH$IUPAC: InChI=1S/C16H36N/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4/h5-16H2,1-4H3/q+1 CH$LINK: CAS 10549-76-5 CH$LINK: INCHIKEY DZLFLBLQUQXARW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091900.txt b/BAFG/MSBNK-BAFG-CSL2311091900.txt index a4bf960a98b..2939dde6814 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091900.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091900.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)Nc1ccc(O)c(O)c1 CH$IUPAC: InChI=1S/C8H9NO3/c1-5(10)9-6-2-3-7(11)8(12)4-6/h2-4,11-12H,1H3,(H,9,10) CH$LINK: CAS 37519-14-5 CH$LINK: INCHIKEY IPFBMHOMTSBTSU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091901.txt b/BAFG/MSBNK-BAFG-CSL2311091901.txt index 6a085ae7e78..e1dfadf6989 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091901.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091901.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)Nc1ccc(O)c(O)c1 CH$IUPAC: InChI=1S/C8H9NO3/c1-5(10)9-6-2-3-7(11)8(12)4-6/h2-4,11-12H,1H3,(H,9,10) CH$LINK: CAS 37519-14-5 CH$LINK: INCHIKEY IPFBMHOMTSBTSU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091902.txt b/BAFG/MSBNK-BAFG-CSL2311091902.txt index a7336a11911..3a5325e0c1e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091902.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091902.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)Nc1ccc(O)c(O)c1 CH$IUPAC: InChI=1S/C8H9NO3/c1-5(10)9-6-2-3-7(11)8(12)4-6/h2-4,11-12H,1H3,(H,9,10) CH$LINK: CAS 37519-14-5 CH$LINK: INCHIKEY IPFBMHOMTSBTSU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091903.txt b/BAFG/MSBNK-BAFG-CSL2311091903.txt index eec574c0a41..426257c3a80 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091903.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091903.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)Nc1ccc(O)c(O)c1 CH$IUPAC: InChI=1S/C8H9NO3/c1-5(10)9-6-2-3-7(11)8(12)4-6/h2-4,11-12H,1H3,(H,9,10) CH$LINK: CAS 37519-14-5 CH$LINK: INCHIKEY IPFBMHOMTSBTSU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091904.txt b/BAFG/MSBNK-BAFG-CSL2311091904.txt index 96aecdec6bb..2358c7bc6b7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091904.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091904.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)Nc1ccc(O)c(O)c1 CH$IUPAC: InChI=1S/C8H9NO3/c1-5(10)9-6-2-3-7(11)8(12)4-6/h2-4,11-12H,1H3,(H,9,10) CH$LINK: CAS 37519-14-5 CH$LINK: INCHIKEY IPFBMHOMTSBTSU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091905.txt b/BAFG/MSBNK-BAFG-CSL2311091905.txt index 635183ce2eb..7e865e5bf76 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091905.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091905.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)Nc1ccc(O)c(O)c1 CH$IUPAC: InChI=1S/C8H9NO3/c1-5(10)9-6-2-3-7(11)8(12)4-6/h2-4,11-12H,1H3,(H,9,10) CH$LINK: CAS 37519-14-5 CH$LINK: INCHIKEY IPFBMHOMTSBTSU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091906.txt b/BAFG/MSBNK-BAFG-CSL2311091906.txt index 703945cf49b..c8562603d22 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091906.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091906.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)Nc1ccc(O)c(O)c1 CH$IUPAC: InChI=1S/C8H9NO3/c1-5(10)9-6-2-3-7(11)8(12)4-6/h2-4,11-12H,1H3,(H,9,10) CH$LINK: CAS 37519-14-5 CH$LINK: INCHIKEY IPFBMHOMTSBTSU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091907.txt b/BAFG/MSBNK-BAFG-CSL2311091907.txt index 6b8f4552657..e4ff8e47803 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091907.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091907.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)Nc1ccc(O)c(O)c1 CH$IUPAC: InChI=1S/C8H9NO3/c1-5(10)9-6-2-3-7(11)8(12)4-6/h2-4,11-12H,1H3,(H,9,10) CH$LINK: CAS 37519-14-5 CH$LINK: INCHIKEY IPFBMHOMTSBTSU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091908.txt b/BAFG/MSBNK-BAFG-CSL2311091908.txt index e0d4adb38c7..ef39a6bb91b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091908.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091908.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)Nc1ccc(O)c(O)c1 CH$IUPAC: InChI=1S/C8H9NO3/c1-5(10)9-6-2-3-7(11)8(12)4-6/h2-4,11-12H,1H3,(H,9,10) CH$LINK: CAS 37519-14-5 CH$LINK: INCHIKEY IPFBMHOMTSBTSU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091909.txt b/BAFG/MSBNK-BAFG-CSL2311091909.txt index fb49d9cec83..11c1804a1d3 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091909.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091909.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)Nc1ccc(O)c(O)c1 CH$IUPAC: InChI=1S/C8H9NO3/c1-5(10)9-6-2-3-7(11)8(12)4-6/h2-4,11-12H,1H3,(H,9,10) CH$LINK: CAS 37519-14-5 CH$LINK: INCHIKEY IPFBMHOMTSBTSU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109191.txt b/BAFG/MSBNK-BAFG-CSL231109191.txt index 5a0e6a338e8..66d025e27c0 100644 --- a/BAFG/MSBNK-BAFG-CSL231109191.txt +++ b/BAFG/MSBNK-BAFG-CSL231109191.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC[N+](CCCC)(CCCC)CCCC CH$IUPAC: InChI=1S/C16H36N/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4/h5-16H2,1-4H3/q+1 CH$LINK: CAS 10549-76-5 CH$LINK: INCHIKEY DZLFLBLQUQXARW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091910.txt b/BAFG/MSBNK-BAFG-CSL2311091910.txt index 2e1a08b41c3..d973eac8b12 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091910.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091910.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)Nc1ccc(O)c(O)c1 CH$IUPAC: InChI=1S/C8H9NO3/c1-5(10)9-6-2-3-7(11)8(12)4-6/h2-4,11-12H,1H3,(H,9,10) CH$LINK: CAS 37519-14-5 CH$LINK: INCHIKEY IPFBMHOMTSBTSU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091911.txt b/BAFG/MSBNK-BAFG-CSL2311091911.txt index 0e91282a639..e8401ae70f5 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091911.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091911.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)Nc1cc(N)cc(c1)C(O)=O CH$IUPAC: InChI=1S/C9H10N2O3/c1-5(12)11-8-3-6(9(13)14)2-7(10)4-8/h2-4H,10H2,1H3,(H,11,12)(H,13,14) CH$LINK: CAS 15089-84-6 CH$LINK: INCHIKEY SETVYNZSWPLKAO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091912.txt b/BAFG/MSBNK-BAFG-CSL2311091912.txt index 1b0c8e02fdc..ce824b1a1bd 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091912.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091912.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)Nc1cc(N)cc(c1)C(O)=O CH$IUPAC: InChI=1S/C9H10N2O3/c1-5(12)11-8-3-6(9(13)14)2-7(10)4-8/h2-4H,10H2,1H3,(H,11,12)(H,13,14) CH$LINK: CAS 15089-84-6 CH$LINK: INCHIKEY SETVYNZSWPLKAO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091913.txt b/BAFG/MSBNK-BAFG-CSL2311091913.txt index db1aafd4671..cfd24b6b787 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091913.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091913.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)Nc1cc(N)cc(c1)C(O)=O CH$IUPAC: InChI=1S/C9H10N2O3/c1-5(12)11-8-3-6(9(13)14)2-7(10)4-8/h2-4H,10H2,1H3,(H,11,12)(H,13,14) CH$LINK: CAS 15089-84-6 CH$LINK: INCHIKEY SETVYNZSWPLKAO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091914.txt b/BAFG/MSBNK-BAFG-CSL2311091914.txt index 0b2a52574e7..a73a7baa2d8 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091914.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091914.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)Nc1cc(N)cc(c1)C(O)=O CH$IUPAC: InChI=1S/C9H10N2O3/c1-5(12)11-8-3-6(9(13)14)2-7(10)4-8/h2-4H,10H2,1H3,(H,11,12)(H,13,14) CH$LINK: CAS 15089-84-6 CH$LINK: INCHIKEY SETVYNZSWPLKAO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091915.txt b/BAFG/MSBNK-BAFG-CSL2311091915.txt index ea57476a9cd..5f4266b89dd 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091915.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091915.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)Nc1cc(N)cc(c1)C(O)=O CH$IUPAC: InChI=1S/C9H10N2O3/c1-5(12)11-8-3-6(9(13)14)2-7(10)4-8/h2-4H,10H2,1H3,(H,11,12)(H,13,14) CH$LINK: CAS 15089-84-6 CH$LINK: INCHIKEY SETVYNZSWPLKAO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091916.txt b/BAFG/MSBNK-BAFG-CSL2311091916.txt index 556ad08f518..73f4009b795 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091916.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091916.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)Nc1cc(N)cc(c1)C(O)=O CH$IUPAC: InChI=1S/C9H10N2O3/c1-5(12)11-8-3-6(9(13)14)2-7(10)4-8/h2-4H,10H2,1H3,(H,11,12)(H,13,14) CH$LINK: CAS 15089-84-6 CH$LINK: INCHIKEY SETVYNZSWPLKAO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091917.txt b/BAFG/MSBNK-BAFG-CSL2311091917.txt index fb88cd2c21f..d802a15fb6f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091917.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091917.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)Nc1cc(N)cc(c1)C(O)=O CH$IUPAC: InChI=1S/C9H10N2O3/c1-5(12)11-8-3-6(9(13)14)2-7(10)4-8/h2-4H,10H2,1H3,(H,11,12)(H,13,14) CH$LINK: CAS 15089-84-6 CH$LINK: INCHIKEY SETVYNZSWPLKAO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091918.txt b/BAFG/MSBNK-BAFG-CSL2311091918.txt index a89cd72f3b7..b7aaee0c7e7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091918.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091918.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)Nc1cc(N)cc(c1)C(O)=O CH$IUPAC: InChI=1S/C9H10N2O3/c1-5(12)11-8-3-6(9(13)14)2-7(10)4-8/h2-4H,10H2,1H3,(H,11,12)(H,13,14) CH$LINK: CAS 15089-84-6 CH$LINK: INCHIKEY SETVYNZSWPLKAO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091919.txt b/BAFG/MSBNK-BAFG-CSL2311091919.txt index f807fb63f13..568f390829a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091919.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091919.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)Nc1cc(N)cc(c1)C(O)=O CH$IUPAC: InChI=1S/C9H10N2O3/c1-5(12)11-8-3-6(9(13)14)2-7(10)4-8/h2-4H,10H2,1H3,(H,11,12)(H,13,14) CH$LINK: CAS 15089-84-6 CH$LINK: INCHIKEY SETVYNZSWPLKAO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109192.txt b/BAFG/MSBNK-BAFG-CSL231109192.txt index 48f72e26c71..e51a9f2c905 100644 --- a/BAFG/MSBNK-BAFG-CSL231109192.txt +++ b/BAFG/MSBNK-BAFG-CSL231109192.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC[N+](CCCC)(CCCC)CCCC CH$IUPAC: InChI=1S/C16H36N/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4/h5-16H2,1-4H3/q+1 CH$LINK: CAS 10549-76-5 CH$LINK: INCHIKEY DZLFLBLQUQXARW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091920.txt b/BAFG/MSBNK-BAFG-CSL2311091920.txt index 743a30ccb5d..a1d839bfefd 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091920.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091920.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)Nc1cc(N)cc(c1)C(O)=O CH$IUPAC: InChI=1S/C9H10N2O3/c1-5(12)11-8-3-6(9(13)14)2-7(10)4-8/h2-4H,10H2,1H3,(H,11,12)(H,13,14) CH$LINK: CAS 15089-84-6 CH$LINK: INCHIKEY SETVYNZSWPLKAO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091921.txt b/BAFG/MSBNK-BAFG-CSL2311091921.txt index 1c726b375fc..605b31251cb 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091921.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091921.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)Nc1cc(N)cc(c1)C(O)=O CH$IUPAC: InChI=1S/C9H10N2O3/c1-5(12)11-8-3-6(9(13)14)2-7(10)4-8/h2-4H,10H2,1H3,(H,11,12)(H,13,14) CH$LINK: CAS 15089-84-6 CH$LINK: INCHIKEY SETVYNZSWPLKAO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091922.txt b/BAFG/MSBNK-BAFG-CSL2311091922.txt index 7f6724e5678..3e547640d0e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091922.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091922.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)Nc1cc(N)cc(c1)C(O)=O CH$IUPAC: InChI=1S/C9H10N2O3/c1-5(12)11-8-3-6(9(13)14)2-7(10)4-8/h2-4H,10H2,1H3,(H,11,12)(H,13,14) CH$LINK: CAS 15089-84-6 CH$LINK: INCHIKEY SETVYNZSWPLKAO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091923.txt b/BAFG/MSBNK-BAFG-CSL2311091923.txt index a491a75d45a..0628334c5fa 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091923.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091923.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)Nc1cc(N)cc(c1)C(O)=O CH$IUPAC: InChI=1S/C9H10N2O3/c1-5(12)11-8-3-6(9(13)14)2-7(10)4-8/h2-4H,10H2,1H3,(H,11,12)(H,13,14) CH$LINK: CAS 15089-84-6 CH$LINK: INCHIKEY SETVYNZSWPLKAO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091924.txt b/BAFG/MSBNK-BAFG-CSL2311091924.txt index 69307ff99f0..4ab78490984 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091924.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091924.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)Nc1cc(N)cc(c1)C(O)=O CH$IUPAC: InChI=1S/C9H10N2O3/c1-5(12)11-8-3-6(9(13)14)2-7(10)4-8/h2-4H,10H2,1H3,(H,11,12)(H,13,14) CH$LINK: CAS 15089-84-6 CH$LINK: INCHIKEY SETVYNZSWPLKAO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091925.txt b/BAFG/MSBNK-BAFG-CSL2311091925.txt index c360df05b61..88a59560646 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091925.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091925.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)Nc1cc(N)cc(c1)C(O)=O CH$IUPAC: InChI=1S/C9H10N2O3/c1-5(12)11-8-3-6(9(13)14)2-7(10)4-8/h2-4H,10H2,1H3,(H,11,12)(H,13,14) CH$LINK: CAS 15089-84-6 CH$LINK: INCHIKEY SETVYNZSWPLKAO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091926.txt b/BAFG/MSBNK-BAFG-CSL2311091926.txt index 53ccf8cff11..65bcda97bfc 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091926.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091926.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)Nc1cc(N)cc(c1)C(O)=O CH$IUPAC: InChI=1S/C9H10N2O3/c1-5(12)11-8-3-6(9(13)14)2-7(10)4-8/h2-4H,10H2,1H3,(H,11,12)(H,13,14) CH$LINK: CAS 15089-84-6 CH$LINK: INCHIKEY SETVYNZSWPLKAO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091927.txt b/BAFG/MSBNK-BAFG-CSL2311091927.txt index ad09d817c7d..6a66c75074b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091927.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091927.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN1CCCC1CNC(=O)c2cc(ccc2OC)[S](N)(=O)=O CH$IUPAC: InChI=1S/C15H23N3O4S/c1-3-18-8-4-5-11(18)10-17-15(19)13-9-12(23(16,20)21)6-7-14(13)22-2/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,17,19)(H2,16,20,21) CH$LINK: CAS 15676-16-1 CH$LINK: INCHIKEY BGRJTUBHPOOWDU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091928.txt b/BAFG/MSBNK-BAFG-CSL2311091928.txt index 07f44ef67eb..c3ccbd1252b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091928.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091928.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN1CCCC1CNC(=O)c2cc(ccc2OC)[S](N)(=O)=O CH$IUPAC: InChI=1S/C15H23N3O4S/c1-3-18-8-4-5-11(18)10-17-15(19)13-9-12(23(16,20)21)6-7-14(13)22-2/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,17,19)(H2,16,20,21) CH$LINK: CAS 15676-16-1 CH$LINK: INCHIKEY BGRJTUBHPOOWDU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091929.txt b/BAFG/MSBNK-BAFG-CSL2311091929.txt index 9e48d917837..1db7c456cbe 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091929.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091929.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN1CCCC1CNC(=O)c2cc(ccc2OC)[S](N)(=O)=O CH$IUPAC: InChI=1S/C15H23N3O4S/c1-3-18-8-4-5-11(18)10-17-15(19)13-9-12(23(16,20)21)6-7-14(13)22-2/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,17,19)(H2,16,20,21) CH$LINK: CAS 15676-16-1 CH$LINK: INCHIKEY BGRJTUBHPOOWDU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109193.txt b/BAFG/MSBNK-BAFG-CSL231109193.txt index f4baeddd99c..1e6f6d49013 100644 --- a/BAFG/MSBNK-BAFG-CSL231109193.txt +++ b/BAFG/MSBNK-BAFG-CSL231109193.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC[N+](CCCC)(CCCC)CCCC CH$IUPAC: InChI=1S/C16H36N/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4/h5-16H2,1-4H3/q+1 CH$LINK: CAS 10549-76-5 CH$LINK: INCHIKEY DZLFLBLQUQXARW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091930.txt b/BAFG/MSBNK-BAFG-CSL2311091930.txt index 18ba954a1f1..77b0a10a031 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091930.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091930.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN1CCCC1CNC(=O)c2cc(ccc2OC)[S](N)(=O)=O CH$IUPAC: InChI=1S/C15H23N3O4S/c1-3-18-8-4-5-11(18)10-17-15(19)13-9-12(23(16,20)21)6-7-14(13)22-2/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,17,19)(H2,16,20,21) CH$LINK: CAS 15676-16-1 CH$LINK: INCHIKEY BGRJTUBHPOOWDU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091931.txt b/BAFG/MSBNK-BAFG-CSL2311091931.txt index e4f439f9aac..64e85143596 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091931.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091931.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN1CCCC1CNC(=O)c2cc(ccc2OC)[S](N)(=O)=O CH$IUPAC: InChI=1S/C15H23N3O4S/c1-3-18-8-4-5-11(18)10-17-15(19)13-9-12(23(16,20)21)6-7-14(13)22-2/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,17,19)(H2,16,20,21) CH$LINK: CAS 15676-16-1 CH$LINK: INCHIKEY BGRJTUBHPOOWDU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091932.txt b/BAFG/MSBNK-BAFG-CSL2311091932.txt index 48034fa1ef1..3f8dbb95cd7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091932.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091932.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN1CCCC1CNC(=O)c2cc(ccc2OC)[S](N)(=O)=O CH$IUPAC: InChI=1S/C15H23N3O4S/c1-3-18-8-4-5-11(18)10-17-15(19)13-9-12(23(16,20)21)6-7-14(13)22-2/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,17,19)(H2,16,20,21) CH$LINK: CAS 15676-16-1 CH$LINK: INCHIKEY BGRJTUBHPOOWDU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091933.txt b/BAFG/MSBNK-BAFG-CSL2311091933.txt index d53271411be..81fe1dc363a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091933.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091933.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN1CCCC1CNC(=O)c2cc(ccc2OC)[S](N)(=O)=O CH$IUPAC: InChI=1S/C15H23N3O4S/c1-3-18-8-4-5-11(18)10-17-15(19)13-9-12(23(16,20)21)6-7-14(13)22-2/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,17,19)(H2,16,20,21) CH$LINK: CAS 15676-16-1 CH$LINK: INCHIKEY BGRJTUBHPOOWDU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091934.txt b/BAFG/MSBNK-BAFG-CSL2311091934.txt index c5cca1a3354..ce3803b5dec 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091934.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091934.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN1CCCC1CNC(=O)c2cc(ccc2OC)[S](N)(=O)=O CH$IUPAC: InChI=1S/C15H23N3O4S/c1-3-18-8-4-5-11(18)10-17-15(19)13-9-12(23(16,20)21)6-7-14(13)22-2/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,17,19)(H2,16,20,21) CH$LINK: CAS 15676-16-1 CH$LINK: INCHIKEY BGRJTUBHPOOWDU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091935.txt b/BAFG/MSBNK-BAFG-CSL2311091935.txt index 6cd9e3772a9..d6df3f89f77 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091935.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091935.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN1CCCC1CNC(=O)c2cc(ccc2OC)[S](N)(=O)=O CH$IUPAC: InChI=1S/C15H23N3O4S/c1-3-18-8-4-5-11(18)10-17-15(19)13-9-12(23(16,20)21)6-7-14(13)22-2/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,17,19)(H2,16,20,21) CH$LINK: CAS 15676-16-1 CH$LINK: INCHIKEY BGRJTUBHPOOWDU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091936.txt b/BAFG/MSBNK-BAFG-CSL2311091936.txt index 3e406f8ea26..d3559e04901 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091936.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091936.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN1CCCC1CNC(=O)c2cc(ccc2OC)[S](N)(=O)=O CH$IUPAC: InChI=1S/C15H23N3O4S/c1-3-18-8-4-5-11(18)10-17-15(19)13-9-12(23(16,20)21)6-7-14(13)22-2/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,17,19)(H2,16,20,21) CH$LINK: CAS 15676-16-1 CH$LINK: INCHIKEY BGRJTUBHPOOWDU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091937.txt b/BAFG/MSBNK-BAFG-CSL2311091937.txt index 9bb45e7e216..b08fb517325 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091937.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091937.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN1CCCC1CNC(=O)c2cc(ccc2OC)[S](N)(=O)=O CH$IUPAC: InChI=1S/C15H23N3O4S/c1-3-18-8-4-5-11(18)10-17-15(19)13-9-12(23(16,20)21)6-7-14(13)22-2/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,17,19)(H2,16,20,21) CH$LINK: CAS 15676-16-1 CH$LINK: INCHIKEY BGRJTUBHPOOWDU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091938.txt b/BAFG/MSBNK-BAFG-CSL2311091938.txt index 2e00ed94be4..0871b44be92 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091938.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091938.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN1CCCC1CNC(=O)c2cc(ccc2OC)[S](N)(=O)=O CH$IUPAC: InChI=1S/C15H23N3O4S/c1-3-18-8-4-5-11(18)10-17-15(19)13-9-12(23(16,20)21)6-7-14(13)22-2/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,17,19)(H2,16,20,21) CH$LINK: CAS 15676-16-1 CH$LINK: INCHIKEY BGRJTUBHPOOWDU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091939.txt b/BAFG/MSBNK-BAFG-CSL2311091939.txt index 3948f3ad14e..bdb57baae76 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091939.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091939.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN1CCCC1CNC(=O)c2cc(ccc2OC)[S](N)(=O)=O CH$IUPAC: InChI=1S/C15H23N3O4S/c1-3-18-8-4-5-11(18)10-17-15(19)13-9-12(23(16,20)21)6-7-14(13)22-2/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,17,19)(H2,16,20,21) CH$LINK: CAS 15676-16-1 CH$LINK: INCHIKEY BGRJTUBHPOOWDU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109194.txt b/BAFG/MSBNK-BAFG-CSL231109194.txt index 5e9682bc5cf..2f14b2f4f34 100644 --- a/BAFG/MSBNK-BAFG-CSL231109194.txt +++ b/BAFG/MSBNK-BAFG-CSL231109194.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC[N+](CCCC)(CCCC)CCCC CH$IUPAC: InChI=1S/C16H36N/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4/h5-16H2,1-4H3/q+1 CH$LINK: CAS 10549-76-5 CH$LINK: INCHIKEY DZLFLBLQUQXARW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091940.txt b/BAFG/MSBNK-BAFG-CSL2311091940.txt index 0c321a6b38a..d84ec413355 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091940.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091940.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN1CCCC1CNC(=O)c2cc(ccc2OC)[S](N)(=O)=O CH$IUPAC: InChI=1S/C15H23N3O4S/c1-3-18-8-4-5-11(18)10-17-15(19)13-9-12(23(16,20)21)6-7-14(13)22-2/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,17,19)(H2,16,20,21) CH$LINK: CAS 15676-16-1 CH$LINK: INCHIKEY BGRJTUBHPOOWDU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091941.txt b/BAFG/MSBNK-BAFG-CSL2311091941.txt index 7a73d46fbbe..7b30a5b3156 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091941.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091941.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN1CCCC1CNC(=O)c2cc(ccc2OC)[S](N)(=O)=O CH$IUPAC: InChI=1S/C15H23N3O4S/c1-3-18-8-4-5-11(18)10-17-15(19)13-9-12(23(16,20)21)6-7-14(13)22-2/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,17,19)(H2,16,20,21) CH$LINK: CAS 15676-16-1 CH$LINK: INCHIKEY BGRJTUBHPOOWDU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091942.txt b/BAFG/MSBNK-BAFG-CSL2311091942.txt index b825e161b9a..ef0105ab770 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091942.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091942.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN1CCCC1CNC(=O)c2cc(ccc2OC)[S](N)(=O)=O CH$IUPAC: InChI=1S/C15H23N3O4S/c1-3-18-8-4-5-11(18)10-17-15(19)13-9-12(23(16,20)21)6-7-14(13)22-2/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,17,19)(H2,16,20,21) CH$LINK: CAS 15676-16-1 CH$LINK: INCHIKEY BGRJTUBHPOOWDU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091943.txt b/BAFG/MSBNK-BAFG-CSL2311091943.txt index 5eefc9067ab..21288bf52e2 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091943.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091943.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@H](O)C(=O)Nc1c(I)c(C(=O)NC(CO)CO)c(I)c(C(=O)NC(CO)CO)c1I CH$IUPAC: InChI=1S/C17H22I3N3O8/c1-6(28)15(29)23-14-12(19)9(16(30)21-7(2-24)3-25)11(18)10(13(14)20)17(31)22-8(4-26)5-27/h6-8,24-28H,2-5H2,1H3,(H,21,30)(H,22,31)(H,23,29)/t6-/m0/s1 CH$LINK: CAS 60166-93-0 CH$LINK: INCHIKEY XQZXYNRDCRIARQ-LURJTMIESA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091944.txt b/BAFG/MSBNK-BAFG-CSL2311091944.txt index b6a9d42d5c6..f432584e36c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091944.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091944.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@H](O)C(=O)Nc1c(I)c(C(=O)NC(CO)CO)c(I)c(C(=O)NC(CO)CO)c1I CH$IUPAC: InChI=1S/C17H22I3N3O8/c1-6(28)15(29)23-14-12(19)9(16(30)21-7(2-24)3-25)11(18)10(13(14)20)17(31)22-8(4-26)5-27/h6-8,24-28H,2-5H2,1H3,(H,21,30)(H,22,31)(H,23,29)/t6-/m0/s1 CH$LINK: CAS 60166-93-0 CH$LINK: INCHIKEY XQZXYNRDCRIARQ-LURJTMIESA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091945.txt b/BAFG/MSBNK-BAFG-CSL2311091945.txt index 28f4202923c..797a806fe16 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091945.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091945.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@H](O)C(=O)Nc1c(I)c(C(=O)NC(CO)CO)c(I)c(C(=O)NC(CO)CO)c1I CH$IUPAC: InChI=1S/C17H22I3N3O8/c1-6(28)15(29)23-14-12(19)9(16(30)21-7(2-24)3-25)11(18)10(13(14)20)17(31)22-8(4-26)5-27/h6-8,24-28H,2-5H2,1H3,(H,21,30)(H,22,31)(H,23,29)/t6-/m0/s1 CH$LINK: CAS 60166-93-0 CH$LINK: INCHIKEY XQZXYNRDCRIARQ-LURJTMIESA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091946.txt b/BAFG/MSBNK-BAFG-CSL2311091946.txt index 6c1dedc93e0..640cbd3c9be 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091946.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091946.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@H](O)C(=O)Nc1c(I)c(C(=O)NC(CO)CO)c(I)c(C(=O)NC(CO)CO)c1I CH$IUPAC: InChI=1S/C17H22I3N3O8/c1-6(28)15(29)23-14-12(19)9(16(30)21-7(2-24)3-25)11(18)10(13(14)20)17(31)22-8(4-26)5-27/h6-8,24-28H,2-5H2,1H3,(H,21,30)(H,22,31)(H,23,29)/t6-/m0/s1 CH$LINK: CAS 60166-93-0 CH$LINK: INCHIKEY XQZXYNRDCRIARQ-LURJTMIESA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091947.txt b/BAFG/MSBNK-BAFG-CSL2311091947.txt index f9b5863837b..3fe997cc6d8 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091947.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091947.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@H](O)C(=O)Nc1c(I)c(C(=O)NC(CO)CO)c(I)c(C(=O)NC(CO)CO)c1I CH$IUPAC: InChI=1S/C17H22I3N3O8/c1-6(28)15(29)23-14-12(19)9(16(30)21-7(2-24)3-25)11(18)10(13(14)20)17(31)22-8(4-26)5-27/h6-8,24-28H,2-5H2,1H3,(H,21,30)(H,22,31)(H,23,29)/t6-/m0/s1 CH$LINK: CAS 60166-93-0 CH$LINK: INCHIKEY XQZXYNRDCRIARQ-LURJTMIESA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091948.txt b/BAFG/MSBNK-BAFG-CSL2311091948.txt index 63ebc39db1e..dd0aec6c119 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091948.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091948.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@H](O)C(=O)Nc1c(I)c(C(=O)NC(CO)CO)c(I)c(C(=O)NC(CO)CO)c1I CH$IUPAC: InChI=1S/C17H22I3N3O8/c1-6(28)15(29)23-14-12(19)9(16(30)21-7(2-24)3-25)11(18)10(13(14)20)17(31)22-8(4-26)5-27/h6-8,24-28H,2-5H2,1H3,(H,21,30)(H,22,31)(H,23,29)/t6-/m0/s1 CH$LINK: CAS 60166-93-0 CH$LINK: INCHIKEY XQZXYNRDCRIARQ-LURJTMIESA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091949.txt b/BAFG/MSBNK-BAFG-CSL2311091949.txt index 0e5c814169f..d7572df6c7e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091949.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091949.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@H](O)C(=O)Nc1c(I)c(C(=O)NC(CO)CO)c(I)c(C(=O)NC(CO)CO)c1I CH$IUPAC: InChI=1S/C17H22I3N3O8/c1-6(28)15(29)23-14-12(19)9(16(30)21-7(2-24)3-25)11(18)10(13(14)20)17(31)22-8(4-26)5-27/h6-8,24-28H,2-5H2,1H3,(H,21,30)(H,22,31)(H,23,29)/t6-/m0/s1 CH$LINK: CAS 60166-93-0 CH$LINK: INCHIKEY XQZXYNRDCRIARQ-LURJTMIESA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109195.txt b/BAFG/MSBNK-BAFG-CSL231109195.txt index cd384222012..ccdb44ce097 100644 --- a/BAFG/MSBNK-BAFG-CSL231109195.txt +++ b/BAFG/MSBNK-BAFG-CSL231109195.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC[N+](CCCC)(CCCC)CCCC CH$IUPAC: InChI=1S/C16H36N/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4/h5-16H2,1-4H3/q+1 CH$LINK: CAS 10549-76-5 CH$LINK: INCHIKEY DZLFLBLQUQXARW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091950.txt b/BAFG/MSBNK-BAFG-CSL2311091950.txt index 08500757ffa..939b45ff666 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091950.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091950.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@H](O)C(=O)Nc1c(I)c(C(=O)NC(CO)CO)c(I)c(C(=O)NC(CO)CO)c1I CH$IUPAC: InChI=1S/C17H22I3N3O8/c1-6(28)15(29)23-14-12(19)9(16(30)21-7(2-24)3-25)11(18)10(13(14)20)17(31)22-8(4-26)5-27/h6-8,24-28H,2-5H2,1H3,(H,21,30)(H,22,31)(H,23,29)/t6-/m0/s1 CH$LINK: CAS 60166-93-0 CH$LINK: INCHIKEY XQZXYNRDCRIARQ-LURJTMIESA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091951.txt b/BAFG/MSBNK-BAFG-CSL2311091951.txt index 9036037d5d7..dda469adbfa 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091951.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091951.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@H](O)C(=O)Nc1c(I)c(C(=O)NC(CO)CO)c(I)c(C(=O)NC(CO)CO)c1I CH$IUPAC: InChI=1S/C17H22I3N3O8/c1-6(28)15(29)23-14-12(19)9(16(30)21-7(2-24)3-25)11(18)10(13(14)20)17(31)22-8(4-26)5-27/h6-8,24-28H,2-5H2,1H3,(H,21,30)(H,22,31)(H,23,29)/t6-/m0/s1 CH$LINK: CAS 60166-93-0 CH$LINK: INCHIKEY XQZXYNRDCRIARQ-LURJTMIESA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091952.txt b/BAFG/MSBNK-BAFG-CSL2311091952.txt index d7e340fb4f6..76cbc9b3c31 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091952.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091952.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@H](O)C(=O)Nc1c(I)c(C(=O)NC(CO)CO)c(I)c(C(=O)NC(CO)CO)c1I CH$IUPAC: InChI=1S/C17H22I3N3O8/c1-6(28)15(29)23-14-12(19)9(16(30)21-7(2-24)3-25)11(18)10(13(14)20)17(31)22-8(4-26)5-27/h6-8,24-28H,2-5H2,1H3,(H,21,30)(H,22,31)(H,23,29)/t6-/m0/s1 CH$LINK: CAS 60166-93-0 CH$LINK: INCHIKEY XQZXYNRDCRIARQ-LURJTMIESA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091953.txt b/BAFG/MSBNK-BAFG-CSL2311091953.txt index dfd9d976b9f..c904368849a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091953.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091953.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@H](O)C(=O)Nc1c(I)c(C(=O)NC(CO)CO)c(I)c(C(=O)NC(CO)CO)c1I CH$IUPAC: InChI=1S/C17H22I3N3O8/c1-6(28)15(29)23-14-12(19)9(16(30)21-7(2-24)3-25)11(18)10(13(14)20)17(31)22-8(4-26)5-27/h6-8,24-28H,2-5H2,1H3,(H,21,30)(H,22,31)(H,23,29)/t6-/m0/s1 CH$LINK: CAS 60166-93-0 CH$LINK: INCHIKEY XQZXYNRDCRIARQ-LURJTMIESA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091954.txt b/BAFG/MSBNK-BAFG-CSL2311091954.txt index fa972906b6d..181f1fd0f98 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091954.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091954.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@H](O)C(=O)Nc1c(I)c(C(=O)NC(CO)CO)c(I)c(C(=O)NC(CO)CO)c1I CH$IUPAC: InChI=1S/C17H22I3N3O8/c1-6(28)15(29)23-14-12(19)9(16(30)21-7(2-24)3-25)11(18)10(13(14)20)17(31)22-8(4-26)5-27/h6-8,24-28H,2-5H2,1H3,(H,21,30)(H,22,31)(H,23,29)/t6-/m0/s1 CH$LINK: CAS 60166-93-0 CH$LINK: INCHIKEY XQZXYNRDCRIARQ-LURJTMIESA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091955.txt b/BAFG/MSBNK-BAFG-CSL2311091955.txt index 33477a7ff1c..22bfe5b33a4 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091955.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091955.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@H](O)C(=O)Nc1c(I)c(C(=O)NC(CO)CO)c(I)c(C(=O)NC(CO)CO)c1I CH$IUPAC: InChI=1S/C17H22I3N3O8/c1-6(28)15(29)23-14-12(19)9(16(30)21-7(2-24)3-25)11(18)10(13(14)20)17(31)22-8(4-26)5-27/h6-8,24-28H,2-5H2,1H3,(H,21,30)(H,22,31)(H,23,29)/t6-/m0/s1 CH$LINK: CAS 60166-93-0 CH$LINK: INCHIKEY XQZXYNRDCRIARQ-LURJTMIESA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091956.txt b/BAFG/MSBNK-BAFG-CSL2311091956.txt index 47f5a94f816..0d933c20eda 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091956.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091956.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@H](O)C(=O)Nc1c(I)c(C(=O)NC(CO)CO)c(I)c(C(=O)NC(CO)CO)c1I CH$IUPAC: InChI=1S/C17H22I3N3O8/c1-6(28)15(29)23-14-12(19)9(16(30)21-7(2-24)3-25)11(18)10(13(14)20)17(31)22-8(4-26)5-27/h6-8,24-28H,2-5H2,1H3,(H,21,30)(H,22,31)(H,23,29)/t6-/m0/s1 CH$LINK: CAS 60166-93-0 CH$LINK: INCHIKEY XQZXYNRDCRIARQ-LURJTMIESA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091957.txt b/BAFG/MSBNK-BAFG-CSL2311091957.txt index 5bc0066712c..753f52f3d8f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091957.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091957.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@H](O)C(=O)Nc1c(I)c(C(=O)NC(CO)CO)c(I)c(C(=O)NC(CO)CO)c1I CH$IUPAC: InChI=1S/C17H22I3N3O8/c1-6(28)15(29)23-14-12(19)9(16(30)21-7(2-24)3-25)11(18)10(13(14)20)17(31)22-8(4-26)5-27/h6-8,24-28H,2-5H2,1H3,(H,21,30)(H,22,31)(H,23,29)/t6-/m0/s1 CH$LINK: CAS 60166-93-0 CH$LINK: INCHIKEY XQZXYNRDCRIARQ-LURJTMIESA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091958.txt b/BAFG/MSBNK-BAFG-CSL2311091958.txt index 3e1519901c8..64d12b460cb 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091958.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091958.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@H](O)C(=O)Nc1c(I)c(C(=O)NC(CO)CO)c(I)c(C(=O)NC(CO)CO)c1I CH$IUPAC: InChI=1S/C17H22I3N3O8/c1-6(28)15(29)23-14-12(19)9(16(30)21-7(2-24)3-25)11(18)10(13(14)20)17(31)22-8(4-26)5-27/h6-8,24-28H,2-5H2,1H3,(H,21,30)(H,22,31)(H,23,29)/t6-/m0/s1 CH$LINK: CAS 60166-93-0 CH$LINK: INCHIKEY XQZXYNRDCRIARQ-LURJTMIESA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091959.txt b/BAFG/MSBNK-BAFG-CSL2311091959.txt index b4120b63579..16cd47ceb1f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091959.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091959.txt @@ -15,6 +15,7 @@ CH$SMILES: OC(=O)c1ccc(Cl)cc1O CH$IUPAC: InChI=1S/C7H5ClO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,(H,10,11) CH$LINK: CAS 5106-98-9 CH$LINK: INCHIKEY LWXFCZXRFBUOOR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109196.txt b/BAFG/MSBNK-BAFG-CSL231109196.txt index 53e81df4261..fb177913e4c 100644 --- a/BAFG/MSBNK-BAFG-CSL231109196.txt +++ b/BAFG/MSBNK-BAFG-CSL231109196.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC[N+](CCCC)(CCCC)CCCC CH$IUPAC: InChI=1S/C16H36N/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4/h5-16H2,1-4H3/q+1 CH$LINK: CAS 10549-76-5 CH$LINK: INCHIKEY DZLFLBLQUQXARW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091960.txt b/BAFG/MSBNK-BAFG-CSL2311091960.txt index c0942f2551c..55e71548bbe 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091960.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091960.txt @@ -15,6 +15,7 @@ CH$SMILES: OC(=O)c1ccc(Cl)cc1O CH$IUPAC: InChI=1S/C7H5ClO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,(H,10,11) CH$LINK: CAS 5106-98-9 CH$LINK: INCHIKEY LWXFCZXRFBUOOR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091961.txt b/BAFG/MSBNK-BAFG-CSL2311091961.txt index e4be2835919..f6c7ece25d1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091961.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091961.txt @@ -15,6 +15,7 @@ CH$SMILES: OC(=O)c1ccc(Cl)cc1O CH$IUPAC: InChI=1S/C7H5ClO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,(H,10,11) CH$LINK: CAS 5106-98-9 CH$LINK: INCHIKEY LWXFCZXRFBUOOR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091962.txt b/BAFG/MSBNK-BAFG-CSL2311091962.txt index af5840c28ab..5675c332984 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091962.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091962.txt @@ -15,6 +15,7 @@ CH$SMILES: OC(=O)c1ccc(Cl)cc1O CH$IUPAC: InChI=1S/C7H5ClO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,(H,10,11) CH$LINK: CAS 5106-98-9 CH$LINK: INCHIKEY LWXFCZXRFBUOOR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091963.txt b/BAFG/MSBNK-BAFG-CSL2311091963.txt index 3ad091e6ced..b15ad749ef0 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091963.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091963.txt @@ -15,6 +15,7 @@ CH$SMILES: OC(=O)c1ccc(Cl)cc1O CH$IUPAC: InChI=1S/C7H5ClO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,(H,10,11) CH$LINK: CAS 5106-98-9 CH$LINK: INCHIKEY LWXFCZXRFBUOOR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091964.txt b/BAFG/MSBNK-BAFG-CSL2311091964.txt index 641a163fbd4..ed7dc570f54 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091964.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091964.txt @@ -15,6 +15,7 @@ CH$SMILES: OC(=O)c1ccc(Cl)cc1O CH$IUPAC: InChI=1S/C7H5ClO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,(H,10,11) CH$LINK: CAS 5106-98-9 CH$LINK: INCHIKEY LWXFCZXRFBUOOR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091965.txt b/BAFG/MSBNK-BAFG-CSL2311091965.txt index c91ac2c2781..45f2fee9ee0 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091965.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091965.txt @@ -15,6 +15,7 @@ CH$SMILES: OC(=O)c1ccc(Cl)cc1O CH$IUPAC: InChI=1S/C7H5ClO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,(H,10,11) CH$LINK: CAS 5106-98-9 CH$LINK: INCHIKEY LWXFCZXRFBUOOR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091966.txt b/BAFG/MSBNK-BAFG-CSL2311091966.txt index dd607e899e7..9aebb29f636 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091966.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091966.txt @@ -15,6 +15,7 @@ CH$SMILES: OC(=O)c1ccc(Cl)cc1O CH$IUPAC: InChI=1S/C7H5ClO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,(H,10,11) CH$LINK: CAS 5106-98-9 CH$LINK: INCHIKEY LWXFCZXRFBUOOR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091967.txt b/BAFG/MSBNK-BAFG-CSL2311091967.txt index 79b9deb7e09..f1feefc2cbd 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091967.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091967.txt @@ -15,6 +15,7 @@ CH$SMILES: OC(=O)c1ccc(Cl)cc1O CH$IUPAC: InChI=1S/C7H5ClO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,(H,10,11) CH$LINK: CAS 5106-98-9 CH$LINK: INCHIKEY LWXFCZXRFBUOOR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091968.txt b/BAFG/MSBNK-BAFG-CSL2311091968.txt index c3cbf8a32e0..d90d5542d5f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091968.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091968.txt @@ -15,6 +15,7 @@ CH$SMILES: OC(=O)c1ccc(Cl)cc1O CH$IUPAC: InChI=1S/C7H5ClO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,(H,10,11) CH$LINK: CAS 5106-98-9 CH$LINK: INCHIKEY LWXFCZXRFBUOOR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091969.txt b/BAFG/MSBNK-BAFG-CSL2311091969.txt index c7eb62b84f5..7fbd88dba69 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091969.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091969.txt @@ -15,6 +15,7 @@ CH$SMILES: OC(=O)c1ccc(Cl)cc1O CH$IUPAC: InChI=1S/C7H5ClO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,(H,10,11) CH$LINK: CAS 5106-98-9 CH$LINK: INCHIKEY LWXFCZXRFBUOOR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109197.txt b/BAFG/MSBNK-BAFG-CSL231109197.txt index 355346a1ea0..8f2a02528a7 100644 --- a/BAFG/MSBNK-BAFG-CSL231109197.txt +++ b/BAFG/MSBNK-BAFG-CSL231109197.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC[N+](CCCC)(CCCC)CCCC CH$IUPAC: InChI=1S/C16H36N/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4/h5-16H2,1-4H3/q+1 CH$LINK: CAS 10549-76-5 CH$LINK: INCHIKEY DZLFLBLQUQXARW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091970.txt b/BAFG/MSBNK-BAFG-CSL2311091970.txt index 5c77415f96e..af12e16fc0a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091970.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091970.txt @@ -15,6 +15,7 @@ CH$SMILES: OC(=O)c1ccc(Cl)cc1O CH$IUPAC: InChI=1S/C7H5ClO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,(H,10,11) CH$LINK: CAS 5106-98-9 CH$LINK: INCHIKEY LWXFCZXRFBUOOR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091971.txt b/BAFG/MSBNK-BAFG-CSL2311091971.txt index 687ed9885da..ba6ef15674d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091971.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091971.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)NC1=CC=C(C=C1)O CH$IUPAC: InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10) CH$LINK: CAS 103-90-2 CH$LINK: INCHIKEY RZVAJINKPMORJF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004646; Organic compounds; Benzenoids; Phenols; 1-hydroxy-2-unsubstituted benzenoids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091972.txt b/BAFG/MSBNK-BAFG-CSL2311091972.txt index bf6a1b6f8d8..d50f52d3c9f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091972.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091972.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)NC1=CC=C(C=C1)O CH$IUPAC: InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10) CH$LINK: CAS 103-90-2 CH$LINK: INCHIKEY RZVAJINKPMORJF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004646; Organic compounds; Benzenoids; Phenols; 1-hydroxy-2-unsubstituted benzenoids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091973.txt b/BAFG/MSBNK-BAFG-CSL2311091973.txt index 5cb1be1d72e..697b4e23b1c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091973.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091973.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)NC1=CC=C(C=C1)O CH$IUPAC: InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10) CH$LINK: CAS 103-90-2 CH$LINK: INCHIKEY RZVAJINKPMORJF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004646; Organic compounds; Benzenoids; Phenols; 1-hydroxy-2-unsubstituted benzenoids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091974.txt b/BAFG/MSBNK-BAFG-CSL2311091974.txt index 8d60b02a454..81c48f57666 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091974.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091974.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)NC1=CC=C(C=C1)O CH$IUPAC: InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10) CH$LINK: CAS 103-90-2 CH$LINK: INCHIKEY RZVAJINKPMORJF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004646; Organic compounds; Benzenoids; Phenols; 1-hydroxy-2-unsubstituted benzenoids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091975.txt b/BAFG/MSBNK-BAFG-CSL2311091975.txt index 9e26abfbe87..9eb228960d6 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091975.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091975.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)NC1=CC=C(C=C1)O CH$IUPAC: InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10) CH$LINK: CAS 103-90-2 CH$LINK: INCHIKEY RZVAJINKPMORJF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004646; Organic compounds; Benzenoids; Phenols; 1-hydroxy-2-unsubstituted benzenoids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091976.txt b/BAFG/MSBNK-BAFG-CSL2311091976.txt index 0e42d2bbded..68d898296a2 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091976.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091976.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C([C@@H]1O[C@H](N2C=CC(N)=NC2=O)CS1)O CH$IUPAC: InChI=1S/C8H9N3O4S/c9-4-1-2-11(8(14)10-4)5-3-16-7(15-5)6(12)13/h1-2,5,7H,3H2,(H,12,13)(H2,9,10,14)/t5-,7+/m0/s1 CH$LINK: CAS 173829-09-9 CH$LINK: INCHIKEY PIIRVEZNDVLYQA-CAHLUQPWSA-N +CH$LINK: ChemOnt CHEMONTID:0003737; Organic compounds; Nucleosides, nucleotides, and analogues; Nucleoside and nucleotide analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091977.txt b/BAFG/MSBNK-BAFG-CSL2311091977.txt index 5d5d3529cc9..0c2ebe1033f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091977.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091977.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C([C@@H]1O[C@H](N2C=CC(N)=NC2=O)CS1)O CH$IUPAC: InChI=1S/C8H9N3O4S/c9-4-1-2-11(8(14)10-4)5-3-16-7(15-5)6(12)13/h1-2,5,7H,3H2,(H,12,13)(H2,9,10,14)/t5-,7+/m0/s1 CH$LINK: CAS 173829-09-9 CH$LINK: INCHIKEY PIIRVEZNDVLYQA-CAHLUQPWSA-N +CH$LINK: ChemOnt CHEMONTID:0003737; Organic compounds; Nucleosides, nucleotides, and analogues; Nucleoside and nucleotide analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091978.txt b/BAFG/MSBNK-BAFG-CSL2311091978.txt index 8b0d84d84cc..c2d982d1edf 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091978.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091978.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C([C@@H]1O[C@H](N2C=CC(N)=NC2=O)CS1)O CH$IUPAC: InChI=1S/C8H9N3O4S/c9-4-1-2-11(8(14)10-4)5-3-16-7(15-5)6(12)13/h1-2,5,7H,3H2,(H,12,13)(H2,9,10,14)/t5-,7+/m0/s1 CH$LINK: CAS 173829-09-9 CH$LINK: INCHIKEY PIIRVEZNDVLYQA-CAHLUQPWSA-N +CH$LINK: ChemOnt CHEMONTID:0003737; Organic compounds; Nucleosides, nucleotides, and analogues; Nucleoside and nucleotide analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091979.txt b/BAFG/MSBNK-BAFG-CSL2311091979.txt index b9f72c8c365..37dda157b82 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091979.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091979.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C([C@@H]1O[C@H](N2C=CC(N)=NC2=O)CS1)O CH$IUPAC: InChI=1S/C8H9N3O4S/c9-4-1-2-11(8(14)10-4)5-3-16-7(15-5)6(12)13/h1-2,5,7H,3H2,(H,12,13)(H2,9,10,14)/t5-,7+/m0/s1 CH$LINK: CAS 173829-09-9 CH$LINK: INCHIKEY PIIRVEZNDVLYQA-CAHLUQPWSA-N +CH$LINK: ChemOnt CHEMONTID:0003737; Organic compounds; Nucleosides, nucleotides, and analogues; Nucleoside and nucleotide analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109198.txt b/BAFG/MSBNK-BAFG-CSL231109198.txt index 360652af9a6..21bdd910cc0 100644 --- a/BAFG/MSBNK-BAFG-CSL231109198.txt +++ b/BAFG/MSBNK-BAFG-CSL231109198.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC[N+](CCCC)(CCCC)CCCC CH$IUPAC: InChI=1S/C16H36N/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4/h5-16H2,1-4H3/q+1 CH$LINK: CAS 10549-76-5 CH$LINK: INCHIKEY DZLFLBLQUQXARW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091980.txt b/BAFG/MSBNK-BAFG-CSL2311091980.txt index 90d0b8c348d..3c724eb96af 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091980.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091980.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C([C@@H]1O[C@H](N2C=CC(N)=NC2=O)CS1)O CH$IUPAC: InChI=1S/C8H9N3O4S/c9-4-1-2-11(8(14)10-4)5-3-16-7(15-5)6(12)13/h1-2,5,7H,3H2,(H,12,13)(H2,9,10,14)/t5-,7+/m0/s1 CH$LINK: CAS 173829-09-9 CH$LINK: INCHIKEY PIIRVEZNDVLYQA-CAHLUQPWSA-N +CH$LINK: ChemOnt CHEMONTID:0003737; Organic compounds; Nucleosides, nucleotides, and analogues; Nucleoside and nucleotide analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091981.txt b/BAFG/MSBNK-BAFG-CSL2311091981.txt index ba086181341..c0dfe7cde6d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091981.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091981.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C([C@@H]1O[C@H](N2C=CC(N)=NC2=O)CS1)O CH$IUPAC: InChI=1S/C8H9N3O4S/c9-4-1-2-11(8(14)10-4)5-3-16-7(15-5)6(12)13/h1-2,5,7H,3H2,(H,12,13)(H2,9,10,14)/t5-,7+/m0/s1 CH$LINK: CAS 173829-09-9 CH$LINK: INCHIKEY PIIRVEZNDVLYQA-CAHLUQPWSA-N +CH$LINK: ChemOnt CHEMONTID:0003737; Organic compounds; Nucleosides, nucleotides, and analogues; Nucleoside and nucleotide analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091982.txt b/BAFG/MSBNK-BAFG-CSL2311091982.txt index 6d4f6620c09..125b7530331 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091982.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091982.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C([C@@H]1O[C@H](N2C=CC(N)=NC2=O)CS1)O CH$IUPAC: InChI=1S/C8H9N3O4S/c9-4-1-2-11(8(14)10-4)5-3-16-7(15-5)6(12)13/h1-2,5,7H,3H2,(H,12,13)(H2,9,10,14)/t5-,7+/m0/s1 CH$LINK: CAS 173829-09-9 CH$LINK: INCHIKEY PIIRVEZNDVLYQA-CAHLUQPWSA-N +CH$LINK: ChemOnt CHEMONTID:0003737; Organic compounds; Nucleosides, nucleotides, and analogues; Nucleoside and nucleotide analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091983.txt b/BAFG/MSBNK-BAFG-CSL2311091983.txt index e400879646e..87414568a3b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091983.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091983.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C([C@@H]1O[C@H](N2C=CC(N)=NC2=O)CS1)O CH$IUPAC: InChI=1S/C8H9N3O4S/c9-4-1-2-11(8(14)10-4)5-3-16-7(15-5)6(12)13/h1-2,5,7H,3H2,(H,12,13)(H2,9,10,14)/t5-,7+/m0/s1 CH$LINK: CAS 173829-09-9 CH$LINK: INCHIKEY PIIRVEZNDVLYQA-CAHLUQPWSA-N +CH$LINK: ChemOnt CHEMONTID:0003737; Organic compounds; Nucleosides, nucleotides, and analogues; Nucleoside and nucleotide analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091984.txt b/BAFG/MSBNK-BAFG-CSL2311091984.txt index 543d04f67db..5420b0dadc0 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091984.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091984.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C([C@@H]1O[C@H](N2C=CC(N)=NC2=O)CS1)O CH$IUPAC: InChI=1S/C8H9N3O4S/c9-4-1-2-11(8(14)10-4)5-3-16-7(15-5)6(12)13/h1-2,5,7H,3H2,(H,12,13)(H2,9,10,14)/t5-,7+/m0/s1 CH$LINK: CAS 173829-09-9 CH$LINK: INCHIKEY PIIRVEZNDVLYQA-CAHLUQPWSA-N +CH$LINK: ChemOnt CHEMONTID:0003737; Organic compounds; Nucleosides, nucleotides, and analogues; Nucleoside and nucleotide analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091985.txt b/BAFG/MSBNK-BAFG-CSL2311091985.txt index 28c104f8f3b..6e96235651c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091985.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091985.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C([C@@H]1O[C@H](N2C=CC(N)=NC2=O)CS1)O CH$IUPAC: InChI=1S/C8H9N3O4S/c9-4-1-2-11(8(14)10-4)5-3-16-7(15-5)6(12)13/h1-2,5,7H,3H2,(H,12,13)(H2,9,10,14)/t5-,7+/m0/s1 CH$LINK: CAS 173829-09-9 CH$LINK: INCHIKEY PIIRVEZNDVLYQA-CAHLUQPWSA-N +CH$LINK: ChemOnt CHEMONTID:0003737; Organic compounds; Nucleosides, nucleotides, and analogues; Nucleoside and nucleotide analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091986.txt b/BAFG/MSBNK-BAFG-CSL2311091986.txt index c06ae669876..3ae32925603 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091986.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091986.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)Nc1[nH]c2cc(Sc3ccccc3)ccc2n1 CH$IUPAC: InChI=1S/C15H13N3O2S/c1-20-15(19)18-14-16-12-8-7-11(9-13(12)17-14)21-10-5-3-2-4-6-10/h2-9H,1H3,(H2,16,17,18,19) CH$LINK: CAS 43210-67-9 CH$LINK: INCHIKEY HDDSHPAODJUKPD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004711; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; 2-benzimidazolylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091987.txt b/BAFG/MSBNK-BAFG-CSL2311091987.txt index 232c2e86c88..bad2f9d4c1f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091987.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091987.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)Nc1[nH]c2cc(Sc3ccccc3)ccc2n1 CH$IUPAC: InChI=1S/C15H13N3O2S/c1-20-15(19)18-14-16-12-8-7-11(9-13(12)17-14)21-10-5-3-2-4-6-10/h2-9H,1H3,(H2,16,17,18,19) CH$LINK: CAS 43210-67-9 CH$LINK: INCHIKEY HDDSHPAODJUKPD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004711; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; 2-benzimidazolylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091988.txt b/BAFG/MSBNK-BAFG-CSL2311091988.txt index e931c32ced1..a7267e3c57b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091988.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091988.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)Nc1[nH]c2cc(Sc3ccccc3)ccc2n1 CH$IUPAC: InChI=1S/C15H13N3O2S/c1-20-15(19)18-14-16-12-8-7-11(9-13(12)17-14)21-10-5-3-2-4-6-10/h2-9H,1H3,(H2,16,17,18,19) CH$LINK: CAS 43210-67-9 CH$LINK: INCHIKEY HDDSHPAODJUKPD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004711; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; 2-benzimidazolylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091989.txt b/BAFG/MSBNK-BAFG-CSL2311091989.txt index 44e1fe54977..ac7c55b4c1c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091989.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091989.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)Nc1[nH]c2cc(Sc3ccccc3)ccc2n1 CH$IUPAC: InChI=1S/C15H13N3O2S/c1-20-15(19)18-14-16-12-8-7-11(9-13(12)17-14)21-10-5-3-2-4-6-10/h2-9H,1H3,(H2,16,17,18,19) CH$LINK: CAS 43210-67-9 CH$LINK: INCHIKEY HDDSHPAODJUKPD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004711; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; 2-benzimidazolylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109199.txt b/BAFG/MSBNK-BAFG-CSL231109199.txt index efaf9bebe13..72af09661d2 100644 --- a/BAFG/MSBNK-BAFG-CSL231109199.txt +++ b/BAFG/MSBNK-BAFG-CSL231109199.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCC(C(=O)OCCCCCC)[N+](C)(C)Cc1ccccc1 CH$IUPAC: InChI=1S/C27H48NO2/c1-5-7-9-11-12-13-14-18-22-26(27(29)30-23-19-10-8-6-2)28(3,4)24-25-20-16-15-17-21-25/h15-17,20-21,26H,5-14,18-19,22-24H2,1-4H3/q+1 CH$LINK: CAS 27587-56-0 CH$LINK: INCHIKEY BDTUDUVSLLJWQK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091990.txt b/BAFG/MSBNK-BAFG-CSL2311091990.txt index 131251515de..08ac52bcbd3 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091990.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091990.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)Nc1[nH]c2cc(Sc3ccccc3)ccc2n1 CH$IUPAC: InChI=1S/C15H13N3O2S/c1-20-15(19)18-14-16-12-8-7-11(9-13(12)17-14)21-10-5-3-2-4-6-10/h2-9H,1H3,(H2,16,17,18,19) CH$LINK: CAS 43210-67-9 CH$LINK: INCHIKEY HDDSHPAODJUKPD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004711; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; 2-benzimidazolylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091991.txt b/BAFG/MSBNK-BAFG-CSL2311091991.txt index 0f1162a3eae..bd9c573deef 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091991.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091991.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)Nc1[nH]c2cc(Sc3ccccc3)ccc2n1 CH$IUPAC: InChI=1S/C15H13N3O2S/c1-20-15(19)18-14-16-12-8-7-11(9-13(12)17-14)21-10-5-3-2-4-6-10/h2-9H,1H3,(H2,16,17,18,19) CH$LINK: CAS 43210-67-9 CH$LINK: INCHIKEY HDDSHPAODJUKPD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004711; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; 2-benzimidazolylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091992.txt b/BAFG/MSBNK-BAFG-CSL2311091992.txt index 5bd6489d789..fc2e6d0eb9a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091992.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091992.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)Nc1[nH]c2cc(Sc3ccccc3)ccc2n1 CH$IUPAC: InChI=1S/C15H13N3O2S/c1-20-15(19)18-14-16-12-8-7-11(9-13(12)17-14)21-10-5-3-2-4-6-10/h2-9H,1H3,(H2,16,17,18,19) CH$LINK: CAS 43210-67-9 CH$LINK: INCHIKEY HDDSHPAODJUKPD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004711; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; 2-benzimidazolylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091993.txt b/BAFG/MSBNK-BAFG-CSL2311091993.txt index 2c0f90ff9e6..f81fbc62ef9 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091993.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091993.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)Nc1[nH]c2cc(Sc3ccccc3)ccc2n1 CH$IUPAC: InChI=1S/C15H13N3O2S/c1-20-15(19)18-14-16-12-8-7-11(9-13(12)17-14)21-10-5-3-2-4-6-10/h2-9H,1H3,(H2,16,17,18,19) CH$LINK: CAS 43210-67-9 CH$LINK: INCHIKEY HDDSHPAODJUKPD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004711; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; 2-benzimidazolylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091994.txt b/BAFG/MSBNK-BAFG-CSL2311091994.txt index 561c7fb4aea..2f23849bd0e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091994.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091994.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)Nc1[nH]c2cc(Sc3ccccc3)ccc2n1 CH$IUPAC: InChI=1S/C15H13N3O2S/c1-20-15(19)18-14-16-12-8-7-11(9-13(12)17-14)21-10-5-3-2-4-6-10/h2-9H,1H3,(H2,16,17,18,19) CH$LINK: CAS 43210-67-9 CH$LINK: INCHIKEY HDDSHPAODJUKPD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004711; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; 2-benzimidazolylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091995.txt b/BAFG/MSBNK-BAFG-CSL2311091995.txt index 7d28c4888b6..171cdca8d39 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091995.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091995.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)Nc1[nH]c2cc(Sc3ccccc3)ccc2n1 CH$IUPAC: InChI=1S/C15H13N3O2S/c1-20-15(19)18-14-16-12-8-7-11(9-13(12)17-14)21-10-5-3-2-4-6-10/h2-9H,1H3,(H2,16,17,18,19) CH$LINK: CAS 43210-67-9 CH$LINK: INCHIKEY HDDSHPAODJUKPD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004711; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; 2-benzimidazolylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091996.txt b/BAFG/MSBNK-BAFG-CSL2311091996.txt index 1f2f86ac4d9..7f961357b2a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091996.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091996.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)Nc1[nH]c2cc(Sc3ccccc3)ccc2n1 CH$IUPAC: InChI=1S/C15H13N3O2S/c1-20-15(19)18-14-16-12-8-7-11(9-13(12)17-14)21-10-5-3-2-4-6-10/h2-9H,1H3,(H2,16,17,18,19) CH$LINK: CAS 43210-67-9 CH$LINK: INCHIKEY HDDSHPAODJUKPD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004711; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; 2-benzimidazolylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091997.txt b/BAFG/MSBNK-BAFG-CSL2311091997.txt index f8d37d4f8a4..7b1a0bcd7e6 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091997.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091997.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)Nc1[nH]c2cc(Sc3ccccc3)ccc2n1 CH$IUPAC: InChI=1S/C15H13N3O2S/c1-20-15(19)18-14-16-12-8-7-11(9-13(12)17-14)21-10-5-3-2-4-6-10/h2-9H,1H3,(H2,16,17,18,19) CH$LINK: CAS 43210-67-9 CH$LINK: INCHIKEY HDDSHPAODJUKPD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004711; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; 2-benzimidazolylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091998.txt b/BAFG/MSBNK-BAFG-CSL2311091998.txt index 69113c04417..2450b33c4dd 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091998.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091998.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)Nc1[nH]c2cc(Sc3ccccc3)ccc2n1 CH$IUPAC: InChI=1S/C15H13N3O2S/c1-20-15(19)18-14-16-12-8-7-11(9-13(12)17-14)21-10-5-3-2-4-6-10/h2-9H,1H3,(H2,16,17,18,19) CH$LINK: CAS 43210-67-9 CH$LINK: INCHIKEY HDDSHPAODJUKPD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004711; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; 2-benzimidazolylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311091999.txt b/BAFG/MSBNK-BAFG-CSL2311091999.txt index 90e3e71288c..81801278e50 100644 --- a/BAFG/MSBNK-BAFG-CSL2311091999.txt +++ b/BAFG/MSBNK-BAFG-CSL2311091999.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)Nc1[nH]c2cc(Sc3ccccc3)ccc2n1 CH$IUPAC: InChI=1S/C15H13N3O2S/c1-20-15(19)18-14-16-12-8-7-11(9-13(12)17-14)21-10-5-3-2-4-6-10/h2-9H,1H3,(H2,16,17,18,19) CH$LINK: CAS 43210-67-9 CH$LINK: INCHIKEY HDDSHPAODJUKPD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004711; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; 2-benzimidazolylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092.txt b/BAFG/MSBNK-BAFG-CSL2311092.txt index 855c0089e31..430438cb58f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCC[N+](C)(C)CCNC(=O)CCCCCCCCCCC CH$IUPAC: InChI=1S/C30H62N2O/c1-5-7-9-11-13-15-16-17-19-21-23-25-28-32(3,4)29-27-31-30(33)26-24-22-20-18-14-12-10-8-6-2/h5-29H2,1-4H3/p+1 CH$LINK: CAS 114622-57-0 CH$LINK: INCHIKEY FFBIRENCNBBTSF-UHFFFAOYSA-O +CH$LINK: ChemOnt CHEMONTID:0000331; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty amides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23110920.txt b/BAFG/MSBNK-BAFG-CSL23110920.txt index df511d2e3ac..b5b57ba8fa4 100644 --- a/BAFG/MSBNK-BAFG-CSL23110920.txt +++ b/BAFG/MSBNK-BAFG-CSL23110920.txt @@ -14,6 +14,7 @@ CH$SMILES: O=C(C[N+](C)(CC1=CC=CC=C1)C)NCCCCCCCCCCCCCCCC CH$IUPAC: InChI=1S/C27H48N2O/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-28-27(30)25-29(2,3)24-26-21-18-17-19-22-26/h17-19,21-22H,4-16,20,23-25H2,1-3H3/p+1 CH$LINK: CAS 194874-48-1 CH$LINK: INCHIKEY JPYMIDLPHIHRNY-UHFFFAOYSA-O +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109200.txt b/BAFG/MSBNK-BAFG-CSL231109200.txt index cc5c73269f7..be71fe3f818 100644 --- a/BAFG/MSBNK-BAFG-CSL231109200.txt +++ b/BAFG/MSBNK-BAFG-CSL231109200.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCC(C(=O)OCCCCCC)[N+](C)(C)Cc1ccccc1 CH$IUPAC: InChI=1S/C27H48NO2/c1-5-7-9-11-12-13-14-18-22-26(27(29)30-23-19-10-8-6-2)28(3,4)24-25-20-16-15-17-21-25/h15-17,20-21,26H,5-14,18-19,22-24H2,1-4H3/q+1 CH$LINK: CAS 27587-56-0 CH$LINK: INCHIKEY BDTUDUVSLLJWQK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092000.txt b/BAFG/MSBNK-BAFG-CSL2311092000.txt index bb0da0227db..b1883f84d6c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092000.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092000.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)Nc1[nH]c2cc(Sc3ccccc3)ccc2n1 CH$IUPAC: InChI=1S/C15H13N3O2S/c1-20-15(19)18-14-16-12-8-7-11(9-13(12)17-14)21-10-5-3-2-4-6-10/h2-9H,1H3,(H2,16,17,18,19) CH$LINK: CAS 43210-67-9 CH$LINK: INCHIKEY HDDSHPAODJUKPD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004711; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; 2-benzimidazolylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092001.txt b/BAFG/MSBNK-BAFG-CSL2311092001.txt index e261794d112..8d8e13a00d1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092001.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092001.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)Nc1[nH]c2cc(Sc3ccccc3)ccc2n1 CH$IUPAC: InChI=1S/C15H13N3O2S/c1-20-15(19)18-14-16-12-8-7-11(9-13(12)17-14)21-10-5-3-2-4-6-10/h2-9H,1H3,(H2,16,17,18,19) CH$LINK: CAS 43210-67-9 CH$LINK: INCHIKEY HDDSHPAODJUKPD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004711; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; 2-benzimidazolylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092002.txt b/BAFG/MSBNK-BAFG-CSL2311092002.txt index 3f94fe72e7b..339c29bfd8a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092002.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092002.txt @@ -15,6 +15,7 @@ CH$SMILES: NCC(CC(O)=O)c1ccc(Cl)cc1 CH$IUPAC: InChI=1S/C10H12ClNO2/c11-9-3-1-7(2-4-9)8(6-12)5-10(13)14/h1-4,8H,5-6,12H2,(H,13,14) CH$LINK: CAS 1134-47-0 CH$LINK: INCHIKEY KPYSYYIEGFHWSV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092003.txt b/BAFG/MSBNK-BAFG-CSL2311092003.txt index 3f4a5670f94..a2814c94ea4 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092003.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092003.txt @@ -15,6 +15,7 @@ CH$SMILES: NCC(CC(O)=O)c1ccc(Cl)cc1 CH$IUPAC: InChI=1S/C10H12ClNO2/c11-9-3-1-7(2-4-9)8(6-12)5-10(13)14/h1-4,8H,5-6,12H2,(H,13,14) CH$LINK: CAS 1134-47-0 CH$LINK: INCHIKEY KPYSYYIEGFHWSV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092004.txt b/BAFG/MSBNK-BAFG-CSL2311092004.txt index 54695519d05..64e12a87ccb 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092004.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092004.txt @@ -15,6 +15,7 @@ CH$SMILES: NCC(CC(O)=O)c1ccc(Cl)cc1 CH$IUPAC: InChI=1S/C10H12ClNO2/c11-9-3-1-7(2-4-9)8(6-12)5-10(13)14/h1-4,8H,5-6,12H2,(H,13,14) CH$LINK: CAS 1134-47-0 CH$LINK: INCHIKEY KPYSYYIEGFHWSV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092005.txt b/BAFG/MSBNK-BAFG-CSL2311092005.txt index f1af64d6bbb..9914e121484 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092005.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092005.txt @@ -15,6 +15,7 @@ CH$SMILES: NCC(CC(O)=O)c1ccc(Cl)cc1 CH$IUPAC: InChI=1S/C10H12ClNO2/c11-9-3-1-7(2-4-9)8(6-12)5-10(13)14/h1-4,8H,5-6,12H2,(H,13,14) CH$LINK: CAS 1134-47-0 CH$LINK: INCHIKEY KPYSYYIEGFHWSV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092006.txt b/BAFG/MSBNK-BAFG-CSL2311092006.txt index 0eb4da7a8f7..23c40591c6d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092006.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092006.txt @@ -15,6 +15,7 @@ CH$SMILES: NCC(CC(O)=O)c1ccc(Cl)cc1 CH$IUPAC: InChI=1S/C10H12ClNO2/c11-9-3-1-7(2-4-9)8(6-12)5-10(13)14/h1-4,8H,5-6,12H2,(H,13,14) CH$LINK: CAS 1134-47-0 CH$LINK: INCHIKEY KPYSYYIEGFHWSV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092007.txt b/BAFG/MSBNK-BAFG-CSL2311092007.txt index ecb6f5f82ea..6a3606ed71e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092007.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092007.txt @@ -15,6 +15,7 @@ CH$SMILES: NCC(CC(O)=O)c1ccc(Cl)cc1 CH$IUPAC: InChI=1S/C10H12ClNO2/c11-9-3-1-7(2-4-9)8(6-12)5-10(13)14/h1-4,8H,5-6,12H2,(H,13,14) CH$LINK: CAS 1134-47-0 CH$LINK: INCHIKEY KPYSYYIEGFHWSV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092008.txt b/BAFG/MSBNK-BAFG-CSL2311092008.txt index 99e8797772e..cec68ff8207 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092008.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092008.txt @@ -15,6 +15,7 @@ CH$SMILES: NCC(CC(O)=O)c1ccc(Cl)cc1 CH$IUPAC: InChI=1S/C10H12ClNO2/c11-9-3-1-7(2-4-9)8(6-12)5-10(13)14/h1-4,8H,5-6,12H2,(H,13,14) CH$LINK: CAS 1134-47-0 CH$LINK: INCHIKEY KPYSYYIEGFHWSV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092009.txt b/BAFG/MSBNK-BAFG-CSL2311092009.txt index 8fe282a140f..d89a9a2dd5a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092009.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092009.txt @@ -15,6 +15,7 @@ CH$SMILES: NCC(CC(O)=O)c1ccc(Cl)cc1 CH$IUPAC: InChI=1S/C10H12ClNO2/c11-9-3-1-7(2-4-9)8(6-12)5-10(13)14/h1-4,8H,5-6,12H2,(H,13,14) CH$LINK: CAS 1134-47-0 CH$LINK: INCHIKEY KPYSYYIEGFHWSV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109201.txt b/BAFG/MSBNK-BAFG-CSL231109201.txt index 7e4f4335cd2..a2c9ecac8c2 100644 --- a/BAFG/MSBNK-BAFG-CSL231109201.txt +++ b/BAFG/MSBNK-BAFG-CSL231109201.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCC(C(=O)OCCCCCC)[N+](C)(C)Cc1ccccc1 CH$IUPAC: InChI=1S/C27H48NO2/c1-5-7-9-11-12-13-14-18-22-26(27(29)30-23-19-10-8-6-2)28(3,4)24-25-20-16-15-17-21-25/h15-17,20-21,26H,5-14,18-19,22-24H2,1-4H3/q+1 CH$LINK: CAS 27587-56-0 CH$LINK: INCHIKEY BDTUDUVSLLJWQK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092010.txt b/BAFG/MSBNK-BAFG-CSL2311092010.txt index 7f62c561459..2d0632cac42 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092010.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092010.txt @@ -15,6 +15,7 @@ CH$SMILES: NCC(CC(O)=O)c1ccc(Cl)cc1 CH$IUPAC: InChI=1S/C10H12ClNO2/c11-9-3-1-7(2-4-9)8(6-12)5-10(13)14/h1-4,8H,5-6,12H2,(H,13,14) CH$LINK: CAS 1134-47-0 CH$LINK: INCHIKEY KPYSYYIEGFHWSV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092011.txt b/BAFG/MSBNK-BAFG-CSL2311092011.txt index 5192baa9d56..f11aa03c810 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092011.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092011.txt @@ -15,6 +15,7 @@ CH$SMILES: NCC(CC(O)=O)c1ccc(Cl)cc1 CH$IUPAC: InChI=1S/C10H12ClNO2/c11-9-3-1-7(2-4-9)8(6-12)5-10(13)14/h1-4,8H,5-6,12H2,(H,13,14) CH$LINK: CAS 1134-47-0 CH$LINK: INCHIKEY KPYSYYIEGFHWSV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092012.txt b/BAFG/MSBNK-BAFG-CSL2311092012.txt index 4fe8be1cb86..91ab8fed7a8 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092012.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092012.txt @@ -15,6 +15,7 @@ CH$SMILES: NCC(CC(O)=O)c1ccc(Cl)cc1 CH$IUPAC: InChI=1S/C10H12ClNO2/c11-9-3-1-7(2-4-9)8(6-12)5-10(13)14/h1-4,8H,5-6,12H2,(H,13,14) CH$LINK: CAS 1134-47-0 CH$LINK: INCHIKEY KPYSYYIEGFHWSV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092013.txt b/BAFG/MSBNK-BAFG-CSL2311092013.txt index 4dba8e902ca..c669d955982 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092013.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092013.txt @@ -15,6 +15,7 @@ CH$SMILES: NCC(CC(O)=O)c1ccc(Cl)cc1 CH$IUPAC: InChI=1S/C10H12ClNO2/c11-9-3-1-7(2-4-9)8(6-12)5-10(13)14/h1-4,8H,5-6,12H2,(H,13,14) CH$LINK: CAS 1134-47-0 CH$LINK: INCHIKEY KPYSYYIEGFHWSV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092014.txt b/BAFG/MSBNK-BAFG-CSL2311092014.txt index 705741ae075..efc46974436 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092014.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092014.txt @@ -15,6 +15,7 @@ CH$SMILES: NCC(CC(O)=O)c1ccc(Cl)cc1 CH$IUPAC: InChI=1S/C10H12ClNO2/c11-9-3-1-7(2-4-9)8(6-12)5-10(13)14/h1-4,8H,5-6,12H2,(H,13,14) CH$LINK: CAS 1134-47-0 CH$LINK: INCHIKEY KPYSYYIEGFHWSV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092015.txt b/BAFG/MSBNK-BAFG-CSL2311092015.txt index ffdeabaec73..8049dce10ea 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092015.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092015.txt @@ -15,6 +15,7 @@ CH$SMILES: NCC(CC(O)=O)c1ccc(Cl)cc1 CH$IUPAC: InChI=1S/C10H12ClNO2/c11-9-3-1-7(2-4-9)8(6-12)5-10(13)14/h1-4,8H,5-6,12H2,(H,13,14) CH$LINK: CAS 1134-47-0 CH$LINK: INCHIKEY KPYSYYIEGFHWSV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092016.txt b/BAFG/MSBNK-BAFG-CSL2311092016.txt index 59910788915..d3bb25d7778 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092016.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092016.txt @@ -15,6 +15,7 @@ CH$SMILES: OC(=O)c1ccc(Cl)cc1 CH$IUPAC: InChI=1S/C7H5ClO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10) CH$LINK: CAS 74-11-3 CH$LINK: INCHIKEY XRHGYUZYPHTUJZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092017.txt b/BAFG/MSBNK-BAFG-CSL2311092017.txt index 1463f35f13b..79f75bc7b32 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092017.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092017.txt @@ -15,6 +15,7 @@ CH$SMILES: OC(=O)c1ccc(Cl)cc1 CH$IUPAC: InChI=1S/C7H5ClO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10) CH$LINK: CAS 74-11-3 CH$LINK: INCHIKEY XRHGYUZYPHTUJZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092018.txt b/BAFG/MSBNK-BAFG-CSL2311092018.txt index 07312d39354..48d53f7ab11 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092018.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092018.txt @@ -15,6 +15,7 @@ CH$SMILES: OC(=O)c1ccc(Cl)cc1 CH$IUPAC: InChI=1S/C7H5ClO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10) CH$LINK: CAS 74-11-3 CH$LINK: INCHIKEY XRHGYUZYPHTUJZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092019.txt b/BAFG/MSBNK-BAFG-CSL2311092019.txt index e8ecd571c5f..c9d82ed939a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092019.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092019.txt @@ -15,6 +15,7 @@ CH$SMILES: OC(=O)c1ccc(Cl)cc1 CH$IUPAC: InChI=1S/C7H5ClO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10) CH$LINK: CAS 74-11-3 CH$LINK: INCHIKEY XRHGYUZYPHTUJZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109202.txt b/BAFG/MSBNK-BAFG-CSL231109202.txt index 01f46b5e272..84c11cbcd34 100644 --- a/BAFG/MSBNK-BAFG-CSL231109202.txt +++ b/BAFG/MSBNK-BAFG-CSL231109202.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCC(C(=O)OCCCCCC)[N+](C)(C)Cc1ccccc1 CH$IUPAC: InChI=1S/C27H48NO2/c1-5-7-9-11-12-13-14-18-22-26(27(29)30-23-19-10-8-6-2)28(3,4)24-25-20-16-15-17-21-25/h15-17,20-21,26H,5-14,18-19,22-24H2,1-4H3/q+1 CH$LINK: CAS 27587-56-0 CH$LINK: INCHIKEY BDTUDUVSLLJWQK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092020.txt b/BAFG/MSBNK-BAFG-CSL2311092020.txt index c460aabe85a..87941b914e7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092020.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092020.txt @@ -15,6 +15,7 @@ CH$SMILES: OC(=O)c1ccc(Cl)cc1 CH$IUPAC: InChI=1S/C7H5ClO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10) CH$LINK: CAS 74-11-3 CH$LINK: INCHIKEY XRHGYUZYPHTUJZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092021.txt b/BAFG/MSBNK-BAFG-CSL2311092021.txt index ff4c79c00db..e80ef4663b3 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092021.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092021.txt @@ -15,6 +15,7 @@ CH$SMILES: OC(=O)c1ccc(Cl)cc1 CH$IUPAC: InChI=1S/C7H5ClO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10) CH$LINK: CAS 74-11-3 CH$LINK: INCHIKEY XRHGYUZYPHTUJZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092022.txt b/BAFG/MSBNK-BAFG-CSL2311092022.txt index fdd0649e1ef..70fe111969a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092022.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092022.txt @@ -15,6 +15,7 @@ CH$SMILES: OC(=O)c1ccc(Cl)cc1 CH$IUPAC: InChI=1S/C7H5ClO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10) CH$LINK: CAS 74-11-3 CH$LINK: INCHIKEY XRHGYUZYPHTUJZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092023.txt b/BAFG/MSBNK-BAFG-CSL2311092023.txt index f345ebfe76c..64fe4e2cf06 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092023.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092023.txt @@ -15,6 +15,7 @@ CH$SMILES: OC(=O)c1ccc(Cl)cc1 CH$IUPAC: InChI=1S/C7H5ClO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10) CH$LINK: CAS 74-11-3 CH$LINK: INCHIKEY XRHGYUZYPHTUJZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092024.txt b/BAFG/MSBNK-BAFG-CSL2311092024.txt index 11714719b21..cb601ae8b79 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092024.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092024.txt @@ -15,6 +15,7 @@ CH$SMILES: OC(=O)c1ccc(Cl)cc1 CH$IUPAC: InChI=1S/C7H5ClO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10) CH$LINK: CAS 74-11-3 CH$LINK: INCHIKEY XRHGYUZYPHTUJZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092025.txt b/BAFG/MSBNK-BAFG-CSL2311092025.txt index 611b6f8ac18..c4f2b50b5c8 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092025.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092025.txt @@ -15,6 +15,7 @@ CH$SMILES: OC(=O)c1ccc(Cl)cc1 CH$IUPAC: InChI=1S/C7H5ClO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10) CH$LINK: CAS 74-11-3 CH$LINK: INCHIKEY XRHGYUZYPHTUJZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092026.txt b/BAFG/MSBNK-BAFG-CSL2311092026.txt index ea40a046cdf..965fc0f5e3a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092026.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092026.txt @@ -15,6 +15,7 @@ CH$SMILES: OC(=O)c1ccc(Cl)cc1 CH$IUPAC: InChI=1S/C7H5ClO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10) CH$LINK: CAS 74-11-3 CH$LINK: INCHIKEY XRHGYUZYPHTUJZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109203.txt b/BAFG/MSBNK-BAFG-CSL231109203.txt index e0562b6bfb3..ba704dcc4f0 100644 --- a/BAFG/MSBNK-BAFG-CSL231109203.txt +++ b/BAFG/MSBNK-BAFG-CSL231109203.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCC(C(=O)OCCCCCC)[N+](C)(C)Cc1ccccc1 CH$IUPAC: InChI=1S/C27H48NO2/c1-5-7-9-11-12-13-14-18-22-26(27(29)30-23-19-10-8-6-2)28(3,4)24-25-20-16-15-17-21-25/h15-17,20-21,26H,5-14,18-19,22-24H2,1-4H3/q+1 CH$LINK: CAS 27587-56-0 CH$LINK: INCHIKEY BDTUDUVSLLJWQK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092036.txt b/BAFG/MSBNK-BAFG-CSL2311092036.txt index 35a82a454b1..34a8f7e3d0d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092036.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092036.txt @@ -15,6 +15,7 @@ CH$SMILES: NC1=NC(=O)c2ncn(C3OC(CO)C(O)C3O)c2N1 CH$IUPAC: InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19) CH$LINK: CAS 118-00-3 CH$LINK: INCHIKEY NYHBQMYGNKIUIF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000479; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092039.txt b/BAFG/MSBNK-BAFG-CSL2311092039.txt index 2697a587d6f..31c41c32e9b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092039.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092039.txt @@ -15,6 +15,7 @@ CH$SMILES: NC1=NC(=O)c2ncn(C3OC(CO)C(O)C3O)c2N1 CH$IUPAC: InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19) CH$LINK: CAS 118-00-3 CH$LINK: INCHIKEY NYHBQMYGNKIUIF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000479; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109204.txt b/BAFG/MSBNK-BAFG-CSL231109204.txt index 85ad5236d97..c509e4a306f 100644 --- a/BAFG/MSBNK-BAFG-CSL231109204.txt +++ b/BAFG/MSBNK-BAFG-CSL231109204.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCC(C(=O)OCCCCCC)[N+](C)(C)Cc1ccccc1 CH$IUPAC: InChI=1S/C27H48NO2/c1-5-7-9-11-12-13-14-18-22-26(27(29)30-23-19-10-8-6-2)28(3,4)24-25-20-16-15-17-21-25/h15-17,20-21,26H,5-14,18-19,22-24H2,1-4H3/q+1 CH$LINK: CAS 27587-56-0 CH$LINK: INCHIKEY BDTUDUVSLLJWQK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109205.txt b/BAFG/MSBNK-BAFG-CSL231109205.txt index d69cb2299a7..16f6fbb8707 100644 --- a/BAFG/MSBNK-BAFG-CSL231109205.txt +++ b/BAFG/MSBNK-BAFG-CSL231109205.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCC(C(=O)OCCCCCC)[N+](C)(C)Cc1ccccc1 CH$IUPAC: InChI=1S/C27H48NO2/c1-5-7-9-11-12-13-14-18-22-26(27(29)30-23-19-10-8-6-2)28(3,4)24-25-20-16-15-17-21-25/h15-17,20-21,26H,5-14,18-19,22-24H2,1-4H3/q+1 CH$LINK: CAS 27587-56-0 CH$LINK: INCHIKEY BDTUDUVSLLJWQK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109206.txt b/BAFG/MSBNK-BAFG-CSL231109206.txt index 6f559bc7725..a7c44e2df8a 100644 --- a/BAFG/MSBNK-BAFG-CSL231109206.txt +++ b/BAFG/MSBNK-BAFG-CSL231109206.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCC(C(=O)OCCCCCC)[N+](C)(C)Cc1ccccc1 CH$IUPAC: InChI=1S/C27H48NO2/c1-5-7-9-11-12-13-14-18-22-26(27(29)30-23-19-10-8-6-2)28(3,4)24-25-20-16-15-17-21-25/h15-17,20-21,26H,5-14,18-19,22-24H2,1-4H3/q+1 CH$LINK: CAS 27587-56-0 CH$LINK: INCHIKEY BDTUDUVSLLJWQK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109207.txt b/BAFG/MSBNK-BAFG-CSL231109207.txt index bceec651f06..68ddc668f14 100644 --- a/BAFG/MSBNK-BAFG-CSL231109207.txt +++ b/BAFG/MSBNK-BAFG-CSL231109207.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCC(C(=O)OCCCCCC)[N+](C)(C)Cc1ccccc1 CH$IUPAC: InChI=1S/C27H48NO2/c1-5-7-9-11-12-13-14-18-22-26(27(29)30-23-19-10-8-6-2)28(3,4)24-25-20-16-15-17-21-25/h15-17,20-21,26H,5-14,18-19,22-24H2,1-4H3/q+1 CH$LINK: CAS 27587-56-0 CH$LINK: INCHIKEY BDTUDUVSLLJWQK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092072.txt b/BAFG/MSBNK-BAFG-CSL2311092072.txt index 2155e7ac4e0..9377ecff05b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092072.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092072.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)c1ccc(CN[S](C)(=O)=O)cc1[S](=O)(=O)NC(=O)Nc2nc(OC)cc(OC)n2 CH$IUPAC: InChI=1S/C17H21N5O9S2/c1-29-13-8-14(30-2)20-16(19-13)21-17(24)22-33(27,28)12-7-10(9-18-32(4,25)26)5-6-11(12)15(23)31-3/h5-8,18H,9H2,1-4H3,(H2,19,20,21,22,24) CH$LINK: CAS 208465-21-8 CH$LINK: INCHIKEY NIFKBBMCXCMCAO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000490; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Sulfonylureas AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092073.txt b/BAFG/MSBNK-BAFG-CSL2311092073.txt index 0b574fc32b0..ed698365bdb 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092073.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092073.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)c1ccc(CN[S](C)(=O)=O)cc1[S](=O)(=O)NC(=O)Nc2nc(OC)cc(OC)n2 CH$IUPAC: InChI=1S/C17H21N5O9S2/c1-29-13-8-14(30-2)20-16(19-13)21-17(24)22-33(27,28)12-7-10(9-18-32(4,25)26)5-6-11(12)15(23)31-3/h5-8,18H,9H2,1-4H3,(H2,19,20,21,22,24) CH$LINK: CAS 208465-21-8 CH$LINK: INCHIKEY NIFKBBMCXCMCAO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000490; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Sulfonylureas AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092074.txt b/BAFG/MSBNK-BAFG-CSL2311092074.txt index bcc257ac110..6e8d6ba891c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092074.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092074.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)c1ccc(CN[S](C)(=O)=O)cc1[S](=O)(=O)NC(=O)Nc2nc(OC)cc(OC)n2 CH$IUPAC: InChI=1S/C17H21N5O9S2/c1-29-13-8-14(30-2)20-16(19-13)21-17(24)22-33(27,28)12-7-10(9-18-32(4,25)26)5-6-11(12)15(23)31-3/h5-8,18H,9H2,1-4H3,(H2,19,20,21,22,24) CH$LINK: CAS 208465-21-8 CH$LINK: INCHIKEY NIFKBBMCXCMCAO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000490; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Sulfonylureas AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092075.txt b/BAFG/MSBNK-BAFG-CSL2311092075.txt index 85bec690d56..3ee20d6bb03 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092075.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092075.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)c1ccc(CN[S](C)(=O)=O)cc1[S](=O)(=O)NC(=O)Nc2nc(OC)cc(OC)n2 CH$IUPAC: InChI=1S/C17H21N5O9S2/c1-29-13-8-14(30-2)20-16(19-13)21-17(24)22-33(27,28)12-7-10(9-18-32(4,25)26)5-6-11(12)15(23)31-3/h5-8,18H,9H2,1-4H3,(H2,19,20,21,22,24) CH$LINK: CAS 208465-21-8 CH$LINK: INCHIKEY NIFKBBMCXCMCAO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000490; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Sulfonylureas AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092076.txt b/BAFG/MSBNK-BAFG-CSL2311092076.txt index 21313f1b1b8..16d6245db65 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092076.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092076.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)c1ccc(CN[S](C)(=O)=O)cc1[S](=O)(=O)NC(=O)Nc2nc(OC)cc(OC)n2 CH$IUPAC: InChI=1S/C17H21N5O9S2/c1-29-13-8-14(30-2)20-16(19-13)21-17(24)22-33(27,28)12-7-10(9-18-32(4,25)26)5-6-11(12)15(23)31-3/h5-8,18H,9H2,1-4H3,(H2,19,20,21,22,24) CH$LINK: CAS 208465-21-8 CH$LINK: INCHIKEY NIFKBBMCXCMCAO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000490; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Sulfonylureas AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092077.txt b/BAFG/MSBNK-BAFG-CSL2311092077.txt index 4badfa1ab62..f54fdb9ab68 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092077.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092077.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)c1ccc(CN[S](C)(=O)=O)cc1[S](=O)(=O)NC(=O)Nc2nc(OC)cc(OC)n2 CH$IUPAC: InChI=1S/C17H21N5O9S2/c1-29-13-8-14(30-2)20-16(19-13)21-17(24)22-33(27,28)12-7-10(9-18-32(4,25)26)5-6-11(12)15(23)31-3/h5-8,18H,9H2,1-4H3,(H2,19,20,21,22,24) CH$LINK: CAS 208465-21-8 CH$LINK: INCHIKEY NIFKBBMCXCMCAO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000490; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Sulfonylureas AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092078.txt b/BAFG/MSBNK-BAFG-CSL2311092078.txt index 3042f9821c4..87e415896e8 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092078.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092078.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)c1ccc(CN[S](C)(=O)=O)cc1[S](=O)(=O)NC(=O)Nc2nc(OC)cc(OC)n2 CH$IUPAC: InChI=1S/C17H21N5O9S2/c1-29-13-8-14(30-2)20-16(19-13)21-17(24)22-33(27,28)12-7-10(9-18-32(4,25)26)5-6-11(12)15(23)31-3/h5-8,18H,9H2,1-4H3,(H2,19,20,21,22,24) CH$LINK: CAS 208465-21-8 CH$LINK: INCHIKEY NIFKBBMCXCMCAO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000490; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Sulfonylureas AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092079.txt b/BAFG/MSBNK-BAFG-CSL2311092079.txt index cc1fa0b48d5..d0d062f4a7a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092079.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092079.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)c1ccc(CN[S](C)(=O)=O)cc1[S](=O)(=O)NC(=O)Nc2nc(OC)cc(OC)n2 CH$IUPAC: InChI=1S/C17H21N5O9S2/c1-29-13-8-14(30-2)20-16(19-13)21-17(24)22-33(27,28)12-7-10(9-18-32(4,25)26)5-6-11(12)15(23)31-3/h5-8,18H,9H2,1-4H3,(H2,19,20,21,22,24) CH$LINK: CAS 208465-21-8 CH$LINK: INCHIKEY NIFKBBMCXCMCAO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000490; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Sulfonylureas AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109208.txt b/BAFG/MSBNK-BAFG-CSL231109208.txt index 841faebc51b..92248e5a08b 100644 --- a/BAFG/MSBNK-BAFG-CSL231109208.txt +++ b/BAFG/MSBNK-BAFG-CSL231109208.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCC(C(=O)OCCCCCC)[N+](C)(C)Cc1ccccc1 CH$IUPAC: InChI=1S/C27H48NO2/c1-5-7-9-11-12-13-14-18-22-26(27(29)30-23-19-10-8-6-2)28(3,4)24-25-20-16-15-17-21-25/h15-17,20-21,26H,5-14,18-19,22-24H2,1-4H3/q+1 CH$LINK: CAS 27587-56-0 CH$LINK: INCHIKEY BDTUDUVSLLJWQK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092080.txt b/BAFG/MSBNK-BAFG-CSL2311092080.txt index a3d3c1d1c2d..e98ac86fbfa 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092080.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092080.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)c1ccc(CN[S](C)(=O)=O)cc1[S](=O)(=O)NC(=O)Nc2nc(OC)cc(OC)n2 CH$IUPAC: InChI=1S/C17H21N5O9S2/c1-29-13-8-14(30-2)20-16(19-13)21-17(24)22-33(27,28)12-7-10(9-18-32(4,25)26)5-6-11(12)15(23)31-3/h5-8,18H,9H2,1-4H3,(H2,19,20,21,22,24) CH$LINK: CAS 208465-21-8 CH$LINK: INCHIKEY NIFKBBMCXCMCAO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000490; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Sulfonylureas AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092081.txt b/BAFG/MSBNK-BAFG-CSL2311092081.txt index 6fb1ee76e57..474cffa2244 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092081.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092081.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)c1ccc(CN[S](C)(=O)=O)cc1[S](=O)(=O)NC(=O)Nc2nc(OC)cc(OC)n2 CH$IUPAC: InChI=1S/C17H21N5O9S2/c1-29-13-8-14(30-2)20-16(19-13)21-17(24)22-33(27,28)12-7-10(9-18-32(4,25)26)5-6-11(12)15(23)31-3/h5-8,18H,9H2,1-4H3,(H2,19,20,21,22,24) CH$LINK: CAS 208465-21-8 CH$LINK: INCHIKEY NIFKBBMCXCMCAO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000490; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Sulfonylureas AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092082.txt b/BAFG/MSBNK-BAFG-CSL2311092082.txt index 7e6e751b714..f24f642aa4f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092082.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092082.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)c1ccc(CN[S](C)(=O)=O)cc1[S](=O)(=O)NC(=O)Nc2nc(OC)cc(OC)n2 CH$IUPAC: InChI=1S/C17H21N5O9S2/c1-29-13-8-14(30-2)20-16(19-13)21-17(24)22-33(27,28)12-7-10(9-18-32(4,25)26)5-6-11(12)15(23)31-3/h5-8,18H,9H2,1-4H3,(H2,19,20,21,22,24) CH$LINK: CAS 208465-21-8 CH$LINK: INCHIKEY NIFKBBMCXCMCAO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000490; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Sulfonylureas AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092083.txt b/BAFG/MSBNK-BAFG-CSL2311092083.txt index e8caea24fb7..c3af73211a5 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092083.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092083.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)c1ccc(CN[S](C)(=O)=O)cc1[S](=O)(=O)NC(=O)Nc2nc(OC)cc(OC)n2 CH$IUPAC: InChI=1S/C17H21N5O9S2/c1-29-13-8-14(30-2)20-16(19-13)21-17(24)22-33(27,28)12-7-10(9-18-32(4,25)26)5-6-11(12)15(23)31-3/h5-8,18H,9H2,1-4H3,(H2,19,20,21,22,24) CH$LINK: CAS 208465-21-8 CH$LINK: INCHIKEY NIFKBBMCXCMCAO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000490; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Sulfonylureas AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092084.txt b/BAFG/MSBNK-BAFG-CSL2311092084.txt index 6dbb4b789c9..184dfbf624b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092084.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092084.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)c1ccc(CN[S](C)(=O)=O)cc1[S](=O)(=O)NC(=O)Nc2nc(OC)cc(OC)n2 CH$IUPAC: InChI=1S/C17H21N5O9S2/c1-29-13-8-14(30-2)20-16(19-13)21-17(24)22-33(27,28)12-7-10(9-18-32(4,25)26)5-6-11(12)15(23)31-3/h5-8,18H,9H2,1-4H3,(H2,19,20,21,22,24) CH$LINK: CAS 208465-21-8 CH$LINK: INCHIKEY NIFKBBMCXCMCAO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000490; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Sulfonylureas AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092085.txt b/BAFG/MSBNK-BAFG-CSL2311092085.txt index 8281a495f7c..6c6f8979a66 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092085.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092085.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)c1ccc(CN[S](C)(=O)=O)cc1[S](=O)(=O)NC(=O)Nc2nc(OC)cc(OC)n2 CH$IUPAC: InChI=1S/C17H21N5O9S2/c1-29-13-8-14(30-2)20-16(19-13)21-17(24)22-33(27,28)12-7-10(9-18-32(4,25)26)5-6-11(12)15(23)31-3/h5-8,18H,9H2,1-4H3,(H2,19,20,21,22,24) CH$LINK: CAS 208465-21-8 CH$LINK: INCHIKEY NIFKBBMCXCMCAO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000490; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Sulfonylureas AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092086.txt b/BAFG/MSBNK-BAFG-CSL2311092086.txt index dbdbded15d2..1d5de99dcb6 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092086.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092086.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)c1ccc(CN[S](C)(=O)=O)cc1[S](=O)(=O)NC(=O)Nc2nc(OC)cc(OC)n2 CH$IUPAC: InChI=1S/C17H21N5O9S2/c1-29-13-8-14(30-2)20-16(19-13)21-17(24)22-33(27,28)12-7-10(9-18-32(4,25)26)5-6-11(12)15(23)31-3/h5-8,18H,9H2,1-4H3,(H2,19,20,21,22,24) CH$LINK: CAS 208465-21-8 CH$LINK: INCHIKEY NIFKBBMCXCMCAO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000490; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Sulfonylureas AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092087.txt b/BAFG/MSBNK-BAFG-CSL2311092087.txt index 27346255263..4d89bf40ae7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092087.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092087.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)c1ccc(CN[S](C)(=O)=O)cc1[S](=O)(=O)NC(=O)Nc2nc(OC)cc(OC)n2 CH$IUPAC: InChI=1S/C17H21N5O9S2/c1-29-13-8-14(30-2)20-16(19-13)21-17(24)22-33(27,28)12-7-10(9-18-32(4,25)26)5-6-11(12)15(23)31-3/h5-8,18H,9H2,1-4H3,(H2,19,20,21,22,24) CH$LINK: CAS 208465-21-8 CH$LINK: INCHIKEY NIFKBBMCXCMCAO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000490; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Sulfonylureas AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092088.txt b/BAFG/MSBNK-BAFG-CSL2311092088.txt index d66e60a623c..51469bb9137 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092088.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092088.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1cc(Cl)c(cc1C(O)=O)[S](N)(=O)=O CH$IUPAC: InChI=1S/C7H7ClN2O4S/c8-4-2-5(9)3(7(11)12)1-6(4)15(10,13)14/h1-2H,9H2,(H,11,12)(H2,10,13,14) CH$LINK: CAS 3086-91-7 CH$LINK: INCHIKEY QQLJBZFXGDHSRU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092089.txt b/BAFG/MSBNK-BAFG-CSL2311092089.txt index c075f273f9f..841aa4b7d2a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092089.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092089.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1cc(Cl)c(cc1C(O)=O)[S](N)(=O)=O CH$IUPAC: InChI=1S/C7H7ClN2O4S/c8-4-2-5(9)3(7(11)12)1-6(4)15(10,13)14/h1-2H,9H2,(H,11,12)(H2,10,13,14) CH$LINK: CAS 3086-91-7 CH$LINK: INCHIKEY QQLJBZFXGDHSRU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109209.txt b/BAFG/MSBNK-BAFG-CSL231109209.txt index 89e451132f9..fac57fb13ef 100644 --- a/BAFG/MSBNK-BAFG-CSL231109209.txt +++ b/BAFG/MSBNK-BAFG-CSL231109209.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCC(C(=O)OCCCCCC)[N+](C)(C)Cc1ccccc1 CH$IUPAC: InChI=1S/C27H48NO2/c1-5-7-9-11-12-13-14-18-22-26(27(29)30-23-19-10-8-6-2)28(3,4)24-25-20-16-15-17-21-25/h15-17,20-21,26H,5-14,18-19,22-24H2,1-4H3/q+1 CH$LINK: CAS 27587-56-0 CH$LINK: INCHIKEY BDTUDUVSLLJWQK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092090.txt b/BAFG/MSBNK-BAFG-CSL2311092090.txt index 600bd7111f2..d32ff9062b7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092090.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092090.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1cc(Cl)c(cc1C(O)=O)[S](N)(=O)=O CH$IUPAC: InChI=1S/C7H7ClN2O4S/c8-4-2-5(9)3(7(11)12)1-6(4)15(10,13)14/h1-2H,9H2,(H,11,12)(H2,10,13,14) CH$LINK: CAS 3086-91-7 CH$LINK: INCHIKEY QQLJBZFXGDHSRU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092091.txt b/BAFG/MSBNK-BAFG-CSL2311092091.txt index 27ece8208d5..d6b5a8aef46 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092091.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092091.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1cc(Cl)c(cc1C(O)=O)[S](N)(=O)=O CH$IUPAC: InChI=1S/C7H7ClN2O4S/c8-4-2-5(9)3(7(11)12)1-6(4)15(10,13)14/h1-2H,9H2,(H,11,12)(H2,10,13,14) CH$LINK: CAS 3086-91-7 CH$LINK: INCHIKEY QQLJBZFXGDHSRU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092092.txt b/BAFG/MSBNK-BAFG-CSL2311092092.txt index 5330e9147b3..8be2e376cee 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092092.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092092.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1cc(Cl)c(cc1C(O)=O)[S](N)(=O)=O CH$IUPAC: InChI=1S/C7H7ClN2O4S/c8-4-2-5(9)3(7(11)12)1-6(4)15(10,13)14/h1-2H,9H2,(H,11,12)(H2,10,13,14) CH$LINK: CAS 3086-91-7 CH$LINK: INCHIKEY QQLJBZFXGDHSRU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092093.txt b/BAFG/MSBNK-BAFG-CSL2311092093.txt index ec8193f207b..1d60c9f322a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092093.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092093.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1cc(Cl)c(cc1C(O)=O)[S](N)(=O)=O CH$IUPAC: InChI=1S/C7H7ClN2O4S/c8-4-2-5(9)3(7(11)12)1-6(4)15(10,13)14/h1-2H,9H2,(H,11,12)(H2,10,13,14) CH$LINK: CAS 3086-91-7 CH$LINK: INCHIKEY QQLJBZFXGDHSRU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092094.txt b/BAFG/MSBNK-BAFG-CSL2311092094.txt index 71fc8f01402..71ca6ab23f7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092094.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092094.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1cc(Cl)c(cc1C(O)=O)[S](N)(=O)=O CH$IUPAC: InChI=1S/C7H7ClN2O4S/c8-4-2-5(9)3(7(11)12)1-6(4)15(10,13)14/h1-2H,9H2,(H,11,12)(H2,10,13,14) CH$LINK: CAS 3086-91-7 CH$LINK: INCHIKEY QQLJBZFXGDHSRU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092095.txt b/BAFG/MSBNK-BAFG-CSL2311092095.txt index c8b1f1f449a..525ae8f7807 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092095.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092095.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1cc(Cl)c(cc1C(O)=O)[S](N)(=O)=O CH$IUPAC: InChI=1S/C7H7ClN2O4S/c8-4-2-5(9)3(7(11)12)1-6(4)15(10,13)14/h1-2H,9H2,(H,11,12)(H2,10,13,14) CH$LINK: CAS 3086-91-7 CH$LINK: INCHIKEY QQLJBZFXGDHSRU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092096.txt b/BAFG/MSBNK-BAFG-CSL2311092096.txt index 77283257a3a..c24957cf9c3 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092096.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092096.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1cc(Cl)c(cc1C(O)=O)[S](N)(=O)=O CH$IUPAC: InChI=1S/C7H7ClN2O4S/c8-4-2-5(9)3(7(11)12)1-6(4)15(10,13)14/h1-2H,9H2,(H,11,12)(H2,10,13,14) CH$LINK: CAS 3086-91-7 CH$LINK: INCHIKEY QQLJBZFXGDHSRU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092097.txt b/BAFG/MSBNK-BAFG-CSL2311092097.txt index 179d8665c04..c62a786d475 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092097.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092097.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1cc(Cl)c(cc1C(O)=O)[S](N)(=O)=O CH$IUPAC: InChI=1S/C7H7ClN2O4S/c8-4-2-5(9)3(7(11)12)1-6(4)15(10,13)14/h1-2H,9H2,(H,11,12)(H2,10,13,14) CH$LINK: CAS 3086-91-7 CH$LINK: INCHIKEY QQLJBZFXGDHSRU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092098.txt b/BAFG/MSBNK-BAFG-CSL2311092098.txt index 70d3f24956a..2ad26c90149 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092098.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092098.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1cc(Cl)c(cc1C(O)=O)[S](N)(=O)=O CH$IUPAC: InChI=1S/C7H7ClN2O4S/c8-4-2-5(9)3(7(11)12)1-6(4)15(10,13)14/h1-2H,9H2,(H,11,12)(H2,10,13,14) CH$LINK: CAS 3086-91-7 CH$LINK: INCHIKEY QQLJBZFXGDHSRU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092099.txt b/BAFG/MSBNK-BAFG-CSL2311092099.txt index f18a426d569..dfe0edf9850 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092099.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092099.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1cc(Cl)c(cc1C(O)=O)[S](N)(=O)=O CH$IUPAC: InChI=1S/C7H7ClN2O4S/c8-4-2-5(9)3(7(11)12)1-6(4)15(10,13)14/h1-2H,9H2,(H,11,12)(H2,10,13,14) CH$LINK: CAS 3086-91-7 CH$LINK: INCHIKEY QQLJBZFXGDHSRU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23110921.txt b/BAFG/MSBNK-BAFG-CSL23110921.txt index 23cc410910e..153c76322fd 100644 --- a/BAFG/MSBNK-BAFG-CSL23110921.txt +++ b/BAFG/MSBNK-BAFG-CSL23110921.txt @@ -14,6 +14,7 @@ CH$SMILES: O=C(C[N+](C)(CC1=CC=CC=C1)C)NCCCCCCCCCCCCCCCC CH$IUPAC: InChI=1S/C27H48N2O/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-28-27(30)25-29(2,3)24-26-21-18-17-19-22-26/h17-19,21-22H,4-16,20,23-25H2,1-3H3/p+1 CH$LINK: CAS 194874-48-1 CH$LINK: INCHIKEY JPYMIDLPHIHRNY-UHFFFAOYSA-O +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109210.txt b/BAFG/MSBNK-BAFG-CSL231109210.txt index 37ad9f70bcc..974629274ed 100644 --- a/BAFG/MSBNK-BAFG-CSL231109210.txt +++ b/BAFG/MSBNK-BAFG-CSL231109210.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCC(C(=O)OCCCCCC)[N+](C)(C)Cc1ccccc1 CH$IUPAC: InChI=1S/C27H48NO2/c1-5-7-9-11-12-13-14-18-22-26(27(29)30-23-19-10-8-6-2)28(3,4)24-25-20-16-15-17-21-25/h15-17,20-21,26H,5-14,18-19,22-24H2,1-4H3/q+1 CH$LINK: CAS 27587-56-0 CH$LINK: INCHIKEY BDTUDUVSLLJWQK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092100.txt b/BAFG/MSBNK-BAFG-CSL2311092100.txt index 2060b0bb2d6..0696fde6923 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092100.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092100.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1cc(Cl)c(cc1C(O)=O)[S](N)(=O)=O CH$IUPAC: InChI=1S/C7H7ClN2O4S/c8-4-2-5(9)3(7(11)12)1-6(4)15(10,13)14/h1-2H,9H2,(H,11,12)(H2,10,13,14) CH$LINK: CAS 3086-91-7 CH$LINK: INCHIKEY QQLJBZFXGDHSRU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092101.txt b/BAFG/MSBNK-BAFG-CSL2311092101.txt index c2b4cca1d1f..cde6ce82d99 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092101.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092101.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1cc(Cl)c(cc1C(O)=O)[S](N)(=O)=O CH$IUPAC: InChI=1S/C7H7ClN2O4S/c8-4-2-5(9)3(7(11)12)1-6(4)15(10,13)14/h1-2H,9H2,(H,11,12)(H2,10,13,14) CH$LINK: CAS 3086-91-7 CH$LINK: INCHIKEY QQLJBZFXGDHSRU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092102.txt b/BAFG/MSBNK-BAFG-CSL2311092102.txt index a887b9ec5f7..922d515c359 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092102.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092102.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1cc(Cl)c(cc1C(O)=O)[S](N)(=O)=O CH$IUPAC: InChI=1S/C7H7ClN2O4S/c8-4-2-5(9)3(7(11)12)1-6(4)15(10,13)14/h1-2H,9H2,(H,11,12)(H2,10,13,14) CH$LINK: CAS 3086-91-7 CH$LINK: INCHIKEY QQLJBZFXGDHSRU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092103.txt b/BAFG/MSBNK-BAFG-CSL2311092103.txt index 9a50b8194a7..581167121f3 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092103.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092103.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1cc(Cl)c(cc1C(O)=O)[S](N)(=O)=O CH$IUPAC: InChI=1S/C7H7ClN2O4S/c8-4-2-5(9)3(7(11)12)1-6(4)15(10,13)14/h1-2H,9H2,(H,11,12)(H2,10,13,14) CH$LINK: CAS 3086-91-7 CH$LINK: INCHIKEY QQLJBZFXGDHSRU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092104.txt b/BAFG/MSBNK-BAFG-CSL2311092104.txt index d07b3fafa70..c4592b733ed 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092104.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092104.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C(Nc2ccc(OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)cc2)C CH$IUPAC: InChI=1S/C14H17NO8/c1-6(16)15-7-2-4-8(5-3-7)22-14-11(19)9(17)10(18)12(23-14)13(20)21/h2-5,9-12,14,17-19H,1H3,(H,15,16)(H,20,21)/t9-,10-,11+,12-,14?/m0/s1 CH$LINK: CAS 16110-10-4 CH$LINK: INCHIKEY IPROLSVTVHAQLE-ZAOAHOKWSA-N +CH$LINK: ChemOnt CHEMONTID:0000011; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbohydrates and carbohydrate conjugates AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092105.txt b/BAFG/MSBNK-BAFG-CSL2311092105.txt index 963410092de..49bbd5c44c2 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092105.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092105.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C(Nc2ccc(OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)cc2)C CH$IUPAC: InChI=1S/C14H17NO8/c1-6(16)15-7-2-4-8(5-3-7)22-14-11(19)9(17)10(18)12(23-14)13(20)21/h2-5,9-12,14,17-19H,1H3,(H,15,16)(H,20,21)/t9-,10-,11+,12-,14?/m0/s1 CH$LINK: CAS 16110-10-4 CH$LINK: INCHIKEY IPROLSVTVHAQLE-ZAOAHOKWSA-N +CH$LINK: ChemOnt CHEMONTID:0000011; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbohydrates and carbohydrate conjugates AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092106.txt b/BAFG/MSBNK-BAFG-CSL2311092106.txt index f3ab3e9b5b9..b5941cc57f6 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092106.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092106.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C(Nc2ccc(OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)cc2)C CH$IUPAC: InChI=1S/C14H17NO8/c1-6(16)15-7-2-4-8(5-3-7)22-14-11(19)9(17)10(18)12(23-14)13(20)21/h2-5,9-12,14,17-19H,1H3,(H,15,16)(H,20,21)/t9-,10-,11+,12-,14?/m0/s1 CH$LINK: CAS 16110-10-4 CH$LINK: INCHIKEY IPROLSVTVHAQLE-ZAOAHOKWSA-N +CH$LINK: ChemOnt CHEMONTID:0000011; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbohydrates and carbohydrate conjugates AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092107.txt b/BAFG/MSBNK-BAFG-CSL2311092107.txt index 0b39e56b095..cb9606aff03 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092107.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092107.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C(Nc2ccc(OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)cc2)C CH$IUPAC: InChI=1S/C14H17NO8/c1-6(16)15-7-2-4-8(5-3-7)22-14-11(19)9(17)10(18)12(23-14)13(20)21/h2-5,9-12,14,17-19H,1H3,(H,15,16)(H,20,21)/t9-,10-,11+,12-,14?/m0/s1 CH$LINK: CAS 16110-10-4 CH$LINK: INCHIKEY IPROLSVTVHAQLE-ZAOAHOKWSA-N +CH$LINK: ChemOnt CHEMONTID:0000011; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbohydrates and carbohydrate conjugates AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092108.txt b/BAFG/MSBNK-BAFG-CSL2311092108.txt index 4f361e94f7b..d47c9619a6d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092108.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092108.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C(Nc2ccc(OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)cc2)C CH$IUPAC: InChI=1S/C14H17NO8/c1-6(16)15-7-2-4-8(5-3-7)22-14-11(19)9(17)10(18)12(23-14)13(20)21/h2-5,9-12,14,17-19H,1H3,(H,15,16)(H,20,21)/t9-,10-,11+,12-,14?/m0/s1 CH$LINK: CAS 16110-10-4 CH$LINK: INCHIKEY IPROLSVTVHAQLE-ZAOAHOKWSA-N +CH$LINK: ChemOnt CHEMONTID:0000011; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbohydrates and carbohydrate conjugates AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092109.txt b/BAFG/MSBNK-BAFG-CSL2311092109.txt index 72910051b71..4197c0baf09 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092109.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092109.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C(Nc2ccc(OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)cc2)C CH$IUPAC: InChI=1S/C14H17NO8/c1-6(16)15-7-2-4-8(5-3-7)22-14-11(19)9(17)10(18)12(23-14)13(20)21/h2-5,9-12,14,17-19H,1H3,(H,15,16)(H,20,21)/t9-,10-,11+,12-,14?/m0/s1 CH$LINK: CAS 16110-10-4 CH$LINK: INCHIKEY IPROLSVTVHAQLE-ZAOAHOKWSA-N +CH$LINK: ChemOnt CHEMONTID:0000011; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbohydrates and carbohydrate conjugates AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109211.txt b/BAFG/MSBNK-BAFG-CSL231109211.txt index 7d57c2aa9c6..9b6515b4790 100644 --- a/BAFG/MSBNK-BAFG-CSL231109211.txt +++ b/BAFG/MSBNK-BAFG-CSL231109211.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCC(C(=O)OCCCCCC)[N+](C)(C)Cc1ccccc1 CH$IUPAC: InChI=1S/C27H48NO2/c1-5-7-9-11-12-13-14-18-22-26(27(29)30-23-19-10-8-6-2)28(3,4)24-25-20-16-15-17-21-25/h15-17,20-21,26H,5-14,18-19,22-24H2,1-4H3/q+1 CH$LINK: CAS 27587-56-0 CH$LINK: INCHIKEY BDTUDUVSLLJWQK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092110.txt b/BAFG/MSBNK-BAFG-CSL2311092110.txt index d9f110a281b..b9d155225f1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092110.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092110.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C(Nc2ccc(OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)cc2)C CH$IUPAC: InChI=1S/C14H17NO8/c1-6(16)15-7-2-4-8(5-3-7)22-14-11(19)9(17)10(18)12(23-14)13(20)21/h2-5,9-12,14,17-19H,1H3,(H,15,16)(H,20,21)/t9-,10-,11+,12-,14?/m0/s1 CH$LINK: CAS 16110-10-4 CH$LINK: INCHIKEY IPROLSVTVHAQLE-ZAOAHOKWSA-N +CH$LINK: ChemOnt CHEMONTID:0000011; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbohydrates and carbohydrate conjugates AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092111.txt b/BAFG/MSBNK-BAFG-CSL2311092111.txt index 0784bfb71cd..fd7b8e46696 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092111.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092111.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C(Nc2ccc(OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)cc2)C CH$IUPAC: InChI=1S/C14H17NO8/c1-6(16)15-7-2-4-8(5-3-7)22-14-11(19)9(17)10(18)12(23-14)13(20)21/h2-5,9-12,14,17-19H,1H3,(H,15,16)(H,20,21)/t9-,10-,11+,12-,14?/m0/s1 CH$LINK: CAS 16110-10-4 CH$LINK: INCHIKEY IPROLSVTVHAQLE-ZAOAHOKWSA-N +CH$LINK: ChemOnt CHEMONTID:0000011; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbohydrates and carbohydrate conjugates AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092112.txt b/BAFG/MSBNK-BAFG-CSL2311092112.txt index 379bd28f900..2a2619630bc 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092112.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092112.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C(Nc2ccc(OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)cc2)C CH$IUPAC: InChI=1S/C14H17NO8/c1-6(16)15-7-2-4-8(5-3-7)22-14-11(19)9(17)10(18)12(23-14)13(20)21/h2-5,9-12,14,17-19H,1H3,(H,15,16)(H,20,21)/t9-,10-,11+,12-,14?/m0/s1 CH$LINK: CAS 16110-10-4 CH$LINK: INCHIKEY IPROLSVTVHAQLE-ZAOAHOKWSA-N +CH$LINK: ChemOnt CHEMONTID:0000011; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbohydrates and carbohydrate conjugates AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092113.txt b/BAFG/MSBNK-BAFG-CSL2311092113.txt index 10de4bb0d7d..11f581f2b99 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092113.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092113.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C(Nc2ccc(OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)cc2)C CH$IUPAC: InChI=1S/C14H17NO8/c1-6(16)15-7-2-4-8(5-3-7)22-14-11(19)9(17)10(18)12(23-14)13(20)21/h2-5,9-12,14,17-19H,1H3,(H,15,16)(H,20,21)/t9-,10-,11+,12-,14?/m0/s1 CH$LINK: CAS 16110-10-4 CH$LINK: INCHIKEY IPROLSVTVHAQLE-ZAOAHOKWSA-N +CH$LINK: ChemOnt CHEMONTID:0000011; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbohydrates and carbohydrate conjugates AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092114.txt b/BAFG/MSBNK-BAFG-CSL2311092114.txt index 9a4b1947440..6bcc70b1887 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092114.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092114.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C(Nc2ccc(OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)cc2)C CH$IUPAC: InChI=1S/C14H17NO8/c1-6(16)15-7-2-4-8(5-3-7)22-14-11(19)9(17)10(18)12(23-14)13(20)21/h2-5,9-12,14,17-19H,1H3,(H,15,16)(H,20,21)/t9-,10-,11+,12-,14?/m0/s1 CH$LINK: CAS 16110-10-4 CH$LINK: INCHIKEY IPROLSVTVHAQLE-ZAOAHOKWSA-N +CH$LINK: ChemOnt CHEMONTID:0000011; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbohydrates and carbohydrate conjugates AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092115.txt b/BAFG/MSBNK-BAFG-CSL2311092115.txt index aa122341cf5..4933f289415 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092115.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092115.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C(Nc2ccc(OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)cc2)C CH$IUPAC: InChI=1S/C14H17NO8/c1-6(16)15-7-2-4-8(5-3-7)22-14-11(19)9(17)10(18)12(23-14)13(20)21/h2-5,9-12,14,17-19H,1H3,(H,15,16)(H,20,21)/t9-,10-,11+,12-,14?/m0/s1 CH$LINK: CAS 16110-10-4 CH$LINK: INCHIKEY IPROLSVTVHAQLE-ZAOAHOKWSA-N +CH$LINK: ChemOnt CHEMONTID:0000011; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbohydrates and carbohydrate conjugates AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092116.txt b/BAFG/MSBNK-BAFG-CSL2311092116.txt index d6e17f2f918..16a19205d57 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092116.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092116.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C(Nc2ccc(OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)cc2)C CH$IUPAC: InChI=1S/C14H17NO8/c1-6(16)15-7-2-4-8(5-3-7)22-14-11(19)9(17)10(18)12(23-14)13(20)21/h2-5,9-12,14,17-19H,1H3,(H,15,16)(H,20,21)/t9-,10-,11+,12-,14?/m0/s1 CH$LINK: CAS 16110-10-4 CH$LINK: INCHIKEY IPROLSVTVHAQLE-ZAOAHOKWSA-N +CH$LINK: ChemOnt CHEMONTID:0000011; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbohydrates and carbohydrate conjugates AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092117.txt b/BAFG/MSBNK-BAFG-CSL2311092117.txt index cae026b045a..8e90570f1c7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092117.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092117.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C(Nc2ccc(OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)cc2)C CH$IUPAC: InChI=1S/C14H17NO8/c1-6(16)15-7-2-4-8(5-3-7)22-14-11(19)9(17)10(18)12(23-14)13(20)21/h2-5,9-12,14,17-19H,1H3,(H,15,16)(H,20,21)/t9-,10-,11+,12-,14?/m0/s1 CH$LINK: CAS 16110-10-4 CH$LINK: INCHIKEY IPROLSVTVHAQLE-ZAOAHOKWSA-N +CH$LINK: ChemOnt CHEMONTID:0000011; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbohydrates and carbohydrate conjugates AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092118.txt b/BAFG/MSBNK-BAFG-CSL2311092118.txt index c1431476378..7150b2b29da 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092118.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092118.txt @@ -15,6 +15,7 @@ CH$SMILES: [O-][N+](=O)NC1=NCCN1Cc2ccc(Cl)nc2 CH$IUPAC: InChI=1S/C9H10ClN5O2/c10-8-2-1-7(5-12-8)6-14-4-3-11-9(14)13-15(16)17/h1-2,5H,3-4,6H2,(H,11,13) CH$LINK: CAS 138261-41-3 CH$LINK: INCHIKEY YWTYJOPNNQFBPC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000375; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Guanidines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092119.txt b/BAFG/MSBNK-BAFG-CSL2311092119.txt index eb08e00bfdf..dc816ee42a7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092119.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092119.txt @@ -15,6 +15,7 @@ CH$SMILES: [O-][N+](=O)NC1=NCCN1Cc2ccc(Cl)nc2 CH$IUPAC: InChI=1S/C9H10ClN5O2/c10-8-2-1-7(5-12-8)6-14-4-3-11-9(14)13-15(16)17/h1-2,5H,3-4,6H2,(H,11,13) CH$LINK: CAS 138261-41-3 CH$LINK: INCHIKEY YWTYJOPNNQFBPC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000375; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Guanidines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109212.txt b/BAFG/MSBNK-BAFG-CSL231109212.txt index c1bfd23a289..71c77b19bb0 100644 --- a/BAFG/MSBNK-BAFG-CSL231109212.txt +++ b/BAFG/MSBNK-BAFG-CSL231109212.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCC(C(=O)OCCCCCC)[N+](C)(C)Cc1ccccc1 CH$IUPAC: InChI=1S/C27H48NO2/c1-5-7-9-11-12-13-14-18-22-26(27(29)30-23-19-10-8-6-2)28(3,4)24-25-20-16-15-17-21-25/h15-17,20-21,26H,5-14,18-19,22-24H2,1-4H3/q+1 CH$LINK: CAS 27587-56-0 CH$LINK: INCHIKEY BDTUDUVSLLJWQK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092120.txt b/BAFG/MSBNK-BAFG-CSL2311092120.txt index b9972350b88..4a78485ab35 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092120.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092120.txt @@ -15,6 +15,7 @@ CH$SMILES: [O-][N+](=O)NC1=NCCN1Cc2ccc(Cl)nc2 CH$IUPAC: InChI=1S/C9H10ClN5O2/c10-8-2-1-7(5-12-8)6-14-4-3-11-9(14)13-15(16)17/h1-2,5H,3-4,6H2,(H,11,13) CH$LINK: CAS 138261-41-3 CH$LINK: INCHIKEY YWTYJOPNNQFBPC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000375; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Guanidines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092121.txt b/BAFG/MSBNK-BAFG-CSL2311092121.txt index 5893fe36452..aafeb58fba4 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092121.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092121.txt @@ -15,6 +15,7 @@ CH$SMILES: [O-][N+](=O)NC1=NCCN1Cc2ccc(Cl)nc2 CH$IUPAC: InChI=1S/C9H10ClN5O2/c10-8-2-1-7(5-12-8)6-14-4-3-11-9(14)13-15(16)17/h1-2,5H,3-4,6H2,(H,11,13) CH$LINK: CAS 138261-41-3 CH$LINK: INCHIKEY YWTYJOPNNQFBPC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000375; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Guanidines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092122.txt b/BAFG/MSBNK-BAFG-CSL2311092122.txt index 8609d081b22..8e650c0ed76 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092122.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092122.txt @@ -15,6 +15,7 @@ CH$SMILES: [O-][N+](=O)NC1=NCCN1Cc2ccc(Cl)nc2 CH$IUPAC: InChI=1S/C9H10ClN5O2/c10-8-2-1-7(5-12-8)6-14-4-3-11-9(14)13-15(16)17/h1-2,5H,3-4,6H2,(H,11,13) CH$LINK: CAS 138261-41-3 CH$LINK: INCHIKEY YWTYJOPNNQFBPC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000375; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Guanidines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092123.txt b/BAFG/MSBNK-BAFG-CSL2311092123.txt index 173de6a2a8b..ceb2f35aefc 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092123.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092123.txt @@ -15,6 +15,7 @@ CH$SMILES: [O-][N+](=O)NC1=NCCN1Cc2ccc(Cl)nc2 CH$IUPAC: InChI=1S/C9H10ClN5O2/c10-8-2-1-7(5-12-8)6-14-4-3-11-9(14)13-15(16)17/h1-2,5H,3-4,6H2,(H,11,13) CH$LINK: CAS 138261-41-3 CH$LINK: INCHIKEY YWTYJOPNNQFBPC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000375; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Guanidines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092124.txt b/BAFG/MSBNK-BAFG-CSL2311092124.txt index 32ce9b9ff7c..c17e79a9bc5 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092124.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092124.txt @@ -15,6 +15,7 @@ CH$SMILES: [O-][N+](=O)NC1=NCCN1Cc2ccc(Cl)nc2 CH$IUPAC: InChI=1S/C9H10ClN5O2/c10-8-2-1-7(5-12-8)6-14-4-3-11-9(14)13-15(16)17/h1-2,5H,3-4,6H2,(H,11,13) CH$LINK: CAS 138261-41-3 CH$LINK: INCHIKEY YWTYJOPNNQFBPC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000375; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Guanidines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092125.txt b/BAFG/MSBNK-BAFG-CSL2311092125.txt index 2153b4f8e12..6c0a443b0cc 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092125.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092125.txt @@ -15,6 +15,7 @@ CH$SMILES: [O-][N+](=O)NC1=NCCN1Cc2ccc(Cl)nc2 CH$IUPAC: InChI=1S/C9H10ClN5O2/c10-8-2-1-7(5-12-8)6-14-4-3-11-9(14)13-15(16)17/h1-2,5H,3-4,6H2,(H,11,13) CH$LINK: CAS 138261-41-3 CH$LINK: INCHIKEY YWTYJOPNNQFBPC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000375; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Guanidines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092126.txt b/BAFG/MSBNK-BAFG-CSL2311092126.txt index 7b30b93f19a..931ba98e3e3 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092126.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092126.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(O)(C[S](=O)(=O)c1ccc(F)cc1)C(=O)Nc2ccc(C#N)c(c2)C(F)(F)F CH$IUPAC: InChI=1S/C18H14F4N2O4S/c1-17(26,10-29(27,28)14-6-3-12(19)4-7-14)16(25)24-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25) CH$LINK: CAS 90357-06-5 CH$LINK: INCHIKEY LKJPYSCBVHEWIU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004551; Organic compounds; Benzenoids; Benzene and substituted derivatives; Trifluoromethylbenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092127.txt b/BAFG/MSBNK-BAFG-CSL2311092127.txt index dca66248a64..85c2f844135 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092127.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092127.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(O)(C[S](=O)(=O)c1ccc(F)cc1)C(=O)Nc2ccc(C#N)c(c2)C(F)(F)F CH$IUPAC: InChI=1S/C18H14F4N2O4S/c1-17(26,10-29(27,28)14-6-3-12(19)4-7-14)16(25)24-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25) CH$LINK: CAS 90357-06-5 CH$LINK: INCHIKEY LKJPYSCBVHEWIU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004551; Organic compounds; Benzenoids; Benzene and substituted derivatives; Trifluoromethylbenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092128.txt b/BAFG/MSBNK-BAFG-CSL2311092128.txt index 44a389212bb..e425b9b85e4 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092128.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092128.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(O)(C[S](=O)(=O)c1ccc(F)cc1)C(=O)Nc2ccc(C#N)c(c2)C(F)(F)F CH$IUPAC: InChI=1S/C18H14F4N2O4S/c1-17(26,10-29(27,28)14-6-3-12(19)4-7-14)16(25)24-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25) CH$LINK: CAS 90357-06-5 CH$LINK: INCHIKEY LKJPYSCBVHEWIU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004551; Organic compounds; Benzenoids; Benzene and substituted derivatives; Trifluoromethylbenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092129.txt b/BAFG/MSBNK-BAFG-CSL2311092129.txt index e7838014538..3ff84b7fc42 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092129.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092129.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(O)(C[S](=O)(=O)c1ccc(F)cc1)C(=O)Nc2ccc(C#N)c(c2)C(F)(F)F CH$IUPAC: InChI=1S/C18H14F4N2O4S/c1-17(26,10-29(27,28)14-6-3-12(19)4-7-14)16(25)24-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25) CH$LINK: CAS 90357-06-5 CH$LINK: INCHIKEY LKJPYSCBVHEWIU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004551; Organic compounds; Benzenoids; Benzene and substituted derivatives; Trifluoromethylbenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109213.txt b/BAFG/MSBNK-BAFG-CSL231109213.txt index aeb992e7f3b..a78ba034a1b 100644 --- a/BAFG/MSBNK-BAFG-CSL231109213.txt +++ b/BAFG/MSBNK-BAFG-CSL231109213.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCC(C(=O)OCCCCCC)[N+](C)(C)Cc1ccccc1 CH$IUPAC: InChI=1S/C27H48NO2/c1-5-7-9-11-12-13-14-18-22-26(27(29)30-23-19-10-8-6-2)28(3,4)24-25-20-16-15-17-21-25/h15-17,20-21,26H,5-14,18-19,22-24H2,1-4H3/q+1 CH$LINK: CAS 27587-56-0 CH$LINK: INCHIKEY BDTUDUVSLLJWQK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092130.txt b/BAFG/MSBNK-BAFG-CSL2311092130.txt index ce123a454c2..55f325bf652 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092130.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092130.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(O)(C[S](=O)(=O)c1ccc(F)cc1)C(=O)Nc2ccc(C#N)c(c2)C(F)(F)F CH$IUPAC: InChI=1S/C18H14F4N2O4S/c1-17(26,10-29(27,28)14-6-3-12(19)4-7-14)16(25)24-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25) CH$LINK: CAS 90357-06-5 CH$LINK: INCHIKEY LKJPYSCBVHEWIU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004551; Organic compounds; Benzenoids; Benzene and substituted derivatives; Trifluoromethylbenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092131.txt b/BAFG/MSBNK-BAFG-CSL2311092131.txt index 9dd2721cd58..0ca0f567bd5 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092131.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092131.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(O)(C[S](=O)(=O)c1ccc(F)cc1)C(=O)Nc2ccc(C#N)c(c2)C(F)(F)F CH$IUPAC: InChI=1S/C18H14F4N2O4S/c1-17(26,10-29(27,28)14-6-3-12(19)4-7-14)16(25)24-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25) CH$LINK: CAS 90357-06-5 CH$LINK: INCHIKEY LKJPYSCBVHEWIU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004551; Organic compounds; Benzenoids; Benzene and substituted derivatives; Trifluoromethylbenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092132.txt b/BAFG/MSBNK-BAFG-CSL2311092132.txt index e0abc59cc70..19b8f2eb5a6 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092132.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092132.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(O)(C[S](=O)(=O)c1ccc(F)cc1)C(=O)Nc2ccc(C#N)c(c2)C(F)(F)F CH$IUPAC: InChI=1S/C18H14F4N2O4S/c1-17(26,10-29(27,28)14-6-3-12(19)4-7-14)16(25)24-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25) CH$LINK: CAS 90357-06-5 CH$LINK: INCHIKEY LKJPYSCBVHEWIU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004551; Organic compounds; Benzenoids; Benzene and substituted derivatives; Trifluoromethylbenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092133.txt b/BAFG/MSBNK-BAFG-CSL2311092133.txt index 90fa8793a49..a24a635be61 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092133.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092133.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(O)(C[S](=O)(=O)c1ccc(F)cc1)C(=O)Nc2ccc(C#N)c(c2)C(F)(F)F CH$IUPAC: InChI=1S/C18H14F4N2O4S/c1-17(26,10-29(27,28)14-6-3-12(19)4-7-14)16(25)24-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25) CH$LINK: CAS 90357-06-5 CH$LINK: INCHIKEY LKJPYSCBVHEWIU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004551; Organic compounds; Benzenoids; Benzene and substituted derivatives; Trifluoromethylbenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092134.txt b/BAFG/MSBNK-BAFG-CSL2311092134.txt index fad2a2ad77e..d5936217c0c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092134.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092134.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(O)(C[S](=O)(=O)c1ccc(F)cc1)C(=O)Nc2ccc(C#N)c(c2)C(F)(F)F CH$IUPAC: InChI=1S/C18H14F4N2O4S/c1-17(26,10-29(27,28)14-6-3-12(19)4-7-14)16(25)24-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25) CH$LINK: CAS 90357-06-5 CH$LINK: INCHIKEY LKJPYSCBVHEWIU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004551; Organic compounds; Benzenoids; Benzene and substituted derivatives; Trifluoromethylbenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092135.txt b/BAFG/MSBNK-BAFG-CSL2311092135.txt index f5728789ff1..fffebf8f761 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092135.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092135.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(O)(C[S](=O)(=O)c1ccc(F)cc1)C(=O)Nc2ccc(C#N)c(c2)C(F)(F)F CH$IUPAC: InChI=1S/C18H14F4N2O4S/c1-17(26,10-29(27,28)14-6-3-12(19)4-7-14)16(25)24-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25) CH$LINK: CAS 90357-06-5 CH$LINK: INCHIKEY LKJPYSCBVHEWIU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004551; Organic compounds; Benzenoids; Benzene and substituted derivatives; Trifluoromethylbenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092136.txt b/BAFG/MSBNK-BAFG-CSL2311092136.txt index cfa6856ce29..d636c601ed7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092136.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092136.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(O)(C[S](=O)(=O)c1ccc(F)cc1)C(=O)Nc2ccc(C#N)c(c2)C(F)(F)F CH$IUPAC: InChI=1S/C18H14F4N2O4S/c1-17(26,10-29(27,28)14-6-3-12(19)4-7-14)16(25)24-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25) CH$LINK: CAS 90357-06-5 CH$LINK: INCHIKEY LKJPYSCBVHEWIU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004551; Organic compounds; Benzenoids; Benzene and substituted derivatives; Trifluoromethylbenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092137.txt b/BAFG/MSBNK-BAFG-CSL2311092137.txt index 4acf701c264..7b5d545774b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092137.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092137.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(O)(C[S](=O)(=O)c1ccc(F)cc1)C(=O)Nc2ccc(C#N)c(c2)C(F)(F)F CH$IUPAC: InChI=1S/C18H14F4N2O4S/c1-17(26,10-29(27,28)14-6-3-12(19)4-7-14)16(25)24-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25) CH$LINK: CAS 90357-06-5 CH$LINK: INCHIKEY LKJPYSCBVHEWIU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004551; Organic compounds; Benzenoids; Benzene and substituted derivatives; Trifluoromethylbenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092138.txt b/BAFG/MSBNK-BAFG-CSL2311092138.txt index 7ce6a438928..c0708603ec7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092138.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092138.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(O)(C[S](=O)(=O)c1ccc(F)cc1)C(=O)Nc2ccc(C#N)c(c2)C(F)(F)F CH$IUPAC: InChI=1S/C18H14F4N2O4S/c1-17(26,10-29(27,28)14-6-3-12(19)4-7-14)16(25)24-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25) CH$LINK: CAS 90357-06-5 CH$LINK: INCHIKEY LKJPYSCBVHEWIU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004551; Organic compounds; Benzenoids; Benzene and substituted derivatives; Trifluoromethylbenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092139.txt b/BAFG/MSBNK-BAFG-CSL2311092139.txt index 10b4aaf2a1d..7490a296fcd 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092139.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092139.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(O)(C[S](=O)(=O)c1ccc(F)cc1)C(=O)Nc2ccc(C#N)c(c2)C(F)(F)F CH$IUPAC: InChI=1S/C18H14F4N2O4S/c1-17(26,10-29(27,28)14-6-3-12(19)4-7-14)16(25)24-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25) CH$LINK: CAS 90357-06-5 CH$LINK: INCHIKEY LKJPYSCBVHEWIU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004551; Organic compounds; Benzenoids; Benzene and substituted derivatives; Trifluoromethylbenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109214.txt b/BAFG/MSBNK-BAFG-CSL231109214.txt index 713b42db174..59c62441131 100644 --- a/BAFG/MSBNK-BAFG-CSL231109214.txt +++ b/BAFG/MSBNK-BAFG-CSL231109214.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCC(C(=O)OCCCCCC)[N+](C)(C)Cc1ccccc1 CH$IUPAC: InChI=1S/C27H48NO2/c1-5-7-9-11-12-13-14-18-22-26(27(29)30-23-19-10-8-6-2)28(3,4)24-25-20-16-15-17-21-25/h15-17,20-21,26H,5-14,18-19,22-24H2,1-4H3/q+1 CH$LINK: CAS 27587-56-0 CH$LINK: INCHIKEY BDTUDUVSLLJWQK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092140.txt b/BAFG/MSBNK-BAFG-CSL2311092140.txt index b1727166f57..d64ffc31c3d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092140.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092140.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(O)(C[S](=O)(=O)c1ccc(F)cc1)C(=O)Nc2ccc(C#N)c(c2)C(F)(F)F CH$IUPAC: InChI=1S/C18H14F4N2O4S/c1-17(26,10-29(27,28)14-6-3-12(19)4-7-14)16(25)24-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25) CH$LINK: CAS 90357-06-5 CH$LINK: INCHIKEY LKJPYSCBVHEWIU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004551; Organic compounds; Benzenoids; Benzene and substituted derivatives; Trifluoromethylbenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092141.txt b/BAFG/MSBNK-BAFG-CSL2311092141.txt index d01238e596a..b0e74357053 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092141.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092141.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(O)(C[S](=O)(=O)c1ccc(F)cc1)C(=O)Nc2ccc(C#N)c(c2)C(F)(F)F CH$IUPAC: InChI=1S/C18H14F4N2O4S/c1-17(26,10-29(27,28)14-6-3-12(19)4-7-14)16(25)24-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25) CH$LINK: CAS 90357-06-5 CH$LINK: INCHIKEY LKJPYSCBVHEWIU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004551; Organic compounds; Benzenoids; Benzene and substituted derivatives; Trifluoromethylbenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092142.txt b/BAFG/MSBNK-BAFG-CSL2311092142.txt index 32da32d7f7d..164808b20eb 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092142.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092142.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(Cc1cnc2nc(N)nc(N)c2n1)c3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O CH$IUPAC: InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27) CH$LINK: CAS 60388-53-6 CH$LINK: INCHIKEY FBOZXECLQNJBKD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000110; Organic compounds; Organoheterocyclic compounds; Pteridines and derivatives; Pterins and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092143.txt b/BAFG/MSBNK-BAFG-CSL2311092143.txt index 52b75cc340c..bb12f012b13 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092143.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092143.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(Cc1cnc2nc(N)nc(N)c2n1)c3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O CH$IUPAC: InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27) CH$LINK: CAS 60388-53-6 CH$LINK: INCHIKEY FBOZXECLQNJBKD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000110; Organic compounds; Organoheterocyclic compounds; Pteridines and derivatives; Pterins and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092144.txt b/BAFG/MSBNK-BAFG-CSL2311092144.txt index 0c7a17fdb23..7d9a49231e2 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092144.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092144.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(Cc1cnc2nc(N)nc(N)c2n1)c3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O CH$IUPAC: InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27) CH$LINK: CAS 60388-53-6 CH$LINK: INCHIKEY FBOZXECLQNJBKD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000110; Organic compounds; Organoheterocyclic compounds; Pteridines and derivatives; Pterins and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092145.txt b/BAFG/MSBNK-BAFG-CSL2311092145.txt index 502f1bc1a1d..74abb6a7a51 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092145.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092145.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(Cc1cnc2nc(N)nc(N)c2n1)c3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O CH$IUPAC: InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27) CH$LINK: CAS 60388-53-6 CH$LINK: INCHIKEY FBOZXECLQNJBKD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000110; Organic compounds; Organoheterocyclic compounds; Pteridines and derivatives; Pterins and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092146.txt b/BAFG/MSBNK-BAFG-CSL2311092146.txt index 447af5b3247..9ee4801573e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092146.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092146.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(Cc1cnc2nc(N)nc(N)c2n1)c3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O CH$IUPAC: InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27) CH$LINK: CAS 60388-53-6 CH$LINK: INCHIKEY FBOZXECLQNJBKD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000110; Organic compounds; Organoheterocyclic compounds; Pteridines and derivatives; Pterins and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092147.txt b/BAFG/MSBNK-BAFG-CSL2311092147.txt index d13e4a30452..23f385df903 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092147.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092147.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(Cc1cnc2nc(N)nc(N)c2n1)c3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O CH$IUPAC: InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27) CH$LINK: CAS 60388-53-6 CH$LINK: INCHIKEY FBOZXECLQNJBKD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000110; Organic compounds; Organoheterocyclic compounds; Pteridines and derivatives; Pterins and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092148.txt b/BAFG/MSBNK-BAFG-CSL2311092148.txt index 0559920cc33..ddd43340f10 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092148.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092148.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(Cc1cnc2nc(N)nc(N)c2n1)c3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O CH$IUPAC: InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27) CH$LINK: CAS 60388-53-6 CH$LINK: INCHIKEY FBOZXECLQNJBKD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000110; Organic compounds; Organoheterocyclic compounds; Pteridines and derivatives; Pterins and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092149.txt b/BAFG/MSBNK-BAFG-CSL2311092149.txt index debee2abc72..73b792fabc6 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092149.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092149.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(Cc1cnc2nc(N)nc(N)c2n1)c3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O CH$IUPAC: InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27) CH$LINK: CAS 60388-53-6 CH$LINK: INCHIKEY FBOZXECLQNJBKD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000110; Organic compounds; Organoheterocyclic compounds; Pteridines and derivatives; Pterins and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109215.txt b/BAFG/MSBNK-BAFG-CSL231109215.txt index 106942c889f..827249c7937 100644 --- a/BAFG/MSBNK-BAFG-CSL231109215.txt +++ b/BAFG/MSBNK-BAFG-CSL231109215.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCC CH$IUPAC: InChI=1S/C26H56N/c1-5-7-9-11-13-15-17-19-21-23-25-27(3,4)26-24-22-20-18-16-14-12-10-8-6-2/h5-26H2,1-4H3/q+1 CH$LINK: CAS 13146-86-6 CH$LINK: INCHIKEY QQJDHWMADUVRDL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092150.txt b/BAFG/MSBNK-BAFG-CSL2311092150.txt index 5f88f560a12..05fe6769ccb 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092150.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092150.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(Cc1cnc2nc(N)nc(N)c2n1)c3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O CH$IUPAC: InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27) CH$LINK: CAS 60388-53-6 CH$LINK: INCHIKEY FBOZXECLQNJBKD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000110; Organic compounds; Organoheterocyclic compounds; Pteridines and derivatives; Pterins and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092151.txt b/BAFG/MSBNK-BAFG-CSL2311092151.txt index 902196e75e8..f33a5378395 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092151.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092151.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(Cc1cnc2nc(N)nc(N)c2n1)c3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O CH$IUPAC: InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27) CH$LINK: CAS 60388-53-6 CH$LINK: INCHIKEY FBOZXECLQNJBKD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000110; Organic compounds; Organoheterocyclic compounds; Pteridines and derivatives; Pterins and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092152.txt b/BAFG/MSBNK-BAFG-CSL2311092152.txt index e1a1af81204..59cdfdd2f1d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092152.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092152.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(Cc1cnc2nc(N)nc(N)c2n1)c3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O CH$IUPAC: InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27) CH$LINK: CAS 60388-53-6 CH$LINK: INCHIKEY FBOZXECLQNJBKD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000110; Organic compounds; Organoheterocyclic compounds; Pteridines and derivatives; Pterins and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092153.txt b/BAFG/MSBNK-BAFG-CSL2311092153.txt index b61d6a14658..811b8ce6431 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092153.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092153.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(Cc1cnc2nc(N)nc(N)c2n1)c3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O CH$IUPAC: InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27) CH$LINK: CAS 60388-53-6 CH$LINK: INCHIKEY FBOZXECLQNJBKD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000110; Organic compounds; Organoheterocyclic compounds; Pteridines and derivatives; Pterins and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092154.txt b/BAFG/MSBNK-BAFG-CSL2311092154.txt index 41891bc8786..632bd5d41d5 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092154.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092154.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(Cc1cnc2nc(N)nc(N)c2n1)c3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O CH$IUPAC: InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27) CH$LINK: CAS 60388-53-6 CH$LINK: INCHIKEY FBOZXECLQNJBKD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000110; Organic compounds; Organoheterocyclic compounds; Pteridines and derivatives; Pterins and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092155.txt b/BAFG/MSBNK-BAFG-CSL2311092155.txt index 1abc39796be..4e2be4f0b86 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092155.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092155.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(cc1)C2=COc3cc(O)ccc3C2=O CH$IUPAC: InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H CH$LINK: CAS 486-66-8 CH$LINK: INCHIKEY ZQSIJRDFPHDXIC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002901; Organic compounds; Phenylpropanoids and polyketides; Isoflavonoids; Isoflav-2-enes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092156.txt b/BAFG/MSBNK-BAFG-CSL2311092156.txt index fb9646743d0..a960f9601f5 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092156.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092156.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(cc1)C2=COc3cc(O)ccc3C2=O CH$IUPAC: InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H CH$LINK: CAS 486-66-8 CH$LINK: INCHIKEY ZQSIJRDFPHDXIC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002901; Organic compounds; Phenylpropanoids and polyketides; Isoflavonoids; Isoflav-2-enes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092157.txt b/BAFG/MSBNK-BAFG-CSL2311092157.txt index 4482e899ec6..fcb78a167a8 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092157.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092157.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(cc1)C2=COc3cc(O)ccc3C2=O CH$IUPAC: InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H CH$LINK: CAS 486-66-8 CH$LINK: INCHIKEY ZQSIJRDFPHDXIC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002901; Organic compounds; Phenylpropanoids and polyketides; Isoflavonoids; Isoflav-2-enes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092158.txt b/BAFG/MSBNK-BAFG-CSL2311092158.txt index 62a43dc5bcc..ab64fcf5ade 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092158.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092158.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(cc1)C2=COc3cc(O)ccc3C2=O CH$IUPAC: InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H CH$LINK: CAS 486-66-8 CH$LINK: INCHIKEY ZQSIJRDFPHDXIC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002901; Organic compounds; Phenylpropanoids and polyketides; Isoflavonoids; Isoflav-2-enes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092159.txt b/BAFG/MSBNK-BAFG-CSL2311092159.txt index 1ad53b9234d..690d6e15ebb 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092159.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092159.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(cc1)C2=COc3cc(O)ccc3C2=O CH$IUPAC: InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H CH$LINK: CAS 486-66-8 CH$LINK: INCHIKEY ZQSIJRDFPHDXIC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002901; Organic compounds; Phenylpropanoids and polyketides; Isoflavonoids; Isoflav-2-enes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109216.txt b/BAFG/MSBNK-BAFG-CSL231109216.txt index d157aa006b5..24b19822440 100644 --- a/BAFG/MSBNK-BAFG-CSL231109216.txt +++ b/BAFG/MSBNK-BAFG-CSL231109216.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCC CH$IUPAC: InChI=1S/C26H56N/c1-5-7-9-11-13-15-17-19-21-23-25-27(3,4)26-24-22-20-18-16-14-12-10-8-6-2/h5-26H2,1-4H3/q+1 CH$LINK: CAS 13146-86-6 CH$LINK: INCHIKEY QQJDHWMADUVRDL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092160.txt b/BAFG/MSBNK-BAFG-CSL2311092160.txt index 2892f83895b..16bb5340a62 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092160.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092160.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(cc1)C2=COc3cc(O)ccc3C2=O CH$IUPAC: InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H CH$LINK: CAS 486-66-8 CH$LINK: INCHIKEY ZQSIJRDFPHDXIC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002901; Organic compounds; Phenylpropanoids and polyketides; Isoflavonoids; Isoflav-2-enes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092161.txt b/BAFG/MSBNK-BAFG-CSL2311092161.txt index cb82223e2d0..6708f3fcdd7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092161.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092161.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(cc1)C2=COc3cc(O)ccc3C2=O CH$IUPAC: InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H CH$LINK: CAS 486-66-8 CH$LINK: INCHIKEY ZQSIJRDFPHDXIC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002901; Organic compounds; Phenylpropanoids and polyketides; Isoflavonoids; Isoflav-2-enes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092162.txt b/BAFG/MSBNK-BAFG-CSL2311092162.txt index 174238393f2..d4a4c244b38 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092162.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092162.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(cc1)C2=COc3cc(O)ccc3C2=O CH$IUPAC: InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H CH$LINK: CAS 486-66-8 CH$LINK: INCHIKEY ZQSIJRDFPHDXIC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002901; Organic compounds; Phenylpropanoids and polyketides; Isoflavonoids; Isoflav-2-enes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092163.txt b/BAFG/MSBNK-BAFG-CSL2311092163.txt index 81a01c276e1..164e8522e23 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092163.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092163.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(cc1)C2=COc3cc(O)ccc3C2=O CH$IUPAC: InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H CH$LINK: CAS 486-66-8 CH$LINK: INCHIKEY ZQSIJRDFPHDXIC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002901; Organic compounds; Phenylpropanoids and polyketides; Isoflavonoids; Isoflav-2-enes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092164.txt b/BAFG/MSBNK-BAFG-CSL2311092164.txt index d4d59438c0f..15c8eb51bdd 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092164.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092164.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(cc1)C2=COc3cc(O)ccc3C2=O CH$IUPAC: InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H CH$LINK: CAS 486-66-8 CH$LINK: INCHIKEY ZQSIJRDFPHDXIC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002901; Organic compounds; Phenylpropanoids and polyketides; Isoflavonoids; Isoflav-2-enes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092165.txt b/BAFG/MSBNK-BAFG-CSL2311092165.txt index a5c5002e9d6..520d9de941a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092165.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092165.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(cc1)C2=COc3cc(O)ccc3C2=O CH$IUPAC: InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H CH$LINK: CAS 486-66-8 CH$LINK: INCHIKEY ZQSIJRDFPHDXIC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002901; Organic compounds; Phenylpropanoids and polyketides; Isoflavonoids; Isoflav-2-enes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092166.txt b/BAFG/MSBNK-BAFG-CSL2311092166.txt index 609a5d91352..cfa02427983 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092166.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092166.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(cc1)C2=COc3cc(O)ccc3C2=O CH$IUPAC: InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H CH$LINK: CAS 486-66-8 CH$LINK: INCHIKEY ZQSIJRDFPHDXIC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002901; Organic compounds; Phenylpropanoids and polyketides; Isoflavonoids; Isoflav-2-enes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092167.txt b/BAFG/MSBNK-BAFG-CSL2311092167.txt index 1c5a30b6620..f98c484afb9 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092167.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092167.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(cc1)C2=COc3cc(O)ccc3C2=O CH$IUPAC: InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H CH$LINK: CAS 486-66-8 CH$LINK: INCHIKEY ZQSIJRDFPHDXIC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002901; Organic compounds; Phenylpropanoids and polyketides; Isoflavonoids; Isoflav-2-enes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092168.txt b/BAFG/MSBNK-BAFG-CSL2311092168.txt index ca87c9c0a5d..cfba36f8e2c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092168.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092168.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(cc1)C2=COc3cc(O)ccc3C2=O CH$IUPAC: InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H CH$LINK: CAS 486-66-8 CH$LINK: INCHIKEY ZQSIJRDFPHDXIC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002901; Organic compounds; Phenylpropanoids and polyketides; Isoflavonoids; Isoflav-2-enes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092169.txt b/BAFG/MSBNK-BAFG-CSL2311092169.txt index 5e386738169..f88331b0d73 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092169.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092169.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(cc1)C2=COc3cc(O)ccc3C2=O CH$IUPAC: InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H CH$LINK: CAS 486-66-8 CH$LINK: INCHIKEY ZQSIJRDFPHDXIC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002901; Organic compounds; Phenylpropanoids and polyketides; Isoflavonoids; Isoflav-2-enes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109217.txt b/BAFG/MSBNK-BAFG-CSL231109217.txt index 647067d462b..01d803c0cbb 100644 --- a/BAFG/MSBNK-BAFG-CSL231109217.txt +++ b/BAFG/MSBNK-BAFG-CSL231109217.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCC CH$IUPAC: InChI=1S/C26H56N/c1-5-7-9-11-13-15-17-19-21-23-25-27(3,4)26-24-22-20-18-16-14-12-10-8-6-2/h5-26H2,1-4H3/q+1 CH$LINK: CAS 13146-86-6 CH$LINK: INCHIKEY QQJDHWMADUVRDL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092170.txt b/BAFG/MSBNK-BAFG-CSL2311092170.txt index a02f76bf36e..8be53a33d0d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092170.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092170.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(cc1)C2=COc3cc(O)ccc3C2=O CH$IUPAC: InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H CH$LINK: CAS 486-66-8 CH$LINK: INCHIKEY ZQSIJRDFPHDXIC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002901; Organic compounds; Phenylpropanoids and polyketides; Isoflavonoids; Isoflav-2-enes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092171.txt b/BAFG/MSBNK-BAFG-CSL2311092171.txt index 45fadfc18c0..a08a8837926 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092171.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092171.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC(=O)Nc1ccc(OCC(O)CNC(C)C)c(c1)C(C)=O CH$IUPAC: InChI=1S/C18H28N2O4/c1-5-6-18(23)20-14-7-8-17(16(9-14)13(4)21)24-11-15(22)10-19-12(2)3/h7-9,12,15,19,22H,5-6,10-11H2,1-4H3,(H,20,23) CH$LINK: CAS 37517-30-9 CH$LINK: INCHIKEY GOEMGAFJFRBGGG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092172.txt b/BAFG/MSBNK-BAFG-CSL2311092172.txt index a76a24f1e95..3e8edc15e47 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092172.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092172.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC(=O)Nc1ccc(OCC(O)CNC(C)C)c(c1)C(C)=O CH$IUPAC: InChI=1S/C18H28N2O4/c1-5-6-18(23)20-14-7-8-17(16(9-14)13(4)21)24-11-15(22)10-19-12(2)3/h7-9,12,15,19,22H,5-6,10-11H2,1-4H3,(H,20,23) CH$LINK: CAS 37517-30-9 CH$LINK: INCHIKEY GOEMGAFJFRBGGG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092173.txt b/BAFG/MSBNK-BAFG-CSL2311092173.txt index aeb83bbcd57..63adc42b6c4 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092173.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092173.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC(=O)Nc1ccc(OCC(O)CNC(C)C)c(c1)C(C)=O CH$IUPAC: InChI=1S/C18H28N2O4/c1-5-6-18(23)20-14-7-8-17(16(9-14)13(4)21)24-11-15(22)10-19-12(2)3/h7-9,12,15,19,22H,5-6,10-11H2,1-4H3,(H,20,23) CH$LINK: CAS 37517-30-9 CH$LINK: INCHIKEY GOEMGAFJFRBGGG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092174.txt b/BAFG/MSBNK-BAFG-CSL2311092174.txt index 48e03b933eb..ad7131dcda6 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092174.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092174.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC(=O)Nc1ccc(OCC(O)CNC(C)C)c(c1)C(C)=O CH$IUPAC: InChI=1S/C18H28N2O4/c1-5-6-18(23)20-14-7-8-17(16(9-14)13(4)21)24-11-15(22)10-19-12(2)3/h7-9,12,15,19,22H,5-6,10-11H2,1-4H3,(H,20,23) CH$LINK: CAS 37517-30-9 CH$LINK: INCHIKEY GOEMGAFJFRBGGG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092175.txt b/BAFG/MSBNK-BAFG-CSL2311092175.txt index 62ee8f91a7d..947f2750bc8 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092175.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092175.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC(=O)Nc1ccc(OCC(O)CNC(C)C)c(c1)C(C)=O CH$IUPAC: InChI=1S/C18H28N2O4/c1-5-6-18(23)20-14-7-8-17(16(9-14)13(4)21)24-11-15(22)10-19-12(2)3/h7-9,12,15,19,22H,5-6,10-11H2,1-4H3,(H,20,23) CH$LINK: CAS 37517-30-9 CH$LINK: INCHIKEY GOEMGAFJFRBGGG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092176.txt b/BAFG/MSBNK-BAFG-CSL2311092176.txt index 023b859061c..494b43d163c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092176.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092176.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC(=O)Nc1ccc(OCC(O)CNC(C)C)c(c1)C(C)=O CH$IUPAC: InChI=1S/C18H28N2O4/c1-5-6-18(23)20-14-7-8-17(16(9-14)13(4)21)24-11-15(22)10-19-12(2)3/h7-9,12,15,19,22H,5-6,10-11H2,1-4H3,(H,20,23) CH$LINK: CAS 37517-30-9 CH$LINK: INCHIKEY GOEMGAFJFRBGGG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092177.txt b/BAFG/MSBNK-BAFG-CSL2311092177.txt index db19495023a..94fba5934f8 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092177.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092177.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC(=O)Nc1ccc(OCC(O)CNC(C)C)c(c1)C(C)=O CH$IUPAC: InChI=1S/C18H28N2O4/c1-5-6-18(23)20-14-7-8-17(16(9-14)13(4)21)24-11-15(22)10-19-12(2)3/h7-9,12,15,19,22H,5-6,10-11H2,1-4H3,(H,20,23) CH$LINK: CAS 37517-30-9 CH$LINK: INCHIKEY GOEMGAFJFRBGGG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092178.txt b/BAFG/MSBNK-BAFG-CSL2311092178.txt index d143151eb8a..01df4339685 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092178.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092178.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC(=O)Nc1ccc(OCC(O)CNC(C)C)c(c1)C(C)=O CH$IUPAC: InChI=1S/C18H28N2O4/c1-5-6-18(23)20-14-7-8-17(16(9-14)13(4)21)24-11-15(22)10-19-12(2)3/h7-9,12,15,19,22H,5-6,10-11H2,1-4H3,(H,20,23) CH$LINK: CAS 37517-30-9 CH$LINK: INCHIKEY GOEMGAFJFRBGGG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092179.txt b/BAFG/MSBNK-BAFG-CSL2311092179.txt index a5867360c9b..659d8041396 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092179.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092179.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC(=O)Nc1ccc(OCC(O)CNC(C)C)c(c1)C(C)=O CH$IUPAC: InChI=1S/C18H28N2O4/c1-5-6-18(23)20-14-7-8-17(16(9-14)13(4)21)24-11-15(22)10-19-12(2)3/h7-9,12,15,19,22H,5-6,10-11H2,1-4H3,(H,20,23) CH$LINK: CAS 37517-30-9 CH$LINK: INCHIKEY GOEMGAFJFRBGGG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109218.txt b/BAFG/MSBNK-BAFG-CSL231109218.txt index 9d45f17fa3c..310ad27ca92 100644 --- a/BAFG/MSBNK-BAFG-CSL231109218.txt +++ b/BAFG/MSBNK-BAFG-CSL231109218.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCC CH$IUPAC: InChI=1S/C26H56N/c1-5-7-9-11-13-15-17-19-21-23-25-27(3,4)26-24-22-20-18-16-14-12-10-8-6-2/h5-26H2,1-4H3/q+1 CH$LINK: CAS 13146-86-6 CH$LINK: INCHIKEY QQJDHWMADUVRDL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092180.txt b/BAFG/MSBNK-BAFG-CSL2311092180.txt index 889d3781947..4fda93f04f1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092180.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092180.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC(=O)Nc1ccc(OCC(O)CNC(C)C)c(c1)C(C)=O CH$IUPAC: InChI=1S/C18H28N2O4/c1-5-6-18(23)20-14-7-8-17(16(9-14)13(4)21)24-11-15(22)10-19-12(2)3/h7-9,12,15,19,22H,5-6,10-11H2,1-4H3,(H,20,23) CH$LINK: CAS 37517-30-9 CH$LINK: INCHIKEY GOEMGAFJFRBGGG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092181.txt b/BAFG/MSBNK-BAFG-CSL2311092181.txt index 163071d881a..56fec90cee9 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092181.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092181.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC(=O)Nc1ccc(OCC(O)CNC(C)C)c(c1)C(C)=O CH$IUPAC: InChI=1S/C18H28N2O4/c1-5-6-18(23)20-14-7-8-17(16(9-14)13(4)21)24-11-15(22)10-19-12(2)3/h7-9,12,15,19,22H,5-6,10-11H2,1-4H3,(H,20,23) CH$LINK: CAS 37517-30-9 CH$LINK: INCHIKEY GOEMGAFJFRBGGG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092182.txt b/BAFG/MSBNK-BAFG-CSL2311092182.txt index 9eac25b2e53..f050bf8320f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092182.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092182.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC(=O)Nc1ccc(OCC(O)CNC(C)C)c(c1)C(C)=O CH$IUPAC: InChI=1S/C18H28N2O4/c1-5-6-18(23)20-14-7-8-17(16(9-14)13(4)21)24-11-15(22)10-19-12(2)3/h7-9,12,15,19,22H,5-6,10-11H2,1-4H3,(H,20,23) CH$LINK: CAS 37517-30-9 CH$LINK: INCHIKEY GOEMGAFJFRBGGG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092183.txt b/BAFG/MSBNK-BAFG-CSL2311092183.txt index d16060b9c15..dbf1ba14c9d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092183.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092183.txt @@ -15,6 +15,7 @@ CH$SMILES: Clc1ccc(NC(=O)Nc2ccc(Cl)c(Cl)c2)cc1 CH$IUPAC: InChI=1S/C13H9Cl3N2O/c14-8-1-3-9(4-2-8)17-13(19)18-10-5-6-11(15)12(16)7-10/h1-7H,(H2,17,18,19) CH$LINK: CAS 101-20-2 CH$LINK: INCHIKEY ICUTUKXCWQYESQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092184.txt b/BAFG/MSBNK-BAFG-CSL2311092184.txt index 5df143b1a72..4ec74c14283 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092184.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092184.txt @@ -15,6 +15,7 @@ CH$SMILES: Clc1ccc(NC(=O)Nc2ccc(Cl)c(Cl)c2)cc1 CH$IUPAC: InChI=1S/C13H9Cl3N2O/c14-8-1-3-9(4-2-8)17-13(19)18-10-5-6-11(15)12(16)7-10/h1-7H,(H2,17,18,19) CH$LINK: CAS 101-20-2 CH$LINK: INCHIKEY ICUTUKXCWQYESQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092185.txt b/BAFG/MSBNK-BAFG-CSL2311092185.txt index 1797f9e3aed..42e208a5ce1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092185.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092185.txt @@ -15,6 +15,7 @@ CH$SMILES: Clc1ccc(NC(=O)Nc2ccc(Cl)c(Cl)c2)cc1 CH$IUPAC: InChI=1S/C13H9Cl3N2O/c14-8-1-3-9(4-2-8)17-13(19)18-10-5-6-11(15)12(16)7-10/h1-7H,(H2,17,18,19) CH$LINK: CAS 101-20-2 CH$LINK: INCHIKEY ICUTUKXCWQYESQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092186.txt b/BAFG/MSBNK-BAFG-CSL2311092186.txt index 9f35bf676ff..e3160efc882 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092186.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092186.txt @@ -15,6 +15,7 @@ CH$SMILES: Clc1ccc(NC(=O)Nc2ccc(Cl)c(Cl)c2)cc1 CH$IUPAC: InChI=1S/C13H9Cl3N2O/c14-8-1-3-9(4-2-8)17-13(19)18-10-5-6-11(15)12(16)7-10/h1-7H,(H2,17,18,19) CH$LINK: CAS 101-20-2 CH$LINK: INCHIKEY ICUTUKXCWQYESQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092187.txt b/BAFG/MSBNK-BAFG-CSL2311092187.txt index bdecef5bc79..f15ab4cdb63 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092187.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092187.txt @@ -15,6 +15,7 @@ CH$SMILES: Clc1ccc(NC(=O)Nc2ccc(Cl)c(Cl)c2)cc1 CH$IUPAC: InChI=1S/C13H9Cl3N2O/c14-8-1-3-9(4-2-8)17-13(19)18-10-5-6-11(15)12(16)7-10/h1-7H,(H2,17,18,19) CH$LINK: CAS 101-20-2 CH$LINK: INCHIKEY ICUTUKXCWQYESQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092188.txt b/BAFG/MSBNK-BAFG-CSL2311092188.txt index d4a0a041713..7081ffd132e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092188.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092188.txt @@ -15,6 +15,7 @@ CH$SMILES: Clc1ccc(NC(=O)Nc2ccc(Cl)c(Cl)c2)cc1 CH$IUPAC: InChI=1S/C13H9Cl3N2O/c14-8-1-3-9(4-2-8)17-13(19)18-10-5-6-11(15)12(16)7-10/h1-7H,(H2,17,18,19) CH$LINK: CAS 101-20-2 CH$LINK: INCHIKEY ICUTUKXCWQYESQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092189.txt b/BAFG/MSBNK-BAFG-CSL2311092189.txt index dd8c8dde958..6c8a6a47771 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092189.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092189.txt @@ -15,6 +15,7 @@ CH$SMILES: Clc1ccc(NC(=O)Nc2ccc(Cl)c(Cl)c2)cc1 CH$IUPAC: InChI=1S/C13H9Cl3N2O/c14-8-1-3-9(4-2-8)17-13(19)18-10-5-6-11(15)12(16)7-10/h1-7H,(H2,17,18,19) CH$LINK: CAS 101-20-2 CH$LINK: INCHIKEY ICUTUKXCWQYESQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109219.txt b/BAFG/MSBNK-BAFG-CSL231109219.txt index ebdbdeb2be6..c8602e3beb2 100644 --- a/BAFG/MSBNK-BAFG-CSL231109219.txt +++ b/BAFG/MSBNK-BAFG-CSL231109219.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCC CH$IUPAC: InChI=1S/C26H56N/c1-5-7-9-11-13-15-17-19-21-23-25-27(3,4)26-24-22-20-18-16-14-12-10-8-6-2/h5-26H2,1-4H3/q+1 CH$LINK: CAS 13146-86-6 CH$LINK: INCHIKEY QQJDHWMADUVRDL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092190.txt b/BAFG/MSBNK-BAFG-CSL2311092190.txt index d3a2d709114..ec4fa58a8d3 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092190.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092190.txt @@ -15,6 +15,7 @@ CH$SMILES: Clc1ccc(NC(=O)Nc2ccc(Cl)c(Cl)c2)cc1 CH$IUPAC: InChI=1S/C13H9Cl3N2O/c14-8-1-3-9(4-2-8)17-13(19)18-10-5-6-11(15)12(16)7-10/h1-7H,(H2,17,18,19) CH$LINK: CAS 101-20-2 CH$LINK: INCHIKEY ICUTUKXCWQYESQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092191.txt b/BAFG/MSBNK-BAFG-CSL2311092191.txt index 791097be544..64f624835c6 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092191.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092191.txt @@ -15,6 +15,7 @@ CH$SMILES: Clc1ccc(NC(=O)Nc2ccc(Cl)c(Cl)c2)cc1 CH$IUPAC: InChI=1S/C13H9Cl3N2O/c14-8-1-3-9(4-2-8)17-13(19)18-10-5-6-11(15)12(16)7-10/h1-7H,(H2,17,18,19) CH$LINK: CAS 101-20-2 CH$LINK: INCHIKEY ICUTUKXCWQYESQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092192.txt b/BAFG/MSBNK-BAFG-CSL2311092192.txt index f055a578032..917736e13da 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092192.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092192.txt @@ -15,6 +15,7 @@ CH$SMILES: Clc1ccc(NC(=O)Nc2ccc(Cl)c(Cl)c2)cc1 CH$IUPAC: InChI=1S/C13H9Cl3N2O/c14-8-1-3-9(4-2-8)17-13(19)18-10-5-6-11(15)12(16)7-10/h1-7H,(H2,17,18,19) CH$LINK: CAS 101-20-2 CH$LINK: INCHIKEY ICUTUKXCWQYESQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092193.txt b/BAFG/MSBNK-BAFG-CSL2311092193.txt index 7c79e8fdd1a..180b90c890f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092193.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092193.txt @@ -15,6 +15,7 @@ CH$SMILES: Clc1ccc(NC(=O)Nc2ccc(Cl)c(Cl)c2)cc1 CH$IUPAC: InChI=1S/C13H9Cl3N2O/c14-8-1-3-9(4-2-8)17-13(19)18-10-5-6-11(15)12(16)7-10/h1-7H,(H2,17,18,19) CH$LINK: CAS 101-20-2 CH$LINK: INCHIKEY ICUTUKXCWQYESQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092194.txt b/BAFG/MSBNK-BAFG-CSL2311092194.txt index 60f5c94c7b7..4cb4da3ab6d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092194.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092194.txt @@ -15,6 +15,7 @@ CH$SMILES: Clc1ccc(NC(=O)Nc2ccc(Cl)c(Cl)c2)cc1 CH$IUPAC: InChI=1S/C13H9Cl3N2O/c14-8-1-3-9(4-2-8)17-13(19)18-10-5-6-11(15)12(16)7-10/h1-7H,(H2,17,18,19) CH$LINK: CAS 101-20-2 CH$LINK: INCHIKEY ICUTUKXCWQYESQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092195.txt b/BAFG/MSBNK-BAFG-CSL2311092195.txt index 28d5d291ff9..143f8fc4a55 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092195.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092195.txt @@ -15,6 +15,7 @@ CH$SMILES: Clc1ccc(NC(=O)Nc2ccc(Cl)c(Cl)c2)cc1 CH$IUPAC: InChI=1S/C13H9Cl3N2O/c14-8-1-3-9(4-2-8)17-13(19)18-10-5-6-11(15)12(16)7-10/h1-7H,(H2,17,18,19) CH$LINK: CAS 101-20-2 CH$LINK: INCHIKEY ICUTUKXCWQYESQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092196.txt b/BAFG/MSBNK-BAFG-CSL2311092196.txt index f72fd4b9e52..9fe724c5f7f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092196.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092196.txt @@ -15,6 +15,7 @@ CH$SMILES: Clc1ccc(NC(=O)Nc2ccc(Cl)c(Cl)c2)cc1 CH$IUPAC: InChI=1S/C13H9Cl3N2O/c14-8-1-3-9(4-2-8)17-13(19)18-10-5-6-11(15)12(16)7-10/h1-7H,(H2,17,18,19) CH$LINK: CAS 101-20-2 CH$LINK: INCHIKEY ICUTUKXCWQYESQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092197.txt b/BAFG/MSBNK-BAFG-CSL2311092197.txt index 1c310b1abd7..8d102555b64 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092197.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092197.txt @@ -15,6 +15,7 @@ CH$SMILES: Clc1ccc(NC(=O)Nc2ccc(Cl)c(Cl)c2)cc1 CH$IUPAC: InChI=1S/C13H9Cl3N2O/c14-8-1-3-9(4-2-8)17-13(19)18-10-5-6-11(15)12(16)7-10/h1-7H,(H2,17,18,19) CH$LINK: CAS 101-20-2 CH$LINK: INCHIKEY ICUTUKXCWQYESQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092198.txt b/BAFG/MSBNK-BAFG-CSL2311092198.txt index eb3cd3345a4..ad6df993e84 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092198.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092198.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1c(I)cc(I)cc1I CH$IUPAC: InChI=1S/C6H3I3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H CH$LINK: CAS 609-23-4 CH$LINK: INCHIKEY VAPDZNUFNKUROY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002320; Organic compounds; Benzenoids; Phenols; Halophenols AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092199.txt b/BAFG/MSBNK-BAFG-CSL2311092199.txt index 8a52ef6e1d6..25fad2297a2 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092199.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092199.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1c(I)cc(I)cc1I CH$IUPAC: InChI=1S/C6H3I3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H CH$LINK: CAS 609-23-4 CH$LINK: INCHIKEY VAPDZNUFNKUROY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002320; Organic compounds; Benzenoids; Phenols; Halophenols AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23110922.txt b/BAFG/MSBNK-BAFG-CSL23110922.txt index 0eddceddb85..aa8e5faf494 100644 --- a/BAFG/MSBNK-BAFG-CSL23110922.txt +++ b/BAFG/MSBNK-BAFG-CSL23110922.txt @@ -14,6 +14,7 @@ CH$SMILES: O=C(C[N+](C)(CC1=CC=CC=C1)C)NCCCCCCCCCCCCCCCC CH$IUPAC: InChI=1S/C27H48N2O/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-28-27(30)25-29(2,3)24-26-21-18-17-19-22-26/h17-19,21-22H,4-16,20,23-25H2,1-3H3/p+1 CH$LINK: CAS 194874-48-1 CH$LINK: INCHIKEY JPYMIDLPHIHRNY-UHFFFAOYSA-O +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109220.txt b/BAFG/MSBNK-BAFG-CSL231109220.txt index cedb73f16df..4d55056c273 100644 --- a/BAFG/MSBNK-BAFG-CSL231109220.txt +++ b/BAFG/MSBNK-BAFG-CSL231109220.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCC CH$IUPAC: InChI=1S/C26H56N/c1-5-7-9-11-13-15-17-19-21-23-25-27(3,4)26-24-22-20-18-16-14-12-10-8-6-2/h5-26H2,1-4H3/q+1 CH$LINK: CAS 13146-86-6 CH$LINK: INCHIKEY QQJDHWMADUVRDL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092200.txt b/BAFG/MSBNK-BAFG-CSL2311092200.txt index 372bc9462d3..601a3497cdd 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092200.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092200.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1c(I)cc(I)cc1I CH$IUPAC: InChI=1S/C6H3I3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H CH$LINK: CAS 609-23-4 CH$LINK: INCHIKEY VAPDZNUFNKUROY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002320; Organic compounds; Benzenoids; Phenols; Halophenols AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092201.txt b/BAFG/MSBNK-BAFG-CSL2311092201.txt index 9d6834a02e1..4b06d9cc1f0 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092201.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092201.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1c(I)cc(I)cc1I CH$IUPAC: InChI=1S/C6H3I3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H CH$LINK: CAS 609-23-4 CH$LINK: INCHIKEY VAPDZNUFNKUROY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002320; Organic compounds; Benzenoids; Phenols; Halophenols AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092202.txt b/BAFG/MSBNK-BAFG-CSL2311092202.txt index 6e1e12edbda..5711cdbfc25 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092202.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092202.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1c(I)cc(I)cc1I CH$IUPAC: InChI=1S/C6H3I3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H CH$LINK: CAS 609-23-4 CH$LINK: INCHIKEY VAPDZNUFNKUROY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002320; Organic compounds; Benzenoids; Phenols; Halophenols AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092203.txt b/BAFG/MSBNK-BAFG-CSL2311092203.txt index 1c3f2c910d1..b84e246b993 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092203.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092203.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1c(I)cc(I)cc1I CH$IUPAC: InChI=1S/C6H3I3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H CH$LINK: CAS 609-23-4 CH$LINK: INCHIKEY VAPDZNUFNKUROY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002320; Organic compounds; Benzenoids; Phenols; Halophenols AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092204.txt b/BAFG/MSBNK-BAFG-CSL2311092204.txt index 458add12144..f0c0b0c1d33 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092204.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092204.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1c(I)cc(I)cc1I CH$IUPAC: InChI=1S/C6H3I3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H CH$LINK: CAS 609-23-4 CH$LINK: INCHIKEY VAPDZNUFNKUROY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002320; Organic compounds; Benzenoids; Phenols; Halophenols AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092205.txt b/BAFG/MSBNK-BAFG-CSL2311092205.txt index d5e026194e3..671a53e04dc 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092205.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092205.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1c(I)cc(I)cc1I CH$IUPAC: InChI=1S/C6H3I3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H CH$LINK: CAS 609-23-4 CH$LINK: INCHIKEY VAPDZNUFNKUROY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002320; Organic compounds; Benzenoids; Phenols; Halophenols AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092206.txt b/BAFG/MSBNK-BAFG-CSL2311092206.txt index 1115f6bf02d..ca251533ebe 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092206.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092206.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1c(I)cc(I)cc1I CH$IUPAC: InChI=1S/C6H3I3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H CH$LINK: CAS 609-23-4 CH$LINK: INCHIKEY VAPDZNUFNKUROY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002320; Organic compounds; Benzenoids; Phenols; Halophenols AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092207.txt b/BAFG/MSBNK-BAFG-CSL2311092207.txt index f4d98195eb6..26c5632da68 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092207.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092207.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1c(I)cc(I)cc1I CH$IUPAC: InChI=1S/C6H3I3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H CH$LINK: CAS 609-23-4 CH$LINK: INCHIKEY VAPDZNUFNKUROY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002320; Organic compounds; Benzenoids; Phenols; Halophenols AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092208.txt b/BAFG/MSBNK-BAFG-CSL2311092208.txt index 7f10685529d..2fb6322ebf5 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092208.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092208.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1c(I)cc(I)cc1I CH$IUPAC: InChI=1S/C6H3I3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H CH$LINK: CAS 609-23-4 CH$LINK: INCHIKEY VAPDZNUFNKUROY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002320; Organic compounds; Benzenoids; Phenols; Halophenols AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092209.txt b/BAFG/MSBNK-BAFG-CSL2311092209.txt index 0bbd630ae31..112b811f5d8 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092209.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092209.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1c(I)cc(I)cc1I CH$IUPAC: InChI=1S/C6H3I3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H CH$LINK: CAS 609-23-4 CH$LINK: INCHIKEY VAPDZNUFNKUROY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002320; Organic compounds; Benzenoids; Phenols; Halophenols AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109221.txt b/BAFG/MSBNK-BAFG-CSL231109221.txt index c7243b5edab..f3842c56db2 100644 --- a/BAFG/MSBNK-BAFG-CSL231109221.txt +++ b/BAFG/MSBNK-BAFG-CSL231109221.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCC CH$IUPAC: InChI=1S/C26H56N/c1-5-7-9-11-13-15-17-19-21-23-25-27(3,4)26-24-22-20-18-16-14-12-10-8-6-2/h5-26H2,1-4H3/q+1 CH$LINK: CAS 13146-86-6 CH$LINK: INCHIKEY QQJDHWMADUVRDL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092210.txt b/BAFG/MSBNK-BAFG-CSL2311092210.txt index 9813318ae9d..a78efbed12f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092210.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092210.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1c(I)cc(I)cc1I CH$IUPAC: InChI=1S/C6H3I3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H CH$LINK: CAS 609-23-4 CH$LINK: INCHIKEY VAPDZNUFNKUROY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002320; Organic compounds; Benzenoids; Phenols; Halophenols AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092211.txt b/BAFG/MSBNK-BAFG-CSL2311092211.txt index 12fc327752e..e25353c6a8a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092211.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092211.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1c(I)cc(I)cc1I CH$IUPAC: InChI=1S/C6H3I3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H CH$LINK: CAS 609-23-4 CH$LINK: INCHIKEY VAPDZNUFNKUROY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002320; Organic compounds; Benzenoids; Phenols; Halophenols AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092212.txt b/BAFG/MSBNK-BAFG-CSL2311092212.txt index 8be8b43500f..e32a52e2440 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092212.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092212.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1c(I)cc(I)cc1I CH$IUPAC: InChI=1S/C6H3I3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H CH$LINK: CAS 609-23-4 CH$LINK: INCHIKEY VAPDZNUFNKUROY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002320; Organic compounds; Benzenoids; Phenols; Halophenols AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092213.txt b/BAFG/MSBNK-BAFG-CSL2311092213.txt index 26e1182f3b6..c12a033140e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092213.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092213.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1c(I)cc(I)cc1I CH$IUPAC: InChI=1S/C6H3I3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H CH$LINK: CAS 609-23-4 CH$LINK: INCHIKEY VAPDZNUFNKUROY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002320; Organic compounds; Benzenoids; Phenols; Halophenols AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092214.txt b/BAFG/MSBNK-BAFG-CSL2311092214.txt index d9c9eaba7cf..02b0fb74cfc 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092214.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092214.txt @@ -15,6 +15,7 @@ CH$SMILES: CSc1ncnc2n(cnc12)C3OC(CO)C(O)C3O CH$IUPAC: InChI=1S/C11H14N4O4S/c1-20-10-6-9(12-3-13-10)15(4-14-6)11-8(18)7(17)5(2-16)19-11/h3-5,7-8,11,16-18H,2H2,1H3 CH$LINK: CAS 342-69-8 CH$LINK: INCHIKEY ZDRFDHHANOYUTE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000479; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092215.txt b/BAFG/MSBNK-BAFG-CSL2311092215.txt index ab7cf975d46..5aecc491955 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092215.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092215.txt @@ -15,6 +15,7 @@ CH$SMILES: CSc1ncnc2n(cnc12)C3OC(CO)C(O)C3O CH$IUPAC: InChI=1S/C11H14N4O4S/c1-20-10-6-9(12-3-13-10)15(4-14-6)11-8(18)7(17)5(2-16)19-11/h3-5,7-8,11,16-18H,2H2,1H3 CH$LINK: CAS 342-69-8 CH$LINK: INCHIKEY ZDRFDHHANOYUTE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000479; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092216.txt b/BAFG/MSBNK-BAFG-CSL2311092216.txt index ad1e5de9c96..a10919c5791 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092216.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092216.txt @@ -15,6 +15,7 @@ CH$SMILES: CSc1ncnc2n(cnc12)C3OC(CO)C(O)C3O CH$IUPAC: InChI=1S/C11H14N4O4S/c1-20-10-6-9(12-3-13-10)15(4-14-6)11-8(18)7(17)5(2-16)19-11/h3-5,7-8,11,16-18H,2H2,1H3 CH$LINK: CAS 342-69-8 CH$LINK: INCHIKEY ZDRFDHHANOYUTE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000479; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092217.txt b/BAFG/MSBNK-BAFG-CSL2311092217.txt index b4fa50b31a9..5c53cc7e889 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092217.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092217.txt @@ -15,6 +15,7 @@ CH$SMILES: CSc1ncnc2n(cnc12)C3OC(CO)C(O)C3O CH$IUPAC: InChI=1S/C11H14N4O4S/c1-20-10-6-9(12-3-13-10)15(4-14-6)11-8(18)7(17)5(2-16)19-11/h3-5,7-8,11,16-18H,2H2,1H3 CH$LINK: CAS 342-69-8 CH$LINK: INCHIKEY ZDRFDHHANOYUTE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000479; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092218.txt b/BAFG/MSBNK-BAFG-CSL2311092218.txt index f2cbfcf9fd5..36fc75af566 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092218.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092218.txt @@ -15,6 +15,7 @@ CH$SMILES: CSc1ncnc2n(cnc12)C3OC(CO)C(O)C3O CH$IUPAC: InChI=1S/C11H14N4O4S/c1-20-10-6-9(12-3-13-10)15(4-14-6)11-8(18)7(17)5(2-16)19-11/h3-5,7-8,11,16-18H,2H2,1H3 CH$LINK: CAS 342-69-8 CH$LINK: INCHIKEY ZDRFDHHANOYUTE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000479; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092219.txt b/BAFG/MSBNK-BAFG-CSL2311092219.txt index 04ff902c608..09ca3ae2c4b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092219.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092219.txt @@ -15,6 +15,7 @@ CH$SMILES: CSc1ncnc2n(cnc12)C3OC(CO)C(O)C3O CH$IUPAC: InChI=1S/C11H14N4O4S/c1-20-10-6-9(12-3-13-10)15(4-14-6)11-8(18)7(17)5(2-16)19-11/h3-5,7-8,11,16-18H,2H2,1H3 CH$LINK: CAS 342-69-8 CH$LINK: INCHIKEY ZDRFDHHANOYUTE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000479; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109222.txt b/BAFG/MSBNK-BAFG-CSL231109222.txt index bab752ef73a..1d581da33e1 100644 --- a/BAFG/MSBNK-BAFG-CSL231109222.txt +++ b/BAFG/MSBNK-BAFG-CSL231109222.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCC CH$IUPAC: InChI=1S/C26H56N/c1-5-7-9-11-13-15-17-19-21-23-25-27(3,4)26-24-22-20-18-16-14-12-10-8-6-2/h5-26H2,1-4H3/q+1 CH$LINK: CAS 13146-86-6 CH$LINK: INCHIKEY QQJDHWMADUVRDL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092220.txt b/BAFG/MSBNK-BAFG-CSL2311092220.txt index 27dfed183bd..f79b319f54f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092220.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092220.txt @@ -15,6 +15,7 @@ CH$SMILES: CSc1ncnc2n(cnc12)C3OC(CO)C(O)C3O CH$IUPAC: InChI=1S/C11H14N4O4S/c1-20-10-6-9(12-3-13-10)15(4-14-6)11-8(18)7(17)5(2-16)19-11/h3-5,7-8,11,16-18H,2H2,1H3 CH$LINK: CAS 342-69-8 CH$LINK: INCHIKEY ZDRFDHHANOYUTE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000479; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092221.txt b/BAFG/MSBNK-BAFG-CSL2311092221.txt index 110b862f679..cc8538fbe83 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092221.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092221.txt @@ -15,6 +15,7 @@ CH$SMILES: CSc1ncnc2n(cnc12)C3OC(CO)C(O)C3O CH$IUPAC: InChI=1S/C11H14N4O4S/c1-20-10-6-9(12-3-13-10)15(4-14-6)11-8(18)7(17)5(2-16)19-11/h3-5,7-8,11,16-18H,2H2,1H3 CH$LINK: CAS 342-69-8 CH$LINK: INCHIKEY ZDRFDHHANOYUTE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000479; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092222.txt b/BAFG/MSBNK-BAFG-CSL2311092222.txt index 924c07d287c..b0b91269c29 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092222.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092222.txt @@ -15,6 +15,7 @@ CH$SMILES: CSc1ncnc2n(cnc12)C3OC(CO)C(O)C3O CH$IUPAC: InChI=1S/C11H14N4O4S/c1-20-10-6-9(12-3-13-10)15(4-14-6)11-8(18)7(17)5(2-16)19-11/h3-5,7-8,11,16-18H,2H2,1H3 CH$LINK: CAS 342-69-8 CH$LINK: INCHIKEY ZDRFDHHANOYUTE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000479; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092223.txt b/BAFG/MSBNK-BAFG-CSL2311092223.txt index 1f28e12a3c1..97c9c18023c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092223.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092223.txt @@ -15,6 +15,7 @@ CH$SMILES: CSc1ncnc2n(cnc12)C3OC(CO)C(O)C3O CH$IUPAC: InChI=1S/C11H14N4O4S/c1-20-10-6-9(12-3-13-10)15(4-14-6)11-8(18)7(17)5(2-16)19-11/h3-5,7-8,11,16-18H,2H2,1H3 CH$LINK: CAS 342-69-8 CH$LINK: INCHIKEY ZDRFDHHANOYUTE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000479; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092224.txt b/BAFG/MSBNK-BAFG-CSL2311092224.txt index 3f30ef14bff..fb5b9133942 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092224.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092224.txt @@ -15,6 +15,7 @@ CH$SMILES: CSc1ncnc2n(cnc12)C3OC(CO)C(O)C3O CH$IUPAC: InChI=1S/C11H14N4O4S/c1-20-10-6-9(12-3-13-10)15(4-14-6)11-8(18)7(17)5(2-16)19-11/h3-5,7-8,11,16-18H,2H2,1H3 CH$LINK: CAS 342-69-8 CH$LINK: INCHIKEY ZDRFDHHANOYUTE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000479; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092225.txt b/BAFG/MSBNK-BAFG-CSL2311092225.txt index ef9209277e6..108bec2bd23 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092225.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092225.txt @@ -15,6 +15,7 @@ CH$SMILES: CSc1ncnc2n(cnc12)C3OC(CO)C(O)C3O CH$IUPAC: InChI=1S/C11H14N4O4S/c1-20-10-6-9(12-3-13-10)15(4-14-6)11-8(18)7(17)5(2-16)19-11/h3-5,7-8,11,16-18H,2H2,1H3 CH$LINK: CAS 342-69-8 CH$LINK: INCHIKEY ZDRFDHHANOYUTE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000479; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092226.txt b/BAFG/MSBNK-BAFG-CSL2311092226.txt index fcc91b82a5d..72c79247942 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092226.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092226.txt @@ -15,6 +15,7 @@ CH$SMILES: CSc1ncnc2n(cnc12)C3OC(CO)C(O)C3O CH$IUPAC: InChI=1S/C11H14N4O4S/c1-20-10-6-9(12-3-13-10)15(4-14-6)11-8(18)7(17)5(2-16)19-11/h3-5,7-8,11,16-18H,2H2,1H3 CH$LINK: CAS 342-69-8 CH$LINK: INCHIKEY ZDRFDHHANOYUTE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000479; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092227.txt b/BAFG/MSBNK-BAFG-CSL2311092227.txt index ed4176d791f..23944d24200 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092227.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092227.txt @@ -15,6 +15,7 @@ CH$SMILES: OC(=O)CC1(CCCCC1)C(O)=O CH$IUPAC: InChI=1S/C9H14O4/c10-7(11)6-9(8(12)13)4-2-1-3-5-9/h1-6H2,(H,10,11)(H,12,13) CH$LINK: CAS 67950-95-2 CH$LINK: INCHIKEY SDAXMMUAZRUWNL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000346; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Dicarboxylic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092228.txt b/BAFG/MSBNK-BAFG-CSL2311092228.txt index f693ff9f54d..35b8ff07b12 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092228.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092228.txt @@ -15,6 +15,7 @@ CH$SMILES: OC(=O)CC1(CCCCC1)C(O)=O CH$IUPAC: InChI=1S/C9H14O4/c10-7(11)6-9(8(12)13)4-2-1-3-5-9/h1-6H2,(H,10,11)(H,12,13) CH$LINK: CAS 67950-95-2 CH$LINK: INCHIKEY SDAXMMUAZRUWNL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000346; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Dicarboxylic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092229.txt b/BAFG/MSBNK-BAFG-CSL2311092229.txt index 0151b32cf46..939335ab5f8 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092229.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092229.txt @@ -15,6 +15,7 @@ CH$SMILES: OC(=O)CC1(CCCCC1)C(O)=O CH$IUPAC: InChI=1S/C9H14O4/c10-7(11)6-9(8(12)13)4-2-1-3-5-9/h1-6H2,(H,10,11)(H,12,13) CH$LINK: CAS 67950-95-2 CH$LINK: INCHIKEY SDAXMMUAZRUWNL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000346; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Dicarboxylic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109223.txt b/BAFG/MSBNK-BAFG-CSL231109223.txt index 8292ed940d3..f03e3e10269 100644 --- a/BAFG/MSBNK-BAFG-CSL231109223.txt +++ b/BAFG/MSBNK-BAFG-CSL231109223.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCC CH$IUPAC: InChI=1S/C26H56N/c1-5-7-9-11-13-15-17-19-21-23-25-27(3,4)26-24-22-20-18-16-14-12-10-8-6-2/h5-26H2,1-4H3/q+1 CH$LINK: CAS 13146-86-6 CH$LINK: INCHIKEY QQJDHWMADUVRDL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092230.txt b/BAFG/MSBNK-BAFG-CSL2311092230.txt index 29e14806813..2e3b7256445 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092230.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092230.txt @@ -15,6 +15,7 @@ CH$SMILES: OC(=O)CC1(CCCCC1)C(O)=O CH$IUPAC: InChI=1S/C9H14O4/c10-7(11)6-9(8(12)13)4-2-1-3-5-9/h1-6H2,(H,10,11)(H,12,13) CH$LINK: CAS 67950-95-2 CH$LINK: INCHIKEY SDAXMMUAZRUWNL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000346; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Dicarboxylic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092231.txt b/BAFG/MSBNK-BAFG-CSL2311092231.txt index d7bad26abcb..6665f932d0b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092231.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092231.txt @@ -15,6 +15,7 @@ CH$SMILES: OC(=O)CC1(CCCCC1)C(O)=O CH$IUPAC: InChI=1S/C9H14O4/c10-7(11)6-9(8(12)13)4-2-1-3-5-9/h1-6H2,(H,10,11)(H,12,13) CH$LINK: CAS 67950-95-2 CH$LINK: INCHIKEY SDAXMMUAZRUWNL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000346; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Dicarboxylic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092232.txt b/BAFG/MSBNK-BAFG-CSL2311092232.txt index afeec3754d4..79f33b65b3f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092232.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092232.txt @@ -15,6 +15,7 @@ CH$SMILES: OC(=O)CC1(CCCCC1)C(O)=O CH$IUPAC: InChI=1S/C9H14O4/c10-7(11)6-9(8(12)13)4-2-1-3-5-9/h1-6H2,(H,10,11)(H,12,13) CH$LINK: CAS 67950-95-2 CH$LINK: INCHIKEY SDAXMMUAZRUWNL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000346; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Dicarboxylic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092233.txt b/BAFG/MSBNK-BAFG-CSL2311092233.txt index c3a664908a7..3b465c4666e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092233.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092233.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNC1=NC(=O)N=C(N)N1 CH$IUPAC: InChI=1S/C5H9N5O/c1-2-7-4-8-3(6)9-5(11)10-4/h2H2,1H3,(H4,6,7,8,9,10,11) CH$LINK: CAS 7313-54-4 CH$LINK: INCHIKEY XRVCXZWINJOORX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004105; Organic compounds; Organoheterocyclic compounds; Triazines; 1,3,5-triazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092234.txt b/BAFG/MSBNK-BAFG-CSL2311092234.txt index 0fcb17ec8b4..6d3d23752e3 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092234.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092234.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNC1=NC(=O)N=C(N)N1 CH$IUPAC: InChI=1S/C5H9N5O/c1-2-7-4-8-3(6)9-5(11)10-4/h2H2,1H3,(H4,6,7,8,9,10,11) CH$LINK: CAS 7313-54-4 CH$LINK: INCHIKEY XRVCXZWINJOORX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004105; Organic compounds; Organoheterocyclic compounds; Triazines; 1,3,5-triazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092235.txt b/BAFG/MSBNK-BAFG-CSL2311092235.txt index 78821e67948..1a19f757ce6 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092235.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092235.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNC1=NC(=O)N=C(N)N1 CH$IUPAC: InChI=1S/C5H9N5O/c1-2-7-4-8-3(6)9-5(11)10-4/h2H2,1H3,(H4,6,7,8,9,10,11) CH$LINK: CAS 7313-54-4 CH$LINK: INCHIKEY XRVCXZWINJOORX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004105; Organic compounds; Organoheterocyclic compounds; Triazines; 1,3,5-triazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092236.txt b/BAFG/MSBNK-BAFG-CSL2311092236.txt index f218d553d20..ca709d656f3 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092236.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092236.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNC1=NC(=O)N=C(N)N1 CH$IUPAC: InChI=1S/C5H9N5O/c1-2-7-4-8-3(6)9-5(11)10-4/h2H2,1H3,(H4,6,7,8,9,10,11) CH$LINK: CAS 7313-54-4 CH$LINK: INCHIKEY XRVCXZWINJOORX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004105; Organic compounds; Organoheterocyclic compounds; Triazines; 1,3,5-triazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092237.txt b/BAFG/MSBNK-BAFG-CSL2311092237.txt index 65a571b790f..656ff262535 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092237.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092237.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNC1=NC(=O)N=C(N)N1 CH$IUPAC: InChI=1S/C5H9N5O/c1-2-7-4-8-3(6)9-5(11)10-4/h2H2,1H3,(H4,6,7,8,9,10,11) CH$LINK: CAS 7313-54-4 CH$LINK: INCHIKEY XRVCXZWINJOORX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004105; Organic compounds; Organoheterocyclic compounds; Triazines; 1,3,5-triazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092238.txt b/BAFG/MSBNK-BAFG-CSL2311092238.txt index cfb0bb935da..86a5e63ea2c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092238.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092238.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNC1=NC(=O)N=C(N)N1 CH$IUPAC: InChI=1S/C5H9N5O/c1-2-7-4-8-3(6)9-5(11)10-4/h2H2,1H3,(H4,6,7,8,9,10,11) CH$LINK: CAS 7313-54-4 CH$LINK: INCHIKEY XRVCXZWINJOORX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004105; Organic compounds; Organoheterocyclic compounds; Triazines; 1,3,5-triazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092239.txt b/BAFG/MSBNK-BAFG-CSL2311092239.txt index 64b87c4b2da..b0769740533 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092239.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092239.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNC1=NC(=O)N=C(N)N1 CH$IUPAC: InChI=1S/C5H9N5O/c1-2-7-4-8-3(6)9-5(11)10-4/h2H2,1H3,(H4,6,7,8,9,10,11) CH$LINK: CAS 7313-54-4 CH$LINK: INCHIKEY XRVCXZWINJOORX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004105; Organic compounds; Organoheterocyclic compounds; Triazines; 1,3,5-triazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109224.txt b/BAFG/MSBNK-BAFG-CSL231109224.txt index 33a91c482ca..3b80cf7c5fa 100644 --- a/BAFG/MSBNK-BAFG-CSL231109224.txt +++ b/BAFG/MSBNK-BAFG-CSL231109224.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCC CH$IUPAC: InChI=1S/C26H56N/c1-5-7-9-11-13-15-17-19-21-23-25-27(3,4)26-24-22-20-18-16-14-12-10-8-6-2/h5-26H2,1-4H3/q+1 CH$LINK: CAS 13146-86-6 CH$LINK: INCHIKEY QQJDHWMADUVRDL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092240.txt b/BAFG/MSBNK-BAFG-CSL2311092240.txt index 89334cebc3f..91161f61545 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092240.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092240.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNC1=NC(=O)N=C(N)N1 CH$IUPAC: InChI=1S/C5H9N5O/c1-2-7-4-8-3(6)9-5(11)10-4/h2H2,1H3,(H4,6,7,8,9,10,11) CH$LINK: CAS 7313-54-4 CH$LINK: INCHIKEY XRVCXZWINJOORX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004105; Organic compounds; Organoheterocyclic compounds; Triazines; 1,3,5-triazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092241.txt b/BAFG/MSBNK-BAFG-CSL2311092241.txt index 5d9a1f1e3d5..a1e159044ab 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092241.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092241.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNC1=NC(=O)N=C(N)N1 CH$IUPAC: InChI=1S/C5H9N5O/c1-2-7-4-8-3(6)9-5(11)10-4/h2H2,1H3,(H4,6,7,8,9,10,11) CH$LINK: CAS 7313-54-4 CH$LINK: INCHIKEY XRVCXZWINJOORX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004105; Organic compounds; Organoheterocyclic compounds; Triazines; 1,3,5-triazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092242.txt b/BAFG/MSBNK-BAFG-CSL2311092242.txt index 52a1cbef84c..b8b6c303b3e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092242.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092242.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNC1=NC(=O)N=C(N)N1 CH$IUPAC: InChI=1S/C5H9N5O/c1-2-7-4-8-3(6)9-5(11)10-4/h2H2,1H3,(H4,6,7,8,9,10,11) CH$LINK: CAS 7313-54-4 CH$LINK: INCHIKEY XRVCXZWINJOORX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004105; Organic compounds; Organoheterocyclic compounds; Triazines; 1,3,5-triazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092243.txt b/BAFG/MSBNK-BAFG-CSL2311092243.txt index cded9ff0b2e..5bf547dcec1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092243.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092243.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNC1=NC(=O)N=C(N)N1 CH$IUPAC: InChI=1S/C5H9N5O/c1-2-7-4-8-3(6)9-5(11)10-4/h2H2,1H3,(H4,6,7,8,9,10,11) CH$LINK: CAS 7313-54-4 CH$LINK: INCHIKEY XRVCXZWINJOORX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004105; Organic compounds; Organoheterocyclic compounds; Triazines; 1,3,5-triazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092244.txt b/BAFG/MSBNK-BAFG-CSL2311092244.txt index 2c63657297d..62e4178736d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092244.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092244.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNC1=NC(=O)N=C(N)N1 CH$IUPAC: InChI=1S/C5H9N5O/c1-2-7-4-8-3(6)9-5(11)10-4/h2H2,1H3,(H4,6,7,8,9,10,11) CH$LINK: CAS 7313-54-4 CH$LINK: INCHIKEY XRVCXZWINJOORX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004105; Organic compounds; Organoheterocyclic compounds; Triazines; 1,3,5-triazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092245.txt b/BAFG/MSBNK-BAFG-CSL2311092245.txt index 9059c65af66..bd79a6cfa01 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092245.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092245.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(S[C@@H]2[C@@H](C(N2[C@H]1C(O)=O)=O)NC([C@@H](c3ccc(O)cc3)N)=O)C CH$IUPAC: InChI=1S/C16H19N3O5S/c1-16(2)11(15(23)24)19-13(22)10(14(19)25-16)18-12(21)9(17)7-3-5-8(20)6-4-7/h3-6,9-11,14,20H,17H2,1-2H3,(H,18,21)(H,23,24)/t9-,10-,11+,14-/m1/s1 CH$LINK: CAS 26787-78-0 CH$LINK: INCHIKEY LSQZJLSUYDQPKJ-NJBDSQKTSA-N +CH$LINK: ChemOnt CHEMONTID:0000162; Organic compounds; Organoheterocyclic compounds; Lactams; Beta lactams AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092246.txt b/BAFG/MSBNK-BAFG-CSL2311092246.txt index 52715f580ac..811a0c00f16 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092246.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092246.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(S[C@@H]2[C@@H](C(N2[C@H]1C(O)=O)=O)NC([C@@H](c3ccc(O)cc3)N)=O)C CH$IUPAC: InChI=1S/C16H19N3O5S/c1-16(2)11(15(23)24)19-13(22)10(14(19)25-16)18-12(21)9(17)7-3-5-8(20)6-4-7/h3-6,9-11,14,20H,17H2,1-2H3,(H,18,21)(H,23,24)/t9-,10-,11+,14-/m1/s1 CH$LINK: CAS 26787-78-0 CH$LINK: INCHIKEY LSQZJLSUYDQPKJ-NJBDSQKTSA-N +CH$LINK: ChemOnt CHEMONTID:0000162; Organic compounds; Organoheterocyclic compounds; Lactams; Beta lactams AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092247.txt b/BAFG/MSBNK-BAFG-CSL2311092247.txt index 3a521f75b01..a003f7bf4ad 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092247.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092247.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(S[C@@H]2[C@@H](C(N2[C@H]1C(O)=O)=O)NC([C@@H](c3ccc(O)cc3)N)=O)C CH$IUPAC: InChI=1S/C16H19N3O5S/c1-16(2)11(15(23)24)19-13(22)10(14(19)25-16)18-12(21)9(17)7-3-5-8(20)6-4-7/h3-6,9-11,14,20H,17H2,1-2H3,(H,18,21)(H,23,24)/t9-,10-,11+,14-/m1/s1 CH$LINK: CAS 26787-78-0 CH$LINK: INCHIKEY LSQZJLSUYDQPKJ-NJBDSQKTSA-N +CH$LINK: ChemOnt CHEMONTID:0000162; Organic compounds; Organoheterocyclic compounds; Lactams; Beta lactams AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092248.txt b/BAFG/MSBNK-BAFG-CSL2311092248.txt index 9b1787bbbba..f8f2a5197c4 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092248.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092248.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(S[C@@H]2[C@@H](C(N2[C@H]1C(O)=O)=O)NC([C@@H](c3ccc(O)cc3)N)=O)C CH$IUPAC: InChI=1S/C16H19N3O5S/c1-16(2)11(15(23)24)19-13(22)10(14(19)25-16)18-12(21)9(17)7-3-5-8(20)6-4-7/h3-6,9-11,14,20H,17H2,1-2H3,(H,18,21)(H,23,24)/t9-,10-,11+,14-/m1/s1 CH$LINK: CAS 26787-78-0 CH$LINK: INCHIKEY LSQZJLSUYDQPKJ-NJBDSQKTSA-N +CH$LINK: ChemOnt CHEMONTID:0000162; Organic compounds; Organoheterocyclic compounds; Lactams; Beta lactams AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092249.txt b/BAFG/MSBNK-BAFG-CSL2311092249.txt index e5f7bf1c898..4c337bb6c05 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092249.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092249.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(S[C@@H]2[C@@H](C(N2[C@H]1C(O)=O)=O)NC([C@@H](c3ccc(O)cc3)N)=O)C CH$IUPAC: InChI=1S/C16H19N3O5S/c1-16(2)11(15(23)24)19-13(22)10(14(19)25-16)18-12(21)9(17)7-3-5-8(20)6-4-7/h3-6,9-11,14,20H,17H2,1-2H3,(H,18,21)(H,23,24)/t9-,10-,11+,14-/m1/s1 CH$LINK: CAS 26787-78-0 CH$LINK: INCHIKEY LSQZJLSUYDQPKJ-NJBDSQKTSA-N +CH$LINK: ChemOnt CHEMONTID:0000162; Organic compounds; Organoheterocyclic compounds; Lactams; Beta lactams AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109225.txt b/BAFG/MSBNK-BAFG-CSL231109225.txt index 2632712462b..3fa2b780383 100644 --- a/BAFG/MSBNK-BAFG-CSL231109225.txt +++ b/BAFG/MSBNK-BAFG-CSL231109225.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCC CH$IUPAC: InChI=1S/C26H56N/c1-5-7-9-11-13-15-17-19-21-23-25-27(3,4)26-24-22-20-18-16-14-12-10-8-6-2/h5-26H2,1-4H3/q+1 CH$LINK: CAS 13146-86-6 CH$LINK: INCHIKEY QQJDHWMADUVRDL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092250.txt b/BAFG/MSBNK-BAFG-CSL2311092250.txt index b38a2ea623b..48c70579917 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092250.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092250.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(S[C@@H]2[C@@H](C(N2[C@H]1C(O)=O)=O)NC([C@@H](c3ccc(O)cc3)N)=O)C CH$IUPAC: InChI=1S/C16H19N3O5S/c1-16(2)11(15(23)24)19-13(22)10(14(19)25-16)18-12(21)9(17)7-3-5-8(20)6-4-7/h3-6,9-11,14,20H,17H2,1-2H3,(H,18,21)(H,23,24)/t9-,10-,11+,14-/m1/s1 CH$LINK: CAS 26787-78-0 CH$LINK: INCHIKEY LSQZJLSUYDQPKJ-NJBDSQKTSA-N +CH$LINK: ChemOnt CHEMONTID:0000162; Organic compounds; Organoheterocyclic compounds; Lactams; Beta lactams AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092251.txt b/BAFG/MSBNK-BAFG-CSL2311092251.txt index 02392b1e6f3..8521a3d29e0 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092251.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092251.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(S[C@@H]2[C@@H](C(N2[C@H]1C(O)=O)=O)NC([C@@H](c3ccc(O)cc3)N)=O)C CH$IUPAC: InChI=1S/C16H19N3O5S/c1-16(2)11(15(23)24)19-13(22)10(14(19)25-16)18-12(21)9(17)7-3-5-8(20)6-4-7/h3-6,9-11,14,20H,17H2,1-2H3,(H,18,21)(H,23,24)/t9-,10-,11+,14-/m1/s1 CH$LINK: CAS 26787-78-0 CH$LINK: INCHIKEY LSQZJLSUYDQPKJ-NJBDSQKTSA-N +CH$LINK: ChemOnt CHEMONTID:0000162; Organic compounds; Organoheterocyclic compounds; Lactams; Beta lactams AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092252.txt b/BAFG/MSBNK-BAFG-CSL2311092252.txt index 6e95d59dd2c..193dc41666a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092252.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092252.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(S[C@@H]2[C@@H](C(N2[C@H]1C(O)=O)=O)NC([C@@H](c3ccc(O)cc3)N)=O)C CH$IUPAC: InChI=1S/C16H19N3O5S/c1-16(2)11(15(23)24)19-13(22)10(14(19)25-16)18-12(21)9(17)7-3-5-8(20)6-4-7/h3-6,9-11,14,20H,17H2,1-2H3,(H,18,21)(H,23,24)/t9-,10-,11+,14-/m1/s1 CH$LINK: CAS 26787-78-0 CH$LINK: INCHIKEY LSQZJLSUYDQPKJ-NJBDSQKTSA-N +CH$LINK: ChemOnt CHEMONTID:0000162; Organic compounds; Organoheterocyclic compounds; Lactams; Beta lactams AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092253.txt b/BAFG/MSBNK-BAFG-CSL2311092253.txt index 3c540a2ba23..80faccf45da 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092253.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092253.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(S[C@@H]2[C@@H](C(N2[C@H]1C(O)=O)=O)NC([C@@H](c3ccc(O)cc3)N)=O)C CH$IUPAC: InChI=1S/C16H19N3O5S/c1-16(2)11(15(23)24)19-13(22)10(14(19)25-16)18-12(21)9(17)7-3-5-8(20)6-4-7/h3-6,9-11,14,20H,17H2,1-2H3,(H,18,21)(H,23,24)/t9-,10-,11+,14-/m1/s1 CH$LINK: CAS 26787-78-0 CH$LINK: INCHIKEY LSQZJLSUYDQPKJ-NJBDSQKTSA-N +CH$LINK: ChemOnt CHEMONTID:0000162; Organic compounds; Organoheterocyclic compounds; Lactams; Beta lactams AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092254.txt b/BAFG/MSBNK-BAFG-CSL2311092254.txt index 7fecdd0d7ba..3edcca205ca 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092254.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092254.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(S[C@@H]2[C@@H](C(N2[C@H]1C(O)=O)=O)NC([C@@H](c3ccc(O)cc3)N)=O)C CH$IUPAC: InChI=1S/C16H19N3O5S/c1-16(2)11(15(23)24)19-13(22)10(14(19)25-16)18-12(21)9(17)7-3-5-8(20)6-4-7/h3-6,9-11,14,20H,17H2,1-2H3,(H,18,21)(H,23,24)/t9-,10-,11+,14-/m1/s1 CH$LINK: CAS 26787-78-0 CH$LINK: INCHIKEY LSQZJLSUYDQPKJ-NJBDSQKTSA-N +CH$LINK: ChemOnt CHEMONTID:0000162; Organic compounds; Organoheterocyclic compounds; Lactams; Beta lactams AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092255.txt b/BAFG/MSBNK-BAFG-CSL2311092255.txt index 9626f8a890e..91116be0f95 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092255.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092255.txt @@ -15,6 +15,7 @@ CH$SMILES: FC(F)(F)COc1ccc(OCC(F)(F)F)c(c1)C(=O)NCC2CCCCN2 CH$IUPAC: InChI=1S/C17H20F6N2O3/c18-16(19,20)9-27-12-4-5-14(28-10-17(21,22)23)13(7-12)15(26)25-8-11-3-1-2-6-24-11/h4-5,7,11,24H,1-3,6,8-10H2,(H,25,26) CH$LINK: CAS 54143-55-4 CH$LINK: INCHIKEY DJBNUMBKLMJRSA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092256.txt b/BAFG/MSBNK-BAFG-CSL2311092256.txt index e7ccce5e6b6..2f6778346a1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092256.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092256.txt @@ -15,6 +15,7 @@ CH$SMILES: FC(F)(F)COc1ccc(OCC(F)(F)F)c(c1)C(=O)NCC2CCCCN2 CH$IUPAC: InChI=1S/C17H20F6N2O3/c18-16(19,20)9-27-12-4-5-14(28-10-17(21,22)23)13(7-12)15(26)25-8-11-3-1-2-6-24-11/h4-5,7,11,24H,1-3,6,8-10H2,(H,25,26) CH$LINK: CAS 54143-55-4 CH$LINK: INCHIKEY DJBNUMBKLMJRSA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092257.txt b/BAFG/MSBNK-BAFG-CSL2311092257.txt index 5d6247f202a..7a67ce3f4a5 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092257.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092257.txt @@ -15,6 +15,7 @@ CH$SMILES: FC(F)(F)COc1ccc(OCC(F)(F)F)c(c1)C(=O)NCC2CCCCN2 CH$IUPAC: InChI=1S/C17H20F6N2O3/c18-16(19,20)9-27-12-4-5-14(28-10-17(21,22)23)13(7-12)15(26)25-8-11-3-1-2-6-24-11/h4-5,7,11,24H,1-3,6,8-10H2,(H,25,26) CH$LINK: CAS 54143-55-4 CH$LINK: INCHIKEY DJBNUMBKLMJRSA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092258.txt b/BAFG/MSBNK-BAFG-CSL2311092258.txt index ae68d9f73ae..3c8baf2097a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092258.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092258.txt @@ -15,6 +15,7 @@ CH$SMILES: FC(F)(F)COc1ccc(OCC(F)(F)F)c(c1)C(=O)NCC2CCCCN2 CH$IUPAC: InChI=1S/C17H20F6N2O3/c18-16(19,20)9-27-12-4-5-14(28-10-17(21,22)23)13(7-12)15(26)25-8-11-3-1-2-6-24-11/h4-5,7,11,24H,1-3,6,8-10H2,(H,25,26) CH$LINK: CAS 54143-55-4 CH$LINK: INCHIKEY DJBNUMBKLMJRSA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092259.txt b/BAFG/MSBNK-BAFG-CSL2311092259.txt index 4c5d50109ac..cac9df804cc 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092259.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092259.txt @@ -15,6 +15,7 @@ CH$SMILES: FC(F)(F)COc1ccc(OCC(F)(F)F)c(c1)C(=O)NCC2CCCCN2 CH$IUPAC: InChI=1S/C17H20F6N2O3/c18-16(19,20)9-27-12-4-5-14(28-10-17(21,22)23)13(7-12)15(26)25-8-11-3-1-2-6-24-11/h4-5,7,11,24H,1-3,6,8-10H2,(H,25,26) CH$LINK: CAS 54143-55-4 CH$LINK: INCHIKEY DJBNUMBKLMJRSA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109226.txt b/BAFG/MSBNK-BAFG-CSL231109226.txt index 112c30b601c..aa990c61b97 100644 --- a/BAFG/MSBNK-BAFG-CSL231109226.txt +++ b/BAFG/MSBNK-BAFG-CSL231109226.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCC CH$IUPAC: InChI=1S/C26H56N/c1-5-7-9-11-13-15-17-19-21-23-25-27(3,4)26-24-22-20-18-16-14-12-10-8-6-2/h5-26H2,1-4H3/q+1 CH$LINK: CAS 13146-86-6 CH$LINK: INCHIKEY QQJDHWMADUVRDL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092260.txt b/BAFG/MSBNK-BAFG-CSL2311092260.txt index 6a9996d6db6..7f4badf2cae 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092260.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092260.txt @@ -15,6 +15,7 @@ CH$SMILES: FC(F)(F)COc1ccc(OCC(F)(F)F)c(c1)C(=O)NCC2CCCCN2 CH$IUPAC: InChI=1S/C17H20F6N2O3/c18-16(19,20)9-27-12-4-5-14(28-10-17(21,22)23)13(7-12)15(26)25-8-11-3-1-2-6-24-11/h4-5,7,11,24H,1-3,6,8-10H2,(H,25,26) CH$LINK: CAS 54143-55-4 CH$LINK: INCHIKEY DJBNUMBKLMJRSA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092261.txt b/BAFG/MSBNK-BAFG-CSL2311092261.txt index 8e76d415f4c..8a45dc9edf3 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092261.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092261.txt @@ -15,6 +15,7 @@ CH$SMILES: FC(F)(F)COc1ccc(OCC(F)(F)F)c(c1)C(=O)NCC2CCCCN2 CH$IUPAC: InChI=1S/C17H20F6N2O3/c18-16(19,20)9-27-12-4-5-14(28-10-17(21,22)23)13(7-12)15(26)25-8-11-3-1-2-6-24-11/h4-5,7,11,24H,1-3,6,8-10H2,(H,25,26) CH$LINK: CAS 54143-55-4 CH$LINK: INCHIKEY DJBNUMBKLMJRSA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092262.txt b/BAFG/MSBNK-BAFG-CSL2311092262.txt index c6566d09143..9eaa7accbf2 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092262.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092262.txt @@ -15,6 +15,7 @@ CH$SMILES: FC(F)(F)COc1ccc(OCC(F)(F)F)c(c1)C(=O)NCC2CCCCN2 CH$IUPAC: InChI=1S/C17H20F6N2O3/c18-16(19,20)9-27-12-4-5-14(28-10-17(21,22)23)13(7-12)15(26)25-8-11-3-1-2-6-24-11/h4-5,7,11,24H,1-3,6,8-10H2,(H,25,26) CH$LINK: CAS 54143-55-4 CH$LINK: INCHIKEY DJBNUMBKLMJRSA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092263.txt b/BAFG/MSBNK-BAFG-CSL2311092263.txt index bb5b709cb62..9cc68a39c42 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092263.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092263.txt @@ -15,6 +15,7 @@ CH$SMILES: OC(=O)c1cc(I)cc(I)c1I CH$IUPAC: InChI=1S/C7H3I3O2/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2H,(H,11,12) CH$LINK: CAS 88-82-4 CH$LINK: INCHIKEY ZMZGFLUUZLELNE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092264.txt b/BAFG/MSBNK-BAFG-CSL2311092264.txt index 1c44b4c2a3e..2e0d90ffe3c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092264.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092264.txt @@ -15,6 +15,7 @@ CH$SMILES: OC(=O)c1cc(I)cc(I)c1I CH$IUPAC: InChI=1S/C7H3I3O2/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2H,(H,11,12) CH$LINK: CAS 88-82-4 CH$LINK: INCHIKEY ZMZGFLUUZLELNE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092265.txt b/BAFG/MSBNK-BAFG-CSL2311092265.txt index 124fd76da16..4ab3d0c02af 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092265.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092265.txt @@ -15,6 +15,7 @@ CH$SMILES: OC(=O)c1cc(I)cc(I)c1I CH$IUPAC: InChI=1S/C7H3I3O2/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2H,(H,11,12) CH$LINK: CAS 88-82-4 CH$LINK: INCHIKEY ZMZGFLUUZLELNE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092266.txt b/BAFG/MSBNK-BAFG-CSL2311092266.txt index 2ffa98edfa2..853736a4510 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092266.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092266.txt @@ -15,6 +15,7 @@ CH$SMILES: OC(=O)c1cc(I)cc(I)c1I CH$IUPAC: InChI=1S/C7H3I3O2/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2H,(H,11,12) CH$LINK: CAS 88-82-4 CH$LINK: INCHIKEY ZMZGFLUUZLELNE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092267.txt b/BAFG/MSBNK-BAFG-CSL2311092267.txt index de9889ecde4..fac2c29427b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092267.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092267.txt @@ -15,6 +15,7 @@ CH$SMILES: OC(=O)c1cc(I)cc(I)c1I CH$IUPAC: InChI=1S/C7H3I3O2/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2H,(H,11,12) CH$LINK: CAS 88-82-4 CH$LINK: INCHIKEY ZMZGFLUUZLELNE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092268.txt b/BAFG/MSBNK-BAFG-CSL2311092268.txt index 3150817a0df..13e02cb8228 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092268.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092268.txt @@ -15,6 +15,7 @@ CH$SMILES: OC(=O)c1cc(I)cc(I)c1I CH$IUPAC: InChI=1S/C7H3I3O2/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2H,(H,11,12) CH$LINK: CAS 88-82-4 CH$LINK: INCHIKEY ZMZGFLUUZLELNE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092269.txt b/BAFG/MSBNK-BAFG-CSL2311092269.txt index 90f323e04ae..4a4ae4f3125 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092269.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092269.txt @@ -15,6 +15,7 @@ CH$SMILES: OC(=O)c1cc(I)cc(I)c1I CH$IUPAC: InChI=1S/C7H3I3O2/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2H,(H,11,12) CH$LINK: CAS 88-82-4 CH$LINK: INCHIKEY ZMZGFLUUZLELNE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109227.txt b/BAFG/MSBNK-BAFG-CSL231109227.txt index 4b2506481c1..a09122ff968 100644 --- a/BAFG/MSBNK-BAFG-CSL231109227.txt +++ b/BAFG/MSBNK-BAFG-CSL231109227.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCC CH$IUPAC: InChI=1S/C26H56N/c1-5-7-9-11-13-15-17-19-21-23-25-27(3,4)26-24-22-20-18-16-14-12-10-8-6-2/h5-26H2,1-4H3/q+1 CH$LINK: CAS 13146-86-6 CH$LINK: INCHIKEY QQJDHWMADUVRDL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092270.txt b/BAFG/MSBNK-BAFG-CSL2311092270.txt index 0e0bb56353a..ad1224c8a60 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092270.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092270.txt @@ -15,6 +15,7 @@ CH$SMILES: OC(=O)c1cc(I)cc(I)c1I CH$IUPAC: InChI=1S/C7H3I3O2/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2H,(H,11,12) CH$LINK: CAS 88-82-4 CH$LINK: INCHIKEY ZMZGFLUUZLELNE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092271.txt b/BAFG/MSBNK-BAFG-CSL2311092271.txt index 82aa94d8cac..9d7aae26078 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092271.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092271.txt @@ -15,6 +15,7 @@ CH$SMILES: OC(=O)c1cc(I)cc(I)c1I CH$IUPAC: InChI=1S/C7H3I3O2/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2H,(H,11,12) CH$LINK: CAS 88-82-4 CH$LINK: INCHIKEY ZMZGFLUUZLELNE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092272.txt b/BAFG/MSBNK-BAFG-CSL2311092272.txt index 305dddde5f0..d8ad4bf8c90 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092272.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092272.txt @@ -15,6 +15,7 @@ CH$SMILES: OC(=O)c1cc(I)cc(I)c1I CH$IUPAC: InChI=1S/C7H3I3O2/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2H,(H,11,12) CH$LINK: CAS 88-82-4 CH$LINK: INCHIKEY ZMZGFLUUZLELNE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092273.txt b/BAFG/MSBNK-BAFG-CSL2311092273.txt index d219356c293..ba99179b83a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092273.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092273.txt @@ -15,6 +15,7 @@ CH$SMILES: OC(=O)c1cc(I)cc(I)c1I CH$IUPAC: InChI=1S/C7H3I3O2/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2H,(H,11,12) CH$LINK: CAS 88-82-4 CH$LINK: INCHIKEY ZMZGFLUUZLELNE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092274.txt b/BAFG/MSBNK-BAFG-CSL2311092274.txt index 8d75e44456d..4a383e9dfd9 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092274.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092274.txt @@ -15,6 +15,7 @@ CH$SMILES: OC(=O)c1cc(I)cc(I)c1I CH$IUPAC: InChI=1S/C7H3I3O2/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2H,(H,11,12) CH$LINK: CAS 88-82-4 CH$LINK: INCHIKEY ZMZGFLUUZLELNE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092275.txt b/BAFG/MSBNK-BAFG-CSL2311092275.txt index 43f0b8dd547..a39c478b633 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092275.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092275.txt @@ -15,6 +15,7 @@ CH$SMILES: OC(=O)c1cc(I)cc(I)c1I CH$IUPAC: InChI=1S/C7H3I3O2/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2H,(H,11,12) CH$LINK: CAS 88-82-4 CH$LINK: INCHIKEY ZMZGFLUUZLELNE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092276.txt b/BAFG/MSBNK-BAFG-CSL2311092276.txt index c02ba3864bf..1dac4a2273b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092276.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092276.txt @@ -15,6 +15,7 @@ CH$SMILES: OC(=O)c1cc(I)cc(I)c1I CH$IUPAC: InChI=1S/C7H3I3O2/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2H,(H,11,12) CH$LINK: CAS 88-82-4 CH$LINK: INCHIKEY ZMZGFLUUZLELNE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092277.txt b/BAFG/MSBNK-BAFG-CSL2311092277.txt index 926dfbf8986..e540bfd2647 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092277.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092277.txt @@ -15,6 +15,7 @@ CH$SMILES: OC(=O)c1cc(I)cc(I)c1I CH$IUPAC: InChI=1S/C7H3I3O2/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2H,(H,11,12) CH$LINK: CAS 88-82-4 CH$LINK: INCHIKEY ZMZGFLUUZLELNE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092278.txt b/BAFG/MSBNK-BAFG-CSL2311092278.txt index 92941aa4940..92c7493ce20 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092278.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092278.txt @@ -15,6 +15,7 @@ CH$SMILES: OC(=O)c1cc(I)cc(I)c1I CH$IUPAC: InChI=1S/C7H3I3O2/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2H,(H,11,12) CH$LINK: CAS 88-82-4 CH$LINK: INCHIKEY ZMZGFLUUZLELNE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092279.txt b/BAFG/MSBNK-BAFG-CSL2311092279.txt index 8a46e44a1f6..fa8ef822343 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092279.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092279.txt @@ -15,6 +15,7 @@ CH$SMILES: NC(=O)N1c2ccccc2C=Cc3cc(O)ccc13 CH$IUPAC: InChI=1S/C15H12N2O2/c16-15(19)17-13-4-2-1-3-10(13)5-6-11-9-12(18)7-8-14(11)17/h1-9,18H,(H2,16,19) CH$LINK: CAS 68011-66-5 CH$LINK: INCHIKEY VPZIYMMSJFWLSP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000320; Organic compounds; Organoheterocyclic compounds; Benzazepines; Dibenzazepines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109228.txt b/BAFG/MSBNK-BAFG-CSL231109228.txt index c452d56e781..b17b8540c1f 100644 --- a/BAFG/MSBNK-BAFG-CSL231109228.txt +++ b/BAFG/MSBNK-BAFG-CSL231109228.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCC CH$IUPAC: InChI=1S/C26H56N/c1-5-7-9-11-13-15-17-19-21-23-25-27(3,4)26-24-22-20-18-16-14-12-10-8-6-2/h5-26H2,1-4H3/q+1 CH$LINK: CAS 13146-86-6 CH$LINK: INCHIKEY QQJDHWMADUVRDL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092280.txt b/BAFG/MSBNK-BAFG-CSL2311092280.txt index 0fd2e83c4cd..7e610591d26 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092280.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092280.txt @@ -15,6 +15,7 @@ CH$SMILES: NC(=O)N1c2ccccc2C=Cc3cc(O)ccc13 CH$IUPAC: InChI=1S/C15H12N2O2/c16-15(19)17-13-4-2-1-3-10(13)5-6-11-9-12(18)7-8-14(11)17/h1-9,18H,(H2,16,19) CH$LINK: CAS 68011-66-5 CH$LINK: INCHIKEY VPZIYMMSJFWLSP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000320; Organic compounds; Organoheterocyclic compounds; Benzazepines; Dibenzazepines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092281.txt b/BAFG/MSBNK-BAFG-CSL2311092281.txt index a04a7788b1a..a9279539b9e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092281.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092281.txt @@ -15,6 +15,7 @@ CH$SMILES: NC(=O)N1c2ccccc2C=Cc3cc(O)ccc13 CH$IUPAC: InChI=1S/C15H12N2O2/c16-15(19)17-13-4-2-1-3-10(13)5-6-11-9-12(18)7-8-14(11)17/h1-9,18H,(H2,16,19) CH$LINK: CAS 68011-66-5 CH$LINK: INCHIKEY VPZIYMMSJFWLSP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000320; Organic compounds; Organoheterocyclic compounds; Benzazepines; Dibenzazepines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092282.txt b/BAFG/MSBNK-BAFG-CSL2311092282.txt index fec3247fb40..8fb5e9a7fc9 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092282.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092282.txt @@ -15,6 +15,7 @@ CH$SMILES: NC(=O)N1c2ccccc2C=Cc3cc(O)ccc13 CH$IUPAC: InChI=1S/C15H12N2O2/c16-15(19)17-13-4-2-1-3-10(13)5-6-11-9-12(18)7-8-14(11)17/h1-9,18H,(H2,16,19) CH$LINK: CAS 68011-66-5 CH$LINK: INCHIKEY VPZIYMMSJFWLSP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000320; Organic compounds; Organoheterocyclic compounds; Benzazepines; Dibenzazepines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092283.txt b/BAFG/MSBNK-BAFG-CSL2311092283.txt index 16df49b5de4..246bbc273ba 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092283.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092283.txt @@ -15,6 +15,7 @@ CH$SMILES: NC(=O)N1c2ccccc2C=Cc3cc(O)ccc13 CH$IUPAC: InChI=1S/C15H12N2O2/c16-15(19)17-13-4-2-1-3-10(13)5-6-11-9-12(18)7-8-14(11)17/h1-9,18H,(H2,16,19) CH$LINK: CAS 68011-66-5 CH$LINK: INCHIKEY VPZIYMMSJFWLSP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000320; Organic compounds; Organoheterocyclic compounds; Benzazepines; Dibenzazepines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092284.txt b/BAFG/MSBNK-BAFG-CSL2311092284.txt index 1a0d249dc2d..e05f88b8f80 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092284.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092284.txt @@ -15,6 +15,7 @@ CH$SMILES: NC(=O)N1c2ccccc2C=Cc3cc(O)ccc13 CH$IUPAC: InChI=1S/C15H12N2O2/c16-15(19)17-13-4-2-1-3-10(13)5-6-11-9-12(18)7-8-14(11)17/h1-9,18H,(H2,16,19) CH$LINK: CAS 68011-66-5 CH$LINK: INCHIKEY VPZIYMMSJFWLSP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000320; Organic compounds; Organoheterocyclic compounds; Benzazepines; Dibenzazepines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092285.txt b/BAFG/MSBNK-BAFG-CSL2311092285.txt index 34ea5d2ed78..51c740a0814 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092285.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092285.txt @@ -15,6 +15,7 @@ CH$SMILES: NC(=O)N1c2ccccc2C=Cc3cc(O)ccc13 CH$IUPAC: InChI=1S/C15H12N2O2/c16-15(19)17-13-4-2-1-3-10(13)5-6-11-9-12(18)7-8-14(11)17/h1-9,18H,(H2,16,19) CH$LINK: CAS 68011-66-5 CH$LINK: INCHIKEY VPZIYMMSJFWLSP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000320; Organic compounds; Organoheterocyclic compounds; Benzazepines; Dibenzazepines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092286.txt b/BAFG/MSBNK-BAFG-CSL2311092286.txt index cb4427944b5..3e0b3ffcd4e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092286.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092286.txt @@ -15,6 +15,7 @@ CH$SMILES: NC(=O)N1c2ccccc2C=Cc3cc(O)ccc13 CH$IUPAC: InChI=1S/C15H12N2O2/c16-15(19)17-13-4-2-1-3-10(13)5-6-11-9-12(18)7-8-14(11)17/h1-9,18H,(H2,16,19) CH$LINK: CAS 68011-66-5 CH$LINK: INCHIKEY VPZIYMMSJFWLSP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000320; Organic compounds; Organoheterocyclic compounds; Benzazepines; Dibenzazepines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092287.txt b/BAFG/MSBNK-BAFG-CSL2311092287.txt index fb8e4ca4342..db2e9f75c7e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092287.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092287.txt @@ -15,6 +15,7 @@ CH$SMILES: NC(=O)N1c2ccccc2C=Cc3cc(O)ccc13 CH$IUPAC: InChI=1S/C15H12N2O2/c16-15(19)17-13-4-2-1-3-10(13)5-6-11-9-12(18)7-8-14(11)17/h1-9,18H,(H2,16,19) CH$LINK: CAS 68011-66-5 CH$LINK: INCHIKEY VPZIYMMSJFWLSP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000320; Organic compounds; Organoheterocyclic compounds; Benzazepines; Dibenzazepines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092288.txt b/BAFG/MSBNK-BAFG-CSL2311092288.txt index 52c3a6b3f2a..e55c5f8f46d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092288.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092288.txt @@ -15,6 +15,7 @@ CH$SMILES: NC(=O)N1c2ccccc2C=Cc3cc(O)ccc13 CH$IUPAC: InChI=1S/C15H12N2O2/c16-15(19)17-13-4-2-1-3-10(13)5-6-11-9-12(18)7-8-14(11)17/h1-9,18H,(H2,16,19) CH$LINK: CAS 68011-66-5 CH$LINK: INCHIKEY VPZIYMMSJFWLSP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000320; Organic compounds; Organoheterocyclic compounds; Benzazepines; Dibenzazepines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092289.txt b/BAFG/MSBNK-BAFG-CSL2311092289.txt index 11dca4dc9f8..005ceb90c87 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092289.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092289.txt @@ -15,6 +15,7 @@ CH$SMILES: NC(=O)N1c2ccccc2C=Cc3cc(O)ccc13 CH$IUPAC: InChI=1S/C15H12N2O2/c16-15(19)17-13-4-2-1-3-10(13)5-6-11-9-12(18)7-8-14(11)17/h1-9,18H,(H2,16,19) CH$LINK: CAS 68011-66-5 CH$LINK: INCHIKEY VPZIYMMSJFWLSP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000320; Organic compounds; Organoheterocyclic compounds; Benzazepines; Dibenzazepines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109229.txt b/BAFG/MSBNK-BAFG-CSL231109229.txt index 421cf266a24..9161f15a567 100644 --- a/BAFG/MSBNK-BAFG-CSL231109229.txt +++ b/BAFG/MSBNK-BAFG-CSL231109229.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCC CH$IUPAC: InChI=1S/C26H56N/c1-5-7-9-11-13-15-17-19-21-23-25-27(3,4)26-24-22-20-18-16-14-12-10-8-6-2/h5-26H2,1-4H3/q+1 CH$LINK: CAS 13146-86-6 CH$LINK: INCHIKEY QQJDHWMADUVRDL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092290.txt b/BAFG/MSBNK-BAFG-CSL2311092290.txt index 19c361430ba..6dcafa5d3b4 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092290.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092290.txt @@ -15,6 +15,7 @@ CH$SMILES: NC(=O)N1c2ccccc2C=Cc3cc(O)ccc13 CH$IUPAC: InChI=1S/C15H12N2O2/c16-15(19)17-13-4-2-1-3-10(13)5-6-11-9-12(18)7-8-14(11)17/h1-9,18H,(H2,16,19) CH$LINK: CAS 68011-66-5 CH$LINK: INCHIKEY VPZIYMMSJFWLSP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000320; Organic compounds; Organoheterocyclic compounds; Benzazepines; Dibenzazepines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092291.txt b/BAFG/MSBNK-BAFG-CSL2311092291.txt index 56188d2eb76..c1d5bb54517 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092291.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092291.txt @@ -15,6 +15,7 @@ CH$SMILES: NC(=O)N1c2ccccc2C=Cc3cc(O)ccc13 CH$IUPAC: InChI=1S/C15H12N2O2/c16-15(19)17-13-4-2-1-3-10(13)5-6-11-9-12(18)7-8-14(11)17/h1-9,18H,(H2,16,19) CH$LINK: CAS 68011-66-5 CH$LINK: INCHIKEY VPZIYMMSJFWLSP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000320; Organic compounds; Organoheterocyclic compounds; Benzazepines; Dibenzazepines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092292.txt b/BAFG/MSBNK-BAFG-CSL2311092292.txt index f668177f33b..f2819a34748 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092292.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092292.txt @@ -15,6 +15,7 @@ CH$SMILES: NC(=O)N1c2ccccc2C=Cc3cc(O)ccc13 CH$IUPAC: InChI=1S/C15H12N2O2/c16-15(19)17-13-4-2-1-3-10(13)5-6-11-9-12(18)7-8-14(11)17/h1-9,18H,(H2,16,19) CH$LINK: CAS 68011-66-5 CH$LINK: INCHIKEY VPZIYMMSJFWLSP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000320; Organic compounds; Organoheterocyclic compounds; Benzazepines; Dibenzazepines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092293.txt b/BAFG/MSBNK-BAFG-CSL2311092293.txt index 1d6749a8ab3..6c33a20b178 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092293.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092293.txt @@ -15,6 +15,7 @@ CH$SMILES: NC(=O)N1c2ccccc2C=Cc3cc(O)ccc13 CH$IUPAC: InChI=1S/C15H12N2O2/c16-15(19)17-13-4-2-1-3-10(13)5-6-11-9-12(18)7-8-14(11)17/h1-9,18H,(H2,16,19) CH$LINK: CAS 68011-66-5 CH$LINK: INCHIKEY VPZIYMMSJFWLSP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000320; Organic compounds; Organoheterocyclic compounds; Benzazepines; Dibenzazepines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092294.txt b/BAFG/MSBNK-BAFG-CSL2311092294.txt index 85596864c9d..8c56e29a480 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092294.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092294.txt @@ -15,6 +15,7 @@ CH$SMILES: NC(=O)N1c2ccccc2C=Cc3cc(O)ccc13 CH$IUPAC: InChI=1S/C15H12N2O2/c16-15(19)17-13-4-2-1-3-10(13)5-6-11-9-12(18)7-8-14(11)17/h1-9,18H,(H2,16,19) CH$LINK: CAS 68011-66-5 CH$LINK: INCHIKEY VPZIYMMSJFWLSP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000320; Organic compounds; Organoheterocyclic compounds; Benzazepines; Dibenzazepines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092295.txt b/BAFG/MSBNK-BAFG-CSL2311092295.txt index 08ed479fe20..23a7f67f039 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092295.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092295.txt @@ -15,6 +15,7 @@ CH$SMILES: CNC(c1c(I)c(C(O)=O)c(I)c(NC(C)=O)c1I)=O CH$IUPAC: InChI=1S/C11H9I3N2O4/c1-3(17)16-9-7(13)4(10(18)15-2)6(12)5(8(9)14)11(19)20/h1-2H3,(H,15,18)(H,16,17)(H,19,20) CH$LINK: CAS 2276-90-6 CH$LINK: INCHIKEY UXIGWFXRQKWHHA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092296.txt b/BAFG/MSBNK-BAFG-CSL2311092296.txt index 21195d4543d..530ecbcec57 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092296.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092296.txt @@ -15,6 +15,7 @@ CH$SMILES: CNC(c1c(I)c(C(O)=O)c(I)c(NC(C)=O)c1I)=O CH$IUPAC: InChI=1S/C11H9I3N2O4/c1-3(17)16-9-7(13)4(10(18)15-2)6(12)5(8(9)14)11(19)20/h1-2H3,(H,15,18)(H,16,17)(H,19,20) CH$LINK: CAS 2276-90-6 CH$LINK: INCHIKEY UXIGWFXRQKWHHA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092297.txt b/BAFG/MSBNK-BAFG-CSL2311092297.txt index 3adddbfc114..144c76f3326 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092297.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092297.txt @@ -15,6 +15,7 @@ CH$SMILES: CNC(c1c(I)c(C(O)=O)c(I)c(NC(C)=O)c1I)=O CH$IUPAC: InChI=1S/C11H9I3N2O4/c1-3(17)16-9-7(13)4(10(18)15-2)6(12)5(8(9)14)11(19)20/h1-2H3,(H,15,18)(H,16,17)(H,19,20) CH$LINK: CAS 2276-90-6 CH$LINK: INCHIKEY UXIGWFXRQKWHHA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092298.txt b/BAFG/MSBNK-BAFG-CSL2311092298.txt index 31793383bfb..c7b20645a8f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092298.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092298.txt @@ -15,6 +15,7 @@ CH$SMILES: CNC(c1c(I)c(C(O)=O)c(I)c(NC(C)=O)c1I)=O CH$IUPAC: InChI=1S/C11H9I3N2O4/c1-3(17)16-9-7(13)4(10(18)15-2)6(12)5(8(9)14)11(19)20/h1-2H3,(H,15,18)(H,16,17)(H,19,20) CH$LINK: CAS 2276-90-6 CH$LINK: INCHIKEY UXIGWFXRQKWHHA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092299.txt b/BAFG/MSBNK-BAFG-CSL2311092299.txt index 1c0a9f45f0f..4518d3ae36b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092299.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092299.txt @@ -15,6 +15,7 @@ CH$SMILES: CNC(c1c(I)c(C(O)=O)c(I)c(NC(C)=O)c1I)=O CH$IUPAC: InChI=1S/C11H9I3N2O4/c1-3(17)16-9-7(13)4(10(18)15-2)6(12)5(8(9)14)11(19)20/h1-2H3,(H,15,18)(H,16,17)(H,19,20) CH$LINK: CAS 2276-90-6 CH$LINK: INCHIKEY UXIGWFXRQKWHHA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23110923.txt b/BAFG/MSBNK-BAFG-CSL23110923.txt index 47db1990896..1cb1036480f 100644 --- a/BAFG/MSBNK-BAFG-CSL23110923.txt +++ b/BAFG/MSBNK-BAFG-CSL23110923.txt @@ -14,6 +14,7 @@ CH$SMILES: O=C(C[N+](C)(CC1=CC=CC=C1)C)NCCCCCCCCCCCCCCCC CH$IUPAC: InChI=1S/C27H48N2O/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-28-27(30)25-29(2,3)24-26-21-18-17-19-22-26/h17-19,21-22H,4-16,20,23-25H2,1-3H3/p+1 CH$LINK: CAS 194874-48-1 CH$LINK: INCHIKEY JPYMIDLPHIHRNY-UHFFFAOYSA-O +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109230.txt b/BAFG/MSBNK-BAFG-CSL231109230.txt index bc1f25b50fa..73f3b21c6f7 100644 --- a/BAFG/MSBNK-BAFG-CSL231109230.txt +++ b/BAFG/MSBNK-BAFG-CSL231109230.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCC CH$IUPAC: InChI=1S/C26H56N/c1-5-7-9-11-13-15-17-19-21-23-25-27(3,4)26-24-22-20-18-16-14-12-10-8-6-2/h5-26H2,1-4H3/q+1 CH$LINK: CAS 13146-86-6 CH$LINK: INCHIKEY QQJDHWMADUVRDL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092300.txt b/BAFG/MSBNK-BAFG-CSL2311092300.txt index 62266fe1d1a..347fc303924 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092300.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092300.txt @@ -15,6 +15,7 @@ CH$SMILES: CNC(c1c(I)c(C(O)=O)c(I)c(NC(C)=O)c1I)=O CH$IUPAC: InChI=1S/C11H9I3N2O4/c1-3(17)16-9-7(13)4(10(18)15-2)6(12)5(8(9)14)11(19)20/h1-2H3,(H,15,18)(H,16,17)(H,19,20) CH$LINK: CAS 2276-90-6 CH$LINK: INCHIKEY UXIGWFXRQKWHHA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092301.txt b/BAFG/MSBNK-BAFG-CSL2311092301.txt index 03e1a916b2a..6d1a87f84f1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092301.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092301.txt @@ -15,6 +15,7 @@ CH$SMILES: CNC(c1c(I)c(C(O)=O)c(I)c(NC(C)=O)c1I)=O CH$IUPAC: InChI=1S/C11H9I3N2O4/c1-3(17)16-9-7(13)4(10(18)15-2)6(12)5(8(9)14)11(19)20/h1-2H3,(H,15,18)(H,16,17)(H,19,20) CH$LINK: CAS 2276-90-6 CH$LINK: INCHIKEY UXIGWFXRQKWHHA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092302.txt b/BAFG/MSBNK-BAFG-CSL2311092302.txt index 892b2947660..11fc707717d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092302.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092302.txt @@ -15,6 +15,7 @@ CH$SMILES: CNC(c1c(I)c(C(O)=O)c(I)c(NC(C)=O)c1I)=O CH$IUPAC: InChI=1S/C11H9I3N2O4/c1-3(17)16-9-7(13)4(10(18)15-2)6(12)5(8(9)14)11(19)20/h1-2H3,(H,15,18)(H,16,17)(H,19,20) CH$LINK: CAS 2276-90-6 CH$LINK: INCHIKEY UXIGWFXRQKWHHA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092303.txt b/BAFG/MSBNK-BAFG-CSL2311092303.txt index f3afbdb6f79..dc1daf84695 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092303.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092303.txt @@ -15,6 +15,7 @@ CH$SMILES: CNC(c1c(I)c(C(O)=O)c(I)c(NC(C)=O)c1I)=O CH$IUPAC: InChI=1S/C11H9I3N2O4/c1-3(17)16-9-7(13)4(10(18)15-2)6(12)5(8(9)14)11(19)20/h1-2H3,(H,15,18)(H,16,17)(H,19,20) CH$LINK: CAS 2276-90-6 CH$LINK: INCHIKEY UXIGWFXRQKWHHA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092304.txt b/BAFG/MSBNK-BAFG-CSL2311092304.txt index d1cb05ae1b4..4e9b41f3bcd 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092304.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092304.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CN2C(=NN=C2C(F)(F)F)CN1C(=O)CC(CC3=CC(=C(C=C3F)F)F)NS(=O)(=O)O CH$IUPAC: InChI=1S/C16H15F6N5O4S/c17-10-6-12(19)11(18)4-8(10)3-9(25-32(29,30)31)5-14(28)26-1-2-27-13(7-26)23-24-15(27)16(20,21)22/h4,6,9,25H,1-3,5,7H2,(H,29,30,31) CH$LINK: CAS 940002-57-3 CH$LINK: INCHIKEY AOWQKFDVSZMKPA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000186; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092305.txt b/BAFG/MSBNK-BAFG-CSL2311092305.txt index 0d100284852..57415de7f6f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092305.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092305.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CN2C(=NN=C2C(F)(F)F)CN1C(=O)CC(CC3=CC(=C(C=C3F)F)F)NS(=O)(=O)O CH$IUPAC: InChI=1S/C16H15F6N5O4S/c17-10-6-12(19)11(18)4-8(10)3-9(25-32(29,30)31)5-14(28)26-1-2-27-13(7-26)23-24-15(27)16(20,21)22/h4,6,9,25H,1-3,5,7H2,(H,29,30,31) CH$LINK: CAS 940002-57-3 CH$LINK: INCHIKEY AOWQKFDVSZMKPA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000186; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092306.txt b/BAFG/MSBNK-BAFG-CSL2311092306.txt index a6dbf504391..d60f7f09579 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092306.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092306.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CN2C(=NN=C2C(F)(F)F)CN1C(=O)CC(CC3=CC(=C(C=C3F)F)F)NS(=O)(=O)O CH$IUPAC: InChI=1S/C16H15F6N5O4S/c17-10-6-12(19)11(18)4-8(10)3-9(25-32(29,30)31)5-14(28)26-1-2-27-13(7-26)23-24-15(27)16(20,21)22/h4,6,9,25H,1-3,5,7H2,(H,29,30,31) CH$LINK: CAS 940002-57-3 CH$LINK: INCHIKEY AOWQKFDVSZMKPA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000186; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092307.txt b/BAFG/MSBNK-BAFG-CSL2311092307.txt index 1c20a4371b0..4ee3f1c378c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092307.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092307.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CN2C(=NN=C2C(F)(F)F)CN1C(=O)CC(CC3=CC(=C(C=C3F)F)F)NS(=O)(=O)O CH$IUPAC: InChI=1S/C16H15F6N5O4S/c17-10-6-12(19)11(18)4-8(10)3-9(25-32(29,30)31)5-14(28)26-1-2-27-13(7-26)23-24-15(27)16(20,21)22/h4,6,9,25H,1-3,5,7H2,(H,29,30,31) CH$LINK: CAS 940002-57-3 CH$LINK: INCHIKEY AOWQKFDVSZMKPA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000186; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092308.txt b/BAFG/MSBNK-BAFG-CSL2311092308.txt index d6b7360399d..0985f1beb55 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092308.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092308.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CN2C(=NN=C2C(F)(F)F)CN1C(=O)CC(CC3=CC(=C(C=C3F)F)F)NS(=O)(=O)O CH$IUPAC: InChI=1S/C16H15F6N5O4S/c17-10-6-12(19)11(18)4-8(10)3-9(25-32(29,30)31)5-14(28)26-1-2-27-13(7-26)23-24-15(27)16(20,21)22/h4,6,9,25H,1-3,5,7H2,(H,29,30,31) CH$LINK: CAS 940002-57-3 CH$LINK: INCHIKEY AOWQKFDVSZMKPA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000186; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092309.txt b/BAFG/MSBNK-BAFG-CSL2311092309.txt index f979b219d14..51541c8adca 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092309.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092309.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CN2C(=NN=C2C(F)(F)F)CN1C(=O)CC(CC3=CC(=C(C=C3F)F)F)NS(=O)(=O)O CH$IUPAC: InChI=1S/C16H15F6N5O4S/c17-10-6-12(19)11(18)4-8(10)3-9(25-32(29,30)31)5-14(28)26-1-2-27-13(7-26)23-24-15(27)16(20,21)22/h4,6,9,25H,1-3,5,7H2,(H,29,30,31) CH$LINK: CAS 940002-57-3 CH$LINK: INCHIKEY AOWQKFDVSZMKPA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000186; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109231.txt b/BAFG/MSBNK-BAFG-CSL231109231.txt index a79eb388a58..28542b1e424 100644 --- a/BAFG/MSBNK-BAFG-CSL231109231.txt +++ b/BAFG/MSBNK-BAFG-CSL231109231.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCC[N+](CCCCCCCC)(CCCCCCCC)CCCCCCCC CH$IUPAC: InChI=1S/C32H68N/c1-5-9-13-17-21-25-29-33(30-26-22-18-14-10-6-2,31-27-23-19-15-11-7-3)32-28-24-20-16-12-8-4/h5-32H2,1-4H3/q+1 CH$LINK: CAS 19524-73-3 CH$LINK: INCHIKEY CHYBTAZWINMGHA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092310.txt b/BAFG/MSBNK-BAFG-CSL2311092310.txt index ef7294fa924..58c44ca91e3 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092310.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092310.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CN2C(=NN=C2C(F)(F)F)CN1C(=O)CC(CC3=CC(=C(C=C3F)F)F)NS(=O)(=O)O CH$IUPAC: InChI=1S/C16H15F6N5O4S/c17-10-6-12(19)11(18)4-8(10)3-9(25-32(29,30)31)5-14(28)26-1-2-27-13(7-26)23-24-15(27)16(20,21)22/h4,6,9,25H,1-3,5,7H2,(H,29,30,31) CH$LINK: CAS 940002-57-3 CH$LINK: INCHIKEY AOWQKFDVSZMKPA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000186; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092311.txt b/BAFG/MSBNK-BAFG-CSL2311092311.txt index 7e7b931c6a3..8267bb6c0c7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092311.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092311.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CN2C(=NN=C2C(F)(F)F)CN1C(=O)CC(CC3=CC(=C(C=C3F)F)F)NS(=O)(=O)O CH$IUPAC: InChI=1S/C16H15F6N5O4S/c17-10-6-12(19)11(18)4-8(10)3-9(25-32(29,30)31)5-14(28)26-1-2-27-13(7-26)23-24-15(27)16(20,21)22/h4,6,9,25H,1-3,5,7H2,(H,29,30,31) CH$LINK: CAS 940002-57-3 CH$LINK: INCHIKEY AOWQKFDVSZMKPA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000186; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092312.txt b/BAFG/MSBNK-BAFG-CSL2311092312.txt index 6fc8b04237c..428e40244a7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092312.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092312.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CN2C(=NN=C2C(F)(F)F)CN1C(=O)CC(CC3=CC(=C(C=C3F)F)F)NS(=O)(=O)O CH$IUPAC: InChI=1S/C16H15F6N5O4S/c17-10-6-12(19)11(18)4-8(10)3-9(25-32(29,30)31)5-14(28)26-1-2-27-13(7-26)23-24-15(27)16(20,21)22/h4,6,9,25H,1-3,5,7H2,(H,29,30,31) CH$LINK: CAS 940002-57-3 CH$LINK: INCHIKEY AOWQKFDVSZMKPA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000186; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092313.txt b/BAFG/MSBNK-BAFG-CSL2311092313.txt index 7b94e1bfd9a..23f75f6e342 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092313.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092313.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CN2C(=NN=C2C(F)(F)F)CN1C(=O)CC(CC3=CC(=C(C=C3F)F)F)NS(=O)(=O)O CH$IUPAC: InChI=1S/C16H15F6N5O4S/c17-10-6-12(19)11(18)4-8(10)3-9(25-32(29,30)31)5-14(28)26-1-2-27-13(7-26)23-24-15(27)16(20,21)22/h4,6,9,25H,1-3,5,7H2,(H,29,30,31) CH$LINK: CAS 940002-57-3 CH$LINK: INCHIKEY AOWQKFDVSZMKPA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000186; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092314.txt b/BAFG/MSBNK-BAFG-CSL2311092314.txt index c5d31c5ce65..cf52ae7e370 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092314.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092314.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CN2C(=NN=C2C(F)(F)F)CN1C(=O)CC(CC3=CC(=C(C=C3F)F)F)NS(=O)(=O)O CH$IUPAC: InChI=1S/C16H15F6N5O4S/c17-10-6-12(19)11(18)4-8(10)3-9(25-32(29,30)31)5-14(28)26-1-2-27-13(7-26)23-24-15(27)16(20,21)22/h4,6,9,25H,1-3,5,7H2,(H,29,30,31) CH$LINK: CAS 940002-57-3 CH$LINK: INCHIKEY AOWQKFDVSZMKPA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000186; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092315.txt b/BAFG/MSBNK-BAFG-CSL2311092315.txt index 06cccd38e1a..d4c9ffda0a3 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092315.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092315.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CN2C(=NN=C2C(F)(F)F)CN1C(=O)CC(CC3=CC(=C(C=C3F)F)F)NS(=O)(=O)O CH$IUPAC: InChI=1S/C16H15F6N5O4S/c17-10-6-12(19)11(18)4-8(10)3-9(25-32(29,30)31)5-14(28)26-1-2-27-13(7-26)23-24-15(27)16(20,21)22/h4,6,9,25H,1-3,5,7H2,(H,29,30,31) CH$LINK: CAS 940002-57-3 CH$LINK: INCHIKEY AOWQKFDVSZMKPA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000186; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092316.txt b/BAFG/MSBNK-BAFG-CSL2311092316.txt index 02e3fc6584d..b01bde5de4a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092316.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092316.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CN2C(=NN=C2C(F)(F)F)CN1C(=O)CC(CC3=CC(=C(C=C3F)F)F)NS(=O)(=O)O CH$IUPAC: InChI=1S/C16H15F6N5O4S/c17-10-6-12(19)11(18)4-8(10)3-9(25-32(29,30)31)5-14(28)26-1-2-27-13(7-26)23-24-15(27)16(20,21)22/h4,6,9,25H,1-3,5,7H2,(H,29,30,31) CH$LINK: CAS 940002-57-3 CH$LINK: INCHIKEY AOWQKFDVSZMKPA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000186; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092317.txt b/BAFG/MSBNK-BAFG-CSL2311092317.txt index b45ccd5da77..77403a57777 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092317.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092317.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CN2C(=NN=C2C(F)(F)F)CN1C(=O)CC(CC3=CC(=C(C=C3F)F)F)NS(=O)(=O)O CH$IUPAC: InChI=1S/C16H15F6N5O4S/c17-10-6-12(19)11(18)4-8(10)3-9(25-32(29,30)31)5-14(28)26-1-2-27-13(7-26)23-24-15(27)16(20,21)22/h4,6,9,25H,1-3,5,7H2,(H,29,30,31) CH$LINK: CAS 940002-57-3 CH$LINK: INCHIKEY AOWQKFDVSZMKPA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000186; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092318.txt b/BAFG/MSBNK-BAFG-CSL2311092318.txt index 183e71e5ace..61d94d0e79c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092318.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092318.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CN2C(=NN=C2C(F)(F)F)CN1C(=O)CC(CC3=CC(=C(C=C3F)F)F)NS(=O)(=O)O CH$IUPAC: InChI=1S/C16H15F6N5O4S/c17-10-6-12(19)11(18)4-8(10)3-9(25-32(29,30)31)5-14(28)26-1-2-27-13(7-26)23-24-15(27)16(20,21)22/h4,6,9,25H,1-3,5,7H2,(H,29,30,31) CH$LINK: CAS 940002-57-3 CH$LINK: INCHIKEY AOWQKFDVSZMKPA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000186; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092319.txt b/BAFG/MSBNK-BAFG-CSL2311092319.txt index a96bee77af6..45bcc5423bb 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092319.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092319.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CN2C(=NN=C2C(F)(F)F)CN1C(=O)CC(CC3=CC(=C(C=C3F)F)F)NS(=O)(=O)O CH$IUPAC: InChI=1S/C16H15F6N5O4S/c17-10-6-12(19)11(18)4-8(10)3-9(25-32(29,30)31)5-14(28)26-1-2-27-13(7-26)23-24-15(27)16(20,21)22/h4,6,9,25H,1-3,5,7H2,(H,29,30,31) CH$LINK: CAS 940002-57-3 CH$LINK: INCHIKEY AOWQKFDVSZMKPA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000186; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109232.txt b/BAFG/MSBNK-BAFG-CSL231109232.txt index 531777dbfcc..aa4ef9fc78d 100644 --- a/BAFG/MSBNK-BAFG-CSL231109232.txt +++ b/BAFG/MSBNK-BAFG-CSL231109232.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCC[N+](CCCCCCCC)(CCCCCCCC)CCCCCCCC CH$IUPAC: InChI=1S/C32H68N/c1-5-9-13-17-21-25-29-33(30-26-22-18-14-10-6-2,31-27-23-19-15-11-7-3)32-28-24-20-16-12-8-4/h5-32H2,1-4H3/q+1 CH$LINK: CAS 19524-73-3 CH$LINK: INCHIKEY CHYBTAZWINMGHA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092320.txt b/BAFG/MSBNK-BAFG-CSL2311092320.txt index e31d752e115..747e7555436 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092320.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092320.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1C(C(CC(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C( CH$IUPAC: InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3 CH$LINK: CAS 56420-45-2 CH$LINK: INCHIKEY AOJJSUZBOXZQNB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002106; Organic compounds; Phenylpropanoids and polyketides; Anthracyclines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092321.txt b/BAFG/MSBNK-BAFG-CSL2311092321.txt index ccaca734061..5c69fe58949 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092321.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092321.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1C(C(CC(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C( CH$IUPAC: InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3 CH$LINK: CAS 56420-45-2 CH$LINK: INCHIKEY AOJJSUZBOXZQNB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002106; Organic compounds; Phenylpropanoids and polyketides; Anthracyclines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092322.txt b/BAFG/MSBNK-BAFG-CSL2311092322.txt index 5a616d74ed6..cd07276a265 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092322.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092322.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1C(C(CC(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C( CH$IUPAC: InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3 CH$LINK: CAS 56420-45-2 CH$LINK: INCHIKEY AOJJSUZBOXZQNB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002106; Organic compounds; Phenylpropanoids and polyketides; Anthracyclines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092323.txt b/BAFG/MSBNK-BAFG-CSL2311092323.txt index 3624bbb4732..e8611d8f4a9 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092323.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092323.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1C(C(CC(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C( CH$IUPAC: InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3 CH$LINK: CAS 56420-45-2 CH$LINK: INCHIKEY AOJJSUZBOXZQNB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002106; Organic compounds; Phenylpropanoids and polyketides; Anthracyclines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092324.txt b/BAFG/MSBNK-BAFG-CSL2311092324.txt index 4d726b30124..3bab6bc767f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092324.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092324.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1C(C(CC(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C( CH$IUPAC: InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3 CH$LINK: CAS 56420-45-2 CH$LINK: INCHIKEY AOJJSUZBOXZQNB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002106; Organic compounds; Phenylpropanoids and polyketides; Anthracyclines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092325.txt b/BAFG/MSBNK-BAFG-CSL2311092325.txt index 4dc0500b124..a70391dc00f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092325.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092325.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1C(C(CC(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C( CH$IUPAC: InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3 CH$LINK: CAS 56420-45-2 CH$LINK: INCHIKEY AOJJSUZBOXZQNB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002106; Organic compounds; Phenylpropanoids and polyketides; Anthracyclines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092326.txt b/BAFG/MSBNK-BAFG-CSL2311092326.txt index ce9fb95fe79..db7d0ad1d54 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092326.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092326.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1C(C(CC(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C( CH$IUPAC: InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3 CH$LINK: CAS 56420-45-2 CH$LINK: INCHIKEY AOJJSUZBOXZQNB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002106; Organic compounds; Phenylpropanoids and polyketides; Anthracyclines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092327.txt b/BAFG/MSBNK-BAFG-CSL2311092327.txt index d6442697af8..050d68cf505 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092327.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092327.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1C(C(CC(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C( CH$IUPAC: InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3 CH$LINK: CAS 56420-45-2 CH$LINK: INCHIKEY AOJJSUZBOXZQNB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002106; Organic compounds; Phenylpropanoids and polyketides; Anthracyclines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092328.txt b/BAFG/MSBNK-BAFG-CSL2311092328.txt index b5e01ab6a45..b1f1e5aa950 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092328.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092328.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1C(C(CC(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C( CH$IUPAC: InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3 CH$LINK: CAS 56420-45-2 CH$LINK: INCHIKEY AOJJSUZBOXZQNB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002106; Organic compounds; Phenylpropanoids and polyketides; Anthracyclines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092329.txt b/BAFG/MSBNK-BAFG-CSL2311092329.txt index 729653a587f..3651ecd4cd6 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092329.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092329.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1C(C(CC(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C( CH$IUPAC: InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3 CH$LINK: CAS 56420-45-2 CH$LINK: INCHIKEY AOJJSUZBOXZQNB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002106; Organic compounds; Phenylpropanoids and polyketides; Anthracyclines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109233.txt b/BAFG/MSBNK-BAFG-CSL231109233.txt index 9ba34805538..4525527501b 100644 --- a/BAFG/MSBNK-BAFG-CSL231109233.txt +++ b/BAFG/MSBNK-BAFG-CSL231109233.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCC[N+](CCCCCCCC)(CCCCCCCC)CCCCCCCC CH$IUPAC: InChI=1S/C32H68N/c1-5-9-13-17-21-25-29-33(30-26-22-18-14-10-6-2,31-27-23-19-15-11-7-3)32-28-24-20-16-12-8-4/h5-32H2,1-4H3/q+1 CH$LINK: CAS 19524-73-3 CH$LINK: INCHIKEY CHYBTAZWINMGHA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092330.txt b/BAFG/MSBNK-BAFG-CSL2311092330.txt index 88c5ee87421..6f4facd4add 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092330.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092330.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1C(C(CC(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C( CH$IUPAC: InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3 CH$LINK: CAS 56420-45-2 CH$LINK: INCHIKEY AOJJSUZBOXZQNB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002106; Organic compounds; Phenylpropanoids and polyketides; Anthracyclines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092331.txt b/BAFG/MSBNK-BAFG-CSL2311092331.txt index e22382afec7..8c5a04ab2cb 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092331.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092331.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1C(C(CC(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C( CH$IUPAC: InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3 CH$LINK: CAS 56420-45-2 CH$LINK: INCHIKEY AOJJSUZBOXZQNB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002106; Organic compounds; Phenylpropanoids and polyketides; Anthracyclines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092332.txt b/BAFG/MSBNK-BAFG-CSL2311092332.txt index bba9169919f..514b3e4b4ec 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092332.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092332.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1C(C(CC(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C( CH$IUPAC: InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3 CH$LINK: CAS 56420-45-2 CH$LINK: INCHIKEY AOJJSUZBOXZQNB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002106; Organic compounds; Phenylpropanoids and polyketides; Anthracyclines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092333.txt b/BAFG/MSBNK-BAFG-CSL2311092333.txt index 8ec7fe747cb..85253d006ba 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092333.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092333.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1C(C(CC(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C( CH$IUPAC: InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3 CH$LINK: CAS 56420-45-2 CH$LINK: INCHIKEY AOJJSUZBOXZQNB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002106; Organic compounds; Phenylpropanoids and polyketides; Anthracyclines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092334.txt b/BAFG/MSBNK-BAFG-CSL2311092334.txt index f663ec222bc..755c7b3ba0b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092334.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092334.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1C(C(CC(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C( CH$IUPAC: InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3 CH$LINK: CAS 56420-45-2 CH$LINK: INCHIKEY AOJJSUZBOXZQNB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002106; Organic compounds; Phenylpropanoids and polyketides; Anthracyclines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092335.txt b/BAFG/MSBNK-BAFG-CSL2311092335.txt index 9d470f4b0aa..8c08c3ebb8a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092335.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092335.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1C(C(CC(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C( CH$IUPAC: InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3 CH$LINK: CAS 56420-45-2 CH$LINK: INCHIKEY AOJJSUZBOXZQNB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002106; Organic compounds; Phenylpropanoids and polyketides; Anthracyclines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092336.txt b/BAFG/MSBNK-BAFG-CSL2311092336.txt index c2b8f408846..26531fae1d8 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092336.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092336.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCC1=NC=C(N1CC2=CC=C(C=C2)C(=O)O)/C=C(\CC3=CC=CS3)/C(=O)O CH$IUPAC: InChI=1S/C23H24N2O4S/c1-2-3-6-21-24-14-19(12-18(23(28)29)13-20-5-4-11-30-20)25(21)15-16-7-9-17(10-8-16)22(26)27/h4-5,7-12,14H,2-3,6,13,15H2,1H3,(H,26,27)(H,28,29)/b18-12+ CH$LINK: CAS 133040-01-4 CH$LINK: INCHIKEY OROAFUQRIXKEMV-LDADJPATSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092337.txt b/BAFG/MSBNK-BAFG-CSL2311092337.txt index 6e2adc2a2dd..c6defd1e143 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092337.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092337.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCC1=NC=C(N1CC2=CC=C(C=C2)C(=O)O)/C=C(\CC3=CC=CS3)/C(=O)O CH$IUPAC: InChI=1S/C23H24N2O4S/c1-2-3-6-21-24-14-19(12-18(23(28)29)13-20-5-4-11-30-20)25(21)15-16-7-9-17(10-8-16)22(26)27/h4-5,7-12,14H,2-3,6,13,15H2,1H3,(H,26,27)(H,28,29)/b18-12+ CH$LINK: CAS 133040-01-4 CH$LINK: INCHIKEY OROAFUQRIXKEMV-LDADJPATSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092338.txt b/BAFG/MSBNK-BAFG-CSL2311092338.txt index 06c3d8ee0d6..9125ed8b290 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092338.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092338.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCC1=NC=C(N1CC2=CC=C(C=C2)C(=O)O)/C=C(\CC3=CC=CS3)/C(=O)O CH$IUPAC: InChI=1S/C23H24N2O4S/c1-2-3-6-21-24-14-19(12-18(23(28)29)13-20-5-4-11-30-20)25(21)15-16-7-9-17(10-8-16)22(26)27/h4-5,7-12,14H,2-3,6,13,15H2,1H3,(H,26,27)(H,28,29)/b18-12+ CH$LINK: CAS 133040-01-4 CH$LINK: INCHIKEY OROAFUQRIXKEMV-LDADJPATSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092339.txt b/BAFG/MSBNK-BAFG-CSL2311092339.txt index 2ab8bc60ad5..a8e665ac84c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092339.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092339.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCC1=NC=C(N1CC2=CC=C(C=C2)C(=O)O)/C=C(\CC3=CC=CS3)/C(=O)O CH$IUPAC: InChI=1S/C23H24N2O4S/c1-2-3-6-21-24-14-19(12-18(23(28)29)13-20-5-4-11-30-20)25(21)15-16-7-9-17(10-8-16)22(26)27/h4-5,7-12,14H,2-3,6,13,15H2,1H3,(H,26,27)(H,28,29)/b18-12+ CH$LINK: CAS 133040-01-4 CH$LINK: INCHIKEY OROAFUQRIXKEMV-LDADJPATSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109234.txt b/BAFG/MSBNK-BAFG-CSL231109234.txt index d3d4e6d3300..fc9cd085136 100644 --- a/BAFG/MSBNK-BAFG-CSL231109234.txt +++ b/BAFG/MSBNK-BAFG-CSL231109234.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCC[N+](CCCCCCCC)(CCCCCCCC)CCCCCCCC CH$IUPAC: InChI=1S/C32H68N/c1-5-9-13-17-21-25-29-33(30-26-22-18-14-10-6-2,31-27-23-19-15-11-7-3)32-28-24-20-16-12-8-4/h5-32H2,1-4H3/q+1 CH$LINK: CAS 19524-73-3 CH$LINK: INCHIKEY CHYBTAZWINMGHA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092340.txt b/BAFG/MSBNK-BAFG-CSL2311092340.txt index 49ebd8fb414..2033831c7f1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092340.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092340.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCC1=NC=C(N1CC2=CC=C(C=C2)C(=O)O)/C=C(\CC3=CC=CS3)/C(=O)O CH$IUPAC: InChI=1S/C23H24N2O4S/c1-2-3-6-21-24-14-19(12-18(23(28)29)13-20-5-4-11-30-20)25(21)15-16-7-9-17(10-8-16)22(26)27/h4-5,7-12,14H,2-3,6,13,15H2,1H3,(H,26,27)(H,28,29)/b18-12+ CH$LINK: CAS 133040-01-4 CH$LINK: INCHIKEY OROAFUQRIXKEMV-LDADJPATSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092341.txt b/BAFG/MSBNK-BAFG-CSL2311092341.txt index 7fba0429d4e..a247751a1e6 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092341.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092341.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCC1=NC=C(N1CC2=CC=C(C=C2)C(=O)O)/C=C(\CC3=CC=CS3)/C(=O)O CH$IUPAC: InChI=1S/C23H24N2O4S/c1-2-3-6-21-24-14-19(12-18(23(28)29)13-20-5-4-11-30-20)25(21)15-16-7-9-17(10-8-16)22(26)27/h4-5,7-12,14H,2-3,6,13,15H2,1H3,(H,26,27)(H,28,29)/b18-12+ CH$LINK: CAS 133040-01-4 CH$LINK: INCHIKEY OROAFUQRIXKEMV-LDADJPATSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092342.txt b/BAFG/MSBNK-BAFG-CSL2311092342.txt index 55ce2f78da5..df5e8a0cf64 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092342.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092342.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCC1=NC=C(N1CC2=CC=C(C=C2)C(=O)O)/C=C(\CC3=CC=CS3)/C(=O)O CH$IUPAC: InChI=1S/C23H24N2O4S/c1-2-3-6-21-24-14-19(12-18(23(28)29)13-20-5-4-11-30-20)25(21)15-16-7-9-17(10-8-16)22(26)27/h4-5,7-12,14H,2-3,6,13,15H2,1H3,(H,26,27)(H,28,29)/b18-12+ CH$LINK: CAS 133040-01-4 CH$LINK: INCHIKEY OROAFUQRIXKEMV-LDADJPATSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092343.txt b/BAFG/MSBNK-BAFG-CSL2311092343.txt index 84d9c08805b..697fbc87e0c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092343.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092343.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCC1=NC=C(N1CC2=CC=C(C=C2)C(=O)O)/C=C(\CC3=CC=CS3)/C(=O)O CH$IUPAC: InChI=1S/C23H24N2O4S/c1-2-3-6-21-24-14-19(12-18(23(28)29)13-20-5-4-11-30-20)25(21)15-16-7-9-17(10-8-16)22(26)27/h4-5,7-12,14H,2-3,6,13,15H2,1H3,(H,26,27)(H,28,29)/b18-12+ CH$LINK: CAS 133040-01-4 CH$LINK: INCHIKEY OROAFUQRIXKEMV-LDADJPATSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092344.txt b/BAFG/MSBNK-BAFG-CSL2311092344.txt index dbe2b3362b5..48858585d99 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092344.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092344.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCC1=NC=C(N1CC2=CC=C(C=C2)C(=O)O)/C=C(\CC3=CC=CS3)/C(=O)O CH$IUPAC: InChI=1S/C23H24N2O4S/c1-2-3-6-21-24-14-19(12-18(23(28)29)13-20-5-4-11-30-20)25(21)15-16-7-9-17(10-8-16)22(26)27/h4-5,7-12,14H,2-3,6,13,15H2,1H3,(H,26,27)(H,28,29)/b18-12+ CH$LINK: CAS 133040-01-4 CH$LINK: INCHIKEY OROAFUQRIXKEMV-LDADJPATSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092345.txt b/BAFG/MSBNK-BAFG-CSL2311092345.txt index 9643db27fab..5d4eccb7a13 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092345.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092345.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCC1=NC=C(N1CC2=CC=C(C=C2)C(=O)O)/C=C(\CC3=CC=CS3)/C(=O)O CH$IUPAC: InChI=1S/C23H24N2O4S/c1-2-3-6-21-24-14-19(12-18(23(28)29)13-20-5-4-11-30-20)25(21)15-16-7-9-17(10-8-16)22(26)27/h4-5,7-12,14H,2-3,6,13,15H2,1H3,(H,26,27)(H,28,29)/b18-12+ CH$LINK: CAS 133040-01-4 CH$LINK: INCHIKEY OROAFUQRIXKEMV-LDADJPATSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092346.txt b/BAFG/MSBNK-BAFG-CSL2311092346.txt index de4e6c14650..ba09a2734d9 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092346.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092346.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCC1=NC=C(N1CC2=CC=C(C=C2)C(=O)O)/C=C(\CC3=CC=CS3)/C(=O)O CH$IUPAC: InChI=1S/C23H24N2O4S/c1-2-3-6-21-24-14-19(12-18(23(28)29)13-20-5-4-11-30-20)25(21)15-16-7-9-17(10-8-16)22(26)27/h4-5,7-12,14H,2-3,6,13,15H2,1H3,(H,26,27)(H,28,29)/b18-12+ CH$LINK: CAS 133040-01-4 CH$LINK: INCHIKEY OROAFUQRIXKEMV-LDADJPATSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092347.txt b/BAFG/MSBNK-BAFG-CSL2311092347.txt index e1c431842fe..1f07866f027 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092347.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092347.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCC1=NC=C(N1CC2=CC=C(C=C2)C(=O)O)/C=C(\CC3=CC=CS3)/C(=O)O CH$IUPAC: InChI=1S/C23H24N2O4S/c1-2-3-6-21-24-14-19(12-18(23(28)29)13-20-5-4-11-30-20)25(21)15-16-7-9-17(10-8-16)22(26)27/h4-5,7-12,14H,2-3,6,13,15H2,1H3,(H,26,27)(H,28,29)/b18-12+ CH$LINK: CAS 133040-01-4 CH$LINK: INCHIKEY OROAFUQRIXKEMV-LDADJPATSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092348.txt b/BAFG/MSBNK-BAFG-CSL2311092348.txt index e27b15c5931..85b02506a1c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092348.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092348.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCC1=NC=C(N1CC2=CC=C(C=C2)C(=O)O)/C=C(\CC3=CC=CS3)/C(=O)O CH$IUPAC: InChI=1S/C23H24N2O4S/c1-2-3-6-21-24-14-19(12-18(23(28)29)13-20-5-4-11-30-20)25(21)15-16-7-9-17(10-8-16)22(26)27/h4-5,7-12,14H,2-3,6,13,15H2,1H3,(H,26,27)(H,28,29)/b18-12+ CH$LINK: CAS 133040-01-4 CH$LINK: INCHIKEY OROAFUQRIXKEMV-LDADJPATSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092349.txt b/BAFG/MSBNK-BAFG-CSL2311092349.txt index 3d32d3928ff..dc49bf1ed16 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092349.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092349.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCC1=NC=C(N1CC2=CC=C(C=C2)C(=O)O)/C=C(\CC3=CC=CS3)/C(=O)O CH$IUPAC: InChI=1S/C23H24N2O4S/c1-2-3-6-21-24-14-19(12-18(23(28)29)13-20-5-4-11-30-20)25(21)15-16-7-9-17(10-8-16)22(26)27/h4-5,7-12,14H,2-3,6,13,15H2,1H3,(H,26,27)(H,28,29)/b18-12+ CH$LINK: CAS 133040-01-4 CH$LINK: INCHIKEY OROAFUQRIXKEMV-LDADJPATSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109235.txt b/BAFG/MSBNK-BAFG-CSL231109235.txt index fc2c1773077..ccbe91dc779 100644 --- a/BAFG/MSBNK-BAFG-CSL231109235.txt +++ b/BAFG/MSBNK-BAFG-CSL231109235.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCC[N+](CCCCCCCC)(CCCCCCCC)CCCCCCCC CH$IUPAC: InChI=1S/C32H68N/c1-5-9-13-17-21-25-29-33(30-26-22-18-14-10-6-2,31-27-23-19-15-11-7-3)32-28-24-20-16-12-8-4/h5-32H2,1-4H3/q+1 CH$LINK: CAS 19524-73-3 CH$LINK: INCHIKEY CHYBTAZWINMGHA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092350.txt b/BAFG/MSBNK-BAFG-CSL2311092350.txt index 1621e611030..90617393f44 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092350.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092350.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCC1=NC=C(N1CC2=CC=C(C=C2)C(=O)O)/C=C(\CC3=CC=CS3)/C(=O)O CH$IUPAC: InChI=1S/C23H24N2O4S/c1-2-3-6-21-24-14-19(12-18(23(28)29)13-20-5-4-11-30-20)25(21)15-16-7-9-17(10-8-16)22(26)27/h4-5,7-12,14H,2-3,6,13,15H2,1H3,(H,26,27)(H,28,29)/b18-12+ CH$LINK: CAS 133040-01-4 CH$LINK: INCHIKEY OROAFUQRIXKEMV-LDADJPATSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092351.txt b/BAFG/MSBNK-BAFG-CSL2311092351.txt index 30c03e32ad0..012b05c7a89 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092351.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092351.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(Oc2ccccc2)cc1 CH$IUPAC: InChI=1S/C12H10O2/c13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11/h1-9,13H CH$LINK: CAS 831-82-3 CH$LINK: INCHIKEY ZSBDGXGICLIJGD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004155; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092352.txt b/BAFG/MSBNK-BAFG-CSL2311092352.txt index 4964f6b77e5..9ccf8bffb42 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092352.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092352.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(Oc2ccccc2)cc1 CH$IUPAC: InChI=1S/C12H10O2/c13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11/h1-9,13H CH$LINK: CAS 831-82-3 CH$LINK: INCHIKEY ZSBDGXGICLIJGD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004155; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092353.txt b/BAFG/MSBNK-BAFG-CSL2311092353.txt index 9e50f0ebd55..c28917fcc1a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092353.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092353.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(Oc2ccccc2)cc1 CH$IUPAC: InChI=1S/C12H10O2/c13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11/h1-9,13H CH$LINK: CAS 831-82-3 CH$LINK: INCHIKEY ZSBDGXGICLIJGD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004155; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092354.txt b/BAFG/MSBNK-BAFG-CSL2311092354.txt index d0980cb7a07..1084ff24199 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092354.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092354.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(Oc2ccccc2)cc1 CH$IUPAC: InChI=1S/C12H10O2/c13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11/h1-9,13H CH$LINK: CAS 831-82-3 CH$LINK: INCHIKEY ZSBDGXGICLIJGD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004155; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092355.txt b/BAFG/MSBNK-BAFG-CSL2311092355.txt index 8693b995d2b..32af010948e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092355.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092355.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(Oc2ccccc2)cc1 CH$IUPAC: InChI=1S/C12H10O2/c13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11/h1-9,13H CH$LINK: CAS 831-82-3 CH$LINK: INCHIKEY ZSBDGXGICLIJGD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004155; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092356.txt b/BAFG/MSBNK-BAFG-CSL2311092356.txt index 74bc9c2da63..977698790a9 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092356.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092356.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(Oc2ccccc2)cc1 CH$IUPAC: InChI=1S/C12H10O2/c13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11/h1-9,13H CH$LINK: CAS 831-82-3 CH$LINK: INCHIKEY ZSBDGXGICLIJGD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004155; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092357.txt b/BAFG/MSBNK-BAFG-CSL2311092357.txt index ff93193cbaa..33db26496a8 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092357.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092357.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(Oc2ccccc2)cc1 CH$IUPAC: InChI=1S/C12H10O2/c13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11/h1-9,13H CH$LINK: CAS 831-82-3 CH$LINK: INCHIKEY ZSBDGXGICLIJGD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004155; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092358.txt b/BAFG/MSBNK-BAFG-CSL2311092358.txt index 21e8e576472..f78aca4b0ff 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092358.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092358.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(Oc2ccccc2)cc1 CH$IUPAC: InChI=1S/C12H10O2/c13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11/h1-9,13H CH$LINK: CAS 831-82-3 CH$LINK: INCHIKEY ZSBDGXGICLIJGD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004155; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092359.txt b/BAFG/MSBNK-BAFG-CSL2311092359.txt index 97880d94784..4198a72b9ad 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092359.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092359.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(Oc2ccccc2)cc1 CH$IUPAC: InChI=1S/C12H10O2/c13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11/h1-9,13H CH$LINK: CAS 831-82-3 CH$LINK: INCHIKEY ZSBDGXGICLIJGD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004155; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109236.txt b/BAFG/MSBNK-BAFG-CSL231109236.txt index d32aa480d5e..5777e57cc8e 100644 --- a/BAFG/MSBNK-BAFG-CSL231109236.txt +++ b/BAFG/MSBNK-BAFG-CSL231109236.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCC[N+](CCCCCCCC)(CCCCCCCC)CCCCCCCC CH$IUPAC: InChI=1S/C32H68N/c1-5-9-13-17-21-25-29-33(30-26-22-18-14-10-6-2,31-27-23-19-15-11-7-3)32-28-24-20-16-12-8-4/h5-32H2,1-4H3/q+1 CH$LINK: CAS 19524-73-3 CH$LINK: INCHIKEY CHYBTAZWINMGHA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092360.txt b/BAFG/MSBNK-BAFG-CSL2311092360.txt index dd5321bdbff..faa7b1a9c38 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092360.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092360.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(Oc2ccccc2)cc1 CH$IUPAC: InChI=1S/C12H10O2/c13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11/h1-9,13H CH$LINK: CAS 831-82-3 CH$LINK: INCHIKEY ZSBDGXGICLIJGD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004155; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092361.txt b/BAFG/MSBNK-BAFG-CSL2311092361.txt index d08288b7ff2..406d37a0259 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092361.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092361.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(Oc2ccccc2)cc1 CH$IUPAC: InChI=1S/C12H10O2/c13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11/h1-9,13H CH$LINK: CAS 831-82-3 CH$LINK: INCHIKEY ZSBDGXGICLIJGD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004155; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092362.txt b/BAFG/MSBNK-BAFG-CSL2311092362.txt index df8e95eb0f3..c64d0ca7d18 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092362.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092362.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(Oc2ccccc2)cc1 CH$IUPAC: InChI=1S/C12H10O2/c13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11/h1-9,13H CH$LINK: CAS 831-82-3 CH$LINK: INCHIKEY ZSBDGXGICLIJGD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004155; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092363.txt b/BAFG/MSBNK-BAFG-CSL2311092363.txt index d0175f734c6..88896c81e04 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092363.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092363.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(Oc2ccccc2)cc1 CH$IUPAC: InChI=1S/C12H10O2/c13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11/h1-9,13H CH$LINK: CAS 831-82-3 CH$LINK: INCHIKEY ZSBDGXGICLIJGD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004155; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092364.txt b/BAFG/MSBNK-BAFG-CSL2311092364.txt index 4720be6e51a..34367cab270 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092364.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092364.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(Oc2ccccc2)cc1 CH$IUPAC: InChI=1S/C12H10O2/c13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11/h1-9,13H CH$LINK: CAS 831-82-3 CH$LINK: INCHIKEY ZSBDGXGICLIJGD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004155; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092365.txt b/BAFG/MSBNK-BAFG-CSL2311092365.txt index 76523e8c188..d787b29dc4c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092365.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092365.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C(=O)O)OC1=CC=C(C=C1)OC2=C(C=C(C=N2)C(F)(F)F)Cl CH$IUPAC: InChI=1S/C15H11ClF3NO4/c1-8(14(21)22)23-10-2-4-11(5-3-10)24-13-12(16)6-9(7-20-13)15(17,18)19/h2-8H,1H3,(H,21,22) CH$LINK: CAS 69806-34-4 CH$LINK: INCHIKEY GOCUAJYOYBLQRH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004676; Organic compounds; Benzenoids; Benzene and substituted derivatives; 2-phenoxypropionic acids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092366.txt b/BAFG/MSBNK-BAFG-CSL2311092366.txt index 06f80a01612..e2320626d37 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092366.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092366.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C(=O)O)OC1=CC=C(C=C1)OC2=C(C=C(C=N2)C(F)(F)F)Cl CH$IUPAC: InChI=1S/C15H11ClF3NO4/c1-8(14(21)22)23-10-2-4-11(5-3-10)24-13-12(16)6-9(7-20-13)15(17,18)19/h2-8H,1H3,(H,21,22) CH$LINK: CAS 69806-34-4 CH$LINK: INCHIKEY GOCUAJYOYBLQRH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004676; Organic compounds; Benzenoids; Benzene and substituted derivatives; 2-phenoxypropionic acids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092367.txt b/BAFG/MSBNK-BAFG-CSL2311092367.txt index db868d35a16..2a4ed1dfbf5 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092367.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092367.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C(=O)O)OC1=CC=C(C=C1)OC2=C(C=C(C=N2)C(F)(F)F)Cl CH$IUPAC: InChI=1S/C15H11ClF3NO4/c1-8(14(21)22)23-10-2-4-11(5-3-10)24-13-12(16)6-9(7-20-13)15(17,18)19/h2-8H,1H3,(H,21,22) CH$LINK: CAS 69806-34-4 CH$LINK: INCHIKEY GOCUAJYOYBLQRH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004676; Organic compounds; Benzenoids; Benzene and substituted derivatives; 2-phenoxypropionic acids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092368.txt b/BAFG/MSBNK-BAFG-CSL2311092368.txt index 0127ebc9a4c..a3c46b26077 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092368.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092368.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C(=O)O)OC1=CC=C(C=C1)OC2=C(C=C(C=N2)C(F)(F)F)Cl CH$IUPAC: InChI=1S/C15H11ClF3NO4/c1-8(14(21)22)23-10-2-4-11(5-3-10)24-13-12(16)6-9(7-20-13)15(17,18)19/h2-8H,1H3,(H,21,22) CH$LINK: CAS 69806-34-4 CH$LINK: INCHIKEY GOCUAJYOYBLQRH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004676; Organic compounds; Benzenoids; Benzene and substituted derivatives; 2-phenoxypropionic acids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092369.txt b/BAFG/MSBNK-BAFG-CSL2311092369.txt index 60323dd789d..8c709abec5c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092369.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092369.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C(=O)O)OC1=CC=C(C=C1)OC2=C(C=C(C=N2)C(F)(F)F)Cl CH$IUPAC: InChI=1S/C15H11ClF3NO4/c1-8(14(21)22)23-10-2-4-11(5-3-10)24-13-12(16)6-9(7-20-13)15(17,18)19/h2-8H,1H3,(H,21,22) CH$LINK: CAS 69806-34-4 CH$LINK: INCHIKEY GOCUAJYOYBLQRH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004676; Organic compounds; Benzenoids; Benzene and substituted derivatives; 2-phenoxypropionic acids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109237.txt b/BAFG/MSBNK-BAFG-CSL231109237.txt index eb3e9388d24..27e83558c41 100644 --- a/BAFG/MSBNK-BAFG-CSL231109237.txt +++ b/BAFG/MSBNK-BAFG-CSL231109237.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCC[N+](CCCCCCCC)(CCCCCCCC)CCCCCCCC CH$IUPAC: InChI=1S/C32H68N/c1-5-9-13-17-21-25-29-33(30-26-22-18-14-10-6-2,31-27-23-19-15-11-7-3)32-28-24-20-16-12-8-4/h5-32H2,1-4H3/q+1 CH$LINK: CAS 19524-73-3 CH$LINK: INCHIKEY CHYBTAZWINMGHA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092370.txt b/BAFG/MSBNK-BAFG-CSL2311092370.txt index 33bf44c4f02..ce6456cc5b1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092370.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092370.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C(=O)O)OC1=CC=C(C=C1)OC2=C(C=C(C=N2)C(F)(F)F)Cl CH$IUPAC: InChI=1S/C15H11ClF3NO4/c1-8(14(21)22)23-10-2-4-11(5-3-10)24-13-12(16)6-9(7-20-13)15(17,18)19/h2-8H,1H3,(H,21,22) CH$LINK: CAS 69806-34-4 CH$LINK: INCHIKEY GOCUAJYOYBLQRH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004676; Organic compounds; Benzenoids; Benzene and substituted derivatives; 2-phenoxypropionic acids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092371.txt b/BAFG/MSBNK-BAFG-CSL2311092371.txt index 1ebdb4a9703..d29f395b1b3 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092371.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092371.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C(=O)O)OC1=CC=C(C=C1)OC2=C(C=C(C=N2)C(F)(F)F)Cl CH$IUPAC: InChI=1S/C15H11ClF3NO4/c1-8(14(21)22)23-10-2-4-11(5-3-10)24-13-12(16)6-9(7-20-13)15(17,18)19/h2-8H,1H3,(H,21,22) CH$LINK: CAS 69806-34-4 CH$LINK: INCHIKEY GOCUAJYOYBLQRH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004676; Organic compounds; Benzenoids; Benzene and substituted derivatives; 2-phenoxypropionic acids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092372.txt b/BAFG/MSBNK-BAFG-CSL2311092372.txt index 321215aeb60..ef1c6424415 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092372.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092372.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C(=O)O)OC1=CC=C(C=C1)OC2=C(C=C(C=N2)C(F)(F)F)Cl CH$IUPAC: InChI=1S/C15H11ClF3NO4/c1-8(14(21)22)23-10-2-4-11(5-3-10)24-13-12(16)6-9(7-20-13)15(17,18)19/h2-8H,1H3,(H,21,22) CH$LINK: CAS 69806-34-4 CH$LINK: INCHIKEY GOCUAJYOYBLQRH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004676; Organic compounds; Benzenoids; Benzene and substituted derivatives; 2-phenoxypropionic acids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092373.txt b/BAFG/MSBNK-BAFG-CSL2311092373.txt index f9c906dd277..e05c0b9307a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092373.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092373.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C(=O)O)OC1=CC=C(C=C1)OC2=C(C=C(C=N2)C(F)(F)F)Cl CH$IUPAC: InChI=1S/C15H11ClF3NO4/c1-8(14(21)22)23-10-2-4-11(5-3-10)24-13-12(16)6-9(7-20-13)15(17,18)19/h2-8H,1H3,(H,21,22) CH$LINK: CAS 69806-34-4 CH$LINK: INCHIKEY GOCUAJYOYBLQRH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004676; Organic compounds; Benzenoids; Benzene and substituted derivatives; 2-phenoxypropionic acids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092374.txt b/BAFG/MSBNK-BAFG-CSL2311092374.txt index 970b1f270e0..0b37f6a2512 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092374.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092374.txt @@ -15,6 +15,7 @@ CH$SMILES: C[S](=O)(=O)c1ccc(cc1)[C@@H](O)[C@@H](CF)NC(=O)C(Cl)Cl CH$IUPAC: InChI=1S/C12H14Cl2FNO4S/c1-21(19,20)8-4-2-7(3-5-8)10(17)9(6-15)16-12(18)11(13)14/h2-5,9-11,17H,6H2,1H3,(H,16,18)/t9-,10-/m1/s1 CH$LINK: CAS 73231-34-2 CH$LINK: INCHIKEY AYIRNRDRBQJXIF-NXEZZACHSA-N +CH$LINK: ChemOnt CHEMONTID:0004233; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonyl compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092375.txt b/BAFG/MSBNK-BAFG-CSL2311092375.txt index bc2b606b60f..e0b562d09a2 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092375.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092375.txt @@ -15,6 +15,7 @@ CH$SMILES: C[S](=O)(=O)c1ccc(cc1)[C@@H](O)[C@@H](CF)NC(=O)C(Cl)Cl CH$IUPAC: InChI=1S/C12H14Cl2FNO4S/c1-21(19,20)8-4-2-7(3-5-8)10(17)9(6-15)16-12(18)11(13)14/h2-5,9-11,17H,6H2,1H3,(H,16,18)/t9-,10-/m1/s1 CH$LINK: CAS 73231-34-2 CH$LINK: INCHIKEY AYIRNRDRBQJXIF-NXEZZACHSA-N +CH$LINK: ChemOnt CHEMONTID:0004233; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonyl compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092376.txt b/BAFG/MSBNK-BAFG-CSL2311092376.txt index c17c328734e..b16ac45d26f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092376.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092376.txt @@ -15,6 +15,7 @@ CH$SMILES: C[S](=O)(=O)c1ccc(cc1)[C@@H](O)[C@@H](CF)NC(=O)C(Cl)Cl CH$IUPAC: InChI=1S/C12H14Cl2FNO4S/c1-21(19,20)8-4-2-7(3-5-8)10(17)9(6-15)16-12(18)11(13)14/h2-5,9-11,17H,6H2,1H3,(H,16,18)/t9-,10-/m1/s1 CH$LINK: CAS 73231-34-2 CH$LINK: INCHIKEY AYIRNRDRBQJXIF-NXEZZACHSA-N +CH$LINK: ChemOnt CHEMONTID:0004233; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonyl compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092377.txt b/BAFG/MSBNK-BAFG-CSL2311092377.txt index e9ec3ef8f69..7309e5b663d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092377.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092377.txt @@ -15,6 +15,7 @@ CH$SMILES: C[S](=O)(=O)c1ccc(cc1)[C@@H](O)[C@@H](CF)NC(=O)C(Cl)Cl CH$IUPAC: InChI=1S/C12H14Cl2FNO4S/c1-21(19,20)8-4-2-7(3-5-8)10(17)9(6-15)16-12(18)11(13)14/h2-5,9-11,17H,6H2,1H3,(H,16,18)/t9-,10-/m1/s1 CH$LINK: CAS 73231-34-2 CH$LINK: INCHIKEY AYIRNRDRBQJXIF-NXEZZACHSA-N +CH$LINK: ChemOnt CHEMONTID:0004233; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonyl compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092378.txt b/BAFG/MSBNK-BAFG-CSL2311092378.txt index 8ecfdca7fa1..2a6071e78b7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092378.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092378.txt @@ -15,6 +15,7 @@ CH$SMILES: C[S](=O)(=O)c1ccc(cc1)[C@@H](O)[C@@H](CF)NC(=O)C(Cl)Cl CH$IUPAC: InChI=1S/C12H14Cl2FNO4S/c1-21(19,20)8-4-2-7(3-5-8)10(17)9(6-15)16-12(18)11(13)14/h2-5,9-11,17H,6H2,1H3,(H,16,18)/t9-,10-/m1/s1 CH$LINK: CAS 73231-34-2 CH$LINK: INCHIKEY AYIRNRDRBQJXIF-NXEZZACHSA-N +CH$LINK: ChemOnt CHEMONTID:0004233; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonyl compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092379.txt b/BAFG/MSBNK-BAFG-CSL2311092379.txt index 53edecbdebe..8ed8242eaf0 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092379.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092379.txt @@ -15,6 +15,7 @@ CH$SMILES: C[S](=O)(=O)c1ccc(cc1)[C@@H](O)[C@@H](CF)NC(=O)C(Cl)Cl CH$IUPAC: InChI=1S/C12H14Cl2FNO4S/c1-21(19,20)8-4-2-7(3-5-8)10(17)9(6-15)16-12(18)11(13)14/h2-5,9-11,17H,6H2,1H3,(H,16,18)/t9-,10-/m1/s1 CH$LINK: CAS 73231-34-2 CH$LINK: INCHIKEY AYIRNRDRBQJXIF-NXEZZACHSA-N +CH$LINK: ChemOnt CHEMONTID:0004233; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonyl compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109238.txt b/BAFG/MSBNK-BAFG-CSL231109238.txt index e373a220015..8ca5187b845 100644 --- a/BAFG/MSBNK-BAFG-CSL231109238.txt +++ b/BAFG/MSBNK-BAFG-CSL231109238.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCC[N+](CCCCCCCC)(CCCCCCCC)CCCCCCCC CH$IUPAC: InChI=1S/C32H68N/c1-5-9-13-17-21-25-29-33(30-26-22-18-14-10-6-2,31-27-23-19-15-11-7-3)32-28-24-20-16-12-8-4/h5-32H2,1-4H3/q+1 CH$LINK: CAS 19524-73-3 CH$LINK: INCHIKEY CHYBTAZWINMGHA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092380.txt b/BAFG/MSBNK-BAFG-CSL2311092380.txt index fad985ba3f2..e75c7f5f5fd 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092380.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092380.txt @@ -15,6 +15,7 @@ CH$SMILES: C[S](=O)(=O)c1ccc(cc1)[C@@H](O)[C@@H](CF)NC(=O)C(Cl)Cl CH$IUPAC: InChI=1S/C12H14Cl2FNO4S/c1-21(19,20)8-4-2-7(3-5-8)10(17)9(6-15)16-12(18)11(13)14/h2-5,9-11,17H,6H2,1H3,(H,16,18)/t9-,10-/m1/s1 CH$LINK: CAS 73231-34-2 CH$LINK: INCHIKEY AYIRNRDRBQJXIF-NXEZZACHSA-N +CH$LINK: ChemOnt CHEMONTID:0004233; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonyl compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092381.txt b/BAFG/MSBNK-BAFG-CSL2311092381.txt index 4fc4390c259..46695e1dc18 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092381.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092381.txt @@ -15,6 +15,7 @@ CH$SMILES: C[S](=O)(=O)c1ccc(cc1)[C@@H](O)[C@@H](CF)NC(=O)C(Cl)Cl CH$IUPAC: InChI=1S/C12H14Cl2FNO4S/c1-21(19,20)8-4-2-7(3-5-8)10(17)9(6-15)16-12(18)11(13)14/h2-5,9-11,17H,6H2,1H3,(H,16,18)/t9-,10-/m1/s1 CH$LINK: CAS 73231-34-2 CH$LINK: INCHIKEY AYIRNRDRBQJXIF-NXEZZACHSA-N +CH$LINK: ChemOnt CHEMONTID:0004233; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonyl compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092382.txt b/BAFG/MSBNK-BAFG-CSL2311092382.txt index 6be23b91c56..545810fdf65 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092382.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092382.txt @@ -15,6 +15,7 @@ CH$SMILES: C[S](=O)(=O)c1ccc(cc1)[C@@H](O)[C@@H](CF)NC(=O)C(Cl)Cl CH$IUPAC: InChI=1S/C12H14Cl2FNO4S/c1-21(19,20)8-4-2-7(3-5-8)10(17)9(6-15)16-12(18)11(13)14/h2-5,9-11,17H,6H2,1H3,(H,16,18)/t9-,10-/m1/s1 CH$LINK: CAS 73231-34-2 CH$LINK: INCHIKEY AYIRNRDRBQJXIF-NXEZZACHSA-N +CH$LINK: ChemOnt CHEMONTID:0004233; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonyl compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092383.txt b/BAFG/MSBNK-BAFG-CSL2311092383.txt index d83c9b5d8cf..516ee18194c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092383.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092383.txt @@ -15,6 +15,7 @@ CH$SMILES: C[S](=O)(=O)c1ccc(cc1)[C@@H](O)[C@@H](CF)NC(=O)C(Cl)Cl CH$IUPAC: InChI=1S/C12H14Cl2FNO4S/c1-21(19,20)8-4-2-7(3-5-8)10(17)9(6-15)16-12(18)11(13)14/h2-5,9-11,17H,6H2,1H3,(H,16,18)/t9-,10-/m1/s1 CH$LINK: CAS 73231-34-2 CH$LINK: INCHIKEY AYIRNRDRBQJXIF-NXEZZACHSA-N +CH$LINK: ChemOnt CHEMONTID:0004233; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonyl compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092384.txt b/BAFG/MSBNK-BAFG-CSL2311092384.txt index f569f2f35ea..b9a128c515e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092384.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092384.txt @@ -15,6 +15,7 @@ CH$SMILES: C[S](=O)(=O)c1ccc(cc1)[C@@H](O)[C@@H](CF)NC(=O)C(Cl)Cl CH$IUPAC: InChI=1S/C12H14Cl2FNO4S/c1-21(19,20)8-4-2-7(3-5-8)10(17)9(6-15)16-12(18)11(13)14/h2-5,9-11,17H,6H2,1H3,(H,16,18)/t9-,10-/m1/s1 CH$LINK: CAS 73231-34-2 CH$LINK: INCHIKEY AYIRNRDRBQJXIF-NXEZZACHSA-N +CH$LINK: ChemOnt CHEMONTID:0004233; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonyl compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092385.txt b/BAFG/MSBNK-BAFG-CSL2311092385.txt index 17bac9e9550..c1d5d5637f5 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092385.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092385.txt @@ -15,6 +15,7 @@ CH$SMILES: C[S](=O)(=O)c1ccc(cc1)[C@@H](O)[C@@H](CF)NC(=O)C(Cl)Cl CH$IUPAC: InChI=1S/C12H14Cl2FNO4S/c1-21(19,20)8-4-2-7(3-5-8)10(17)9(6-15)16-12(18)11(13)14/h2-5,9-11,17H,6H2,1H3,(H,16,18)/t9-,10-/m1/s1 CH$LINK: CAS 73231-34-2 CH$LINK: INCHIKEY AYIRNRDRBQJXIF-NXEZZACHSA-N +CH$LINK: ChemOnt CHEMONTID:0004233; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonyl compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092386.txt b/BAFG/MSBNK-BAFG-CSL2311092386.txt index 71f505a950a..c60a057dfa0 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092386.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092386.txt @@ -15,6 +15,7 @@ CH$SMILES: C[S](=O)(=O)c1ccc(cc1)[C@@H](O)[C@@H](CF)NC(=O)C(Cl)Cl CH$IUPAC: InChI=1S/C12H14Cl2FNO4S/c1-21(19,20)8-4-2-7(3-5-8)10(17)9(6-15)16-12(18)11(13)14/h2-5,9-11,17H,6H2,1H3,(H,16,18)/t9-,10-/m1/s1 CH$LINK: CAS 73231-34-2 CH$LINK: INCHIKEY AYIRNRDRBQJXIF-NXEZZACHSA-N +CH$LINK: ChemOnt CHEMONTID:0004233; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonyl compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092387.txt b/BAFG/MSBNK-BAFG-CSL2311092387.txt index 34d8101ae19..1a2e12263e8 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092387.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092387.txt @@ -15,6 +15,7 @@ CH$SMILES: C[S](=O)(=O)c1ccc(cc1)[C@@H](O)[C@@H](CF)NC(=O)C(Cl)Cl CH$IUPAC: InChI=1S/C12H14Cl2FNO4S/c1-21(19,20)8-4-2-7(3-5-8)10(17)9(6-15)16-12(18)11(13)14/h2-5,9-11,17H,6H2,1H3,(H,16,18)/t9-,10-/m1/s1 CH$LINK: CAS 73231-34-2 CH$LINK: INCHIKEY AYIRNRDRBQJXIF-NXEZZACHSA-N +CH$LINK: ChemOnt CHEMONTID:0004233; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonyl compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092388.txt b/BAFG/MSBNK-BAFG-CSL2311092388.txt index 69bcb4348be..452e00f556d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092388.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092388.txt @@ -15,6 +15,7 @@ CH$SMILES: C[S](=O)(=O)c1ccc(cc1)[C@@H](O)[C@@H](CF)NC(=O)C(Cl)Cl CH$IUPAC: InChI=1S/C12H14Cl2FNO4S/c1-21(19,20)8-4-2-7(3-5-8)10(17)9(6-15)16-12(18)11(13)14/h2-5,9-11,17H,6H2,1H3,(H,16,18)/t9-,10-/m1/s1 CH$LINK: CAS 73231-34-2 CH$LINK: INCHIKEY AYIRNRDRBQJXIF-NXEZZACHSA-N +CH$LINK: ChemOnt CHEMONTID:0004233; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonyl compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092389.txt b/BAFG/MSBNK-BAFG-CSL2311092389.txt index 7cd39cea2ba..cc72f5356df 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092389.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092389.txt @@ -15,6 +15,7 @@ CH$SMILES: C[S](=O)(=O)c1ccc(cc1)[C@@H](O)[C@@H](CF)NC(=O)C(Cl)Cl CH$IUPAC: InChI=1S/C12H14Cl2FNO4S/c1-21(19,20)8-4-2-7(3-5-8)10(17)9(6-15)16-12(18)11(13)14/h2-5,9-11,17H,6H2,1H3,(H,16,18)/t9-,10-/m1/s1 CH$LINK: CAS 73231-34-2 CH$LINK: INCHIKEY AYIRNRDRBQJXIF-NXEZZACHSA-N +CH$LINK: ChemOnt CHEMONTID:0004233; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonyl compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109239.txt b/BAFG/MSBNK-BAFG-CSL231109239.txt index 15a0028789f..c7875ba11a8 100644 --- a/BAFG/MSBNK-BAFG-CSL231109239.txt +++ b/BAFG/MSBNK-BAFG-CSL231109239.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCC[N+](CCCCCCCC)(CCCCCCCC)CCCCCCCC CH$IUPAC: InChI=1S/C32H68N/c1-5-9-13-17-21-25-29-33(30-26-22-18-14-10-6-2,31-27-23-19-15-11-7-3)32-28-24-20-16-12-8-4/h5-32H2,1-4H3/q+1 CH$LINK: CAS 19524-73-3 CH$LINK: INCHIKEY CHYBTAZWINMGHA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092390.txt b/BAFG/MSBNK-BAFG-CSL2311092390.txt index 843cad47266..821bae4724c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092390.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092390.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc2cc(ccc2c1)C(C)C(O)=O CH$IUPAC: InChI=1S/C14H14O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16) CH$LINK: CAS 22204-53-1 CH$LINK: INCHIKEY CMWTZPSULFXXJA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000023; Organic compounds; Benzenoids; Naphthalenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092391.txt b/BAFG/MSBNK-BAFG-CSL2311092391.txt index c33b470f149..963d6af1b24 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092391.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092391.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc2cc(ccc2c1)C(C)C(O)=O CH$IUPAC: InChI=1S/C14H14O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16) CH$LINK: CAS 22204-53-1 CH$LINK: INCHIKEY CMWTZPSULFXXJA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000023; Organic compounds; Benzenoids; Naphthalenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092392.txt b/BAFG/MSBNK-BAFG-CSL2311092392.txt index 739e6886a2d..4d365a3c984 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092392.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092392.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc2cc(ccc2c1)C(C)C(O)=O CH$IUPAC: InChI=1S/C14H14O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16) CH$LINK: CAS 22204-53-1 CH$LINK: INCHIKEY CMWTZPSULFXXJA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000023; Organic compounds; Benzenoids; Naphthalenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092393.txt b/BAFG/MSBNK-BAFG-CSL2311092393.txt index 833edb56a6c..04abba383ba 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092393.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092393.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc2cc(ccc2c1)C(C)C(O)=O CH$IUPAC: InChI=1S/C14H14O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16) CH$LINK: CAS 22204-53-1 CH$LINK: INCHIKEY CMWTZPSULFXXJA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000023; Organic compounds; Benzenoids; Naphthalenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092394.txt b/BAFG/MSBNK-BAFG-CSL2311092394.txt index 54f543bab30..39351955fb1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092394.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092394.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc2cc(ccc2c1)C(C)C(O)=O CH$IUPAC: InChI=1S/C14H14O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16) CH$LINK: CAS 22204-53-1 CH$LINK: INCHIKEY CMWTZPSULFXXJA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000023; Organic compounds; Benzenoids; Naphthalenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092395.txt b/BAFG/MSBNK-BAFG-CSL2311092395.txt index 597ff80c9ae..8b7c5ef64aa 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092395.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092395.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc2cc(ccc2c1)C(C)C(O)=O CH$IUPAC: InChI=1S/C14H14O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16) CH$LINK: CAS 22204-53-1 CH$LINK: INCHIKEY CMWTZPSULFXXJA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000023; Organic compounds; Benzenoids; Naphthalenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092396.txt b/BAFG/MSBNK-BAFG-CSL2311092396.txt index c945711e015..25c4041425f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092396.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092396.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc2cc(ccc2c1)C(C)C(O)=O CH$IUPAC: InChI=1S/C14H14O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16) CH$LINK: CAS 22204-53-1 CH$LINK: INCHIKEY CMWTZPSULFXXJA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000023; Organic compounds; Benzenoids; Naphthalenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092397.txt b/BAFG/MSBNK-BAFG-CSL2311092397.txt index 80b8da4aeb6..aae7e533a7c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092397.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092397.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc2cc(ccc2c1)C(C)C(O)=O CH$IUPAC: InChI=1S/C14H14O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16) CH$LINK: CAS 22204-53-1 CH$LINK: INCHIKEY CMWTZPSULFXXJA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000023; Organic compounds; Benzenoids; Naphthalenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092398.txt b/BAFG/MSBNK-BAFG-CSL2311092398.txt index 54aaa020047..14a093b7c47 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092398.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092398.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc2cc(ccc2c1)C(C)C(O)=O CH$IUPAC: InChI=1S/C14H14O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16) CH$LINK: CAS 22204-53-1 CH$LINK: INCHIKEY CMWTZPSULFXXJA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000023; Organic compounds; Benzenoids; Naphthalenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092399.txt b/BAFG/MSBNK-BAFG-CSL2311092399.txt index b4cc9cfe5b1..6ae67aed872 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092399.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092399.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc2cc(ccc2c1)C(C)C(O)=O CH$IUPAC: InChI=1S/C14H14O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16) CH$LINK: CAS 22204-53-1 CH$LINK: INCHIKEY CMWTZPSULFXXJA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000023; Organic compounds; Benzenoids; Naphthalenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23110924.txt b/BAFG/MSBNK-BAFG-CSL23110924.txt index d7eca6f88b3..a4e7e5c1b00 100644 --- a/BAFG/MSBNK-BAFG-CSL23110924.txt +++ b/BAFG/MSBNK-BAFG-CSL23110924.txt @@ -14,6 +14,7 @@ CH$SMILES: O=C(C[N+](C)(CC1=CC=CC=C1)C)NCCCCCCCCCCCCCCCC CH$IUPAC: InChI=1S/C27H48N2O/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-28-27(30)25-29(2,3)24-26-21-18-17-19-22-26/h17-19,21-22H,4-16,20,23-25H2,1-3H3/p+1 CH$LINK: CAS 194874-48-1 CH$LINK: INCHIKEY JPYMIDLPHIHRNY-UHFFFAOYSA-O +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109240.txt b/BAFG/MSBNK-BAFG-CSL231109240.txt index 7b3f7518db7..841d520e3d5 100644 --- a/BAFG/MSBNK-BAFG-CSL231109240.txt +++ b/BAFG/MSBNK-BAFG-CSL231109240.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCC[N+](CCCCCCCC)(CCCCCCCC)CCCCCCCC CH$IUPAC: InChI=1S/C32H68N/c1-5-9-13-17-21-25-29-33(30-26-22-18-14-10-6-2,31-27-23-19-15-11-7-3)32-28-24-20-16-12-8-4/h5-32H2,1-4H3/q+1 CH$LINK: CAS 19524-73-3 CH$LINK: INCHIKEY CHYBTAZWINMGHA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092400.txt b/BAFG/MSBNK-BAFG-CSL2311092400.txt index 5acfb688ff3..36f9d1273f0 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092400.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092400.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc2cc(ccc2c1)C(C)C(O)=O CH$IUPAC: InChI=1S/C14H14O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16) CH$LINK: CAS 22204-53-1 CH$LINK: INCHIKEY CMWTZPSULFXXJA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000023; Organic compounds; Benzenoids; Naphthalenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092401.txt b/BAFG/MSBNK-BAFG-CSL2311092401.txt index d891f36ca12..8731e135240 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092401.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092401.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@@]1([C@H]2[C@@H]([C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC CH$IUPAC: InChI=1S/C22H24N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,12-14,17,25-26,28,30,32-33H,1-3H3,(H2,23,31)/t12-,13-,14+,17+,21-,22+/m1/s1 CH$LINK: CAS 79-57-2 CH$LINK: INCHIKEY OWFJMIVZYSDULZ-PXOLEDIWSA-N +CH$LINK: ChemOnt CHEMONTID:0000181; Organic compounds; Phenylpropanoids and polyketides; Tetracyclines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092402.txt b/BAFG/MSBNK-BAFG-CSL2311092402.txt index 9b4bd6b1421..3508bb33dcd 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092402.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092402.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@@]1([C@H]2[C@@H]([C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC CH$IUPAC: InChI=1S/C22H24N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,12-14,17,25-26,28,30,32-33H,1-3H3,(H2,23,31)/t12-,13-,14+,17+,21-,22+/m1/s1 CH$LINK: CAS 79-57-2 CH$LINK: INCHIKEY OWFJMIVZYSDULZ-PXOLEDIWSA-N +CH$LINK: ChemOnt CHEMONTID:0000181; Organic compounds; Phenylpropanoids and polyketides; Tetracyclines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092403.txt b/BAFG/MSBNK-BAFG-CSL2311092403.txt index 8e761b215b7..61c7296f2b7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092403.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092403.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@@]1([C@H]2[C@@H]([C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC CH$IUPAC: InChI=1S/C22H24N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,12-14,17,25-26,28,30,32-33H,1-3H3,(H2,23,31)/t12-,13-,14+,17+,21-,22+/m1/s1 CH$LINK: CAS 79-57-2 CH$LINK: INCHIKEY OWFJMIVZYSDULZ-PXOLEDIWSA-N +CH$LINK: ChemOnt CHEMONTID:0000181; Organic compounds; Phenylpropanoids and polyketides; Tetracyclines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092404.txt b/BAFG/MSBNK-BAFG-CSL2311092404.txt index 53afbe1223a..62d318bc9de 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092404.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092404.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@@]1([C@H]2[C@@H]([C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC CH$IUPAC: InChI=1S/C22H24N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,12-14,17,25-26,28,30,32-33H,1-3H3,(H2,23,31)/t12-,13-,14+,17+,21-,22+/m1/s1 CH$LINK: CAS 79-57-2 CH$LINK: INCHIKEY OWFJMIVZYSDULZ-PXOLEDIWSA-N +CH$LINK: ChemOnt CHEMONTID:0000181; Organic compounds; Phenylpropanoids and polyketides; Tetracyclines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092405.txt b/BAFG/MSBNK-BAFG-CSL2311092405.txt index c94abde5ec7..20f5d1448ec 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092405.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092405.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@@]1([C@H]2[C@@H]([C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC CH$IUPAC: InChI=1S/C22H24N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,12-14,17,25-26,28,30,32-33H,1-3H3,(H2,23,31)/t12-,13-,14+,17+,21-,22+/m1/s1 CH$LINK: CAS 79-57-2 CH$LINK: INCHIKEY OWFJMIVZYSDULZ-PXOLEDIWSA-N +CH$LINK: ChemOnt CHEMONTID:0000181; Organic compounds; Phenylpropanoids and polyketides; Tetracyclines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092406.txt b/BAFG/MSBNK-BAFG-CSL2311092406.txt index b8e12162099..d0627212895 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092406.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092406.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@@]1([C@H]2[C@@H]([C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC CH$IUPAC: InChI=1S/C22H24N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,12-14,17,25-26,28,30,32-33H,1-3H3,(H2,23,31)/t12-,13-,14+,17+,21-,22+/m1/s1 CH$LINK: CAS 79-57-2 CH$LINK: INCHIKEY OWFJMIVZYSDULZ-PXOLEDIWSA-N +CH$LINK: ChemOnt CHEMONTID:0000181; Organic compounds; Phenylpropanoids and polyketides; Tetracyclines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092407.txt b/BAFG/MSBNK-BAFG-CSL2311092407.txt index 800ba20f0ce..0c284d792b2 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092407.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092407.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@@]1([C@H]2[C@@H]([C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC CH$IUPAC: InChI=1S/C22H24N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,12-14,17,25-26,28,30,32-33H,1-3H3,(H2,23,31)/t12-,13-,14+,17+,21-,22+/m1/s1 CH$LINK: CAS 79-57-2 CH$LINK: INCHIKEY OWFJMIVZYSDULZ-PXOLEDIWSA-N +CH$LINK: ChemOnt CHEMONTID:0000181; Organic compounds; Phenylpropanoids and polyketides; Tetracyclines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092408.txt b/BAFG/MSBNK-BAFG-CSL2311092408.txt index 556146c4cf6..f52d523dc88 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092408.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092408.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@@]1([C@H]2[C@@H]([C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC CH$IUPAC: InChI=1S/C22H24N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,12-14,17,25-26,28,30,32-33H,1-3H3,(H2,23,31)/t12-,13-,14+,17+,21-,22+/m1/s1 CH$LINK: CAS 79-57-2 CH$LINK: INCHIKEY OWFJMIVZYSDULZ-PXOLEDIWSA-N +CH$LINK: ChemOnt CHEMONTID:0000181; Organic compounds; Phenylpropanoids and polyketides; Tetracyclines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092409.txt b/BAFG/MSBNK-BAFG-CSL2311092409.txt index 378f8cb3c09..ad39ff26ef8 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092409.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092409.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@@]1([C@H]2[C@@H]([C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC CH$IUPAC: InChI=1S/C22H24N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,12-14,17,25-26,28,30,32-33H,1-3H3,(H2,23,31)/t12-,13-,14+,17+,21-,22+/m1/s1 CH$LINK: CAS 79-57-2 CH$LINK: INCHIKEY OWFJMIVZYSDULZ-PXOLEDIWSA-N +CH$LINK: ChemOnt CHEMONTID:0000181; Organic compounds; Phenylpropanoids and polyketides; Tetracyclines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109241.txt b/BAFG/MSBNK-BAFG-CSL231109241.txt index d95c8f258cd..c1e01c7ca6d 100644 --- a/BAFG/MSBNK-BAFG-CSL231109241.txt +++ b/BAFG/MSBNK-BAFG-CSL231109241.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCC[N+](CCCCCCCC)(CCCCCCCC)CCCCCCCC CH$IUPAC: InChI=1S/C32H68N/c1-5-9-13-17-21-25-29-33(30-26-22-18-14-10-6-2,31-27-23-19-15-11-7-3)32-28-24-20-16-12-8-4/h5-32H2,1-4H3/q+1 CH$LINK: CAS 19524-73-3 CH$LINK: INCHIKEY CHYBTAZWINMGHA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092410.txt b/BAFG/MSBNK-BAFG-CSL2311092410.txt index 7ca045baef8..27ffdaff01e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092410.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092410.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@@]1([C@H]2[C@@H]([C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC CH$IUPAC: InChI=1S/C22H24N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,12-14,17,25-26,28,30,32-33H,1-3H3,(H2,23,31)/t12-,13-,14+,17+,21-,22+/m1/s1 CH$LINK: CAS 79-57-2 CH$LINK: INCHIKEY OWFJMIVZYSDULZ-PXOLEDIWSA-N +CH$LINK: ChemOnt CHEMONTID:0000181; Organic compounds; Phenylpropanoids and polyketides; Tetracyclines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092411.txt b/BAFG/MSBNK-BAFG-CSL2311092411.txt index b496a69758b..755920b6896 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092411.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092411.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@@]1([C@H]2[C@@H]([C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC CH$IUPAC: InChI=1S/C22H24N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,12-14,17,25-26,28,30,32-33H,1-3H3,(H2,23,31)/t12-,13-,14+,17+,21-,22+/m1/s1 CH$LINK: CAS 79-57-2 CH$LINK: INCHIKEY OWFJMIVZYSDULZ-PXOLEDIWSA-N +CH$LINK: ChemOnt CHEMONTID:0000181; Organic compounds; Phenylpropanoids and polyketides; Tetracyclines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092412.txt b/BAFG/MSBNK-BAFG-CSL2311092412.txt index 8714cf610cd..68901bb3b53 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092412.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092412.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@@]1([C@H]2[C@@H]([C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC CH$IUPAC: InChI=1S/C22H24N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,12-14,17,25-26,28,30,32-33H,1-3H3,(H2,23,31)/t12-,13-,14+,17+,21-,22+/m1/s1 CH$LINK: CAS 79-57-2 CH$LINK: INCHIKEY OWFJMIVZYSDULZ-PXOLEDIWSA-N +CH$LINK: ChemOnt CHEMONTID:0000181; Organic compounds; Phenylpropanoids and polyketides; Tetracyclines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092413.txt b/BAFG/MSBNK-BAFG-CSL2311092413.txt index 363d4f1bebd..3d1a1036997 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092413.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092413.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@@]1([C@H]2[C@@H]([C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC CH$IUPAC: InChI=1S/C22H24N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,12-14,17,25-26,28,30,32-33H,1-3H3,(H2,23,31)/t12-,13-,14+,17+,21-,22+/m1/s1 CH$LINK: CAS 79-57-2 CH$LINK: INCHIKEY OWFJMIVZYSDULZ-PXOLEDIWSA-N +CH$LINK: ChemOnt CHEMONTID:0000181; Organic compounds; Phenylpropanoids and polyketides; Tetracyclines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092414.txt b/BAFG/MSBNK-BAFG-CSL2311092414.txt index 504cbe89e07..a4ef1d6798e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092414.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092414.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@@]1([C@H]2[C@@H]([C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC CH$IUPAC: InChI=1S/C22H24N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,12-14,17,25-26,28,30,32-33H,1-3H3,(H2,23,31)/t12-,13-,14+,17+,21-,22+/m1/s1 CH$LINK: CAS 79-57-2 CH$LINK: INCHIKEY OWFJMIVZYSDULZ-PXOLEDIWSA-N +CH$LINK: ChemOnt CHEMONTID:0000181; Organic compounds; Phenylpropanoids and polyketides; Tetracyclines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092415.txt b/BAFG/MSBNK-BAFG-CSL2311092415.txt index 39321fbd7ea..67e55312ec8 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092415.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092415.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@@]1([C@H]2[C@@H]([C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC CH$IUPAC: InChI=1S/C22H24N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,12-14,17,25-26,28,30,32-33H,1-3H3,(H2,23,31)/t12-,13-,14+,17+,21-,22+/m1/s1 CH$LINK: CAS 79-57-2 CH$LINK: INCHIKEY OWFJMIVZYSDULZ-PXOLEDIWSA-N +CH$LINK: ChemOnt CHEMONTID:0000181; Organic compounds; Phenylpropanoids and polyketides; Tetracyclines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092416.txt b/BAFG/MSBNK-BAFG-CSL2311092416.txt index 7fbe0f4c35f..fc6832e00fa 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092416.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092416.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@@]1([C@H]2[C@@H]([C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC CH$IUPAC: InChI=1S/C22H24N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,12-14,17,25-26,28,30,32-33H,1-3H3,(H2,23,31)/t12-,13-,14+,17+,21-,22+/m1/s1 CH$LINK: CAS 79-57-2 CH$LINK: INCHIKEY OWFJMIVZYSDULZ-PXOLEDIWSA-N +CH$LINK: ChemOnt CHEMONTID:0000181; Organic compounds; Phenylpropanoids and polyketides; Tetracyclines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092417.txt b/BAFG/MSBNK-BAFG-CSL2311092417.txt index e7cc78f0264..91dac375541 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092417.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092417.txt @@ -15,6 +15,7 @@ CH$SMILES: CNC(=O)Nc1ccc(Cl)c(Cl)c1 CH$IUPAC: InChI=1S/C8H8Cl2N2O/c1-11-8(13)12-5-2-3-6(9)7(10)4-5/h2-4H,1H3,(H2,11,12,13) CH$LINK: CAS 3567-62-2 CH$LINK: INCHIKEY IDQHRQQSSQDLTR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092418.txt b/BAFG/MSBNK-BAFG-CSL2311092418.txt index 9394c28c432..49ea533f780 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092418.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092418.txt @@ -15,6 +15,7 @@ CH$SMILES: CNC(=O)Nc1ccc(Cl)c(Cl)c1 CH$IUPAC: InChI=1S/C8H8Cl2N2O/c1-11-8(13)12-5-2-3-6(9)7(10)4-5/h2-4H,1H3,(H2,11,12,13) CH$LINK: CAS 3567-62-2 CH$LINK: INCHIKEY IDQHRQQSSQDLTR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092419.txt b/BAFG/MSBNK-BAFG-CSL2311092419.txt index 4a481260458..88f50321cfe 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092419.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092419.txt @@ -15,6 +15,7 @@ CH$SMILES: CNC(=O)Nc1ccc(Cl)c(Cl)c1 CH$IUPAC: InChI=1S/C8H8Cl2N2O/c1-11-8(13)12-5-2-3-6(9)7(10)4-5/h2-4H,1H3,(H2,11,12,13) CH$LINK: CAS 3567-62-2 CH$LINK: INCHIKEY IDQHRQQSSQDLTR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109242.txt b/BAFG/MSBNK-BAFG-CSL231109242.txt index 12ac9ae44b1..6f2c9d3ec90 100644 --- a/BAFG/MSBNK-BAFG-CSL231109242.txt +++ b/BAFG/MSBNK-BAFG-CSL231109242.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCC[N+](CCCCCCCC)(CCCCCCCC)CCCCCCCC CH$IUPAC: InChI=1S/C32H68N/c1-5-9-13-17-21-25-29-33(30-26-22-18-14-10-6-2,31-27-23-19-15-11-7-3)32-28-24-20-16-12-8-4/h5-32H2,1-4H3/q+1 CH$LINK: CAS 19524-73-3 CH$LINK: INCHIKEY CHYBTAZWINMGHA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092420.txt b/BAFG/MSBNK-BAFG-CSL2311092420.txt index dfa8704010c..e255152613b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092420.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092420.txt @@ -15,6 +15,7 @@ CH$SMILES: CNC(=O)Nc1ccc(Cl)c(Cl)c1 CH$IUPAC: InChI=1S/C8H8Cl2N2O/c1-11-8(13)12-5-2-3-6(9)7(10)4-5/h2-4H,1H3,(H2,11,12,13) CH$LINK: CAS 3567-62-2 CH$LINK: INCHIKEY IDQHRQQSSQDLTR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092421.txt b/BAFG/MSBNK-BAFG-CSL2311092421.txt index a4797eca328..8cea3989722 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092421.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092421.txt @@ -15,6 +15,7 @@ CH$SMILES: CNC(=O)Nc1ccc(Cl)c(Cl)c1 CH$IUPAC: InChI=1S/C8H8Cl2N2O/c1-11-8(13)12-5-2-3-6(9)7(10)4-5/h2-4H,1H3,(H2,11,12,13) CH$LINK: CAS 3567-62-2 CH$LINK: INCHIKEY IDQHRQQSSQDLTR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092422.txt b/BAFG/MSBNK-BAFG-CSL2311092422.txt index 4a42b5f2278..38156bd0d82 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092422.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092422.txt @@ -15,6 +15,7 @@ CH$SMILES: CNC(=O)Nc1ccc(Cl)c(Cl)c1 CH$IUPAC: InChI=1S/C8H8Cl2N2O/c1-11-8(13)12-5-2-3-6(9)7(10)4-5/h2-4H,1H3,(H2,11,12,13) CH$LINK: CAS 3567-62-2 CH$LINK: INCHIKEY IDQHRQQSSQDLTR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092423.txt b/BAFG/MSBNK-BAFG-CSL2311092423.txt index 6556ba8118d..0c8f19f0422 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092423.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092423.txt @@ -15,6 +15,7 @@ CH$SMILES: CNC(=O)Nc1ccc(Cl)c(Cl)c1 CH$IUPAC: InChI=1S/C8H8Cl2N2O/c1-11-8(13)12-5-2-3-6(9)7(10)4-5/h2-4H,1H3,(H2,11,12,13) CH$LINK: CAS 3567-62-2 CH$LINK: INCHIKEY IDQHRQQSSQDLTR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092424.txt b/BAFG/MSBNK-BAFG-CSL2311092424.txt index dff82347660..a80e79cd2b5 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092424.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092424.txt @@ -15,6 +15,7 @@ CH$SMILES: CNC(=O)Nc1ccc(Cl)c(Cl)c1 CH$IUPAC: InChI=1S/C8H8Cl2N2O/c1-11-8(13)12-5-2-3-6(9)7(10)4-5/h2-4H,1H3,(H2,11,12,13) CH$LINK: CAS 3567-62-2 CH$LINK: INCHIKEY IDQHRQQSSQDLTR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092425.txt b/BAFG/MSBNK-BAFG-CSL2311092425.txt index 50910e4f7e5..b934ab932f6 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092425.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092425.txt @@ -15,6 +15,7 @@ CH$SMILES: CNC(=O)Nc1ccc(Cl)c(Cl)c1 CH$IUPAC: InChI=1S/C8H8Cl2N2O/c1-11-8(13)12-5-2-3-6(9)7(10)4-5/h2-4H,1H3,(H2,11,12,13) CH$LINK: CAS 3567-62-2 CH$LINK: INCHIKEY IDQHRQQSSQDLTR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092426.txt b/BAFG/MSBNK-BAFG-CSL2311092426.txt index 61f8cd5c337..fc6acf3a3e8 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092426.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092426.txt @@ -15,6 +15,7 @@ CH$SMILES: CNC(=O)Nc1ccc(Cl)c(Cl)c1 CH$IUPAC: InChI=1S/C8H8Cl2N2O/c1-11-8(13)12-5-2-3-6(9)7(10)4-5/h2-4H,1H3,(H2,11,12,13) CH$LINK: CAS 3567-62-2 CH$LINK: INCHIKEY IDQHRQQSSQDLTR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092427.txt b/BAFG/MSBNK-BAFG-CSL2311092427.txt index de78605fe05..a8e8259cd83 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092427.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092427.txt @@ -15,6 +15,7 @@ CH$SMILES: CNC(=O)Nc1ccc(Cl)c(Cl)c1 CH$IUPAC: InChI=1S/C8H8Cl2N2O/c1-11-8(13)12-5-2-3-6(9)7(10)4-5/h2-4H,1H3,(H2,11,12,13) CH$LINK: CAS 3567-62-2 CH$LINK: INCHIKEY IDQHRQQSSQDLTR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092428.txt b/BAFG/MSBNK-BAFG-CSL2311092428.txt index dc01de53353..43149976a55 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092428.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092428.txt @@ -15,6 +15,7 @@ CH$SMILES: CNC(=O)Nc1ccc(Cl)c(Cl)c1 CH$IUPAC: InChI=1S/C8H8Cl2N2O/c1-11-8(13)12-5-2-3-6(9)7(10)4-5/h2-4H,1H3,(H2,11,12,13) CH$LINK: CAS 3567-62-2 CH$LINK: INCHIKEY IDQHRQQSSQDLTR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092429.txt b/BAFG/MSBNK-BAFG-CSL2311092429.txt index 591f2eff97b..ab4979378bb 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092429.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092429.txt @@ -15,6 +15,7 @@ CH$SMILES: CNC(=O)Nc1ccc(Cl)c(Cl)c1 CH$IUPAC: InChI=1S/C8H8Cl2N2O/c1-11-8(13)12-5-2-3-6(9)7(10)4-5/h2-4H,1H3,(H2,11,12,13) CH$LINK: CAS 3567-62-2 CH$LINK: INCHIKEY IDQHRQQSSQDLTR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109243.txt b/BAFG/MSBNK-BAFG-CSL231109243.txt index 99c404b57c7..2fe75390fbb 100644 --- a/BAFG/MSBNK-BAFG-CSL231109243.txt +++ b/BAFG/MSBNK-BAFG-CSL231109243.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCC[N+](CCCCCCCC)(CCCCCCCC)CCCCCCCC CH$IUPAC: InChI=1S/C32H68N/c1-5-9-13-17-21-25-29-33(30-26-22-18-14-10-6-2,31-27-23-19-15-11-7-3)32-28-24-20-16-12-8-4/h5-32H2,1-4H3/q+1 CH$LINK: CAS 19524-73-3 CH$LINK: INCHIKEY CHYBTAZWINMGHA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092430.txt b/BAFG/MSBNK-BAFG-CSL2311092430.txt index 06959927b1e..35c8273d326 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092430.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092430.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@H](Cn1cnc2c(N)ncnc12)OC[P](O)(O)=O CH$IUPAC: InChI=1S/C9H14N5O4P/c1-6(18-5-19(15,16)17)2-14-4-13-7-8(10)11-3-12-9(7)14/h3-4,6H,2,5H2,1H3,(H2,10,11,12)(H2,15,16,17)/t6-/m1/s1 CH$LINK: CAS 147127-20-6 CH$LINK: INCHIKEY SGOIRFVFHAKUTI-ZCFIWIBFSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092431.txt b/BAFG/MSBNK-BAFG-CSL2311092431.txt index 0eedf1b3a15..a6fab6084da 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092431.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092431.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@H](Cn1cnc2c(N)ncnc12)OC[P](O)(O)=O CH$IUPAC: InChI=1S/C9H14N5O4P/c1-6(18-5-19(15,16)17)2-14-4-13-7-8(10)11-3-12-9(7)14/h3-4,6H,2,5H2,1H3,(H2,10,11,12)(H2,15,16,17)/t6-/m1/s1 CH$LINK: CAS 147127-20-6 CH$LINK: INCHIKEY SGOIRFVFHAKUTI-ZCFIWIBFSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092432.txt b/BAFG/MSBNK-BAFG-CSL2311092432.txt index e6d3ad06cb7..f13c49364e8 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092432.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092432.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@H](Cn1cnc2c(N)ncnc12)OC[P](O)(O)=O CH$IUPAC: InChI=1S/C9H14N5O4P/c1-6(18-5-19(15,16)17)2-14-4-13-7-8(10)11-3-12-9(7)14/h3-4,6H,2,5H2,1H3,(H2,10,11,12)(H2,15,16,17)/t6-/m1/s1 CH$LINK: CAS 147127-20-6 CH$LINK: INCHIKEY SGOIRFVFHAKUTI-ZCFIWIBFSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092433.txt b/BAFG/MSBNK-BAFG-CSL2311092433.txt index 4310b050f65..52435f1a703 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092433.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092433.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@H](Cn1cnc2c(N)ncnc12)OC[P](O)(O)=O CH$IUPAC: InChI=1S/C9H14N5O4P/c1-6(18-5-19(15,16)17)2-14-4-13-7-8(10)11-3-12-9(7)14/h3-4,6H,2,5H2,1H3,(H2,10,11,12)(H2,15,16,17)/t6-/m1/s1 CH$LINK: CAS 147127-20-6 CH$LINK: INCHIKEY SGOIRFVFHAKUTI-ZCFIWIBFSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092434.txt b/BAFG/MSBNK-BAFG-CSL2311092434.txt index 2d859eee034..2dbc556ffa3 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092434.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092434.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@H](Cn1cnc2c(N)ncnc12)OC[P](O)(O)=O CH$IUPAC: InChI=1S/C9H14N5O4P/c1-6(18-5-19(15,16)17)2-14-4-13-7-8(10)11-3-12-9(7)14/h3-4,6H,2,5H2,1H3,(H2,10,11,12)(H2,15,16,17)/t6-/m1/s1 CH$LINK: CAS 147127-20-6 CH$LINK: INCHIKEY SGOIRFVFHAKUTI-ZCFIWIBFSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092435.txt b/BAFG/MSBNK-BAFG-CSL2311092435.txt index 81c29714d41..70c8160ff88 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092435.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092435.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@H](Cn1cnc2c(N)ncnc12)OC[P](O)(O)=O CH$IUPAC: InChI=1S/C9H14N5O4P/c1-6(18-5-19(15,16)17)2-14-4-13-7-8(10)11-3-12-9(7)14/h3-4,6H,2,5H2,1H3,(H2,10,11,12)(H2,15,16,17)/t6-/m1/s1 CH$LINK: CAS 147127-20-6 CH$LINK: INCHIKEY SGOIRFVFHAKUTI-ZCFIWIBFSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092436.txt b/BAFG/MSBNK-BAFG-CSL2311092436.txt index 2256288a952..bcf841518ec 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092436.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092436.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@H](Cn1cnc2c(N)ncnc12)OC[P](O)(O)=O CH$IUPAC: InChI=1S/C9H14N5O4P/c1-6(18-5-19(15,16)17)2-14-4-13-7-8(10)11-3-12-9(7)14/h3-4,6H,2,5H2,1H3,(H2,10,11,12)(H2,15,16,17)/t6-/m1/s1 CH$LINK: CAS 147127-20-6 CH$LINK: INCHIKEY SGOIRFVFHAKUTI-ZCFIWIBFSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092437.txt b/BAFG/MSBNK-BAFG-CSL2311092437.txt index 46f3967db1f..24273170333 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092437.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092437.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@H](Cn1cnc2c(N)ncnc12)OC[P](O)(O)=O CH$IUPAC: InChI=1S/C9H14N5O4P/c1-6(18-5-19(15,16)17)2-14-4-13-7-8(10)11-3-12-9(7)14/h3-4,6H,2,5H2,1H3,(H2,10,11,12)(H2,15,16,17)/t6-/m1/s1 CH$LINK: CAS 147127-20-6 CH$LINK: INCHIKEY SGOIRFVFHAKUTI-ZCFIWIBFSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092438.txt b/BAFG/MSBNK-BAFG-CSL2311092438.txt index 8a7e8cad385..b50ca0b0a50 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092438.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092438.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@H](Cn1cnc2c(N)ncnc12)OC[P](O)(O)=O CH$IUPAC: InChI=1S/C9H14N5O4P/c1-6(18-5-19(15,16)17)2-14-4-13-7-8(10)11-3-12-9(7)14/h3-4,6H,2,5H2,1H3,(H2,10,11,12)(H2,15,16,17)/t6-/m1/s1 CH$LINK: CAS 147127-20-6 CH$LINK: INCHIKEY SGOIRFVFHAKUTI-ZCFIWIBFSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092439.txt b/BAFG/MSBNK-BAFG-CSL2311092439.txt index 332661f9483..eb212fd39e3 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092439.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092439.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@H](Cn1cnc2c(N)ncnc12)OC[P](O)(O)=O CH$IUPAC: InChI=1S/C9H14N5O4P/c1-6(18-5-19(15,16)17)2-14-4-13-7-8(10)11-3-12-9(7)14/h3-4,6H,2,5H2,1H3,(H2,10,11,12)(H2,15,16,17)/t6-/m1/s1 CH$LINK: CAS 147127-20-6 CH$LINK: INCHIKEY SGOIRFVFHAKUTI-ZCFIWIBFSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109244.txt b/BAFG/MSBNK-BAFG-CSL231109244.txt index 44683fd9deb..212b20b8008 100644 --- a/BAFG/MSBNK-BAFG-CSL231109244.txt +++ b/BAFG/MSBNK-BAFG-CSL231109244.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCC[N+](CCCCCCCC)(CCCCCCCC)CCCCCCCC CH$IUPAC: InChI=1S/C32H68N/c1-5-9-13-17-21-25-29-33(30-26-22-18-14-10-6-2,31-27-23-19-15-11-7-3)32-28-24-20-16-12-8-4/h5-32H2,1-4H3/q+1 CH$LINK: CAS 19524-73-3 CH$LINK: INCHIKEY CHYBTAZWINMGHA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092440.txt b/BAFG/MSBNK-BAFG-CSL2311092440.txt index 045b0102e9e..67b3afd4e6d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092440.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092440.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@H](Cn1cnc2c(N)ncnc12)OC[P](O)(O)=O CH$IUPAC: InChI=1S/C9H14N5O4P/c1-6(18-5-19(15,16)17)2-14-4-13-7-8(10)11-3-12-9(7)14/h3-4,6H,2,5H2,1H3,(H2,10,11,12)(H2,15,16,17)/t6-/m1/s1 CH$LINK: CAS 147127-20-6 CH$LINK: INCHIKEY SGOIRFVFHAKUTI-ZCFIWIBFSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092441.txt b/BAFG/MSBNK-BAFG-CSL2311092441.txt index 4d34c03aa26..de0ce0089d5 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092441.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092441.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@H](Cn1cnc2c(N)ncnc12)OC[P](O)(O)=O CH$IUPAC: InChI=1S/C9H14N5O4P/c1-6(18-5-19(15,16)17)2-14-4-13-7-8(10)11-3-12-9(7)14/h3-4,6H,2,5H2,1H3,(H2,10,11,12)(H2,15,16,17)/t6-/m1/s1 CH$LINK: CAS 147127-20-6 CH$LINK: INCHIKEY SGOIRFVFHAKUTI-ZCFIWIBFSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092442.txt b/BAFG/MSBNK-BAFG-CSL2311092442.txt index e7edaef1c62..08161c26516 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092442.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092442.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@H](Cn1cnc2c(N)ncnc12)OC[P](O)(O)=O CH$IUPAC: InChI=1S/C9H14N5O4P/c1-6(18-5-19(15,16)17)2-14-4-13-7-8(10)11-3-12-9(7)14/h3-4,6H,2,5H2,1H3,(H2,10,11,12)(H2,15,16,17)/t6-/m1/s1 CH$LINK: CAS 147127-20-6 CH$LINK: INCHIKEY SGOIRFVFHAKUTI-ZCFIWIBFSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092443.txt b/BAFG/MSBNK-BAFG-CSL2311092443.txt index 15f27600744..1a1ff769dca 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092443.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092443.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@H](Cn1cnc2c(N)ncnc12)OC[P](O)(O)=O CH$IUPAC: InChI=1S/C9H14N5O4P/c1-6(18-5-19(15,16)17)2-14-4-13-7-8(10)11-3-12-9(7)14/h3-4,6H,2,5H2,1H3,(H2,10,11,12)(H2,15,16,17)/t6-/m1/s1 CH$LINK: CAS 147127-20-6 CH$LINK: INCHIKEY SGOIRFVFHAKUTI-ZCFIWIBFSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092444.txt b/BAFG/MSBNK-BAFG-CSL2311092444.txt index 50f191c0471..d11bde17d10 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092444.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092444.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@H](Cn1cnc2c(N)ncnc12)OC[P](O)(O)=O CH$IUPAC: InChI=1S/C9H14N5O4P/c1-6(18-5-19(15,16)17)2-14-4-13-7-8(10)11-3-12-9(7)14/h3-4,6H,2,5H2,1H3,(H2,10,11,12)(H2,15,16,17)/t6-/m1/s1 CH$LINK: CAS 147127-20-6 CH$LINK: INCHIKEY SGOIRFVFHAKUTI-ZCFIWIBFSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092445.txt b/BAFG/MSBNK-BAFG-CSL2311092445.txt index c9ee344a727..19b276b4e4c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092445.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092445.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@H](Cn1cnc2c(N)ncnc12)OC[P](O)(O)=O CH$IUPAC: InChI=1S/C9H14N5O4P/c1-6(18-5-19(15,16)17)2-14-4-13-7-8(10)11-3-12-9(7)14/h3-4,6H,2,5H2,1H3,(H2,10,11,12)(H2,15,16,17)/t6-/m1/s1 CH$LINK: CAS 147127-20-6 CH$LINK: INCHIKEY SGOIRFVFHAKUTI-ZCFIWIBFSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092446.txt b/BAFG/MSBNK-BAFG-CSL2311092446.txt index 96ad5e19ae1..92f7c25d8b9 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092446.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092446.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(NCC(c1cc(CO)c(O)cc1)O)C CH$IUPAC: InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3 CH$LINK: CAS 18559-94-9 CH$LINK: INCHIKEY NDAUXUAQIAJITI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000033; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzyl alcohols AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092447.txt b/BAFG/MSBNK-BAFG-CSL2311092447.txt index 13790ac43e2..02d1164b8ad 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092447.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092447.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(NCC(c1cc(CO)c(O)cc1)O)C CH$IUPAC: InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3 CH$LINK: CAS 18559-94-9 CH$LINK: INCHIKEY NDAUXUAQIAJITI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000033; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzyl alcohols AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092448.txt b/BAFG/MSBNK-BAFG-CSL2311092448.txt index 3852782300a..458abf68d4e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092448.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092448.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(NCC(c1cc(CO)c(O)cc1)O)C CH$IUPAC: InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3 CH$LINK: CAS 18559-94-9 CH$LINK: INCHIKEY NDAUXUAQIAJITI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000033; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzyl alcohols AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092449.txt b/BAFG/MSBNK-BAFG-CSL2311092449.txt index b7e0ea6063a..ce4ae483f83 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092449.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092449.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(NCC(c1cc(CO)c(O)cc1)O)C CH$IUPAC: InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3 CH$LINK: CAS 18559-94-9 CH$LINK: INCHIKEY NDAUXUAQIAJITI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000033; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzyl alcohols AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109245.txt b/BAFG/MSBNK-BAFG-CSL231109245.txt index 9ca54dfaa5c..bbcc380b309 100644 --- a/BAFG/MSBNK-BAFG-CSL231109245.txt +++ b/BAFG/MSBNK-BAFG-CSL231109245.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCC[N+](CCCCCCCC)(CCCCCCCC)CCCCCCCC CH$IUPAC: InChI=1S/C32H68N/c1-5-9-13-17-21-25-29-33(30-26-22-18-14-10-6-2,31-27-23-19-15-11-7-3)32-28-24-20-16-12-8-4/h5-32H2,1-4H3/q+1 CH$LINK: CAS 19524-73-3 CH$LINK: INCHIKEY CHYBTAZWINMGHA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092450.txt b/BAFG/MSBNK-BAFG-CSL2311092450.txt index f738dd08ad7..175e40f945f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092450.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092450.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(NCC(c1cc(CO)c(O)cc1)O)C CH$IUPAC: InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3 CH$LINK: CAS 18559-94-9 CH$LINK: INCHIKEY NDAUXUAQIAJITI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000033; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzyl alcohols AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092451.txt b/BAFG/MSBNK-BAFG-CSL2311092451.txt index c7681a36da3..71e4cf53d50 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092451.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092451.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(NCC(c1cc(CO)c(O)cc1)O)C CH$IUPAC: InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3 CH$LINK: CAS 18559-94-9 CH$LINK: INCHIKEY NDAUXUAQIAJITI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000033; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzyl alcohols AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092452.txt b/BAFG/MSBNK-BAFG-CSL2311092452.txt index dfd62f8c65d..0322c88f19e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092452.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092452.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(NCC(c1cc(CO)c(O)cc1)O)C CH$IUPAC: InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3 CH$LINK: CAS 18559-94-9 CH$LINK: INCHIKEY NDAUXUAQIAJITI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000033; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzyl alcohols AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092453.txt b/BAFG/MSBNK-BAFG-CSL2311092453.txt index 0851c0c8aa9..6cce349f0bc 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092453.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092453.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(NCC(c1cc(CO)c(O)cc1)O)C CH$IUPAC: InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3 CH$LINK: CAS 18559-94-9 CH$LINK: INCHIKEY NDAUXUAQIAJITI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000033; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzyl alcohols AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092454.txt b/BAFG/MSBNK-BAFG-CSL2311092454.txt index a9149923b6a..3a82ee5b2cc 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092454.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092454.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(NCC(c1cc(CO)c(O)cc1)O)C CH$IUPAC: InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3 CH$LINK: CAS 18559-94-9 CH$LINK: INCHIKEY NDAUXUAQIAJITI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000033; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzyl alcohols AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092455.txt b/BAFG/MSBNK-BAFG-CSL2311092455.txt index 9061a672b29..7d6fb88cdfe 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092455.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092455.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(NCC(c1cc(CO)c(O)cc1)O)C CH$IUPAC: InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3 CH$LINK: CAS 18559-94-9 CH$LINK: INCHIKEY NDAUXUAQIAJITI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000033; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzyl alcohols AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092456.txt b/BAFG/MSBNK-BAFG-CSL2311092456.txt index 20b98211524..cf0fd5125ce 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092456.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092456.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C1c2ccccc2Nc3ccccc13 CH$IUPAC: InChI=1S/C13H9NO/c15-13-9-5-1-3-7-11(9)14-12-8-4-2-6-10(12)13/h1-8H,(H,14,15) CH$LINK: CAS 578-95-0 CH$LINK: INCHIKEY FZEYVTFCMJSGMP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001908; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Benzoquinolines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092457.txt b/BAFG/MSBNK-BAFG-CSL2311092457.txt index 4131e4970b0..f672ab35f79 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092457.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092457.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C1c2ccccc2Nc3ccccc13 CH$IUPAC: InChI=1S/C13H9NO/c15-13-9-5-1-3-7-11(9)14-12-8-4-2-6-10(12)13/h1-8H,(H,14,15) CH$LINK: CAS 578-95-0 CH$LINK: INCHIKEY FZEYVTFCMJSGMP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001908; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Benzoquinolines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092458.txt b/BAFG/MSBNK-BAFG-CSL2311092458.txt index 7d19de2d3da..18b210672b9 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092458.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092458.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C1c2ccccc2Nc3ccccc13 CH$IUPAC: InChI=1S/C13H9NO/c15-13-9-5-1-3-7-11(9)14-12-8-4-2-6-10(12)13/h1-8H,(H,14,15) CH$LINK: CAS 578-95-0 CH$LINK: INCHIKEY FZEYVTFCMJSGMP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001908; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Benzoquinolines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092459.txt b/BAFG/MSBNK-BAFG-CSL2311092459.txt index 621ce44d4d7..49ec3242956 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092459.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092459.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C1c2ccccc2Nc3ccccc13 CH$IUPAC: InChI=1S/C13H9NO/c15-13-9-5-1-3-7-11(9)14-12-8-4-2-6-10(12)13/h1-8H,(H,14,15) CH$LINK: CAS 578-95-0 CH$LINK: INCHIKEY FZEYVTFCMJSGMP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001908; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Benzoquinolines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109246.txt b/BAFG/MSBNK-BAFG-CSL231109246.txt index ee399cc9162..3fd40da937a 100644 --- a/BAFG/MSBNK-BAFG-CSL231109246.txt +++ b/BAFG/MSBNK-BAFG-CSL231109246.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCC[N+](CCCCCCCC)(CCCCCCCC)CCCCCCCC CH$IUPAC: InChI=1S/C32H68N/c1-5-9-13-17-21-25-29-33(30-26-22-18-14-10-6-2,31-27-23-19-15-11-7-3)32-28-24-20-16-12-8-4/h5-32H2,1-4H3/q+1 CH$LINK: CAS 19524-73-3 CH$LINK: INCHIKEY CHYBTAZWINMGHA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092460.txt b/BAFG/MSBNK-BAFG-CSL2311092460.txt index f01be65bba7..611555a9800 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092460.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092460.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C1c2ccccc2Nc3ccccc13 CH$IUPAC: InChI=1S/C13H9NO/c15-13-9-5-1-3-7-11(9)14-12-8-4-2-6-10(12)13/h1-8H,(H,14,15) CH$LINK: CAS 578-95-0 CH$LINK: INCHIKEY FZEYVTFCMJSGMP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001908; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Benzoquinolines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092461.txt b/BAFG/MSBNK-BAFG-CSL2311092461.txt index e098701baed..695c0ca1c07 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092461.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092461.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C1c2ccccc2Nc3ccccc13 CH$IUPAC: InChI=1S/C13H9NO/c15-13-9-5-1-3-7-11(9)14-12-8-4-2-6-10(12)13/h1-8H,(H,14,15) CH$LINK: CAS 578-95-0 CH$LINK: INCHIKEY FZEYVTFCMJSGMP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001908; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Benzoquinolines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092462.txt b/BAFG/MSBNK-BAFG-CSL2311092462.txt index dd8a85693b3..41a721dadef 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092462.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092462.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C1c2ccccc2Nc3ccccc13 CH$IUPAC: InChI=1S/C13H9NO/c15-13-9-5-1-3-7-11(9)14-12-8-4-2-6-10(12)13/h1-8H,(H,14,15) CH$LINK: CAS 578-95-0 CH$LINK: INCHIKEY FZEYVTFCMJSGMP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001908; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Benzoquinolines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092463.txt b/BAFG/MSBNK-BAFG-CSL2311092463.txt index 84488c57cc7..90f1895df54 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092463.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092463.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C1c2ccccc2Nc3ccccc13 CH$IUPAC: InChI=1S/C13H9NO/c15-13-9-5-1-3-7-11(9)14-12-8-4-2-6-10(12)13/h1-8H,(H,14,15) CH$LINK: CAS 578-95-0 CH$LINK: INCHIKEY FZEYVTFCMJSGMP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001908; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Benzoquinolines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092464.txt b/BAFG/MSBNK-BAFG-CSL2311092464.txt index 3ea0eb826f0..6ad73362f72 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092464.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092464.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C1c2ccccc2Nc3ccccc13 CH$IUPAC: InChI=1S/C13H9NO/c15-13-9-5-1-3-7-11(9)14-12-8-4-2-6-10(12)13/h1-8H,(H,14,15) CH$LINK: CAS 578-95-0 CH$LINK: INCHIKEY FZEYVTFCMJSGMP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001908; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Benzoquinolines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092465.txt b/BAFG/MSBNK-BAFG-CSL2311092465.txt index 19d0a454b95..b703e87b7f5 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092465.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092465.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C1c2ccccc2Nc3ccccc13 CH$IUPAC: InChI=1S/C13H9NO/c15-13-9-5-1-3-7-11(9)14-12-8-4-2-6-10(12)13/h1-8H,(H,14,15) CH$LINK: CAS 578-95-0 CH$LINK: INCHIKEY FZEYVTFCMJSGMP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001908; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Benzoquinolines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092466.txt b/BAFG/MSBNK-BAFG-CSL2311092466.txt index f8f1b2e2f74..8955b4f2d85 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092466.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092466.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C1c2ccccc2Nc3ccccc13 CH$IUPAC: InChI=1S/C13H9NO/c15-13-9-5-1-3-7-11(9)14-12-8-4-2-6-10(12)13/h1-8H,(H,14,15) CH$LINK: CAS 578-95-0 CH$LINK: INCHIKEY FZEYVTFCMJSGMP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001908; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Benzoquinolines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092467.txt b/BAFG/MSBNK-BAFG-CSL2311092467.txt index c2e41083d76..63846708e6d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092467.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092467.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C1c2ccccc2Nc3ccccc13 CH$IUPAC: InChI=1S/C13H9NO/c15-13-9-5-1-3-7-11(9)14-12-8-4-2-6-10(12)13/h1-8H,(H,14,15) CH$LINK: CAS 578-95-0 CH$LINK: INCHIKEY FZEYVTFCMJSGMP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001908; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Benzoquinolines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092468.txt b/BAFG/MSBNK-BAFG-CSL2311092468.txt index 6a8c90f5cb3..f36164a98d7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092468.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092468.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C1c2ccccc2Nc3ccccc13 CH$IUPAC: InChI=1S/C13H9NO/c15-13-9-5-1-3-7-11(9)14-12-8-4-2-6-10(12)13/h1-8H,(H,14,15) CH$LINK: CAS 578-95-0 CH$LINK: INCHIKEY FZEYVTFCMJSGMP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001908; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Benzoquinolines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092469.txt b/BAFG/MSBNK-BAFG-CSL2311092469.txt index e8736e7351c..fb06752040c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092469.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092469.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C1c2ccccc2Nc3ccccc13 CH$IUPAC: InChI=1S/C13H9NO/c15-13-9-5-1-3-7-11(9)14-12-8-4-2-6-10(12)13/h1-8H,(H,14,15) CH$LINK: CAS 578-95-0 CH$LINK: INCHIKEY FZEYVTFCMJSGMP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001908; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Benzoquinolines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109247.txt b/BAFG/MSBNK-BAFG-CSL231109247.txt index 4d8d3856a80..48bd721dd2e 100644 --- a/BAFG/MSBNK-BAFG-CSL231109247.txt +++ b/BAFG/MSBNK-BAFG-CSL231109247.txt @@ -15,6 +15,7 @@ CH$SMILES: c1ccc(cc1)[P+](c2ccccc2)(c3ccccc3)c4ccccc4 CH$IUPAC: InChI=1S/C24H20P/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24/h1-20H/q+1 CH$LINK: CAS 18198-39-5 CH$LINK: INCHIKEY USFPINLPPFWTJW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092470.txt b/BAFG/MSBNK-BAFG-CSL2311092470.txt index e8634b3189f..dad6a269f1c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092470.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092470.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C1c2ccccc2Nc3ccccc13 CH$IUPAC: InChI=1S/C13H9NO/c15-13-9-5-1-3-7-11(9)14-12-8-4-2-6-10(12)13/h1-8H,(H,14,15) CH$LINK: CAS 578-95-0 CH$LINK: INCHIKEY FZEYVTFCMJSGMP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001908; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Benzoquinolines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092471.txt b/BAFG/MSBNK-BAFG-CSL2311092471.txt index 856a6e179f5..c7468486916 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092471.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092471.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C1c2ccccc2Nc3ccccc13 CH$IUPAC: InChI=1S/C13H9NO/c15-13-9-5-1-3-7-11(9)14-12-8-4-2-6-10(12)13/h1-8H,(H,14,15) CH$LINK: CAS 578-95-0 CH$LINK: INCHIKEY FZEYVTFCMJSGMP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001908; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Benzoquinolines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092472.txt b/BAFG/MSBNK-BAFG-CSL2311092472.txt index e5ed4765603..370d733779c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092472.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092472.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CN(CCN1CCOCC(=O)O)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl CH$IUPAC: InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26) CH$LINK: CAS 83881-51-0 CH$LINK: INCHIKEY ZKLPARSLTMPFCP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092473.txt b/BAFG/MSBNK-BAFG-CSL2311092473.txt index bee82544da5..629ae7d7314 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092473.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092473.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CN(CCN1CCOCC(=O)O)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl CH$IUPAC: InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26) CH$LINK: CAS 83881-51-0 CH$LINK: INCHIKEY ZKLPARSLTMPFCP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092474.txt b/BAFG/MSBNK-BAFG-CSL2311092474.txt index d324112b717..7b28bb31c66 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092474.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092474.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CN(CCN1CCOCC(=O)O)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl CH$IUPAC: InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26) CH$LINK: CAS 83881-51-0 CH$LINK: INCHIKEY ZKLPARSLTMPFCP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092475.txt b/BAFG/MSBNK-BAFG-CSL2311092475.txt index 2feccc26ca8..2ac32cc2452 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092475.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092475.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CN(CCN1CCOCC(=O)O)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl CH$IUPAC: InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26) CH$LINK: CAS 83881-51-0 CH$LINK: INCHIKEY ZKLPARSLTMPFCP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092476.txt b/BAFG/MSBNK-BAFG-CSL2311092476.txt index c859d5de9f9..cb3c882f3d5 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092476.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092476.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CN(CCN1CCOCC(=O)O)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl CH$IUPAC: InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26) CH$LINK: CAS 83881-51-0 CH$LINK: INCHIKEY ZKLPARSLTMPFCP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092477.txt b/BAFG/MSBNK-BAFG-CSL2311092477.txt index 2128507498f..d25a910f96f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092477.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092477.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CN(CCN1CCOCC(=O)O)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl CH$IUPAC: InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26) CH$LINK: CAS 83881-51-0 CH$LINK: INCHIKEY ZKLPARSLTMPFCP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092478.txt b/BAFG/MSBNK-BAFG-CSL2311092478.txt index 670e662c3f8..26731dae787 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092478.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092478.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CN(CCN1CCOCC(=O)O)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl CH$IUPAC: InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26) CH$LINK: CAS 83881-51-0 CH$LINK: INCHIKEY ZKLPARSLTMPFCP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092479.txt b/BAFG/MSBNK-BAFG-CSL2311092479.txt index 72518c6d078..3afda2ae57c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092479.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092479.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CN(CCN1CCOCC(=O)O)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl CH$IUPAC: InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26) CH$LINK: CAS 83881-51-0 CH$LINK: INCHIKEY ZKLPARSLTMPFCP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109248.txt b/BAFG/MSBNK-BAFG-CSL231109248.txt index 841a50c688b..9e3a73a7263 100644 --- a/BAFG/MSBNK-BAFG-CSL231109248.txt +++ b/BAFG/MSBNK-BAFG-CSL231109248.txt @@ -15,6 +15,7 @@ CH$SMILES: c1ccc(cc1)[P+](c2ccccc2)(c3ccccc3)c4ccccc4 CH$IUPAC: InChI=1S/C24H20P/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24/h1-20H/q+1 CH$LINK: CAS 18198-39-5 CH$LINK: INCHIKEY USFPINLPPFWTJW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092480.txt b/BAFG/MSBNK-BAFG-CSL2311092480.txt index a6923df9d4f..d046bc4111b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092480.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092480.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CN(CCN1CCOCC(=O)O)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl CH$IUPAC: InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26) CH$LINK: CAS 83881-51-0 CH$LINK: INCHIKEY ZKLPARSLTMPFCP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092481.txt b/BAFG/MSBNK-BAFG-CSL2311092481.txt index fa833dd2730..5165c502343 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092481.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092481.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CN(CCN1CCOCC(=O)O)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl CH$IUPAC: InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26) CH$LINK: CAS 83881-51-0 CH$LINK: INCHIKEY ZKLPARSLTMPFCP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092482.txt b/BAFG/MSBNK-BAFG-CSL2311092482.txt index 1aaacf0b345..cb99a02eed7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092482.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092482.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CN(CCN1CCOCC(=O)O)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl CH$IUPAC: InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26) CH$LINK: CAS 83881-51-0 CH$LINK: INCHIKEY ZKLPARSLTMPFCP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092483.txt b/BAFG/MSBNK-BAFG-CSL2311092483.txt index bcf41ce4b28..66858e42a53 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092483.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092483.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CN(CCN1CCOCC(=O)O)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl CH$IUPAC: InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26) CH$LINK: CAS 83881-51-0 CH$LINK: INCHIKEY ZKLPARSLTMPFCP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092484.txt b/BAFG/MSBNK-BAFG-CSL2311092484.txt index aca7a29aede..08a58958cd7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092484.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092484.txt @@ -15,6 +15,7 @@ CH$SMILES: COCC(=O)Nc1cc(Sc2ccccc2)ccc1NC(NC(=O)OC)=NC(=O)OC CH$IUPAC: InChI=1S/C20H22N4O6S/c1-28-12-17(25)21-16-11-14(31-13-7-5-4-6-8-13)9-10-15(16)22-18(23-19(26)29-2)24-20(27)30-3/h4-11H,12H2,1-3H3,(H,21,25)(H2,22,23,24,26,27) CH$LINK: CAS 58306-30-2 CH$LINK: INCHIKEY HMCCXLBXIJMERM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004631; Organic compounds; Organosulfur compounds; Thioethers; Aryl thioethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092485.txt b/BAFG/MSBNK-BAFG-CSL2311092485.txt index a9ed3336f2d..ea56174e63f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092485.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092485.txt @@ -15,6 +15,7 @@ CH$SMILES: COCC(=O)Nc1cc(Sc2ccccc2)ccc1NC(NC(=O)OC)=NC(=O)OC CH$IUPAC: InChI=1S/C20H22N4O6S/c1-28-12-17(25)21-16-11-14(31-13-7-5-4-6-8-13)9-10-15(16)22-18(23-19(26)29-2)24-20(27)30-3/h4-11H,12H2,1-3H3,(H,21,25)(H2,22,23,24,26,27) CH$LINK: CAS 58306-30-2 CH$LINK: INCHIKEY HMCCXLBXIJMERM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004631; Organic compounds; Organosulfur compounds; Thioethers; Aryl thioethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092486.txt b/BAFG/MSBNK-BAFG-CSL2311092486.txt index 151b5077c67..4208a98ab64 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092486.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092486.txt @@ -15,6 +15,7 @@ CH$SMILES: COCC(=O)Nc1cc(Sc2ccccc2)ccc1NC(NC(=O)OC)=NC(=O)OC CH$IUPAC: InChI=1S/C20H22N4O6S/c1-28-12-17(25)21-16-11-14(31-13-7-5-4-6-8-13)9-10-15(16)22-18(23-19(26)29-2)24-20(27)30-3/h4-11H,12H2,1-3H3,(H,21,25)(H2,22,23,24,26,27) CH$LINK: CAS 58306-30-2 CH$LINK: INCHIKEY HMCCXLBXIJMERM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004631; Organic compounds; Organosulfur compounds; Thioethers; Aryl thioethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092487.txt b/BAFG/MSBNK-BAFG-CSL2311092487.txt index 0f91c315995..275c691fa31 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092487.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092487.txt @@ -15,6 +15,7 @@ CH$SMILES: COCC(=O)Nc1cc(Sc2ccccc2)ccc1NC(NC(=O)OC)=NC(=O)OC CH$IUPAC: InChI=1S/C20H22N4O6S/c1-28-12-17(25)21-16-11-14(31-13-7-5-4-6-8-13)9-10-15(16)22-18(23-19(26)29-2)24-20(27)30-3/h4-11H,12H2,1-3H3,(H,21,25)(H2,22,23,24,26,27) CH$LINK: CAS 58306-30-2 CH$LINK: INCHIKEY HMCCXLBXIJMERM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004631; Organic compounds; Organosulfur compounds; Thioethers; Aryl thioethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092488.txt b/BAFG/MSBNK-BAFG-CSL2311092488.txt index 97f6ea97c0b..a0c48a22243 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092488.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092488.txt @@ -15,6 +15,7 @@ CH$SMILES: COCC(=O)Nc1cc(Sc2ccccc2)ccc1NC(NC(=O)OC)=NC(=O)OC CH$IUPAC: InChI=1S/C20H22N4O6S/c1-28-12-17(25)21-16-11-14(31-13-7-5-4-6-8-13)9-10-15(16)22-18(23-19(26)29-2)24-20(27)30-3/h4-11H,12H2,1-3H3,(H,21,25)(H2,22,23,24,26,27) CH$LINK: CAS 58306-30-2 CH$LINK: INCHIKEY HMCCXLBXIJMERM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004631; Organic compounds; Organosulfur compounds; Thioethers; Aryl thioethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092489.txt b/BAFG/MSBNK-BAFG-CSL2311092489.txt index 1c9eff4a558..d685bd83879 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092489.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092489.txt @@ -15,6 +15,7 @@ CH$SMILES: COCC(=O)Nc1cc(Sc2ccccc2)ccc1NC(NC(=O)OC)=NC(=O)OC CH$IUPAC: InChI=1S/C20H22N4O6S/c1-28-12-17(25)21-16-11-14(31-13-7-5-4-6-8-13)9-10-15(16)22-18(23-19(26)29-2)24-20(27)30-3/h4-11H,12H2,1-3H3,(H,21,25)(H2,22,23,24,26,27) CH$LINK: CAS 58306-30-2 CH$LINK: INCHIKEY HMCCXLBXIJMERM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004631; Organic compounds; Organosulfur compounds; Thioethers; Aryl thioethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109249.txt b/BAFG/MSBNK-BAFG-CSL231109249.txt index 09e650eed8d..53627699cf9 100644 --- a/BAFG/MSBNK-BAFG-CSL231109249.txt +++ b/BAFG/MSBNK-BAFG-CSL231109249.txt @@ -15,6 +15,7 @@ CH$SMILES: c1ccc(cc1)[P+](c2ccccc2)(c3ccccc3)c4ccccc4 CH$IUPAC: InChI=1S/C24H20P/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24/h1-20H/q+1 CH$LINK: CAS 18198-39-5 CH$LINK: INCHIKEY USFPINLPPFWTJW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092490.txt b/BAFG/MSBNK-BAFG-CSL2311092490.txt index 72c05d37e39..d8b75038f91 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092490.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092490.txt @@ -15,6 +15,7 @@ CH$SMILES: COCC(=O)Nc1cc(Sc2ccccc2)ccc1NC(NC(=O)OC)=NC(=O)OC CH$IUPAC: InChI=1S/C20H22N4O6S/c1-28-12-17(25)21-16-11-14(31-13-7-5-4-6-8-13)9-10-15(16)22-18(23-19(26)29-2)24-20(27)30-3/h4-11H,12H2,1-3H3,(H,21,25)(H2,22,23,24,26,27) CH$LINK: CAS 58306-30-2 CH$LINK: INCHIKEY HMCCXLBXIJMERM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004631; Organic compounds; Organosulfur compounds; Thioethers; Aryl thioethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092491.txt b/BAFG/MSBNK-BAFG-CSL2311092491.txt index 32d65705ded..5205fdc122b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092491.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092491.txt @@ -15,6 +15,7 @@ CH$SMILES: COCC(=O)Nc1cc(Sc2ccccc2)ccc1NC(NC(=O)OC)=NC(=O)OC CH$IUPAC: InChI=1S/C20H22N4O6S/c1-28-12-17(25)21-16-11-14(31-13-7-5-4-6-8-13)9-10-15(16)22-18(23-19(26)29-2)24-20(27)30-3/h4-11H,12H2,1-3H3,(H,21,25)(H2,22,23,24,26,27) CH$LINK: CAS 58306-30-2 CH$LINK: INCHIKEY HMCCXLBXIJMERM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004631; Organic compounds; Organosulfur compounds; Thioethers; Aryl thioethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092492.txt b/BAFG/MSBNK-BAFG-CSL2311092492.txt index 749f1e5f6bc..1e13438625e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092492.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092492.txt @@ -15,6 +15,7 @@ CH$SMILES: COCC(=O)Nc1cc(Sc2ccccc2)ccc1NC(NC(=O)OC)=NC(=O)OC CH$IUPAC: InChI=1S/C20H22N4O6S/c1-28-12-17(25)21-16-11-14(31-13-7-5-4-6-8-13)9-10-15(16)22-18(23-19(26)29-2)24-20(27)30-3/h4-11H,12H2,1-3H3,(H,21,25)(H2,22,23,24,26,27) CH$LINK: CAS 58306-30-2 CH$LINK: INCHIKEY HMCCXLBXIJMERM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004631; Organic compounds; Organosulfur compounds; Thioethers; Aryl thioethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092493.txt b/BAFG/MSBNK-BAFG-CSL2311092493.txt index ebbbdc37436..8125dd23341 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092493.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092493.txt @@ -15,6 +15,7 @@ CH$SMILES: COCC(=O)Nc1cc(Sc2ccccc2)ccc1NC(NC(=O)OC)=NC(=O)OC CH$IUPAC: InChI=1S/C20H22N4O6S/c1-28-12-17(25)21-16-11-14(31-13-7-5-4-6-8-13)9-10-15(16)22-18(23-19(26)29-2)24-20(27)30-3/h4-11H,12H2,1-3H3,(H,21,25)(H2,22,23,24,26,27) CH$LINK: CAS 58306-30-2 CH$LINK: INCHIKEY HMCCXLBXIJMERM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004631; Organic compounds; Organosulfur compounds; Thioethers; Aryl thioethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092494.txt b/BAFG/MSBNK-BAFG-CSL2311092494.txt index 8950a239489..cb117619575 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092494.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092494.txt @@ -15,6 +15,7 @@ CH$SMILES: COCC(=O)Nc1cc(Sc2ccccc2)ccc1NC(NC(=O)OC)=NC(=O)OC CH$IUPAC: InChI=1S/C20H22N4O6S/c1-28-12-17(25)21-16-11-14(31-13-7-5-4-6-8-13)9-10-15(16)22-18(23-19(26)29-2)24-20(27)30-3/h4-11H,12H2,1-3H3,(H,21,25)(H2,22,23,24,26,27) CH$LINK: CAS 58306-30-2 CH$LINK: INCHIKEY HMCCXLBXIJMERM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004631; Organic compounds; Organosulfur compounds; Thioethers; Aryl thioethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092495.txt b/BAFG/MSBNK-BAFG-CSL2311092495.txt index 1c835322354..8427df19b14 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092495.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092495.txt @@ -15,6 +15,7 @@ CH$SMILES: COCC(=O)Nc1cc(Sc2ccccc2)ccc1NC(NC(=O)OC)=NC(=O)OC CH$IUPAC: InChI=1S/C20H22N4O6S/c1-28-12-17(25)21-16-11-14(31-13-7-5-4-6-8-13)9-10-15(16)22-18(23-19(26)29-2)24-20(27)30-3/h4-11H,12H2,1-3H3,(H,21,25)(H2,22,23,24,26,27) CH$LINK: CAS 58306-30-2 CH$LINK: INCHIKEY HMCCXLBXIJMERM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004631; Organic compounds; Organosulfur compounds; Thioethers; Aryl thioethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092496.txt b/BAFG/MSBNK-BAFG-CSL2311092496.txt index 632185f903f..05bd30adb26 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092496.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092496.txt @@ -15,6 +15,7 @@ CH$SMILES: COCC(=O)Nc1cc(Sc2ccccc2)ccc1NC(NC(=O)OC)=NC(=O)OC CH$IUPAC: InChI=1S/C20H22N4O6S/c1-28-12-17(25)21-16-11-14(31-13-7-5-4-6-8-13)9-10-15(16)22-18(23-19(26)29-2)24-20(27)30-3/h4-11H,12H2,1-3H3,(H,21,25)(H2,22,23,24,26,27) CH$LINK: CAS 58306-30-2 CH$LINK: INCHIKEY HMCCXLBXIJMERM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004631; Organic compounds; Organosulfur compounds; Thioethers; Aryl thioethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092497.txt b/BAFG/MSBNK-BAFG-CSL2311092497.txt index f1addf4f2ce..a1988de0ce7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092497.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092497.txt @@ -15,6 +15,7 @@ CH$SMILES: COCC(=O)Nc1cc(Sc2ccccc2)ccc1NC(NC(=O)OC)=NC(=O)OC CH$IUPAC: InChI=1S/C20H22N4O6S/c1-28-12-17(25)21-16-11-14(31-13-7-5-4-6-8-13)9-10-15(16)22-18(23-19(26)29-2)24-20(27)30-3/h4-11H,12H2,1-3H3,(H,21,25)(H2,22,23,24,26,27) CH$LINK: CAS 58306-30-2 CH$LINK: INCHIKEY HMCCXLBXIJMERM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004631; Organic compounds; Organosulfur compounds; Thioethers; Aryl thioethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092498.txt b/BAFG/MSBNK-BAFG-CSL2311092498.txt index e7174c8d3f9..91a35ef3de6 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092498.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092498.txt @@ -15,6 +15,7 @@ CH$SMILES: COCC(=O)Nc1cc(Sc2ccccc2)ccc1NC(NC(=O)OC)=NC(=O)OC CH$IUPAC: InChI=1S/C20H22N4O6S/c1-28-12-17(25)21-16-11-14(31-13-7-5-4-6-8-13)9-10-15(16)22-18(23-19(26)29-2)24-20(27)30-3/h4-11H,12H2,1-3H3,(H,21,25)(H2,22,23,24,26,27) CH$LINK: CAS 58306-30-2 CH$LINK: INCHIKEY HMCCXLBXIJMERM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004631; Organic compounds; Organosulfur compounds; Thioethers; Aryl thioethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092499.txt b/BAFG/MSBNK-BAFG-CSL2311092499.txt index 559141f73c5..697b89f2da2 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092499.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092499.txt @@ -15,6 +15,7 @@ CH$SMILES: COCC(=O)Nc1cc(Sc2ccccc2)ccc1NC(NC(=O)OC)=NC(=O)OC CH$IUPAC: InChI=1S/C20H22N4O6S/c1-28-12-17(25)21-16-11-14(31-13-7-5-4-6-8-13)9-10-15(16)22-18(23-19(26)29-2)24-20(27)30-3/h4-11H,12H2,1-3H3,(H,21,25)(H2,22,23,24,26,27) CH$LINK: CAS 58306-30-2 CH$LINK: INCHIKEY HMCCXLBXIJMERM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004631; Organic compounds; Organosulfur compounds; Thioethers; Aryl thioethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23110925.txt b/BAFG/MSBNK-BAFG-CSL23110925.txt index 65579d9ca76..78e59e9eac0 100644 --- a/BAFG/MSBNK-BAFG-CSL23110925.txt +++ b/BAFG/MSBNK-BAFG-CSL23110925.txt @@ -14,6 +14,7 @@ CH$SMILES: O=C(C[N+](C)(CC1=CC=CC=C1)C)NCCCCCCCCCCCCCCCC CH$IUPAC: InChI=1S/C27H48N2O/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-28-27(30)25-29(2,3)24-26-21-18-17-19-22-26/h17-19,21-22H,4-16,20,23-25H2,1-3H3/p+1 CH$LINK: CAS 194874-48-1 CH$LINK: INCHIKEY JPYMIDLPHIHRNY-UHFFFAOYSA-O +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109250.txt b/BAFG/MSBNK-BAFG-CSL231109250.txt index 6e0097dea39..8be9e061432 100644 --- a/BAFG/MSBNK-BAFG-CSL231109250.txt +++ b/BAFG/MSBNK-BAFG-CSL231109250.txt @@ -15,6 +15,7 @@ CH$SMILES: c1ccc(cc1)[P+](c2ccccc2)(c3ccccc3)c4ccccc4 CH$IUPAC: InChI=1S/C24H20P/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24/h1-20H/q+1 CH$LINK: CAS 18198-39-5 CH$LINK: INCHIKEY USFPINLPPFWTJW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092500.txt b/BAFG/MSBNK-BAFG-CSL2311092500.txt index 40a7b39665a..f7dd7fcdd38 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092500.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092500.txt @@ -15,6 +15,7 @@ CH$SMILES: N[C@@H](Cc1ccc(Oc2ccc(O)cc2)cc1)C(O)=O CH$IUPAC: InChI=1S/C15H15NO4/c16-14(15(18)19)9-10-1-5-12(6-2-10)20-13-7-3-11(17)4-8-13/h1-8,14,17H,9,16H2,(H,18,19)/t14-/m0/s1 CH$LINK: CAS 1596-67-4 CH$LINK: INCHIKEY KKCIOUWDFWQUBT-AWEZNQCLSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092501.txt b/BAFG/MSBNK-BAFG-CSL2311092501.txt index 631fe90ec0e..1a83a2d153f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092501.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092501.txt @@ -15,6 +15,7 @@ CH$SMILES: N[C@@H](Cc1ccc(Oc2ccc(O)cc2)cc1)C(O)=O CH$IUPAC: InChI=1S/C15H15NO4/c16-14(15(18)19)9-10-1-5-12(6-2-10)20-13-7-3-11(17)4-8-13/h1-8,14,17H,9,16H2,(H,18,19)/t14-/m0/s1 CH$LINK: CAS 1596-67-4 CH$LINK: INCHIKEY KKCIOUWDFWQUBT-AWEZNQCLSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092502.txt b/BAFG/MSBNK-BAFG-CSL2311092502.txt index 3288ce83478..6a021808bc6 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092502.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092502.txt @@ -15,6 +15,7 @@ CH$SMILES: N[C@@H](Cc1ccc(Oc2ccc(O)cc2)cc1)C(O)=O CH$IUPAC: InChI=1S/C15H15NO4/c16-14(15(18)19)9-10-1-5-12(6-2-10)20-13-7-3-11(17)4-8-13/h1-8,14,17H,9,16H2,(H,18,19)/t14-/m0/s1 CH$LINK: CAS 1596-67-4 CH$LINK: INCHIKEY KKCIOUWDFWQUBT-AWEZNQCLSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092503.txt b/BAFG/MSBNK-BAFG-CSL2311092503.txt index befc0c0d095..994052a5112 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092503.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092503.txt @@ -15,6 +15,7 @@ CH$SMILES: N[C@@H](Cc1ccc(Oc2ccc(O)cc2)cc1)C(O)=O CH$IUPAC: InChI=1S/C15H15NO4/c16-14(15(18)19)9-10-1-5-12(6-2-10)20-13-7-3-11(17)4-8-13/h1-8,14,17H,9,16H2,(H,18,19)/t14-/m0/s1 CH$LINK: CAS 1596-67-4 CH$LINK: INCHIKEY KKCIOUWDFWQUBT-AWEZNQCLSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092504.txt b/BAFG/MSBNK-BAFG-CSL2311092504.txt index 382a5729c9d..bbeae0f9d71 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092504.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092504.txt @@ -15,6 +15,7 @@ CH$SMILES: N[C@@H](Cc1ccc(Oc2ccc(O)cc2)cc1)C(O)=O CH$IUPAC: InChI=1S/C15H15NO4/c16-14(15(18)19)9-10-1-5-12(6-2-10)20-13-7-3-11(17)4-8-13/h1-8,14,17H,9,16H2,(H,18,19)/t14-/m0/s1 CH$LINK: CAS 1596-67-4 CH$LINK: INCHIKEY KKCIOUWDFWQUBT-AWEZNQCLSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092505.txt b/BAFG/MSBNK-BAFG-CSL2311092505.txt index 0634de2beef..6908378f938 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092505.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092505.txt @@ -15,6 +15,7 @@ CH$SMILES: N[C@@H](Cc1ccc(Oc2ccc(O)cc2)cc1)C(O)=O CH$IUPAC: InChI=1S/C15H15NO4/c16-14(15(18)19)9-10-1-5-12(6-2-10)20-13-7-3-11(17)4-8-13/h1-8,14,17H,9,16H2,(H,18,19)/t14-/m0/s1 CH$LINK: CAS 1596-67-4 CH$LINK: INCHIKEY KKCIOUWDFWQUBT-AWEZNQCLSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092506.txt b/BAFG/MSBNK-BAFG-CSL2311092506.txt index 34e343db92c..72884faf164 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092506.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092506.txt @@ -15,6 +15,7 @@ CH$SMILES: N[C@@H](Cc1ccc(Oc2ccc(O)cc2)cc1)C(O)=O CH$IUPAC: InChI=1S/C15H15NO4/c16-14(15(18)19)9-10-1-5-12(6-2-10)20-13-7-3-11(17)4-8-13/h1-8,14,17H,9,16H2,(H,18,19)/t14-/m0/s1 CH$LINK: CAS 1596-67-4 CH$LINK: INCHIKEY KKCIOUWDFWQUBT-AWEZNQCLSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092507.txt b/BAFG/MSBNK-BAFG-CSL2311092507.txt index 4785e8b418e..a6903520939 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092507.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092507.txt @@ -15,6 +15,7 @@ CH$SMILES: N[C@@H](Cc1ccc(Oc2ccc(O)cc2)cc1)C(O)=O CH$IUPAC: InChI=1S/C15H15NO4/c16-14(15(18)19)9-10-1-5-12(6-2-10)20-13-7-3-11(17)4-8-13/h1-8,14,17H,9,16H2,(H,18,19)/t14-/m0/s1 CH$LINK: CAS 1596-67-4 CH$LINK: INCHIKEY KKCIOUWDFWQUBT-AWEZNQCLSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092508.txt b/BAFG/MSBNK-BAFG-CSL2311092508.txt index 89431f7d307..11de7cd3916 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092508.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092508.txt @@ -15,6 +15,7 @@ CH$SMILES: N[C@@H](Cc1ccc(Oc2ccc(O)cc2)cc1)C(O)=O CH$IUPAC: InChI=1S/C15H15NO4/c16-14(15(18)19)9-10-1-5-12(6-2-10)20-13-7-3-11(17)4-8-13/h1-8,14,17H,9,16H2,(H,18,19)/t14-/m0/s1 CH$LINK: CAS 1596-67-4 CH$LINK: INCHIKEY KKCIOUWDFWQUBT-AWEZNQCLSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092509.txt b/BAFG/MSBNK-BAFG-CSL2311092509.txt index 195f26b92c5..48cbe28c578 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092509.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092509.txt @@ -15,6 +15,7 @@ CH$SMILES: N[C@@H](Cc1ccc(Oc2ccc(O)cc2)cc1)C(O)=O CH$IUPAC: InChI=1S/C15H15NO4/c16-14(15(18)19)9-10-1-5-12(6-2-10)20-13-7-3-11(17)4-8-13/h1-8,14,17H,9,16H2,(H,18,19)/t14-/m0/s1 CH$LINK: CAS 1596-67-4 CH$LINK: INCHIKEY KKCIOUWDFWQUBT-AWEZNQCLSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109251.txt b/BAFG/MSBNK-BAFG-CSL231109251.txt index 33660a9febb..520a7517e4d 100644 --- a/BAFG/MSBNK-BAFG-CSL231109251.txt +++ b/BAFG/MSBNK-BAFG-CSL231109251.txt @@ -15,6 +15,7 @@ CH$SMILES: c1ccc(cc1)[P+](c2ccccc2)(c3ccccc3)c4ccccc4 CH$IUPAC: InChI=1S/C24H20P/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24/h1-20H/q+1 CH$LINK: CAS 18198-39-5 CH$LINK: INCHIKEY USFPINLPPFWTJW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092510.txt b/BAFG/MSBNK-BAFG-CSL2311092510.txt index 6ed4b928795..9131b7e172f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092510.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092510.txt @@ -15,6 +15,7 @@ CH$SMILES: N[C@@H](Cc1ccc(Oc2ccc(O)cc2)cc1)C(O)=O CH$IUPAC: InChI=1S/C15H15NO4/c16-14(15(18)19)9-10-1-5-12(6-2-10)20-13-7-3-11(17)4-8-13/h1-8,14,17H,9,16H2,(H,18,19)/t14-/m0/s1 CH$LINK: CAS 1596-67-4 CH$LINK: INCHIKEY KKCIOUWDFWQUBT-AWEZNQCLSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092511.txt b/BAFG/MSBNK-BAFG-CSL2311092511.txt index 9bf87a5efd8..94bf42834b0 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092511.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092511.txt @@ -15,6 +15,7 @@ CH$SMILES: N[C@@H](Cc1ccc(Oc2ccc(O)cc2)cc1)C(O)=O CH$IUPAC: InChI=1S/C15H15NO4/c16-14(15(18)19)9-10-1-5-12(6-2-10)20-13-7-3-11(17)4-8-13/h1-8,14,17H,9,16H2,(H,18,19)/t14-/m0/s1 CH$LINK: CAS 1596-67-4 CH$LINK: INCHIKEY KKCIOUWDFWQUBT-AWEZNQCLSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092512.txt b/BAFG/MSBNK-BAFG-CSL2311092512.txt index 6f2b7665230..415d49fad6a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092512.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092512.txt @@ -15,6 +15,7 @@ CH$SMILES: N[C@@H](Cc1ccc(Oc2ccc(O)cc2)cc1)C(O)=O CH$IUPAC: InChI=1S/C15H15NO4/c16-14(15(18)19)9-10-1-5-12(6-2-10)20-13-7-3-11(17)4-8-13/h1-8,14,17H,9,16H2,(H,18,19)/t14-/m0/s1 CH$LINK: CAS 1596-67-4 CH$LINK: INCHIKEY KKCIOUWDFWQUBT-AWEZNQCLSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092513.txt b/BAFG/MSBNK-BAFG-CSL2311092513.txt index f9d3be5de30..9711c3fdc74 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092513.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092513.txt @@ -15,6 +15,7 @@ CH$SMILES: N[C@@H](Cc1ccc(Oc2ccc(O)cc2)cc1)C(O)=O CH$IUPAC: InChI=1S/C15H15NO4/c16-14(15(18)19)9-10-1-5-12(6-2-10)20-13-7-3-11(17)4-8-13/h1-8,14,17H,9,16H2,(H,18,19)/t14-/m0/s1 CH$LINK: CAS 1596-67-4 CH$LINK: INCHIKEY KKCIOUWDFWQUBT-AWEZNQCLSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092514.txt b/BAFG/MSBNK-BAFG-CSL2311092514.txt index 612267c57c1..f692ac0e3fc 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092514.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092514.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cnc(c(c1O)C)CSc2[nH]c3ccc(cc3n2)OC CH$IUPAC: InChI=1S/C16H17N3O2S/c1-9-7-17-14(10(2)15(9)20)8-22-16-18-12-5-4-11(21-3)6-13(12)19-16/h4-7H,8H2,1-3H3,(H,17,20)(H,18,19) CH$LINK: CAS 103876-98-8 CH$LINK: INCHIKEY LVUFHVGKGMRSQW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092515.txt b/BAFG/MSBNK-BAFG-CSL2311092515.txt index 6954f5d8f82..1b920f0ffc6 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092515.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092515.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cnc(c(c1O)C)CSc2[nH]c3ccc(cc3n2)OC CH$IUPAC: InChI=1S/C16H17N3O2S/c1-9-7-17-14(10(2)15(9)20)8-22-16-18-12-5-4-11(21-3)6-13(12)19-16/h4-7H,8H2,1-3H3,(H,17,20)(H,18,19) CH$LINK: CAS 103876-98-8 CH$LINK: INCHIKEY LVUFHVGKGMRSQW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092516.txt b/BAFG/MSBNK-BAFG-CSL2311092516.txt index a9404d5088f..be2da81fe16 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092516.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092516.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cnc(c(c1O)C)CSc2[nH]c3ccc(cc3n2)OC CH$IUPAC: InChI=1S/C16H17N3O2S/c1-9-7-17-14(10(2)15(9)20)8-22-16-18-12-5-4-11(21-3)6-13(12)19-16/h4-7H,8H2,1-3H3,(H,17,20)(H,18,19) CH$LINK: CAS 103876-98-8 CH$LINK: INCHIKEY LVUFHVGKGMRSQW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092517.txt b/BAFG/MSBNK-BAFG-CSL2311092517.txt index 24e47b9a6e3..7af7d688e37 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092517.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092517.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cnc(c(c1O)C)CSc2[nH]c3ccc(cc3n2)OC CH$IUPAC: InChI=1S/C16H17N3O2S/c1-9-7-17-14(10(2)15(9)20)8-22-16-18-12-5-4-11(21-3)6-13(12)19-16/h4-7H,8H2,1-3H3,(H,17,20)(H,18,19) CH$LINK: CAS 103876-98-8 CH$LINK: INCHIKEY LVUFHVGKGMRSQW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092518.txt b/BAFG/MSBNK-BAFG-CSL2311092518.txt index 1ebff4c48eb..dd17d657c57 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092518.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092518.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cnc(c(c1O)C)CSc2[nH]c3ccc(cc3n2)OC CH$IUPAC: InChI=1S/C16H17N3O2S/c1-9-7-17-14(10(2)15(9)20)8-22-16-18-12-5-4-11(21-3)6-13(12)19-16/h4-7H,8H2,1-3H3,(H,17,20)(H,18,19) CH$LINK: CAS 103876-98-8 CH$LINK: INCHIKEY LVUFHVGKGMRSQW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092519.txt b/BAFG/MSBNK-BAFG-CSL2311092519.txt index 80aaeb8d7f9..b9272d4e380 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092519.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092519.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cnc(c(c1O)C)CSc2[nH]c3ccc(cc3n2)OC CH$IUPAC: InChI=1S/C16H17N3O2S/c1-9-7-17-14(10(2)15(9)20)8-22-16-18-12-5-4-11(21-3)6-13(12)19-16/h4-7H,8H2,1-3H3,(H,17,20)(H,18,19) CH$LINK: CAS 103876-98-8 CH$LINK: INCHIKEY LVUFHVGKGMRSQW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109252.txt b/BAFG/MSBNK-BAFG-CSL231109252.txt index 51f9945ee0b..459a7cc553f 100644 --- a/BAFG/MSBNK-BAFG-CSL231109252.txt +++ b/BAFG/MSBNK-BAFG-CSL231109252.txt @@ -15,6 +15,7 @@ CH$SMILES: c1ccc(cc1)[P+](c2ccccc2)(c3ccccc3)c4ccccc4 CH$IUPAC: InChI=1S/C24H20P/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24/h1-20H/q+1 CH$LINK: CAS 18198-39-5 CH$LINK: INCHIKEY USFPINLPPFWTJW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092520.txt b/BAFG/MSBNK-BAFG-CSL2311092520.txt index 83022e5747e..2ddc644a15f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092520.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092520.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cnc(c(c1O)C)CSc2[nH]c3ccc(cc3n2)OC CH$IUPAC: InChI=1S/C16H17N3O2S/c1-9-7-17-14(10(2)15(9)20)8-22-16-18-12-5-4-11(21-3)6-13(12)19-16/h4-7H,8H2,1-3H3,(H,17,20)(H,18,19) CH$LINK: CAS 103876-98-8 CH$LINK: INCHIKEY LVUFHVGKGMRSQW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092521.txt b/BAFG/MSBNK-BAFG-CSL2311092521.txt index 18dca393be3..156e52598e3 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092521.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092521.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cnc(c(c1O)C)CSc2[nH]c3ccc(cc3n2)OC CH$IUPAC: InChI=1S/C16H17N3O2S/c1-9-7-17-14(10(2)15(9)20)8-22-16-18-12-5-4-11(21-3)6-13(12)19-16/h4-7H,8H2,1-3H3,(H,17,20)(H,18,19) CH$LINK: CAS 103876-98-8 CH$LINK: INCHIKEY LVUFHVGKGMRSQW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092522.txt b/BAFG/MSBNK-BAFG-CSL2311092522.txt index 8dbe9095a75..67483766d9b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092522.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092522.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cnc(c(c1O)C)CSc2[nH]c3ccc(cc3n2)OC CH$IUPAC: InChI=1S/C16H17N3O2S/c1-9-7-17-14(10(2)15(9)20)8-22-16-18-12-5-4-11(21-3)6-13(12)19-16/h4-7H,8H2,1-3H3,(H,17,20)(H,18,19) CH$LINK: CAS 103876-98-8 CH$LINK: INCHIKEY LVUFHVGKGMRSQW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092523.txt b/BAFG/MSBNK-BAFG-CSL2311092523.txt index 3be4a69bce2..d683aeff1e9 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092523.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092523.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cnc(c(c1O)C)CSc2[nH]c3ccc(cc3n2)OC CH$IUPAC: InChI=1S/C16H17N3O2S/c1-9-7-17-14(10(2)15(9)20)8-22-16-18-12-5-4-11(21-3)6-13(12)19-16/h4-7H,8H2,1-3H3,(H,17,20)(H,18,19) CH$LINK: CAS 103876-98-8 CH$LINK: INCHIKEY LVUFHVGKGMRSQW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092524.txt b/BAFG/MSBNK-BAFG-CSL2311092524.txt index 8b07803eb8b..b414878adc2 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092524.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092524.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cnc(c(c1O)C)CSc2[nH]c3ccc(cc3n2)OC CH$IUPAC: InChI=1S/C16H17N3O2S/c1-9-7-17-14(10(2)15(9)20)8-22-16-18-12-5-4-11(21-3)6-13(12)19-16/h4-7H,8H2,1-3H3,(H,17,20)(H,18,19) CH$LINK: CAS 103876-98-8 CH$LINK: INCHIKEY LVUFHVGKGMRSQW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092525.txt b/BAFG/MSBNK-BAFG-CSL2311092525.txt index f6a074368ca..001a6a46b2b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092525.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092525.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cnc(c(c1O)C)CSc2[nH]c3ccc(cc3n2)OC CH$IUPAC: InChI=1S/C16H17N3O2S/c1-9-7-17-14(10(2)15(9)20)8-22-16-18-12-5-4-11(21-3)6-13(12)19-16/h4-7H,8H2,1-3H3,(H,17,20)(H,18,19) CH$LINK: CAS 103876-98-8 CH$LINK: INCHIKEY LVUFHVGKGMRSQW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092526.txt b/BAFG/MSBNK-BAFG-CSL2311092526.txt index a1c997d6d9b..15ef7ca8b88 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092526.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092526.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cnc(c(c1O)C)CSc2[nH]c3ccc(cc3n2)OC CH$IUPAC: InChI=1S/C16H17N3O2S/c1-9-7-17-14(10(2)15(9)20)8-22-16-18-12-5-4-11(21-3)6-13(12)19-16/h4-7H,8H2,1-3H3,(H,17,20)(H,18,19) CH$LINK: CAS 103876-98-8 CH$LINK: INCHIKEY LVUFHVGKGMRSQW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092527.txt b/BAFG/MSBNK-BAFG-CSL2311092527.txt index 458bab0a97f..19d9733d6bd 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092527.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092527.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cnc(c(c1O)C)CSc2[nH]c3ccc(cc3n2)OC CH$IUPAC: InChI=1S/C16H17N3O2S/c1-9-7-17-14(10(2)15(9)20)8-22-16-18-12-5-4-11(21-3)6-13(12)19-16/h4-7H,8H2,1-3H3,(H,17,20)(H,18,19) CH$LINK: CAS 103876-98-8 CH$LINK: INCHIKEY LVUFHVGKGMRSQW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092528.txt b/BAFG/MSBNK-BAFG-CSL2311092528.txt index 5113e4ac126..5eef042fa5c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092528.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092528.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cnc(c(c1O)C)CSc2[nH]c3ccc(cc3n2)OC CH$IUPAC: InChI=1S/C16H17N3O2S/c1-9-7-17-14(10(2)15(9)20)8-22-16-18-12-5-4-11(21-3)6-13(12)19-16/h4-7H,8H2,1-3H3,(H,17,20)(H,18,19) CH$LINK: CAS 103876-98-8 CH$LINK: INCHIKEY LVUFHVGKGMRSQW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092529.txt b/BAFG/MSBNK-BAFG-CSL2311092529.txt index 467e7852ba2..7037b99e2f1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092529.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092529.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cnc(c(c1O)C)CSc2[nH]c3ccc(cc3n2)OC CH$IUPAC: InChI=1S/C16H17N3O2S/c1-9-7-17-14(10(2)15(9)20)8-22-16-18-12-5-4-11(21-3)6-13(12)19-16/h4-7H,8H2,1-3H3,(H,17,20)(H,18,19) CH$LINK: CAS 103876-98-8 CH$LINK: INCHIKEY LVUFHVGKGMRSQW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109253.txt b/BAFG/MSBNK-BAFG-CSL231109253.txt index 713ebac9cb7..ccc85778d54 100644 --- a/BAFG/MSBNK-BAFG-CSL231109253.txt +++ b/BAFG/MSBNK-BAFG-CSL231109253.txt @@ -15,6 +15,7 @@ CH$SMILES: c1ccc(cc1)[P+](c2ccccc2)(c3ccccc3)c4ccccc4 CH$IUPAC: InChI=1S/C24H20P/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24/h1-20H/q+1 CH$LINK: CAS 18198-39-5 CH$LINK: INCHIKEY USFPINLPPFWTJW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092530.txt b/BAFG/MSBNK-BAFG-CSL2311092530.txt index 2fab21472b9..a443f55b939 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092530.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092530.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CN([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)C(=O)NC1=O CH$IUPAC: InChI=1S/C10H13N5O4/c1-5-3-15(10(18)12-9(5)17)8-2-6(13-14-11)7(4-16)19-8/h3,6-8,16H,2,4H2,1H3,(H,12,17,18)/t6-,7+,8+/m0/s1 CH$LINK: CAS 30516-87-1 CH$LINK: INCHIKEY HBOMLICNUCNMMY-XLPZGREQSA-N +CH$LINK: ChemOnt CHEMONTID:0002182; Organic compounds; Nucleosides, nucleotides, and analogues; Pyrimidine nucleosides; Pyrimidine 2',3'-dideoxyribonucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092531.txt b/BAFG/MSBNK-BAFG-CSL2311092531.txt index ccb75344b4b..da16e797768 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092531.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092531.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CN([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)C(=O)NC1=O CH$IUPAC: InChI=1S/C10H13N5O4/c1-5-3-15(10(18)12-9(5)17)8-2-6(13-14-11)7(4-16)19-8/h3,6-8,16H,2,4H2,1H3,(H,12,17,18)/t6-,7+,8+/m0/s1 CH$LINK: CAS 30516-87-1 CH$LINK: INCHIKEY HBOMLICNUCNMMY-XLPZGREQSA-N +CH$LINK: ChemOnt CHEMONTID:0002182; Organic compounds; Nucleosides, nucleotides, and analogues; Pyrimidine nucleosides; Pyrimidine 2',3'-dideoxyribonucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092532.txt b/BAFG/MSBNK-BAFG-CSL2311092532.txt index 658a70b6b5e..363ebd1a2e6 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092532.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092532.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CN([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)C(=O)NC1=O CH$IUPAC: InChI=1S/C10H13N5O4/c1-5-3-15(10(18)12-9(5)17)8-2-6(13-14-11)7(4-16)19-8/h3,6-8,16H,2,4H2,1H3,(H,12,17,18)/t6-,7+,8+/m0/s1 CH$LINK: CAS 30516-87-1 CH$LINK: INCHIKEY HBOMLICNUCNMMY-XLPZGREQSA-N +CH$LINK: ChemOnt CHEMONTID:0002182; Organic compounds; Nucleosides, nucleotides, and analogues; Pyrimidine nucleosides; Pyrimidine 2',3'-dideoxyribonucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092533.txt b/BAFG/MSBNK-BAFG-CSL2311092533.txt index f508dc930cc..4fc37c0656a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092533.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092533.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CN([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)C(=O)NC1=O CH$IUPAC: InChI=1S/C10H13N5O4/c1-5-3-15(10(18)12-9(5)17)8-2-6(13-14-11)7(4-16)19-8/h3,6-8,16H,2,4H2,1H3,(H,12,17,18)/t6-,7+,8+/m0/s1 CH$LINK: CAS 30516-87-1 CH$LINK: INCHIKEY HBOMLICNUCNMMY-XLPZGREQSA-N +CH$LINK: ChemOnt CHEMONTID:0002182; Organic compounds; Nucleosides, nucleotides, and analogues; Pyrimidine nucleosides; Pyrimidine 2',3'-dideoxyribonucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092534.txt b/BAFG/MSBNK-BAFG-CSL2311092534.txt index a13c4e2e7d5..e101b95e48b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092534.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092534.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CN([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)C(=O)NC1=O CH$IUPAC: InChI=1S/C10H13N5O4/c1-5-3-15(10(18)12-9(5)17)8-2-6(13-14-11)7(4-16)19-8/h3,6-8,16H,2,4H2,1H3,(H,12,17,18)/t6-,7+,8+/m0/s1 CH$LINK: CAS 30516-87-1 CH$LINK: INCHIKEY HBOMLICNUCNMMY-XLPZGREQSA-N +CH$LINK: ChemOnt CHEMONTID:0002182; Organic compounds; Nucleosides, nucleotides, and analogues; Pyrimidine nucleosides; Pyrimidine 2',3'-dideoxyribonucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092535.txt b/BAFG/MSBNK-BAFG-CSL2311092535.txt index e81329b776c..92846e65486 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092535.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092535.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CN([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)C(=O)NC1=O CH$IUPAC: InChI=1S/C10H13N5O4/c1-5-3-15(10(18)12-9(5)17)8-2-6(13-14-11)7(4-16)19-8/h3,6-8,16H,2,4H2,1H3,(H,12,17,18)/t6-,7+,8+/m0/s1 CH$LINK: CAS 30516-87-1 CH$LINK: INCHIKEY HBOMLICNUCNMMY-XLPZGREQSA-N +CH$LINK: ChemOnt CHEMONTID:0002182; Organic compounds; Nucleosides, nucleotides, and analogues; Pyrimidine nucleosides; Pyrimidine 2',3'-dideoxyribonucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092536.txt b/BAFG/MSBNK-BAFG-CSL2311092536.txt index b6ab64cc5aa..b6bd89d0b76 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092536.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092536.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CN([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)C(=O)NC1=O CH$IUPAC: InChI=1S/C10H13N5O4/c1-5-3-15(10(18)12-9(5)17)8-2-6(13-14-11)7(4-16)19-8/h3,6-8,16H,2,4H2,1H3,(H,12,17,18)/t6-,7+,8+/m0/s1 CH$LINK: CAS 30516-87-1 CH$LINK: INCHIKEY HBOMLICNUCNMMY-XLPZGREQSA-N +CH$LINK: ChemOnt CHEMONTID:0002182; Organic compounds; Nucleosides, nucleotides, and analogues; Pyrimidine nucleosides; Pyrimidine 2',3'-dideoxyribonucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092537.txt b/BAFG/MSBNK-BAFG-CSL2311092537.txt index 0ad0fac1b9b..4c6773a8c0f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092537.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092537.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CN([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)C(=O)NC1=O CH$IUPAC: InChI=1S/C10H13N5O4/c1-5-3-15(10(18)12-9(5)17)8-2-6(13-14-11)7(4-16)19-8/h3,6-8,16H,2,4H2,1H3,(H,12,17,18)/t6-,7+,8+/m0/s1 CH$LINK: CAS 30516-87-1 CH$LINK: INCHIKEY HBOMLICNUCNMMY-XLPZGREQSA-N +CH$LINK: ChemOnt CHEMONTID:0002182; Organic compounds; Nucleosides, nucleotides, and analogues; Pyrimidine nucleosides; Pyrimidine 2',3'-dideoxyribonucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092538.txt b/BAFG/MSBNK-BAFG-CSL2311092538.txt index c795d612d72..07ad006e4ef 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092538.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092538.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CN([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)C(=O)NC1=O CH$IUPAC: InChI=1S/C10H13N5O4/c1-5-3-15(10(18)12-9(5)17)8-2-6(13-14-11)7(4-16)19-8/h3,6-8,16H,2,4H2,1H3,(H,12,17,18)/t6-,7+,8+/m0/s1 CH$LINK: CAS 30516-87-1 CH$LINK: INCHIKEY HBOMLICNUCNMMY-XLPZGREQSA-N +CH$LINK: ChemOnt CHEMONTID:0002182; Organic compounds; Nucleosides, nucleotides, and analogues; Pyrimidine nucleosides; Pyrimidine 2',3'-dideoxyribonucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092539.txt b/BAFG/MSBNK-BAFG-CSL2311092539.txt index 121ff9c4320..8155c7db9df 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092539.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092539.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CN([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)C(=O)NC1=O CH$IUPAC: InChI=1S/C10H13N5O4/c1-5-3-15(10(18)12-9(5)17)8-2-6(13-14-11)7(4-16)19-8/h3,6-8,16H,2,4H2,1H3,(H,12,17,18)/t6-,7+,8+/m0/s1 CH$LINK: CAS 30516-87-1 CH$LINK: INCHIKEY HBOMLICNUCNMMY-XLPZGREQSA-N +CH$LINK: ChemOnt CHEMONTID:0002182; Organic compounds; Nucleosides, nucleotides, and analogues; Pyrimidine nucleosides; Pyrimidine 2',3'-dideoxyribonucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109254.txt b/BAFG/MSBNK-BAFG-CSL231109254.txt index 9ba52c7b9b3..62229f2bfc5 100644 --- a/BAFG/MSBNK-BAFG-CSL231109254.txt +++ b/BAFG/MSBNK-BAFG-CSL231109254.txt @@ -15,6 +15,7 @@ CH$SMILES: c1ccc(cc1)[P+](c2ccccc2)(c3ccccc3)c4ccccc4 CH$IUPAC: InChI=1S/C24H20P/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24/h1-20H/q+1 CH$LINK: CAS 18198-39-5 CH$LINK: INCHIKEY USFPINLPPFWTJW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092540.txt b/BAFG/MSBNK-BAFG-CSL2311092540.txt index b40aabb0c93..da4e1b86c42 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092540.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092540.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CN([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)C(=O)NC1=O CH$IUPAC: InChI=1S/C10H13N5O4/c1-5-3-15(10(18)12-9(5)17)8-2-6(13-14-11)7(4-16)19-8/h3,6-8,16H,2,4H2,1H3,(H,12,17,18)/t6-,7+,8+/m0/s1 CH$LINK: CAS 30516-87-1 CH$LINK: INCHIKEY HBOMLICNUCNMMY-XLPZGREQSA-N +CH$LINK: ChemOnt CHEMONTID:0002182; Organic compounds; Nucleosides, nucleotides, and analogues; Pyrimidine nucleosides; Pyrimidine 2',3'-dideoxyribonucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092541.txt b/BAFG/MSBNK-BAFG-CSL2311092541.txt index 8f9ae9065db..7c3154cebd4 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092541.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092541.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CN([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)C(=O)NC1=O CH$IUPAC: InChI=1S/C10H13N5O4/c1-5-3-15(10(18)12-9(5)17)8-2-6(13-14-11)7(4-16)19-8/h3,6-8,16H,2,4H2,1H3,(H,12,17,18)/t6-,7+,8+/m0/s1 CH$LINK: CAS 30516-87-1 CH$LINK: INCHIKEY HBOMLICNUCNMMY-XLPZGREQSA-N +CH$LINK: ChemOnt CHEMONTID:0002182; Organic compounds; Nucleosides, nucleotides, and analogues; Pyrimidine nucleosides; Pyrimidine 2',3'-dideoxyribonucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092542.txt b/BAFG/MSBNK-BAFG-CSL2311092542.txt index 3a0a3cfc32b..cf406c46e60 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092542.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092542.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CN([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)C(=O)NC1=O CH$IUPAC: InChI=1S/C10H13N5O4/c1-5-3-15(10(18)12-9(5)17)8-2-6(13-14-11)7(4-16)19-8/h3,6-8,16H,2,4H2,1H3,(H,12,17,18)/t6-,7+,8+/m0/s1 CH$LINK: CAS 30516-87-1 CH$LINK: INCHIKEY HBOMLICNUCNMMY-XLPZGREQSA-N +CH$LINK: ChemOnt CHEMONTID:0002182; Organic compounds; Nucleosides, nucleotides, and analogues; Pyrimidine nucleosides; Pyrimidine 2',3'-dideoxyribonucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092543.txt b/BAFG/MSBNK-BAFG-CSL2311092543.txt index 3d83c1b9d04..c4055f93b94 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092543.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092543.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CN([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)C(=O)NC1=O CH$IUPAC: InChI=1S/C10H13N5O4/c1-5-3-15(10(18)12-9(5)17)8-2-6(13-14-11)7(4-16)19-8/h3,6-8,16H,2,4H2,1H3,(H,12,17,18)/t6-,7+,8+/m0/s1 CH$LINK: CAS 30516-87-1 CH$LINK: INCHIKEY HBOMLICNUCNMMY-XLPZGREQSA-N +CH$LINK: ChemOnt CHEMONTID:0002182; Organic compounds; Nucleosides, nucleotides, and analogues; Pyrimidine nucleosides; Pyrimidine 2',3'-dideoxyribonucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092544.txt b/BAFG/MSBNK-BAFG-CSL2311092544.txt index c0b0c746f7b..9c989ce937a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092544.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092544.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CN([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)C(=O)NC1=O CH$IUPAC: InChI=1S/C10H13N5O4/c1-5-3-15(10(18)12-9(5)17)8-2-6(13-14-11)7(4-16)19-8/h3,6-8,16H,2,4H2,1H3,(H,12,17,18)/t6-,7+,8+/m0/s1 CH$LINK: CAS 30516-87-1 CH$LINK: INCHIKEY HBOMLICNUCNMMY-XLPZGREQSA-N +CH$LINK: ChemOnt CHEMONTID:0002182; Organic compounds; Nucleosides, nucleotides, and analogues; Pyrimidine nucleosides; Pyrimidine 2',3'-dideoxyribonucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092545.txt b/BAFG/MSBNK-BAFG-CSL2311092545.txt index 602160b91f7..e6a445dac6d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092545.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092545.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CN([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)C(=O)NC1=O CH$IUPAC: InChI=1S/C10H13N5O4/c1-5-3-15(10(18)12-9(5)17)8-2-6(13-14-11)7(4-16)19-8/h3,6-8,16H,2,4H2,1H3,(H,12,17,18)/t6-,7+,8+/m0/s1 CH$LINK: CAS 30516-87-1 CH$LINK: INCHIKEY HBOMLICNUCNMMY-XLPZGREQSA-N +CH$LINK: ChemOnt CHEMONTID:0002182; Organic compounds; Nucleosides, nucleotides, and analogues; Pyrimidine nucleosides; Pyrimidine 2',3'-dideoxyribonucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092546.txt b/BAFG/MSBNK-BAFG-CSL2311092546.txt index 0efc73961cf..914c95bf209 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092546.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092546.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O CH$IUPAC: InChI=1S/C6H4N2O5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H CH$LINK: CAS 51-28-5 CH$LINK: INCHIKEY UFBJCMHMOXMLKC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000141; Organic compounds; Benzenoids; Phenols; Nitrophenols AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092547.txt b/BAFG/MSBNK-BAFG-CSL2311092547.txt index e9067025579..37ba7aeade6 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092547.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092547.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O CH$IUPAC: InChI=1S/C6H4N2O5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H CH$LINK: CAS 51-28-5 CH$LINK: INCHIKEY UFBJCMHMOXMLKC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000141; Organic compounds; Benzenoids; Phenols; Nitrophenols AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092548.txt b/BAFG/MSBNK-BAFG-CSL2311092548.txt index cda2fda06a1..730e9742c74 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092548.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092548.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O CH$IUPAC: InChI=1S/C6H4N2O5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H CH$LINK: CAS 51-28-5 CH$LINK: INCHIKEY UFBJCMHMOXMLKC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000141; Organic compounds; Benzenoids; Phenols; Nitrophenols AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092549.txt b/BAFG/MSBNK-BAFG-CSL2311092549.txt index 452fb09b1b3..b0187a615c1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092549.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092549.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O CH$IUPAC: InChI=1S/C6H4N2O5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H CH$LINK: CAS 51-28-5 CH$LINK: INCHIKEY UFBJCMHMOXMLKC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000141; Organic compounds; Benzenoids; Phenols; Nitrophenols AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109255.txt b/BAFG/MSBNK-BAFG-CSL231109255.txt index 3d4bfb628e2..229e6c4efd0 100644 --- a/BAFG/MSBNK-BAFG-CSL231109255.txt +++ b/BAFG/MSBNK-BAFG-CSL231109255.txt @@ -15,6 +15,7 @@ CH$SMILES: c1ccc(cc1)[P+](c2ccccc2)(c3ccccc3)c4ccccc4 CH$IUPAC: InChI=1S/C24H20P/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24/h1-20H/q+1 CH$LINK: CAS 18198-39-5 CH$LINK: INCHIKEY USFPINLPPFWTJW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092550.txt b/BAFG/MSBNK-BAFG-CSL2311092550.txt index 04b7f1f70c9..9565eadb5c8 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092550.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092550.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O CH$IUPAC: InChI=1S/C6H4N2O5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H CH$LINK: CAS 51-28-5 CH$LINK: INCHIKEY UFBJCMHMOXMLKC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000141; Organic compounds; Benzenoids; Phenols; Nitrophenols AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092551.txt b/BAFG/MSBNK-BAFG-CSL2311092551.txt index 043e394dba7..638d3895b9c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092551.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092551.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O CH$IUPAC: InChI=1S/C6H4N2O5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H CH$LINK: CAS 51-28-5 CH$LINK: INCHIKEY UFBJCMHMOXMLKC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000141; Organic compounds; Benzenoids; Phenols; Nitrophenols AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092552.txt b/BAFG/MSBNK-BAFG-CSL2311092552.txt index 4013229ecec..efb9d48c938 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092552.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092552.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O CH$IUPAC: InChI=1S/C6H4N2O5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H CH$LINK: CAS 51-28-5 CH$LINK: INCHIKEY UFBJCMHMOXMLKC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000141; Organic compounds; Benzenoids; Phenols; Nitrophenols AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092553.txt b/BAFG/MSBNK-BAFG-CSL2311092553.txt index 2f18f6192b5..313f9d9ea0b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092553.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092553.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O CH$IUPAC: InChI=1S/C6H4N2O5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H CH$LINK: CAS 51-28-5 CH$LINK: INCHIKEY UFBJCMHMOXMLKC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000141; Organic compounds; Benzenoids; Phenols; Nitrophenols AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092554.txt b/BAFG/MSBNK-BAFG-CSL2311092554.txt index 72194d4064b..cbd702bffda 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092554.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092554.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O CH$IUPAC: InChI=1S/C6H4N2O5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H CH$LINK: CAS 51-28-5 CH$LINK: INCHIKEY UFBJCMHMOXMLKC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000141; Organic compounds; Benzenoids; Phenols; Nitrophenols AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092555.txt b/BAFG/MSBNK-BAFG-CSL2311092555.txt index f831dfde8d4..94b3f0ccf4f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092555.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092555.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O CH$IUPAC: InChI=1S/C6H4N2O5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H CH$LINK: CAS 51-28-5 CH$LINK: INCHIKEY UFBJCMHMOXMLKC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000141; Organic compounds; Benzenoids; Phenols; Nitrophenols AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092556.txt b/BAFG/MSBNK-BAFG-CSL2311092556.txt index 3ed8589cb9d..dcf60f7d384 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092556.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092556.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O CH$IUPAC: InChI=1S/C6H4N2O5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H CH$LINK: CAS 51-28-5 CH$LINK: INCHIKEY UFBJCMHMOXMLKC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000141; Organic compounds; Benzenoids; Phenols; Nitrophenols AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092557.txt b/BAFG/MSBNK-BAFG-CSL2311092557.txt index 7b6381a9277..e5fafbdb515 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092557.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092557.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O CH$IUPAC: InChI=1S/C6H4N2O5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H CH$LINK: CAS 51-28-5 CH$LINK: INCHIKEY UFBJCMHMOXMLKC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000141; Organic compounds; Benzenoids; Phenols; Nitrophenols AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092558.txt b/BAFG/MSBNK-BAFG-CSL2311092558.txt index 568c587e45a..ed08c296016 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092558.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092558.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O CH$IUPAC: InChI=1S/C6H4N2O5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H CH$LINK: CAS 51-28-5 CH$LINK: INCHIKEY UFBJCMHMOXMLKC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000141; Organic compounds; Benzenoids; Phenols; Nitrophenols AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092559.txt b/BAFG/MSBNK-BAFG-CSL2311092559.txt index 61eba4900b8..64a8da6169c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092559.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092559.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O CH$IUPAC: InChI=1S/C6H4N2O5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H CH$LINK: CAS 51-28-5 CH$LINK: INCHIKEY UFBJCMHMOXMLKC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000141; Organic compounds; Benzenoids; Phenols; Nitrophenols AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109256.txt b/BAFG/MSBNK-BAFG-CSL231109256.txt index 48f735d2ec5..da25df3d3f3 100644 --- a/BAFG/MSBNK-BAFG-CSL231109256.txt +++ b/BAFG/MSBNK-BAFG-CSL231109256.txt @@ -15,6 +15,7 @@ CH$SMILES: c1ccc(cc1)[P+](c2ccccc2)(c3ccccc3)c4ccccc4 CH$IUPAC: InChI=1S/C24H20P/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24/h1-20H/q+1 CH$LINK: CAS 18198-39-5 CH$LINK: INCHIKEY USFPINLPPFWTJW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092560.txt b/BAFG/MSBNK-BAFG-CSL2311092560.txt index a6567859ad3..b558e0ee5d1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092560.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092560.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O CH$IUPAC: InChI=1S/C6H4N2O5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H CH$LINK: CAS 51-28-5 CH$LINK: INCHIKEY UFBJCMHMOXMLKC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000141; Organic compounds; Benzenoids; Phenols; Nitrophenols AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092561.txt b/BAFG/MSBNK-BAFG-CSL2311092561.txt index 02396e9c151..57f297e0906 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092561.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092561.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O CH$IUPAC: InChI=1S/C6H4N2O5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H CH$LINK: CAS 51-28-5 CH$LINK: INCHIKEY UFBJCMHMOXMLKC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000141; Organic compounds; Benzenoids; Phenols; Nitrophenols AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092562.txt b/BAFG/MSBNK-BAFG-CSL2311092562.txt index 097cc0124d5..b98c65083e6 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092562.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092562.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCc1nc(Cl)c(n1Cc2ccc(cc2)c3ccccc3c4n[nH]nn4)C(O)=O CH$IUPAC: InChI=1S/C22H21ClN6O2/c1-2-3-8-18-24-20(23)19(22(30)31)29(18)13-14-9-11-15(12-10-14)16-6-4-5-7-17(16)21-25-27-28-26-21/h4-7,9-12H,2-3,8,13H2,1H3,(H,30,31)(H,25,26,27,28) CH$LINK: CAS 124750-92-1 CH$LINK: INCHIKEY ZEUXAIYYDDCIRX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092563.txt b/BAFG/MSBNK-BAFG-CSL2311092563.txt index 070dfacca8a..5381ed9a6ed 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092563.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092563.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCc1nc(Cl)c(n1Cc2ccc(cc2)c3ccccc3c4n[nH]nn4)C(O)=O CH$IUPAC: InChI=1S/C22H21ClN6O2/c1-2-3-8-18-24-20(23)19(22(30)31)29(18)13-14-9-11-15(12-10-14)16-6-4-5-7-17(16)21-25-27-28-26-21/h4-7,9-12H,2-3,8,13H2,1H3,(H,30,31)(H,25,26,27,28) CH$LINK: CAS 124750-92-1 CH$LINK: INCHIKEY ZEUXAIYYDDCIRX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092564.txt b/BAFG/MSBNK-BAFG-CSL2311092564.txt index f54fcb76e1c..a39e7172140 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092564.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092564.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCc1nc(Cl)c(n1Cc2ccc(cc2)c3ccccc3c4n[nH]nn4)C(O)=O CH$IUPAC: InChI=1S/C22H21ClN6O2/c1-2-3-8-18-24-20(23)19(22(30)31)29(18)13-14-9-11-15(12-10-14)16-6-4-5-7-17(16)21-25-27-28-26-21/h4-7,9-12H,2-3,8,13H2,1H3,(H,30,31)(H,25,26,27,28) CH$LINK: CAS 124750-92-1 CH$LINK: INCHIKEY ZEUXAIYYDDCIRX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092565.txt b/BAFG/MSBNK-BAFG-CSL2311092565.txt index 05e9e4572b7..07ff1221565 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092565.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092565.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCc1nc(Cl)c(n1Cc2ccc(cc2)c3ccccc3c4n[nH]nn4)C(O)=O CH$IUPAC: InChI=1S/C22H21ClN6O2/c1-2-3-8-18-24-20(23)19(22(30)31)29(18)13-14-9-11-15(12-10-14)16-6-4-5-7-17(16)21-25-27-28-26-21/h4-7,9-12H,2-3,8,13H2,1H3,(H,30,31)(H,25,26,27,28) CH$LINK: CAS 124750-92-1 CH$LINK: INCHIKEY ZEUXAIYYDDCIRX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092566.txt b/BAFG/MSBNK-BAFG-CSL2311092566.txt index 36ad6911816..f64796873e9 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092566.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092566.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCc1nc(Cl)c(n1Cc2ccc(cc2)c3ccccc3c4n[nH]nn4)C(O)=O CH$IUPAC: InChI=1S/C22H21ClN6O2/c1-2-3-8-18-24-20(23)19(22(30)31)29(18)13-14-9-11-15(12-10-14)16-6-4-5-7-17(16)21-25-27-28-26-21/h4-7,9-12H,2-3,8,13H2,1H3,(H,30,31)(H,25,26,27,28) CH$LINK: CAS 124750-92-1 CH$LINK: INCHIKEY ZEUXAIYYDDCIRX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092567.txt b/BAFG/MSBNK-BAFG-CSL2311092567.txt index 24756569833..1a974a93df1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092567.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092567.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCc1nc(Cl)c(n1Cc2ccc(cc2)c3ccccc3c4n[nH]nn4)C(O)=O CH$IUPAC: InChI=1S/C22H21ClN6O2/c1-2-3-8-18-24-20(23)19(22(30)31)29(18)13-14-9-11-15(12-10-14)16-6-4-5-7-17(16)21-25-27-28-26-21/h4-7,9-12H,2-3,8,13H2,1H3,(H,30,31)(H,25,26,27,28) CH$LINK: CAS 124750-92-1 CH$LINK: INCHIKEY ZEUXAIYYDDCIRX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092568.txt b/BAFG/MSBNK-BAFG-CSL2311092568.txt index 4a344fb90d7..935cf686a96 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092568.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092568.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCc1nc(Cl)c(n1Cc2ccc(cc2)c3ccccc3c4n[nH]nn4)C(O)=O CH$IUPAC: InChI=1S/C22H21ClN6O2/c1-2-3-8-18-24-20(23)19(22(30)31)29(18)13-14-9-11-15(12-10-14)16-6-4-5-7-17(16)21-25-27-28-26-21/h4-7,9-12H,2-3,8,13H2,1H3,(H,30,31)(H,25,26,27,28) CH$LINK: CAS 124750-92-1 CH$LINK: INCHIKEY ZEUXAIYYDDCIRX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092569.txt b/BAFG/MSBNK-BAFG-CSL2311092569.txt index 85a483230f3..7f71bdfc847 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092569.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092569.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCc1nc(Cl)c(n1Cc2ccc(cc2)c3ccccc3c4n[nH]nn4)C(O)=O CH$IUPAC: InChI=1S/C22H21ClN6O2/c1-2-3-8-18-24-20(23)19(22(30)31)29(18)13-14-9-11-15(12-10-14)16-6-4-5-7-17(16)21-25-27-28-26-21/h4-7,9-12H,2-3,8,13H2,1H3,(H,30,31)(H,25,26,27,28) CH$LINK: CAS 124750-92-1 CH$LINK: INCHIKEY ZEUXAIYYDDCIRX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109257.txt b/BAFG/MSBNK-BAFG-CSL231109257.txt index 9aa55554070..683bf3dc197 100644 --- a/BAFG/MSBNK-BAFG-CSL231109257.txt +++ b/BAFG/MSBNK-BAFG-CSL231109257.txt @@ -15,6 +15,7 @@ CH$SMILES: c1ccc(cc1)[P+](c2ccccc2)(c3ccccc3)c4ccccc4 CH$IUPAC: InChI=1S/C24H20P/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24/h1-20H/q+1 CH$LINK: CAS 18198-39-5 CH$LINK: INCHIKEY USFPINLPPFWTJW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092570.txt b/BAFG/MSBNK-BAFG-CSL2311092570.txt index e4a034e548e..b6cc6dabe9f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092570.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092570.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCc1nc(Cl)c(n1Cc2ccc(cc2)c3ccccc3c4n[nH]nn4)C(O)=O CH$IUPAC: InChI=1S/C22H21ClN6O2/c1-2-3-8-18-24-20(23)19(22(30)31)29(18)13-14-9-11-15(12-10-14)16-6-4-5-7-17(16)21-25-27-28-26-21/h4-7,9-12H,2-3,8,13H2,1H3,(H,30,31)(H,25,26,27,28) CH$LINK: CAS 124750-92-1 CH$LINK: INCHIKEY ZEUXAIYYDDCIRX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092571.txt b/BAFG/MSBNK-BAFG-CSL2311092571.txt index acda98e8918..aeb80bfeb0b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092571.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092571.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCc1nc(Cl)c(n1Cc2ccc(cc2)c3ccccc3c4n[nH]nn4)C(O)=O CH$IUPAC: InChI=1S/C22H21ClN6O2/c1-2-3-8-18-24-20(23)19(22(30)31)29(18)13-14-9-11-15(12-10-14)16-6-4-5-7-17(16)21-25-27-28-26-21/h4-7,9-12H,2-3,8,13H2,1H3,(H,30,31)(H,25,26,27,28) CH$LINK: CAS 124750-92-1 CH$LINK: INCHIKEY ZEUXAIYYDDCIRX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092572.txt b/BAFG/MSBNK-BAFG-CSL2311092572.txt index 83d63a49551..24eef8b8085 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092572.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092572.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCc1nc(Cl)c(n1Cc2ccc(cc2)c3ccccc3c4n[nH]nn4)C(O)=O CH$IUPAC: InChI=1S/C22H21ClN6O2/c1-2-3-8-18-24-20(23)19(22(30)31)29(18)13-14-9-11-15(12-10-14)16-6-4-5-7-17(16)21-25-27-28-26-21/h4-7,9-12H,2-3,8,13H2,1H3,(H,30,31)(H,25,26,27,28) CH$LINK: CAS 124750-92-1 CH$LINK: INCHIKEY ZEUXAIYYDDCIRX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092573.txt b/BAFG/MSBNK-BAFG-CSL2311092573.txt index 9d9878545f7..8e2da6cee33 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092573.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092573.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCc1nc(Cl)c(n1Cc2ccc(cc2)c3ccccc3c4n[nH]nn4)C(O)=O CH$IUPAC: InChI=1S/C22H21ClN6O2/c1-2-3-8-18-24-20(23)19(22(30)31)29(18)13-14-9-11-15(12-10-14)16-6-4-5-7-17(16)21-25-27-28-26-21/h4-7,9-12H,2-3,8,13H2,1H3,(H,30,31)(H,25,26,27,28) CH$LINK: CAS 124750-92-1 CH$LINK: INCHIKEY ZEUXAIYYDDCIRX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092574.txt b/BAFG/MSBNK-BAFG-CSL2311092574.txt index 8e2ea6cb73f..9b021f6a404 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092574.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092574.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCc1nc(Cl)c(n1Cc2ccc(cc2)c3ccccc3c4n[nH]nn4)C(O)=O CH$IUPAC: InChI=1S/C22H21ClN6O2/c1-2-3-8-18-24-20(23)19(22(30)31)29(18)13-14-9-11-15(12-10-14)16-6-4-5-7-17(16)21-25-27-28-26-21/h4-7,9-12H,2-3,8,13H2,1H3,(H,30,31)(H,25,26,27,28) CH$LINK: CAS 124750-92-1 CH$LINK: INCHIKEY ZEUXAIYYDDCIRX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092575.txt b/BAFG/MSBNK-BAFG-CSL2311092575.txt index b428a82d6ae..80240a5084c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092575.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092575.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCc1nc(Cl)c(n1Cc2ccc(cc2)c3ccccc3c4n[nH]nn4)C(O)=O CH$IUPAC: InChI=1S/C22H21ClN6O2/c1-2-3-8-18-24-20(23)19(22(30)31)29(18)13-14-9-11-15(12-10-14)16-6-4-5-7-17(16)21-25-27-28-26-21/h4-7,9-12H,2-3,8,13H2,1H3,(H,30,31)(H,25,26,27,28) CH$LINK: CAS 124750-92-1 CH$LINK: INCHIKEY ZEUXAIYYDDCIRX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092576.txt b/BAFG/MSBNK-BAFG-CSL2311092576.txt index 9dbd428a016..0de379eb785 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092576.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092576.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCc1nc(Cl)c(n1Cc2ccc(cc2)c3ccccc3c4n[nH]nn4)C(O)=O CH$IUPAC: InChI=1S/C22H21ClN6O2/c1-2-3-8-18-24-20(23)19(22(30)31)29(18)13-14-9-11-15(12-10-14)16-6-4-5-7-17(16)21-25-27-28-26-21/h4-7,9-12H,2-3,8,13H2,1H3,(H,30,31)(H,25,26,27,28) CH$LINK: CAS 124750-92-1 CH$LINK: INCHIKEY ZEUXAIYYDDCIRX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092577.txt b/BAFG/MSBNK-BAFG-CSL2311092577.txt index c4c3bbbeb8d..76789539903 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092577.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092577.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCc1nc(Cl)c(n1Cc2ccc(cc2)c3ccccc3c4n[nH]nn4)C(O)=O CH$IUPAC: InChI=1S/C22H21ClN6O2/c1-2-3-8-18-24-20(23)19(22(30)31)29(18)13-14-9-11-15(12-10-14)16-6-4-5-7-17(16)21-25-27-28-26-21/h4-7,9-12H,2-3,8,13H2,1H3,(H,30,31)(H,25,26,27,28) CH$LINK: CAS 124750-92-1 CH$LINK: INCHIKEY ZEUXAIYYDDCIRX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092578.txt b/BAFG/MSBNK-BAFG-CSL2311092578.txt index eedc3f1ab34..b04eafbd8c5 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092578.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092578.txt @@ -15,6 +15,7 @@ CH$SMILES: NC1=NC(=O)N(C=C1F)[C@@H]2CS[C@H](CO)O2 CH$IUPAC: InChI=1S/C8H10FN3O3S/c9-4-1-12(8(14)11-7(4)10)5-3-16-6(2-13)15-5/h1,5-6,13H,2-3H2,(H2,10,11,14)/t5-,6+/m0/s1 CH$LINK: CAS 143491-57-0 CH$LINK: INCHIKEY XQSPYNMVSIKCOC-NTSWFWBYSA-N +CH$LINK: ChemOnt CHEMONTID:0003746; Organic compounds; Nucleosides, nucleotides, and analogues; Nucleoside and nucleotide analogues; 3'-thia pyrimidine nucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092579.txt b/BAFG/MSBNK-BAFG-CSL2311092579.txt index 71379564e26..46bc8d3d23a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092579.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092579.txt @@ -15,6 +15,7 @@ CH$SMILES: NC1=NC(=O)N(C=C1F)[C@@H]2CS[C@H](CO)O2 CH$IUPAC: InChI=1S/C8H10FN3O3S/c9-4-1-12(8(14)11-7(4)10)5-3-16-6(2-13)15-5/h1,5-6,13H,2-3H2,(H2,10,11,14)/t5-,6+/m0/s1 CH$LINK: CAS 143491-57-0 CH$LINK: INCHIKEY XQSPYNMVSIKCOC-NTSWFWBYSA-N +CH$LINK: ChemOnt CHEMONTID:0003746; Organic compounds; Nucleosides, nucleotides, and analogues; Nucleoside and nucleotide analogues; 3'-thia pyrimidine nucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109258.txt b/BAFG/MSBNK-BAFG-CSL231109258.txt index f34aa8f222c..7a2286a73fa 100644 --- a/BAFG/MSBNK-BAFG-CSL231109258.txt +++ b/BAFG/MSBNK-BAFG-CSL231109258.txt @@ -15,6 +15,7 @@ CH$SMILES: c1ccc(cc1)[P+](c2ccccc2)(c3ccccc3)c4ccccc4 CH$IUPAC: InChI=1S/C24H20P/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24/h1-20H/q+1 CH$LINK: CAS 18198-39-5 CH$LINK: INCHIKEY USFPINLPPFWTJW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092580.txt b/BAFG/MSBNK-BAFG-CSL2311092580.txt index 0561990d7db..22c83989d7f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092580.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092580.txt @@ -15,6 +15,7 @@ CH$SMILES: NC1=NC(=O)N(C=C1F)[C@@H]2CS[C@H](CO)O2 CH$IUPAC: InChI=1S/C8H10FN3O3S/c9-4-1-12(8(14)11-7(4)10)5-3-16-6(2-13)15-5/h1,5-6,13H,2-3H2,(H2,10,11,14)/t5-,6+/m0/s1 CH$LINK: CAS 143491-57-0 CH$LINK: INCHIKEY XQSPYNMVSIKCOC-NTSWFWBYSA-N +CH$LINK: ChemOnt CHEMONTID:0003746; Organic compounds; Nucleosides, nucleotides, and analogues; Nucleoside and nucleotide analogues; 3'-thia pyrimidine nucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092581.txt b/BAFG/MSBNK-BAFG-CSL2311092581.txt index 36d8b3fc04a..c241e4a4be8 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092581.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092581.txt @@ -15,6 +15,7 @@ CH$SMILES: NC1=NC(=O)N(C=C1F)[C@@H]2CS[C@H](CO)O2 CH$IUPAC: InChI=1S/C8H10FN3O3S/c9-4-1-12(8(14)11-7(4)10)5-3-16-6(2-13)15-5/h1,5-6,13H,2-3H2,(H2,10,11,14)/t5-,6+/m0/s1 CH$LINK: CAS 143491-57-0 CH$LINK: INCHIKEY XQSPYNMVSIKCOC-NTSWFWBYSA-N +CH$LINK: ChemOnt CHEMONTID:0003746; Organic compounds; Nucleosides, nucleotides, and analogues; Nucleoside and nucleotide analogues; 3'-thia pyrimidine nucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092582.txt b/BAFG/MSBNK-BAFG-CSL2311092582.txt index ac33ac2d9af..e8a075d96f6 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092582.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092582.txt @@ -15,6 +15,7 @@ CH$SMILES: NC1=NC(=O)N(C=C1F)[C@@H]2CS[C@H](CO)O2 CH$IUPAC: InChI=1S/C8H10FN3O3S/c9-4-1-12(8(14)11-7(4)10)5-3-16-6(2-13)15-5/h1,5-6,13H,2-3H2,(H2,10,11,14)/t5-,6+/m0/s1 CH$LINK: CAS 143491-57-0 CH$LINK: INCHIKEY XQSPYNMVSIKCOC-NTSWFWBYSA-N +CH$LINK: ChemOnt CHEMONTID:0003746; Organic compounds; Nucleosides, nucleotides, and analogues; Nucleoside and nucleotide analogues; 3'-thia pyrimidine nucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092583.txt b/BAFG/MSBNK-BAFG-CSL2311092583.txt index cc4c0816411..74c19685932 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092583.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092583.txt @@ -15,6 +15,7 @@ CH$SMILES: NC1=NC(=O)N(C=C1F)[C@@H]2CS[C@H](CO)O2 CH$IUPAC: InChI=1S/C8H10FN3O3S/c9-4-1-12(8(14)11-7(4)10)5-3-16-6(2-13)15-5/h1,5-6,13H,2-3H2,(H2,10,11,14)/t5-,6+/m0/s1 CH$LINK: CAS 143491-57-0 CH$LINK: INCHIKEY XQSPYNMVSIKCOC-NTSWFWBYSA-N +CH$LINK: ChemOnt CHEMONTID:0003746; Organic compounds; Nucleosides, nucleotides, and analogues; Nucleoside and nucleotide analogues; 3'-thia pyrimidine nucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092584.txt b/BAFG/MSBNK-BAFG-CSL2311092584.txt index cbe15740ac0..0edac7e9912 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092584.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092584.txt @@ -15,6 +15,7 @@ CH$SMILES: NC1=NC(=O)N(C=C1F)[C@@H]2CS[C@H](CO)O2 CH$IUPAC: InChI=1S/C8H10FN3O3S/c9-4-1-12(8(14)11-7(4)10)5-3-16-6(2-13)15-5/h1,5-6,13H,2-3H2,(H2,10,11,14)/t5-,6+/m0/s1 CH$LINK: CAS 143491-57-0 CH$LINK: INCHIKEY XQSPYNMVSIKCOC-NTSWFWBYSA-N +CH$LINK: ChemOnt CHEMONTID:0003746; Organic compounds; Nucleosides, nucleotides, and analogues; Nucleoside and nucleotide analogues; 3'-thia pyrimidine nucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092585.txt b/BAFG/MSBNK-BAFG-CSL2311092585.txt index fad6fbd2653..38cdf3da457 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092585.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092585.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOc1cc(CC(=O)N[C@@H](CC(C)C)c2ccccc2N3CCCCC3)ccc1C(O)=O CH$IUPAC: InChI=1S/C27H36N2O4/c1-4-33-25-17-20(12-13-22(25)27(31)32)18-26(30)28-23(16-19(2)3)21-10-6-7-11-24(21)29-14-8-5-9-15-29/h6-7,10-13,17,19,23H,4-5,8-9,14-16,18H2,1-3H3,(H,28,30)(H,31,32)/t23-/m0/s1 CH$LINK: CAS 135062-02-1 CH$LINK: INCHIKEY FAEKWTJYAYMJKF-QHCPKHFHSA-N +CH$LINK: ChemOnt CHEMONTID:0000303; Organic compounds; Organoheterocyclic compounds; Piperidines; Phenylpiperidines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092586.txt b/BAFG/MSBNK-BAFG-CSL2311092586.txt index d789afbaedd..6c045822e41 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092586.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092586.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOc1cc(CC(=O)N[C@@H](CC(C)C)c2ccccc2N3CCCCC3)ccc1C(O)=O CH$IUPAC: InChI=1S/C27H36N2O4/c1-4-33-25-17-20(12-13-22(25)27(31)32)18-26(30)28-23(16-19(2)3)21-10-6-7-11-24(21)29-14-8-5-9-15-29/h6-7,10-13,17,19,23H,4-5,8-9,14-16,18H2,1-3H3,(H,28,30)(H,31,32)/t23-/m0/s1 CH$LINK: CAS 135062-02-1 CH$LINK: INCHIKEY FAEKWTJYAYMJKF-QHCPKHFHSA-N +CH$LINK: ChemOnt CHEMONTID:0000303; Organic compounds; Organoheterocyclic compounds; Piperidines; Phenylpiperidines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092587.txt b/BAFG/MSBNK-BAFG-CSL2311092587.txt index b76173bfaf6..6b5066abceb 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092587.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092587.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOc1cc(CC(=O)N[C@@H](CC(C)C)c2ccccc2N3CCCCC3)ccc1C(O)=O CH$IUPAC: InChI=1S/C27H36N2O4/c1-4-33-25-17-20(12-13-22(25)27(31)32)18-26(30)28-23(16-19(2)3)21-10-6-7-11-24(21)29-14-8-5-9-15-29/h6-7,10-13,17,19,23H,4-5,8-9,14-16,18H2,1-3H3,(H,28,30)(H,31,32)/t23-/m0/s1 CH$LINK: CAS 135062-02-1 CH$LINK: INCHIKEY FAEKWTJYAYMJKF-QHCPKHFHSA-N +CH$LINK: ChemOnt CHEMONTID:0000303; Organic compounds; Organoheterocyclic compounds; Piperidines; Phenylpiperidines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092588.txt b/BAFG/MSBNK-BAFG-CSL2311092588.txt index 57a5d481683..6d117d6d7dd 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092588.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092588.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOc1cc(CC(=O)N[C@@H](CC(C)C)c2ccccc2N3CCCCC3)ccc1C(O)=O CH$IUPAC: InChI=1S/C27H36N2O4/c1-4-33-25-17-20(12-13-22(25)27(31)32)18-26(30)28-23(16-19(2)3)21-10-6-7-11-24(21)29-14-8-5-9-15-29/h6-7,10-13,17,19,23H,4-5,8-9,14-16,18H2,1-3H3,(H,28,30)(H,31,32)/t23-/m0/s1 CH$LINK: CAS 135062-02-1 CH$LINK: INCHIKEY FAEKWTJYAYMJKF-QHCPKHFHSA-N +CH$LINK: ChemOnt CHEMONTID:0000303; Organic compounds; Organoheterocyclic compounds; Piperidines; Phenylpiperidines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092589.txt b/BAFG/MSBNK-BAFG-CSL2311092589.txt index 8c1479c3100..8381c4e8f69 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092589.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092589.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOc1cc(CC(=O)N[C@@H](CC(C)C)c2ccccc2N3CCCCC3)ccc1C(O)=O CH$IUPAC: InChI=1S/C27H36N2O4/c1-4-33-25-17-20(12-13-22(25)27(31)32)18-26(30)28-23(16-19(2)3)21-10-6-7-11-24(21)29-14-8-5-9-15-29/h6-7,10-13,17,19,23H,4-5,8-9,14-16,18H2,1-3H3,(H,28,30)(H,31,32)/t23-/m0/s1 CH$LINK: CAS 135062-02-1 CH$LINK: INCHIKEY FAEKWTJYAYMJKF-QHCPKHFHSA-N +CH$LINK: ChemOnt CHEMONTID:0000303; Organic compounds; Organoheterocyclic compounds; Piperidines; Phenylpiperidines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109259.txt b/BAFG/MSBNK-BAFG-CSL231109259.txt index c020144f26c..e6ff99436e5 100644 --- a/BAFG/MSBNK-BAFG-CSL231109259.txt +++ b/BAFG/MSBNK-BAFG-CSL231109259.txt @@ -15,6 +15,7 @@ CH$SMILES: c1ccc(cc1)[P+](c2ccccc2)(c3ccccc3)c4ccccc4 CH$IUPAC: InChI=1S/C24H20P/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24/h1-20H/q+1 CH$LINK: CAS 18198-39-5 CH$LINK: INCHIKEY USFPINLPPFWTJW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092590.txt b/BAFG/MSBNK-BAFG-CSL2311092590.txt index deccf57f413..8c6ff7fef3e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092590.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092590.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOc1cc(CC(=O)N[C@@H](CC(C)C)c2ccccc2N3CCCCC3)ccc1C(O)=O CH$IUPAC: InChI=1S/C27H36N2O4/c1-4-33-25-17-20(12-13-22(25)27(31)32)18-26(30)28-23(16-19(2)3)21-10-6-7-11-24(21)29-14-8-5-9-15-29/h6-7,10-13,17,19,23H,4-5,8-9,14-16,18H2,1-3H3,(H,28,30)(H,31,32)/t23-/m0/s1 CH$LINK: CAS 135062-02-1 CH$LINK: INCHIKEY FAEKWTJYAYMJKF-QHCPKHFHSA-N +CH$LINK: ChemOnt CHEMONTID:0000303; Organic compounds; Organoheterocyclic compounds; Piperidines; Phenylpiperidines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092591.txt b/BAFG/MSBNK-BAFG-CSL2311092591.txt index 6c52bc141b6..40fdcf180d4 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092591.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092591.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOc1cc(CC(=O)N[C@@H](CC(C)C)c2ccccc2N3CCCCC3)ccc1C(O)=O CH$IUPAC: InChI=1S/C27H36N2O4/c1-4-33-25-17-20(12-13-22(25)27(31)32)18-26(30)28-23(16-19(2)3)21-10-6-7-11-24(21)29-14-8-5-9-15-29/h6-7,10-13,17,19,23H,4-5,8-9,14-16,18H2,1-3H3,(H,28,30)(H,31,32)/t23-/m0/s1 CH$LINK: CAS 135062-02-1 CH$LINK: INCHIKEY FAEKWTJYAYMJKF-QHCPKHFHSA-N +CH$LINK: ChemOnt CHEMONTID:0000303; Organic compounds; Organoheterocyclic compounds; Piperidines; Phenylpiperidines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092592.txt b/BAFG/MSBNK-BAFG-CSL2311092592.txt index 077cfd601bb..9f4664414fd 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092592.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092592.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOc1cc(CC(=O)N[C@@H](CC(C)C)c2ccccc2N3CCCCC3)ccc1C(O)=O CH$IUPAC: InChI=1S/C27H36N2O4/c1-4-33-25-17-20(12-13-22(25)27(31)32)18-26(30)28-23(16-19(2)3)21-10-6-7-11-24(21)29-14-8-5-9-15-29/h6-7,10-13,17,19,23H,4-5,8-9,14-16,18H2,1-3H3,(H,28,30)(H,31,32)/t23-/m0/s1 CH$LINK: CAS 135062-02-1 CH$LINK: INCHIKEY FAEKWTJYAYMJKF-QHCPKHFHSA-N +CH$LINK: ChemOnt CHEMONTID:0000303; Organic compounds; Organoheterocyclic compounds; Piperidines; Phenylpiperidines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092593.txt b/BAFG/MSBNK-BAFG-CSL2311092593.txt index c989f4a3d09..c3bc0600a13 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092593.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092593.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOc1cc(CC(=O)N[C@@H](CC(C)C)c2ccccc2N3CCCCC3)ccc1C(O)=O CH$IUPAC: InChI=1S/C27H36N2O4/c1-4-33-25-17-20(12-13-22(25)27(31)32)18-26(30)28-23(16-19(2)3)21-10-6-7-11-24(21)29-14-8-5-9-15-29/h6-7,10-13,17,19,23H,4-5,8-9,14-16,18H2,1-3H3,(H,28,30)(H,31,32)/t23-/m0/s1 CH$LINK: CAS 135062-02-1 CH$LINK: INCHIKEY FAEKWTJYAYMJKF-QHCPKHFHSA-N +CH$LINK: ChemOnt CHEMONTID:0000303; Organic compounds; Organoheterocyclic compounds; Piperidines; Phenylpiperidines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092594.txt b/BAFG/MSBNK-BAFG-CSL2311092594.txt index 246cb6bcdfe..7cf65aa53fb 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092594.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092594.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOc1cc(CC(=O)N[C@@H](CC(C)C)c2ccccc2N3CCCCC3)ccc1C(O)=O CH$IUPAC: InChI=1S/C27H36N2O4/c1-4-33-25-17-20(12-13-22(25)27(31)32)18-26(30)28-23(16-19(2)3)21-10-6-7-11-24(21)29-14-8-5-9-15-29/h6-7,10-13,17,19,23H,4-5,8-9,14-16,18H2,1-3H3,(H,28,30)(H,31,32)/t23-/m0/s1 CH$LINK: CAS 135062-02-1 CH$LINK: INCHIKEY FAEKWTJYAYMJKF-QHCPKHFHSA-N +CH$LINK: ChemOnt CHEMONTID:0000303; Organic compounds; Organoheterocyclic compounds; Piperidines; Phenylpiperidines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092595.txt b/BAFG/MSBNK-BAFG-CSL2311092595.txt index 2ef82c98d24..016048fa457 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092595.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092595.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOc1cc(CC(=O)N[C@@H](CC(C)C)c2ccccc2N3CCCCC3)ccc1C(O)=O CH$IUPAC: InChI=1S/C27H36N2O4/c1-4-33-25-17-20(12-13-22(25)27(31)32)18-26(30)28-23(16-19(2)3)21-10-6-7-11-24(21)29-14-8-5-9-15-29/h6-7,10-13,17,19,23H,4-5,8-9,14-16,18H2,1-3H3,(H,28,30)(H,31,32)/t23-/m0/s1 CH$LINK: CAS 135062-02-1 CH$LINK: INCHIKEY FAEKWTJYAYMJKF-QHCPKHFHSA-N +CH$LINK: ChemOnt CHEMONTID:0000303; Organic compounds; Organoheterocyclic compounds; Piperidines; Phenylpiperidines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092596.txt b/BAFG/MSBNK-BAFG-CSL2311092596.txt index 3cb90915ee4..f497a55e89f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092596.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092596.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOc1cc(CC(=O)N[C@@H](CC(C)C)c2ccccc2N3CCCCC3)ccc1C(O)=O CH$IUPAC: InChI=1S/C27H36N2O4/c1-4-33-25-17-20(12-13-22(25)27(31)32)18-26(30)28-23(16-19(2)3)21-10-6-7-11-24(21)29-14-8-5-9-15-29/h6-7,10-13,17,19,23H,4-5,8-9,14-16,18H2,1-3H3,(H,28,30)(H,31,32)/t23-/m0/s1 CH$LINK: CAS 135062-02-1 CH$LINK: INCHIKEY FAEKWTJYAYMJKF-QHCPKHFHSA-N +CH$LINK: ChemOnt CHEMONTID:0000303; Organic compounds; Organoheterocyclic compounds; Piperidines; Phenylpiperidines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092597.txt b/BAFG/MSBNK-BAFG-CSL2311092597.txt index e1596223b94..167c0fc66eb 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092597.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092597.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOc1cc(CC(=O)N[C@@H](CC(C)C)c2ccccc2N3CCCCC3)ccc1C(O)=O CH$IUPAC: InChI=1S/C27H36N2O4/c1-4-33-25-17-20(12-13-22(25)27(31)32)18-26(30)28-23(16-19(2)3)21-10-6-7-11-24(21)29-14-8-5-9-15-29/h6-7,10-13,17,19,23H,4-5,8-9,14-16,18H2,1-3H3,(H,28,30)(H,31,32)/t23-/m0/s1 CH$LINK: CAS 135062-02-1 CH$LINK: INCHIKEY FAEKWTJYAYMJKF-QHCPKHFHSA-N +CH$LINK: ChemOnt CHEMONTID:0000303; Organic compounds; Organoheterocyclic compounds; Piperidines; Phenylpiperidines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092598.txt b/BAFG/MSBNK-BAFG-CSL2311092598.txt index 364a006a080..ce09f846a11 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092598.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092598.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOc1cc(CC(=O)N[C@@H](CC(C)C)c2ccccc2N3CCCCC3)ccc1C(O)=O CH$IUPAC: InChI=1S/C27H36N2O4/c1-4-33-25-17-20(12-13-22(25)27(31)32)18-26(30)28-23(16-19(2)3)21-10-6-7-11-24(21)29-14-8-5-9-15-29/h6-7,10-13,17,19,23H,4-5,8-9,14-16,18H2,1-3H3,(H,28,30)(H,31,32)/t23-/m0/s1 CH$LINK: CAS 135062-02-1 CH$LINK: INCHIKEY FAEKWTJYAYMJKF-QHCPKHFHSA-N +CH$LINK: ChemOnt CHEMONTID:0000303; Organic compounds; Organoheterocyclic compounds; Piperidines; Phenylpiperidines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092599.txt b/BAFG/MSBNK-BAFG-CSL2311092599.txt index d88969fbda9..08816af4d14 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092599.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092599.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOc1cc(CC(=O)N[C@@H](CC(C)C)c2ccccc2N3CCCCC3)ccc1C(O)=O CH$IUPAC: InChI=1S/C27H36N2O4/c1-4-33-25-17-20(12-13-22(25)27(31)32)18-26(30)28-23(16-19(2)3)21-10-6-7-11-24(21)29-14-8-5-9-15-29/h6-7,10-13,17,19,23H,4-5,8-9,14-16,18H2,1-3H3,(H,28,30)(H,31,32)/t23-/m0/s1 CH$LINK: CAS 135062-02-1 CH$LINK: INCHIKEY FAEKWTJYAYMJKF-QHCPKHFHSA-N +CH$LINK: ChemOnt CHEMONTID:0000303; Organic compounds; Organoheterocyclic compounds; Piperidines; Phenylpiperidines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23110926.txt b/BAFG/MSBNK-BAFG-CSL23110926.txt index f8493b0869e..6612e53c1f0 100644 --- a/BAFG/MSBNK-BAFG-CSL23110926.txt +++ b/BAFG/MSBNK-BAFG-CSL23110926.txt @@ -14,6 +14,7 @@ CH$SMILES: O=C(C[N+](C)(CC1=CC=CC=C1)C)NCCCCCCCCCCCCCCCC CH$IUPAC: InChI=1S/C27H48N2O/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-28-27(30)25-29(2,3)24-26-21-18-17-19-22-26/h17-19,21-22H,4-16,20,23-25H2,1-3H3/p+1 CH$LINK: CAS 194874-48-1 CH$LINK: INCHIKEY JPYMIDLPHIHRNY-UHFFFAOYSA-O +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109260.txt b/BAFG/MSBNK-BAFG-CSL231109260.txt index a819eb035fc..ed080e66b6f 100644 --- a/BAFG/MSBNK-BAFG-CSL231109260.txt +++ b/BAFG/MSBNK-BAFG-CSL231109260.txt @@ -15,6 +15,7 @@ CH$SMILES: c1ccc(cc1)[P+](c2ccccc2)(c3ccccc3)c4ccccc4 CH$IUPAC: InChI=1S/C24H20P/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24/h1-20H/q+1 CH$LINK: CAS 18198-39-5 CH$LINK: INCHIKEY USFPINLPPFWTJW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092600.txt b/BAFG/MSBNK-BAFG-CSL2311092600.txt index 110737dba24..d01f4993530 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092600.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092600.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOc1cc(CC(=O)N[C@@H](CC(C)C)c2ccccc2N3CCCCC3)ccc1C(O)=O CH$IUPAC: InChI=1S/C27H36N2O4/c1-4-33-25-17-20(12-13-22(25)27(31)32)18-26(30)28-23(16-19(2)3)21-10-6-7-11-24(21)29-14-8-5-9-15-29/h6-7,10-13,17,19,23H,4-5,8-9,14-16,18H2,1-3H3,(H,28,30)(H,31,32)/t23-/m0/s1 CH$LINK: CAS 135062-02-1 CH$LINK: INCHIKEY FAEKWTJYAYMJKF-QHCPKHFHSA-N +CH$LINK: ChemOnt CHEMONTID:0000303; Organic compounds; Organoheterocyclic compounds; Piperidines; Phenylpiperidines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092601.txt b/BAFG/MSBNK-BAFG-CSL2311092601.txt index 74f4adfae6d..e3dd2395135 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092601.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092601.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(c(O)c1)C(=O)c2ccc(O)cc2O CH$IUPAC: InChI=1S/C13H10O5/c14-7-1-3-9(11(16)5-7)13(18)10-4-2-8(15)6-12(10)17/h1-6,14-17H CH$LINK: CAS 131-55-5 CH$LINK: INCHIKEY WXNRYSGJLQFHBR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092602.txt b/BAFG/MSBNK-BAFG-CSL2311092602.txt index da800b5e34a..6a9e52b3464 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092602.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092602.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(c(O)c1)C(=O)c2ccc(O)cc2O CH$IUPAC: InChI=1S/C13H10O5/c14-7-1-3-9(11(16)5-7)13(18)10-4-2-8(15)6-12(10)17/h1-6,14-17H CH$LINK: CAS 131-55-5 CH$LINK: INCHIKEY WXNRYSGJLQFHBR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092603.txt b/BAFG/MSBNK-BAFG-CSL2311092603.txt index c0095f82a1a..63a9609f251 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092603.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092603.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(c(O)c1)C(=O)c2ccc(O)cc2O CH$IUPAC: InChI=1S/C13H10O5/c14-7-1-3-9(11(16)5-7)13(18)10-4-2-8(15)6-12(10)17/h1-6,14-17H CH$LINK: CAS 131-55-5 CH$LINK: INCHIKEY WXNRYSGJLQFHBR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092604.txt b/BAFG/MSBNK-BAFG-CSL2311092604.txt index 67cc4b13eff..d63c192e3f3 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092604.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092604.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(c(O)c1)C(=O)c2ccc(O)cc2O CH$IUPAC: InChI=1S/C13H10O5/c14-7-1-3-9(11(16)5-7)13(18)10-4-2-8(15)6-12(10)17/h1-6,14-17H CH$LINK: CAS 131-55-5 CH$LINK: INCHIKEY WXNRYSGJLQFHBR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092605.txt b/BAFG/MSBNK-BAFG-CSL2311092605.txt index ddc99eb7f78..de021e9d5d7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092605.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092605.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(c(O)c1)C(=O)c2ccc(O)cc2O CH$IUPAC: InChI=1S/C13H10O5/c14-7-1-3-9(11(16)5-7)13(18)10-4-2-8(15)6-12(10)17/h1-6,14-17H CH$LINK: CAS 131-55-5 CH$LINK: INCHIKEY WXNRYSGJLQFHBR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092606.txt b/BAFG/MSBNK-BAFG-CSL2311092606.txt index 6288dbae170..982a7bbae00 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092606.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092606.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(c(O)c1)C(=O)c2ccc(O)cc2O CH$IUPAC: InChI=1S/C13H10O5/c14-7-1-3-9(11(16)5-7)13(18)10-4-2-8(15)6-12(10)17/h1-6,14-17H CH$LINK: CAS 131-55-5 CH$LINK: INCHIKEY WXNRYSGJLQFHBR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092607.txt b/BAFG/MSBNK-BAFG-CSL2311092607.txt index 09affb12334..a492c30e672 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092607.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092607.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(c(O)c1)C(=O)c2ccc(O)cc2O CH$IUPAC: InChI=1S/C13H10O5/c14-7-1-3-9(11(16)5-7)13(18)10-4-2-8(15)6-12(10)17/h1-6,14-17H CH$LINK: CAS 131-55-5 CH$LINK: INCHIKEY WXNRYSGJLQFHBR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092608.txt b/BAFG/MSBNK-BAFG-CSL2311092608.txt index 14e115769c7..1e721987dc0 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092608.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092608.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(c(O)c1)C(=O)c2ccc(O)cc2O CH$IUPAC: InChI=1S/C13H10O5/c14-7-1-3-9(11(16)5-7)13(18)10-4-2-8(15)6-12(10)17/h1-6,14-17H CH$LINK: CAS 131-55-5 CH$LINK: INCHIKEY WXNRYSGJLQFHBR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092609.txt b/BAFG/MSBNK-BAFG-CSL2311092609.txt index 0f6e79800e0..959c2b1a494 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092609.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092609.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(c(O)c1)C(=O)c2ccc(O)cc2O CH$IUPAC: InChI=1S/C13H10O5/c14-7-1-3-9(11(16)5-7)13(18)10-4-2-8(15)6-12(10)17/h1-6,14-17H CH$LINK: CAS 131-55-5 CH$LINK: INCHIKEY WXNRYSGJLQFHBR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109261.txt b/BAFG/MSBNK-BAFG-CSL231109261.txt index fe6ffc82725..81cb7e4daa9 100644 --- a/BAFG/MSBNK-BAFG-CSL231109261.txt +++ b/BAFG/MSBNK-BAFG-CSL231109261.txt @@ -15,6 +15,7 @@ CH$SMILES: c1ccc(cc1)[P+](c2ccccc2)(c3ccccc3)c4ccccc4 CH$IUPAC: InChI=1S/C24H20P/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24/h1-20H/q+1 CH$LINK: CAS 18198-39-5 CH$LINK: INCHIKEY USFPINLPPFWTJW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092610.txt b/BAFG/MSBNK-BAFG-CSL2311092610.txt index 124548fa450..ef2d5b7f828 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092610.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092610.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(c(O)c1)C(=O)c2ccc(O)cc2O CH$IUPAC: InChI=1S/C13H10O5/c14-7-1-3-9(11(16)5-7)13(18)10-4-2-8(15)6-12(10)17/h1-6,14-17H CH$LINK: CAS 131-55-5 CH$LINK: INCHIKEY WXNRYSGJLQFHBR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092611.txt b/BAFG/MSBNK-BAFG-CSL2311092611.txt index b09288872af..0334ac20115 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092611.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092611.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(c(O)c1)C(=O)c2ccc(O)cc2O CH$IUPAC: InChI=1S/C13H10O5/c14-7-1-3-9(11(16)5-7)13(18)10-4-2-8(15)6-12(10)17/h1-6,14-17H CH$LINK: CAS 131-55-5 CH$LINK: INCHIKEY WXNRYSGJLQFHBR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092612.txt b/BAFG/MSBNK-BAFG-CSL2311092612.txt index 526a193f77b..5f76e8bcb01 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092612.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092612.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(c(O)c1)C(=O)c2ccc(O)cc2O CH$IUPAC: InChI=1S/C13H10O5/c14-7-1-3-9(11(16)5-7)13(18)10-4-2-8(15)6-12(10)17/h1-6,14-17H CH$LINK: CAS 131-55-5 CH$LINK: INCHIKEY WXNRYSGJLQFHBR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092613.txt b/BAFG/MSBNK-BAFG-CSL2311092613.txt index 07916a945bf..937715405dc 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092613.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092613.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(c(O)c1)C(=O)c2ccc(O)cc2O CH$IUPAC: InChI=1S/C13H10O5/c14-7-1-3-9(11(16)5-7)13(18)10-4-2-8(15)6-12(10)17/h1-6,14-17H CH$LINK: CAS 131-55-5 CH$LINK: INCHIKEY WXNRYSGJLQFHBR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092614.txt b/BAFG/MSBNK-BAFG-CSL2311092614.txt index 20e756ebcee..395f049a75b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092614.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092614.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(c(O)c1)C(=O)c2ccc(O)cc2O CH$IUPAC: InChI=1S/C13H10O5/c14-7-1-3-9(11(16)5-7)13(18)10-4-2-8(15)6-12(10)17/h1-6,14-17H CH$LINK: CAS 131-55-5 CH$LINK: INCHIKEY WXNRYSGJLQFHBR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092615.txt b/BAFG/MSBNK-BAFG-CSL2311092615.txt index 7d5aa807264..6364803286a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092615.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092615.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(c(O)c1)C(=O)c2ccc(O)cc2O CH$IUPAC: InChI=1S/C13H10O5/c14-7-1-3-9(11(16)5-7)13(18)10-4-2-8(15)6-12(10)17/h1-6,14-17H CH$LINK: CAS 131-55-5 CH$LINK: INCHIKEY WXNRYSGJLQFHBR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092616.txt b/BAFG/MSBNK-BAFG-CSL2311092616.txt index 60c3966f3a5..832e9a467ce 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092616.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092616.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(c(O)c1)C(=O)c2ccc(O)cc2O CH$IUPAC: InChI=1S/C13H10O5/c14-7-1-3-9(11(16)5-7)13(18)10-4-2-8(15)6-12(10)17/h1-6,14-17H CH$LINK: CAS 131-55-5 CH$LINK: INCHIKEY WXNRYSGJLQFHBR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092617.txt b/BAFG/MSBNK-BAFG-CSL2311092617.txt index 59d35ca47a2..0006280c207 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092617.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092617.txt @@ -15,6 +15,7 @@ CH$SMILES: Cn1cnc2N(C)C(=O)NC(=O)c12 CH$IUPAC: InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13) CH$LINK: CAS 83-67-0 CH$LINK: INCHIKEY YAPQBXQYLJRXSA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092618.txt b/BAFG/MSBNK-BAFG-CSL2311092618.txt index d100465fab0..a85ec7e46eb 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092618.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092618.txt @@ -15,6 +15,7 @@ CH$SMILES: Cn1cnc2N(C)C(=O)NC(=O)c12 CH$IUPAC: InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13) CH$LINK: CAS 83-67-0 CH$LINK: INCHIKEY YAPQBXQYLJRXSA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092619.txt b/BAFG/MSBNK-BAFG-CSL2311092619.txt index 5e4822c094f..7d640733370 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092619.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092619.txt @@ -15,6 +15,7 @@ CH$SMILES: Cn1cnc2N(C)C(=O)NC(=O)c12 CH$IUPAC: InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13) CH$LINK: CAS 83-67-0 CH$LINK: INCHIKEY YAPQBXQYLJRXSA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109262.txt b/BAFG/MSBNK-BAFG-CSL231109262.txt index 0dd606d3769..b301cd4895b 100644 --- a/BAFG/MSBNK-BAFG-CSL231109262.txt +++ b/BAFG/MSBNK-BAFG-CSL231109262.txt @@ -15,6 +15,7 @@ CH$SMILES: c1ccc(cc1)[P+](c2ccccc2)(c3ccccc3)c4ccccc4 CH$IUPAC: InChI=1S/C24H20P/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24/h1-20H/q+1 CH$LINK: CAS 18198-39-5 CH$LINK: INCHIKEY USFPINLPPFWTJW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092620.txt b/BAFG/MSBNK-BAFG-CSL2311092620.txt index 75f9540c059..a8752299491 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092620.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092620.txt @@ -15,6 +15,7 @@ CH$SMILES: Cn1cnc2N(C)C(=O)NC(=O)c12 CH$IUPAC: InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13) CH$LINK: CAS 83-67-0 CH$LINK: INCHIKEY YAPQBXQYLJRXSA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092621.txt b/BAFG/MSBNK-BAFG-CSL2311092621.txt index 89521e1dc89..7a038989820 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092621.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092621.txt @@ -15,6 +15,7 @@ CH$SMILES: Cn1cnc2N(C)C(=O)NC(=O)c12 CH$IUPAC: InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13) CH$LINK: CAS 83-67-0 CH$LINK: INCHIKEY YAPQBXQYLJRXSA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092622.txt b/BAFG/MSBNK-BAFG-CSL2311092622.txt index 7dbf8b32a21..aaa6f1a1bfc 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092622.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092622.txt @@ -15,6 +15,7 @@ CH$SMILES: Cn1cnc2N(C)C(=O)NC(=O)c12 CH$IUPAC: InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13) CH$LINK: CAS 83-67-0 CH$LINK: INCHIKEY YAPQBXQYLJRXSA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092623.txt b/BAFG/MSBNK-BAFG-CSL2311092623.txt index 1220a75d755..b2dcd347768 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092623.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092623.txt @@ -15,6 +15,7 @@ CH$SMILES: Cn1cnc2N(C)C(=O)NC(=O)c12 CH$IUPAC: InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13) CH$LINK: CAS 83-67-0 CH$LINK: INCHIKEY YAPQBXQYLJRXSA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092624.txt b/BAFG/MSBNK-BAFG-CSL2311092624.txt index b9c5678bf56..7d0b22c382a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092624.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092624.txt @@ -15,6 +15,7 @@ CH$SMILES: Cn1cnc2N(C)C(=O)NC(=O)c12 CH$IUPAC: InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13) CH$LINK: CAS 83-67-0 CH$LINK: INCHIKEY YAPQBXQYLJRXSA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092625.txt b/BAFG/MSBNK-BAFG-CSL2311092625.txt index 048c6e6aedd..bbeada12e6e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092625.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092625.txt @@ -15,6 +15,7 @@ CH$SMILES: Cn1cnc2N(C)C(=O)NC(=O)c12 CH$IUPAC: InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13) CH$LINK: CAS 83-67-0 CH$LINK: INCHIKEY YAPQBXQYLJRXSA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092626.txt b/BAFG/MSBNK-BAFG-CSL2311092626.txt index c0d397a38e3..95c50c292bc 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092626.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092626.txt @@ -15,6 +15,7 @@ CH$SMILES: Cn1cnc2N(C)C(=O)NC(=O)c12 CH$IUPAC: InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13) CH$LINK: CAS 83-67-0 CH$LINK: INCHIKEY YAPQBXQYLJRXSA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092627.txt b/BAFG/MSBNK-BAFG-CSL2311092627.txt index 5c5a93f21b9..01eb954a452 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092627.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092627.txt @@ -15,6 +15,7 @@ CH$SMILES: Cn1cnc2N(C)C(=O)NC(=O)c12 CH$IUPAC: InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13) CH$LINK: CAS 83-67-0 CH$LINK: INCHIKEY YAPQBXQYLJRXSA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092628.txt b/BAFG/MSBNK-BAFG-CSL2311092628.txt index eed8ea764cd..9a215974ac8 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092628.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092628.txt @@ -15,6 +15,7 @@ CH$SMILES: Cn1cnc2N(C)C(=O)NC(=O)c12 CH$IUPAC: InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13) CH$LINK: CAS 83-67-0 CH$LINK: INCHIKEY YAPQBXQYLJRXSA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092629.txt b/BAFG/MSBNK-BAFG-CSL2311092629.txt index 662c85b86a7..334fa1b9a2a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092629.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092629.txt @@ -15,6 +15,7 @@ CH$SMILES: Cn1cnc2N(C)C(=O)NC(=O)c12 CH$IUPAC: InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13) CH$LINK: CAS 83-67-0 CH$LINK: INCHIKEY YAPQBXQYLJRXSA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109263.txt b/BAFG/MSBNK-BAFG-CSL231109263.txt index c1a40ca8fa7..9412328aa56 100644 --- a/BAFG/MSBNK-BAFG-CSL231109263.txt +++ b/BAFG/MSBNK-BAFG-CSL231109263.txt @@ -15,6 +15,7 @@ CH$SMILES: C[P+](c1ccccc1)(c2ccccc2)c3ccccc3 CH$IUPAC: InChI=1S/C19H18P/c1-20(17-11-5-2-6-12-17,18-13-7-3-8-14-18)19-15-9-4-10-16-19/h2-16H,1H3/q+1 CH$LINK: CAS 15912-74-0 CH$LINK: INCHIKEY AZFQCTBZOPUVOW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092630.txt b/BAFG/MSBNK-BAFG-CSL2311092630.txt index 3ff51ac45d0..3b06f8f3d43 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092630.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092630.txt @@ -15,6 +15,7 @@ CH$SMILES: Cn1cnc2N(C)C(=O)NC(=O)c12 CH$IUPAC: InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13) CH$LINK: CAS 83-67-0 CH$LINK: INCHIKEY YAPQBXQYLJRXSA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092631.txt b/BAFG/MSBNK-BAFG-CSL2311092631.txt index fbabdd6110c..9a7f0b13493 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092631.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092631.txt @@ -15,6 +15,7 @@ CH$SMILES: Cn1cnc2N(C)C(=O)NC(=O)c12 CH$IUPAC: InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13) CH$LINK: CAS 83-67-0 CH$LINK: INCHIKEY YAPQBXQYLJRXSA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092632.txt b/BAFG/MSBNK-BAFG-CSL2311092632.txt index 84b89cc0cc1..c974350b01a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092632.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092632.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1ccc2n[nH]nc2c1 CH$IUPAC: InChI=1S/C7H7N3/c1-5-2-3-6-7(4-5)9-10-8-6/h2-4H,1H3,(H,8,9,10) CH$LINK: CAS 136-85-6 CH$LINK: INCHIKEY LRUDIIUSNGCQKF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000315; Organic compounds; Organoheterocyclic compounds; Benzotriazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092633.txt b/BAFG/MSBNK-BAFG-CSL2311092633.txt index 0dd759a2620..c05e9982e65 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092633.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092633.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1ccc2n[nH]nc2c1 CH$IUPAC: InChI=1S/C7H7N3/c1-5-2-3-6-7(4-5)9-10-8-6/h2-4H,1H3,(H,8,9,10) CH$LINK: CAS 136-85-6 CH$LINK: INCHIKEY LRUDIIUSNGCQKF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000315; Organic compounds; Organoheterocyclic compounds; Benzotriazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092634.txt b/BAFG/MSBNK-BAFG-CSL2311092634.txt index 84dbcf8b938..b03b0bb4fa0 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092634.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092634.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1ccc2n[nH]nc2c1 CH$IUPAC: InChI=1S/C7H7N3/c1-5-2-3-6-7(4-5)9-10-8-6/h2-4H,1H3,(H,8,9,10) CH$LINK: CAS 136-85-6 CH$LINK: INCHIKEY LRUDIIUSNGCQKF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000315; Organic compounds; Organoheterocyclic compounds; Benzotriazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092635.txt b/BAFG/MSBNK-BAFG-CSL2311092635.txt index dc72207709f..eb899206a92 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092635.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092635.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1ccc2n[nH]nc2c1 CH$IUPAC: InChI=1S/C7H7N3/c1-5-2-3-6-7(4-5)9-10-8-6/h2-4H,1H3,(H,8,9,10) CH$LINK: CAS 136-85-6 CH$LINK: INCHIKEY LRUDIIUSNGCQKF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000315; Organic compounds; Organoheterocyclic compounds; Benzotriazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092636.txt b/BAFG/MSBNK-BAFG-CSL2311092636.txt index d729a5443e7..f559a45672c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092636.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092636.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1ccc2n[nH]nc2c1 CH$IUPAC: InChI=1S/C7H7N3/c1-5-2-3-6-7(4-5)9-10-8-6/h2-4H,1H3,(H,8,9,10) CH$LINK: CAS 136-85-6 CH$LINK: INCHIKEY LRUDIIUSNGCQKF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000315; Organic compounds; Organoheterocyclic compounds; Benzotriazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092637.txt b/BAFG/MSBNK-BAFG-CSL2311092637.txt index cce786710b8..661292b981b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092637.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092637.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1ccc2n[nH]nc2c1 CH$IUPAC: InChI=1S/C7H7N3/c1-5-2-3-6-7(4-5)9-10-8-6/h2-4H,1H3,(H,8,9,10) CH$LINK: CAS 136-85-6 CH$LINK: INCHIKEY LRUDIIUSNGCQKF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000315; Organic compounds; Organoheterocyclic compounds; Benzotriazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092638.txt b/BAFG/MSBNK-BAFG-CSL2311092638.txt index 682c93c6e04..c383b062bc1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092638.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092638.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1ccc2n[nH]nc2c1 CH$IUPAC: InChI=1S/C7H7N3/c1-5-2-3-6-7(4-5)9-10-8-6/h2-4H,1H3,(H,8,9,10) CH$LINK: CAS 136-85-6 CH$LINK: INCHIKEY LRUDIIUSNGCQKF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000315; Organic compounds; Organoheterocyclic compounds; Benzotriazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092639.txt b/BAFG/MSBNK-BAFG-CSL2311092639.txt index c8b1de25afc..22f2d6b2ee0 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092639.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092639.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1ccc2n[nH]nc2c1 CH$IUPAC: InChI=1S/C7H7N3/c1-5-2-3-6-7(4-5)9-10-8-6/h2-4H,1H3,(H,8,9,10) CH$LINK: CAS 136-85-6 CH$LINK: INCHIKEY LRUDIIUSNGCQKF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000315; Organic compounds; Organoheterocyclic compounds; Benzotriazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109264.txt b/BAFG/MSBNK-BAFG-CSL231109264.txt index 7df2fa68715..ce4fcb4d857 100644 --- a/BAFG/MSBNK-BAFG-CSL231109264.txt +++ b/BAFG/MSBNK-BAFG-CSL231109264.txt @@ -15,6 +15,7 @@ CH$SMILES: C[P+](c1ccccc1)(c2ccccc2)c3ccccc3 CH$IUPAC: InChI=1S/C19H18P/c1-20(17-11-5-2-6-12-17,18-13-7-3-8-14-18)19-15-9-4-10-16-19/h2-16H,1H3/q+1 CH$LINK: CAS 15912-74-0 CH$LINK: INCHIKEY AZFQCTBZOPUVOW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092640.txt b/BAFG/MSBNK-BAFG-CSL2311092640.txt index 15ccf1f3c4c..c99c15a45ce 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092640.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092640.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1ccc2n[nH]nc2c1 CH$IUPAC: InChI=1S/C7H7N3/c1-5-2-3-6-7(4-5)9-10-8-6/h2-4H,1H3,(H,8,9,10) CH$LINK: CAS 136-85-6 CH$LINK: INCHIKEY LRUDIIUSNGCQKF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000315; Organic compounds; Organoheterocyclic compounds; Benzotriazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092641.txt b/BAFG/MSBNK-BAFG-CSL2311092641.txt index 79529cc1834..76f3bb6dba6 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092641.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092641.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1ccc2n[nH]nc2c1 CH$IUPAC: InChI=1S/C7H7N3/c1-5-2-3-6-7(4-5)9-10-8-6/h2-4H,1H3,(H,8,9,10) CH$LINK: CAS 136-85-6 CH$LINK: INCHIKEY LRUDIIUSNGCQKF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000315; Organic compounds; Organoheterocyclic compounds; Benzotriazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092642.txt b/BAFG/MSBNK-BAFG-CSL2311092642.txt index 0e41529135f..7a53b3a9582 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092642.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092642.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1ccc2n[nH]nc2c1 CH$IUPAC: InChI=1S/C7H7N3/c1-5-2-3-6-7(4-5)9-10-8-6/h2-4H,1H3,(H,8,9,10) CH$LINK: CAS 136-85-6 CH$LINK: INCHIKEY LRUDIIUSNGCQKF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000315; Organic compounds; Organoheterocyclic compounds; Benzotriazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092643.txt b/BAFG/MSBNK-BAFG-CSL2311092643.txt index 6b94a98f953..1834792dce0 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092643.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092643.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCSc1ccc2nc(NC(=O)OC)[nH]c2c1 CH$IUPAC: InChI=1S/C12H15N3O2S/c1-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16) CH$LINK: CAS 54965-21-8 CH$LINK: INCHIKEY HXHWSAZORRCQMX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004711; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; 2-benzimidazolylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092644.txt b/BAFG/MSBNK-BAFG-CSL2311092644.txt index d898187566e..63621bdb5c1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092644.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092644.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCSc1ccc2nc(NC(=O)OC)[nH]c2c1 CH$IUPAC: InChI=1S/C12H15N3O2S/c1-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16) CH$LINK: CAS 54965-21-8 CH$LINK: INCHIKEY HXHWSAZORRCQMX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004711; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; 2-benzimidazolylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092645.txt b/BAFG/MSBNK-BAFG-CSL2311092645.txt index 05ea5155f54..012d2bda454 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092645.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092645.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCSc1ccc2nc(NC(=O)OC)[nH]c2c1 CH$IUPAC: InChI=1S/C12H15N3O2S/c1-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16) CH$LINK: CAS 54965-21-8 CH$LINK: INCHIKEY HXHWSAZORRCQMX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004711; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; 2-benzimidazolylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092646.txt b/BAFG/MSBNK-BAFG-CSL2311092646.txt index 80c9450dd69..616b711cf4b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092646.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092646.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCSc1ccc2nc(NC(=O)OC)[nH]c2c1 CH$IUPAC: InChI=1S/C12H15N3O2S/c1-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16) CH$LINK: CAS 54965-21-8 CH$LINK: INCHIKEY HXHWSAZORRCQMX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004711; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; 2-benzimidazolylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092647.txt b/BAFG/MSBNK-BAFG-CSL2311092647.txt index 31f67006df6..e6f5ea379ea 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092647.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092647.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCSc1ccc2nc(NC(=O)OC)[nH]c2c1 CH$IUPAC: InChI=1S/C12H15N3O2S/c1-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16) CH$LINK: CAS 54965-21-8 CH$LINK: INCHIKEY HXHWSAZORRCQMX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004711; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; 2-benzimidazolylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092648.txt b/BAFG/MSBNK-BAFG-CSL2311092648.txt index da3f0beffa6..80273b944db 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092648.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092648.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCSc1ccc2nc(NC(=O)OC)[nH]c2c1 CH$IUPAC: InChI=1S/C12H15N3O2S/c1-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16) CH$LINK: CAS 54965-21-8 CH$LINK: INCHIKEY HXHWSAZORRCQMX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004711; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; 2-benzimidazolylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092649.txt b/BAFG/MSBNK-BAFG-CSL2311092649.txt index 6d584be7545..7ac271385b9 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092649.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092649.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCSc1ccc2nc(NC(=O)OC)[nH]c2c1 CH$IUPAC: InChI=1S/C12H15N3O2S/c1-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16) CH$LINK: CAS 54965-21-8 CH$LINK: INCHIKEY HXHWSAZORRCQMX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004711; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; 2-benzimidazolylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109265.txt b/BAFG/MSBNK-BAFG-CSL231109265.txt index 67e5aae0829..f0836829e3c 100644 --- a/BAFG/MSBNK-BAFG-CSL231109265.txt +++ b/BAFG/MSBNK-BAFG-CSL231109265.txt @@ -15,6 +15,7 @@ CH$SMILES: C[P+](c1ccccc1)(c2ccccc2)c3ccccc3 CH$IUPAC: InChI=1S/C19H18P/c1-20(17-11-5-2-6-12-17,18-13-7-3-8-14-18)19-15-9-4-10-16-19/h2-16H,1H3/q+1 CH$LINK: CAS 15912-74-0 CH$LINK: INCHIKEY AZFQCTBZOPUVOW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092650.txt b/BAFG/MSBNK-BAFG-CSL2311092650.txt index 3c628cfcdf3..9902ef9a895 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092650.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092650.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCSc1ccc2nc(NC(=O)OC)[nH]c2c1 CH$IUPAC: InChI=1S/C12H15N3O2S/c1-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16) CH$LINK: CAS 54965-21-8 CH$LINK: INCHIKEY HXHWSAZORRCQMX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004711; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; 2-benzimidazolylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092651.txt b/BAFG/MSBNK-BAFG-CSL2311092651.txt index f2119d04e77..4336dd9c917 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092651.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092651.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCSc1ccc2nc(NC(=O)OC)[nH]c2c1 CH$IUPAC: InChI=1S/C12H15N3O2S/c1-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16) CH$LINK: CAS 54965-21-8 CH$LINK: INCHIKEY HXHWSAZORRCQMX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004711; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; 2-benzimidazolylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092652.txt b/BAFG/MSBNK-BAFG-CSL2311092652.txt index 51acd0290d9..895b2f4326b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092652.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092652.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCSc1ccc2nc(NC(=O)OC)[nH]c2c1 CH$IUPAC: InChI=1S/C12H15N3O2S/c1-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16) CH$LINK: CAS 54965-21-8 CH$LINK: INCHIKEY HXHWSAZORRCQMX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004711; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; 2-benzimidazolylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092653.txt b/BAFG/MSBNK-BAFG-CSL2311092653.txt index 31d1fb6fe34..b2189e3428c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092653.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092653.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCSc1ccc2nc(NC(=O)OC)[nH]c2c1 CH$IUPAC: InChI=1S/C12H15N3O2S/c1-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16) CH$LINK: CAS 54965-21-8 CH$LINK: INCHIKEY HXHWSAZORRCQMX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004711; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; 2-benzimidazolylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092654.txt b/BAFG/MSBNK-BAFG-CSL2311092654.txt index f6f29cabf79..ccff8bb5c73 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092654.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092654.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCSc1ccc2nc(NC(=O)OC)[nH]c2c1 CH$IUPAC: InChI=1S/C12H15N3O2S/c1-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16) CH$LINK: CAS 54965-21-8 CH$LINK: INCHIKEY HXHWSAZORRCQMX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004711; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; 2-benzimidazolylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092655.txt b/BAFG/MSBNK-BAFG-CSL2311092655.txt index 202f75660e5..cfb43bb0051 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092655.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092655.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCSc1ccc2nc(NC(=O)OC)[nH]c2c1 CH$IUPAC: InChI=1S/C12H15N3O2S/c1-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16) CH$LINK: CAS 54965-21-8 CH$LINK: INCHIKEY HXHWSAZORRCQMX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004711; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; 2-benzimidazolylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092656.txt b/BAFG/MSBNK-BAFG-CSL2311092656.txt index 4b93b386249..66551151c94 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092656.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092656.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCSc1ccc2nc(NC(=O)OC)[nH]c2c1 CH$IUPAC: InChI=1S/C12H15N3O2S/c1-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16) CH$LINK: CAS 54965-21-8 CH$LINK: INCHIKEY HXHWSAZORRCQMX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004711; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; 2-benzimidazolylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092657.txt b/BAFG/MSBNK-BAFG-CSL2311092657.txt index 84c3d095cfc..eefa0543508 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092657.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092657.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCSc1ccc2nc(NC(=O)OC)[nH]c2c1 CH$IUPAC: InChI=1S/C12H15N3O2S/c1-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16) CH$LINK: CAS 54965-21-8 CH$LINK: INCHIKEY HXHWSAZORRCQMX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004711; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; 2-benzimidazolylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092658.txt b/BAFG/MSBNK-BAFG-CSL2311092658.txt index 4a1c53308b1..d1dc38ea6aa 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092658.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092658.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCSc1ccc2nc(NC(=O)OC)[nH]c2c1 CH$IUPAC: InChI=1S/C12H15N3O2S/c1-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16) CH$LINK: CAS 54965-21-8 CH$LINK: INCHIKEY HXHWSAZORRCQMX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004711; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; 2-benzimidazolylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092659.txt b/BAFG/MSBNK-BAFG-CSL2311092659.txt index 2abef636047..edf44e2b0c8 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092659.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092659.txt @@ -15,6 +15,7 @@ CH$SMILES: S=C1Nc2ccccc2O1 CH$IUPAC: InChI=1S/C7H5NOS/c10-7-8-5-3-1-2-4-6(5)9-7/h1-4H,(H,8,10) CH$LINK: CAS 2382-96-9 CH$LINK: INCHIKEY FLFWJIBUZQARMD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000302; Organic compounds; Organoheterocyclic compounds; Benzoxazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109266.txt b/BAFG/MSBNK-BAFG-CSL231109266.txt index 8957e602a94..8a370fe799c 100644 --- a/BAFG/MSBNK-BAFG-CSL231109266.txt +++ b/BAFG/MSBNK-BAFG-CSL231109266.txt @@ -15,6 +15,7 @@ CH$SMILES: C[P+](c1ccccc1)(c2ccccc2)c3ccccc3 CH$IUPAC: InChI=1S/C19H18P/c1-20(17-11-5-2-6-12-17,18-13-7-3-8-14-18)19-15-9-4-10-16-19/h2-16H,1H3/q+1 CH$LINK: CAS 15912-74-0 CH$LINK: INCHIKEY AZFQCTBZOPUVOW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092660.txt b/BAFG/MSBNK-BAFG-CSL2311092660.txt index 42ff7968e19..bafc680191e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092660.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092660.txt @@ -15,6 +15,7 @@ CH$SMILES: S=C1Nc2ccccc2O1 CH$IUPAC: InChI=1S/C7H5NOS/c10-7-8-5-3-1-2-4-6(5)9-7/h1-4H,(H,8,10) CH$LINK: CAS 2382-96-9 CH$LINK: INCHIKEY FLFWJIBUZQARMD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000302; Organic compounds; Organoheterocyclic compounds; Benzoxazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092661.txt b/BAFG/MSBNK-BAFG-CSL2311092661.txt index cd456771857..154f8316ba2 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092661.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092661.txt @@ -15,6 +15,7 @@ CH$SMILES: S=C1Nc2ccccc2O1 CH$IUPAC: InChI=1S/C7H5NOS/c10-7-8-5-3-1-2-4-6(5)9-7/h1-4H,(H,8,10) CH$LINK: CAS 2382-96-9 CH$LINK: INCHIKEY FLFWJIBUZQARMD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000302; Organic compounds; Organoheterocyclic compounds; Benzoxazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092662.txt b/BAFG/MSBNK-BAFG-CSL2311092662.txt index f1e719d8260..d3870cb709c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092662.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092662.txt @@ -15,6 +15,7 @@ CH$SMILES: S=C1Nc2ccccc2O1 CH$IUPAC: InChI=1S/C7H5NOS/c10-7-8-5-3-1-2-4-6(5)9-7/h1-4H,(H,8,10) CH$LINK: CAS 2382-96-9 CH$LINK: INCHIKEY FLFWJIBUZQARMD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000302; Organic compounds; Organoheterocyclic compounds; Benzoxazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092663.txt b/BAFG/MSBNK-BAFG-CSL2311092663.txt index e5f32b83490..56338a05ebd 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092663.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092663.txt @@ -15,6 +15,7 @@ CH$SMILES: S=C1Nc2ccccc2O1 CH$IUPAC: InChI=1S/C7H5NOS/c10-7-8-5-3-1-2-4-6(5)9-7/h1-4H,(H,8,10) CH$LINK: CAS 2382-96-9 CH$LINK: INCHIKEY FLFWJIBUZQARMD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000302; Organic compounds; Organoheterocyclic compounds; Benzoxazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092664.txt b/BAFG/MSBNK-BAFG-CSL2311092664.txt index d3fc94738e0..8dc5ff49d86 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092664.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092664.txt @@ -15,6 +15,7 @@ CH$SMILES: S=C1Nc2ccccc2O1 CH$IUPAC: InChI=1S/C7H5NOS/c10-7-8-5-3-1-2-4-6(5)9-7/h1-4H,(H,8,10) CH$LINK: CAS 2382-96-9 CH$LINK: INCHIKEY FLFWJIBUZQARMD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000302; Organic compounds; Organoheterocyclic compounds; Benzoxazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092665.txt b/BAFG/MSBNK-BAFG-CSL2311092665.txt index 2adbe98f470..6628de2f85c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092665.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092665.txt @@ -15,6 +15,7 @@ CH$SMILES: S=C1Nc2ccccc2O1 CH$IUPAC: InChI=1S/C7H5NOS/c10-7-8-5-3-1-2-4-6(5)9-7/h1-4H,(H,8,10) CH$LINK: CAS 2382-96-9 CH$LINK: INCHIKEY FLFWJIBUZQARMD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000302; Organic compounds; Organoheterocyclic compounds; Benzoxazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092666.txt b/BAFG/MSBNK-BAFG-CSL2311092666.txt index 7c789cdecdf..96e0f827457 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092666.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092666.txt @@ -15,6 +15,7 @@ CH$SMILES: S=C1Nc2ccccc2O1 CH$IUPAC: InChI=1S/C7H5NOS/c10-7-8-5-3-1-2-4-6(5)9-7/h1-4H,(H,8,10) CH$LINK: CAS 2382-96-9 CH$LINK: INCHIKEY FLFWJIBUZQARMD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000302; Organic compounds; Organoheterocyclic compounds; Benzoxazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092667.txt b/BAFG/MSBNK-BAFG-CSL2311092667.txt index 5c0317d81df..ddf5319c540 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092667.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092667.txt @@ -15,6 +15,7 @@ CH$SMILES: S=C1Nc2ccccc2O1 CH$IUPAC: InChI=1S/C7H5NOS/c10-7-8-5-3-1-2-4-6(5)9-7/h1-4H,(H,8,10) CH$LINK: CAS 2382-96-9 CH$LINK: INCHIKEY FLFWJIBUZQARMD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000302; Organic compounds; Organoheterocyclic compounds; Benzoxazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092668.txt b/BAFG/MSBNK-BAFG-CSL2311092668.txt index e26e6813af6..6ca61c453ab 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092668.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092668.txt @@ -15,6 +15,7 @@ CH$SMILES: S=C1Nc2ccccc2O1 CH$IUPAC: InChI=1S/C7H5NOS/c10-7-8-5-3-1-2-4-6(5)9-7/h1-4H,(H,8,10) CH$LINK: CAS 2382-96-9 CH$LINK: INCHIKEY FLFWJIBUZQARMD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000302; Organic compounds; Organoheterocyclic compounds; Benzoxazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092669.txt b/BAFG/MSBNK-BAFG-CSL2311092669.txt index 40977bc310f..84cd87d1ff7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092669.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092669.txt @@ -15,6 +15,7 @@ CH$SMILES: S=C1Nc2ccccc2O1 CH$IUPAC: InChI=1S/C7H5NOS/c10-7-8-5-3-1-2-4-6(5)9-7/h1-4H,(H,8,10) CH$LINK: CAS 2382-96-9 CH$LINK: INCHIKEY FLFWJIBUZQARMD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000302; Organic compounds; Organoheterocyclic compounds; Benzoxazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109267.txt b/BAFG/MSBNK-BAFG-CSL231109267.txt index d4ef3660a4f..6d9112cebe5 100644 --- a/BAFG/MSBNK-BAFG-CSL231109267.txt +++ b/BAFG/MSBNK-BAFG-CSL231109267.txt @@ -15,6 +15,7 @@ CH$SMILES: C[P+](c1ccccc1)(c2ccccc2)c3ccccc3 CH$IUPAC: InChI=1S/C19H18P/c1-20(17-11-5-2-6-12-17,18-13-7-3-8-14-18)19-15-9-4-10-16-19/h2-16H,1H3/q+1 CH$LINK: CAS 15912-74-0 CH$LINK: INCHIKEY AZFQCTBZOPUVOW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092670.txt b/BAFG/MSBNK-BAFG-CSL2311092670.txt index 8b379f113bc..acbf6cfbb1e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092670.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092670.txt @@ -15,6 +15,7 @@ CH$SMILES: S=C1Nc2ccccc2O1 CH$IUPAC: InChI=1S/C7H5NOS/c10-7-8-5-3-1-2-4-6(5)9-7/h1-4H,(H,8,10) CH$LINK: CAS 2382-96-9 CH$LINK: INCHIKEY FLFWJIBUZQARMD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000302; Organic compounds; Organoheterocyclic compounds; Benzoxazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092671.txt b/BAFG/MSBNK-BAFG-CSL2311092671.txt index 4aaa17ef517..33a209eb9c1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092671.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092671.txt @@ -15,6 +15,7 @@ CH$SMILES: S=C1Nc2ccccc2O1 CH$IUPAC: InChI=1S/C7H5NOS/c10-7-8-5-3-1-2-4-6(5)9-7/h1-4H,(H,8,10) CH$LINK: CAS 2382-96-9 CH$LINK: INCHIKEY FLFWJIBUZQARMD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000302; Organic compounds; Organoheterocyclic compounds; Benzoxazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092672.txt b/BAFG/MSBNK-BAFG-CSL2311092672.txt index 6ea936a6f56..64db7b4f21c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092672.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092672.txt @@ -15,6 +15,7 @@ CH$SMILES: S=C1Nc2ccccc2O1 CH$IUPAC: InChI=1S/C7H5NOS/c10-7-8-5-3-1-2-4-6(5)9-7/h1-4H,(H,8,10) CH$LINK: CAS 2382-96-9 CH$LINK: INCHIKEY FLFWJIBUZQARMD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000302; Organic compounds; Organoheterocyclic compounds; Benzoxazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092673.txt b/BAFG/MSBNK-BAFG-CSL2311092673.txt index 384c9bcca1d..5f862efff97 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092673.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092673.txt @@ -15,6 +15,7 @@ CH$SMILES: S=C1Nc2ccccc2O1 CH$IUPAC: InChI=1S/C7H5NOS/c10-7-8-5-3-1-2-4-6(5)9-7/h1-4H,(H,8,10) CH$LINK: CAS 2382-96-9 CH$LINK: INCHIKEY FLFWJIBUZQARMD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000302; Organic compounds; Organoheterocyclic compounds; Benzoxazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092674.txt b/BAFG/MSBNK-BAFG-CSL2311092674.txt index e0aea1f5815..b965cdb4ec6 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092674.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092674.txt @@ -15,6 +15,7 @@ CH$SMILES: S=C1Nc2ccccc2O1 CH$IUPAC: InChI=1S/C7H5NOS/c10-7-8-5-3-1-2-4-6(5)9-7/h1-4H,(H,8,10) CH$LINK: CAS 2382-96-9 CH$LINK: INCHIKEY FLFWJIBUZQARMD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000302; Organic compounds; Organoheterocyclic compounds; Benzoxazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092675.txt b/BAFG/MSBNK-BAFG-CSL2311092675.txt index 8c46d3c7ebf..9f483f44d31 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092675.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092675.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC1=CC=CC(=C1N(C(C)COC)C(=O)CS(=O)(=O)O)C CH$IUPAC: InChI=1S/C15H23NO5S/c1-5-13-8-6-7-11(2)15(13)16(12(3)9-21-4)14(17)10-22(18,19)20/h6-8,12H,5,9-10H2,1-4H3,(H,18,19,20) CH$LINK: CAS 171118-09-5 CH$LINK: INCHIKEY CIGKZVUEZXGYSV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092676.txt b/BAFG/MSBNK-BAFG-CSL2311092676.txt index 04c051ff437..ecf0ade50b0 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092676.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092676.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC1=CC=CC(=C1N(C(C)COC)C(=O)CS(=O)(=O)O)C CH$IUPAC: InChI=1S/C15H23NO5S/c1-5-13-8-6-7-11(2)15(13)16(12(3)9-21-4)14(17)10-22(18,19)20/h6-8,12H,5,9-10H2,1-4H3,(H,18,19,20) CH$LINK: CAS 171118-09-5 CH$LINK: INCHIKEY CIGKZVUEZXGYSV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092677.txt b/BAFG/MSBNK-BAFG-CSL2311092677.txt index f06eac86228..17890edc4dd 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092677.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092677.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC1=CC=CC(=C1N(C(C)COC)C(=O)CS(=O)(=O)O)C CH$IUPAC: InChI=1S/C15H23NO5S/c1-5-13-8-6-7-11(2)15(13)16(12(3)9-21-4)14(17)10-22(18,19)20/h6-8,12H,5,9-10H2,1-4H3,(H,18,19,20) CH$LINK: CAS 171118-09-5 CH$LINK: INCHIKEY CIGKZVUEZXGYSV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092678.txt b/BAFG/MSBNK-BAFG-CSL2311092678.txt index 28f7e58c8f0..10b3643ee11 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092678.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092678.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC1=CC=CC(=C1N(C(C)COC)C(=O)CS(=O)(=O)O)C CH$IUPAC: InChI=1S/C15H23NO5S/c1-5-13-8-6-7-11(2)15(13)16(12(3)9-21-4)14(17)10-22(18,19)20/h6-8,12H,5,9-10H2,1-4H3,(H,18,19,20) CH$LINK: CAS 171118-09-5 CH$LINK: INCHIKEY CIGKZVUEZXGYSV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092679.txt b/BAFG/MSBNK-BAFG-CSL2311092679.txt index a75e47c555e..0c30d7d775e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092679.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092679.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC1=CC=CC(=C1N(C(C)COC)C(=O)CS(=O)(=O)O)C CH$IUPAC: InChI=1S/C15H23NO5S/c1-5-13-8-6-7-11(2)15(13)16(12(3)9-21-4)14(17)10-22(18,19)20/h6-8,12H,5,9-10H2,1-4H3,(H,18,19,20) CH$LINK: CAS 171118-09-5 CH$LINK: INCHIKEY CIGKZVUEZXGYSV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109268.txt b/BAFG/MSBNK-BAFG-CSL231109268.txt index 43ff02eccd3..16d54bfc0fd 100644 --- a/BAFG/MSBNK-BAFG-CSL231109268.txt +++ b/BAFG/MSBNK-BAFG-CSL231109268.txt @@ -15,6 +15,7 @@ CH$SMILES: C[P+](c1ccccc1)(c2ccccc2)c3ccccc3 CH$IUPAC: InChI=1S/C19H18P/c1-20(17-11-5-2-6-12-17,18-13-7-3-8-14-18)19-15-9-4-10-16-19/h2-16H,1H3/q+1 CH$LINK: CAS 15912-74-0 CH$LINK: INCHIKEY AZFQCTBZOPUVOW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092680.txt b/BAFG/MSBNK-BAFG-CSL2311092680.txt index a760f6a9eb8..8261b9164e8 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092680.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092680.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC1=CC=CC(=C1N(C(C)COC)C(=O)CS(=O)(=O)O)C CH$IUPAC: InChI=1S/C15H23NO5S/c1-5-13-8-6-7-11(2)15(13)16(12(3)9-21-4)14(17)10-22(18,19)20/h6-8,12H,5,9-10H2,1-4H3,(H,18,19,20) CH$LINK: CAS 171118-09-5 CH$LINK: INCHIKEY CIGKZVUEZXGYSV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092681.txt b/BAFG/MSBNK-BAFG-CSL2311092681.txt index c6ecf568276..525ce2d3f2d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092681.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092681.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC1=CC=CC(=C1N(C(C)COC)C(=O)CS(=O)(=O)O)C CH$IUPAC: InChI=1S/C15H23NO5S/c1-5-13-8-6-7-11(2)15(13)16(12(3)9-21-4)14(17)10-22(18,19)20/h6-8,12H,5,9-10H2,1-4H3,(H,18,19,20) CH$LINK: CAS 171118-09-5 CH$LINK: INCHIKEY CIGKZVUEZXGYSV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092682.txt b/BAFG/MSBNK-BAFG-CSL2311092682.txt index fd4a3e4850d..107f636cf6a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092682.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092682.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC1=CC=CC(=C1N(C(C)COC)C(=O)CS(=O)(=O)O)C CH$IUPAC: InChI=1S/C15H23NO5S/c1-5-13-8-6-7-11(2)15(13)16(12(3)9-21-4)14(17)10-22(18,19)20/h6-8,12H,5,9-10H2,1-4H3,(H,18,19,20) CH$LINK: CAS 171118-09-5 CH$LINK: INCHIKEY CIGKZVUEZXGYSV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092683.txt b/BAFG/MSBNK-BAFG-CSL2311092683.txt index b83e56b81da..fc5923ad7ae 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092683.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092683.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC1=CC=CC(=C1N(C(C)COC)C(=O)CS(=O)(=O)O)C CH$IUPAC: InChI=1S/C15H23NO5S/c1-5-13-8-6-7-11(2)15(13)16(12(3)9-21-4)14(17)10-22(18,19)20/h6-8,12H,5,9-10H2,1-4H3,(H,18,19,20) CH$LINK: CAS 171118-09-5 CH$LINK: INCHIKEY CIGKZVUEZXGYSV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092684.txt b/BAFG/MSBNK-BAFG-CSL2311092684.txt index 2fea239a6ac..2c4741e9823 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092684.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092684.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC1=CC=CC(=C1N(C(C)COC)C(=O)CS(=O)(=O)O)C CH$IUPAC: InChI=1S/C15H23NO5S/c1-5-13-8-6-7-11(2)15(13)16(12(3)9-21-4)14(17)10-22(18,19)20/h6-8,12H,5,9-10H2,1-4H3,(H,18,19,20) CH$LINK: CAS 171118-09-5 CH$LINK: INCHIKEY CIGKZVUEZXGYSV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092685.txt b/BAFG/MSBNK-BAFG-CSL2311092685.txt index a03f6f75b41..882a2048510 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092685.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092685.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC1=CC=CC(=C1N(C(C)COC)C(=O)CS(=O)(=O)O)C CH$IUPAC: InChI=1S/C15H23NO5S/c1-5-13-8-6-7-11(2)15(13)16(12(3)9-21-4)14(17)10-22(18,19)20/h6-8,12H,5,9-10H2,1-4H3,(H,18,19,20) CH$LINK: CAS 171118-09-5 CH$LINK: INCHIKEY CIGKZVUEZXGYSV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092686.txt b/BAFG/MSBNK-BAFG-CSL2311092686.txt index 0dc19b7aeb4..62112ada48a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092686.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092686.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC1=CC=CC(=C1N(C(C)COC)C(=O)CS(=O)(=O)O)C CH$IUPAC: InChI=1S/C15H23NO5S/c1-5-13-8-6-7-11(2)15(13)16(12(3)9-21-4)14(17)10-22(18,19)20/h6-8,12H,5,9-10H2,1-4H3,(H,18,19,20) CH$LINK: CAS 171118-09-5 CH$LINK: INCHIKEY CIGKZVUEZXGYSV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092687.txt b/BAFG/MSBNK-BAFG-CSL2311092687.txt index 162ced1c1e5..9577c26f00a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092687.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092687.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC1=CC=CC(=C1N(C(C)COC)C(=O)CS(=O)(=O)O)C CH$IUPAC: InChI=1S/C15H23NO5S/c1-5-13-8-6-7-11(2)15(13)16(12(3)9-21-4)14(17)10-22(18,19)20/h6-8,12H,5,9-10H2,1-4H3,(H,18,19,20) CH$LINK: CAS 171118-09-5 CH$LINK: INCHIKEY CIGKZVUEZXGYSV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092688.txt b/BAFG/MSBNK-BAFG-CSL2311092688.txt index aec7dc32a5a..bde0c376ce5 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092688.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092688.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC1=CC=CC(=C1N(C(C)COC)C(=O)CS(=O)(=O)O)C CH$IUPAC: InChI=1S/C15H23NO5S/c1-5-13-8-6-7-11(2)15(13)16(12(3)9-21-4)14(17)10-22(18,19)20/h6-8,12H,5,9-10H2,1-4H3,(H,18,19,20) CH$LINK: CAS 171118-09-5 CH$LINK: INCHIKEY CIGKZVUEZXGYSV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092689.txt b/BAFG/MSBNK-BAFG-CSL2311092689.txt index eac919cb2cd..4b2cbad6002 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092689.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092689.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC1=CC=CC(=C1N(C(C)COC)C(=O)CS(=O)(=O)O)C CH$IUPAC: InChI=1S/C15H23NO5S/c1-5-13-8-6-7-11(2)15(13)16(12(3)9-21-4)14(17)10-22(18,19)20/h6-8,12H,5,9-10H2,1-4H3,(H,18,19,20) CH$LINK: CAS 171118-09-5 CH$LINK: INCHIKEY CIGKZVUEZXGYSV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109269.txt b/BAFG/MSBNK-BAFG-CSL231109269.txt index af1e92b1df7..bc3387846f2 100644 --- a/BAFG/MSBNK-BAFG-CSL231109269.txt +++ b/BAFG/MSBNK-BAFG-CSL231109269.txt @@ -15,6 +15,7 @@ CH$SMILES: C[P+](c1ccccc1)(c2ccccc2)c3ccccc3 CH$IUPAC: InChI=1S/C19H18P/c1-20(17-11-5-2-6-12-17,18-13-7-3-8-14-18)19-15-9-4-10-16-19/h2-16H,1H3/q+1 CH$LINK: CAS 15912-74-0 CH$LINK: INCHIKEY AZFQCTBZOPUVOW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092690.txt b/BAFG/MSBNK-BAFG-CSL2311092690.txt index ad31a631055..0fd98f3a2c5 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092690.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092690.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC1=CC=CC(=C1N(C(C)COC)C(=O)CS(=O)(=O)O)C CH$IUPAC: InChI=1S/C15H23NO5S/c1-5-13-8-6-7-11(2)15(13)16(12(3)9-21-4)14(17)10-22(18,19)20/h6-8,12H,5,9-10H2,1-4H3,(H,18,19,20) CH$LINK: CAS 171118-09-5 CH$LINK: INCHIKEY CIGKZVUEZXGYSV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092691.txt b/BAFG/MSBNK-BAFG-CSL2311092691.txt index c53f2afd46e..21f9ca3d94b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092691.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092691.txt @@ -15,6 +15,7 @@ CH$SMILES: NC(Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1)C(O)=O CH$IUPAC: InChI=1S/C15H13I2NO4/c16-11-5-8(7-13(18)15(20)21)6-12(17)14(11)22-10-3-1-9(19)2-4-10/h1-6,13,19H,7,18H2,(H,20,21) CH$LINK: CAS 1041-01-6 CH$LINK: INCHIKEY ZHSOTLOTTDYIIK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092692.txt b/BAFG/MSBNK-BAFG-CSL2311092692.txt index 22c52ddbefa..ad6d78b8811 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092692.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092692.txt @@ -15,6 +15,7 @@ CH$SMILES: NC(Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1)C(O)=O CH$IUPAC: InChI=1S/C15H13I2NO4/c16-11-5-8(7-13(18)15(20)21)6-12(17)14(11)22-10-3-1-9(19)2-4-10/h1-6,13,19H,7,18H2,(H,20,21) CH$LINK: CAS 1041-01-6 CH$LINK: INCHIKEY ZHSOTLOTTDYIIK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092693.txt b/BAFG/MSBNK-BAFG-CSL2311092693.txt index 4c24ce1742e..22c51d966ba 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092693.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092693.txt @@ -15,6 +15,7 @@ CH$SMILES: NC(Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1)C(O)=O CH$IUPAC: InChI=1S/C15H13I2NO4/c16-11-5-8(7-13(18)15(20)21)6-12(17)14(11)22-10-3-1-9(19)2-4-10/h1-6,13,19H,7,18H2,(H,20,21) CH$LINK: CAS 1041-01-6 CH$LINK: INCHIKEY ZHSOTLOTTDYIIK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092694.txt b/BAFG/MSBNK-BAFG-CSL2311092694.txt index 316a6fde921..bbbd72e9a72 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092694.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092694.txt @@ -15,6 +15,7 @@ CH$SMILES: NC(Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1)C(O)=O CH$IUPAC: InChI=1S/C15H13I2NO4/c16-11-5-8(7-13(18)15(20)21)6-12(17)14(11)22-10-3-1-9(19)2-4-10/h1-6,13,19H,7,18H2,(H,20,21) CH$LINK: CAS 1041-01-6 CH$LINK: INCHIKEY ZHSOTLOTTDYIIK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092695.txt b/BAFG/MSBNK-BAFG-CSL2311092695.txt index 364ba5d3999..96021f986f7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092695.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092695.txt @@ -15,6 +15,7 @@ CH$SMILES: NC(Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1)C(O)=O CH$IUPAC: InChI=1S/C15H13I2NO4/c16-11-5-8(7-13(18)15(20)21)6-12(17)14(11)22-10-3-1-9(19)2-4-10/h1-6,13,19H,7,18H2,(H,20,21) CH$LINK: CAS 1041-01-6 CH$LINK: INCHIKEY ZHSOTLOTTDYIIK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092696.txt b/BAFG/MSBNK-BAFG-CSL2311092696.txt index 403971ab578..88e59b948df 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092696.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092696.txt @@ -15,6 +15,7 @@ CH$SMILES: NC(Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1)C(O)=O CH$IUPAC: InChI=1S/C15H13I2NO4/c16-11-5-8(7-13(18)15(20)21)6-12(17)14(11)22-10-3-1-9(19)2-4-10/h1-6,13,19H,7,18H2,(H,20,21) CH$LINK: CAS 1041-01-6 CH$LINK: INCHIKEY ZHSOTLOTTDYIIK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092697.txt b/BAFG/MSBNK-BAFG-CSL2311092697.txt index 74a20c1c6a6..36e97e42456 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092697.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092697.txt @@ -15,6 +15,7 @@ CH$SMILES: NC(Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1)C(O)=O CH$IUPAC: InChI=1S/C15H13I2NO4/c16-11-5-8(7-13(18)15(20)21)6-12(17)14(11)22-10-3-1-9(19)2-4-10/h1-6,13,19H,7,18H2,(H,20,21) CH$LINK: CAS 1041-01-6 CH$LINK: INCHIKEY ZHSOTLOTTDYIIK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092698.txt b/BAFG/MSBNK-BAFG-CSL2311092698.txt index 9bab116c823..8f32eb7a5cc 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092698.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092698.txt @@ -15,6 +15,7 @@ CH$SMILES: NC(Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1)C(O)=O CH$IUPAC: InChI=1S/C15H13I2NO4/c16-11-5-8(7-13(18)15(20)21)6-12(17)14(11)22-10-3-1-9(19)2-4-10/h1-6,13,19H,7,18H2,(H,20,21) CH$LINK: CAS 1041-01-6 CH$LINK: INCHIKEY ZHSOTLOTTDYIIK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092699.txt b/BAFG/MSBNK-BAFG-CSL2311092699.txt index 7ad8576cf94..6bf26738f41 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092699.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092699.txt @@ -15,6 +15,7 @@ CH$SMILES: NC(Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1)C(O)=O CH$IUPAC: InChI=1S/C15H13I2NO4/c16-11-5-8(7-13(18)15(20)21)6-12(17)14(11)22-10-3-1-9(19)2-4-10/h1-6,13,19H,7,18H2,(H,20,21) CH$LINK: CAS 1041-01-6 CH$LINK: INCHIKEY ZHSOTLOTTDYIIK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23110927.txt b/BAFG/MSBNK-BAFG-CSL23110927.txt index 7b390149a89..c1e044cfb02 100644 --- a/BAFG/MSBNK-BAFG-CSL23110927.txt +++ b/BAFG/MSBNK-BAFG-CSL23110927.txt @@ -14,6 +14,7 @@ CH$SMILES: O=C(C[N+](C)(CC1=CC=CC=C1)C)NCCCCCCCCCCCCCCCC CH$IUPAC: InChI=1S/C27H48N2O/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-28-27(30)25-29(2,3)24-26-21-18-17-19-22-26/h17-19,21-22H,4-16,20,23-25H2,1-3H3/p+1 CH$LINK: CAS 194874-48-1 CH$LINK: INCHIKEY JPYMIDLPHIHRNY-UHFFFAOYSA-O +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109270.txt b/BAFG/MSBNK-BAFG-CSL231109270.txt index 99b315ea35b..1615cf23402 100644 --- a/BAFG/MSBNK-BAFG-CSL231109270.txt +++ b/BAFG/MSBNK-BAFG-CSL231109270.txt @@ -15,6 +15,7 @@ CH$SMILES: C[P+](c1ccccc1)(c2ccccc2)c3ccccc3 CH$IUPAC: InChI=1S/C19H18P/c1-20(17-11-5-2-6-12-17,18-13-7-3-8-14-18)19-15-9-4-10-16-19/h2-16H,1H3/q+1 CH$LINK: CAS 15912-74-0 CH$LINK: INCHIKEY AZFQCTBZOPUVOW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092700.txt b/BAFG/MSBNK-BAFG-CSL2311092700.txt index 28b1c5c03f1..e43dd1e02ba 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092700.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092700.txt @@ -15,6 +15,7 @@ CH$SMILES: NC(Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1)C(O)=O CH$IUPAC: InChI=1S/C15H13I2NO4/c16-11-5-8(7-13(18)15(20)21)6-12(17)14(11)22-10-3-1-9(19)2-4-10/h1-6,13,19H,7,18H2,(H,20,21) CH$LINK: CAS 1041-01-6 CH$LINK: INCHIKEY ZHSOTLOTTDYIIK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092701.txt b/BAFG/MSBNK-BAFG-CSL2311092701.txt index da0b2afa8b6..04ff9bbadad 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092701.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092701.txt @@ -15,6 +15,7 @@ CH$SMILES: NC(Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1)C(O)=O CH$IUPAC: InChI=1S/C15H13I2NO4/c16-11-5-8(7-13(18)15(20)21)6-12(17)14(11)22-10-3-1-9(19)2-4-10/h1-6,13,19H,7,18H2,(H,20,21) CH$LINK: CAS 1041-01-6 CH$LINK: INCHIKEY ZHSOTLOTTDYIIK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092702.txt b/BAFG/MSBNK-BAFG-CSL2311092702.txt index e567625b881..347c9df3797 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092702.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092702.txt @@ -15,6 +15,7 @@ CH$SMILES: NC(Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1)C(O)=O CH$IUPAC: InChI=1S/C15H13I2NO4/c16-11-5-8(7-13(18)15(20)21)6-12(17)14(11)22-10-3-1-9(19)2-4-10/h1-6,13,19H,7,18H2,(H,20,21) CH$LINK: CAS 1041-01-6 CH$LINK: INCHIKEY ZHSOTLOTTDYIIK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092703.txt b/BAFG/MSBNK-BAFG-CSL2311092703.txt index 24355661cf0..5d86c016e33 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092703.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092703.txt @@ -15,6 +15,7 @@ CH$SMILES: NC(Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1)C(O)=O CH$IUPAC: InChI=1S/C15H13I2NO4/c16-11-5-8(7-13(18)15(20)21)6-12(17)14(11)22-10-3-1-9(19)2-4-10/h1-6,13,19H,7,18H2,(H,20,21) CH$LINK: CAS 1041-01-6 CH$LINK: INCHIKEY ZHSOTLOTTDYIIK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092704.txt b/BAFG/MSBNK-BAFG-CSL2311092704.txt index 67960e60299..70d92b83a96 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092704.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092704.txt @@ -15,6 +15,7 @@ CH$SMILES: NC(Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1)C(O)=O CH$IUPAC: InChI=1S/C15H13I2NO4/c16-11-5-8(7-13(18)15(20)21)6-12(17)14(11)22-10-3-1-9(19)2-4-10/h1-6,13,19H,7,18H2,(H,20,21) CH$LINK: CAS 1041-01-6 CH$LINK: INCHIKEY ZHSOTLOTTDYIIK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092705.txt b/BAFG/MSBNK-BAFG-CSL2311092705.txt index 05d102eeb7a..a21de18f8ef 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092705.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092705.txt @@ -15,6 +15,7 @@ CH$SMILES: NC(Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1)C(O)=O CH$IUPAC: InChI=1S/C15H13I2NO4/c16-11-5-8(7-13(18)15(20)21)6-12(17)14(11)22-10-3-1-9(19)2-4-10/h1-6,13,19H,7,18H2,(H,20,21) CH$LINK: CAS 1041-01-6 CH$LINK: INCHIKEY ZHSOTLOTTDYIIK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092706.txt b/BAFG/MSBNK-BAFG-CSL2311092706.txt index 78349459c6f..9b74af6e46f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092706.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092706.txt @@ -15,6 +15,7 @@ CH$SMILES: NC(Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1)C(O)=O CH$IUPAC: InChI=1S/C15H13I2NO4/c16-11-5-8(7-13(18)15(20)21)6-12(17)14(11)22-10-3-1-9(19)2-4-10/h1-6,13,19H,7,18H2,(H,20,21) CH$LINK: CAS 1041-01-6 CH$LINK: INCHIKEY ZHSOTLOTTDYIIK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092707.txt b/BAFG/MSBNK-BAFG-CSL2311092707.txt index 8d4a29f3cd5..97ae30084e1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092707.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092707.txt @@ -15,6 +15,7 @@ CH$SMILES: N[S](=O)(=O)c1cc2c(NCN[S]2(=O)=O)cc1Cl CH$IUPAC: InChI=1S/C7H8ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-2,10-11H,3H2,(H2,9,12,13) CH$LINK: CAS 58-93-5 CH$LINK: INCHIKEY JZUFKLXOESDKRF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000308; Organic compounds; Organoheterocyclic compounds; Thiadiazines; Benzothiadiazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092708.txt b/BAFG/MSBNK-BAFG-CSL2311092708.txt index 4ff93b277c5..ae237c5e5f9 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092708.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092708.txt @@ -15,6 +15,7 @@ CH$SMILES: N[S](=O)(=O)c1cc2c(NCN[S]2(=O)=O)cc1Cl CH$IUPAC: InChI=1S/C7H8ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-2,10-11H,3H2,(H2,9,12,13) CH$LINK: CAS 58-93-5 CH$LINK: INCHIKEY JZUFKLXOESDKRF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000308; Organic compounds; Organoheterocyclic compounds; Thiadiazines; Benzothiadiazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092709.txt b/BAFG/MSBNK-BAFG-CSL2311092709.txt index 192ded490d3..5992d66f601 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092709.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092709.txt @@ -15,6 +15,7 @@ CH$SMILES: N[S](=O)(=O)c1cc2c(NCN[S]2(=O)=O)cc1Cl CH$IUPAC: InChI=1S/C7H8ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-2,10-11H,3H2,(H2,9,12,13) CH$LINK: CAS 58-93-5 CH$LINK: INCHIKEY JZUFKLXOESDKRF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000308; Organic compounds; Organoheterocyclic compounds; Thiadiazines; Benzothiadiazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109271.txt b/BAFG/MSBNK-BAFG-CSL231109271.txt index 683b13d9e09..36de3f90578 100644 --- a/BAFG/MSBNK-BAFG-CSL231109271.txt +++ b/BAFG/MSBNK-BAFG-CSL231109271.txt @@ -15,6 +15,7 @@ CH$SMILES: C[P+](c1ccccc1)(c2ccccc2)c3ccccc3 CH$IUPAC: InChI=1S/C19H18P/c1-20(17-11-5-2-6-12-17,18-13-7-3-8-14-18)19-15-9-4-10-16-19/h2-16H,1H3/q+1 CH$LINK: CAS 15912-74-0 CH$LINK: INCHIKEY AZFQCTBZOPUVOW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092710.txt b/BAFG/MSBNK-BAFG-CSL2311092710.txt index 46e07b182b2..c10411f0b9c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092710.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092710.txt @@ -15,6 +15,7 @@ CH$SMILES: N[S](=O)(=O)c1cc2c(NCN[S]2(=O)=O)cc1Cl CH$IUPAC: InChI=1S/C7H8ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-2,10-11H,3H2,(H2,9,12,13) CH$LINK: CAS 58-93-5 CH$LINK: INCHIKEY JZUFKLXOESDKRF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000308; Organic compounds; Organoheterocyclic compounds; Thiadiazines; Benzothiadiazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092711.txt b/BAFG/MSBNK-BAFG-CSL2311092711.txt index b15c73d94a6..7320b4d40e1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092711.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092711.txt @@ -15,6 +15,7 @@ CH$SMILES: N[S](=O)(=O)c1cc2c(NCN[S]2(=O)=O)cc1Cl CH$IUPAC: InChI=1S/C7H8ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-2,10-11H,3H2,(H2,9,12,13) CH$LINK: CAS 58-93-5 CH$LINK: INCHIKEY JZUFKLXOESDKRF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000308; Organic compounds; Organoheterocyclic compounds; Thiadiazines; Benzothiadiazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092712.txt b/BAFG/MSBNK-BAFG-CSL2311092712.txt index 1cc6f941764..4dae70a0032 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092712.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092712.txt @@ -15,6 +15,7 @@ CH$SMILES: N[S](=O)(=O)c1cc2c(NCN[S]2(=O)=O)cc1Cl CH$IUPAC: InChI=1S/C7H8ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-2,10-11H,3H2,(H2,9,12,13) CH$LINK: CAS 58-93-5 CH$LINK: INCHIKEY JZUFKLXOESDKRF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000308; Organic compounds; Organoheterocyclic compounds; Thiadiazines; Benzothiadiazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092713.txt b/BAFG/MSBNK-BAFG-CSL2311092713.txt index 56537ff595a..fc4ac69ac4e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092713.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092713.txt @@ -15,6 +15,7 @@ CH$SMILES: N[S](=O)(=O)c1cc2c(NCN[S]2(=O)=O)cc1Cl CH$IUPAC: InChI=1S/C7H8ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-2,10-11H,3H2,(H2,9,12,13) CH$LINK: CAS 58-93-5 CH$LINK: INCHIKEY JZUFKLXOESDKRF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000308; Organic compounds; Organoheterocyclic compounds; Thiadiazines; Benzothiadiazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092714.txt b/BAFG/MSBNK-BAFG-CSL2311092714.txt index 26ab55beca6..efeefaf8600 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092714.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092714.txt @@ -15,6 +15,7 @@ CH$SMILES: N[S](=O)(=O)c1cc2c(NCN[S]2(=O)=O)cc1Cl CH$IUPAC: InChI=1S/C7H8ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-2,10-11H,3H2,(H2,9,12,13) CH$LINK: CAS 58-93-5 CH$LINK: INCHIKEY JZUFKLXOESDKRF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000308; Organic compounds; Organoheterocyclic compounds; Thiadiazines; Benzothiadiazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092715.txt b/BAFG/MSBNK-BAFG-CSL2311092715.txt index 652a3db5e9e..2657cad4079 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092715.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092715.txt @@ -15,6 +15,7 @@ CH$SMILES: N[S](=O)(=O)c1cc2c(NCN[S]2(=O)=O)cc1Cl CH$IUPAC: InChI=1S/C7H8ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-2,10-11H,3H2,(H2,9,12,13) CH$LINK: CAS 58-93-5 CH$LINK: INCHIKEY JZUFKLXOESDKRF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000308; Organic compounds; Organoheterocyclic compounds; Thiadiazines; Benzothiadiazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092716.txt b/BAFG/MSBNK-BAFG-CSL2311092716.txt index dc337d48863..879cefaa80d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092716.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092716.txt @@ -15,6 +15,7 @@ CH$SMILES: N[S](=O)(=O)c1cc2c(NCN[S]2(=O)=O)cc1Cl CH$IUPAC: InChI=1S/C7H8ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-2,10-11H,3H2,(H2,9,12,13) CH$LINK: CAS 58-93-5 CH$LINK: INCHIKEY JZUFKLXOESDKRF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000308; Organic compounds; Organoheterocyclic compounds; Thiadiazines; Benzothiadiazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092717.txt b/BAFG/MSBNK-BAFG-CSL2311092717.txt index 98fb93a6636..dd0c4442c21 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092717.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092717.txt @@ -15,6 +15,7 @@ CH$SMILES: N[S](=O)(=O)c1cc2c(NCN[S]2(=O)=O)cc1Cl CH$IUPAC: InChI=1S/C7H8ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-2,10-11H,3H2,(H2,9,12,13) CH$LINK: CAS 58-93-5 CH$LINK: INCHIKEY JZUFKLXOESDKRF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000308; Organic compounds; Organoheterocyclic compounds; Thiadiazines; Benzothiadiazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092718.txt b/BAFG/MSBNK-BAFG-CSL2311092718.txt index baf0e0d0af0..0461ca8e93c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092718.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092718.txt @@ -15,6 +15,7 @@ CH$SMILES: N[S](=O)(=O)c1cc2c(NCN[S]2(=O)=O)cc1Cl CH$IUPAC: InChI=1S/C7H8ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-2,10-11H,3H2,(H2,9,12,13) CH$LINK: CAS 58-93-5 CH$LINK: INCHIKEY JZUFKLXOESDKRF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000308; Organic compounds; Organoheterocyclic compounds; Thiadiazines; Benzothiadiazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092719.txt b/BAFG/MSBNK-BAFG-CSL2311092719.txt index 74d221284cf..65d8212cfb0 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092719.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092719.txt @@ -15,6 +15,7 @@ CH$SMILES: N[S](=O)(=O)c1cc2c(NCN[S]2(=O)=O)cc1Cl CH$IUPAC: InChI=1S/C7H8ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-2,10-11H,3H2,(H2,9,12,13) CH$LINK: CAS 58-93-5 CH$LINK: INCHIKEY JZUFKLXOESDKRF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000308; Organic compounds; Organoheterocyclic compounds; Thiadiazines; Benzothiadiazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109272.txt b/BAFG/MSBNK-BAFG-CSL231109272.txt index e5e3d02f622..eb3070a67ca 100644 --- a/BAFG/MSBNK-BAFG-CSL231109272.txt +++ b/BAFG/MSBNK-BAFG-CSL231109272.txt @@ -15,6 +15,7 @@ CH$SMILES: C[P+](c1ccccc1)(c2ccccc2)c3ccccc3 CH$IUPAC: InChI=1S/C19H18P/c1-20(17-11-5-2-6-12-17,18-13-7-3-8-14-18)19-15-9-4-10-16-19/h2-16H,1H3/q+1 CH$LINK: CAS 15912-74-0 CH$LINK: INCHIKEY AZFQCTBZOPUVOW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092720.txt b/BAFG/MSBNK-BAFG-CSL2311092720.txt index fc5e4fb4c8f..9a0264046c3 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092720.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092720.txt @@ -15,6 +15,7 @@ CH$SMILES: N[S](=O)(=O)c1cc2c(NCN[S]2(=O)=O)cc1Cl CH$IUPAC: InChI=1S/C7H8ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-2,10-11H,3H2,(H2,9,12,13) CH$LINK: CAS 58-93-5 CH$LINK: INCHIKEY JZUFKLXOESDKRF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000308; Organic compounds; Organoheterocyclic compounds; Thiadiazines; Benzothiadiazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092721.txt b/BAFG/MSBNK-BAFG-CSL2311092721.txt index cee567c28fe..179c6196fef 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092721.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092721.txt @@ -15,6 +15,7 @@ CH$SMILES: N[S](=O)(=O)c1cc2c(NCN[S]2(=O)=O)cc1Cl CH$IUPAC: InChI=1S/C7H8ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-2,10-11H,3H2,(H2,9,12,13) CH$LINK: CAS 58-93-5 CH$LINK: INCHIKEY JZUFKLXOESDKRF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000308; Organic compounds; Organoheterocyclic compounds; Thiadiazines; Benzothiadiazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092722.txt b/BAFG/MSBNK-BAFG-CSL2311092722.txt index f15cc74ba63..7a3ad2cbc8d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092722.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092722.txt @@ -15,6 +15,7 @@ CH$SMILES: N[S](=O)(=O)c1cc2c(NCN[S]2(=O)=O)cc1Cl CH$IUPAC: InChI=1S/C7H8ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-2,10-11H,3H2,(H2,9,12,13) CH$LINK: CAS 58-93-5 CH$LINK: INCHIKEY JZUFKLXOESDKRF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000308; Organic compounds; Organoheterocyclic compounds; Thiadiazines; Benzothiadiazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092723.txt b/BAFG/MSBNK-BAFG-CSL2311092723.txt index 9caf2bb348c..0a7e4fbc009 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092723.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092723.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)Nc1[nH]c2cc(ccc2n1)C(=O)c3ccccc3 CH$IUPAC: InChI=1S/C16H13N3O3/c1-22-16(21)19-15-17-12-8-7-11(9-13(12)18-15)14(20)10-5-3-2-4-6-10/h2-9H,1H3,(H2,17,18,19,21) CH$LINK: CAS 31431-39-7 CH$LINK: INCHIKEY OPXLLQIJSORQAM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092724.txt b/BAFG/MSBNK-BAFG-CSL2311092724.txt index 5ef3d7e525f..b4907784eb9 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092724.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092724.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)Nc1[nH]c2cc(ccc2n1)C(=O)c3ccccc3 CH$IUPAC: InChI=1S/C16H13N3O3/c1-22-16(21)19-15-17-12-8-7-11(9-13(12)18-15)14(20)10-5-3-2-4-6-10/h2-9H,1H3,(H2,17,18,19,21) CH$LINK: CAS 31431-39-7 CH$LINK: INCHIKEY OPXLLQIJSORQAM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092725.txt b/BAFG/MSBNK-BAFG-CSL2311092725.txt index aca4f299629..95bcb19dcc1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092725.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092725.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)Nc1[nH]c2cc(ccc2n1)C(=O)c3ccccc3 CH$IUPAC: InChI=1S/C16H13N3O3/c1-22-16(21)19-15-17-12-8-7-11(9-13(12)18-15)14(20)10-5-3-2-4-6-10/h2-9H,1H3,(H2,17,18,19,21) CH$LINK: CAS 31431-39-7 CH$LINK: INCHIKEY OPXLLQIJSORQAM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092726.txt b/BAFG/MSBNK-BAFG-CSL2311092726.txt index 26dadf699a5..b17c403fcf6 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092726.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092726.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)Nc1[nH]c2cc(ccc2n1)C(=O)c3ccccc3 CH$IUPAC: InChI=1S/C16H13N3O3/c1-22-16(21)19-15-17-12-8-7-11(9-13(12)18-15)14(20)10-5-3-2-4-6-10/h2-9H,1H3,(H2,17,18,19,21) CH$LINK: CAS 31431-39-7 CH$LINK: INCHIKEY OPXLLQIJSORQAM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092727.txt b/BAFG/MSBNK-BAFG-CSL2311092727.txt index 24b2c22ce1b..d1840a22fbe 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092727.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092727.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)Nc1[nH]c2cc(ccc2n1)C(=O)c3ccccc3 CH$IUPAC: InChI=1S/C16H13N3O3/c1-22-16(21)19-15-17-12-8-7-11(9-13(12)18-15)14(20)10-5-3-2-4-6-10/h2-9H,1H3,(H2,17,18,19,21) CH$LINK: CAS 31431-39-7 CH$LINK: INCHIKEY OPXLLQIJSORQAM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092728.txt b/BAFG/MSBNK-BAFG-CSL2311092728.txt index 2579dd5b8c6..e1b22afab6a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092728.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092728.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)Nc1[nH]c2cc(ccc2n1)C(=O)c3ccccc3 CH$IUPAC: InChI=1S/C16H13N3O3/c1-22-16(21)19-15-17-12-8-7-11(9-13(12)18-15)14(20)10-5-3-2-4-6-10/h2-9H,1H3,(H2,17,18,19,21) CH$LINK: CAS 31431-39-7 CH$LINK: INCHIKEY OPXLLQIJSORQAM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092729.txt b/BAFG/MSBNK-BAFG-CSL2311092729.txt index 099b299094a..fde851a93f2 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092729.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092729.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)Nc1[nH]c2cc(ccc2n1)C(=O)c3ccccc3 CH$IUPAC: InChI=1S/C16H13N3O3/c1-22-16(21)19-15-17-12-8-7-11(9-13(12)18-15)14(20)10-5-3-2-4-6-10/h2-9H,1H3,(H2,17,18,19,21) CH$LINK: CAS 31431-39-7 CH$LINK: INCHIKEY OPXLLQIJSORQAM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109273.txt b/BAFG/MSBNK-BAFG-CSL231109273.txt index c0262ec94b5..e0cd35e5253 100644 --- a/BAFG/MSBNK-BAFG-CSL231109273.txt +++ b/BAFG/MSBNK-BAFG-CSL231109273.txt @@ -15,6 +15,7 @@ CH$SMILES: C[P+](c1ccccc1)(c2ccccc2)c3ccccc3 CH$IUPAC: InChI=1S/C19H18P/c1-20(17-11-5-2-6-12-17,18-13-7-3-8-14-18)19-15-9-4-10-16-19/h2-16H,1H3/q+1 CH$LINK: CAS 15912-74-0 CH$LINK: INCHIKEY AZFQCTBZOPUVOW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092730.txt b/BAFG/MSBNK-BAFG-CSL2311092730.txt index c67ecaad632..8df94e97ed3 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092730.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092730.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)Nc1[nH]c2cc(ccc2n1)C(=O)c3ccccc3 CH$IUPAC: InChI=1S/C16H13N3O3/c1-22-16(21)19-15-17-12-8-7-11(9-13(12)18-15)14(20)10-5-3-2-4-6-10/h2-9H,1H3,(H2,17,18,19,21) CH$LINK: CAS 31431-39-7 CH$LINK: INCHIKEY OPXLLQIJSORQAM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092731.txt b/BAFG/MSBNK-BAFG-CSL2311092731.txt index 919710b4f9b..8b2d51745c5 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092731.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092731.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)Nc1[nH]c2cc(ccc2n1)C(=O)c3ccccc3 CH$IUPAC: InChI=1S/C16H13N3O3/c1-22-16(21)19-15-17-12-8-7-11(9-13(12)18-15)14(20)10-5-3-2-4-6-10/h2-9H,1H3,(H2,17,18,19,21) CH$LINK: CAS 31431-39-7 CH$LINK: INCHIKEY OPXLLQIJSORQAM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092732.txt b/BAFG/MSBNK-BAFG-CSL2311092732.txt index f4663f167df..49395fc1af5 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092732.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092732.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)Nc1[nH]c2cc(ccc2n1)C(=O)c3ccccc3 CH$IUPAC: InChI=1S/C16H13N3O3/c1-22-16(21)19-15-17-12-8-7-11(9-13(12)18-15)14(20)10-5-3-2-4-6-10/h2-9H,1H3,(H2,17,18,19,21) CH$LINK: CAS 31431-39-7 CH$LINK: INCHIKEY OPXLLQIJSORQAM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092733.txt b/BAFG/MSBNK-BAFG-CSL2311092733.txt index 60b64acff74..195f1807041 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092733.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092733.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)Nc1[nH]c2cc(ccc2n1)C(=O)c3ccccc3 CH$IUPAC: InChI=1S/C16H13N3O3/c1-22-16(21)19-15-17-12-8-7-11(9-13(12)18-15)14(20)10-5-3-2-4-6-10/h2-9H,1H3,(H2,17,18,19,21) CH$LINK: CAS 31431-39-7 CH$LINK: INCHIKEY OPXLLQIJSORQAM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092734.txt b/BAFG/MSBNK-BAFG-CSL2311092734.txt index a620e22be40..d0833856f58 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092734.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092734.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)Nc1[nH]c2cc(ccc2n1)C(=O)c3ccccc3 CH$IUPAC: InChI=1S/C16H13N3O3/c1-22-16(21)19-15-17-12-8-7-11(9-13(12)18-15)14(20)10-5-3-2-4-6-10/h2-9H,1H3,(H2,17,18,19,21) CH$LINK: CAS 31431-39-7 CH$LINK: INCHIKEY OPXLLQIJSORQAM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092735.txt b/BAFG/MSBNK-BAFG-CSL2311092735.txt index 862ef38da3e..0da920493c8 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092735.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092735.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)Nc1[nH]c2cc(ccc2n1)C(=O)c3ccccc3 CH$IUPAC: InChI=1S/C16H13N3O3/c1-22-16(21)19-15-17-12-8-7-11(9-13(12)18-15)14(20)10-5-3-2-4-6-10/h2-9H,1H3,(H2,17,18,19,21) CH$LINK: CAS 31431-39-7 CH$LINK: INCHIKEY OPXLLQIJSORQAM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092736.txt b/BAFG/MSBNK-BAFG-CSL2311092736.txt index 7dc7f2ba90e..f40ec0475dd 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092736.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092736.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)Nc1[nH]c2cc(ccc2n1)C(=O)c3ccccc3 CH$IUPAC: InChI=1S/C16H13N3O3/c1-22-16(21)19-15-17-12-8-7-11(9-13(12)18-15)14(20)10-5-3-2-4-6-10/h2-9H,1H3,(H2,17,18,19,21) CH$LINK: CAS 31431-39-7 CH$LINK: INCHIKEY OPXLLQIJSORQAM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092737.txt b/BAFG/MSBNK-BAFG-CSL2311092737.txt index 5eab9d107e5..0ad5838d278 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092737.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092737.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)Nc1[nH]c2cc(ccc2n1)C(=O)c3ccccc3 CH$IUPAC: InChI=1S/C16H13N3O3/c1-22-16(21)19-15-17-12-8-7-11(9-13(12)18-15)14(20)10-5-3-2-4-6-10/h2-9H,1H3,(H2,17,18,19,21) CH$LINK: CAS 31431-39-7 CH$LINK: INCHIKEY OPXLLQIJSORQAM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092738.txt b/BAFG/MSBNK-BAFG-CSL2311092738.txt index e39c1118355..0041093cbfc 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092738.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092738.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)Nc1[nH]c2cc(ccc2n1)C(=O)c3ccccc3 CH$IUPAC: InChI=1S/C16H13N3O3/c1-22-16(21)19-15-17-12-8-7-11(9-13(12)18-15)14(20)10-5-3-2-4-6-10/h2-9H,1H3,(H2,17,18,19,21) CH$LINK: CAS 31431-39-7 CH$LINK: INCHIKEY OPXLLQIJSORQAM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092739.txt b/BAFG/MSBNK-BAFG-CSL2311092739.txt index 10aba628a8e..93214e7f4e0 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092739.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092739.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)Nc1cccc(O)c1 CH$IUPAC: InChI=1S/C8H9NO2/c1-6(10)9-7-3-2-4-8(11)5-7/h2-5,11H,1H3,(H,9,10) CH$LINK: CAS 621-42-1 CH$LINK: INCHIKEY QLNWXBAGRTUKKI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109274.txt b/BAFG/MSBNK-BAFG-CSL231109274.txt index 28ed521b19e..365474adfb8 100644 --- a/BAFG/MSBNK-BAFG-CSL231109274.txt +++ b/BAFG/MSBNK-BAFG-CSL231109274.txt @@ -15,6 +15,7 @@ CH$SMILES: C[P+](c1ccccc1)(c2ccccc2)c3ccccc3 CH$IUPAC: InChI=1S/C19H18P/c1-20(17-11-5-2-6-12-17,18-13-7-3-8-14-18)19-15-9-4-10-16-19/h2-16H,1H3/q+1 CH$LINK: CAS 15912-74-0 CH$LINK: INCHIKEY AZFQCTBZOPUVOW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092740.txt b/BAFG/MSBNK-BAFG-CSL2311092740.txt index 8fd23673cbc..29d96640508 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092740.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092740.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)Nc1cccc(O)c1 CH$IUPAC: InChI=1S/C8H9NO2/c1-6(10)9-7-3-2-4-8(11)5-7/h2-5,11H,1H3,(H,9,10) CH$LINK: CAS 621-42-1 CH$LINK: INCHIKEY QLNWXBAGRTUKKI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092741.txt b/BAFG/MSBNK-BAFG-CSL2311092741.txt index f45f8be618c..d806839e064 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092741.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092741.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)Nc1cccc(O)c1 CH$IUPAC: InChI=1S/C8H9NO2/c1-6(10)9-7-3-2-4-8(11)5-7/h2-5,11H,1H3,(H,9,10) CH$LINK: CAS 621-42-1 CH$LINK: INCHIKEY QLNWXBAGRTUKKI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092742.txt b/BAFG/MSBNK-BAFG-CSL2311092742.txt index dc6fdfb51f5..d4d1478bc5b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092742.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092742.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)Nc1cccc(O)c1 CH$IUPAC: InChI=1S/C8H9NO2/c1-6(10)9-7-3-2-4-8(11)5-7/h2-5,11H,1H3,(H,9,10) CH$LINK: CAS 621-42-1 CH$LINK: INCHIKEY QLNWXBAGRTUKKI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092743.txt b/BAFG/MSBNK-BAFG-CSL2311092743.txt index 26278de9d53..252f6abafed 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092743.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092743.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)Nc1cccc(O)c1 CH$IUPAC: InChI=1S/C8H9NO2/c1-6(10)9-7-3-2-4-8(11)5-7/h2-5,11H,1H3,(H,9,10) CH$LINK: CAS 621-42-1 CH$LINK: INCHIKEY QLNWXBAGRTUKKI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092744.txt b/BAFG/MSBNK-BAFG-CSL2311092744.txt index bf91574af47..009d8a4553e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092744.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092744.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)Nc1cccc(O)c1 CH$IUPAC: InChI=1S/C8H9NO2/c1-6(10)9-7-3-2-4-8(11)5-7/h2-5,11H,1H3,(H,9,10) CH$LINK: CAS 621-42-1 CH$LINK: INCHIKEY QLNWXBAGRTUKKI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092745.txt b/BAFG/MSBNK-BAFG-CSL2311092745.txt index 3c6f9f486ae..a213ed38894 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092745.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092745.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)Nc1cccc(O)c1 CH$IUPAC: InChI=1S/C8H9NO2/c1-6(10)9-7-3-2-4-8(11)5-7/h2-5,11H,1H3,(H,9,10) CH$LINK: CAS 621-42-1 CH$LINK: INCHIKEY QLNWXBAGRTUKKI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092746.txt b/BAFG/MSBNK-BAFG-CSL2311092746.txt index 8dda9d71902..e9017b8dc7d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092746.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092746.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)Nc1cccc(O)c1 CH$IUPAC: InChI=1S/C8H9NO2/c1-6(10)9-7-3-2-4-8(11)5-7/h2-5,11H,1H3,(H,9,10) CH$LINK: CAS 621-42-1 CH$LINK: INCHIKEY QLNWXBAGRTUKKI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092747.txt b/BAFG/MSBNK-BAFG-CSL2311092747.txt index 23bf1ed1025..c0d5097b917 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092747.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092747.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)Nc1cccc(O)c1 CH$IUPAC: InChI=1S/C8H9NO2/c1-6(10)9-7-3-2-4-8(11)5-7/h2-5,11H,1H3,(H,9,10) CH$LINK: CAS 621-42-1 CH$LINK: INCHIKEY QLNWXBAGRTUKKI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092748.txt b/BAFG/MSBNK-BAFG-CSL2311092748.txt index 0650835fdce..54032e3f193 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092748.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092748.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)Nc1cccc(O)c1 CH$IUPAC: InChI=1S/C8H9NO2/c1-6(10)9-7-3-2-4-8(11)5-7/h2-5,11H,1H3,(H,9,10) CH$LINK: CAS 621-42-1 CH$LINK: INCHIKEY QLNWXBAGRTUKKI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092749.txt b/BAFG/MSBNK-BAFG-CSL2311092749.txt index 25b63f71d09..f942f1a67de 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092749.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092749.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)Nc1cccc(O)c1 CH$IUPAC: InChI=1S/C8H9NO2/c1-6(10)9-7-3-2-4-8(11)5-7/h2-5,11H,1H3,(H,9,10) CH$LINK: CAS 621-42-1 CH$LINK: INCHIKEY QLNWXBAGRTUKKI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109275.txt b/BAFG/MSBNK-BAFG-CSL231109275.txt index 2ec27f4fb62..07e0049f137 100644 --- a/BAFG/MSBNK-BAFG-CSL231109275.txt +++ b/BAFG/MSBNK-BAFG-CSL231109275.txt @@ -15,6 +15,7 @@ CH$SMILES: C[P+](c1ccccc1)(c2ccccc2)c3ccccc3 CH$IUPAC: InChI=1S/C19H18P/c1-20(17-11-5-2-6-12-17,18-13-7-3-8-14-18)19-15-9-4-10-16-19/h2-16H,1H3/q+1 CH$LINK: CAS 15912-74-0 CH$LINK: INCHIKEY AZFQCTBZOPUVOW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092750.txt b/BAFG/MSBNK-BAFG-CSL2311092750.txt index bc48b64c742..e70a65349df 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092750.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092750.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)Nc1cccc(O)c1 CH$IUPAC: InChI=1S/C8H9NO2/c1-6(10)9-7-3-2-4-8(11)5-7/h2-5,11H,1H3,(H,9,10) CH$LINK: CAS 621-42-1 CH$LINK: INCHIKEY QLNWXBAGRTUKKI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092751.txt b/BAFG/MSBNK-BAFG-CSL2311092751.txt index 728261585a2..c882e99cbf0 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092751.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092751.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCc1nc(c(n1Cc2ccc(cc2)c3ccccc3c4n[nH]nn4)C(O)=O)C(C)(C)O CH$IUPAC: InChI=1S/C24H26N6O3/c1-4-7-19-25-21(24(2,3)33)20(23(31)32)30(19)14-15-10-12-16(13-11-15)17-8-5-6-9-18(17)22-26-28-29-27-22/h5-6,8-13,33H,4,7,14H2,1-3H3,(H,31,32)(H,26,27,28,29) CH$LINK: CAS 144689-24-7 CH$LINK: INCHIKEY VTRAEEWXHOVJFV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092752.txt b/BAFG/MSBNK-BAFG-CSL2311092752.txt index 29f6940c6fd..426191038b4 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092752.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092752.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCc1nc(c(n1Cc2ccc(cc2)c3ccccc3c4n[nH]nn4)C(O)=O)C(C)(C)O CH$IUPAC: InChI=1S/C24H26N6O3/c1-4-7-19-25-21(24(2,3)33)20(23(31)32)30(19)14-15-10-12-16(13-11-15)17-8-5-6-9-18(17)22-26-28-29-27-22/h5-6,8-13,33H,4,7,14H2,1-3H3,(H,31,32)(H,26,27,28,29) CH$LINK: CAS 144689-24-7 CH$LINK: INCHIKEY VTRAEEWXHOVJFV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092753.txt b/BAFG/MSBNK-BAFG-CSL2311092753.txt index 4d83c1e2300..cd66d513199 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092753.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092753.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCc1nc(c(n1Cc2ccc(cc2)c3ccccc3c4n[nH]nn4)C(O)=O)C(C)(C)O CH$IUPAC: InChI=1S/C24H26N6O3/c1-4-7-19-25-21(24(2,3)33)20(23(31)32)30(19)14-15-10-12-16(13-11-15)17-8-5-6-9-18(17)22-26-28-29-27-22/h5-6,8-13,33H,4,7,14H2,1-3H3,(H,31,32)(H,26,27,28,29) CH$LINK: CAS 144689-24-7 CH$LINK: INCHIKEY VTRAEEWXHOVJFV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092754.txt b/BAFG/MSBNK-BAFG-CSL2311092754.txt index 9bb726b6c2c..0103f536726 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092754.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092754.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCc1nc(c(n1Cc2ccc(cc2)c3ccccc3c4n[nH]nn4)C(O)=O)C(C)(C)O CH$IUPAC: InChI=1S/C24H26N6O3/c1-4-7-19-25-21(24(2,3)33)20(23(31)32)30(19)14-15-10-12-16(13-11-15)17-8-5-6-9-18(17)22-26-28-29-27-22/h5-6,8-13,33H,4,7,14H2,1-3H3,(H,31,32)(H,26,27,28,29) CH$LINK: CAS 144689-24-7 CH$LINK: INCHIKEY VTRAEEWXHOVJFV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092755.txt b/BAFG/MSBNK-BAFG-CSL2311092755.txt index 53630f4995e..f8cba48ccef 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092755.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092755.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCc1nc(c(n1Cc2ccc(cc2)c3ccccc3c4n[nH]nn4)C(O)=O)C(C)(C)O CH$IUPAC: InChI=1S/C24H26N6O3/c1-4-7-19-25-21(24(2,3)33)20(23(31)32)30(19)14-15-10-12-16(13-11-15)17-8-5-6-9-18(17)22-26-28-29-27-22/h5-6,8-13,33H,4,7,14H2,1-3H3,(H,31,32)(H,26,27,28,29) CH$LINK: CAS 144689-24-7 CH$LINK: INCHIKEY VTRAEEWXHOVJFV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092756.txt b/BAFG/MSBNK-BAFG-CSL2311092756.txt index 14cbcd6927d..c6233915e8d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092756.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092756.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCc1nc(c(n1Cc2ccc(cc2)c3ccccc3c4n[nH]nn4)C(O)=O)C(C)(C)O CH$IUPAC: InChI=1S/C24H26N6O3/c1-4-7-19-25-21(24(2,3)33)20(23(31)32)30(19)14-15-10-12-16(13-11-15)17-8-5-6-9-18(17)22-26-28-29-27-22/h5-6,8-13,33H,4,7,14H2,1-3H3,(H,31,32)(H,26,27,28,29) CH$LINK: CAS 144689-24-7 CH$LINK: INCHIKEY VTRAEEWXHOVJFV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092757.txt b/BAFG/MSBNK-BAFG-CSL2311092757.txt index dfc8b0c928e..4966ba24d2e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092757.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092757.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCc1nc(c(n1Cc2ccc(cc2)c3ccccc3c4n[nH]nn4)C(O)=O)C(C)(C)O CH$IUPAC: InChI=1S/C24H26N6O3/c1-4-7-19-25-21(24(2,3)33)20(23(31)32)30(19)14-15-10-12-16(13-11-15)17-8-5-6-9-18(17)22-26-28-29-27-22/h5-6,8-13,33H,4,7,14H2,1-3H3,(H,31,32)(H,26,27,28,29) CH$LINK: CAS 144689-24-7 CH$LINK: INCHIKEY VTRAEEWXHOVJFV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092758.txt b/BAFG/MSBNK-BAFG-CSL2311092758.txt index 400f21a54ce..82d5ebf83db 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092758.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092758.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCc1nc(c(n1Cc2ccc(cc2)c3ccccc3c4n[nH]nn4)C(O)=O)C(C)(C)O CH$IUPAC: InChI=1S/C24H26N6O3/c1-4-7-19-25-21(24(2,3)33)20(23(31)32)30(19)14-15-10-12-16(13-11-15)17-8-5-6-9-18(17)22-26-28-29-27-22/h5-6,8-13,33H,4,7,14H2,1-3H3,(H,31,32)(H,26,27,28,29) CH$LINK: CAS 144689-24-7 CH$LINK: INCHIKEY VTRAEEWXHOVJFV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092759.txt b/BAFG/MSBNK-BAFG-CSL2311092759.txt index 1622135412b..727622a2149 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092759.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092759.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCc1nc(c(n1Cc2ccc(cc2)c3ccccc3c4n[nH]nn4)C(O)=O)C(C)(C)O CH$IUPAC: InChI=1S/C24H26N6O3/c1-4-7-19-25-21(24(2,3)33)20(23(31)32)30(19)14-15-10-12-16(13-11-15)17-8-5-6-9-18(17)22-26-28-29-27-22/h5-6,8-13,33H,4,7,14H2,1-3H3,(H,31,32)(H,26,27,28,29) CH$LINK: CAS 144689-24-7 CH$LINK: INCHIKEY VTRAEEWXHOVJFV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109276.txt b/BAFG/MSBNK-BAFG-CSL231109276.txt index 55985f4c4eb..24e45fc58a4 100644 --- a/BAFG/MSBNK-BAFG-CSL231109276.txt +++ b/BAFG/MSBNK-BAFG-CSL231109276.txt @@ -15,6 +15,7 @@ CH$SMILES: C[P+](c1ccccc1)(c2ccccc2)c3ccccc3 CH$IUPAC: InChI=1S/C19H18P/c1-20(17-11-5-2-6-12-17,18-13-7-3-8-14-18)19-15-9-4-10-16-19/h2-16H,1H3/q+1 CH$LINK: CAS 15912-74-0 CH$LINK: INCHIKEY AZFQCTBZOPUVOW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092760.txt b/BAFG/MSBNK-BAFG-CSL2311092760.txt index 035b6b51f07..959644769db 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092760.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092760.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCc1nc(c(n1Cc2ccc(cc2)c3ccccc3c4n[nH]nn4)C(O)=O)C(C)(C)O CH$IUPAC: InChI=1S/C24H26N6O3/c1-4-7-19-25-21(24(2,3)33)20(23(31)32)30(19)14-15-10-12-16(13-11-15)17-8-5-6-9-18(17)22-26-28-29-27-22/h5-6,8-13,33H,4,7,14H2,1-3H3,(H,31,32)(H,26,27,28,29) CH$LINK: CAS 144689-24-7 CH$LINK: INCHIKEY VTRAEEWXHOVJFV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092761.txt b/BAFG/MSBNK-BAFG-CSL2311092761.txt index d01ec006cb1..df0d29f6261 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092761.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092761.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCc1nc(c(n1Cc2ccc(cc2)c3ccccc3c4n[nH]nn4)C(O)=O)C(C)(C)O CH$IUPAC: InChI=1S/C24H26N6O3/c1-4-7-19-25-21(24(2,3)33)20(23(31)32)30(19)14-15-10-12-16(13-11-15)17-8-5-6-9-18(17)22-26-28-29-27-22/h5-6,8-13,33H,4,7,14H2,1-3H3,(H,31,32)(H,26,27,28,29) CH$LINK: CAS 144689-24-7 CH$LINK: INCHIKEY VTRAEEWXHOVJFV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092762.txt b/BAFG/MSBNK-BAFG-CSL2311092762.txt index 10b3e68c8a1..d284d5db9b1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092762.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092762.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCc1nc(c(n1Cc2ccc(cc2)c3ccccc3c4n[nH]nn4)C(O)=O)C(C)(C)O CH$IUPAC: InChI=1S/C24H26N6O3/c1-4-7-19-25-21(24(2,3)33)20(23(31)32)30(19)14-15-10-12-16(13-11-15)17-8-5-6-9-18(17)22-26-28-29-27-22/h5-6,8-13,33H,4,7,14H2,1-3H3,(H,31,32)(H,26,27,28,29) CH$LINK: CAS 144689-24-7 CH$LINK: INCHIKEY VTRAEEWXHOVJFV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092763.txt b/BAFG/MSBNK-BAFG-CSL2311092763.txt index b3792954c4b..74e8d0bc6be 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092763.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092763.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCc1nc(c(n1Cc2ccc(cc2)c3ccccc3c4n[nH]nn4)C(O)=O)C(C)(C)O CH$IUPAC: InChI=1S/C24H26N6O3/c1-4-7-19-25-21(24(2,3)33)20(23(31)32)30(19)14-15-10-12-16(13-11-15)17-8-5-6-9-18(17)22-26-28-29-27-22/h5-6,8-13,33H,4,7,14H2,1-3H3,(H,31,32)(H,26,27,28,29) CH$LINK: CAS 144689-24-7 CH$LINK: INCHIKEY VTRAEEWXHOVJFV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092764.txt b/BAFG/MSBNK-BAFG-CSL2311092764.txt index 6a97f7e102b..f9911894fcf 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092764.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092764.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCc1nc(c(n1Cc2ccc(cc2)c3ccccc3c4n[nH]nn4)C(O)=O)C(C)(C)O CH$IUPAC: InChI=1S/C24H26N6O3/c1-4-7-19-25-21(24(2,3)33)20(23(31)32)30(19)14-15-10-12-16(13-11-15)17-8-5-6-9-18(17)22-26-28-29-27-22/h5-6,8-13,33H,4,7,14H2,1-3H3,(H,31,32)(H,26,27,28,29) CH$LINK: CAS 144689-24-7 CH$LINK: INCHIKEY VTRAEEWXHOVJFV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092765.txt b/BAFG/MSBNK-BAFG-CSL2311092765.txt index 6fbbd8b1221..6e44abf00a3 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092765.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092765.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCc1nc(c(n1Cc2ccc(cc2)c3ccccc3c4n[nH]nn4)C(O)=O)C(C)(C)O CH$IUPAC: InChI=1S/C24H26N6O3/c1-4-7-19-25-21(24(2,3)33)20(23(31)32)30(19)14-15-10-12-16(13-11-15)17-8-5-6-9-18(17)22-26-28-29-27-22/h5-6,8-13,33H,4,7,14H2,1-3H3,(H,31,32)(H,26,27,28,29) CH$LINK: CAS 144689-24-7 CH$LINK: INCHIKEY VTRAEEWXHOVJFV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092766.txt b/BAFG/MSBNK-BAFG-CSL2311092766.txt index 2c619c55aff..a885f794c88 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092766.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092766.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCc1nc(c(n1Cc2ccc(cc2)c3ccccc3c4n[nH]nn4)C(O)=O)C(C)(C)O CH$IUPAC: InChI=1S/C24H26N6O3/c1-4-7-19-25-21(24(2,3)33)20(23(31)32)30(19)14-15-10-12-16(13-11-15)17-8-5-6-9-18(17)22-26-28-29-27-22/h5-6,8-13,33H,4,7,14H2,1-3H3,(H,31,32)(H,26,27,28,29) CH$LINK: CAS 144689-24-7 CH$LINK: INCHIKEY VTRAEEWXHOVJFV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092767.txt b/BAFG/MSBNK-BAFG-CSL2311092767.txt index 5f80049fdc5..5634ebff53e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092767.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092767.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CC1NC2=NC(=NC3=C2N=CN3C4CC(C=C4)C(=O)O)N CH$IUPAC: InChI=1S/C14H16N6O2/c15-14-18-11(17-8-2-3-8)10-12(19-14)20(6-16-10)9-4-1-7(5-9)13(21)22/h1,4,6-9H,2-3,5H2,(H,21,22)(H3,15,17,18,19) CH$LINK: CAS 384380-52-3 CH$LINK: INCHIKEY OCSMNHMMTKMVCP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003737; Organic compounds; Nucleosides, nucleotides, and analogues; Nucleoside and nucleotide analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092768.txt b/BAFG/MSBNK-BAFG-CSL2311092768.txt index 7efe4d32ec9..c31b29dc261 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092768.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092768.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CC1NC2=NC(=NC3=C2N=CN3C4CC(C=C4)C(=O)O)N CH$IUPAC: InChI=1S/C14H16N6O2/c15-14-18-11(17-8-2-3-8)10-12(19-14)20(6-16-10)9-4-1-7(5-9)13(21)22/h1,4,6-9H,2-3,5H2,(H,21,22)(H3,15,17,18,19) CH$LINK: CAS 384380-52-3 CH$LINK: INCHIKEY OCSMNHMMTKMVCP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003737; Organic compounds; Nucleosides, nucleotides, and analogues; Nucleoside and nucleotide analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092769.txt b/BAFG/MSBNK-BAFG-CSL2311092769.txt index 1a1daea2e3a..b0edefdabf3 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092769.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092769.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CC1NC2=NC(=NC3=C2N=CN3C4CC(C=C4)C(=O)O)N CH$IUPAC: InChI=1S/C14H16N6O2/c15-14-18-11(17-8-2-3-8)10-12(19-14)20(6-16-10)9-4-1-7(5-9)13(21)22/h1,4,6-9H,2-3,5H2,(H,21,22)(H3,15,17,18,19) CH$LINK: CAS 384380-52-3 CH$LINK: INCHIKEY OCSMNHMMTKMVCP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003737; Organic compounds; Nucleosides, nucleotides, and analogues; Nucleoside and nucleotide analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109277.txt b/BAFG/MSBNK-BAFG-CSL231109277.txt index 7d9b79dfa89..c0464b79967 100644 --- a/BAFG/MSBNK-BAFG-CSL231109277.txt +++ b/BAFG/MSBNK-BAFG-CSL231109277.txt @@ -15,6 +15,7 @@ CH$SMILES: C[P+](c1ccccc1)(c2ccccc2)c3ccccc3 CH$IUPAC: InChI=1S/C19H18P/c1-20(17-11-5-2-6-12-17,18-13-7-3-8-14-18)19-15-9-4-10-16-19/h2-16H,1H3/q+1 CH$LINK: CAS 15912-74-0 CH$LINK: INCHIKEY AZFQCTBZOPUVOW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092770.txt b/BAFG/MSBNK-BAFG-CSL2311092770.txt index 75de0636364..ca0728eee51 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092770.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092770.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CC1NC2=NC(=NC3=C2N=CN3C4CC(C=C4)C(=O)O)N CH$IUPAC: InChI=1S/C14H16N6O2/c15-14-18-11(17-8-2-3-8)10-12(19-14)20(6-16-10)9-4-1-7(5-9)13(21)22/h1,4,6-9H,2-3,5H2,(H,21,22)(H3,15,17,18,19) CH$LINK: CAS 384380-52-3 CH$LINK: INCHIKEY OCSMNHMMTKMVCP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003737; Organic compounds; Nucleosides, nucleotides, and analogues; Nucleoside and nucleotide analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092771.txt b/BAFG/MSBNK-BAFG-CSL2311092771.txt index 8191cee405e..7a83ca82ba4 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092771.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092771.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CC1NC2=NC(=NC3=C2N=CN3C4CC(C=C4)C(=O)O)N CH$IUPAC: InChI=1S/C14H16N6O2/c15-14-18-11(17-8-2-3-8)10-12(19-14)20(6-16-10)9-4-1-7(5-9)13(21)22/h1,4,6-9H,2-3,5H2,(H,21,22)(H3,15,17,18,19) CH$LINK: CAS 384380-52-3 CH$LINK: INCHIKEY OCSMNHMMTKMVCP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003737; Organic compounds; Nucleosides, nucleotides, and analogues; Nucleoside and nucleotide analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092772.txt b/BAFG/MSBNK-BAFG-CSL2311092772.txt index 7758d54921e..1025ced83c6 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092772.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092772.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CC1NC2=NC(=NC3=C2N=CN3C4CC(C=C4)C(=O)O)N CH$IUPAC: InChI=1S/C14H16N6O2/c15-14-18-11(17-8-2-3-8)10-12(19-14)20(6-16-10)9-4-1-7(5-9)13(21)22/h1,4,6-9H,2-3,5H2,(H,21,22)(H3,15,17,18,19) CH$LINK: CAS 384380-52-3 CH$LINK: INCHIKEY OCSMNHMMTKMVCP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003737; Organic compounds; Nucleosides, nucleotides, and analogues; Nucleoside and nucleotide analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092773.txt b/BAFG/MSBNK-BAFG-CSL2311092773.txt index ae8497fc0c6..47c59cdb1f9 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092773.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092773.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CC1NC2=NC(=NC3=C2N=CN3C4CC(C=C4)C(=O)O)N CH$IUPAC: InChI=1S/C14H16N6O2/c15-14-18-11(17-8-2-3-8)10-12(19-14)20(6-16-10)9-4-1-7(5-9)13(21)22/h1,4,6-9H,2-3,5H2,(H,21,22)(H3,15,17,18,19) CH$LINK: CAS 384380-52-3 CH$LINK: INCHIKEY OCSMNHMMTKMVCP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003737; Organic compounds; Nucleosides, nucleotides, and analogues; Nucleoside and nucleotide analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092774.txt b/BAFG/MSBNK-BAFG-CSL2311092774.txt index 29b8a9e1ffa..059e6ceb2c0 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092774.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092774.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CC1NC2=NC(=NC3=C2N=CN3C4CC(C=C4)C(=O)O)N CH$IUPAC: InChI=1S/C14H16N6O2/c15-14-18-11(17-8-2-3-8)10-12(19-14)20(6-16-10)9-4-1-7(5-9)13(21)22/h1,4,6-9H,2-3,5H2,(H,21,22)(H3,15,17,18,19) CH$LINK: CAS 384380-52-3 CH$LINK: INCHIKEY OCSMNHMMTKMVCP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003737; Organic compounds; Nucleosides, nucleotides, and analogues; Nucleoside and nucleotide analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092775.txt b/BAFG/MSBNK-BAFG-CSL2311092775.txt index 3bd2fdf33b3..308985142de 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092775.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092775.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CC1NC2=NC(=NC3=C2N=CN3C4CC(C=C4)C(=O)O)N CH$IUPAC: InChI=1S/C14H16N6O2/c15-14-18-11(17-8-2-3-8)10-12(19-14)20(6-16-10)9-4-1-7(5-9)13(21)22/h1,4,6-9H,2-3,5H2,(H,21,22)(H3,15,17,18,19) CH$LINK: CAS 384380-52-3 CH$LINK: INCHIKEY OCSMNHMMTKMVCP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003737; Organic compounds; Nucleosides, nucleotides, and analogues; Nucleoside and nucleotide analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092776.txt b/BAFG/MSBNK-BAFG-CSL2311092776.txt index db0b2173dc9..8e3812c348f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092776.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092776.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CC1NC2=NC(=NC3=C2N=CN3C4CC(C=C4)C(=O)O)N CH$IUPAC: InChI=1S/C14H16N6O2/c15-14-18-11(17-8-2-3-8)10-12(19-14)20(6-16-10)9-4-1-7(5-9)13(21)22/h1,4,6-9H,2-3,5H2,(H,21,22)(H3,15,17,18,19) CH$LINK: CAS 384380-52-3 CH$LINK: INCHIKEY OCSMNHMMTKMVCP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003737; Organic compounds; Nucleosides, nucleotides, and analogues; Nucleoside and nucleotide analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092777.txt b/BAFG/MSBNK-BAFG-CSL2311092777.txt index 1fe726b422c..f74b44944eb 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092777.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092777.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CC1NC2=NC(=NC3=C2N=CN3C4CC(C=C4)C(=O)O)N CH$IUPAC: InChI=1S/C14H16N6O2/c15-14-18-11(17-8-2-3-8)10-12(19-14)20(6-16-10)9-4-1-7(5-9)13(21)22/h1,4,6-9H,2-3,5H2,(H,21,22)(H3,15,17,18,19) CH$LINK: CAS 384380-52-3 CH$LINK: INCHIKEY OCSMNHMMTKMVCP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003737; Organic compounds; Nucleosides, nucleotides, and analogues; Nucleoside and nucleotide analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092778.txt b/BAFG/MSBNK-BAFG-CSL2311092778.txt index addfc9927d9..880c8140fca 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092778.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092778.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CC1NC2=NC(=NC3=C2N=CN3C4CC(C=C4)C(=O)O)N CH$IUPAC: InChI=1S/C14H16N6O2/c15-14-18-11(17-8-2-3-8)10-12(19-14)20(6-16-10)9-4-1-7(5-9)13(21)22/h1,4,6-9H,2-3,5H2,(H,21,22)(H3,15,17,18,19) CH$LINK: CAS 384380-52-3 CH$LINK: INCHIKEY OCSMNHMMTKMVCP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003737; Organic compounds; Nucleosides, nucleotides, and analogues; Nucleoside and nucleotide analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092779.txt b/BAFG/MSBNK-BAFG-CSL2311092779.txt index dc1b61b2d47..cff400ab608 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092779.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092779.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CC1NC2=NC(=NC3=C2N=CN3C4CC(C=C4)C(=O)O)N CH$IUPAC: InChI=1S/C14H16N6O2/c15-14-18-11(17-8-2-3-8)10-12(19-14)20(6-16-10)9-4-1-7(5-9)13(21)22/h1,4,6-9H,2-3,5H2,(H,21,22)(H3,15,17,18,19) CH$LINK: CAS 384380-52-3 CH$LINK: INCHIKEY OCSMNHMMTKMVCP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003737; Organic compounds; Nucleosides, nucleotides, and analogues; Nucleoside and nucleotide analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109278.txt b/BAFG/MSBNK-BAFG-CSL231109278.txt index 7793a1a8687..0b869d2e06c 100644 --- a/BAFG/MSBNK-BAFG-CSL231109278.txt +++ b/BAFG/MSBNK-BAFG-CSL231109278.txt @@ -15,6 +15,7 @@ CH$SMILES: C[P+](c1ccccc1)(c2ccccc2)c3ccccc3 CH$IUPAC: InChI=1S/C19H18P/c1-20(17-11-5-2-6-12-17,18-13-7-3-8-14-18)19-15-9-4-10-16-19/h2-16H,1H3/q+1 CH$LINK: CAS 15912-74-0 CH$LINK: INCHIKEY AZFQCTBZOPUVOW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092780.txt b/BAFG/MSBNK-BAFG-CSL2311092780.txt index cac0c813fd1..8fdbaa78b5c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092780.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092780.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CC1NC2=NC(=NC3=C2N=CN3C4CC(C=C4)C(=O)O)N CH$IUPAC: InChI=1S/C14H16N6O2/c15-14-18-11(17-8-2-3-8)10-12(19-14)20(6-16-10)9-4-1-7(5-9)13(21)22/h1,4,6-9H,2-3,5H2,(H,21,22)(H3,15,17,18,19) CH$LINK: CAS 384380-52-3 CH$LINK: INCHIKEY OCSMNHMMTKMVCP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003737; Organic compounds; Nucleosides, nucleotides, and analogues; Nucleoside and nucleotide analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092781.txt b/BAFG/MSBNK-BAFG-CSL2311092781.txt index 46418b252a1..c5c38ea128c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092781.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092781.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CC1NC2=NC(=NC3=C2N=CN3C4CC(C=C4)C(=O)O)N CH$IUPAC: InChI=1S/C14H16N6O2/c15-14-18-11(17-8-2-3-8)10-12(19-14)20(6-16-10)9-4-1-7(5-9)13(21)22/h1,4,6-9H,2-3,5H2,(H,21,22)(H3,15,17,18,19) CH$LINK: CAS 384380-52-3 CH$LINK: INCHIKEY OCSMNHMMTKMVCP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003737; Organic compounds; Nucleosides, nucleotides, and analogues; Nucleoside and nucleotide analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092782.txt b/BAFG/MSBNK-BAFG-CSL2311092782.txt index 62bfc846259..e1d0667a5bc 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092782.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092782.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CC1NC2=NC(=NC3=C2N=CN3C4CC(C=C4)C(=O)O)N CH$IUPAC: InChI=1S/C14H16N6O2/c15-14-18-11(17-8-2-3-8)10-12(19-14)20(6-16-10)9-4-1-7(5-9)13(21)22/h1,4,6-9H,2-3,5H2,(H,21,22)(H3,15,17,18,19) CH$LINK: CAS 384380-52-3 CH$LINK: INCHIKEY OCSMNHMMTKMVCP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003737; Organic compounds; Nucleosides, nucleotides, and analogues; Nucleoside and nucleotide analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092783.txt b/BAFG/MSBNK-BAFG-CSL2311092783.txt index 96c9d5021e7..b3f0be63c36 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092783.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092783.txt @@ -15,6 +15,7 @@ CH$SMILES: CSc1[nH]c2cc(Cl)c(Oc3cccc(Cl)c3Cl)cc2n1 CH$IUPAC: InChI=1S/C14H9Cl3N2OS/c1-21-14-18-9-5-8(16)12(6-10(9)19-14)20-11-4-2-3-7(15)13(11)17/h2-6H,1H3,(H,18,19) CH$LINK: CAS 68786-66-3 CH$LINK: INCHIKEY NQPDXQQQCQDHHW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000254; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Ethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092784.txt b/BAFG/MSBNK-BAFG-CSL2311092784.txt index 87c004a446c..dc31bb8501c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092784.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092784.txt @@ -15,6 +15,7 @@ CH$SMILES: CSc1[nH]c2cc(Cl)c(Oc3cccc(Cl)c3Cl)cc2n1 CH$IUPAC: InChI=1S/C14H9Cl3N2OS/c1-21-14-18-9-5-8(16)12(6-10(9)19-14)20-11-4-2-3-7(15)13(11)17/h2-6H,1H3,(H,18,19) CH$LINK: CAS 68786-66-3 CH$LINK: INCHIKEY NQPDXQQQCQDHHW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000254; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Ethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092785.txt b/BAFG/MSBNK-BAFG-CSL2311092785.txt index 7e08a6b2b6f..c457e6dbd9b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092785.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092785.txt @@ -15,6 +15,7 @@ CH$SMILES: CSc1[nH]c2cc(Cl)c(Oc3cccc(Cl)c3Cl)cc2n1 CH$IUPAC: InChI=1S/C14H9Cl3N2OS/c1-21-14-18-9-5-8(16)12(6-10(9)19-14)20-11-4-2-3-7(15)13(11)17/h2-6H,1H3,(H,18,19) CH$LINK: CAS 68786-66-3 CH$LINK: INCHIKEY NQPDXQQQCQDHHW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000254; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Ethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092786.txt b/BAFG/MSBNK-BAFG-CSL2311092786.txt index 226c7f64bc3..b465a27368b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092786.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092786.txt @@ -15,6 +15,7 @@ CH$SMILES: CSc1[nH]c2cc(Cl)c(Oc3cccc(Cl)c3Cl)cc2n1 CH$IUPAC: InChI=1S/C14H9Cl3N2OS/c1-21-14-18-9-5-8(16)12(6-10(9)19-14)20-11-4-2-3-7(15)13(11)17/h2-6H,1H3,(H,18,19) CH$LINK: CAS 68786-66-3 CH$LINK: INCHIKEY NQPDXQQQCQDHHW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000254; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Ethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092787.txt b/BAFG/MSBNK-BAFG-CSL2311092787.txt index 83eab4cbf0c..ca448c2c07f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092787.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092787.txt @@ -15,6 +15,7 @@ CH$SMILES: CSc1[nH]c2cc(Cl)c(Oc3cccc(Cl)c3Cl)cc2n1 CH$IUPAC: InChI=1S/C14H9Cl3N2OS/c1-21-14-18-9-5-8(16)12(6-10(9)19-14)20-11-4-2-3-7(15)13(11)17/h2-6H,1H3,(H,18,19) CH$LINK: CAS 68786-66-3 CH$LINK: INCHIKEY NQPDXQQQCQDHHW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000254; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Ethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092788.txt b/BAFG/MSBNK-BAFG-CSL2311092788.txt index c578f207687..d507f466fb7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092788.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092788.txt @@ -15,6 +15,7 @@ CH$SMILES: CSc1[nH]c2cc(Cl)c(Oc3cccc(Cl)c3Cl)cc2n1 CH$IUPAC: InChI=1S/C14H9Cl3N2OS/c1-21-14-18-9-5-8(16)12(6-10(9)19-14)20-11-4-2-3-7(15)13(11)17/h2-6H,1H3,(H,18,19) CH$LINK: CAS 68786-66-3 CH$LINK: INCHIKEY NQPDXQQQCQDHHW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000254; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Ethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092789.txt b/BAFG/MSBNK-BAFG-CSL2311092789.txt index e71397645e9..52f606168d6 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092789.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092789.txt @@ -15,6 +15,7 @@ CH$SMILES: CSc1[nH]c2cc(Cl)c(Oc3cccc(Cl)c3Cl)cc2n1 CH$IUPAC: InChI=1S/C14H9Cl3N2OS/c1-21-14-18-9-5-8(16)12(6-10(9)19-14)20-11-4-2-3-7(15)13(11)17/h2-6H,1H3,(H,18,19) CH$LINK: CAS 68786-66-3 CH$LINK: INCHIKEY NQPDXQQQCQDHHW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000254; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Ethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109279.txt b/BAFG/MSBNK-BAFG-CSL231109279.txt index d477397c24e..0ca6ba84d34 100644 --- a/BAFG/MSBNK-BAFG-CSL231109279.txt +++ b/BAFG/MSBNK-BAFG-CSL231109279.txt @@ -15,6 +15,7 @@ CH$SMILES: C[N+](C)(CCOc1ccccc1)Cc2ccccc2 CH$IUPAC: InChI=1S/C17H22NO/c1-18(2,15-16-9-5-3-6-10-16)13-14-19-17-11-7-4-8-12-17/h3-12H,13-15H2,1-2H3/q+1 CH$LINK: CAS 7181-73-9 CH$LINK: INCHIKEY AVWWVJUMXRXPNF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092790.txt b/BAFG/MSBNK-BAFG-CSL2311092790.txt index b1fdaa5bdad..ff7706b3f7d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092790.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092790.txt @@ -15,6 +15,7 @@ CH$SMILES: CSc1[nH]c2cc(Cl)c(Oc3cccc(Cl)c3Cl)cc2n1 CH$IUPAC: InChI=1S/C14H9Cl3N2OS/c1-21-14-18-9-5-8(16)12(6-10(9)19-14)20-11-4-2-3-7(15)13(11)17/h2-6H,1H3,(H,18,19) CH$LINK: CAS 68786-66-3 CH$LINK: INCHIKEY NQPDXQQQCQDHHW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000254; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Ethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092791.txt b/BAFG/MSBNK-BAFG-CSL2311092791.txt index 809dfa1ef93..2016a3ad32c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092791.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092791.txt @@ -15,6 +15,7 @@ CH$SMILES: CSc1[nH]c2cc(Cl)c(Oc3cccc(Cl)c3Cl)cc2n1 CH$IUPAC: InChI=1S/C14H9Cl3N2OS/c1-21-14-18-9-5-8(16)12(6-10(9)19-14)20-11-4-2-3-7(15)13(11)17/h2-6H,1H3,(H,18,19) CH$LINK: CAS 68786-66-3 CH$LINK: INCHIKEY NQPDXQQQCQDHHW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000254; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Ethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092792.txt b/BAFG/MSBNK-BAFG-CSL2311092792.txt index 859a756773e..4dc1fc7ff45 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092792.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092792.txt @@ -15,6 +15,7 @@ CH$SMILES: CSc1[nH]c2cc(Cl)c(Oc3cccc(Cl)c3Cl)cc2n1 CH$IUPAC: InChI=1S/C14H9Cl3N2OS/c1-21-14-18-9-5-8(16)12(6-10(9)19-14)20-11-4-2-3-7(15)13(11)17/h2-6H,1H3,(H,18,19) CH$LINK: CAS 68786-66-3 CH$LINK: INCHIKEY NQPDXQQQCQDHHW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000254; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Ethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092793.txt b/BAFG/MSBNK-BAFG-CSL2311092793.txt index f547ece8e05..252da4fa34a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092793.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092793.txt @@ -15,6 +15,7 @@ CH$SMILES: CSc1[nH]c2cc(Cl)c(Oc3cccc(Cl)c3Cl)cc2n1 CH$IUPAC: InChI=1S/C14H9Cl3N2OS/c1-21-14-18-9-5-8(16)12(6-10(9)19-14)20-11-4-2-3-7(15)13(11)17/h2-6H,1H3,(H,18,19) CH$LINK: CAS 68786-66-3 CH$LINK: INCHIKEY NQPDXQQQCQDHHW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000254; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Ethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092794.txt b/BAFG/MSBNK-BAFG-CSL2311092794.txt index 220e6299618..fa7ddafd6ba 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092794.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092794.txt @@ -15,6 +15,7 @@ CH$SMILES: CSc1[nH]c2cc(Cl)c(Oc3cccc(Cl)c3Cl)cc2n1 CH$IUPAC: InChI=1S/C14H9Cl3N2OS/c1-21-14-18-9-5-8(16)12(6-10(9)19-14)20-11-4-2-3-7(15)13(11)17/h2-6H,1H3,(H,18,19) CH$LINK: CAS 68786-66-3 CH$LINK: INCHIKEY NQPDXQQQCQDHHW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000254; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Ethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092795.txt b/BAFG/MSBNK-BAFG-CSL2311092795.txt index 91dce4bd86c..d240dfc084b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092795.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092795.txt @@ -15,6 +15,7 @@ CH$SMILES: CSc1[nH]c2cc(Cl)c(Oc3cccc(Cl)c3Cl)cc2n1 CH$IUPAC: InChI=1S/C14H9Cl3N2OS/c1-21-14-18-9-5-8(16)12(6-10(9)19-14)20-11-4-2-3-7(15)13(11)17/h2-6H,1H3,(H,18,19) CH$LINK: CAS 68786-66-3 CH$LINK: INCHIKEY NQPDXQQQCQDHHW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000254; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Ethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092796.txt b/BAFG/MSBNK-BAFG-CSL2311092796.txt index ad90a586cb0..cffca19dbe7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092796.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092796.txt @@ -15,6 +15,7 @@ CH$SMILES: CSc1[nH]c2cc(Cl)c(Oc3cccc(Cl)c3Cl)cc2n1 CH$IUPAC: InChI=1S/C14H9Cl3N2OS/c1-21-14-18-9-5-8(16)12(6-10(9)19-14)20-11-4-2-3-7(15)13(11)17/h2-6H,1H3,(H,18,19) CH$LINK: CAS 68786-66-3 CH$LINK: INCHIKEY NQPDXQQQCQDHHW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000254; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Ethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092797.txt b/BAFG/MSBNK-BAFG-CSL2311092797.txt index 9a6b28f7795..a749010f999 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092797.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092797.txt @@ -15,6 +15,7 @@ CH$SMILES: CSc1[nH]c2cc(Cl)c(Oc3cccc(Cl)c3Cl)cc2n1 CH$IUPAC: InChI=1S/C14H9Cl3N2OS/c1-21-14-18-9-5-8(16)12(6-10(9)19-14)20-11-4-2-3-7(15)13(11)17/h2-6H,1H3,(H,18,19) CH$LINK: CAS 68786-66-3 CH$LINK: INCHIKEY NQPDXQQQCQDHHW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000254; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Ethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092798.txt b/BAFG/MSBNK-BAFG-CSL2311092798.txt index 464a15dc292..d0ef1516fbc 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092798.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092798.txt @@ -15,6 +15,7 @@ CH$SMILES: CSc1[nH]c2cc(Cl)c(Oc3cccc(Cl)c3Cl)cc2n1 CH$IUPAC: InChI=1S/C14H9Cl3N2OS/c1-21-14-18-9-5-8(16)12(6-10(9)19-14)20-11-4-2-3-7(15)13(11)17/h2-6H,1H3,(H,18,19) CH$LINK: CAS 68786-66-3 CH$LINK: INCHIKEY NQPDXQQQCQDHHW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000254; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Ethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092799.txt b/BAFG/MSBNK-BAFG-CSL2311092799.txt index 007db473181..0b3a399051a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092799.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092799.txt @@ -15,6 +15,7 @@ CH$SMILES: NC1=NC(=O)c2ncn(CCC(CO)CO)c2N1 CH$IUPAC: InChI=1S/C10H15N5O3/c11-10-13-8-7(9(18)14-10)12-5-15(8)2-1-6(3-16)4-17/h5-6,16-17H,1-4H2,(H3,11,13,14,18) CH$LINK: CAS 39809-25-1 CH$LINK: INCHIKEY JNTOCHDNEULJHD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23110928.txt b/BAFG/MSBNK-BAFG-CSL23110928.txt index 508adc5b6c8..704219e5b85 100644 --- a/BAFG/MSBNK-BAFG-CSL23110928.txt +++ b/BAFG/MSBNK-BAFG-CSL23110928.txt @@ -14,6 +14,7 @@ CH$SMILES: O=C(C[N+](C)(CC1=CC=CC=C1)C)NCCCCCCCCCCCCCCCC CH$IUPAC: InChI=1S/C27H48N2O/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-28-27(30)25-29(2,3)24-26-21-18-17-19-22-26/h17-19,21-22H,4-16,20,23-25H2,1-3H3/p+1 CH$LINK: CAS 194874-48-1 CH$LINK: INCHIKEY JPYMIDLPHIHRNY-UHFFFAOYSA-O +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109280.txt b/BAFG/MSBNK-BAFG-CSL231109280.txt index b54d56fa820..afdcdc1f6a6 100644 --- a/BAFG/MSBNK-BAFG-CSL231109280.txt +++ b/BAFG/MSBNK-BAFG-CSL231109280.txt @@ -15,6 +15,7 @@ CH$SMILES: C[N+](C)(CCOc1ccccc1)Cc2ccccc2 CH$IUPAC: InChI=1S/C17H22NO/c1-18(2,15-16-9-5-3-6-10-16)13-14-19-17-11-7-4-8-12-17/h3-12H,13-15H2,1-2H3/q+1 CH$LINK: CAS 7181-73-9 CH$LINK: INCHIKEY AVWWVJUMXRXPNF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092800.txt b/BAFG/MSBNK-BAFG-CSL2311092800.txt index 17fffa7dab6..8a87a3a2632 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092800.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092800.txt @@ -15,6 +15,7 @@ CH$SMILES: NC1=NC(=O)c2ncn(CCC(CO)CO)c2N1 CH$IUPAC: InChI=1S/C10H15N5O3/c11-10-13-8-7(9(18)14-10)12-5-15(8)2-1-6(3-16)4-17/h5-6,16-17H,1-4H2,(H3,11,13,14,18) CH$LINK: CAS 39809-25-1 CH$LINK: INCHIKEY JNTOCHDNEULJHD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092801.txt b/BAFG/MSBNK-BAFG-CSL2311092801.txt index 8f71689f93a..c0ac7132706 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092801.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092801.txt @@ -15,6 +15,7 @@ CH$SMILES: NC1=NC(=O)c2ncn(CCC(CO)CO)c2N1 CH$IUPAC: InChI=1S/C10H15N5O3/c11-10-13-8-7(9(18)14-10)12-5-15(8)2-1-6(3-16)4-17/h5-6,16-17H,1-4H2,(H3,11,13,14,18) CH$LINK: CAS 39809-25-1 CH$LINK: INCHIKEY JNTOCHDNEULJHD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092802.txt b/BAFG/MSBNK-BAFG-CSL2311092802.txt index e382f029a22..db577713932 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092802.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092802.txt @@ -15,6 +15,7 @@ CH$SMILES: NC1=NC(=O)c2ncn(CCC(CO)CO)c2N1 CH$IUPAC: InChI=1S/C10H15N5O3/c11-10-13-8-7(9(18)14-10)12-5-15(8)2-1-6(3-16)4-17/h5-6,16-17H,1-4H2,(H3,11,13,14,18) CH$LINK: CAS 39809-25-1 CH$LINK: INCHIKEY JNTOCHDNEULJHD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092803.txt b/BAFG/MSBNK-BAFG-CSL2311092803.txt index c78625de96f..b42e14f41d0 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092803.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092803.txt @@ -15,6 +15,7 @@ CH$SMILES: NC1=NC(=O)c2ncn(CCC(CO)CO)c2N1 CH$IUPAC: InChI=1S/C10H15N5O3/c11-10-13-8-7(9(18)14-10)12-5-15(8)2-1-6(3-16)4-17/h5-6,16-17H,1-4H2,(H3,11,13,14,18) CH$LINK: CAS 39809-25-1 CH$LINK: INCHIKEY JNTOCHDNEULJHD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092804.txt b/BAFG/MSBNK-BAFG-CSL2311092804.txt index 27635c44d5a..b7daeb7ebaf 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092804.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092804.txt @@ -15,6 +15,7 @@ CH$SMILES: NC1=NC(=O)c2ncn(CCC(CO)CO)c2N1 CH$IUPAC: InChI=1S/C10H15N5O3/c11-10-13-8-7(9(18)14-10)12-5-15(8)2-1-6(3-16)4-17/h5-6,16-17H,1-4H2,(H3,11,13,14,18) CH$LINK: CAS 39809-25-1 CH$LINK: INCHIKEY JNTOCHDNEULJHD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092805.txt b/BAFG/MSBNK-BAFG-CSL2311092805.txt index d28a9e5fbf4..b9b43c48e18 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092805.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092805.txt @@ -15,6 +15,7 @@ CH$SMILES: NC1=NC(=O)c2ncn(CCC(CO)CO)c2N1 CH$IUPAC: InChI=1S/C10H15N5O3/c11-10-13-8-7(9(18)14-10)12-5-15(8)2-1-6(3-16)4-17/h5-6,16-17H,1-4H2,(H3,11,13,14,18) CH$LINK: CAS 39809-25-1 CH$LINK: INCHIKEY JNTOCHDNEULJHD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092806.txt b/BAFG/MSBNK-BAFG-CSL2311092806.txt index 3c3258755a7..e6d8abb29c1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092806.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092806.txt @@ -15,6 +15,7 @@ CH$SMILES: NC1=NC(=O)c2ncn(CCC(CO)CO)c2N1 CH$IUPAC: InChI=1S/C10H15N5O3/c11-10-13-8-7(9(18)14-10)12-5-15(8)2-1-6(3-16)4-17/h5-6,16-17H,1-4H2,(H3,11,13,14,18) CH$LINK: CAS 39809-25-1 CH$LINK: INCHIKEY JNTOCHDNEULJHD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092807.txt b/BAFG/MSBNK-BAFG-CSL2311092807.txt index 9df35f4e131..4824985276c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092807.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092807.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCc1nc2c(C)cc(cc2n1Cc3ccc(cc3)c4ccccc4C(O)=O)c5nc6ccccc6n5C CH$IUPAC: InChI=1S/C33H30N4O2/c1-4-9-30-35-31-21(2)18-24(32-34-27-12-7-8-13-28(27)36(32)3)19-29(31)37(30)20-22-14-16-23(17-15-22)25-10-5-6-11-26(25)33(38)39/h5-8,10-19H,4,9,20H2,1-3H3,(H,38,39) CH$LINK: CAS 144701-48-4 CH$LINK: INCHIKEY RMMXLENWKUUMAY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092808.txt b/BAFG/MSBNK-BAFG-CSL2311092808.txt index 00941337ea7..4096c0f16e8 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092808.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092808.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCc1nc2c(C)cc(cc2n1Cc3ccc(cc3)c4ccccc4C(O)=O)c5nc6ccccc6n5C CH$IUPAC: InChI=1S/C33H30N4O2/c1-4-9-30-35-31-21(2)18-24(32-34-27-12-7-8-13-28(27)36(32)3)19-29(31)37(30)20-22-14-16-23(17-15-22)25-10-5-6-11-26(25)33(38)39/h5-8,10-19H,4,9,20H2,1-3H3,(H,38,39) CH$LINK: CAS 144701-48-4 CH$LINK: INCHIKEY RMMXLENWKUUMAY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092809.txt b/BAFG/MSBNK-BAFG-CSL2311092809.txt index ea81d24e54e..3b41477f46b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092809.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092809.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCc1nc2c(C)cc(cc2n1Cc3ccc(cc3)c4ccccc4C(O)=O)c5nc6ccccc6n5C CH$IUPAC: InChI=1S/C33H30N4O2/c1-4-9-30-35-31-21(2)18-24(32-34-27-12-7-8-13-28(27)36(32)3)19-29(31)37(30)20-22-14-16-23(17-15-22)25-10-5-6-11-26(25)33(38)39/h5-8,10-19H,4,9,20H2,1-3H3,(H,38,39) CH$LINK: CAS 144701-48-4 CH$LINK: INCHIKEY RMMXLENWKUUMAY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109281.txt b/BAFG/MSBNK-BAFG-CSL231109281.txt index ffb49873194..cb315dc39a9 100644 --- a/BAFG/MSBNK-BAFG-CSL231109281.txt +++ b/BAFG/MSBNK-BAFG-CSL231109281.txt @@ -15,6 +15,7 @@ CH$SMILES: C[N+](C)(CCOc1ccccc1)Cc2ccccc2 CH$IUPAC: InChI=1S/C17H22NO/c1-18(2,15-16-9-5-3-6-10-16)13-14-19-17-11-7-4-8-12-17/h3-12H,13-15H2,1-2H3/q+1 CH$LINK: CAS 7181-73-9 CH$LINK: INCHIKEY AVWWVJUMXRXPNF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092810.txt b/BAFG/MSBNK-BAFG-CSL2311092810.txt index 786466d5108..913e24431b5 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092810.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092810.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCc1nc2c(C)cc(cc2n1Cc3ccc(cc3)c4ccccc4C(O)=O)c5nc6ccccc6n5C CH$IUPAC: InChI=1S/C33H30N4O2/c1-4-9-30-35-31-21(2)18-24(32-34-27-12-7-8-13-28(27)36(32)3)19-29(31)37(30)20-22-14-16-23(17-15-22)25-10-5-6-11-26(25)33(38)39/h5-8,10-19H,4,9,20H2,1-3H3,(H,38,39) CH$LINK: CAS 144701-48-4 CH$LINK: INCHIKEY RMMXLENWKUUMAY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092811.txt b/BAFG/MSBNK-BAFG-CSL2311092811.txt index e528cf33e48..a1d5ceabc1e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092811.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092811.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCc1nc2c(C)cc(cc2n1Cc3ccc(cc3)c4ccccc4C(O)=O)c5nc6ccccc6n5C CH$IUPAC: InChI=1S/C33H30N4O2/c1-4-9-30-35-31-21(2)18-24(32-34-27-12-7-8-13-28(27)36(32)3)19-29(31)37(30)20-22-14-16-23(17-15-22)25-10-5-6-11-26(25)33(38)39/h5-8,10-19H,4,9,20H2,1-3H3,(H,38,39) CH$LINK: CAS 144701-48-4 CH$LINK: INCHIKEY RMMXLENWKUUMAY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092812.txt b/BAFG/MSBNK-BAFG-CSL2311092812.txt index 4ea78a94a13..ed4d7b16d2f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092812.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092812.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCc1nc2c(C)cc(cc2n1Cc3ccc(cc3)c4ccccc4C(O)=O)c5nc6ccccc6n5C CH$IUPAC: InChI=1S/C33H30N4O2/c1-4-9-30-35-31-21(2)18-24(32-34-27-12-7-8-13-28(27)36(32)3)19-29(31)37(30)20-22-14-16-23(17-15-22)25-10-5-6-11-26(25)33(38)39/h5-8,10-19H,4,9,20H2,1-3H3,(H,38,39) CH$LINK: CAS 144701-48-4 CH$LINK: INCHIKEY RMMXLENWKUUMAY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092813.txt b/BAFG/MSBNK-BAFG-CSL2311092813.txt index faabc9b9831..960dc0d5542 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092813.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092813.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCc1nc2c(C)cc(cc2n1Cc3ccc(cc3)c4ccccc4C(O)=O)c5nc6ccccc6n5C CH$IUPAC: InChI=1S/C33H30N4O2/c1-4-9-30-35-31-21(2)18-24(32-34-27-12-7-8-13-28(27)36(32)3)19-29(31)37(30)20-22-14-16-23(17-15-22)25-10-5-6-11-26(25)33(38)39/h5-8,10-19H,4,9,20H2,1-3H3,(H,38,39) CH$LINK: CAS 144701-48-4 CH$LINK: INCHIKEY RMMXLENWKUUMAY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092814.txt b/BAFG/MSBNK-BAFG-CSL2311092814.txt index ef39d061b38..e4b23d33ed1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092814.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092814.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCc1nc2c(C)cc(cc2n1Cc3ccc(cc3)c4ccccc4C(O)=O)c5nc6ccccc6n5C CH$IUPAC: InChI=1S/C33H30N4O2/c1-4-9-30-35-31-21(2)18-24(32-34-27-12-7-8-13-28(27)36(32)3)19-29(31)37(30)20-22-14-16-23(17-15-22)25-10-5-6-11-26(25)33(38)39/h5-8,10-19H,4,9,20H2,1-3H3,(H,38,39) CH$LINK: CAS 144701-48-4 CH$LINK: INCHIKEY RMMXLENWKUUMAY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092815.txt b/BAFG/MSBNK-BAFG-CSL2311092815.txt index f6227de4a86..9beecbf2ba7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092815.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092815.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCc1nc2c(C)cc(cc2n1Cc3ccc(cc3)c4ccccc4C(O)=O)c5nc6ccccc6n5C CH$IUPAC: InChI=1S/C33H30N4O2/c1-4-9-30-35-31-21(2)18-24(32-34-27-12-7-8-13-28(27)36(32)3)19-29(31)37(30)20-22-14-16-23(17-15-22)25-10-5-6-11-26(25)33(38)39/h5-8,10-19H,4,9,20H2,1-3H3,(H,38,39) CH$LINK: CAS 144701-48-4 CH$LINK: INCHIKEY RMMXLENWKUUMAY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092816.txt b/BAFG/MSBNK-BAFG-CSL2311092816.txt index e7f6df4098d..637ed9bbff1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092816.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092816.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCc1nc2c(C)cc(cc2n1Cc3ccc(cc3)c4ccccc4C(O)=O)c5nc6ccccc6n5C CH$IUPAC: InChI=1S/C33H30N4O2/c1-4-9-30-35-31-21(2)18-24(32-34-27-12-7-8-13-28(27)36(32)3)19-29(31)37(30)20-22-14-16-23(17-15-22)25-10-5-6-11-26(25)33(38)39/h5-8,10-19H,4,9,20H2,1-3H3,(H,38,39) CH$LINK: CAS 144701-48-4 CH$LINK: INCHIKEY RMMXLENWKUUMAY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092817.txt b/BAFG/MSBNK-BAFG-CSL2311092817.txt index c5f415cd710..2e96c218171 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092817.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092817.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCc1nc2c(C)cc(cc2n1Cc3ccc(cc3)c4ccccc4C(O)=O)c5nc6ccccc6n5C CH$IUPAC: InChI=1S/C33H30N4O2/c1-4-9-30-35-31-21(2)18-24(32-34-27-12-7-8-13-28(27)36(32)3)19-29(31)37(30)20-22-14-16-23(17-15-22)25-10-5-6-11-26(25)33(38)39/h5-8,10-19H,4,9,20H2,1-3H3,(H,38,39) CH$LINK: CAS 144701-48-4 CH$LINK: INCHIKEY RMMXLENWKUUMAY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092818.txt b/BAFG/MSBNK-BAFG-CSL2311092818.txt index 23f88393291..7ade819d7a6 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092818.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092818.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCc1nc2c(C)cc(cc2n1Cc3ccc(cc3)c4ccccc4C(O)=O)c5nc6ccccc6n5C CH$IUPAC: InChI=1S/C33H30N4O2/c1-4-9-30-35-31-21(2)18-24(32-34-27-12-7-8-13-28(27)36(32)3)19-29(31)37(30)20-22-14-16-23(17-15-22)25-10-5-6-11-26(25)33(38)39/h5-8,10-19H,4,9,20H2,1-3H3,(H,38,39) CH$LINK: CAS 144701-48-4 CH$LINK: INCHIKEY RMMXLENWKUUMAY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092819.txt b/BAFG/MSBNK-BAFG-CSL2311092819.txt index a6aa9558828..ac6b42b4f1b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092819.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092819.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCc1nc2c(C)cc(cc2n1Cc3ccc(cc3)c4ccccc4C(O)=O)c5nc6ccccc6n5C CH$IUPAC: InChI=1S/C33H30N4O2/c1-4-9-30-35-31-21(2)18-24(32-34-27-12-7-8-13-28(27)36(32)3)19-29(31)37(30)20-22-14-16-23(17-15-22)25-10-5-6-11-26(25)33(38)39/h5-8,10-19H,4,9,20H2,1-3H3,(H,38,39) CH$LINK: CAS 144701-48-4 CH$LINK: INCHIKEY RMMXLENWKUUMAY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109282.txt b/BAFG/MSBNK-BAFG-CSL231109282.txt index 8273aebe72d..7371245768b 100644 --- a/BAFG/MSBNK-BAFG-CSL231109282.txt +++ b/BAFG/MSBNK-BAFG-CSL231109282.txt @@ -15,6 +15,7 @@ CH$SMILES: C[N+](C)(CCOc1ccccc1)Cc2ccccc2 CH$IUPAC: InChI=1S/C17H22NO/c1-18(2,15-16-9-5-3-6-10-16)13-14-19-17-11-7-4-8-12-17/h3-12H,13-15H2,1-2H3/q+1 CH$LINK: CAS 7181-73-9 CH$LINK: INCHIKEY AVWWVJUMXRXPNF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092820.txt b/BAFG/MSBNK-BAFG-CSL2311092820.txt index 67c2e3cbb43..f2fe9cdf06e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092820.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092820.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCc1nc2c(C)cc(cc2n1Cc3ccc(cc3)c4ccccc4C(O)=O)c5nc6ccccc6n5C CH$IUPAC: InChI=1S/C33H30N4O2/c1-4-9-30-35-31-21(2)18-24(32-34-27-12-7-8-13-28(27)36(32)3)19-29(31)37(30)20-22-14-16-23(17-15-22)25-10-5-6-11-26(25)33(38)39/h5-8,10-19H,4,9,20H2,1-3H3,(H,38,39) CH$LINK: CAS 144701-48-4 CH$LINK: INCHIKEY RMMXLENWKUUMAY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092821.txt b/BAFG/MSBNK-BAFG-CSL2311092821.txt index 24f5fe3f7a1..73a00ebcabc 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092821.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092821.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCc1nc2c(C)cc(cc2n1Cc3ccc(cc3)c4ccccc4C(O)=O)c5nc6ccccc6n5C CH$IUPAC: InChI=1S/C33H30N4O2/c1-4-9-30-35-31-21(2)18-24(32-34-27-12-7-8-13-28(27)36(32)3)19-29(31)37(30)20-22-14-16-23(17-15-22)25-10-5-6-11-26(25)33(38)39/h5-8,10-19H,4,9,20H2,1-3H3,(H,38,39) CH$LINK: CAS 144701-48-4 CH$LINK: INCHIKEY RMMXLENWKUUMAY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092822.txt b/BAFG/MSBNK-BAFG-CSL2311092822.txt index d42ddc81835..6b082e04538 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092822.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092822.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCc1nc2c(C)cc(cc2n1Cc3ccc(cc3)c4ccccc4C(O)=O)c5nc6ccccc6n5C CH$IUPAC: InChI=1S/C33H30N4O2/c1-4-9-30-35-31-21(2)18-24(32-34-27-12-7-8-13-28(27)36(32)3)19-29(31)37(30)20-22-14-16-23(17-15-22)25-10-5-6-11-26(25)33(38)39/h5-8,10-19H,4,9,20H2,1-3H3,(H,38,39) CH$LINK: CAS 144701-48-4 CH$LINK: INCHIKEY RMMXLENWKUUMAY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092823.txt b/BAFG/MSBNK-BAFG-CSL2311092823.txt index 31e35267c0a..f4a5ebf34a0 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092823.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092823.txt @@ -15,6 +15,7 @@ CH$SMILES: Clc1ccc2n[nH]nc2c1 CH$IUPAC: InChI=1S/C6H4ClN3/c7-4-1-2-5-6(3-4)9-10-8-5/h1-3H,(H,8,9,10) CH$LINK: CAS 94-97-3 CH$LINK: INCHIKEY PZBQVZFITSVHAW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000315; Organic compounds; Organoheterocyclic compounds; Benzotriazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092824.txt b/BAFG/MSBNK-BAFG-CSL2311092824.txt index b2a2450444a..5f44527c844 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092824.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092824.txt @@ -15,6 +15,7 @@ CH$SMILES: Clc1ccc2n[nH]nc2c1 CH$IUPAC: InChI=1S/C6H4ClN3/c7-4-1-2-5-6(3-4)9-10-8-5/h1-3H,(H,8,9,10) CH$LINK: CAS 94-97-3 CH$LINK: INCHIKEY PZBQVZFITSVHAW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000315; Organic compounds; Organoheterocyclic compounds; Benzotriazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092825.txt b/BAFG/MSBNK-BAFG-CSL2311092825.txt index 794c493c2ea..45006d1819b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092825.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092825.txt @@ -15,6 +15,7 @@ CH$SMILES: Clc1ccc2n[nH]nc2c1 CH$IUPAC: InChI=1S/C6H4ClN3/c7-4-1-2-5-6(3-4)9-10-8-5/h1-3H,(H,8,9,10) CH$LINK: CAS 94-97-3 CH$LINK: INCHIKEY PZBQVZFITSVHAW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000315; Organic compounds; Organoheterocyclic compounds; Benzotriazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092826.txt b/BAFG/MSBNK-BAFG-CSL2311092826.txt index 2b82c291d05..afc6d3379eb 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092826.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092826.txt @@ -15,6 +15,7 @@ CH$SMILES: Clc1ccc2n[nH]nc2c1 CH$IUPAC: InChI=1S/C6H4ClN3/c7-4-1-2-5-6(3-4)9-10-8-5/h1-3H,(H,8,9,10) CH$LINK: CAS 94-97-3 CH$LINK: INCHIKEY PZBQVZFITSVHAW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000315; Organic compounds; Organoheterocyclic compounds; Benzotriazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092827.txt b/BAFG/MSBNK-BAFG-CSL2311092827.txt index b5c7164c923..1c9d37dfc4a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092827.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092827.txt @@ -15,6 +15,7 @@ CH$SMILES: Clc1ccc2n[nH]nc2c1 CH$IUPAC: InChI=1S/C6H4ClN3/c7-4-1-2-5-6(3-4)9-10-8-5/h1-3H,(H,8,9,10) CH$LINK: CAS 94-97-3 CH$LINK: INCHIKEY PZBQVZFITSVHAW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000315; Organic compounds; Organoheterocyclic compounds; Benzotriazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092828.txt b/BAFG/MSBNK-BAFG-CSL2311092828.txt index 549df65604a..7416bad0cac 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092828.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092828.txt @@ -15,6 +15,7 @@ CH$SMILES: Clc1ccc2n[nH]nc2c1 CH$IUPAC: InChI=1S/C6H4ClN3/c7-4-1-2-5-6(3-4)9-10-8-5/h1-3H,(H,8,9,10) CH$LINK: CAS 94-97-3 CH$LINK: INCHIKEY PZBQVZFITSVHAW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000315; Organic compounds; Organoheterocyclic compounds; Benzotriazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092829.txt b/BAFG/MSBNK-BAFG-CSL2311092829.txt index af4c0c1e0cc..4d64c23e294 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092829.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092829.txt @@ -15,6 +15,7 @@ CH$SMILES: Clc1ccc2n[nH]nc2c1 CH$IUPAC: InChI=1S/C6H4ClN3/c7-4-1-2-5-6(3-4)9-10-8-5/h1-3H,(H,8,9,10) CH$LINK: CAS 94-97-3 CH$LINK: INCHIKEY PZBQVZFITSVHAW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000315; Organic compounds; Organoheterocyclic compounds; Benzotriazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109283.txt b/BAFG/MSBNK-BAFG-CSL231109283.txt index 36721ee37db..9879571c172 100644 --- a/BAFG/MSBNK-BAFG-CSL231109283.txt +++ b/BAFG/MSBNK-BAFG-CSL231109283.txt @@ -15,6 +15,7 @@ CH$SMILES: C[N+](C)(CCOc1ccccc1)Cc2ccccc2 CH$IUPAC: InChI=1S/C17H22NO/c1-18(2,15-16-9-5-3-6-10-16)13-14-19-17-11-7-4-8-12-17/h3-12H,13-15H2,1-2H3/q+1 CH$LINK: CAS 7181-73-9 CH$LINK: INCHIKEY AVWWVJUMXRXPNF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092830.txt b/BAFG/MSBNK-BAFG-CSL2311092830.txt index b1189023598..033f9756cc6 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092830.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092830.txt @@ -15,6 +15,7 @@ CH$SMILES: Clc1ccc2n[nH]nc2c1 CH$IUPAC: InChI=1S/C6H4ClN3/c7-4-1-2-5-6(3-4)9-10-8-5/h1-3H,(H,8,9,10) CH$LINK: CAS 94-97-3 CH$LINK: INCHIKEY PZBQVZFITSVHAW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000315; Organic compounds; Organoheterocyclic compounds; Benzotriazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092831.txt b/BAFG/MSBNK-BAFG-CSL2311092831.txt index 4c04cf73b5d..e812fb595a7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092831.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092831.txt @@ -15,6 +15,7 @@ CH$SMILES: Clc1ccc2n[nH]nc2c1 CH$IUPAC: InChI=1S/C6H4ClN3/c7-4-1-2-5-6(3-4)9-10-8-5/h1-3H,(H,8,9,10) CH$LINK: CAS 94-97-3 CH$LINK: INCHIKEY PZBQVZFITSVHAW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000315; Organic compounds; Organoheterocyclic compounds; Benzotriazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092832.txt b/BAFG/MSBNK-BAFG-CSL2311092832.txt index 614ec27bf84..c91c9021352 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092832.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092832.txt @@ -15,6 +15,7 @@ CH$SMILES: Clc1ccc2n[nH]nc2c1 CH$IUPAC: InChI=1S/C6H4ClN3/c7-4-1-2-5-6(3-4)9-10-8-5/h1-3H,(H,8,9,10) CH$LINK: CAS 94-97-3 CH$LINK: INCHIKEY PZBQVZFITSVHAW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000315; Organic compounds; Organoheterocyclic compounds; Benzotriazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092833.txt b/BAFG/MSBNK-BAFG-CSL2311092833.txt index 25039d1130f..c52c8c3c8ca 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092833.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092833.txt @@ -15,6 +15,7 @@ CH$SMILES: Clc1ccc2n[nH]nc2c1 CH$IUPAC: InChI=1S/C6H4ClN3/c7-4-1-2-5-6(3-4)9-10-8-5/h1-3H,(H,8,9,10) CH$LINK: CAS 94-97-3 CH$LINK: INCHIKEY PZBQVZFITSVHAW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000315; Organic compounds; Organoheterocyclic compounds; Benzotriazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092834.txt b/BAFG/MSBNK-BAFG-CSL2311092834.txt index 6fa0041a243..7cd87b2ca18 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092834.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092834.txt @@ -15,6 +15,7 @@ CH$SMILES: Clc1ccc2n[nH]nc2c1 CH$IUPAC: InChI=1S/C6H4ClN3/c7-4-1-2-5-6(3-4)9-10-8-5/h1-3H,(H,8,9,10) CH$LINK: CAS 94-97-3 CH$LINK: INCHIKEY PZBQVZFITSVHAW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000315; Organic compounds; Organoheterocyclic compounds; Benzotriazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092835.txt b/BAFG/MSBNK-BAFG-CSL2311092835.txt index 790035e0951..e4b1981ff47 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092835.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092835.txt @@ -15,6 +15,7 @@ CH$SMILES: Clc1ccc2n[nH]nc2c1 CH$IUPAC: InChI=1S/C6H4ClN3/c7-4-1-2-5-6(3-4)9-10-8-5/h1-3H,(H,8,9,10) CH$LINK: CAS 94-97-3 CH$LINK: INCHIKEY PZBQVZFITSVHAW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000315; Organic compounds; Organoheterocyclic compounds; Benzotriazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092836.txt b/BAFG/MSBNK-BAFG-CSL2311092836.txt index bf3dfc56e45..cdacaadb4bb 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092836.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092836.txt @@ -15,6 +15,7 @@ CH$SMILES: Clc1ccc2n[nH]nc2c1 CH$IUPAC: InChI=1S/C6H4ClN3/c7-4-1-2-5-6(3-4)9-10-8-5/h1-3H,(H,8,9,10) CH$LINK: CAS 94-97-3 CH$LINK: INCHIKEY PZBQVZFITSVHAW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000315; Organic compounds; Organoheterocyclic compounds; Benzotriazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092837.txt b/BAFG/MSBNK-BAFG-CSL2311092837.txt index 35d4da172d2..1864b2c6d34 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092837.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092837.txt @@ -15,6 +15,7 @@ CH$SMILES: Clc1ccc2n[nH]nc2c1 CH$IUPAC: InChI=1S/C6H4ClN3/c7-4-1-2-5-6(3-4)9-10-8-5/h1-3H,(H,8,9,10) CH$LINK: CAS 94-97-3 CH$LINK: INCHIKEY PZBQVZFITSVHAW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000315; Organic compounds; Organoheterocyclic compounds; Benzotriazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092838.txt b/BAFG/MSBNK-BAFG-CSL2311092838.txt index 7071b3040c0..f81233095c6 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092838.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092838.txt @@ -15,6 +15,7 @@ CH$SMILES: Clc1ccc2n[nH]nc2c1 CH$IUPAC: InChI=1S/C6H4ClN3/c7-4-1-2-5-6(3-4)9-10-8-5/h1-3H,(H,8,9,10) CH$LINK: CAS 94-97-3 CH$LINK: INCHIKEY PZBQVZFITSVHAW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000315; Organic compounds; Organoheterocyclic compounds; Benzotriazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092839.txt b/BAFG/MSBNK-BAFG-CSL2311092839.txt index 0701d4ba9b2..6f68c4d80e2 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092839.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092839.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C(=O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I CH$IUPAC: InChI=1S/C17H22I3N3O8/c1-23(9(29)6-26)15-13(19)10(16(30)21-2-7(27)4-24)12(18)11(14(15)20)17(31)22-3-8(28)5-25/h7-8,24-28H,2-6H2,1H3,(H,21,30)(H,22,31) CH$LINK: CAS 78649-41-9 CH$LINK: INCHIKEY NJKDOADNQSYQEV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109284.txt b/BAFG/MSBNK-BAFG-CSL231109284.txt index 4ec25d7f6b1..76e8c2dc10c 100644 --- a/BAFG/MSBNK-BAFG-CSL231109284.txt +++ b/BAFG/MSBNK-BAFG-CSL231109284.txt @@ -15,6 +15,7 @@ CH$SMILES: C[N+](C)(CCOc1ccccc1)Cc2ccccc2 CH$IUPAC: InChI=1S/C17H22NO/c1-18(2,15-16-9-5-3-6-10-16)13-14-19-17-11-7-4-8-12-17/h3-12H,13-15H2,1-2H3/q+1 CH$LINK: CAS 7181-73-9 CH$LINK: INCHIKEY AVWWVJUMXRXPNF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092840.txt b/BAFG/MSBNK-BAFG-CSL2311092840.txt index 2a50b3edfe4..08af12a48cc 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092840.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092840.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C(=O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I CH$IUPAC: InChI=1S/C17H22I3N3O8/c1-23(9(29)6-26)15-13(19)10(16(30)21-2-7(27)4-24)12(18)11(14(15)20)17(31)22-3-8(28)5-25/h7-8,24-28H,2-6H2,1H3,(H,21,30)(H,22,31) CH$LINK: CAS 78649-41-9 CH$LINK: INCHIKEY NJKDOADNQSYQEV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092841.txt b/BAFG/MSBNK-BAFG-CSL2311092841.txt index 8612f5dc122..fe4cefa67bc 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092841.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092841.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C(=O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I CH$IUPAC: InChI=1S/C17H22I3N3O8/c1-23(9(29)6-26)15-13(19)10(16(30)21-2-7(27)4-24)12(18)11(14(15)20)17(31)22-3-8(28)5-25/h7-8,24-28H,2-6H2,1H3,(H,21,30)(H,22,31) CH$LINK: CAS 78649-41-9 CH$LINK: INCHIKEY NJKDOADNQSYQEV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092842.txt b/BAFG/MSBNK-BAFG-CSL2311092842.txt index eed69c73d68..c7573d686c7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092842.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092842.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C(=O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I CH$IUPAC: InChI=1S/C17H22I3N3O8/c1-23(9(29)6-26)15-13(19)10(16(30)21-2-7(27)4-24)12(18)11(14(15)20)17(31)22-3-8(28)5-25/h7-8,24-28H,2-6H2,1H3,(H,21,30)(H,22,31) CH$LINK: CAS 78649-41-9 CH$LINK: INCHIKEY NJKDOADNQSYQEV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092843.txt b/BAFG/MSBNK-BAFG-CSL2311092843.txt index b597691365a..b5490238988 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092843.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092843.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C(=O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I CH$IUPAC: InChI=1S/C17H22I3N3O8/c1-23(9(29)6-26)15-13(19)10(16(30)21-2-7(27)4-24)12(18)11(14(15)20)17(31)22-3-8(28)5-25/h7-8,24-28H,2-6H2,1H3,(H,21,30)(H,22,31) CH$LINK: CAS 78649-41-9 CH$LINK: INCHIKEY NJKDOADNQSYQEV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092844.txt b/BAFG/MSBNK-BAFG-CSL2311092844.txt index 20b37d15ede..53ffb8d9d73 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092844.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092844.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C(=O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I CH$IUPAC: InChI=1S/C17H22I3N3O8/c1-23(9(29)6-26)15-13(19)10(16(30)21-2-7(27)4-24)12(18)11(14(15)20)17(31)22-3-8(28)5-25/h7-8,24-28H,2-6H2,1H3,(H,21,30)(H,22,31) CH$LINK: CAS 78649-41-9 CH$LINK: INCHIKEY NJKDOADNQSYQEV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092845.txt b/BAFG/MSBNK-BAFG-CSL2311092845.txt index 8bd1c92d1a2..b858cfd0702 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092845.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092845.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C(=O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I CH$IUPAC: InChI=1S/C17H22I3N3O8/c1-23(9(29)6-26)15-13(19)10(16(30)21-2-7(27)4-24)12(18)11(14(15)20)17(31)22-3-8(28)5-25/h7-8,24-28H,2-6H2,1H3,(H,21,30)(H,22,31) CH$LINK: CAS 78649-41-9 CH$LINK: INCHIKEY NJKDOADNQSYQEV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092846.txt b/BAFG/MSBNK-BAFG-CSL2311092846.txt index 7ef00187d58..a1a2a98c1cb 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092846.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092846.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C(=O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I CH$IUPAC: InChI=1S/C17H22I3N3O8/c1-23(9(29)6-26)15-13(19)10(16(30)21-2-7(27)4-24)12(18)11(14(15)20)17(31)22-3-8(28)5-25/h7-8,24-28H,2-6H2,1H3,(H,21,30)(H,22,31) CH$LINK: CAS 78649-41-9 CH$LINK: INCHIKEY NJKDOADNQSYQEV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092847.txt b/BAFG/MSBNK-BAFG-CSL2311092847.txt index 9db958177bc..45885086f7e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092847.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092847.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C(=O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I CH$IUPAC: InChI=1S/C17H22I3N3O8/c1-23(9(29)6-26)15-13(19)10(16(30)21-2-7(27)4-24)12(18)11(14(15)20)17(31)22-3-8(28)5-25/h7-8,24-28H,2-6H2,1H3,(H,21,30)(H,22,31) CH$LINK: CAS 78649-41-9 CH$LINK: INCHIKEY NJKDOADNQSYQEV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092848.txt b/BAFG/MSBNK-BAFG-CSL2311092848.txt index 709da0dcbdd..bf47b834bf5 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092848.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092848.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C(=O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I CH$IUPAC: InChI=1S/C17H22I3N3O8/c1-23(9(29)6-26)15-13(19)10(16(30)21-2-7(27)4-24)12(18)11(14(15)20)17(31)22-3-8(28)5-25/h7-8,24-28H,2-6H2,1H3,(H,21,30)(H,22,31) CH$LINK: CAS 78649-41-9 CH$LINK: INCHIKEY NJKDOADNQSYQEV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092849.txt b/BAFG/MSBNK-BAFG-CSL2311092849.txt index e50dbb3180f..c2a051c09b8 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092849.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092849.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C(=O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I CH$IUPAC: InChI=1S/C17H22I3N3O8/c1-23(9(29)6-26)15-13(19)10(16(30)21-2-7(27)4-24)12(18)11(14(15)20)17(31)22-3-8(28)5-25/h7-8,24-28H,2-6H2,1H3,(H,21,30)(H,22,31) CH$LINK: CAS 78649-41-9 CH$LINK: INCHIKEY NJKDOADNQSYQEV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109285.txt b/BAFG/MSBNK-BAFG-CSL231109285.txt index b5ceb01fd72..48be673339e 100644 --- a/BAFG/MSBNK-BAFG-CSL231109285.txt +++ b/BAFG/MSBNK-BAFG-CSL231109285.txt @@ -15,6 +15,7 @@ CH$SMILES: C[N+](C)(CCOc1ccccc1)Cc2ccccc2 CH$IUPAC: InChI=1S/C17H22NO/c1-18(2,15-16-9-5-3-6-10-16)13-14-19-17-11-7-4-8-12-17/h3-12H,13-15H2,1-2H3/q+1 CH$LINK: CAS 7181-73-9 CH$LINK: INCHIKEY AVWWVJUMXRXPNF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092850.txt b/BAFG/MSBNK-BAFG-CSL2311092850.txt index 7579360b3d4..e71dd172afa 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092850.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092850.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C(=O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I CH$IUPAC: InChI=1S/C17H22I3N3O8/c1-23(9(29)6-26)15-13(19)10(16(30)21-2-7(27)4-24)12(18)11(14(15)20)17(31)22-3-8(28)5-25/h7-8,24-28H,2-6H2,1H3,(H,21,30)(H,22,31) CH$LINK: CAS 78649-41-9 CH$LINK: INCHIKEY NJKDOADNQSYQEV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092851.txt b/BAFG/MSBNK-BAFG-CSL2311092851.txt index 9658a118c78..24b2f8728d6 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092851.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092851.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C(=O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I CH$IUPAC: InChI=1S/C17H22I3N3O8/c1-23(9(29)6-26)15-13(19)10(16(30)21-2-7(27)4-24)12(18)11(14(15)20)17(31)22-3-8(28)5-25/h7-8,24-28H,2-6H2,1H3,(H,21,30)(H,22,31) CH$LINK: CAS 78649-41-9 CH$LINK: INCHIKEY NJKDOADNQSYQEV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092852.txt b/BAFG/MSBNK-BAFG-CSL2311092852.txt index 86007575d3d..1a449099a5a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092852.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092852.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C(=O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I CH$IUPAC: InChI=1S/C17H22I3N3O8/c1-23(9(29)6-26)15-13(19)10(16(30)21-2-7(27)4-24)12(18)11(14(15)20)17(31)22-3-8(28)5-25/h7-8,24-28H,2-6H2,1H3,(H,21,30)(H,22,31) CH$LINK: CAS 78649-41-9 CH$LINK: INCHIKEY NJKDOADNQSYQEV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092853.txt b/BAFG/MSBNK-BAFG-CSL2311092853.txt index d4c6b677b30..a0aa10e6b57 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092853.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092853.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C(=O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I CH$IUPAC: InChI=1S/C17H22I3N3O8/c1-23(9(29)6-26)15-13(19)10(16(30)21-2-7(27)4-24)12(18)11(14(15)20)17(31)22-3-8(28)5-25/h7-8,24-28H,2-6H2,1H3,(H,21,30)(H,22,31) CH$LINK: CAS 78649-41-9 CH$LINK: INCHIKEY NJKDOADNQSYQEV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092854.txt b/BAFG/MSBNK-BAFG-CSL2311092854.txt index 50c3eb29e38..ecbb62f65e1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092854.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092854.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C(=O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I CH$IUPAC: InChI=1S/C17H22I3N3O8/c1-23(9(29)6-26)15-13(19)10(16(30)21-2-7(27)4-24)12(18)11(14(15)20)17(31)22-3-8(28)5-25/h7-8,24-28H,2-6H2,1H3,(H,21,30)(H,22,31) CH$LINK: CAS 78649-41-9 CH$LINK: INCHIKEY NJKDOADNQSYQEV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092855.txt b/BAFG/MSBNK-BAFG-CSL2311092855.txt index 2d0579ed4a5..74f2808f78d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092855.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092855.txt @@ -15,6 +15,7 @@ CH$SMILES: OCC1OC(C(O)C1O)N2NC=C3C(=O)N=CN=C23 CH$IUPAC: InChI=1S/C10H12N4O5/c15-2-5-6(16)7(17)10(19-5)14-8-4(1-13-14)9(18)12-3-11-8/h1,3,5-7,10,13,15-17H,2H2 CH$LINK: CAS 16220-07-8 CH$LINK: INCHIKEY UKNHQPDCWMADJW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003750; Organic compounds; Nucleosides, nucleotides, and analogues; Pyrazolo[3,4-d]pyrimidine glycosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092856.txt b/BAFG/MSBNK-BAFG-CSL2311092856.txt index 8b12c347f45..9ce6fbc4ce4 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092856.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092856.txt @@ -15,6 +15,7 @@ CH$SMILES: OCC1OC(C(O)C1O)N2NC=C3C(=O)N=CN=C23 CH$IUPAC: InChI=1S/C10H12N4O5/c15-2-5-6(16)7(17)10(19-5)14-8-4(1-13-14)9(18)12-3-11-8/h1,3,5-7,10,13,15-17H,2H2 CH$LINK: CAS 16220-07-8 CH$LINK: INCHIKEY UKNHQPDCWMADJW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003750; Organic compounds; Nucleosides, nucleotides, and analogues; Pyrazolo[3,4-d]pyrimidine glycosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092857.txt b/BAFG/MSBNK-BAFG-CSL2311092857.txt index 347d318be75..0feea2e5689 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092857.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092857.txt @@ -15,6 +15,7 @@ CH$SMILES: OCC1OC(C(O)C1O)N2NC=C3C(=O)N=CN=C23 CH$IUPAC: InChI=1S/C10H12N4O5/c15-2-5-6(16)7(17)10(19-5)14-8-4(1-13-14)9(18)12-3-11-8/h1,3,5-7,10,13,15-17H,2H2 CH$LINK: CAS 16220-07-8 CH$LINK: INCHIKEY UKNHQPDCWMADJW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003750; Organic compounds; Nucleosides, nucleotides, and analogues; Pyrazolo[3,4-d]pyrimidine glycosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092858.txt b/BAFG/MSBNK-BAFG-CSL2311092858.txt index a5dc11371ec..fbca2b5fa04 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092858.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092858.txt @@ -15,6 +15,7 @@ CH$SMILES: OCC1OC(C(O)C1O)N2NC=C3C(=O)N=CN=C23 CH$IUPAC: InChI=1S/C10H12N4O5/c15-2-5-6(16)7(17)10(19-5)14-8-4(1-13-14)9(18)12-3-11-8/h1,3,5-7,10,13,15-17H,2H2 CH$LINK: CAS 16220-07-8 CH$LINK: INCHIKEY UKNHQPDCWMADJW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003750; Organic compounds; Nucleosides, nucleotides, and analogues; Pyrazolo[3,4-d]pyrimidine glycosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092859.txt b/BAFG/MSBNK-BAFG-CSL2311092859.txt index 31e2bd2f8ca..030029d9dac 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092859.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092859.txt @@ -15,6 +15,7 @@ CH$SMILES: OCC1OC(C(O)C1O)N2NC=C3C(=O)N=CN=C23 CH$IUPAC: InChI=1S/C10H12N4O5/c15-2-5-6(16)7(17)10(19-5)14-8-4(1-13-14)9(18)12-3-11-8/h1,3,5-7,10,13,15-17H,2H2 CH$LINK: CAS 16220-07-8 CH$LINK: INCHIKEY UKNHQPDCWMADJW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003750; Organic compounds; Nucleosides, nucleotides, and analogues; Pyrazolo[3,4-d]pyrimidine glycosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109286.txt b/BAFG/MSBNK-BAFG-CSL231109286.txt index b25aa3e80d2..e6d4172cd2b 100644 --- a/BAFG/MSBNK-BAFG-CSL231109286.txt +++ b/BAFG/MSBNK-BAFG-CSL231109286.txt @@ -15,6 +15,7 @@ CH$SMILES: C[N+](C)(CCOc1ccccc1)Cc2ccccc2 CH$IUPAC: InChI=1S/C17H22NO/c1-18(2,15-16-9-5-3-6-10-16)13-14-19-17-11-7-4-8-12-17/h3-12H,13-15H2,1-2H3/q+1 CH$LINK: CAS 7181-73-9 CH$LINK: INCHIKEY AVWWVJUMXRXPNF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092860.txt b/BAFG/MSBNK-BAFG-CSL2311092860.txt index 9c8e9f03f03..e7ecb055d21 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092860.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092860.txt @@ -15,6 +15,7 @@ CH$SMILES: OCC1OC(C(O)C1O)N2NC=C3C(=O)N=CN=C23 CH$IUPAC: InChI=1S/C10H12N4O5/c15-2-5-6(16)7(17)10(19-5)14-8-4(1-13-14)9(18)12-3-11-8/h1,3,5-7,10,13,15-17H,2H2 CH$LINK: CAS 16220-07-8 CH$LINK: INCHIKEY UKNHQPDCWMADJW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003750; Organic compounds; Nucleosides, nucleotides, and analogues; Pyrazolo[3,4-d]pyrimidine glycosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092861.txt b/BAFG/MSBNK-BAFG-CSL2311092861.txt index e4fe5f1a259..5b10b094b13 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092861.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092861.txt @@ -15,6 +15,7 @@ CH$SMILES: OCC1OC(C(O)C1O)N2NC=C3C(=O)N=CN=C23 CH$IUPAC: InChI=1S/C10H12N4O5/c15-2-5-6(16)7(17)10(19-5)14-8-4(1-13-14)9(18)12-3-11-8/h1,3,5-7,10,13,15-17H,2H2 CH$LINK: CAS 16220-07-8 CH$LINK: INCHIKEY UKNHQPDCWMADJW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003750; Organic compounds; Nucleosides, nucleotides, and analogues; Pyrazolo[3,4-d]pyrimidine glycosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092862.txt b/BAFG/MSBNK-BAFG-CSL2311092862.txt index 79b9c8673ef..c9982dec170 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092862.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092862.txt @@ -15,6 +15,7 @@ CH$SMILES: OCC1OC(C(O)C1O)N2NC=C3C(=O)N=CN=C23 CH$IUPAC: InChI=1S/C10H12N4O5/c15-2-5-6(16)7(17)10(19-5)14-8-4(1-13-14)9(18)12-3-11-8/h1,3,5-7,10,13,15-17H,2H2 CH$LINK: CAS 16220-07-8 CH$LINK: INCHIKEY UKNHQPDCWMADJW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003750; Organic compounds; Nucleosides, nucleotides, and analogues; Pyrazolo[3,4-d]pyrimidine glycosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092863.txt b/BAFG/MSBNK-BAFG-CSL2311092863.txt index bbee12fd76c..40985710493 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092863.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092863.txt @@ -15,6 +15,7 @@ CH$SMILES: OCC1OC(C(O)C1O)N2NC=C3C(=O)N=CN=C23 CH$IUPAC: InChI=1S/C10H12N4O5/c15-2-5-6(16)7(17)10(19-5)14-8-4(1-13-14)9(18)12-3-11-8/h1,3,5-7,10,13,15-17H,2H2 CH$LINK: CAS 16220-07-8 CH$LINK: INCHIKEY UKNHQPDCWMADJW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003750; Organic compounds; Nucleosides, nucleotides, and analogues; Pyrazolo[3,4-d]pyrimidine glycosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092864.txt b/BAFG/MSBNK-BAFG-CSL2311092864.txt index 0a4294aa7ca..f8def0ea42d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092864.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092864.txt @@ -15,6 +15,7 @@ CH$SMILES: OCC1OC(C(O)C1O)N2NC=C3C(=O)N=CN=C23 CH$IUPAC: InChI=1S/C10H12N4O5/c15-2-5-6(16)7(17)10(19-5)14-8-4(1-13-14)9(18)12-3-11-8/h1,3,5-7,10,13,15-17H,2H2 CH$LINK: CAS 16220-07-8 CH$LINK: INCHIKEY UKNHQPDCWMADJW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003750; Organic compounds; Nucleosides, nucleotides, and analogues; Pyrazolo[3,4-d]pyrimidine glycosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092865.txt b/BAFG/MSBNK-BAFG-CSL2311092865.txt index a57eba457a8..75e0bb8a83b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092865.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092865.txt @@ -15,6 +15,7 @@ CH$SMILES: OCC1OC(C(O)C1O)N2NC=C3C(=O)N=CN=C23 CH$IUPAC: InChI=1S/C10H12N4O5/c15-2-5-6(16)7(17)10(19-5)14-8-4(1-13-14)9(18)12-3-11-8/h1,3,5-7,10,13,15-17H,2H2 CH$LINK: CAS 16220-07-8 CH$LINK: INCHIKEY UKNHQPDCWMADJW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003750; Organic compounds; Nucleosides, nucleotides, and analogues; Pyrazolo[3,4-d]pyrimidine glycosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092866.txt b/BAFG/MSBNK-BAFG-CSL2311092866.txt index 1d92c7ae869..fac80f99385 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092866.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092866.txt @@ -15,6 +15,7 @@ CH$SMILES: OCC1OC(C(O)C1O)N2NC=C3C(=O)N=CN=C23 CH$IUPAC: InChI=1S/C10H12N4O5/c15-2-5-6(16)7(17)10(19-5)14-8-4(1-13-14)9(18)12-3-11-8/h1,3,5-7,10,13,15-17H,2H2 CH$LINK: CAS 16220-07-8 CH$LINK: INCHIKEY UKNHQPDCWMADJW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003750; Organic compounds; Nucleosides, nucleotides, and analogues; Pyrazolo[3,4-d]pyrimidine glycosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092867.txt b/BAFG/MSBNK-BAFG-CSL2311092867.txt index 9ca0752372b..5cb063b0dab 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092867.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092867.txt @@ -15,6 +15,7 @@ CH$SMILES: OCC1OC(C(O)C1O)N2NC=C3C(=O)N=CN=C23 CH$IUPAC: InChI=1S/C10H12N4O5/c15-2-5-6(16)7(17)10(19-5)14-8-4(1-13-14)9(18)12-3-11-8/h1,3,5-7,10,13,15-17H,2H2 CH$LINK: CAS 16220-07-8 CH$LINK: INCHIKEY UKNHQPDCWMADJW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003750; Organic compounds; Nucleosides, nucleotides, and analogues; Pyrazolo[3,4-d]pyrimidine glycosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092868.txt b/BAFG/MSBNK-BAFG-CSL2311092868.txt index af9f6f2cc73..80d965cea3b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092868.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092868.txt @@ -15,6 +15,7 @@ CH$SMILES: OCC1OC(C(O)C1O)N2NC=C3C(=O)N=CN=C23 CH$IUPAC: InChI=1S/C10H12N4O5/c15-2-5-6(16)7(17)10(19-5)14-8-4(1-13-14)9(18)12-3-11-8/h1,3,5-7,10,13,15-17H,2H2 CH$LINK: CAS 16220-07-8 CH$LINK: INCHIKEY UKNHQPDCWMADJW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003750; Organic compounds; Nucleosides, nucleotides, and analogues; Pyrazolo[3,4-d]pyrimidine glycosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092869.txt b/BAFG/MSBNK-BAFG-CSL2311092869.txt index 33500fd5401..073fe224a5a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092869.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092869.txt @@ -15,6 +15,7 @@ CH$SMILES: OCC1OC(C(O)C1O)N2NC=C3C(=O)N=CN=C23 CH$IUPAC: InChI=1S/C10H12N4O5/c15-2-5-6(16)7(17)10(19-5)14-8-4(1-13-14)9(18)12-3-11-8/h1,3,5-7,10,13,15-17H,2H2 CH$LINK: CAS 16220-07-8 CH$LINK: INCHIKEY UKNHQPDCWMADJW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003750; Organic compounds; Nucleosides, nucleotides, and analogues; Pyrazolo[3,4-d]pyrimidine glycosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109287.txt b/BAFG/MSBNK-BAFG-CSL231109287.txt index 7cfa8f9db1e..91d63eac35b 100644 --- a/BAFG/MSBNK-BAFG-CSL231109287.txt +++ b/BAFG/MSBNK-BAFG-CSL231109287.txt @@ -15,6 +15,7 @@ CH$SMILES: C[N+](C)(CCOc1ccccc1)Cc2ccccc2 CH$IUPAC: InChI=1S/C17H22NO/c1-18(2,15-16-9-5-3-6-10-16)13-14-19-17-11-7-4-8-12-17/h3-12H,13-15H2,1-2H3/q+1 CH$LINK: CAS 7181-73-9 CH$LINK: INCHIKEY AVWWVJUMXRXPNF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092870.txt b/BAFG/MSBNK-BAFG-CSL2311092870.txt index 3b0c9f9bc35..a7ef0f36bd4 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092870.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092870.txt @@ -15,6 +15,7 @@ CH$SMILES: OCC1OC(C(O)C1O)N2NC=C3C(=O)N=CN=C23 CH$IUPAC: InChI=1S/C10H12N4O5/c15-2-5-6(16)7(17)10(19-5)14-8-4(1-13-14)9(18)12-3-11-8/h1,3,5-7,10,13,15-17H,2H2 CH$LINK: CAS 16220-07-8 CH$LINK: INCHIKEY UKNHQPDCWMADJW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003750; Organic compounds; Nucleosides, nucleotides, and analogues; Pyrazolo[3,4-d]pyrimidine glycosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092871.txt b/BAFG/MSBNK-BAFG-CSL2311092871.txt index ba87f202113..4f18a3a67a7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092871.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092871.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1c(S(O)(=O)=O)cc(C(c2ccccc2)=O)c(O)c1 CH$IUPAC: InChI=1S/C14H12O6S/c1-20-12-8-11(15)10(7-13(12)21(17,18)19)14(16)9-5-3-2-4-6-9/h2-8,15H,1H3,(H,17,18,19) CH$LINK: CAS 4065-45-6 CH$LINK: INCHIKEY CXVGEDCSTKKODG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092872.txt b/BAFG/MSBNK-BAFG-CSL2311092872.txt index 75dc8216b26..93d12b777bb 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092872.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092872.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1c(S(O)(=O)=O)cc(C(c2ccccc2)=O)c(O)c1 CH$IUPAC: InChI=1S/C14H12O6S/c1-20-12-8-11(15)10(7-13(12)21(17,18)19)14(16)9-5-3-2-4-6-9/h2-8,15H,1H3,(H,17,18,19) CH$LINK: CAS 4065-45-6 CH$LINK: INCHIKEY CXVGEDCSTKKODG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092873.txt b/BAFG/MSBNK-BAFG-CSL2311092873.txt index 59a9fa98bb6..b003763468a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092873.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092873.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1c(S(O)(=O)=O)cc(C(c2ccccc2)=O)c(O)c1 CH$IUPAC: InChI=1S/C14H12O6S/c1-20-12-8-11(15)10(7-13(12)21(17,18)19)14(16)9-5-3-2-4-6-9/h2-8,15H,1H3,(H,17,18,19) CH$LINK: CAS 4065-45-6 CH$LINK: INCHIKEY CXVGEDCSTKKODG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092874.txt b/BAFG/MSBNK-BAFG-CSL2311092874.txt index cc2bfbb6fd2..57b4af33334 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092874.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092874.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1c(S(O)(=O)=O)cc(C(c2ccccc2)=O)c(O)c1 CH$IUPAC: InChI=1S/C14H12O6S/c1-20-12-8-11(15)10(7-13(12)21(17,18)19)14(16)9-5-3-2-4-6-9/h2-8,15H,1H3,(H,17,18,19) CH$LINK: CAS 4065-45-6 CH$LINK: INCHIKEY CXVGEDCSTKKODG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092875.txt b/BAFG/MSBNK-BAFG-CSL2311092875.txt index 0732267804b..141c0771e88 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092875.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092875.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1c(S(O)(=O)=O)cc(C(c2ccccc2)=O)c(O)c1 CH$IUPAC: InChI=1S/C14H12O6S/c1-20-12-8-11(15)10(7-13(12)21(17,18)19)14(16)9-5-3-2-4-6-9/h2-8,15H,1H3,(H,17,18,19) CH$LINK: CAS 4065-45-6 CH$LINK: INCHIKEY CXVGEDCSTKKODG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092876.txt b/BAFG/MSBNK-BAFG-CSL2311092876.txt index fdb499588c8..debf030518b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092876.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092876.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1c(S(O)(=O)=O)cc(C(c2ccccc2)=O)c(O)c1 CH$IUPAC: InChI=1S/C14H12O6S/c1-20-12-8-11(15)10(7-13(12)21(17,18)19)14(16)9-5-3-2-4-6-9/h2-8,15H,1H3,(H,17,18,19) CH$LINK: CAS 4065-45-6 CH$LINK: INCHIKEY CXVGEDCSTKKODG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092877.txt b/BAFG/MSBNK-BAFG-CSL2311092877.txt index c2eecad8e0e..dee9f127436 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092877.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092877.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1c(S(O)(=O)=O)cc(C(c2ccccc2)=O)c(O)c1 CH$IUPAC: InChI=1S/C14H12O6S/c1-20-12-8-11(15)10(7-13(12)21(17,18)19)14(16)9-5-3-2-4-6-9/h2-8,15H,1H3,(H,17,18,19) CH$LINK: CAS 4065-45-6 CH$LINK: INCHIKEY CXVGEDCSTKKODG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092878.txt b/BAFG/MSBNK-BAFG-CSL2311092878.txt index c29809ad4a6..42f51a86210 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092878.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092878.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1c(S(O)(=O)=O)cc(C(c2ccccc2)=O)c(O)c1 CH$IUPAC: InChI=1S/C14H12O6S/c1-20-12-8-11(15)10(7-13(12)21(17,18)19)14(16)9-5-3-2-4-6-9/h2-8,15H,1H3,(H,17,18,19) CH$LINK: CAS 4065-45-6 CH$LINK: INCHIKEY CXVGEDCSTKKODG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092879.txt b/BAFG/MSBNK-BAFG-CSL2311092879.txt index dc8f474aac6..2979c3c570b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092879.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092879.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1c(S(O)(=O)=O)cc(C(c2ccccc2)=O)c(O)c1 CH$IUPAC: InChI=1S/C14H12O6S/c1-20-12-8-11(15)10(7-13(12)21(17,18)19)14(16)9-5-3-2-4-6-9/h2-8,15H,1H3,(H,17,18,19) CH$LINK: CAS 4065-45-6 CH$LINK: INCHIKEY CXVGEDCSTKKODG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109288.txt b/BAFG/MSBNK-BAFG-CSL231109288.txt index 32bd308a5e7..b43f3cb81bf 100644 --- a/BAFG/MSBNK-BAFG-CSL231109288.txt +++ b/BAFG/MSBNK-BAFG-CSL231109288.txt @@ -15,6 +15,7 @@ CH$SMILES: C[N+](C)(CCOc1ccccc1)Cc2ccccc2 CH$IUPAC: InChI=1S/C17H22NO/c1-18(2,15-16-9-5-3-6-10-16)13-14-19-17-11-7-4-8-12-17/h3-12H,13-15H2,1-2H3/q+1 CH$LINK: CAS 7181-73-9 CH$LINK: INCHIKEY AVWWVJUMXRXPNF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092880.txt b/BAFG/MSBNK-BAFG-CSL2311092880.txt index 6f236da5093..76c08b522e5 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092880.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092880.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1c(S(O)(=O)=O)cc(C(c2ccccc2)=O)c(O)c1 CH$IUPAC: InChI=1S/C14H12O6S/c1-20-12-8-11(15)10(7-13(12)21(17,18)19)14(16)9-5-3-2-4-6-9/h2-8,15H,1H3,(H,17,18,19) CH$LINK: CAS 4065-45-6 CH$LINK: INCHIKEY CXVGEDCSTKKODG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092881.txt b/BAFG/MSBNK-BAFG-CSL2311092881.txt index 42bc333122d..8e095c766f3 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092881.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092881.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1c(S(O)(=O)=O)cc(C(c2ccccc2)=O)c(O)c1 CH$IUPAC: InChI=1S/C14H12O6S/c1-20-12-8-11(15)10(7-13(12)21(17,18)19)14(16)9-5-3-2-4-6-9/h2-8,15H,1H3,(H,17,18,19) CH$LINK: CAS 4065-45-6 CH$LINK: INCHIKEY CXVGEDCSTKKODG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092882.txt b/BAFG/MSBNK-BAFG-CSL2311092882.txt index 5a58be58b07..8811cd31274 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092882.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092882.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1c(S(O)(=O)=O)cc(C(c2ccccc2)=O)c(O)c1 CH$IUPAC: InChI=1S/C14H12O6S/c1-20-12-8-11(15)10(7-13(12)21(17,18)19)14(16)9-5-3-2-4-6-9/h2-8,15H,1H3,(H,17,18,19) CH$LINK: CAS 4065-45-6 CH$LINK: INCHIKEY CXVGEDCSTKKODG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092883.txt b/BAFG/MSBNK-BAFG-CSL2311092883.txt index 191ec32d016..b62203b3a31 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092883.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092883.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1c(S(O)(=O)=O)cc(C(c2ccccc2)=O)c(O)c1 CH$IUPAC: InChI=1S/C14H12O6S/c1-20-12-8-11(15)10(7-13(12)21(17,18)19)14(16)9-5-3-2-4-6-9/h2-8,15H,1H3,(H,17,18,19) CH$LINK: CAS 4065-45-6 CH$LINK: INCHIKEY CXVGEDCSTKKODG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092884.txt b/BAFG/MSBNK-BAFG-CSL2311092884.txt index 09a5af9bbd5..c15ccdcbff3 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092884.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092884.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1c(S(O)(=O)=O)cc(C(c2ccccc2)=O)c(O)c1 CH$IUPAC: InChI=1S/C14H12O6S/c1-20-12-8-11(15)10(7-13(12)21(17,18)19)14(16)9-5-3-2-4-6-9/h2-8,15H,1H3,(H,17,18,19) CH$LINK: CAS 4065-45-6 CH$LINK: INCHIKEY CXVGEDCSTKKODG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092885.txt b/BAFG/MSBNK-BAFG-CSL2311092885.txt index 73cc7e8c76d..71f799ff696 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092885.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092885.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1c(S(O)(=O)=O)cc(C(c2ccccc2)=O)c(O)c1 CH$IUPAC: InChI=1S/C14H12O6S/c1-20-12-8-11(15)10(7-13(12)21(17,18)19)14(16)9-5-3-2-4-6-9/h2-8,15H,1H3,(H,17,18,19) CH$LINK: CAS 4065-45-6 CH$LINK: INCHIKEY CXVGEDCSTKKODG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092886.txt b/BAFG/MSBNK-BAFG-CSL2311092886.txt index e3dec4231b5..1c9137fa913 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092886.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092886.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1c(S(O)(=O)=O)cc(C(c2ccccc2)=O)c(O)c1 CH$IUPAC: InChI=1S/C14H12O6S/c1-20-12-8-11(15)10(7-13(12)21(17,18)19)14(16)9-5-3-2-4-6-9/h2-8,15H,1H3,(H,17,18,19) CH$LINK: CAS 4065-45-6 CH$LINK: INCHIKEY CXVGEDCSTKKODG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092887.txt b/BAFG/MSBNK-BAFG-CSL2311092887.txt index fa6f9b72b22..586f7283b6e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092887.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092887.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(CC(O)CO)C(=O)c1c(I)c(NC(=O)C(CO)CO)c(I)c(c1I)C(=O)N(C)CC(O)CO CH$IUPAC: InChI=1S/C20H28I3N3O9/c1-25(3-10(31)7-29)19(34)12-14(21)13(20(35)26(2)4-11(32)8-30)16(23)17(15(12)22)24-18(33)9(5-27)6-28/h9-11,27-32H,3-8H2,1-2H3,(H,24,33) CH$LINK: CAS 136949-58-1 CH$LINK: INCHIKEY YLPBXIKWXNRACS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092888.txt b/BAFG/MSBNK-BAFG-CSL2311092888.txt index b3da666dd11..f8773c903f5 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092888.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092888.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(CC(O)CO)C(=O)c1c(I)c(NC(=O)C(CO)CO)c(I)c(c1I)C(=O)N(C)CC(O)CO CH$IUPAC: InChI=1S/C20H28I3N3O9/c1-25(3-10(31)7-29)19(34)12-14(21)13(20(35)26(2)4-11(32)8-30)16(23)17(15(12)22)24-18(33)9(5-27)6-28/h9-11,27-32H,3-8H2,1-2H3,(H,24,33) CH$LINK: CAS 136949-58-1 CH$LINK: INCHIKEY YLPBXIKWXNRACS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092889.txt b/BAFG/MSBNK-BAFG-CSL2311092889.txt index 98cd7a11a08..af5d268c6cb 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092889.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092889.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(CC(O)CO)C(=O)c1c(I)c(NC(=O)C(CO)CO)c(I)c(c1I)C(=O)N(C)CC(O)CO CH$IUPAC: InChI=1S/C20H28I3N3O9/c1-25(3-10(31)7-29)19(34)12-14(21)13(20(35)26(2)4-11(32)8-30)16(23)17(15(12)22)24-18(33)9(5-27)6-28/h9-11,27-32H,3-8H2,1-2H3,(H,24,33) CH$LINK: CAS 136949-58-1 CH$LINK: INCHIKEY YLPBXIKWXNRACS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109289.txt b/BAFG/MSBNK-BAFG-CSL231109289.txt index a65d83e16c9..f5428920003 100644 --- a/BAFG/MSBNK-BAFG-CSL231109289.txt +++ b/BAFG/MSBNK-BAFG-CSL231109289.txt @@ -15,6 +15,7 @@ CH$SMILES: C[N+](C)(CCOc1ccccc1)Cc2ccccc2 CH$IUPAC: InChI=1S/C17H22NO/c1-18(2,15-16-9-5-3-6-10-16)13-14-19-17-11-7-4-8-12-17/h3-12H,13-15H2,1-2H3/q+1 CH$LINK: CAS 7181-73-9 CH$LINK: INCHIKEY AVWWVJUMXRXPNF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092890.txt b/BAFG/MSBNK-BAFG-CSL2311092890.txt index 11c111155a1..5004586a50a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092890.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092890.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(CC(O)CO)C(=O)c1c(I)c(NC(=O)C(CO)CO)c(I)c(c1I)C(=O)N(C)CC(O)CO CH$IUPAC: InChI=1S/C20H28I3N3O9/c1-25(3-10(31)7-29)19(34)12-14(21)13(20(35)26(2)4-11(32)8-30)16(23)17(15(12)22)24-18(33)9(5-27)6-28/h9-11,27-32H,3-8H2,1-2H3,(H,24,33) CH$LINK: CAS 136949-58-1 CH$LINK: INCHIKEY YLPBXIKWXNRACS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092891.txt b/BAFG/MSBNK-BAFG-CSL2311092891.txt index c4626b6736a..a72a4b8565f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092891.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092891.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(CC(O)CO)C(=O)c1c(I)c(NC(=O)C(CO)CO)c(I)c(c1I)C(=O)N(C)CC(O)CO CH$IUPAC: InChI=1S/C20H28I3N3O9/c1-25(3-10(31)7-29)19(34)12-14(21)13(20(35)26(2)4-11(32)8-30)16(23)17(15(12)22)24-18(33)9(5-27)6-28/h9-11,27-32H,3-8H2,1-2H3,(H,24,33) CH$LINK: CAS 136949-58-1 CH$LINK: INCHIKEY YLPBXIKWXNRACS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092892.txt b/BAFG/MSBNK-BAFG-CSL2311092892.txt index cca04c14c8a..fd9c01ee65e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092892.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092892.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(CC(O)CO)C(=O)c1c(I)c(NC(=O)C(CO)CO)c(I)c(c1I)C(=O)N(C)CC(O)CO CH$IUPAC: InChI=1S/C20H28I3N3O9/c1-25(3-10(31)7-29)19(34)12-14(21)13(20(35)26(2)4-11(32)8-30)16(23)17(15(12)22)24-18(33)9(5-27)6-28/h9-11,27-32H,3-8H2,1-2H3,(H,24,33) CH$LINK: CAS 136949-58-1 CH$LINK: INCHIKEY YLPBXIKWXNRACS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092893.txt b/BAFG/MSBNK-BAFG-CSL2311092893.txt index 6bf58b91567..4aade2d26fb 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092893.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092893.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(CC(O)CO)C(=O)c1c(I)c(NC(=O)C(CO)CO)c(I)c(c1I)C(=O)N(C)CC(O)CO CH$IUPAC: InChI=1S/C20H28I3N3O9/c1-25(3-10(31)7-29)19(34)12-14(21)13(20(35)26(2)4-11(32)8-30)16(23)17(15(12)22)24-18(33)9(5-27)6-28/h9-11,27-32H,3-8H2,1-2H3,(H,24,33) CH$LINK: CAS 136949-58-1 CH$LINK: INCHIKEY YLPBXIKWXNRACS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092894.txt b/BAFG/MSBNK-BAFG-CSL2311092894.txt index 888c528dc6f..1f7daf6bbac 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092894.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092894.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(CC(O)CO)C(=O)c1c(I)c(NC(=O)C(CO)CO)c(I)c(c1I)C(=O)N(C)CC(O)CO CH$IUPAC: InChI=1S/C20H28I3N3O9/c1-25(3-10(31)7-29)19(34)12-14(21)13(20(35)26(2)4-11(32)8-30)16(23)17(15(12)22)24-18(33)9(5-27)6-28/h9-11,27-32H,3-8H2,1-2H3,(H,24,33) CH$LINK: CAS 136949-58-1 CH$LINK: INCHIKEY YLPBXIKWXNRACS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092895.txt b/BAFG/MSBNK-BAFG-CSL2311092895.txt index dce033c0dbc..025cb086032 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092895.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092895.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(CC(O)CO)C(=O)c1c(I)c(NC(=O)C(CO)CO)c(I)c(c1I)C(=O)N(C)CC(O)CO CH$IUPAC: InChI=1S/C20H28I3N3O9/c1-25(3-10(31)7-29)19(34)12-14(21)13(20(35)26(2)4-11(32)8-30)16(23)17(15(12)22)24-18(33)9(5-27)6-28/h9-11,27-32H,3-8H2,1-2H3,(H,24,33) CH$LINK: CAS 136949-58-1 CH$LINK: INCHIKEY YLPBXIKWXNRACS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092896.txt b/BAFG/MSBNK-BAFG-CSL2311092896.txt index 2fe0520392a..e6c25c13779 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092896.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092896.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(CC(O)CO)C(=O)c1c(I)c(NC(=O)C(CO)CO)c(I)c(c1I)C(=O)N(C)CC(O)CO CH$IUPAC: InChI=1S/C20H28I3N3O9/c1-25(3-10(31)7-29)19(34)12-14(21)13(20(35)26(2)4-11(32)8-30)16(23)17(15(12)22)24-18(33)9(5-27)6-28/h9-11,27-32H,3-8H2,1-2H3,(H,24,33) CH$LINK: CAS 136949-58-1 CH$LINK: INCHIKEY YLPBXIKWXNRACS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092897.txt b/BAFG/MSBNK-BAFG-CSL2311092897.txt index 2336643b52b..9a042242438 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092897.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092897.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(CC(O)CO)C(=O)c1c(I)c(NC(=O)C(CO)CO)c(I)c(c1I)C(=O)N(C)CC(O)CO CH$IUPAC: InChI=1S/C20H28I3N3O9/c1-25(3-10(31)7-29)19(34)12-14(21)13(20(35)26(2)4-11(32)8-30)16(23)17(15(12)22)24-18(33)9(5-27)6-28/h9-11,27-32H,3-8H2,1-2H3,(H,24,33) CH$LINK: CAS 136949-58-1 CH$LINK: INCHIKEY YLPBXIKWXNRACS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092898.txt b/BAFG/MSBNK-BAFG-CSL2311092898.txt index 4adda89af7b..7feb1abadb2 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092898.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092898.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(CC(O)CO)C(=O)c1c(I)c(NC(=O)C(CO)CO)c(I)c(c1I)C(=O)N(C)CC(O)CO CH$IUPAC: InChI=1S/C20H28I3N3O9/c1-25(3-10(31)7-29)19(34)12-14(21)13(20(35)26(2)4-11(32)8-30)16(23)17(15(12)22)24-18(33)9(5-27)6-28/h9-11,27-32H,3-8H2,1-2H3,(H,24,33) CH$LINK: CAS 136949-58-1 CH$LINK: INCHIKEY YLPBXIKWXNRACS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092899.txt b/BAFG/MSBNK-BAFG-CSL2311092899.txt index 27ab6722d3a..66ee81d5846 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092899.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092899.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(CC(O)CO)C(=O)c1c(I)c(NC(=O)C(CO)CO)c(I)c(c1I)C(=O)N(C)CC(O)CO CH$IUPAC: InChI=1S/C20H28I3N3O9/c1-25(3-10(31)7-29)19(34)12-14(21)13(20(35)26(2)4-11(32)8-30)16(23)17(15(12)22)24-18(33)9(5-27)6-28/h9-11,27-32H,3-8H2,1-2H3,(H,24,33) CH$LINK: CAS 136949-58-1 CH$LINK: INCHIKEY YLPBXIKWXNRACS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23110929.txt b/BAFG/MSBNK-BAFG-CSL23110929.txt index 39d17fbfc7c..a31ce992620 100644 --- a/BAFG/MSBNK-BAFG-CSL23110929.txt +++ b/BAFG/MSBNK-BAFG-CSL23110929.txt @@ -14,6 +14,7 @@ CH$SMILES: O=C(C[N+](C)(CC1=CC=CC=C1)C)NCCCCCCCCCCCCCCCC CH$IUPAC: InChI=1S/C27H48N2O/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-28-27(30)25-29(2,3)24-26-21-18-17-19-22-26/h17-19,21-22H,4-16,20,23-25H2,1-3H3/p+1 CH$LINK: CAS 194874-48-1 CH$LINK: INCHIKEY JPYMIDLPHIHRNY-UHFFFAOYSA-O +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109290.txt b/BAFG/MSBNK-BAFG-CSL231109290.txt index 18c54715431..b62928512d4 100644 --- a/BAFG/MSBNK-BAFG-CSL231109290.txt +++ b/BAFG/MSBNK-BAFG-CSL231109290.txt @@ -15,6 +15,7 @@ CH$SMILES: C[N+](C)(CCOc1ccccc1)Cc2ccccc2 CH$IUPAC: InChI=1S/C17H22NO/c1-18(2,15-16-9-5-3-6-10-16)13-14-19-17-11-7-4-8-12-17/h3-12H,13-15H2,1-2H3/q+1 CH$LINK: CAS 7181-73-9 CH$LINK: INCHIKEY AVWWVJUMXRXPNF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092900.txt b/BAFG/MSBNK-BAFG-CSL2311092900.txt index e5cb7f126a1..8843161d6d0 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092900.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092900.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(CC(O)CO)C(=O)c1c(I)c(NC(=O)C(CO)CO)c(I)c(c1I)C(=O)N(C)CC(O)CO CH$IUPAC: InChI=1S/C20H28I3N3O9/c1-25(3-10(31)7-29)19(34)12-14(21)13(20(35)26(2)4-11(32)8-30)16(23)17(15(12)22)24-18(33)9(5-27)6-28/h9-11,27-32H,3-8H2,1-2H3,(H,24,33) CH$LINK: CAS 136949-58-1 CH$LINK: INCHIKEY YLPBXIKWXNRACS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092901.txt b/BAFG/MSBNK-BAFG-CSL2311092901.txt index d8eadcb6b32..1822fcf745e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092901.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092901.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(CC(O)CO)C(=O)c1c(I)c(NC(=O)C(CO)CO)c(I)c(c1I)C(=O)N(C)CC(O)CO CH$IUPAC: InChI=1S/C20H28I3N3O9/c1-25(3-10(31)7-29)19(34)12-14(21)13(20(35)26(2)4-11(32)8-30)16(23)17(15(12)22)24-18(33)9(5-27)6-28/h9-11,27-32H,3-8H2,1-2H3,(H,24,33) CH$LINK: CAS 136949-58-1 CH$LINK: INCHIKEY YLPBXIKWXNRACS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092902.txt b/BAFG/MSBNK-BAFG-CSL2311092902.txt index e356fde3c62..89778e1853d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092902.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092902.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(CC(O)CO)C(=O)c1c(I)c(NC(=O)C(CO)CO)c(I)c(c1I)C(=O)N(C)CC(O)CO CH$IUPAC: InChI=1S/C20H28I3N3O9/c1-25(3-10(31)7-29)19(34)12-14(21)13(20(35)26(2)4-11(32)8-30)16(23)17(15(12)22)24-18(33)9(5-27)6-28/h9-11,27-32H,3-8H2,1-2H3,(H,24,33) CH$LINK: CAS 136949-58-1 CH$LINK: INCHIKEY YLPBXIKWXNRACS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092903.txt b/BAFG/MSBNK-BAFG-CSL2311092903.txt index a7de5017ebd..4c1c11df41a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092903.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092903.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCC(=O)N(Cc1ccc(cc1)c2ccccc2c3n[nH]nn3)[C@@H](C(C)C)C(O)=O CH$IUPAC: InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)/t22-/m0/s1 CH$LINK: CAS 137862-53-4 CH$LINK: INCHIKEY ACWBQPMHZXGDFX-QFIPXVFZSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092904.txt b/BAFG/MSBNK-BAFG-CSL2311092904.txt index 7e08ea2bee7..fcc2fc3782b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092904.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092904.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCC(=O)N(Cc1ccc(cc1)c2ccccc2c3n[nH]nn3)[C@@H](C(C)C)C(O)=O CH$IUPAC: InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)/t22-/m0/s1 CH$LINK: CAS 137862-53-4 CH$LINK: INCHIKEY ACWBQPMHZXGDFX-QFIPXVFZSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092905.txt b/BAFG/MSBNK-BAFG-CSL2311092905.txt index 9460ce3dc1f..f9900fb753b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092905.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092905.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCC(=O)N(Cc1ccc(cc1)c2ccccc2c3n[nH]nn3)[C@@H](C(C)C)C(O)=O CH$IUPAC: InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)/t22-/m0/s1 CH$LINK: CAS 137862-53-4 CH$LINK: INCHIKEY ACWBQPMHZXGDFX-QFIPXVFZSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092906.txt b/BAFG/MSBNK-BAFG-CSL2311092906.txt index a2e7704fc16..293403857e0 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092906.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092906.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCC(=O)N(Cc1ccc(cc1)c2ccccc2c3n[nH]nn3)[C@@H](C(C)C)C(O)=O CH$IUPAC: InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)/t22-/m0/s1 CH$LINK: CAS 137862-53-4 CH$LINK: INCHIKEY ACWBQPMHZXGDFX-QFIPXVFZSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092907.txt b/BAFG/MSBNK-BAFG-CSL2311092907.txt index c7898553bcb..1b591169e78 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092907.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092907.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCC(=O)N(Cc1ccc(cc1)c2ccccc2c3n[nH]nn3)[C@@H](C(C)C)C(O)=O CH$IUPAC: InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)/t22-/m0/s1 CH$LINK: CAS 137862-53-4 CH$LINK: INCHIKEY ACWBQPMHZXGDFX-QFIPXVFZSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092908.txt b/BAFG/MSBNK-BAFG-CSL2311092908.txt index 23be40cae57..66dec7c9e20 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092908.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092908.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCC(=O)N(Cc1ccc(cc1)c2ccccc2c3n[nH]nn3)[C@@H](C(C)C)C(O)=O CH$IUPAC: InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)/t22-/m0/s1 CH$LINK: CAS 137862-53-4 CH$LINK: INCHIKEY ACWBQPMHZXGDFX-QFIPXVFZSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092909.txt b/BAFG/MSBNK-BAFG-CSL2311092909.txt index 695f5f63cae..a4dd0127262 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092909.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092909.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCC(=O)N(Cc1ccc(cc1)c2ccccc2c3n[nH]nn3)[C@@H](C(C)C)C(O)=O CH$IUPAC: InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)/t22-/m0/s1 CH$LINK: CAS 137862-53-4 CH$LINK: INCHIKEY ACWBQPMHZXGDFX-QFIPXVFZSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109291.txt b/BAFG/MSBNK-BAFG-CSL231109291.txt index 51acd5c001c..3c9c6af1c07 100644 --- a/BAFG/MSBNK-BAFG-CSL231109291.txt +++ b/BAFG/MSBNK-BAFG-CSL231109291.txt @@ -15,6 +15,7 @@ CH$SMILES: C[N+](C)(CCOc1ccccc1)Cc2ccccc2 CH$IUPAC: InChI=1S/C17H22NO/c1-18(2,15-16-9-5-3-6-10-16)13-14-19-17-11-7-4-8-12-17/h3-12H,13-15H2,1-2H3/q+1 CH$LINK: CAS 7181-73-9 CH$LINK: INCHIKEY AVWWVJUMXRXPNF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092910.txt b/BAFG/MSBNK-BAFG-CSL2311092910.txt index 4f1d740120c..bb5386fc05b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092910.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092910.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCC(=O)N(Cc1ccc(cc1)c2ccccc2c3n[nH]nn3)[C@@H](C(C)C)C(O)=O CH$IUPAC: InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)/t22-/m0/s1 CH$LINK: CAS 137862-53-4 CH$LINK: INCHIKEY ACWBQPMHZXGDFX-QFIPXVFZSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092911.txt b/BAFG/MSBNK-BAFG-CSL2311092911.txt index 40527fe185e..d74b26d7b90 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092911.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092911.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCC(=O)N(Cc1ccc(cc1)c2ccccc2c3n[nH]nn3)[C@@H](C(C)C)C(O)=O CH$IUPAC: InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)/t22-/m0/s1 CH$LINK: CAS 137862-53-4 CH$LINK: INCHIKEY ACWBQPMHZXGDFX-QFIPXVFZSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092912.txt b/BAFG/MSBNK-BAFG-CSL2311092912.txt index 7b1382c6041..e5953bdbb7c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092912.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092912.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCC(=O)N(Cc1ccc(cc1)c2ccccc2c3n[nH]nn3)[C@@H](C(C)C)C(O)=O CH$IUPAC: InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)/t22-/m0/s1 CH$LINK: CAS 137862-53-4 CH$LINK: INCHIKEY ACWBQPMHZXGDFX-QFIPXVFZSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092913.txt b/BAFG/MSBNK-BAFG-CSL2311092913.txt index 4d59e655c6e..9311553a9d5 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092913.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092913.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCC(=O)N(Cc1ccc(cc1)c2ccccc2c3n[nH]nn3)[C@@H](C(C)C)C(O)=O CH$IUPAC: InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)/t22-/m0/s1 CH$LINK: CAS 137862-53-4 CH$LINK: INCHIKEY ACWBQPMHZXGDFX-QFIPXVFZSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092914.txt b/BAFG/MSBNK-BAFG-CSL2311092914.txt index 2811d6792c1..b67124776d8 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092914.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092914.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCC(=O)N(Cc1ccc(cc1)c2ccccc2c3n[nH]nn3)[C@@H](C(C)C)C(O)=O CH$IUPAC: InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)/t22-/m0/s1 CH$LINK: CAS 137862-53-4 CH$LINK: INCHIKEY ACWBQPMHZXGDFX-QFIPXVFZSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092915.txt b/BAFG/MSBNK-BAFG-CSL2311092915.txt index 651327d0004..854348a3d8a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092915.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092915.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCC(=O)N(Cc1ccc(cc1)c2ccccc2c3n[nH]nn3)[C@@H](C(C)C)C(O)=O CH$IUPAC: InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)/t22-/m0/s1 CH$LINK: CAS 137862-53-4 CH$LINK: INCHIKEY ACWBQPMHZXGDFX-QFIPXVFZSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092916.txt b/BAFG/MSBNK-BAFG-CSL2311092916.txt index 099888d3288..a65d4981fc2 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092916.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092916.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCC(=O)N(Cc1ccc(cc1)c2ccccc2c3n[nH]nn3)[C@@H](C(C)C)C(O)=O CH$IUPAC: InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)/t22-/m0/s1 CH$LINK: CAS 137862-53-4 CH$LINK: INCHIKEY ACWBQPMHZXGDFX-QFIPXVFZSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092917.txt b/BAFG/MSBNK-BAFG-CSL2311092917.txt index ec70f2a162b..c819e6c786e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092917.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092917.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCC(=O)N(Cc1ccc(cc1)c2ccccc2c3n[nH]nn3)[C@@H](C(C)C)C(O)=O CH$IUPAC: InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)/t22-/m0/s1 CH$LINK: CAS 137862-53-4 CH$LINK: INCHIKEY ACWBQPMHZXGDFX-QFIPXVFZSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092918.txt b/BAFG/MSBNK-BAFG-CSL2311092918.txt index 88d9391d13d..0214e535b94 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092918.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092918.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCC(=O)N(Cc1ccc(cc1)c2ccccc2c3n[nH]nn3)[C@@H](C(C)C)C(O)=O CH$IUPAC: InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)/t22-/m0/s1 CH$LINK: CAS 137862-53-4 CH$LINK: INCHIKEY ACWBQPMHZXGDFX-QFIPXVFZSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092919.txt b/BAFG/MSBNK-BAFG-CSL2311092919.txt index 2791aeb1f07..0cfc63d9845 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092919.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092919.txt @@ -15,6 +15,7 @@ CH$SMILES: Clc1ccc2OC(=S)Nc2c1 CH$IUPAC: InChI=1S/C7H4ClNOS/c8-4-1-2-6-5(3-4)9-7(11)10-6/h1-3H,(H,9,11) CH$LINK: CAS 22876-19-3 CH$LINK: INCHIKEY BOBIZYYFYLLRAH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000302; Organic compounds; Organoheterocyclic compounds; Benzoxazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109292.txt b/BAFG/MSBNK-BAFG-CSL231109292.txt index 0d88ece2b57..42b1088cf5d 100644 --- a/BAFG/MSBNK-BAFG-CSL231109292.txt +++ b/BAFG/MSBNK-BAFG-CSL231109292.txt @@ -15,6 +15,7 @@ CH$SMILES: C[N+](C)(CCOc1ccccc1)Cc2ccccc2 CH$IUPAC: InChI=1S/C17H22NO/c1-18(2,15-16-9-5-3-6-10-16)13-14-19-17-11-7-4-8-12-17/h3-12H,13-15H2,1-2H3/q+1 CH$LINK: CAS 7181-73-9 CH$LINK: INCHIKEY AVWWVJUMXRXPNF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092920.txt b/BAFG/MSBNK-BAFG-CSL2311092920.txt index 2fb6efacc51..025e80aad08 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092920.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092920.txt @@ -15,6 +15,7 @@ CH$SMILES: Clc1ccc2OC(=S)Nc2c1 CH$IUPAC: InChI=1S/C7H4ClNOS/c8-4-1-2-6-5(3-4)9-7(11)10-6/h1-3H,(H,9,11) CH$LINK: CAS 22876-19-3 CH$LINK: INCHIKEY BOBIZYYFYLLRAH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000302; Organic compounds; Organoheterocyclic compounds; Benzoxazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092921.txt b/BAFG/MSBNK-BAFG-CSL2311092921.txt index 75cd48eb205..825c218a52a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092921.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092921.txt @@ -15,6 +15,7 @@ CH$SMILES: Clc1ccc2OC(=S)Nc2c1 CH$IUPAC: InChI=1S/C7H4ClNOS/c8-4-1-2-6-5(3-4)9-7(11)10-6/h1-3H,(H,9,11) CH$LINK: CAS 22876-19-3 CH$LINK: INCHIKEY BOBIZYYFYLLRAH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000302; Organic compounds; Organoheterocyclic compounds; Benzoxazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092922.txt b/BAFG/MSBNK-BAFG-CSL2311092922.txt index 53548ca9473..f819800e961 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092922.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092922.txt @@ -15,6 +15,7 @@ CH$SMILES: Clc1ccc2OC(=S)Nc2c1 CH$IUPAC: InChI=1S/C7H4ClNOS/c8-4-1-2-6-5(3-4)9-7(11)10-6/h1-3H,(H,9,11) CH$LINK: CAS 22876-19-3 CH$LINK: INCHIKEY BOBIZYYFYLLRAH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000302; Organic compounds; Organoheterocyclic compounds; Benzoxazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092923.txt b/BAFG/MSBNK-BAFG-CSL2311092923.txt index 7ac71b4ad0b..3e1c17f72d7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092923.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092923.txt @@ -15,6 +15,7 @@ CH$SMILES: Clc1ccc2OC(=S)Nc2c1 CH$IUPAC: InChI=1S/C7H4ClNOS/c8-4-1-2-6-5(3-4)9-7(11)10-6/h1-3H,(H,9,11) CH$LINK: CAS 22876-19-3 CH$LINK: INCHIKEY BOBIZYYFYLLRAH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000302; Organic compounds; Organoheterocyclic compounds; Benzoxazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092924.txt b/BAFG/MSBNK-BAFG-CSL2311092924.txt index 2af561f63f9..f267da720a8 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092924.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092924.txt @@ -15,6 +15,7 @@ CH$SMILES: Clc1ccc2OC(=S)Nc2c1 CH$IUPAC: InChI=1S/C7H4ClNOS/c8-4-1-2-6-5(3-4)9-7(11)10-6/h1-3H,(H,9,11) CH$LINK: CAS 22876-19-3 CH$LINK: INCHIKEY BOBIZYYFYLLRAH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000302; Organic compounds; Organoheterocyclic compounds; Benzoxazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092925.txt b/BAFG/MSBNK-BAFG-CSL2311092925.txt index 83d8c5edcc9..2ab19fe194e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092925.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092925.txt @@ -15,6 +15,7 @@ CH$SMILES: Clc1ccc2OC(=S)Nc2c1 CH$IUPAC: InChI=1S/C7H4ClNOS/c8-4-1-2-6-5(3-4)9-7(11)10-6/h1-3H,(H,9,11) CH$LINK: CAS 22876-19-3 CH$LINK: INCHIKEY BOBIZYYFYLLRAH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000302; Organic compounds; Organoheterocyclic compounds; Benzoxazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092926.txt b/BAFG/MSBNK-BAFG-CSL2311092926.txt index a9e92c6b719..da86d3fc980 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092926.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092926.txt @@ -15,6 +15,7 @@ CH$SMILES: Clc1ccc2OC(=S)Nc2c1 CH$IUPAC: InChI=1S/C7H4ClNOS/c8-4-1-2-6-5(3-4)9-7(11)10-6/h1-3H,(H,9,11) CH$LINK: CAS 22876-19-3 CH$LINK: INCHIKEY BOBIZYYFYLLRAH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000302; Organic compounds; Organoheterocyclic compounds; Benzoxazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092927.txt b/BAFG/MSBNK-BAFG-CSL2311092927.txt index 4f46a92a6b6..2aa9919f4c1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092927.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092927.txt @@ -15,6 +15,7 @@ CH$SMILES: Clc1ccc2OC(=S)Nc2c1 CH$IUPAC: InChI=1S/C7H4ClNOS/c8-4-1-2-6-5(3-4)9-7(11)10-6/h1-3H,(H,9,11) CH$LINK: CAS 22876-19-3 CH$LINK: INCHIKEY BOBIZYYFYLLRAH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000302; Organic compounds; Organoheterocyclic compounds; Benzoxazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092928.txt b/BAFG/MSBNK-BAFG-CSL2311092928.txt index e282f2d0c67..deb6ceab6ab 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092928.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092928.txt @@ -15,6 +15,7 @@ CH$SMILES: Clc1ccc2OC(=S)Nc2c1 CH$IUPAC: InChI=1S/C7H4ClNOS/c8-4-1-2-6-5(3-4)9-7(11)10-6/h1-3H,(H,9,11) CH$LINK: CAS 22876-19-3 CH$LINK: INCHIKEY BOBIZYYFYLLRAH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000302; Organic compounds; Organoheterocyclic compounds; Benzoxazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092929.txt b/BAFG/MSBNK-BAFG-CSL2311092929.txt index 62d09ae8cff..622f769e5ca 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092929.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092929.txt @@ -15,6 +15,7 @@ CH$SMILES: Clc1ccc2OC(=S)Nc2c1 CH$IUPAC: InChI=1S/C7H4ClNOS/c8-4-1-2-6-5(3-4)9-7(11)10-6/h1-3H,(H,9,11) CH$LINK: CAS 22876-19-3 CH$LINK: INCHIKEY BOBIZYYFYLLRAH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000302; Organic compounds; Organoheterocyclic compounds; Benzoxazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109293.txt b/BAFG/MSBNK-BAFG-CSL231109293.txt index f4ffd0353b6..a328a452ff0 100644 --- a/BAFG/MSBNK-BAFG-CSL231109293.txt +++ b/BAFG/MSBNK-BAFG-CSL231109293.txt @@ -15,6 +15,7 @@ CH$SMILES: C[N+](C)(CCOc1ccccc1)Cc2ccccc2 CH$IUPAC: InChI=1S/C17H22NO/c1-18(2,15-16-9-5-3-6-10-16)13-14-19-17-11-7-4-8-12-17/h3-12H,13-15H2,1-2H3/q+1 CH$LINK: CAS 7181-73-9 CH$LINK: INCHIKEY AVWWVJUMXRXPNF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092930.txt b/BAFG/MSBNK-BAFG-CSL2311092930.txt index 0222113ab31..c48d7a9b8bf 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092930.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092930.txt @@ -15,6 +15,7 @@ CH$SMILES: Clc1ccc2OC(=S)Nc2c1 CH$IUPAC: InChI=1S/C7H4ClNOS/c8-4-1-2-6-5(3-4)9-7(11)10-6/h1-3H,(H,9,11) CH$LINK: CAS 22876-19-3 CH$LINK: INCHIKEY BOBIZYYFYLLRAH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000302; Organic compounds; Organoheterocyclic compounds; Benzoxazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092931.txt b/BAFG/MSBNK-BAFG-CSL2311092931.txt index 4f606e25bfa..23d518596b7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092931.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092931.txt @@ -15,6 +15,7 @@ CH$SMILES: Clc1ccc2OC(=S)Nc2c1 CH$IUPAC: InChI=1S/C7H4ClNOS/c8-4-1-2-6-5(3-4)9-7(11)10-6/h1-3H,(H,9,11) CH$LINK: CAS 22876-19-3 CH$LINK: INCHIKEY BOBIZYYFYLLRAH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000302; Organic compounds; Organoheterocyclic compounds; Benzoxazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092932.txt b/BAFG/MSBNK-BAFG-CSL2311092932.txt index af2881f0243..1044d6c0f33 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092932.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092932.txt @@ -15,6 +15,7 @@ CH$SMILES: Clc1ccc2OC(=S)Nc2c1 CH$IUPAC: InChI=1S/C7H4ClNOS/c8-4-1-2-6-5(3-4)9-7(11)10-6/h1-3H,(H,9,11) CH$LINK: CAS 22876-19-3 CH$LINK: INCHIKEY BOBIZYYFYLLRAH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000302; Organic compounds; Organoheterocyclic compounds; Benzoxazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092933.txt b/BAFG/MSBNK-BAFG-CSL2311092933.txt index b9b7d7bbcc3..64649d0c089 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092933.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092933.txt @@ -15,6 +15,7 @@ CH$SMILES: Clc1ccc2OC(=S)Nc2c1 CH$IUPAC: InChI=1S/C7H4ClNOS/c8-4-1-2-6-5(3-4)9-7(11)10-6/h1-3H,(H,9,11) CH$LINK: CAS 22876-19-3 CH$LINK: INCHIKEY BOBIZYYFYLLRAH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000302; Organic compounds; Organoheterocyclic compounds; Benzoxazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092934.txt b/BAFG/MSBNK-BAFG-CSL2311092934.txt index edba0856c29..d108cb1c686 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092934.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092934.txt @@ -15,6 +15,7 @@ CH$SMILES: Clc1ccc2OC(=S)Nc2c1 CH$IUPAC: InChI=1S/C7H4ClNOS/c8-4-1-2-6-5(3-4)9-7(11)10-6/h1-3H,(H,9,11) CH$LINK: CAS 22876-19-3 CH$LINK: INCHIKEY BOBIZYYFYLLRAH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000302; Organic compounds; Organoheterocyclic compounds; Benzoxazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092935.txt b/BAFG/MSBNK-BAFG-CSL2311092935.txt index 7a6ff125ba5..9d90240c2a8 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092935.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092935.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2) CH$IUPAC: InChI=1S/C38H69NO13/c1-15-26-38(10,45)31(42)21(4)28(40)19(2)17-37(9,47-14)33(52-35-29(41)25(39(11)12)16-20(3)48-35)22(5)30(23(6)34(44)50-26)51-27-18-36(8,46-13)32(43)24(7)49-27/h19-27,29-33,35,41-43,45H,15-18H2,1-14H3/t19-,20-,21+,22+,23-,24+,25+,26-,27+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1 CH$LINK: CAS 81103-11-9 CH$LINK: INCHIKEY AGOYDEPGAOXOCK-KCBOHYOISA-N +CH$LINK: ChemOnt CHEMONTID:0000011; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbohydrates and carbohydrate conjugates AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092937.txt b/BAFG/MSBNK-BAFG-CSL2311092937.txt index 0eed7db3978..d0dae9f58e0 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092937.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092937.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2) CH$IUPAC: InChI=1S/C38H69NO13/c1-15-26-38(10,45)31(42)21(4)28(40)19(2)17-37(9,47-14)33(52-35-29(41)25(39(11)12)16-20(3)48-35)22(5)30(23(6)34(44)50-26)51-27-18-36(8,46-13)32(43)24(7)49-27/h19-27,29-33,35,41-43,45H,15-18H2,1-14H3/t19-,20-,21+,22+,23-,24+,25+,26-,27+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1 CH$LINK: CAS 81103-11-9 CH$LINK: INCHIKEY AGOYDEPGAOXOCK-KCBOHYOISA-N +CH$LINK: ChemOnt CHEMONTID:0000011; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbohydrates and carbohydrate conjugates AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092938.txt b/BAFG/MSBNK-BAFG-CSL2311092938.txt index 7c767ec509c..32e3c303709 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092938.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092938.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2) CH$IUPAC: InChI=1S/C38H69NO13/c1-15-26-38(10,45)31(42)21(4)28(40)19(2)17-37(9,47-14)33(52-35-29(41)25(39(11)12)16-20(3)48-35)22(5)30(23(6)34(44)50-26)51-27-18-36(8,46-13)32(43)24(7)49-27/h19-27,29-33,35,41-43,45H,15-18H2,1-14H3/t19-,20-,21+,22+,23-,24+,25+,26-,27+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1 CH$LINK: CAS 81103-11-9 CH$LINK: INCHIKEY AGOYDEPGAOXOCK-KCBOHYOISA-N +CH$LINK: ChemOnt CHEMONTID:0000011; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbohydrates and carbohydrate conjugates AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092939.txt b/BAFG/MSBNK-BAFG-CSL2311092939.txt index f1c7e454b4c..408cf707d3c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092939.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092939.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2) CH$IUPAC: InChI=1S/C38H69NO13/c1-15-26-38(10,45)31(42)21(4)28(40)19(2)17-37(9,47-14)33(52-35-29(41)25(39(11)12)16-20(3)48-35)22(5)30(23(6)34(44)50-26)51-27-18-36(8,46-13)32(43)24(7)49-27/h19-27,29-33,35,41-43,45H,15-18H2,1-14H3/t19-,20-,21+,22+,23-,24+,25+,26-,27+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1 CH$LINK: CAS 81103-11-9 CH$LINK: INCHIKEY AGOYDEPGAOXOCK-KCBOHYOISA-N +CH$LINK: ChemOnt CHEMONTID:0000011; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbohydrates and carbohydrate conjugates AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109294.txt b/BAFG/MSBNK-BAFG-CSL231109294.txt index c754c977e8a..3749a01d489 100644 --- a/BAFG/MSBNK-BAFG-CSL231109294.txt +++ b/BAFG/MSBNK-BAFG-CSL231109294.txt @@ -15,6 +15,7 @@ CH$SMILES: C[N+](C)(CCOc1ccccc1)Cc2ccccc2 CH$IUPAC: InChI=1S/C17H22NO/c1-18(2,15-16-9-5-3-6-10-16)13-14-19-17-11-7-4-8-12-17/h3-12H,13-15H2,1-2H3/q+1 CH$LINK: CAS 7181-73-9 CH$LINK: INCHIKEY AVWWVJUMXRXPNF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092940.txt b/BAFG/MSBNK-BAFG-CSL2311092940.txt index f5d1693914b..2c4cbb97a2e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092940.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092940.txt @@ -15,6 +15,7 @@ CH$SMILES: NC(=O)N1c2ccccc2C=Cc3ccc(O)cc13 CH$IUPAC: InChI=1S/C15H12N2O2/c16-15(19)17-13-4-2-1-3-10(13)5-6-11-7-8-12(18)9-14(11)17/h1-9,18H,(H2,16,19) CH$LINK: CAS 68011-67-6 CH$LINK: INCHIKEY QQCFBZCATDIWTH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000320; Organic compounds; Organoheterocyclic compounds; Benzazepines; Dibenzazepines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092941.txt b/BAFG/MSBNK-BAFG-CSL2311092941.txt index 66458ecd7c8..d0064ec0abd 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092941.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092941.txt @@ -15,6 +15,7 @@ CH$SMILES: NC(=O)N1c2ccccc2C=Cc3ccc(O)cc13 CH$IUPAC: InChI=1S/C15H12N2O2/c16-15(19)17-13-4-2-1-3-10(13)5-6-11-7-8-12(18)9-14(11)17/h1-9,18H,(H2,16,19) CH$LINK: CAS 68011-67-6 CH$LINK: INCHIKEY QQCFBZCATDIWTH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000320; Organic compounds; Organoheterocyclic compounds; Benzazepines; Dibenzazepines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092942.txt b/BAFG/MSBNK-BAFG-CSL2311092942.txt index 53f0de8d092..873eb10a099 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092942.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092942.txt @@ -15,6 +15,7 @@ CH$SMILES: NC(=O)N1c2ccccc2C=Cc3ccc(O)cc13 CH$IUPAC: InChI=1S/C15H12N2O2/c16-15(19)17-13-4-2-1-3-10(13)5-6-11-7-8-12(18)9-14(11)17/h1-9,18H,(H2,16,19) CH$LINK: CAS 68011-67-6 CH$LINK: INCHIKEY QQCFBZCATDIWTH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000320; Organic compounds; Organoheterocyclic compounds; Benzazepines; Dibenzazepines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092943.txt b/BAFG/MSBNK-BAFG-CSL2311092943.txt index dc86252db5e..9f6e3dbe678 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092943.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092943.txt @@ -15,6 +15,7 @@ CH$SMILES: NC(=O)N1c2ccccc2C=Cc3ccc(O)cc13 CH$IUPAC: InChI=1S/C15H12N2O2/c16-15(19)17-13-4-2-1-3-10(13)5-6-11-7-8-12(18)9-14(11)17/h1-9,18H,(H2,16,19) CH$LINK: CAS 68011-67-6 CH$LINK: INCHIKEY QQCFBZCATDIWTH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000320; Organic compounds; Organoheterocyclic compounds; Benzazepines; Dibenzazepines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092944.txt b/BAFG/MSBNK-BAFG-CSL2311092944.txt index 8564fad95e0..4a40c758706 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092944.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092944.txt @@ -15,6 +15,7 @@ CH$SMILES: NC(=O)N1c2ccccc2C=Cc3ccc(O)cc13 CH$IUPAC: InChI=1S/C15H12N2O2/c16-15(19)17-13-4-2-1-3-10(13)5-6-11-7-8-12(18)9-14(11)17/h1-9,18H,(H2,16,19) CH$LINK: CAS 68011-67-6 CH$LINK: INCHIKEY QQCFBZCATDIWTH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000320; Organic compounds; Organoheterocyclic compounds; Benzazepines; Dibenzazepines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092945.txt b/BAFG/MSBNK-BAFG-CSL2311092945.txt index 46d4a02d853..e8c239f4362 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092945.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092945.txt @@ -15,6 +15,7 @@ CH$SMILES: NC(=O)N1c2ccccc2C=Cc3ccc(O)cc13 CH$IUPAC: InChI=1S/C15H12N2O2/c16-15(19)17-13-4-2-1-3-10(13)5-6-11-7-8-12(18)9-14(11)17/h1-9,18H,(H2,16,19) CH$LINK: CAS 68011-67-6 CH$LINK: INCHIKEY QQCFBZCATDIWTH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000320; Organic compounds; Organoheterocyclic compounds; Benzazepines; Dibenzazepines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092946.txt b/BAFG/MSBNK-BAFG-CSL2311092946.txt index f8ceee1fefa..26d90e6ebfe 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092946.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092946.txt @@ -15,6 +15,7 @@ CH$SMILES: NC(=O)N1c2ccccc2C=Cc3ccc(O)cc13 CH$IUPAC: InChI=1S/C15H12N2O2/c16-15(19)17-13-4-2-1-3-10(13)5-6-11-7-8-12(18)9-14(11)17/h1-9,18H,(H2,16,19) CH$LINK: CAS 68011-67-6 CH$LINK: INCHIKEY QQCFBZCATDIWTH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000320; Organic compounds; Organoheterocyclic compounds; Benzazepines; Dibenzazepines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092947.txt b/BAFG/MSBNK-BAFG-CSL2311092947.txt index 140f53e2a7b..8fb4b834f32 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092947.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092947.txt @@ -15,6 +15,7 @@ CH$SMILES: NC(=O)N1c2ccccc2C=Cc3ccc(O)cc13 CH$IUPAC: InChI=1S/C15H12N2O2/c16-15(19)17-13-4-2-1-3-10(13)5-6-11-7-8-12(18)9-14(11)17/h1-9,18H,(H2,16,19) CH$LINK: CAS 68011-67-6 CH$LINK: INCHIKEY QQCFBZCATDIWTH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000320; Organic compounds; Organoheterocyclic compounds; Benzazepines; Dibenzazepines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092948.txt b/BAFG/MSBNK-BAFG-CSL2311092948.txt index 756519d6b3c..a201b9750af 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092948.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092948.txt @@ -15,6 +15,7 @@ CH$SMILES: NC(=O)N1c2ccccc2C=Cc3ccc(O)cc13 CH$IUPAC: InChI=1S/C15H12N2O2/c16-15(19)17-13-4-2-1-3-10(13)5-6-11-7-8-12(18)9-14(11)17/h1-9,18H,(H2,16,19) CH$LINK: CAS 68011-67-6 CH$LINK: INCHIKEY QQCFBZCATDIWTH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000320; Organic compounds; Organoheterocyclic compounds; Benzazepines; Dibenzazepines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092949.txt b/BAFG/MSBNK-BAFG-CSL2311092949.txt index d1ca0bf505e..50438757f83 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092949.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092949.txt @@ -15,6 +15,7 @@ CH$SMILES: NC(=O)N1c2ccccc2C=Cc3ccc(O)cc13 CH$IUPAC: InChI=1S/C15H12N2O2/c16-15(19)17-13-4-2-1-3-10(13)5-6-11-7-8-12(18)9-14(11)17/h1-9,18H,(H2,16,19) CH$LINK: CAS 68011-67-6 CH$LINK: INCHIKEY QQCFBZCATDIWTH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000320; Organic compounds; Organoheterocyclic compounds; Benzazepines; Dibenzazepines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109295.txt b/BAFG/MSBNK-BAFG-CSL231109295.txt index 560879be535..e8f97f2a999 100644 --- a/BAFG/MSBNK-BAFG-CSL231109295.txt +++ b/BAFG/MSBNK-BAFG-CSL231109295.txt @@ -15,6 +15,7 @@ CH$SMILES: OCC[P+](c1ccccc1)(c2ccccc2)c3ccccc3 CH$IUPAC: InChI=1S/C20H20OP/c21-16-17-22(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-15,21H,16-17H2/q+1 CH$LINK: CAS 23250-03-5 CH$LINK: INCHIKEY VQNQTIUCMJTZGX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092950.txt b/BAFG/MSBNK-BAFG-CSL2311092950.txt index 4ccd1473f77..883cdab08a3 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092950.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092950.txt @@ -15,6 +15,7 @@ CH$SMILES: NC(=O)N1c2ccccc2C=Cc3ccc(O)cc13 CH$IUPAC: InChI=1S/C15H12N2O2/c16-15(19)17-13-4-2-1-3-10(13)5-6-11-7-8-12(18)9-14(11)17/h1-9,18H,(H2,16,19) CH$LINK: CAS 68011-67-6 CH$LINK: INCHIKEY QQCFBZCATDIWTH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000320; Organic compounds; Organoheterocyclic compounds; Benzazepines; Dibenzazepines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092951.txt b/BAFG/MSBNK-BAFG-CSL2311092951.txt index 30fe78e9c3a..66ce68eb976 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092951.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092951.txt @@ -15,6 +15,7 @@ CH$SMILES: NC(=O)N1c2ccccc2C=Cc3ccc(O)cc13 CH$IUPAC: InChI=1S/C15H12N2O2/c16-15(19)17-13-4-2-1-3-10(13)5-6-11-7-8-12(18)9-14(11)17/h1-9,18H,(H2,16,19) CH$LINK: CAS 68011-67-6 CH$LINK: INCHIKEY QQCFBZCATDIWTH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000320; Organic compounds; Organoheterocyclic compounds; Benzazepines; Dibenzazepines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092952.txt b/BAFG/MSBNK-BAFG-CSL2311092952.txt index 40ebd455c94..3194aca5f6d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092952.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092952.txt @@ -15,6 +15,7 @@ CH$SMILES: NC(=O)N1c2ccccc2C=Cc3ccc(O)cc13 CH$IUPAC: InChI=1S/C15H12N2O2/c16-15(19)17-13-4-2-1-3-10(13)5-6-11-7-8-12(18)9-14(11)17/h1-9,18H,(H2,16,19) CH$LINK: CAS 68011-67-6 CH$LINK: INCHIKEY QQCFBZCATDIWTH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000320; Organic compounds; Organoheterocyclic compounds; Benzazepines; Dibenzazepines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092953.txt b/BAFG/MSBNK-BAFG-CSL2311092953.txt index 1e63280e5c6..71fe215c1be 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092953.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092953.txt @@ -15,6 +15,7 @@ CH$SMILES: NC(=O)N1c2ccccc2C=Cc3ccc(O)cc13 CH$IUPAC: InChI=1S/C15H12N2O2/c16-15(19)17-13-4-2-1-3-10(13)5-6-11-7-8-12(18)9-14(11)17/h1-9,18H,(H2,16,19) CH$LINK: CAS 68011-67-6 CH$LINK: INCHIKEY QQCFBZCATDIWTH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000320; Organic compounds; Organoheterocyclic compounds; Benzazepines; Dibenzazepines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092954.txt b/BAFG/MSBNK-BAFG-CSL2311092954.txt index 4620b078016..a2d5838663e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092954.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092954.txt @@ -15,6 +15,7 @@ CH$SMILES: NC(=O)N1c2ccccc2C=Cc3ccc(O)cc13 CH$IUPAC: InChI=1S/C15H12N2O2/c16-15(19)17-13-4-2-1-3-10(13)5-6-11-7-8-12(18)9-14(11)17/h1-9,18H,(H2,16,19) CH$LINK: CAS 68011-67-6 CH$LINK: INCHIKEY QQCFBZCATDIWTH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000320; Organic compounds; Organoheterocyclic compounds; Benzazepines; Dibenzazepines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092955.txt b/BAFG/MSBNK-BAFG-CSL2311092955.txt index c826f440185..9b56fd13b91 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092955.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092955.txt @@ -15,6 +15,7 @@ CH$SMILES: NC(=O)N1c2ccccc2C=Cc3ccc(O)cc13 CH$IUPAC: InChI=1S/C15H12N2O2/c16-15(19)17-13-4-2-1-3-10(13)5-6-11-7-8-12(18)9-14(11)17/h1-9,18H,(H2,16,19) CH$LINK: CAS 68011-67-6 CH$LINK: INCHIKEY QQCFBZCATDIWTH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000320; Organic compounds; Organoheterocyclic compounds; Benzazepines; Dibenzazepines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092956.txt b/BAFG/MSBNK-BAFG-CSL2311092956.txt index 85fa6f9b0f7..f8afeca5c16 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092956.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092956.txt @@ -15,6 +15,7 @@ CH$SMILES: OC(Cc1c(Nc2c(Cl)cccc2Cl)cccc1)=O CH$IUPAC: InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19) CH$LINK: CAS 15307-86-5 CH$LINK: INCHIKEY DCOPUUMXTXDBNB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092957.txt b/BAFG/MSBNK-BAFG-CSL2311092957.txt index 7e46a805b64..bcf6ff4dc3a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092957.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092957.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCOC(=O)NC1=NC(=O)N(C=C1F)[C@@H]2O[C@H](C)[C@@H](O)[C@H]2O CH$IUPAC: InChI=1S/C15H22FN3O6/c1-3-4-5-6-24-15(23)18-12-9(16)7-19(14(22)17-12)13-11(21)10(20)8(2)25-13/h7-8,10-11,13,20-21H,3-6H2,1-2H3,(H,17,18,22,23)/t8-,10-,11-,13-/m1/s1 CH$LINK: CAS 154361-50-9 CH$LINK: INCHIKEY GAGWJHPBXLXJQN-UORFTKCHSA-N +CH$LINK: ChemOnt CHEMONTID:0004502; Organic compounds; Nucleosides, nucleotides, and analogues; 5'-deoxyribonucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092958.txt b/BAFG/MSBNK-BAFG-CSL2311092958.txt index 3ad9c8afe64..5e89d5fa35d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092958.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092958.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCOC(=O)NC1=NC(=O)N(C=C1F)[C@@H]2O[C@H](C)[C@@H](O)[C@H]2O CH$IUPAC: InChI=1S/C15H22FN3O6/c1-3-4-5-6-24-15(23)18-12-9(16)7-19(14(22)17-12)13-11(21)10(20)8(2)25-13/h7-8,10-11,13,20-21H,3-6H2,1-2H3,(H,17,18,22,23)/t8-,10-,11-,13-/m1/s1 CH$LINK: CAS 154361-50-9 CH$LINK: INCHIKEY GAGWJHPBXLXJQN-UORFTKCHSA-N +CH$LINK: ChemOnt CHEMONTID:0004502; Organic compounds; Nucleosides, nucleotides, and analogues; 5'-deoxyribonucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092959.txt b/BAFG/MSBNK-BAFG-CSL2311092959.txt index 48f7f672035..2e46d9c4d23 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092959.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092959.txt @@ -15,6 +15,7 @@ CH$SMILES: OC(Cc1c(Nc2c(Cl)cccc2Cl)cccc1)=O CH$IUPAC: InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19) CH$LINK: CAS 15307-86-5 CH$LINK: INCHIKEY DCOPUUMXTXDBNB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109296.txt b/BAFG/MSBNK-BAFG-CSL231109296.txt index 4a118305f4d..ad13b91035b 100644 --- a/BAFG/MSBNK-BAFG-CSL231109296.txt +++ b/BAFG/MSBNK-BAFG-CSL231109296.txt @@ -15,6 +15,7 @@ CH$SMILES: OCC[P+](c1ccccc1)(c2ccccc2)c3ccccc3 CH$IUPAC: InChI=1S/C20H20OP/c21-16-17-22(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-15,21H,16-17H2/q+1 CH$LINK: CAS 23250-03-5 CH$LINK: INCHIKEY VQNQTIUCMJTZGX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092960.txt b/BAFG/MSBNK-BAFG-CSL2311092960.txt index 0b81167c32a..501cd0ed9a9 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092960.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092960.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCOC(=O)NC1=NC(=O)N(C=C1F)[C@@H]2O[C@H](C)[C@@H](O)[C@H]2O CH$IUPAC: InChI=1S/C15H22FN3O6/c1-3-4-5-6-24-15(23)18-12-9(16)7-19(14(22)17-12)13-11(21)10(20)8(2)25-13/h7-8,10-11,13,20-21H,3-6H2,1-2H3,(H,17,18,22,23)/t8-,10-,11-,13-/m1/s1 CH$LINK: CAS 154361-50-9 CH$LINK: INCHIKEY GAGWJHPBXLXJQN-UORFTKCHSA-N +CH$LINK: ChemOnt CHEMONTID:0004502; Organic compounds; Nucleosides, nucleotides, and analogues; 5'-deoxyribonucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092961.txt b/BAFG/MSBNK-BAFG-CSL2311092961.txt index 6af448b5a7d..6cae9aa996e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092961.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092961.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCOC(=O)NC1=NC(=O)N(C=C1F)[C@@H]2O[C@H](C)[C@@H](O)[C@H]2O CH$IUPAC: InChI=1S/C15H22FN3O6/c1-3-4-5-6-24-15(23)18-12-9(16)7-19(14(22)17-12)13-11(21)10(20)8(2)25-13/h7-8,10-11,13,20-21H,3-6H2,1-2H3,(H,17,18,22,23)/t8-,10-,11-,13-/m1/s1 CH$LINK: CAS 154361-50-9 CH$LINK: INCHIKEY GAGWJHPBXLXJQN-UORFTKCHSA-N +CH$LINK: ChemOnt CHEMONTID:0004502; Organic compounds; Nucleosides, nucleotides, and analogues; 5'-deoxyribonucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092962.txt b/BAFG/MSBNK-BAFG-CSL2311092962.txt index 96105b9bb26..fe46d99b2d0 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092962.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092962.txt @@ -15,6 +15,7 @@ CH$SMILES: OC(Cc1c(Nc2c(Cl)cccc2Cl)cccc1)=O CH$IUPAC: InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19) CH$LINK: CAS 15307-86-5 CH$LINK: INCHIKEY DCOPUUMXTXDBNB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092963.txt b/BAFG/MSBNK-BAFG-CSL2311092963.txt index 668ce27f230..6190d63eac7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092963.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092963.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCOC(=O)NC1=NC(=O)N(C=C1F)[C@@H]2O[C@H](C)[C@@H](O)[C@H]2O CH$IUPAC: InChI=1S/C15H22FN3O6/c1-3-4-5-6-24-15(23)18-12-9(16)7-19(14(22)17-12)13-11(21)10(20)8(2)25-13/h7-8,10-11,13,20-21H,3-6H2,1-2H3,(H,17,18,22,23)/t8-,10-,11-,13-/m1/s1 CH$LINK: CAS 154361-50-9 CH$LINK: INCHIKEY GAGWJHPBXLXJQN-UORFTKCHSA-N +CH$LINK: ChemOnt CHEMONTID:0004502; Organic compounds; Nucleosides, nucleotides, and analogues; 5'-deoxyribonucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092964.txt b/BAFG/MSBNK-BAFG-CSL2311092964.txt index 59ce3999422..b01c6c160a7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092964.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092964.txt @@ -15,6 +15,7 @@ CH$SMILES: OC(Cc1c(Nc2c(Cl)cccc2Cl)cccc1)=O CH$IUPAC: InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19) CH$LINK: CAS 15307-86-5 CH$LINK: INCHIKEY DCOPUUMXTXDBNB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092965.txt b/BAFG/MSBNK-BAFG-CSL2311092965.txt index 9160d5664ab..5b3a7a117a4 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092965.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092965.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCOC(=O)NC1=NC(=O)N(C=C1F)[C@@H]2O[C@H](C)[C@@H](O)[C@H]2O CH$IUPAC: InChI=1S/C15H22FN3O6/c1-3-4-5-6-24-15(23)18-12-9(16)7-19(14(22)17-12)13-11(21)10(20)8(2)25-13/h7-8,10-11,13,20-21H,3-6H2,1-2H3,(H,17,18,22,23)/t8-,10-,11-,13-/m1/s1 CH$LINK: CAS 154361-50-9 CH$LINK: INCHIKEY GAGWJHPBXLXJQN-UORFTKCHSA-N +CH$LINK: ChemOnt CHEMONTID:0004502; Organic compounds; Nucleosides, nucleotides, and analogues; 5'-deoxyribonucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092966.txt b/BAFG/MSBNK-BAFG-CSL2311092966.txt index 714e5d47f9b..f0303b1a5db 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092966.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092966.txt @@ -15,6 +15,7 @@ CH$SMILES: OC(Cc1c(Nc2c(Cl)cccc2Cl)cccc1)=O CH$IUPAC: InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19) CH$LINK: CAS 15307-86-5 CH$LINK: INCHIKEY DCOPUUMXTXDBNB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092967.txt b/BAFG/MSBNK-BAFG-CSL2311092967.txt index 85bcb2622d1..15898d87d6d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092967.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092967.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCOC(=O)NC1=NC(=O)N(C=C1F)[C@@H]2O[C@H](C)[C@@H](O)[C@H]2O CH$IUPAC: InChI=1S/C15H22FN3O6/c1-3-4-5-6-24-15(23)18-12-9(16)7-19(14(22)17-12)13-11(21)10(20)8(2)25-13/h7-8,10-11,13,20-21H,3-6H2,1-2H3,(H,17,18,22,23)/t8-,10-,11-,13-/m1/s1 CH$LINK: CAS 154361-50-9 CH$LINK: INCHIKEY GAGWJHPBXLXJQN-UORFTKCHSA-N +CH$LINK: ChemOnt CHEMONTID:0004502; Organic compounds; Nucleosides, nucleotides, and analogues; 5'-deoxyribonucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092968.txt b/BAFG/MSBNK-BAFG-CSL2311092968.txt index ee877100e4e..e5ae1d550a9 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092968.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092968.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCOC(=O)NC1=NC(=O)N(C=C1F)[C@@H]2O[C@H](C)[C@@H](O)[C@H]2O CH$IUPAC: InChI=1S/C15H22FN3O6/c1-3-4-5-6-24-15(23)18-12-9(16)7-19(14(22)17-12)13-11(21)10(20)8(2)25-13/h7-8,10-11,13,20-21H,3-6H2,1-2H3,(H,17,18,22,23)/t8-,10-,11-,13-/m1/s1 CH$LINK: CAS 154361-50-9 CH$LINK: INCHIKEY GAGWJHPBXLXJQN-UORFTKCHSA-N +CH$LINK: ChemOnt CHEMONTID:0004502; Organic compounds; Nucleosides, nucleotides, and analogues; 5'-deoxyribonucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092969.txt b/BAFG/MSBNK-BAFG-CSL2311092969.txt index c4982093b5d..8b9ce0cfc80 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092969.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092969.txt @@ -15,6 +15,7 @@ CH$SMILES: OC(Cc1c(Nc2c(Cl)cccc2Cl)cccc1)=O CH$IUPAC: InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19) CH$LINK: CAS 15307-86-5 CH$LINK: INCHIKEY DCOPUUMXTXDBNB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109297.txt b/BAFG/MSBNK-BAFG-CSL231109297.txt index 4f0e8253613..83cefa4588d 100644 --- a/BAFG/MSBNK-BAFG-CSL231109297.txt +++ b/BAFG/MSBNK-BAFG-CSL231109297.txt @@ -15,6 +15,7 @@ CH$SMILES: OCC[P+](c1ccccc1)(c2ccccc2)c3ccccc3 CH$IUPAC: InChI=1S/C20H20OP/c21-16-17-22(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-15,21H,16-17H2/q+1 CH$LINK: CAS 23250-03-5 CH$LINK: INCHIKEY VQNQTIUCMJTZGX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092970.txt b/BAFG/MSBNK-BAFG-CSL2311092970.txt index 1b8e5de4b9d..4efb1ba322f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092970.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092970.txt @@ -15,6 +15,7 @@ CH$SMILES: OC(Cc1c(Nc2c(Cl)cccc2Cl)cccc1)=O CH$IUPAC: InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19) CH$LINK: CAS 15307-86-5 CH$LINK: INCHIKEY DCOPUUMXTXDBNB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092971.txt b/BAFG/MSBNK-BAFG-CSL2311092971.txt index 1be4c3c3fbe..92913de7635 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092971.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092971.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCOC(=O)NC1=NC(=O)N(C=C1F)[C@@H]2O[C@H](C)[C@@H](O)[C@H]2O CH$IUPAC: InChI=1S/C15H22FN3O6/c1-3-4-5-6-24-15(23)18-12-9(16)7-19(14(22)17-12)13-11(21)10(20)8(2)25-13/h7-8,10-11,13,20-21H,3-6H2,1-2H3,(H,17,18,22,23)/t8-,10-,11-,13-/m1/s1 CH$LINK: CAS 154361-50-9 CH$LINK: INCHIKEY GAGWJHPBXLXJQN-UORFTKCHSA-N +CH$LINK: ChemOnt CHEMONTID:0004502; Organic compounds; Nucleosides, nucleotides, and analogues; 5'-deoxyribonucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092972.txt b/BAFG/MSBNK-BAFG-CSL2311092972.txt index d6c36963c88..1538828295b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092972.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092972.txt @@ -15,6 +15,7 @@ CH$SMILES: OC(Cc1c(Nc2c(Cl)cccc2Cl)cccc1)=O CH$IUPAC: InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19) CH$LINK: CAS 15307-86-5 CH$LINK: INCHIKEY DCOPUUMXTXDBNB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092973.txt b/BAFG/MSBNK-BAFG-CSL2311092973.txt index cd77f1564fd..2d379847854 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092973.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092973.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCOC(=O)NC1=NC(=O)N(C=C1F)[C@@H]2O[C@H](C)[C@@H](O)[C@H]2O CH$IUPAC: InChI=1S/C15H22FN3O6/c1-3-4-5-6-24-15(23)18-12-9(16)7-19(14(22)17-12)13-11(21)10(20)8(2)25-13/h7-8,10-11,13,20-21H,3-6H2,1-2H3,(H,17,18,22,23)/t8-,10-,11-,13-/m1/s1 CH$LINK: CAS 154361-50-9 CH$LINK: INCHIKEY GAGWJHPBXLXJQN-UORFTKCHSA-N +CH$LINK: ChemOnt CHEMONTID:0004502; Organic compounds; Nucleosides, nucleotides, and analogues; 5'-deoxyribonucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092974.txt b/BAFG/MSBNK-BAFG-CSL2311092974.txt index e9e4acfa77e..267461e2ce2 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092974.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092974.txt @@ -15,6 +15,7 @@ CH$SMILES: OC(Cc1c(Nc2c(Cl)cccc2Cl)cccc1)=O CH$IUPAC: InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19) CH$LINK: CAS 15307-86-5 CH$LINK: INCHIKEY DCOPUUMXTXDBNB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092975.txt b/BAFG/MSBNK-BAFG-CSL2311092975.txt index 167b49dc17b..f18b46a3126 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092975.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092975.txt @@ -15,6 +15,7 @@ CH$SMILES: OC(Cc1c(Nc2c(Cl)cccc2Cl)cccc1)=O CH$IUPAC: InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19) CH$LINK: CAS 15307-86-5 CH$LINK: INCHIKEY DCOPUUMXTXDBNB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092976.txt b/BAFG/MSBNK-BAFG-CSL2311092976.txt index e2764b37af6..929f09531c4 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092976.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092976.txt @@ -15,6 +15,7 @@ CH$SMILES: OC(Cc1c(Nc2c(Cl)cccc2Cl)cccc1)=O CH$IUPAC: InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19) CH$LINK: CAS 15307-86-5 CH$LINK: INCHIKEY DCOPUUMXTXDBNB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092977.txt b/BAFG/MSBNK-BAFG-CSL2311092977.txt index 5f8e750cf68..19d8f86265b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092977.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092977.txt @@ -15,6 +15,7 @@ CH$SMILES: OC(Cc1c(Nc2c(Cl)cccc2Cl)cccc1)=O CH$IUPAC: InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19) CH$LINK: CAS 15307-86-5 CH$LINK: INCHIKEY DCOPUUMXTXDBNB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092978.txt b/BAFG/MSBNK-BAFG-CSL2311092978.txt index 408c1eea105..a1408f087af 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092978.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092978.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCOC(=O)NC1=NC(=O)N(C=C1F)[C@@H]2O[C@H](C)[C@@H](O)[C@H]2O CH$IUPAC: InChI=1S/C15H22FN3O6/c1-3-4-5-6-24-15(23)18-12-9(16)7-19(14(22)17-12)13-11(21)10(20)8(2)25-13/h7-8,10-11,13,20-21H,3-6H2,1-2H3,(H,17,18,22,23)/t8-,10-,11-,13-/m1/s1 CH$LINK: CAS 154361-50-9 CH$LINK: INCHIKEY GAGWJHPBXLXJQN-UORFTKCHSA-N +CH$LINK: ChemOnt CHEMONTID:0004502; Organic compounds; Nucleosides, nucleotides, and analogues; 5'-deoxyribonucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092979.txt b/BAFG/MSBNK-BAFG-CSL2311092979.txt index 0374844070f..c8d737b9de4 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092979.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092979.txt @@ -15,6 +15,7 @@ CH$SMILES: OC(Cc1c(Nc2c(Cl)cccc2Cl)cccc1)=O CH$IUPAC: InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19) CH$LINK: CAS 15307-86-5 CH$LINK: INCHIKEY DCOPUUMXTXDBNB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109298.txt b/BAFG/MSBNK-BAFG-CSL231109298.txt index 0065692aab6..582afe176dc 100644 --- a/BAFG/MSBNK-BAFG-CSL231109298.txt +++ b/BAFG/MSBNK-BAFG-CSL231109298.txt @@ -15,6 +15,7 @@ CH$SMILES: OCC[P+](c1ccccc1)(c2ccccc2)c3ccccc3 CH$IUPAC: InChI=1S/C20H20OP/c21-16-17-22(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-15,21H,16-17H2/q+1 CH$LINK: CAS 23250-03-5 CH$LINK: INCHIKEY VQNQTIUCMJTZGX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092980.txt b/BAFG/MSBNK-BAFG-CSL2311092980.txt index dc17c14c2bb..c65cd9b9d0b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092980.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092980.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCOC(=O)NC1=NC(=O)N(C=C1F)[C@@H]2O[C@H](C)[C@@H](O)[C@H]2O CH$IUPAC: InChI=1S/C15H22FN3O6/c1-3-4-5-6-24-15(23)18-12-9(16)7-19(14(22)17-12)13-11(21)10(20)8(2)25-13/h7-8,10-11,13,20-21H,3-6H2,1-2H3,(H,17,18,22,23)/t8-,10-,11-,13-/m1/s1 CH$LINK: CAS 154361-50-9 CH$LINK: INCHIKEY GAGWJHPBXLXJQN-UORFTKCHSA-N +CH$LINK: ChemOnt CHEMONTID:0004502; Organic compounds; Nucleosides, nucleotides, and analogues; 5'-deoxyribonucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092981.txt b/BAFG/MSBNK-BAFG-CSL2311092981.txt index ab6463e3964..05334ab209d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092981.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092981.txt @@ -15,6 +15,7 @@ CH$SMILES: OC(Cc1c(Nc2c(Cl)cccc2Cl)cccc1)=O CH$IUPAC: InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19) CH$LINK: CAS 15307-86-5 CH$LINK: INCHIKEY DCOPUUMXTXDBNB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092982.txt b/BAFG/MSBNK-BAFG-CSL2311092982.txt index 6645307a3eb..2816d3111f1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092982.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092982.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCOC(=O)NC1=NC(=O)N(C=C1F)[C@@H]2O[C@H](C)[C@@H](O)[C@H]2O CH$IUPAC: InChI=1S/C15H22FN3O6/c1-3-4-5-6-24-15(23)18-12-9(16)7-19(14(22)17-12)13-11(21)10(20)8(2)25-13/h7-8,10-11,13,20-21H,3-6H2,1-2H3,(H,17,18,22,23)/t8-,10-,11-,13-/m1/s1 CH$LINK: CAS 154361-50-9 CH$LINK: INCHIKEY GAGWJHPBXLXJQN-UORFTKCHSA-N +CH$LINK: ChemOnt CHEMONTID:0004502; Organic compounds; Nucleosides, nucleotides, and analogues; 5'-deoxyribonucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092983.txt b/BAFG/MSBNK-BAFG-CSL2311092983.txt index 4658de97410..8740b1270dd 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092983.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092983.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCOC(=O)NC1=NC(=O)N(C=C1F)[C@@H]2O[C@H](C)[C@@H](O)[C@H]2O CH$IUPAC: InChI=1S/C15H22FN3O6/c1-3-4-5-6-24-15(23)18-12-9(16)7-19(14(22)17-12)13-11(21)10(20)8(2)25-13/h7-8,10-11,13,20-21H,3-6H2,1-2H3,(H,17,18,22,23)/t8-,10-,11-,13-/m1/s1 CH$LINK: CAS 154361-50-9 CH$LINK: INCHIKEY GAGWJHPBXLXJQN-UORFTKCHSA-N +CH$LINK: ChemOnt CHEMONTID:0004502; Organic compounds; Nucleosides, nucleotides, and analogues; 5'-deoxyribonucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092984.txt b/BAFG/MSBNK-BAFG-CSL2311092984.txt index acfbd18788a..276e4c19063 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092984.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092984.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCOC(=O)NC1=NC(=O)N(C=C1F)[C@@H]2O[C@H](C)[C@@H](O)[C@H]2O CH$IUPAC: InChI=1S/C15H22FN3O6/c1-3-4-5-6-24-15(23)18-12-9(16)7-19(14(22)17-12)13-11(21)10(20)8(2)25-13/h7-8,10-11,13,20-21H,3-6H2,1-2H3,(H,17,18,22,23)/t8-,10-,11-,13-/m1/s1 CH$LINK: CAS 154361-50-9 CH$LINK: INCHIKEY GAGWJHPBXLXJQN-UORFTKCHSA-N +CH$LINK: ChemOnt CHEMONTID:0004502; Organic compounds; Nucleosides, nucleotides, and analogues; 5'-deoxyribonucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092985.txt b/BAFG/MSBNK-BAFG-CSL2311092985.txt index 0f5d14214f1..e2e95e8294f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092985.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092985.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCOC(=O)NC1=NC(=O)N(C=C1F)[C@@H]2O[C@H](C)[C@@H](O)[C@H]2O CH$IUPAC: InChI=1S/C15H22FN3O6/c1-3-4-5-6-24-15(23)18-12-9(16)7-19(14(22)17-12)13-11(21)10(20)8(2)25-13/h7-8,10-11,13,20-21H,3-6H2,1-2H3,(H,17,18,22,23)/t8-,10-,11-,13-/m1/s1 CH$LINK: CAS 154361-50-9 CH$LINK: INCHIKEY GAGWJHPBXLXJQN-UORFTKCHSA-N +CH$LINK: ChemOnt CHEMONTID:0004502; Organic compounds; Nucleosides, nucleotides, and analogues; 5'-deoxyribonucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092986.txt b/BAFG/MSBNK-BAFG-CSL2311092986.txt index 4f6f04166c7..677238953d0 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092986.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092986.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C CH$IUPAC: InChI=1S/C20H30O2/c1-18-9-6-14(21)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22/h12,15-17,22H,4-11H2,1-3H3/t15-,16+,17+,18+,19+,20+/m1/s1 CH$LINK: CAS 58-18-4 CH$LINK: INCHIKEY GCKMFJBGXUYNAG-HLXURNFRSA-N +CH$LINK: ChemOnt CHEMONTID:0003568; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Androstane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092987.txt b/BAFG/MSBNK-BAFG-CSL2311092987.txt index b73342391ce..330a9961094 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092987.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092987.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C CH$IUPAC: InChI=1S/C20H30O2/c1-18-9-6-14(21)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22/h12,15-17,22H,4-11H2,1-3H3/t15-,16+,17+,18+,19+,20+/m1/s1 CH$LINK: CAS 58-18-4 CH$LINK: INCHIKEY GCKMFJBGXUYNAG-HLXURNFRSA-N +CH$LINK: ChemOnt CHEMONTID:0003568; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Androstane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092988.txt b/BAFG/MSBNK-BAFG-CSL2311092988.txt index 9e7d3596bf4..cd0e055ad2f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092988.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092988.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C CH$IUPAC: InChI=1S/C20H30O2/c1-18-9-6-14(21)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22/h12,15-17,22H,4-11H2,1-3H3/t15-,16+,17+,18+,19+,20+/m1/s1 CH$LINK: CAS 58-18-4 CH$LINK: INCHIKEY GCKMFJBGXUYNAG-HLXURNFRSA-N +CH$LINK: ChemOnt CHEMONTID:0003568; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Androstane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092989.txt b/BAFG/MSBNK-BAFG-CSL2311092989.txt index 2db8bc52b33..b21ab630269 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092989.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092989.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C CH$IUPAC: InChI=1S/C20H30O2/c1-18-9-6-14(21)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22/h12,15-17,22H,4-11H2,1-3H3/t15-,16+,17+,18+,19+,20+/m1/s1 CH$LINK: CAS 58-18-4 CH$LINK: INCHIKEY GCKMFJBGXUYNAG-HLXURNFRSA-N +CH$LINK: ChemOnt CHEMONTID:0003568; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Androstane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109299.txt b/BAFG/MSBNK-BAFG-CSL231109299.txt index 9b3e5c21fbd..b1fc5e11523 100644 --- a/BAFG/MSBNK-BAFG-CSL231109299.txt +++ b/BAFG/MSBNK-BAFG-CSL231109299.txt @@ -15,6 +15,7 @@ CH$SMILES: OCC[P+](c1ccccc1)(c2ccccc2)c3ccccc3 CH$IUPAC: InChI=1S/C20H20OP/c21-16-17-22(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-15,21H,16-17H2/q+1 CH$LINK: CAS 23250-03-5 CH$LINK: INCHIKEY VQNQTIUCMJTZGX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092990.txt b/BAFG/MSBNK-BAFG-CSL2311092990.txt index 297c1e8f031..97fcc81736d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092990.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092990.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C CH$IUPAC: InChI=1S/C20H30O2/c1-18-9-6-14(21)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22/h12,15-17,22H,4-11H2,1-3H3/t15-,16+,17+,18+,19+,20+/m1/s1 CH$LINK: CAS 58-18-4 CH$LINK: INCHIKEY GCKMFJBGXUYNAG-HLXURNFRSA-N +CH$LINK: ChemOnt CHEMONTID:0003568; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Androstane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092991.txt b/BAFG/MSBNK-BAFG-CSL2311092991.txt index 79050d66195..6db443e3265 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092991.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092991.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C CH$IUPAC: InChI=1S/C20H30O2/c1-18-9-6-14(21)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22/h12,15-17,22H,4-11H2,1-3H3/t15-,16+,17+,18+,19+,20+/m1/s1 CH$LINK: CAS 58-18-4 CH$LINK: INCHIKEY GCKMFJBGXUYNAG-HLXURNFRSA-N +CH$LINK: ChemOnt CHEMONTID:0003568; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Androstane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092992.txt b/BAFG/MSBNK-BAFG-CSL2311092992.txt index 7769b2ffb01..517342cb102 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092992.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092992.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C CH$IUPAC: InChI=1S/C20H30O2/c1-18-9-6-14(21)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22/h12,15-17,22H,4-11H2,1-3H3/t15-,16+,17+,18+,19+,20+/m1/s1 CH$LINK: CAS 58-18-4 CH$LINK: INCHIKEY GCKMFJBGXUYNAG-HLXURNFRSA-N +CH$LINK: ChemOnt CHEMONTID:0003568; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Androstane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092993.txt b/BAFG/MSBNK-BAFG-CSL2311092993.txt index dbc92a03a20..c61b40bf36c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092993.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092993.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C CH$IUPAC: InChI=1S/C20H30O2/c1-18-9-6-14(21)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22/h12,15-17,22H,4-11H2,1-3H3/t15-,16+,17+,18+,19+,20+/m1/s1 CH$LINK: CAS 58-18-4 CH$LINK: INCHIKEY GCKMFJBGXUYNAG-HLXURNFRSA-N +CH$LINK: ChemOnt CHEMONTID:0003568; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Androstane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092994.txt b/BAFG/MSBNK-BAFG-CSL2311092994.txt index 37483af5e1e..af128ff9045 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092994.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092994.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C CH$IUPAC: InChI=1S/C20H30O2/c1-18-9-6-14(21)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22/h12,15-17,22H,4-11H2,1-3H3/t15-,16+,17+,18+,19+,20+/m1/s1 CH$LINK: CAS 58-18-4 CH$LINK: INCHIKEY GCKMFJBGXUYNAG-HLXURNFRSA-N +CH$LINK: ChemOnt CHEMONTID:0003568; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Androstane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092995.txt b/BAFG/MSBNK-BAFG-CSL2311092995.txt index 0ee7d777e6c..8469459b743 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092995.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092995.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C CH$IUPAC: InChI=1S/C20H30O2/c1-18-9-6-14(21)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22/h12,15-17,22H,4-11H2,1-3H3/t15-,16+,17+,18+,19+,20+/m1/s1 CH$LINK: CAS 58-18-4 CH$LINK: INCHIKEY GCKMFJBGXUYNAG-HLXURNFRSA-N +CH$LINK: ChemOnt CHEMONTID:0003568; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Androstane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092996.txt b/BAFG/MSBNK-BAFG-CSL2311092996.txt index 284f928ec39..8f534765d3b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092996.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092996.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C CH$IUPAC: InChI=1S/C20H30O2/c1-18-9-6-14(21)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22/h12,15-17,22H,4-11H2,1-3H3/t15-,16+,17+,18+,19+,20+/m1/s1 CH$LINK: CAS 58-18-4 CH$LINK: INCHIKEY GCKMFJBGXUYNAG-HLXURNFRSA-N +CH$LINK: ChemOnt CHEMONTID:0003568; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Androstane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092997.txt b/BAFG/MSBNK-BAFG-CSL2311092997.txt index 296665ab6df..611ebe9d66c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092997.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092997.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C CH$IUPAC: InChI=1S/C20H30O2/c1-18-9-6-14(21)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22/h12,15-17,22H,4-11H2,1-3H3/t15-,16+,17+,18+,19+,20+/m1/s1 CH$LINK: CAS 58-18-4 CH$LINK: INCHIKEY GCKMFJBGXUYNAG-HLXURNFRSA-N +CH$LINK: ChemOnt CHEMONTID:0003568; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Androstane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092998.txt b/BAFG/MSBNK-BAFG-CSL2311092998.txt index ddadb7cf7e7..5da80d4c0b6 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092998.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092998.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C CH$IUPAC: InChI=1S/C20H30O2/c1-18-9-6-14(21)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22/h12,15-17,22H,4-11H2,1-3H3/t15-,16+,17+,18+,19+,20+/m1/s1 CH$LINK: CAS 58-18-4 CH$LINK: INCHIKEY GCKMFJBGXUYNAG-HLXURNFRSA-N +CH$LINK: ChemOnt CHEMONTID:0003568; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Androstane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311092999.txt b/BAFG/MSBNK-BAFG-CSL2311092999.txt index 295b903f4e1..9a7260062be 100644 --- a/BAFG/MSBNK-BAFG-CSL2311092999.txt +++ b/BAFG/MSBNK-BAFG-CSL2311092999.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C CH$IUPAC: InChI=1S/C20H30O2/c1-18-9-6-14(21)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22/h12,15-17,22H,4-11H2,1-3H3/t15-,16+,17+,18+,19+,20+/m1/s1 CH$LINK: CAS 58-18-4 CH$LINK: INCHIKEY GCKMFJBGXUYNAG-HLXURNFRSA-N +CH$LINK: ChemOnt CHEMONTID:0003568; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Androstane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093.txt b/BAFG/MSBNK-BAFG-CSL2311093.txt index 425bf5fc9c5..b197bf7206f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCC[N+](C)(C)CCNC(=O)CCCCCCCCCCC CH$IUPAC: InChI=1S/C30H62N2O/c1-5-7-9-11-13-15-16-17-19-21-23-25-28-32(3,4)29-27-31-30(33)26-24-22-20-18-14-12-10-8-6-2/h5-29H2,1-4H3/p+1 CH$LINK: CAS 114622-57-0 CH$LINK: INCHIKEY FFBIRENCNBBTSF-UHFFFAOYSA-O +CH$LINK: ChemOnt CHEMONTID:0000331; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty amides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23110930.txt b/BAFG/MSBNK-BAFG-CSL23110930.txt index 403661a937e..6e6a884790d 100644 --- a/BAFG/MSBNK-BAFG-CSL23110930.txt +++ b/BAFG/MSBNK-BAFG-CSL23110930.txt @@ -14,6 +14,7 @@ CH$SMILES: O=C(C[N+](C)(CC1=CC=CC=C1)C)NCCCCCCCCCCCCCCCC CH$IUPAC: InChI=1S/C27H48N2O/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-28-27(30)25-29(2,3)24-26-21-18-17-19-22-26/h17-19,21-22H,4-16,20,23-25H2,1-3H3/p+1 CH$LINK: CAS 194874-48-1 CH$LINK: INCHIKEY JPYMIDLPHIHRNY-UHFFFAOYSA-O +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109300.txt b/BAFG/MSBNK-BAFG-CSL231109300.txt index 2217b240df0..2ef066184ad 100644 --- a/BAFG/MSBNK-BAFG-CSL231109300.txt +++ b/BAFG/MSBNK-BAFG-CSL231109300.txt @@ -15,6 +15,7 @@ CH$SMILES: OCC[P+](c1ccccc1)(c2ccccc2)c3ccccc3 CH$IUPAC: InChI=1S/C20H20OP/c21-16-17-22(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-15,21H,16-17H2/q+1 CH$LINK: CAS 23250-03-5 CH$LINK: INCHIKEY VQNQTIUCMJTZGX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093000.txt b/BAFG/MSBNK-BAFG-CSL2311093000.txt index 4b949c73b7d..ecfe8bf38e6 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093000.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093000.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C CH$IUPAC: InChI=1S/C20H30O2/c1-18-9-6-14(21)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22/h12,15-17,22H,4-11H2,1-3H3/t15-,16+,17+,18+,19+,20+/m1/s1 CH$LINK: CAS 58-18-4 CH$LINK: INCHIKEY GCKMFJBGXUYNAG-HLXURNFRSA-N +CH$LINK: ChemOnt CHEMONTID:0003568; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Androstane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093001.txt b/BAFG/MSBNK-BAFG-CSL2311093001.txt index d079af2399e..8fb5311d614 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093001.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093001.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C CH$IUPAC: InChI=1S/C20H30O2/c1-18-9-6-14(21)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22/h12,15-17,22H,4-11H2,1-3H3/t15-,16+,17+,18+,19+,20+/m1/s1 CH$LINK: CAS 58-18-4 CH$LINK: INCHIKEY GCKMFJBGXUYNAG-HLXURNFRSA-N +CH$LINK: ChemOnt CHEMONTID:0003568; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Androstane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093002.txt b/BAFG/MSBNK-BAFG-CSL2311093002.txt index 83e03c85ac9..db600abc661 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093002.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093002.txt @@ -15,6 +15,7 @@ CH$SMILES: OC(=O)c1c2ccccc2nc3ccccc13 CH$IUPAC: InChI=1S/C14H9NO2/c16-14(17)13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H,(H,16,17) CH$LINK: CAS 5336-90-3 CH$LINK: INCHIKEY IYRYQBAAHMBIFT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001908; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Benzoquinolines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093003.txt b/BAFG/MSBNK-BAFG-CSL2311093003.txt index c2cb09d063a..28200ab0847 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093003.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093003.txt @@ -15,6 +15,7 @@ CH$SMILES: OC(=O)c1c2ccccc2nc3ccccc13 CH$IUPAC: InChI=1S/C14H9NO2/c16-14(17)13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H,(H,16,17) CH$LINK: CAS 5336-90-3 CH$LINK: INCHIKEY IYRYQBAAHMBIFT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001908; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Benzoquinolines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093004.txt b/BAFG/MSBNK-BAFG-CSL2311093004.txt index 79b562a78e7..b1dfa73e33c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093004.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093004.txt @@ -15,6 +15,7 @@ CH$SMILES: OC(=O)c1c2ccccc2nc3ccccc13 CH$IUPAC: InChI=1S/C14H9NO2/c16-14(17)13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H,(H,16,17) CH$LINK: CAS 5336-90-3 CH$LINK: INCHIKEY IYRYQBAAHMBIFT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001908; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Benzoquinolines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093005.txt b/BAFG/MSBNK-BAFG-CSL2311093005.txt index 9249d2ed8da..8b67a237dd8 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093005.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093005.txt @@ -15,6 +15,7 @@ CH$SMILES: OC(=O)c1c2ccccc2nc3ccccc13 CH$IUPAC: InChI=1S/C14H9NO2/c16-14(17)13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H,(H,16,17) CH$LINK: CAS 5336-90-3 CH$LINK: INCHIKEY IYRYQBAAHMBIFT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001908; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Benzoquinolines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093006.txt b/BAFG/MSBNK-BAFG-CSL2311093006.txt index 2799eefe24f..23ae391a6cd 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093006.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093006.txt @@ -15,6 +15,7 @@ CH$SMILES: OC(=O)c1c2ccccc2nc3ccccc13 CH$IUPAC: InChI=1S/C14H9NO2/c16-14(17)13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H,(H,16,17) CH$LINK: CAS 5336-90-3 CH$LINK: INCHIKEY IYRYQBAAHMBIFT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001908; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Benzoquinolines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093007.txt b/BAFG/MSBNK-BAFG-CSL2311093007.txt index a7132c2c7a3..15fd633acea 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093007.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093007.txt @@ -15,6 +15,7 @@ CH$SMILES: OC(=O)c1c2ccccc2nc3ccccc13 CH$IUPAC: InChI=1S/C14H9NO2/c16-14(17)13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H,(H,16,17) CH$LINK: CAS 5336-90-3 CH$LINK: INCHIKEY IYRYQBAAHMBIFT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001908; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Benzoquinolines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093008.txt b/BAFG/MSBNK-BAFG-CSL2311093008.txt index f3d2900a1ba..318fd49d603 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093008.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093008.txt @@ -15,6 +15,7 @@ CH$SMILES: OC(=O)c1c2ccccc2nc3ccccc13 CH$IUPAC: InChI=1S/C14H9NO2/c16-14(17)13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H,(H,16,17) CH$LINK: CAS 5336-90-3 CH$LINK: INCHIKEY IYRYQBAAHMBIFT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001908; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Benzoquinolines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093009.txt b/BAFG/MSBNK-BAFG-CSL2311093009.txt index 43c2984c9bc..a7a2a63a887 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093009.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093009.txt @@ -15,6 +15,7 @@ CH$SMILES: OC(=O)c1c2ccccc2nc3ccccc13 CH$IUPAC: InChI=1S/C14H9NO2/c16-14(17)13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H,(H,16,17) CH$LINK: CAS 5336-90-3 CH$LINK: INCHIKEY IYRYQBAAHMBIFT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001908; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Benzoquinolines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109301.txt b/BAFG/MSBNK-BAFG-CSL231109301.txt index 85a52a31dad..d25782f06eb 100644 --- a/BAFG/MSBNK-BAFG-CSL231109301.txt +++ b/BAFG/MSBNK-BAFG-CSL231109301.txt @@ -15,6 +15,7 @@ CH$SMILES: OCC[P+](c1ccccc1)(c2ccccc2)c3ccccc3 CH$IUPAC: InChI=1S/C20H20OP/c21-16-17-22(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-15,21H,16-17H2/q+1 CH$LINK: CAS 23250-03-5 CH$LINK: INCHIKEY VQNQTIUCMJTZGX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093010.txt b/BAFG/MSBNK-BAFG-CSL2311093010.txt index b7563654e4e..f3a10f54a36 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093010.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093010.txt @@ -15,6 +15,7 @@ CH$SMILES: OC(=O)c1c2ccccc2nc3ccccc13 CH$IUPAC: InChI=1S/C14H9NO2/c16-14(17)13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H,(H,16,17) CH$LINK: CAS 5336-90-3 CH$LINK: INCHIKEY IYRYQBAAHMBIFT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001908; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Benzoquinolines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093011.txt b/BAFG/MSBNK-BAFG-CSL2311093011.txt index 0b8a498c022..84a2a4374ff 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093011.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093011.txt @@ -15,6 +15,7 @@ CH$SMILES: OC(=O)c1c2ccccc2nc3ccccc13 CH$IUPAC: InChI=1S/C14H9NO2/c16-14(17)13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H,(H,16,17) CH$LINK: CAS 5336-90-3 CH$LINK: INCHIKEY IYRYQBAAHMBIFT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001908; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Benzoquinolines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093012.txt b/BAFG/MSBNK-BAFG-CSL2311093012.txt index 8a8f63e9069..ca85351e8bd 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093012.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093012.txt @@ -15,6 +15,7 @@ CH$SMILES: OC(=O)c1c2ccccc2nc3ccccc13 CH$IUPAC: InChI=1S/C14H9NO2/c16-14(17)13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H,(H,16,17) CH$LINK: CAS 5336-90-3 CH$LINK: INCHIKEY IYRYQBAAHMBIFT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001908; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Benzoquinolines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093013.txt b/BAFG/MSBNK-BAFG-CSL2311093013.txt index 7f67d550e89..de9f1d869cf 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093013.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093013.txt @@ -15,6 +15,7 @@ CH$SMILES: OC(=O)c1c2ccccc2nc3ccccc13 CH$IUPAC: InChI=1S/C14H9NO2/c16-14(17)13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H,(H,16,17) CH$LINK: CAS 5336-90-3 CH$LINK: INCHIKEY IYRYQBAAHMBIFT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001908; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Benzoquinolines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093014.txt b/BAFG/MSBNK-BAFG-CSL2311093014.txt index f929cab5b87..94b5ecfd98f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093014.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093014.txt @@ -15,6 +15,7 @@ CH$SMILES: OC(=O)c1c2ccccc2nc3ccccc13 CH$IUPAC: InChI=1S/C14H9NO2/c16-14(17)13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H,(H,16,17) CH$LINK: CAS 5336-90-3 CH$LINK: INCHIKEY IYRYQBAAHMBIFT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001908; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Benzoquinolines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093015.txt b/BAFG/MSBNK-BAFG-CSL2311093015.txt index 359a6109c04..d9961869f42 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093015.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093015.txt @@ -15,6 +15,7 @@ CH$SMILES: OC(=O)c1c2ccccc2nc3ccccc13 CH$IUPAC: InChI=1S/C14H9NO2/c16-14(17)13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H,(H,16,17) CH$LINK: CAS 5336-90-3 CH$LINK: INCHIKEY IYRYQBAAHMBIFT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001908; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Benzoquinolines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093016.txt b/BAFG/MSBNK-BAFG-CSL2311093016.txt index 36377c2c229..034227933aa 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093016.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093016.txt @@ -15,6 +15,7 @@ CH$SMILES: OC(=O)c1c2ccccc2nc3ccccc13 CH$IUPAC: InChI=1S/C14H9NO2/c16-14(17)13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H,(H,16,17) CH$LINK: CAS 5336-90-3 CH$LINK: INCHIKEY IYRYQBAAHMBIFT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001908; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Benzoquinolines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093017.txt b/BAFG/MSBNK-BAFG-CSL2311093017.txt index ee9f3c192f8..6a04b0c32dd 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093017.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093017.txt @@ -15,6 +15,7 @@ CH$SMILES: OC(=O)c1c2ccccc2nc3ccccc13 CH$IUPAC: InChI=1S/C14H9NO2/c16-14(17)13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H,(H,16,17) CH$LINK: CAS 5336-90-3 CH$LINK: INCHIKEY IYRYQBAAHMBIFT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001908; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Benzoquinolines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093018.txt b/BAFG/MSBNK-BAFG-CSL2311093018.txt index 968c0d7d956..6831e8335ef 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093018.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093018.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC1(C(=O)NCNC1=O)c2ccccc2 CH$IUPAC: InChI=1S/C12H14N2O2/c1-2-12(9-6-4-3-5-7-9)10(15)13-8-14-11(12)16/h3-7H,2,8H2,1H3,(H,13,15)(H,14,16) CH$LINK: CAS 125-33-7 CH$LINK: INCHIKEY DQMZLTXERSFNPB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000075; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrimidines and pyrimidine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093019.txt b/BAFG/MSBNK-BAFG-CSL2311093019.txt index 27c0c87ab22..f1d60891d0b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093019.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093019.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC1(C(=O)NCNC1=O)c2ccccc2 CH$IUPAC: InChI=1S/C12H14N2O2/c1-2-12(9-6-4-3-5-7-9)10(15)13-8-14-11(12)16/h3-7H,2,8H2,1H3,(H,13,15)(H,14,16) CH$LINK: CAS 125-33-7 CH$LINK: INCHIKEY DQMZLTXERSFNPB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000075; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrimidines and pyrimidine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109302.txt b/BAFG/MSBNK-BAFG-CSL231109302.txt index b4cd93574ce..0c2c57449a5 100644 --- a/BAFG/MSBNK-BAFG-CSL231109302.txt +++ b/BAFG/MSBNK-BAFG-CSL231109302.txt @@ -15,6 +15,7 @@ CH$SMILES: OCC[P+](c1ccccc1)(c2ccccc2)c3ccccc3 CH$IUPAC: InChI=1S/C20H20OP/c21-16-17-22(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-15,21H,16-17H2/q+1 CH$LINK: CAS 23250-03-5 CH$LINK: INCHIKEY VQNQTIUCMJTZGX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093020.txt b/BAFG/MSBNK-BAFG-CSL2311093020.txt index 3b9b429f6ec..c5946707c04 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093020.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093020.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC1(C(=O)NCNC1=O)c2ccccc2 CH$IUPAC: InChI=1S/C12H14N2O2/c1-2-12(9-6-4-3-5-7-9)10(15)13-8-14-11(12)16/h3-7H,2,8H2,1H3,(H,13,15)(H,14,16) CH$LINK: CAS 125-33-7 CH$LINK: INCHIKEY DQMZLTXERSFNPB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000075; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrimidines and pyrimidine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093021.txt b/BAFG/MSBNK-BAFG-CSL2311093021.txt index 082527e51e7..f8c72615313 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093021.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093021.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC1(C(=O)NCNC1=O)c2ccccc2 CH$IUPAC: InChI=1S/C12H14N2O2/c1-2-12(9-6-4-3-5-7-9)10(15)13-8-14-11(12)16/h3-7H,2,8H2,1H3,(H,13,15)(H,14,16) CH$LINK: CAS 125-33-7 CH$LINK: INCHIKEY DQMZLTXERSFNPB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000075; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrimidines and pyrimidine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093022.txt b/BAFG/MSBNK-BAFG-CSL2311093022.txt index 9b76497964c..e4215dd0b28 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093022.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093022.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC1(C(=O)NCNC1=O)c2ccccc2 CH$IUPAC: InChI=1S/C12H14N2O2/c1-2-12(9-6-4-3-5-7-9)10(15)13-8-14-11(12)16/h3-7H,2,8H2,1H3,(H,13,15)(H,14,16) CH$LINK: CAS 125-33-7 CH$LINK: INCHIKEY DQMZLTXERSFNPB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000075; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrimidines and pyrimidine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093023.txt b/BAFG/MSBNK-BAFG-CSL2311093023.txt index 77ca8e53e0b..5f3a31548b5 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093023.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093023.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC1(C(=O)NCNC1=O)c2ccccc2 CH$IUPAC: InChI=1S/C12H14N2O2/c1-2-12(9-6-4-3-5-7-9)10(15)13-8-14-11(12)16/h3-7H,2,8H2,1H3,(H,13,15)(H,14,16) CH$LINK: CAS 125-33-7 CH$LINK: INCHIKEY DQMZLTXERSFNPB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000075; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrimidines and pyrimidine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093024.txt b/BAFG/MSBNK-BAFG-CSL2311093024.txt index a786a058c45..f8db5088fb2 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093024.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093024.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC1(C(=O)NCNC1=O)c2ccccc2 CH$IUPAC: InChI=1S/C12H14N2O2/c1-2-12(9-6-4-3-5-7-9)10(15)13-8-14-11(12)16/h3-7H,2,8H2,1H3,(H,13,15)(H,14,16) CH$LINK: CAS 125-33-7 CH$LINK: INCHIKEY DQMZLTXERSFNPB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000075; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrimidines and pyrimidine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093025.txt b/BAFG/MSBNK-BAFG-CSL2311093025.txt index e1505a0493c..a1cbfa7005b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093025.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093025.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC1(C(=O)NCNC1=O)c2ccccc2 CH$IUPAC: InChI=1S/C12H14N2O2/c1-2-12(9-6-4-3-5-7-9)10(15)13-8-14-11(12)16/h3-7H,2,8H2,1H3,(H,13,15)(H,14,16) CH$LINK: CAS 125-33-7 CH$LINK: INCHIKEY DQMZLTXERSFNPB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000075; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrimidines and pyrimidine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093026.txt b/BAFG/MSBNK-BAFG-CSL2311093026.txt index f463ff85b87..c1bfb41aa84 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093026.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093026.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC1(C(=O)NCNC1=O)c2ccccc2 CH$IUPAC: InChI=1S/C12H14N2O2/c1-2-12(9-6-4-3-5-7-9)10(15)13-8-14-11(12)16/h3-7H,2,8H2,1H3,(H,13,15)(H,14,16) CH$LINK: CAS 125-33-7 CH$LINK: INCHIKEY DQMZLTXERSFNPB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000075; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrimidines and pyrimidine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093027.txt b/BAFG/MSBNK-BAFG-CSL2311093027.txt index 08e9a32edd0..4fbda7b38e4 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093027.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093027.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC1(C(=O)NCNC1=O)c2ccccc2 CH$IUPAC: InChI=1S/C12H14N2O2/c1-2-12(9-6-4-3-5-7-9)10(15)13-8-14-11(12)16/h3-7H,2,8H2,1H3,(H,13,15)(H,14,16) CH$LINK: CAS 125-33-7 CH$LINK: INCHIKEY DQMZLTXERSFNPB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000075; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrimidines and pyrimidine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093028.txt b/BAFG/MSBNK-BAFG-CSL2311093028.txt index d543c962edf..9711088bbf5 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093028.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093028.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC1(C(=O)NCNC1=O)c2ccccc2 CH$IUPAC: InChI=1S/C12H14N2O2/c1-2-12(9-6-4-3-5-7-9)10(15)13-8-14-11(12)16/h3-7H,2,8H2,1H3,(H,13,15)(H,14,16) CH$LINK: CAS 125-33-7 CH$LINK: INCHIKEY DQMZLTXERSFNPB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000075; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrimidines and pyrimidine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093029.txt b/BAFG/MSBNK-BAFG-CSL2311093029.txt index b006b3528fb..5c6a4c39492 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093029.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093029.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC1(C(=O)NCNC1=O)c2ccccc2 CH$IUPAC: InChI=1S/C12H14N2O2/c1-2-12(9-6-4-3-5-7-9)10(15)13-8-14-11(12)16/h3-7H,2,8H2,1H3,(H,13,15)(H,14,16) CH$LINK: CAS 125-33-7 CH$LINK: INCHIKEY DQMZLTXERSFNPB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000075; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrimidines and pyrimidine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109303.txt b/BAFG/MSBNK-BAFG-CSL231109303.txt index ca87a7c8895..15fe94f16b8 100644 --- a/BAFG/MSBNK-BAFG-CSL231109303.txt +++ b/BAFG/MSBNK-BAFG-CSL231109303.txt @@ -15,6 +15,7 @@ CH$SMILES: OCC[P+](c1ccccc1)(c2ccccc2)c3ccccc3 CH$IUPAC: InChI=1S/C20H20OP/c21-16-17-22(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-15,21H,16-17H2/q+1 CH$LINK: CAS 23250-03-5 CH$LINK: INCHIKEY VQNQTIUCMJTZGX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093030.txt b/BAFG/MSBNK-BAFG-CSL2311093030.txt index 97c3aa6a6da..1c168ffcc5c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093030.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093030.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC1(C(=O)NCNC1=O)c2ccccc2 CH$IUPAC: InChI=1S/C12H14N2O2/c1-2-12(9-6-4-3-5-7-9)10(15)13-8-14-11(12)16/h3-7H,2,8H2,1H3,(H,13,15)(H,14,16) CH$LINK: CAS 125-33-7 CH$LINK: INCHIKEY DQMZLTXERSFNPB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000075; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrimidines and pyrimidine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093031.txt b/BAFG/MSBNK-BAFG-CSL2311093031.txt index 737feacdbc7..5d707d98ae6 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093031.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093031.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC1(C(=O)NCNC1=O)c2ccccc2 CH$IUPAC: InChI=1S/C12H14N2O2/c1-2-12(9-6-4-3-5-7-9)10(15)13-8-14-11(12)16/h3-7H,2,8H2,1H3,(H,13,15)(H,14,16) CH$LINK: CAS 125-33-7 CH$LINK: INCHIKEY DQMZLTXERSFNPB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000075; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrimidines and pyrimidine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093032.txt b/BAFG/MSBNK-BAFG-CSL2311093032.txt index 16d52ebd9d0..9a9c26c7580 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093032.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093032.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC1(C(=O)NCNC1=O)c2ccccc2 CH$IUPAC: InChI=1S/C12H14N2O2/c1-2-12(9-6-4-3-5-7-9)10(15)13-8-14-11(12)16/h3-7H,2,8H2,1H3,(H,13,15)(H,14,16) CH$LINK: CAS 125-33-7 CH$LINK: INCHIKEY DQMZLTXERSFNPB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000075; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrimidines and pyrimidine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093033.txt b/BAFG/MSBNK-BAFG-CSL2311093033.txt index 33d3014ba1f..37bac436eaa 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093033.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093033.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC1(C(=O)NCNC1=O)c2ccccc2 CH$IUPAC: InChI=1S/C12H14N2O2/c1-2-12(9-6-4-3-5-7-9)10(15)13-8-14-11(12)16/h3-7H,2,8H2,1H3,(H,13,15)(H,14,16) CH$LINK: CAS 125-33-7 CH$LINK: INCHIKEY DQMZLTXERSFNPB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000075; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrimidines and pyrimidine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093034.txt b/BAFG/MSBNK-BAFG-CSL2311093034.txt index 762e36351a8..30ee69d1ff8 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093034.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093034.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NC(=O)N[S](=O)(=O)c1cnccc1Nc2cccc(C)c2 CH$IUPAC: InChI=1S/C16H20N4O3S/c1-11(2)18-16(21)20-24(22,23)15-10-17-8-7-14(15)19-13-6-4-5-12(3)9-13/h4-11H,1-3H3,(H,17,19)(H2,18,20,21) CH$LINK: CAS 56211-40-6 CH$LINK: INCHIKEY NGBFQHCMQULJNZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001861; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridinesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093035.txt b/BAFG/MSBNK-BAFG-CSL2311093035.txt index e42a3d49112..f68b8a2af12 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093035.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093035.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NC(=O)N[S](=O)(=O)c1cnccc1Nc2cccc(C)c2 CH$IUPAC: InChI=1S/C16H20N4O3S/c1-11(2)18-16(21)20-24(22,23)15-10-17-8-7-14(15)19-13-6-4-5-12(3)9-13/h4-11H,1-3H3,(H,17,19)(H2,18,20,21) CH$LINK: CAS 56211-40-6 CH$LINK: INCHIKEY NGBFQHCMQULJNZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001861; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridinesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093036.txt b/BAFG/MSBNK-BAFG-CSL2311093036.txt index 715b9eef5ad..fad99604826 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093036.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093036.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NC(=O)N[S](=O)(=O)c1cnccc1Nc2cccc(C)c2 CH$IUPAC: InChI=1S/C16H20N4O3S/c1-11(2)18-16(21)20-24(22,23)15-10-17-8-7-14(15)19-13-6-4-5-12(3)9-13/h4-11H,1-3H3,(H,17,19)(H2,18,20,21) CH$LINK: CAS 56211-40-6 CH$LINK: INCHIKEY NGBFQHCMQULJNZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001861; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridinesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093037.txt b/BAFG/MSBNK-BAFG-CSL2311093037.txt index d3ccd5127a5..9ee16a9e793 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093037.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093037.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NC(=O)N[S](=O)(=O)c1cnccc1Nc2cccc(C)c2 CH$IUPAC: InChI=1S/C16H20N4O3S/c1-11(2)18-16(21)20-24(22,23)15-10-17-8-7-14(15)19-13-6-4-5-12(3)9-13/h4-11H,1-3H3,(H,17,19)(H2,18,20,21) CH$LINK: CAS 56211-40-6 CH$LINK: INCHIKEY NGBFQHCMQULJNZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001861; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridinesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093038.txt b/BAFG/MSBNK-BAFG-CSL2311093038.txt index 244b55bf54c..485292c6b1b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093038.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093038.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NC(=O)N[S](=O)(=O)c1cnccc1Nc2cccc(C)c2 CH$IUPAC: InChI=1S/C16H20N4O3S/c1-11(2)18-16(21)20-24(22,23)15-10-17-8-7-14(15)19-13-6-4-5-12(3)9-13/h4-11H,1-3H3,(H,17,19)(H2,18,20,21) CH$LINK: CAS 56211-40-6 CH$LINK: INCHIKEY NGBFQHCMQULJNZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001861; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridinesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093039.txt b/BAFG/MSBNK-BAFG-CSL2311093039.txt index d625ec99056..22ea65a80e0 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093039.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093039.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NC(=O)N[S](=O)(=O)c1cnccc1Nc2cccc(C)c2 CH$IUPAC: InChI=1S/C16H20N4O3S/c1-11(2)18-16(21)20-24(22,23)15-10-17-8-7-14(15)19-13-6-4-5-12(3)9-13/h4-11H,1-3H3,(H,17,19)(H2,18,20,21) CH$LINK: CAS 56211-40-6 CH$LINK: INCHIKEY NGBFQHCMQULJNZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001861; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridinesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109304.txt b/BAFG/MSBNK-BAFG-CSL231109304.txt index fb1d2f2aa46..c9783e57326 100644 --- a/BAFG/MSBNK-BAFG-CSL231109304.txt +++ b/BAFG/MSBNK-BAFG-CSL231109304.txt @@ -15,6 +15,7 @@ CH$SMILES: OCC[P+](c1ccccc1)(c2ccccc2)c3ccccc3 CH$IUPAC: InChI=1S/C20H20OP/c21-16-17-22(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-15,21H,16-17H2/q+1 CH$LINK: CAS 23250-03-5 CH$LINK: INCHIKEY VQNQTIUCMJTZGX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093040.txt b/BAFG/MSBNK-BAFG-CSL2311093040.txt index e1d1c9e9a52..9a07662e951 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093040.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093040.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NC(=O)N[S](=O)(=O)c1cnccc1Nc2cccc(C)c2 CH$IUPAC: InChI=1S/C16H20N4O3S/c1-11(2)18-16(21)20-24(22,23)15-10-17-8-7-14(15)19-13-6-4-5-12(3)9-13/h4-11H,1-3H3,(H,17,19)(H2,18,20,21) CH$LINK: CAS 56211-40-6 CH$LINK: INCHIKEY NGBFQHCMQULJNZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001861; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridinesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093041.txt b/BAFG/MSBNK-BAFG-CSL2311093041.txt index f8b1b0a91e5..96cf900c6db 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093041.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093041.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NC(=O)N[S](=O)(=O)c1cnccc1Nc2cccc(C)c2 CH$IUPAC: InChI=1S/C16H20N4O3S/c1-11(2)18-16(21)20-24(22,23)15-10-17-8-7-14(15)19-13-6-4-5-12(3)9-13/h4-11H,1-3H3,(H,17,19)(H2,18,20,21) CH$LINK: CAS 56211-40-6 CH$LINK: INCHIKEY NGBFQHCMQULJNZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001861; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridinesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093042.txt b/BAFG/MSBNK-BAFG-CSL2311093042.txt index 9368e68529f..ab51a3e7f1b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093042.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093042.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NC(=O)N[S](=O)(=O)c1cnccc1Nc2cccc(C)c2 CH$IUPAC: InChI=1S/C16H20N4O3S/c1-11(2)18-16(21)20-24(22,23)15-10-17-8-7-14(15)19-13-6-4-5-12(3)9-13/h4-11H,1-3H3,(H,17,19)(H2,18,20,21) CH$LINK: CAS 56211-40-6 CH$LINK: INCHIKEY NGBFQHCMQULJNZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001861; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridinesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093043.txt b/BAFG/MSBNK-BAFG-CSL2311093043.txt index 07eccd3245a..31cc5f80e00 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093043.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093043.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NC(=O)N[S](=O)(=O)c1cnccc1Nc2cccc(C)c2 CH$IUPAC: InChI=1S/C16H20N4O3S/c1-11(2)18-16(21)20-24(22,23)15-10-17-8-7-14(15)19-13-6-4-5-12(3)9-13/h4-11H,1-3H3,(H,17,19)(H2,18,20,21) CH$LINK: CAS 56211-40-6 CH$LINK: INCHIKEY NGBFQHCMQULJNZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001861; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridinesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093044.txt b/BAFG/MSBNK-BAFG-CSL2311093044.txt index 90d0f898aa1..9aa9b5c969f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093044.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093044.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NC(=O)N[S](=O)(=O)c1cnccc1Nc2cccc(C)c2 CH$IUPAC: InChI=1S/C16H20N4O3S/c1-11(2)18-16(21)20-24(22,23)15-10-17-8-7-14(15)19-13-6-4-5-12(3)9-13/h4-11H,1-3H3,(H,17,19)(H2,18,20,21) CH$LINK: CAS 56211-40-6 CH$LINK: INCHIKEY NGBFQHCMQULJNZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001861; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridinesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093045.txt b/BAFG/MSBNK-BAFG-CSL2311093045.txt index f1a04a18513..4c5c40b47b0 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093045.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093045.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NC(=O)N[S](=O)(=O)c1cnccc1Nc2cccc(C)c2 CH$IUPAC: InChI=1S/C16H20N4O3S/c1-11(2)18-16(21)20-24(22,23)15-10-17-8-7-14(15)19-13-6-4-5-12(3)9-13/h4-11H,1-3H3,(H,17,19)(H2,18,20,21) CH$LINK: CAS 56211-40-6 CH$LINK: INCHIKEY NGBFQHCMQULJNZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001861; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridinesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093046.txt b/BAFG/MSBNK-BAFG-CSL2311093046.txt index 2a00b07b32f..b30402cb595 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093046.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093046.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NC(=O)N[S](=O)(=O)c1cnccc1Nc2cccc(C)c2 CH$IUPAC: InChI=1S/C16H20N4O3S/c1-11(2)18-16(21)20-24(22,23)15-10-17-8-7-14(15)19-13-6-4-5-12(3)9-13/h4-11H,1-3H3,(H,17,19)(H2,18,20,21) CH$LINK: CAS 56211-40-6 CH$LINK: INCHIKEY NGBFQHCMQULJNZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001861; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridinesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093047.txt b/BAFG/MSBNK-BAFG-CSL2311093047.txt index c2ec8787a74..630ca6eb6d3 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093047.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093047.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NC(=O)N[S](=O)(=O)c1cnccc1Nc2cccc(C)c2 CH$IUPAC: InChI=1S/C16H20N4O3S/c1-11(2)18-16(21)20-24(22,23)15-10-17-8-7-14(15)19-13-6-4-5-12(3)9-13/h4-11H,1-3H3,(H,17,19)(H2,18,20,21) CH$LINK: CAS 56211-40-6 CH$LINK: INCHIKEY NGBFQHCMQULJNZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001861; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridinesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093048.txt b/BAFG/MSBNK-BAFG-CSL2311093048.txt index 78b024efb08..a6228cb370a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093048.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093048.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NC(=O)N[S](=O)(=O)c1cnccc1Nc2cccc(C)c2 CH$IUPAC: InChI=1S/C16H20N4O3S/c1-11(2)18-16(21)20-24(22,23)15-10-17-8-7-14(15)19-13-6-4-5-12(3)9-13/h4-11H,1-3H3,(H,17,19)(H2,18,20,21) CH$LINK: CAS 56211-40-6 CH$LINK: INCHIKEY NGBFQHCMQULJNZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001861; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridinesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093049.txt b/BAFG/MSBNK-BAFG-CSL2311093049.txt index 74cff182f59..c09b3c4e14d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093049.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093049.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NC(=O)N[S](=O)(=O)c1cnccc1Nc2cccc(C)c2 CH$IUPAC: InChI=1S/C16H20N4O3S/c1-11(2)18-16(21)20-24(22,23)15-10-17-8-7-14(15)19-13-6-4-5-12(3)9-13/h4-11H,1-3H3,(H,17,19)(H2,18,20,21) CH$LINK: CAS 56211-40-6 CH$LINK: INCHIKEY NGBFQHCMQULJNZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001861; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridinesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109305.txt b/BAFG/MSBNK-BAFG-CSL231109305.txt index 3bacb30b8d0..3266e6034f9 100644 --- a/BAFG/MSBNK-BAFG-CSL231109305.txt +++ b/BAFG/MSBNK-BAFG-CSL231109305.txt @@ -15,6 +15,7 @@ CH$SMILES: OCC[P+](c1ccccc1)(c2ccccc2)c3ccccc3 CH$IUPAC: InChI=1S/C20H20OP/c21-16-17-22(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-15,21H,16-17H2/q+1 CH$LINK: CAS 23250-03-5 CH$LINK: INCHIKEY VQNQTIUCMJTZGX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093050.txt b/BAFG/MSBNK-BAFG-CSL2311093050.txt index 6ba412183ae..67fbfee731b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093050.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093050.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=NC(=O)C(=NN1)c2ccccc2 CH$IUPAC: InChI=1S/C10H9N3O/c1-7-11-10(14)9(13-12-7)8-5-3-2-4-6-8/h2-6H,1H3,(H,11,12,14) CH$LINK: CAS 36993-94-9 CH$LINK: INCHIKEY OUSYWCQYMPDAEO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004107; Organic compounds; Organoheterocyclic compounds; Triazines; 1,2,4-triazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093051.txt b/BAFG/MSBNK-BAFG-CSL2311093051.txt index a4eb1003eb0..a10ea95ddea 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093051.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093051.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=NC(=O)C(=NN1)c2ccccc2 CH$IUPAC: InChI=1S/C10H9N3O/c1-7-11-10(14)9(13-12-7)8-5-3-2-4-6-8/h2-6H,1H3,(H,11,12,14) CH$LINK: CAS 36993-94-9 CH$LINK: INCHIKEY OUSYWCQYMPDAEO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004107; Organic compounds; Organoheterocyclic compounds; Triazines; 1,2,4-triazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093052.txt b/BAFG/MSBNK-BAFG-CSL2311093052.txt index 82f840d991e..c24b4a9323c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093052.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093052.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=NC(=O)C(=NN1)c2ccccc2 CH$IUPAC: InChI=1S/C10H9N3O/c1-7-11-10(14)9(13-12-7)8-5-3-2-4-6-8/h2-6H,1H3,(H,11,12,14) CH$LINK: CAS 36993-94-9 CH$LINK: INCHIKEY OUSYWCQYMPDAEO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004107; Organic compounds; Organoheterocyclic compounds; Triazines; 1,2,4-triazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093053.txt b/BAFG/MSBNK-BAFG-CSL2311093053.txt index a2259b0934a..82c88e3f51b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093053.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093053.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=NC(=O)C(=NN1)c2ccccc2 CH$IUPAC: InChI=1S/C10H9N3O/c1-7-11-10(14)9(13-12-7)8-5-3-2-4-6-8/h2-6H,1H3,(H,11,12,14) CH$LINK: CAS 36993-94-9 CH$LINK: INCHIKEY OUSYWCQYMPDAEO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004107; Organic compounds; Organoheterocyclic compounds; Triazines; 1,2,4-triazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093054.txt b/BAFG/MSBNK-BAFG-CSL2311093054.txt index 322dc04b201..41ddeb612ed 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093054.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093054.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=NC(=O)C(=NN1)c2ccccc2 CH$IUPAC: InChI=1S/C10H9N3O/c1-7-11-10(14)9(13-12-7)8-5-3-2-4-6-8/h2-6H,1H3,(H,11,12,14) CH$LINK: CAS 36993-94-9 CH$LINK: INCHIKEY OUSYWCQYMPDAEO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004107; Organic compounds; Organoheterocyclic compounds; Triazines; 1,2,4-triazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093055.txt b/BAFG/MSBNK-BAFG-CSL2311093055.txt index 577eb2d3160..4c0204e64fa 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093055.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093055.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=NC(=O)C(=NN1)c2ccccc2 CH$IUPAC: InChI=1S/C10H9N3O/c1-7-11-10(14)9(13-12-7)8-5-3-2-4-6-8/h2-6H,1H3,(H,11,12,14) CH$LINK: CAS 36993-94-9 CH$LINK: INCHIKEY OUSYWCQYMPDAEO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004107; Organic compounds; Organoheterocyclic compounds; Triazines; 1,2,4-triazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093056.txt b/BAFG/MSBNK-BAFG-CSL2311093056.txt index 5df61df66b9..258d27cf0c1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093056.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093056.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=NC(=O)C(=NN1)c2ccccc2 CH$IUPAC: InChI=1S/C10H9N3O/c1-7-11-10(14)9(13-12-7)8-5-3-2-4-6-8/h2-6H,1H3,(H,11,12,14) CH$LINK: CAS 36993-94-9 CH$LINK: INCHIKEY OUSYWCQYMPDAEO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004107; Organic compounds; Organoheterocyclic compounds; Triazines; 1,2,4-triazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093057.txt b/BAFG/MSBNK-BAFG-CSL2311093057.txt index 3023fd70bae..e7a95d27d5c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093057.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093057.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=NC(=O)C(=NN1)c2ccccc2 CH$IUPAC: InChI=1S/C10H9N3O/c1-7-11-10(14)9(13-12-7)8-5-3-2-4-6-8/h2-6H,1H3,(H,11,12,14) CH$LINK: CAS 36993-94-9 CH$LINK: INCHIKEY OUSYWCQYMPDAEO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004107; Organic compounds; Organoheterocyclic compounds; Triazines; 1,2,4-triazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093058.txt b/BAFG/MSBNK-BAFG-CSL2311093058.txt index 7de0190c2d1..59f039561e5 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093058.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093058.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=NC(=O)C(=NN1)c2ccccc2 CH$IUPAC: InChI=1S/C10H9N3O/c1-7-11-10(14)9(13-12-7)8-5-3-2-4-6-8/h2-6H,1H3,(H,11,12,14) CH$LINK: CAS 36993-94-9 CH$LINK: INCHIKEY OUSYWCQYMPDAEO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004107; Organic compounds; Organoheterocyclic compounds; Triazines; 1,2,4-triazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093059.txt b/BAFG/MSBNK-BAFG-CSL2311093059.txt index d450fc1272d..1d8e07c90a5 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093059.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093059.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=NC(=O)C(=NN1)c2ccccc2 CH$IUPAC: InChI=1S/C10H9N3O/c1-7-11-10(14)9(13-12-7)8-5-3-2-4-6-8/h2-6H,1H3,(H,11,12,14) CH$LINK: CAS 36993-94-9 CH$LINK: INCHIKEY OUSYWCQYMPDAEO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004107; Organic compounds; Organoheterocyclic compounds; Triazines; 1,2,4-triazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109306.txt b/BAFG/MSBNK-BAFG-CSL231109306.txt index d5863082685..174d63ae03d 100644 --- a/BAFG/MSBNK-BAFG-CSL231109306.txt +++ b/BAFG/MSBNK-BAFG-CSL231109306.txt @@ -15,6 +15,7 @@ CH$SMILES: OCC[P+](c1ccccc1)(c2ccccc2)c3ccccc3 CH$IUPAC: InChI=1S/C20H20OP/c21-16-17-22(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-15,21H,16-17H2/q+1 CH$LINK: CAS 23250-03-5 CH$LINK: INCHIKEY VQNQTIUCMJTZGX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093060.txt b/BAFG/MSBNK-BAFG-CSL2311093060.txt index 6f94fec3e04..f3c41c62012 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093060.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093060.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=NC(=O)C(=NN1)c2ccccc2 CH$IUPAC: InChI=1S/C10H9N3O/c1-7-11-10(14)9(13-12-7)8-5-3-2-4-6-8/h2-6H,1H3,(H,11,12,14) CH$LINK: CAS 36993-94-9 CH$LINK: INCHIKEY OUSYWCQYMPDAEO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004107; Organic compounds; Organoheterocyclic compounds; Triazines; 1,2,4-triazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093061.txt b/BAFG/MSBNK-BAFG-CSL2311093061.txt index 114bfd00b0e..fd095438370 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093061.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093061.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=NC(=O)C(=NN1)c2ccccc2 CH$IUPAC: InChI=1S/C10H9N3O/c1-7-11-10(14)9(13-12-7)8-5-3-2-4-6-8/h2-6H,1H3,(H,11,12,14) CH$LINK: CAS 36993-94-9 CH$LINK: INCHIKEY OUSYWCQYMPDAEO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004107; Organic compounds; Organoheterocyclic compounds; Triazines; 1,2,4-triazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093062.txt b/BAFG/MSBNK-BAFG-CSL2311093062.txt index d749ee9ed73..b27e4808521 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093062.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093062.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=NC(=O)C(=NN1)c2ccccc2 CH$IUPAC: InChI=1S/C10H9N3O/c1-7-11-10(14)9(13-12-7)8-5-3-2-4-6-8/h2-6H,1H3,(H,11,12,14) CH$LINK: CAS 36993-94-9 CH$LINK: INCHIKEY OUSYWCQYMPDAEO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004107; Organic compounds; Organoheterocyclic compounds; Triazines; 1,2,4-triazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093063.txt b/BAFG/MSBNK-BAFG-CSL2311093063.txt index d4c86d16b64..c39c180a8aa 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093063.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093063.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=NC(=O)C(=NN1)c2ccccc2 CH$IUPAC: InChI=1S/C10H9N3O/c1-7-11-10(14)9(13-12-7)8-5-3-2-4-6-8/h2-6H,1H3,(H,11,12,14) CH$LINK: CAS 36993-94-9 CH$LINK: INCHIKEY OUSYWCQYMPDAEO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004107; Organic compounds; Organoheterocyclic compounds; Triazines; 1,2,4-triazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093064.txt b/BAFG/MSBNK-BAFG-CSL2311093064.txt index beb9eccfbfe..4f93ec9e227 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093064.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093064.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=NC(=O)C(=NN1)c2ccccc2 CH$IUPAC: InChI=1S/C10H9N3O/c1-7-11-10(14)9(13-12-7)8-5-3-2-4-6-8/h2-6H,1H3,(H,11,12,14) CH$LINK: CAS 36993-94-9 CH$LINK: INCHIKEY OUSYWCQYMPDAEO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004107; Organic compounds; Organoheterocyclic compounds; Triazines; 1,2,4-triazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093065.txt b/BAFG/MSBNK-BAFG-CSL2311093065.txt index b11330e785f..e069a8e640e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093065.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093065.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=NC(=O)C(=NN1)c2ccccc2 CH$IUPAC: InChI=1S/C10H9N3O/c1-7-11-10(14)9(13-12-7)8-5-3-2-4-6-8/h2-6H,1H3,(H,11,12,14) CH$LINK: CAS 36993-94-9 CH$LINK: INCHIKEY OUSYWCQYMPDAEO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004107; Organic compounds; Organoheterocyclic compounds; Triazines; 1,2,4-triazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093066.txt b/BAFG/MSBNK-BAFG-CSL2311093066.txt index 764826a456d..cab8a611cd5 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093066.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093066.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOP(=S)(OCC)Oc1ccc(cc1)[N+](=O)[O-] CH$IUPAC: InChI=1S/C10H14NO5PS/c1-3-14-17(18,15-4-2)16-10-7-5-9(6-8-10)11(12)13/h5-8H,3-4H2,1-2H3 CH$LINK: CAS 56-38-2 CH$LINK: INCHIKEY LCCNCVORNKJIRZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001572; Organic compounds; Organic acids and derivatives; Organic thiophosphoric acids and derivatives; Thiophosphoric acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093067.txt b/BAFG/MSBNK-BAFG-CSL2311093067.txt index 1ea28e9cc9f..9f1376ff25d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093067.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093067.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOP(=S)(OCC)Oc1ccc(cc1)[N+](=O)[O-] CH$IUPAC: InChI=1S/C10H14NO5PS/c1-3-14-17(18,15-4-2)16-10-7-5-9(6-8-10)11(12)13/h5-8H,3-4H2,1-2H3 CH$LINK: CAS 56-38-2 CH$LINK: INCHIKEY LCCNCVORNKJIRZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001572; Organic compounds; Organic acids and derivatives; Organic thiophosphoric acids and derivatives; Thiophosphoric acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093068.txt b/BAFG/MSBNK-BAFG-CSL2311093068.txt index 3ce4711eaaf..88ff60d20b0 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093068.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093068.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOP(=S)(OCC)Oc1ccc(cc1)[N+](=O)[O-] CH$IUPAC: InChI=1S/C10H14NO5PS/c1-3-14-17(18,15-4-2)16-10-7-5-9(6-8-10)11(12)13/h5-8H,3-4H2,1-2H3 CH$LINK: CAS 56-38-2 CH$LINK: INCHIKEY LCCNCVORNKJIRZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001572; Organic compounds; Organic acids and derivatives; Organic thiophosphoric acids and derivatives; Thiophosphoric acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093069.txt b/BAFG/MSBNK-BAFG-CSL2311093069.txt index a52b1b88dec..bea8e96029e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093069.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093069.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOP(=S)(OCC)Oc1ccc(cc1)[N+](=O)[O-] CH$IUPAC: InChI=1S/C10H14NO5PS/c1-3-14-17(18,15-4-2)16-10-7-5-9(6-8-10)11(12)13/h5-8H,3-4H2,1-2H3 CH$LINK: CAS 56-38-2 CH$LINK: INCHIKEY LCCNCVORNKJIRZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001572; Organic compounds; Organic acids and derivatives; Organic thiophosphoric acids and derivatives; Thiophosphoric acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109307.txt b/BAFG/MSBNK-BAFG-CSL231109307.txt index 25319e58cb1..d1cef3c4b46 100644 --- a/BAFG/MSBNK-BAFG-CSL231109307.txt +++ b/BAFG/MSBNK-BAFG-CSL231109307.txt @@ -15,6 +15,7 @@ CH$SMILES: OCC[P+](c1ccccc1)(c2ccccc2)c3ccccc3 CH$IUPAC: InChI=1S/C20H20OP/c21-16-17-22(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-15,21H,16-17H2/q+1 CH$LINK: CAS 23250-03-5 CH$LINK: INCHIKEY VQNQTIUCMJTZGX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093070.txt b/BAFG/MSBNK-BAFG-CSL2311093070.txt index 0fea049a7c9..a97b4a4e141 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093070.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093070.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOP(=S)(OCC)Oc1ccc(cc1)[N+](=O)[O-] CH$IUPAC: InChI=1S/C10H14NO5PS/c1-3-14-17(18,15-4-2)16-10-7-5-9(6-8-10)11(12)13/h5-8H,3-4H2,1-2H3 CH$LINK: CAS 56-38-2 CH$LINK: INCHIKEY LCCNCVORNKJIRZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001572; Organic compounds; Organic acids and derivatives; Organic thiophosphoric acids and derivatives; Thiophosphoric acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093071.txt b/BAFG/MSBNK-BAFG-CSL2311093071.txt index da134591233..9a8efee3908 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093071.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093071.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOP(=S)(OCC)Oc1ccc(cc1)[N+](=O)[O-] CH$IUPAC: InChI=1S/C10H14NO5PS/c1-3-14-17(18,15-4-2)16-10-7-5-9(6-8-10)11(12)13/h5-8H,3-4H2,1-2H3 CH$LINK: CAS 56-38-2 CH$LINK: INCHIKEY LCCNCVORNKJIRZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001572; Organic compounds; Organic acids and derivatives; Organic thiophosphoric acids and derivatives; Thiophosphoric acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093072.txt b/BAFG/MSBNK-BAFG-CSL2311093072.txt index 6f46f321c48..c9e107dc7ee 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093072.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093072.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOP(=S)(OCC)Oc1ccc(cc1)[N+](=O)[O-] CH$IUPAC: InChI=1S/C10H14NO5PS/c1-3-14-17(18,15-4-2)16-10-7-5-9(6-8-10)11(12)13/h5-8H,3-4H2,1-2H3 CH$LINK: CAS 56-38-2 CH$LINK: INCHIKEY LCCNCVORNKJIRZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001572; Organic compounds; Organic acids and derivatives; Organic thiophosphoric acids and derivatives; Thiophosphoric acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093073.txt b/BAFG/MSBNK-BAFG-CSL2311093073.txt index 6c55094165e..94346ea65ce 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093073.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093073.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOP(=S)(OCC)Oc1ccc(cc1)[N+](=O)[O-] CH$IUPAC: InChI=1S/C10H14NO5PS/c1-3-14-17(18,15-4-2)16-10-7-5-9(6-8-10)11(12)13/h5-8H,3-4H2,1-2H3 CH$LINK: CAS 56-38-2 CH$LINK: INCHIKEY LCCNCVORNKJIRZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001572; Organic compounds; Organic acids and derivatives; Organic thiophosphoric acids and derivatives; Thiophosphoric acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093074.txt b/BAFG/MSBNK-BAFG-CSL2311093074.txt index ef064932d85..5bd72efd5e6 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093074.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093074.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOP(=S)(OCC)Oc1ccc(cc1)[N+](=O)[O-] CH$IUPAC: InChI=1S/C10H14NO5PS/c1-3-14-17(18,15-4-2)16-10-7-5-9(6-8-10)11(12)13/h5-8H,3-4H2,1-2H3 CH$LINK: CAS 56-38-2 CH$LINK: INCHIKEY LCCNCVORNKJIRZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001572; Organic compounds; Organic acids and derivatives; Organic thiophosphoric acids and derivatives; Thiophosphoric acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093075.txt b/BAFG/MSBNK-BAFG-CSL2311093075.txt index a9d49b756dc..e9e8816600d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093075.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093075.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOP(=S)(OCC)Oc1ccc(cc1)[N+](=O)[O-] CH$IUPAC: InChI=1S/C10H14NO5PS/c1-3-14-17(18,15-4-2)16-10-7-5-9(6-8-10)11(12)13/h5-8H,3-4H2,1-2H3 CH$LINK: CAS 56-38-2 CH$LINK: INCHIKEY LCCNCVORNKJIRZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001572; Organic compounds; Organic acids and derivatives; Organic thiophosphoric acids and derivatives; Thiophosphoric acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093076.txt b/BAFG/MSBNK-BAFG-CSL2311093076.txt index 52a1f39efee..97dc2e295b6 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093076.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093076.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOP(=S)(OCC)Oc1ccc(cc1)[N+](=O)[O-] CH$IUPAC: InChI=1S/C10H14NO5PS/c1-3-14-17(18,15-4-2)16-10-7-5-9(6-8-10)11(12)13/h5-8H,3-4H2,1-2H3 CH$LINK: CAS 56-38-2 CH$LINK: INCHIKEY LCCNCVORNKJIRZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001572; Organic compounds; Organic acids and derivatives; Organic thiophosphoric acids and derivatives; Thiophosphoric acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093077.txt b/BAFG/MSBNK-BAFG-CSL2311093077.txt index 95b89fc0eb6..5b37eb3899b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093077.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093077.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOP(=S)(OCC)Oc1ccc(cc1)[N+](=O)[O-] CH$IUPAC: InChI=1S/C10H14NO5PS/c1-3-14-17(18,15-4-2)16-10-7-5-9(6-8-10)11(12)13/h5-8H,3-4H2,1-2H3 CH$LINK: CAS 56-38-2 CH$LINK: INCHIKEY LCCNCVORNKJIRZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001572; Organic compounds; Organic acids and derivatives; Organic thiophosphoric acids and derivatives; Thiophosphoric acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093078.txt b/BAFG/MSBNK-BAFG-CSL2311093078.txt index bc33a913f2e..2aaf6ec6f0f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093078.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093078.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOP(=S)(OCC)Oc1ccc(cc1)[N+](=O)[O-] CH$IUPAC: InChI=1S/C10H14NO5PS/c1-3-14-17(18,15-4-2)16-10-7-5-9(6-8-10)11(12)13/h5-8H,3-4H2,1-2H3 CH$LINK: CAS 56-38-2 CH$LINK: INCHIKEY LCCNCVORNKJIRZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001572; Organic compounds; Organic acids and derivatives; Organic thiophosphoric acids and derivatives; Thiophosphoric acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093079.txt b/BAFG/MSBNK-BAFG-CSL2311093079.txt index e179ced0383..04e15587bc5 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093079.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093079.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOP(=S)(OCC)Oc1ccc(cc1)[N+](=O)[O-] CH$IUPAC: InChI=1S/C10H14NO5PS/c1-3-14-17(18,15-4-2)16-10-7-5-9(6-8-10)11(12)13/h5-8H,3-4H2,1-2H3 CH$LINK: CAS 56-38-2 CH$LINK: INCHIKEY LCCNCVORNKJIRZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001572; Organic compounds; Organic acids and derivatives; Organic thiophosphoric acids and derivatives; Thiophosphoric acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109308.txt b/BAFG/MSBNK-BAFG-CSL231109308.txt index c276cf33874..bc6fb1d08d4 100644 --- a/BAFG/MSBNK-BAFG-CSL231109308.txt +++ b/BAFG/MSBNK-BAFG-CSL231109308.txt @@ -15,6 +15,7 @@ CH$SMILES: OCC[P+](c1ccccc1)(c2ccccc2)c3ccccc3 CH$IUPAC: InChI=1S/C20H20OP/c21-16-17-22(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-15,21H,16-17H2/q+1 CH$LINK: CAS 23250-03-5 CH$LINK: INCHIKEY VQNQTIUCMJTZGX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093080.txt b/BAFG/MSBNK-BAFG-CSL2311093080.txt index 30436ea75f3..8f4d9b8eac4 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093080.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093080.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NCC(COc1ccc(cc1)C(C(=O)N)O)O CH$IUPAC: InChI=1S/C14H22N2O4/c1-9(2)16-7-11(17)8-20-12-5-3-10(4-6-12)13(18)14(15)19/h3-6,9,11,13,16-18H,7-8H2,1-2H3,(H2,15,19) CH$LINK: CAS 68373-10-4 CH$LINK: INCHIKEY GSZUNNBDULASMA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002363; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylacetamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093081.txt b/BAFG/MSBNK-BAFG-CSL2311093081.txt index e9580807561..a753b36b0c4 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093081.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093081.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NCC(COc1ccc(cc1)C(C(=O)N)O)O CH$IUPAC: InChI=1S/C14H22N2O4/c1-9(2)16-7-11(17)8-20-12-5-3-10(4-6-12)13(18)14(15)19/h3-6,9,11,13,16-18H,7-8H2,1-2H3,(H2,15,19) CH$LINK: CAS 68373-10-4 CH$LINK: INCHIKEY GSZUNNBDULASMA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002363; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylacetamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093082.txt b/BAFG/MSBNK-BAFG-CSL2311093082.txt index ffdb48f09cc..74bc53a7db1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093082.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093082.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NCC(COc1ccc(cc1)C(C(=O)N)O)O CH$IUPAC: InChI=1S/C14H22N2O4/c1-9(2)16-7-11(17)8-20-12-5-3-10(4-6-12)13(18)14(15)19/h3-6,9,11,13,16-18H,7-8H2,1-2H3,(H2,15,19) CH$LINK: CAS 68373-10-4 CH$LINK: INCHIKEY GSZUNNBDULASMA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002363; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylacetamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093083.txt b/BAFG/MSBNK-BAFG-CSL2311093083.txt index d902746d956..16f2b2c1f48 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093083.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093083.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NCC(COc1ccc(cc1)C(C(=O)N)O)O CH$IUPAC: InChI=1S/C14H22N2O4/c1-9(2)16-7-11(17)8-20-12-5-3-10(4-6-12)13(18)14(15)19/h3-6,9,11,13,16-18H,7-8H2,1-2H3,(H2,15,19) CH$LINK: CAS 68373-10-4 CH$LINK: INCHIKEY GSZUNNBDULASMA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002363; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylacetamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093084.txt b/BAFG/MSBNK-BAFG-CSL2311093084.txt index 1f148249a52..270719dea45 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093084.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093084.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NCC(COc1ccc(cc1)C(C(=O)N)O)O CH$IUPAC: InChI=1S/C14H22N2O4/c1-9(2)16-7-11(17)8-20-12-5-3-10(4-6-12)13(18)14(15)19/h3-6,9,11,13,16-18H,7-8H2,1-2H3,(H2,15,19) CH$LINK: CAS 68373-10-4 CH$LINK: INCHIKEY GSZUNNBDULASMA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002363; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylacetamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093085.txt b/BAFG/MSBNK-BAFG-CSL2311093085.txt index 2558d19eb14..602a1471bf3 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093085.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093085.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NCC(COc1ccc(cc1)C(C(=O)N)O)O CH$IUPAC: InChI=1S/C14H22N2O4/c1-9(2)16-7-11(17)8-20-12-5-3-10(4-6-12)13(18)14(15)19/h3-6,9,11,13,16-18H,7-8H2,1-2H3,(H2,15,19) CH$LINK: CAS 68373-10-4 CH$LINK: INCHIKEY GSZUNNBDULASMA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002363; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylacetamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093086.txt b/BAFG/MSBNK-BAFG-CSL2311093086.txt index 718a1991c0b..ff0e7503528 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093086.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093086.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NCC(COc1ccc(cc1)C(C(=O)N)O)O CH$IUPAC: InChI=1S/C14H22N2O4/c1-9(2)16-7-11(17)8-20-12-5-3-10(4-6-12)13(18)14(15)19/h3-6,9,11,13,16-18H,7-8H2,1-2H3,(H2,15,19) CH$LINK: CAS 68373-10-4 CH$LINK: INCHIKEY GSZUNNBDULASMA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002363; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylacetamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093087.txt b/BAFG/MSBNK-BAFG-CSL2311093087.txt index 724d4caac40..50c7f58a519 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093087.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093087.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NCC(COc1ccc(cc1)C(C(=O)N)O)O CH$IUPAC: InChI=1S/C14H22N2O4/c1-9(2)16-7-11(17)8-20-12-5-3-10(4-6-12)13(18)14(15)19/h3-6,9,11,13,16-18H,7-8H2,1-2H3,(H2,15,19) CH$LINK: CAS 68373-10-4 CH$LINK: INCHIKEY GSZUNNBDULASMA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002363; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylacetamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093088.txt b/BAFG/MSBNK-BAFG-CSL2311093088.txt index b39962ccb5e..872be070061 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093088.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093088.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NCC(COc1ccc(cc1)C(C(=O)N)O)O CH$IUPAC: InChI=1S/C14H22N2O4/c1-9(2)16-7-11(17)8-20-12-5-3-10(4-6-12)13(18)14(15)19/h3-6,9,11,13,16-18H,7-8H2,1-2H3,(H2,15,19) CH$LINK: CAS 68373-10-4 CH$LINK: INCHIKEY GSZUNNBDULASMA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002363; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylacetamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093089.txt b/BAFG/MSBNK-BAFG-CSL2311093089.txt index 1a03e3fa342..418d6b6d35e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093089.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093089.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NCC(COc1ccc(cc1)C(C(=O)N)O)O CH$IUPAC: InChI=1S/C14H22N2O4/c1-9(2)16-7-11(17)8-20-12-5-3-10(4-6-12)13(18)14(15)19/h3-6,9,11,13,16-18H,7-8H2,1-2H3,(H2,15,19) CH$LINK: CAS 68373-10-4 CH$LINK: INCHIKEY GSZUNNBDULASMA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002363; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylacetamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109309.txt b/BAFG/MSBNK-BAFG-CSL231109309.txt index 4f63fc7f307..5582d62c8b3 100644 --- a/BAFG/MSBNK-BAFG-CSL231109309.txt +++ b/BAFG/MSBNK-BAFG-CSL231109309.txt @@ -15,6 +15,7 @@ CH$SMILES: OCC[P+](c1ccccc1)(c2ccccc2)c3ccccc3 CH$IUPAC: InChI=1S/C20H20OP/c21-16-17-22(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-15,21H,16-17H2/q+1 CH$LINK: CAS 23250-03-5 CH$LINK: INCHIKEY VQNQTIUCMJTZGX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093090.txt b/BAFG/MSBNK-BAFG-CSL2311093090.txt index 24157a1cb50..7d566d92b94 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093090.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093090.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NCC(COc1ccc(cc1)C(C(=O)N)O)O CH$IUPAC: InChI=1S/C14H22N2O4/c1-9(2)16-7-11(17)8-20-12-5-3-10(4-6-12)13(18)14(15)19/h3-6,9,11,13,16-18H,7-8H2,1-2H3,(H2,15,19) CH$LINK: CAS 68373-10-4 CH$LINK: INCHIKEY GSZUNNBDULASMA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002363; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylacetamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093091.txt b/BAFG/MSBNK-BAFG-CSL2311093091.txt index a8e086cf2d8..b05111660f7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093091.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093091.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NCC(COc1ccc(cc1)C(C(=O)N)O)O CH$IUPAC: InChI=1S/C14H22N2O4/c1-9(2)16-7-11(17)8-20-12-5-3-10(4-6-12)13(18)14(15)19/h3-6,9,11,13,16-18H,7-8H2,1-2H3,(H2,15,19) CH$LINK: CAS 68373-10-4 CH$LINK: INCHIKEY GSZUNNBDULASMA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002363; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylacetamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093092.txt b/BAFG/MSBNK-BAFG-CSL2311093092.txt index 49cdc4d91d9..88aac74b1d1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093092.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093092.txt @@ -15,6 +15,7 @@ CH$SMILES: OCCN(CCO)c1nc(N2CCCCC2)c3nc(nc(N4CCCCC4)c3n1)N(CCO)CCO CH$IUPAC: InChI=1S/C24H40N8O4/c33-15-11-31(12-16-34)23-26-20-19(21(27-23)29-7-3-1-4-8-29)25-24(32(13-17-35)14-18-36)28-22(20)30-9-5-2-6-10-30/h33-36H,1-18H2 CH$LINK: CAS 58-32-2 CH$LINK: INCHIKEY IZEKFCXSFNUWAM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093093.txt b/BAFG/MSBNK-BAFG-CSL2311093093.txt index 1e8939c6aa7..3d07cfd9ae4 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093093.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093093.txt @@ -15,6 +15,7 @@ CH$SMILES: OCCN(CCO)c1nc(N2CCCCC2)c3nc(nc(N4CCCCC4)c3n1)N(CCO)CCO CH$IUPAC: InChI=1S/C24H40N8O4/c33-15-11-31(12-16-34)23-26-20-19(21(27-23)29-7-3-1-4-8-29)25-24(32(13-17-35)14-18-36)28-22(20)30-9-5-2-6-10-30/h33-36H,1-18H2 CH$LINK: CAS 58-32-2 CH$LINK: INCHIKEY IZEKFCXSFNUWAM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093094.txt b/BAFG/MSBNK-BAFG-CSL2311093094.txt index 89ed03de138..70998502242 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093094.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093094.txt @@ -15,6 +15,7 @@ CH$SMILES: OCCN(CCO)c1nc(N2CCCCC2)c3nc(nc(N4CCCCC4)c3n1)N(CCO)CCO CH$IUPAC: InChI=1S/C24H40N8O4/c33-15-11-31(12-16-34)23-26-20-19(21(27-23)29-7-3-1-4-8-29)25-24(32(13-17-35)14-18-36)28-22(20)30-9-5-2-6-10-30/h33-36H,1-18H2 CH$LINK: CAS 58-32-2 CH$LINK: INCHIKEY IZEKFCXSFNUWAM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093095.txt b/BAFG/MSBNK-BAFG-CSL2311093095.txt index 9bf5ba12869..398c3dc881a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093095.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093095.txt @@ -15,6 +15,7 @@ CH$SMILES: OCCN(CCO)c1nc(N2CCCCC2)c3nc(nc(N4CCCCC4)c3n1)N(CCO)CCO CH$IUPAC: InChI=1S/C24H40N8O4/c33-15-11-31(12-16-34)23-26-20-19(21(27-23)29-7-3-1-4-8-29)25-24(32(13-17-35)14-18-36)28-22(20)30-9-5-2-6-10-30/h33-36H,1-18H2 CH$LINK: CAS 58-32-2 CH$LINK: INCHIKEY IZEKFCXSFNUWAM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093096.txt b/BAFG/MSBNK-BAFG-CSL2311093096.txt index 28e370f3d69..99cbb5842e1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093096.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093096.txt @@ -15,6 +15,7 @@ CH$SMILES: OCCN(CCO)c1nc(N2CCCCC2)c3nc(nc(N4CCCCC4)c3n1)N(CCO)CCO CH$IUPAC: InChI=1S/C24H40N8O4/c33-15-11-31(12-16-34)23-26-20-19(21(27-23)29-7-3-1-4-8-29)25-24(32(13-17-35)14-18-36)28-22(20)30-9-5-2-6-10-30/h33-36H,1-18H2 CH$LINK: CAS 58-32-2 CH$LINK: INCHIKEY IZEKFCXSFNUWAM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093097.txt b/BAFG/MSBNK-BAFG-CSL2311093097.txt index 85292e652a0..9532208c5c9 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093097.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093097.txt @@ -15,6 +15,7 @@ CH$SMILES: OCCN(CCO)c1nc(N2CCCCC2)c3nc(nc(N4CCCCC4)c3n1)N(CCO)CCO CH$IUPAC: InChI=1S/C24H40N8O4/c33-15-11-31(12-16-34)23-26-20-19(21(27-23)29-7-3-1-4-8-29)25-24(32(13-17-35)14-18-36)28-22(20)30-9-5-2-6-10-30/h33-36H,1-18H2 CH$LINK: CAS 58-32-2 CH$LINK: INCHIKEY IZEKFCXSFNUWAM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093098.txt b/BAFG/MSBNK-BAFG-CSL2311093098.txt index a69ae51ef18..2ff7939cb8b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093098.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093098.txt @@ -15,6 +15,7 @@ CH$SMILES: OCCN(CCO)c1nc(N2CCCCC2)c3nc(nc(N4CCCCC4)c3n1)N(CCO)CCO CH$IUPAC: InChI=1S/C24H40N8O4/c33-15-11-31(12-16-34)23-26-20-19(21(27-23)29-7-3-1-4-8-29)25-24(32(13-17-35)14-18-36)28-22(20)30-9-5-2-6-10-30/h33-36H,1-18H2 CH$LINK: CAS 58-32-2 CH$LINK: INCHIKEY IZEKFCXSFNUWAM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093099.txt b/BAFG/MSBNK-BAFG-CSL2311093099.txt index eb1a35c58da..e300928ab9e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093099.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093099.txt @@ -15,6 +15,7 @@ CH$SMILES: OCCN(CCO)c1nc(N2CCCCC2)c3nc(nc(N4CCCCC4)c3n1)N(CCO)CCO CH$IUPAC: InChI=1S/C24H40N8O4/c33-15-11-31(12-16-34)23-26-20-19(21(27-23)29-7-3-1-4-8-29)25-24(32(13-17-35)14-18-36)28-22(20)30-9-5-2-6-10-30/h33-36H,1-18H2 CH$LINK: CAS 58-32-2 CH$LINK: INCHIKEY IZEKFCXSFNUWAM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23110931.txt b/BAFG/MSBNK-BAFG-CSL23110931.txt index a7d3e6472c7..d5e82b4dbc9 100644 --- a/BAFG/MSBNK-BAFG-CSL23110931.txt +++ b/BAFG/MSBNK-BAFG-CSL23110931.txt @@ -14,6 +14,7 @@ CH$SMILES: O=C(C[N+](C)(CC1=CC=CC=C1)C)NCCCCCCCCCCCCCCCC CH$IUPAC: InChI=1S/C27H48N2O/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-28-27(30)25-29(2,3)24-26-21-18-17-19-22-26/h17-19,21-22H,4-16,20,23-25H2,1-3H3/p+1 CH$LINK: CAS 194874-48-1 CH$LINK: INCHIKEY JPYMIDLPHIHRNY-UHFFFAOYSA-O +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109310.txt b/BAFG/MSBNK-BAFG-CSL231109310.txt index ae6d4b7318e..1cabcd4dd3c 100644 --- a/BAFG/MSBNK-BAFG-CSL231109310.txt +++ b/BAFG/MSBNK-BAFG-CSL231109310.txt @@ -15,6 +15,7 @@ CH$SMILES: OCC[P+](c1ccccc1)(c2ccccc2)c3ccccc3 CH$IUPAC: InChI=1S/C20H20OP/c21-16-17-22(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-15,21H,16-17H2/q+1 CH$LINK: CAS 23250-03-5 CH$LINK: INCHIKEY VQNQTIUCMJTZGX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093100.txt b/BAFG/MSBNK-BAFG-CSL2311093100.txt index 206330e129f..257149bf3f2 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093100.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093100.txt @@ -15,6 +15,7 @@ CH$SMILES: OCCN(CCO)c1nc(N2CCCCC2)c3nc(nc(N4CCCCC4)c3n1)N(CCO)CCO CH$IUPAC: InChI=1S/C24H40N8O4/c33-15-11-31(12-16-34)23-26-20-19(21(27-23)29-7-3-1-4-8-29)25-24(32(13-17-35)14-18-36)28-22(20)30-9-5-2-6-10-30/h33-36H,1-18H2 CH$LINK: CAS 58-32-2 CH$LINK: INCHIKEY IZEKFCXSFNUWAM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093101.txt b/BAFG/MSBNK-BAFG-CSL2311093101.txt index bde840e69c8..13a66e17dbb 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093101.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093101.txt @@ -15,6 +15,7 @@ CH$SMILES: OCCN(CCO)c1nc(N2CCCCC2)c3nc(nc(N4CCCCC4)c3n1)N(CCO)CCO CH$IUPAC: InChI=1S/C24H40N8O4/c33-15-11-31(12-16-34)23-26-20-19(21(27-23)29-7-3-1-4-8-29)25-24(32(13-17-35)14-18-36)28-22(20)30-9-5-2-6-10-30/h33-36H,1-18H2 CH$LINK: CAS 58-32-2 CH$LINK: INCHIKEY IZEKFCXSFNUWAM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093102.txt b/BAFG/MSBNK-BAFG-CSL2311093102.txt index ffea669df26..53f3668b174 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093102.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093102.txt @@ -15,6 +15,7 @@ CH$SMILES: OCCN(CCO)c1nc(N2CCCCC2)c3nc(nc(N4CCCCC4)c3n1)N(CCO)CCO CH$IUPAC: InChI=1S/C24H40N8O4/c33-15-11-31(12-16-34)23-26-20-19(21(27-23)29-7-3-1-4-8-29)25-24(32(13-17-35)14-18-36)28-22(20)30-9-5-2-6-10-30/h33-36H,1-18H2 CH$LINK: CAS 58-32-2 CH$LINK: INCHIKEY IZEKFCXSFNUWAM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093103.txt b/BAFG/MSBNK-BAFG-CSL2311093103.txt index 6ef3876cce0..bdff31dd06c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093103.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093103.txt @@ -15,6 +15,7 @@ CH$SMILES: OCCN(CCO)c1nc(N2CCCCC2)c3nc(nc(N4CCCCC4)c3n1)N(CCO)CCO CH$IUPAC: InChI=1S/C24H40N8O4/c33-15-11-31(12-16-34)23-26-20-19(21(27-23)29-7-3-1-4-8-29)25-24(32(13-17-35)14-18-36)28-22(20)30-9-5-2-6-10-30/h33-36H,1-18H2 CH$LINK: CAS 58-32-2 CH$LINK: INCHIKEY IZEKFCXSFNUWAM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093104.txt b/BAFG/MSBNK-BAFG-CSL2311093104.txt index d059380b96e..be4c63af7a6 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093104.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093104.txt @@ -15,6 +15,7 @@ CH$SMILES: OCCN(CCO)c1nc(N2CCCCC2)c3nc(nc(N4CCCCC4)c3n1)N(CCO)CCO CH$IUPAC: InChI=1S/C24H40N8O4/c33-15-11-31(12-16-34)23-26-20-19(21(27-23)29-7-3-1-4-8-29)25-24(32(13-17-35)14-18-36)28-22(20)30-9-5-2-6-10-30/h33-36H,1-18H2 CH$LINK: CAS 58-32-2 CH$LINK: INCHIKEY IZEKFCXSFNUWAM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093105.txt b/BAFG/MSBNK-BAFG-CSL2311093105.txt index 5ad04e46bd3..b6ab8b1340d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093105.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093105.txt @@ -15,6 +15,7 @@ CH$SMILES: OCCN(CCO)c1nc(N2CCCCC2)c3nc(nc(N4CCCCC4)c3n1)N(CCO)CCO CH$IUPAC: InChI=1S/C24H40N8O4/c33-15-11-31(12-16-34)23-26-20-19(21(27-23)29-7-3-1-4-8-29)25-24(32(13-17-35)14-18-36)28-22(20)30-9-5-2-6-10-30/h33-36H,1-18H2 CH$LINK: CAS 58-32-2 CH$LINK: INCHIKEY IZEKFCXSFNUWAM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093106.txt b/BAFG/MSBNK-BAFG-CSL2311093106.txt index 5ee4f53d44b..49db09ffe60 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093106.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093106.txt @@ -15,6 +15,7 @@ CH$SMILES: OCCN(CCO)c1nc(N2CCCCC2)c3nc(nc(N4CCCCC4)c3n1)N(CCO)CCO CH$IUPAC: InChI=1S/C24H40N8O4/c33-15-11-31(12-16-34)23-26-20-19(21(27-23)29-7-3-1-4-8-29)25-24(32(13-17-35)14-18-36)28-22(20)30-9-5-2-6-10-30/h33-36H,1-18H2 CH$LINK: CAS 58-32-2 CH$LINK: INCHIKEY IZEKFCXSFNUWAM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093107.txt b/BAFG/MSBNK-BAFG-CSL2311093107.txt index a9f2e28516e..263874f2fd2 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093107.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093107.txt @@ -15,6 +15,7 @@ CH$SMILES: OCCN(CCO)c1nc(N2CCCCC2)c3nc(nc(N4CCCCC4)c3n1)N(CCO)CCO CH$IUPAC: InChI=1S/C24H40N8O4/c33-15-11-31(12-16-34)23-26-20-19(21(27-23)29-7-3-1-4-8-29)25-24(32(13-17-35)14-18-36)28-22(20)30-9-5-2-6-10-30/h33-36H,1-18H2 CH$LINK: CAS 58-32-2 CH$LINK: INCHIKEY IZEKFCXSFNUWAM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093108.txt b/BAFG/MSBNK-BAFG-CSL2311093108.txt index 4b622cdf09e..a9e5c9c4e2e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093108.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093108.txt @@ -15,6 +15,7 @@ CH$SMILES: CSc1nc(N)nc2nc[nH]c12 CH$IUPAC: InChI=1S/C6H7N5S/c1-12-5-3-4(9-2-8-3)10-6(7)11-5/h2H,1H3,(H3,7,8,9,10,11) CH$LINK: CAS 1198-47-6 CH$LINK: INCHIKEY YEGKYFQLKYGHAR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093109.txt b/BAFG/MSBNK-BAFG-CSL2311093109.txt index 3388bad5f1e..6cb175d82fc 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093109.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093109.txt @@ -15,6 +15,7 @@ CH$SMILES: CSc1nc(N)nc2nc[nH]c12 CH$IUPAC: InChI=1S/C6H7N5S/c1-12-5-3-4(9-2-8-3)10-6(7)11-5/h2H,1H3,(H3,7,8,9,10,11) CH$LINK: CAS 1198-47-6 CH$LINK: INCHIKEY YEGKYFQLKYGHAR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109311.txt b/BAFG/MSBNK-BAFG-CSL231109311.txt index f2ae822a2c0..81d239fe213 100644 --- a/BAFG/MSBNK-BAFG-CSL231109311.txt +++ b/BAFG/MSBNK-BAFG-CSL231109311.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCC(C(=O)OC)[N+](C)(C)Cc1ccccc1 CH$IUPAC: InChI=1S/C22H38NO2/c1-5-6-7-8-9-10-11-15-18-21(22(24)25-4)23(2,3)19-20-16-13-12-14-17-20/h12-14,16-17,21H,5-11,15,18-19H2,1-4H3/q+1 CH$LINK: CAS 27587-58-2 CH$LINK: INCHIKEY WHJNEXRQUQOSGB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093110.txt b/BAFG/MSBNK-BAFG-CSL2311093110.txt index e4c7ec46298..aef4bd2f886 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093110.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093110.txt @@ -15,6 +15,7 @@ CH$SMILES: CSc1nc(N)nc2nc[nH]c12 CH$IUPAC: InChI=1S/C6H7N5S/c1-12-5-3-4(9-2-8-3)10-6(7)11-5/h2H,1H3,(H3,7,8,9,10,11) CH$LINK: CAS 1198-47-6 CH$LINK: INCHIKEY YEGKYFQLKYGHAR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093111.txt b/BAFG/MSBNK-BAFG-CSL2311093111.txt index a77306310f6..b6a7b1091ca 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093111.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093111.txt @@ -15,6 +15,7 @@ CH$SMILES: CSc1nc(N)nc2nc[nH]c12 CH$IUPAC: InChI=1S/C6H7N5S/c1-12-5-3-4(9-2-8-3)10-6(7)11-5/h2H,1H3,(H3,7,8,9,10,11) CH$LINK: CAS 1198-47-6 CH$LINK: INCHIKEY YEGKYFQLKYGHAR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093112.txt b/BAFG/MSBNK-BAFG-CSL2311093112.txt index 48e379301bb..2382efeea4c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093112.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093112.txt @@ -15,6 +15,7 @@ CH$SMILES: CSc1nc(N)nc2nc[nH]c12 CH$IUPAC: InChI=1S/C6H7N5S/c1-12-5-3-4(9-2-8-3)10-6(7)11-5/h2H,1H3,(H3,7,8,9,10,11) CH$LINK: CAS 1198-47-6 CH$LINK: INCHIKEY YEGKYFQLKYGHAR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093113.txt b/BAFG/MSBNK-BAFG-CSL2311093113.txt index a57c57b7b9e..641ba561594 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093113.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093113.txt @@ -15,6 +15,7 @@ CH$SMILES: CSc1nc(N)nc2nc[nH]c12 CH$IUPAC: InChI=1S/C6H7N5S/c1-12-5-3-4(9-2-8-3)10-6(7)11-5/h2H,1H3,(H3,7,8,9,10,11) CH$LINK: CAS 1198-47-6 CH$LINK: INCHIKEY YEGKYFQLKYGHAR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093114.txt b/BAFG/MSBNK-BAFG-CSL2311093114.txt index 605efa3c60f..bd2abaf9dd4 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093114.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093114.txt @@ -15,6 +15,7 @@ CH$SMILES: CSc1nc(N)nc2nc[nH]c12 CH$IUPAC: InChI=1S/C6H7N5S/c1-12-5-3-4(9-2-8-3)10-6(7)11-5/h2H,1H3,(H3,7,8,9,10,11) CH$LINK: CAS 1198-47-6 CH$LINK: INCHIKEY YEGKYFQLKYGHAR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093115.txt b/BAFG/MSBNK-BAFG-CSL2311093115.txt index 33c2fc950b3..047297c825b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093115.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093115.txt @@ -15,6 +15,7 @@ CH$SMILES: CSc1nc(N)nc2nc[nH]c12 CH$IUPAC: InChI=1S/C6H7N5S/c1-12-5-3-4(9-2-8-3)10-6(7)11-5/h2H,1H3,(H3,7,8,9,10,11) CH$LINK: CAS 1198-47-6 CH$LINK: INCHIKEY YEGKYFQLKYGHAR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093116.txt b/BAFG/MSBNK-BAFG-CSL2311093116.txt index ded0a803601..a6608e0cb5f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093116.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093116.txt @@ -15,6 +15,7 @@ CH$SMILES: CSc1nc(N)nc2nc[nH]c12 CH$IUPAC: InChI=1S/C6H7N5S/c1-12-5-3-4(9-2-8-3)10-6(7)11-5/h2H,1H3,(H3,7,8,9,10,11) CH$LINK: CAS 1198-47-6 CH$LINK: INCHIKEY YEGKYFQLKYGHAR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093117.txt b/BAFG/MSBNK-BAFG-CSL2311093117.txt index 9818358df8f..61dcf09e7ae 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093117.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093117.txt @@ -15,6 +15,7 @@ CH$SMILES: CSc1nc(N)nc2nc[nH]c12 CH$IUPAC: InChI=1S/C6H7N5S/c1-12-5-3-4(9-2-8-3)10-6(7)11-5/h2H,1H3,(H3,7,8,9,10,11) CH$LINK: CAS 1198-47-6 CH$LINK: INCHIKEY YEGKYFQLKYGHAR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093118.txt b/BAFG/MSBNK-BAFG-CSL2311093118.txt index 631e790239b..ba902058011 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093118.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093118.txt @@ -15,6 +15,7 @@ CH$SMILES: CSc1nc(N)nc2nc[nH]c12 CH$IUPAC: InChI=1S/C6H7N5S/c1-12-5-3-4(9-2-8-3)10-6(7)11-5/h2H,1H3,(H3,7,8,9,10,11) CH$LINK: CAS 1198-47-6 CH$LINK: INCHIKEY YEGKYFQLKYGHAR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093119.txt b/BAFG/MSBNK-BAFG-CSL2311093119.txt index 2ec25174121..1eca0d24664 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093119.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093119.txt @@ -15,6 +15,7 @@ CH$SMILES: CSc1nc(N)nc2nc[nH]c12 CH$IUPAC: InChI=1S/C6H7N5S/c1-12-5-3-4(9-2-8-3)10-6(7)11-5/h2H,1H3,(H3,7,8,9,10,11) CH$LINK: CAS 1198-47-6 CH$LINK: INCHIKEY YEGKYFQLKYGHAR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109312.txt b/BAFG/MSBNK-BAFG-CSL231109312.txt index 0f422361680..a4b90a6af7a 100644 --- a/BAFG/MSBNK-BAFG-CSL231109312.txt +++ b/BAFG/MSBNK-BAFG-CSL231109312.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCC(C(=O)OC)[N+](C)(C)Cc1ccccc1 CH$IUPAC: InChI=1S/C22H38NO2/c1-5-6-7-8-9-10-11-15-18-21(22(24)25-4)23(2,3)19-20-16-13-12-14-17-20/h12-14,16-17,21H,5-11,15,18-19H2,1-4H3/q+1 CH$LINK: CAS 27587-58-2 CH$LINK: INCHIKEY WHJNEXRQUQOSGB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093120.txt b/BAFG/MSBNK-BAFG-CSL2311093120.txt index 240daaa7498..0dd4bbdcc8e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093120.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093120.txt @@ -15,6 +15,7 @@ CH$SMILES: CSc1nc(N)nc2nc[nH]c12 CH$IUPAC: InChI=1S/C6H7N5S/c1-12-5-3-4(9-2-8-3)10-6(7)11-5/h2H,1H3,(H3,7,8,9,10,11) CH$LINK: CAS 1198-47-6 CH$LINK: INCHIKEY YEGKYFQLKYGHAR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093121.txt b/BAFG/MSBNK-BAFG-CSL2311093121.txt index 94f31a967ea..ec5fe4b4da2 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093121.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093121.txt @@ -15,6 +15,7 @@ CH$SMILES: CSc1nc(N)nc2nc[nH]c12 CH$IUPAC: InChI=1S/C6H7N5S/c1-12-5-3-4(9-2-8-3)10-6(7)11-5/h2H,1H3,(H3,7,8,9,10,11) CH$LINK: CAS 1198-47-6 CH$LINK: INCHIKEY YEGKYFQLKYGHAR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093122.txt b/BAFG/MSBNK-BAFG-CSL2311093122.txt index 10a79255da1..f0d73586dc3 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093122.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093122.txt @@ -15,6 +15,7 @@ CH$SMILES: CSc1nc(N)nc2nc[nH]c12 CH$IUPAC: InChI=1S/C6H7N5S/c1-12-5-3-4(9-2-8-3)10-6(7)11-5/h2H,1H3,(H3,7,8,9,10,11) CH$LINK: CAS 1198-47-6 CH$LINK: INCHIKEY YEGKYFQLKYGHAR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093123.txt b/BAFG/MSBNK-BAFG-CSL2311093123.txt index 144f77d8749..ebae72893f3 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093123.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093123.txt @@ -15,6 +15,7 @@ CH$SMILES: CSc1nc(N)nc2nc[nH]c12 CH$IUPAC: InChI=1S/C6H7N5S/c1-12-5-3-4(9-2-8-3)10-6(7)11-5/h2H,1H3,(H3,7,8,9,10,11) CH$LINK: CAS 1198-47-6 CH$LINK: INCHIKEY YEGKYFQLKYGHAR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093124.txt b/BAFG/MSBNK-BAFG-CSL2311093124.txt index 65d03d60679..9e8de259c6a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093124.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093124.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12CCC(=O)C=C1CC[C@H]3[C@@H]4CC[C@](O)(C(=O)CO)[C@@]4(C)C[C@H](O) CH$IUPAC: InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1 CH$LINK: CAS 50-23-7 CH$LINK: INCHIKEY JYGXADMDTFJGBT-VWUMJDOOSA-N +CH$LINK: ChemOnt CHEMONTID:0001295; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Hydroxysteroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093125.txt b/BAFG/MSBNK-BAFG-CSL2311093125.txt index f4dc79a3c28..225366f398a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093125.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093125.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12CCC(=O)C=C1CC[C@H]3[C@@H]4CC[C@](O)(C(=O)CO)[C@@]4(C)C[C@H](O) CH$IUPAC: InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1 CH$LINK: CAS 50-23-7 CH$LINK: INCHIKEY JYGXADMDTFJGBT-VWUMJDOOSA-N +CH$LINK: ChemOnt CHEMONTID:0001295; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Hydroxysteroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093126.txt b/BAFG/MSBNK-BAFG-CSL2311093126.txt index 720b980f1fa..eb0bff1fdae 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093126.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093126.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12CCC(=O)C=C1CC[C@H]3[C@@H]4CC[C@](O)(C(=O)CO)[C@@]4(C)C[C@H](O) CH$IUPAC: InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1 CH$LINK: CAS 50-23-7 CH$LINK: INCHIKEY JYGXADMDTFJGBT-VWUMJDOOSA-N +CH$LINK: ChemOnt CHEMONTID:0001295; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Hydroxysteroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093127.txt b/BAFG/MSBNK-BAFG-CSL2311093127.txt index 9f0195622cf..d32ec2776b8 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093127.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093127.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12CCC(=O)C=C1CC[C@H]3[C@@H]4CC[C@](O)(C(=O)CO)[C@@]4(C)C[C@H](O) CH$IUPAC: InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1 CH$LINK: CAS 50-23-7 CH$LINK: INCHIKEY JYGXADMDTFJGBT-VWUMJDOOSA-N +CH$LINK: ChemOnt CHEMONTID:0001295; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Hydroxysteroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093128.txt b/BAFG/MSBNK-BAFG-CSL2311093128.txt index 1444ef46383..f06d0572a52 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093128.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093128.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12CCC(=O)C=C1CC[C@H]3[C@@H]4CC[C@](O)(C(=O)CO)[C@@]4(C)C[C@H](O) CH$IUPAC: InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1 CH$LINK: CAS 50-23-7 CH$LINK: INCHIKEY JYGXADMDTFJGBT-VWUMJDOOSA-N +CH$LINK: ChemOnt CHEMONTID:0001295; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Hydroxysteroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093129.txt b/BAFG/MSBNK-BAFG-CSL2311093129.txt index 31dac40f42a..de92d06b6ee 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093129.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093129.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12CCC(=O)C=C1CC[C@H]3[C@@H]4CC[C@](O)(C(=O)CO)[C@@]4(C)C[C@H](O) CH$IUPAC: InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1 CH$LINK: CAS 50-23-7 CH$LINK: INCHIKEY JYGXADMDTFJGBT-VWUMJDOOSA-N +CH$LINK: ChemOnt CHEMONTID:0001295; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Hydroxysteroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109313.txt b/BAFG/MSBNK-BAFG-CSL231109313.txt index b13aed442c0..1a44185cdf3 100644 --- a/BAFG/MSBNK-BAFG-CSL231109313.txt +++ b/BAFG/MSBNK-BAFG-CSL231109313.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCC(C(=O)OC)[N+](C)(C)Cc1ccccc1 CH$IUPAC: InChI=1S/C22H38NO2/c1-5-6-7-8-9-10-11-15-18-21(22(24)25-4)23(2,3)19-20-16-13-12-14-17-20/h12-14,16-17,21H,5-11,15,18-19H2,1-4H3/q+1 CH$LINK: CAS 27587-58-2 CH$LINK: INCHIKEY WHJNEXRQUQOSGB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093130.txt b/BAFG/MSBNK-BAFG-CSL2311093130.txt index 9afb0aee65b..9ae7103145b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093130.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093130.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12CCC(=O)C=C1CC[C@H]3[C@@H]4CC[C@](O)(C(=O)CO)[C@@]4(C)C[C@H](O) CH$IUPAC: InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1 CH$LINK: CAS 50-23-7 CH$LINK: INCHIKEY JYGXADMDTFJGBT-VWUMJDOOSA-N +CH$LINK: ChemOnt CHEMONTID:0001295; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Hydroxysteroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093131.txt b/BAFG/MSBNK-BAFG-CSL2311093131.txt index 89288c96731..f7828588893 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093131.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093131.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12CCC(=O)C=C1CC[C@H]3[C@@H]4CC[C@](O)(C(=O)CO)[C@@]4(C)C[C@H](O) CH$IUPAC: InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1 CH$LINK: CAS 50-23-7 CH$LINK: INCHIKEY JYGXADMDTFJGBT-VWUMJDOOSA-N +CH$LINK: ChemOnt CHEMONTID:0001295; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Hydroxysteroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093132.txt b/BAFG/MSBNK-BAFG-CSL2311093132.txt index 651249af416..eb2636ad81d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093132.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093132.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12CCC(=O)C=C1CC[C@H]3[C@@H]4CC[C@](O)(C(=O)CO)[C@@]4(C)C[C@H](O) CH$IUPAC: InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1 CH$LINK: CAS 50-23-7 CH$LINK: INCHIKEY JYGXADMDTFJGBT-VWUMJDOOSA-N +CH$LINK: ChemOnt CHEMONTID:0001295; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Hydroxysteroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093133.txt b/BAFG/MSBNK-BAFG-CSL2311093133.txt index 421b893c518..c27411e3c71 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093133.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093133.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12CCC(=O)C=C1CC[C@H]3[C@@H]4CC[C@](O)(C(=O)CO)[C@@]4(C)C[C@H](O) CH$IUPAC: InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1 CH$LINK: CAS 50-23-7 CH$LINK: INCHIKEY JYGXADMDTFJGBT-VWUMJDOOSA-N +CH$LINK: ChemOnt CHEMONTID:0001295; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Hydroxysteroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093134.txt b/BAFG/MSBNK-BAFG-CSL2311093134.txt index 07f804d3a89..518457525e1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093134.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093134.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12CCC(=O)C=C1CC[C@H]3[C@@H]4CC[C@](O)(C(=O)CO)[C@@]4(C)C[C@H](O) CH$IUPAC: InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1 CH$LINK: CAS 50-23-7 CH$LINK: INCHIKEY JYGXADMDTFJGBT-VWUMJDOOSA-N +CH$LINK: ChemOnt CHEMONTID:0001295; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Hydroxysteroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093135.txt b/BAFG/MSBNK-BAFG-CSL2311093135.txt index dbc1ff2b919..4846b1a39ca 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093135.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093135.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12CCC(=O)C=C1CC[C@H]3[C@@H]4CC[C@](O)(C(=O)CO)[C@@]4(C)C[C@H](O) CH$IUPAC: InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1 CH$LINK: CAS 50-23-7 CH$LINK: INCHIKEY JYGXADMDTFJGBT-VWUMJDOOSA-N +CH$LINK: ChemOnt CHEMONTID:0001295; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Hydroxysteroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093136.txt b/BAFG/MSBNK-BAFG-CSL2311093136.txt index 311236878b6..16c8b720020 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093136.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093136.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12CCC(=O)C=C1CC[C@H]3[C@@H]4CC[C@](O)(C(=O)CO)[C@@]4(C)C[C@H](O) CH$IUPAC: InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1 CH$LINK: CAS 50-23-7 CH$LINK: INCHIKEY JYGXADMDTFJGBT-VWUMJDOOSA-N +CH$LINK: ChemOnt CHEMONTID:0001295; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Hydroxysteroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093137.txt b/BAFG/MSBNK-BAFG-CSL2311093137.txt index 0ed32f5d8bd..8641de321a5 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093137.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093137.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12CCC(=O)C=C1CC[C@H]3[C@@H]4CC[C@](O)(C(=O)CO)[C@@]4(C)C[C@H](O) CH$IUPAC: InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1 CH$LINK: CAS 50-23-7 CH$LINK: INCHIKEY JYGXADMDTFJGBT-VWUMJDOOSA-N +CH$LINK: ChemOnt CHEMONTID:0001295; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Hydroxysteroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093138.txt b/BAFG/MSBNK-BAFG-CSL2311093138.txt index 500c588d57f..81cb9059bd3 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093138.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093138.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12CCC(=O)C=C1CC[C@H]3[C@@H]4CC[C@](O)(C(=O)CO)[C@@]4(C)C[C@H](O) CH$IUPAC: InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1 CH$LINK: CAS 50-23-7 CH$LINK: INCHIKEY JYGXADMDTFJGBT-VWUMJDOOSA-N +CH$LINK: ChemOnt CHEMONTID:0001295; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Hydroxysteroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093139.txt b/BAFG/MSBNK-BAFG-CSL2311093139.txt index d3c8e2f68b0..0d3575e3dd1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093139.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093139.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12CCC(=O)C=C1CC[C@H]3[C@@H]4CC[C@](O)(C(=O)CO)[C@@]4(C)C[C@H](O) CH$IUPAC: InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1 CH$LINK: CAS 50-23-7 CH$LINK: INCHIKEY JYGXADMDTFJGBT-VWUMJDOOSA-N +CH$LINK: ChemOnt CHEMONTID:0001295; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Hydroxysteroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109314.txt b/BAFG/MSBNK-BAFG-CSL231109314.txt index 8397f6b415a..463979498c6 100644 --- a/BAFG/MSBNK-BAFG-CSL231109314.txt +++ b/BAFG/MSBNK-BAFG-CSL231109314.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCC(C(=O)OC)[N+](C)(C)Cc1ccccc1 CH$IUPAC: InChI=1S/C22H38NO2/c1-5-6-7-8-9-10-11-15-18-21(22(24)25-4)23(2,3)19-20-16-13-12-14-17-20/h12-14,16-17,21H,5-11,15,18-19H2,1-4H3/q+1 CH$LINK: CAS 27587-58-2 CH$LINK: INCHIKEY WHJNEXRQUQOSGB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093140.txt b/BAFG/MSBNK-BAFG-CSL2311093140.txt index 8dedff16b35..a789c011092 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093140.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093140.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[P](=O)(c1ccccc1)c2ccccc2 CH$IUPAC: InChI=1S/C14H15OP/c1-2-16(15,13-9-5-3-6-10-13)14-11-7-4-8-12-14/h3-12H,2H2,1H3 CH$LINK: CAS 1733-57-9 CH$LINK: INCHIKEY AKTGKEBIBGSCLD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093141.txt b/BAFG/MSBNK-BAFG-CSL2311093141.txt index 6d8f8843f73..6f96ef996ee 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093141.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093141.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[P](=O)(c1ccccc1)c2ccccc2 CH$IUPAC: InChI=1S/C14H15OP/c1-2-16(15,13-9-5-3-6-10-13)14-11-7-4-8-12-14/h3-12H,2H2,1H3 CH$LINK: CAS 1733-57-9 CH$LINK: INCHIKEY AKTGKEBIBGSCLD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093142.txt b/BAFG/MSBNK-BAFG-CSL2311093142.txt index 06b39c0dd2d..644b8f88176 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093142.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093142.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[P](=O)(c1ccccc1)c2ccccc2 CH$IUPAC: InChI=1S/C14H15OP/c1-2-16(15,13-9-5-3-6-10-13)14-11-7-4-8-12-14/h3-12H,2H2,1H3 CH$LINK: CAS 1733-57-9 CH$LINK: INCHIKEY AKTGKEBIBGSCLD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093143.txt b/BAFG/MSBNK-BAFG-CSL2311093143.txt index 66981438752..6cb8706890e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093143.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093143.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[P](=O)(c1ccccc1)c2ccccc2 CH$IUPAC: InChI=1S/C14H15OP/c1-2-16(15,13-9-5-3-6-10-13)14-11-7-4-8-12-14/h3-12H,2H2,1H3 CH$LINK: CAS 1733-57-9 CH$LINK: INCHIKEY AKTGKEBIBGSCLD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093144.txt b/BAFG/MSBNK-BAFG-CSL2311093144.txt index a96211f99f6..c5ffe1d3a56 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093144.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093144.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[P](=O)(c1ccccc1)c2ccccc2 CH$IUPAC: InChI=1S/C14H15OP/c1-2-16(15,13-9-5-3-6-10-13)14-11-7-4-8-12-14/h3-12H,2H2,1H3 CH$LINK: CAS 1733-57-9 CH$LINK: INCHIKEY AKTGKEBIBGSCLD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093145.txt b/BAFG/MSBNK-BAFG-CSL2311093145.txt index 4f4a5e81fc9..edca8b840fb 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093145.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093145.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[P](=O)(c1ccccc1)c2ccccc2 CH$IUPAC: InChI=1S/C14H15OP/c1-2-16(15,13-9-5-3-6-10-13)14-11-7-4-8-12-14/h3-12H,2H2,1H3 CH$LINK: CAS 1733-57-9 CH$LINK: INCHIKEY AKTGKEBIBGSCLD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093146.txt b/BAFG/MSBNK-BAFG-CSL2311093146.txt index 30f372236df..a6baaa2936c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093146.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093146.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[P](=O)(c1ccccc1)c2ccccc2 CH$IUPAC: InChI=1S/C14H15OP/c1-2-16(15,13-9-5-3-6-10-13)14-11-7-4-8-12-14/h3-12H,2H2,1H3 CH$LINK: CAS 1733-57-9 CH$LINK: INCHIKEY AKTGKEBIBGSCLD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093147.txt b/BAFG/MSBNK-BAFG-CSL2311093147.txt index 48ee3841e1f..5976366d23b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093147.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093147.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[P](=O)(c1ccccc1)c2ccccc2 CH$IUPAC: InChI=1S/C14H15OP/c1-2-16(15,13-9-5-3-6-10-13)14-11-7-4-8-12-14/h3-12H,2H2,1H3 CH$LINK: CAS 1733-57-9 CH$LINK: INCHIKEY AKTGKEBIBGSCLD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093148.txt b/BAFG/MSBNK-BAFG-CSL2311093148.txt index 4fa08bb413a..3bd6590c029 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093148.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093148.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[P](=O)(c1ccccc1)c2ccccc2 CH$IUPAC: InChI=1S/C14H15OP/c1-2-16(15,13-9-5-3-6-10-13)14-11-7-4-8-12-14/h3-12H,2H2,1H3 CH$LINK: CAS 1733-57-9 CH$LINK: INCHIKEY AKTGKEBIBGSCLD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093149.txt b/BAFG/MSBNK-BAFG-CSL2311093149.txt index 67fe7313b59..f6b5e21902a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093149.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093149.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[P](=O)(c1ccccc1)c2ccccc2 CH$IUPAC: InChI=1S/C14H15OP/c1-2-16(15,13-9-5-3-6-10-13)14-11-7-4-8-12-14/h3-12H,2H2,1H3 CH$LINK: CAS 1733-57-9 CH$LINK: INCHIKEY AKTGKEBIBGSCLD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109315.txt b/BAFG/MSBNK-BAFG-CSL231109315.txt index 110351abd4c..a5ab534731d 100644 --- a/BAFG/MSBNK-BAFG-CSL231109315.txt +++ b/BAFG/MSBNK-BAFG-CSL231109315.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCC(C(=O)OC)[N+](C)(C)Cc1ccccc1 CH$IUPAC: InChI=1S/C22H38NO2/c1-5-6-7-8-9-10-11-15-18-21(22(24)25-4)23(2,3)19-20-16-13-12-14-17-20/h12-14,16-17,21H,5-11,15,18-19H2,1-4H3/q+1 CH$LINK: CAS 27587-58-2 CH$LINK: INCHIKEY WHJNEXRQUQOSGB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093150.txt b/BAFG/MSBNK-BAFG-CSL2311093150.txt index fdc5e4df56e..c66249c9112 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093150.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093150.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[P](=O)(c1ccccc1)c2ccccc2 CH$IUPAC: InChI=1S/C14H15OP/c1-2-16(15,13-9-5-3-6-10-13)14-11-7-4-8-12-14/h3-12H,2H2,1H3 CH$LINK: CAS 1733-57-9 CH$LINK: INCHIKEY AKTGKEBIBGSCLD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093151.txt b/BAFG/MSBNK-BAFG-CSL2311093151.txt index 7178359a6b1..7dcc6df23d8 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093151.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093151.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[P](=O)(c1ccccc1)c2ccccc2 CH$IUPAC: InChI=1S/C14H15OP/c1-2-16(15,13-9-5-3-6-10-13)14-11-7-4-8-12-14/h3-12H,2H2,1H3 CH$LINK: CAS 1733-57-9 CH$LINK: INCHIKEY AKTGKEBIBGSCLD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093152.txt b/BAFG/MSBNK-BAFG-CSL2311093152.txt index b3a4976a040..fa9d56cd73a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093152.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093152.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[P](=O)(c1ccccc1)c2ccccc2 CH$IUPAC: InChI=1S/C14H15OP/c1-2-16(15,13-9-5-3-6-10-13)14-11-7-4-8-12-14/h3-12H,2H2,1H3 CH$LINK: CAS 1733-57-9 CH$LINK: INCHIKEY AKTGKEBIBGSCLD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093153.txt b/BAFG/MSBNK-BAFG-CSL2311093153.txt index 61bee2ea2c4..e861108dd79 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093153.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093153.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[P](=O)(c1ccccc1)c2ccccc2 CH$IUPAC: InChI=1S/C14H15OP/c1-2-16(15,13-9-5-3-6-10-13)14-11-7-4-8-12-14/h3-12H,2H2,1H3 CH$LINK: CAS 1733-57-9 CH$LINK: INCHIKEY AKTGKEBIBGSCLD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093154.txt b/BAFG/MSBNK-BAFG-CSL2311093154.txt index 2fd0d4887df..ad81f9475b0 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093154.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093154.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[P](=O)(c1ccccc1)c2ccccc2 CH$IUPAC: InChI=1S/C14H15OP/c1-2-16(15,13-9-5-3-6-10-13)14-11-7-4-8-12-14/h3-12H,2H2,1H3 CH$LINK: CAS 1733-57-9 CH$LINK: INCHIKEY AKTGKEBIBGSCLD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093155.txt b/BAFG/MSBNK-BAFG-CSL2311093155.txt index 5b3c0591a42..911fd8f5534 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093155.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093155.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[P](=O)(c1ccccc1)c2ccccc2 CH$IUPAC: InChI=1S/C14H15OP/c1-2-16(15,13-9-5-3-6-10-13)14-11-7-4-8-12-14/h3-12H,2H2,1H3 CH$LINK: CAS 1733-57-9 CH$LINK: INCHIKEY AKTGKEBIBGSCLD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093156.txt b/BAFG/MSBNK-BAFG-CSL2311093156.txt index 3e837cac460..8a617afc4df 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093156.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093156.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1nc(Nc2sc(cn2)C(=O)Nc3c(C)cccc3Cl)cc(n1)N4CCN(CCO)CC4 CH$IUPAC: InChI=1S/C22H26ClN7O2S/c1-14-4-3-5-16(23)20(14)28-21(32)17-13-24-22(33-17)27-18-12-19(26-15(2)25-18)30-8-6-29(7-9-30)10-11-31/h3-5,12-13,31H,6-11H2,1-2H3,(H,28,32)(H,24,25,26,27) CH$LINK: CAS 302962-49-8 CH$LINK: INCHIKEY ZBNZXTGUTAYRHI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093157.txt b/BAFG/MSBNK-BAFG-CSL2311093157.txt index fa109a7769d..9fa49ea2261 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093157.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093157.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1nc(Nc2sc(cn2)C(=O)Nc3c(C)cccc3Cl)cc(n1)N4CCN(CCO)CC4 CH$IUPAC: InChI=1S/C22H26ClN7O2S/c1-14-4-3-5-16(23)20(14)28-21(32)17-13-24-22(33-17)27-18-12-19(26-15(2)25-18)30-8-6-29(7-9-30)10-11-31/h3-5,12-13,31H,6-11H2,1-2H3,(H,28,32)(H,24,25,26,27) CH$LINK: CAS 302962-49-8 CH$LINK: INCHIKEY ZBNZXTGUTAYRHI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093158.txt b/BAFG/MSBNK-BAFG-CSL2311093158.txt index 260287a3310..24f998499c7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093158.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093158.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1nc(Nc2sc(cn2)C(=O)Nc3c(C)cccc3Cl)cc(n1)N4CCN(CCO)CC4 CH$IUPAC: InChI=1S/C22H26ClN7O2S/c1-14-4-3-5-16(23)20(14)28-21(32)17-13-24-22(33-17)27-18-12-19(26-15(2)25-18)30-8-6-29(7-9-30)10-11-31/h3-5,12-13,31H,6-11H2,1-2H3,(H,28,32)(H,24,25,26,27) CH$LINK: CAS 302962-49-8 CH$LINK: INCHIKEY ZBNZXTGUTAYRHI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093159.txt b/BAFG/MSBNK-BAFG-CSL2311093159.txt index 2f222e80ca9..2c862e508ab 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093159.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093159.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1nc(Nc2sc(cn2)C(=O)Nc3c(C)cccc3Cl)cc(n1)N4CCN(CCO)CC4 CH$IUPAC: InChI=1S/C22H26ClN7O2S/c1-14-4-3-5-16(23)20(14)28-21(32)17-13-24-22(33-17)27-18-12-19(26-15(2)25-18)30-8-6-29(7-9-30)10-11-31/h3-5,12-13,31H,6-11H2,1-2H3,(H,28,32)(H,24,25,26,27) CH$LINK: CAS 302962-49-8 CH$LINK: INCHIKEY ZBNZXTGUTAYRHI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109316.txt b/BAFG/MSBNK-BAFG-CSL231109316.txt index e2bc438d659..34fb6871e30 100644 --- a/BAFG/MSBNK-BAFG-CSL231109316.txt +++ b/BAFG/MSBNK-BAFG-CSL231109316.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCC(C(=O)OC)[N+](C)(C)Cc1ccccc1 CH$IUPAC: InChI=1S/C22H38NO2/c1-5-6-7-8-9-10-11-15-18-21(22(24)25-4)23(2,3)19-20-16-13-12-14-17-20/h12-14,16-17,21H,5-11,15,18-19H2,1-4H3/q+1 CH$LINK: CAS 27587-58-2 CH$LINK: INCHIKEY WHJNEXRQUQOSGB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093160.txt b/BAFG/MSBNK-BAFG-CSL2311093160.txt index 1136f22b73b..42a3940adce 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093160.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093160.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1nc(Nc2sc(cn2)C(=O)Nc3c(C)cccc3Cl)cc(n1)N4CCN(CCO)CC4 CH$IUPAC: InChI=1S/C22H26ClN7O2S/c1-14-4-3-5-16(23)20(14)28-21(32)17-13-24-22(33-17)27-18-12-19(26-15(2)25-18)30-8-6-29(7-9-30)10-11-31/h3-5,12-13,31H,6-11H2,1-2H3,(H,28,32)(H,24,25,26,27) CH$LINK: CAS 302962-49-8 CH$LINK: INCHIKEY ZBNZXTGUTAYRHI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093161.txt b/BAFG/MSBNK-BAFG-CSL2311093161.txt index 8f34f41b4b9..c142537ac7a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093161.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093161.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1nc(Nc2sc(cn2)C(=O)Nc3c(C)cccc3Cl)cc(n1)N4CCN(CCO)CC4 CH$IUPAC: InChI=1S/C22H26ClN7O2S/c1-14-4-3-5-16(23)20(14)28-21(32)17-13-24-22(33-17)27-18-12-19(26-15(2)25-18)30-8-6-29(7-9-30)10-11-31/h3-5,12-13,31H,6-11H2,1-2H3,(H,28,32)(H,24,25,26,27) CH$LINK: CAS 302962-49-8 CH$LINK: INCHIKEY ZBNZXTGUTAYRHI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093162.txt b/BAFG/MSBNK-BAFG-CSL2311093162.txt index 6875a2e77ac..e1bd216c665 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093162.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093162.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1nc(Nc2sc(cn2)C(=O)Nc3c(C)cccc3Cl)cc(n1)N4CCN(CCO)CC4 CH$IUPAC: InChI=1S/C22H26ClN7O2S/c1-14-4-3-5-16(23)20(14)28-21(32)17-13-24-22(33-17)27-18-12-19(26-15(2)25-18)30-8-6-29(7-9-30)10-11-31/h3-5,12-13,31H,6-11H2,1-2H3,(H,28,32)(H,24,25,26,27) CH$LINK: CAS 302962-49-8 CH$LINK: INCHIKEY ZBNZXTGUTAYRHI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093163.txt b/BAFG/MSBNK-BAFG-CSL2311093163.txt index d209a67ac3e..490d7c2a8e7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093163.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093163.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1nc(Nc2sc(cn2)C(=O)Nc3c(C)cccc3Cl)cc(n1)N4CCN(CCO)CC4 CH$IUPAC: InChI=1S/C22H26ClN7O2S/c1-14-4-3-5-16(23)20(14)28-21(32)17-13-24-22(33-17)27-18-12-19(26-15(2)25-18)30-8-6-29(7-9-30)10-11-31/h3-5,12-13,31H,6-11H2,1-2H3,(H,28,32)(H,24,25,26,27) CH$LINK: CAS 302962-49-8 CH$LINK: INCHIKEY ZBNZXTGUTAYRHI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093164.txt b/BAFG/MSBNK-BAFG-CSL2311093164.txt index 5b070ee096d..ee400bd354f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093164.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093164.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1nc(Nc2sc(cn2)C(=O)Nc3c(C)cccc3Cl)cc(n1)N4CCN(CCO)CC4 CH$IUPAC: InChI=1S/C22H26ClN7O2S/c1-14-4-3-5-16(23)20(14)28-21(32)17-13-24-22(33-17)27-18-12-19(26-15(2)25-18)30-8-6-29(7-9-30)10-11-31/h3-5,12-13,31H,6-11H2,1-2H3,(H,28,32)(H,24,25,26,27) CH$LINK: CAS 302962-49-8 CH$LINK: INCHIKEY ZBNZXTGUTAYRHI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093165.txt b/BAFG/MSBNK-BAFG-CSL2311093165.txt index de29b82ad5c..ae781c31123 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093165.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093165.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1nc(Nc2sc(cn2)C(=O)Nc3c(C)cccc3Cl)cc(n1)N4CCN(CCO)CC4 CH$IUPAC: InChI=1S/C22H26ClN7O2S/c1-14-4-3-5-16(23)20(14)28-21(32)17-13-24-22(33-17)27-18-12-19(26-15(2)25-18)30-8-6-29(7-9-30)10-11-31/h3-5,12-13,31H,6-11H2,1-2H3,(H,28,32)(H,24,25,26,27) CH$LINK: CAS 302962-49-8 CH$LINK: INCHIKEY ZBNZXTGUTAYRHI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093166.txt b/BAFG/MSBNK-BAFG-CSL2311093166.txt index a6951c7c84a..db71e832dee 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093166.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093166.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1nc(Nc2sc(cn2)C(=O)Nc3c(C)cccc3Cl)cc(n1)N4CCN(CCO)CC4 CH$IUPAC: InChI=1S/C22H26ClN7O2S/c1-14-4-3-5-16(23)20(14)28-21(32)17-13-24-22(33-17)27-18-12-19(26-15(2)25-18)30-8-6-29(7-9-30)10-11-31/h3-5,12-13,31H,6-11H2,1-2H3,(H,28,32)(H,24,25,26,27) CH$LINK: CAS 302962-49-8 CH$LINK: INCHIKEY ZBNZXTGUTAYRHI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093167.txt b/BAFG/MSBNK-BAFG-CSL2311093167.txt index 83de592f145..44aaae28019 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093167.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093167.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1ccc(C(O)=O)c(O)c1 CH$IUPAC: InChI=1S/C7H7NO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,8H2,(H,10,11) CH$LINK: CAS 65-49-6 CH$LINK: INCHIKEY WUBBRNOQWQTFEX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093168.txt b/BAFG/MSBNK-BAFG-CSL2311093168.txt index cdefbbac00c..802d0e9de47 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093168.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093168.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1ccc(C(O)=O)c(O)c1 CH$IUPAC: InChI=1S/C7H7NO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,8H2,(H,10,11) CH$LINK: CAS 65-49-6 CH$LINK: INCHIKEY WUBBRNOQWQTFEX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093169.txt b/BAFG/MSBNK-BAFG-CSL2311093169.txt index 56541c51b42..e855e1a987f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093169.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093169.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1ccc(C(O)=O)c(O)c1 CH$IUPAC: InChI=1S/C7H7NO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,8H2,(H,10,11) CH$LINK: CAS 65-49-6 CH$LINK: INCHIKEY WUBBRNOQWQTFEX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109317.txt b/BAFG/MSBNK-BAFG-CSL231109317.txt index 04fab489cb2..20a10d1188c 100644 --- a/BAFG/MSBNK-BAFG-CSL231109317.txt +++ b/BAFG/MSBNK-BAFG-CSL231109317.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCC(C(=O)OC)[N+](C)(C)Cc1ccccc1 CH$IUPAC: InChI=1S/C22H38NO2/c1-5-6-7-8-9-10-11-15-18-21(22(24)25-4)23(2,3)19-20-16-13-12-14-17-20/h12-14,16-17,21H,5-11,15,18-19H2,1-4H3/q+1 CH$LINK: CAS 27587-58-2 CH$LINK: INCHIKEY WHJNEXRQUQOSGB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093170.txt b/BAFG/MSBNK-BAFG-CSL2311093170.txt index 5d48816051b..b1050a8f21b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093170.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093170.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1ccc(C(O)=O)c(O)c1 CH$IUPAC: InChI=1S/C7H7NO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,8H2,(H,10,11) CH$LINK: CAS 65-49-6 CH$LINK: INCHIKEY WUBBRNOQWQTFEX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093171.txt b/BAFG/MSBNK-BAFG-CSL2311093171.txt index 503b797be8b..2ed1e7eac53 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093171.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093171.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1ccc(C(O)=O)c(O)c1 CH$IUPAC: InChI=1S/C7H7NO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,8H2,(H,10,11) CH$LINK: CAS 65-49-6 CH$LINK: INCHIKEY WUBBRNOQWQTFEX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093172.txt b/BAFG/MSBNK-BAFG-CSL2311093172.txt index 7002f62b304..60bf53a73f5 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093172.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093172.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1ccc(C(O)=O)c(O)c1 CH$IUPAC: InChI=1S/C7H7NO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,8H2,(H,10,11) CH$LINK: CAS 65-49-6 CH$LINK: INCHIKEY WUBBRNOQWQTFEX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093173.txt b/BAFG/MSBNK-BAFG-CSL2311093173.txt index 3a0d9037b26..96c948806c2 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093173.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093173.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1ccc(C(O)=O)c(O)c1 CH$IUPAC: InChI=1S/C7H7NO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,8H2,(H,10,11) CH$LINK: CAS 65-49-6 CH$LINK: INCHIKEY WUBBRNOQWQTFEX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093174.txt b/BAFG/MSBNK-BAFG-CSL2311093174.txt index 3340a92c10c..cb287571e26 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093174.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093174.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1ccc(C(O)=O)c(O)c1 CH$IUPAC: InChI=1S/C7H7NO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,8H2,(H,10,11) CH$LINK: CAS 65-49-6 CH$LINK: INCHIKEY WUBBRNOQWQTFEX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093175.txt b/BAFG/MSBNK-BAFG-CSL2311093175.txt index ab66bfe88a1..364e810f902 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093175.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093175.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1ccc(C(O)=O)c(O)c1 CH$IUPAC: InChI=1S/C7H7NO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,8H2,(H,10,11) CH$LINK: CAS 65-49-6 CH$LINK: INCHIKEY WUBBRNOQWQTFEX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093176.txt b/BAFG/MSBNK-BAFG-CSL2311093176.txt index 68415c4d804..c024fc422ca 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093176.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093176.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1ccc(C(O)=O)c(O)c1 CH$IUPAC: InChI=1S/C7H7NO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,8H2,(H,10,11) CH$LINK: CAS 65-49-6 CH$LINK: INCHIKEY WUBBRNOQWQTFEX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093177.txt b/BAFG/MSBNK-BAFG-CSL2311093177.txt index d3447cc7370..38a9f0cc9d0 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093177.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093177.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C(=O)NC(=O)c2[nH]cnc12 CH$IUPAC: InChI=1S/C6H6N4O2/c1-10-4-3(7-2-8-4)5(11)9-6(10)12/h2H,1H3,(H,7,8)(H,9,11,12) CH$LINK: CAS 1076-22-8 CH$LINK: INCHIKEY GMSNIKWWOQHZGF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093178.txt b/BAFG/MSBNK-BAFG-CSL2311093178.txt index 5f5aa10afb7..a2c94d359c3 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093178.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093178.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C(=O)NC(=O)c2[nH]cnc12 CH$IUPAC: InChI=1S/C6H6N4O2/c1-10-4-3(7-2-8-4)5(11)9-6(10)12/h2H,1H3,(H,7,8)(H,9,11,12) CH$LINK: CAS 1076-22-8 CH$LINK: INCHIKEY GMSNIKWWOQHZGF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093179.txt b/BAFG/MSBNK-BAFG-CSL2311093179.txt index c3b0b8d8fa1..5176e37c209 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093179.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093179.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C(=O)NC(=O)c2[nH]cnc12 CH$IUPAC: InChI=1S/C6H6N4O2/c1-10-4-3(7-2-8-4)5(11)9-6(10)12/h2H,1H3,(H,7,8)(H,9,11,12) CH$LINK: CAS 1076-22-8 CH$LINK: INCHIKEY GMSNIKWWOQHZGF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109318.txt b/BAFG/MSBNK-BAFG-CSL231109318.txt index 824ac898510..49bd0d9c67a 100644 --- a/BAFG/MSBNK-BAFG-CSL231109318.txt +++ b/BAFG/MSBNK-BAFG-CSL231109318.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCC(C(=O)OC)[N+](C)(C)Cc1ccccc1 CH$IUPAC: InChI=1S/C22H38NO2/c1-5-6-7-8-9-10-11-15-18-21(22(24)25-4)23(2,3)19-20-16-13-12-14-17-20/h12-14,16-17,21H,5-11,15,18-19H2,1-4H3/q+1 CH$LINK: CAS 27587-58-2 CH$LINK: INCHIKEY WHJNEXRQUQOSGB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093180.txt b/BAFG/MSBNK-BAFG-CSL2311093180.txt index 7560252cab0..60f9439f40e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093180.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093180.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C(=O)NC(=O)c2[nH]cnc12 CH$IUPAC: InChI=1S/C6H6N4O2/c1-10-4-3(7-2-8-4)5(11)9-6(10)12/h2H,1H3,(H,7,8)(H,9,11,12) CH$LINK: CAS 1076-22-8 CH$LINK: INCHIKEY GMSNIKWWOQHZGF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093181.txt b/BAFG/MSBNK-BAFG-CSL2311093181.txt index 289650841e1..14531600313 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093181.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093181.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C(=O)NC(=O)c2[nH]cnc12 CH$IUPAC: InChI=1S/C6H6N4O2/c1-10-4-3(7-2-8-4)5(11)9-6(10)12/h2H,1H3,(H,7,8)(H,9,11,12) CH$LINK: CAS 1076-22-8 CH$LINK: INCHIKEY GMSNIKWWOQHZGF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093182.txt b/BAFG/MSBNK-BAFG-CSL2311093182.txt index 3af6a73251f..6c891e92f01 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093182.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093182.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C(=O)NC(=O)c2[nH]cnc12 CH$IUPAC: InChI=1S/C6H6N4O2/c1-10-4-3(7-2-8-4)5(11)9-6(10)12/h2H,1H3,(H,7,8)(H,9,11,12) CH$LINK: CAS 1076-22-8 CH$LINK: INCHIKEY GMSNIKWWOQHZGF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093183.txt b/BAFG/MSBNK-BAFG-CSL2311093183.txt index ba88dd2b930..8e3dc9ac09a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093183.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093183.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=C(C=C(C=C1)/C(=C/C(=O)N2CCOCC2)/C3=CC=C(C=C3)Cl)OC CH$IUPAC: InChI=1S/C21H22ClNO4/c1-25-19-8-5-16(13-20(19)26-2)18(15-3-6-17(22)7-4-15)14-21(24)23-9-11-27-12-10-23/h3-8,13-14H,9-12H2,1-2H3/b18-14+ CH$LINK: CAS 110488-70-5 CH$LINK: INCHIKEY QNBTYORWCCMPQP-NBVRZTHBSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093184.txt b/BAFG/MSBNK-BAFG-CSL2311093184.txt index f69e961c6fc..66100bf6aa6 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093184.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093184.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=C(C=C(C=C1)/C(=C/C(=O)N2CCOCC2)/C3=CC=C(C=C3)Cl)OC CH$IUPAC: InChI=1S/C21H22ClNO4/c1-25-19-8-5-16(13-20(19)26-2)18(15-3-6-17(22)7-4-15)14-21(24)23-9-11-27-12-10-23/h3-8,13-14H,9-12H2,1-2H3/b18-14+ CH$LINK: CAS 110488-70-5 CH$LINK: INCHIKEY QNBTYORWCCMPQP-NBVRZTHBSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093185.txt b/BAFG/MSBNK-BAFG-CSL2311093185.txt index bc4376192d9..f5389f60acd 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093185.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093185.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=C(C=C(C=C1)/C(=C/C(=O)N2CCOCC2)/C3=CC=C(C=C3)Cl)OC CH$IUPAC: InChI=1S/C21H22ClNO4/c1-25-19-8-5-16(13-20(19)26-2)18(15-3-6-17(22)7-4-15)14-21(24)23-9-11-27-12-10-23/h3-8,13-14H,9-12H2,1-2H3/b18-14+ CH$LINK: CAS 110488-70-5 CH$LINK: INCHIKEY QNBTYORWCCMPQP-NBVRZTHBSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093186.txt b/BAFG/MSBNK-BAFG-CSL2311093186.txt index f1a4ae45d8f..cc9c9d929e0 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093186.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093186.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=C(C=C(C=C1)/C(=C/C(=O)N2CCOCC2)/C3=CC=C(C=C3)Cl)OC CH$IUPAC: InChI=1S/C21H22ClNO4/c1-25-19-8-5-16(13-20(19)26-2)18(15-3-6-17(22)7-4-15)14-21(24)23-9-11-27-12-10-23/h3-8,13-14H,9-12H2,1-2H3/b18-14+ CH$LINK: CAS 110488-70-5 CH$LINK: INCHIKEY QNBTYORWCCMPQP-NBVRZTHBSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093187.txt b/BAFG/MSBNK-BAFG-CSL2311093187.txt index d9caa3b9d99..d818ff97f07 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093187.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093187.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=C(C=C(C=C1)/C(=C/C(=O)N2CCOCC2)/C3=CC=C(C=C3)Cl)OC CH$IUPAC: InChI=1S/C21H22ClNO4/c1-25-19-8-5-16(13-20(19)26-2)18(15-3-6-17(22)7-4-15)14-21(24)23-9-11-27-12-10-23/h3-8,13-14H,9-12H2,1-2H3/b18-14+ CH$LINK: CAS 110488-70-5 CH$LINK: INCHIKEY QNBTYORWCCMPQP-NBVRZTHBSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093188.txt b/BAFG/MSBNK-BAFG-CSL2311093188.txt index a635d9d71f9..4c10f1ce886 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093188.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093188.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=C(C=C(C=C1)/C(=C/C(=O)N2CCOCC2)/C3=CC=C(C=C3)Cl)OC CH$IUPAC: InChI=1S/C21H22ClNO4/c1-25-19-8-5-16(13-20(19)26-2)18(15-3-6-17(22)7-4-15)14-21(24)23-9-11-27-12-10-23/h3-8,13-14H,9-12H2,1-2H3/b18-14+ CH$LINK: CAS 110488-70-5 CH$LINK: INCHIKEY QNBTYORWCCMPQP-NBVRZTHBSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093189.txt b/BAFG/MSBNK-BAFG-CSL2311093189.txt index 725eaec34e5..506a91c5443 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093189.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093189.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=C(C=C(C=C1)/C(=C/C(=O)N2CCOCC2)/C3=CC=C(C=C3)Cl)OC CH$IUPAC: InChI=1S/C21H22ClNO4/c1-25-19-8-5-16(13-20(19)26-2)18(15-3-6-17(22)7-4-15)14-21(24)23-9-11-27-12-10-23/h3-8,13-14H,9-12H2,1-2H3/b18-14+ CH$LINK: CAS 110488-70-5 CH$LINK: INCHIKEY QNBTYORWCCMPQP-NBVRZTHBSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109319.txt b/BAFG/MSBNK-BAFG-CSL231109319.txt index c9b42b33d1c..d0102f60053 100644 --- a/BAFG/MSBNK-BAFG-CSL231109319.txt +++ b/BAFG/MSBNK-BAFG-CSL231109319.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCC(C(=O)OC)[N+](C)(C)Cc1ccccc1 CH$IUPAC: InChI=1S/C22H38NO2/c1-5-6-7-8-9-10-11-15-18-21(22(24)25-4)23(2,3)19-20-16-13-12-14-17-20/h12-14,16-17,21H,5-11,15,18-19H2,1-4H3/q+1 CH$LINK: CAS 27587-58-2 CH$LINK: INCHIKEY WHJNEXRQUQOSGB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093190.txt b/BAFG/MSBNK-BAFG-CSL2311093190.txt index bd4c51b3df8..23c97893cfc 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093190.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093190.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=C(C=C(C=C1)/C(=C/C(=O)N2CCOCC2)/C3=CC=C(C=C3)Cl)OC CH$IUPAC: InChI=1S/C21H22ClNO4/c1-25-19-8-5-16(13-20(19)26-2)18(15-3-6-17(22)7-4-15)14-21(24)23-9-11-27-12-10-23/h3-8,13-14H,9-12H2,1-2H3/b18-14+ CH$LINK: CAS 110488-70-5 CH$LINK: INCHIKEY QNBTYORWCCMPQP-NBVRZTHBSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093191.txt b/BAFG/MSBNK-BAFG-CSL2311093191.txt index acb4029c6f4..c51a1854b3f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093191.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093191.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=C(C=C(C=C1)/C(=C/C(=O)N2CCOCC2)/C3=CC=C(C=C3)Cl)OC CH$IUPAC: InChI=1S/C21H22ClNO4/c1-25-19-8-5-16(13-20(19)26-2)18(15-3-6-17(22)7-4-15)14-21(24)23-9-11-27-12-10-23/h3-8,13-14H,9-12H2,1-2H3/b18-14+ CH$LINK: CAS 110488-70-5 CH$LINK: INCHIKEY QNBTYORWCCMPQP-NBVRZTHBSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093192.txt b/BAFG/MSBNK-BAFG-CSL2311093192.txt index 8478d6aa44b..8ff35feb80f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093192.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093192.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=C(C=C(C=C1)/C(=C/C(=O)N2CCOCC2)/C3=CC=C(C=C3)Cl)OC CH$IUPAC: InChI=1S/C21H22ClNO4/c1-25-19-8-5-16(13-20(19)26-2)18(15-3-6-17(22)7-4-15)14-21(24)23-9-11-27-12-10-23/h3-8,13-14H,9-12H2,1-2H3/b18-14+ CH$LINK: CAS 110488-70-5 CH$LINK: INCHIKEY QNBTYORWCCMPQP-NBVRZTHBSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093193.txt b/BAFG/MSBNK-BAFG-CSL2311093193.txt index cb49c364dd4..fc0454b0228 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093193.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093193.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=C(C=C(C=C1)/C(=C/C(=O)N2CCOCC2)/C3=CC=C(C=C3)Cl)OC CH$IUPAC: InChI=1S/C21H22ClNO4/c1-25-19-8-5-16(13-20(19)26-2)18(15-3-6-17(22)7-4-15)14-21(24)23-9-11-27-12-10-23/h3-8,13-14H,9-12H2,1-2H3/b18-14+ CH$LINK: CAS 110488-70-5 CH$LINK: INCHIKEY QNBTYORWCCMPQP-NBVRZTHBSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093194.txt b/BAFG/MSBNK-BAFG-CSL2311093194.txt index c1b75c80661..18c2264ba1f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093194.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093194.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=C(C=C(C=C1)/C(=C/C(=O)N2CCOCC2)/C3=CC=C(C=C3)Cl)OC CH$IUPAC: InChI=1S/C21H22ClNO4/c1-25-19-8-5-16(13-20(19)26-2)18(15-3-6-17(22)7-4-15)14-21(24)23-9-11-27-12-10-23/h3-8,13-14H,9-12H2,1-2H3/b18-14+ CH$LINK: CAS 110488-70-5 CH$LINK: INCHIKEY QNBTYORWCCMPQP-NBVRZTHBSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093195.txt b/BAFG/MSBNK-BAFG-CSL2311093195.txt index 4599cdf0624..e5be09dd267 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093195.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093195.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=C(C=C(C=C1)/C(=C/C(=O)N2CCOCC2)/C3=CC=C(C=C3)Cl)OC CH$IUPAC: InChI=1S/C21H22ClNO4/c1-25-19-8-5-16(13-20(19)26-2)18(15-3-6-17(22)7-4-15)14-21(24)23-9-11-27-12-10-23/h3-8,13-14H,9-12H2,1-2H3/b18-14+ CH$LINK: CAS 110488-70-5 CH$LINK: INCHIKEY QNBTYORWCCMPQP-NBVRZTHBSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093196.txt b/BAFG/MSBNK-BAFG-CSL2311093196.txt index ced85469c76..fd329583f52 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093196.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093196.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=C(C=C(C=C1)/C(=C/C(=O)N2CCOCC2)/C3=CC=C(C=C3)Cl)OC CH$IUPAC: InChI=1S/C21H22ClNO4/c1-25-19-8-5-16(13-20(19)26-2)18(15-3-6-17(22)7-4-15)14-21(24)23-9-11-27-12-10-23/h3-8,13-14H,9-12H2,1-2H3/b18-14+ CH$LINK: CAS 110488-70-5 CH$LINK: INCHIKEY QNBTYORWCCMPQP-NBVRZTHBSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093197.txt b/BAFG/MSBNK-BAFG-CSL2311093197.txt index 6c3b3247c01..5e050ef2a16 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093197.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093197.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=C(C=C(C=C1)/C(=C/C(=O)N2CCOCC2)/C3=CC=C(C=C3)Cl)OC CH$IUPAC: InChI=1S/C21H22ClNO4/c1-25-19-8-5-16(13-20(19)26-2)18(15-3-6-17(22)7-4-15)14-21(24)23-9-11-27-12-10-23/h3-8,13-14H,9-12H2,1-2H3/b18-14+ CH$LINK: CAS 110488-70-5 CH$LINK: INCHIKEY QNBTYORWCCMPQP-NBVRZTHBSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093198.txt b/BAFG/MSBNK-BAFG-CSL2311093198.txt index 6bb052f5b41..ed28a30f878 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093198.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093198.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=C(C=C(C=C1)/C(=C/C(=O)N2CCOCC2)/C3=CC=C(C=C3)Cl)OC CH$IUPAC: InChI=1S/C21H22ClNO4/c1-25-19-8-5-16(13-20(19)26-2)18(15-3-6-17(22)7-4-15)14-21(24)23-9-11-27-12-10-23/h3-8,13-14H,9-12H2,1-2H3/b18-14+ CH$LINK: CAS 110488-70-5 CH$LINK: INCHIKEY QNBTYORWCCMPQP-NBVRZTHBSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093199.txt b/BAFG/MSBNK-BAFG-CSL2311093199.txt index b5f14c61d2f..f6965864df7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093199.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093199.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)Nc1[nH]c2ccccc2n1 CH$IUPAC: InChI=1S/C9H9N3O2/c1-14-9(13)12-8-10-6-4-2-3-5-7(6)11-8/h2-5H,1H3,(H2,10,11,12,13) CH$LINK: CAS 10605-21-7 CH$LINK: INCHIKEY TWFZGCMQGLPBSX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004711; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; 2-benzimidazolylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23110932.txt b/BAFG/MSBNK-BAFG-CSL23110932.txt index 1b46baab862..784c7ffd6db 100644 --- a/BAFG/MSBNK-BAFG-CSL23110932.txt +++ b/BAFG/MSBNK-BAFG-CSL23110932.txt @@ -14,6 +14,7 @@ CH$SMILES: O=C(C[N+](C)(CC1=CC=CC=C1)C)NCCCCCCCCCCCCCCCC CH$IUPAC: InChI=1S/C27H48N2O/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-28-27(30)25-29(2,3)24-26-21-18-17-19-22-26/h17-19,21-22H,4-16,20,23-25H2,1-3H3/p+1 CH$LINK: CAS 194874-48-1 CH$LINK: INCHIKEY JPYMIDLPHIHRNY-UHFFFAOYSA-O +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109320.txt b/BAFG/MSBNK-BAFG-CSL231109320.txt index 800688459df..15c7fe761bc 100644 --- a/BAFG/MSBNK-BAFG-CSL231109320.txt +++ b/BAFG/MSBNK-BAFG-CSL231109320.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCC(C(=O)OC)[N+](C)(C)Cc1ccccc1 CH$IUPAC: InChI=1S/C22H38NO2/c1-5-6-7-8-9-10-11-15-18-21(22(24)25-4)23(2,3)19-20-16-13-12-14-17-20/h12-14,16-17,21H,5-11,15,18-19H2,1-4H3/q+1 CH$LINK: CAS 27587-58-2 CH$LINK: INCHIKEY WHJNEXRQUQOSGB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093200.txt b/BAFG/MSBNK-BAFG-CSL2311093200.txt index 8685793b8e2..39acfe99714 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093200.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093200.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)Nc1[nH]c2ccccc2n1 CH$IUPAC: InChI=1S/C9H9N3O2/c1-14-9(13)12-8-10-6-4-2-3-5-7(6)11-8/h2-5H,1H3,(H2,10,11,12,13) CH$LINK: CAS 10605-21-7 CH$LINK: INCHIKEY TWFZGCMQGLPBSX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004711; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; 2-benzimidazolylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093201.txt b/BAFG/MSBNK-BAFG-CSL2311093201.txt index 66a027fcbde..27651b16d9a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093201.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093201.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)Nc1[nH]c2ccccc2n1 CH$IUPAC: InChI=1S/C9H9N3O2/c1-14-9(13)12-8-10-6-4-2-3-5-7(6)11-8/h2-5H,1H3,(H2,10,11,12,13) CH$LINK: CAS 10605-21-7 CH$LINK: INCHIKEY TWFZGCMQGLPBSX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004711; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; 2-benzimidazolylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093202.txt b/BAFG/MSBNK-BAFG-CSL2311093202.txt index 3061d9e8d16..0895767a22a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093202.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093202.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)Nc1[nH]c2ccccc2n1 CH$IUPAC: InChI=1S/C9H9N3O2/c1-14-9(13)12-8-10-6-4-2-3-5-7(6)11-8/h2-5H,1H3,(H2,10,11,12,13) CH$LINK: CAS 10605-21-7 CH$LINK: INCHIKEY TWFZGCMQGLPBSX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004711; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; 2-benzimidazolylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093203.txt b/BAFG/MSBNK-BAFG-CSL2311093203.txt index eed4f2fae1f..ae8ffa5d6b9 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093203.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093203.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)Nc1[nH]c2ccccc2n1 CH$IUPAC: InChI=1S/C9H9N3O2/c1-14-9(13)12-8-10-6-4-2-3-5-7(6)11-8/h2-5H,1H3,(H2,10,11,12,13) CH$LINK: CAS 10605-21-7 CH$LINK: INCHIKEY TWFZGCMQGLPBSX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004711; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; 2-benzimidazolylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093204.txt b/BAFG/MSBNK-BAFG-CSL2311093204.txt index 41a86bb2e4d..eaf7f5bb146 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093204.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093204.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)Nc1[nH]c2ccccc2n1 CH$IUPAC: InChI=1S/C9H9N3O2/c1-14-9(13)12-8-10-6-4-2-3-5-7(6)11-8/h2-5H,1H3,(H2,10,11,12,13) CH$LINK: CAS 10605-21-7 CH$LINK: INCHIKEY TWFZGCMQGLPBSX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004711; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; 2-benzimidazolylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093205.txt b/BAFG/MSBNK-BAFG-CSL2311093205.txt index 3f66d1f8e95..b601851b63b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093205.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093205.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)Nc1[nH]c2ccccc2n1 CH$IUPAC: InChI=1S/C9H9N3O2/c1-14-9(13)12-8-10-6-4-2-3-5-7(6)11-8/h2-5H,1H3,(H2,10,11,12,13) CH$LINK: CAS 10605-21-7 CH$LINK: INCHIKEY TWFZGCMQGLPBSX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004711; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; 2-benzimidazolylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093206.txt b/BAFG/MSBNK-BAFG-CSL2311093206.txt index e9c27ce6236..9403446c282 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093206.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093206.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)Nc1[nH]c2ccccc2n1 CH$IUPAC: InChI=1S/C9H9N3O2/c1-14-9(13)12-8-10-6-4-2-3-5-7(6)11-8/h2-5H,1H3,(H2,10,11,12,13) CH$LINK: CAS 10605-21-7 CH$LINK: INCHIKEY TWFZGCMQGLPBSX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004711; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; 2-benzimidazolylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093207.txt b/BAFG/MSBNK-BAFG-CSL2311093207.txt index 1a20164734c..96a4753ea10 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093207.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093207.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)Nc1[nH]c2ccccc2n1 CH$IUPAC: InChI=1S/C9H9N3O2/c1-14-9(13)12-8-10-6-4-2-3-5-7(6)11-8/h2-5H,1H3,(H2,10,11,12,13) CH$LINK: CAS 10605-21-7 CH$LINK: INCHIKEY TWFZGCMQGLPBSX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004711; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; 2-benzimidazolylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093208.txt b/BAFG/MSBNK-BAFG-CSL2311093208.txt index 8557fd2425c..faf79ce08f9 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093208.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093208.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)Nc1[nH]c2ccccc2n1 CH$IUPAC: InChI=1S/C9H9N3O2/c1-14-9(13)12-8-10-6-4-2-3-5-7(6)11-8/h2-5H,1H3,(H2,10,11,12,13) CH$LINK: CAS 10605-21-7 CH$LINK: INCHIKEY TWFZGCMQGLPBSX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004711; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; 2-benzimidazolylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093209.txt b/BAFG/MSBNK-BAFG-CSL2311093209.txt index bec875872f1..bf7b4c5b1d3 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093209.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093209.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)Nc1[nH]c2ccccc2n1 CH$IUPAC: InChI=1S/C9H9N3O2/c1-14-9(13)12-8-10-6-4-2-3-5-7(6)11-8/h2-5H,1H3,(H2,10,11,12,13) CH$LINK: CAS 10605-21-7 CH$LINK: INCHIKEY TWFZGCMQGLPBSX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004711; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; 2-benzimidazolylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109321.txt b/BAFG/MSBNK-BAFG-CSL231109321.txt index 113ada512b3..cc7dd8333e9 100644 --- a/BAFG/MSBNK-BAFG-CSL231109321.txt +++ b/BAFG/MSBNK-BAFG-CSL231109321.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCC(C(=O)OC)[N+](C)(C)Cc1ccccc1 CH$IUPAC: InChI=1S/C22H38NO2/c1-5-6-7-8-9-10-11-15-18-21(22(24)25-4)23(2,3)19-20-16-13-12-14-17-20/h12-14,16-17,21H,5-11,15,18-19H2,1-4H3/q+1 CH$LINK: CAS 27587-58-2 CH$LINK: INCHIKEY WHJNEXRQUQOSGB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093210.txt b/BAFG/MSBNK-BAFG-CSL2311093210.txt index 5e1aecbb468..b61feae46e1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093210.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093210.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)Nc1[nH]c2ccccc2n1 CH$IUPAC: InChI=1S/C9H9N3O2/c1-14-9(13)12-8-10-6-4-2-3-5-7(6)11-8/h2-5H,1H3,(H2,10,11,12,13) CH$LINK: CAS 10605-21-7 CH$LINK: INCHIKEY TWFZGCMQGLPBSX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004711; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; 2-benzimidazolylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093211.txt b/BAFG/MSBNK-BAFG-CSL2311093211.txt index 4a9c809bebe..10e6c4234c3 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093211.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093211.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)Nc1[nH]c2ccccc2n1 CH$IUPAC: InChI=1S/C9H9N3O2/c1-14-9(13)12-8-10-6-4-2-3-5-7(6)11-8/h2-5H,1H3,(H2,10,11,12,13) CH$LINK: CAS 10605-21-7 CH$LINK: INCHIKEY TWFZGCMQGLPBSX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004711; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; 2-benzimidazolylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093212.txt b/BAFG/MSBNK-BAFG-CSL2311093212.txt index d36f3b5d098..c70bbf85e6c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093212.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093212.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)Nc1[nH]c2ccccc2n1 CH$IUPAC: InChI=1S/C9H9N3O2/c1-14-9(13)12-8-10-6-4-2-3-5-7(6)11-8/h2-5H,1H3,(H2,10,11,12,13) CH$LINK: CAS 10605-21-7 CH$LINK: INCHIKEY TWFZGCMQGLPBSX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004711; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; 2-benzimidazolylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093213.txt b/BAFG/MSBNK-BAFG-CSL2311093213.txt index e8e5effeeb9..d6dc07c1889 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093213.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093213.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)Nc1[nH]c2ccccc2n1 CH$IUPAC: InChI=1S/C9H9N3O2/c1-14-9(13)12-8-10-6-4-2-3-5-7(6)11-8/h2-5H,1H3,(H2,10,11,12,13) CH$LINK: CAS 10605-21-7 CH$LINK: INCHIKEY TWFZGCMQGLPBSX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004711; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; 2-benzimidazolylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093214.txt b/BAFG/MSBNK-BAFG-CSL2311093214.txt index 6ccebd61d46..e9149f8772f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093214.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093214.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)Nc1[nH]c2ccccc2n1 CH$IUPAC: InChI=1S/C9H9N3O2/c1-14-9(13)12-8-10-6-4-2-3-5-7(6)11-8/h2-5H,1H3,(H2,10,11,12,13) CH$LINK: CAS 10605-21-7 CH$LINK: INCHIKEY TWFZGCMQGLPBSX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004711; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; 2-benzimidazolylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093215.txt b/BAFG/MSBNK-BAFG-CSL2311093215.txt index f31e7ff25f6..39ebda346b4 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093215.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093215.txt @@ -15,6 +15,7 @@ CH$SMILES: NC(Cc1ccc(O)cc1)C(O)=O CH$IUPAC: InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13) CH$LINK: CAS 60-18-4 CH$LINK: INCHIKEY OUYCCCASQSFEME-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093216.txt b/BAFG/MSBNK-BAFG-CSL2311093216.txt index b0a50ef5968..b6cbddea87a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093216.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093216.txt @@ -15,6 +15,7 @@ CH$SMILES: NC(Cc1ccc(O)cc1)C(O)=O CH$IUPAC: InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13) CH$LINK: CAS 60-18-4 CH$LINK: INCHIKEY OUYCCCASQSFEME-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093217.txt b/BAFG/MSBNK-BAFG-CSL2311093217.txt index 94c9e6fe244..9d167f2725a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093217.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093217.txt @@ -15,6 +15,7 @@ CH$SMILES: NC(Cc1ccc(O)cc1)C(O)=O CH$IUPAC: InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13) CH$LINK: CAS 60-18-4 CH$LINK: INCHIKEY OUYCCCASQSFEME-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093218.txt b/BAFG/MSBNK-BAFG-CSL2311093218.txt index e0cb7cf7a38..71c12f188ac 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093218.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093218.txt @@ -15,6 +15,7 @@ CH$SMILES: NC(Cc1ccc(O)cc1)C(O)=O CH$IUPAC: InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13) CH$LINK: CAS 60-18-4 CH$LINK: INCHIKEY OUYCCCASQSFEME-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093219.txt b/BAFG/MSBNK-BAFG-CSL2311093219.txt index 3c4aa0be7cc..06ad7ffc346 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093219.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093219.txt @@ -15,6 +15,7 @@ CH$SMILES: NC(Cc1ccc(O)cc1)C(O)=O CH$IUPAC: InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13) CH$LINK: CAS 60-18-4 CH$LINK: INCHIKEY OUYCCCASQSFEME-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109322.txt b/BAFG/MSBNK-BAFG-CSL231109322.txt index cf6ee7fe19a..317e2a7d32c 100644 --- a/BAFG/MSBNK-BAFG-CSL231109322.txt +++ b/BAFG/MSBNK-BAFG-CSL231109322.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCC(C(=O)OC)[N+](C)(C)Cc1ccccc1 CH$IUPAC: InChI=1S/C22H38NO2/c1-5-6-7-8-9-10-11-15-18-21(22(24)25-4)23(2,3)19-20-16-13-12-14-17-20/h12-14,16-17,21H,5-11,15,18-19H2,1-4H3/q+1 CH$LINK: CAS 27587-58-2 CH$LINK: INCHIKEY WHJNEXRQUQOSGB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093220.txt b/BAFG/MSBNK-BAFG-CSL2311093220.txt index eba68867bc2..90853f6f11b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093220.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093220.txt @@ -15,6 +15,7 @@ CH$SMILES: NC(Cc1ccc(O)cc1)C(O)=O CH$IUPAC: InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13) CH$LINK: CAS 60-18-4 CH$LINK: INCHIKEY OUYCCCASQSFEME-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093221.txt b/BAFG/MSBNK-BAFG-CSL2311093221.txt index 74ce9073dc2..961a3c459e3 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093221.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093221.txt @@ -15,6 +15,7 @@ CH$SMILES: NC(Cc1ccc(O)cc1)C(O)=O CH$IUPAC: InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13) CH$LINK: CAS 60-18-4 CH$LINK: INCHIKEY OUYCCCASQSFEME-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093222.txt b/BAFG/MSBNK-BAFG-CSL2311093222.txt index 46743dbeb23..aaf3a5661b7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093222.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093222.txt @@ -15,6 +15,7 @@ CH$SMILES: NC(Cc1ccc(O)cc1)C(O)=O CH$IUPAC: InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13) CH$LINK: CAS 60-18-4 CH$LINK: INCHIKEY OUYCCCASQSFEME-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093223.txt b/BAFG/MSBNK-BAFG-CSL2311093223.txt index bfc05ef692c..9be3b5cebf3 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093223.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093223.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C(=O)Nc1ccc(Oc2ccc(Cl)cc2)cc1 CH$IUPAC: InChI=1S/C15H15ClN2O2/c1-18(2)15(19)17-12-5-9-14(10-6-12)20-13-7-3-11(16)4-8-13/h3-10H,1-2H3,(H,17,19) CH$LINK: CAS 1982-47-4 CH$LINK: INCHIKEY IVUXTESCPZUGJC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004155; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093224.txt b/BAFG/MSBNK-BAFG-CSL2311093224.txt index f3e42a162b2..05673952425 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093224.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093224.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C(=O)Nc1ccc(Oc2ccc(Cl)cc2)cc1 CH$IUPAC: InChI=1S/C15H15ClN2O2/c1-18(2)15(19)17-12-5-9-14(10-6-12)20-13-7-3-11(16)4-8-13/h3-10H,1-2H3,(H,17,19) CH$LINK: CAS 1982-47-4 CH$LINK: INCHIKEY IVUXTESCPZUGJC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004155; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093225.txt b/BAFG/MSBNK-BAFG-CSL2311093225.txt index 55649877664..7132f7e3412 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093225.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093225.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C(=O)Nc1ccc(Oc2ccc(Cl)cc2)cc1 CH$IUPAC: InChI=1S/C15H15ClN2O2/c1-18(2)15(19)17-12-5-9-14(10-6-12)20-13-7-3-11(16)4-8-13/h3-10H,1-2H3,(H,17,19) CH$LINK: CAS 1982-47-4 CH$LINK: INCHIKEY IVUXTESCPZUGJC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004155; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093226.txt b/BAFG/MSBNK-BAFG-CSL2311093226.txt index 9085e0b58db..9bd9c0e8fa7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093226.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093226.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C(=O)Nc1ccc(Oc2ccc(Cl)cc2)cc1 CH$IUPAC: InChI=1S/C15H15ClN2O2/c1-18(2)15(19)17-12-5-9-14(10-6-12)20-13-7-3-11(16)4-8-13/h3-10H,1-2H3,(H,17,19) CH$LINK: CAS 1982-47-4 CH$LINK: INCHIKEY IVUXTESCPZUGJC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004155; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093227.txt b/BAFG/MSBNK-BAFG-CSL2311093227.txt index 18201a365e6..cdc2f1e32ff 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093227.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093227.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C(=O)Nc1ccc(Oc2ccc(Cl)cc2)cc1 CH$IUPAC: InChI=1S/C15H15ClN2O2/c1-18(2)15(19)17-12-5-9-14(10-6-12)20-13-7-3-11(16)4-8-13/h3-10H,1-2H3,(H,17,19) CH$LINK: CAS 1982-47-4 CH$LINK: INCHIKEY IVUXTESCPZUGJC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004155; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093228.txt b/BAFG/MSBNK-BAFG-CSL2311093228.txt index cdc5ed90f67..de1184d3c94 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093228.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093228.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C(=O)Nc1ccc(Oc2ccc(Cl)cc2)cc1 CH$IUPAC: InChI=1S/C15H15ClN2O2/c1-18(2)15(19)17-12-5-9-14(10-6-12)20-13-7-3-11(16)4-8-13/h3-10H,1-2H3,(H,17,19) CH$LINK: CAS 1982-47-4 CH$LINK: INCHIKEY IVUXTESCPZUGJC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004155; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093229.txt b/BAFG/MSBNK-BAFG-CSL2311093229.txt index a24a323866f..6e079129055 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093229.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093229.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C(=O)Nc1ccc(Oc2ccc(Cl)cc2)cc1 CH$IUPAC: InChI=1S/C15H15ClN2O2/c1-18(2)15(19)17-12-5-9-14(10-6-12)20-13-7-3-11(16)4-8-13/h3-10H,1-2H3,(H,17,19) CH$LINK: CAS 1982-47-4 CH$LINK: INCHIKEY IVUXTESCPZUGJC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004155; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109323.txt b/BAFG/MSBNK-BAFG-CSL231109323.txt index 2f6ee5cbd60..6bca0a0ee3b 100644 --- a/BAFG/MSBNK-BAFG-CSL231109323.txt +++ b/BAFG/MSBNK-BAFG-CSL231109323.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCC(C(=O)OC)[N+](C)(C)Cc1ccccc1 CH$IUPAC: InChI=1S/C22H38NO2/c1-5-6-7-8-9-10-11-15-18-21(22(24)25-4)23(2,3)19-20-16-13-12-14-17-20/h12-14,16-17,21H,5-11,15,18-19H2,1-4H3/q+1 CH$LINK: CAS 27587-58-2 CH$LINK: INCHIKEY WHJNEXRQUQOSGB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093230.txt b/BAFG/MSBNK-BAFG-CSL2311093230.txt index 6bdd8f69e15..7c13a945a0f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093230.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093230.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C(=O)Nc1ccc(Oc2ccc(Cl)cc2)cc1 CH$IUPAC: InChI=1S/C15H15ClN2O2/c1-18(2)15(19)17-12-5-9-14(10-6-12)20-13-7-3-11(16)4-8-13/h3-10H,1-2H3,(H,17,19) CH$LINK: CAS 1982-47-4 CH$LINK: INCHIKEY IVUXTESCPZUGJC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004155; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093231.txt b/BAFG/MSBNK-BAFG-CSL2311093231.txt index eb4c61e0d23..52e3b40a692 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093231.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093231.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C(=O)Nc1ccc(Oc2ccc(Cl)cc2)cc1 CH$IUPAC: InChI=1S/C15H15ClN2O2/c1-18(2)15(19)17-12-5-9-14(10-6-12)20-13-7-3-11(16)4-8-13/h3-10H,1-2H3,(H,17,19) CH$LINK: CAS 1982-47-4 CH$LINK: INCHIKEY IVUXTESCPZUGJC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004155; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093232.txt b/BAFG/MSBNK-BAFG-CSL2311093232.txt index 0800f10932f..35678b556af 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093232.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093232.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C(=O)Nc1ccc(Oc2ccc(Cl)cc2)cc1 CH$IUPAC: InChI=1S/C15H15ClN2O2/c1-18(2)15(19)17-12-5-9-14(10-6-12)20-13-7-3-11(16)4-8-13/h3-10H,1-2H3,(H,17,19) CH$LINK: CAS 1982-47-4 CH$LINK: INCHIKEY IVUXTESCPZUGJC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004155; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093233.txt b/BAFG/MSBNK-BAFG-CSL2311093233.txt index 2de62581510..4be032429e4 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093233.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093233.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C(=O)Nc1ccc(Oc2ccc(Cl)cc2)cc1 CH$IUPAC: InChI=1S/C15H15ClN2O2/c1-18(2)15(19)17-12-5-9-14(10-6-12)20-13-7-3-11(16)4-8-13/h3-10H,1-2H3,(H,17,19) CH$LINK: CAS 1982-47-4 CH$LINK: INCHIKEY IVUXTESCPZUGJC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004155; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093234.txt b/BAFG/MSBNK-BAFG-CSL2311093234.txt index 79c96282e14..04ad5ee9a4c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093234.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093234.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C(=O)Nc1ccc(Oc2ccc(Cl)cc2)cc1 CH$IUPAC: InChI=1S/C15H15ClN2O2/c1-18(2)15(19)17-12-5-9-14(10-6-12)20-13-7-3-11(16)4-8-13/h3-10H,1-2H3,(H,17,19) CH$LINK: CAS 1982-47-4 CH$LINK: INCHIKEY IVUXTESCPZUGJC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004155; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093235.txt b/BAFG/MSBNK-BAFG-CSL2311093235.txt index 6e1c74066ae..b8c68eaa43e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093235.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093235.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C(=O)Nc1ccc(Oc2ccc(Cl)cc2)cc1 CH$IUPAC: InChI=1S/C15H15ClN2O2/c1-18(2)15(19)17-12-5-9-14(10-6-12)20-13-7-3-11(16)4-8-13/h3-10H,1-2H3,(H,17,19) CH$LINK: CAS 1982-47-4 CH$LINK: INCHIKEY IVUXTESCPZUGJC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004155; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093236.txt b/BAFG/MSBNK-BAFG-CSL2311093236.txt index 3cc021eedab..80e1cef38df 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093236.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093236.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C(=O)Nc1ccc(Oc2ccc(Cl)cc2)cc1 CH$IUPAC: InChI=1S/C15H15ClN2O2/c1-18(2)15(19)17-12-5-9-14(10-6-12)20-13-7-3-11(16)4-8-13/h3-10H,1-2H3,(H,17,19) CH$LINK: CAS 1982-47-4 CH$LINK: INCHIKEY IVUXTESCPZUGJC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004155; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093237.txt b/BAFG/MSBNK-BAFG-CSL2311093237.txt index dbe9c812c85..41e007ab1dc 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093237.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093237.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C(=O)Nc1ccc(Oc2ccc(Cl)cc2)cc1 CH$IUPAC: InChI=1S/C15H15ClN2O2/c1-18(2)15(19)17-12-5-9-14(10-6-12)20-13-7-3-11(16)4-8-13/h3-10H,1-2H3,(H,17,19) CH$LINK: CAS 1982-47-4 CH$LINK: INCHIKEY IVUXTESCPZUGJC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004155; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093238.txt b/BAFG/MSBNK-BAFG-CSL2311093238.txt index 2ea43230893..8a605d91431 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093238.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093238.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C(=O)Nc1ccc(Oc2ccc(Cl)cc2)cc1 CH$IUPAC: InChI=1S/C15H15ClN2O2/c1-18(2)15(19)17-12-5-9-14(10-6-12)20-13-7-3-11(16)4-8-13/h3-10H,1-2H3,(H,17,19) CH$LINK: CAS 1982-47-4 CH$LINK: INCHIKEY IVUXTESCPZUGJC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004155; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093239.txt b/BAFG/MSBNK-BAFG-CSL2311093239.txt index 57341cb69ad..3dddbec13eb 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093239.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093239.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cn(cn1)c2cc(NC(=O)c3ccc(C)c(Nc4nccc(n4)c5cccnc5)c3)cc(c2)C(F)(F)F CH$IUPAC: InChI=1S/C28H22F3N7O/c1-17-5-6-19(10-25(17)37-27-33-9-7-24(36-27)20-4-3-8-32-14-20)26(39)35-22-11-21(28(29,30)31)12-23(13-22)38-15-18(2)34-16-38/h3-16H,1-2H3,(H,35,39)(H,33,36,37) CH$LINK: CAS 641571-10-0 CH$LINK: INCHIKEY HHZIURLSWUIHRB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109324.txt b/BAFG/MSBNK-BAFG-CSL231109324.txt index ed401e7bb49..ba989604ad9 100644 --- a/BAFG/MSBNK-BAFG-CSL231109324.txt +++ b/BAFG/MSBNK-BAFG-CSL231109324.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCC(C(=O)OC)[N+](C)(C)Cc1ccccc1 CH$IUPAC: InChI=1S/C22H38NO2/c1-5-6-7-8-9-10-11-15-18-21(22(24)25-4)23(2,3)19-20-16-13-12-14-17-20/h12-14,16-17,21H,5-11,15,18-19H2,1-4H3/q+1 CH$LINK: CAS 27587-58-2 CH$LINK: INCHIKEY WHJNEXRQUQOSGB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093240.txt b/BAFG/MSBNK-BAFG-CSL2311093240.txt index d068519aa92..ad5f44f4914 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093240.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093240.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cn(cn1)c2cc(NC(=O)c3ccc(C)c(Nc4nccc(n4)c5cccnc5)c3)cc(c2)C(F)(F)F CH$IUPAC: InChI=1S/C28H22F3N7O/c1-17-5-6-19(10-25(17)37-27-33-9-7-24(36-27)20-4-3-8-32-14-20)26(39)35-22-11-21(28(29,30)31)12-23(13-22)38-15-18(2)34-16-38/h3-16H,1-2H3,(H,35,39)(H,33,36,37) CH$LINK: CAS 641571-10-0 CH$LINK: INCHIKEY HHZIURLSWUIHRB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093241.txt b/BAFG/MSBNK-BAFG-CSL2311093241.txt index af157cd56ae..8919fca6dd8 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093241.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093241.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cn(cn1)c2cc(NC(=O)c3ccc(C)c(Nc4nccc(n4)c5cccnc5)c3)cc(c2)C(F)(F)F CH$IUPAC: InChI=1S/C28H22F3N7O/c1-17-5-6-19(10-25(17)37-27-33-9-7-24(36-27)20-4-3-8-32-14-20)26(39)35-22-11-21(28(29,30)31)12-23(13-22)38-15-18(2)34-16-38/h3-16H,1-2H3,(H,35,39)(H,33,36,37) CH$LINK: CAS 641571-10-0 CH$LINK: INCHIKEY HHZIURLSWUIHRB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093242.txt b/BAFG/MSBNK-BAFG-CSL2311093242.txt index 96e8d922878..6aa785417f6 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093242.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093242.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cn(cn1)c2cc(NC(=O)c3ccc(C)c(Nc4nccc(n4)c5cccnc5)c3)cc(c2)C(F)(F)F CH$IUPAC: InChI=1S/C28H22F3N7O/c1-17-5-6-19(10-25(17)37-27-33-9-7-24(36-27)20-4-3-8-32-14-20)26(39)35-22-11-21(28(29,30)31)12-23(13-22)38-15-18(2)34-16-38/h3-16H,1-2H3,(H,35,39)(H,33,36,37) CH$LINK: CAS 641571-10-0 CH$LINK: INCHIKEY HHZIURLSWUIHRB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093243.txt b/BAFG/MSBNK-BAFG-CSL2311093243.txt index 6fe20d54c12..44e9dd1d903 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093243.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093243.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cn(cn1)c2cc(NC(=O)c3ccc(C)c(Nc4nccc(n4)c5cccnc5)c3)cc(c2)C(F)(F)F CH$IUPAC: InChI=1S/C28H22F3N7O/c1-17-5-6-19(10-25(17)37-27-33-9-7-24(36-27)20-4-3-8-32-14-20)26(39)35-22-11-21(28(29,30)31)12-23(13-22)38-15-18(2)34-16-38/h3-16H,1-2H3,(H,35,39)(H,33,36,37) CH$LINK: CAS 641571-10-0 CH$LINK: INCHIKEY HHZIURLSWUIHRB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093244.txt b/BAFG/MSBNK-BAFG-CSL2311093244.txt index 5d2b559ef29..1cbc36672e1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093244.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093244.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cn(cn1)c2cc(NC(=O)c3ccc(C)c(Nc4nccc(n4)c5cccnc5)c3)cc(c2)C(F)(F)F CH$IUPAC: InChI=1S/C28H22F3N7O/c1-17-5-6-19(10-25(17)37-27-33-9-7-24(36-27)20-4-3-8-32-14-20)26(39)35-22-11-21(28(29,30)31)12-23(13-22)38-15-18(2)34-16-38/h3-16H,1-2H3,(H,35,39)(H,33,36,37) CH$LINK: CAS 641571-10-0 CH$LINK: INCHIKEY HHZIURLSWUIHRB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093245.txt b/BAFG/MSBNK-BAFG-CSL2311093245.txt index 3e1c16f23d4..e2b2a114612 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093245.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093245.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cn(cn1)c2cc(NC(=O)c3ccc(C)c(Nc4nccc(n4)c5cccnc5)c3)cc(c2)C(F)(F)F CH$IUPAC: InChI=1S/C28H22F3N7O/c1-17-5-6-19(10-25(17)37-27-33-9-7-24(36-27)20-4-3-8-32-14-20)26(39)35-22-11-21(28(29,30)31)12-23(13-22)38-15-18(2)34-16-38/h3-16H,1-2H3,(H,35,39)(H,33,36,37) CH$LINK: CAS 641571-10-0 CH$LINK: INCHIKEY HHZIURLSWUIHRB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093246.txt b/BAFG/MSBNK-BAFG-CSL2311093246.txt index da51e3ec936..10d0ba6128d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093246.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093246.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cn(cn1)c2cc(NC(=O)c3ccc(C)c(Nc4nccc(n4)c5cccnc5)c3)cc(c2)C(F)(F)F CH$IUPAC: InChI=1S/C28H22F3N7O/c1-17-5-6-19(10-25(17)37-27-33-9-7-24(36-27)20-4-3-8-32-14-20)26(39)35-22-11-21(28(29,30)31)12-23(13-22)38-15-18(2)34-16-38/h3-16H,1-2H3,(H,35,39)(H,33,36,37) CH$LINK: CAS 641571-10-0 CH$LINK: INCHIKEY HHZIURLSWUIHRB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093247.txt b/BAFG/MSBNK-BAFG-CSL2311093247.txt index b90bf50fa78..a1f0ef7b56e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093247.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093247.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cn(cn1)c2cc(NC(=O)c3ccc(C)c(Nc4nccc(n4)c5cccnc5)c3)cc(c2)C(F)(F)F CH$IUPAC: InChI=1S/C28H22F3N7O/c1-17-5-6-19(10-25(17)37-27-33-9-7-24(36-27)20-4-3-8-32-14-20)26(39)35-22-11-21(28(29,30)31)12-23(13-22)38-15-18(2)34-16-38/h3-16H,1-2H3,(H,35,39)(H,33,36,37) CH$LINK: CAS 641571-10-0 CH$LINK: INCHIKEY HHZIURLSWUIHRB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093248.txt b/BAFG/MSBNK-BAFG-CSL2311093248.txt index 020dc35f7b0..027090860c5 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093248.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093248.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cn(cn1)c2cc(NC(=O)c3ccc(C)c(Nc4nccc(n4)c5cccnc5)c3)cc(c2)C(F)(F)F CH$IUPAC: InChI=1S/C28H22F3N7O/c1-17-5-6-19(10-25(17)37-27-33-9-7-24(36-27)20-4-3-8-32-14-20)26(39)35-22-11-21(28(29,30)31)12-23(13-22)38-15-18(2)34-16-38/h3-16H,1-2H3,(H,35,39)(H,33,36,37) CH$LINK: CAS 641571-10-0 CH$LINK: INCHIKEY HHZIURLSWUIHRB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093249.txt b/BAFG/MSBNK-BAFG-CSL2311093249.txt index 421de334200..8011e8d63bb 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093249.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093249.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cn(cn1)c2cc(NC(=O)c3ccc(C)c(Nc4nccc(n4)c5cccnc5)c3)cc(c2)C(F)(F)F CH$IUPAC: InChI=1S/C28H22F3N7O/c1-17-5-6-19(10-25(17)37-27-33-9-7-24(36-27)20-4-3-8-32-14-20)26(39)35-22-11-21(28(29,30)31)12-23(13-22)38-15-18(2)34-16-38/h3-16H,1-2H3,(H,35,39)(H,33,36,37) CH$LINK: CAS 641571-10-0 CH$LINK: INCHIKEY HHZIURLSWUIHRB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109325.txt b/BAFG/MSBNK-BAFG-CSL231109325.txt index b5546ff01a2..8b8910c322f 100644 --- a/BAFG/MSBNK-BAFG-CSL231109325.txt +++ b/BAFG/MSBNK-BAFG-CSL231109325.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCC(C(=O)OC)[N+](C)(C)Cc1ccccc1 CH$IUPAC: InChI=1S/C22H38NO2/c1-5-6-7-8-9-10-11-15-18-21(22(24)25-4)23(2,3)19-20-16-13-12-14-17-20/h12-14,16-17,21H,5-11,15,18-19H2,1-4H3/q+1 CH$LINK: CAS 27587-58-2 CH$LINK: INCHIKEY WHJNEXRQUQOSGB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093250.txt b/BAFG/MSBNK-BAFG-CSL2311093250.txt index e4fcd90ce22..81191e7e2f8 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093250.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093250.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cn(cn1)c2cc(NC(=O)c3ccc(C)c(Nc4nccc(n4)c5cccnc5)c3)cc(c2)C(F)(F)F CH$IUPAC: InChI=1S/C28H22F3N7O/c1-17-5-6-19(10-25(17)37-27-33-9-7-24(36-27)20-4-3-8-32-14-20)26(39)35-22-11-21(28(29,30)31)12-23(13-22)38-15-18(2)34-16-38/h3-16H,1-2H3,(H,35,39)(H,33,36,37) CH$LINK: CAS 641571-10-0 CH$LINK: INCHIKEY HHZIURLSWUIHRB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093251.txt b/BAFG/MSBNK-BAFG-CSL2311093251.txt index fabe5fcbf69..9011a46c4a9 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093251.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093251.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cn(cn1)c2cc(NC(=O)c3ccc(C)c(Nc4nccc(n4)c5cccnc5)c3)cc(c2)C(F)(F)F CH$IUPAC: InChI=1S/C28H22F3N7O/c1-17-5-6-19(10-25(17)37-27-33-9-7-24(36-27)20-4-3-8-32-14-20)26(39)35-22-11-21(28(29,30)31)12-23(13-22)38-15-18(2)34-16-38/h3-16H,1-2H3,(H,35,39)(H,33,36,37) CH$LINK: CAS 641571-10-0 CH$LINK: INCHIKEY HHZIURLSWUIHRB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093252.txt b/BAFG/MSBNK-BAFG-CSL2311093252.txt index c184d3afd1d..a5efe92ff59 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093252.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093252.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cn(cn1)c2cc(NC(=O)c3ccc(C)c(Nc4nccc(n4)c5cccnc5)c3)cc(c2)C(F)(F)F CH$IUPAC: InChI=1S/C28H22F3N7O/c1-17-5-6-19(10-25(17)37-27-33-9-7-24(36-27)20-4-3-8-32-14-20)26(39)35-22-11-21(28(29,30)31)12-23(13-22)38-15-18(2)34-16-38/h3-16H,1-2H3,(H,35,39)(H,33,36,37) CH$LINK: CAS 641571-10-0 CH$LINK: INCHIKEY HHZIURLSWUIHRB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093253.txt b/BAFG/MSBNK-BAFG-CSL2311093253.txt index b14ed0b656f..6e0c8951775 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093253.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093253.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cn(cn1)c2cc(NC(=O)c3ccc(C)c(Nc4nccc(n4)c5cccnc5)c3)cc(c2)C(F)(F)F CH$IUPAC: InChI=1S/C28H22F3N7O/c1-17-5-6-19(10-25(17)37-27-33-9-7-24(36-27)20-4-3-8-32-14-20)26(39)35-22-11-21(28(29,30)31)12-23(13-22)38-15-18(2)34-16-38/h3-16H,1-2H3,(H,35,39)(H,33,36,37) CH$LINK: CAS 641571-10-0 CH$LINK: INCHIKEY HHZIURLSWUIHRB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093254.txt b/BAFG/MSBNK-BAFG-CSL2311093254.txt index 75e5b3e3a31..b33092fd35b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093254.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093254.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cn(cn1)c2cc(NC(=O)c3ccc(C)c(Nc4nccc(n4)c5cccnc5)c3)cc(c2)C(F)(F)F CH$IUPAC: InChI=1S/C28H22F3N7O/c1-17-5-6-19(10-25(17)37-27-33-9-7-24(36-27)20-4-3-8-32-14-20)26(39)35-22-11-21(28(29,30)31)12-23(13-22)38-15-18(2)34-16-38/h3-16H,1-2H3,(H,35,39)(H,33,36,37) CH$LINK: CAS 641571-10-0 CH$LINK: INCHIKEY HHZIURLSWUIHRB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093255.txt b/BAFG/MSBNK-BAFG-CSL2311093255.txt index d0e66b92f05..b5bba8bcdd7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093255.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093255.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C(=O)Nc1cccc(c1)C(F)(F)F CH$IUPAC: InChI=1S/C10H11F3N2O/c1-15(2)9(16)14-8-5-3-4-7(6-8)10(11,12)13/h3-6H,1-2H3,(H,14,16) CH$LINK: CAS 2164-17-2 CH$LINK: INCHIKEY RZILCCPWPBTYDO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093256.txt b/BAFG/MSBNK-BAFG-CSL2311093256.txt index 81d3aada435..7d565d04643 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093256.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093256.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C(=O)Nc1cccc(c1)C(F)(F)F CH$IUPAC: InChI=1S/C10H11F3N2O/c1-15(2)9(16)14-8-5-3-4-7(6-8)10(11,12)13/h3-6H,1-2H3,(H,14,16) CH$LINK: CAS 2164-17-2 CH$LINK: INCHIKEY RZILCCPWPBTYDO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093257.txt b/BAFG/MSBNK-BAFG-CSL2311093257.txt index 3c03460f7f2..f3474f69499 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093257.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093257.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C(=O)Nc1cccc(c1)C(F)(F)F CH$IUPAC: InChI=1S/C10H11F3N2O/c1-15(2)9(16)14-8-5-3-4-7(6-8)10(11,12)13/h3-6H,1-2H3,(H,14,16) CH$LINK: CAS 2164-17-2 CH$LINK: INCHIKEY RZILCCPWPBTYDO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093258.txt b/BAFG/MSBNK-BAFG-CSL2311093258.txt index 3fcf2a53423..9be2db06f91 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093258.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093258.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C(=O)Nc1cccc(c1)C(F)(F)F CH$IUPAC: InChI=1S/C10H11F3N2O/c1-15(2)9(16)14-8-5-3-4-7(6-8)10(11,12)13/h3-6H,1-2H3,(H,14,16) CH$LINK: CAS 2164-17-2 CH$LINK: INCHIKEY RZILCCPWPBTYDO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093259.txt b/BAFG/MSBNK-BAFG-CSL2311093259.txt index 01b0549c01a..1cf143a4ab5 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093259.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093259.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C(=O)Nc1cccc(c1)C(F)(F)F CH$IUPAC: InChI=1S/C10H11F3N2O/c1-15(2)9(16)14-8-5-3-4-7(6-8)10(11,12)13/h3-6H,1-2H3,(H,14,16) CH$LINK: CAS 2164-17-2 CH$LINK: INCHIKEY RZILCCPWPBTYDO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109326.txt b/BAFG/MSBNK-BAFG-CSL231109326.txt index 0c091da144f..c910b28c74b 100644 --- a/BAFG/MSBNK-BAFG-CSL231109326.txt +++ b/BAFG/MSBNK-BAFG-CSL231109326.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCC(C(=O)OC)[N+](C)(C)Cc1ccccc1 CH$IUPAC: InChI=1S/C22H38NO2/c1-5-6-7-8-9-10-11-15-18-21(22(24)25-4)23(2,3)19-20-16-13-12-14-17-20/h12-14,16-17,21H,5-11,15,18-19H2,1-4H3/q+1 CH$LINK: CAS 27587-58-2 CH$LINK: INCHIKEY WHJNEXRQUQOSGB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093260.txt b/BAFG/MSBNK-BAFG-CSL2311093260.txt index a11b9c08404..1a0d3d1ab83 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093260.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093260.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C(=O)Nc1cccc(c1)C(F)(F)F CH$IUPAC: InChI=1S/C10H11F3N2O/c1-15(2)9(16)14-8-5-3-4-7(6-8)10(11,12)13/h3-6H,1-2H3,(H,14,16) CH$LINK: CAS 2164-17-2 CH$LINK: INCHIKEY RZILCCPWPBTYDO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093261.txt b/BAFG/MSBNK-BAFG-CSL2311093261.txt index b0e039096d6..c54ffe949a8 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093261.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093261.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C(=O)Nc1cccc(c1)C(F)(F)F CH$IUPAC: InChI=1S/C10H11F3N2O/c1-15(2)9(16)14-8-5-3-4-7(6-8)10(11,12)13/h3-6H,1-2H3,(H,14,16) CH$LINK: CAS 2164-17-2 CH$LINK: INCHIKEY RZILCCPWPBTYDO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093262.txt b/BAFG/MSBNK-BAFG-CSL2311093262.txt index a849014031f..98a4e48bb4e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093262.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093262.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C(=O)Nc1cccc(c1)C(F)(F)F CH$IUPAC: InChI=1S/C10H11F3N2O/c1-15(2)9(16)14-8-5-3-4-7(6-8)10(11,12)13/h3-6H,1-2H3,(H,14,16) CH$LINK: CAS 2164-17-2 CH$LINK: INCHIKEY RZILCCPWPBTYDO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093263.txt b/BAFG/MSBNK-BAFG-CSL2311093263.txt index cade79f9c0d..6312feaf5ba 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093263.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093263.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C(=O)Nc1cccc(c1)C(F)(F)F CH$IUPAC: InChI=1S/C10H11F3N2O/c1-15(2)9(16)14-8-5-3-4-7(6-8)10(11,12)13/h3-6H,1-2H3,(H,14,16) CH$LINK: CAS 2164-17-2 CH$LINK: INCHIKEY RZILCCPWPBTYDO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093264.txt b/BAFG/MSBNK-BAFG-CSL2311093264.txt index 15ee9160d4c..a74c8c99d0c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093264.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093264.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C(=O)Nc1cccc(c1)C(F)(F)F CH$IUPAC: InChI=1S/C10H11F3N2O/c1-15(2)9(16)14-8-5-3-4-7(6-8)10(11,12)13/h3-6H,1-2H3,(H,14,16) CH$LINK: CAS 2164-17-2 CH$LINK: INCHIKEY RZILCCPWPBTYDO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093265.txt b/BAFG/MSBNK-BAFG-CSL2311093265.txt index 1dc7e02e26b..ec9887bd670 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093265.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093265.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C(=O)Nc1cccc(c1)C(F)(F)F CH$IUPAC: InChI=1S/C10H11F3N2O/c1-15(2)9(16)14-8-5-3-4-7(6-8)10(11,12)13/h3-6H,1-2H3,(H,14,16) CH$LINK: CAS 2164-17-2 CH$LINK: INCHIKEY RZILCCPWPBTYDO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093266.txt b/BAFG/MSBNK-BAFG-CSL2311093266.txt index b8287891b50..8afa3f7ebd4 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093266.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093266.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(Cl)cc1C(=O)c2ccccc2 CH$IUPAC: InChI=1S/C13H9ClO2/c14-10-6-7-12(15)11(8-10)13(16)9-4-2-1-3-5-9/h1-8,15H CH$LINK: CAS 85-19-8 CH$LINK: INCHIKEY OMWSZDODENFLSV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093267.txt b/BAFG/MSBNK-BAFG-CSL2311093267.txt index 3e5d4d8a6a0..33f16440a53 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093267.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093267.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(Cl)cc1C(=O)c2ccccc2 CH$IUPAC: InChI=1S/C13H9ClO2/c14-10-6-7-12(15)11(8-10)13(16)9-4-2-1-3-5-9/h1-8,15H CH$LINK: CAS 85-19-8 CH$LINK: INCHIKEY OMWSZDODENFLSV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093268.txt b/BAFG/MSBNK-BAFG-CSL2311093268.txt index cd42a8249a9..b5b092a1fcb 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093268.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093268.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(Cl)cc1C(=O)c2ccccc2 CH$IUPAC: InChI=1S/C13H9ClO2/c14-10-6-7-12(15)11(8-10)13(16)9-4-2-1-3-5-9/h1-8,15H CH$LINK: CAS 85-19-8 CH$LINK: INCHIKEY OMWSZDODENFLSV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093269.txt b/BAFG/MSBNK-BAFG-CSL2311093269.txt index fe6fce7392e..da4b23ba7a7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093269.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093269.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(Cl)cc1C(=O)c2ccccc2 CH$IUPAC: InChI=1S/C13H9ClO2/c14-10-6-7-12(15)11(8-10)13(16)9-4-2-1-3-5-9/h1-8,15H CH$LINK: CAS 85-19-8 CH$LINK: INCHIKEY OMWSZDODENFLSV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109327.txt b/BAFG/MSBNK-BAFG-CSL231109327.txt index a9c9a95895b..87f49fd0d62 100644 --- a/BAFG/MSBNK-BAFG-CSL231109327.txt +++ b/BAFG/MSBNK-BAFG-CSL231109327.txt @@ -15,6 +15,7 @@ CH$SMILES: C[P+](c1ccc(F)cc1)(c2ccc(F)cc2)c3ccc(F)cc3 CH$IUPAC: InChI=1S/C19H15F3P/c1-23(17-8-2-14(20)3-9-17,18-10-4-15(21)5-11-18)19-12-6-16(22)7-13-19/h2-13H,1H3/q+1 CH$LINK: CAS 18606-51-4 CH$LINK: INCHIKEY RLZPVXZQPHPWED-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093270.txt b/BAFG/MSBNK-BAFG-CSL2311093270.txt index 4b74cb1702a..67c71ff14a0 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093270.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093270.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(Cl)cc1C(=O)c2ccccc2 CH$IUPAC: InChI=1S/C13H9ClO2/c14-10-6-7-12(15)11(8-10)13(16)9-4-2-1-3-5-9/h1-8,15H CH$LINK: CAS 85-19-8 CH$LINK: INCHIKEY OMWSZDODENFLSV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093271.txt b/BAFG/MSBNK-BAFG-CSL2311093271.txt index 0062769ccb9..141e66152a3 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093271.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093271.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(Cl)cc1C(=O)c2ccccc2 CH$IUPAC: InChI=1S/C13H9ClO2/c14-10-6-7-12(15)11(8-10)13(16)9-4-2-1-3-5-9/h1-8,15H CH$LINK: CAS 85-19-8 CH$LINK: INCHIKEY OMWSZDODENFLSV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093272.txt b/BAFG/MSBNK-BAFG-CSL2311093272.txt index 512381ced74..db832d30115 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093272.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093272.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(Cl)cc1C(=O)c2ccccc2 CH$IUPAC: InChI=1S/C13H9ClO2/c14-10-6-7-12(15)11(8-10)13(16)9-4-2-1-3-5-9/h1-8,15H CH$LINK: CAS 85-19-8 CH$LINK: INCHIKEY OMWSZDODENFLSV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093273.txt b/BAFG/MSBNK-BAFG-CSL2311093273.txt index 57d7414f0a3..4546ab470d9 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093273.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093273.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(Cl)cc1C(=O)c2ccccc2 CH$IUPAC: InChI=1S/C13H9ClO2/c14-10-6-7-12(15)11(8-10)13(16)9-4-2-1-3-5-9/h1-8,15H CH$LINK: CAS 85-19-8 CH$LINK: INCHIKEY OMWSZDODENFLSV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093274.txt b/BAFG/MSBNK-BAFG-CSL2311093274.txt index c5de775e5a0..51103344d2b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093274.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093274.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(Cl)cc1C(=O)c2ccccc2 CH$IUPAC: InChI=1S/C13H9ClO2/c14-10-6-7-12(15)11(8-10)13(16)9-4-2-1-3-5-9/h1-8,15H CH$LINK: CAS 85-19-8 CH$LINK: INCHIKEY OMWSZDODENFLSV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093275.txt b/BAFG/MSBNK-BAFG-CSL2311093275.txt index 440d970b5ec..ee29e39b7a4 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093275.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093275.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(Cl)cc1C(=O)c2ccccc2 CH$IUPAC: InChI=1S/C13H9ClO2/c14-10-6-7-12(15)11(8-10)13(16)9-4-2-1-3-5-9/h1-8,15H CH$LINK: CAS 85-19-8 CH$LINK: INCHIKEY OMWSZDODENFLSV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093276.txt b/BAFG/MSBNK-BAFG-CSL2311093276.txt index 5431ddcd9b4..4e4cd021be1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093276.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093276.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(Cl)cc1C(=O)c2ccccc2 CH$IUPAC: InChI=1S/C13H9ClO2/c14-10-6-7-12(15)11(8-10)13(16)9-4-2-1-3-5-9/h1-8,15H CH$LINK: CAS 85-19-8 CH$LINK: INCHIKEY OMWSZDODENFLSV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093277.txt b/BAFG/MSBNK-BAFG-CSL2311093277.txt index cf754ec670d..32fba740f5d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093277.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093277.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(Cl)cc1C(=O)c2ccccc2 CH$IUPAC: InChI=1S/C13H9ClO2/c14-10-6-7-12(15)11(8-10)13(16)9-4-2-1-3-5-9/h1-8,15H CH$LINK: CAS 85-19-8 CH$LINK: INCHIKEY OMWSZDODENFLSV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093278.txt b/BAFG/MSBNK-BAFG-CSL2311093278.txt index 3f89a16b6db..20a55dc2d9b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093278.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093278.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(Cl)cc1C(=O)c2ccccc2 CH$IUPAC: InChI=1S/C13H9ClO2/c14-10-6-7-12(15)11(8-10)13(16)9-4-2-1-3-5-9/h1-8,15H CH$LINK: CAS 85-19-8 CH$LINK: INCHIKEY OMWSZDODENFLSV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093279.txt b/BAFG/MSBNK-BAFG-CSL2311093279.txt index b2e151ba656..684a112d063 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093279.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093279.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOc1nc2cccc(C(O)=O)c2n1Cc3ccc(cc3)c4ccccc4c5n[nH]nn5 CH$IUPAC: InChI=1S/C24H20N6O3/c1-2-33-24-25-20-9-5-8-19(23(31)32)21(20)30(24)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-26-28-29-27-22/h3-13H,2,14H2,1H3,(H,31,32)(H,26,27,28,29) CH$LINK: CAS 139481-59-7 CH$LINK: INCHIKEY HTQMVQVXFRQIKW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109328.txt b/BAFG/MSBNK-BAFG-CSL231109328.txt index 6cdd226d9fc..9f49f6e441a 100644 --- a/BAFG/MSBNK-BAFG-CSL231109328.txt +++ b/BAFG/MSBNK-BAFG-CSL231109328.txt @@ -15,6 +15,7 @@ CH$SMILES: C[P+](c1ccc(F)cc1)(c2ccc(F)cc2)c3ccc(F)cc3 CH$IUPAC: InChI=1S/C19H15F3P/c1-23(17-8-2-14(20)3-9-17,18-10-4-15(21)5-11-18)19-12-6-16(22)7-13-19/h2-13H,1H3/q+1 CH$LINK: CAS 18606-51-4 CH$LINK: INCHIKEY RLZPVXZQPHPWED-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093280.txt b/BAFG/MSBNK-BAFG-CSL2311093280.txt index 165162a76f9..17ece2a7b90 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093280.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093280.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOc1nc2cccc(C(O)=O)c2n1Cc3ccc(cc3)c4ccccc4c5n[nH]nn5 CH$IUPAC: InChI=1S/C24H20N6O3/c1-2-33-24-25-20-9-5-8-19(23(31)32)21(20)30(24)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-26-28-29-27-22/h3-13H,2,14H2,1H3,(H,31,32)(H,26,27,28,29) CH$LINK: CAS 139481-59-7 CH$LINK: INCHIKEY HTQMVQVXFRQIKW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093281.txt b/BAFG/MSBNK-BAFG-CSL2311093281.txt index 57832a40616..fe90834f987 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093281.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093281.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOc1nc2cccc(C(O)=O)c2n1Cc3ccc(cc3)c4ccccc4c5n[nH]nn5 CH$IUPAC: InChI=1S/C24H20N6O3/c1-2-33-24-25-20-9-5-8-19(23(31)32)21(20)30(24)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-26-28-29-27-22/h3-13H,2,14H2,1H3,(H,31,32)(H,26,27,28,29) CH$LINK: CAS 139481-59-7 CH$LINK: INCHIKEY HTQMVQVXFRQIKW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093282.txt b/BAFG/MSBNK-BAFG-CSL2311093282.txt index d828e470758..7af1e5f2b28 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093282.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093282.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOc1nc2cccc(C(O)=O)c2n1Cc3ccc(cc3)c4ccccc4c5n[nH]nn5 CH$IUPAC: InChI=1S/C24H20N6O3/c1-2-33-24-25-20-9-5-8-19(23(31)32)21(20)30(24)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-26-28-29-27-22/h3-13H,2,14H2,1H3,(H,31,32)(H,26,27,28,29) CH$LINK: CAS 139481-59-7 CH$LINK: INCHIKEY HTQMVQVXFRQIKW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093283.txt b/BAFG/MSBNK-BAFG-CSL2311093283.txt index 82b91f49048..84b72f0b6e8 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093283.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093283.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOc1nc2cccc(C(O)=O)c2n1Cc3ccc(cc3)c4ccccc4c5n[nH]nn5 CH$IUPAC: InChI=1S/C24H20N6O3/c1-2-33-24-25-20-9-5-8-19(23(31)32)21(20)30(24)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-26-28-29-27-22/h3-13H,2,14H2,1H3,(H,31,32)(H,26,27,28,29) CH$LINK: CAS 139481-59-7 CH$LINK: INCHIKEY HTQMVQVXFRQIKW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093284.txt b/BAFG/MSBNK-BAFG-CSL2311093284.txt index 364fa08e35e..5399ed70fb4 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093284.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093284.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOc1nc2cccc(C(O)=O)c2n1Cc3ccc(cc3)c4ccccc4c5n[nH]nn5 CH$IUPAC: InChI=1S/C24H20N6O3/c1-2-33-24-25-20-9-5-8-19(23(31)32)21(20)30(24)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-26-28-29-27-22/h3-13H,2,14H2,1H3,(H,31,32)(H,26,27,28,29) CH$LINK: CAS 139481-59-7 CH$LINK: INCHIKEY HTQMVQVXFRQIKW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093285.txt b/BAFG/MSBNK-BAFG-CSL2311093285.txt index ab774c299e6..4670c93fe86 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093285.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093285.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOc1nc2cccc(C(O)=O)c2n1Cc3ccc(cc3)c4ccccc4c5n[nH]nn5 CH$IUPAC: InChI=1S/C24H20N6O3/c1-2-33-24-25-20-9-5-8-19(23(31)32)21(20)30(24)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-26-28-29-27-22/h3-13H,2,14H2,1H3,(H,31,32)(H,26,27,28,29) CH$LINK: CAS 139481-59-7 CH$LINK: INCHIKEY HTQMVQVXFRQIKW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093286.txt b/BAFG/MSBNK-BAFG-CSL2311093286.txt index 78728a94aa5..b56b8189c4c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093286.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093286.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOc1nc2cccc(C(O)=O)c2n1Cc3ccc(cc3)c4ccccc4c5n[nH]nn5 CH$IUPAC: InChI=1S/C24H20N6O3/c1-2-33-24-25-20-9-5-8-19(23(31)32)21(20)30(24)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-26-28-29-27-22/h3-13H,2,14H2,1H3,(H,31,32)(H,26,27,28,29) CH$LINK: CAS 139481-59-7 CH$LINK: INCHIKEY HTQMVQVXFRQIKW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093287.txt b/BAFG/MSBNK-BAFG-CSL2311093287.txt index ff276f47a6b..9342b829919 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093287.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093287.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOc1nc2cccc(C(O)=O)c2n1Cc3ccc(cc3)c4ccccc4c5n[nH]nn5 CH$IUPAC: InChI=1S/C24H20N6O3/c1-2-33-24-25-20-9-5-8-19(23(31)32)21(20)30(24)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-26-28-29-27-22/h3-13H,2,14H2,1H3,(H,31,32)(H,26,27,28,29) CH$LINK: CAS 139481-59-7 CH$LINK: INCHIKEY HTQMVQVXFRQIKW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093288.txt b/BAFG/MSBNK-BAFG-CSL2311093288.txt index 0a66de56902..a598b61a551 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093288.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093288.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOc1nc2cccc(C(O)=O)c2n1Cc3ccc(cc3)c4ccccc4c5n[nH]nn5 CH$IUPAC: InChI=1S/C24H20N6O3/c1-2-33-24-25-20-9-5-8-19(23(31)32)21(20)30(24)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-26-28-29-27-22/h3-13H,2,14H2,1H3,(H,31,32)(H,26,27,28,29) CH$LINK: CAS 139481-59-7 CH$LINK: INCHIKEY HTQMVQVXFRQIKW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093289.txt b/BAFG/MSBNK-BAFG-CSL2311093289.txt index 32cd26ecb3a..23c43ecc01b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093289.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093289.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOc1nc2cccc(C(O)=O)c2n1Cc3ccc(cc3)c4ccccc4c5n[nH]nn5 CH$IUPAC: InChI=1S/C24H20N6O3/c1-2-33-24-25-20-9-5-8-19(23(31)32)21(20)30(24)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-26-28-29-27-22/h3-13H,2,14H2,1H3,(H,31,32)(H,26,27,28,29) CH$LINK: CAS 139481-59-7 CH$LINK: INCHIKEY HTQMVQVXFRQIKW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109329.txt b/BAFG/MSBNK-BAFG-CSL231109329.txt index a97902f29bf..f4c2fb76b7b 100644 --- a/BAFG/MSBNK-BAFG-CSL231109329.txt +++ b/BAFG/MSBNK-BAFG-CSL231109329.txt @@ -15,6 +15,7 @@ CH$SMILES: C[P+](c1ccc(F)cc1)(c2ccc(F)cc2)c3ccc(F)cc3 CH$IUPAC: InChI=1S/C19H15F3P/c1-23(17-8-2-14(20)3-9-17,18-10-4-15(21)5-11-18)19-12-6-16(22)7-13-19/h2-13H,1H3/q+1 CH$LINK: CAS 18606-51-4 CH$LINK: INCHIKEY RLZPVXZQPHPWED-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093290.txt b/BAFG/MSBNK-BAFG-CSL2311093290.txt index 4c46b43e7f9..20770be9e65 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093290.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093290.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOc1nc2cccc(C(O)=O)c2n1Cc3ccc(cc3)c4ccccc4c5n[nH]nn5 CH$IUPAC: InChI=1S/C24H20N6O3/c1-2-33-24-25-20-9-5-8-19(23(31)32)21(20)30(24)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-26-28-29-27-22/h3-13H,2,14H2,1H3,(H,31,32)(H,26,27,28,29) CH$LINK: CAS 139481-59-7 CH$LINK: INCHIKEY HTQMVQVXFRQIKW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093291.txt b/BAFG/MSBNK-BAFG-CSL2311093291.txt index 37c8d1552ca..d77ec7326c2 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093291.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093291.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOc1nc2cccc(C(O)=O)c2n1Cc3ccc(cc3)c4ccccc4c5n[nH]nn5 CH$IUPAC: InChI=1S/C24H20N6O3/c1-2-33-24-25-20-9-5-8-19(23(31)32)21(20)30(24)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-26-28-29-27-22/h3-13H,2,14H2,1H3,(H,31,32)(H,26,27,28,29) CH$LINK: CAS 139481-59-7 CH$LINK: INCHIKEY HTQMVQVXFRQIKW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093292.txt b/BAFG/MSBNK-BAFG-CSL2311093292.txt index bca92302aa1..9161f597043 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093292.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093292.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOc1nc2cccc(C(O)=O)c2n1Cc3ccc(cc3)c4ccccc4c5n[nH]nn5 CH$IUPAC: InChI=1S/C24H20N6O3/c1-2-33-24-25-20-9-5-8-19(23(31)32)21(20)30(24)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-26-28-29-27-22/h3-13H,2,14H2,1H3,(H,31,32)(H,26,27,28,29) CH$LINK: CAS 139481-59-7 CH$LINK: INCHIKEY HTQMVQVXFRQIKW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093293.txt b/BAFG/MSBNK-BAFG-CSL2311093293.txt index 0f1ee3c5891..71546850895 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093293.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093293.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOc1nc2cccc(C(O)=O)c2n1Cc3ccc(cc3)c4ccccc4c5n[nH]nn5 CH$IUPAC: InChI=1S/C24H20N6O3/c1-2-33-24-25-20-9-5-8-19(23(31)32)21(20)30(24)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-26-28-29-27-22/h3-13H,2,14H2,1H3,(H,31,32)(H,26,27,28,29) CH$LINK: CAS 139481-59-7 CH$LINK: INCHIKEY HTQMVQVXFRQIKW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093294.txt b/BAFG/MSBNK-BAFG-CSL2311093294.txt index 1e63ca42f44..e7166b0cb9e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093294.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093294.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOc1nc2cccc(C(O)=O)c2n1Cc3ccc(cc3)c4ccccc4c5n[nH]nn5 CH$IUPAC: InChI=1S/C24H20N6O3/c1-2-33-24-25-20-9-5-8-19(23(31)32)21(20)30(24)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-26-28-29-27-22/h3-13H,2,14H2,1H3,(H,31,32)(H,26,27,28,29) CH$LINK: CAS 139481-59-7 CH$LINK: INCHIKEY HTQMVQVXFRQIKW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093295.txt b/BAFG/MSBNK-BAFG-CSL2311093295.txt index 41e9ff27258..37be94a38b8 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093295.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093295.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)Nc1[nH]c2cc(ccc2n1)C(=O)c3ccc(F)cc3 CH$IUPAC: InChI=1S/C16H12FN3O3/c1-23-16(22)20-15-18-12-7-4-10(8-13(12)19-15)14(21)9-2-5-11(17)6-3-9/h2-8H,1H3,(H2,18,19,20,22) CH$LINK: CAS 31430-15-6 CH$LINK: INCHIKEY CPEUVMUXAHMANV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093296.txt b/BAFG/MSBNK-BAFG-CSL2311093296.txt index 009ec13ef99..a8a8ae77958 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093296.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093296.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)Nc1[nH]c2cc(ccc2n1)C(=O)c3ccc(F)cc3 CH$IUPAC: InChI=1S/C16H12FN3O3/c1-23-16(22)20-15-18-12-7-4-10(8-13(12)19-15)14(21)9-2-5-11(17)6-3-9/h2-8H,1H3,(H2,18,19,20,22) CH$LINK: CAS 31430-15-6 CH$LINK: INCHIKEY CPEUVMUXAHMANV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093297.txt b/BAFG/MSBNK-BAFG-CSL2311093297.txt index 66762f2927f..66c19502bf1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093297.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093297.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)Nc1[nH]c2cc(ccc2n1)C(=O)c3ccc(F)cc3 CH$IUPAC: InChI=1S/C16H12FN3O3/c1-23-16(22)20-15-18-12-7-4-10(8-13(12)19-15)14(21)9-2-5-11(17)6-3-9/h2-8H,1H3,(H2,18,19,20,22) CH$LINK: CAS 31430-15-6 CH$LINK: INCHIKEY CPEUVMUXAHMANV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093298.txt b/BAFG/MSBNK-BAFG-CSL2311093298.txt index d5f3c678aa8..2ac02830d35 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093298.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093298.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)Nc1[nH]c2cc(ccc2n1)C(=O)c3ccc(F)cc3 CH$IUPAC: InChI=1S/C16H12FN3O3/c1-23-16(22)20-15-18-12-7-4-10(8-13(12)19-15)14(21)9-2-5-11(17)6-3-9/h2-8H,1H3,(H2,18,19,20,22) CH$LINK: CAS 31430-15-6 CH$LINK: INCHIKEY CPEUVMUXAHMANV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093299.txt b/BAFG/MSBNK-BAFG-CSL2311093299.txt index ee24847a27d..c2e358e3c91 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093299.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093299.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)Nc1[nH]c2cc(ccc2n1)C(=O)c3ccc(F)cc3 CH$IUPAC: InChI=1S/C16H12FN3O3/c1-23-16(22)20-15-18-12-7-4-10(8-13(12)19-15)14(21)9-2-5-11(17)6-3-9/h2-8H,1H3,(H2,18,19,20,22) CH$LINK: CAS 31430-15-6 CH$LINK: INCHIKEY CPEUVMUXAHMANV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23110933.txt b/BAFG/MSBNK-BAFG-CSL23110933.txt index bccb70431bf..ba4b82edb42 100644 --- a/BAFG/MSBNK-BAFG-CSL23110933.txt +++ b/BAFG/MSBNK-BAFG-CSL23110933.txt @@ -15,6 +15,7 @@ CH$SMILES: C[N+](C)(C)Cc1ccc(cc1)C=C CH$IUPAC: InChI=1S/C12H18N/c1-5-11-6-8-12(9-7-11)10-13(2,3)4/h5-9H,1,10H2,2-4H3/q+1 CH$LINK: CAS 46231-82-7 CH$LINK: INCHIKEY WIKAJTNLVCYEQJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109330.txt b/BAFG/MSBNK-BAFG-CSL231109330.txt index d2f9c05fd18..9b3bd502c1f 100644 --- a/BAFG/MSBNK-BAFG-CSL231109330.txt +++ b/BAFG/MSBNK-BAFG-CSL231109330.txt @@ -15,6 +15,7 @@ CH$SMILES: C[P+](c1ccc(F)cc1)(c2ccc(F)cc2)c3ccc(F)cc3 CH$IUPAC: InChI=1S/C19H15F3P/c1-23(17-8-2-14(20)3-9-17,18-10-4-15(21)5-11-18)19-12-6-16(22)7-13-19/h2-13H,1H3/q+1 CH$LINK: CAS 18606-51-4 CH$LINK: INCHIKEY RLZPVXZQPHPWED-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093300.txt b/BAFG/MSBNK-BAFG-CSL2311093300.txt index 1e43034f734..30eb2572f49 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093300.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093300.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)Nc1[nH]c2cc(ccc2n1)C(=O)c3ccc(F)cc3 CH$IUPAC: InChI=1S/C16H12FN3O3/c1-23-16(22)20-15-18-12-7-4-10(8-13(12)19-15)14(21)9-2-5-11(17)6-3-9/h2-8H,1H3,(H2,18,19,20,22) CH$LINK: CAS 31430-15-6 CH$LINK: INCHIKEY CPEUVMUXAHMANV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093301.txt b/BAFG/MSBNK-BAFG-CSL2311093301.txt index e652aab98ac..90176e30dbd 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093301.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093301.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)Nc1[nH]c2cc(ccc2n1)C(=O)c3ccc(F)cc3 CH$IUPAC: InChI=1S/C16H12FN3O3/c1-23-16(22)20-15-18-12-7-4-10(8-13(12)19-15)14(21)9-2-5-11(17)6-3-9/h2-8H,1H3,(H2,18,19,20,22) CH$LINK: CAS 31430-15-6 CH$LINK: INCHIKEY CPEUVMUXAHMANV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093302.txt b/BAFG/MSBNK-BAFG-CSL2311093302.txt index e0b9753342f..75d646f1b16 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093302.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093302.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)Nc1[nH]c2cc(ccc2n1)C(=O)c3ccc(F)cc3 CH$IUPAC: InChI=1S/C16H12FN3O3/c1-23-16(22)20-15-18-12-7-4-10(8-13(12)19-15)14(21)9-2-5-11(17)6-3-9/h2-8H,1H3,(H2,18,19,20,22) CH$LINK: CAS 31430-15-6 CH$LINK: INCHIKEY CPEUVMUXAHMANV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093303.txt b/BAFG/MSBNK-BAFG-CSL2311093303.txt index 913d899c8c3..31f46de410d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093303.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093303.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)Nc1[nH]c2cc(ccc2n1)C(=O)c3ccc(F)cc3 CH$IUPAC: InChI=1S/C16H12FN3O3/c1-23-16(22)20-15-18-12-7-4-10(8-13(12)19-15)14(21)9-2-5-11(17)6-3-9/h2-8H,1H3,(H2,18,19,20,22) CH$LINK: CAS 31430-15-6 CH$LINK: INCHIKEY CPEUVMUXAHMANV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093304.txt b/BAFG/MSBNK-BAFG-CSL2311093304.txt index 11a5d9e9cc7..45d0fd5b5eb 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093304.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093304.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)Nc1[nH]c2cc(ccc2n1)C(=O)c3ccc(F)cc3 CH$IUPAC: InChI=1S/C16H12FN3O3/c1-23-16(22)20-15-18-12-7-4-10(8-13(12)19-15)14(21)9-2-5-11(17)6-3-9/h2-8H,1H3,(H2,18,19,20,22) CH$LINK: CAS 31430-15-6 CH$LINK: INCHIKEY CPEUVMUXAHMANV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093305.txt b/BAFG/MSBNK-BAFG-CSL2311093305.txt index 5ccb825faf3..94b3d9e0278 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093305.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093305.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)Nc1[nH]c2cc(ccc2n1)C(=O)c3ccc(F)cc3 CH$IUPAC: InChI=1S/C16H12FN3O3/c1-23-16(22)20-15-18-12-7-4-10(8-13(12)19-15)14(21)9-2-5-11(17)6-3-9/h2-8H,1H3,(H2,18,19,20,22) CH$LINK: CAS 31430-15-6 CH$LINK: INCHIKEY CPEUVMUXAHMANV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093306.txt b/BAFG/MSBNK-BAFG-CSL2311093306.txt index d0aac1db766..6e0f19e62dc 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093306.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093306.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)Nc1[nH]c2cc(ccc2n1)C(=O)c3ccc(F)cc3 CH$IUPAC: InChI=1S/C16H12FN3O3/c1-23-16(22)20-15-18-12-7-4-10(8-13(12)19-15)14(21)9-2-5-11(17)6-3-9/h2-8H,1H3,(H2,18,19,20,22) CH$LINK: CAS 31430-15-6 CH$LINK: INCHIKEY CPEUVMUXAHMANV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093307.txt b/BAFG/MSBNK-BAFG-CSL2311093307.txt index 0e639ebc287..9b5ad28d023 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093307.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093307.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)Nc1[nH]c2cc(ccc2n1)C(=O)c3ccc(F)cc3 CH$IUPAC: InChI=1S/C16H12FN3O3/c1-23-16(22)20-15-18-12-7-4-10(8-13(12)19-15)14(21)9-2-5-11(17)6-3-9/h2-8H,1H3,(H2,18,19,20,22) CH$LINK: CAS 31430-15-6 CH$LINK: INCHIKEY CPEUVMUXAHMANV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093308.txt b/BAFG/MSBNK-BAFG-CSL2311093308.txt index f122d8f6444..30c8bb23a3d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093308.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093308.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)Nc1[nH]c2cc(ccc2n1)C(=O)c3ccc(F)cc3 CH$IUPAC: InChI=1S/C16H12FN3O3/c1-23-16(22)20-15-18-12-7-4-10(8-13(12)19-15)14(21)9-2-5-11(17)6-3-9/h2-8H,1H3,(H2,18,19,20,22) CH$LINK: CAS 31430-15-6 CH$LINK: INCHIKEY CPEUVMUXAHMANV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093309.txt b/BAFG/MSBNK-BAFG-CSL2311093309.txt index 1b29b697e87..ee292ec2d42 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093309.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093309.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)Nc1[nH]c2cc(ccc2n1)C(=O)c3ccc(F)cc3 CH$IUPAC: InChI=1S/C16H12FN3O3/c1-23-16(22)20-15-18-12-7-4-10(8-13(12)19-15)14(21)9-2-5-11(17)6-3-9/h2-8H,1H3,(H2,18,19,20,22) CH$LINK: CAS 31430-15-6 CH$LINK: INCHIKEY CPEUVMUXAHMANV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109331.txt b/BAFG/MSBNK-BAFG-CSL231109331.txt index 405c2612fb3..1d4153fe4b3 100644 --- a/BAFG/MSBNK-BAFG-CSL231109331.txt +++ b/BAFG/MSBNK-BAFG-CSL231109331.txt @@ -15,6 +15,7 @@ CH$SMILES: C[P+](c1ccc(F)cc1)(c2ccc(F)cc2)c3ccc(F)cc3 CH$IUPAC: InChI=1S/C19H15F3P/c1-23(17-8-2-14(20)3-9-17,18-10-4-15(21)5-11-18)19-12-6-16(22)7-13-19/h2-13H,1H3/q+1 CH$LINK: CAS 18606-51-4 CH$LINK: INCHIKEY RLZPVXZQPHPWED-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093310.txt b/BAFG/MSBNK-BAFG-CSL2311093310.txt index 9aea65bee31..b329072dd28 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093310.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093310.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)Nc1[nH]c2cc(ccc2n1)C(=O)c3ccc(F)cc3 CH$IUPAC: InChI=1S/C16H12FN3O3/c1-23-16(22)20-15-18-12-7-4-10(8-13(12)19-15)14(21)9-2-5-11(17)6-3-9/h2-8H,1H3,(H2,18,19,20,22) CH$LINK: CAS 31430-15-6 CH$LINK: INCHIKEY CPEUVMUXAHMANV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093311.txt b/BAFG/MSBNK-BAFG-CSL2311093311.txt index 455a8a0aa31..3dd8dbbda8c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093311.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093311.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ncnc(N[S](=O)(=O)c2ccc(N)cc2)c1OC CH$IUPAC: InChI=1S/C12H14N4O4S/c1-19-10-11(14-7-15-12(10)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16) CH$LINK: CAS 2447-57-6 CH$LINK: INCHIKEY PJSFRIWCGOHTNF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093312.txt b/BAFG/MSBNK-BAFG-CSL2311093312.txt index dde0518dc89..66503deaa56 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093312.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093312.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ncnc(N[S](=O)(=O)c2ccc(N)cc2)c1OC CH$IUPAC: InChI=1S/C12H14N4O4S/c1-19-10-11(14-7-15-12(10)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16) CH$LINK: CAS 2447-57-6 CH$LINK: INCHIKEY PJSFRIWCGOHTNF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093313.txt b/BAFG/MSBNK-BAFG-CSL2311093313.txt index 0e56bc461e5..c6bf8c8f414 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093313.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093313.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ncnc(N[S](=O)(=O)c2ccc(N)cc2)c1OC CH$IUPAC: InChI=1S/C12H14N4O4S/c1-19-10-11(14-7-15-12(10)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16) CH$LINK: CAS 2447-57-6 CH$LINK: INCHIKEY PJSFRIWCGOHTNF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093314.txt b/BAFG/MSBNK-BAFG-CSL2311093314.txt index c5b86c38d5b..4dc125e5356 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093314.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093314.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ncnc(N[S](=O)(=O)c2ccc(N)cc2)c1OC CH$IUPAC: InChI=1S/C12H14N4O4S/c1-19-10-11(14-7-15-12(10)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16) CH$LINK: CAS 2447-57-6 CH$LINK: INCHIKEY PJSFRIWCGOHTNF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093315.txt b/BAFG/MSBNK-BAFG-CSL2311093315.txt index 5b08b485576..3a0698cb224 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093315.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093315.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ncnc(N[S](=O)(=O)c2ccc(N)cc2)c1OC CH$IUPAC: InChI=1S/C12H14N4O4S/c1-19-10-11(14-7-15-12(10)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16) CH$LINK: CAS 2447-57-6 CH$LINK: INCHIKEY PJSFRIWCGOHTNF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093316.txt b/BAFG/MSBNK-BAFG-CSL2311093316.txt index 8b14f93d751..8420b2a2e64 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093316.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093316.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ncnc(N[S](=O)(=O)c2ccc(N)cc2)c1OC CH$IUPAC: InChI=1S/C12H14N4O4S/c1-19-10-11(14-7-15-12(10)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16) CH$LINK: CAS 2447-57-6 CH$LINK: INCHIKEY PJSFRIWCGOHTNF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093317.txt b/BAFG/MSBNK-BAFG-CSL2311093317.txt index 352e5687450..a585b8d87af 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093317.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093317.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ncnc(N[S](=O)(=O)c2ccc(N)cc2)c1OC CH$IUPAC: InChI=1S/C12H14N4O4S/c1-19-10-11(14-7-15-12(10)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16) CH$LINK: CAS 2447-57-6 CH$LINK: INCHIKEY PJSFRIWCGOHTNF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093318.txt b/BAFG/MSBNK-BAFG-CSL2311093318.txt index 9b6a860402b..96ecb9da335 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093318.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093318.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ncnc(N[S](=O)(=O)c2ccc(N)cc2)c1OC CH$IUPAC: InChI=1S/C12H14N4O4S/c1-19-10-11(14-7-15-12(10)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16) CH$LINK: CAS 2447-57-6 CH$LINK: INCHIKEY PJSFRIWCGOHTNF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093319.txt b/BAFG/MSBNK-BAFG-CSL2311093319.txt index 0ccfcb10492..ece58016360 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093319.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093319.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ncnc(N[S](=O)(=O)c2ccc(N)cc2)c1OC CH$IUPAC: InChI=1S/C12H14N4O4S/c1-19-10-11(14-7-15-12(10)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16) CH$LINK: CAS 2447-57-6 CH$LINK: INCHIKEY PJSFRIWCGOHTNF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109332.txt b/BAFG/MSBNK-BAFG-CSL231109332.txt index c5c457d1f02..7c6f3a8a2a7 100644 --- a/BAFG/MSBNK-BAFG-CSL231109332.txt +++ b/BAFG/MSBNK-BAFG-CSL231109332.txt @@ -15,6 +15,7 @@ CH$SMILES: C[P+](c1ccc(F)cc1)(c2ccc(F)cc2)c3ccc(F)cc3 CH$IUPAC: InChI=1S/C19H15F3P/c1-23(17-8-2-14(20)3-9-17,18-10-4-15(21)5-11-18)19-12-6-16(22)7-13-19/h2-13H,1H3/q+1 CH$LINK: CAS 18606-51-4 CH$LINK: INCHIKEY RLZPVXZQPHPWED-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093320.txt b/BAFG/MSBNK-BAFG-CSL2311093320.txt index 90aded44c9e..a850d3cf549 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093320.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093320.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ncnc(N[S](=O)(=O)c2ccc(N)cc2)c1OC CH$IUPAC: InChI=1S/C12H14N4O4S/c1-19-10-11(14-7-15-12(10)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16) CH$LINK: CAS 2447-57-6 CH$LINK: INCHIKEY PJSFRIWCGOHTNF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093321.txt b/BAFG/MSBNK-BAFG-CSL2311093321.txt index 756433b5495..5887ab6f277 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093321.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093321.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ncnc(N[S](=O)(=O)c2ccc(N)cc2)c1OC CH$IUPAC: InChI=1S/C12H14N4O4S/c1-19-10-11(14-7-15-12(10)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16) CH$LINK: CAS 2447-57-6 CH$LINK: INCHIKEY PJSFRIWCGOHTNF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093322.txt b/BAFG/MSBNK-BAFG-CSL2311093322.txt index d0b5aae4ea5..0c4bc742cee 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093322.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093322.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ncnc(N[S](=O)(=O)c2ccc(N)cc2)c1OC CH$IUPAC: InChI=1S/C12H14N4O4S/c1-19-10-11(14-7-15-12(10)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16) CH$LINK: CAS 2447-57-6 CH$LINK: INCHIKEY PJSFRIWCGOHTNF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093323.txt b/BAFG/MSBNK-BAFG-CSL2311093323.txt index 39053e11ef2..6242d6508b6 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093323.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093323.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ncnc(N[S](=O)(=O)c2ccc(N)cc2)c1OC CH$IUPAC: InChI=1S/C12H14N4O4S/c1-19-10-11(14-7-15-12(10)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16) CH$LINK: CAS 2447-57-6 CH$LINK: INCHIKEY PJSFRIWCGOHTNF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093324.txt b/BAFG/MSBNK-BAFG-CSL2311093324.txt index 2b762892236..0f48b38fb8d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093324.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093324.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ncnc(N[S](=O)(=O)c2ccc(N)cc2)c1OC CH$IUPAC: InChI=1S/C12H14N4O4S/c1-19-10-11(14-7-15-12(10)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16) CH$LINK: CAS 2447-57-6 CH$LINK: INCHIKEY PJSFRIWCGOHTNF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093325.txt b/BAFG/MSBNK-BAFG-CSL2311093325.txt index d16ad96ca4f..4941d0729cc 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093325.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093325.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ncnc(N[S](=O)(=O)c2ccc(N)cc2)c1OC CH$IUPAC: InChI=1S/C12H14N4O4S/c1-19-10-11(14-7-15-12(10)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16) CH$LINK: CAS 2447-57-6 CH$LINK: INCHIKEY PJSFRIWCGOHTNF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093326.txt b/BAFG/MSBNK-BAFG-CSL2311093326.txt index af114660f23..75849150f73 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093326.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093326.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ncnc(N[S](=O)(=O)c2ccc(N)cc2)c1OC CH$IUPAC: InChI=1S/C12H14N4O4S/c1-19-10-11(14-7-15-12(10)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16) CH$LINK: CAS 2447-57-6 CH$LINK: INCHIKEY PJSFRIWCGOHTNF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093327.txt b/BAFG/MSBNK-BAFG-CSL2311093327.txt index 3903e57396d..d26f1c42bf4 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093327.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093327.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)C(O)(CCc1ccc(Cl)cc1)Cn2cncn2 CH$IUPAC: InChI=1S/C16H22ClN3O/c1-15(2,3)16(21,10-20-12-18-11-19-20)9-8-13-4-6-14(17)7-5-13/h4-7,11-12,21H,8-10H2,1-3H3 CH$LINK: CAS 107534-96-3 CH$LINK: INCHIKEY PXMNMQRDXWABCY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000014; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylbutylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093328.txt b/BAFG/MSBNK-BAFG-CSL2311093328.txt index 15a166455e1..41a85a62964 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093328.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093328.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)C(O)(CCc1ccc(Cl)cc1)Cn2cncn2 CH$IUPAC: InChI=1S/C16H22ClN3O/c1-15(2,3)16(21,10-20-12-18-11-19-20)9-8-13-4-6-14(17)7-5-13/h4-7,11-12,21H,8-10H2,1-3H3 CH$LINK: CAS 107534-96-3 CH$LINK: INCHIKEY PXMNMQRDXWABCY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000014; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylbutylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093329.txt b/BAFG/MSBNK-BAFG-CSL2311093329.txt index 50bc8b9eced..7c0bb2b4b00 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093329.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093329.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)C(O)(CCc1ccc(Cl)cc1)Cn2cncn2 CH$IUPAC: InChI=1S/C16H22ClN3O/c1-15(2,3)16(21,10-20-12-18-11-19-20)9-8-13-4-6-14(17)7-5-13/h4-7,11-12,21H,8-10H2,1-3H3 CH$LINK: CAS 107534-96-3 CH$LINK: INCHIKEY PXMNMQRDXWABCY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000014; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylbutylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109333.txt b/BAFG/MSBNK-BAFG-CSL231109333.txt index f0b9b80e03d..837bbc107b6 100644 --- a/BAFG/MSBNK-BAFG-CSL231109333.txt +++ b/BAFG/MSBNK-BAFG-CSL231109333.txt @@ -15,6 +15,7 @@ CH$SMILES: C[P+](c1ccc(F)cc1)(c2ccc(F)cc2)c3ccc(F)cc3 CH$IUPAC: InChI=1S/C19H15F3P/c1-23(17-8-2-14(20)3-9-17,18-10-4-15(21)5-11-18)19-12-6-16(22)7-13-19/h2-13H,1H3/q+1 CH$LINK: CAS 18606-51-4 CH$LINK: INCHIKEY RLZPVXZQPHPWED-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093330.txt b/BAFG/MSBNK-BAFG-CSL2311093330.txt index 31b5821d7dc..fac39222069 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093330.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093330.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)C(O)(CCc1ccc(Cl)cc1)Cn2cncn2 CH$IUPAC: InChI=1S/C16H22ClN3O/c1-15(2,3)16(21,10-20-12-18-11-19-20)9-8-13-4-6-14(17)7-5-13/h4-7,11-12,21H,8-10H2,1-3H3 CH$LINK: CAS 107534-96-3 CH$LINK: INCHIKEY PXMNMQRDXWABCY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000014; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylbutylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093331.txt b/BAFG/MSBNK-BAFG-CSL2311093331.txt index 127333cbad8..0d9225c730b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093331.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093331.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)C(O)(CCc1ccc(Cl)cc1)Cn2cncn2 CH$IUPAC: InChI=1S/C16H22ClN3O/c1-15(2,3)16(21,10-20-12-18-11-19-20)9-8-13-4-6-14(17)7-5-13/h4-7,11-12,21H,8-10H2,1-3H3 CH$LINK: CAS 107534-96-3 CH$LINK: INCHIKEY PXMNMQRDXWABCY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000014; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylbutylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093332.txt b/BAFG/MSBNK-BAFG-CSL2311093332.txt index 9cbb0d74fb2..2187441b441 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093332.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093332.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)C(O)(CCc1ccc(Cl)cc1)Cn2cncn2 CH$IUPAC: InChI=1S/C16H22ClN3O/c1-15(2,3)16(21,10-20-12-18-11-19-20)9-8-13-4-6-14(17)7-5-13/h4-7,11-12,21H,8-10H2,1-3H3 CH$LINK: CAS 107534-96-3 CH$LINK: INCHIKEY PXMNMQRDXWABCY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000014; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylbutylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093333.txt b/BAFG/MSBNK-BAFG-CSL2311093333.txt index 2aa8be03f4f..86ada973472 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093333.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093333.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)C(O)(CCc1ccc(Cl)cc1)Cn2cncn2 CH$IUPAC: InChI=1S/C16H22ClN3O/c1-15(2,3)16(21,10-20-12-18-11-19-20)9-8-13-4-6-14(17)7-5-13/h4-7,11-12,21H,8-10H2,1-3H3 CH$LINK: CAS 107534-96-3 CH$LINK: INCHIKEY PXMNMQRDXWABCY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000014; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylbutylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093334.txt b/BAFG/MSBNK-BAFG-CSL2311093334.txt index 3b77330beb8..f7efc851ff7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093334.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093334.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)C(O)(CCc1ccc(Cl)cc1)Cn2cncn2 CH$IUPAC: InChI=1S/C16H22ClN3O/c1-15(2,3)16(21,10-20-12-18-11-19-20)9-8-13-4-6-14(17)7-5-13/h4-7,11-12,21H,8-10H2,1-3H3 CH$LINK: CAS 107534-96-3 CH$LINK: INCHIKEY PXMNMQRDXWABCY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000014; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylbutylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093335.txt b/BAFG/MSBNK-BAFG-CSL2311093335.txt index b6c9199ebec..819494fe0d1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093335.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093335.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)C(O)(CCc1ccc(Cl)cc1)Cn2cncn2 CH$IUPAC: InChI=1S/C16H22ClN3O/c1-15(2,3)16(21,10-20-12-18-11-19-20)9-8-13-4-6-14(17)7-5-13/h4-7,11-12,21H,8-10H2,1-3H3 CH$LINK: CAS 107534-96-3 CH$LINK: INCHIKEY PXMNMQRDXWABCY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000014; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylbutylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093336.txt b/BAFG/MSBNK-BAFG-CSL2311093336.txt index 9f8988538b0..2a49bcb7180 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093336.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093336.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)C(O)(CCc1ccc(Cl)cc1)Cn2cncn2 CH$IUPAC: InChI=1S/C16H22ClN3O/c1-15(2,3)16(21,10-20-12-18-11-19-20)9-8-13-4-6-14(17)7-5-13/h4-7,11-12,21H,8-10H2,1-3H3 CH$LINK: CAS 107534-96-3 CH$LINK: INCHIKEY PXMNMQRDXWABCY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000014; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylbutylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093337.txt b/BAFG/MSBNK-BAFG-CSL2311093337.txt index a27f4a09727..35debd7053f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093337.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093337.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)C(O)(CCc1ccc(Cl)cc1)Cn2cncn2 CH$IUPAC: InChI=1S/C16H22ClN3O/c1-15(2,3)16(21,10-20-12-18-11-19-20)9-8-13-4-6-14(17)7-5-13/h4-7,11-12,21H,8-10H2,1-3H3 CH$LINK: CAS 107534-96-3 CH$LINK: INCHIKEY PXMNMQRDXWABCY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000014; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylbutylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093338.txt b/BAFG/MSBNK-BAFG-CSL2311093338.txt index 1bca9e61b81..9f4081272f2 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093338.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093338.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)C(O)(CCc1ccc(Cl)cc1)Cn2cncn2 CH$IUPAC: InChI=1S/C16H22ClN3O/c1-15(2,3)16(21,10-20-12-18-11-19-20)9-8-13-4-6-14(17)7-5-13/h4-7,11-12,21H,8-10H2,1-3H3 CH$LINK: CAS 107534-96-3 CH$LINK: INCHIKEY PXMNMQRDXWABCY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000014; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylbutylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093339.txt b/BAFG/MSBNK-BAFG-CSL2311093339.txt index 7e904eb0533..c536192d1a7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093339.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093339.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)C(O)(CCc1ccc(Cl)cc1)Cn2cncn2 CH$IUPAC: InChI=1S/C16H22ClN3O/c1-15(2,3)16(21,10-20-12-18-11-19-20)9-8-13-4-6-14(17)7-5-13/h4-7,11-12,21H,8-10H2,1-3H3 CH$LINK: CAS 107534-96-3 CH$LINK: INCHIKEY PXMNMQRDXWABCY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000014; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylbutylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109334.txt b/BAFG/MSBNK-BAFG-CSL231109334.txt index 1396c6b2185..dccdfdfb768 100644 --- a/BAFG/MSBNK-BAFG-CSL231109334.txt +++ b/BAFG/MSBNK-BAFG-CSL231109334.txt @@ -15,6 +15,7 @@ CH$SMILES: C[P+](c1ccc(F)cc1)(c2ccc(F)cc2)c3ccc(F)cc3 CH$IUPAC: InChI=1S/C19H15F3P/c1-23(17-8-2-14(20)3-9-17,18-10-4-15(21)5-11-18)19-12-6-16(22)7-13-19/h2-13H,1H3/q+1 CH$LINK: CAS 18606-51-4 CH$LINK: INCHIKEY RLZPVXZQPHPWED-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093340.txt b/BAFG/MSBNK-BAFG-CSL2311093340.txt index c8bda3405a0..859e79014de 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093340.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093340.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)C(O)(CCc1ccc(Cl)cc1)Cn2cncn2 CH$IUPAC: InChI=1S/C16H22ClN3O/c1-15(2,3)16(21,10-20-12-18-11-19-20)9-8-13-4-6-14(17)7-5-13/h4-7,11-12,21H,8-10H2,1-3H3 CH$LINK: CAS 107534-96-3 CH$LINK: INCHIKEY PXMNMQRDXWABCY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000014; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylbutylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093341.txt b/BAFG/MSBNK-BAFG-CSL2311093341.txt index d02c8015a83..f97e0910193 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093341.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093341.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)C(O)(CCc1ccc(Cl)cc1)Cn2cncn2 CH$IUPAC: InChI=1S/C16H22ClN3O/c1-15(2,3)16(21,10-20-12-18-11-19-20)9-8-13-4-6-14(17)7-5-13/h4-7,11-12,21H,8-10H2,1-3H3 CH$LINK: CAS 107534-96-3 CH$LINK: INCHIKEY PXMNMQRDXWABCY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000014; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylbutylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093342.txt b/BAFG/MSBNK-BAFG-CSL2311093342.txt index 4feeff3a72a..c206546adb4 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093342.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093342.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)C(O)(CCc1ccc(Cl)cc1)Cn2cncn2 CH$IUPAC: InChI=1S/C16H22ClN3O/c1-15(2,3)16(21,10-20-12-18-11-19-20)9-8-13-4-6-14(17)7-5-13/h4-7,11-12,21H,8-10H2,1-3H3 CH$LINK: CAS 107534-96-3 CH$LINK: INCHIKEY PXMNMQRDXWABCY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000014; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylbutylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093343.txt b/BAFG/MSBNK-BAFG-CSL2311093343.txt index 19f9052379d..cdaa363f527 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093343.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093343.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1CCC2=O)OC CH$IUPAC: InChI=1S/C19H24O2/c1-19-10-9-15-14-6-4-13(21-2)11-12(14)3-5-16(15)17(19)7-8-18(19)20/h4,6,11,15-17H,3,5,7-10H2,1-2H3/t15-,16-,17+,19+/m1/s1 CH$LINK: CAS 1624-62-0 CH$LINK: INCHIKEY BCWWDWHFBMPLFQ-VXNCWWDNSA-N +CH$LINK: ChemOnt CHEMONTID:0001466; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Estrane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093344.txt b/BAFG/MSBNK-BAFG-CSL2311093344.txt index d02cf680f90..705e2aa415c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093344.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093344.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1CCC2=O)OC CH$IUPAC: InChI=1S/C19H24O2/c1-19-10-9-15-14-6-4-13(21-2)11-12(14)3-5-16(15)17(19)7-8-18(19)20/h4,6,11,15-17H,3,5,7-10H2,1-2H3/t15-,16-,17+,19+/m1/s1 CH$LINK: CAS 1624-62-0 CH$LINK: INCHIKEY BCWWDWHFBMPLFQ-VXNCWWDNSA-N +CH$LINK: ChemOnt CHEMONTID:0001466; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Estrane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093345.txt b/BAFG/MSBNK-BAFG-CSL2311093345.txt index 93c13674d0f..6bd21c39495 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093345.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093345.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1CCC2=O)OC CH$IUPAC: InChI=1S/C19H24O2/c1-19-10-9-15-14-6-4-13(21-2)11-12(14)3-5-16(15)17(19)7-8-18(19)20/h4,6,11,15-17H,3,5,7-10H2,1-2H3/t15-,16-,17+,19+/m1/s1 CH$LINK: CAS 1624-62-0 CH$LINK: INCHIKEY BCWWDWHFBMPLFQ-VXNCWWDNSA-N +CH$LINK: ChemOnt CHEMONTID:0001466; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Estrane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093346.txt b/BAFG/MSBNK-BAFG-CSL2311093346.txt index a084f0cb495..56901526867 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093346.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093346.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1CCC2=O)OC CH$IUPAC: InChI=1S/C19H24O2/c1-19-10-9-15-14-6-4-13(21-2)11-12(14)3-5-16(15)17(19)7-8-18(19)20/h4,6,11,15-17H,3,5,7-10H2,1-2H3/t15-,16-,17+,19+/m1/s1 CH$LINK: CAS 1624-62-0 CH$LINK: INCHIKEY BCWWDWHFBMPLFQ-VXNCWWDNSA-N +CH$LINK: ChemOnt CHEMONTID:0001466; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Estrane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093347.txt b/BAFG/MSBNK-BAFG-CSL2311093347.txt index 99dedb8088d..5ed07f0a4db 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093347.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093347.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1CCC2=O)OC CH$IUPAC: InChI=1S/C19H24O2/c1-19-10-9-15-14-6-4-13(21-2)11-12(14)3-5-16(15)17(19)7-8-18(19)20/h4,6,11,15-17H,3,5,7-10H2,1-2H3/t15-,16-,17+,19+/m1/s1 CH$LINK: CAS 1624-62-0 CH$LINK: INCHIKEY BCWWDWHFBMPLFQ-VXNCWWDNSA-N +CH$LINK: ChemOnt CHEMONTID:0001466; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Estrane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093348.txt b/BAFG/MSBNK-BAFG-CSL2311093348.txt index cce729873f8..8d55ea26ee2 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093348.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093348.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1CCC2=O)OC CH$IUPAC: InChI=1S/C19H24O2/c1-19-10-9-15-14-6-4-13(21-2)11-12(14)3-5-16(15)17(19)7-8-18(19)20/h4,6,11,15-17H,3,5,7-10H2,1-2H3/t15-,16-,17+,19+/m1/s1 CH$LINK: CAS 1624-62-0 CH$LINK: INCHIKEY BCWWDWHFBMPLFQ-VXNCWWDNSA-N +CH$LINK: ChemOnt CHEMONTID:0001466; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Estrane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093349.txt b/BAFG/MSBNK-BAFG-CSL2311093349.txt index 6be9a1ae530..677110ecbd7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093349.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093349.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1CCC2=O)OC CH$IUPAC: InChI=1S/C19H24O2/c1-19-10-9-15-14-6-4-13(21-2)11-12(14)3-5-16(15)17(19)7-8-18(19)20/h4,6,11,15-17H,3,5,7-10H2,1-2H3/t15-,16-,17+,19+/m1/s1 CH$LINK: CAS 1624-62-0 CH$LINK: INCHIKEY BCWWDWHFBMPLFQ-VXNCWWDNSA-N +CH$LINK: ChemOnt CHEMONTID:0001466; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Estrane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109335.txt b/BAFG/MSBNK-BAFG-CSL231109335.txt index ac2d0ed67a4..03078ed2894 100644 --- a/BAFG/MSBNK-BAFG-CSL231109335.txt +++ b/BAFG/MSBNK-BAFG-CSL231109335.txt @@ -15,6 +15,7 @@ CH$SMILES: C[P+](c1ccc(F)cc1)(c2ccc(F)cc2)c3ccc(F)cc3 CH$IUPAC: InChI=1S/C19H15F3P/c1-23(17-8-2-14(20)3-9-17,18-10-4-15(21)5-11-18)19-12-6-16(22)7-13-19/h2-13H,1H3/q+1 CH$LINK: CAS 18606-51-4 CH$LINK: INCHIKEY RLZPVXZQPHPWED-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093350.txt b/BAFG/MSBNK-BAFG-CSL2311093350.txt index 6ab0623890c..822c89449b6 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093350.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093350.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1CCC2=O)OC CH$IUPAC: InChI=1S/C19H24O2/c1-19-10-9-15-14-6-4-13(21-2)11-12(14)3-5-16(15)17(19)7-8-18(19)20/h4,6,11,15-17H,3,5,7-10H2,1-2H3/t15-,16-,17+,19+/m1/s1 CH$LINK: CAS 1624-62-0 CH$LINK: INCHIKEY BCWWDWHFBMPLFQ-VXNCWWDNSA-N +CH$LINK: ChemOnt CHEMONTID:0001466; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Estrane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093351.txt b/BAFG/MSBNK-BAFG-CSL2311093351.txt index 6db2935ff55..18832212ec7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093351.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093351.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1CCC2=O)OC CH$IUPAC: InChI=1S/C19H24O2/c1-19-10-9-15-14-6-4-13(21-2)11-12(14)3-5-16(15)17(19)7-8-18(19)20/h4,6,11,15-17H,3,5,7-10H2,1-2H3/t15-,16-,17+,19+/m1/s1 CH$LINK: CAS 1624-62-0 CH$LINK: INCHIKEY BCWWDWHFBMPLFQ-VXNCWWDNSA-N +CH$LINK: ChemOnt CHEMONTID:0001466; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Estrane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093352.txt b/BAFG/MSBNK-BAFG-CSL2311093352.txt index db37dc4edd4..0db63e521e5 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093352.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093352.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1CCC2=O)OC CH$IUPAC: InChI=1S/C19H24O2/c1-19-10-9-15-14-6-4-13(21-2)11-12(14)3-5-16(15)17(19)7-8-18(19)20/h4,6,11,15-17H,3,5,7-10H2,1-2H3/t15-,16-,17+,19+/m1/s1 CH$LINK: CAS 1624-62-0 CH$LINK: INCHIKEY BCWWDWHFBMPLFQ-VXNCWWDNSA-N +CH$LINK: ChemOnt CHEMONTID:0001466; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Estrane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093353.txt b/BAFG/MSBNK-BAFG-CSL2311093353.txt index 275603b0ba4..64940bc929f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093353.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093353.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1CCC2=O)OC CH$IUPAC: InChI=1S/C19H24O2/c1-19-10-9-15-14-6-4-13(21-2)11-12(14)3-5-16(15)17(19)7-8-18(19)20/h4,6,11,15-17H,3,5,7-10H2,1-2H3/t15-,16-,17+,19+/m1/s1 CH$LINK: CAS 1624-62-0 CH$LINK: INCHIKEY BCWWDWHFBMPLFQ-VXNCWWDNSA-N +CH$LINK: ChemOnt CHEMONTID:0001466; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Estrane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093354.txt b/BAFG/MSBNK-BAFG-CSL2311093354.txt index 78886b33f69..2d317b0955f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093354.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093354.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1CCC2=O)OC CH$IUPAC: InChI=1S/C19H24O2/c1-19-10-9-15-14-6-4-13(21-2)11-12(14)3-5-16(15)17(19)7-8-18(19)20/h4,6,11,15-17H,3,5,7-10H2,1-2H3/t15-,16-,17+,19+/m1/s1 CH$LINK: CAS 1624-62-0 CH$LINK: INCHIKEY BCWWDWHFBMPLFQ-VXNCWWDNSA-N +CH$LINK: ChemOnt CHEMONTID:0001466; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Estrane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093355.txt b/BAFG/MSBNK-BAFG-CSL2311093355.txt index 22179f4e3a2..d0054a96a96 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093355.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093355.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1CCC2=O)OC CH$IUPAC: InChI=1S/C19H24O2/c1-19-10-9-15-14-6-4-13(21-2)11-12(14)3-5-16(15)17(19)7-8-18(19)20/h4,6,11,15-17H,3,5,7-10H2,1-2H3/t15-,16-,17+,19+/m1/s1 CH$LINK: CAS 1624-62-0 CH$LINK: INCHIKEY BCWWDWHFBMPLFQ-VXNCWWDNSA-N +CH$LINK: ChemOnt CHEMONTID:0001466; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Estrane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093356.txt b/BAFG/MSBNK-BAFG-CSL2311093356.txt index bee87d3644e..34a6940b7e5 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093356.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093356.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1CCC2=O)OC CH$IUPAC: InChI=1S/C19H24O2/c1-19-10-9-15-14-6-4-13(21-2)11-12(14)3-5-16(15)17(19)7-8-18(19)20/h4,6,11,15-17H,3,5,7-10H2,1-2H3/t15-,16-,17+,19+/m1/s1 CH$LINK: CAS 1624-62-0 CH$LINK: INCHIKEY BCWWDWHFBMPLFQ-VXNCWWDNSA-N +CH$LINK: ChemOnt CHEMONTID:0001466; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Estrane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093357.txt b/BAFG/MSBNK-BAFG-CSL2311093357.txt index 25c88be5404..0b65c955fbc 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093357.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093357.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1CCC2=O)OC CH$IUPAC: InChI=1S/C19H24O2/c1-19-10-9-15-14-6-4-13(21-2)11-12(14)3-5-16(15)17(19)7-8-18(19)20/h4,6,11,15-17H,3,5,7-10H2,1-2H3/t15-,16-,17+,19+/m1/s1 CH$LINK: CAS 1624-62-0 CH$LINK: INCHIKEY BCWWDWHFBMPLFQ-VXNCWWDNSA-N +CH$LINK: ChemOnt CHEMONTID:0001466; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Estrane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093358.txt b/BAFG/MSBNK-BAFG-CSL2311093358.txt index 3af735422ca..8fd71508a75 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093358.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093358.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1CCC2=O)OC CH$IUPAC: InChI=1S/C19H24O2/c1-19-10-9-15-14-6-4-13(21-2)11-12(14)3-5-16(15)17(19)7-8-18(19)20/h4,6,11,15-17H,3,5,7-10H2,1-2H3/t15-,16-,17+,19+/m1/s1 CH$LINK: CAS 1624-62-0 CH$LINK: INCHIKEY BCWWDWHFBMPLFQ-VXNCWWDNSA-N +CH$LINK: ChemOnt CHEMONTID:0001466; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Estrane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093359.txt b/BAFG/MSBNK-BAFG-CSL2311093359.txt index 0a70d6107f0..ad026c7a5f4 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093359.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093359.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc(cc1c2[nH]c3ccccc3n2)Cl CH$IUPAC: InChI=1S/C14H11ClN2O/c1-18-13-7-6-9(15)8-10(13)14-16-11-4-2-3-5-12(11)17-14/h2-8H,1H3,(H,16,17) CH$LINK: CAS 62871-15-2 CH$LINK: INCHIKEY QDVCOIQHTAYVOM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000330; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; Phenylbenzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109336.txt b/BAFG/MSBNK-BAFG-CSL231109336.txt index 27d6309c12a..9a3caf2736e 100644 --- a/BAFG/MSBNK-BAFG-CSL231109336.txt +++ b/BAFG/MSBNK-BAFG-CSL231109336.txt @@ -15,6 +15,7 @@ CH$SMILES: C[P+](c1ccc(F)cc1)(c2ccc(F)cc2)c3ccc(F)cc3 CH$IUPAC: InChI=1S/C19H15F3P/c1-23(17-8-2-14(20)3-9-17,18-10-4-15(21)5-11-18)19-12-6-16(22)7-13-19/h2-13H,1H3/q+1 CH$LINK: CAS 18606-51-4 CH$LINK: INCHIKEY RLZPVXZQPHPWED-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093360.txt b/BAFG/MSBNK-BAFG-CSL2311093360.txt index 2b2bd60386c..4a3946308db 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093360.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093360.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc(cc1c2[nH]c3ccccc3n2)Cl CH$IUPAC: InChI=1S/C14H11ClN2O/c1-18-13-7-6-9(15)8-10(13)14-16-11-4-2-3-5-12(11)17-14/h2-8H,1H3,(H,16,17) CH$LINK: CAS 62871-15-2 CH$LINK: INCHIKEY QDVCOIQHTAYVOM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000330; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; Phenylbenzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093361.txt b/BAFG/MSBNK-BAFG-CSL2311093361.txt index 369dc6d2ec8..9f96c440d0d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093361.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093361.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc(cc1c2[nH]c3ccccc3n2)Cl CH$IUPAC: InChI=1S/C14H11ClN2O/c1-18-13-7-6-9(15)8-10(13)14-16-11-4-2-3-5-12(11)17-14/h2-8H,1H3,(H,16,17) CH$LINK: CAS 62871-15-2 CH$LINK: INCHIKEY QDVCOIQHTAYVOM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000330; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; Phenylbenzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093362.txt b/BAFG/MSBNK-BAFG-CSL2311093362.txt index 2b790b4eb21..23195789083 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093362.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093362.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc(cc1c2[nH]c3ccccc3n2)Cl CH$IUPAC: InChI=1S/C14H11ClN2O/c1-18-13-7-6-9(15)8-10(13)14-16-11-4-2-3-5-12(11)17-14/h2-8H,1H3,(H,16,17) CH$LINK: CAS 62871-15-2 CH$LINK: INCHIKEY QDVCOIQHTAYVOM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000330; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; Phenylbenzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093363.txt b/BAFG/MSBNK-BAFG-CSL2311093363.txt index 7f31757466f..ae80ca71118 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093363.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093363.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc(cc1c2[nH]c3ccccc3n2)Cl CH$IUPAC: InChI=1S/C14H11ClN2O/c1-18-13-7-6-9(15)8-10(13)14-16-11-4-2-3-5-12(11)17-14/h2-8H,1H3,(H,16,17) CH$LINK: CAS 62871-15-2 CH$LINK: INCHIKEY QDVCOIQHTAYVOM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000330; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; Phenylbenzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093364.txt b/BAFG/MSBNK-BAFG-CSL2311093364.txt index 89aa4c0a803..d66716fa6f9 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093364.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093364.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc(cc1c2[nH]c3ccccc3n2)Cl CH$IUPAC: InChI=1S/C14H11ClN2O/c1-18-13-7-6-9(15)8-10(13)14-16-11-4-2-3-5-12(11)17-14/h2-8H,1H3,(H,16,17) CH$LINK: CAS 62871-15-2 CH$LINK: INCHIKEY QDVCOIQHTAYVOM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000330; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; Phenylbenzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093365.txt b/BAFG/MSBNK-BAFG-CSL2311093365.txt index b047bf2ad11..fd5dc5dea5b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093365.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093365.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc(cc1c2[nH]c3ccccc3n2)Cl CH$IUPAC: InChI=1S/C14H11ClN2O/c1-18-13-7-6-9(15)8-10(13)14-16-11-4-2-3-5-12(11)17-14/h2-8H,1H3,(H,16,17) CH$LINK: CAS 62871-15-2 CH$LINK: INCHIKEY QDVCOIQHTAYVOM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000330; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; Phenylbenzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093366.txt b/BAFG/MSBNK-BAFG-CSL2311093366.txt index 8ce6fca777d..a19f2a0dd80 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093366.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093366.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc(cc1c2[nH]c3ccccc3n2)Cl CH$IUPAC: InChI=1S/C14H11ClN2O/c1-18-13-7-6-9(15)8-10(13)14-16-11-4-2-3-5-12(11)17-14/h2-8H,1H3,(H,16,17) CH$LINK: CAS 62871-15-2 CH$LINK: INCHIKEY QDVCOIQHTAYVOM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000330; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; Phenylbenzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093367.txt b/BAFG/MSBNK-BAFG-CSL2311093367.txt index 8f062b8252b..02a5574b39a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093367.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093367.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc(cc1c2[nH]c3ccccc3n2)Cl CH$IUPAC: InChI=1S/C14H11ClN2O/c1-18-13-7-6-9(15)8-10(13)14-16-11-4-2-3-5-12(11)17-14/h2-8H,1H3,(H,16,17) CH$LINK: CAS 62871-15-2 CH$LINK: INCHIKEY QDVCOIQHTAYVOM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000330; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; Phenylbenzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093368.txt b/BAFG/MSBNK-BAFG-CSL2311093368.txt index de48e0ed491..1dd07209f71 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093368.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093368.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc(cc1c2[nH]c3ccccc3n2)Cl CH$IUPAC: InChI=1S/C14H11ClN2O/c1-18-13-7-6-9(15)8-10(13)14-16-11-4-2-3-5-12(11)17-14/h2-8H,1H3,(H,16,17) CH$LINK: CAS 62871-15-2 CH$LINK: INCHIKEY QDVCOIQHTAYVOM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000330; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; Phenylbenzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093369.txt b/BAFG/MSBNK-BAFG-CSL2311093369.txt index 3c2adf47be7..61d1a4a9b6b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093369.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093369.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc(cc1c2[nH]c3ccccc3n2)Cl CH$IUPAC: InChI=1S/C14H11ClN2O/c1-18-13-7-6-9(15)8-10(13)14-16-11-4-2-3-5-12(11)17-14/h2-8H,1H3,(H,16,17) CH$LINK: CAS 62871-15-2 CH$LINK: INCHIKEY QDVCOIQHTAYVOM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000330; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; Phenylbenzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109337.txt b/BAFG/MSBNK-BAFG-CSL231109337.txt index 14c914ce28d..34079664744 100644 --- a/BAFG/MSBNK-BAFG-CSL231109337.txt +++ b/BAFG/MSBNK-BAFG-CSL231109337.txt @@ -15,6 +15,7 @@ CH$SMILES: C[P+](c1ccc(F)cc1)(c2ccc(F)cc2)c3ccc(F)cc3 CH$IUPAC: InChI=1S/C19H15F3P/c1-23(17-8-2-14(20)3-9-17,18-10-4-15(21)5-11-18)19-12-6-16(22)7-13-19/h2-13H,1H3/q+1 CH$LINK: CAS 18606-51-4 CH$LINK: INCHIKEY RLZPVXZQPHPWED-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093370.txt b/BAFG/MSBNK-BAFG-CSL2311093370.txt index 28eba24a536..2b4ba3086a5 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093370.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093370.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc(cc1c2[nH]c3ccccc3n2)Cl CH$IUPAC: InChI=1S/C14H11ClN2O/c1-18-13-7-6-9(15)8-10(13)14-16-11-4-2-3-5-12(11)17-14/h2-8H,1H3,(H,16,17) CH$LINK: CAS 62871-15-2 CH$LINK: INCHIKEY QDVCOIQHTAYVOM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000330; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; Phenylbenzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093371.txt b/BAFG/MSBNK-BAFG-CSL2311093371.txt index 7f5b3078572..5a56dad5845 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093371.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093371.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc(cc1c2[nH]c3ccccc3n2)Cl CH$IUPAC: InChI=1S/C14H11ClN2O/c1-18-13-7-6-9(15)8-10(13)14-16-11-4-2-3-5-12(11)17-14/h2-8H,1H3,(H,16,17) CH$LINK: CAS 62871-15-2 CH$LINK: INCHIKEY QDVCOIQHTAYVOM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000330; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; Phenylbenzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093372.txt b/BAFG/MSBNK-BAFG-CSL2311093372.txt index 673839d9882..dccfc0c9406 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093372.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093372.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc(cc1c2[nH]c3ccccc3n2)Cl CH$IUPAC: InChI=1S/C14H11ClN2O/c1-18-13-7-6-9(15)8-10(13)14-16-11-4-2-3-5-12(11)17-14/h2-8H,1H3,(H,16,17) CH$LINK: CAS 62871-15-2 CH$LINK: INCHIKEY QDVCOIQHTAYVOM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000330; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; Phenylbenzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093373.txt b/BAFG/MSBNK-BAFG-CSL2311093373.txt index bba103a52d0..21ffe65efc2 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093373.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093373.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc(cc1c2[nH]c3ccccc3n2)Cl CH$IUPAC: InChI=1S/C14H11ClN2O/c1-18-13-7-6-9(15)8-10(13)14-16-11-4-2-3-5-12(11)17-14/h2-8H,1H3,(H,16,17) CH$LINK: CAS 62871-15-2 CH$LINK: INCHIKEY QDVCOIQHTAYVOM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000330; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; Phenylbenzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093374.txt b/BAFG/MSBNK-BAFG-CSL2311093374.txt index eb907c6f22e..e2c55959589 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093374.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093374.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc(cc1c2[nH]c3ccccc3n2)Cl CH$IUPAC: InChI=1S/C14H11ClN2O/c1-18-13-7-6-9(15)8-10(13)14-16-11-4-2-3-5-12(11)17-14/h2-8H,1H3,(H,16,17) CH$LINK: CAS 62871-15-2 CH$LINK: INCHIKEY QDVCOIQHTAYVOM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000330; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; Phenylbenzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093375.txt b/BAFG/MSBNK-BAFG-CSL2311093375.txt index 8c4ac8db590..dad532a4c6e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093375.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093375.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cc2c(cc1C(=C)c3ccc(cc3)C(O)=O)C(C)(C)CCC2(C)C CH$IUPAC: InChI=1S/C24H28O2/c1-15-13-20-21(24(5,6)12-11-23(20,3)4)14-19(15)16(2)17-7-9-18(10-8-17)22(25)26/h7-10,13-14H,2,11-12H2,1,3-6H3,(H,25,26) CH$LINK: CAS 153559-49-0 CH$LINK: INCHIKEY NAVMQTYZDKMPEU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001606; Organic compounds; Lipids and lipid-like molecules; Prenol lipids; Retinoids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093376.txt b/BAFG/MSBNK-BAFG-CSL2311093376.txt index 62132cb45f8..de41f50e8ab 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093376.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093376.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cc2c(cc1C(=C)c3ccc(cc3)C(O)=O)C(C)(C)CCC2(C)C CH$IUPAC: InChI=1S/C24H28O2/c1-15-13-20-21(24(5,6)12-11-23(20,3)4)14-19(15)16(2)17-7-9-18(10-8-17)22(25)26/h7-10,13-14H,2,11-12H2,1,3-6H3,(H,25,26) CH$LINK: CAS 153559-49-0 CH$LINK: INCHIKEY NAVMQTYZDKMPEU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001606; Organic compounds; Lipids and lipid-like molecules; Prenol lipids; Retinoids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093377.txt b/BAFG/MSBNK-BAFG-CSL2311093377.txt index 96ff15dd279..62ddbc040f0 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093377.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093377.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cc2c(cc1C(=C)c3ccc(cc3)C(O)=O)C(C)(C)CCC2(C)C CH$IUPAC: InChI=1S/C24H28O2/c1-15-13-20-21(24(5,6)12-11-23(20,3)4)14-19(15)16(2)17-7-9-18(10-8-17)22(25)26/h7-10,13-14H,2,11-12H2,1,3-6H3,(H,25,26) CH$LINK: CAS 153559-49-0 CH$LINK: INCHIKEY NAVMQTYZDKMPEU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001606; Organic compounds; Lipids and lipid-like molecules; Prenol lipids; Retinoids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093378.txt b/BAFG/MSBNK-BAFG-CSL2311093378.txt index 997a18327ea..85a815857d7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093378.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093378.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cc2c(cc1C(=C)c3ccc(cc3)C(O)=O)C(C)(C)CCC2(C)C CH$IUPAC: InChI=1S/C24H28O2/c1-15-13-20-21(24(5,6)12-11-23(20,3)4)14-19(15)16(2)17-7-9-18(10-8-17)22(25)26/h7-10,13-14H,2,11-12H2,1,3-6H3,(H,25,26) CH$LINK: CAS 153559-49-0 CH$LINK: INCHIKEY NAVMQTYZDKMPEU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001606; Organic compounds; Lipids and lipid-like molecules; Prenol lipids; Retinoids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093379.txt b/BAFG/MSBNK-BAFG-CSL2311093379.txt index c8654f5f8fa..95babf11449 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093379.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093379.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cc2c(cc1C(=C)c3ccc(cc3)C(O)=O)C(C)(C)CCC2(C)C CH$IUPAC: InChI=1S/C24H28O2/c1-15-13-20-21(24(5,6)12-11-23(20,3)4)14-19(15)16(2)17-7-9-18(10-8-17)22(25)26/h7-10,13-14H,2,11-12H2,1,3-6H3,(H,25,26) CH$LINK: CAS 153559-49-0 CH$LINK: INCHIKEY NAVMQTYZDKMPEU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001606; Organic compounds; Lipids and lipid-like molecules; Prenol lipids; Retinoids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109338.txt b/BAFG/MSBNK-BAFG-CSL231109338.txt index a06d18594ce..0a6fab42504 100644 --- a/BAFG/MSBNK-BAFG-CSL231109338.txt +++ b/BAFG/MSBNK-BAFG-CSL231109338.txt @@ -15,6 +15,7 @@ CH$SMILES: C[P+](c1ccc(F)cc1)(c2ccc(F)cc2)c3ccc(F)cc3 CH$IUPAC: InChI=1S/C19H15F3P/c1-23(17-8-2-14(20)3-9-17,18-10-4-15(21)5-11-18)19-12-6-16(22)7-13-19/h2-13H,1H3/q+1 CH$LINK: CAS 18606-51-4 CH$LINK: INCHIKEY RLZPVXZQPHPWED-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093380.txt b/BAFG/MSBNK-BAFG-CSL2311093380.txt index ea683967747..7d9f463e3a0 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093380.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093380.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cc2c(cc1C(=C)c3ccc(cc3)C(O)=O)C(C)(C)CCC2(C)C CH$IUPAC: InChI=1S/C24H28O2/c1-15-13-20-21(24(5,6)12-11-23(20,3)4)14-19(15)16(2)17-7-9-18(10-8-17)22(25)26/h7-10,13-14H,2,11-12H2,1,3-6H3,(H,25,26) CH$LINK: CAS 153559-49-0 CH$LINK: INCHIKEY NAVMQTYZDKMPEU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001606; Organic compounds; Lipids and lipid-like molecules; Prenol lipids; Retinoids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093381.txt b/BAFG/MSBNK-BAFG-CSL2311093381.txt index d0153f77cc1..a8cc0eda829 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093381.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093381.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cc2c(cc1C(=C)c3ccc(cc3)C(O)=O)C(C)(C)CCC2(C)C CH$IUPAC: InChI=1S/C24H28O2/c1-15-13-20-21(24(5,6)12-11-23(20,3)4)14-19(15)16(2)17-7-9-18(10-8-17)22(25)26/h7-10,13-14H,2,11-12H2,1,3-6H3,(H,25,26) CH$LINK: CAS 153559-49-0 CH$LINK: INCHIKEY NAVMQTYZDKMPEU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001606; Organic compounds; Lipids and lipid-like molecules; Prenol lipids; Retinoids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093382.txt b/BAFG/MSBNK-BAFG-CSL2311093382.txt index 55b0d91a45b..8b3329f1a35 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093382.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093382.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cc2c(cc1C(=C)c3ccc(cc3)C(O)=O)C(C)(C)CCC2(C)C CH$IUPAC: InChI=1S/C24H28O2/c1-15-13-20-21(24(5,6)12-11-23(20,3)4)14-19(15)16(2)17-7-9-18(10-8-17)22(25)26/h7-10,13-14H,2,11-12H2,1,3-6H3,(H,25,26) CH$LINK: CAS 153559-49-0 CH$LINK: INCHIKEY NAVMQTYZDKMPEU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001606; Organic compounds; Lipids and lipid-like molecules; Prenol lipids; Retinoids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093383.txt b/BAFG/MSBNK-BAFG-CSL2311093383.txt index 158c28779fd..fb825d66366 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093383.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093383.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cc2c(cc1C(=C)c3ccc(cc3)C(O)=O)C(C)(C)CCC2(C)C CH$IUPAC: InChI=1S/C24H28O2/c1-15-13-20-21(24(5,6)12-11-23(20,3)4)14-19(15)16(2)17-7-9-18(10-8-17)22(25)26/h7-10,13-14H,2,11-12H2,1,3-6H3,(H,25,26) CH$LINK: CAS 153559-49-0 CH$LINK: INCHIKEY NAVMQTYZDKMPEU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001606; Organic compounds; Lipids and lipid-like molecules; Prenol lipids; Retinoids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093384.txt b/BAFG/MSBNK-BAFG-CSL2311093384.txt index 1973ba606ed..e91da72faa7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093384.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093384.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cc2c(cc1C(=C)c3ccc(cc3)C(O)=O)C(C)(C)CCC2(C)C CH$IUPAC: InChI=1S/C24H28O2/c1-15-13-20-21(24(5,6)12-11-23(20,3)4)14-19(15)16(2)17-7-9-18(10-8-17)22(25)26/h7-10,13-14H,2,11-12H2,1,3-6H3,(H,25,26) CH$LINK: CAS 153559-49-0 CH$LINK: INCHIKEY NAVMQTYZDKMPEU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001606; Organic compounds; Lipids and lipid-like molecules; Prenol lipids; Retinoids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093385.txt b/BAFG/MSBNK-BAFG-CSL2311093385.txt index 037f6eef518..016cf89f436 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093385.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093385.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cc2c(cc1C(=C)c3ccc(cc3)C(O)=O)C(C)(C)CCC2(C)C CH$IUPAC: InChI=1S/C24H28O2/c1-15-13-20-21(24(5,6)12-11-23(20,3)4)14-19(15)16(2)17-7-9-18(10-8-17)22(25)26/h7-10,13-14H,2,11-12H2,1,3-6H3,(H,25,26) CH$LINK: CAS 153559-49-0 CH$LINK: INCHIKEY NAVMQTYZDKMPEU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001606; Organic compounds; Lipids and lipid-like molecules; Prenol lipids; Retinoids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093386.txt b/BAFG/MSBNK-BAFG-CSL2311093386.txt index 0159184464a..41ffc97b519 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093386.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093386.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cc2c(cc1C(=C)c3ccc(cc3)C(O)=O)C(C)(C)CCC2(C)C CH$IUPAC: InChI=1S/C24H28O2/c1-15-13-20-21(24(5,6)12-11-23(20,3)4)14-19(15)16(2)17-7-9-18(10-8-17)22(25)26/h7-10,13-14H,2,11-12H2,1,3-6H3,(H,25,26) CH$LINK: CAS 153559-49-0 CH$LINK: INCHIKEY NAVMQTYZDKMPEU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001606; Organic compounds; Lipids and lipid-like molecules; Prenol lipids; Retinoids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093387.txt b/BAFG/MSBNK-BAFG-CSL2311093387.txt index a567896658a..90ca3d7deff 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093387.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093387.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cc2c(cc1C(=C)c3ccc(cc3)C(O)=O)C(C)(C)CCC2(C)C CH$IUPAC: InChI=1S/C24H28O2/c1-15-13-20-21(24(5,6)12-11-23(20,3)4)14-19(15)16(2)17-7-9-18(10-8-17)22(25)26/h7-10,13-14H,2,11-12H2,1,3-6H3,(H,25,26) CH$LINK: CAS 153559-49-0 CH$LINK: INCHIKEY NAVMQTYZDKMPEU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001606; Organic compounds; Lipids and lipid-like molecules; Prenol lipids; Retinoids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093388.txt b/BAFG/MSBNK-BAFG-CSL2311093388.txt index adb5c8feeda..254ea0b8250 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093388.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093388.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(CC)O[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)C(O)=O CH$IUPAC: InChI=1S/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+,13+/m0/s1 CH$LINK: CAS 187227-45-8 CH$LINK: INCHIKEY NENPYTRHICXVCS-YNEHKIRRSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093389.txt b/BAFG/MSBNK-BAFG-CSL2311093389.txt index cf6b4cf0679..e2360a23527 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093389.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093389.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(CC)O[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)C(O)=O CH$IUPAC: InChI=1S/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+,13+/m0/s1 CH$LINK: CAS 187227-45-8 CH$LINK: INCHIKEY NENPYTRHICXVCS-YNEHKIRRSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109339.txt b/BAFG/MSBNK-BAFG-CSL231109339.txt index 0fbb65af506..4694bb07513 100644 --- a/BAFG/MSBNK-BAFG-CSL231109339.txt +++ b/BAFG/MSBNK-BAFG-CSL231109339.txt @@ -15,6 +15,7 @@ CH$SMILES: C[P+](c1ccc(F)cc1)(c2ccc(F)cc2)c3ccc(F)cc3 CH$IUPAC: InChI=1S/C19H15F3P/c1-23(17-8-2-14(20)3-9-17,18-10-4-15(21)5-11-18)19-12-6-16(22)7-13-19/h2-13H,1H3/q+1 CH$LINK: CAS 18606-51-4 CH$LINK: INCHIKEY RLZPVXZQPHPWED-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093390.txt b/BAFG/MSBNK-BAFG-CSL2311093390.txt index 78b6347812b..e95ca53d948 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093390.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093390.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(CC)O[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)C(O)=O CH$IUPAC: InChI=1S/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+,13+/m0/s1 CH$LINK: CAS 187227-45-8 CH$LINK: INCHIKEY NENPYTRHICXVCS-YNEHKIRRSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093391.txt b/BAFG/MSBNK-BAFG-CSL2311093391.txt index 4f4fb2fd7ed..442bc27d65e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093391.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093391.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(CC)O[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)C(O)=O CH$IUPAC: InChI=1S/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+,13+/m0/s1 CH$LINK: CAS 187227-45-8 CH$LINK: INCHIKEY NENPYTRHICXVCS-YNEHKIRRSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093392.txt b/BAFG/MSBNK-BAFG-CSL2311093392.txt index 8293979e268..06a5a3b419e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093392.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093392.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(CC)O[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)C(O)=O CH$IUPAC: InChI=1S/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+,13+/m0/s1 CH$LINK: CAS 187227-45-8 CH$LINK: INCHIKEY NENPYTRHICXVCS-YNEHKIRRSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093393.txt b/BAFG/MSBNK-BAFG-CSL2311093393.txt index a07e3f1ee2a..ca15673ac75 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093393.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093393.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(CC)O[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)C(O)=O CH$IUPAC: InChI=1S/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+,13+/m0/s1 CH$LINK: CAS 187227-45-8 CH$LINK: INCHIKEY NENPYTRHICXVCS-YNEHKIRRSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093394.txt b/BAFG/MSBNK-BAFG-CSL2311093394.txt index 447c216459c..4b1e8eedc7f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093394.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093394.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(CC)O[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)C(O)=O CH$IUPAC: InChI=1S/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+,13+/m0/s1 CH$LINK: CAS 187227-45-8 CH$LINK: INCHIKEY NENPYTRHICXVCS-YNEHKIRRSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093395.txt b/BAFG/MSBNK-BAFG-CSL2311093395.txt index 5345b86695a..78bb00553ed 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093395.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093395.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(CC)O[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)C(O)=O CH$IUPAC: InChI=1S/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+,13+/m0/s1 CH$LINK: CAS 187227-45-8 CH$LINK: INCHIKEY NENPYTRHICXVCS-YNEHKIRRSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093396.txt b/BAFG/MSBNK-BAFG-CSL2311093396.txt index c2254ab27bf..8dd42f7eeeb 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093396.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093396.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(CC)O[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)C(O)=O CH$IUPAC: InChI=1S/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+,13+/m0/s1 CH$LINK: CAS 187227-45-8 CH$LINK: INCHIKEY NENPYTRHICXVCS-YNEHKIRRSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093397.txt b/BAFG/MSBNK-BAFG-CSL2311093397.txt index fdbcc2fdb05..e99a5280e4d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093397.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093397.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(CC)O[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)C(O)=O CH$IUPAC: InChI=1S/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+,13+/m0/s1 CH$LINK: CAS 187227-45-8 CH$LINK: INCHIKEY NENPYTRHICXVCS-YNEHKIRRSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093398.txt b/BAFG/MSBNK-BAFG-CSL2311093398.txt index 5bcadad8b40..9d55b6cd9a5 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093398.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093398.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(CC)O[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)C(O)=O CH$IUPAC: InChI=1S/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+,13+/m0/s1 CH$LINK: CAS 187227-45-8 CH$LINK: INCHIKEY NENPYTRHICXVCS-YNEHKIRRSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093399.txt b/BAFG/MSBNK-BAFG-CSL2311093399.txt index 88c544e8291..d585aa03e0a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093399.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093399.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(CC)O[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)C(O)=O CH$IUPAC: InChI=1S/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+,13+/m0/s1 CH$LINK: CAS 187227-45-8 CH$LINK: INCHIKEY NENPYTRHICXVCS-YNEHKIRRSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23110934.txt b/BAFG/MSBNK-BAFG-CSL23110934.txt index 5acbf77d6ed..8a931d56116 100644 --- a/BAFG/MSBNK-BAFG-CSL23110934.txt +++ b/BAFG/MSBNK-BAFG-CSL23110934.txt @@ -15,6 +15,7 @@ CH$SMILES: C[N+](C)(C)Cc1ccc(cc1)C=C CH$IUPAC: InChI=1S/C12H18N/c1-5-11-6-8-12(9-7-11)10-13(2,3)4/h5-9H,1,10H2,2-4H3/q+1 CH$LINK: CAS 46231-82-7 CH$LINK: INCHIKEY WIKAJTNLVCYEQJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109340.txt b/BAFG/MSBNK-BAFG-CSL231109340.txt index d7a5f8c3041..25dc94c8e09 100644 --- a/BAFG/MSBNK-BAFG-CSL231109340.txt +++ b/BAFG/MSBNK-BAFG-CSL231109340.txt @@ -15,6 +15,7 @@ CH$SMILES: C[P+](c1ccc(F)cc1)(c2ccc(F)cc2)c3ccc(F)cc3 CH$IUPAC: InChI=1S/C19H15F3P/c1-23(17-8-2-14(20)3-9-17,18-10-4-15(21)5-11-18)19-12-6-16(22)7-13-19/h2-13H,1H3/q+1 CH$LINK: CAS 18606-51-4 CH$LINK: INCHIKEY RLZPVXZQPHPWED-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093400.txt b/BAFG/MSBNK-BAFG-CSL2311093400.txt index faee48d012b..fa2aa5de20f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093400.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093400.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(CC)O[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)C(O)=O CH$IUPAC: InChI=1S/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+,13+/m0/s1 CH$LINK: CAS 187227-45-8 CH$LINK: INCHIKEY NENPYTRHICXVCS-YNEHKIRRSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093401.txt b/BAFG/MSBNK-BAFG-CSL2311093401.txt index d636ae65810..8e2baaf9517 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093401.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093401.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(CC)O[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)C(O)=O CH$IUPAC: InChI=1S/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+,13+/m0/s1 CH$LINK: CAS 187227-45-8 CH$LINK: INCHIKEY NENPYTRHICXVCS-YNEHKIRRSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093402.txt b/BAFG/MSBNK-BAFG-CSL2311093402.txt index a972438e9aa..fa03605fc79 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093402.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093402.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(CC)O[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)C(O)=O CH$IUPAC: InChI=1S/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+,13+/m0/s1 CH$LINK: CAS 187227-45-8 CH$LINK: INCHIKEY NENPYTRHICXVCS-YNEHKIRRSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093403.txt b/BAFG/MSBNK-BAFG-CSL2311093403.txt index b82b1b1a0af..af12d1610b5 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093403.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093403.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(CC)O[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)C(O)=O CH$IUPAC: InChI=1S/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+,13+/m0/s1 CH$LINK: CAS 187227-45-8 CH$LINK: INCHIKEY NENPYTRHICXVCS-YNEHKIRRSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093404.txt b/BAFG/MSBNK-BAFG-CSL2311093404.txt index 9be88ffbd0c..6b10a246ceb 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093404.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093404.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN1CCCC1CNC(=O)c2cc(c(cc2O)N)S(=O)(=O)CC CH$IUPAC: InChI=1S/C16H25N3O4S/c1-3-19-7-5-6-11(19)10-18-16(21)12-8-15(24(22,23)4-2)13(17)9-14(12)20/h8-9,11,20H,3-7,10,17H2,1-2H3,(H,18,21) CH$LINK: CAS 148516-54-5 CH$LINK: INCHIKEY XBIBUXBARDPHCJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093405.txt b/BAFG/MSBNK-BAFG-CSL2311093405.txt index 3611b4fbb9b..e4e5038acb7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093405.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093405.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN1CCCC1CNC(=O)c2cc(c(cc2O)N)S(=O)(=O)CC CH$IUPAC: InChI=1S/C16H25N3O4S/c1-3-19-7-5-6-11(19)10-18-16(21)12-8-15(24(22,23)4-2)13(17)9-14(12)20/h8-9,11,20H,3-7,10,17H2,1-2H3,(H,18,21) CH$LINK: CAS 148516-54-5 CH$LINK: INCHIKEY XBIBUXBARDPHCJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093406.txt b/BAFG/MSBNK-BAFG-CSL2311093406.txt index 22ecd745dc4..6950aa403b2 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093406.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093406.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN1CCCC1CNC(=O)c2cc(c(cc2O)N)S(=O)(=O)CC CH$IUPAC: InChI=1S/C16H25N3O4S/c1-3-19-7-5-6-11(19)10-18-16(21)12-8-15(24(22,23)4-2)13(17)9-14(12)20/h8-9,11,20H,3-7,10,17H2,1-2H3,(H,18,21) CH$LINK: CAS 148516-54-5 CH$LINK: INCHIKEY XBIBUXBARDPHCJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093407.txt b/BAFG/MSBNK-BAFG-CSL2311093407.txt index 09e602fbfa0..2c3080cd69a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093407.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093407.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN1CCCC1CNC(=O)c2cc(c(cc2O)N)S(=O)(=O)CC CH$IUPAC: InChI=1S/C16H25N3O4S/c1-3-19-7-5-6-11(19)10-18-16(21)12-8-15(24(22,23)4-2)13(17)9-14(12)20/h8-9,11,20H,3-7,10,17H2,1-2H3,(H,18,21) CH$LINK: CAS 148516-54-5 CH$LINK: INCHIKEY XBIBUXBARDPHCJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093408.txt b/BAFG/MSBNK-BAFG-CSL2311093408.txt index f0dcf658cfa..073568de628 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093408.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093408.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN1CCCC1CNC(=O)c2cc(c(cc2O)N)S(=O)(=O)CC CH$IUPAC: InChI=1S/C16H25N3O4S/c1-3-19-7-5-6-11(19)10-18-16(21)12-8-15(24(22,23)4-2)13(17)9-14(12)20/h8-9,11,20H,3-7,10,17H2,1-2H3,(H,18,21) CH$LINK: CAS 148516-54-5 CH$LINK: INCHIKEY XBIBUXBARDPHCJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093409.txt b/BAFG/MSBNK-BAFG-CSL2311093409.txt index fcb0b20f990..5fbe83018de 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093409.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093409.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN1CCCC1CNC(=O)c2cc(c(cc2O)N)S(=O)(=O)CC CH$IUPAC: InChI=1S/C16H25N3O4S/c1-3-19-7-5-6-11(19)10-18-16(21)12-8-15(24(22,23)4-2)13(17)9-14(12)20/h8-9,11,20H,3-7,10,17H2,1-2H3,(H,18,21) CH$LINK: CAS 148516-54-5 CH$LINK: INCHIKEY XBIBUXBARDPHCJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109341.txt b/BAFG/MSBNK-BAFG-CSL231109341.txt index e595b422e4e..faf23048f2f 100644 --- a/BAFG/MSBNK-BAFG-CSL231109341.txt +++ b/BAFG/MSBNK-BAFG-CSL231109341.txt @@ -15,6 +15,7 @@ CH$SMILES: C[P+](c1ccc(F)cc1)(c2ccc(F)cc2)c3ccc(F)cc3 CH$IUPAC: InChI=1S/C19H15F3P/c1-23(17-8-2-14(20)3-9-17,18-10-4-15(21)5-11-18)19-12-6-16(22)7-13-19/h2-13H,1H3/q+1 CH$LINK: CAS 18606-51-4 CH$LINK: INCHIKEY RLZPVXZQPHPWED-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093410.txt b/BAFG/MSBNK-BAFG-CSL2311093410.txt index 25e810996df..7e32afcaf3d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093410.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093410.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN1CCCC1CNC(=O)c2cc(c(cc2O)N)S(=O)(=O)CC CH$IUPAC: InChI=1S/C16H25N3O4S/c1-3-19-7-5-6-11(19)10-18-16(21)12-8-15(24(22,23)4-2)13(17)9-14(12)20/h8-9,11,20H,3-7,10,17H2,1-2H3,(H,18,21) CH$LINK: CAS 148516-54-5 CH$LINK: INCHIKEY XBIBUXBARDPHCJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093411.txt b/BAFG/MSBNK-BAFG-CSL2311093411.txt index e7c71dcedf8..f0a5737ade7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093411.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093411.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN1CCCC1CNC(=O)c2cc(c(cc2O)N)S(=O)(=O)CC CH$IUPAC: InChI=1S/C16H25N3O4S/c1-3-19-7-5-6-11(19)10-18-16(21)12-8-15(24(22,23)4-2)13(17)9-14(12)20/h8-9,11,20H,3-7,10,17H2,1-2H3,(H,18,21) CH$LINK: CAS 148516-54-5 CH$LINK: INCHIKEY XBIBUXBARDPHCJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093412.txt b/BAFG/MSBNK-BAFG-CSL2311093412.txt index f1d8cb6cb49..5a5fc35a53d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093412.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093412.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN1CCCC1CNC(=O)c2cc(c(cc2O)N)S(=O)(=O)CC CH$IUPAC: InChI=1S/C16H25N3O4S/c1-3-19-7-5-6-11(19)10-18-16(21)12-8-15(24(22,23)4-2)13(17)9-14(12)20/h8-9,11,20H,3-7,10,17H2,1-2H3,(H,18,21) CH$LINK: CAS 148516-54-5 CH$LINK: INCHIKEY XBIBUXBARDPHCJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093413.txt b/BAFG/MSBNK-BAFG-CSL2311093413.txt index f160d6ebea0..085fda263e7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093413.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093413.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN1CCCC1CNC(=O)c2cc(c(cc2O)N)S(=O)(=O)CC CH$IUPAC: InChI=1S/C16H25N3O4S/c1-3-19-7-5-6-11(19)10-18-16(21)12-8-15(24(22,23)4-2)13(17)9-14(12)20/h8-9,11,20H,3-7,10,17H2,1-2H3,(H,18,21) CH$LINK: CAS 148516-54-5 CH$LINK: INCHIKEY XBIBUXBARDPHCJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093414.txt b/BAFG/MSBNK-BAFG-CSL2311093414.txt index efc1e6be382..99dc458fdd0 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093414.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093414.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN1CCCC1CNC(=O)c2cc(c(cc2O)N)S(=O)(=O)CC CH$IUPAC: InChI=1S/C16H25N3O4S/c1-3-19-7-5-6-11(19)10-18-16(21)12-8-15(24(22,23)4-2)13(17)9-14(12)20/h8-9,11,20H,3-7,10,17H2,1-2H3,(H,18,21) CH$LINK: CAS 148516-54-5 CH$LINK: INCHIKEY XBIBUXBARDPHCJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093415.txt b/BAFG/MSBNK-BAFG-CSL2311093415.txt index ed3a539d77b..e2aa331dffa 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093415.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093415.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN1CCCC1CNC(=O)c2cc(c(cc2O)N)S(=O)(=O)CC CH$IUPAC: InChI=1S/C16H25N3O4S/c1-3-19-7-5-6-11(19)10-18-16(21)12-8-15(24(22,23)4-2)13(17)9-14(12)20/h8-9,11,20H,3-7,10,17H2,1-2H3,(H,18,21) CH$LINK: CAS 148516-54-5 CH$LINK: INCHIKEY XBIBUXBARDPHCJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093416.txt b/BAFG/MSBNK-BAFG-CSL2311093416.txt index 2d943f229d4..e678bd1cd0e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093416.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093416.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN1CCCC1CNC(=O)c2cc(c(cc2O)N)S(=O)(=O)CC CH$IUPAC: InChI=1S/C16H25N3O4S/c1-3-19-7-5-6-11(19)10-18-16(21)12-8-15(24(22,23)4-2)13(17)9-14(12)20/h8-9,11,20H,3-7,10,17H2,1-2H3,(H,18,21) CH$LINK: CAS 148516-54-5 CH$LINK: INCHIKEY XBIBUXBARDPHCJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093417.txt b/BAFG/MSBNK-BAFG-CSL2311093417.txt index 901a70adb0d..9afe31be3b4 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093417.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093417.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN1CCCC1CNC(=O)c2cc(c(cc2O)N)S(=O)(=O)CC CH$IUPAC: InChI=1S/C16H25N3O4S/c1-3-19-7-5-6-11(19)10-18-16(21)12-8-15(24(22,23)4-2)13(17)9-14(12)20/h8-9,11,20H,3-7,10,17H2,1-2H3,(H,18,21) CH$LINK: CAS 148516-54-5 CH$LINK: INCHIKEY XBIBUXBARDPHCJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093418.txt b/BAFG/MSBNK-BAFG-CSL2311093418.txt index 872a993baaf..1691d017735 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093418.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093418.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN1CCCC1CNC(=O)c2cc(c(cc2O)N)S(=O)(=O)CC CH$IUPAC: InChI=1S/C16H25N3O4S/c1-3-19-7-5-6-11(19)10-18-16(21)12-8-15(24(22,23)4-2)13(17)9-14(12)20/h8-9,11,20H,3-7,10,17H2,1-2H3,(H,18,21) CH$LINK: CAS 148516-54-5 CH$LINK: INCHIKEY XBIBUXBARDPHCJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093419.txt b/BAFG/MSBNK-BAFG-CSL2311093419.txt index a75105a8b3b..1f2a3c41bfd 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093419.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093419.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN1CCCC1CNC(=O)c2cc(c(cc2O)N)S(=O)(=O)CC CH$IUPAC: InChI=1S/C16H25N3O4S/c1-3-19-7-5-6-11(19)10-18-16(21)12-8-15(24(22,23)4-2)13(17)9-14(12)20/h8-9,11,20H,3-7,10,17H2,1-2H3,(H,18,21) CH$LINK: CAS 148516-54-5 CH$LINK: INCHIKEY XBIBUXBARDPHCJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109342.txt b/BAFG/MSBNK-BAFG-CSL231109342.txt index f011e007e78..daf1ccfb6e2 100644 --- a/BAFG/MSBNK-BAFG-CSL231109342.txt +++ b/BAFG/MSBNK-BAFG-CSL231109342.txt @@ -15,6 +15,7 @@ CH$SMILES: C[P+](c1ccc(F)cc1)(c2ccc(F)cc2)c3ccc(F)cc3 CH$IUPAC: InChI=1S/C19H15F3P/c1-23(17-8-2-14(20)3-9-17,18-10-4-15(21)5-11-18)19-12-6-16(22)7-13-19/h2-13H,1H3/q+1 CH$LINK: CAS 18606-51-4 CH$LINK: INCHIKEY RLZPVXZQPHPWED-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093420.txt b/BAFG/MSBNK-BAFG-CSL2311093420.txt index c684a5e1f7e..455324996ba 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093420.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093420.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1COCN(Cc2sc(Cl)nc2)/C1=N/[N+]([O-])=O CH$IUPAC: InChI=1S/C8H10ClN5O3S/c1-12-4-17-5-13(8(12)11-14(15)16)3-6-2-10-7(9)18-6/h2H,3-5H2,1H3/b11-8+ CH$LINK: CAS 153719-23-4 CH$LINK: INCHIKEY NWWZPOKUUAIXIW-DHZHZOJOSA-N +CH$LINK: ChemOnt CHEMONTID:0000095; Organic compounds; Organoheterocyclic compounds; Azoles; Thiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093421.txt b/BAFG/MSBNK-BAFG-CSL2311093421.txt index 5a2ec3fc8dd..fba2c0f683b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093421.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093421.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1COCN(Cc2sc(Cl)nc2)/C1=N/[N+]([O-])=O CH$IUPAC: InChI=1S/C8H10ClN5O3S/c1-12-4-17-5-13(8(12)11-14(15)16)3-6-2-10-7(9)18-6/h2H,3-5H2,1H3/b11-8+ CH$LINK: CAS 153719-23-4 CH$LINK: INCHIKEY NWWZPOKUUAIXIW-DHZHZOJOSA-N +CH$LINK: ChemOnt CHEMONTID:0000095; Organic compounds; Organoheterocyclic compounds; Azoles; Thiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093422.txt b/BAFG/MSBNK-BAFG-CSL2311093422.txt index a3396415bcf..fec4d6068a5 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093422.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093422.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1COCN(Cc2sc(Cl)nc2)/C1=N/[N+]([O-])=O CH$IUPAC: InChI=1S/C8H10ClN5O3S/c1-12-4-17-5-13(8(12)11-14(15)16)3-6-2-10-7(9)18-6/h2H,3-5H2,1H3/b11-8+ CH$LINK: CAS 153719-23-4 CH$LINK: INCHIKEY NWWZPOKUUAIXIW-DHZHZOJOSA-N +CH$LINK: ChemOnt CHEMONTID:0000095; Organic compounds; Organoheterocyclic compounds; Azoles; Thiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093423.txt b/BAFG/MSBNK-BAFG-CSL2311093423.txt index 4edca5beebe..e2aadba2394 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093423.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093423.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1COCN(Cc2sc(Cl)nc2)/C1=N/[N+]([O-])=O CH$IUPAC: InChI=1S/C8H10ClN5O3S/c1-12-4-17-5-13(8(12)11-14(15)16)3-6-2-10-7(9)18-6/h2H,3-5H2,1H3/b11-8+ CH$LINK: CAS 153719-23-4 CH$LINK: INCHIKEY NWWZPOKUUAIXIW-DHZHZOJOSA-N +CH$LINK: ChemOnt CHEMONTID:0000095; Organic compounds; Organoheterocyclic compounds; Azoles; Thiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093424.txt b/BAFG/MSBNK-BAFG-CSL2311093424.txt index 4d82484437f..3a5454b5c63 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093424.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093424.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1COCN(Cc2sc(Cl)nc2)/C1=N/[N+]([O-])=O CH$IUPAC: InChI=1S/C8H10ClN5O3S/c1-12-4-17-5-13(8(12)11-14(15)16)3-6-2-10-7(9)18-6/h2H,3-5H2,1H3/b11-8+ CH$LINK: CAS 153719-23-4 CH$LINK: INCHIKEY NWWZPOKUUAIXIW-DHZHZOJOSA-N +CH$LINK: ChemOnt CHEMONTID:0000095; Organic compounds; Organoheterocyclic compounds; Azoles; Thiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093425.txt b/BAFG/MSBNK-BAFG-CSL2311093425.txt index 1efac4dcc8f..becc255621a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093425.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093425.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1COCN(Cc2sc(Cl)nc2)/C1=N/[N+]([O-])=O CH$IUPAC: InChI=1S/C8H10ClN5O3S/c1-12-4-17-5-13(8(12)11-14(15)16)3-6-2-10-7(9)18-6/h2H,3-5H2,1H3/b11-8+ CH$LINK: CAS 153719-23-4 CH$LINK: INCHIKEY NWWZPOKUUAIXIW-DHZHZOJOSA-N +CH$LINK: ChemOnt CHEMONTID:0000095; Organic compounds; Organoheterocyclic compounds; Azoles; Thiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093426.txt b/BAFG/MSBNK-BAFG-CSL2311093426.txt index 9a4dc17e0ac..406e942f1db 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093426.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093426.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1COCN(Cc2sc(Cl)nc2)/C1=N/[N+]([O-])=O CH$IUPAC: InChI=1S/C8H10ClN5O3S/c1-12-4-17-5-13(8(12)11-14(15)16)3-6-2-10-7(9)18-6/h2H,3-5H2,1H3/b11-8+ CH$LINK: CAS 153719-23-4 CH$LINK: INCHIKEY NWWZPOKUUAIXIW-DHZHZOJOSA-N +CH$LINK: ChemOnt CHEMONTID:0000095; Organic compounds; Organoheterocyclic compounds; Azoles; Thiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093427.txt b/BAFG/MSBNK-BAFG-CSL2311093427.txt index 32d07395999..a3d8b5a6c24 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093427.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093427.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1COCN(Cc2sc(Cl)nc2)/C1=N/[N+]([O-])=O CH$IUPAC: InChI=1S/C8H10ClN5O3S/c1-12-4-17-5-13(8(12)11-14(15)16)3-6-2-10-7(9)18-6/h2H,3-5H2,1H3/b11-8+ CH$LINK: CAS 153719-23-4 CH$LINK: INCHIKEY NWWZPOKUUAIXIW-DHZHZOJOSA-N +CH$LINK: ChemOnt CHEMONTID:0000095; Organic compounds; Organoheterocyclic compounds; Azoles; Thiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093428.txt b/BAFG/MSBNK-BAFG-CSL2311093428.txt index e5efcc48ff9..c8c25b2c80d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093428.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093428.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1COCN(Cc2sc(Cl)nc2)/C1=N/[N+]([O-])=O CH$IUPAC: InChI=1S/C8H10ClN5O3S/c1-12-4-17-5-13(8(12)11-14(15)16)3-6-2-10-7(9)18-6/h2H,3-5H2,1H3/b11-8+ CH$LINK: CAS 153719-23-4 CH$LINK: INCHIKEY NWWZPOKUUAIXIW-DHZHZOJOSA-N +CH$LINK: ChemOnt CHEMONTID:0000095; Organic compounds; Organoheterocyclic compounds; Azoles; Thiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093429.txt b/BAFG/MSBNK-BAFG-CSL2311093429.txt index dc9effc2291..70aa7300fef 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093429.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093429.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1COCN(Cc2sc(Cl)nc2)/C1=N/[N+]([O-])=O CH$IUPAC: InChI=1S/C8H10ClN5O3S/c1-12-4-17-5-13(8(12)11-14(15)16)3-6-2-10-7(9)18-6/h2H,3-5H2,1H3/b11-8+ CH$LINK: CAS 153719-23-4 CH$LINK: INCHIKEY NWWZPOKUUAIXIW-DHZHZOJOSA-N +CH$LINK: ChemOnt CHEMONTID:0000095; Organic compounds; Organoheterocyclic compounds; Azoles; Thiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109343.txt b/BAFG/MSBNK-BAFG-CSL231109343.txt index 6faed54450c..1714198af13 100644 --- a/BAFG/MSBNK-BAFG-CSL231109343.txt +++ b/BAFG/MSBNK-BAFG-CSL231109343.txt @@ -15,6 +15,7 @@ CH$SMILES: Clc1ccc(C[P+](c2ccccc2)(c3ccccc3)c4ccccc4)cc1 CH$IUPAC: InChI=1S/C25H21ClP/c26-22-18-16-21(17-19-22)20-27(23-10-4-1-5-11-23,24-12-6-2-7-13-24)25-14-8-3-9-15-25/h1-19H,20H2/q+1 CH$LINK: CAS 1530-39-8 CH$LINK: INCHIKEY APCNUVQAZQVSLQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093430.txt b/BAFG/MSBNK-BAFG-CSL2311093430.txt index 1e029134b4f..9b6f16b614e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093430.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093430.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1COCN(Cc2sc(Cl)nc2)/C1=N/[N+]([O-])=O CH$IUPAC: InChI=1S/C8H10ClN5O3S/c1-12-4-17-5-13(8(12)11-14(15)16)3-6-2-10-7(9)18-6/h2H,3-5H2,1H3/b11-8+ CH$LINK: CAS 153719-23-4 CH$LINK: INCHIKEY NWWZPOKUUAIXIW-DHZHZOJOSA-N +CH$LINK: ChemOnt CHEMONTID:0000095; Organic compounds; Organoheterocyclic compounds; Azoles; Thiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093431.txt b/BAFG/MSBNK-BAFG-CSL2311093431.txt index c620ea7d98e..74c79fff866 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093431.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093431.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1COCN(Cc2sc(Cl)nc2)/C1=N/[N+]([O-])=O CH$IUPAC: InChI=1S/C8H10ClN5O3S/c1-12-4-17-5-13(8(12)11-14(15)16)3-6-2-10-7(9)18-6/h2H,3-5H2,1H3/b11-8+ CH$LINK: CAS 153719-23-4 CH$LINK: INCHIKEY NWWZPOKUUAIXIW-DHZHZOJOSA-N +CH$LINK: ChemOnt CHEMONTID:0000095; Organic compounds; Organoheterocyclic compounds; Azoles; Thiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093432.txt b/BAFG/MSBNK-BAFG-CSL2311093432.txt index 9f67109b091..c2750ee71cb 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093432.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093432.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1COCN(Cc2sc(Cl)nc2)/C1=N/[N+]([O-])=O CH$IUPAC: InChI=1S/C8H10ClN5O3S/c1-12-4-17-5-13(8(12)11-14(15)16)3-6-2-10-7(9)18-6/h2H,3-5H2,1H3/b11-8+ CH$LINK: CAS 153719-23-4 CH$LINK: INCHIKEY NWWZPOKUUAIXIW-DHZHZOJOSA-N +CH$LINK: ChemOnt CHEMONTID:0000095; Organic compounds; Organoheterocyclic compounds; Azoles; Thiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093433.txt b/BAFG/MSBNK-BAFG-CSL2311093433.txt index 9cfb9770222..8fb476b8a1b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093433.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093433.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1COCN(Cc2sc(Cl)nc2)/C1=N/[N+]([O-])=O CH$IUPAC: InChI=1S/C8H10ClN5O3S/c1-12-4-17-5-13(8(12)11-14(15)16)3-6-2-10-7(9)18-6/h2H,3-5H2,1H3/b11-8+ CH$LINK: CAS 153719-23-4 CH$LINK: INCHIKEY NWWZPOKUUAIXIW-DHZHZOJOSA-N +CH$LINK: ChemOnt CHEMONTID:0000095; Organic compounds; Organoheterocyclic compounds; Azoles; Thiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093434.txt b/BAFG/MSBNK-BAFG-CSL2311093434.txt index 3f8b51797c0..bd01101c6a4 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093434.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093434.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1COCN(Cc2sc(Cl)nc2)/C1=N/[N+]([O-])=O CH$IUPAC: InChI=1S/C8H10ClN5O3S/c1-12-4-17-5-13(8(12)11-14(15)16)3-6-2-10-7(9)18-6/h2H,3-5H2,1H3/b11-8+ CH$LINK: CAS 153719-23-4 CH$LINK: INCHIKEY NWWZPOKUUAIXIW-DHZHZOJOSA-N +CH$LINK: ChemOnt CHEMONTID:0000095; Organic compounds; Organoheterocyclic compounds; Azoles; Thiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093435.txt b/BAFG/MSBNK-BAFG-CSL2311093435.txt index 7665b043021..3657608be91 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093435.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093435.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1COCN(Cc2sc(Cl)nc2)/C1=N/[N+]([O-])=O CH$IUPAC: InChI=1S/C8H10ClN5O3S/c1-12-4-17-5-13(8(12)11-14(15)16)3-6-2-10-7(9)18-6/h2H,3-5H2,1H3/b11-8+ CH$LINK: CAS 153719-23-4 CH$LINK: INCHIKEY NWWZPOKUUAIXIW-DHZHZOJOSA-N +CH$LINK: ChemOnt CHEMONTID:0000095; Organic compounds; Organoheterocyclic compounds; Azoles; Thiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093436.txt b/BAFG/MSBNK-BAFG-CSL2311093436.txt index 31db5316673..76283ada444 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093436.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093436.txt @@ -15,6 +15,7 @@ CH$SMILES: CNC(=C[N+](=O)[O-])NCCSCC1=CC=C(O1)C[N+](C)(C)[O-] CH$IUPAC: InChI=1S/C13H22N4O4S/c1-14-13(8-16(18)19)15-6-7-22-10-12-5-4-11(21-12)9-17(2,3)20/h4-5,8,14-15H,6-7,9-10H2,1-3H3 CH$LINK: CAS 73857-20-2 CH$LINK: INCHIKEY DFJVUWAHTQPQCV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004144; Organic compounds; Organoheterocyclic compounds; Heteroaromatic compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093437.txt b/BAFG/MSBNK-BAFG-CSL2311093437.txt index 93ec9ab8ddd..391cef4d7a5 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093437.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093437.txt @@ -15,6 +15,7 @@ CH$SMILES: CNC(=C[N+](=O)[O-])NCCSCC1=CC=C(O1)C[N+](C)(C)[O-] CH$IUPAC: InChI=1S/C13H22N4O4S/c1-14-13(8-16(18)19)15-6-7-22-10-12-5-4-11(21-12)9-17(2,3)20/h4-5,8,14-15H,6-7,9-10H2,1-3H3 CH$LINK: CAS 73857-20-2 CH$LINK: INCHIKEY DFJVUWAHTQPQCV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004144; Organic compounds; Organoheterocyclic compounds; Heteroaromatic compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093438.txt b/BAFG/MSBNK-BAFG-CSL2311093438.txt index 49845b95243..6afa3effe6d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093438.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093438.txt @@ -15,6 +15,7 @@ CH$SMILES: CNC(=C[N+](=O)[O-])NCCSCC1=CC=C(O1)C[N+](C)(C)[O-] CH$IUPAC: InChI=1S/C13H22N4O4S/c1-14-13(8-16(18)19)15-6-7-22-10-12-5-4-11(21-12)9-17(2,3)20/h4-5,8,14-15H,6-7,9-10H2,1-3H3 CH$LINK: CAS 73857-20-2 CH$LINK: INCHIKEY DFJVUWAHTQPQCV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004144; Organic compounds; Organoheterocyclic compounds; Heteroaromatic compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093439.txt b/BAFG/MSBNK-BAFG-CSL2311093439.txt index 5e935838d2d..c8de3eea206 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093439.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093439.txt @@ -15,6 +15,7 @@ CH$SMILES: CNC(=C[N+](=O)[O-])NCCSCC1=CC=C(O1)C[N+](C)(C)[O-] CH$IUPAC: InChI=1S/C13H22N4O4S/c1-14-13(8-16(18)19)15-6-7-22-10-12-5-4-11(21-12)9-17(2,3)20/h4-5,8,14-15H,6-7,9-10H2,1-3H3 CH$LINK: CAS 73857-20-2 CH$LINK: INCHIKEY DFJVUWAHTQPQCV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004144; Organic compounds; Organoheterocyclic compounds; Heteroaromatic compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109344.txt b/BAFG/MSBNK-BAFG-CSL231109344.txt index 81cc4616590..f9e2941c46d 100644 --- a/BAFG/MSBNK-BAFG-CSL231109344.txt +++ b/BAFG/MSBNK-BAFG-CSL231109344.txt @@ -15,6 +15,7 @@ CH$SMILES: Clc1ccc(C[P+](c2ccccc2)(c3ccccc3)c4ccccc4)cc1 CH$IUPAC: InChI=1S/C25H21ClP/c26-22-18-16-21(17-19-22)20-27(23-10-4-1-5-11-23,24-12-6-2-7-13-24)25-14-8-3-9-15-25/h1-19H,20H2/q+1 CH$LINK: CAS 1530-39-8 CH$LINK: INCHIKEY APCNUVQAZQVSLQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093440.txt b/BAFG/MSBNK-BAFG-CSL2311093440.txt index 538bd82fb10..f6de5cda25c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093440.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093440.txt @@ -15,6 +15,7 @@ CH$SMILES: CNC(=C[N+](=O)[O-])NCCSCC1=CC=C(O1)C[N+](C)(C)[O-] CH$IUPAC: InChI=1S/C13H22N4O4S/c1-14-13(8-16(18)19)15-6-7-22-10-12-5-4-11(21-12)9-17(2,3)20/h4-5,8,14-15H,6-7,9-10H2,1-3H3 CH$LINK: CAS 73857-20-2 CH$LINK: INCHIKEY DFJVUWAHTQPQCV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004144; Organic compounds; Organoheterocyclic compounds; Heteroaromatic compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093441.txt b/BAFG/MSBNK-BAFG-CSL2311093441.txt index 231d3864012..e664c045b61 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093441.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093441.txt @@ -15,6 +15,7 @@ CH$SMILES: CNC(=C[N+](=O)[O-])NCCSCC1=CC=C(O1)C[N+](C)(C)[O-] CH$IUPAC: InChI=1S/C13H22N4O4S/c1-14-13(8-16(18)19)15-6-7-22-10-12-5-4-11(21-12)9-17(2,3)20/h4-5,8,14-15H,6-7,9-10H2,1-3H3 CH$LINK: CAS 73857-20-2 CH$LINK: INCHIKEY DFJVUWAHTQPQCV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004144; Organic compounds; Organoheterocyclic compounds; Heteroaromatic compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093442.txt b/BAFG/MSBNK-BAFG-CSL2311093442.txt index 314fc8a0307..6e239d9b91b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093442.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093442.txt @@ -15,6 +15,7 @@ CH$SMILES: CNC(=C[N+](=O)[O-])NCCSCC1=CC=C(O1)C[N+](C)(C)[O-] CH$IUPAC: InChI=1S/C13H22N4O4S/c1-14-13(8-16(18)19)15-6-7-22-10-12-5-4-11(21-12)9-17(2,3)20/h4-5,8,14-15H,6-7,9-10H2,1-3H3 CH$LINK: CAS 73857-20-2 CH$LINK: INCHIKEY DFJVUWAHTQPQCV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004144; Organic compounds; Organoheterocyclic compounds; Heteroaromatic compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093443.txt b/BAFG/MSBNK-BAFG-CSL2311093443.txt index ca9ba95b959..974b65506b1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093443.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093443.txt @@ -15,6 +15,7 @@ CH$SMILES: CNC(=C[N+](=O)[O-])NCCSCC1=CC=C(O1)C[N+](C)(C)[O-] CH$IUPAC: InChI=1S/C13H22N4O4S/c1-14-13(8-16(18)19)15-6-7-22-10-12-5-4-11(21-12)9-17(2,3)20/h4-5,8,14-15H,6-7,9-10H2,1-3H3 CH$LINK: CAS 73857-20-2 CH$LINK: INCHIKEY DFJVUWAHTQPQCV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004144; Organic compounds; Organoheterocyclic compounds; Heteroaromatic compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093444.txt b/BAFG/MSBNK-BAFG-CSL2311093444.txt index 444526c321f..9c5cc4c60dd 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093444.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093444.txt @@ -15,6 +15,7 @@ CH$SMILES: CNC(=C[N+](=O)[O-])NCCSCC1=CC=C(O1)C[N+](C)(C)[O-] CH$IUPAC: InChI=1S/C13H22N4O4S/c1-14-13(8-16(18)19)15-6-7-22-10-12-5-4-11(21-12)9-17(2,3)20/h4-5,8,14-15H,6-7,9-10H2,1-3H3 CH$LINK: CAS 73857-20-2 CH$LINK: INCHIKEY DFJVUWAHTQPQCV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004144; Organic compounds; Organoheterocyclic compounds; Heteroaromatic compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093445.txt b/BAFG/MSBNK-BAFG-CSL2311093445.txt index 0b193a08821..a5837d317f7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093445.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093445.txt @@ -15,6 +15,7 @@ CH$SMILES: CNC(=C[N+](=O)[O-])NCCSCC1=CC=C(O1)C[N+](C)(C)[O-] CH$IUPAC: InChI=1S/C13H22N4O4S/c1-14-13(8-16(18)19)15-6-7-22-10-12-5-4-11(21-12)9-17(2,3)20/h4-5,8,14-15H,6-7,9-10H2,1-3H3 CH$LINK: CAS 73857-20-2 CH$LINK: INCHIKEY DFJVUWAHTQPQCV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004144; Organic compounds; Organoheterocyclic compounds; Heteroaromatic compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093446.txt b/BAFG/MSBNK-BAFG-CSL2311093446.txt index a56e2eb99db..06a889d0050 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093446.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093446.txt @@ -15,6 +15,7 @@ CH$SMILES: CNC(=C[N+](=O)[O-])NCCSCC1=CC=C(O1)C[N+](C)(C)[O-] CH$IUPAC: InChI=1S/C13H22N4O4S/c1-14-13(8-16(18)19)15-6-7-22-10-12-5-4-11(21-12)9-17(2,3)20/h4-5,8,14-15H,6-7,9-10H2,1-3H3 CH$LINK: CAS 73857-20-2 CH$LINK: INCHIKEY DFJVUWAHTQPQCV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004144; Organic compounds; Organoheterocyclic compounds; Heteroaromatic compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093447.txt b/BAFG/MSBNK-BAFG-CSL2311093447.txt index e344d40c758..afc4dee392b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093447.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093447.txt @@ -15,6 +15,7 @@ CH$SMILES: CNC(=C[N+](=O)[O-])NCCSCC1=CC=C(O1)C[N+](C)(C)[O-] CH$IUPAC: InChI=1S/C13H22N4O4S/c1-14-13(8-16(18)19)15-6-7-22-10-12-5-4-11(21-12)9-17(2,3)20/h4-5,8,14-15H,6-7,9-10H2,1-3H3 CH$LINK: CAS 73857-20-2 CH$LINK: INCHIKEY DFJVUWAHTQPQCV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004144; Organic compounds; Organoheterocyclic compounds; Heteroaromatic compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093448.txt b/BAFG/MSBNK-BAFG-CSL2311093448.txt index 93872d18ef7..cf69e42ebf3 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093448.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093448.txt @@ -15,6 +15,7 @@ CH$SMILES: CNC(=C[N+](=O)[O-])NCCSCC1=CC=C(O1)C[N+](C)(C)[O-] CH$IUPAC: InChI=1S/C13H22N4O4S/c1-14-13(8-16(18)19)15-6-7-22-10-12-5-4-11(21-12)9-17(2,3)20/h4-5,8,14-15H,6-7,9-10H2,1-3H3 CH$LINK: CAS 73857-20-2 CH$LINK: INCHIKEY DFJVUWAHTQPQCV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004144; Organic compounds; Organoheterocyclic compounds; Heteroaromatic compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093449.txt b/BAFG/MSBNK-BAFG-CSL2311093449.txt index 06d87d1eb49..72d3c7e0a4e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093449.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093449.txt @@ -15,6 +15,7 @@ CH$SMILES: CNC(=C[N+](=O)[O-])NCCSCC1=CC=C(O1)C[N+](C)(C)[O-] CH$IUPAC: InChI=1S/C13H22N4O4S/c1-14-13(8-16(18)19)15-6-7-22-10-12-5-4-11(21-12)9-17(2,3)20/h4-5,8,14-15H,6-7,9-10H2,1-3H3 CH$LINK: CAS 73857-20-2 CH$LINK: INCHIKEY DFJVUWAHTQPQCV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004144; Organic compounds; Organoheterocyclic compounds; Heteroaromatic compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109345.txt b/BAFG/MSBNK-BAFG-CSL231109345.txt index 53b9cfead3e..a436c779162 100644 --- a/BAFG/MSBNK-BAFG-CSL231109345.txt +++ b/BAFG/MSBNK-BAFG-CSL231109345.txt @@ -15,6 +15,7 @@ CH$SMILES: Clc1ccc(C[P+](c2ccccc2)(c3ccccc3)c4ccccc4)cc1 CH$IUPAC: InChI=1S/C25H21ClP/c26-22-18-16-21(17-19-22)20-27(23-10-4-1-5-11-23,24-12-6-2-7-13-24)25-14-8-3-9-15-25/h1-19H,20H2/q+1 CH$LINK: CAS 1530-39-8 CH$LINK: INCHIKEY APCNUVQAZQVSLQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093450.txt b/BAFG/MSBNK-BAFG-CSL2311093450.txt index 2156f22139b..e889a92e3c9 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093450.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093450.txt @@ -15,6 +15,7 @@ CH$SMILES: CNC(=C[N+](=O)[O-])NCCSCC1=CC=C(O1)C[N+](C)(C)[O-] CH$IUPAC: InChI=1S/C13H22N4O4S/c1-14-13(8-16(18)19)15-6-7-22-10-12-5-4-11(21-12)9-17(2,3)20/h4-5,8,14-15H,6-7,9-10H2,1-3H3 CH$LINK: CAS 73857-20-2 CH$LINK: INCHIKEY DFJVUWAHTQPQCV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004144; Organic compounds; Organoheterocyclic compounds; Heteroaromatic compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093451.txt b/BAFG/MSBNK-BAFG-CSL2311093451.txt index c5f08fbfcef..733fd53c369 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093451.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093451.txt @@ -15,6 +15,7 @@ CH$SMILES: CNC(=C[N+](=O)[O-])NCCSCC1=CC=C(O1)C[N+](C)(C)[O-] CH$IUPAC: InChI=1S/C13H22N4O4S/c1-14-13(8-16(18)19)15-6-7-22-10-12-5-4-11(21-12)9-17(2,3)20/h4-5,8,14-15H,6-7,9-10H2,1-3H3 CH$LINK: CAS 73857-20-2 CH$LINK: INCHIKEY DFJVUWAHTQPQCV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004144; Organic compounds; Organoheterocyclic compounds; Heteroaromatic compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093452.txt b/BAFG/MSBNK-BAFG-CSL2311093452.txt index 44f5bb7640a..f326c9ca24f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093452.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093452.txt @@ -15,6 +15,7 @@ CH$SMILES: OCCN1CCN(CCCN2c3ccccc3C=Cc4ccccc24)CC1 CH$IUPAC: InChI=1S/C23H29N3O/c27-19-18-25-16-14-24(15-17-25)12-5-13-26-22-8-3-1-6-20(22)10-11-21-7-2-4-9-23(21)26/h1-4,6-11,27H,5,12-19H2 CH$LINK: CAS 315-72-0 CH$LINK: INCHIKEY YNZFUWZUGRBMHL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000320; Organic compounds; Organoheterocyclic compounds; Benzazepines; Dibenzazepines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093453.txt b/BAFG/MSBNK-BAFG-CSL2311093453.txt index 7568cdafa3a..8c71121b8a9 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093453.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093453.txt @@ -15,6 +15,7 @@ CH$SMILES: OCCN1CCN(CCCN2c3ccccc3C=Cc4ccccc24)CC1 CH$IUPAC: InChI=1S/C23H29N3O/c27-19-18-25-16-14-24(15-17-25)12-5-13-26-22-8-3-1-6-20(22)10-11-21-7-2-4-9-23(21)26/h1-4,6-11,27H,5,12-19H2 CH$LINK: CAS 315-72-0 CH$LINK: INCHIKEY YNZFUWZUGRBMHL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000320; Organic compounds; Organoheterocyclic compounds; Benzazepines; Dibenzazepines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093454.txt b/BAFG/MSBNK-BAFG-CSL2311093454.txt index eb2c9e7c941..f0f7107d712 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093454.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093454.txt @@ -15,6 +15,7 @@ CH$SMILES: OCCN1CCN(CCCN2c3ccccc3C=Cc4ccccc24)CC1 CH$IUPAC: InChI=1S/C23H29N3O/c27-19-18-25-16-14-24(15-17-25)12-5-13-26-22-8-3-1-6-20(22)10-11-21-7-2-4-9-23(21)26/h1-4,6-11,27H,5,12-19H2 CH$LINK: CAS 315-72-0 CH$LINK: INCHIKEY YNZFUWZUGRBMHL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000320; Organic compounds; Organoheterocyclic compounds; Benzazepines; Dibenzazepines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093455.txt b/BAFG/MSBNK-BAFG-CSL2311093455.txt index 17f7480213c..37075b2474a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093455.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093455.txt @@ -15,6 +15,7 @@ CH$SMILES: OCCN1CCN(CCCN2c3ccccc3C=Cc4ccccc24)CC1 CH$IUPAC: InChI=1S/C23H29N3O/c27-19-18-25-16-14-24(15-17-25)12-5-13-26-22-8-3-1-6-20(22)10-11-21-7-2-4-9-23(21)26/h1-4,6-11,27H,5,12-19H2 CH$LINK: CAS 315-72-0 CH$LINK: INCHIKEY YNZFUWZUGRBMHL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000320; Organic compounds; Organoheterocyclic compounds; Benzazepines; Dibenzazepines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093456.txt b/BAFG/MSBNK-BAFG-CSL2311093456.txt index b6cb28d7614..bb759bcfdc4 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093456.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093456.txt @@ -15,6 +15,7 @@ CH$SMILES: OCCN1CCN(CCCN2c3ccccc3C=Cc4ccccc24)CC1 CH$IUPAC: InChI=1S/C23H29N3O/c27-19-18-25-16-14-24(15-17-25)12-5-13-26-22-8-3-1-6-20(22)10-11-21-7-2-4-9-23(21)26/h1-4,6-11,27H,5,12-19H2 CH$LINK: CAS 315-72-0 CH$LINK: INCHIKEY YNZFUWZUGRBMHL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000320; Organic compounds; Organoheterocyclic compounds; Benzazepines; Dibenzazepines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093457.txt b/BAFG/MSBNK-BAFG-CSL2311093457.txt index 8dd2df032ed..d1e9652a0e7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093457.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093457.txt @@ -15,6 +15,7 @@ CH$SMILES: OCCN1CCN(CCCN2c3ccccc3C=Cc4ccccc24)CC1 CH$IUPAC: InChI=1S/C23H29N3O/c27-19-18-25-16-14-24(15-17-25)12-5-13-26-22-8-3-1-6-20(22)10-11-21-7-2-4-9-23(21)26/h1-4,6-11,27H,5,12-19H2 CH$LINK: CAS 315-72-0 CH$LINK: INCHIKEY YNZFUWZUGRBMHL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000320; Organic compounds; Organoheterocyclic compounds; Benzazepines; Dibenzazepines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093458.txt b/BAFG/MSBNK-BAFG-CSL2311093458.txt index bb1ac237913..2b60e8fe575 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093458.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093458.txt @@ -15,6 +15,7 @@ CH$SMILES: OCCN1CCN(CCCN2c3ccccc3C=Cc4ccccc24)CC1 CH$IUPAC: InChI=1S/C23H29N3O/c27-19-18-25-16-14-24(15-17-25)12-5-13-26-22-8-3-1-6-20(22)10-11-21-7-2-4-9-23(21)26/h1-4,6-11,27H,5,12-19H2 CH$LINK: CAS 315-72-0 CH$LINK: INCHIKEY YNZFUWZUGRBMHL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000320; Organic compounds; Organoheterocyclic compounds; Benzazepines; Dibenzazepines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093459.txt b/BAFG/MSBNK-BAFG-CSL2311093459.txt index 4d558e691a2..3be18d54ba1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093459.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093459.txt @@ -15,6 +15,7 @@ CH$SMILES: OCCN1CCN(CCCN2c3ccccc3C=Cc4ccccc24)CC1 CH$IUPAC: InChI=1S/C23H29N3O/c27-19-18-25-16-14-24(15-17-25)12-5-13-26-22-8-3-1-6-20(22)10-11-21-7-2-4-9-23(21)26/h1-4,6-11,27H,5,12-19H2 CH$LINK: CAS 315-72-0 CH$LINK: INCHIKEY YNZFUWZUGRBMHL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000320; Organic compounds; Organoheterocyclic compounds; Benzazepines; Dibenzazepines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109346.txt b/BAFG/MSBNK-BAFG-CSL231109346.txt index bd738855338..ffacf09c857 100644 --- a/BAFG/MSBNK-BAFG-CSL231109346.txt +++ b/BAFG/MSBNK-BAFG-CSL231109346.txt @@ -15,6 +15,7 @@ CH$SMILES: Clc1ccc(C[P+](c2ccccc2)(c3ccccc3)c4ccccc4)cc1 CH$IUPAC: InChI=1S/C25H21ClP/c26-22-18-16-21(17-19-22)20-27(23-10-4-1-5-11-23,24-12-6-2-7-13-24)25-14-8-3-9-15-25/h1-19H,20H2/q+1 CH$LINK: CAS 1530-39-8 CH$LINK: INCHIKEY APCNUVQAZQVSLQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093460.txt b/BAFG/MSBNK-BAFG-CSL2311093460.txt index fcbbaef482a..ee0a10f9b45 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093460.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093460.txt @@ -15,6 +15,7 @@ CH$SMILES: OCCN1CCN(CCCN2c3ccccc3C=Cc4ccccc24)CC1 CH$IUPAC: InChI=1S/C23H29N3O/c27-19-18-25-16-14-24(15-17-25)12-5-13-26-22-8-3-1-6-20(22)10-11-21-7-2-4-9-23(21)26/h1-4,6-11,27H,5,12-19H2 CH$LINK: CAS 315-72-0 CH$LINK: INCHIKEY YNZFUWZUGRBMHL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000320; Organic compounds; Organoheterocyclic compounds; Benzazepines; Dibenzazepines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093461.txt b/BAFG/MSBNK-BAFG-CSL2311093461.txt index 3d1751ae27b..a75c1bafdd9 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093461.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093461.txt @@ -15,6 +15,7 @@ CH$SMILES: OCCN1CCN(CCCN2c3ccccc3C=Cc4ccccc24)CC1 CH$IUPAC: InChI=1S/C23H29N3O/c27-19-18-25-16-14-24(15-17-25)12-5-13-26-22-8-3-1-6-20(22)10-11-21-7-2-4-9-23(21)26/h1-4,6-11,27H,5,12-19H2 CH$LINK: CAS 315-72-0 CH$LINK: INCHIKEY YNZFUWZUGRBMHL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000320; Organic compounds; Organoheterocyclic compounds; Benzazepines; Dibenzazepines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093462.txt b/BAFG/MSBNK-BAFG-CSL2311093462.txt index 1035d8fa9af..a1d87027990 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093462.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093462.txt @@ -15,6 +15,7 @@ CH$SMILES: OCCN1CCN(CCCN2c3ccccc3C=Cc4ccccc24)CC1 CH$IUPAC: InChI=1S/C23H29N3O/c27-19-18-25-16-14-24(15-17-25)12-5-13-26-22-8-3-1-6-20(22)10-11-21-7-2-4-9-23(21)26/h1-4,6-11,27H,5,12-19H2 CH$LINK: CAS 315-72-0 CH$LINK: INCHIKEY YNZFUWZUGRBMHL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000320; Organic compounds; Organoheterocyclic compounds; Benzazepines; Dibenzazepines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093463.txt b/BAFG/MSBNK-BAFG-CSL2311093463.txt index 31f94f783ba..0ead00e5935 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093463.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093463.txt @@ -15,6 +15,7 @@ CH$SMILES: OCCN1CCN(CCCN2c3ccccc3C=Cc4ccccc24)CC1 CH$IUPAC: InChI=1S/C23H29N3O/c27-19-18-25-16-14-24(15-17-25)12-5-13-26-22-8-3-1-6-20(22)10-11-21-7-2-4-9-23(21)26/h1-4,6-11,27H,5,12-19H2 CH$LINK: CAS 315-72-0 CH$LINK: INCHIKEY YNZFUWZUGRBMHL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000320; Organic compounds; Organoheterocyclic compounds; Benzazepines; Dibenzazepines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093464.txt b/BAFG/MSBNK-BAFG-CSL2311093464.txt index f0c609da4c0..251f18d13bc 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093464.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093464.txt @@ -15,6 +15,7 @@ CH$SMILES: OCCN1CCN(CCCN2c3ccccc3C=Cc4ccccc24)CC1 CH$IUPAC: InChI=1S/C23H29N3O/c27-19-18-25-16-14-24(15-17-25)12-5-13-26-22-8-3-1-6-20(22)10-11-21-7-2-4-9-23(21)26/h1-4,6-11,27H,5,12-19H2 CH$LINK: CAS 315-72-0 CH$LINK: INCHIKEY YNZFUWZUGRBMHL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000320; Organic compounds; Organoheterocyclic compounds; Benzazepines; Dibenzazepines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093465.txt b/BAFG/MSBNK-BAFG-CSL2311093465.txt index 8be8976af42..743328fdbfb 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093465.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093465.txt @@ -15,6 +15,7 @@ CH$SMILES: OCCN1CCN(CCCN2c3ccccc3C=Cc4ccccc24)CC1 CH$IUPAC: InChI=1S/C23H29N3O/c27-19-18-25-16-14-24(15-17-25)12-5-13-26-22-8-3-1-6-20(22)10-11-21-7-2-4-9-23(21)26/h1-4,6-11,27H,5,12-19H2 CH$LINK: CAS 315-72-0 CH$LINK: INCHIKEY YNZFUWZUGRBMHL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000320; Organic compounds; Organoheterocyclic compounds; Benzazepines; Dibenzazepines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093466.txt b/BAFG/MSBNK-BAFG-CSL2311093466.txt index bee4453d0db..e4f4c148f56 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093466.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093466.txt @@ -15,6 +15,7 @@ CH$SMILES: OCCN1CCN(CCCN2c3ccccc3C=Cc4ccccc24)CC1 CH$IUPAC: InChI=1S/C23H29N3O/c27-19-18-25-16-14-24(15-17-25)12-5-13-26-22-8-3-1-6-20(22)10-11-21-7-2-4-9-23(21)26/h1-4,6-11,27H,5,12-19H2 CH$LINK: CAS 315-72-0 CH$LINK: INCHIKEY YNZFUWZUGRBMHL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000320; Organic compounds; Organoheterocyclic compounds; Benzazepines; Dibenzazepines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093467.txt b/BAFG/MSBNK-BAFG-CSL2311093467.txt index 06663c4348e..a889644cd74 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093467.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093467.txt @@ -15,6 +15,7 @@ CH$SMILES: OCCN1CCN(CCCN2c3ccccc3C=Cc4ccccc24)CC1 CH$IUPAC: InChI=1S/C23H29N3O/c27-19-18-25-16-14-24(15-17-25)12-5-13-26-22-8-3-1-6-20(22)10-11-21-7-2-4-9-23(21)26/h1-4,6-11,27H,5,12-19H2 CH$LINK: CAS 315-72-0 CH$LINK: INCHIKEY YNZFUWZUGRBMHL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000320; Organic compounds; Organoheterocyclic compounds; Benzazepines; Dibenzazepines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093468.txt b/BAFG/MSBNK-BAFG-CSL2311093468.txt index b6cda8aad74..3c99a45ffd6 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093468.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093468.txt @@ -15,6 +15,7 @@ CH$SMILES: [O-][N+](C)(C)C[C@H]2CCCC[C@]2(O)c1cc(OC)ccc1 CH$IUPAC: InChI=1S/C16H25NO3/c1-17(2,19)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)20-3/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3/t14-,16+/m1/s1 CH$LINK: CAS 147441-56-3 CH$LINK: INCHIKEY HBXKSXMNNGHBEA-ZBFHGGJFSA-N +CH$LINK: ChemOnt CHEMONTID:0000138; Organic compounds; Benzenoids; Phenol ethers; Anisoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093469.txt b/BAFG/MSBNK-BAFG-CSL2311093469.txt index 64fbf2580a1..266eeff34d6 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093469.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093469.txt @@ -15,6 +15,7 @@ CH$SMILES: [O-][N+](C)(C)C[C@H]2CCCC[C@]2(O)c1cc(OC)ccc1 CH$IUPAC: InChI=1S/C16H25NO3/c1-17(2,19)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)20-3/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3/t14-,16+/m1/s1 CH$LINK: CAS 147441-56-3 CH$LINK: INCHIKEY HBXKSXMNNGHBEA-ZBFHGGJFSA-N +CH$LINK: ChemOnt CHEMONTID:0000138; Organic compounds; Benzenoids; Phenol ethers; Anisoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109347.txt b/BAFG/MSBNK-BAFG-CSL231109347.txt index a6560c07091..96984e47dcd 100644 --- a/BAFG/MSBNK-BAFG-CSL231109347.txt +++ b/BAFG/MSBNK-BAFG-CSL231109347.txt @@ -15,6 +15,7 @@ CH$SMILES: Clc1ccc(C[P+](c2ccccc2)(c3ccccc3)c4ccccc4)cc1 CH$IUPAC: InChI=1S/C25H21ClP/c26-22-18-16-21(17-19-22)20-27(23-10-4-1-5-11-23,24-12-6-2-7-13-24)25-14-8-3-9-15-25/h1-19H,20H2/q+1 CH$LINK: CAS 1530-39-8 CH$LINK: INCHIKEY APCNUVQAZQVSLQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093470.txt b/BAFG/MSBNK-BAFG-CSL2311093470.txt index b93f59acdaf..852c0bfa946 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093470.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093470.txt @@ -15,6 +15,7 @@ CH$SMILES: [O-][N+](C)(C)C[C@H]2CCCC[C@]2(O)c1cc(OC)ccc1 CH$IUPAC: InChI=1S/C16H25NO3/c1-17(2,19)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)20-3/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3/t14-,16+/m1/s1 CH$LINK: CAS 147441-56-3 CH$LINK: INCHIKEY HBXKSXMNNGHBEA-ZBFHGGJFSA-N +CH$LINK: ChemOnt CHEMONTID:0000138; Organic compounds; Benzenoids; Phenol ethers; Anisoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093471.txt b/BAFG/MSBNK-BAFG-CSL2311093471.txt index 0f45574aaa3..de5f1881dd1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093471.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093471.txt @@ -15,6 +15,7 @@ CH$SMILES: [O-][N+](C)(C)C[C@H]2CCCC[C@]2(O)c1cc(OC)ccc1 CH$IUPAC: InChI=1S/C16H25NO3/c1-17(2,19)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)20-3/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3/t14-,16+/m1/s1 CH$LINK: CAS 147441-56-3 CH$LINK: INCHIKEY HBXKSXMNNGHBEA-ZBFHGGJFSA-N +CH$LINK: ChemOnt CHEMONTID:0000138; Organic compounds; Benzenoids; Phenol ethers; Anisoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093472.txt b/BAFG/MSBNK-BAFG-CSL2311093472.txt index c74fe2051bd..2689529ab70 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093472.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093472.txt @@ -15,6 +15,7 @@ CH$SMILES: [O-][N+](C)(C)C[C@H]2CCCC[C@]2(O)c1cc(OC)ccc1 CH$IUPAC: InChI=1S/C16H25NO3/c1-17(2,19)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)20-3/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3/t14-,16+/m1/s1 CH$LINK: CAS 147441-56-3 CH$LINK: INCHIKEY HBXKSXMNNGHBEA-ZBFHGGJFSA-N +CH$LINK: ChemOnt CHEMONTID:0000138; Organic compounds; Benzenoids; Phenol ethers; Anisoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093473.txt b/BAFG/MSBNK-BAFG-CSL2311093473.txt index b4dcea7d8df..2680d7a2ea3 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093473.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093473.txt @@ -15,6 +15,7 @@ CH$SMILES: [O-][N+](C)(C)C[C@H]2CCCC[C@]2(O)c1cc(OC)ccc1 CH$IUPAC: InChI=1S/C16H25NO3/c1-17(2,19)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)20-3/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3/t14-,16+/m1/s1 CH$LINK: CAS 147441-56-3 CH$LINK: INCHIKEY HBXKSXMNNGHBEA-ZBFHGGJFSA-N +CH$LINK: ChemOnt CHEMONTID:0000138; Organic compounds; Benzenoids; Phenol ethers; Anisoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093474.txt b/BAFG/MSBNK-BAFG-CSL2311093474.txt index 4e851f2e65c..df0081fdb6d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093474.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093474.txt @@ -15,6 +15,7 @@ CH$SMILES: [O-][N+](C)(C)C[C@H]2CCCC[C@]2(O)c1cc(OC)ccc1 CH$IUPAC: InChI=1S/C16H25NO3/c1-17(2,19)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)20-3/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3/t14-,16+/m1/s1 CH$LINK: CAS 147441-56-3 CH$LINK: INCHIKEY HBXKSXMNNGHBEA-ZBFHGGJFSA-N +CH$LINK: ChemOnt CHEMONTID:0000138; Organic compounds; Benzenoids; Phenol ethers; Anisoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093475.txt b/BAFG/MSBNK-BAFG-CSL2311093475.txt index 8b0db6004ea..17de4fb1a27 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093475.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093475.txt @@ -15,6 +15,7 @@ CH$SMILES: [O-][N+](C)(C)C[C@H]2CCCC[C@]2(O)c1cc(OC)ccc1 CH$IUPAC: InChI=1S/C16H25NO3/c1-17(2,19)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)20-3/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3/t14-,16+/m1/s1 CH$LINK: CAS 147441-56-3 CH$LINK: INCHIKEY HBXKSXMNNGHBEA-ZBFHGGJFSA-N +CH$LINK: ChemOnt CHEMONTID:0000138; Organic compounds; Benzenoids; Phenol ethers; Anisoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093476.txt b/BAFG/MSBNK-BAFG-CSL2311093476.txt index 8cb9b79e299..bff714eb732 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093476.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093476.txt @@ -15,6 +15,7 @@ CH$SMILES: [O-][N+](C)(C)C[C@H]2CCCC[C@]2(O)c1cc(OC)ccc1 CH$IUPAC: InChI=1S/C16H25NO3/c1-17(2,19)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)20-3/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3/t14-,16+/m1/s1 CH$LINK: CAS 147441-56-3 CH$LINK: INCHIKEY HBXKSXMNNGHBEA-ZBFHGGJFSA-N +CH$LINK: ChemOnt CHEMONTID:0000138; Organic compounds; Benzenoids; Phenol ethers; Anisoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093477.txt b/BAFG/MSBNK-BAFG-CSL2311093477.txt index 1b293fce4b2..7ee4f18bc3f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093477.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093477.txt @@ -15,6 +15,7 @@ CH$SMILES: [O-][N+](C)(C)C[C@H]2CCCC[C@]2(O)c1cc(OC)ccc1 CH$IUPAC: InChI=1S/C16H25NO3/c1-17(2,19)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)20-3/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3/t14-,16+/m1/s1 CH$LINK: CAS 147441-56-3 CH$LINK: INCHIKEY HBXKSXMNNGHBEA-ZBFHGGJFSA-N +CH$LINK: ChemOnt CHEMONTID:0000138; Organic compounds; Benzenoids; Phenol ethers; Anisoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093478.txt b/BAFG/MSBNK-BAFG-CSL2311093478.txt index aa396efed39..b196fcdfd64 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093478.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093478.txt @@ -15,6 +15,7 @@ CH$SMILES: [O-][N+](C)(C)C[C@H]2CCCC[C@]2(O)c1cc(OC)ccc1 CH$IUPAC: InChI=1S/C16H25NO3/c1-17(2,19)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)20-3/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3/t14-,16+/m1/s1 CH$LINK: CAS 147441-56-3 CH$LINK: INCHIKEY HBXKSXMNNGHBEA-ZBFHGGJFSA-N +CH$LINK: ChemOnt CHEMONTID:0000138; Organic compounds; Benzenoids; Phenol ethers; Anisoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093479.txt b/BAFG/MSBNK-BAFG-CSL2311093479.txt index 9046cd6ff7e..74d30db9519 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093479.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093479.txt @@ -15,6 +15,7 @@ CH$SMILES: [O-][N+](C)(C)C[C@H]2CCCC[C@]2(O)c1cc(OC)ccc1 CH$IUPAC: InChI=1S/C16H25NO3/c1-17(2,19)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)20-3/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3/t14-,16+/m1/s1 CH$LINK: CAS 147441-56-3 CH$LINK: INCHIKEY HBXKSXMNNGHBEA-ZBFHGGJFSA-N +CH$LINK: ChemOnt CHEMONTID:0000138; Organic compounds; Benzenoids; Phenol ethers; Anisoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109348.txt b/BAFG/MSBNK-BAFG-CSL231109348.txt index 7032ad67458..322722e18d2 100644 --- a/BAFG/MSBNK-BAFG-CSL231109348.txt +++ b/BAFG/MSBNK-BAFG-CSL231109348.txt @@ -15,6 +15,7 @@ CH$SMILES: Clc1ccc(C[P+](c2ccccc2)(c3ccccc3)c4ccccc4)cc1 CH$IUPAC: InChI=1S/C25H21ClP/c26-22-18-16-21(17-19-22)20-27(23-10-4-1-5-11-23,24-12-6-2-7-13-24)25-14-8-3-9-15-25/h1-19H,20H2/q+1 CH$LINK: CAS 1530-39-8 CH$LINK: INCHIKEY APCNUVQAZQVSLQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093480.txt b/BAFG/MSBNK-BAFG-CSL2311093480.txt index ce581abb85b..ae730ce88d5 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093480.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093480.txt @@ -15,6 +15,7 @@ CH$SMILES: [O-][N+](C)(C)C[C@H]2CCCC[C@]2(O)c1cc(OC)ccc1 CH$IUPAC: InChI=1S/C16H25NO3/c1-17(2,19)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)20-3/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3/t14-,16+/m1/s1 CH$LINK: CAS 147441-56-3 CH$LINK: INCHIKEY HBXKSXMNNGHBEA-ZBFHGGJFSA-N +CH$LINK: ChemOnt CHEMONTID:0000138; Organic compounds; Benzenoids; Phenol ethers; Anisoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093481.txt b/BAFG/MSBNK-BAFG-CSL2311093481.txt index 3a832dc0c5a..ae21f53e615 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093481.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093481.txt @@ -15,6 +15,7 @@ CH$SMILES: [O-][N+](C)(C)C[C@H]2CCCC[C@]2(O)c1cc(OC)ccc1 CH$IUPAC: InChI=1S/C16H25NO3/c1-17(2,19)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)20-3/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3/t14-,16+/m1/s1 CH$LINK: CAS 147441-56-3 CH$LINK: INCHIKEY HBXKSXMNNGHBEA-ZBFHGGJFSA-N +CH$LINK: ChemOnt CHEMONTID:0000138; Organic compounds; Benzenoids; Phenol ethers; Anisoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093482.txt b/BAFG/MSBNK-BAFG-CSL2311093482.txt index bbaf06abfe2..e936963d9fe 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093482.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093482.txt @@ -15,6 +15,7 @@ CH$SMILES: [O-][N+](C)(C)C[C@H]2CCCC[C@]2(O)c1cc(OC)ccc1 CH$IUPAC: InChI=1S/C16H25NO3/c1-17(2,19)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)20-3/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3/t14-,16+/m1/s1 CH$LINK: CAS 147441-56-3 CH$LINK: INCHIKEY HBXKSXMNNGHBEA-ZBFHGGJFSA-N +CH$LINK: ChemOnt CHEMONTID:0000138; Organic compounds; Benzenoids; Phenol ethers; Anisoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093483.txt b/BAFG/MSBNK-BAFG-CSL2311093483.txt index 167b0cd8001..5897d1ed751 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093483.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093483.txt @@ -15,6 +15,7 @@ CH$SMILES: [O-][N+](C)(C)C[C@H]2CCCC[C@]2(O)c1cc(OC)ccc1 CH$IUPAC: InChI=1S/C16H25NO3/c1-17(2,19)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)20-3/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3/t14-,16+/m1/s1 CH$LINK: CAS 147441-56-3 CH$LINK: INCHIKEY HBXKSXMNNGHBEA-ZBFHGGJFSA-N +CH$LINK: ChemOnt CHEMONTID:0000138; Organic compounds; Benzenoids; Phenol ethers; Anisoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093484.txt b/BAFG/MSBNK-BAFG-CSL2311093484.txt index 03cc8937b9e..baec57f903f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093484.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093484.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)CCOC(c1ccccc1)c2ccccc2 CH$IUPAC: InChI=1S/C17H21NO/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3 CH$LINK: CAS 58-73-1 CH$LINK: INCHIKEY ZZVUWRFHKOJYTH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093485.txt b/BAFG/MSBNK-BAFG-CSL2311093485.txt index 6c9e9bf84d2..a41ea84010a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093485.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093485.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)CCOC(c1ccccc1)c2ccccc2 CH$IUPAC: InChI=1S/C17H21NO/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3 CH$LINK: CAS 58-73-1 CH$LINK: INCHIKEY ZZVUWRFHKOJYTH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093486.txt b/BAFG/MSBNK-BAFG-CSL2311093486.txt index 1746a377223..d5f4a3ef5d3 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093486.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093486.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)CCOC(c1ccccc1)c2ccccc2 CH$IUPAC: InChI=1S/C17H21NO/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3 CH$LINK: CAS 58-73-1 CH$LINK: INCHIKEY ZZVUWRFHKOJYTH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093487.txt b/BAFG/MSBNK-BAFG-CSL2311093487.txt index e95a8a56466..09c5e6ba673 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093487.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093487.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)CCOC(c1ccccc1)c2ccccc2 CH$IUPAC: InChI=1S/C17H21NO/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3 CH$LINK: CAS 58-73-1 CH$LINK: INCHIKEY ZZVUWRFHKOJYTH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093488.txt b/BAFG/MSBNK-BAFG-CSL2311093488.txt index bb79b76e7d2..8213c4cefba 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093488.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093488.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)CCOC(c1ccccc1)c2ccccc2 CH$IUPAC: InChI=1S/C17H21NO/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3 CH$LINK: CAS 58-73-1 CH$LINK: INCHIKEY ZZVUWRFHKOJYTH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093489.txt b/BAFG/MSBNK-BAFG-CSL2311093489.txt index fdaf0397bb2..37cb508eef9 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093489.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093489.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)CCOC(c1ccccc1)c2ccccc2 CH$IUPAC: InChI=1S/C17H21NO/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3 CH$LINK: CAS 58-73-1 CH$LINK: INCHIKEY ZZVUWRFHKOJYTH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109349.txt b/BAFG/MSBNK-BAFG-CSL231109349.txt index 32bcae5d880..9972014500d 100644 --- a/BAFG/MSBNK-BAFG-CSL231109349.txt +++ b/BAFG/MSBNK-BAFG-CSL231109349.txt @@ -15,6 +15,7 @@ CH$SMILES: Clc1ccc(C[P+](c2ccccc2)(c3ccccc3)c4ccccc4)cc1 CH$IUPAC: InChI=1S/C25H21ClP/c26-22-18-16-21(17-19-22)20-27(23-10-4-1-5-11-23,24-12-6-2-7-13-24)25-14-8-3-9-15-25/h1-19H,20H2/q+1 CH$LINK: CAS 1530-39-8 CH$LINK: INCHIKEY APCNUVQAZQVSLQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093490.txt b/BAFG/MSBNK-BAFG-CSL2311093490.txt index 8d38b8667b7..7ad4353c256 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093490.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093490.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)CCOC(c1ccccc1)c2ccccc2 CH$IUPAC: InChI=1S/C17H21NO/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3 CH$LINK: CAS 58-73-1 CH$LINK: INCHIKEY ZZVUWRFHKOJYTH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093491.txt b/BAFG/MSBNK-BAFG-CSL2311093491.txt index e6d6451d9ea..8529e6a434b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093491.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093491.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)CCOC(c1ccccc1)c2ccccc2 CH$IUPAC: InChI=1S/C17H21NO/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3 CH$LINK: CAS 58-73-1 CH$LINK: INCHIKEY ZZVUWRFHKOJYTH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093492.txt b/BAFG/MSBNK-BAFG-CSL2311093492.txt index 36315ec76f5..0527119848f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093492.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093492.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)CCOC(c1ccccc1)c2ccccc2 CH$IUPAC: InChI=1S/C17H21NO/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3 CH$LINK: CAS 58-73-1 CH$LINK: INCHIKEY ZZVUWRFHKOJYTH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093493.txt b/BAFG/MSBNK-BAFG-CSL2311093493.txt index 526b42bbc24..ab3eb676822 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093493.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093493.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)CCOC(c1ccccc1)c2ccccc2 CH$IUPAC: InChI=1S/C17H21NO/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3 CH$LINK: CAS 58-73-1 CH$LINK: INCHIKEY ZZVUWRFHKOJYTH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093494.txt b/BAFG/MSBNK-BAFG-CSL2311093494.txt index 9868b8e53af..47088d65c63 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093494.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093494.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)CCOC(c1ccccc1)c2ccccc2 CH$IUPAC: InChI=1S/C17H21NO/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3 CH$LINK: CAS 58-73-1 CH$LINK: INCHIKEY ZZVUWRFHKOJYTH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093495.txt b/BAFG/MSBNK-BAFG-CSL2311093495.txt index 14af22d9539..f48f4dd37d3 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093495.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093495.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)CCOC(c1ccccc1)c2ccccc2 CH$IUPAC: InChI=1S/C17H21NO/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3 CH$LINK: CAS 58-73-1 CH$LINK: INCHIKEY ZZVUWRFHKOJYTH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093496.txt b/BAFG/MSBNK-BAFG-CSL2311093496.txt index cef91ddc87d..5842ce6b00d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093496.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093496.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)CCOC(c1ccccc1)c2ccccc2 CH$IUPAC: InChI=1S/C17H21NO/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3 CH$LINK: CAS 58-73-1 CH$LINK: INCHIKEY ZZVUWRFHKOJYTH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093497.txt b/BAFG/MSBNK-BAFG-CSL2311093497.txt index 7493402a2d0..2506c29432d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093497.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093497.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)CCOC(c1ccccc1)c2ccccc2 CH$IUPAC: InChI=1S/C17H21NO/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3 CH$LINK: CAS 58-73-1 CH$LINK: INCHIKEY ZZVUWRFHKOJYTH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093498.txt b/BAFG/MSBNK-BAFG-CSL2311093498.txt index 487aa533b58..608cec2c32b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093498.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093498.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)CCOC(c1ccccc1)c2ccccc2 CH$IUPAC: InChI=1S/C17H21NO/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3 CH$LINK: CAS 58-73-1 CH$LINK: INCHIKEY ZZVUWRFHKOJYTH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093499.txt b/BAFG/MSBNK-BAFG-CSL2311093499.txt index d5a58017b44..6d46254da0b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093499.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093499.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)CCOC(c1ccccc1)c2ccccc2 CH$IUPAC: InChI=1S/C17H21NO/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3 CH$LINK: CAS 58-73-1 CH$LINK: INCHIKEY ZZVUWRFHKOJYTH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23110935.txt b/BAFG/MSBNK-BAFG-CSL23110935.txt index b74fdc20868..6896edf493c 100644 --- a/BAFG/MSBNK-BAFG-CSL23110935.txt +++ b/BAFG/MSBNK-BAFG-CSL23110935.txt @@ -15,6 +15,7 @@ CH$SMILES: C[N+](C)(C)Cc1ccc(cc1)C=C CH$IUPAC: InChI=1S/C12H18N/c1-5-11-6-8-12(9-7-11)10-13(2,3)4/h5-9H,1,10H2,2-4H3/q+1 CH$LINK: CAS 46231-82-7 CH$LINK: INCHIKEY WIKAJTNLVCYEQJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109350.txt b/BAFG/MSBNK-BAFG-CSL231109350.txt index d41d49fa7d4..7f292523470 100644 --- a/BAFG/MSBNK-BAFG-CSL231109350.txt +++ b/BAFG/MSBNK-BAFG-CSL231109350.txt @@ -15,6 +15,7 @@ CH$SMILES: Clc1ccc(C[P+](c2ccccc2)(c3ccccc3)c4ccccc4)cc1 CH$IUPAC: InChI=1S/C25H21ClP/c26-22-18-16-21(17-19-22)20-27(23-10-4-1-5-11-23,24-12-6-2-7-13-24)25-14-8-3-9-15-25/h1-19H,20H2/q+1 CH$LINK: CAS 1530-39-8 CH$LINK: INCHIKEY APCNUVQAZQVSLQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093500.txt b/BAFG/MSBNK-BAFG-CSL2311093500.txt index e53ab0c48cd..7227fa49c81 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093500.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093500.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1c(Br)cc(Br)cc1CNC2CCC(O)CC2 CH$IUPAC: InChI=1S/C13H18Br2N2O/c14-9-5-8(13(16)12(15)6-9)7-17-10-1-3-11(18)4-2-10/h5-6,10-11,17-18H,1-4,7,16H2 CH$LINK: CAS 18683-91-5 CH$LINK: INCHIKEY JBDGDEWWOUBZPM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093501.txt b/BAFG/MSBNK-BAFG-CSL2311093501.txt index b0b68bc2ab7..2a59d23c809 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093501.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093501.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1c(Br)cc(Br)cc1CNC2CCC(O)CC2 CH$IUPAC: InChI=1S/C13H18Br2N2O/c14-9-5-8(13(16)12(15)6-9)7-17-10-1-3-11(18)4-2-10/h5-6,10-11,17-18H,1-4,7,16H2 CH$LINK: CAS 18683-91-5 CH$LINK: INCHIKEY JBDGDEWWOUBZPM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093502.txt b/BAFG/MSBNK-BAFG-CSL2311093502.txt index 46d4657f0d7..a7c007eae69 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093502.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093502.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1c(Br)cc(Br)cc1CNC2CCC(O)CC2 CH$IUPAC: InChI=1S/C13H18Br2N2O/c14-9-5-8(13(16)12(15)6-9)7-17-10-1-3-11(18)4-2-10/h5-6,10-11,17-18H,1-4,7,16H2 CH$LINK: CAS 18683-91-5 CH$LINK: INCHIKEY JBDGDEWWOUBZPM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093503.txt b/BAFG/MSBNK-BAFG-CSL2311093503.txt index 98c17174c1b..6f0895babfd 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093503.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093503.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1c(Br)cc(Br)cc1CNC2CCC(O)CC2 CH$IUPAC: InChI=1S/C13H18Br2N2O/c14-9-5-8(13(16)12(15)6-9)7-17-10-1-3-11(18)4-2-10/h5-6,10-11,17-18H,1-4,7,16H2 CH$LINK: CAS 18683-91-5 CH$LINK: INCHIKEY JBDGDEWWOUBZPM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093504.txt b/BAFG/MSBNK-BAFG-CSL2311093504.txt index a830d38e366..e58ad99b603 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093504.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093504.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1c(Br)cc(Br)cc1CNC2CCC(O)CC2 CH$IUPAC: InChI=1S/C13H18Br2N2O/c14-9-5-8(13(16)12(15)6-9)7-17-10-1-3-11(18)4-2-10/h5-6,10-11,17-18H,1-4,7,16H2 CH$LINK: CAS 18683-91-5 CH$LINK: INCHIKEY JBDGDEWWOUBZPM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093505.txt b/BAFG/MSBNK-BAFG-CSL2311093505.txt index 399a0ae24a6..1acc3054245 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093505.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093505.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1c(Br)cc(Br)cc1CNC2CCC(O)CC2 CH$IUPAC: InChI=1S/C13H18Br2N2O/c14-9-5-8(13(16)12(15)6-9)7-17-10-1-3-11(18)4-2-10/h5-6,10-11,17-18H,1-4,7,16H2 CH$LINK: CAS 18683-91-5 CH$LINK: INCHIKEY JBDGDEWWOUBZPM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093506.txt b/BAFG/MSBNK-BAFG-CSL2311093506.txt index 5949db23464..e665257b63e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093506.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093506.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1c(Br)cc(Br)cc1CNC2CCC(O)CC2 CH$IUPAC: InChI=1S/C13H18Br2N2O/c14-9-5-8(13(16)12(15)6-9)7-17-10-1-3-11(18)4-2-10/h5-6,10-11,17-18H,1-4,7,16H2 CH$LINK: CAS 18683-91-5 CH$LINK: INCHIKEY JBDGDEWWOUBZPM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093507.txt b/BAFG/MSBNK-BAFG-CSL2311093507.txt index 21d9be0c22d..b2995a20eef 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093507.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093507.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1c(Br)cc(Br)cc1CNC2CCC(O)CC2 CH$IUPAC: InChI=1S/C13H18Br2N2O/c14-9-5-8(13(16)12(15)6-9)7-17-10-1-3-11(18)4-2-10/h5-6,10-11,17-18H,1-4,7,16H2 CH$LINK: CAS 18683-91-5 CH$LINK: INCHIKEY JBDGDEWWOUBZPM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093508.txt b/BAFG/MSBNK-BAFG-CSL2311093508.txt index 8349c66650d..2feef74422b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093508.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093508.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1c(Br)cc(Br)cc1CNC2CCC(O)CC2 CH$IUPAC: InChI=1S/C13H18Br2N2O/c14-9-5-8(13(16)12(15)6-9)7-17-10-1-3-11(18)4-2-10/h5-6,10-11,17-18H,1-4,7,16H2 CH$LINK: CAS 18683-91-5 CH$LINK: INCHIKEY JBDGDEWWOUBZPM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093509.txt b/BAFG/MSBNK-BAFG-CSL2311093509.txt index c0ecedadbab..78fcff503b0 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093509.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093509.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1c(Br)cc(Br)cc1CNC2CCC(O)CC2 CH$IUPAC: InChI=1S/C13H18Br2N2O/c14-9-5-8(13(16)12(15)6-9)7-17-10-1-3-11(18)4-2-10/h5-6,10-11,17-18H,1-4,7,16H2 CH$LINK: CAS 18683-91-5 CH$LINK: INCHIKEY JBDGDEWWOUBZPM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109351.txt b/BAFG/MSBNK-BAFG-CSL231109351.txt index 64a3070f32e..f4ef0cc3f98 100644 --- a/BAFG/MSBNK-BAFG-CSL231109351.txt +++ b/BAFG/MSBNK-BAFG-CSL231109351.txt @@ -15,6 +15,7 @@ CH$SMILES: Clc1ccc(C[P+](c2ccccc2)(c3ccccc3)c4ccccc4)cc1 CH$IUPAC: InChI=1S/C25H21ClP/c26-22-18-16-21(17-19-22)20-27(23-10-4-1-5-11-23,24-12-6-2-7-13-24)25-14-8-3-9-15-25/h1-19H,20H2/q+1 CH$LINK: CAS 1530-39-8 CH$LINK: INCHIKEY APCNUVQAZQVSLQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093510.txt b/BAFG/MSBNK-BAFG-CSL2311093510.txt index 0906dfd14f7..50ce4ec81ae 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093510.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093510.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1c(Br)cc(Br)cc1CNC2CCC(O)CC2 CH$IUPAC: InChI=1S/C13H18Br2N2O/c14-9-5-8(13(16)12(15)6-9)7-17-10-1-3-11(18)4-2-10/h5-6,10-11,17-18H,1-4,7,16H2 CH$LINK: CAS 18683-91-5 CH$LINK: INCHIKEY JBDGDEWWOUBZPM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093511.txt b/BAFG/MSBNK-BAFG-CSL2311093511.txt index b49790fd26f..c78499a5c34 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093511.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093511.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1c(Br)cc(Br)cc1CNC2CCC(O)CC2 CH$IUPAC: InChI=1S/C13H18Br2N2O/c14-9-5-8(13(16)12(15)6-9)7-17-10-1-3-11(18)4-2-10/h5-6,10-11,17-18H,1-4,7,16H2 CH$LINK: CAS 18683-91-5 CH$LINK: INCHIKEY JBDGDEWWOUBZPM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093512.txt b/BAFG/MSBNK-BAFG-CSL2311093512.txt index 97f509727bd..fb787929a67 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093512.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093512.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1c(Br)cc(Br)cc1CNC2CCC(O)CC2 CH$IUPAC: InChI=1S/C13H18Br2N2O/c14-9-5-8(13(16)12(15)6-9)7-17-10-1-3-11(18)4-2-10/h5-6,10-11,17-18H,1-4,7,16H2 CH$LINK: CAS 18683-91-5 CH$LINK: INCHIKEY JBDGDEWWOUBZPM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093513.txt b/BAFG/MSBNK-BAFG-CSL2311093513.txt index c98b60a8728..44e3a84c805 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093513.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093513.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1c(Br)cc(Br)cc1CNC2CCC(O)CC2 CH$IUPAC: InChI=1S/C13H18Br2N2O/c14-9-5-8(13(16)12(15)6-9)7-17-10-1-3-11(18)4-2-10/h5-6,10-11,17-18H,1-4,7,16H2 CH$LINK: CAS 18683-91-5 CH$LINK: INCHIKEY JBDGDEWWOUBZPM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093514.txt b/BAFG/MSBNK-BAFG-CSL2311093514.txt index 1b17bc9c68e..9359dde82d1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093514.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093514.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1c(Br)cc(Br)cc1CNC2CCC(O)CC2 CH$IUPAC: InChI=1S/C13H18Br2N2O/c14-9-5-8(13(16)12(15)6-9)7-17-10-1-3-11(18)4-2-10/h5-6,10-11,17-18H,1-4,7,16H2 CH$LINK: CAS 18683-91-5 CH$LINK: INCHIKEY JBDGDEWWOUBZPM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093515.txt b/BAFG/MSBNK-BAFG-CSL2311093515.txt index daff5bd6a06..fdcb534d774 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093515.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093515.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1c(Br)cc(Br)cc1CNC2CCC(O)CC2 CH$IUPAC: InChI=1S/C13H18Br2N2O/c14-9-5-8(13(16)12(15)6-9)7-17-10-1-3-11(18)4-2-10/h5-6,10-11,17-18H,1-4,7,16H2 CH$LINK: CAS 18683-91-5 CH$LINK: INCHIKEY JBDGDEWWOUBZPM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093516.txt b/BAFG/MSBNK-BAFG-CSL2311093516.txt index 6027d98c612..3d1ac29e176 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093516.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093516.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)c1ccc(NC(=O)N(C)C)cc1 CH$IUPAC: InChI=1S/C12H18N2O/c1-9(2)10-5-7-11(8-6-10)13-12(15)14(3)4/h5-9H,1-4H3,(H,13,15) CH$LINK: CAS 34123-59-6 CH$LINK: INCHIKEY PUIYMUZLKQOUOZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093517.txt b/BAFG/MSBNK-BAFG-CSL2311093517.txt index a063ff7cdb2..830e952af25 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093517.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093517.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)c1ccc(NC(=O)N(C)C)cc1 CH$IUPAC: InChI=1S/C12H18N2O/c1-9(2)10-5-7-11(8-6-10)13-12(15)14(3)4/h5-9H,1-4H3,(H,13,15) CH$LINK: CAS 34123-59-6 CH$LINK: INCHIKEY PUIYMUZLKQOUOZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093518.txt b/BAFG/MSBNK-BAFG-CSL2311093518.txt index 2ce61c5fc2e..8b69cf57887 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093518.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093518.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)c1ccc(NC(=O)N(C)C)cc1 CH$IUPAC: InChI=1S/C12H18N2O/c1-9(2)10-5-7-11(8-6-10)13-12(15)14(3)4/h5-9H,1-4H3,(H,13,15) CH$LINK: CAS 34123-59-6 CH$LINK: INCHIKEY PUIYMUZLKQOUOZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093519.txt b/BAFG/MSBNK-BAFG-CSL2311093519.txt index 317b27027a1..3c3d2f352fe 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093519.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093519.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)c1ccc(NC(=O)N(C)C)cc1 CH$IUPAC: InChI=1S/C12H18N2O/c1-9(2)10-5-7-11(8-6-10)13-12(15)14(3)4/h5-9H,1-4H3,(H,13,15) CH$LINK: CAS 34123-59-6 CH$LINK: INCHIKEY PUIYMUZLKQOUOZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109352.txt b/BAFG/MSBNK-BAFG-CSL231109352.txt index 4ca914b3f53..169f6f1f1ac 100644 --- a/BAFG/MSBNK-BAFG-CSL231109352.txt +++ b/BAFG/MSBNK-BAFG-CSL231109352.txt @@ -15,6 +15,7 @@ CH$SMILES: Clc1ccc(C[P+](c2ccccc2)(c3ccccc3)c4ccccc4)cc1 CH$IUPAC: InChI=1S/C25H21ClP/c26-22-18-16-21(17-19-22)20-27(23-10-4-1-5-11-23,24-12-6-2-7-13-24)25-14-8-3-9-15-25/h1-19H,20H2/q+1 CH$LINK: CAS 1530-39-8 CH$LINK: INCHIKEY APCNUVQAZQVSLQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093520.txt b/BAFG/MSBNK-BAFG-CSL2311093520.txt index b24fea2a916..8e9b732f165 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093520.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093520.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)c1ccc(NC(=O)N(C)C)cc1 CH$IUPAC: InChI=1S/C12H18N2O/c1-9(2)10-5-7-11(8-6-10)13-12(15)14(3)4/h5-9H,1-4H3,(H,13,15) CH$LINK: CAS 34123-59-6 CH$LINK: INCHIKEY PUIYMUZLKQOUOZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093521.txt b/BAFG/MSBNK-BAFG-CSL2311093521.txt index 2c988185dc9..6edd485925f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093521.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093521.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)c1ccc(NC(=O)N(C)C)cc1 CH$IUPAC: InChI=1S/C12H18N2O/c1-9(2)10-5-7-11(8-6-10)13-12(15)14(3)4/h5-9H,1-4H3,(H,13,15) CH$LINK: CAS 34123-59-6 CH$LINK: INCHIKEY PUIYMUZLKQOUOZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093522.txt b/BAFG/MSBNK-BAFG-CSL2311093522.txt index 47c81c1a347..457e641261c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093522.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093522.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)c1ccc(NC(=O)N(C)C)cc1 CH$IUPAC: InChI=1S/C12H18N2O/c1-9(2)10-5-7-11(8-6-10)13-12(15)14(3)4/h5-9H,1-4H3,(H,13,15) CH$LINK: CAS 34123-59-6 CH$LINK: INCHIKEY PUIYMUZLKQOUOZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093523.txt b/BAFG/MSBNK-BAFG-CSL2311093523.txt index 05326d01e7b..486454bf3d7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093523.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093523.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)c1ccc(NC(=O)N(C)C)cc1 CH$IUPAC: InChI=1S/C12H18N2O/c1-9(2)10-5-7-11(8-6-10)13-12(15)14(3)4/h5-9H,1-4H3,(H,13,15) CH$LINK: CAS 34123-59-6 CH$LINK: INCHIKEY PUIYMUZLKQOUOZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093524.txt b/BAFG/MSBNK-BAFG-CSL2311093524.txt index f498ae35257..9f8be7f1cda 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093524.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093524.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)c1ccc(NC(=O)N(C)C)cc1 CH$IUPAC: InChI=1S/C12H18N2O/c1-9(2)10-5-7-11(8-6-10)13-12(15)14(3)4/h5-9H,1-4H3,(H,13,15) CH$LINK: CAS 34123-59-6 CH$LINK: INCHIKEY PUIYMUZLKQOUOZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093525.txt b/BAFG/MSBNK-BAFG-CSL2311093525.txt index cb244ae2719..d855e7ffd74 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093525.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093525.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)c1ccc(NC(=O)N(C)C)cc1 CH$IUPAC: InChI=1S/C12H18N2O/c1-9(2)10-5-7-11(8-6-10)13-12(15)14(3)4/h5-9H,1-4H3,(H,13,15) CH$LINK: CAS 34123-59-6 CH$LINK: INCHIKEY PUIYMUZLKQOUOZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093526.txt b/BAFG/MSBNK-BAFG-CSL2311093526.txt index e9879b6d3d4..907aed1dbb6 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093526.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093526.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)c1ccc(NC(=O)N(C)C)cc1 CH$IUPAC: InChI=1S/C12H18N2O/c1-9(2)10-5-7-11(8-6-10)13-12(15)14(3)4/h5-9H,1-4H3,(H,13,15) CH$LINK: CAS 34123-59-6 CH$LINK: INCHIKEY PUIYMUZLKQOUOZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093527.txt b/BAFG/MSBNK-BAFG-CSL2311093527.txt index 82d74754f77..e53d6245af5 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093527.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093527.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)c1ccc(NC(=O)N(C)C)cc1 CH$IUPAC: InChI=1S/C12H18N2O/c1-9(2)10-5-7-11(8-6-10)13-12(15)14(3)4/h5-9H,1-4H3,(H,13,15) CH$LINK: CAS 34123-59-6 CH$LINK: INCHIKEY PUIYMUZLKQOUOZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093528.txt b/BAFG/MSBNK-BAFG-CSL2311093528.txt index 4a87b8f3967..e87ef5a4e8b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093528.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093528.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)c1ccc(NC(=O)N(C)C)cc1 CH$IUPAC: InChI=1S/C12H18N2O/c1-9(2)10-5-7-11(8-6-10)13-12(15)14(3)4/h5-9H,1-4H3,(H,13,15) CH$LINK: CAS 34123-59-6 CH$LINK: INCHIKEY PUIYMUZLKQOUOZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093529.txt b/BAFG/MSBNK-BAFG-CSL2311093529.txt index ac6263df548..68d5cb8de27 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093529.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093529.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)c1ccc(NC(=O)N(C)C)cc1 CH$IUPAC: InChI=1S/C12H18N2O/c1-9(2)10-5-7-11(8-6-10)13-12(15)14(3)4/h5-9H,1-4H3,(H,13,15) CH$LINK: CAS 34123-59-6 CH$LINK: INCHIKEY PUIYMUZLKQOUOZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109353.txt b/BAFG/MSBNK-BAFG-CSL231109353.txt index 214c571d41c..92e7613b298 100644 --- a/BAFG/MSBNK-BAFG-CSL231109353.txt +++ b/BAFG/MSBNK-BAFG-CSL231109353.txt @@ -15,6 +15,7 @@ CH$SMILES: Clc1ccc(C[P+](c2ccccc2)(c3ccccc3)c4ccccc4)cc1 CH$IUPAC: InChI=1S/C25H21ClP/c26-22-18-16-21(17-19-22)20-27(23-10-4-1-5-11-23,24-12-6-2-7-13-24)25-14-8-3-9-15-25/h1-19H,20H2/q+1 CH$LINK: CAS 1530-39-8 CH$LINK: INCHIKEY APCNUVQAZQVSLQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093530.txt b/BAFG/MSBNK-BAFG-CSL2311093530.txt index 43af9671769..2a662259c90 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093530.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093530.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[P](=O)(CC)CC CH$IUPAC: InChI=1S/C6H15OP/c1-4-8(7,5-2)6-3/h4-6H2,1-3H3 CH$LINK: CAS 597-50-2 CH$LINK: INCHIKEY ZSSWXNPRLJLCDU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001309; Organic compounds; Organophosphorus compounds; Organic phosphines and derivatives; Organophosphine oxides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093531.txt b/BAFG/MSBNK-BAFG-CSL2311093531.txt index 369e58611a0..4754425a2e5 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093531.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093531.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[P](=O)(CC)CC CH$IUPAC: InChI=1S/C6H15OP/c1-4-8(7,5-2)6-3/h4-6H2,1-3H3 CH$LINK: CAS 597-50-2 CH$LINK: INCHIKEY ZSSWXNPRLJLCDU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001309; Organic compounds; Organophosphorus compounds; Organic phosphines and derivatives; Organophosphine oxides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093532.txt b/BAFG/MSBNK-BAFG-CSL2311093532.txt index f28f3468d10..41aa22d0ff9 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093532.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093532.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[P](=O)(CC)CC CH$IUPAC: InChI=1S/C6H15OP/c1-4-8(7,5-2)6-3/h4-6H2,1-3H3 CH$LINK: CAS 597-50-2 CH$LINK: INCHIKEY ZSSWXNPRLJLCDU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001309; Organic compounds; Organophosphorus compounds; Organic phosphines and derivatives; Organophosphine oxides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093533.txt b/BAFG/MSBNK-BAFG-CSL2311093533.txt index e06d2885f71..cc3d37d6977 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093533.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093533.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[P](=O)(CC)CC CH$IUPAC: InChI=1S/C6H15OP/c1-4-8(7,5-2)6-3/h4-6H2,1-3H3 CH$LINK: CAS 597-50-2 CH$LINK: INCHIKEY ZSSWXNPRLJLCDU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001309; Organic compounds; Organophosphorus compounds; Organic phosphines and derivatives; Organophosphine oxides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093534.txt b/BAFG/MSBNK-BAFG-CSL2311093534.txt index 60837ee535f..df511dff79f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093534.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093534.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[P](=O)(CC)CC CH$IUPAC: InChI=1S/C6H15OP/c1-4-8(7,5-2)6-3/h4-6H2,1-3H3 CH$LINK: CAS 597-50-2 CH$LINK: INCHIKEY ZSSWXNPRLJLCDU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001309; Organic compounds; Organophosphorus compounds; Organic phosphines and derivatives; Organophosphine oxides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093535.txt b/BAFG/MSBNK-BAFG-CSL2311093535.txt index db2aea07fb8..de642a2ec16 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093535.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093535.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[P](=O)(CC)CC CH$IUPAC: InChI=1S/C6H15OP/c1-4-8(7,5-2)6-3/h4-6H2,1-3H3 CH$LINK: CAS 597-50-2 CH$LINK: INCHIKEY ZSSWXNPRLJLCDU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001309; Organic compounds; Organophosphorus compounds; Organic phosphines and derivatives; Organophosphine oxides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093536.txt b/BAFG/MSBNK-BAFG-CSL2311093536.txt index dd71fc2283d..d8364773092 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093536.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093536.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[P](=O)(CC)CC CH$IUPAC: InChI=1S/C6H15OP/c1-4-8(7,5-2)6-3/h4-6H2,1-3H3 CH$LINK: CAS 597-50-2 CH$LINK: INCHIKEY ZSSWXNPRLJLCDU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001309; Organic compounds; Organophosphorus compounds; Organic phosphines and derivatives; Organophosphine oxides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093537.txt b/BAFG/MSBNK-BAFG-CSL2311093537.txt index 0bdd4791a9a..dfab4873689 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093537.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093537.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[P](=O)(CC)CC CH$IUPAC: InChI=1S/C6H15OP/c1-4-8(7,5-2)6-3/h4-6H2,1-3H3 CH$LINK: CAS 597-50-2 CH$LINK: INCHIKEY ZSSWXNPRLJLCDU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001309; Organic compounds; Organophosphorus compounds; Organic phosphines and derivatives; Organophosphine oxides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093538.txt b/BAFG/MSBNK-BAFG-CSL2311093538.txt index 4a34e53f50f..56dc8703449 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093538.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093538.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[P](=O)(CC)CC CH$IUPAC: InChI=1S/C6H15OP/c1-4-8(7,5-2)6-3/h4-6H2,1-3H3 CH$LINK: CAS 597-50-2 CH$LINK: INCHIKEY ZSSWXNPRLJLCDU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001309; Organic compounds; Organophosphorus compounds; Organic phosphines and derivatives; Organophosphine oxides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093539.txt b/BAFG/MSBNK-BAFG-CSL2311093539.txt index 44d87195e90..94c449b8dd9 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093539.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093539.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[P](=O)(CC)CC CH$IUPAC: InChI=1S/C6H15OP/c1-4-8(7,5-2)6-3/h4-6H2,1-3H3 CH$LINK: CAS 597-50-2 CH$LINK: INCHIKEY ZSSWXNPRLJLCDU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001309; Organic compounds; Organophosphorus compounds; Organic phosphines and derivatives; Organophosphine oxides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109354.txt b/BAFG/MSBNK-BAFG-CSL231109354.txt index 8084994fb58..7dff07b88f4 100644 --- a/BAFG/MSBNK-BAFG-CSL231109354.txt +++ b/BAFG/MSBNK-BAFG-CSL231109354.txt @@ -15,6 +15,7 @@ CH$SMILES: Clc1ccc(C[P+](c2ccccc2)(c3ccccc3)c4ccccc4)cc1 CH$IUPAC: InChI=1S/C25H21ClP/c26-22-18-16-21(17-19-22)20-27(23-10-4-1-5-11-23,24-12-6-2-7-13-24)25-14-8-3-9-15-25/h1-19H,20H2/q+1 CH$LINK: CAS 1530-39-8 CH$LINK: INCHIKEY APCNUVQAZQVSLQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093540.txt b/BAFG/MSBNK-BAFG-CSL2311093540.txt index 44efc54249a..29546f13863 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093540.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093540.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[P](=O)(CC)CC CH$IUPAC: InChI=1S/C6H15OP/c1-4-8(7,5-2)6-3/h4-6H2,1-3H3 CH$LINK: CAS 597-50-2 CH$LINK: INCHIKEY ZSSWXNPRLJLCDU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001309; Organic compounds; Organophosphorus compounds; Organic phosphines and derivatives; Organophosphine oxides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093541.txt b/BAFG/MSBNK-BAFG-CSL2311093541.txt index 1c341821dc9..752ecf92eb9 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093541.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093541.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[P](=O)(CC)CC CH$IUPAC: InChI=1S/C6H15OP/c1-4-8(7,5-2)6-3/h4-6H2,1-3H3 CH$LINK: CAS 597-50-2 CH$LINK: INCHIKEY ZSSWXNPRLJLCDU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001309; Organic compounds; Organophosphorus compounds; Organic phosphines and derivatives; Organophosphine oxides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093542.txt b/BAFG/MSBNK-BAFG-CSL2311093542.txt index fe0cc3c9418..b51fabc3b25 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093542.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093542.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[P](=O)(CC)CC CH$IUPAC: InChI=1S/C6H15OP/c1-4-8(7,5-2)6-3/h4-6H2,1-3H3 CH$LINK: CAS 597-50-2 CH$LINK: INCHIKEY ZSSWXNPRLJLCDU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001309; Organic compounds; Organophosphorus compounds; Organic phosphines and derivatives; Organophosphine oxides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093543.txt b/BAFG/MSBNK-BAFG-CSL2311093543.txt index e871129f8f4..4ad317559eb 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093543.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093543.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[P](=O)(CC)CC CH$IUPAC: InChI=1S/C6H15OP/c1-4-8(7,5-2)6-3/h4-6H2,1-3H3 CH$LINK: CAS 597-50-2 CH$LINK: INCHIKEY ZSSWXNPRLJLCDU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001309; Organic compounds; Organophosphorus compounds; Organic phosphines and derivatives; Organophosphine oxides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093544.txt b/BAFG/MSBNK-BAFG-CSL2311093544.txt index de1e4e8da0d..c4fc1510d75 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093544.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093544.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[P](=O)(CC)CC CH$IUPAC: InChI=1S/C6H15OP/c1-4-8(7,5-2)6-3/h4-6H2,1-3H3 CH$LINK: CAS 597-50-2 CH$LINK: INCHIKEY ZSSWXNPRLJLCDU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001309; Organic compounds; Organophosphorus compounds; Organic phosphines and derivatives; Organophosphine oxides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093545.txt b/BAFG/MSBNK-BAFG-CSL2311093545.txt index d011dfbe617..abcdbb30236 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093545.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093545.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[P](=O)(CC)CC CH$IUPAC: InChI=1S/C6H15OP/c1-4-8(7,5-2)6-3/h4-6H2,1-3H3 CH$LINK: CAS 597-50-2 CH$LINK: INCHIKEY ZSSWXNPRLJLCDU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001309; Organic compounds; Organophosphorus compounds; Organic phosphines and derivatives; Organophosphine oxides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093546.txt b/BAFG/MSBNK-BAFG-CSL2311093546.txt index 965bd9d021f..403fa0c370c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093546.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093546.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)c1ccc(cc1)C(O)=O CH$IUPAC: InChI=1S/C9H8O3/c1-6(10)7-2-4-8(5-3-7)9(11)12/h2-5H,1H3,(H,11,12) CH$LINK: CAS 586-89-0 CH$LINK: INCHIKEY QBHDSQZASIBAAI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093547.txt b/BAFG/MSBNK-BAFG-CSL2311093547.txt index bc20c7d6194..3ab5b9697ce 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093547.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093547.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)c1ccc(cc1)C(O)=O CH$IUPAC: InChI=1S/C9H8O3/c1-6(10)7-2-4-8(5-3-7)9(11)12/h2-5H,1H3,(H,11,12) CH$LINK: CAS 586-89-0 CH$LINK: INCHIKEY QBHDSQZASIBAAI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093548.txt b/BAFG/MSBNK-BAFG-CSL2311093548.txt index 4b9d3e9ad2b..25b711fd3c1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093548.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093548.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)c1ccc(cc1)C(O)=O CH$IUPAC: InChI=1S/C9H8O3/c1-6(10)7-2-4-8(5-3-7)9(11)12/h2-5H,1H3,(H,11,12) CH$LINK: CAS 586-89-0 CH$LINK: INCHIKEY QBHDSQZASIBAAI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093549.txt b/BAFG/MSBNK-BAFG-CSL2311093549.txt index c8d61e704ea..c75f27205f5 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093549.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093549.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)c1ccc(cc1)C(O)=O CH$IUPAC: InChI=1S/C9H8O3/c1-6(10)7-2-4-8(5-3-7)9(11)12/h2-5H,1H3,(H,11,12) CH$LINK: CAS 586-89-0 CH$LINK: INCHIKEY QBHDSQZASIBAAI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109355.txt b/BAFG/MSBNK-BAFG-CSL231109355.txt index fc98712e41d..0e2b27b0f12 100644 --- a/BAFG/MSBNK-BAFG-CSL231109355.txt +++ b/BAFG/MSBNK-BAFG-CSL231109355.txt @@ -15,6 +15,7 @@ CH$SMILES: Clc1ccc(C[P+](c2ccccc2)(c3ccccc3)c4ccccc4)cc1 CH$IUPAC: InChI=1S/C25H21ClP/c26-22-18-16-21(17-19-22)20-27(23-10-4-1-5-11-23,24-12-6-2-7-13-24)25-14-8-3-9-15-25/h1-19H,20H2/q+1 CH$LINK: CAS 1530-39-8 CH$LINK: INCHIKEY APCNUVQAZQVSLQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093550.txt b/BAFG/MSBNK-BAFG-CSL2311093550.txt index 6b7b0f28d5f..5eb76465aec 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093550.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093550.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)c1ccc(cc1)C(O)=O CH$IUPAC: InChI=1S/C9H8O3/c1-6(10)7-2-4-8(5-3-7)9(11)12/h2-5H,1H3,(H,11,12) CH$LINK: CAS 586-89-0 CH$LINK: INCHIKEY QBHDSQZASIBAAI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093558.txt b/BAFG/MSBNK-BAFG-CSL2311093558.txt index 1e5a6a84249..edd0cf6b69f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093558.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093558.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCNC(=O)OCC#CI CH$IUPAC: InChI=1S/C8H12INO2/c1-2-3-6-10-8(11)12-7-4-5-9/h2-3,6-7H2,1H3,(H,10,11) CH$LINK: CAS 55406-53-6 CH$LINK: INCHIKEY WYVVKGNFXHOCQV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002285; Organic compounds; Organic acids and derivatives; Carboximidic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109356.txt b/BAFG/MSBNK-BAFG-CSL231109356.txt index a36c9863fa9..fd668230114 100644 --- a/BAFG/MSBNK-BAFG-CSL231109356.txt +++ b/BAFG/MSBNK-BAFG-CSL231109356.txt @@ -15,6 +15,7 @@ CH$SMILES: Clc1ccc(C[P+](c2ccccc2)(c3ccccc3)c4ccccc4)cc1 CH$IUPAC: InChI=1S/C25H21ClP/c26-22-18-16-21(17-19-22)20-27(23-10-4-1-5-11-23,24-12-6-2-7-13-24)25-14-8-3-9-15-25/h1-19H,20H2/q+1 CH$LINK: CAS 1530-39-8 CH$LINK: INCHIKEY APCNUVQAZQVSLQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093562.txt b/BAFG/MSBNK-BAFG-CSL2311093562.txt index d0d58ac4830..95feeab98e5 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093562.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093562.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCNC(=O)OCC#CI CH$IUPAC: InChI=1S/C8H12INO2/c1-2-3-6-10-8(11)12-7-4-5-9/h2-3,6-7H2,1H3,(H,10,11) CH$LINK: CAS 55406-53-6 CH$LINK: INCHIKEY WYVVKGNFXHOCQV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002285; Organic compounds; Organic acids and derivatives; Carboximidic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093563.txt b/BAFG/MSBNK-BAFG-CSL2311093563.txt index 85396ad535e..5589c65d54f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093563.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093563.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCNC(=O)OCC#CI CH$IUPAC: InChI=1S/C8H12INO2/c1-2-3-6-10-8(11)12-7-4-5-9/h2-3,6-7H2,1H3,(H,10,11) CH$LINK: CAS 55406-53-6 CH$LINK: INCHIKEY WYVVKGNFXHOCQV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002285; Organic compounds; Organic acids and derivatives; Carboximidic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093564.txt b/BAFG/MSBNK-BAFG-CSL2311093564.txt index d35ec232c54..bc0b0a981dd 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093564.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093564.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCNC(=O)OCC#CI CH$IUPAC: InChI=1S/C8H12INO2/c1-2-3-6-10-8(11)12-7-4-5-9/h2-3,6-7H2,1H3,(H,10,11) CH$LINK: CAS 55406-53-6 CH$LINK: INCHIKEY WYVVKGNFXHOCQV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002285; Organic compounds; Organic acids and derivatives; Carboximidic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093565.txt b/BAFG/MSBNK-BAFG-CSL2311093565.txt index 427d82c072e..de148c901a2 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093565.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093565.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCNC(=O)OCC#CI CH$IUPAC: InChI=1S/C8H12INO2/c1-2-3-6-10-8(11)12-7-4-5-9/h2-3,6-7H2,1H3,(H,10,11) CH$LINK: CAS 55406-53-6 CH$LINK: INCHIKEY WYVVKGNFXHOCQV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002285; Organic compounds; Organic acids and derivatives; Carboximidic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093567.txt b/BAFG/MSBNK-BAFG-CSL2311093567.txt index 3efabc2f9d0..0c307a27564 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093567.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093567.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=NC2=C(N1)C(=S)N=C(N2)N CH$IUPAC: InChI=1S/C5H5N5S/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11) CH$LINK: CAS 154-42-7 CH$LINK: INCHIKEY WYWHKKSPHMUBEB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093568.txt b/BAFG/MSBNK-BAFG-CSL2311093568.txt index b67dcf9aa29..8261d7bb75a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093568.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093568.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=NC2=C(N1)C(=S)N=C(N2)N CH$IUPAC: InChI=1S/C5H5N5S/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11) CH$LINK: CAS 154-42-7 CH$LINK: INCHIKEY WYWHKKSPHMUBEB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093569.txt b/BAFG/MSBNK-BAFG-CSL2311093569.txt index 79e77e3f7c2..e42c735753d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093569.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093569.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=NC2=C(N1)C(=S)N=C(N2)N CH$IUPAC: InChI=1S/C5H5N5S/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11) CH$LINK: CAS 154-42-7 CH$LINK: INCHIKEY WYWHKKSPHMUBEB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109357.txt b/BAFG/MSBNK-BAFG-CSL231109357.txt index 2192f6ce5fe..bf96bdf6255 100644 --- a/BAFG/MSBNK-BAFG-CSL231109357.txt +++ b/BAFG/MSBNK-BAFG-CSL231109357.txt @@ -15,6 +15,7 @@ CH$SMILES: Clc1ccc(C[P+](c2ccccc2)(c3ccccc3)c4ccccc4)cc1 CH$IUPAC: InChI=1S/C25H21ClP/c26-22-18-16-21(17-19-22)20-27(23-10-4-1-5-11-23,24-12-6-2-7-13-24)25-14-8-3-9-15-25/h1-19H,20H2/q+1 CH$LINK: CAS 1530-39-8 CH$LINK: INCHIKEY APCNUVQAZQVSLQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093570.txt b/BAFG/MSBNK-BAFG-CSL2311093570.txt index c0664b99408..43f158a6c52 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093570.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093570.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=NC2=C(N1)C(=S)N=C(N2)N CH$IUPAC: InChI=1S/C5H5N5S/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11) CH$LINK: CAS 154-42-7 CH$LINK: INCHIKEY WYWHKKSPHMUBEB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093571.txt b/BAFG/MSBNK-BAFG-CSL2311093571.txt index 530de3856bc..3ff8478cfa9 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093571.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093571.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=NC2=C(N1)C(=S)N=C(N2)N CH$IUPAC: InChI=1S/C5H5N5S/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11) CH$LINK: CAS 154-42-7 CH$LINK: INCHIKEY WYWHKKSPHMUBEB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093572.txt b/BAFG/MSBNK-BAFG-CSL2311093572.txt index bab8cdc6e8f..1c18f4b3f76 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093572.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093572.txt @@ -15,6 +15,7 @@ CH$SMILES: CNCC(c1ccc(cc1)O)C2(CCCCC2)O CH$IUPAC: InChI=1S/C15H23NO2/c1-16-11-14(12-5-7-13(17)8-6-12)15(18)9-3-2-4-10-15/h5-8,14,16-18H,2-4,9-11H2,1H3 CH$LINK: CAS 135308-74-6 CH$LINK: INCHIKEY MMSWXJSQCAEDLK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000129; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Alcohols and polyols AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093573.txt b/BAFG/MSBNK-BAFG-CSL2311093573.txt index ebda3f68e81..16f064fad95 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093573.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093573.txt @@ -15,6 +15,7 @@ CH$SMILES: CNCC(c1ccc(cc1)O)C2(CCCCC2)O CH$IUPAC: InChI=1S/C15H23NO2/c1-16-11-14(12-5-7-13(17)8-6-12)15(18)9-3-2-4-10-15/h5-8,14,16-18H,2-4,9-11H2,1H3 CH$LINK: CAS 135308-74-6 CH$LINK: INCHIKEY MMSWXJSQCAEDLK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000129; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Alcohols and polyols AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093574.txt b/BAFG/MSBNK-BAFG-CSL2311093574.txt index 123c2305546..058494c0c23 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093574.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093574.txt @@ -15,6 +15,7 @@ CH$SMILES: CNCC(c1ccc(cc1)O)C2(CCCCC2)O CH$IUPAC: InChI=1S/C15H23NO2/c1-16-11-14(12-5-7-13(17)8-6-12)15(18)9-3-2-4-10-15/h5-8,14,16-18H,2-4,9-11H2,1H3 CH$LINK: CAS 135308-74-6 CH$LINK: INCHIKEY MMSWXJSQCAEDLK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000129; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Alcohols and polyols AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093575.txt b/BAFG/MSBNK-BAFG-CSL2311093575.txt index 1f446d0adbe..67b4af53ac7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093575.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093575.txt @@ -15,6 +15,7 @@ CH$SMILES: CNCC(c1ccc(cc1)O)C2(CCCCC2)O CH$IUPAC: InChI=1S/C15H23NO2/c1-16-11-14(12-5-7-13(17)8-6-12)15(18)9-3-2-4-10-15/h5-8,14,16-18H,2-4,9-11H2,1H3 CH$LINK: CAS 135308-74-6 CH$LINK: INCHIKEY MMSWXJSQCAEDLK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000129; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Alcohols and polyols AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093576.txt b/BAFG/MSBNK-BAFG-CSL2311093576.txt index 34fabaf1939..dd54741c5dc 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093576.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093576.txt @@ -15,6 +15,7 @@ CH$SMILES: CNCC(c1ccc(cc1)O)C2(CCCCC2)O CH$IUPAC: InChI=1S/C15H23NO2/c1-16-11-14(12-5-7-13(17)8-6-12)15(18)9-3-2-4-10-15/h5-8,14,16-18H,2-4,9-11H2,1H3 CH$LINK: CAS 135308-74-6 CH$LINK: INCHIKEY MMSWXJSQCAEDLK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000129; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Alcohols and polyols AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093577.txt b/BAFG/MSBNK-BAFG-CSL2311093577.txt index 183238f70c6..91bccc894bd 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093577.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093577.txt @@ -15,6 +15,7 @@ CH$SMILES: CNCC(c1ccc(cc1)O)C2(CCCCC2)O CH$IUPAC: InChI=1S/C15H23NO2/c1-16-11-14(12-5-7-13(17)8-6-12)15(18)9-3-2-4-10-15/h5-8,14,16-18H,2-4,9-11H2,1H3 CH$LINK: CAS 135308-74-6 CH$LINK: INCHIKEY MMSWXJSQCAEDLK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000129; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Alcohols and polyols AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093578.txt b/BAFG/MSBNK-BAFG-CSL2311093578.txt index 181f0d0dc2e..984e7558182 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093578.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093578.txt @@ -15,6 +15,7 @@ CH$SMILES: CNCC(c1ccc(cc1)O)C2(CCCCC2)O CH$IUPAC: InChI=1S/C15H23NO2/c1-16-11-14(12-5-7-13(17)8-6-12)15(18)9-3-2-4-10-15/h5-8,14,16-18H,2-4,9-11H2,1H3 CH$LINK: CAS 135308-74-6 CH$LINK: INCHIKEY MMSWXJSQCAEDLK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000129; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Alcohols and polyols AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093579.txt b/BAFG/MSBNK-BAFG-CSL2311093579.txt index ca33234b0a9..9c663be2fb7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093579.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093579.txt @@ -15,6 +15,7 @@ CH$SMILES: CNCC(c1ccc(cc1)O)C2(CCCCC2)O CH$IUPAC: InChI=1S/C15H23NO2/c1-16-11-14(12-5-7-13(17)8-6-12)15(18)9-3-2-4-10-15/h5-8,14,16-18H,2-4,9-11H2,1H3 CH$LINK: CAS 135308-74-6 CH$LINK: INCHIKEY MMSWXJSQCAEDLK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000129; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Alcohols and polyols AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109358.txt b/BAFG/MSBNK-BAFG-CSL231109358.txt index 87a312dc2b7..df111c30639 100644 --- a/BAFG/MSBNK-BAFG-CSL231109358.txt +++ b/BAFG/MSBNK-BAFG-CSL231109358.txt @@ -15,6 +15,7 @@ CH$SMILES: Clc1ccc(C[P+](c2ccccc2)(c3ccccc3)c4ccccc4)cc1 CH$IUPAC: InChI=1S/C25H21ClP/c26-22-18-16-21(17-19-22)20-27(23-10-4-1-5-11-23,24-12-6-2-7-13-24)25-14-8-3-9-15-25/h1-19H,20H2/q+1 CH$LINK: CAS 1530-39-8 CH$LINK: INCHIKEY APCNUVQAZQVSLQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093580.txt b/BAFG/MSBNK-BAFG-CSL2311093580.txt index d9f47fe4001..a662a11e9c8 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093580.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093580.txt @@ -15,6 +15,7 @@ CH$SMILES: CNCC(c1ccc(cc1)O)C2(CCCCC2)O CH$IUPAC: InChI=1S/C15H23NO2/c1-16-11-14(12-5-7-13(17)8-6-12)15(18)9-3-2-4-10-15/h5-8,14,16-18H,2-4,9-11H2,1H3 CH$LINK: CAS 135308-74-6 CH$LINK: INCHIKEY MMSWXJSQCAEDLK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000129; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Alcohols and polyols AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093581.txt b/BAFG/MSBNK-BAFG-CSL2311093581.txt index e45bf78142b..3a94c82f394 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093581.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093581.txt @@ -15,6 +15,7 @@ CH$SMILES: CNCC(c1ccc(cc1)O)C2(CCCCC2)O CH$IUPAC: InChI=1S/C15H23NO2/c1-16-11-14(12-5-7-13(17)8-6-12)15(18)9-3-2-4-10-15/h5-8,14,16-18H,2-4,9-11H2,1H3 CH$LINK: CAS 135308-74-6 CH$LINK: INCHIKEY MMSWXJSQCAEDLK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000129; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Alcohols and polyols AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093582.txt b/BAFG/MSBNK-BAFG-CSL2311093582.txt index 92d0f584272..5b25fad01f8 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093582.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093582.txt @@ -15,6 +15,7 @@ CH$SMILES: CNCC(c1ccc(cc1)O)C2(CCCCC2)O CH$IUPAC: InChI=1S/C15H23NO2/c1-16-11-14(12-5-7-13(17)8-6-12)15(18)9-3-2-4-10-15/h5-8,14,16-18H,2-4,9-11H2,1H3 CH$LINK: CAS 135308-74-6 CH$LINK: INCHIKEY MMSWXJSQCAEDLK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000129; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Alcohols and polyols AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093583.txt b/BAFG/MSBNK-BAFG-CSL2311093583.txt index ccc2f8ec487..cbe3cc7e215 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093583.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093583.txt @@ -15,6 +15,7 @@ CH$SMILES: CNCC(c1ccc(cc1)O)C2(CCCCC2)O CH$IUPAC: InChI=1S/C15H23NO2/c1-16-11-14(12-5-7-13(17)8-6-12)15(18)9-3-2-4-10-15/h5-8,14,16-18H,2-4,9-11H2,1H3 CH$LINK: CAS 135308-74-6 CH$LINK: INCHIKEY MMSWXJSQCAEDLK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000129; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Alcohols and polyols AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093584.txt b/BAFG/MSBNK-BAFG-CSL2311093584.txt index 240733922b9..20e5a167969 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093584.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093584.txt @@ -15,6 +15,7 @@ CH$SMILES: CNCC(c1ccc(cc1)O)C2(CCCCC2)O CH$IUPAC: InChI=1S/C15H23NO2/c1-16-11-14(12-5-7-13(17)8-6-12)15(18)9-3-2-4-10-15/h5-8,14,16-18H,2-4,9-11H2,1H3 CH$LINK: CAS 135308-74-6 CH$LINK: INCHIKEY MMSWXJSQCAEDLK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000129; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Alcohols and polyols AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093585.txt b/BAFG/MSBNK-BAFG-CSL2311093585.txt index 1e73c3098d4..b1d005a218c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093585.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093585.txt @@ -15,6 +15,7 @@ CH$SMILES: CNCC(c1ccc(cc1)O)C2(CCCCC2)O CH$IUPAC: InChI=1S/C15H23NO2/c1-16-11-14(12-5-7-13(17)8-6-12)15(18)9-3-2-4-10-15/h5-8,14,16-18H,2-4,9-11H2,1H3 CH$LINK: CAS 135308-74-6 CH$LINK: INCHIKEY MMSWXJSQCAEDLK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000129; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Alcohols and polyols AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093586.txt b/BAFG/MSBNK-BAFG-CSL2311093586.txt index f207ab9fded..c807cd572ce 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093586.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093586.txt @@ -15,6 +15,7 @@ CH$SMILES: CNCC(c1ccc(cc1)O)C2(CCCCC2)O CH$IUPAC: InChI=1S/C15H23NO2/c1-16-11-14(12-5-7-13(17)8-6-12)15(18)9-3-2-4-10-15/h5-8,14,16-18H,2-4,9-11H2,1H3 CH$LINK: CAS 135308-74-6 CH$LINK: INCHIKEY MMSWXJSQCAEDLK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000129; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Alcohols and polyols AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093587.txt b/BAFG/MSBNK-BAFG-CSL2311093587.txt index 46856fb68f5..d122343a94a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093587.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093587.txt @@ -15,6 +15,7 @@ CH$SMILES: CNCC(c1ccc(cc1)O)C2(CCCCC2)O CH$IUPAC: InChI=1S/C15H23NO2/c1-16-11-14(12-5-7-13(17)8-6-12)15(18)9-3-2-4-10-15/h5-8,14,16-18H,2-4,9-11H2,1H3 CH$LINK: CAS 135308-74-6 CH$LINK: INCHIKEY MMSWXJSQCAEDLK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000129; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Alcohols and polyols AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093588.txt b/BAFG/MSBNK-BAFG-CSL2311093588.txt index cb0d10a09fe..53a16cab51f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093588.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093588.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)C[C@H](CN)CC(O)=O CH$IUPAC: InChI=1S/C8H17NO2/c1-6(2)3-7(5-9)4-8(10)11/h6-7H,3-5,9H2,1-2H3,(H,10,11)/t7-/m0/s1 CH$LINK: CAS 148553-50-8 CH$LINK: INCHIKEY AYXYPKUFHZROOJ-ZETCQYMHSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093589.txt b/BAFG/MSBNK-BAFG-CSL2311093589.txt index cdf1eacb133..97b3e8a8f2e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093589.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093589.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)C[C@H](CN)CC(O)=O CH$IUPAC: InChI=1S/C8H17NO2/c1-6(2)3-7(5-9)4-8(10)11/h6-7H,3-5,9H2,1-2H3,(H,10,11)/t7-/m0/s1 CH$LINK: CAS 148553-50-8 CH$LINK: INCHIKEY AYXYPKUFHZROOJ-ZETCQYMHSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109359.txt b/BAFG/MSBNK-BAFG-CSL231109359.txt index 038a18ec863..bfe5ce35932 100644 --- a/BAFG/MSBNK-BAFG-CSL231109359.txt +++ b/BAFG/MSBNK-BAFG-CSL231109359.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC[P+](CCCC)(CCCC)CC1OCCO1 CH$IUPAC: InChI=1S/C16H34O2P/c1-4-7-12-19(13-8-5-2,14-9-6-3)15-16-17-10-11-18-16/h16H,4-15H2,1-3H3/q+1 CH$LINK: CAS 115754-62-6 CH$LINK: INCHIKEY UZFMTNNVUZWLQV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001316; Organic compounds; Organoheterocyclic compounds; Dioxolanes; 1,3-dioxolanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093590.txt b/BAFG/MSBNK-BAFG-CSL2311093590.txt index 9fddedd5e40..ea9712145c6 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093590.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093590.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)C[C@H](CN)CC(O)=O CH$IUPAC: InChI=1S/C8H17NO2/c1-6(2)3-7(5-9)4-8(10)11/h6-7H,3-5,9H2,1-2H3,(H,10,11)/t7-/m0/s1 CH$LINK: CAS 148553-50-8 CH$LINK: INCHIKEY AYXYPKUFHZROOJ-ZETCQYMHSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093591.txt b/BAFG/MSBNK-BAFG-CSL2311093591.txt index 1054909f560..864fef71f3b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093591.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093591.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)C[C@H](CN)CC(O)=O CH$IUPAC: InChI=1S/C8H17NO2/c1-6(2)3-7(5-9)4-8(10)11/h6-7H,3-5,9H2,1-2H3,(H,10,11)/t7-/m0/s1 CH$LINK: CAS 148553-50-8 CH$LINK: INCHIKEY AYXYPKUFHZROOJ-ZETCQYMHSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093592.txt b/BAFG/MSBNK-BAFG-CSL2311093592.txt index 1f37dbc3c7c..1f93d8f14dd 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093592.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093592.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)C[C@H](CN)CC(O)=O CH$IUPAC: InChI=1S/C8H17NO2/c1-6(2)3-7(5-9)4-8(10)11/h6-7H,3-5,9H2,1-2H3,(H,10,11)/t7-/m0/s1 CH$LINK: CAS 148553-50-8 CH$LINK: INCHIKEY AYXYPKUFHZROOJ-ZETCQYMHSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093593.txt b/BAFG/MSBNK-BAFG-CSL2311093593.txt index 5b8318d4ab4..1d6f37aa678 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093593.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093593.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)C[C@H](CN)CC(O)=O CH$IUPAC: InChI=1S/C8H17NO2/c1-6(2)3-7(5-9)4-8(10)11/h6-7H,3-5,9H2,1-2H3,(H,10,11)/t7-/m0/s1 CH$LINK: CAS 148553-50-8 CH$LINK: INCHIKEY AYXYPKUFHZROOJ-ZETCQYMHSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093594.txt b/BAFG/MSBNK-BAFG-CSL2311093594.txt index 5df64467628..9ee8224c861 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093594.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093594.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)C[C@H](CN)CC(O)=O CH$IUPAC: InChI=1S/C8H17NO2/c1-6(2)3-7(5-9)4-8(10)11/h6-7H,3-5,9H2,1-2H3,(H,10,11)/t7-/m0/s1 CH$LINK: CAS 148553-50-8 CH$LINK: INCHIKEY AYXYPKUFHZROOJ-ZETCQYMHSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093595.txt b/BAFG/MSBNK-BAFG-CSL2311093595.txt index 8b4aefefa45..0edeb82e259 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093595.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093595.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)C[C@H](CN)CC(O)=O CH$IUPAC: InChI=1S/C8H17NO2/c1-6(2)3-7(5-9)4-8(10)11/h6-7H,3-5,9H2,1-2H3,(H,10,11)/t7-/m0/s1 CH$LINK: CAS 148553-50-8 CH$LINK: INCHIKEY AYXYPKUFHZROOJ-ZETCQYMHSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093596.txt b/BAFG/MSBNK-BAFG-CSL2311093596.txt index ac52931864c..fcc57ec401c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093596.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093596.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)C[C@H](CN)CC(O)=O CH$IUPAC: InChI=1S/C8H17NO2/c1-6(2)3-7(5-9)4-8(10)11/h6-7H,3-5,9H2,1-2H3,(H,10,11)/t7-/m0/s1 CH$LINK: CAS 148553-50-8 CH$LINK: INCHIKEY AYXYPKUFHZROOJ-ZETCQYMHSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093597.txt b/BAFG/MSBNK-BAFG-CSL2311093597.txt index 4871372f815..d979e77700c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093597.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093597.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)C[C@H](CN)CC(O)=O CH$IUPAC: InChI=1S/C8H17NO2/c1-6(2)3-7(5-9)4-8(10)11/h6-7H,3-5,9H2,1-2H3,(H,10,11)/t7-/m0/s1 CH$LINK: CAS 148553-50-8 CH$LINK: INCHIKEY AYXYPKUFHZROOJ-ZETCQYMHSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093598.txt b/BAFG/MSBNK-BAFG-CSL2311093598.txt index 8a5e31ef246..93e45c79f60 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093598.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093598.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12CC[C@H]3[C@@H](CCc4cc(O)c(O)cc34)[C@@H]1CCC2=O CH$IUPAC: InChI=1S/C18H22O3/c1-18-7-6-11-12(14(18)4-5-17(18)21)3-2-10-8-15(19)16(20)9-13(10)11/h8-9,11-12,14,19-20H,2-7H2,1H3/t11-,12+,14-,18-/m0/s1 CH$LINK: CAS 362-06-1 CH$LINK: INCHIKEY SWINWPBPEKHUOD-JPVZDGGYSA-N +CH$LINK: ChemOnt CHEMONTID:0001466; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Estrane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093599.txt b/BAFG/MSBNK-BAFG-CSL2311093599.txt index b1af9a8b0ed..6ce79176f11 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093599.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093599.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12CC[C@H]3[C@@H](CCc4cc(O)c(O)cc34)[C@@H]1CCC2=O CH$IUPAC: InChI=1S/C18H22O3/c1-18-7-6-11-12(14(18)4-5-17(18)21)3-2-10-8-15(19)16(20)9-13(10)11/h8-9,11-12,14,19-20H,2-7H2,1H3/t11-,12+,14-,18-/m0/s1 CH$LINK: CAS 362-06-1 CH$LINK: INCHIKEY SWINWPBPEKHUOD-JPVZDGGYSA-N +CH$LINK: ChemOnt CHEMONTID:0001466; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Estrane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23110936.txt b/BAFG/MSBNK-BAFG-CSL23110936.txt index 1b36aa5c51b..16cdae8fef4 100644 --- a/BAFG/MSBNK-BAFG-CSL23110936.txt +++ b/BAFG/MSBNK-BAFG-CSL23110936.txt @@ -15,6 +15,7 @@ CH$SMILES: C[N+](C)(C)Cc1ccc(cc1)C=C CH$IUPAC: InChI=1S/C12H18N/c1-5-11-6-8-12(9-7-11)10-13(2,3)4/h5-9H,1,10H2,2-4H3/q+1 CH$LINK: CAS 46231-82-7 CH$LINK: INCHIKEY WIKAJTNLVCYEQJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109360.txt b/BAFG/MSBNK-BAFG-CSL231109360.txt index eb499dbdd98..957574531d0 100644 --- a/BAFG/MSBNK-BAFG-CSL231109360.txt +++ b/BAFG/MSBNK-BAFG-CSL231109360.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC[P+](CCCC)(CCCC)CC1OCCO1 CH$IUPAC: InChI=1S/C16H34O2P/c1-4-7-12-19(13-8-5-2,14-9-6-3)15-16-17-10-11-18-16/h16H,4-15H2,1-3H3/q+1 CH$LINK: CAS 115754-62-6 CH$LINK: INCHIKEY UZFMTNNVUZWLQV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001316; Organic compounds; Organoheterocyclic compounds; Dioxolanes; 1,3-dioxolanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093600.txt b/BAFG/MSBNK-BAFG-CSL2311093600.txt index 043ef8d3e2e..49b160e76d4 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093600.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093600.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12CC[C@H]3[C@@H](CCc4cc(O)c(O)cc34)[C@@H]1CCC2=O CH$IUPAC: InChI=1S/C18H22O3/c1-18-7-6-11-12(14(18)4-5-17(18)21)3-2-10-8-15(19)16(20)9-13(10)11/h8-9,11-12,14,19-20H,2-7H2,1H3/t11-,12+,14-,18-/m0/s1 CH$LINK: CAS 362-06-1 CH$LINK: INCHIKEY SWINWPBPEKHUOD-JPVZDGGYSA-N +CH$LINK: ChemOnt CHEMONTID:0001466; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Estrane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093601.txt b/BAFG/MSBNK-BAFG-CSL2311093601.txt index 878aaf37a54..7a0b8d92594 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093601.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093601.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12CC[C@H]3[C@@H](CCc4cc(O)c(O)cc34)[C@@H]1CCC2=O CH$IUPAC: InChI=1S/C18H22O3/c1-18-7-6-11-12(14(18)4-5-17(18)21)3-2-10-8-15(19)16(20)9-13(10)11/h8-9,11-12,14,19-20H,2-7H2,1H3/t11-,12+,14-,18-/m0/s1 CH$LINK: CAS 362-06-1 CH$LINK: INCHIKEY SWINWPBPEKHUOD-JPVZDGGYSA-N +CH$LINK: ChemOnt CHEMONTID:0001466; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Estrane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093602.txt b/BAFG/MSBNK-BAFG-CSL2311093602.txt index 81a9102a218..04da235b681 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093602.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093602.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12CC[C@H]3[C@@H](CCc4cc(O)c(O)cc34)[C@@H]1CCC2=O CH$IUPAC: InChI=1S/C18H22O3/c1-18-7-6-11-12(14(18)4-5-17(18)21)3-2-10-8-15(19)16(20)9-13(10)11/h8-9,11-12,14,19-20H,2-7H2,1H3/t11-,12+,14-,18-/m0/s1 CH$LINK: CAS 362-06-1 CH$LINK: INCHIKEY SWINWPBPEKHUOD-JPVZDGGYSA-N +CH$LINK: ChemOnt CHEMONTID:0001466; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Estrane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093603.txt b/BAFG/MSBNK-BAFG-CSL2311093603.txt index 5a63a687343..5bae4f96eb8 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093603.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093603.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12CC[C@H]3[C@@H](CCc4cc(O)c(O)cc34)[C@@H]1CCC2=O CH$IUPAC: InChI=1S/C18H22O3/c1-18-7-6-11-12(14(18)4-5-17(18)21)3-2-10-8-15(19)16(20)9-13(10)11/h8-9,11-12,14,19-20H,2-7H2,1H3/t11-,12+,14-,18-/m0/s1 CH$LINK: CAS 362-06-1 CH$LINK: INCHIKEY SWINWPBPEKHUOD-JPVZDGGYSA-N +CH$LINK: ChemOnt CHEMONTID:0001466; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Estrane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093604.txt b/BAFG/MSBNK-BAFG-CSL2311093604.txt index b99e72c8789..e25aaacf8b2 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093604.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093604.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12CC[C@H]3[C@@H](CCc4cc(O)c(O)cc34)[C@@H]1CCC2=O CH$IUPAC: InChI=1S/C18H22O3/c1-18-7-6-11-12(14(18)4-5-17(18)21)3-2-10-8-15(19)16(20)9-13(10)11/h8-9,11-12,14,19-20H,2-7H2,1H3/t11-,12+,14-,18-/m0/s1 CH$LINK: CAS 362-06-1 CH$LINK: INCHIKEY SWINWPBPEKHUOD-JPVZDGGYSA-N +CH$LINK: ChemOnt CHEMONTID:0001466; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Estrane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093605.txt b/BAFG/MSBNK-BAFG-CSL2311093605.txt index 64d507e79e8..29ffe895e5f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093605.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093605.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12CC[C@H]3[C@@H](CCc4cc(O)c(O)cc34)[C@@H]1CCC2=O CH$IUPAC: InChI=1S/C18H22O3/c1-18-7-6-11-12(14(18)4-5-17(18)21)3-2-10-8-15(19)16(20)9-13(10)11/h8-9,11-12,14,19-20H,2-7H2,1H3/t11-,12+,14-,18-/m0/s1 CH$LINK: CAS 362-06-1 CH$LINK: INCHIKEY SWINWPBPEKHUOD-JPVZDGGYSA-N +CH$LINK: ChemOnt CHEMONTID:0001466; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Estrane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093606.txt b/BAFG/MSBNK-BAFG-CSL2311093606.txt index 2a2fa169edd..be091cc3067 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093606.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093606.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12CC[C@H]3[C@@H](CCc4cc(O)c(O)cc34)[C@@H]1CCC2=O CH$IUPAC: InChI=1S/C18H22O3/c1-18-7-6-11-12(14(18)4-5-17(18)21)3-2-10-8-15(19)16(20)9-13(10)11/h8-9,11-12,14,19-20H,2-7H2,1H3/t11-,12+,14-,18-/m0/s1 CH$LINK: CAS 362-06-1 CH$LINK: INCHIKEY SWINWPBPEKHUOD-JPVZDGGYSA-N +CH$LINK: ChemOnt CHEMONTID:0001466; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Estrane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093607.txt b/BAFG/MSBNK-BAFG-CSL2311093607.txt index 16ca25878dc..d50817a58a6 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093607.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093607.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12CC[C@H]3[C@@H](CCc4cc(O)c(O)cc34)[C@@H]1CCC2=O CH$IUPAC: InChI=1S/C18H22O3/c1-18-7-6-11-12(14(18)4-5-17(18)21)3-2-10-8-15(19)16(20)9-13(10)11/h8-9,11-12,14,19-20H,2-7H2,1H3/t11-,12+,14-,18-/m0/s1 CH$LINK: CAS 362-06-1 CH$LINK: INCHIKEY SWINWPBPEKHUOD-JPVZDGGYSA-N +CH$LINK: ChemOnt CHEMONTID:0001466; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Estrane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093608.txt b/BAFG/MSBNK-BAFG-CSL2311093608.txt index e2f8c5c841a..92d45c8dd2f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093608.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093608.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12CC[C@H]3[C@@H](CCc4cc(O)c(O)cc34)[C@@H]1CCC2=O CH$IUPAC: InChI=1S/C18H22O3/c1-18-7-6-11-12(14(18)4-5-17(18)21)3-2-10-8-15(19)16(20)9-13(10)11/h8-9,11-12,14,19-20H,2-7H2,1H3/t11-,12+,14-,18-/m0/s1 CH$LINK: CAS 362-06-1 CH$LINK: INCHIKEY SWINWPBPEKHUOD-JPVZDGGYSA-N +CH$LINK: ChemOnt CHEMONTID:0001466; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Estrane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093609.txt b/BAFG/MSBNK-BAFG-CSL2311093609.txt index 8cdf79ed470..59bbfba333f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093609.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093609.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12CC[C@H]3[C@@H](CCc4cc(O)c(O)cc34)[C@@H]1CCC2=O CH$IUPAC: InChI=1S/C18H22O3/c1-18-7-6-11-12(14(18)4-5-17(18)21)3-2-10-8-15(19)16(20)9-13(10)11/h8-9,11-12,14,19-20H,2-7H2,1H3/t11-,12+,14-,18-/m0/s1 CH$LINK: CAS 362-06-1 CH$LINK: INCHIKEY SWINWPBPEKHUOD-JPVZDGGYSA-N +CH$LINK: ChemOnt CHEMONTID:0001466; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Estrane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109361.txt b/BAFG/MSBNK-BAFG-CSL231109361.txt index c588aa6e009..f33275aefc8 100644 --- a/BAFG/MSBNK-BAFG-CSL231109361.txt +++ b/BAFG/MSBNK-BAFG-CSL231109361.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC[P+](CCCC)(CCCC)CC1OCCO1 CH$IUPAC: InChI=1S/C16H34O2P/c1-4-7-12-19(13-8-5-2,14-9-6-3)15-16-17-10-11-18-16/h16H,4-15H2,1-3H3/q+1 CH$LINK: CAS 115754-62-6 CH$LINK: INCHIKEY UZFMTNNVUZWLQV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001316; Organic compounds; Organoheterocyclic compounds; Dioxolanes; 1,3-dioxolanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093610.txt b/BAFG/MSBNK-BAFG-CSL2311093610.txt index f880ca34f7d..96eba916471 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093610.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093610.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12CC[C@H]3[C@@H](CCc4cc(O)c(O)cc34)[C@@H]1CCC2=O CH$IUPAC: InChI=1S/C18H22O3/c1-18-7-6-11-12(14(18)4-5-17(18)21)3-2-10-8-15(19)16(20)9-13(10)11/h8-9,11-12,14,19-20H,2-7H2,1H3/t11-,12+,14-,18-/m0/s1 CH$LINK: CAS 362-06-1 CH$LINK: INCHIKEY SWINWPBPEKHUOD-JPVZDGGYSA-N +CH$LINK: ChemOnt CHEMONTID:0001466; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Estrane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093611.txt b/BAFG/MSBNK-BAFG-CSL2311093611.txt index 76b52dd3419..3f17ef99fd2 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093611.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093611.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12CC[C@H]3[C@@H](CCc4cc(O)c(O)cc34)[C@@H]1CCC2=O CH$IUPAC: InChI=1S/C18H22O3/c1-18-7-6-11-12(14(18)4-5-17(18)21)3-2-10-8-15(19)16(20)9-13(10)11/h8-9,11-12,14,19-20H,2-7H2,1H3/t11-,12+,14-,18-/m0/s1 CH$LINK: CAS 362-06-1 CH$LINK: INCHIKEY SWINWPBPEKHUOD-JPVZDGGYSA-N +CH$LINK: ChemOnt CHEMONTID:0001466; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Estrane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093612.txt b/BAFG/MSBNK-BAFG-CSL2311093612.txt index 46d783fb92f..0c8ce57826b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093612.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093612.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12CC[C@H]3[C@@H](CCc4cc(O)c(O)cc34)[C@@H]1CCC2=O CH$IUPAC: InChI=1S/C18H22O3/c1-18-7-6-11-12(14(18)4-5-17(18)21)3-2-10-8-15(19)16(20)9-13(10)11/h8-9,11-12,14,19-20H,2-7H2,1H3/t11-,12+,14-,18-/m0/s1 CH$LINK: CAS 362-06-1 CH$LINK: INCHIKEY SWINWPBPEKHUOD-JPVZDGGYSA-N +CH$LINK: ChemOnt CHEMONTID:0001466; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Estrane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093613.txt b/BAFG/MSBNK-BAFG-CSL2311093613.txt index bc08b14bd9b..cf34a49c061 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093613.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093613.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCC1=NC2(CCCC2)C(=O)N1Cc3ccc(cc3)c4ccccc4c5n[nH]nn5 CH$IUPAC: InChI=1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30) CH$LINK: CAS 138402-11-6 CH$LINK: INCHIKEY YOSHYTLCDANDAN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093614.txt b/BAFG/MSBNK-BAFG-CSL2311093614.txt index ab6c9a5f1d6..4a6f86891c3 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093614.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093614.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCC1=NC2(CCCC2)C(=O)N1Cc3ccc(cc3)c4ccccc4c5n[nH]nn5 CH$IUPAC: InChI=1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30) CH$LINK: CAS 138402-11-6 CH$LINK: INCHIKEY YOSHYTLCDANDAN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093615.txt b/BAFG/MSBNK-BAFG-CSL2311093615.txt index ee12cf324e1..40b5aafbb28 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093615.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093615.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCC1=NC2(CCCC2)C(=O)N1Cc3ccc(cc3)c4ccccc4c5n[nH]nn5 CH$IUPAC: InChI=1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30) CH$LINK: CAS 138402-11-6 CH$LINK: INCHIKEY YOSHYTLCDANDAN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093616.txt b/BAFG/MSBNK-BAFG-CSL2311093616.txt index 631e5ca8480..00a413b813c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093616.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093616.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCC1=NC2(CCCC2)C(=O)N1Cc3ccc(cc3)c4ccccc4c5n[nH]nn5 CH$IUPAC: InChI=1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30) CH$LINK: CAS 138402-11-6 CH$LINK: INCHIKEY YOSHYTLCDANDAN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093617.txt b/BAFG/MSBNK-BAFG-CSL2311093617.txt index 22992c49627..abb4d4ddad3 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093617.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093617.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCC1=NC2(CCCC2)C(=O)N1Cc3ccc(cc3)c4ccccc4c5n[nH]nn5 CH$IUPAC: InChI=1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30) CH$LINK: CAS 138402-11-6 CH$LINK: INCHIKEY YOSHYTLCDANDAN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093618.txt b/BAFG/MSBNK-BAFG-CSL2311093618.txt index 966ef710081..8be5a2542a2 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093618.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093618.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCC1=NC2(CCCC2)C(=O)N1Cc3ccc(cc3)c4ccccc4c5n[nH]nn5 CH$IUPAC: InChI=1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30) CH$LINK: CAS 138402-11-6 CH$LINK: INCHIKEY YOSHYTLCDANDAN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093619.txt b/BAFG/MSBNK-BAFG-CSL2311093619.txt index be670e9bd6f..0aff4585a66 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093619.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093619.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCC1=NC2(CCCC2)C(=O)N1Cc3ccc(cc3)c4ccccc4c5n[nH]nn5 CH$IUPAC: InChI=1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30) CH$LINK: CAS 138402-11-6 CH$LINK: INCHIKEY YOSHYTLCDANDAN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109362.txt b/BAFG/MSBNK-BAFG-CSL231109362.txt index 118ba51312d..ec7f4d8c664 100644 --- a/BAFG/MSBNK-BAFG-CSL231109362.txt +++ b/BAFG/MSBNK-BAFG-CSL231109362.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC[P+](CCCC)(CCCC)CC1OCCO1 CH$IUPAC: InChI=1S/C16H34O2P/c1-4-7-12-19(13-8-5-2,14-9-6-3)15-16-17-10-11-18-16/h16H,4-15H2,1-3H3/q+1 CH$LINK: CAS 115754-62-6 CH$LINK: INCHIKEY UZFMTNNVUZWLQV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001316; Organic compounds; Organoheterocyclic compounds; Dioxolanes; 1,3-dioxolanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093620.txt b/BAFG/MSBNK-BAFG-CSL2311093620.txt index 65ba17c1bd9..1e13aee7450 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093620.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093620.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCC1=NC2(CCCC2)C(=O)N1Cc3ccc(cc3)c4ccccc4c5n[nH]nn5 CH$IUPAC: InChI=1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30) CH$LINK: CAS 138402-11-6 CH$LINK: INCHIKEY YOSHYTLCDANDAN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093621.txt b/BAFG/MSBNK-BAFG-CSL2311093621.txt index ba6ce925669..d9d799fef33 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093621.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093621.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCC1=NC2(CCCC2)C(=O)N1Cc3ccc(cc3)c4ccccc4c5n[nH]nn5 CH$IUPAC: InChI=1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30) CH$LINK: CAS 138402-11-6 CH$LINK: INCHIKEY YOSHYTLCDANDAN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093622.txt b/BAFG/MSBNK-BAFG-CSL2311093622.txt index 5fe25e1c06a..4452e168d68 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093622.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093622.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCC1=NC2(CCCC2)C(=O)N1Cc3ccc(cc3)c4ccccc4c5n[nH]nn5 CH$IUPAC: InChI=1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30) CH$LINK: CAS 138402-11-6 CH$LINK: INCHIKEY YOSHYTLCDANDAN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093623.txt b/BAFG/MSBNK-BAFG-CSL2311093623.txt index 7b06470bd60..59124b8be76 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093623.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093623.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCC1=NC2(CCCC2)C(=O)N1Cc3ccc(cc3)c4ccccc4c5n[nH]nn5 CH$IUPAC: InChI=1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30) CH$LINK: CAS 138402-11-6 CH$LINK: INCHIKEY YOSHYTLCDANDAN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093624.txt b/BAFG/MSBNK-BAFG-CSL2311093624.txt index 46c351c0128..b8387981bd7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093624.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093624.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCC1=NC2(CCCC2)C(=O)N1Cc3ccc(cc3)c4ccccc4c5n[nH]nn5 CH$IUPAC: InChI=1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30) CH$LINK: CAS 138402-11-6 CH$LINK: INCHIKEY YOSHYTLCDANDAN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093625.txt b/BAFG/MSBNK-BAFG-CSL2311093625.txt index 264a1ce0cc8..781d72b4fa2 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093625.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093625.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCC1=NC2(CCCC2)C(=O)N1Cc3ccc(cc3)c4ccccc4c5n[nH]nn5 CH$IUPAC: InChI=1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30) CH$LINK: CAS 138402-11-6 CH$LINK: INCHIKEY YOSHYTLCDANDAN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093626.txt b/BAFG/MSBNK-BAFG-CSL2311093626.txt index 620942f3540..61d020f5556 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093626.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093626.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCC1=NC2(CCCC2)C(=O)N1Cc3ccc(cc3)c4ccccc4c5n[nH]nn5 CH$IUPAC: InChI=1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30) CH$LINK: CAS 138402-11-6 CH$LINK: INCHIKEY YOSHYTLCDANDAN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093627.txt b/BAFG/MSBNK-BAFG-CSL2311093627.txt index de644c53230..d1e444c839d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093627.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093627.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCC1=NC2(CCCC2)C(=O)N1Cc3ccc(cc3)c4ccccc4c5n[nH]nn5 CH$IUPAC: InChI=1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30) CH$LINK: CAS 138402-11-6 CH$LINK: INCHIKEY YOSHYTLCDANDAN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093628.txt b/BAFG/MSBNK-BAFG-CSL2311093628.txt index 60da2dd59b9..8e7ce6eeccc 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093628.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093628.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCC1=NC2(CCCC2)C(=O)N1Cc3ccc(cc3)c4ccccc4c5n[nH]nn5 CH$IUPAC: InChI=1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30) CH$LINK: CAS 138402-11-6 CH$LINK: INCHIKEY YOSHYTLCDANDAN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093629.txt b/BAFG/MSBNK-BAFG-CSL2311093629.txt index 86efd22e36e..9b24769e6ec 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093629.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093629.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)NC(CC1=CC(=C(C=C1F)F)F)CC(=O)N2CCN3C(=NN=C3C(F)(F)F)C2 CH$IUPAC: InChI=1S/C18H17F6N5O2/c1-9(30)25-11(4-10-5-13(20)14(21)7-12(10)19)6-16(31)28-2-3-29-15(8-28)26-27-17(29)18(22,23)24/h5,7,11H,2-4,6,8H2,1H3,(H,25,30) CH$LINK: CAS 1379666-94-0 CH$LINK: INCHIKEY YGFMQPHTQKCJPI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000186; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109363.txt b/BAFG/MSBNK-BAFG-CSL231109363.txt index 91eb9094631..d12b410d441 100644 --- a/BAFG/MSBNK-BAFG-CSL231109363.txt +++ b/BAFG/MSBNK-BAFG-CSL231109363.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC[P+](CCCC)(CCCC)CC1OCCO1 CH$IUPAC: InChI=1S/C16H34O2P/c1-4-7-12-19(13-8-5-2,14-9-6-3)15-16-17-10-11-18-16/h16H,4-15H2,1-3H3/q+1 CH$LINK: CAS 115754-62-6 CH$LINK: INCHIKEY UZFMTNNVUZWLQV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001316; Organic compounds; Organoheterocyclic compounds; Dioxolanes; 1,3-dioxolanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093630.txt b/BAFG/MSBNK-BAFG-CSL2311093630.txt index 93e2cfc60eb..37ea76a769f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093630.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093630.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)NC(CC1=CC(=C(C=C1F)F)F)CC(=O)N2CCN3C(=NN=C3C(F)(F)F)C2 CH$IUPAC: InChI=1S/C18H17F6N5O2/c1-9(30)25-11(4-10-5-13(20)14(21)7-12(10)19)6-16(31)28-2-3-29-15(8-28)26-27-17(29)18(22,23)24/h5,7,11H,2-4,6,8H2,1H3,(H,25,30) CH$LINK: CAS 1379666-94-0 CH$LINK: INCHIKEY YGFMQPHTQKCJPI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000186; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093631.txt b/BAFG/MSBNK-BAFG-CSL2311093631.txt index 04c0191a9db..7f368c11854 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093631.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093631.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)NC(CC1=CC(=C(C=C1F)F)F)CC(=O)N2CCN3C(=NN=C3C(F)(F)F)C2 CH$IUPAC: InChI=1S/C18H17F6N5O2/c1-9(30)25-11(4-10-5-13(20)14(21)7-12(10)19)6-16(31)28-2-3-29-15(8-28)26-27-17(29)18(22,23)24/h5,7,11H,2-4,6,8H2,1H3,(H,25,30) CH$LINK: CAS 1379666-94-0 CH$LINK: INCHIKEY YGFMQPHTQKCJPI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000186; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093632.txt b/BAFG/MSBNK-BAFG-CSL2311093632.txt index 6e73e24902d..28811d99eee 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093632.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093632.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)NC(CC1=CC(=C(C=C1F)F)F)CC(=O)N2CCN3C(=NN=C3C(F)(F)F)C2 CH$IUPAC: InChI=1S/C18H17F6N5O2/c1-9(30)25-11(4-10-5-13(20)14(21)7-12(10)19)6-16(31)28-2-3-29-15(8-28)26-27-17(29)18(22,23)24/h5,7,11H,2-4,6,8H2,1H3,(H,25,30) CH$LINK: CAS 1379666-94-0 CH$LINK: INCHIKEY YGFMQPHTQKCJPI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000186; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093633.txt b/BAFG/MSBNK-BAFG-CSL2311093633.txt index c7adfd0f98e..24b625b553b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093633.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093633.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)NC(CC1=CC(=C(C=C1F)F)F)CC(=O)N2CCN3C(=NN=C3C(F)(F)F)C2 CH$IUPAC: InChI=1S/C18H17F6N5O2/c1-9(30)25-11(4-10-5-13(20)14(21)7-12(10)19)6-16(31)28-2-3-29-15(8-28)26-27-17(29)18(22,23)24/h5,7,11H,2-4,6,8H2,1H3,(H,25,30) CH$LINK: CAS 1379666-94-0 CH$LINK: INCHIKEY YGFMQPHTQKCJPI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000186; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093634.txt b/BAFG/MSBNK-BAFG-CSL2311093634.txt index 6a6997e58d8..5858b2445b6 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093634.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093634.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)NC(CC1=CC(=C(C=C1F)F)F)CC(=O)N2CCN3C(=NN=C3C(F)(F)F)C2 CH$IUPAC: InChI=1S/C18H17F6N5O2/c1-9(30)25-11(4-10-5-13(20)14(21)7-12(10)19)6-16(31)28-2-3-29-15(8-28)26-27-17(29)18(22,23)24/h5,7,11H,2-4,6,8H2,1H3,(H,25,30) CH$LINK: CAS 1379666-94-0 CH$LINK: INCHIKEY YGFMQPHTQKCJPI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000186; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093635.txt b/BAFG/MSBNK-BAFG-CSL2311093635.txt index 1cc66a41685..4719c7f01ba 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093635.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093635.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)NC(CC1=CC(=C(C=C1F)F)F)CC(=O)N2CCN3C(=NN=C3C(F)(F)F)C2 CH$IUPAC: InChI=1S/C18H17F6N5O2/c1-9(30)25-11(4-10-5-13(20)14(21)7-12(10)19)6-16(31)28-2-3-29-15(8-28)26-27-17(29)18(22,23)24/h5,7,11H,2-4,6,8H2,1H3,(H,25,30) CH$LINK: CAS 1379666-94-0 CH$LINK: INCHIKEY YGFMQPHTQKCJPI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000186; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093636.txt b/BAFG/MSBNK-BAFG-CSL2311093636.txt index 21d849da80b..9448f9d1dbb 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093636.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093636.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)NC(CC1=CC(=C(C=C1F)F)F)CC(=O)N2CCN3C(=NN=C3C(F)(F)F)C2 CH$IUPAC: InChI=1S/C18H17F6N5O2/c1-9(30)25-11(4-10-5-13(20)14(21)7-12(10)19)6-16(31)28-2-3-29-15(8-28)26-27-17(29)18(22,23)24/h5,7,11H,2-4,6,8H2,1H3,(H,25,30) CH$LINK: CAS 1379666-94-0 CH$LINK: INCHIKEY YGFMQPHTQKCJPI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000186; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093637.txt b/BAFG/MSBNK-BAFG-CSL2311093637.txt index 46724de59ed..85633765586 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093637.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093637.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)NC(CC1=CC(=C(C=C1F)F)F)CC(=O)N2CCN3C(=NN=C3C(F)(F)F)C2 CH$IUPAC: InChI=1S/C18H17F6N5O2/c1-9(30)25-11(4-10-5-13(20)14(21)7-12(10)19)6-16(31)28-2-3-29-15(8-28)26-27-17(29)18(22,23)24/h5,7,11H,2-4,6,8H2,1H3,(H,25,30) CH$LINK: CAS 1379666-94-0 CH$LINK: INCHIKEY YGFMQPHTQKCJPI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000186; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093638.txt b/BAFG/MSBNK-BAFG-CSL2311093638.txt index ee19051040c..72dde3cf0cc 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093638.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093638.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)NC(CC1=CC(=C(C=C1F)F)F)CC(=O)N2CCN3C(=NN=C3C(F)(F)F)C2 CH$IUPAC: InChI=1S/C18H17F6N5O2/c1-9(30)25-11(4-10-5-13(20)14(21)7-12(10)19)6-16(31)28-2-3-29-15(8-28)26-27-17(29)18(22,23)24/h5,7,11H,2-4,6,8H2,1H3,(H,25,30) CH$LINK: CAS 1379666-94-0 CH$LINK: INCHIKEY YGFMQPHTQKCJPI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000186; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093639.txt b/BAFG/MSBNK-BAFG-CSL2311093639.txt index fa23c95de7d..5a0ee8d95c0 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093639.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093639.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)NC(CC1=CC(=C(C=C1F)F)F)CC(=O)N2CCN3C(=NN=C3C(F)(F)F)C2 CH$IUPAC: InChI=1S/C18H17F6N5O2/c1-9(30)25-11(4-10-5-13(20)14(21)7-12(10)19)6-16(31)28-2-3-29-15(8-28)26-27-17(29)18(22,23)24/h5,7,11H,2-4,6,8H2,1H3,(H,25,30) CH$LINK: CAS 1379666-94-0 CH$LINK: INCHIKEY YGFMQPHTQKCJPI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000186; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109364.txt b/BAFG/MSBNK-BAFG-CSL231109364.txt index 2295e55e47c..8b6ca396e18 100644 --- a/BAFG/MSBNK-BAFG-CSL231109364.txt +++ b/BAFG/MSBNK-BAFG-CSL231109364.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC[P+](CCCC)(CCCC)CC1OCCO1 CH$IUPAC: InChI=1S/C16H34O2P/c1-4-7-12-19(13-8-5-2,14-9-6-3)15-16-17-10-11-18-16/h16H,4-15H2,1-3H3/q+1 CH$LINK: CAS 115754-62-6 CH$LINK: INCHIKEY UZFMTNNVUZWLQV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001316; Organic compounds; Organoheterocyclic compounds; Dioxolanes; 1,3-dioxolanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093640.txt b/BAFG/MSBNK-BAFG-CSL2311093640.txt index 228e2758870..e55199534cc 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093640.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093640.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)NC(CC1=CC(=C(C=C1F)F)F)CC(=O)N2CCN3C(=NN=C3C(F)(F)F)C2 CH$IUPAC: InChI=1S/C18H17F6N5O2/c1-9(30)25-11(4-10-5-13(20)14(21)7-12(10)19)6-16(31)28-2-3-29-15(8-28)26-27-17(29)18(22,23)24/h5,7,11H,2-4,6,8H2,1H3,(H,25,30) CH$LINK: CAS 1379666-94-0 CH$LINK: INCHIKEY YGFMQPHTQKCJPI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000186; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093641.txt b/BAFG/MSBNK-BAFG-CSL2311093641.txt index 359720725a4..4e81d8104bd 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093641.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093641.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)NC(CC1=CC(=C(C=C1F)F)F)CC(=O)N2CCN3C(=NN=C3C(F)(F)F)C2 CH$IUPAC: InChI=1S/C18H17F6N5O2/c1-9(30)25-11(4-10-5-13(20)14(21)7-12(10)19)6-16(31)28-2-3-29-15(8-28)26-27-17(29)18(22,23)24/h5,7,11H,2-4,6,8H2,1H3,(H,25,30) CH$LINK: CAS 1379666-94-0 CH$LINK: INCHIKEY YGFMQPHTQKCJPI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000186; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093642.txt b/BAFG/MSBNK-BAFG-CSL2311093642.txt index 59d0c1e37b4..e83c9fe46ee 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093642.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093642.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)NC(CC1=CC(=C(C=C1F)F)F)CC(=O)N2CCN3C(=NN=C3C(F)(F)F)C2 CH$IUPAC: InChI=1S/C18H17F6N5O2/c1-9(30)25-11(4-10-5-13(20)14(21)7-12(10)19)6-16(31)28-2-3-29-15(8-28)26-27-17(29)18(22,23)24/h5,7,11H,2-4,6,8H2,1H3,(H,25,30) CH$LINK: CAS 1379666-94-0 CH$LINK: INCHIKEY YGFMQPHTQKCJPI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000186; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093643.txt b/BAFG/MSBNK-BAFG-CSL2311093643.txt index 9ddaff2a674..13e69cc05ba 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093643.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093643.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)NC(CC1=CC(=C(C=C1F)F)F)CC(=O)N2CCN3C(=NN=C3C(F)(F)F)C2 CH$IUPAC: InChI=1S/C18H17F6N5O2/c1-9(30)25-11(4-10-5-13(20)14(21)7-12(10)19)6-16(31)28-2-3-29-15(8-28)26-27-17(29)18(22,23)24/h5,7,11H,2-4,6,8H2,1H3,(H,25,30) CH$LINK: CAS 1379666-94-0 CH$LINK: INCHIKEY YGFMQPHTQKCJPI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000186; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093644.txt b/BAFG/MSBNK-BAFG-CSL2311093644.txt index c56899299d9..c060ccdbcda 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093644.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093644.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)NC(CC1=CC(=C(C=C1F)F)F)CC(=O)N2CCN3C(=NN=C3C(F)(F)F)C2 CH$IUPAC: InChI=1S/C18H17F6N5O2/c1-9(30)25-11(4-10-5-13(20)14(21)7-12(10)19)6-16(31)28-2-3-29-15(8-28)26-27-17(29)18(22,23)24/h5,7,11H,2-4,6,8H2,1H3,(H,25,30) CH$LINK: CAS 1379666-94-0 CH$LINK: INCHIKEY YGFMQPHTQKCJPI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000186; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093645.txt b/BAFG/MSBNK-BAFG-CSL2311093645.txt index 2957975a3f2..4b6e86b0133 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093645.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093645.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC1C[C@@H](N(C1)C)C(=O)NC(C2[C@@H]([C@H](C([C@H](O2)S(=O)C)O)O)O)C( CH$IUPAC: InChI=1S/C18H33ClN2O6S/c1-5-6-10-7-11(21(3)8-10)17(25)20-12(9(2)19)16-14(23)13(22)15(24)18(27-16)28(4)26/h9-16,18,22-24H,5-8H2,1-4H3,(H,20,25)/t9?,10?,11-,12?,13-,14-,15?,16?,18-,28?/m1/s1 CH$LINK: CAS 22431-46-5 CH$LINK: INCHIKEY XSLGFIQRVCXUEU-ZUYQSJOLSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093646.txt b/BAFG/MSBNK-BAFG-CSL2311093646.txt index cfa06c76718..9f22b209b00 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093646.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093646.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC1C[C@@H](N(C1)C)C(=O)NC(C2[C@@H]([C@H](C([C@H](O2)S(=O)C)O)O)O)C( CH$IUPAC: InChI=1S/C18H33ClN2O6S/c1-5-6-10-7-11(21(3)8-10)17(25)20-12(9(2)19)16-14(23)13(22)15(24)18(27-16)28(4)26/h9-16,18,22-24H,5-8H2,1-4H3,(H,20,25)/t9?,10?,11-,12?,13-,14-,15?,16?,18-,28?/m1/s1 CH$LINK: CAS 22431-46-5 CH$LINK: INCHIKEY XSLGFIQRVCXUEU-ZUYQSJOLSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093647.txt b/BAFG/MSBNK-BAFG-CSL2311093647.txt index 090d77c92e1..9455fe1f768 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093647.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093647.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC1C[C@@H](N(C1)C)C(=O)NC(C2[C@@H]([C@H](C([C@H](O2)S(=O)C)O)O)O)C( CH$IUPAC: InChI=1S/C18H33ClN2O6S/c1-5-6-10-7-11(21(3)8-10)17(25)20-12(9(2)19)16-14(23)13(22)15(24)18(27-16)28(4)26/h9-16,18,22-24H,5-8H2,1-4H3,(H,20,25)/t9?,10?,11-,12?,13-,14-,15?,16?,18-,28?/m1/s1 CH$LINK: CAS 22431-46-5 CH$LINK: INCHIKEY XSLGFIQRVCXUEU-ZUYQSJOLSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093648.txt b/BAFG/MSBNK-BAFG-CSL2311093648.txt index 44b449bb7fa..d8541dd9f44 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093648.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093648.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC1C[C@@H](N(C1)C)C(=O)NC(C2[C@@H]([C@H](C([C@H](O2)S(=O)C)O)O)O)C( CH$IUPAC: InChI=1S/C18H33ClN2O6S/c1-5-6-10-7-11(21(3)8-10)17(25)20-12(9(2)19)16-14(23)13(22)15(24)18(27-16)28(4)26/h9-16,18,22-24H,5-8H2,1-4H3,(H,20,25)/t9?,10?,11-,12?,13-,14-,15?,16?,18-,28?/m1/s1 CH$LINK: CAS 22431-46-5 CH$LINK: INCHIKEY XSLGFIQRVCXUEU-ZUYQSJOLSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093649.txt b/BAFG/MSBNK-BAFG-CSL2311093649.txt index b470efcd8ee..8635a6db1e7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093649.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093649.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC1C[C@@H](N(C1)C)C(=O)NC(C2[C@@H]([C@H](C([C@H](O2)S(=O)C)O)O)O)C( CH$IUPAC: InChI=1S/C18H33ClN2O6S/c1-5-6-10-7-11(21(3)8-10)17(25)20-12(9(2)19)16-14(23)13(22)15(24)18(27-16)28(4)26/h9-16,18,22-24H,5-8H2,1-4H3,(H,20,25)/t9?,10?,11-,12?,13-,14-,15?,16?,18-,28?/m1/s1 CH$LINK: CAS 22431-46-5 CH$LINK: INCHIKEY XSLGFIQRVCXUEU-ZUYQSJOLSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109365.txt b/BAFG/MSBNK-BAFG-CSL231109365.txt index 714b32677a3..8434c901146 100644 --- a/BAFG/MSBNK-BAFG-CSL231109365.txt +++ b/BAFG/MSBNK-BAFG-CSL231109365.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC[P+](CCCC)(CCCC)CC1OCCO1 CH$IUPAC: InChI=1S/C16H34O2P/c1-4-7-12-19(13-8-5-2,14-9-6-3)15-16-17-10-11-18-16/h16H,4-15H2,1-3H3/q+1 CH$LINK: CAS 115754-62-6 CH$LINK: INCHIKEY UZFMTNNVUZWLQV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001316; Organic compounds; Organoheterocyclic compounds; Dioxolanes; 1,3-dioxolanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093650.txt b/BAFG/MSBNK-BAFG-CSL2311093650.txt index 907f1898a7e..4a99b81d1b2 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093650.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093650.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC1C[C@@H](N(C1)C)C(=O)NC(C2[C@@H]([C@H](C([C@H](O2)S(=O)C)O)O)O)C( CH$IUPAC: InChI=1S/C18H33ClN2O6S/c1-5-6-10-7-11(21(3)8-10)17(25)20-12(9(2)19)16-14(23)13(22)15(24)18(27-16)28(4)26/h9-16,18,22-24H,5-8H2,1-4H3,(H,20,25)/t9?,10?,11-,12?,13-,14-,15?,16?,18-,28?/m1/s1 CH$LINK: CAS 22431-46-5 CH$LINK: INCHIKEY XSLGFIQRVCXUEU-ZUYQSJOLSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093651.txt b/BAFG/MSBNK-BAFG-CSL2311093651.txt index 6a784e7f3db..c21e4c88492 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093651.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093651.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC1C[C@@H](N(C1)C)C(=O)NC(C2[C@@H]([C@H](C([C@H](O2)S(=O)C)O)O)O)C( CH$IUPAC: InChI=1S/C18H33ClN2O6S/c1-5-6-10-7-11(21(3)8-10)17(25)20-12(9(2)19)16-14(23)13(22)15(24)18(27-16)28(4)26/h9-16,18,22-24H,5-8H2,1-4H3,(H,20,25)/t9?,10?,11-,12?,13-,14-,15?,16?,18-,28?/m1/s1 CH$LINK: CAS 22431-46-5 CH$LINK: INCHIKEY XSLGFIQRVCXUEU-ZUYQSJOLSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093652.txt b/BAFG/MSBNK-BAFG-CSL2311093652.txt index e0d1492e1d0..1c8047fc662 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093652.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093652.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC1C[C@@H](N(C1)C)C(=O)NC(C2[C@@H]([C@H](C([C@H](O2)S(=O)C)O)O)O)C( CH$IUPAC: InChI=1S/C18H33ClN2O6S/c1-5-6-10-7-11(21(3)8-10)17(25)20-12(9(2)19)16-14(23)13(22)15(24)18(27-16)28(4)26/h9-16,18,22-24H,5-8H2,1-4H3,(H,20,25)/t9?,10?,11-,12?,13-,14-,15?,16?,18-,28?/m1/s1 CH$LINK: CAS 22431-46-5 CH$LINK: INCHIKEY XSLGFIQRVCXUEU-ZUYQSJOLSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093653.txt b/BAFG/MSBNK-BAFG-CSL2311093653.txt index 7d2a2dd7248..77854a58514 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093653.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093653.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC1C[C@@H](N(C1)C)C(=O)NC(C2[C@@H]([C@H](C([C@H](O2)S(=O)C)O)O)O)C( CH$IUPAC: InChI=1S/C18H33ClN2O6S/c1-5-6-10-7-11(21(3)8-10)17(25)20-12(9(2)19)16-14(23)13(22)15(24)18(27-16)28(4)26/h9-16,18,22-24H,5-8H2,1-4H3,(H,20,25)/t9?,10?,11-,12?,13-,14-,15?,16?,18-,28?/m1/s1 CH$LINK: CAS 22431-46-5 CH$LINK: INCHIKEY XSLGFIQRVCXUEU-ZUYQSJOLSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093654.txt b/BAFG/MSBNK-BAFG-CSL2311093654.txt index 25e1532f86a..01ccfe67296 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093654.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093654.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC1C[C@@H](N(C1)C)C(=O)NC(C2[C@@H]([C@H](C([C@H](O2)S(=O)C)O)O)O)C( CH$IUPAC: InChI=1S/C18H33ClN2O6S/c1-5-6-10-7-11(21(3)8-10)17(25)20-12(9(2)19)16-14(23)13(22)15(24)18(27-16)28(4)26/h9-16,18,22-24H,5-8H2,1-4H3,(H,20,25)/t9?,10?,11-,12?,13-,14-,15?,16?,18-,28?/m1/s1 CH$LINK: CAS 22431-46-5 CH$LINK: INCHIKEY XSLGFIQRVCXUEU-ZUYQSJOLSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093655.txt b/BAFG/MSBNK-BAFG-CSL2311093655.txt index 0216d8a157d..18389475541 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093655.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093655.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC1C[C@@H](N(C1)C)C(=O)NC(C2[C@@H]([C@H](C([C@H](O2)S(=O)C)O)O)O)C( CH$IUPAC: InChI=1S/C18H33ClN2O6S/c1-5-6-10-7-11(21(3)8-10)17(25)20-12(9(2)19)16-14(23)13(22)15(24)18(27-16)28(4)26/h9-16,18,22-24H,5-8H2,1-4H3,(H,20,25)/t9?,10?,11-,12?,13-,14-,15?,16?,18-,28?/m1/s1 CH$LINK: CAS 22431-46-5 CH$LINK: INCHIKEY XSLGFIQRVCXUEU-ZUYQSJOLSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093656.txt b/BAFG/MSBNK-BAFG-CSL2311093656.txt index 3a7991c3df1..2a8de1c278e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093656.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093656.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC1C[C@@H](N(C1)C)C(=O)NC(C2[C@@H]([C@H](C([C@H](O2)S(=O)C)O)O)O)C( CH$IUPAC: InChI=1S/C18H33ClN2O6S/c1-5-6-10-7-11(21(3)8-10)17(25)20-12(9(2)19)16-14(23)13(22)15(24)18(27-16)28(4)26/h9-16,18,22-24H,5-8H2,1-4H3,(H,20,25)/t9?,10?,11-,12?,13-,14-,15?,16?,18-,28?/m1/s1 CH$LINK: CAS 22431-46-5 CH$LINK: INCHIKEY XSLGFIQRVCXUEU-ZUYQSJOLSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093657.txt b/BAFG/MSBNK-BAFG-CSL2311093657.txt index 62bf5620441..b01a696c197 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093657.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093657.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC1C[C@@H](N(C1)C)C(=O)NC(C2[C@@H]([C@H](C([C@H](O2)S(=O)C)O)O)O)C( CH$IUPAC: InChI=1S/C18H33ClN2O6S/c1-5-6-10-7-11(21(3)8-10)17(25)20-12(9(2)19)16-14(23)13(22)15(24)18(27-16)28(4)26/h9-16,18,22-24H,5-8H2,1-4H3,(H,20,25)/t9?,10?,11-,12?,13-,14-,15?,16?,18-,28?/m1/s1 CH$LINK: CAS 22431-46-5 CH$LINK: INCHIKEY XSLGFIQRVCXUEU-ZUYQSJOLSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093658.txt b/BAFG/MSBNK-BAFG-CSL2311093658.txt index 667bb79b8c3..aee0ff0a43a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093658.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093658.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC1C[C@@H](N(C1)C)C(=O)NC(C2[C@@H]([C@H](C([C@H](O2)S(=O)C)O)O)O)C( CH$IUPAC: InChI=1S/C18H33ClN2O6S/c1-5-6-10-7-11(21(3)8-10)17(25)20-12(9(2)19)16-14(23)13(22)15(24)18(27-16)28(4)26/h9-16,18,22-24H,5-8H2,1-4H3,(H,20,25)/t9?,10?,11-,12?,13-,14-,15?,16?,18-,28?/m1/s1 CH$LINK: CAS 22431-46-5 CH$LINK: INCHIKEY XSLGFIQRVCXUEU-ZUYQSJOLSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093659.txt b/BAFG/MSBNK-BAFG-CSL2311093659.txt index 24718480b7f..5439b2719a9 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093659.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093659.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC1C[C@@H](N(C1)C)C(=O)NC(C2[C@@H]([C@H](C([C@H](O2)S(=O)C)O)O)O)C( CH$IUPAC: InChI=1S/C18H33ClN2O6S/c1-5-6-10-7-11(21(3)8-10)17(25)20-12(9(2)19)16-14(23)13(22)15(24)18(27-16)28(4)26/h9-16,18,22-24H,5-8H2,1-4H3,(H,20,25)/t9?,10?,11-,12?,13-,14-,15?,16?,18-,28?/m1/s1 CH$LINK: CAS 22431-46-5 CH$LINK: INCHIKEY XSLGFIQRVCXUEU-ZUYQSJOLSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109366.txt b/BAFG/MSBNK-BAFG-CSL231109366.txt index 02216ab8542..79c21180bf7 100644 --- a/BAFG/MSBNK-BAFG-CSL231109366.txt +++ b/BAFG/MSBNK-BAFG-CSL231109366.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC[P+](CCCC)(CCCC)CC1OCCO1 CH$IUPAC: InChI=1S/C16H34O2P/c1-4-7-12-19(13-8-5-2,14-9-6-3)15-16-17-10-11-18-16/h16H,4-15H2,1-3H3/q+1 CH$LINK: CAS 115754-62-6 CH$LINK: INCHIKEY UZFMTNNVUZWLQV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001316; Organic compounds; Organoheterocyclic compounds; Dioxolanes; 1,3-dioxolanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093660.txt b/BAFG/MSBNK-BAFG-CSL2311093660.txt index faa8d471caf..883d436467b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093660.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093660.txt @@ -15,6 +15,7 @@ CH$SMILES: c1ccc2c(c1)nc(s2)N3CCOCC3 CH$IUPAC: InChI=1S/C11H12N2OS/c1-2-4-10-9(3-1)12-11(15-10)13-5-7-14-8-6-13/h1-4H,5-8H2 CH$LINK: CAS 4225-26-7 CH$LINK: INCHIKEY VVUVJGRVEYHIHC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093661.txt b/BAFG/MSBNK-BAFG-CSL2311093661.txt index e57945a76b8..32250fe659a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093661.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093661.txt @@ -15,6 +15,7 @@ CH$SMILES: c1ccc2c(c1)nc(s2)N3CCOCC3 CH$IUPAC: InChI=1S/C11H12N2OS/c1-2-4-10-9(3-1)12-11(15-10)13-5-7-14-8-6-13/h1-4H,5-8H2 CH$LINK: CAS 4225-26-7 CH$LINK: INCHIKEY VVUVJGRVEYHIHC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093662.txt b/BAFG/MSBNK-BAFG-CSL2311093662.txt index ab645f259be..cb79ad75b18 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093662.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093662.txt @@ -15,6 +15,7 @@ CH$SMILES: c1ccc2c(c1)nc(s2)N3CCOCC3 CH$IUPAC: InChI=1S/C11H12N2OS/c1-2-4-10-9(3-1)12-11(15-10)13-5-7-14-8-6-13/h1-4H,5-8H2 CH$LINK: CAS 4225-26-7 CH$LINK: INCHIKEY VVUVJGRVEYHIHC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093663.txt b/BAFG/MSBNK-BAFG-CSL2311093663.txt index 1b0f66ed7a5..d478f855fa7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093663.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093663.txt @@ -15,6 +15,7 @@ CH$SMILES: c1ccc2c(c1)nc(s2)N3CCOCC3 CH$IUPAC: InChI=1S/C11H12N2OS/c1-2-4-10-9(3-1)12-11(15-10)13-5-7-14-8-6-13/h1-4H,5-8H2 CH$LINK: CAS 4225-26-7 CH$LINK: INCHIKEY VVUVJGRVEYHIHC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093664.txt b/BAFG/MSBNK-BAFG-CSL2311093664.txt index f0132d3a25e..75c878fa3b9 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093664.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093664.txt @@ -15,6 +15,7 @@ CH$SMILES: c1ccc2c(c1)nc(s2)N3CCOCC3 CH$IUPAC: InChI=1S/C11H12N2OS/c1-2-4-10-9(3-1)12-11(15-10)13-5-7-14-8-6-13/h1-4H,5-8H2 CH$LINK: CAS 4225-26-7 CH$LINK: INCHIKEY VVUVJGRVEYHIHC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093665.txt b/BAFG/MSBNK-BAFG-CSL2311093665.txt index cc61fbe489a..d3aeba5b5e7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093665.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093665.txt @@ -15,6 +15,7 @@ CH$SMILES: c1ccc2c(c1)nc(s2)N3CCOCC3 CH$IUPAC: InChI=1S/C11H12N2OS/c1-2-4-10-9(3-1)12-11(15-10)13-5-7-14-8-6-13/h1-4H,5-8H2 CH$LINK: CAS 4225-26-7 CH$LINK: INCHIKEY VVUVJGRVEYHIHC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093666.txt b/BAFG/MSBNK-BAFG-CSL2311093666.txt index 19405ab7319..26303df556f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093666.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093666.txt @@ -15,6 +15,7 @@ CH$SMILES: c1ccc2c(c1)nc(s2)N3CCOCC3 CH$IUPAC: InChI=1S/C11H12N2OS/c1-2-4-10-9(3-1)12-11(15-10)13-5-7-14-8-6-13/h1-4H,5-8H2 CH$LINK: CAS 4225-26-7 CH$LINK: INCHIKEY VVUVJGRVEYHIHC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093667.txt b/BAFG/MSBNK-BAFG-CSL2311093667.txt index eb8ec85c1be..180e7ab4562 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093667.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093667.txt @@ -15,6 +15,7 @@ CH$SMILES: c1ccc2c(c1)nc(s2)N3CCOCC3 CH$IUPAC: InChI=1S/C11H12N2OS/c1-2-4-10-9(3-1)12-11(15-10)13-5-7-14-8-6-13/h1-4H,5-8H2 CH$LINK: CAS 4225-26-7 CH$LINK: INCHIKEY VVUVJGRVEYHIHC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093668.txt b/BAFG/MSBNK-BAFG-CSL2311093668.txt index ea3ac3706da..35a93f6fd58 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093668.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093668.txt @@ -15,6 +15,7 @@ CH$SMILES: c1ccc2c(c1)nc(s2)N3CCOCC3 CH$IUPAC: InChI=1S/C11H12N2OS/c1-2-4-10-9(3-1)12-11(15-10)13-5-7-14-8-6-13/h1-4H,5-8H2 CH$LINK: CAS 4225-26-7 CH$LINK: INCHIKEY VVUVJGRVEYHIHC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093669.txt b/BAFG/MSBNK-BAFG-CSL2311093669.txt index f780ea6de18..98ee285fbd1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093669.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093669.txt @@ -15,6 +15,7 @@ CH$SMILES: c1ccc2c(c1)nc(s2)N3CCOCC3 CH$IUPAC: InChI=1S/C11H12N2OS/c1-2-4-10-9(3-1)12-11(15-10)13-5-7-14-8-6-13/h1-4H,5-8H2 CH$LINK: CAS 4225-26-7 CH$LINK: INCHIKEY VVUVJGRVEYHIHC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109367.txt b/BAFG/MSBNK-BAFG-CSL231109367.txt index 94b02757aec..f4a04a9f8f5 100644 --- a/BAFG/MSBNK-BAFG-CSL231109367.txt +++ b/BAFG/MSBNK-BAFG-CSL231109367.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC[P+](CCCC)(CCCC)CC1OCCO1 CH$IUPAC: InChI=1S/C16H34O2P/c1-4-7-12-19(13-8-5-2,14-9-6-3)15-16-17-10-11-18-16/h16H,4-15H2,1-3H3/q+1 CH$LINK: CAS 115754-62-6 CH$LINK: INCHIKEY UZFMTNNVUZWLQV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001316; Organic compounds; Organoheterocyclic compounds; Dioxolanes; 1,3-dioxolanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093670.txt b/BAFG/MSBNK-BAFG-CSL2311093670.txt index d1eae99c6fc..9bdb0350c2b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093670.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093670.txt @@ -15,6 +15,7 @@ CH$SMILES: c1ccc2c(c1)nc(s2)N3CCOCC3 CH$IUPAC: InChI=1S/C11H12N2OS/c1-2-4-10-9(3-1)12-11(15-10)13-5-7-14-8-6-13/h1-4H,5-8H2 CH$LINK: CAS 4225-26-7 CH$LINK: INCHIKEY VVUVJGRVEYHIHC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093671.txt b/BAFG/MSBNK-BAFG-CSL2311093671.txt index 16578974cc4..5f56d02c6fb 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093671.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093671.txt @@ -15,6 +15,7 @@ CH$SMILES: c1ccc2c(c1)nc(s2)N3CCOCC3 CH$IUPAC: InChI=1S/C11H12N2OS/c1-2-4-10-9(3-1)12-11(15-10)13-5-7-14-8-6-13/h1-4H,5-8H2 CH$LINK: CAS 4225-26-7 CH$LINK: INCHIKEY VVUVJGRVEYHIHC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093672.txt b/BAFG/MSBNK-BAFG-CSL2311093672.txt index 8ae8f9e19f5..f68c734b13a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093672.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093672.txt @@ -15,6 +15,7 @@ CH$SMILES: c1ccc2c(c1)nc(s2)N3CCOCC3 CH$IUPAC: InChI=1S/C11H12N2OS/c1-2-4-10-9(3-1)12-11(15-10)13-5-7-14-8-6-13/h1-4H,5-8H2 CH$LINK: CAS 4225-26-7 CH$LINK: INCHIKEY VVUVJGRVEYHIHC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093673.txt b/BAFG/MSBNK-BAFG-CSL2311093673.txt index ca45bb327de..7019f815aed 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093673.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093673.txt @@ -15,6 +15,7 @@ CH$SMILES: c1ccc2c(c1)nc(s2)N3CCOCC3 CH$IUPAC: InChI=1S/C11H12N2OS/c1-2-4-10-9(3-1)12-11(15-10)13-5-7-14-8-6-13/h1-4H,5-8H2 CH$LINK: CAS 4225-26-7 CH$LINK: INCHIKEY VVUVJGRVEYHIHC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093674.txt b/BAFG/MSBNK-BAFG-CSL2311093674.txt index b85102a058e..02489c94f23 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093674.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093674.txt @@ -15,6 +15,7 @@ CH$SMILES: c1ccc2c(c1)nc(s2)N3CCOCC3 CH$IUPAC: InChI=1S/C11H12N2OS/c1-2-4-10-9(3-1)12-11(15-10)13-5-7-14-8-6-13/h1-4H,5-8H2 CH$LINK: CAS 4225-26-7 CH$LINK: INCHIKEY VVUVJGRVEYHIHC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093675.txt b/BAFG/MSBNK-BAFG-CSL2311093675.txt index 47168ea441e..6390c33debb 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093675.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093675.txt @@ -15,6 +15,7 @@ CH$SMILES: c1ccc2c(c1)nc(s2)N3CCOCC3 CH$IUPAC: InChI=1S/C11H12N2OS/c1-2-4-10-9(3-1)12-11(15-10)13-5-7-14-8-6-13/h1-4H,5-8H2 CH$LINK: CAS 4225-26-7 CH$LINK: INCHIKEY VVUVJGRVEYHIHC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093676.txt b/BAFG/MSBNK-BAFG-CSL2311093676.txt index 347d3878825..cad5ae636f7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093676.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093676.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C(O)C(C=C1)=CC=C1C2=CC=CC=C2C3=NN=NN3 CH$IUPAC: InChI=1S/C14H10N4O2/c19-14(20)10-7-5-9(6-8-10)11-3-1-2-4-12(11)13-15-17-18-16-13/h1-8H,(H,19,20)(H,15,16,17,18) CH$LINK: CAS 164265-78-5 CH$LINK: INCHIKEY USAWIVMZUYOXCF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093677.txt b/BAFG/MSBNK-BAFG-CSL2311093677.txt index 921769cca12..66d22d5cb58 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093677.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093677.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C(O)C(C=C1)=CC=C1C2=CC=CC=C2C3=NN=NN3 CH$IUPAC: InChI=1S/C14H10N4O2/c19-14(20)10-7-5-9(6-8-10)11-3-1-2-4-12(11)13-15-17-18-16-13/h1-8H,(H,19,20)(H,15,16,17,18) CH$LINK: CAS 164265-78-5 CH$LINK: INCHIKEY USAWIVMZUYOXCF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093678.txt b/BAFG/MSBNK-BAFG-CSL2311093678.txt index e334ac2d812..923f0652767 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093678.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093678.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C(O)C(C=C1)=CC=C1C2=CC=CC=C2C3=NN=NN3 CH$IUPAC: InChI=1S/C14H10N4O2/c19-14(20)10-7-5-9(6-8-10)11-3-1-2-4-12(11)13-15-17-18-16-13/h1-8H,(H,19,20)(H,15,16,17,18) CH$LINK: CAS 164265-78-5 CH$LINK: INCHIKEY USAWIVMZUYOXCF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093679.txt b/BAFG/MSBNK-BAFG-CSL2311093679.txt index 8da41c27467..4d9d9e50874 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093679.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093679.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C(O)C(C=C1)=CC=C1C2=CC=CC=C2C3=NN=NN3 CH$IUPAC: InChI=1S/C14H10N4O2/c19-14(20)10-7-5-9(6-8-10)11-3-1-2-4-12(11)13-15-17-18-16-13/h1-8H,(H,19,20)(H,15,16,17,18) CH$LINK: CAS 164265-78-5 CH$LINK: INCHIKEY USAWIVMZUYOXCF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109368.txt b/BAFG/MSBNK-BAFG-CSL231109368.txt index 6c080decfdf..a44fc4a24e1 100644 --- a/BAFG/MSBNK-BAFG-CSL231109368.txt +++ b/BAFG/MSBNK-BAFG-CSL231109368.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC[P+](CCCC)(CCCC)CC1OCCO1 CH$IUPAC: InChI=1S/C16H34O2P/c1-4-7-12-19(13-8-5-2,14-9-6-3)15-16-17-10-11-18-16/h16H,4-15H2,1-3H3/q+1 CH$LINK: CAS 115754-62-6 CH$LINK: INCHIKEY UZFMTNNVUZWLQV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001316; Organic compounds; Organoheterocyclic compounds; Dioxolanes; 1,3-dioxolanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093680.txt b/BAFG/MSBNK-BAFG-CSL2311093680.txt index dc9f0277b83..b5079bdb8cf 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093680.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093680.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C(O)C(C=C1)=CC=C1C2=CC=CC=C2C3=NN=NN3 CH$IUPAC: InChI=1S/C14H10N4O2/c19-14(20)10-7-5-9(6-8-10)11-3-1-2-4-12(11)13-15-17-18-16-13/h1-8H,(H,19,20)(H,15,16,17,18) CH$LINK: CAS 164265-78-5 CH$LINK: INCHIKEY USAWIVMZUYOXCF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093681.txt b/BAFG/MSBNK-BAFG-CSL2311093681.txt index 76bb7e20ec1..5396c63bac2 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093681.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093681.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C(O)C(C=C1)=CC=C1C2=CC=CC=C2C3=NN=NN3 CH$IUPAC: InChI=1S/C14H10N4O2/c19-14(20)10-7-5-9(6-8-10)11-3-1-2-4-12(11)13-15-17-18-16-13/h1-8H,(H,19,20)(H,15,16,17,18) CH$LINK: CAS 164265-78-5 CH$LINK: INCHIKEY USAWIVMZUYOXCF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093682.txt b/BAFG/MSBNK-BAFG-CSL2311093682.txt index ac588bf5626..62ab6629114 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093682.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093682.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C(O)C(C=C1)=CC=C1C2=CC=CC=C2C3=NN=NN3 CH$IUPAC: InChI=1S/C14H10N4O2/c19-14(20)10-7-5-9(6-8-10)11-3-1-2-4-12(11)13-15-17-18-16-13/h1-8H,(H,19,20)(H,15,16,17,18) CH$LINK: CAS 164265-78-5 CH$LINK: INCHIKEY USAWIVMZUYOXCF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093683.txt b/BAFG/MSBNK-BAFG-CSL2311093683.txt index 0b0ba056ad9..75394377da8 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093683.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093683.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C(O)C(C=C1)=CC=C1C2=CC=CC=C2C3=NN=NN3 CH$IUPAC: InChI=1S/C14H10N4O2/c19-14(20)10-7-5-9(6-8-10)11-3-1-2-4-12(11)13-15-17-18-16-13/h1-8H,(H,19,20)(H,15,16,17,18) CH$LINK: CAS 164265-78-5 CH$LINK: INCHIKEY USAWIVMZUYOXCF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093684.txt b/BAFG/MSBNK-BAFG-CSL2311093684.txt index 7c5de04f947..637f1e90691 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093684.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093684.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C(O)C(C=C1)=CC=C1C2=CC=CC=C2C3=NN=NN3 CH$IUPAC: InChI=1S/C14H10N4O2/c19-14(20)10-7-5-9(6-8-10)11-3-1-2-4-12(11)13-15-17-18-16-13/h1-8H,(H,19,20)(H,15,16,17,18) CH$LINK: CAS 164265-78-5 CH$LINK: INCHIKEY USAWIVMZUYOXCF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093685.txt b/BAFG/MSBNK-BAFG-CSL2311093685.txt index 437bf50bc09..b372b48d057 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093685.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093685.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C(O)C(C=C1)=CC=C1C2=CC=CC=C2C3=NN=NN3 CH$IUPAC: InChI=1S/C14H10N4O2/c19-14(20)10-7-5-9(6-8-10)11-3-1-2-4-12(11)13-15-17-18-16-13/h1-8H,(H,19,20)(H,15,16,17,18) CH$LINK: CAS 164265-78-5 CH$LINK: INCHIKEY USAWIVMZUYOXCF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093686.txt b/BAFG/MSBNK-BAFG-CSL2311093686.txt index 4849446b7eb..a7c198eba22 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093686.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093686.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C(O)C(C=C1)=CC=C1C2=CC=CC=C2C3=NN=NN3 CH$IUPAC: InChI=1S/C14H10N4O2/c19-14(20)10-7-5-9(6-8-10)11-3-1-2-4-12(11)13-15-17-18-16-13/h1-8H,(H,19,20)(H,15,16,17,18) CH$LINK: CAS 164265-78-5 CH$LINK: INCHIKEY USAWIVMZUYOXCF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093687.txt b/BAFG/MSBNK-BAFG-CSL2311093687.txt index 122943d00b6..a9207e28f47 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093687.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093687.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C(O)C(C=C1)=CC=C1C2=CC=CC=C2C3=NN=NN3 CH$IUPAC: InChI=1S/C14H10N4O2/c19-14(20)10-7-5-9(6-8-10)11-3-1-2-4-12(11)13-15-17-18-16-13/h1-8H,(H,19,20)(H,15,16,17,18) CH$LINK: CAS 164265-78-5 CH$LINK: INCHIKEY USAWIVMZUYOXCF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093688.txt b/BAFG/MSBNK-BAFG-CSL2311093688.txt index 93cebc40d40..56491a9eddf 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093688.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093688.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C(O)C(C=C1)=CC=C1C2=CC=CC=C2C3=NN=NN3 CH$IUPAC: InChI=1S/C14H10N4O2/c19-14(20)10-7-5-9(6-8-10)11-3-1-2-4-12(11)13-15-17-18-16-13/h1-8H,(H,19,20)(H,15,16,17,18) CH$LINK: CAS 164265-78-5 CH$LINK: INCHIKEY USAWIVMZUYOXCF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093689.txt b/BAFG/MSBNK-BAFG-CSL2311093689.txt index cf34ffdb2cb..3936c133b75 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093689.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093689.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C(O)C(C=C1)=CC=C1C2=CC=CC=C2C3=NN=NN3 CH$IUPAC: InChI=1S/C14H10N4O2/c19-14(20)10-7-5-9(6-8-10)11-3-1-2-4-12(11)13-15-17-18-16-13/h1-8H,(H,19,20)(H,15,16,17,18) CH$LINK: CAS 164265-78-5 CH$LINK: INCHIKEY USAWIVMZUYOXCF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109369.txt b/BAFG/MSBNK-BAFG-CSL231109369.txt index c3f2e0f93ef..2121b34e23a 100644 --- a/BAFG/MSBNK-BAFG-CSL231109369.txt +++ b/BAFG/MSBNK-BAFG-CSL231109369.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC[P+](CCCC)(CCCC)CC1OCCO1 CH$IUPAC: InChI=1S/C16H34O2P/c1-4-7-12-19(13-8-5-2,14-9-6-3)15-16-17-10-11-18-16/h16H,4-15H2,1-3H3/q+1 CH$LINK: CAS 115754-62-6 CH$LINK: INCHIKEY UZFMTNNVUZWLQV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001316; Organic compounds; Organoheterocyclic compounds; Dioxolanes; 1,3-dioxolanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093690.txt b/BAFG/MSBNK-BAFG-CSL2311093690.txt index a9b9abbad01..646e1576e3f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093690.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093690.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C(O)C(C=C1)=CC=C1C2=CC=CC=C2C3=NN=NN3 CH$IUPAC: InChI=1S/C14H10N4O2/c19-14(20)10-7-5-9(6-8-10)11-3-1-2-4-12(11)13-15-17-18-16-13/h1-8H,(H,19,20)(H,15,16,17,18) CH$LINK: CAS 164265-78-5 CH$LINK: INCHIKEY USAWIVMZUYOXCF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093691.txt b/BAFG/MSBNK-BAFG-CSL2311093691.txt index 3e0169e47ba..bab205c53a1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093691.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093691.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C(O)C(C=C1)=CC=C1C2=CC=CC=C2C3=NN=NN3 CH$IUPAC: InChI=1S/C14H10N4O2/c19-14(20)10-7-5-9(6-8-10)11-3-1-2-4-12(11)13-15-17-18-16-13/h1-8H,(H,19,20)(H,15,16,17,18) CH$LINK: CAS 164265-78-5 CH$LINK: INCHIKEY USAWIVMZUYOXCF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093692.txt b/BAFG/MSBNK-BAFG-CSL2311093692.txt index 87affff05fe..46acf52bddf 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093692.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093692.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)=CC1C(C(=O)OC2CC(=O)C(=C2C)CC=C)C1(C)C CH$IUPAC: InChI=1S/C19H26O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h7,9,14,16-17H,1,8,10H2,2-6H3 CH$LINK: CAS 584-79-2 CH$LINK: INCHIKEY ZCVAOQKBXKSDMS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000324; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093693.txt b/BAFG/MSBNK-BAFG-CSL2311093693.txt index 632af300d3c..383fc2b4d06 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093693.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093693.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)=CC1C(C(=O)OC2CC(=O)C(=C2C)CC=C)C1(C)C CH$IUPAC: InChI=1S/C19H26O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h7,9,14,16-17H,1,8,10H2,2-6H3 CH$LINK: CAS 584-79-2 CH$LINK: INCHIKEY ZCVAOQKBXKSDMS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000324; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093694.txt b/BAFG/MSBNK-BAFG-CSL2311093694.txt index 556e9fe5d07..703813a876e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093694.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093694.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)=CC1C(C(=O)OC2CC(=O)C(=C2C)CC=C)C1(C)C CH$IUPAC: InChI=1S/C19H26O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h7,9,14,16-17H,1,8,10H2,2-6H3 CH$LINK: CAS 584-79-2 CH$LINK: INCHIKEY ZCVAOQKBXKSDMS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000324; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093695.txt b/BAFG/MSBNK-BAFG-CSL2311093695.txt index 0a1516c85f8..4cf0e13cba1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093695.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093695.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)=CC1C(C(=O)OC2CC(=O)C(=C2C)CC=C)C1(C)C CH$IUPAC: InChI=1S/C19H26O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h7,9,14,16-17H,1,8,10H2,2-6H3 CH$LINK: CAS 584-79-2 CH$LINK: INCHIKEY ZCVAOQKBXKSDMS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000324; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093696.txt b/BAFG/MSBNK-BAFG-CSL2311093696.txt index c0e57f4a65c..d52acbc0c2e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093696.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093696.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)=CC1C(C(=O)OC2CC(=O)C(=C2C)CC=C)C1(C)C CH$IUPAC: InChI=1S/C19H26O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h7,9,14,16-17H,1,8,10H2,2-6H3 CH$LINK: CAS 584-79-2 CH$LINK: INCHIKEY ZCVAOQKBXKSDMS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000324; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093697.txt b/BAFG/MSBNK-BAFG-CSL2311093697.txt index 5fb22397279..963d7be951d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093697.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093697.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)=CC1C(C(=O)OC2CC(=O)C(=C2C)CC=C)C1(C)C CH$IUPAC: InChI=1S/C19H26O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h7,9,14,16-17H,1,8,10H2,2-6H3 CH$LINK: CAS 584-79-2 CH$LINK: INCHIKEY ZCVAOQKBXKSDMS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000324; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093698.txt b/BAFG/MSBNK-BAFG-CSL2311093698.txt index 83b0c490ced..4fc3139ad25 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093698.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093698.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)=CC1C(C(=O)OC2CC(=O)C(=C2C)CC=C)C1(C)C CH$IUPAC: InChI=1S/C19H26O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h7,9,14,16-17H,1,8,10H2,2-6H3 CH$LINK: CAS 584-79-2 CH$LINK: INCHIKEY ZCVAOQKBXKSDMS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000324; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093699.txt b/BAFG/MSBNK-BAFG-CSL2311093699.txt index 4bb78fdb4d0..4979a656d4a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093699.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093699.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)=CC1C(C(=O)OC2CC(=O)C(=C2C)CC=C)C1(C)C CH$IUPAC: InChI=1S/C19H26O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h7,9,14,16-17H,1,8,10H2,2-6H3 CH$LINK: CAS 584-79-2 CH$LINK: INCHIKEY ZCVAOQKBXKSDMS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000324; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23110937.txt b/BAFG/MSBNK-BAFG-CSL23110937.txt index 3099de9bd9d..6c103baa7eb 100644 --- a/BAFG/MSBNK-BAFG-CSL23110937.txt +++ b/BAFG/MSBNK-BAFG-CSL23110937.txt @@ -15,6 +15,7 @@ CH$SMILES: C[N+](C)(C)Cc1ccc(cc1)C=C CH$IUPAC: InChI=1S/C12H18N/c1-5-11-6-8-12(9-7-11)10-13(2,3)4/h5-9H,1,10H2,2-4H3/q+1 CH$LINK: CAS 46231-82-7 CH$LINK: INCHIKEY WIKAJTNLVCYEQJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109370.txt b/BAFG/MSBNK-BAFG-CSL231109370.txt index 16142711ec6..534d52b4f7b 100644 --- a/BAFG/MSBNK-BAFG-CSL231109370.txt +++ b/BAFG/MSBNK-BAFG-CSL231109370.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC[P+](CCCC)(CCCC)CC1OCCO1 CH$IUPAC: InChI=1S/C16H34O2P/c1-4-7-12-19(13-8-5-2,14-9-6-3)15-16-17-10-11-18-16/h16H,4-15H2,1-3H3/q+1 CH$LINK: CAS 115754-62-6 CH$LINK: INCHIKEY UZFMTNNVUZWLQV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001316; Organic compounds; Organoheterocyclic compounds; Dioxolanes; 1,3-dioxolanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093700.txt b/BAFG/MSBNK-BAFG-CSL2311093700.txt index 4c0e01efa61..516cc957fc5 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093700.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093700.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)=CC1C(C(=O)OC2CC(=O)C(=C2C)CC=C)C1(C)C CH$IUPAC: InChI=1S/C19H26O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h7,9,14,16-17H,1,8,10H2,2-6H3 CH$LINK: CAS 584-79-2 CH$LINK: INCHIKEY ZCVAOQKBXKSDMS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000324; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093701.txt b/BAFG/MSBNK-BAFG-CSL2311093701.txt index d590f49d752..1c69f2aa5f8 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093701.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093701.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)=CC1C(C(=O)OC2CC(=O)C(=C2C)CC=C)C1(C)C CH$IUPAC: InChI=1S/C19H26O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h7,9,14,16-17H,1,8,10H2,2-6H3 CH$LINK: CAS 584-79-2 CH$LINK: INCHIKEY ZCVAOQKBXKSDMS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000324; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093702.txt b/BAFG/MSBNK-BAFG-CSL2311093702.txt index 3118a91e9b4..46d0db16fd6 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093702.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093702.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)=CC1C(C(=O)OC2CC(=O)C(=C2C)CC=C)C1(C)C CH$IUPAC: InChI=1S/C19H26O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h7,9,14,16-17H,1,8,10H2,2-6H3 CH$LINK: CAS 584-79-2 CH$LINK: INCHIKEY ZCVAOQKBXKSDMS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000324; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093703.txt b/BAFG/MSBNK-BAFG-CSL2311093703.txt index 7b7c292faeb..720407852bd 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093703.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093703.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)=CC1C(C(=O)OC2CC(=O)C(=C2C)CC=C)C1(C)C CH$IUPAC: InChI=1S/C19H26O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h7,9,14,16-17H,1,8,10H2,2-6H3 CH$LINK: CAS 584-79-2 CH$LINK: INCHIKEY ZCVAOQKBXKSDMS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000324; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093704.txt b/BAFG/MSBNK-BAFG-CSL2311093704.txt index 9cf7b86f0ff..b3141e79bf0 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093704.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093704.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)=CC1C(C(=O)OC2CC(=O)C(=C2C)CC=C)C1(C)C CH$IUPAC: InChI=1S/C19H26O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h7,9,14,16-17H,1,8,10H2,2-6H3 CH$LINK: CAS 584-79-2 CH$LINK: INCHIKEY ZCVAOQKBXKSDMS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000324; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093705.txt b/BAFG/MSBNK-BAFG-CSL2311093705.txt index b79dcf7f5e7..e5d7dd0207c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093705.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093705.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)=CC1C(C(=O)OC2CC(=O)C(=C2C)CC=C)C1(C)C CH$IUPAC: InChI=1S/C19H26O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h7,9,14,16-17H,1,8,10H2,2-6H3 CH$LINK: CAS 584-79-2 CH$LINK: INCHIKEY ZCVAOQKBXKSDMS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000324; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093706.txt b/BAFG/MSBNK-BAFG-CSL2311093706.txt index 3033e697c0b..d69f5c82205 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093706.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093706.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)=CC1C(C(=O)OC2CC(=O)C(=C2C)CC=C)C1(C)C CH$IUPAC: InChI=1S/C19H26O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h7,9,14,16-17H,1,8,10H2,2-6H3 CH$LINK: CAS 584-79-2 CH$LINK: INCHIKEY ZCVAOQKBXKSDMS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000324; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093707.txt b/BAFG/MSBNK-BAFG-CSL2311093707.txt index 8cca4d271a4..c23fdeef7b5 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093707.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093707.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)=CC1C(C(=O)OC2CC(=O)C(=C2C)CC=C)C1(C)C CH$IUPAC: InChI=1S/C19H26O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h7,9,14,16-17H,1,8,10H2,2-6H3 CH$LINK: CAS 584-79-2 CH$LINK: INCHIKEY ZCVAOQKBXKSDMS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000324; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093708.txt b/BAFG/MSBNK-BAFG-CSL2311093708.txt index b07b19d5054..f9f5fbb3a75 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093708.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093708.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1)C(O)=O CH$IUPAC: InChI=1S/C19H20ClNO4/c1-19(2,18(23)24)25-16-9-3-13(4-10-16)11-12-21-17(22)14-5-7-15(20)8-6-14/h3-10H,11-12H2,1-2H3,(H,21,22)(H,23,24) CH$LINK: CAS 41859-67-0 CH$LINK: INCHIKEY IIBYAHWJQTYFKB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000417; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenoxyacetic acid derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093709.txt b/BAFG/MSBNK-BAFG-CSL2311093709.txt index 6fb6318da86..0e2053480cc 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093709.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093709.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1)C(O)=O CH$IUPAC: InChI=1S/C19H20ClNO4/c1-19(2,18(23)24)25-16-9-3-13(4-10-16)11-12-21-17(22)14-5-7-15(20)8-6-14/h3-10H,11-12H2,1-2H3,(H,21,22)(H,23,24) CH$LINK: CAS 41859-67-0 CH$LINK: INCHIKEY IIBYAHWJQTYFKB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000417; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenoxyacetic acid derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109371.txt b/BAFG/MSBNK-BAFG-CSL231109371.txt index 7284b023798..c04fd2c71bf 100644 --- a/BAFG/MSBNK-BAFG-CSL231109371.txt +++ b/BAFG/MSBNK-BAFG-CSL231109371.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC[P+](CCCC)(CCCC)CC1OCCO1 CH$IUPAC: InChI=1S/C16H34O2P/c1-4-7-12-19(13-8-5-2,14-9-6-3)15-16-17-10-11-18-16/h16H,4-15H2,1-3H3/q+1 CH$LINK: CAS 115754-62-6 CH$LINK: INCHIKEY UZFMTNNVUZWLQV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001316; Organic compounds; Organoheterocyclic compounds; Dioxolanes; 1,3-dioxolanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093710.txt b/BAFG/MSBNK-BAFG-CSL2311093710.txt index e73634e0c1c..2238737d104 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093710.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093710.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1)C(O)=O CH$IUPAC: InChI=1S/C19H20ClNO4/c1-19(2,18(23)24)25-16-9-3-13(4-10-16)11-12-21-17(22)14-5-7-15(20)8-6-14/h3-10H,11-12H2,1-2H3,(H,21,22)(H,23,24) CH$LINK: CAS 41859-67-0 CH$LINK: INCHIKEY IIBYAHWJQTYFKB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000417; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenoxyacetic acid derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093711.txt b/BAFG/MSBNK-BAFG-CSL2311093711.txt index bac9fefa333..b21c1a68fca 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093711.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093711.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1)C(O)=O CH$IUPAC: InChI=1S/C19H20ClNO4/c1-19(2,18(23)24)25-16-9-3-13(4-10-16)11-12-21-17(22)14-5-7-15(20)8-6-14/h3-10H,11-12H2,1-2H3,(H,21,22)(H,23,24) CH$LINK: CAS 41859-67-0 CH$LINK: INCHIKEY IIBYAHWJQTYFKB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000417; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenoxyacetic acid derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093712.txt b/BAFG/MSBNK-BAFG-CSL2311093712.txt index 1540a11536b..1ba5da0d713 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093712.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093712.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1)C(O)=O CH$IUPAC: InChI=1S/C19H20ClNO4/c1-19(2,18(23)24)25-16-9-3-13(4-10-16)11-12-21-17(22)14-5-7-15(20)8-6-14/h3-10H,11-12H2,1-2H3,(H,21,22)(H,23,24) CH$LINK: CAS 41859-67-0 CH$LINK: INCHIKEY IIBYAHWJQTYFKB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000417; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenoxyacetic acid derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093713.txt b/BAFG/MSBNK-BAFG-CSL2311093713.txt index 2f2041ed437..b0810e442d5 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093713.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093713.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1)C(O)=O CH$IUPAC: InChI=1S/C19H20ClNO4/c1-19(2,18(23)24)25-16-9-3-13(4-10-16)11-12-21-17(22)14-5-7-15(20)8-6-14/h3-10H,11-12H2,1-2H3,(H,21,22)(H,23,24) CH$LINK: CAS 41859-67-0 CH$LINK: INCHIKEY IIBYAHWJQTYFKB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000417; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenoxyacetic acid derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093714.txt b/BAFG/MSBNK-BAFG-CSL2311093714.txt index 21dd5d16aa2..6e6cb8f5401 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093714.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093714.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1)C(O)=O CH$IUPAC: InChI=1S/C19H20ClNO4/c1-19(2,18(23)24)25-16-9-3-13(4-10-16)11-12-21-17(22)14-5-7-15(20)8-6-14/h3-10H,11-12H2,1-2H3,(H,21,22)(H,23,24) CH$LINK: CAS 41859-67-0 CH$LINK: INCHIKEY IIBYAHWJQTYFKB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000417; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenoxyacetic acid derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093715.txt b/BAFG/MSBNK-BAFG-CSL2311093715.txt index 6dfdd2edcec..f2f6c2e43f0 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093715.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093715.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1)C(O)=O CH$IUPAC: InChI=1S/C19H20ClNO4/c1-19(2,18(23)24)25-16-9-3-13(4-10-16)11-12-21-17(22)14-5-7-15(20)8-6-14/h3-10H,11-12H2,1-2H3,(H,21,22)(H,23,24) CH$LINK: CAS 41859-67-0 CH$LINK: INCHIKEY IIBYAHWJQTYFKB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000417; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenoxyacetic acid derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093716.txt b/BAFG/MSBNK-BAFG-CSL2311093716.txt index e667f01d963..6d255673945 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093716.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093716.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1)C(O)=O CH$IUPAC: InChI=1S/C19H20ClNO4/c1-19(2,18(23)24)25-16-9-3-13(4-10-16)11-12-21-17(22)14-5-7-15(20)8-6-14/h3-10H,11-12H2,1-2H3,(H,21,22)(H,23,24) CH$LINK: CAS 41859-67-0 CH$LINK: INCHIKEY IIBYAHWJQTYFKB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000417; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenoxyacetic acid derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093717.txt b/BAFG/MSBNK-BAFG-CSL2311093717.txt index bde60d0529f..9232ba2afcb 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093717.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093717.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1)C(O)=O CH$IUPAC: InChI=1S/C19H20ClNO4/c1-19(2,18(23)24)25-16-9-3-13(4-10-16)11-12-21-17(22)14-5-7-15(20)8-6-14/h3-10H,11-12H2,1-2H3,(H,21,22)(H,23,24) CH$LINK: CAS 41859-67-0 CH$LINK: INCHIKEY IIBYAHWJQTYFKB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000417; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenoxyacetic acid derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093718.txt b/BAFG/MSBNK-BAFG-CSL2311093718.txt index f3bbf351517..1839283c542 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093718.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093718.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1)C(O)=O CH$IUPAC: InChI=1S/C19H20ClNO4/c1-19(2,18(23)24)25-16-9-3-13(4-10-16)11-12-21-17(22)14-5-7-15(20)8-6-14/h3-10H,11-12H2,1-2H3,(H,21,22)(H,23,24) CH$LINK: CAS 41859-67-0 CH$LINK: INCHIKEY IIBYAHWJQTYFKB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000417; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenoxyacetic acid derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093719.txt b/BAFG/MSBNK-BAFG-CSL2311093719.txt index 245c1a703ad..a822bd20d47 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093719.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093719.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1)C(O)=O CH$IUPAC: InChI=1S/C19H20ClNO4/c1-19(2,18(23)24)25-16-9-3-13(4-10-16)11-12-21-17(22)14-5-7-15(20)8-6-14/h3-10H,11-12H2,1-2H3,(H,21,22)(H,23,24) CH$LINK: CAS 41859-67-0 CH$LINK: INCHIKEY IIBYAHWJQTYFKB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000417; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenoxyacetic acid derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109372.txt b/BAFG/MSBNK-BAFG-CSL231109372.txt index 2599f6fa07b..9391982ceb6 100644 --- a/BAFG/MSBNK-BAFG-CSL231109372.txt +++ b/BAFG/MSBNK-BAFG-CSL231109372.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC[P+](CCCC)(CCCC)CC1OCCO1 CH$IUPAC: InChI=1S/C16H34O2P/c1-4-7-12-19(13-8-5-2,14-9-6-3)15-16-17-10-11-18-16/h16H,4-15H2,1-3H3/q+1 CH$LINK: CAS 115754-62-6 CH$LINK: INCHIKEY UZFMTNNVUZWLQV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001316; Organic compounds; Organoheterocyclic compounds; Dioxolanes; 1,3-dioxolanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093720.txt b/BAFG/MSBNK-BAFG-CSL2311093720.txt index b310e0a3d1f..0271083a1c0 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093720.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093720.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1)C(O)=O CH$IUPAC: InChI=1S/C19H20ClNO4/c1-19(2,18(23)24)25-16-9-3-13(4-10-16)11-12-21-17(22)14-5-7-15(20)8-6-14/h3-10H,11-12H2,1-2H3,(H,21,22)(H,23,24) CH$LINK: CAS 41859-67-0 CH$LINK: INCHIKEY IIBYAHWJQTYFKB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000417; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenoxyacetic acid derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093721.txt b/BAFG/MSBNK-BAFG-CSL2311093721.txt index 619e2a671ac..a524f411d11 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093721.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093721.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1)C(O)=O CH$IUPAC: InChI=1S/C19H20ClNO4/c1-19(2,18(23)24)25-16-9-3-13(4-10-16)11-12-21-17(22)14-5-7-15(20)8-6-14/h3-10H,11-12H2,1-2H3,(H,21,22)(H,23,24) CH$LINK: CAS 41859-67-0 CH$LINK: INCHIKEY IIBYAHWJQTYFKB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000417; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenoxyacetic acid derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093722.txt b/BAFG/MSBNK-BAFG-CSL2311093722.txt index 626a36cb645..23905ffe896 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093722.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093722.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1)C(O)=O CH$IUPAC: InChI=1S/C19H20ClNO4/c1-19(2,18(23)24)25-16-9-3-13(4-10-16)11-12-21-17(22)14-5-7-15(20)8-6-14/h3-10H,11-12H2,1-2H3,(H,21,22)(H,23,24) CH$LINK: CAS 41859-67-0 CH$LINK: INCHIKEY IIBYAHWJQTYFKB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000417; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenoxyacetic acid derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093723.txt b/BAFG/MSBNK-BAFG-CSL2311093723.txt index b63f23ab383..003f8b2f9b8 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093723.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093723.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1)C(O)=O CH$IUPAC: InChI=1S/C19H20ClNO4/c1-19(2,18(23)24)25-16-9-3-13(4-10-16)11-12-21-17(22)14-5-7-15(20)8-6-14/h3-10H,11-12H2,1-2H3,(H,21,22)(H,23,24) CH$LINK: CAS 41859-67-0 CH$LINK: INCHIKEY IIBYAHWJQTYFKB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000417; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenoxyacetic acid derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093724.txt b/BAFG/MSBNK-BAFG-CSL2311093724.txt index c813e17f015..0d2d2a2e8ce 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093724.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093724.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NCC(O)COc1ccc(CCO)cc1 CH$IUPAC: InChI=1S/C14H23NO3/c1-11(2)15-9-13(17)10-18-14-5-3-12(4-6-14)7-8-16/h3-6,11,13,15-17H,7-10H2,1-2H3 CH$LINK: CAS 62572-94-5 CH$LINK: INCHIKEY CUKXSBOAIJILRY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000139; Organic compounds; Benzenoids; Phenols; Tyrosols and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093725.txt b/BAFG/MSBNK-BAFG-CSL2311093725.txt index 0985b7ca817..ec3f5dcbcc7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093725.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093725.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NCC(O)COc1ccc(CCO)cc1 CH$IUPAC: InChI=1S/C14H23NO3/c1-11(2)15-9-13(17)10-18-14-5-3-12(4-6-14)7-8-16/h3-6,11,13,15-17H,7-10H2,1-2H3 CH$LINK: CAS 62572-94-5 CH$LINK: INCHIKEY CUKXSBOAIJILRY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000139; Organic compounds; Benzenoids; Phenols; Tyrosols and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093726.txt b/BAFG/MSBNK-BAFG-CSL2311093726.txt index 7af66a1bf99..a34802e22e5 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093726.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093726.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NCC(O)COc1ccc(CCO)cc1 CH$IUPAC: InChI=1S/C14H23NO3/c1-11(2)15-9-13(17)10-18-14-5-3-12(4-6-14)7-8-16/h3-6,11,13,15-17H,7-10H2,1-2H3 CH$LINK: CAS 62572-94-5 CH$LINK: INCHIKEY CUKXSBOAIJILRY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000139; Organic compounds; Benzenoids; Phenols; Tyrosols and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093727.txt b/BAFG/MSBNK-BAFG-CSL2311093727.txt index 4c37f85f285..8165abc3e80 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093727.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093727.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NCC(O)COc1ccc(CCO)cc1 CH$IUPAC: InChI=1S/C14H23NO3/c1-11(2)15-9-13(17)10-18-14-5-3-12(4-6-14)7-8-16/h3-6,11,13,15-17H,7-10H2,1-2H3 CH$LINK: CAS 62572-94-5 CH$LINK: INCHIKEY CUKXSBOAIJILRY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000139; Organic compounds; Benzenoids; Phenols; Tyrosols and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093728.txt b/BAFG/MSBNK-BAFG-CSL2311093728.txt index c56ca8d55e4..ce05c50cd5a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093728.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093728.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NCC(O)COc1ccc(CCO)cc1 CH$IUPAC: InChI=1S/C14H23NO3/c1-11(2)15-9-13(17)10-18-14-5-3-12(4-6-14)7-8-16/h3-6,11,13,15-17H,7-10H2,1-2H3 CH$LINK: CAS 62572-94-5 CH$LINK: INCHIKEY CUKXSBOAIJILRY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000139; Organic compounds; Benzenoids; Phenols; Tyrosols and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093729.txt b/BAFG/MSBNK-BAFG-CSL2311093729.txt index e17f54b0e48..78377b8444b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093729.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093729.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NCC(O)COc1ccc(CCO)cc1 CH$IUPAC: InChI=1S/C14H23NO3/c1-11(2)15-9-13(17)10-18-14-5-3-12(4-6-14)7-8-16/h3-6,11,13,15-17H,7-10H2,1-2H3 CH$LINK: CAS 62572-94-5 CH$LINK: INCHIKEY CUKXSBOAIJILRY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000139; Organic compounds; Benzenoids; Phenols; Tyrosols and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109373.txt b/BAFG/MSBNK-BAFG-CSL231109373.txt index 2cdfa57f267..5ec89eba89a 100644 --- a/BAFG/MSBNK-BAFG-CSL231109373.txt +++ b/BAFG/MSBNK-BAFG-CSL231109373.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC[P+](CCCC)(CCCC)CC1OCCO1 CH$IUPAC: InChI=1S/C16H34O2P/c1-4-7-12-19(13-8-5-2,14-9-6-3)15-16-17-10-11-18-16/h16H,4-15H2,1-3H3/q+1 CH$LINK: CAS 115754-62-6 CH$LINK: INCHIKEY UZFMTNNVUZWLQV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001316; Organic compounds; Organoheterocyclic compounds; Dioxolanes; 1,3-dioxolanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093730.txt b/BAFG/MSBNK-BAFG-CSL2311093730.txt index 485006f77b2..ab4fc23242a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093730.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093730.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NCC(O)COc1ccc(CCO)cc1 CH$IUPAC: InChI=1S/C14H23NO3/c1-11(2)15-9-13(17)10-18-14-5-3-12(4-6-14)7-8-16/h3-6,11,13,15-17H,7-10H2,1-2H3 CH$LINK: CAS 62572-94-5 CH$LINK: INCHIKEY CUKXSBOAIJILRY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000139; Organic compounds; Benzenoids; Phenols; Tyrosols and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093731.txt b/BAFG/MSBNK-BAFG-CSL2311093731.txt index f1b3d7140c3..f70114947e0 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093731.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093731.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NCC(O)COc1ccc(CCO)cc1 CH$IUPAC: InChI=1S/C14H23NO3/c1-11(2)15-9-13(17)10-18-14-5-3-12(4-6-14)7-8-16/h3-6,11,13,15-17H,7-10H2,1-2H3 CH$LINK: CAS 62572-94-5 CH$LINK: INCHIKEY CUKXSBOAIJILRY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000139; Organic compounds; Benzenoids; Phenols; Tyrosols and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093732.txt b/BAFG/MSBNK-BAFG-CSL2311093732.txt index 215e8a08e56..3d3e58e1b2f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093732.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093732.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NCC(O)COc1ccc(CCO)cc1 CH$IUPAC: InChI=1S/C14H23NO3/c1-11(2)15-9-13(17)10-18-14-5-3-12(4-6-14)7-8-16/h3-6,11,13,15-17H,7-10H2,1-2H3 CH$LINK: CAS 62572-94-5 CH$LINK: INCHIKEY CUKXSBOAIJILRY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000139; Organic compounds; Benzenoids; Phenols; Tyrosols and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093733.txt b/BAFG/MSBNK-BAFG-CSL2311093733.txt index adacabfc412..a09aed6b4cf 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093733.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093733.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NCC(O)COc1ccc(CCO)cc1 CH$IUPAC: InChI=1S/C14H23NO3/c1-11(2)15-9-13(17)10-18-14-5-3-12(4-6-14)7-8-16/h3-6,11,13,15-17H,7-10H2,1-2H3 CH$LINK: CAS 62572-94-5 CH$LINK: INCHIKEY CUKXSBOAIJILRY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000139; Organic compounds; Benzenoids; Phenols; Tyrosols and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093734.txt b/BAFG/MSBNK-BAFG-CSL2311093734.txt index 07562e66fad..8bd9bca66d0 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093734.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093734.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NCC(O)COc1ccc(CCO)cc1 CH$IUPAC: InChI=1S/C14H23NO3/c1-11(2)15-9-13(17)10-18-14-5-3-12(4-6-14)7-8-16/h3-6,11,13,15-17H,7-10H2,1-2H3 CH$LINK: CAS 62572-94-5 CH$LINK: INCHIKEY CUKXSBOAIJILRY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000139; Organic compounds; Benzenoids; Phenols; Tyrosols and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093735.txt b/BAFG/MSBNK-BAFG-CSL2311093735.txt index b4973025595..9234fb67b37 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093735.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093735.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NCC(O)COc1ccc(CCO)cc1 CH$IUPAC: InChI=1S/C14H23NO3/c1-11(2)15-9-13(17)10-18-14-5-3-12(4-6-14)7-8-16/h3-6,11,13,15-17H,7-10H2,1-2H3 CH$LINK: CAS 62572-94-5 CH$LINK: INCHIKEY CUKXSBOAIJILRY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000139; Organic compounds; Benzenoids; Phenols; Tyrosols and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093736.txt b/BAFG/MSBNK-BAFG-CSL2311093736.txt index 57add96cfcf..d9cb52b1ca3 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093736.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093736.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NCC(O)COc1ccc(CCO)cc1 CH$IUPAC: InChI=1S/C14H23NO3/c1-11(2)15-9-13(17)10-18-14-5-3-12(4-6-14)7-8-16/h3-6,11,13,15-17H,7-10H2,1-2H3 CH$LINK: CAS 62572-94-5 CH$LINK: INCHIKEY CUKXSBOAIJILRY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000139; Organic compounds; Benzenoids; Phenols; Tyrosols and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093737.txt b/BAFG/MSBNK-BAFG-CSL2311093737.txt index 2b5647d7eb7..42b2bc6e5c5 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093737.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093737.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NCC(O)COc1ccc(CCO)cc1 CH$IUPAC: InChI=1S/C14H23NO3/c1-11(2)15-9-13(17)10-18-14-5-3-12(4-6-14)7-8-16/h3-6,11,13,15-17H,7-10H2,1-2H3 CH$LINK: CAS 62572-94-5 CH$LINK: INCHIKEY CUKXSBOAIJILRY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000139; Organic compounds; Benzenoids; Phenols; Tyrosols and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093738.txt b/BAFG/MSBNK-BAFG-CSL2311093738.txt index 087db6c84a6..06a5250e701 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093738.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093738.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NCC(O)COc1ccc(CCO)cc1 CH$IUPAC: InChI=1S/C14H23NO3/c1-11(2)15-9-13(17)10-18-14-5-3-12(4-6-14)7-8-16/h3-6,11,13,15-17H,7-10H2,1-2H3 CH$LINK: CAS 62572-94-5 CH$LINK: INCHIKEY CUKXSBOAIJILRY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000139; Organic compounds; Benzenoids; Phenols; Tyrosols and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093739.txt b/BAFG/MSBNK-BAFG-CSL2311093739.txt index 70d48ec6e2b..c5ef1c8f81a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093739.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093739.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NCC(O)COc1ccc(CCO)cc1 CH$IUPAC: InChI=1S/C14H23NO3/c1-11(2)15-9-13(17)10-18-14-5-3-12(4-6-14)7-8-16/h3-6,11,13,15-17H,7-10H2,1-2H3 CH$LINK: CAS 62572-94-5 CH$LINK: INCHIKEY CUKXSBOAIJILRY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000139; Organic compounds; Benzenoids; Phenols; Tyrosols and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109374.txt b/BAFG/MSBNK-BAFG-CSL231109374.txt index 15d7a4ff40f..5817d223294 100644 --- a/BAFG/MSBNK-BAFG-CSL231109374.txt +++ b/BAFG/MSBNK-BAFG-CSL231109374.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC[P+](CCCC)(CCCC)CC1OCCO1 CH$IUPAC: InChI=1S/C16H34O2P/c1-4-7-12-19(13-8-5-2,14-9-6-3)15-16-17-10-11-18-16/h16H,4-15H2,1-3H3/q+1 CH$LINK: CAS 115754-62-6 CH$LINK: INCHIKEY UZFMTNNVUZWLQV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001316; Organic compounds; Organoheterocyclic compounds; Dioxolanes; 1,3-dioxolanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093740.txt b/BAFG/MSBNK-BAFG-CSL2311093740.txt index 5cf83257f50..2834d508443 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093740.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093740.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=C(C)C(=O)C2=C([C@H](COC(N)=O)[C@]3(OC)[C@@H]4N[C@@H]4CN23)C1=O CH$IUPAC: InChI=1S/C16H19N3O6/c1-6-11(20)10-9(12(21)13(6)23-2)7(5-25-15(17)22)16(24-3)14-8(18-14)4-19(10)16/h7-8,14,18H,4-5H2,1-3H3,(H2,17,22)/t7-,8+,14+,16-/m0/s1 CH$LINK: CAS 4055-39-4 CH$LINK: INCHIKEY HYFMSAFINFJTFH-VBWVXDOLSA-N +CH$LINK: ChemOnt CHEMONTID:0000390; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Indolequinones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093741.txt b/BAFG/MSBNK-BAFG-CSL2311093741.txt index e02d08a1df7..cba5214b277 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093741.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093741.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=C(C)C(=O)C2=C([C@H](COC(N)=O)[C@]3(OC)[C@@H]4N[C@@H]4CN23)C1=O CH$IUPAC: InChI=1S/C16H19N3O6/c1-6-11(20)10-9(12(21)13(6)23-2)7(5-25-15(17)22)16(24-3)14-8(18-14)4-19(10)16/h7-8,14,18H,4-5H2,1-3H3,(H2,17,22)/t7-,8+,14+,16-/m0/s1 CH$LINK: CAS 4055-39-4 CH$LINK: INCHIKEY HYFMSAFINFJTFH-VBWVXDOLSA-N +CH$LINK: ChemOnt CHEMONTID:0000390; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Indolequinones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093742.txt b/BAFG/MSBNK-BAFG-CSL2311093742.txt index d468f62ef2e..00ac0498176 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093742.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093742.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=C(C)C(=O)C2=C([C@H](COC(N)=O)[C@]3(OC)[C@@H]4N[C@@H]4CN23)C1=O CH$IUPAC: InChI=1S/C16H19N3O6/c1-6-11(20)10-9(12(21)13(6)23-2)7(5-25-15(17)22)16(24-3)14-8(18-14)4-19(10)16/h7-8,14,18H,4-5H2,1-3H3,(H2,17,22)/t7-,8+,14+,16-/m0/s1 CH$LINK: CAS 4055-39-4 CH$LINK: INCHIKEY HYFMSAFINFJTFH-VBWVXDOLSA-N +CH$LINK: ChemOnt CHEMONTID:0000390; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Indolequinones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093743.txt b/BAFG/MSBNK-BAFG-CSL2311093743.txt index c2c9951df4b..1c2fe35287d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093743.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093743.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=C(C)C(=O)C2=C([C@H](COC(N)=O)[C@]3(OC)[C@@H]4N[C@@H]4CN23)C1=O CH$IUPAC: InChI=1S/C16H19N3O6/c1-6-11(20)10-9(12(21)13(6)23-2)7(5-25-15(17)22)16(24-3)14-8(18-14)4-19(10)16/h7-8,14,18H,4-5H2,1-3H3,(H2,17,22)/t7-,8+,14+,16-/m0/s1 CH$LINK: CAS 4055-39-4 CH$LINK: INCHIKEY HYFMSAFINFJTFH-VBWVXDOLSA-N +CH$LINK: ChemOnt CHEMONTID:0000390; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Indolequinones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093744.txt b/BAFG/MSBNK-BAFG-CSL2311093744.txt index 898ba72391a..411203b3d72 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093744.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093744.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=C(C)C(=O)C2=C([C@H](COC(N)=O)[C@]3(OC)[C@@H]4N[C@@H]4CN23)C1=O CH$IUPAC: InChI=1S/C16H19N3O6/c1-6-11(20)10-9(12(21)13(6)23-2)7(5-25-15(17)22)16(24-3)14-8(18-14)4-19(10)16/h7-8,14,18H,4-5H2,1-3H3,(H2,17,22)/t7-,8+,14+,16-/m0/s1 CH$LINK: CAS 4055-39-4 CH$LINK: INCHIKEY HYFMSAFINFJTFH-VBWVXDOLSA-N +CH$LINK: ChemOnt CHEMONTID:0000390; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Indolequinones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093745.txt b/BAFG/MSBNK-BAFG-CSL2311093745.txt index 51555230a1b..71345cbb722 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093745.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093745.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=C(C)C(=O)C2=C([C@H](COC(N)=O)[C@]3(OC)[C@@H]4N[C@@H]4CN23)C1=O CH$IUPAC: InChI=1S/C16H19N3O6/c1-6-11(20)10-9(12(21)13(6)23-2)7(5-25-15(17)22)16(24-3)14-8(18-14)4-19(10)16/h7-8,14,18H,4-5H2,1-3H3,(H2,17,22)/t7-,8+,14+,16-/m0/s1 CH$LINK: CAS 4055-39-4 CH$LINK: INCHIKEY HYFMSAFINFJTFH-VBWVXDOLSA-N +CH$LINK: ChemOnt CHEMONTID:0000390; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Indolequinones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093746.txt b/BAFG/MSBNK-BAFG-CSL2311093746.txt index e765024c10b..fced6017770 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093746.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093746.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=C(C)C(=O)C2=C([C@H](COC(N)=O)[C@]3(OC)[C@@H]4N[C@@H]4CN23)C1=O CH$IUPAC: InChI=1S/C16H19N3O6/c1-6-11(20)10-9(12(21)13(6)23-2)7(5-25-15(17)22)16(24-3)14-8(18-14)4-19(10)16/h7-8,14,18H,4-5H2,1-3H3,(H2,17,22)/t7-,8+,14+,16-/m0/s1 CH$LINK: CAS 4055-39-4 CH$LINK: INCHIKEY HYFMSAFINFJTFH-VBWVXDOLSA-N +CH$LINK: ChemOnt CHEMONTID:0000390; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Indolequinones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093747.txt b/BAFG/MSBNK-BAFG-CSL2311093747.txt index 551bb73198d..c9619b27b51 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093747.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093747.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=C(C)C(=O)C2=C([C@H](COC(N)=O)[C@]3(OC)[C@@H]4N[C@@H]4CN23)C1=O CH$IUPAC: InChI=1S/C16H19N3O6/c1-6-11(20)10-9(12(21)13(6)23-2)7(5-25-15(17)22)16(24-3)14-8(18-14)4-19(10)16/h7-8,14,18H,4-5H2,1-3H3,(H2,17,22)/t7-,8+,14+,16-/m0/s1 CH$LINK: CAS 4055-39-4 CH$LINK: INCHIKEY HYFMSAFINFJTFH-VBWVXDOLSA-N +CH$LINK: ChemOnt CHEMONTID:0000390; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Indolequinones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093748.txt b/BAFG/MSBNK-BAFG-CSL2311093748.txt index dd69f7f66cd..eac60bb3ec7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093748.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093748.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=C(C)C(=O)C2=C([C@H](COC(N)=O)[C@]3(OC)[C@@H]4N[C@@H]4CN23)C1=O CH$IUPAC: InChI=1S/C16H19N3O6/c1-6-11(20)10-9(12(21)13(6)23-2)7(5-25-15(17)22)16(24-3)14-8(18-14)4-19(10)16/h7-8,14,18H,4-5H2,1-3H3,(H2,17,22)/t7-,8+,14+,16-/m0/s1 CH$LINK: CAS 4055-39-4 CH$LINK: INCHIKEY HYFMSAFINFJTFH-VBWVXDOLSA-N +CH$LINK: ChemOnt CHEMONTID:0000390; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Indolequinones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093749.txt b/BAFG/MSBNK-BAFG-CSL2311093749.txt index 643df053f80..642936b4b95 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093749.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093749.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=C(C)C(=O)C2=C([C@H](COC(N)=O)[C@]3(OC)[C@@H]4N[C@@H]4CN23)C1=O CH$IUPAC: InChI=1S/C16H19N3O6/c1-6-11(20)10-9(12(21)13(6)23-2)7(5-25-15(17)22)16(24-3)14-8(18-14)4-19(10)16/h7-8,14,18H,4-5H2,1-3H3,(H2,17,22)/t7-,8+,14+,16-/m0/s1 CH$LINK: CAS 4055-39-4 CH$LINK: INCHIKEY HYFMSAFINFJTFH-VBWVXDOLSA-N +CH$LINK: ChemOnt CHEMONTID:0000390; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Indolequinones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109375.txt b/BAFG/MSBNK-BAFG-CSL231109375.txt index 1fa36aeb911..d914aeb6a7d 100644 --- a/BAFG/MSBNK-BAFG-CSL231109375.txt +++ b/BAFG/MSBNK-BAFG-CSL231109375.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)OCC[N+](C)(C)C CH$IUPAC: InChI=1S/C7H16NO2/c1-7(9)10-6-5-8(2,3)4/h5-6H2,1-4H3/q+1 CH$LINK: CAS 60-31-1 CH$LINK: INCHIKEY OIPILFWXSMYKGL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093750.txt b/BAFG/MSBNK-BAFG-CSL2311093750.txt index 5336d95ac22..fa5553161b1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093750.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093750.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=C(C)C(=O)C2=C([C@H](COC(N)=O)[C@]3(OC)[C@@H]4N[C@@H]4CN23)C1=O CH$IUPAC: InChI=1S/C16H19N3O6/c1-6-11(20)10-9(12(21)13(6)23-2)7(5-25-15(17)22)16(24-3)14-8(18-14)4-19(10)16/h7-8,14,18H,4-5H2,1-3H3,(H2,17,22)/t7-,8+,14+,16-/m0/s1 CH$LINK: CAS 4055-39-4 CH$LINK: INCHIKEY HYFMSAFINFJTFH-VBWVXDOLSA-N +CH$LINK: ChemOnt CHEMONTID:0000390; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Indolequinones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093751.txt b/BAFG/MSBNK-BAFG-CSL2311093751.txt index 742a1f2b194..cd110ef25bd 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093751.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093751.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=C(C)C(=O)C2=C([C@H](COC(N)=O)[C@]3(OC)[C@@H]4N[C@@H]4CN23)C1=O CH$IUPAC: InChI=1S/C16H19N3O6/c1-6-11(20)10-9(12(21)13(6)23-2)7(5-25-15(17)22)16(24-3)14-8(18-14)4-19(10)16/h7-8,14,18H,4-5H2,1-3H3,(H2,17,22)/t7-,8+,14+,16-/m0/s1 CH$LINK: CAS 4055-39-4 CH$LINK: INCHIKEY HYFMSAFINFJTFH-VBWVXDOLSA-N +CH$LINK: ChemOnt CHEMONTID:0000390; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Indolequinones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093752.txt b/BAFG/MSBNK-BAFG-CSL2311093752.txt index 332cd79e503..86f418861ab 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093752.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093752.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=C(C)C(=O)C2=C([C@H](COC(N)=O)[C@]3(OC)[C@@H]4N[C@@H]4CN23)C1=O CH$IUPAC: InChI=1S/C16H19N3O6/c1-6-11(20)10-9(12(21)13(6)23-2)7(5-25-15(17)22)16(24-3)14-8(18-14)4-19(10)16/h7-8,14,18H,4-5H2,1-3H3,(H2,17,22)/t7-,8+,14+,16-/m0/s1 CH$LINK: CAS 4055-39-4 CH$LINK: INCHIKEY HYFMSAFINFJTFH-VBWVXDOLSA-N +CH$LINK: ChemOnt CHEMONTID:0000390; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Indolequinones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093753.txt b/BAFG/MSBNK-BAFG-CSL2311093753.txt index 3802518c9e9..b1b0fdede79 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093753.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093753.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=C(C)C(=O)C2=C([C@H](COC(N)=O)[C@]3(OC)[C@@H]4N[C@@H]4CN23)C1=O CH$IUPAC: InChI=1S/C16H19N3O6/c1-6-11(20)10-9(12(21)13(6)23-2)7(5-25-15(17)22)16(24-3)14-8(18-14)4-19(10)16/h7-8,14,18H,4-5H2,1-3H3,(H2,17,22)/t7-,8+,14+,16-/m0/s1 CH$LINK: CAS 4055-39-4 CH$LINK: INCHIKEY HYFMSAFINFJTFH-VBWVXDOLSA-N +CH$LINK: ChemOnt CHEMONTID:0000390; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Indolequinones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093754.txt b/BAFG/MSBNK-BAFG-CSL2311093754.txt index a06b01bc0be..9de50192eae 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093754.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093754.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=C(C)C(=O)C2=C([C@H](COC(N)=O)[C@]3(OC)[C@@H]4N[C@@H]4CN23)C1=O CH$IUPAC: InChI=1S/C16H19N3O6/c1-6-11(20)10-9(12(21)13(6)23-2)7(5-25-15(17)22)16(24-3)14-8(18-14)4-19(10)16/h7-8,14,18H,4-5H2,1-3H3,(H2,17,22)/t7-,8+,14+,16-/m0/s1 CH$LINK: CAS 4055-39-4 CH$LINK: INCHIKEY HYFMSAFINFJTFH-VBWVXDOLSA-N +CH$LINK: ChemOnt CHEMONTID:0000390; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Indolequinones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093755.txt b/BAFG/MSBNK-BAFG-CSL2311093755.txt index 469056e9c8e..683d2b2da8d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093755.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093755.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=C(C)C(=O)C2=C([C@H](COC(N)=O)[C@]3(OC)[C@@H]4N[C@@H]4CN23)C1=O CH$IUPAC: InChI=1S/C16H19N3O6/c1-6-11(20)10-9(12(21)13(6)23-2)7(5-25-15(17)22)16(24-3)14-8(18-14)4-19(10)16/h7-8,14,18H,4-5H2,1-3H3,(H2,17,22)/t7-,8+,14+,16-/m0/s1 CH$LINK: CAS 4055-39-4 CH$LINK: INCHIKEY HYFMSAFINFJTFH-VBWVXDOLSA-N +CH$LINK: ChemOnt CHEMONTID:0000390; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Indolequinones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093756.txt b/BAFG/MSBNK-BAFG-CSL2311093756.txt index 235274077fd..0e87ca72046 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093756.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093756.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOCCOC(=O)C(C)Oc1ccc(Oc2ncc(cc2Cl)C(F)(F)F)cc1 CH$IUPAC: InChI=1S/C19H19ClF3NO5/c1-3-26-8-9-27-18(25)12(2)28-14-4-6-15(7-5-14)29-17-16(20)10-13(11-24-17)19(21,22)23/h4-7,10-12H,3,8-9H2,1-2H3 CH$LINK: CAS 87237-48-7 CH$LINK: INCHIKEY MIJLZGZLQLAQCM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004677; Organic compounds; Benzenoids; Benzene and substituted derivatives; 2-phenoxypropionic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093757.txt b/BAFG/MSBNK-BAFG-CSL2311093757.txt index f9920099d3c..e0e0881aeb6 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093757.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093757.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOCCOC(=O)C(C)Oc1ccc(Oc2ncc(cc2Cl)C(F)(F)F)cc1 CH$IUPAC: InChI=1S/C19H19ClF3NO5/c1-3-26-8-9-27-18(25)12(2)28-14-4-6-15(7-5-14)29-17-16(20)10-13(11-24-17)19(21,22)23/h4-7,10-12H,3,8-9H2,1-2H3 CH$LINK: CAS 87237-48-7 CH$LINK: INCHIKEY MIJLZGZLQLAQCM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004677; Organic compounds; Benzenoids; Benzene and substituted derivatives; 2-phenoxypropionic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093758.txt b/BAFG/MSBNK-BAFG-CSL2311093758.txt index 05dd1ad3846..9f0495f7e65 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093758.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093758.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOCCOC(=O)C(C)Oc1ccc(Oc2ncc(cc2Cl)C(F)(F)F)cc1 CH$IUPAC: InChI=1S/C19H19ClF3NO5/c1-3-26-8-9-27-18(25)12(2)28-14-4-6-15(7-5-14)29-17-16(20)10-13(11-24-17)19(21,22)23/h4-7,10-12H,3,8-9H2,1-2H3 CH$LINK: CAS 87237-48-7 CH$LINK: INCHIKEY MIJLZGZLQLAQCM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004677; Organic compounds; Benzenoids; Benzene and substituted derivatives; 2-phenoxypropionic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093759.txt b/BAFG/MSBNK-BAFG-CSL2311093759.txt index 7d9f4541414..66bd81b5b53 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093759.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093759.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOCCOC(=O)C(C)Oc1ccc(Oc2ncc(cc2Cl)C(F)(F)F)cc1 CH$IUPAC: InChI=1S/C19H19ClF3NO5/c1-3-26-8-9-27-18(25)12(2)28-14-4-6-15(7-5-14)29-17-16(20)10-13(11-24-17)19(21,22)23/h4-7,10-12H,3,8-9H2,1-2H3 CH$LINK: CAS 87237-48-7 CH$LINK: INCHIKEY MIJLZGZLQLAQCM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004677; Organic compounds; Benzenoids; Benzene and substituted derivatives; 2-phenoxypropionic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109376.txt b/BAFG/MSBNK-BAFG-CSL231109376.txt index 9e72e34f321..cc776714357 100644 --- a/BAFG/MSBNK-BAFG-CSL231109376.txt +++ b/BAFG/MSBNK-BAFG-CSL231109376.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)OCC[N+](C)(C)C CH$IUPAC: InChI=1S/C7H16NO2/c1-7(9)10-6-5-8(2,3)4/h5-6H2,1-4H3/q+1 CH$LINK: CAS 60-31-1 CH$LINK: INCHIKEY OIPILFWXSMYKGL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093760.txt b/BAFG/MSBNK-BAFG-CSL2311093760.txt index 67bc32af9ae..d66a41928d6 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093760.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093760.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOCCOC(=O)C(C)Oc1ccc(Oc2ncc(cc2Cl)C(F)(F)F)cc1 CH$IUPAC: InChI=1S/C19H19ClF3NO5/c1-3-26-8-9-27-18(25)12(2)28-14-4-6-15(7-5-14)29-17-16(20)10-13(11-24-17)19(21,22)23/h4-7,10-12H,3,8-9H2,1-2H3 CH$LINK: CAS 87237-48-7 CH$LINK: INCHIKEY MIJLZGZLQLAQCM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004677; Organic compounds; Benzenoids; Benzene and substituted derivatives; 2-phenoxypropionic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093761.txt b/BAFG/MSBNK-BAFG-CSL2311093761.txt index 6cdc11ce84e..46e2fe92310 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093761.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093761.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOCCOC(=O)C(C)Oc1ccc(Oc2ncc(cc2Cl)C(F)(F)F)cc1 CH$IUPAC: InChI=1S/C19H19ClF3NO5/c1-3-26-8-9-27-18(25)12(2)28-14-4-6-15(7-5-14)29-17-16(20)10-13(11-24-17)19(21,22)23/h4-7,10-12H,3,8-9H2,1-2H3 CH$LINK: CAS 87237-48-7 CH$LINK: INCHIKEY MIJLZGZLQLAQCM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004677; Organic compounds; Benzenoids; Benzene and substituted derivatives; 2-phenoxypropionic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093762.txt b/BAFG/MSBNK-BAFG-CSL2311093762.txt index ae8446573eb..9bd880fc37e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093762.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093762.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOCCOC(=O)C(C)Oc1ccc(Oc2ncc(cc2Cl)C(F)(F)F)cc1 CH$IUPAC: InChI=1S/C19H19ClF3NO5/c1-3-26-8-9-27-18(25)12(2)28-14-4-6-15(7-5-14)29-17-16(20)10-13(11-24-17)19(21,22)23/h4-7,10-12H,3,8-9H2,1-2H3 CH$LINK: CAS 87237-48-7 CH$LINK: INCHIKEY MIJLZGZLQLAQCM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004677; Organic compounds; Benzenoids; Benzene and substituted derivatives; 2-phenoxypropionic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093763.txt b/BAFG/MSBNK-BAFG-CSL2311093763.txt index 6fd28432f0b..b97d1933d23 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093763.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093763.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOCCOC(=O)C(C)Oc1ccc(Oc2ncc(cc2Cl)C(F)(F)F)cc1 CH$IUPAC: InChI=1S/C19H19ClF3NO5/c1-3-26-8-9-27-18(25)12(2)28-14-4-6-15(7-5-14)29-17-16(20)10-13(11-24-17)19(21,22)23/h4-7,10-12H,3,8-9H2,1-2H3 CH$LINK: CAS 87237-48-7 CH$LINK: INCHIKEY MIJLZGZLQLAQCM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004677; Organic compounds; Benzenoids; Benzene and substituted derivatives; 2-phenoxypropionic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093764.txt b/BAFG/MSBNK-BAFG-CSL2311093764.txt index fcb977ef64d..391d277c92a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093764.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093764.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOCCOC(=O)C(C)Oc1ccc(Oc2ncc(cc2Cl)C(F)(F)F)cc1 CH$IUPAC: InChI=1S/C19H19ClF3NO5/c1-3-26-8-9-27-18(25)12(2)28-14-4-6-15(7-5-14)29-17-16(20)10-13(11-24-17)19(21,22)23/h4-7,10-12H,3,8-9H2,1-2H3 CH$LINK: CAS 87237-48-7 CH$LINK: INCHIKEY MIJLZGZLQLAQCM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004677; Organic compounds; Benzenoids; Benzene and substituted derivatives; 2-phenoxypropionic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093765.txt b/BAFG/MSBNK-BAFG-CSL2311093765.txt index d09910e1f93..92df45b070e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093765.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093765.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOCCOC(=O)C(C)Oc1ccc(Oc2ncc(cc2Cl)C(F)(F)F)cc1 CH$IUPAC: InChI=1S/C19H19ClF3NO5/c1-3-26-8-9-27-18(25)12(2)28-14-4-6-15(7-5-14)29-17-16(20)10-13(11-24-17)19(21,22)23/h4-7,10-12H,3,8-9H2,1-2H3 CH$LINK: CAS 87237-48-7 CH$LINK: INCHIKEY MIJLZGZLQLAQCM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004677; Organic compounds; Benzenoids; Benzene and substituted derivatives; 2-phenoxypropionic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093766.txt b/BAFG/MSBNK-BAFG-CSL2311093766.txt index 50d2417521e..6daa84390d1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093766.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093766.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOCCOC(=O)C(C)Oc1ccc(Oc2ncc(cc2Cl)C(F)(F)F)cc1 CH$IUPAC: InChI=1S/C19H19ClF3NO5/c1-3-26-8-9-27-18(25)12(2)28-14-4-6-15(7-5-14)29-17-16(20)10-13(11-24-17)19(21,22)23/h4-7,10-12H,3,8-9H2,1-2H3 CH$LINK: CAS 87237-48-7 CH$LINK: INCHIKEY MIJLZGZLQLAQCM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004677; Organic compounds; Benzenoids; Benzene and substituted derivatives; 2-phenoxypropionic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093767.txt b/BAFG/MSBNK-BAFG-CSL2311093767.txt index 17c8dbe2874..0013c647d37 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093767.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093767.txt @@ -15,6 +15,7 @@ CH$SMILES: c1ccc2c(c1)c(=O)c3cccc(c3[nH]2)C(=O)O CH$IUPAC: InChI=1S/C14H9NO3/c16-13-8-4-1-2-7-11(8)15-12-9(13)5-3-6-10(12)14(17)18/h1-7H,(H,15,16)(H,17,18) CH$LINK: CAS 24782-64-7 CH$LINK: INCHIKEY BATAOFZEDHPRTM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001908; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Benzoquinolines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093768.txt b/BAFG/MSBNK-BAFG-CSL2311093768.txt index 759c1c73853..35134c9bbb7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093768.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093768.txt @@ -15,6 +15,7 @@ CH$SMILES: c1ccc2c(c1)c(=O)c3cccc(c3[nH]2)C(=O)O CH$IUPAC: InChI=1S/C14H9NO3/c16-13-8-4-1-2-7-11(8)15-12-9(13)5-3-6-10(12)14(17)18/h1-7H,(H,15,16)(H,17,18) CH$LINK: CAS 24782-64-7 CH$LINK: INCHIKEY BATAOFZEDHPRTM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001908; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Benzoquinolines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093769.txt b/BAFG/MSBNK-BAFG-CSL2311093769.txt index 4e4b6717705..f98bf4324f1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093769.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093769.txt @@ -15,6 +15,7 @@ CH$SMILES: c1ccc2c(c1)c(=O)c3cccc(c3[nH]2)C(=O)O CH$IUPAC: InChI=1S/C14H9NO3/c16-13-8-4-1-2-7-11(8)15-12-9(13)5-3-6-10(12)14(17)18/h1-7H,(H,15,16)(H,17,18) CH$LINK: CAS 24782-64-7 CH$LINK: INCHIKEY BATAOFZEDHPRTM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001908; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Benzoquinolines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109377.txt b/BAFG/MSBNK-BAFG-CSL231109377.txt index 4d671e3041b..da89b283f22 100644 --- a/BAFG/MSBNK-BAFG-CSL231109377.txt +++ b/BAFG/MSBNK-BAFG-CSL231109377.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)OCC[N+](C)(C)C CH$IUPAC: InChI=1S/C7H16NO2/c1-7(9)10-6-5-8(2,3)4/h5-6H2,1-4H3/q+1 CH$LINK: CAS 60-31-1 CH$LINK: INCHIKEY OIPILFWXSMYKGL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093770.txt b/BAFG/MSBNK-BAFG-CSL2311093770.txt index 56215215e9d..0846a04654b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093770.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093770.txt @@ -15,6 +15,7 @@ CH$SMILES: c1ccc2c(c1)c(=O)c3cccc(c3[nH]2)C(=O)O CH$IUPAC: InChI=1S/C14H9NO3/c16-13-8-4-1-2-7-11(8)15-12-9(13)5-3-6-10(12)14(17)18/h1-7H,(H,15,16)(H,17,18) CH$LINK: CAS 24782-64-7 CH$LINK: INCHIKEY BATAOFZEDHPRTM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001908; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Benzoquinolines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093771.txt b/BAFG/MSBNK-BAFG-CSL2311093771.txt index 9b8c6331628..4fe30f6b3c8 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093771.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093771.txt @@ -15,6 +15,7 @@ CH$SMILES: c1ccc2c(c1)c(=O)c3cccc(c3[nH]2)C(=O)O CH$IUPAC: InChI=1S/C14H9NO3/c16-13-8-4-1-2-7-11(8)15-12-9(13)5-3-6-10(12)14(17)18/h1-7H,(H,15,16)(H,17,18) CH$LINK: CAS 24782-64-7 CH$LINK: INCHIKEY BATAOFZEDHPRTM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001908; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Benzoquinolines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093772.txt b/BAFG/MSBNK-BAFG-CSL2311093772.txt index 9f07c57f58f..aeddb93741a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093772.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093772.txt @@ -15,6 +15,7 @@ CH$SMILES: c1ccc2c(c1)c(=O)c3cccc(c3[nH]2)C(=O)O CH$IUPAC: InChI=1S/C14H9NO3/c16-13-8-4-1-2-7-11(8)15-12-9(13)5-3-6-10(12)14(17)18/h1-7H,(H,15,16)(H,17,18) CH$LINK: CAS 24782-64-7 CH$LINK: INCHIKEY BATAOFZEDHPRTM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001908; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Benzoquinolines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093773.txt b/BAFG/MSBNK-BAFG-CSL2311093773.txt index 249e296810f..504b84a33b2 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093773.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093773.txt @@ -15,6 +15,7 @@ CH$SMILES: c1ccc2c(c1)c(=O)c3cccc(c3[nH]2)C(=O)O CH$IUPAC: InChI=1S/C14H9NO3/c16-13-8-4-1-2-7-11(8)15-12-9(13)5-3-6-10(12)14(17)18/h1-7H,(H,15,16)(H,17,18) CH$LINK: CAS 24782-64-7 CH$LINK: INCHIKEY BATAOFZEDHPRTM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001908; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Benzoquinolines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093774.txt b/BAFG/MSBNK-BAFG-CSL2311093774.txt index 6cbcc9f8d23..06e17e51a18 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093774.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093774.txt @@ -15,6 +15,7 @@ CH$SMILES: c1ccc2c(c1)c(=O)c3cccc(c3[nH]2)C(=O)O CH$IUPAC: InChI=1S/C14H9NO3/c16-13-8-4-1-2-7-11(8)15-12-9(13)5-3-6-10(12)14(17)18/h1-7H,(H,15,16)(H,17,18) CH$LINK: CAS 24782-64-7 CH$LINK: INCHIKEY BATAOFZEDHPRTM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001908; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Benzoquinolines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093775.txt b/BAFG/MSBNK-BAFG-CSL2311093775.txt index 1333e082c68..e382d43642d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093775.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093775.txt @@ -15,6 +15,7 @@ CH$SMILES: c1ccc2c(c1)c(=O)c3cccc(c3[nH]2)C(=O)O CH$IUPAC: InChI=1S/C14H9NO3/c16-13-8-4-1-2-7-11(8)15-12-9(13)5-3-6-10(12)14(17)18/h1-7H,(H,15,16)(H,17,18) CH$LINK: CAS 24782-64-7 CH$LINK: INCHIKEY BATAOFZEDHPRTM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001908; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Benzoquinolines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093776.txt b/BAFG/MSBNK-BAFG-CSL2311093776.txt index 8d6333c1f58..94082159a40 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093776.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093776.txt @@ -15,6 +15,7 @@ CH$SMILES: c1ccc2c(c1)c(=O)c3cccc(c3[nH]2)C(=O)O CH$IUPAC: InChI=1S/C14H9NO3/c16-13-8-4-1-2-7-11(8)15-12-9(13)5-3-6-10(12)14(17)18/h1-7H,(H,15,16)(H,17,18) CH$LINK: CAS 24782-64-7 CH$LINK: INCHIKEY BATAOFZEDHPRTM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001908; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Benzoquinolines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093777.txt b/BAFG/MSBNK-BAFG-CSL2311093777.txt index 53392c1ecec..d2d082c3dde 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093777.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093777.txt @@ -15,6 +15,7 @@ CH$SMILES: c1ccc2c(c1)c(=O)c3cccc(c3[nH]2)C(=O)O CH$IUPAC: InChI=1S/C14H9NO3/c16-13-8-4-1-2-7-11(8)15-12-9(13)5-3-6-10(12)14(17)18/h1-7H,(H,15,16)(H,17,18) CH$LINK: CAS 24782-64-7 CH$LINK: INCHIKEY BATAOFZEDHPRTM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001908; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Benzoquinolines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093778.txt b/BAFG/MSBNK-BAFG-CSL2311093778.txt index f2e986e4cab..b0d2cb6a4af 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093778.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093778.txt @@ -15,6 +15,7 @@ CH$SMILES: c1ccc2c(c1)c(=O)c3cccc(c3[nH]2)C(=O)O CH$IUPAC: InChI=1S/C14H9NO3/c16-13-8-4-1-2-7-11(8)15-12-9(13)5-3-6-10(12)14(17)18/h1-7H,(H,15,16)(H,17,18) CH$LINK: CAS 24782-64-7 CH$LINK: INCHIKEY BATAOFZEDHPRTM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001908; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Benzoquinolines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093779.txt b/BAFG/MSBNK-BAFG-CSL2311093779.txt index c48971f7082..36a35ea4d20 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093779.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093779.txt @@ -15,6 +15,7 @@ CH$SMILES: c1ccc2c(c1)c(=O)c3cccc(c3[nH]2)C(=O)O CH$IUPAC: InChI=1S/C14H9NO3/c16-13-8-4-1-2-7-11(8)15-12-9(13)5-3-6-10(12)14(17)18/h1-7H,(H,15,16)(H,17,18) CH$LINK: CAS 24782-64-7 CH$LINK: INCHIKEY BATAOFZEDHPRTM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001908; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Benzoquinolines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109378.txt b/BAFG/MSBNK-BAFG-CSL231109378.txt index 77b312b6317..605c7c44bf9 100644 --- a/BAFG/MSBNK-BAFG-CSL231109378.txt +++ b/BAFG/MSBNK-BAFG-CSL231109378.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)OCC[N+](C)(C)C CH$IUPAC: InChI=1S/C7H16NO2/c1-7(9)10-6-5-8(2,3)4/h5-6H2,1-4H3/q+1 CH$LINK: CAS 60-31-1 CH$LINK: INCHIKEY OIPILFWXSMYKGL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093780.txt b/BAFG/MSBNK-BAFG-CSL2311093780.txt index fea5ec48ffc..c58d3a57a0e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093780.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093780.txt @@ -15,6 +15,7 @@ CH$SMILES: c1ccc2c(c1)c(=O)c3cccc(c3[nH]2)C(=O)O CH$IUPAC: InChI=1S/C14H9NO3/c16-13-8-4-1-2-7-11(8)15-12-9(13)5-3-6-10(12)14(17)18/h1-7H,(H,15,16)(H,17,18) CH$LINK: CAS 24782-64-7 CH$LINK: INCHIKEY BATAOFZEDHPRTM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001908; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Benzoquinolines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093781.txt b/BAFG/MSBNK-BAFG-CSL2311093781.txt index 097cc764f60..208dcb0ce62 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093781.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093781.txt @@ -15,6 +15,7 @@ CH$SMILES: c1ccc2c(c1)c(=O)c3cccc(c3[nH]2)C(=O)O CH$IUPAC: InChI=1S/C14H9NO3/c16-13-8-4-1-2-7-11(8)15-12-9(13)5-3-6-10(12)14(17)18/h1-7H,(H,15,16)(H,17,18) CH$LINK: CAS 24782-64-7 CH$LINK: INCHIKEY BATAOFZEDHPRTM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001908; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Benzoquinolines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093782.txt b/BAFG/MSBNK-BAFG-CSL2311093782.txt index c63e29f72dc..2aa9a8d725d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093782.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093782.txt @@ -15,6 +15,7 @@ CH$SMILES: c1ccc2c(c1)c(=O)c3cccc(c3[nH]2)C(=O)O CH$IUPAC: InChI=1S/C14H9NO3/c16-13-8-4-1-2-7-11(8)15-12-9(13)5-3-6-10(12)14(17)18/h1-7H,(H,15,16)(H,17,18) CH$LINK: CAS 24782-64-7 CH$LINK: INCHIKEY BATAOFZEDHPRTM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001908; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Benzoquinolines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093783.txt b/BAFG/MSBNK-BAFG-CSL2311093783.txt index 3ce8970ba86..da10cc5ffd1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093783.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093783.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@@H](C(=O)N1CCC[C@H]1C(=O)O)N[C@@H](CCC2=CC=CC=C2)C(=O)O CH$IUPAC: InChI=1S/C18H24N2O5/c1-12(16(21)20-11-5-8-15(20)18(24)25)19-14(17(22)23)10-9-13-6-3-2-4-7-13/h2-4,6-7,12,14-15,19H,5,8-11H2,1H3,(H,22,23)(H,24,25)/t12-,14-,15-/m0/s1 CH$LINK: CAS 76420-72-9 CH$LINK: INCHIKEY LZFZMUMEGBBDTC-QEJZJMRPSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093784.txt b/BAFG/MSBNK-BAFG-CSL2311093784.txt index 4fc948e7019..cfb45fe5b9d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093784.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093784.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@@H](C(=O)N1CCC[C@H]1C(=O)O)N[C@@H](CCC2=CC=CC=C2)C(=O)O CH$IUPAC: InChI=1S/C18H24N2O5/c1-12(16(21)20-11-5-8-15(20)18(24)25)19-14(17(22)23)10-9-13-6-3-2-4-7-13/h2-4,6-7,12,14-15,19H,5,8-11H2,1H3,(H,22,23)(H,24,25)/t12-,14-,15-/m0/s1 CH$LINK: CAS 76420-72-9 CH$LINK: INCHIKEY LZFZMUMEGBBDTC-QEJZJMRPSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093785.txt b/BAFG/MSBNK-BAFG-CSL2311093785.txt index 233d42a212c..c8b7a9e3e3e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093785.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093785.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@@H](C(=O)N1CCC[C@H]1C(=O)O)N[C@@H](CCC2=CC=CC=C2)C(=O)O CH$IUPAC: InChI=1S/C18H24N2O5/c1-12(16(21)20-11-5-8-15(20)18(24)25)19-14(17(22)23)10-9-13-6-3-2-4-7-13/h2-4,6-7,12,14-15,19H,5,8-11H2,1H3,(H,22,23)(H,24,25)/t12-,14-,15-/m0/s1 CH$LINK: CAS 76420-72-9 CH$LINK: INCHIKEY LZFZMUMEGBBDTC-QEJZJMRPSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093786.txt b/BAFG/MSBNK-BAFG-CSL2311093786.txt index 005dbe4fb6f..35ec7638daa 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093786.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093786.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@@H](C(=O)N1CCC[C@H]1C(=O)O)N[C@@H](CCC2=CC=CC=C2)C(=O)O CH$IUPAC: InChI=1S/C18H24N2O5/c1-12(16(21)20-11-5-8-15(20)18(24)25)19-14(17(22)23)10-9-13-6-3-2-4-7-13/h2-4,6-7,12,14-15,19H,5,8-11H2,1H3,(H,22,23)(H,24,25)/t12-,14-,15-/m0/s1 CH$LINK: CAS 76420-72-9 CH$LINK: INCHIKEY LZFZMUMEGBBDTC-QEJZJMRPSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093787.txt b/BAFG/MSBNK-BAFG-CSL2311093787.txt index 01b6e6a8e5c..ec844be359d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093787.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093787.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@@H](C(=O)N1CCC[C@H]1C(=O)O)N[C@@H](CCC2=CC=CC=C2)C(=O)O CH$IUPAC: InChI=1S/C18H24N2O5/c1-12(16(21)20-11-5-8-15(20)18(24)25)19-14(17(22)23)10-9-13-6-3-2-4-7-13/h2-4,6-7,12,14-15,19H,5,8-11H2,1H3,(H,22,23)(H,24,25)/t12-,14-,15-/m0/s1 CH$LINK: CAS 76420-72-9 CH$LINK: INCHIKEY LZFZMUMEGBBDTC-QEJZJMRPSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093788.txt b/BAFG/MSBNK-BAFG-CSL2311093788.txt index f7333d5994d..623c529997f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093788.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093788.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@@H](C(=O)N1CCC[C@H]1C(=O)O)N[C@@H](CCC2=CC=CC=C2)C(=O)O CH$IUPAC: InChI=1S/C18H24N2O5/c1-12(16(21)20-11-5-8-15(20)18(24)25)19-14(17(22)23)10-9-13-6-3-2-4-7-13/h2-4,6-7,12,14-15,19H,5,8-11H2,1H3,(H,22,23)(H,24,25)/t12-,14-,15-/m0/s1 CH$LINK: CAS 76420-72-9 CH$LINK: INCHIKEY LZFZMUMEGBBDTC-QEJZJMRPSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093789.txt b/BAFG/MSBNK-BAFG-CSL2311093789.txt index a853344d521..7618c78d3ac 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093789.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093789.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@@H](C(=O)N1CCC[C@H]1C(=O)O)N[C@@H](CCC2=CC=CC=C2)C(=O)O CH$IUPAC: InChI=1S/C18H24N2O5/c1-12(16(21)20-11-5-8-15(20)18(24)25)19-14(17(22)23)10-9-13-6-3-2-4-7-13/h2-4,6-7,12,14-15,19H,5,8-11H2,1H3,(H,22,23)(H,24,25)/t12-,14-,15-/m0/s1 CH$LINK: CAS 76420-72-9 CH$LINK: INCHIKEY LZFZMUMEGBBDTC-QEJZJMRPSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109379.txt b/BAFG/MSBNK-BAFG-CSL231109379.txt index ac0f4299321..935ec2987b8 100644 --- a/BAFG/MSBNK-BAFG-CSL231109379.txt +++ b/BAFG/MSBNK-BAFG-CSL231109379.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)OCC[N+](C)(C)C CH$IUPAC: InChI=1S/C7H16NO2/c1-7(9)10-6-5-8(2,3)4/h5-6H2,1-4H3/q+1 CH$LINK: CAS 60-31-1 CH$LINK: INCHIKEY OIPILFWXSMYKGL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093790.txt b/BAFG/MSBNK-BAFG-CSL2311093790.txt index 6056183086c..a75dcb1c108 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093790.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093790.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@@H](C(=O)N1CCC[C@H]1C(=O)O)N[C@@H](CCC2=CC=CC=C2)C(=O)O CH$IUPAC: InChI=1S/C18H24N2O5/c1-12(16(21)20-11-5-8-15(20)18(24)25)19-14(17(22)23)10-9-13-6-3-2-4-7-13/h2-4,6-7,12,14-15,19H,5,8-11H2,1H3,(H,22,23)(H,24,25)/t12-,14-,15-/m0/s1 CH$LINK: CAS 76420-72-9 CH$LINK: INCHIKEY LZFZMUMEGBBDTC-QEJZJMRPSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093791.txt b/BAFG/MSBNK-BAFG-CSL2311093791.txt index 73a5fc50fdd..cdefa4e66a8 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093791.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093791.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@@H](C(=O)N1CCC[C@H]1C(=O)O)N[C@@H](CCC2=CC=CC=C2)C(=O)O CH$IUPAC: InChI=1S/C18H24N2O5/c1-12(16(21)20-11-5-8-15(20)18(24)25)19-14(17(22)23)10-9-13-6-3-2-4-7-13/h2-4,6-7,12,14-15,19H,5,8-11H2,1H3,(H,22,23)(H,24,25)/t12-,14-,15-/m0/s1 CH$LINK: CAS 76420-72-9 CH$LINK: INCHIKEY LZFZMUMEGBBDTC-QEJZJMRPSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093792.txt b/BAFG/MSBNK-BAFG-CSL2311093792.txt index 1e2b1b69bb2..e4a8980869d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093792.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093792.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@@H](C(=O)N1CCC[C@H]1C(=O)O)N[C@@H](CCC2=CC=CC=C2)C(=O)O CH$IUPAC: InChI=1S/C18H24N2O5/c1-12(16(21)20-11-5-8-15(20)18(24)25)19-14(17(22)23)10-9-13-6-3-2-4-7-13/h2-4,6-7,12,14-15,19H,5,8-11H2,1H3,(H,22,23)(H,24,25)/t12-,14-,15-/m0/s1 CH$LINK: CAS 76420-72-9 CH$LINK: INCHIKEY LZFZMUMEGBBDTC-QEJZJMRPSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093793.txt b/BAFG/MSBNK-BAFG-CSL2311093793.txt index c60af2469a2..6eae399c209 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093793.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093793.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@@H](C(=O)N1CCC[C@H]1C(=O)O)N[C@@H](CCC2=CC=CC=C2)C(=O)O CH$IUPAC: InChI=1S/C18H24N2O5/c1-12(16(21)20-11-5-8-15(20)18(24)25)19-14(17(22)23)10-9-13-6-3-2-4-7-13/h2-4,6-7,12,14-15,19H,5,8-11H2,1H3,(H,22,23)(H,24,25)/t12-,14-,15-/m0/s1 CH$LINK: CAS 76420-72-9 CH$LINK: INCHIKEY LZFZMUMEGBBDTC-QEJZJMRPSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093794.txt b/BAFG/MSBNK-BAFG-CSL2311093794.txt index 6b6aa225d6d..5cd2eacd140 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093794.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093794.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@@H](C(=O)N1CCC[C@H]1C(=O)O)N[C@@H](CCC2=CC=CC=C2)C(=O)O CH$IUPAC: InChI=1S/C18H24N2O5/c1-12(16(21)20-11-5-8-15(20)18(24)25)19-14(17(22)23)10-9-13-6-3-2-4-7-13/h2-4,6-7,12,14-15,19H,5,8-11H2,1H3,(H,22,23)(H,24,25)/t12-,14-,15-/m0/s1 CH$LINK: CAS 76420-72-9 CH$LINK: INCHIKEY LZFZMUMEGBBDTC-QEJZJMRPSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093795.txt b/BAFG/MSBNK-BAFG-CSL2311093795.txt index bdaa904b926..9f53fbd415a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093795.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093795.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@@H](C(=O)N1CCC[C@H]1C(=O)O)N[C@@H](CCC2=CC=CC=C2)C(=O)O CH$IUPAC: InChI=1S/C18H24N2O5/c1-12(16(21)20-11-5-8-15(20)18(24)25)19-14(17(22)23)10-9-13-6-3-2-4-7-13/h2-4,6-7,12,14-15,19H,5,8-11H2,1H3,(H,22,23)(H,24,25)/t12-,14-,15-/m0/s1 CH$LINK: CAS 76420-72-9 CH$LINK: INCHIKEY LZFZMUMEGBBDTC-QEJZJMRPSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093796.txt b/BAFG/MSBNK-BAFG-CSL2311093796.txt index a8a7f84772b..72b7f4fe9cc 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093796.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093796.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@@H](C(=O)N1CCC[C@H]1C(=O)O)N[C@@H](CCC2=CC=CC=C2)C(=O)O CH$IUPAC: InChI=1S/C18H24N2O5/c1-12(16(21)20-11-5-8-15(20)18(24)25)19-14(17(22)23)10-9-13-6-3-2-4-7-13/h2-4,6-7,12,14-15,19H,5,8-11H2,1H3,(H,22,23)(H,24,25)/t12-,14-,15-/m0/s1 CH$LINK: CAS 76420-72-9 CH$LINK: INCHIKEY LZFZMUMEGBBDTC-QEJZJMRPSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093797.txt b/BAFG/MSBNK-BAFG-CSL2311093797.txt index 7d3e3cf50c4..2d6ecc9150c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093797.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093797.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@@H](C(=O)N1CCC[C@H]1C(=O)O)N[C@@H](CCC2=CC=CC=C2)C(=O)O CH$IUPAC: InChI=1S/C18H24N2O5/c1-12(16(21)20-11-5-8-15(20)18(24)25)19-14(17(22)23)10-9-13-6-3-2-4-7-13/h2-4,6-7,12,14-15,19H,5,8-11H2,1H3,(H,22,23)(H,24,25)/t12-,14-,15-/m0/s1 CH$LINK: CAS 76420-72-9 CH$LINK: INCHIKEY LZFZMUMEGBBDTC-QEJZJMRPSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093798.txt b/BAFG/MSBNK-BAFG-CSL2311093798.txt index 528437a1983..33f752736b2 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093798.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093798.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@@H](C(=O)N1CCC[C@H]1C(=O)O)N[C@@H](CCC2=CC=CC=C2)C(=O)O CH$IUPAC: InChI=1S/C18H24N2O5/c1-12(16(21)20-11-5-8-15(20)18(24)25)19-14(17(22)23)10-9-13-6-3-2-4-7-13/h2-4,6-7,12,14-15,19H,5,8-11H2,1H3,(H,22,23)(H,24,25)/t12-,14-,15-/m0/s1 CH$LINK: CAS 76420-72-9 CH$LINK: INCHIKEY LZFZMUMEGBBDTC-QEJZJMRPSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093799.txt b/BAFG/MSBNK-BAFG-CSL2311093799.txt index bfa7dc264ff..6cda2fe9239 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093799.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093799.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc(c(O)c1)C(=O)c2ccccc2 CH$IUPAC: InChI=1S/C14H12O3/c1-17-11-7-8-12(13(15)9-11)14(16)10-5-3-2-4-6-10/h2-9,15H,1H3 CH$LINK: CAS 131-57-7 CH$LINK: INCHIKEY DXGLGDHPHMLXJC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23110938.txt b/BAFG/MSBNK-BAFG-CSL23110938.txt index acc9036abba..9c99ab689f4 100644 --- a/BAFG/MSBNK-BAFG-CSL23110938.txt +++ b/BAFG/MSBNK-BAFG-CSL23110938.txt @@ -15,6 +15,7 @@ CH$SMILES: C[N+](C)(C)Cc1ccc(cc1)C=C CH$IUPAC: InChI=1S/C12H18N/c1-5-11-6-8-12(9-7-11)10-13(2,3)4/h5-9H,1,10H2,2-4H3/q+1 CH$LINK: CAS 46231-82-7 CH$LINK: INCHIKEY WIKAJTNLVCYEQJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109380.txt b/BAFG/MSBNK-BAFG-CSL231109380.txt index fc77b2de3b5..8de80e2def9 100644 --- a/BAFG/MSBNK-BAFG-CSL231109380.txt +++ b/BAFG/MSBNK-BAFG-CSL231109380.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)OCC[N+](C)(C)C CH$IUPAC: InChI=1S/C7H16NO2/c1-7(9)10-6-5-8(2,3)4/h5-6H2,1-4H3/q+1 CH$LINK: CAS 60-31-1 CH$LINK: INCHIKEY OIPILFWXSMYKGL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093800.txt b/BAFG/MSBNK-BAFG-CSL2311093800.txt index bb5683ef4c7..f661da18c3c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093800.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093800.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc(c(O)c1)C(=O)c2ccccc2 CH$IUPAC: InChI=1S/C14H12O3/c1-17-11-7-8-12(13(15)9-11)14(16)10-5-3-2-4-6-10/h2-9,15H,1H3 CH$LINK: CAS 131-57-7 CH$LINK: INCHIKEY DXGLGDHPHMLXJC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093801.txt b/BAFG/MSBNK-BAFG-CSL2311093801.txt index dde941e7262..01620301b9f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093801.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093801.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc(c(O)c1)C(=O)c2ccccc2 CH$IUPAC: InChI=1S/C14H12O3/c1-17-11-7-8-12(13(15)9-11)14(16)10-5-3-2-4-6-10/h2-9,15H,1H3 CH$LINK: CAS 131-57-7 CH$LINK: INCHIKEY DXGLGDHPHMLXJC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093802.txt b/BAFG/MSBNK-BAFG-CSL2311093802.txt index 0451d25d30a..dab279a6e46 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093802.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093802.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc(c(O)c1)C(=O)c2ccccc2 CH$IUPAC: InChI=1S/C14H12O3/c1-17-11-7-8-12(13(15)9-11)14(16)10-5-3-2-4-6-10/h2-9,15H,1H3 CH$LINK: CAS 131-57-7 CH$LINK: INCHIKEY DXGLGDHPHMLXJC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093803.txt b/BAFG/MSBNK-BAFG-CSL2311093803.txt index db1d02dcab6..0165957260b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093803.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093803.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc(c(O)c1)C(=O)c2ccccc2 CH$IUPAC: InChI=1S/C14H12O3/c1-17-11-7-8-12(13(15)9-11)14(16)10-5-3-2-4-6-10/h2-9,15H,1H3 CH$LINK: CAS 131-57-7 CH$LINK: INCHIKEY DXGLGDHPHMLXJC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093804.txt b/BAFG/MSBNK-BAFG-CSL2311093804.txt index 37bdb57361f..06d9e5fbf5d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093804.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093804.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc(c(O)c1)C(=O)c2ccccc2 CH$IUPAC: InChI=1S/C14H12O3/c1-17-11-7-8-12(13(15)9-11)14(16)10-5-3-2-4-6-10/h2-9,15H,1H3 CH$LINK: CAS 131-57-7 CH$LINK: INCHIKEY DXGLGDHPHMLXJC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093805.txt b/BAFG/MSBNK-BAFG-CSL2311093805.txt index aa7cc030feb..c743f8a756c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093805.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093805.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc(c(O)c1)C(=O)c2ccccc2 CH$IUPAC: InChI=1S/C14H12O3/c1-17-11-7-8-12(13(15)9-11)14(16)10-5-3-2-4-6-10/h2-9,15H,1H3 CH$LINK: CAS 131-57-7 CH$LINK: INCHIKEY DXGLGDHPHMLXJC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093806.txt b/BAFG/MSBNK-BAFG-CSL2311093806.txt index 82741d5c8fd..a601d72370a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093806.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093806.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc(c(O)c1)C(=O)c2ccccc2 CH$IUPAC: InChI=1S/C14H12O3/c1-17-11-7-8-12(13(15)9-11)14(16)10-5-3-2-4-6-10/h2-9,15H,1H3 CH$LINK: CAS 131-57-7 CH$LINK: INCHIKEY DXGLGDHPHMLXJC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093807.txt b/BAFG/MSBNK-BAFG-CSL2311093807.txt index 6c9185ba581..c8cc70bd960 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093807.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093807.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc(c(O)c1)C(=O)c2ccccc2 CH$IUPAC: InChI=1S/C14H12O3/c1-17-11-7-8-12(13(15)9-11)14(16)10-5-3-2-4-6-10/h2-9,15H,1H3 CH$LINK: CAS 131-57-7 CH$LINK: INCHIKEY DXGLGDHPHMLXJC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093808.txt b/BAFG/MSBNK-BAFG-CSL2311093808.txt index e76f8d6fa99..ff0067acd78 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093808.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093808.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc(c(O)c1)C(=O)c2ccccc2 CH$IUPAC: InChI=1S/C14H12O3/c1-17-11-7-8-12(13(15)9-11)14(16)10-5-3-2-4-6-10/h2-9,15H,1H3 CH$LINK: CAS 131-57-7 CH$LINK: INCHIKEY DXGLGDHPHMLXJC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093809.txt b/BAFG/MSBNK-BAFG-CSL2311093809.txt index f4664814bea..489e6eaa8a7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093809.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093809.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc(c(O)c1)C(=O)c2ccccc2 CH$IUPAC: InChI=1S/C14H12O3/c1-17-11-7-8-12(13(15)9-11)14(16)10-5-3-2-4-6-10/h2-9,15H,1H3 CH$LINK: CAS 131-57-7 CH$LINK: INCHIKEY DXGLGDHPHMLXJC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109381.txt b/BAFG/MSBNK-BAFG-CSL231109381.txt index 0dcf5ac1ed5..fe23f5bc2bb 100644 --- a/BAFG/MSBNK-BAFG-CSL231109381.txt +++ b/BAFG/MSBNK-BAFG-CSL231109381.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)OCC[N+](C)(C)C CH$IUPAC: InChI=1S/C7H16NO2/c1-7(9)10-6-5-8(2,3)4/h5-6H2,1-4H3/q+1 CH$LINK: CAS 60-31-1 CH$LINK: INCHIKEY OIPILFWXSMYKGL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093810.txt b/BAFG/MSBNK-BAFG-CSL2311093810.txt index b8e69070d86..c428c499290 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093810.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093810.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc(c(O)c1)C(=O)c2ccccc2 CH$IUPAC: InChI=1S/C14H12O3/c1-17-11-7-8-12(13(15)9-11)14(16)10-5-3-2-4-6-10/h2-9,15H,1H3 CH$LINK: CAS 131-57-7 CH$LINK: INCHIKEY DXGLGDHPHMLXJC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093811.txt b/BAFG/MSBNK-BAFG-CSL2311093811.txt index 4b45f82a03e..0aa8ef8ce0c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093811.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093811.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc(c(O)c1)C(=O)c2ccccc2 CH$IUPAC: InChI=1S/C14H12O3/c1-17-11-7-8-12(13(15)9-11)14(16)10-5-3-2-4-6-10/h2-9,15H,1H3 CH$LINK: CAS 131-57-7 CH$LINK: INCHIKEY DXGLGDHPHMLXJC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093812.txt b/BAFG/MSBNK-BAFG-CSL2311093812.txt index 4bb52ee12e6..402cab79763 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093812.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093812.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc(c(O)c1)C(=O)c2ccccc2 CH$IUPAC: InChI=1S/C14H12O3/c1-17-11-7-8-12(13(15)9-11)14(16)10-5-3-2-4-6-10/h2-9,15H,1H3 CH$LINK: CAS 131-57-7 CH$LINK: INCHIKEY DXGLGDHPHMLXJC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093813.txt b/BAFG/MSBNK-BAFG-CSL2311093813.txt index a1cf9a1d368..d970b7cd0ae 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093813.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093813.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc(c(O)c1)C(=O)c2ccccc2 CH$IUPAC: InChI=1S/C14H12O3/c1-17-11-7-8-12(13(15)9-11)14(16)10-5-3-2-4-6-10/h2-9,15H,1H3 CH$LINK: CAS 131-57-7 CH$LINK: INCHIKEY DXGLGDHPHMLXJC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093814.txt b/BAFG/MSBNK-BAFG-CSL2311093814.txt index b03e415d4df..12970b7cb8a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093814.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093814.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc(c(O)c1)C(=O)c2ccccc2 CH$IUPAC: InChI=1S/C14H12O3/c1-17-11-7-8-12(13(15)9-11)14(16)10-5-3-2-4-6-10/h2-9,15H,1H3 CH$LINK: CAS 131-57-7 CH$LINK: INCHIKEY DXGLGDHPHMLXJC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093815.txt b/BAFG/MSBNK-BAFG-CSL2311093815.txt index c5f860149ea..6d2ddccbe27 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093815.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093815.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(CCC(=O)c2c(O)cc(O)cc2O)cc1 CH$IUPAC: InChI=1S/C15H14O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-2,4-5,7-8,16-17,19-20H,3,6H2 CH$LINK: CAS 60-82-2 CH$LINK: INCHIKEY VGEREEWJJVICBM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001630; Organic compounds; Phenylpropanoids and polyketides; Linear 1,3-diarylpropanoids; Chalcones and dihydrochalcones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093816.txt b/BAFG/MSBNK-BAFG-CSL2311093816.txt index 37dea846c18..9cc8d71b379 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093816.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093816.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(CCC(=O)c2c(O)cc(O)cc2O)cc1 CH$IUPAC: InChI=1S/C15H14O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-2,4-5,7-8,16-17,19-20H,3,6H2 CH$LINK: CAS 60-82-2 CH$LINK: INCHIKEY VGEREEWJJVICBM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001630; Organic compounds; Phenylpropanoids and polyketides; Linear 1,3-diarylpropanoids; Chalcones and dihydrochalcones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093817.txt b/BAFG/MSBNK-BAFG-CSL2311093817.txt index ed6ee6ab36b..ce7e96a2efa 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093817.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093817.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(CCC(=O)c2c(O)cc(O)cc2O)cc1 CH$IUPAC: InChI=1S/C15H14O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-2,4-5,7-8,16-17,19-20H,3,6H2 CH$LINK: CAS 60-82-2 CH$LINK: INCHIKEY VGEREEWJJVICBM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001630; Organic compounds; Phenylpropanoids and polyketides; Linear 1,3-diarylpropanoids; Chalcones and dihydrochalcones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093818.txt b/BAFG/MSBNK-BAFG-CSL2311093818.txt index 42ed7478900..b17304350d7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093818.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093818.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(CCC(=O)c2c(O)cc(O)cc2O)cc1 CH$IUPAC: InChI=1S/C15H14O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-2,4-5,7-8,16-17,19-20H,3,6H2 CH$LINK: CAS 60-82-2 CH$LINK: INCHIKEY VGEREEWJJVICBM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001630; Organic compounds; Phenylpropanoids and polyketides; Linear 1,3-diarylpropanoids; Chalcones and dihydrochalcones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093819.txt b/BAFG/MSBNK-BAFG-CSL2311093819.txt index 5ef3da5aeaf..535beca50f1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093819.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093819.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(CCC(=O)c2c(O)cc(O)cc2O)cc1 CH$IUPAC: InChI=1S/C15H14O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-2,4-5,7-8,16-17,19-20H,3,6H2 CH$LINK: CAS 60-82-2 CH$LINK: INCHIKEY VGEREEWJJVICBM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001630; Organic compounds; Phenylpropanoids and polyketides; Linear 1,3-diarylpropanoids; Chalcones and dihydrochalcones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109382.txt b/BAFG/MSBNK-BAFG-CSL231109382.txt index 62d3ac5e031..0eec46421a5 100644 --- a/BAFG/MSBNK-BAFG-CSL231109382.txt +++ b/BAFG/MSBNK-BAFG-CSL231109382.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)OCC[N+](C)(C)C CH$IUPAC: InChI=1S/C7H16NO2/c1-7(9)10-6-5-8(2,3)4/h5-6H2,1-4H3/q+1 CH$LINK: CAS 60-31-1 CH$LINK: INCHIKEY OIPILFWXSMYKGL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093820.txt b/BAFG/MSBNK-BAFG-CSL2311093820.txt index 57a6fb7646b..71d67485200 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093820.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093820.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(CCC(=O)c2c(O)cc(O)cc2O)cc1 CH$IUPAC: InChI=1S/C15H14O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-2,4-5,7-8,16-17,19-20H,3,6H2 CH$LINK: CAS 60-82-2 CH$LINK: INCHIKEY VGEREEWJJVICBM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001630; Organic compounds; Phenylpropanoids and polyketides; Linear 1,3-diarylpropanoids; Chalcones and dihydrochalcones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093821.txt b/BAFG/MSBNK-BAFG-CSL2311093821.txt index da7396f75a7..b6f72f7a4f7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093821.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093821.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(CCC(=O)c2c(O)cc(O)cc2O)cc1 CH$IUPAC: InChI=1S/C15H14O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-2,4-5,7-8,16-17,19-20H,3,6H2 CH$LINK: CAS 60-82-2 CH$LINK: INCHIKEY VGEREEWJJVICBM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001630; Organic compounds; Phenylpropanoids and polyketides; Linear 1,3-diarylpropanoids; Chalcones and dihydrochalcones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093822.txt b/BAFG/MSBNK-BAFG-CSL2311093822.txt index ed6228999fd..55577032054 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093822.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093822.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(CCC(=O)c2c(O)cc(O)cc2O)cc1 CH$IUPAC: InChI=1S/C15H14O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-2,4-5,7-8,16-17,19-20H,3,6H2 CH$LINK: CAS 60-82-2 CH$LINK: INCHIKEY VGEREEWJJVICBM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001630; Organic compounds; Phenylpropanoids and polyketides; Linear 1,3-diarylpropanoids; Chalcones and dihydrochalcones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093823.txt b/BAFG/MSBNK-BAFG-CSL2311093823.txt index ce67a06394f..1449d256123 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093823.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093823.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(CCC(=O)c2c(O)cc(O)cc2O)cc1 CH$IUPAC: InChI=1S/C15H14O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-2,4-5,7-8,16-17,19-20H,3,6H2 CH$LINK: CAS 60-82-2 CH$LINK: INCHIKEY VGEREEWJJVICBM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001630; Organic compounds; Phenylpropanoids and polyketides; Linear 1,3-diarylpropanoids; Chalcones and dihydrochalcones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093824.txt b/BAFG/MSBNK-BAFG-CSL2311093824.txt index 68b44c384ab..c04747c0070 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093824.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093824.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(CCC(=O)c2c(O)cc(O)cc2O)cc1 CH$IUPAC: InChI=1S/C15H14O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-2,4-5,7-8,16-17,19-20H,3,6H2 CH$LINK: CAS 60-82-2 CH$LINK: INCHIKEY VGEREEWJJVICBM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001630; Organic compounds; Phenylpropanoids and polyketides; Linear 1,3-diarylpropanoids; Chalcones and dihydrochalcones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093825.txt b/BAFG/MSBNK-BAFG-CSL2311093825.txt index ac5ad085ea4..70e34036015 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093825.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093825.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(CCC(=O)c2c(O)cc(O)cc2O)cc1 CH$IUPAC: InChI=1S/C15H14O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-2,4-5,7-8,16-17,19-20H,3,6H2 CH$LINK: CAS 60-82-2 CH$LINK: INCHIKEY VGEREEWJJVICBM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001630; Organic compounds; Phenylpropanoids and polyketides; Linear 1,3-diarylpropanoids; Chalcones and dihydrochalcones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093826.txt b/BAFG/MSBNK-BAFG-CSL2311093826.txt index caa486ff196..85804dd923b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093826.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093826.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(CCC(=O)c2c(O)cc(O)cc2O)cc1 CH$IUPAC: InChI=1S/C15H14O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-2,4-5,7-8,16-17,19-20H,3,6H2 CH$LINK: CAS 60-82-2 CH$LINK: INCHIKEY VGEREEWJJVICBM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001630; Organic compounds; Phenylpropanoids and polyketides; Linear 1,3-diarylpropanoids; Chalcones and dihydrochalcones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093827.txt b/BAFG/MSBNK-BAFG-CSL2311093827.txt index 80573adc367..4a6388b00cb 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093827.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093827.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(CCC(=O)c2c(O)cc(O)cc2O)cc1 CH$IUPAC: InChI=1S/C15H14O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-2,4-5,7-8,16-17,19-20H,3,6H2 CH$LINK: CAS 60-82-2 CH$LINK: INCHIKEY VGEREEWJJVICBM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001630; Organic compounds; Phenylpropanoids and polyketides; Linear 1,3-diarylpropanoids; Chalcones and dihydrochalcones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093828.txt b/BAFG/MSBNK-BAFG-CSL2311093828.txt index 6ec4a63cd6f..55cc4c75229 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093828.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093828.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(CCC(=O)c2c(O)cc(O)cc2O)cc1 CH$IUPAC: InChI=1S/C15H14O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-2,4-5,7-8,16-17,19-20H,3,6H2 CH$LINK: CAS 60-82-2 CH$LINK: INCHIKEY VGEREEWJJVICBM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001630; Organic compounds; Phenylpropanoids and polyketides; Linear 1,3-diarylpropanoids; Chalcones and dihydrochalcones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093829.txt b/BAFG/MSBNK-BAFG-CSL2311093829.txt index 82846004c81..dfae25aa4b6 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093829.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093829.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(CCC(=O)c2c(O)cc(O)cc2O)cc1 CH$IUPAC: InChI=1S/C15H14O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-2,4-5,7-8,16-17,19-20H,3,6H2 CH$LINK: CAS 60-82-2 CH$LINK: INCHIKEY VGEREEWJJVICBM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001630; Organic compounds; Phenylpropanoids and polyketides; Linear 1,3-diarylpropanoids; Chalcones and dihydrochalcones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109383.txt b/BAFG/MSBNK-BAFG-CSL231109383.txt index 39767d854f7..7454d9dad32 100644 --- a/BAFG/MSBNK-BAFG-CSL231109383.txt +++ b/BAFG/MSBNK-BAFG-CSL231109383.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)OCC[N+](C)(C)C CH$IUPAC: InChI=1S/C7H16NO2/c1-7(9)10-6-5-8(2,3)4/h5-6H2,1-4H3/q+1 CH$LINK: CAS 60-31-1 CH$LINK: INCHIKEY OIPILFWXSMYKGL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093830.txt b/BAFG/MSBNK-BAFG-CSL2311093830.txt index ec70451d46d..c9308009699 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093830.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093830.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(CCC(=O)c2c(O)cc(O)cc2O)cc1 CH$IUPAC: InChI=1S/C15H14O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-2,4-5,7-8,16-17,19-20H,3,6H2 CH$LINK: CAS 60-82-2 CH$LINK: INCHIKEY VGEREEWJJVICBM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001630; Organic compounds; Phenylpropanoids and polyketides; Linear 1,3-diarylpropanoids; Chalcones and dihydrochalcones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093831.txt b/BAFG/MSBNK-BAFG-CSL2311093831.txt index 63efa61a94f..0708f31549a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093831.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093831.txt @@ -15,6 +15,7 @@ CH$SMILES: NC1=NC(=O)c2ncn(COC(CO)CO)c2N1 CH$IUPAC: InChI=1S/C9H13N5O4/c10-9-12-7-6(8(17)13-9)11-3-14(7)4-18-5(1-15)2-16/h3,5,15-16H,1-2,4H2,(H3,10,12,13,17) CH$LINK: CAS 82410-32-0 CH$LINK: INCHIKEY IRSCQMHQWWYFCW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093832.txt b/BAFG/MSBNK-BAFG-CSL2311093832.txt index 0bea099b232..e5c313890a9 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093832.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093832.txt @@ -15,6 +15,7 @@ CH$SMILES: NC1=NC(=O)c2ncn(COC(CO)CO)c2N1 CH$IUPAC: InChI=1S/C9H13N5O4/c10-9-12-7-6(8(17)13-9)11-3-14(7)4-18-5(1-15)2-16/h3,5,15-16H,1-2,4H2,(H3,10,12,13,17) CH$LINK: CAS 82410-32-0 CH$LINK: INCHIKEY IRSCQMHQWWYFCW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093833.txt b/BAFG/MSBNK-BAFG-CSL2311093833.txt index 81d63477130..b949b085f85 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093833.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093833.txt @@ -15,6 +15,7 @@ CH$SMILES: NC1=NC(=O)c2ncn(COC(CO)CO)c2N1 CH$IUPAC: InChI=1S/C9H13N5O4/c10-9-12-7-6(8(17)13-9)11-3-14(7)4-18-5(1-15)2-16/h3,5,15-16H,1-2,4H2,(H3,10,12,13,17) CH$LINK: CAS 82410-32-0 CH$LINK: INCHIKEY IRSCQMHQWWYFCW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093834.txt b/BAFG/MSBNK-BAFG-CSL2311093834.txt index d0a886c37c9..50b08237f69 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093834.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093834.txt @@ -15,6 +15,7 @@ CH$SMILES: NC1=NC(=O)c2ncn(COC(CO)CO)c2N1 CH$IUPAC: InChI=1S/C9H13N5O4/c10-9-12-7-6(8(17)13-9)11-3-14(7)4-18-5(1-15)2-16/h3,5,15-16H,1-2,4H2,(H3,10,12,13,17) CH$LINK: CAS 82410-32-0 CH$LINK: INCHIKEY IRSCQMHQWWYFCW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093835.txt b/BAFG/MSBNK-BAFG-CSL2311093835.txt index 7ef1b666ae4..7eaf7d05f22 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093835.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093835.txt @@ -15,6 +15,7 @@ CH$SMILES: NC1=NC(=O)c2ncn(COC(CO)CO)c2N1 CH$IUPAC: InChI=1S/C9H13N5O4/c10-9-12-7-6(8(17)13-9)11-3-14(7)4-18-5(1-15)2-16/h3,5,15-16H,1-2,4H2,(H3,10,12,13,17) CH$LINK: CAS 82410-32-0 CH$LINK: INCHIKEY IRSCQMHQWWYFCW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093836.txt b/BAFG/MSBNK-BAFG-CSL2311093836.txt index 8acd78bcbd7..dfa5778a60d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093836.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093836.txt @@ -15,6 +15,7 @@ CH$SMILES: NC1=NC(=O)c2ncn(COC(CO)CO)c2N1 CH$IUPAC: InChI=1S/C9H13N5O4/c10-9-12-7-6(8(17)13-9)11-3-14(7)4-18-5(1-15)2-16/h3,5,15-16H,1-2,4H2,(H3,10,12,13,17) CH$LINK: CAS 82410-32-0 CH$LINK: INCHIKEY IRSCQMHQWWYFCW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093837.txt b/BAFG/MSBNK-BAFG-CSL2311093837.txt index 89baa0d503a..0030020ed67 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093837.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093837.txt @@ -15,6 +15,7 @@ CH$SMILES: NC1=NC(=O)c2ncn(COC(CO)CO)c2N1 CH$IUPAC: InChI=1S/C9H13N5O4/c10-9-12-7-6(8(17)13-9)11-3-14(7)4-18-5(1-15)2-16/h3,5,15-16H,1-2,4H2,(H3,10,12,13,17) CH$LINK: CAS 82410-32-0 CH$LINK: INCHIKEY IRSCQMHQWWYFCW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093838.txt b/BAFG/MSBNK-BAFG-CSL2311093838.txt index 9ed7933ad17..4362f494532 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093838.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093838.txt @@ -15,6 +15,7 @@ CH$SMILES: NC1=NC(=O)c2ncn(COC(CO)CO)c2N1 CH$IUPAC: InChI=1S/C9H13N5O4/c10-9-12-7-6(8(17)13-9)11-3-14(7)4-18-5(1-15)2-16/h3,5,15-16H,1-2,4H2,(H3,10,12,13,17) CH$LINK: CAS 82410-32-0 CH$LINK: INCHIKEY IRSCQMHQWWYFCW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093839.txt b/BAFG/MSBNK-BAFG-CSL2311093839.txt index 446dcdc8faa..f0361a02975 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093839.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093839.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)C(=O)NC1=CC(=C(C=C1)OCC(CNC(C)(C)C)O)C(=O)C CH$IUPAC: InChI=1S/C20H33N3O4/c1-7-23(8-2)19(26)22-15-9-10-18(17(11-15)14(3)24)27-13-16(25)12-21-20(4,5)6/h9-11,16,21,25H,7-8,12-13H2,1-6H3,(H,22,26) CH$LINK: CAS 56980-93-9 CH$LINK: INCHIKEY JOATXPAWOHTVSZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109384.txt b/BAFG/MSBNK-BAFG-CSL231109384.txt index e12a826bd1f..31013dc524a 100644 --- a/BAFG/MSBNK-BAFG-CSL231109384.txt +++ b/BAFG/MSBNK-BAFG-CSL231109384.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCC[N+](C)(Cc1ccccc1)C CH$IUPAC: InChI=1S/C15H26N/c1-4-5-6-10-13-16(2,3)14-15-11-8-7-9-12-15/h7-9,11-12H,4-6,10,13-14H2,1-3H3/q+1 CH$LINK: CAS 22559-57-5 CH$LINK: INCHIKEY OCRHPUCRAFNCMN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093840.txt b/BAFG/MSBNK-BAFG-CSL2311093840.txt index 8c9553d78f7..c8137bc9295 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093840.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093840.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)C(=O)NC1=CC(=C(C=C1)OCC(CNC(C)(C)C)O)C(=O)C CH$IUPAC: InChI=1S/C20H33N3O4/c1-7-23(8-2)19(26)22-15-9-10-18(17(11-15)14(3)24)27-13-16(25)12-21-20(4,5)6/h9-11,16,21,25H,7-8,12-13H2,1-6H3,(H,22,26) CH$LINK: CAS 56980-93-9 CH$LINK: INCHIKEY JOATXPAWOHTVSZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093841.txt b/BAFG/MSBNK-BAFG-CSL2311093841.txt index 7c97bddd3dc..582175b5247 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093841.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093841.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)C(=O)NC1=CC(=C(C=C1)OCC(CNC(C)(C)C)O)C(=O)C CH$IUPAC: InChI=1S/C20H33N3O4/c1-7-23(8-2)19(26)22-15-9-10-18(17(11-15)14(3)24)27-13-16(25)12-21-20(4,5)6/h9-11,16,21,25H,7-8,12-13H2,1-6H3,(H,22,26) CH$LINK: CAS 56980-93-9 CH$LINK: INCHIKEY JOATXPAWOHTVSZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093842.txt b/BAFG/MSBNK-BAFG-CSL2311093842.txt index 877624e0de1..b67789d3f9a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093842.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093842.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)C(=O)NC1=CC(=C(C=C1)OCC(CNC(C)(C)C)O)C(=O)C CH$IUPAC: InChI=1S/C20H33N3O4/c1-7-23(8-2)19(26)22-15-9-10-18(17(11-15)14(3)24)27-13-16(25)12-21-20(4,5)6/h9-11,16,21,25H,7-8,12-13H2,1-6H3,(H,22,26) CH$LINK: CAS 56980-93-9 CH$LINK: INCHIKEY JOATXPAWOHTVSZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093843.txt b/BAFG/MSBNK-BAFG-CSL2311093843.txt index 6bf3507e6ca..d91b051b404 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093843.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093843.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)C(=O)NC1=CC(=C(C=C1)OCC(CNC(C)(C)C)O)C(=O)C CH$IUPAC: InChI=1S/C20H33N3O4/c1-7-23(8-2)19(26)22-15-9-10-18(17(11-15)14(3)24)27-13-16(25)12-21-20(4,5)6/h9-11,16,21,25H,7-8,12-13H2,1-6H3,(H,22,26) CH$LINK: CAS 56980-93-9 CH$LINK: INCHIKEY JOATXPAWOHTVSZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093844.txt b/BAFG/MSBNK-BAFG-CSL2311093844.txt index 84fb2ae9f55..9d0c3ce7686 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093844.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093844.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)C(=O)NC1=CC(=C(C=C1)OCC(CNC(C)(C)C)O)C(=O)C CH$IUPAC: InChI=1S/C20H33N3O4/c1-7-23(8-2)19(26)22-15-9-10-18(17(11-15)14(3)24)27-13-16(25)12-21-20(4,5)6/h9-11,16,21,25H,7-8,12-13H2,1-6H3,(H,22,26) CH$LINK: CAS 56980-93-9 CH$LINK: INCHIKEY JOATXPAWOHTVSZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093845.txt b/BAFG/MSBNK-BAFG-CSL2311093845.txt index 3242a298c72..61e2d850a5a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093845.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093845.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)C(=O)NC1=CC(=C(C=C1)OCC(CNC(C)(C)C)O)C(=O)C CH$IUPAC: InChI=1S/C20H33N3O4/c1-7-23(8-2)19(26)22-15-9-10-18(17(11-15)14(3)24)27-13-16(25)12-21-20(4,5)6/h9-11,16,21,25H,7-8,12-13H2,1-6H3,(H,22,26) CH$LINK: CAS 56980-93-9 CH$LINK: INCHIKEY JOATXPAWOHTVSZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093846.txt b/BAFG/MSBNK-BAFG-CSL2311093846.txt index c1a6346814c..fc6680e5446 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093846.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093846.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)C(=O)NC1=CC(=C(C=C1)OCC(CNC(C)(C)C)O)C(=O)C CH$IUPAC: InChI=1S/C20H33N3O4/c1-7-23(8-2)19(26)22-15-9-10-18(17(11-15)14(3)24)27-13-16(25)12-21-20(4,5)6/h9-11,16,21,25H,7-8,12-13H2,1-6H3,(H,22,26) CH$LINK: CAS 56980-93-9 CH$LINK: INCHIKEY JOATXPAWOHTVSZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093847.txt b/BAFG/MSBNK-BAFG-CSL2311093847.txt index 05931a84c3d..010d743b10a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093847.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093847.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)C(=O)NC1=CC(=C(C=C1)OCC(CNC(C)(C)C)O)C(=O)C CH$IUPAC: InChI=1S/C20H33N3O4/c1-7-23(8-2)19(26)22-15-9-10-18(17(11-15)14(3)24)27-13-16(25)12-21-20(4,5)6/h9-11,16,21,25H,7-8,12-13H2,1-6H3,(H,22,26) CH$LINK: CAS 56980-93-9 CH$LINK: INCHIKEY JOATXPAWOHTVSZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093848.txt b/BAFG/MSBNK-BAFG-CSL2311093848.txt index 6d835418b63..a5eceef1b1a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093848.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093848.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)C(=O)NC1=CC(=C(C=C1)OCC(CNC(C)(C)C)O)C(=O)C CH$IUPAC: InChI=1S/C20H33N3O4/c1-7-23(8-2)19(26)22-15-9-10-18(17(11-15)14(3)24)27-13-16(25)12-21-20(4,5)6/h9-11,16,21,25H,7-8,12-13H2,1-6H3,(H,22,26) CH$LINK: CAS 56980-93-9 CH$LINK: INCHIKEY JOATXPAWOHTVSZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093849.txt b/BAFG/MSBNK-BAFG-CSL2311093849.txt index edb7a5d3cda..5c33cfcb950 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093849.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093849.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)C(=O)NC1=CC(=C(C=C1)OCC(CNC(C)(C)C)O)C(=O)C CH$IUPAC: InChI=1S/C20H33N3O4/c1-7-23(8-2)19(26)22-15-9-10-18(17(11-15)14(3)24)27-13-16(25)12-21-20(4,5)6/h9-11,16,21,25H,7-8,12-13H2,1-6H3,(H,22,26) CH$LINK: CAS 56980-93-9 CH$LINK: INCHIKEY JOATXPAWOHTVSZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109385.txt b/BAFG/MSBNK-BAFG-CSL231109385.txt index 1fa5cc0cb99..6fe39b3e6b7 100644 --- a/BAFG/MSBNK-BAFG-CSL231109385.txt +++ b/BAFG/MSBNK-BAFG-CSL231109385.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCC[N+](C)(Cc1ccccc1)C CH$IUPAC: InChI=1S/C15H26N/c1-4-5-6-10-13-16(2,3)14-15-11-8-7-9-12-15/h7-9,11-12H,4-6,10,13-14H2,1-3H3/q+1 CH$LINK: CAS 22559-57-5 CH$LINK: INCHIKEY OCRHPUCRAFNCMN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093850.txt b/BAFG/MSBNK-BAFG-CSL2311093850.txt index 6c9ac96d02a..05a683e596a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093850.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093850.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)C(=O)NC1=CC(=C(C=C1)OCC(CNC(C)(C)C)O)C(=O)C CH$IUPAC: InChI=1S/C20H33N3O4/c1-7-23(8-2)19(26)22-15-9-10-18(17(11-15)14(3)24)27-13-16(25)12-21-20(4,5)6/h9-11,16,21,25H,7-8,12-13H2,1-6H3,(H,22,26) CH$LINK: CAS 56980-93-9 CH$LINK: INCHIKEY JOATXPAWOHTVSZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093851.txt b/BAFG/MSBNK-BAFG-CSL2311093851.txt index 0dfabdb71a9..c9913780643 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093851.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093851.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)C(=O)NC1=CC(=C(C=C1)OCC(CNC(C)(C)C)O)C(=O)C CH$IUPAC: InChI=1S/C20H33N3O4/c1-7-23(8-2)19(26)22-15-9-10-18(17(11-15)14(3)24)27-13-16(25)12-21-20(4,5)6/h9-11,16,21,25H,7-8,12-13H2,1-6H3,(H,22,26) CH$LINK: CAS 56980-93-9 CH$LINK: INCHIKEY JOATXPAWOHTVSZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093852.txt b/BAFG/MSBNK-BAFG-CSL2311093852.txt index ab5659f013d..b1f0df51af3 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093852.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093852.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)C(=O)NC1=CC(=C(C=C1)OCC(CNC(C)(C)C)O)C(=O)C CH$IUPAC: InChI=1S/C20H33N3O4/c1-7-23(8-2)19(26)22-15-9-10-18(17(11-15)14(3)24)27-13-16(25)12-21-20(4,5)6/h9-11,16,21,25H,7-8,12-13H2,1-6H3,(H,22,26) CH$LINK: CAS 56980-93-9 CH$LINK: INCHIKEY JOATXPAWOHTVSZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093853.txt b/BAFG/MSBNK-BAFG-CSL2311093853.txt index 107eedf6f22..29d6c36f276 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093853.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093853.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)C(=O)NC1=CC(=C(C=C1)OCC(CNC(C)(C)C)O)C(=O)C CH$IUPAC: InChI=1S/C20H33N3O4/c1-7-23(8-2)19(26)22-15-9-10-18(17(11-15)14(3)24)27-13-16(25)12-21-20(4,5)6/h9-11,16,21,25H,7-8,12-13H2,1-6H3,(H,22,26) CH$LINK: CAS 56980-93-9 CH$LINK: INCHIKEY JOATXPAWOHTVSZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093854.txt b/BAFG/MSBNK-BAFG-CSL2311093854.txt index ac303f3d009..0d44fe4b02b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093854.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093854.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)C(=O)NC1=CC(=C(C=C1)OCC(CNC(C)(C)C)O)C(=O)C CH$IUPAC: InChI=1S/C20H33N3O4/c1-7-23(8-2)19(26)22-15-9-10-18(17(11-15)14(3)24)27-13-16(25)12-21-20(4,5)6/h9-11,16,21,25H,7-8,12-13H2,1-6H3,(H,22,26) CH$LINK: CAS 56980-93-9 CH$LINK: INCHIKEY JOATXPAWOHTVSZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093855.txt b/BAFG/MSBNK-BAFG-CSL2311093855.txt index 65db35d0735..6a97090bc53 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093855.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093855.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H]( CH$IUPAC: InChI=1S/C25H38O5/c1-6-25(4,5)24(28)30-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-19-13-18(26)14-22(27)29-19/h7-8,11,15-16,18-21,23,26H,6,9-10,12-14H2,1-5H3/t15-,16-,18+,19+,20-,21-,23-/m0/s1 CH$LINK: CAS 79902-63-9 CH$LINK: INCHIKEY RYMZZMVNJRMUDD-HGQWONQESA-N +CH$LINK: ChemOnt CHEMONTID:0001244; Organic compounds; Organoheterocyclic compounds; Lactones; Delta valerolactones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093856.txt b/BAFG/MSBNK-BAFG-CSL2311093856.txt index 2849d549cc3..0c510793939 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093856.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093856.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H]( CH$IUPAC: InChI=1S/C25H38O5/c1-6-25(4,5)24(28)30-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-19-13-18(26)14-22(27)29-19/h7-8,11,15-16,18-21,23,26H,6,9-10,12-14H2,1-5H3/t15-,16-,18+,19+,20-,21-,23-/m0/s1 CH$LINK: CAS 79902-63-9 CH$LINK: INCHIKEY RYMZZMVNJRMUDD-HGQWONQESA-N +CH$LINK: ChemOnt CHEMONTID:0001244; Organic compounds; Organoheterocyclic compounds; Lactones; Delta valerolactones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093857.txt b/BAFG/MSBNK-BAFG-CSL2311093857.txt index 8ce4e6a6de6..83bd4477928 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093857.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093857.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H]( CH$IUPAC: InChI=1S/C25H38O5/c1-6-25(4,5)24(28)30-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-19-13-18(26)14-22(27)29-19/h7-8,11,15-16,18-21,23,26H,6,9-10,12-14H2,1-5H3/t15-,16-,18+,19+,20-,21-,23-/m0/s1 CH$LINK: CAS 79902-63-9 CH$LINK: INCHIKEY RYMZZMVNJRMUDD-HGQWONQESA-N +CH$LINK: ChemOnt CHEMONTID:0001244; Organic compounds; Organoheterocyclic compounds; Lactones; Delta valerolactones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093858.txt b/BAFG/MSBNK-BAFG-CSL2311093858.txt index ef8c21e6316..d84bd62ca5e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093858.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093858.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H]( CH$IUPAC: InChI=1S/C25H38O5/c1-6-25(4,5)24(28)30-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-19-13-18(26)14-22(27)29-19/h7-8,11,15-16,18-21,23,26H,6,9-10,12-14H2,1-5H3/t15-,16-,18+,19+,20-,21-,23-/m0/s1 CH$LINK: CAS 79902-63-9 CH$LINK: INCHIKEY RYMZZMVNJRMUDD-HGQWONQESA-N +CH$LINK: ChemOnt CHEMONTID:0001244; Organic compounds; Organoheterocyclic compounds; Lactones; Delta valerolactones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093859.txt b/BAFG/MSBNK-BAFG-CSL2311093859.txt index e43c142a31b..0b9ef334d63 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093859.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093859.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H]( CH$IUPAC: InChI=1S/C25H38O5/c1-6-25(4,5)24(28)30-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-19-13-18(26)14-22(27)29-19/h7-8,11,15-16,18-21,23,26H,6,9-10,12-14H2,1-5H3/t15-,16-,18+,19+,20-,21-,23-/m0/s1 CH$LINK: CAS 79902-63-9 CH$LINK: INCHIKEY RYMZZMVNJRMUDD-HGQWONQESA-N +CH$LINK: ChemOnt CHEMONTID:0001244; Organic compounds; Organoheterocyclic compounds; Lactones; Delta valerolactones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109386.txt b/BAFG/MSBNK-BAFG-CSL231109386.txt index 1a454c605f9..9a675bf3cb7 100644 --- a/BAFG/MSBNK-BAFG-CSL231109386.txt +++ b/BAFG/MSBNK-BAFG-CSL231109386.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCC[N+](C)(Cc1ccccc1)C CH$IUPAC: InChI=1S/C15H26N/c1-4-5-6-10-13-16(2,3)14-15-11-8-7-9-12-15/h7-9,11-12H,4-6,10,13-14H2,1-3H3/q+1 CH$LINK: CAS 22559-57-5 CH$LINK: INCHIKEY OCRHPUCRAFNCMN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093860.txt b/BAFG/MSBNK-BAFG-CSL2311093860.txt index d7bdfdf7365..327f7c2fd7f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093860.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093860.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H]( CH$IUPAC: InChI=1S/C25H38O5/c1-6-25(4,5)24(28)30-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-19-13-18(26)14-22(27)29-19/h7-8,11,15-16,18-21,23,26H,6,9-10,12-14H2,1-5H3/t15-,16-,18+,19+,20-,21-,23-/m0/s1 CH$LINK: CAS 79902-63-9 CH$LINK: INCHIKEY RYMZZMVNJRMUDD-HGQWONQESA-N +CH$LINK: ChemOnt CHEMONTID:0001244; Organic compounds; Organoheterocyclic compounds; Lactones; Delta valerolactones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093861.txt b/BAFG/MSBNK-BAFG-CSL2311093861.txt index aff08f4b5cd..c95d50b64f5 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093861.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093861.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H]( CH$IUPAC: InChI=1S/C25H38O5/c1-6-25(4,5)24(28)30-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-19-13-18(26)14-22(27)29-19/h7-8,11,15-16,18-21,23,26H,6,9-10,12-14H2,1-5H3/t15-,16-,18+,19+,20-,21-,23-/m0/s1 CH$LINK: CAS 79902-63-9 CH$LINK: INCHIKEY RYMZZMVNJRMUDD-HGQWONQESA-N +CH$LINK: ChemOnt CHEMONTID:0001244; Organic compounds; Organoheterocyclic compounds; Lactones; Delta valerolactones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093862.txt b/BAFG/MSBNK-BAFG-CSL2311093862.txt index b549fcfc032..400b8950877 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093862.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093862.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H]( CH$IUPAC: InChI=1S/C25H38O5/c1-6-25(4,5)24(28)30-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-19-13-18(26)14-22(27)29-19/h7-8,11,15-16,18-21,23,26H,6,9-10,12-14H2,1-5H3/t15-,16-,18+,19+,20-,21-,23-/m0/s1 CH$LINK: CAS 79902-63-9 CH$LINK: INCHIKEY RYMZZMVNJRMUDD-HGQWONQESA-N +CH$LINK: ChemOnt CHEMONTID:0001244; Organic compounds; Organoheterocyclic compounds; Lactones; Delta valerolactones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093863.txt b/BAFG/MSBNK-BAFG-CSL2311093863.txt index f94d5ce54a0..0cc50de3957 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093863.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093863.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H]( CH$IUPAC: InChI=1S/C25H38O5/c1-6-25(4,5)24(28)30-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-19-13-18(26)14-22(27)29-19/h7-8,11,15-16,18-21,23,26H,6,9-10,12-14H2,1-5H3/t15-,16-,18+,19+,20-,21-,23-/m0/s1 CH$LINK: CAS 79902-63-9 CH$LINK: INCHIKEY RYMZZMVNJRMUDD-HGQWONQESA-N +CH$LINK: ChemOnt CHEMONTID:0001244; Organic compounds; Organoheterocyclic compounds; Lactones; Delta valerolactones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093864.txt b/BAFG/MSBNK-BAFG-CSL2311093864.txt index e1b3a3d8afa..e0d116c8718 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093864.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093864.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H]( CH$IUPAC: InChI=1S/C25H38O5/c1-6-25(4,5)24(28)30-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-19-13-18(26)14-22(27)29-19/h7-8,11,15-16,18-21,23,26H,6,9-10,12-14H2,1-5H3/t15-,16-,18+,19+,20-,21-,23-/m0/s1 CH$LINK: CAS 79902-63-9 CH$LINK: INCHIKEY RYMZZMVNJRMUDD-HGQWONQESA-N +CH$LINK: ChemOnt CHEMONTID:0001244; Organic compounds; Organoheterocyclic compounds; Lactones; Delta valerolactones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093865.txt b/BAFG/MSBNK-BAFG-CSL2311093865.txt index 4922e985bcd..bc9261fcd0b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093865.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093865.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H]( CH$IUPAC: InChI=1S/C25H38O5/c1-6-25(4,5)24(28)30-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-19-13-18(26)14-22(27)29-19/h7-8,11,15-16,18-21,23,26H,6,9-10,12-14H2,1-5H3/t15-,16-,18+,19+,20-,21-,23-/m0/s1 CH$LINK: CAS 79902-63-9 CH$LINK: INCHIKEY RYMZZMVNJRMUDD-HGQWONQESA-N +CH$LINK: ChemOnt CHEMONTID:0001244; Organic compounds; Organoheterocyclic compounds; Lactones; Delta valerolactones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093866.txt b/BAFG/MSBNK-BAFG-CSL2311093866.txt index 082c17f7ddf..7ba7720a34e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093866.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093866.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H]( CH$IUPAC: InChI=1S/C25H38O5/c1-6-25(4,5)24(28)30-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-19-13-18(26)14-22(27)29-19/h7-8,11,15-16,18-21,23,26H,6,9-10,12-14H2,1-5H3/t15-,16-,18+,19+,20-,21-,23-/m0/s1 CH$LINK: CAS 79902-63-9 CH$LINK: INCHIKEY RYMZZMVNJRMUDD-HGQWONQESA-N +CH$LINK: ChemOnt CHEMONTID:0001244; Organic compounds; Organoheterocyclic compounds; Lactones; Delta valerolactones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093867.txt b/BAFG/MSBNK-BAFG-CSL2311093867.txt index 8e3e1aa452f..55f62948eb0 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093867.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093867.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H]( CH$IUPAC: InChI=1S/C25H38O5/c1-6-25(4,5)24(28)30-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-19-13-18(26)14-22(27)29-19/h7-8,11,15-16,18-21,23,26H,6,9-10,12-14H2,1-5H3/t15-,16-,18+,19+,20-,21-,23-/m0/s1 CH$LINK: CAS 79902-63-9 CH$LINK: INCHIKEY RYMZZMVNJRMUDD-HGQWONQESA-N +CH$LINK: ChemOnt CHEMONTID:0001244; Organic compounds; Organoheterocyclic compounds; Lactones; Delta valerolactones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093868.txt b/BAFG/MSBNK-BAFG-CSL2311093868.txt index 994cb951ae6..18291c0ff28 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093868.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093868.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H]( CH$IUPAC: InChI=1S/C25H38O5/c1-6-25(4,5)24(28)30-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-19-13-18(26)14-22(27)29-19/h7-8,11,15-16,18-21,23,26H,6,9-10,12-14H2,1-5H3/t15-,16-,18+,19+,20-,21-,23-/m0/s1 CH$LINK: CAS 79902-63-9 CH$LINK: INCHIKEY RYMZZMVNJRMUDD-HGQWONQESA-N +CH$LINK: ChemOnt CHEMONTID:0001244; Organic compounds; Organoheterocyclic compounds; Lactones; Delta valerolactones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093869.txt b/BAFG/MSBNK-BAFG-CSL2311093869.txt index 28fa83c5cb7..6f0c1ea0dd5 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093869.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093869.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H]( CH$IUPAC: InChI=1S/C25H38O5/c1-6-25(4,5)24(28)30-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-19-13-18(26)14-22(27)29-19/h7-8,11,15-16,18-21,23,26H,6,9-10,12-14H2,1-5H3/t15-,16-,18+,19+,20-,21-,23-/m0/s1 CH$LINK: CAS 79902-63-9 CH$LINK: INCHIKEY RYMZZMVNJRMUDD-HGQWONQESA-N +CH$LINK: ChemOnt CHEMONTID:0001244; Organic compounds; Organoheterocyclic compounds; Lactones; Delta valerolactones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109387.txt b/BAFG/MSBNK-BAFG-CSL231109387.txt index 181f0f26339..33f1e3e1b21 100644 --- a/BAFG/MSBNK-BAFG-CSL231109387.txt +++ b/BAFG/MSBNK-BAFG-CSL231109387.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCC[N+](C)(Cc1ccccc1)C CH$IUPAC: InChI=1S/C15H26N/c1-4-5-6-10-13-16(2,3)14-15-11-8-7-9-12-15/h7-9,11-12H,4-6,10,13-14H2,1-3H3/q+1 CH$LINK: CAS 22559-57-5 CH$LINK: INCHIKEY OCRHPUCRAFNCMN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093870.txt b/BAFG/MSBNK-BAFG-CSL2311093870.txt index 521c35be4b9..7427d4f72d2 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093870.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093870.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H]( CH$IUPAC: InChI=1S/C25H38O5/c1-6-25(4,5)24(28)30-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-19-13-18(26)14-22(27)29-19/h7-8,11,15-16,18-21,23,26H,6,9-10,12-14H2,1-5H3/t15-,16-,18+,19+,20-,21-,23-/m0/s1 CH$LINK: CAS 79902-63-9 CH$LINK: INCHIKEY RYMZZMVNJRMUDD-HGQWONQESA-N +CH$LINK: ChemOnt CHEMONTID:0001244; Organic compounds; Organoheterocyclic compounds; Lactones; Delta valerolactones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093871.txt b/BAFG/MSBNK-BAFG-CSL2311093871.txt index 8ced7a4d536..20e2b71e9ee 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093871.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093871.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1cc(cc(c1OC)OC)Cc2c(nc(nc2O)N)N CH$IUPAC: InChI=1S/C14H18N4O4/c1-20-9-5-7(6-10(21-2)11(9)22-3)4-8-12(15)17-14(16)18-13(8)19/h5-6H,4H2,1-3H3,(H5,15,16,17,18,19) CH$LINK: CAS 112678-48-5 CH$LINK: INCHIKEY FYJKTYLNKCUCLP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000138; Organic compounds; Benzenoids; Phenol ethers; Anisoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093872.txt b/BAFG/MSBNK-BAFG-CSL2311093872.txt index 5345bb19aa5..e49aaef9ec4 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093872.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093872.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1cc(cc(c1OC)OC)Cc2c(nc(nc2O)N)N CH$IUPAC: InChI=1S/C14H18N4O4/c1-20-9-5-7(6-10(21-2)11(9)22-3)4-8-12(15)17-14(16)18-13(8)19/h5-6H,4H2,1-3H3,(H5,15,16,17,18,19) CH$LINK: CAS 112678-48-5 CH$LINK: INCHIKEY FYJKTYLNKCUCLP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000138; Organic compounds; Benzenoids; Phenol ethers; Anisoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093873.txt b/BAFG/MSBNK-BAFG-CSL2311093873.txt index c137319ae83..5542df6c2b6 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093873.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093873.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1cc(cc(c1OC)OC)Cc2c(nc(nc2O)N)N CH$IUPAC: InChI=1S/C14H18N4O4/c1-20-9-5-7(6-10(21-2)11(9)22-3)4-8-12(15)17-14(16)18-13(8)19/h5-6H,4H2,1-3H3,(H5,15,16,17,18,19) CH$LINK: CAS 112678-48-5 CH$LINK: INCHIKEY FYJKTYLNKCUCLP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000138; Organic compounds; Benzenoids; Phenol ethers; Anisoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093874.txt b/BAFG/MSBNK-BAFG-CSL2311093874.txt index 0e6ea58f33a..fc67ae865b1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093874.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093874.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1cc(cc(c1OC)OC)Cc2c(nc(nc2O)N)N CH$IUPAC: InChI=1S/C14H18N4O4/c1-20-9-5-7(6-10(21-2)11(9)22-3)4-8-12(15)17-14(16)18-13(8)19/h5-6H,4H2,1-3H3,(H5,15,16,17,18,19) CH$LINK: CAS 112678-48-5 CH$LINK: INCHIKEY FYJKTYLNKCUCLP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000138; Organic compounds; Benzenoids; Phenol ethers; Anisoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093875.txt b/BAFG/MSBNK-BAFG-CSL2311093875.txt index 061e22c6679..2ba55cf8ca9 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093875.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093875.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1cc(cc(c1OC)OC)Cc2c(nc(nc2O)N)N CH$IUPAC: InChI=1S/C14H18N4O4/c1-20-9-5-7(6-10(21-2)11(9)22-3)4-8-12(15)17-14(16)18-13(8)19/h5-6H,4H2,1-3H3,(H5,15,16,17,18,19) CH$LINK: CAS 112678-48-5 CH$LINK: INCHIKEY FYJKTYLNKCUCLP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000138; Organic compounds; Benzenoids; Phenol ethers; Anisoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093876.txt b/BAFG/MSBNK-BAFG-CSL2311093876.txt index d6abaac1e28..eab71b51bb0 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093876.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093876.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1cc(cc(c1OC)OC)Cc2c(nc(nc2O)N)N CH$IUPAC: InChI=1S/C14H18N4O4/c1-20-9-5-7(6-10(21-2)11(9)22-3)4-8-12(15)17-14(16)18-13(8)19/h5-6H,4H2,1-3H3,(H5,15,16,17,18,19) CH$LINK: CAS 112678-48-5 CH$LINK: INCHIKEY FYJKTYLNKCUCLP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000138; Organic compounds; Benzenoids; Phenol ethers; Anisoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093877.txt b/BAFG/MSBNK-BAFG-CSL2311093877.txt index 8bc167fd0c4..e3837ec88eb 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093877.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093877.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1cc(cc(c1OC)OC)Cc2c(nc(nc2O)N)N CH$IUPAC: InChI=1S/C14H18N4O4/c1-20-9-5-7(6-10(21-2)11(9)22-3)4-8-12(15)17-14(16)18-13(8)19/h5-6H,4H2,1-3H3,(H5,15,16,17,18,19) CH$LINK: CAS 112678-48-5 CH$LINK: INCHIKEY FYJKTYLNKCUCLP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000138; Organic compounds; Benzenoids; Phenol ethers; Anisoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093878.txt b/BAFG/MSBNK-BAFG-CSL2311093878.txt index 4903d5df34c..334f4000657 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093878.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093878.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1cc(cc(c1OC)OC)Cc2c(nc(nc2O)N)N CH$IUPAC: InChI=1S/C14H18N4O4/c1-20-9-5-7(6-10(21-2)11(9)22-3)4-8-12(15)17-14(16)18-13(8)19/h5-6H,4H2,1-3H3,(H5,15,16,17,18,19) CH$LINK: CAS 112678-48-5 CH$LINK: INCHIKEY FYJKTYLNKCUCLP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000138; Organic compounds; Benzenoids; Phenol ethers; Anisoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093879.txt b/BAFG/MSBNK-BAFG-CSL2311093879.txt index 3426457c6fb..d0cd5e1824e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093879.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093879.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1cc(cc(c1OC)OC)Cc2c(nc(nc2O)N)N CH$IUPAC: InChI=1S/C14H18N4O4/c1-20-9-5-7(6-10(21-2)11(9)22-3)4-8-12(15)17-14(16)18-13(8)19/h5-6H,4H2,1-3H3,(H5,15,16,17,18,19) CH$LINK: CAS 112678-48-5 CH$LINK: INCHIKEY FYJKTYLNKCUCLP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000138; Organic compounds; Benzenoids; Phenol ethers; Anisoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109388.txt b/BAFG/MSBNK-BAFG-CSL231109388.txt index 0109790cd24..d84a48c10a6 100644 --- a/BAFG/MSBNK-BAFG-CSL231109388.txt +++ b/BAFG/MSBNK-BAFG-CSL231109388.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCC[N+](C)(Cc1ccccc1)C CH$IUPAC: InChI=1S/C15H26N/c1-4-5-6-10-13-16(2,3)14-15-11-8-7-9-12-15/h7-9,11-12H,4-6,10,13-14H2,1-3H3/q+1 CH$LINK: CAS 22559-57-5 CH$LINK: INCHIKEY OCRHPUCRAFNCMN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093880.txt b/BAFG/MSBNK-BAFG-CSL2311093880.txt index b3a6948a877..190cb01d5a5 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093880.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093880.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1cc(cc(c1OC)OC)Cc2c(nc(nc2O)N)N CH$IUPAC: InChI=1S/C14H18N4O4/c1-20-9-5-7(6-10(21-2)11(9)22-3)4-8-12(15)17-14(16)18-13(8)19/h5-6H,4H2,1-3H3,(H5,15,16,17,18,19) CH$LINK: CAS 112678-48-5 CH$LINK: INCHIKEY FYJKTYLNKCUCLP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000138; Organic compounds; Benzenoids; Phenol ethers; Anisoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093881.txt b/BAFG/MSBNK-BAFG-CSL2311093881.txt index b55acf431fa..63cbb7f22ae 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093881.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093881.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1cc(cc(c1OC)OC)Cc2c(nc(nc2O)N)N CH$IUPAC: InChI=1S/C14H18N4O4/c1-20-9-5-7(6-10(21-2)11(9)22-3)4-8-12(15)17-14(16)18-13(8)19/h5-6H,4H2,1-3H3,(H5,15,16,17,18,19) CH$LINK: CAS 112678-48-5 CH$LINK: INCHIKEY FYJKTYLNKCUCLP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000138; Organic compounds; Benzenoids; Phenol ethers; Anisoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093882.txt b/BAFG/MSBNK-BAFG-CSL2311093882.txt index b212ffe61c1..93f17dc4aca 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093882.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093882.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1cc(cc(c1OC)OC)Cc2c(nc(nc2O)N)N CH$IUPAC: InChI=1S/C14H18N4O4/c1-20-9-5-7(6-10(21-2)11(9)22-3)4-8-12(15)17-14(16)18-13(8)19/h5-6H,4H2,1-3H3,(H5,15,16,17,18,19) CH$LINK: CAS 112678-48-5 CH$LINK: INCHIKEY FYJKTYLNKCUCLP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000138; Organic compounds; Benzenoids; Phenol ethers; Anisoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093883.txt b/BAFG/MSBNK-BAFG-CSL2311093883.txt index d60ea35b2b6..ec44b82a32f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093883.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093883.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1cc(cc(c1OC)OC)Cc2c(nc(nc2O)N)N CH$IUPAC: InChI=1S/C14H18N4O4/c1-20-9-5-7(6-10(21-2)11(9)22-3)4-8-12(15)17-14(16)18-13(8)19/h5-6H,4H2,1-3H3,(H5,15,16,17,18,19) CH$LINK: CAS 112678-48-5 CH$LINK: INCHIKEY FYJKTYLNKCUCLP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000138; Organic compounds; Benzenoids; Phenol ethers; Anisoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093884.txt b/BAFG/MSBNK-BAFG-CSL2311093884.txt index e01eb195d3b..c8bd559d697 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093884.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093884.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1cc(cc(c1OC)OC)Cc2c(nc(nc2O)N)N CH$IUPAC: InChI=1S/C14H18N4O4/c1-20-9-5-7(6-10(21-2)11(9)22-3)4-8-12(15)17-14(16)18-13(8)19/h5-6H,4H2,1-3H3,(H5,15,16,17,18,19) CH$LINK: CAS 112678-48-5 CH$LINK: INCHIKEY FYJKTYLNKCUCLP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000138; Organic compounds; Benzenoids; Phenol ethers; Anisoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093885.txt b/BAFG/MSBNK-BAFG-CSL2311093885.txt index 43b8a9161bf..320eb42ba3b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093885.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093885.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1cc(cc(c1OC)OC)Cc2c(nc(nc2O)N)N CH$IUPAC: InChI=1S/C14H18N4O4/c1-20-9-5-7(6-10(21-2)11(9)22-3)4-8-12(15)17-14(16)18-13(8)19/h5-6H,4H2,1-3H3,(H5,15,16,17,18,19) CH$LINK: CAS 112678-48-5 CH$LINK: INCHIKEY FYJKTYLNKCUCLP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000138; Organic compounds; Benzenoids; Phenol ethers; Anisoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093886.txt b/BAFG/MSBNK-BAFG-CSL2311093886.txt index 0dbc936c686..a6d97451491 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093886.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093886.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1cc(cc(c1OC)OC)Cc2c(nc(nc2O)N)N CH$IUPAC: InChI=1S/C14H18N4O4/c1-20-9-5-7(6-10(21-2)11(9)22-3)4-8-12(15)17-14(16)18-13(8)19/h5-6H,4H2,1-3H3,(H5,15,16,17,18,19) CH$LINK: CAS 112678-48-5 CH$LINK: INCHIKEY FYJKTYLNKCUCLP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000138; Organic compounds; Benzenoids; Phenol ethers; Anisoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093887.txt b/BAFG/MSBNK-BAFG-CSL2311093887.txt index b61fc647936..9fc750cba3c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093887.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093887.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I CH$IUPAC: InChI=1S/C19H26I3N3O9/c1-8(29)25(4-11(32)7-28)17-15(21)12(18(33)23-2-9(30)5-26)14(20)13(16(17)22)19(34)24-3-10(31)6-27/h9-11,26-28,30-32H,2-7H2,1H3,(H,23,33)(H,24,34) CH$LINK: CAS 66108-95-0 CH$LINK: INCHIKEY NTHXOOBQLCIOLC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093888.txt b/BAFG/MSBNK-BAFG-CSL2311093888.txt index 34ba4cd66e7..9072670b098 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093888.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093888.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I CH$IUPAC: InChI=1S/C19H26I3N3O9/c1-8(29)25(4-11(32)7-28)17-15(21)12(18(33)23-2-9(30)5-26)14(20)13(16(17)22)19(34)24-3-10(31)6-27/h9-11,26-28,30-32H,2-7H2,1H3,(H,23,33)(H,24,34) CH$LINK: CAS 66108-95-0 CH$LINK: INCHIKEY NTHXOOBQLCIOLC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093889.txt b/BAFG/MSBNK-BAFG-CSL2311093889.txt index 4650eccb7f8..d91fed71c97 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093889.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093889.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I CH$IUPAC: InChI=1S/C19H26I3N3O9/c1-8(29)25(4-11(32)7-28)17-15(21)12(18(33)23-2-9(30)5-26)14(20)13(16(17)22)19(34)24-3-10(31)6-27/h9-11,26-28,30-32H,2-7H2,1H3,(H,23,33)(H,24,34) CH$LINK: CAS 66108-95-0 CH$LINK: INCHIKEY NTHXOOBQLCIOLC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109389.txt b/BAFG/MSBNK-BAFG-CSL231109389.txt index 33205c9dbd1..64b1f160815 100644 --- a/BAFG/MSBNK-BAFG-CSL231109389.txt +++ b/BAFG/MSBNK-BAFG-CSL231109389.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCC[N+](C)(Cc1ccccc1)C CH$IUPAC: InChI=1S/C15H26N/c1-4-5-6-10-13-16(2,3)14-15-11-8-7-9-12-15/h7-9,11-12H,4-6,10,13-14H2,1-3H3/q+1 CH$LINK: CAS 22559-57-5 CH$LINK: INCHIKEY OCRHPUCRAFNCMN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093890.txt b/BAFG/MSBNK-BAFG-CSL2311093890.txt index 50fbf817e8f..d021f805d06 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093890.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093890.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I CH$IUPAC: InChI=1S/C19H26I3N3O9/c1-8(29)25(4-11(32)7-28)17-15(21)12(18(33)23-2-9(30)5-26)14(20)13(16(17)22)19(34)24-3-10(31)6-27/h9-11,26-28,30-32H,2-7H2,1H3,(H,23,33)(H,24,34) CH$LINK: CAS 66108-95-0 CH$LINK: INCHIKEY NTHXOOBQLCIOLC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093891.txt b/BAFG/MSBNK-BAFG-CSL2311093891.txt index 26a01ddc57c..4784b779d6a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093891.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093891.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I CH$IUPAC: InChI=1S/C19H26I3N3O9/c1-8(29)25(4-11(32)7-28)17-15(21)12(18(33)23-2-9(30)5-26)14(20)13(16(17)22)19(34)24-3-10(31)6-27/h9-11,26-28,30-32H,2-7H2,1H3,(H,23,33)(H,24,34) CH$LINK: CAS 66108-95-0 CH$LINK: INCHIKEY NTHXOOBQLCIOLC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093892.txt b/BAFG/MSBNK-BAFG-CSL2311093892.txt index cd1c23f2e5a..1d6eb630341 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093892.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093892.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I CH$IUPAC: InChI=1S/C19H26I3N3O9/c1-8(29)25(4-11(32)7-28)17-15(21)12(18(33)23-2-9(30)5-26)14(20)13(16(17)22)19(34)24-3-10(31)6-27/h9-11,26-28,30-32H,2-7H2,1H3,(H,23,33)(H,24,34) CH$LINK: CAS 66108-95-0 CH$LINK: INCHIKEY NTHXOOBQLCIOLC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093893.txt b/BAFG/MSBNK-BAFG-CSL2311093893.txt index a702de32174..d5bb164b082 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093893.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093893.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I CH$IUPAC: InChI=1S/C19H26I3N3O9/c1-8(29)25(4-11(32)7-28)17-15(21)12(18(33)23-2-9(30)5-26)14(20)13(16(17)22)19(34)24-3-10(31)6-27/h9-11,26-28,30-32H,2-7H2,1H3,(H,23,33)(H,24,34) CH$LINK: CAS 66108-95-0 CH$LINK: INCHIKEY NTHXOOBQLCIOLC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093894.txt b/BAFG/MSBNK-BAFG-CSL2311093894.txt index 2f7cba36069..82b26fb7ef7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093894.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093894.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I CH$IUPAC: InChI=1S/C19H26I3N3O9/c1-8(29)25(4-11(32)7-28)17-15(21)12(18(33)23-2-9(30)5-26)14(20)13(16(17)22)19(34)24-3-10(31)6-27/h9-11,26-28,30-32H,2-7H2,1H3,(H,23,33)(H,24,34) CH$LINK: CAS 66108-95-0 CH$LINK: INCHIKEY NTHXOOBQLCIOLC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093895.txt b/BAFG/MSBNK-BAFG-CSL2311093895.txt index 1fff3db57c1..6ea4d47d64f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093895.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093895.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I CH$IUPAC: InChI=1S/C19H26I3N3O9/c1-8(29)25(4-11(32)7-28)17-15(21)12(18(33)23-2-9(30)5-26)14(20)13(16(17)22)19(34)24-3-10(31)6-27/h9-11,26-28,30-32H,2-7H2,1H3,(H,23,33)(H,24,34) CH$LINK: CAS 66108-95-0 CH$LINK: INCHIKEY NTHXOOBQLCIOLC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093896.txt b/BAFG/MSBNK-BAFG-CSL2311093896.txt index 6c1c3582f64..06c4ea44486 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093896.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093896.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I CH$IUPAC: InChI=1S/C19H26I3N3O9/c1-8(29)25(4-11(32)7-28)17-15(21)12(18(33)23-2-9(30)5-26)14(20)13(16(17)22)19(34)24-3-10(31)6-27/h9-11,26-28,30-32H,2-7H2,1H3,(H,23,33)(H,24,34) CH$LINK: CAS 66108-95-0 CH$LINK: INCHIKEY NTHXOOBQLCIOLC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093897.txt b/BAFG/MSBNK-BAFG-CSL2311093897.txt index e9111202b48..017b07232fc 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093897.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093897.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I CH$IUPAC: InChI=1S/C19H26I3N3O9/c1-8(29)25(4-11(32)7-28)17-15(21)12(18(33)23-2-9(30)5-26)14(20)13(16(17)22)19(34)24-3-10(31)6-27/h9-11,26-28,30-32H,2-7H2,1H3,(H,23,33)(H,24,34) CH$LINK: CAS 66108-95-0 CH$LINK: INCHIKEY NTHXOOBQLCIOLC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093898.txt b/BAFG/MSBNK-BAFG-CSL2311093898.txt index c2c2df4afa2..a4cc47aa2ba 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093898.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093898.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I CH$IUPAC: InChI=1S/C19H26I3N3O9/c1-8(29)25(4-11(32)7-28)17-15(21)12(18(33)23-2-9(30)5-26)14(20)13(16(17)22)19(34)24-3-10(31)6-27/h9-11,26-28,30-32H,2-7H2,1H3,(H,23,33)(H,24,34) CH$LINK: CAS 66108-95-0 CH$LINK: INCHIKEY NTHXOOBQLCIOLC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093899.txt b/BAFG/MSBNK-BAFG-CSL2311093899.txt index 0f46e5b96db..2ec55c142e2 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093899.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093899.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I CH$IUPAC: InChI=1S/C19H26I3N3O9/c1-8(29)25(4-11(32)7-28)17-15(21)12(18(33)23-2-9(30)5-26)14(20)13(16(17)22)19(34)24-3-10(31)6-27/h9-11,26-28,30-32H,2-7H2,1H3,(H,23,33)(H,24,34) CH$LINK: CAS 66108-95-0 CH$LINK: INCHIKEY NTHXOOBQLCIOLC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23110939.txt b/BAFG/MSBNK-BAFG-CSL23110939.txt index 147fb5be9e7..0642d79268c 100644 --- a/BAFG/MSBNK-BAFG-CSL23110939.txt +++ b/BAFG/MSBNK-BAFG-CSL23110939.txt @@ -15,6 +15,7 @@ CH$SMILES: C[N+](C)(C)Cc1ccc(cc1)C=C CH$IUPAC: InChI=1S/C12H18N/c1-5-11-6-8-12(9-7-11)10-13(2,3)4/h5-9H,1,10H2,2-4H3/q+1 CH$LINK: CAS 46231-82-7 CH$LINK: INCHIKEY WIKAJTNLVCYEQJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109390.txt b/BAFG/MSBNK-BAFG-CSL231109390.txt index 3acfb19a64c..7ae066e0bf8 100644 --- a/BAFG/MSBNK-BAFG-CSL231109390.txt +++ b/BAFG/MSBNK-BAFG-CSL231109390.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCC[N+](C)(Cc1ccccc1)C CH$IUPAC: InChI=1S/C15H26N/c1-4-5-6-10-13-16(2,3)14-15-11-8-7-9-12-15/h7-9,11-12H,4-6,10,13-14H2,1-3H3/q+1 CH$LINK: CAS 22559-57-5 CH$LINK: INCHIKEY OCRHPUCRAFNCMN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093900.txt b/BAFG/MSBNK-BAFG-CSL2311093900.txt index 276ccbb7fd6..e4e706f845a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093900.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093900.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I CH$IUPAC: InChI=1S/C19H26I3N3O9/c1-8(29)25(4-11(32)7-28)17-15(21)12(18(33)23-2-9(30)5-26)14(20)13(16(17)22)19(34)24-3-10(31)6-27/h9-11,26-28,30-32H,2-7H2,1H3,(H,23,33)(H,24,34) CH$LINK: CAS 66108-95-0 CH$LINK: INCHIKEY NTHXOOBQLCIOLC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093901.txt b/BAFG/MSBNK-BAFG-CSL2311093901.txt index 220773723ce..3b709e76523 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093901.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093901.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I CH$IUPAC: InChI=1S/C19H26I3N3O9/c1-8(29)25(4-11(32)7-28)17-15(21)12(18(33)23-2-9(30)5-26)14(20)13(16(17)22)19(34)24-3-10(31)6-27/h9-11,26-28,30-32H,2-7H2,1H3,(H,23,33)(H,24,34) CH$LINK: CAS 66108-95-0 CH$LINK: INCHIKEY NTHXOOBQLCIOLC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093902.txt b/BAFG/MSBNK-BAFG-CSL2311093902.txt index fa0da8beb60..72709231c3a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093902.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093902.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I CH$IUPAC: InChI=1S/C19H26I3N3O9/c1-8(29)25(4-11(32)7-28)17-15(21)12(18(33)23-2-9(30)5-26)14(20)13(16(17)22)19(34)24-3-10(31)6-27/h9-11,26-28,30-32H,2-7H2,1H3,(H,23,33)(H,24,34) CH$LINK: CAS 66108-95-0 CH$LINK: INCHIKEY NTHXOOBQLCIOLC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093903.txt b/BAFG/MSBNK-BAFG-CSL2311093903.txt index 5c9880cce04..aa508bf6277 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093903.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093903.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[C@H](C)[C@@H]1[C@H](C=C[C@@]2(O1)C[C@@H]3C[C@H](O2)C/C=C(/[C@H]([C CH$IUPAC: InChI=1S/C49H75NO13/c1-12-26(2)44-29(5)18-19-48(63-44)24-35-21-34(62-48)17-16-28(4)43(27(3)14-13-15-33-25-56-46-42(51)30(6)20-36(47(52)59-35)49(33,46)53)60-40-23-38(55-11)45(32(8)58-40)61-39-22-37(54-10)41(50-9)31(7)57-39/h13-16,18-20,26-27,29,31-32,34-46,50-51,53H,12,17,21-25H2,1-11H3/b14-13+,28-16+,33-15+/t26-,27-,29-,31-,32-,34+,35-,36-,37-,38-,39-,40-,41+,42+,43-,44+,45-,46+,48+,49+/m0/s1 CH$LINK: CAS 121124-29-6 CH$LINK: INCHIKEY CXEGAUYXQAKHKJ-COFQVFHOSA-N +CH$LINK: ChemOnt CHEMONTID:0000011; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbohydrates and carbohydrate conjugates AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093904.txt b/BAFG/MSBNK-BAFG-CSL2311093904.txt index 4fe0e9b5c39..f525c240dcd 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093904.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093904.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[C@H](C)[C@@H]1[C@H](C=C[C@@]2(O1)C[C@@H]3C[C@H](O2)C/C=C(/[C@H]([C CH$IUPAC: InChI=1S/C49H75NO13/c1-12-26(2)44-29(5)18-19-48(63-44)24-35-21-34(62-48)17-16-28(4)43(27(3)14-13-15-33-25-56-46-42(51)30(6)20-36(47(52)59-35)49(33,46)53)60-40-23-38(55-11)45(32(8)58-40)61-39-22-37(54-10)41(50-9)31(7)57-39/h13-16,18-20,26-27,29,31-32,34-46,50-51,53H,12,17,21-25H2,1-11H3/b14-13+,28-16+,33-15+/t26-,27-,29-,31-,32-,34+,35-,36-,37-,38-,39-,40-,41+,42+,43-,44+,45-,46+,48+,49+/m0/s1 CH$LINK: CAS 121124-29-6 CH$LINK: INCHIKEY CXEGAUYXQAKHKJ-COFQVFHOSA-N +CH$LINK: ChemOnt CHEMONTID:0000011; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbohydrates and carbohydrate conjugates AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093905.txt b/BAFG/MSBNK-BAFG-CSL2311093905.txt index 7de80e4d9a9..807dd9d36a8 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093905.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093905.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[C@H](C)[C@@H]1[C@H](C=C[C@@]2(O1)C[C@@H]3C[C@H](O2)C/C=C(/[C@H]([C CH$IUPAC: InChI=1S/C49H75NO13/c1-12-26(2)44-29(5)18-19-48(63-44)24-35-21-34(62-48)17-16-28(4)43(27(3)14-13-15-33-25-56-46-42(51)30(6)20-36(47(52)59-35)49(33,46)53)60-40-23-38(55-11)45(32(8)58-40)61-39-22-37(54-10)41(50-9)31(7)57-39/h13-16,18-20,26-27,29,31-32,34-46,50-51,53H,12,17,21-25H2,1-11H3/b14-13+,28-16+,33-15+/t26-,27-,29-,31-,32-,34+,35-,36-,37-,38-,39-,40-,41+,42+,43-,44+,45-,46+,48+,49+/m0/s1 CH$LINK: CAS 121124-29-6 CH$LINK: INCHIKEY CXEGAUYXQAKHKJ-COFQVFHOSA-N +CH$LINK: ChemOnt CHEMONTID:0000011; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbohydrates and carbohydrate conjugates AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093906.txt b/BAFG/MSBNK-BAFG-CSL2311093906.txt index aaeab99d67f..8e165ac8c13 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093906.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093906.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[C@H](C)[C@@H]1[C@H](C=C[C@@]2(O1)C[C@@H]3C[C@H](O2)C/C=C(/[C@H]([C CH$IUPAC: InChI=1S/C49H75NO13/c1-12-26(2)44-29(5)18-19-48(63-44)24-35-21-34(62-48)17-16-28(4)43(27(3)14-13-15-33-25-56-46-42(51)30(6)20-36(47(52)59-35)49(33,46)53)60-40-23-38(55-11)45(32(8)58-40)61-39-22-37(54-10)41(50-9)31(7)57-39/h13-16,18-20,26-27,29,31-32,34-46,50-51,53H,12,17,21-25H2,1-11H3/b14-13+,28-16+,33-15+/t26-,27-,29-,31-,32-,34+,35-,36-,37-,38-,39-,40-,41+,42+,43-,44+,45-,46+,48+,49+/m0/s1 CH$LINK: CAS 121124-29-6 CH$LINK: INCHIKEY CXEGAUYXQAKHKJ-COFQVFHOSA-N +CH$LINK: ChemOnt CHEMONTID:0000011; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbohydrates and carbohydrate conjugates AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093907.txt b/BAFG/MSBNK-BAFG-CSL2311093907.txt index 6a5864e5771..15e760e0507 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093907.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093907.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[C@H](C)[C@@H]1[C@H](C=C[C@@]2(O1)C[C@@H]3C[C@H](O2)C/C=C(/[C@H]([C CH$IUPAC: InChI=1S/C49H75NO13/c1-12-26(2)44-29(5)18-19-48(63-44)24-35-21-34(62-48)17-16-28(4)43(27(3)14-13-15-33-25-56-46-42(51)30(6)20-36(47(52)59-35)49(33,46)53)60-40-23-38(55-11)45(32(8)58-40)61-39-22-37(54-10)41(50-9)31(7)57-39/h13-16,18-20,26-27,29,31-32,34-46,50-51,53H,12,17,21-25H2,1-11H3/b14-13+,28-16+,33-15+/t26-,27-,29-,31-,32-,34+,35-,36-,37-,38-,39-,40-,41+,42+,43-,44+,45-,46+,48+,49+/m0/s1 CH$LINK: CAS 121124-29-6 CH$LINK: INCHIKEY CXEGAUYXQAKHKJ-COFQVFHOSA-N +CH$LINK: ChemOnt CHEMONTID:0000011; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbohydrates and carbohydrate conjugates AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093908.txt b/BAFG/MSBNK-BAFG-CSL2311093908.txt index 0ca46d66c77..2d4b039e961 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093908.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093908.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[C@H](C)[C@@H]1[C@H](C=C[C@@]2(O1)C[C@@H]3C[C@H](O2)C/C=C(/[C@H]([C CH$IUPAC: InChI=1S/C49H75NO13/c1-12-26(2)44-29(5)18-19-48(63-44)24-35-21-34(62-48)17-16-28(4)43(27(3)14-13-15-33-25-56-46-42(51)30(6)20-36(47(52)59-35)49(33,46)53)60-40-23-38(55-11)45(32(8)58-40)61-39-22-37(54-10)41(50-9)31(7)57-39/h13-16,18-20,26-27,29,31-32,34-46,50-51,53H,12,17,21-25H2,1-11H3/b14-13+,28-16+,33-15+/t26-,27-,29-,31-,32-,34+,35-,36-,37-,38-,39-,40-,41+,42+,43-,44+,45-,46+,48+,49+/m0/s1 CH$LINK: CAS 121124-29-6 CH$LINK: INCHIKEY CXEGAUYXQAKHKJ-COFQVFHOSA-N +CH$LINK: ChemOnt CHEMONTID:0000011; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbohydrates and carbohydrate conjugates AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093909.txt b/BAFG/MSBNK-BAFG-CSL2311093909.txt index d5521f02329..9095ced7f9d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093909.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093909.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[C@H](C)[C@@H]1[C@H](C=C[C@@]2(O1)C[C@@H]3C[C@H](O2)C/C=C(/[C@H]([C CH$IUPAC: InChI=1S/C49H75NO13/c1-12-26(2)44-29(5)18-19-48(63-44)24-35-21-34(62-48)17-16-28(4)43(27(3)14-13-15-33-25-56-46-42(51)30(6)20-36(47(52)59-35)49(33,46)53)60-40-23-38(55-11)45(32(8)58-40)61-39-22-37(54-10)41(50-9)31(7)57-39/h13-16,18-20,26-27,29,31-32,34-46,50-51,53H,12,17,21-25H2,1-11H3/b14-13+,28-16+,33-15+/t26-,27-,29-,31-,32-,34+,35-,36-,37-,38-,39-,40-,41+,42+,43-,44+,45-,46+,48+,49+/m0/s1 CH$LINK: CAS 121124-29-6 CH$LINK: INCHIKEY CXEGAUYXQAKHKJ-COFQVFHOSA-N +CH$LINK: ChemOnt CHEMONTID:0000011; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbohydrates and carbohydrate conjugates AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109391.txt b/BAFG/MSBNK-BAFG-CSL231109391.txt index f5d56c5980b..6b13411e3e5 100644 --- a/BAFG/MSBNK-BAFG-CSL231109391.txt +++ b/BAFG/MSBNK-BAFG-CSL231109391.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCC[N+](C)(Cc1ccccc1)C CH$IUPAC: InChI=1S/C15H26N/c1-4-5-6-10-13-16(2,3)14-15-11-8-7-9-12-15/h7-9,11-12H,4-6,10,13-14H2,1-3H3/q+1 CH$LINK: CAS 22559-57-5 CH$LINK: INCHIKEY OCRHPUCRAFNCMN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093910.txt b/BAFG/MSBNK-BAFG-CSL2311093910.txt index 476932ef162..abb5644e579 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093910.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093910.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[C@H](C)[C@@H]1[C@H](C=C[C@@]2(O1)C[C@@H]3C[C@H](O2)C/C=C(/[C@H]([C CH$IUPAC: InChI=1S/C49H75NO13/c1-12-26(2)44-29(5)18-19-48(63-44)24-35-21-34(62-48)17-16-28(4)43(27(3)14-13-15-33-25-56-46-42(51)30(6)20-36(47(52)59-35)49(33,46)53)60-40-23-38(55-11)45(32(8)58-40)61-39-22-37(54-10)41(50-9)31(7)57-39/h13-16,18-20,26-27,29,31-32,34-46,50-51,53H,12,17,21-25H2,1-11H3/b14-13+,28-16+,33-15+/t26-,27-,29-,31-,32-,34+,35-,36-,37-,38-,39-,40-,41+,42+,43-,44+,45-,46+,48+,49+/m0/s1 CH$LINK: CAS 121124-29-6 CH$LINK: INCHIKEY CXEGAUYXQAKHKJ-COFQVFHOSA-N +CH$LINK: ChemOnt CHEMONTID:0000011; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbohydrates and carbohydrate conjugates AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093911.txt b/BAFG/MSBNK-BAFG-CSL2311093911.txt index c2d1f0efae1..f349268873a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093911.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093911.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[C@H](C)[C@@H]1[C@H](C=C[C@@]2(O1)C[C@@H]3C[C@H](O2)C/C=C(/[C@H]([C CH$IUPAC: InChI=1S/C49H75NO13/c1-12-26(2)44-29(5)18-19-48(63-44)24-35-21-34(62-48)17-16-28(4)43(27(3)14-13-15-33-25-56-46-42(51)30(6)20-36(47(52)59-35)49(33,46)53)60-40-23-38(55-11)45(32(8)58-40)61-39-22-37(54-10)41(50-9)31(7)57-39/h13-16,18-20,26-27,29,31-32,34-46,50-51,53H,12,17,21-25H2,1-11H3/b14-13+,28-16+,33-15+/t26-,27-,29-,31-,32-,34+,35-,36-,37-,38-,39-,40-,41+,42+,43-,44+,45-,46+,48+,49+/m0/s1 CH$LINK: CAS 121124-29-6 CH$LINK: INCHIKEY CXEGAUYXQAKHKJ-COFQVFHOSA-N +CH$LINK: ChemOnt CHEMONTID:0000011; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbohydrates and carbohydrate conjugates AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093912.txt b/BAFG/MSBNK-BAFG-CSL2311093912.txt index e06926d56ca..95e5da4e3cc 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093912.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093912.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[C@H](C)[C@@H]1[C@H](C=C[C@@]2(O1)C[C@@H]3C[C@H](O2)C/C=C(/[C@H]([C CH$IUPAC: InChI=1S/C49H75NO13/c1-12-26(2)44-29(5)18-19-48(63-44)24-35-21-34(62-48)17-16-28(4)43(27(3)14-13-15-33-25-56-46-42(51)30(6)20-36(47(52)59-35)49(33,46)53)60-40-23-38(55-11)45(32(8)58-40)61-39-22-37(54-10)41(50-9)31(7)57-39/h13-16,18-20,26-27,29,31-32,34-46,50-51,53H,12,17,21-25H2,1-11H3/b14-13+,28-16+,33-15+/t26-,27-,29-,31-,32-,34+,35-,36-,37-,38-,39-,40-,41+,42+,43-,44+,45-,46+,48+,49+/m0/s1 CH$LINK: CAS 121124-29-6 CH$LINK: INCHIKEY CXEGAUYXQAKHKJ-COFQVFHOSA-N +CH$LINK: ChemOnt CHEMONTID:0000011; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbohydrates and carbohydrate conjugates AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093913.txt b/BAFG/MSBNK-BAFG-CSL2311093913.txt index 859485e4453..33233867b27 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093913.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093913.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[C@H](C)[C@@H]1[C@H](C=C[C@@]2(O1)C[C@@H]3C[C@H](O2)C/C=C(/[C@H]([C CH$IUPAC: InChI=1S/C49H75NO13/c1-12-26(2)44-29(5)18-19-48(63-44)24-35-21-34(62-48)17-16-28(4)43(27(3)14-13-15-33-25-56-46-42(51)30(6)20-36(47(52)59-35)49(33,46)53)60-40-23-38(55-11)45(32(8)58-40)61-39-22-37(54-10)41(50-9)31(7)57-39/h13-16,18-20,26-27,29,31-32,34-46,50-51,53H,12,17,21-25H2,1-11H3/b14-13+,28-16+,33-15+/t26-,27-,29-,31-,32-,34+,35-,36-,37-,38-,39-,40-,41+,42+,43-,44+,45-,46+,48+,49+/m0/s1 CH$LINK: CAS 121124-29-6 CH$LINK: INCHIKEY CXEGAUYXQAKHKJ-COFQVFHOSA-N +CH$LINK: ChemOnt CHEMONTID:0000011; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbohydrates and carbohydrate conjugates AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093914.txt b/BAFG/MSBNK-BAFG-CSL2311093914.txt index c61e5f930d3..a41fee72dc4 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093914.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093914.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[C@H](C)[C@@H]1[C@H](C=C[C@@]2(O1)C[C@@H]3C[C@H](O2)C/C=C(/[C@H]([C CH$IUPAC: InChI=1S/C49H75NO13/c1-12-26(2)44-29(5)18-19-48(63-44)24-35-21-34(62-48)17-16-28(4)43(27(3)14-13-15-33-25-56-46-42(51)30(6)20-36(47(52)59-35)49(33,46)53)60-40-23-38(55-11)45(32(8)58-40)61-39-22-37(54-10)41(50-9)31(7)57-39/h13-16,18-20,26-27,29,31-32,34-46,50-51,53H,12,17,21-25H2,1-11H3/b14-13+,28-16+,33-15+/t26-,27-,29-,31-,32-,34+,35-,36-,37-,38-,39-,40-,41+,42+,43-,44+,45-,46+,48+,49+/m0/s1 CH$LINK: CAS 121124-29-6 CH$LINK: INCHIKEY CXEGAUYXQAKHKJ-COFQVFHOSA-N +CH$LINK: ChemOnt CHEMONTID:0000011; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbohydrates and carbohydrate conjugates AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093915.txt b/BAFG/MSBNK-BAFG-CSL2311093915.txt index 5c4d02fb7d1..535239fc121 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093915.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093915.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[C@H](C)[C@@H]1[C@H](C=C[C@@]2(O1)C[C@@H]3C[C@H](O2)C/C=C(/[C@H]([C CH$IUPAC: InChI=1S/C49H75NO13/c1-12-26(2)44-29(5)18-19-48(63-44)24-35-21-34(62-48)17-16-28(4)43(27(3)14-13-15-33-25-56-46-42(51)30(6)20-36(47(52)59-35)49(33,46)53)60-40-23-38(55-11)45(32(8)58-40)61-39-22-37(54-10)41(50-9)31(7)57-39/h13-16,18-20,26-27,29,31-32,34-46,50-51,53H,12,17,21-25H2,1-11H3/b14-13+,28-16+,33-15+/t26-,27-,29-,31-,32-,34+,35-,36-,37-,38-,39-,40-,41+,42+,43-,44+,45-,46+,48+,49+/m0/s1 CH$LINK: CAS 121124-29-6 CH$LINK: INCHIKEY CXEGAUYXQAKHKJ-COFQVFHOSA-N +CH$LINK: ChemOnt CHEMONTID:0000011; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbohydrates and carbohydrate conjugates AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093916.txt b/BAFG/MSBNK-BAFG-CSL2311093916.txt index 6d857943281..4103f4ea6fe 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093916.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093916.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[C@H](C)[C@@H]1[C@H](C=C[C@@]2(O1)C[C@@H]3C[C@H](O2)C/C=C(/[C@H]([C CH$IUPAC: InChI=1S/C49H75NO13/c1-12-26(2)44-29(5)18-19-48(63-44)24-35-21-34(62-48)17-16-28(4)43(27(3)14-13-15-33-25-56-46-42(51)30(6)20-36(47(52)59-35)49(33,46)53)60-40-23-38(55-11)45(32(8)58-40)61-39-22-37(54-10)41(50-9)31(7)57-39/h13-16,18-20,26-27,29,31-32,34-46,50-51,53H,12,17,21-25H2,1-11H3/b14-13+,28-16+,33-15+/t26-,27-,29-,31-,32-,34+,35-,36-,37-,38-,39-,40-,41+,42+,43-,44+,45-,46+,48+,49+/m0/s1 CH$LINK: CAS 121124-29-6 CH$LINK: INCHIKEY CXEGAUYXQAKHKJ-COFQVFHOSA-N +CH$LINK: ChemOnt CHEMONTID:0000011; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbohydrates and carbohydrate conjugates AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093917.txt b/BAFG/MSBNK-BAFG-CSL2311093917.txt index e5f4552692a..bc55f7b7746 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093917.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093917.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[C@H](C)[C@@H]1[C@H](C=C[C@@]2(O1)C[C@@H]3C[C@H](O2)C/C=C(/[C@H]([C CH$IUPAC: InChI=1S/C49H75NO13/c1-12-26(2)44-29(5)18-19-48(63-44)24-35-21-34(62-48)17-16-28(4)43(27(3)14-13-15-33-25-56-46-42(51)30(6)20-36(47(52)59-35)49(33,46)53)60-40-23-38(55-11)45(32(8)58-40)61-39-22-37(54-10)41(50-9)31(7)57-39/h13-16,18-20,26-27,29,31-32,34-46,50-51,53H,12,17,21-25H2,1-11H3/b14-13+,28-16+,33-15+/t26-,27-,29-,31-,32-,34+,35-,36-,37-,38-,39-,40-,41+,42+,43-,44+,45-,46+,48+,49+/m0/s1 CH$LINK: CAS 121124-29-6 CH$LINK: INCHIKEY CXEGAUYXQAKHKJ-COFQVFHOSA-N +CH$LINK: ChemOnt CHEMONTID:0000011; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbohydrates and carbohydrate conjugates AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093918.txt b/BAFG/MSBNK-BAFG-CSL2311093918.txt index befd4ac46b2..8727f5ca0a8 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093918.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093918.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[C@H](C)[C@@H]1[C@H](C=C[C@@]2(O1)C[C@@H]3C[C@H](O2)C/C=C(/[C@H]([C CH$IUPAC: InChI=1S/C49H75NO13/c1-12-26(2)44-29(5)18-19-48(63-44)24-35-21-34(62-48)17-16-28(4)43(27(3)14-13-15-33-25-56-46-42(51)30(6)20-36(47(52)59-35)49(33,46)53)60-40-23-38(55-11)45(32(8)58-40)61-39-22-37(54-10)41(50-9)31(7)57-39/h13-16,18-20,26-27,29,31-32,34-46,50-51,53H,12,17,21-25H2,1-11H3/b14-13+,28-16+,33-15+/t26-,27-,29-,31-,32-,34+,35-,36-,37-,38-,39-,40-,41+,42+,43-,44+,45-,46+,48+,49+/m0/s1 CH$LINK: CAS 121124-29-6 CH$LINK: INCHIKEY CXEGAUYXQAKHKJ-COFQVFHOSA-N +CH$LINK: ChemOnt CHEMONTID:0000011; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbohydrates and carbohydrate conjugates AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093919.txt b/BAFG/MSBNK-BAFG-CSL2311093919.txt index 2c4872b216f..44ed72d43b1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093919.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093919.txt @@ -15,6 +15,7 @@ CH$SMILES: Cn1cnc(c1Sc2ncnc3nc[nH]c23)[N+]([O-])=O CH$IUPAC: InChI=1S/C9H7N7O2S/c1-15-4-14-7(16(17)18)9(15)19-8-5-6(11-2-10-5)12-3-13-8/h2-4H,1H3,(H,10,11,12,13) CH$LINK: CAS 446-86-6 CH$LINK: INCHIKEY LMEKQMALGUDUQG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004631; Organic compounds; Organosulfur compounds; Thioethers; Aryl thioethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109392.txt b/BAFG/MSBNK-BAFG-CSL231109392.txt index 0b7aaf196ef..4ae05639b17 100644 --- a/BAFG/MSBNK-BAFG-CSL231109392.txt +++ b/BAFG/MSBNK-BAFG-CSL231109392.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCC[N+](C)(Cc1ccccc1)C CH$IUPAC: InChI=1S/C15H26N/c1-4-5-6-10-13-16(2,3)14-15-11-8-7-9-12-15/h7-9,11-12H,4-6,10,13-14H2,1-3H3/q+1 CH$LINK: CAS 22559-57-5 CH$LINK: INCHIKEY OCRHPUCRAFNCMN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093920.txt b/BAFG/MSBNK-BAFG-CSL2311093920.txt index 0e039a80b60..f6eb7dba940 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093920.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093920.txt @@ -15,6 +15,7 @@ CH$SMILES: Cn1cnc(c1Sc2ncnc3nc[nH]c23)[N+]([O-])=O CH$IUPAC: InChI=1S/C9H7N7O2S/c1-15-4-14-7(16(17)18)9(15)19-8-5-6(11-2-10-5)12-3-13-8/h2-4H,1H3,(H,10,11,12,13) CH$LINK: CAS 446-86-6 CH$LINK: INCHIKEY LMEKQMALGUDUQG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004631; Organic compounds; Organosulfur compounds; Thioethers; Aryl thioethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093921.txt b/BAFG/MSBNK-BAFG-CSL2311093921.txt index 35b50b7a282..9a2e8ad53b9 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093921.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093921.txt @@ -15,6 +15,7 @@ CH$SMILES: Cn1cnc(c1Sc2ncnc3nc[nH]c23)[N+]([O-])=O CH$IUPAC: InChI=1S/C9H7N7O2S/c1-15-4-14-7(16(17)18)9(15)19-8-5-6(11-2-10-5)12-3-13-8/h2-4H,1H3,(H,10,11,12,13) CH$LINK: CAS 446-86-6 CH$LINK: INCHIKEY LMEKQMALGUDUQG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004631; Organic compounds; Organosulfur compounds; Thioethers; Aryl thioethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093922.txt b/BAFG/MSBNK-BAFG-CSL2311093922.txt index 520c8649005..c1bcea02782 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093922.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093922.txt @@ -15,6 +15,7 @@ CH$SMILES: Cn1cnc(c1Sc2ncnc3nc[nH]c23)[N+]([O-])=O CH$IUPAC: InChI=1S/C9H7N7O2S/c1-15-4-14-7(16(17)18)9(15)19-8-5-6(11-2-10-5)12-3-13-8/h2-4H,1H3,(H,10,11,12,13) CH$LINK: CAS 446-86-6 CH$LINK: INCHIKEY LMEKQMALGUDUQG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004631; Organic compounds; Organosulfur compounds; Thioethers; Aryl thioethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093923.txt b/BAFG/MSBNK-BAFG-CSL2311093923.txt index a4c0bb51a18..2a1a97de034 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093923.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093923.txt @@ -15,6 +15,7 @@ CH$SMILES: Cn1cnc(c1Sc2ncnc3nc[nH]c23)[N+]([O-])=O CH$IUPAC: InChI=1S/C9H7N7O2S/c1-15-4-14-7(16(17)18)9(15)19-8-5-6(11-2-10-5)12-3-13-8/h2-4H,1H3,(H,10,11,12,13) CH$LINK: CAS 446-86-6 CH$LINK: INCHIKEY LMEKQMALGUDUQG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004631; Organic compounds; Organosulfur compounds; Thioethers; Aryl thioethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093924.txt b/BAFG/MSBNK-BAFG-CSL2311093924.txt index c59bfac8b07..242837118f3 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093924.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093924.txt @@ -15,6 +15,7 @@ CH$SMILES: Cn1cnc(c1Sc2ncnc3nc[nH]c23)[N+]([O-])=O CH$IUPAC: InChI=1S/C9H7N7O2S/c1-15-4-14-7(16(17)18)9(15)19-8-5-6(11-2-10-5)12-3-13-8/h2-4H,1H3,(H,10,11,12,13) CH$LINK: CAS 446-86-6 CH$LINK: INCHIKEY LMEKQMALGUDUQG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004631; Organic compounds; Organosulfur compounds; Thioethers; Aryl thioethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093925.txt b/BAFG/MSBNK-BAFG-CSL2311093925.txt index 37bf03c1397..0c15e0a01c4 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093925.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093925.txt @@ -15,6 +15,7 @@ CH$SMILES: Cn1cnc(c1Sc2ncnc3nc[nH]c23)[N+]([O-])=O CH$IUPAC: InChI=1S/C9H7N7O2S/c1-15-4-14-7(16(17)18)9(15)19-8-5-6(11-2-10-5)12-3-13-8/h2-4H,1H3,(H,10,11,12,13) CH$LINK: CAS 446-86-6 CH$LINK: INCHIKEY LMEKQMALGUDUQG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004631; Organic compounds; Organosulfur compounds; Thioethers; Aryl thioethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093926.txt b/BAFG/MSBNK-BAFG-CSL2311093926.txt index 9406a151438..be1177ebaf4 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093926.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093926.txt @@ -15,6 +15,7 @@ CH$SMILES: Cn1cnc(c1Sc2ncnc3nc[nH]c23)[N+]([O-])=O CH$IUPAC: InChI=1S/C9H7N7O2S/c1-15-4-14-7(16(17)18)9(15)19-8-5-6(11-2-10-5)12-3-13-8/h2-4H,1H3,(H,10,11,12,13) CH$LINK: CAS 446-86-6 CH$LINK: INCHIKEY LMEKQMALGUDUQG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004631; Organic compounds; Organosulfur compounds; Thioethers; Aryl thioethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093927.txt b/BAFG/MSBNK-BAFG-CSL2311093927.txt index 149e949602f..dd2133ae1dd 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093927.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093927.txt @@ -15,6 +15,7 @@ CH$SMILES: Cn1cnc(c1Sc2ncnc3nc[nH]c23)[N+]([O-])=O CH$IUPAC: InChI=1S/C9H7N7O2S/c1-15-4-14-7(16(17)18)9(15)19-8-5-6(11-2-10-5)12-3-13-8/h2-4H,1H3,(H,10,11,12,13) CH$LINK: CAS 446-86-6 CH$LINK: INCHIKEY LMEKQMALGUDUQG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004631; Organic compounds; Organosulfur compounds; Thioethers; Aryl thioethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093928.txt b/BAFG/MSBNK-BAFG-CSL2311093928.txt index 10473d6d4f5..54c10173710 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093928.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093928.txt @@ -15,6 +15,7 @@ CH$SMILES: Cn1cnc(c1Sc2ncnc3nc[nH]c23)[N+]([O-])=O CH$IUPAC: InChI=1S/C9H7N7O2S/c1-15-4-14-7(16(17)18)9(15)19-8-5-6(11-2-10-5)12-3-13-8/h2-4H,1H3,(H,10,11,12,13) CH$LINK: CAS 446-86-6 CH$LINK: INCHIKEY LMEKQMALGUDUQG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004631; Organic compounds; Organosulfur compounds; Thioethers; Aryl thioethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093929.txt b/BAFG/MSBNK-BAFG-CSL2311093929.txt index a82b1ab0972..04ad6287991 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093929.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093929.txt @@ -15,6 +15,7 @@ CH$SMILES: Cn1cnc(c1Sc2ncnc3nc[nH]c23)[N+]([O-])=O CH$IUPAC: InChI=1S/C9H7N7O2S/c1-15-4-14-7(16(17)18)9(15)19-8-5-6(11-2-10-5)12-3-13-8/h2-4H,1H3,(H,10,11,12,13) CH$LINK: CAS 446-86-6 CH$LINK: INCHIKEY LMEKQMALGUDUQG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004631; Organic compounds; Organosulfur compounds; Thioethers; Aryl thioethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109393.txt b/BAFG/MSBNK-BAFG-CSL231109393.txt index 76a31783794..297a9a9ee1d 100644 --- a/BAFG/MSBNK-BAFG-CSL231109393.txt +++ b/BAFG/MSBNK-BAFG-CSL231109393.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCC[N+](C)(Cc1ccccc1)C CH$IUPAC: InChI=1S/C15H26N/c1-4-5-6-10-13-16(2,3)14-15-11-8-7-9-12-15/h7-9,11-12H,4-6,10,13-14H2,1-3H3/q+1 CH$LINK: CAS 22559-57-5 CH$LINK: INCHIKEY OCRHPUCRAFNCMN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093930.txt b/BAFG/MSBNK-BAFG-CSL2311093930.txt index df6ab895331..b3f0f4b205d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093930.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093930.txt @@ -15,6 +15,7 @@ CH$SMILES: Cn1cnc(c1Sc2ncnc3nc[nH]c23)[N+]([O-])=O CH$IUPAC: InChI=1S/C9H7N7O2S/c1-15-4-14-7(16(17)18)9(15)19-8-5-6(11-2-10-5)12-3-13-8/h2-4H,1H3,(H,10,11,12,13) CH$LINK: CAS 446-86-6 CH$LINK: INCHIKEY LMEKQMALGUDUQG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004631; Organic compounds; Organosulfur compounds; Thioethers; Aryl thioethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093931.txt b/BAFG/MSBNK-BAFG-CSL2311093931.txt index a0311dafd40..660e5ea79aa 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093931.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093931.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1nc(NC(C)C)nc(NC(C)C)n1 CH$IUPAC: InChI=1S/C10H19N5O/c1-6(2)11-8-13-9(12-7(3)4)15-10(14-8)16-5/h6-7H,1-5H3,(H2,11,12,13,14,15) CH$LINK: CAS 1610-18-0 CH$LINK: INCHIKEY ISEUFVQQFVOBCY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004105; Organic compounds; Organoheterocyclic compounds; Triazines; 1,3,5-triazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093932.txt b/BAFG/MSBNK-BAFG-CSL2311093932.txt index 5c9beaeca4f..ac434f2589a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093932.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093932.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1nc(NC(C)C)nc(NC(C)C)n1 CH$IUPAC: InChI=1S/C10H19N5O/c1-6(2)11-8-13-9(12-7(3)4)15-10(14-8)16-5/h6-7H,1-5H3,(H2,11,12,13,14,15) CH$LINK: CAS 1610-18-0 CH$LINK: INCHIKEY ISEUFVQQFVOBCY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004105; Organic compounds; Organoheterocyclic compounds; Triazines; 1,3,5-triazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093933.txt b/BAFG/MSBNK-BAFG-CSL2311093933.txt index d7726a03fa7..7e171e798e4 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093933.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093933.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1nc(NC(C)C)nc(NC(C)C)n1 CH$IUPAC: InChI=1S/C10H19N5O/c1-6(2)11-8-13-9(12-7(3)4)15-10(14-8)16-5/h6-7H,1-5H3,(H2,11,12,13,14,15) CH$LINK: CAS 1610-18-0 CH$LINK: INCHIKEY ISEUFVQQFVOBCY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004105; Organic compounds; Organoheterocyclic compounds; Triazines; 1,3,5-triazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093934.txt b/BAFG/MSBNK-BAFG-CSL2311093934.txt index a8bbc3f88e4..41d9b4e9191 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093934.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093934.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1nc(NC(C)C)nc(NC(C)C)n1 CH$IUPAC: InChI=1S/C10H19N5O/c1-6(2)11-8-13-9(12-7(3)4)15-10(14-8)16-5/h6-7H,1-5H3,(H2,11,12,13,14,15) CH$LINK: CAS 1610-18-0 CH$LINK: INCHIKEY ISEUFVQQFVOBCY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004105; Organic compounds; Organoheterocyclic compounds; Triazines; 1,3,5-triazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093935.txt b/BAFG/MSBNK-BAFG-CSL2311093935.txt index 2a367ed3f8c..a92ff734f13 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093935.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093935.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1nc(NC(C)C)nc(NC(C)C)n1 CH$IUPAC: InChI=1S/C10H19N5O/c1-6(2)11-8-13-9(12-7(3)4)15-10(14-8)16-5/h6-7H,1-5H3,(H2,11,12,13,14,15) CH$LINK: CAS 1610-18-0 CH$LINK: INCHIKEY ISEUFVQQFVOBCY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004105; Organic compounds; Organoheterocyclic compounds; Triazines; 1,3,5-triazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093936.txt b/BAFG/MSBNK-BAFG-CSL2311093936.txt index 52cbcdaa6a3..853a41dd32e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093936.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093936.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1nc(NC(C)C)nc(NC(C)C)n1 CH$IUPAC: InChI=1S/C10H19N5O/c1-6(2)11-8-13-9(12-7(3)4)15-10(14-8)16-5/h6-7H,1-5H3,(H2,11,12,13,14,15) CH$LINK: CAS 1610-18-0 CH$LINK: INCHIKEY ISEUFVQQFVOBCY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004105; Organic compounds; Organoheterocyclic compounds; Triazines; 1,3,5-triazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093937.txt b/BAFG/MSBNK-BAFG-CSL2311093937.txt index f97980ae1a9..25200824d77 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093937.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093937.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1nc(NC(C)C)nc(NC(C)C)n1 CH$IUPAC: InChI=1S/C10H19N5O/c1-6(2)11-8-13-9(12-7(3)4)15-10(14-8)16-5/h6-7H,1-5H3,(H2,11,12,13,14,15) CH$LINK: CAS 1610-18-0 CH$LINK: INCHIKEY ISEUFVQQFVOBCY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004105; Organic compounds; Organoheterocyclic compounds; Triazines; 1,3,5-triazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093938.txt b/BAFG/MSBNK-BAFG-CSL2311093938.txt index 8749cc13400..559be6677d2 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093938.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093938.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1nc(NC(C)C)nc(NC(C)C)n1 CH$IUPAC: InChI=1S/C10H19N5O/c1-6(2)11-8-13-9(12-7(3)4)15-10(14-8)16-5/h6-7H,1-5H3,(H2,11,12,13,14,15) CH$LINK: CAS 1610-18-0 CH$LINK: INCHIKEY ISEUFVQQFVOBCY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004105; Organic compounds; Organoheterocyclic compounds; Triazines; 1,3,5-triazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093939.txt b/BAFG/MSBNK-BAFG-CSL2311093939.txt index bf6cca0b104..1d8d08237a7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093939.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093939.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1nc(NC(C)C)nc(NC(C)C)n1 CH$IUPAC: InChI=1S/C10H19N5O/c1-6(2)11-8-13-9(12-7(3)4)15-10(14-8)16-5/h6-7H,1-5H3,(H2,11,12,13,14,15) CH$LINK: CAS 1610-18-0 CH$LINK: INCHIKEY ISEUFVQQFVOBCY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004105; Organic compounds; Organoheterocyclic compounds; Triazines; 1,3,5-triazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109394.txt b/BAFG/MSBNK-BAFG-CSL231109394.txt index 4ddcc762955..c0a8b5f508c 100644 --- a/BAFG/MSBNK-BAFG-CSL231109394.txt +++ b/BAFG/MSBNK-BAFG-CSL231109394.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCC[N+](C)(Cc1ccccc1)C CH$IUPAC: InChI=1S/C15H26N/c1-4-5-6-10-13-16(2,3)14-15-11-8-7-9-12-15/h7-9,11-12H,4-6,10,13-14H2,1-3H3/q+1 CH$LINK: CAS 22559-57-5 CH$LINK: INCHIKEY OCRHPUCRAFNCMN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093940.txt b/BAFG/MSBNK-BAFG-CSL2311093940.txt index fb9edce2d7d..c71db9351a5 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093940.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093940.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1nc(NC(C)C)nc(NC(C)C)n1 CH$IUPAC: InChI=1S/C10H19N5O/c1-6(2)11-8-13-9(12-7(3)4)15-10(14-8)16-5/h6-7H,1-5H3,(H2,11,12,13,14,15) CH$LINK: CAS 1610-18-0 CH$LINK: INCHIKEY ISEUFVQQFVOBCY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004105; Organic compounds; Organoheterocyclic compounds; Triazines; 1,3,5-triazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093941.txt b/BAFG/MSBNK-BAFG-CSL2311093941.txt index 61731f15da5..f8ff2439906 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093941.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093941.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1nc(NC(C)C)nc(NC(C)C)n1 CH$IUPAC: InChI=1S/C10H19N5O/c1-6(2)11-8-13-9(12-7(3)4)15-10(14-8)16-5/h6-7H,1-5H3,(H2,11,12,13,14,15) CH$LINK: CAS 1610-18-0 CH$LINK: INCHIKEY ISEUFVQQFVOBCY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004105; Organic compounds; Organoheterocyclic compounds; Triazines; 1,3,5-triazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093942.txt b/BAFG/MSBNK-BAFG-CSL2311093942.txt index 02dfc5b347a..add82fedddb 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093942.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093942.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1nc(NC(C)C)nc(NC(C)C)n1 CH$IUPAC: InChI=1S/C10H19N5O/c1-6(2)11-8-13-9(12-7(3)4)15-10(14-8)16-5/h6-7H,1-5H3,(H2,11,12,13,14,15) CH$LINK: CAS 1610-18-0 CH$LINK: INCHIKEY ISEUFVQQFVOBCY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004105; Organic compounds; Organoheterocyclic compounds; Triazines; 1,3,5-triazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093943.txt b/BAFG/MSBNK-BAFG-CSL2311093943.txt index 6df8bea6e50..d5c9862c06b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093943.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093943.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1nc(NC(C)C)nc(NC(C)C)n1 CH$IUPAC: InChI=1S/C10H19N5O/c1-6(2)11-8-13-9(12-7(3)4)15-10(14-8)16-5/h6-7H,1-5H3,(H2,11,12,13,14,15) CH$LINK: CAS 1610-18-0 CH$LINK: INCHIKEY ISEUFVQQFVOBCY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004105; Organic compounds; Organoheterocyclic compounds; Triazines; 1,3,5-triazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093944.txt b/BAFG/MSBNK-BAFG-CSL2311093944.txt index 09beba996b6..a39ffee8ba8 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093944.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093944.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1nc(NC(C)C)nc(NC(C)C)n1 CH$IUPAC: InChI=1S/C10H19N5O/c1-6(2)11-8-13-9(12-7(3)4)15-10(14-8)16-5/h6-7H,1-5H3,(H2,11,12,13,14,15) CH$LINK: CAS 1610-18-0 CH$LINK: INCHIKEY ISEUFVQQFVOBCY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004105; Organic compounds; Organoheterocyclic compounds; Triazines; 1,3,5-triazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093945.txt b/BAFG/MSBNK-BAFG-CSL2311093945.txt index 30cef138c09..d259c63a980 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093945.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093945.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1nc(NC(C)C)nc(NC(C)C)n1 CH$IUPAC: InChI=1S/C10H19N5O/c1-6(2)11-8-13-9(12-7(3)4)15-10(14-8)16-5/h6-7H,1-5H3,(H2,11,12,13,14,15) CH$LINK: CAS 1610-18-0 CH$LINK: INCHIKEY ISEUFVQQFVOBCY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004105; Organic compounds; Organoheterocyclic compounds; Triazines; 1,3,5-triazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093946.txt b/BAFG/MSBNK-BAFG-CSL2311093946.txt index ac04e219319..1a6305db65c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093946.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093946.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1nc(NC(C)C)nc(NC(C)C)n1 CH$IUPAC: InChI=1S/C10H19N5O/c1-6(2)11-8-13-9(12-7(3)4)15-10(14-8)16-5/h6-7H,1-5H3,(H2,11,12,13,14,15) CH$LINK: CAS 1610-18-0 CH$LINK: INCHIKEY ISEUFVQQFVOBCY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004105; Organic compounds; Organoheterocyclic compounds; Triazines; 1,3,5-triazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093947.txt b/BAFG/MSBNK-BAFG-CSL2311093947.txt index 5ca3c6b1ade..90666b07741 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093947.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093947.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1cc(cc(OC)c1OC)C(O)=O CH$IUPAC: InChI=1S/C10H12O5/c1-13-7-4-6(10(11)12)5-8(14-2)9(7)15-3/h4-5H,1-3H3,(H,11,12) CH$LINK: CAS 118-41-2 CH$LINK: INCHIKEY SJSOFNCYXJUNBT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093948.txt b/BAFG/MSBNK-BAFG-CSL2311093948.txt index 39ed63e8585..088851fcbe6 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093948.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093948.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1cc(cc(OC)c1OC)C(O)=O CH$IUPAC: InChI=1S/C10H12O5/c1-13-7-4-6(10(11)12)5-8(14-2)9(7)15-3/h4-5H,1-3H3,(H,11,12) CH$LINK: CAS 118-41-2 CH$LINK: INCHIKEY SJSOFNCYXJUNBT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093949.txt b/BAFG/MSBNK-BAFG-CSL2311093949.txt index e202d068d7e..662365c776a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093949.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093949.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1cc(cc(OC)c1OC)C(O)=O CH$IUPAC: InChI=1S/C10H12O5/c1-13-7-4-6(10(11)12)5-8(14-2)9(7)15-3/h4-5H,1-3H3,(H,11,12) CH$LINK: CAS 118-41-2 CH$LINK: INCHIKEY SJSOFNCYXJUNBT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109395.txt b/BAFG/MSBNK-BAFG-CSL231109395.txt index 2cb72c5e894..5aa28c9b1f8 100644 --- a/BAFG/MSBNK-BAFG-CSL231109395.txt +++ b/BAFG/MSBNK-BAFG-CSL231109395.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCC[N+](C)(Cc1ccccc1)C CH$IUPAC: InChI=1S/C15H26N/c1-4-5-6-10-13-16(2,3)14-15-11-8-7-9-12-15/h7-9,11-12H,4-6,10,13-14H2,1-3H3/q+1 CH$LINK: CAS 22559-57-5 CH$LINK: INCHIKEY OCRHPUCRAFNCMN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093950.txt b/BAFG/MSBNK-BAFG-CSL2311093950.txt index d97db11e1c3..d3d6b9a3d43 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093950.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093950.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1cc(cc(OC)c1OC)C(O)=O CH$IUPAC: InChI=1S/C10H12O5/c1-13-7-4-6(10(11)12)5-8(14-2)9(7)15-3/h4-5H,1-3H3,(H,11,12) CH$LINK: CAS 118-41-2 CH$LINK: INCHIKEY SJSOFNCYXJUNBT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093951.txt b/BAFG/MSBNK-BAFG-CSL2311093951.txt index 02c86a7cdd9..f2fa79f670b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093951.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093951.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1cc(cc(OC)c1OC)C(O)=O CH$IUPAC: InChI=1S/C10H12O5/c1-13-7-4-6(10(11)12)5-8(14-2)9(7)15-3/h4-5H,1-3H3,(H,11,12) CH$LINK: CAS 118-41-2 CH$LINK: INCHIKEY SJSOFNCYXJUNBT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093952.txt b/BAFG/MSBNK-BAFG-CSL2311093952.txt index cf6b59eab13..cc85a59e013 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093952.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093952.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1cc(cc(OC)c1OC)C(O)=O CH$IUPAC: InChI=1S/C10H12O5/c1-13-7-4-6(10(11)12)5-8(14-2)9(7)15-3/h4-5H,1-3H3,(H,11,12) CH$LINK: CAS 118-41-2 CH$LINK: INCHIKEY SJSOFNCYXJUNBT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093953.txt b/BAFG/MSBNK-BAFG-CSL2311093953.txt index f586e376019..caccc372e31 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093953.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093953.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1cc(cc(OC)c1OC)C(O)=O CH$IUPAC: InChI=1S/C10H12O5/c1-13-7-4-6(10(11)12)5-8(14-2)9(7)15-3/h4-5H,1-3H3,(H,11,12) CH$LINK: CAS 118-41-2 CH$LINK: INCHIKEY SJSOFNCYXJUNBT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093954.txt b/BAFG/MSBNK-BAFG-CSL2311093954.txt index aa3bab08634..9c973d905c3 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093954.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093954.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1cc(cc(OC)c1OC)C(O)=O CH$IUPAC: InChI=1S/C10H12O5/c1-13-7-4-6(10(11)12)5-8(14-2)9(7)15-3/h4-5H,1-3H3,(H,11,12) CH$LINK: CAS 118-41-2 CH$LINK: INCHIKEY SJSOFNCYXJUNBT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093955.txt b/BAFG/MSBNK-BAFG-CSL2311093955.txt index 08a72055f05..a4ba3943f56 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093955.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093955.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1cc(cc(OC)c1OC)C(O)=O CH$IUPAC: InChI=1S/C10H12O5/c1-13-7-4-6(10(11)12)5-8(14-2)9(7)15-3/h4-5H,1-3H3,(H,11,12) CH$LINK: CAS 118-41-2 CH$LINK: INCHIKEY SJSOFNCYXJUNBT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093956.txt b/BAFG/MSBNK-BAFG-CSL2311093956.txt index 8db2efcd654..51fc5124297 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093956.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093956.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1cc(cc(OC)c1OC)C(O)=O CH$IUPAC: InChI=1S/C10H12O5/c1-13-7-4-6(10(11)12)5-8(14-2)9(7)15-3/h4-5H,1-3H3,(H,11,12) CH$LINK: CAS 118-41-2 CH$LINK: INCHIKEY SJSOFNCYXJUNBT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093957.txt b/BAFG/MSBNK-BAFG-CSL2311093957.txt index 720db7f4ad8..9a8f7a59e1e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093957.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093957.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1cc(cc(OC)c1OC)C(O)=O CH$IUPAC: InChI=1S/C10H12O5/c1-13-7-4-6(10(11)12)5-8(14-2)9(7)15-3/h4-5H,1-3H3,(H,11,12) CH$LINK: CAS 118-41-2 CH$LINK: INCHIKEY SJSOFNCYXJUNBT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093958.txt b/BAFG/MSBNK-BAFG-CSL2311093958.txt index e0a6b6bb484..294680addc8 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093958.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093958.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1cc(cc(OC)c1OC)C(O)=O CH$IUPAC: InChI=1S/C10H12O5/c1-13-7-4-6(10(11)12)5-8(14-2)9(7)15-3/h4-5H,1-3H3,(H,11,12) CH$LINK: CAS 118-41-2 CH$LINK: INCHIKEY SJSOFNCYXJUNBT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093959.txt b/BAFG/MSBNK-BAFG-CSL2311093959.txt index 0cc0f3abd02..fb7fd56fc1f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093959.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093959.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1cc(cc(OC)c1OC)C(O)=O CH$IUPAC: InChI=1S/C10H12O5/c1-13-7-4-6(10(11)12)5-8(14-2)9(7)15-3/h4-5H,1-3H3,(H,11,12) CH$LINK: CAS 118-41-2 CH$LINK: INCHIKEY SJSOFNCYXJUNBT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109396.txt b/BAFG/MSBNK-BAFG-CSL231109396.txt index 683603391f7..ad754d8679d 100644 --- a/BAFG/MSBNK-BAFG-CSL231109396.txt +++ b/BAFG/MSBNK-BAFG-CSL231109396.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCC[N+](C)(Cc1ccccc1)C CH$IUPAC: InChI=1S/C15H26N/c1-4-5-6-10-13-16(2,3)14-15-11-8-7-9-12-15/h7-9,11-12H,4-6,10,13-14H2,1-3H3/q+1 CH$LINK: CAS 22559-57-5 CH$LINK: INCHIKEY OCRHPUCRAFNCMN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093960.txt b/BAFG/MSBNK-BAFG-CSL2311093960.txt index 1874f34f50f..ed2a0dc0ab8 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093960.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093960.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1cc(cc(OC)c1OC)C(O)=O CH$IUPAC: InChI=1S/C10H12O5/c1-13-7-4-6(10(11)12)5-8(14-2)9(7)15-3/h4-5H,1-3H3,(H,11,12) CH$LINK: CAS 118-41-2 CH$LINK: INCHIKEY SJSOFNCYXJUNBT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093961.txt b/BAFG/MSBNK-BAFG-CSL2311093961.txt index eae302faabc..3fcb42eae79 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093961.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093961.txt @@ -15,6 +15,7 @@ CH$SMILES: CNC(=C[N+](=O)[O-])NCCSCC1=CC=C(O1)CN(C)C CH$IUPAC: InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3 CH$LINK: CAS 66357-35-5 CH$LINK: INCHIKEY VMXUWOKSQNHOCA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093962.txt b/BAFG/MSBNK-BAFG-CSL2311093962.txt index 837e401b8d6..6a9da4ba84c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093962.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093962.txt @@ -15,6 +15,7 @@ CH$SMILES: CNC(=C[N+](=O)[O-])NCCSCC1=CC=C(O1)CN(C)C CH$IUPAC: InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3 CH$LINK: CAS 66357-35-5 CH$LINK: INCHIKEY VMXUWOKSQNHOCA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093963.txt b/BAFG/MSBNK-BAFG-CSL2311093963.txt index fa66c07112c..5558df36a3f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093963.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093963.txt @@ -15,6 +15,7 @@ CH$SMILES: CNC(=C[N+](=O)[O-])NCCSCC1=CC=C(O1)CN(C)C CH$IUPAC: InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3 CH$LINK: CAS 66357-35-5 CH$LINK: INCHIKEY VMXUWOKSQNHOCA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093964.txt b/BAFG/MSBNK-BAFG-CSL2311093964.txt index ae92c0f1b68..83d0f2567ef 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093964.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093964.txt @@ -15,6 +15,7 @@ CH$SMILES: CNC(=C[N+](=O)[O-])NCCSCC1=CC=C(O1)CN(C)C CH$IUPAC: InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3 CH$LINK: CAS 66357-35-5 CH$LINK: INCHIKEY VMXUWOKSQNHOCA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093965.txt b/BAFG/MSBNK-BAFG-CSL2311093965.txt index 3d0c38fdec3..a168e91d89a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093965.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093965.txt @@ -15,6 +15,7 @@ CH$SMILES: CNC(=C[N+](=O)[O-])NCCSCC1=CC=C(O1)CN(C)C CH$IUPAC: InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3 CH$LINK: CAS 66357-35-5 CH$LINK: INCHIKEY VMXUWOKSQNHOCA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093966.txt b/BAFG/MSBNK-BAFG-CSL2311093966.txt index 42b68988d79..27b77671bfb 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093966.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093966.txt @@ -15,6 +15,7 @@ CH$SMILES: CNC(=C[N+](=O)[O-])NCCSCC1=CC=C(O1)CN(C)C CH$IUPAC: InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3 CH$LINK: CAS 66357-35-5 CH$LINK: INCHIKEY VMXUWOKSQNHOCA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093967.txt b/BAFG/MSBNK-BAFG-CSL2311093967.txt index 4ab3626ad3a..4538c92d6ed 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093967.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093967.txt @@ -15,6 +15,7 @@ CH$SMILES: CNC(=C[N+](=O)[O-])NCCSCC1=CC=C(O1)CN(C)C CH$IUPAC: InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3 CH$LINK: CAS 66357-35-5 CH$LINK: INCHIKEY VMXUWOKSQNHOCA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093968.txt b/BAFG/MSBNK-BAFG-CSL2311093968.txt index b070138d768..3a478e84f2f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093968.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093968.txt @@ -15,6 +15,7 @@ CH$SMILES: CNC(=C[N+](=O)[O-])NCCSCC1=CC=C(O1)CN(C)C CH$IUPAC: InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3 CH$LINK: CAS 66357-35-5 CH$LINK: INCHIKEY VMXUWOKSQNHOCA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093969.txt b/BAFG/MSBNK-BAFG-CSL2311093969.txt index 88d98bd83ea..970df0ababc 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093969.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093969.txt @@ -15,6 +15,7 @@ CH$SMILES: CNC(=C[N+](=O)[O-])NCCSCC1=CC=C(O1)CN(C)C CH$IUPAC: InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3 CH$LINK: CAS 66357-35-5 CH$LINK: INCHIKEY VMXUWOKSQNHOCA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109397.txt b/BAFG/MSBNK-BAFG-CSL231109397.txt index 4a449fa6fbe..3134a9227ef 100644 --- a/BAFG/MSBNK-BAFG-CSL231109397.txt +++ b/BAFG/MSBNK-BAFG-CSL231109397.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCC[N+](C)(Cc1ccccc1)C CH$IUPAC: InChI=1S/C15H26N/c1-4-5-6-10-13-16(2,3)14-15-11-8-7-9-12-15/h7-9,11-12H,4-6,10,13-14H2,1-3H3/q+1 CH$LINK: CAS 22559-57-5 CH$LINK: INCHIKEY OCRHPUCRAFNCMN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093970.txt b/BAFG/MSBNK-BAFG-CSL2311093970.txt index 6c979bd2a39..4d5eb5ddc01 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093970.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093970.txt @@ -15,6 +15,7 @@ CH$SMILES: CNC(=C[N+](=O)[O-])NCCSCC1=CC=C(O1)CN(C)C CH$IUPAC: InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3 CH$LINK: CAS 66357-35-5 CH$LINK: INCHIKEY VMXUWOKSQNHOCA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093971.txt b/BAFG/MSBNK-BAFG-CSL2311093971.txt index 9c50b1dfe7f..10725d5f3b2 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093971.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093971.txt @@ -15,6 +15,7 @@ CH$SMILES: CNC(=C[N+](=O)[O-])NCCSCC1=CC=C(O1)CN(C)C CH$IUPAC: InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3 CH$LINK: CAS 66357-35-5 CH$LINK: INCHIKEY VMXUWOKSQNHOCA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093972.txt b/BAFG/MSBNK-BAFG-CSL2311093972.txt index 74adeb291aa..c1332168cb3 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093972.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093972.txt @@ -15,6 +15,7 @@ CH$SMILES: CNC(=C[N+](=O)[O-])NCCSCC1=CC=C(O1)CN(C)C CH$IUPAC: InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3 CH$LINK: CAS 66357-35-5 CH$LINK: INCHIKEY VMXUWOKSQNHOCA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093973.txt b/BAFG/MSBNK-BAFG-CSL2311093973.txt index 07fdb7ac351..c14e2df8f0d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093973.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093973.txt @@ -15,6 +15,7 @@ CH$SMILES: CNC(=C[N+](=O)[O-])NCCSCC1=CC=C(O1)CN(C)C CH$IUPAC: InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3 CH$LINK: CAS 66357-35-5 CH$LINK: INCHIKEY VMXUWOKSQNHOCA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093974.txt b/BAFG/MSBNK-BAFG-CSL2311093974.txt index ebd8c902fe0..a37c9fc25ad 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093974.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093974.txt @@ -15,6 +15,7 @@ CH$SMILES: CNC(=C[N+](=O)[O-])NCCSCC1=CC=C(O1)CN(C)C CH$IUPAC: InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3 CH$LINK: CAS 66357-35-5 CH$LINK: INCHIKEY VMXUWOKSQNHOCA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093975.txt b/BAFG/MSBNK-BAFG-CSL2311093975.txt index 35e067b820f..ca736f7c986 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093975.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093975.txt @@ -15,6 +15,7 @@ CH$SMILES: CNC(=C[N+](=O)[O-])NCCSCC1=CC=C(O1)CN(C)C CH$IUPAC: InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3 CH$LINK: CAS 66357-35-5 CH$LINK: INCHIKEY VMXUWOKSQNHOCA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093976.txt b/BAFG/MSBNK-BAFG-CSL2311093976.txt index 2acdddd64dc..9c49ea196cf 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093976.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093976.txt @@ -15,6 +15,7 @@ CH$SMILES: CNC(=C[N+](=O)[O-])NCCSCC1=CC=C(O1)CN(C)C CH$IUPAC: InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3 CH$LINK: CAS 66357-35-5 CH$LINK: INCHIKEY VMXUWOKSQNHOCA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093977.txt b/BAFG/MSBNK-BAFG-CSL2311093977.txt index 17c88ab62b0..612aaa81abc 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093977.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093977.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1N(C(=O)C(=C1C)NC=O)c2ccccc2 CH$IUPAC: InChI=1S/C12H13N3O2/c1-9-11(13-8-16)12(17)15(14(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3,(H,13,16) CH$LINK: CAS 1672-58-8 CH$LINK: INCHIKEY WSJBSKRPKADYRQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000087; Organic compounds; Organoheterocyclic compounds; Azoles; Pyrazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093978.txt b/BAFG/MSBNK-BAFG-CSL2311093978.txt index 4ee9915c78e..8d147c69f75 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093978.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093978.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1N(C(=O)C(=C1C)NC=O)c2ccccc2 CH$IUPAC: InChI=1S/C12H13N3O2/c1-9-11(13-8-16)12(17)15(14(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3,(H,13,16) CH$LINK: CAS 1672-58-8 CH$LINK: INCHIKEY WSJBSKRPKADYRQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000087; Organic compounds; Organoheterocyclic compounds; Azoles; Pyrazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093979.txt b/BAFG/MSBNK-BAFG-CSL2311093979.txt index d103b5f71b9..37b5cf65c80 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093979.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093979.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1N(C(=O)C(=C1C)NC=O)c2ccccc2 CH$IUPAC: InChI=1S/C12H13N3O2/c1-9-11(13-8-16)12(17)15(14(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3,(H,13,16) CH$LINK: CAS 1672-58-8 CH$LINK: INCHIKEY WSJBSKRPKADYRQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000087; Organic compounds; Organoheterocyclic compounds; Azoles; Pyrazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109398.txt b/BAFG/MSBNK-BAFG-CSL231109398.txt index 0f49474a184..682ffeb0679 100644 --- a/BAFG/MSBNK-BAFG-CSL231109398.txt +++ b/BAFG/MSBNK-BAFG-CSL231109398.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCC[N+](C)(Cc1ccccc1)C CH$IUPAC: InChI=1S/C15H26N/c1-4-5-6-10-13-16(2,3)14-15-11-8-7-9-12-15/h7-9,11-12H,4-6,10,13-14H2,1-3H3/q+1 CH$LINK: CAS 22559-57-5 CH$LINK: INCHIKEY OCRHPUCRAFNCMN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093980.txt b/BAFG/MSBNK-BAFG-CSL2311093980.txt index c23d1206a89..b435704503a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093980.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093980.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1N(C(=O)C(=C1C)NC=O)c2ccccc2 CH$IUPAC: InChI=1S/C12H13N3O2/c1-9-11(13-8-16)12(17)15(14(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3,(H,13,16) CH$LINK: CAS 1672-58-8 CH$LINK: INCHIKEY WSJBSKRPKADYRQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000087; Organic compounds; Organoheterocyclic compounds; Azoles; Pyrazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093981.txt b/BAFG/MSBNK-BAFG-CSL2311093981.txt index cdb17f4c293..6f814c76aaf 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093981.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093981.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1N(C(=O)C(=C1C)NC=O)c2ccccc2 CH$IUPAC: InChI=1S/C12H13N3O2/c1-9-11(13-8-16)12(17)15(14(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3,(H,13,16) CH$LINK: CAS 1672-58-8 CH$LINK: INCHIKEY WSJBSKRPKADYRQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000087; Organic compounds; Organoheterocyclic compounds; Azoles; Pyrazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093982.txt b/BAFG/MSBNK-BAFG-CSL2311093982.txt index f06622647f7..10c77a961de 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093982.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093982.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1N(C(=O)C(=C1C)NC=O)c2ccccc2 CH$IUPAC: InChI=1S/C12H13N3O2/c1-9-11(13-8-16)12(17)15(14(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3,(H,13,16) CH$LINK: CAS 1672-58-8 CH$LINK: INCHIKEY WSJBSKRPKADYRQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000087; Organic compounds; Organoheterocyclic compounds; Azoles; Pyrazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093983.txt b/BAFG/MSBNK-BAFG-CSL2311093983.txt index b2a3bc41722..6dfbc7bd3ac 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093983.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093983.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1N(C(=O)C(=C1C)NC=O)c2ccccc2 CH$IUPAC: InChI=1S/C12H13N3O2/c1-9-11(13-8-16)12(17)15(14(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3,(H,13,16) CH$LINK: CAS 1672-58-8 CH$LINK: INCHIKEY WSJBSKRPKADYRQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000087; Organic compounds; Organoheterocyclic compounds; Azoles; Pyrazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093984.txt b/BAFG/MSBNK-BAFG-CSL2311093984.txt index 804eaf4c352..669a565b110 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093984.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093984.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1N(C(=O)C(=C1C)NC=O)c2ccccc2 CH$IUPAC: InChI=1S/C12H13N3O2/c1-9-11(13-8-16)12(17)15(14(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3,(H,13,16) CH$LINK: CAS 1672-58-8 CH$LINK: INCHIKEY WSJBSKRPKADYRQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000087; Organic compounds; Organoheterocyclic compounds; Azoles; Pyrazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093985.txt b/BAFG/MSBNK-BAFG-CSL2311093985.txt index c787b85cb54..150eb2ffefe 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093985.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093985.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1N(C(=O)C(=C1C)NC=O)c2ccccc2 CH$IUPAC: InChI=1S/C12H13N3O2/c1-9-11(13-8-16)12(17)15(14(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3,(H,13,16) CH$LINK: CAS 1672-58-8 CH$LINK: INCHIKEY WSJBSKRPKADYRQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000087; Organic compounds; Organoheterocyclic compounds; Azoles; Pyrazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093986.txt b/BAFG/MSBNK-BAFG-CSL2311093986.txt index bbb9f1a0393..5a30651e7ce 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093986.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093986.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1N(C(=O)C(=C1C)NC=O)c2ccccc2 CH$IUPAC: InChI=1S/C12H13N3O2/c1-9-11(13-8-16)12(17)15(14(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3,(H,13,16) CH$LINK: CAS 1672-58-8 CH$LINK: INCHIKEY WSJBSKRPKADYRQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000087; Organic compounds; Organoheterocyclic compounds; Azoles; Pyrazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093987.txt b/BAFG/MSBNK-BAFG-CSL2311093987.txt index 20c139d215d..651649053e3 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093987.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093987.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1N(C(=O)C(=C1C)NC=O)c2ccccc2 CH$IUPAC: InChI=1S/C12H13N3O2/c1-9-11(13-8-16)12(17)15(14(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3,(H,13,16) CH$LINK: CAS 1672-58-8 CH$LINK: INCHIKEY WSJBSKRPKADYRQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000087; Organic compounds; Organoheterocyclic compounds; Azoles; Pyrazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093988.txt b/BAFG/MSBNK-BAFG-CSL2311093988.txt index 0c83dadda25..0943624bba7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093988.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093988.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1N(C(=O)C(=C1C)NC=O)c2ccccc2 CH$IUPAC: InChI=1S/C12H13N3O2/c1-9-11(13-8-16)12(17)15(14(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3,(H,13,16) CH$LINK: CAS 1672-58-8 CH$LINK: INCHIKEY WSJBSKRPKADYRQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000087; Organic compounds; Organoheterocyclic compounds; Azoles; Pyrazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093989.txt b/BAFG/MSBNK-BAFG-CSL2311093989.txt index 17f0f5d9abd..8ef146bebc2 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093989.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093989.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1N(C(=O)C(=C1C)NC=O)c2ccccc2 CH$IUPAC: InChI=1S/C12H13N3O2/c1-9-11(13-8-16)12(17)15(14(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3,(H,13,16) CH$LINK: CAS 1672-58-8 CH$LINK: INCHIKEY WSJBSKRPKADYRQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000087; Organic compounds; Organoheterocyclic compounds; Azoles; Pyrazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109399.txt b/BAFG/MSBNK-BAFG-CSL231109399.txt index b69f7072308..00327b46c71 100644 --- a/BAFG/MSBNK-BAFG-CSL231109399.txt +++ b/BAFG/MSBNK-BAFG-CSL231109399.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)[P+](On1nnc2ccccc12)(N(C)C)N(C)C CH$IUPAC: InChI=1S/C12H22N6OP/c1-15(2)20(16(3)4,17(5)6)19-18-12-10-8-7-9-11(12)13-14-18/h7-10H,1-6H3/q+1 CH$LINK: CAS 56602-32-5 CH$LINK: INCHIKEY RROBIDXNTUAHFW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000315; Organic compounds; Organoheterocyclic compounds; Benzotriazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093990.txt b/BAFG/MSBNK-BAFG-CSL2311093990.txt index d9ab8aeeb10..434c2727eb8 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093990.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093990.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1N(C(=O)C(=C1C)NC=O)c2ccccc2 CH$IUPAC: InChI=1S/C12H13N3O2/c1-9-11(13-8-16)12(17)15(14(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3,(H,13,16) CH$LINK: CAS 1672-58-8 CH$LINK: INCHIKEY WSJBSKRPKADYRQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000087; Organic compounds; Organoheterocyclic compounds; Azoles; Pyrazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093991.txt b/BAFG/MSBNK-BAFG-CSL2311093991.txt index 72e0b8357cd..9fc51498763 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093991.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093991.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1N(C(=O)C(=C1C)NC=O)c2ccccc2 CH$IUPAC: InChI=1S/C12H13N3O2/c1-9-11(13-8-16)12(17)15(14(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3,(H,13,16) CH$LINK: CAS 1672-58-8 CH$LINK: INCHIKEY WSJBSKRPKADYRQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000087; Organic compounds; Organoheterocyclic compounds; Azoles; Pyrazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093992.txt b/BAFG/MSBNK-BAFG-CSL2311093992.txt index 96cf9bf606c..dd52e6d872d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093992.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093992.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1N(C(=O)C(=C1C)NC=O)c2ccccc2 CH$IUPAC: InChI=1S/C12H13N3O2/c1-9-11(13-8-16)12(17)15(14(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3,(H,13,16) CH$LINK: CAS 1672-58-8 CH$LINK: INCHIKEY WSJBSKRPKADYRQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000087; Organic compounds; Organoheterocyclic compounds; Azoles; Pyrazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093993.txt b/BAFG/MSBNK-BAFG-CSL2311093993.txt index 1833ca179a3..ef31c281ea9 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093993.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093993.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNc1nc(Cl)nc(NC(C)(C)C)n1 CH$IUPAC: InChI=1S/C9H16ClN5/c1-5-11-7-12-6(10)13-8(14-7)15-9(2,3)4/h5H2,1-4H3,(H2,11,12,13,14,15) CH$LINK: CAS 5915-41-3 CH$LINK: INCHIKEY FZXISNSWEXTPMF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001693; Organic compounds; Organoheterocyclic compounds; Triazines; Aminotriazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093994.txt b/BAFG/MSBNK-BAFG-CSL2311093994.txt index ff6189abf76..2305a441b77 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093994.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093994.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNc1nc(Cl)nc(NC(C)(C)C)n1 CH$IUPAC: InChI=1S/C9H16ClN5/c1-5-11-7-12-6(10)13-8(14-7)15-9(2,3)4/h5H2,1-4H3,(H2,11,12,13,14,15) CH$LINK: CAS 5915-41-3 CH$LINK: INCHIKEY FZXISNSWEXTPMF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001693; Organic compounds; Organoheterocyclic compounds; Triazines; Aminotriazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093995.txt b/BAFG/MSBNK-BAFG-CSL2311093995.txt index ad11bd42208..60a8c0e81cf 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093995.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093995.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNc1nc(Cl)nc(NC(C)(C)C)n1 CH$IUPAC: InChI=1S/C9H16ClN5/c1-5-11-7-12-6(10)13-8(14-7)15-9(2,3)4/h5H2,1-4H3,(H2,11,12,13,14,15) CH$LINK: CAS 5915-41-3 CH$LINK: INCHIKEY FZXISNSWEXTPMF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001693; Organic compounds; Organoheterocyclic compounds; Triazines; Aminotriazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093996.txt b/BAFG/MSBNK-BAFG-CSL2311093996.txt index bdcb6f06947..2258319e9ff 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093996.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093996.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNc1nc(Cl)nc(NC(C)(C)C)n1 CH$IUPAC: InChI=1S/C9H16ClN5/c1-5-11-7-12-6(10)13-8(14-7)15-9(2,3)4/h5H2,1-4H3,(H2,11,12,13,14,15) CH$LINK: CAS 5915-41-3 CH$LINK: INCHIKEY FZXISNSWEXTPMF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001693; Organic compounds; Organoheterocyclic compounds; Triazines; Aminotriazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093997.txt b/BAFG/MSBNK-BAFG-CSL2311093997.txt index eb627b31d13..b1bff7d5a2f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093997.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093997.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNc1nc(Cl)nc(NC(C)(C)C)n1 CH$IUPAC: InChI=1S/C9H16ClN5/c1-5-11-7-12-6(10)13-8(14-7)15-9(2,3)4/h5H2,1-4H3,(H2,11,12,13,14,15) CH$LINK: CAS 5915-41-3 CH$LINK: INCHIKEY FZXISNSWEXTPMF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001693; Organic compounds; Organoheterocyclic compounds; Triazines; Aminotriazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093998.txt b/BAFG/MSBNK-BAFG-CSL2311093998.txt index 8a49bfbd80b..5ae6f834e62 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093998.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093998.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNc1nc(Cl)nc(NC(C)(C)C)n1 CH$IUPAC: InChI=1S/C9H16ClN5/c1-5-11-7-12-6(10)13-8(14-7)15-9(2,3)4/h5H2,1-4H3,(H2,11,12,13,14,15) CH$LINK: CAS 5915-41-3 CH$LINK: INCHIKEY FZXISNSWEXTPMF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001693; Organic compounds; Organoheterocyclic compounds; Triazines; Aminotriazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311093999.txt b/BAFG/MSBNK-BAFG-CSL2311093999.txt index 4032bf02da3..c7952591135 100644 --- a/BAFG/MSBNK-BAFG-CSL2311093999.txt +++ b/BAFG/MSBNK-BAFG-CSL2311093999.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNc1nc(Cl)nc(NC(C)(C)C)n1 CH$IUPAC: InChI=1S/C9H16ClN5/c1-5-11-7-12-6(10)13-8(14-7)15-9(2,3)4/h5H2,1-4H3,(H2,11,12,13,14,15) CH$LINK: CAS 5915-41-3 CH$LINK: INCHIKEY FZXISNSWEXTPMF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001693; Organic compounds; Organoheterocyclic compounds; Triazines; Aminotriazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094.txt b/BAFG/MSBNK-BAFG-CSL2311094.txt index 7962e6442a5..f6789921b9c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCC[N+](C)(C)CCNC(=O)CCCCCCCCCCC CH$IUPAC: InChI=1S/C30H62N2O/c1-5-7-9-11-13-15-16-17-19-21-23-25-28-32(3,4)29-27-31-30(33)26-24-22-20-18-14-12-10-8-6-2/h5-29H2,1-4H3/p+1 CH$LINK: CAS 114622-57-0 CH$LINK: INCHIKEY FFBIRENCNBBTSF-UHFFFAOYSA-O +CH$LINK: ChemOnt CHEMONTID:0000331; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty amides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23110940.txt b/BAFG/MSBNK-BAFG-CSL23110940.txt index a13894a627e..fc334534d2f 100644 --- a/BAFG/MSBNK-BAFG-CSL23110940.txt +++ b/BAFG/MSBNK-BAFG-CSL23110940.txt @@ -15,6 +15,7 @@ CH$SMILES: C[N+](C)(C)Cc1ccc(cc1)C=C CH$IUPAC: InChI=1S/C12H18N/c1-5-11-6-8-12(9-7-11)10-13(2,3)4/h5-9H,1,10H2,2-4H3/q+1 CH$LINK: CAS 46231-82-7 CH$LINK: INCHIKEY WIKAJTNLVCYEQJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109400.txt b/BAFG/MSBNK-BAFG-CSL231109400.txt index a79c858cec0..7016cf76562 100644 --- a/BAFG/MSBNK-BAFG-CSL231109400.txt +++ b/BAFG/MSBNK-BAFG-CSL231109400.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)[P+](On1nnc2ccccc12)(N(C)C)N(C)C CH$IUPAC: InChI=1S/C12H22N6OP/c1-15(2)20(16(3)4,17(5)6)19-18-12-10-8-7-9-11(12)13-14-18/h7-10H,1-6H3/q+1 CH$LINK: CAS 56602-32-5 CH$LINK: INCHIKEY RROBIDXNTUAHFW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000315; Organic compounds; Organoheterocyclic compounds; Benzotriazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094000.txt b/BAFG/MSBNK-BAFG-CSL2311094000.txt index 636b5357e28..0c56d054fea 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094000.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094000.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNc1nc(Cl)nc(NC(C)(C)C)n1 CH$IUPAC: InChI=1S/C9H16ClN5/c1-5-11-7-12-6(10)13-8(14-7)15-9(2,3)4/h5H2,1-4H3,(H2,11,12,13,14,15) CH$LINK: CAS 5915-41-3 CH$LINK: INCHIKEY FZXISNSWEXTPMF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001693; Organic compounds; Organoheterocyclic compounds; Triazines; Aminotriazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094001.txt b/BAFG/MSBNK-BAFG-CSL2311094001.txt index 01a8ea38fb4..f72260f0c4c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094001.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094001.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNc1nc(Cl)nc(NC(C)(C)C)n1 CH$IUPAC: InChI=1S/C9H16ClN5/c1-5-11-7-12-6(10)13-8(14-7)15-9(2,3)4/h5H2,1-4H3,(H2,11,12,13,14,15) CH$LINK: CAS 5915-41-3 CH$LINK: INCHIKEY FZXISNSWEXTPMF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001693; Organic compounds; Organoheterocyclic compounds; Triazines; Aminotriazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094002.txt b/BAFG/MSBNK-BAFG-CSL2311094002.txt index 267aed143ca..17e84f5c182 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094002.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094002.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNc1nc(Cl)nc(NC(C)(C)C)n1 CH$IUPAC: InChI=1S/C9H16ClN5/c1-5-11-7-12-6(10)13-8(14-7)15-9(2,3)4/h5H2,1-4H3,(H2,11,12,13,14,15) CH$LINK: CAS 5915-41-3 CH$LINK: INCHIKEY FZXISNSWEXTPMF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001693; Organic compounds; Organoheterocyclic compounds; Triazines; Aminotriazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094003.txt b/BAFG/MSBNK-BAFG-CSL2311094003.txt index 2ee41e1ff84..3dd1d289471 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094003.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094003.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNc1nc(Cl)nc(NC(C)(C)C)n1 CH$IUPAC: InChI=1S/C9H16ClN5/c1-5-11-7-12-6(10)13-8(14-7)15-9(2,3)4/h5H2,1-4H3,(H2,11,12,13,14,15) CH$LINK: CAS 5915-41-3 CH$LINK: INCHIKEY FZXISNSWEXTPMF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001693; Organic compounds; Organoheterocyclic compounds; Triazines; Aminotriazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094004.txt b/BAFG/MSBNK-BAFG-CSL2311094004.txt index 68e33f4e5fc..1babf6d152b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094004.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094004.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNc1nc(Cl)nc(NC(C)(C)C)n1 CH$IUPAC: InChI=1S/C9H16ClN5/c1-5-11-7-12-6(10)13-8(14-7)15-9(2,3)4/h5H2,1-4H3,(H2,11,12,13,14,15) CH$LINK: CAS 5915-41-3 CH$LINK: INCHIKEY FZXISNSWEXTPMF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001693; Organic compounds; Organoheterocyclic compounds; Triazines; Aminotriazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094005.txt b/BAFG/MSBNK-BAFG-CSL2311094005.txt index 34924efc4a2..eddf2a07211 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094005.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094005.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNc1nc(Cl)nc(NC(C)(C)C)n1 CH$IUPAC: InChI=1S/C9H16ClN5/c1-5-11-7-12-6(10)13-8(14-7)15-9(2,3)4/h5H2,1-4H3,(H2,11,12,13,14,15) CH$LINK: CAS 5915-41-3 CH$LINK: INCHIKEY FZXISNSWEXTPMF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001693; Organic compounds; Organoheterocyclic compounds; Triazines; Aminotriazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094006.txt b/BAFG/MSBNK-BAFG-CSL2311094006.txt index 46bd72fa5ef..4fc47b17e80 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094006.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094006.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNc1nc(Cl)nc(NC(C)(C)C)n1 CH$IUPAC: InChI=1S/C9H16ClN5/c1-5-11-7-12-6(10)13-8(14-7)15-9(2,3)4/h5H2,1-4H3,(H2,11,12,13,14,15) CH$LINK: CAS 5915-41-3 CH$LINK: INCHIKEY FZXISNSWEXTPMF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001693; Organic compounds; Organoheterocyclic compounds; Triazines; Aminotriazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094007.txt b/BAFG/MSBNK-BAFG-CSL2311094007.txt index 31945d44ad1..f6aa65bf297 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094007.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094007.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNc1nc(Cl)nc(NC(C)(C)C)n1 CH$IUPAC: InChI=1S/C9H16ClN5/c1-5-11-7-12-6(10)13-8(14-7)15-9(2,3)4/h5H2,1-4H3,(H2,11,12,13,14,15) CH$LINK: CAS 5915-41-3 CH$LINK: INCHIKEY FZXISNSWEXTPMF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001693; Organic compounds; Organoheterocyclic compounds; Triazines; Aminotriazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094008.txt b/BAFG/MSBNK-BAFG-CSL2311094008.txt index 4c7410e19f9..e50f2e64b27 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094008.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094008.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNc1nc(Cl)nc(NC(C)(C)C)n1 CH$IUPAC: InChI=1S/C9H16ClN5/c1-5-11-7-12-6(10)13-8(14-7)15-9(2,3)4/h5H2,1-4H3,(H2,11,12,13,14,15) CH$LINK: CAS 5915-41-3 CH$LINK: INCHIKEY FZXISNSWEXTPMF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001693; Organic compounds; Organoheterocyclic compounds; Triazines; Aminotriazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094009.txt b/BAFG/MSBNK-BAFG-CSL2311094009.txt index be1d8be8b7d..c6a0557a3e7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094009.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094009.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)OC(=O)C(C)(C)Oc1ccc(cc1)C(=O)c2ccc(Cl)cc2 CH$IUPAC: InChI=1S/C20H21ClO4/c1-13(2)24-19(23)20(3,4)25-17-11-7-15(8-12-17)18(22)14-5-9-16(21)10-6-14/h5-13H,1-4H3 CH$LINK: CAS 49562-28-9 CH$LINK: INCHIKEY YMTINGFKWWXKFG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109401.txt b/BAFG/MSBNK-BAFG-CSL231109401.txt index 8b1fb3d7b0f..6705c70956c 100644 --- a/BAFG/MSBNK-BAFG-CSL231109401.txt +++ b/BAFG/MSBNK-BAFG-CSL231109401.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)[P+](On1nnc2ccccc12)(N(C)C)N(C)C CH$IUPAC: InChI=1S/C12H22N6OP/c1-15(2)20(16(3)4,17(5)6)19-18-12-10-8-7-9-11(12)13-14-18/h7-10H,1-6H3/q+1 CH$LINK: CAS 56602-32-5 CH$LINK: INCHIKEY RROBIDXNTUAHFW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000315; Organic compounds; Organoheterocyclic compounds; Benzotriazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094010.txt b/BAFG/MSBNK-BAFG-CSL2311094010.txt index a1da3bbe373..48d8b47abe9 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094010.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094010.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)OC(=O)C(C)(C)Oc1ccc(cc1)C(=O)c2ccc(Cl)cc2 CH$IUPAC: InChI=1S/C20H21ClO4/c1-13(2)24-19(23)20(3,4)25-17-11-7-15(8-12-17)18(22)14-5-9-16(21)10-6-14/h5-13H,1-4H3 CH$LINK: CAS 49562-28-9 CH$LINK: INCHIKEY YMTINGFKWWXKFG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094011.txt b/BAFG/MSBNK-BAFG-CSL2311094011.txt index c447c0dd180..c5921ef3d8d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094011.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094011.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)OC(=O)C(C)(C)Oc1ccc(cc1)C(=O)c2ccc(Cl)cc2 CH$IUPAC: InChI=1S/C20H21ClO4/c1-13(2)24-19(23)20(3,4)25-17-11-7-15(8-12-17)18(22)14-5-9-16(21)10-6-14/h5-13H,1-4H3 CH$LINK: CAS 49562-28-9 CH$LINK: INCHIKEY YMTINGFKWWXKFG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094012.txt b/BAFG/MSBNK-BAFG-CSL2311094012.txt index 5236a64d52d..e3745a20780 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094012.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094012.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)OC(=O)C(C)(C)Oc1ccc(cc1)C(=O)c2ccc(Cl)cc2 CH$IUPAC: InChI=1S/C20H21ClO4/c1-13(2)24-19(23)20(3,4)25-17-11-7-15(8-12-17)18(22)14-5-9-16(21)10-6-14/h5-13H,1-4H3 CH$LINK: CAS 49562-28-9 CH$LINK: INCHIKEY YMTINGFKWWXKFG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094013.txt b/BAFG/MSBNK-BAFG-CSL2311094013.txt index b202a05e7ac..70de9aca436 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094013.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094013.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)OC(=O)C(C)(C)Oc1ccc(cc1)C(=O)c2ccc(Cl)cc2 CH$IUPAC: InChI=1S/C20H21ClO4/c1-13(2)24-19(23)20(3,4)25-17-11-7-15(8-12-17)18(22)14-5-9-16(21)10-6-14/h5-13H,1-4H3 CH$LINK: CAS 49562-28-9 CH$LINK: INCHIKEY YMTINGFKWWXKFG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094014.txt b/BAFG/MSBNK-BAFG-CSL2311094014.txt index ff57f056386..5d04693f965 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094014.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094014.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)OC(=O)C(C)(C)Oc1ccc(cc1)C(=O)c2ccc(Cl)cc2 CH$IUPAC: InChI=1S/C20H21ClO4/c1-13(2)24-19(23)20(3,4)25-17-11-7-15(8-12-17)18(22)14-5-9-16(21)10-6-14/h5-13H,1-4H3 CH$LINK: CAS 49562-28-9 CH$LINK: INCHIKEY YMTINGFKWWXKFG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094015.txt b/BAFG/MSBNK-BAFG-CSL2311094015.txt index 3451a8a0ed7..e82586e7a55 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094015.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094015.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)OC(=O)C(C)(C)Oc1ccc(cc1)C(=O)c2ccc(Cl)cc2 CH$IUPAC: InChI=1S/C20H21ClO4/c1-13(2)24-19(23)20(3,4)25-17-11-7-15(8-12-17)18(22)14-5-9-16(21)10-6-14/h5-13H,1-4H3 CH$LINK: CAS 49562-28-9 CH$LINK: INCHIKEY YMTINGFKWWXKFG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094016.txt b/BAFG/MSBNK-BAFG-CSL2311094016.txt index 94da30aeb36..e5ffeb22c26 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094016.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094016.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)OC(=O)C(C)(C)Oc1ccc(cc1)C(=O)c2ccc(Cl)cc2 CH$IUPAC: InChI=1S/C20H21ClO4/c1-13(2)24-19(23)20(3,4)25-17-11-7-15(8-12-17)18(22)14-5-9-16(21)10-6-14/h5-13H,1-4H3 CH$LINK: CAS 49562-28-9 CH$LINK: INCHIKEY YMTINGFKWWXKFG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094017.txt b/BAFG/MSBNK-BAFG-CSL2311094017.txt index c699f334b49..62f701b58af 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094017.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094017.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)OC(=O)C(C)(C)Oc1ccc(cc1)C(=O)c2ccc(Cl)cc2 CH$IUPAC: InChI=1S/C20H21ClO4/c1-13(2)24-19(23)20(3,4)25-17-11-7-15(8-12-17)18(22)14-5-9-16(21)10-6-14/h5-13H,1-4H3 CH$LINK: CAS 49562-28-9 CH$LINK: INCHIKEY YMTINGFKWWXKFG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094018.txt b/BAFG/MSBNK-BAFG-CSL2311094018.txt index 375a7346e00..8bac0711b64 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094018.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094018.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)OC(=O)C(C)(C)Oc1ccc(cc1)C(=O)c2ccc(Cl)cc2 CH$IUPAC: InChI=1S/C20H21ClO4/c1-13(2)24-19(23)20(3,4)25-17-11-7-15(8-12-17)18(22)14-5-9-16(21)10-6-14/h5-13H,1-4H3 CH$LINK: CAS 49562-28-9 CH$LINK: INCHIKEY YMTINGFKWWXKFG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094019.txt b/BAFG/MSBNK-BAFG-CSL2311094019.txt index 45982a2fe23..72b9ce89638 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094019.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094019.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)OC(=O)C(C)(C)Oc1ccc(cc1)C(=O)c2ccc(Cl)cc2 CH$IUPAC: InChI=1S/C20H21ClO4/c1-13(2)24-19(23)20(3,4)25-17-11-7-15(8-12-17)18(22)14-5-9-16(21)10-6-14/h5-13H,1-4H3 CH$LINK: CAS 49562-28-9 CH$LINK: INCHIKEY YMTINGFKWWXKFG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109402.txt b/BAFG/MSBNK-BAFG-CSL231109402.txt index b146f87f902..1e9a0960415 100644 --- a/BAFG/MSBNK-BAFG-CSL231109402.txt +++ b/BAFG/MSBNK-BAFG-CSL231109402.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)[P+](On1nnc2ccccc12)(N(C)C)N(C)C CH$IUPAC: InChI=1S/C12H22N6OP/c1-15(2)20(16(3)4,17(5)6)19-18-12-10-8-7-9-11(12)13-14-18/h7-10H,1-6H3/q+1 CH$LINK: CAS 56602-32-5 CH$LINK: INCHIKEY RROBIDXNTUAHFW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000315; Organic compounds; Organoheterocyclic compounds; Benzotriazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094020.txt b/BAFG/MSBNK-BAFG-CSL2311094020.txt index 286d60ca846..64b3ee15a70 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094020.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094020.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)OC(=O)C(C)(C)Oc1ccc(cc1)C(=O)c2ccc(Cl)cc2 CH$IUPAC: InChI=1S/C20H21ClO4/c1-13(2)24-19(23)20(3,4)25-17-11-7-15(8-12-17)18(22)14-5-9-16(21)10-6-14/h5-13H,1-4H3 CH$LINK: CAS 49562-28-9 CH$LINK: INCHIKEY YMTINGFKWWXKFG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094021.txt b/BAFG/MSBNK-BAFG-CSL2311094021.txt index 8887a7b74f9..306794a83dc 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094021.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094021.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)OC(=O)C(C)(C)Oc1ccc(cc1)C(=O)c2ccc(Cl)cc2 CH$IUPAC: InChI=1S/C20H21ClO4/c1-13(2)24-19(23)20(3,4)25-17-11-7-15(8-12-17)18(22)14-5-9-16(21)10-6-14/h5-13H,1-4H3 CH$LINK: CAS 49562-28-9 CH$LINK: INCHIKEY YMTINGFKWWXKFG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094022.txt b/BAFG/MSBNK-BAFG-CSL2311094022.txt index 5c458b73290..75ee8efa737 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094022.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094022.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)OC(=O)C(C)(C)Oc1ccc(cc1)C(=O)c2ccc(Cl)cc2 CH$IUPAC: InChI=1S/C20H21ClO4/c1-13(2)24-19(23)20(3,4)25-17-11-7-15(8-12-17)18(22)14-5-9-16(21)10-6-14/h5-13H,1-4H3 CH$LINK: CAS 49562-28-9 CH$LINK: INCHIKEY YMTINGFKWWXKFG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094023.txt b/BAFG/MSBNK-BAFG-CSL2311094023.txt index 3c3e9189882..d452788b192 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094023.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094023.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)OC(=O)C(C)(C)Oc1ccc(cc1)C(=O)c2ccc(Cl)cc2 CH$IUPAC: InChI=1S/C20H21ClO4/c1-13(2)24-19(23)20(3,4)25-17-11-7-15(8-12-17)18(22)14-5-9-16(21)10-6-14/h5-13H,1-4H3 CH$LINK: CAS 49562-28-9 CH$LINK: INCHIKEY YMTINGFKWWXKFG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094024.txt b/BAFG/MSBNK-BAFG-CSL2311094024.txt index f7ef6834bfb..6019aa4c017 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094024.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094024.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)OC(=O)C(C)(C)Oc1ccc(cc1)C(=O)c2ccc(Cl)cc2 CH$IUPAC: InChI=1S/C20H21ClO4/c1-13(2)24-19(23)20(3,4)25-17-11-7-15(8-12-17)18(22)14-5-9-16(21)10-6-14/h5-13H,1-4H3 CH$LINK: CAS 49562-28-9 CH$LINK: INCHIKEY YMTINGFKWWXKFG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094025.txt b/BAFG/MSBNK-BAFG-CSL2311094025.txt index e8930c1c681..e324d3a027e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094025.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094025.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc(cc1)C2=COc3cc(O)ccc3C2=O CH$IUPAC: InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3 CH$LINK: CAS 485-72-3 CH$LINK: INCHIKEY HKQYGTCOTHHOMP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002586; Organic compounds; Phenylpropanoids and polyketides; Isoflavonoids; O-methylated isoflavonoids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094026.txt b/BAFG/MSBNK-BAFG-CSL2311094026.txt index f7f6df976ec..eaca2521486 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094026.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094026.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc(cc1)C2=COc3cc(O)ccc3C2=O CH$IUPAC: InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3 CH$LINK: CAS 485-72-3 CH$LINK: INCHIKEY HKQYGTCOTHHOMP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002586; Organic compounds; Phenylpropanoids and polyketides; Isoflavonoids; O-methylated isoflavonoids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094027.txt b/BAFG/MSBNK-BAFG-CSL2311094027.txt index 61b17f9c17f..58653fc3722 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094027.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094027.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc(cc1)C2=COc3cc(O)ccc3C2=O CH$IUPAC: InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3 CH$LINK: CAS 485-72-3 CH$LINK: INCHIKEY HKQYGTCOTHHOMP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002586; Organic compounds; Phenylpropanoids and polyketides; Isoflavonoids; O-methylated isoflavonoids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094028.txt b/BAFG/MSBNK-BAFG-CSL2311094028.txt index 8cd27f0205a..b7ecb672edb 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094028.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094028.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc(cc1)C2=COc3cc(O)ccc3C2=O CH$IUPAC: InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3 CH$LINK: CAS 485-72-3 CH$LINK: INCHIKEY HKQYGTCOTHHOMP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002586; Organic compounds; Phenylpropanoids and polyketides; Isoflavonoids; O-methylated isoflavonoids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094029.txt b/BAFG/MSBNK-BAFG-CSL2311094029.txt index 6b1eb8c4654..8e60afad78c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094029.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094029.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc(cc1)C2=COc3cc(O)ccc3C2=O CH$IUPAC: InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3 CH$LINK: CAS 485-72-3 CH$LINK: INCHIKEY HKQYGTCOTHHOMP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002586; Organic compounds; Phenylpropanoids and polyketides; Isoflavonoids; O-methylated isoflavonoids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109403.txt b/BAFG/MSBNK-BAFG-CSL231109403.txt index c059a213ea5..f2943d87310 100644 --- a/BAFG/MSBNK-BAFG-CSL231109403.txt +++ b/BAFG/MSBNK-BAFG-CSL231109403.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)[P+](On1nnc2ccccc12)(N(C)C)N(C)C CH$IUPAC: InChI=1S/C12H22N6OP/c1-15(2)20(16(3)4,17(5)6)19-18-12-10-8-7-9-11(12)13-14-18/h7-10H,1-6H3/q+1 CH$LINK: CAS 56602-32-5 CH$LINK: INCHIKEY RROBIDXNTUAHFW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000315; Organic compounds; Organoheterocyclic compounds; Benzotriazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094030.txt b/BAFG/MSBNK-BAFG-CSL2311094030.txt index 747bbd3ee00..2a3630f296b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094030.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094030.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc(cc1)C2=COc3cc(O)ccc3C2=O CH$IUPAC: InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3 CH$LINK: CAS 485-72-3 CH$LINK: INCHIKEY HKQYGTCOTHHOMP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002586; Organic compounds; Phenylpropanoids and polyketides; Isoflavonoids; O-methylated isoflavonoids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094031.txt b/BAFG/MSBNK-BAFG-CSL2311094031.txt index bc1f4c2473a..bcd7931fcd5 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094031.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094031.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc(cc1)C2=COc3cc(O)ccc3C2=O CH$IUPAC: InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3 CH$LINK: CAS 485-72-3 CH$LINK: INCHIKEY HKQYGTCOTHHOMP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002586; Organic compounds; Phenylpropanoids and polyketides; Isoflavonoids; O-methylated isoflavonoids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094032.txt b/BAFG/MSBNK-BAFG-CSL2311094032.txt index 1788c730be8..b15af8fd7bd 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094032.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094032.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc(cc1)C2=COc3cc(O)ccc3C2=O CH$IUPAC: InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3 CH$LINK: CAS 485-72-3 CH$LINK: INCHIKEY HKQYGTCOTHHOMP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002586; Organic compounds; Phenylpropanoids and polyketides; Isoflavonoids; O-methylated isoflavonoids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094033.txt b/BAFG/MSBNK-BAFG-CSL2311094033.txt index 9d066b41748..6c2f96dc489 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094033.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094033.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc(cc1)C2=COc3cc(O)ccc3C2=O CH$IUPAC: InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3 CH$LINK: CAS 485-72-3 CH$LINK: INCHIKEY HKQYGTCOTHHOMP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002586; Organic compounds; Phenylpropanoids and polyketides; Isoflavonoids; O-methylated isoflavonoids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094034.txt b/BAFG/MSBNK-BAFG-CSL2311094034.txt index d2715f08e03..5304f7d53c4 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094034.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094034.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc(cc1)C2=COc3cc(O)ccc3C2=O CH$IUPAC: InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3 CH$LINK: CAS 485-72-3 CH$LINK: INCHIKEY HKQYGTCOTHHOMP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002586; Organic compounds; Phenylpropanoids and polyketides; Isoflavonoids; O-methylated isoflavonoids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094035.txt b/BAFG/MSBNK-BAFG-CSL2311094035.txt index 8430a7d9b87..569ae0c356c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094035.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094035.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc(cc1)C2=COc3cc(O)ccc3C2=O CH$IUPAC: InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3 CH$LINK: CAS 485-72-3 CH$LINK: INCHIKEY HKQYGTCOTHHOMP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002586; Organic compounds; Phenylpropanoids and polyketides; Isoflavonoids; O-methylated isoflavonoids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094036.txt b/BAFG/MSBNK-BAFG-CSL2311094036.txt index fffb66de3d8..df745c8041b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094036.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094036.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc(cc1)C2=COc3cc(O)ccc3C2=O CH$IUPAC: InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3 CH$LINK: CAS 485-72-3 CH$LINK: INCHIKEY HKQYGTCOTHHOMP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002586; Organic compounds; Phenylpropanoids and polyketides; Isoflavonoids; O-methylated isoflavonoids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094037.txt b/BAFG/MSBNK-BAFG-CSL2311094037.txt index 6b0923f6c0e..97a3f1d148f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094037.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094037.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc(cc1)C2=COc3cc(O)ccc3C2=O CH$IUPAC: InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3 CH$LINK: CAS 485-72-3 CH$LINK: INCHIKEY HKQYGTCOTHHOMP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002586; Organic compounds; Phenylpropanoids and polyketides; Isoflavonoids; O-methylated isoflavonoids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094038.txt b/BAFG/MSBNK-BAFG-CSL2311094038.txt index 2665a5dc3de..226e59ba7ef 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094038.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094038.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc(cc1)C2=COc3cc(O)ccc3C2=O CH$IUPAC: InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3 CH$LINK: CAS 485-72-3 CH$LINK: INCHIKEY HKQYGTCOTHHOMP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002586; Organic compounds; Phenylpropanoids and polyketides; Isoflavonoids; O-methylated isoflavonoids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094039.txt b/BAFG/MSBNK-BAFG-CSL2311094039.txt index d69db4af8ec..80cea74bdd4 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094039.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094039.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc(cc1)C2=COc3cc(O)ccc3C2=O CH$IUPAC: InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3 CH$LINK: CAS 485-72-3 CH$LINK: INCHIKEY HKQYGTCOTHHOMP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002586; Organic compounds; Phenylpropanoids and polyketides; Isoflavonoids; O-methylated isoflavonoids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109404.txt b/BAFG/MSBNK-BAFG-CSL231109404.txt index 933c15ec0e4..2e95e7af8d6 100644 --- a/BAFG/MSBNK-BAFG-CSL231109404.txt +++ b/BAFG/MSBNK-BAFG-CSL231109404.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)[P+](On1nnc2ccccc12)(N(C)C)N(C)C CH$IUPAC: InChI=1S/C12H22N6OP/c1-15(2)20(16(3)4,17(5)6)19-18-12-10-8-7-9-11(12)13-14-18/h7-10H,1-6H3/q+1 CH$LINK: CAS 56602-32-5 CH$LINK: INCHIKEY RROBIDXNTUAHFW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000315; Organic compounds; Organoheterocyclic compounds; Benzotriazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094040.txt b/BAFG/MSBNK-BAFG-CSL2311094040.txt index 7eedfcffa8f..538cf642fd3 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094040.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094040.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc(cc1)C2=COc3cc(O)ccc3C2=O CH$IUPAC: InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3 CH$LINK: CAS 485-72-3 CH$LINK: INCHIKEY HKQYGTCOTHHOMP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002586; Organic compounds; Phenylpropanoids and polyketides; Isoflavonoids; O-methylated isoflavonoids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094041.txt b/BAFG/MSBNK-BAFG-CSL2311094041.txt index 278707c2d49..9d846c8a0ab 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094041.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094041.txt @@ -15,6 +15,7 @@ CH$SMILES: c1nc2c(n1COCCO)[nH]c(=N)nc2O CH$IUPAC: InChI=1S/C8H11N5O3/c9-8-11-6-5(7(15)12-8)10-3-13(6)4-16-2-1-14/h3,14H,1-2,4H2,(H3,9,11,12,15) CH$LINK: CAS 59277-89-3 CH$LINK: INCHIKEY MKUXAQIIEYXACX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094042.txt b/BAFG/MSBNK-BAFG-CSL2311094042.txt index 2808437044a..a9cc2943a40 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094042.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094042.txt @@ -15,6 +15,7 @@ CH$SMILES: c1nc2c(n1COCCO)[nH]c(=N)nc2O CH$IUPAC: InChI=1S/C8H11N5O3/c9-8-11-6-5(7(15)12-8)10-3-13(6)4-16-2-1-14/h3,14H,1-2,4H2,(H3,9,11,12,15) CH$LINK: CAS 59277-89-3 CH$LINK: INCHIKEY MKUXAQIIEYXACX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094043.txt b/BAFG/MSBNK-BAFG-CSL2311094043.txt index 838fb21dc91..c41e1a05be7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094043.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094043.txt @@ -15,6 +15,7 @@ CH$SMILES: c1nc2c(n1COCCO)[nH]c(=N)nc2O CH$IUPAC: InChI=1S/C8H11N5O3/c9-8-11-6-5(7(15)12-8)10-3-13(6)4-16-2-1-14/h3,14H,1-2,4H2,(H3,9,11,12,15) CH$LINK: CAS 59277-89-3 CH$LINK: INCHIKEY MKUXAQIIEYXACX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094044.txt b/BAFG/MSBNK-BAFG-CSL2311094044.txt index 7a2e27b009f..5b3161894e0 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094044.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094044.txt @@ -15,6 +15,7 @@ CH$SMILES: c1nc2c(n1COCCO)[nH]c(=N)nc2O CH$IUPAC: InChI=1S/C8H11N5O3/c9-8-11-6-5(7(15)12-8)10-3-13(6)4-16-2-1-14/h3,14H,1-2,4H2,(H3,9,11,12,15) CH$LINK: CAS 59277-89-3 CH$LINK: INCHIKEY MKUXAQIIEYXACX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094045.txt b/BAFG/MSBNK-BAFG-CSL2311094045.txt index 0d669049420..a75521fd301 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094045.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094045.txt @@ -15,6 +15,7 @@ CH$SMILES: c1nc2c(n1COCCO)[nH]c(=N)nc2O CH$IUPAC: InChI=1S/C8H11N5O3/c9-8-11-6-5(7(15)12-8)10-3-13(6)4-16-2-1-14/h3,14H,1-2,4H2,(H3,9,11,12,15) CH$LINK: CAS 59277-89-3 CH$LINK: INCHIKEY MKUXAQIIEYXACX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094046.txt b/BAFG/MSBNK-BAFG-CSL2311094046.txt index 3c1d34a6721..010daa2b11c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094046.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094046.txt @@ -15,6 +15,7 @@ CH$SMILES: c1nc2c(n1COCCO)[nH]c(=N)nc2O CH$IUPAC: InChI=1S/C8H11N5O3/c9-8-11-6-5(7(15)12-8)10-3-13(6)4-16-2-1-14/h3,14H,1-2,4H2,(H3,9,11,12,15) CH$LINK: CAS 59277-89-3 CH$LINK: INCHIKEY MKUXAQIIEYXACX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094047.txt b/BAFG/MSBNK-BAFG-CSL2311094047.txt index e2cc75c1d8c..d1bcc031161 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094047.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094047.txt @@ -15,6 +15,7 @@ CH$SMILES: c1nc2c(n1COCCO)[nH]c(=N)nc2O CH$IUPAC: InChI=1S/C8H11N5O3/c9-8-11-6-5(7(15)12-8)10-3-13(6)4-16-2-1-14/h3,14H,1-2,4H2,(H3,9,11,12,15) CH$LINK: CAS 59277-89-3 CH$LINK: INCHIKEY MKUXAQIIEYXACX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094048.txt b/BAFG/MSBNK-BAFG-CSL2311094048.txt index f65729287d6..68c21460f3b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094048.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094048.txt @@ -15,6 +15,7 @@ CH$SMILES: c1nc2c(n1COCCO)[nH]c(=N)nc2O CH$IUPAC: InChI=1S/C8H11N5O3/c9-8-11-6-5(7(15)12-8)10-3-13(6)4-16-2-1-14/h3,14H,1-2,4H2,(H3,9,11,12,15) CH$LINK: CAS 59277-89-3 CH$LINK: INCHIKEY MKUXAQIIEYXACX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094049.txt b/BAFG/MSBNK-BAFG-CSL2311094049.txt index 343b4bfac1c..54394a77a9d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094049.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094049.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C2CCC1[C@H]([C@H](C2)OC(=O)c3ccccc3)C(O)=O CH$IUPAC: InChI=1S/C16H19NO4/c1-17-11-7-8-12(17)14(15(18)19)13(9-11)21-16(20)10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3,(H,18,19)/t11?,12?,13-,14+/m0/s1 CH$LINK: CAS 519-09-5 CH$LINK: INCHIKEY GVGYEFKIHJTNQZ-CLRIEMFWSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109405.txt b/BAFG/MSBNK-BAFG-CSL231109405.txt index fb97b733d7c..dce7bafb35f 100644 --- a/BAFG/MSBNK-BAFG-CSL231109405.txt +++ b/BAFG/MSBNK-BAFG-CSL231109405.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)[P+](On1nnc2ccccc12)(N(C)C)N(C)C CH$IUPAC: InChI=1S/C12H22N6OP/c1-15(2)20(16(3)4,17(5)6)19-18-12-10-8-7-9-11(12)13-14-18/h7-10H,1-6H3/q+1 CH$LINK: CAS 56602-32-5 CH$LINK: INCHIKEY RROBIDXNTUAHFW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000315; Organic compounds; Organoheterocyclic compounds; Benzotriazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094050.txt b/BAFG/MSBNK-BAFG-CSL2311094050.txt index 9ad43e2061c..42df700680e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094050.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094050.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C2CCC1[C@H]([C@H](C2)OC(=O)c3ccccc3)C(O)=O CH$IUPAC: InChI=1S/C16H19NO4/c1-17-11-7-8-12(17)14(15(18)19)13(9-11)21-16(20)10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3,(H,18,19)/t11?,12?,13-,14+/m0/s1 CH$LINK: CAS 519-09-5 CH$LINK: INCHIKEY GVGYEFKIHJTNQZ-CLRIEMFWSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094051.txt b/BAFG/MSBNK-BAFG-CSL2311094051.txt index 379bdaff4c9..aeb4ee6f1e4 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094051.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094051.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C2CCC1[C@H]([C@H](C2)OC(=O)c3ccccc3)C(O)=O CH$IUPAC: InChI=1S/C16H19NO4/c1-17-11-7-8-12(17)14(15(18)19)13(9-11)21-16(20)10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3,(H,18,19)/t11?,12?,13-,14+/m0/s1 CH$LINK: CAS 519-09-5 CH$LINK: INCHIKEY GVGYEFKIHJTNQZ-CLRIEMFWSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094052.txt b/BAFG/MSBNK-BAFG-CSL2311094052.txt index cdaf2a95f79..cfda4477aa7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094052.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094052.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C2CCC1[C@H]([C@H](C2)OC(=O)c3ccccc3)C(O)=O CH$IUPAC: InChI=1S/C16H19NO4/c1-17-11-7-8-12(17)14(15(18)19)13(9-11)21-16(20)10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3,(H,18,19)/t11?,12?,13-,14+/m0/s1 CH$LINK: CAS 519-09-5 CH$LINK: INCHIKEY GVGYEFKIHJTNQZ-CLRIEMFWSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094053.txt b/BAFG/MSBNK-BAFG-CSL2311094053.txt index 79ac5ef2b6d..db5dad40b08 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094053.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094053.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C2CCC1[C@H]([C@H](C2)OC(=O)c3ccccc3)C(O)=O CH$IUPAC: InChI=1S/C16H19NO4/c1-17-11-7-8-12(17)14(15(18)19)13(9-11)21-16(20)10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3,(H,18,19)/t11?,12?,13-,14+/m0/s1 CH$LINK: CAS 519-09-5 CH$LINK: INCHIKEY GVGYEFKIHJTNQZ-CLRIEMFWSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094054.txt b/BAFG/MSBNK-BAFG-CSL2311094054.txt index 0021a75bcb3..e7383ab2ad4 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094054.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094054.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C2CCC1[C@H]([C@H](C2)OC(=O)c3ccccc3)C(O)=O CH$IUPAC: InChI=1S/C16H19NO4/c1-17-11-7-8-12(17)14(15(18)19)13(9-11)21-16(20)10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3,(H,18,19)/t11?,12?,13-,14+/m0/s1 CH$LINK: CAS 519-09-5 CH$LINK: INCHIKEY GVGYEFKIHJTNQZ-CLRIEMFWSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094055.txt b/BAFG/MSBNK-BAFG-CSL2311094055.txt index 61fecd473a1..d04fb7cd78a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094055.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094055.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C2CCC1[C@H]([C@H](C2)OC(=O)c3ccccc3)C(O)=O CH$IUPAC: InChI=1S/C16H19NO4/c1-17-11-7-8-12(17)14(15(18)19)13(9-11)21-16(20)10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3,(H,18,19)/t11?,12?,13-,14+/m0/s1 CH$LINK: CAS 519-09-5 CH$LINK: INCHIKEY GVGYEFKIHJTNQZ-CLRIEMFWSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094056.txt b/BAFG/MSBNK-BAFG-CSL2311094056.txt index 5f0af7eecb7..85dad7a13a3 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094056.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094056.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C2CCC1[C@H]([C@H](C2)OC(=O)c3ccccc3)C(O)=O CH$IUPAC: InChI=1S/C16H19NO4/c1-17-11-7-8-12(17)14(15(18)19)13(9-11)21-16(20)10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3,(H,18,19)/t11?,12?,13-,14+/m0/s1 CH$LINK: CAS 519-09-5 CH$LINK: INCHIKEY GVGYEFKIHJTNQZ-CLRIEMFWSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094057.txt b/BAFG/MSBNK-BAFG-CSL2311094057.txt index 7d356fd8d36..89379168314 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094057.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094057.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C2CCC1[C@H]([C@H](C2)OC(=O)c3ccccc3)C(O)=O CH$IUPAC: InChI=1S/C16H19NO4/c1-17-11-7-8-12(17)14(15(18)19)13(9-11)21-16(20)10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3,(H,18,19)/t11?,12?,13-,14+/m0/s1 CH$LINK: CAS 519-09-5 CH$LINK: INCHIKEY GVGYEFKIHJTNQZ-CLRIEMFWSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094058.txt b/BAFG/MSBNK-BAFG-CSL2311094058.txt index 64fcd50571a..38bad314006 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094058.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094058.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C2CCC1[C@H]([C@H](C2)OC(=O)c3ccccc3)C(O)=O CH$IUPAC: InChI=1S/C16H19NO4/c1-17-11-7-8-12(17)14(15(18)19)13(9-11)21-16(20)10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3,(H,18,19)/t11?,12?,13-,14+/m0/s1 CH$LINK: CAS 519-09-5 CH$LINK: INCHIKEY GVGYEFKIHJTNQZ-CLRIEMFWSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094059.txt b/BAFG/MSBNK-BAFG-CSL2311094059.txt index 873738a1756..0631905bf0a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094059.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094059.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C2CCC1[C@H]([C@H](C2)OC(=O)c3ccccc3)C(O)=O CH$IUPAC: InChI=1S/C16H19NO4/c1-17-11-7-8-12(17)14(15(18)19)13(9-11)21-16(20)10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3,(H,18,19)/t11?,12?,13-,14+/m0/s1 CH$LINK: CAS 519-09-5 CH$LINK: INCHIKEY GVGYEFKIHJTNQZ-CLRIEMFWSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109406.txt b/BAFG/MSBNK-BAFG-CSL231109406.txt index db77a7fd913..b0fe29ba957 100644 --- a/BAFG/MSBNK-BAFG-CSL231109406.txt +++ b/BAFG/MSBNK-BAFG-CSL231109406.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)[P+](On1nnc2ccccc12)(N(C)C)N(C)C CH$IUPAC: InChI=1S/C12H22N6OP/c1-15(2)20(16(3)4,17(5)6)19-18-12-10-8-7-9-11(12)13-14-18/h7-10H,1-6H3/q+1 CH$LINK: CAS 56602-32-5 CH$LINK: INCHIKEY RROBIDXNTUAHFW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000315; Organic compounds; Organoheterocyclic compounds; Benzotriazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094060.txt b/BAFG/MSBNK-BAFG-CSL2311094060.txt index e883898b030..d624125724d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094060.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094060.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C2CCC1[C@H]([C@H](C2)OC(=O)c3ccccc3)C(O)=O CH$IUPAC: InChI=1S/C16H19NO4/c1-17-11-7-8-12(17)14(15(18)19)13(9-11)21-16(20)10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3,(H,18,19)/t11?,12?,13-,14+/m0/s1 CH$LINK: CAS 519-09-5 CH$LINK: INCHIKEY GVGYEFKIHJTNQZ-CLRIEMFWSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094061.txt b/BAFG/MSBNK-BAFG-CSL2311094061.txt index 6cf5fd3a9bf..9b86579ef18 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094061.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094061.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C2CCC1[C@H]([C@H](C2)OC(=O)c3ccccc3)C(O)=O CH$IUPAC: InChI=1S/C16H19NO4/c1-17-11-7-8-12(17)14(15(18)19)13(9-11)21-16(20)10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3,(H,18,19)/t11?,12?,13-,14+/m0/s1 CH$LINK: CAS 519-09-5 CH$LINK: INCHIKEY GVGYEFKIHJTNQZ-CLRIEMFWSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094062.txt b/BAFG/MSBNK-BAFG-CSL2311094062.txt index c8262904c21..7ba55566bb1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094062.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094062.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C2CCC1[C@H]([C@H](C2)OC(=O)c3ccccc3)C(O)=O CH$IUPAC: InChI=1S/C16H19NO4/c1-17-11-7-8-12(17)14(15(18)19)13(9-11)21-16(20)10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3,(H,18,19)/t11?,12?,13-,14+/m0/s1 CH$LINK: CAS 519-09-5 CH$LINK: INCHIKEY GVGYEFKIHJTNQZ-CLRIEMFWSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094063.txt b/BAFG/MSBNK-BAFG-CSL2311094063.txt index 2d0d9dcbaf8..7666e76b877 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094063.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094063.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C2CCC1[C@H]([C@H](C2)OC(=O)c3ccccc3)C(O)=O CH$IUPAC: InChI=1S/C16H19NO4/c1-17-11-7-8-12(17)14(15(18)19)13(9-11)21-16(20)10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3,(H,18,19)/t11?,12?,13-,14+/m0/s1 CH$LINK: CAS 519-09-5 CH$LINK: INCHIKEY GVGYEFKIHJTNQZ-CLRIEMFWSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094064.txt b/BAFG/MSBNK-BAFG-CSL2311094064.txt index 839dd1569ac..97071c161eb 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094064.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094064.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C2CCC1[C@H]([C@H](C2)OC(=O)c3ccccc3)C(O)=O CH$IUPAC: InChI=1S/C16H19NO4/c1-17-11-7-8-12(17)14(15(18)19)13(9-11)21-16(20)10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3,(H,18,19)/t11?,12?,13-,14+/m0/s1 CH$LINK: CAS 519-09-5 CH$LINK: INCHIKEY GVGYEFKIHJTNQZ-CLRIEMFWSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094065.txt b/BAFG/MSBNK-BAFG-CSL2311094065.txt index 76b88f072ef..e620c8d4d60 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094065.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094065.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C1NC(=O)C(N1)(c2ccccc2)c3ccccc3 CH$IUPAC: InChI=1S/C15H12N2O2/c18-13-15(17-14(19)16-13,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H2,16,17,18,19) CH$LINK: CAS 57-41-0 CH$LINK: INCHIKEY CXOFVDLJLONNDW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000250; Organic compounds; Organoheterocyclic compounds; Azolidines; Imidazolidines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094066.txt b/BAFG/MSBNK-BAFG-CSL2311094066.txt index 1e84a95ce5b..56365b1e2e4 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094066.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094066.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C1NC(=O)C(N1)(c2ccccc2)c3ccccc3 CH$IUPAC: InChI=1S/C15H12N2O2/c18-13-15(17-14(19)16-13,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H2,16,17,18,19) CH$LINK: CAS 57-41-0 CH$LINK: INCHIKEY CXOFVDLJLONNDW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000250; Organic compounds; Organoheterocyclic compounds; Azolidines; Imidazolidines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094067.txt b/BAFG/MSBNK-BAFG-CSL2311094067.txt index 5f69a02d821..7ba49e8247d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094067.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094067.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C1NC(=O)C(N1)(c2ccccc2)c3ccccc3 CH$IUPAC: InChI=1S/C15H12N2O2/c18-13-15(17-14(19)16-13,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H2,16,17,18,19) CH$LINK: CAS 57-41-0 CH$LINK: INCHIKEY CXOFVDLJLONNDW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000250; Organic compounds; Organoheterocyclic compounds; Azolidines; Imidazolidines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094068.txt b/BAFG/MSBNK-BAFG-CSL2311094068.txt index 8135b99c468..64fb729cbc1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094068.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094068.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C1NC(=O)C(N1)(c2ccccc2)c3ccccc3 CH$IUPAC: InChI=1S/C15H12N2O2/c18-13-15(17-14(19)16-13,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H2,16,17,18,19) CH$LINK: CAS 57-41-0 CH$LINK: INCHIKEY CXOFVDLJLONNDW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000250; Organic compounds; Organoheterocyclic compounds; Azolidines; Imidazolidines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094069.txt b/BAFG/MSBNK-BAFG-CSL2311094069.txt index 02409349fc5..e9992c64cc4 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094069.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094069.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C1NC(=O)C(N1)(c2ccccc2)c3ccccc3 CH$IUPAC: InChI=1S/C15H12N2O2/c18-13-15(17-14(19)16-13,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H2,16,17,18,19) CH$LINK: CAS 57-41-0 CH$LINK: INCHIKEY CXOFVDLJLONNDW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000250; Organic compounds; Organoheterocyclic compounds; Azolidines; Imidazolidines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109407.txt b/BAFG/MSBNK-BAFG-CSL231109407.txt index 8aec195b3e9..561638e563d 100644 --- a/BAFG/MSBNK-BAFG-CSL231109407.txt +++ b/BAFG/MSBNK-BAFG-CSL231109407.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)[P+](On1nnc2ccccc12)(N(C)C)N(C)C CH$IUPAC: InChI=1S/C12H22N6OP/c1-15(2)20(16(3)4,17(5)6)19-18-12-10-8-7-9-11(12)13-14-18/h7-10H,1-6H3/q+1 CH$LINK: CAS 56602-32-5 CH$LINK: INCHIKEY RROBIDXNTUAHFW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000315; Organic compounds; Organoheterocyclic compounds; Benzotriazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094070.txt b/BAFG/MSBNK-BAFG-CSL2311094070.txt index f49d5c2529f..3d68a866602 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094070.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094070.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C1NC(=O)C(N1)(c2ccccc2)c3ccccc3 CH$IUPAC: InChI=1S/C15H12N2O2/c18-13-15(17-14(19)16-13,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H2,16,17,18,19) CH$LINK: CAS 57-41-0 CH$LINK: INCHIKEY CXOFVDLJLONNDW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000250; Organic compounds; Organoheterocyclic compounds; Azolidines; Imidazolidines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094071.txt b/BAFG/MSBNK-BAFG-CSL2311094071.txt index a638ca9056d..1128b38a8cf 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094071.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094071.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C1NC(=O)C(N1)(c2ccccc2)c3ccccc3 CH$IUPAC: InChI=1S/C15H12N2O2/c18-13-15(17-14(19)16-13,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H2,16,17,18,19) CH$LINK: CAS 57-41-0 CH$LINK: INCHIKEY CXOFVDLJLONNDW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000250; Organic compounds; Organoheterocyclic compounds; Azolidines; Imidazolidines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094072.txt b/BAFG/MSBNK-BAFG-CSL2311094072.txt index e1c40a91e41..2166e4fb714 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094072.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094072.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C1NC(=O)C(N1)(c2ccccc2)c3ccccc3 CH$IUPAC: InChI=1S/C15H12N2O2/c18-13-15(17-14(19)16-13,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H2,16,17,18,19) CH$LINK: CAS 57-41-0 CH$LINK: INCHIKEY CXOFVDLJLONNDW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000250; Organic compounds; Organoheterocyclic compounds; Azolidines; Imidazolidines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094073.txt b/BAFG/MSBNK-BAFG-CSL2311094073.txt index bc144dac133..f56c5d12e1d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094073.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094073.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C1NC(=O)C(N1)(c2ccccc2)c3ccccc3 CH$IUPAC: InChI=1S/C15H12N2O2/c18-13-15(17-14(19)16-13,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H2,16,17,18,19) CH$LINK: CAS 57-41-0 CH$LINK: INCHIKEY CXOFVDLJLONNDW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000250; Organic compounds; Organoheterocyclic compounds; Azolidines; Imidazolidines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094074.txt b/BAFG/MSBNK-BAFG-CSL2311094074.txt index 2fe3e776f70..1d96f63db8d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094074.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094074.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C1NC(=O)C(N1)(c2ccccc2)c3ccccc3 CH$IUPAC: InChI=1S/C15H12N2O2/c18-13-15(17-14(19)16-13,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H2,16,17,18,19) CH$LINK: CAS 57-41-0 CH$LINK: INCHIKEY CXOFVDLJLONNDW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000250; Organic compounds; Organoheterocyclic compounds; Azolidines; Imidazolidines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094075.txt b/BAFG/MSBNK-BAFG-CSL2311094075.txt index d7b595741f3..95385690aad 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094075.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094075.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C1NC(=O)C(N1)(c2ccccc2)c3ccccc3 CH$IUPAC: InChI=1S/C15H12N2O2/c18-13-15(17-14(19)16-13,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H2,16,17,18,19) CH$LINK: CAS 57-41-0 CH$LINK: INCHIKEY CXOFVDLJLONNDW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000250; Organic compounds; Organoheterocyclic compounds; Azolidines; Imidazolidines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094076.txt b/BAFG/MSBNK-BAFG-CSL2311094076.txt index ca6ac26d584..d44062f7089 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094076.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094076.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C1NC(=O)C(N1)(c2ccccc2)c3ccccc3 CH$IUPAC: InChI=1S/C15H12N2O2/c18-13-15(17-14(19)16-13,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H2,16,17,18,19) CH$LINK: CAS 57-41-0 CH$LINK: INCHIKEY CXOFVDLJLONNDW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000250; Organic compounds; Organoheterocyclic compounds; Azolidines; Imidazolidines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094077.txt b/BAFG/MSBNK-BAFG-CSL2311094077.txt index b7e505ddeab..d47c0b931c8 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094077.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094077.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C1NC(=O)C(N1)(c2ccccc2)c3ccccc3 CH$IUPAC: InChI=1S/C15H12N2O2/c18-13-15(17-14(19)16-13,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H2,16,17,18,19) CH$LINK: CAS 57-41-0 CH$LINK: INCHIKEY CXOFVDLJLONNDW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000250; Organic compounds; Organoheterocyclic compounds; Azolidines; Imidazolidines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094078.txt b/BAFG/MSBNK-BAFG-CSL2311094078.txt index b288f7fb525..64437a2030c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094078.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094078.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C1NC(=O)C(N1)(c2ccccc2)c3ccccc3 CH$IUPAC: InChI=1S/C15H12N2O2/c18-13-15(17-14(19)16-13,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H2,16,17,18,19) CH$LINK: CAS 57-41-0 CH$LINK: INCHIKEY CXOFVDLJLONNDW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000250; Organic compounds; Organoheterocyclic compounds; Azolidines; Imidazolidines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094079.txt b/BAFG/MSBNK-BAFG-CSL2311094079.txt index 25d0409a9cb..3a5441c9840 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094079.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094079.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C1NC(=O)C(N1)(c2ccccc2)c3ccccc3 CH$IUPAC: InChI=1S/C15H12N2O2/c18-13-15(17-14(19)16-13,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H2,16,17,18,19) CH$LINK: CAS 57-41-0 CH$LINK: INCHIKEY CXOFVDLJLONNDW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000250; Organic compounds; Organoheterocyclic compounds; Azolidines; Imidazolidines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109408.txt b/BAFG/MSBNK-BAFG-CSL231109408.txt index 177e20fb77c..358d627c486 100644 --- a/BAFG/MSBNK-BAFG-CSL231109408.txt +++ b/BAFG/MSBNK-BAFG-CSL231109408.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)[P+](On1nnc2ccccc12)(N(C)C)N(C)C CH$IUPAC: InChI=1S/C12H22N6OP/c1-15(2)20(16(3)4,17(5)6)19-18-12-10-8-7-9-11(12)13-14-18/h7-10H,1-6H3/q+1 CH$LINK: CAS 56602-32-5 CH$LINK: INCHIKEY RROBIDXNTUAHFW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000315; Organic compounds; Organoheterocyclic compounds; Benzotriazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094080.txt b/BAFG/MSBNK-BAFG-CSL2311094080.txt index c1cd1c00574..0c6b3705055 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094080.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094080.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C1NC(=O)C(N1)(c2ccccc2)c3ccccc3 CH$IUPAC: InChI=1S/C15H12N2O2/c18-13-15(17-14(19)16-13,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H2,16,17,18,19) CH$LINK: CAS 57-41-0 CH$LINK: INCHIKEY CXOFVDLJLONNDW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000250; Organic compounds; Organoheterocyclic compounds; Azolidines; Imidazolidines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094081.txt b/BAFG/MSBNK-BAFG-CSL2311094081.txt index b99ec286754..70e040c8a0c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094081.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094081.txt @@ -15,6 +15,7 @@ CH$SMILES: C[N+](C)(CC(c1ccc(cc1)OC)C2(CCCCC2)O)[O-] CH$IUPAC: InChI=1S/C17H27NO3/c1-18(2,20)13-16(17(19)11-5-4-6-12-17)14-7-9-15(21-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3 CH$LINK: CAS 1094598-37-4 CH$LINK: INCHIKEY LASJEFFANGIOGZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000138; Organic compounds; Benzenoids; Phenol ethers; Anisoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094082.txt b/BAFG/MSBNK-BAFG-CSL2311094082.txt index ed064f2a988..1961dabdc12 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094082.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094082.txt @@ -15,6 +15,7 @@ CH$SMILES: C[N+](C)(CC(c1ccc(cc1)OC)C2(CCCCC2)O)[O-] CH$IUPAC: InChI=1S/C17H27NO3/c1-18(2,20)13-16(17(19)11-5-4-6-12-17)14-7-9-15(21-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3 CH$LINK: CAS 1094598-37-4 CH$LINK: INCHIKEY LASJEFFANGIOGZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000138; Organic compounds; Benzenoids; Phenol ethers; Anisoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094083.txt b/BAFG/MSBNK-BAFG-CSL2311094083.txt index 2d08a7f3b5a..03df7b26134 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094083.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094083.txt @@ -15,6 +15,7 @@ CH$SMILES: C[N+](C)(CC(c1ccc(cc1)OC)C2(CCCCC2)O)[O-] CH$IUPAC: InChI=1S/C17H27NO3/c1-18(2,20)13-16(17(19)11-5-4-6-12-17)14-7-9-15(21-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3 CH$LINK: CAS 1094598-37-4 CH$LINK: INCHIKEY LASJEFFANGIOGZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000138; Organic compounds; Benzenoids; Phenol ethers; Anisoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094084.txt b/BAFG/MSBNK-BAFG-CSL2311094084.txt index 2c71d4db8d2..05e980bdf53 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094084.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094084.txt @@ -15,6 +15,7 @@ CH$SMILES: C[N+](C)(CC(c1ccc(cc1)OC)C2(CCCCC2)O)[O-] CH$IUPAC: InChI=1S/C17H27NO3/c1-18(2,20)13-16(17(19)11-5-4-6-12-17)14-7-9-15(21-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3 CH$LINK: CAS 1094598-37-4 CH$LINK: INCHIKEY LASJEFFANGIOGZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000138; Organic compounds; Benzenoids; Phenol ethers; Anisoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094085.txt b/BAFG/MSBNK-BAFG-CSL2311094085.txt index 22320f851b0..800a68df29e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094085.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094085.txt @@ -15,6 +15,7 @@ CH$SMILES: C[N+](C)(CC(c1ccc(cc1)OC)C2(CCCCC2)O)[O-] CH$IUPAC: InChI=1S/C17H27NO3/c1-18(2,20)13-16(17(19)11-5-4-6-12-17)14-7-9-15(21-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3 CH$LINK: CAS 1094598-37-4 CH$LINK: INCHIKEY LASJEFFANGIOGZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000138; Organic compounds; Benzenoids; Phenol ethers; Anisoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094086.txt b/BAFG/MSBNK-BAFG-CSL2311094086.txt index 9ea2d089e91..75a572c8482 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094086.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094086.txt @@ -15,6 +15,7 @@ CH$SMILES: C[N+](C)(CC(c1ccc(cc1)OC)C2(CCCCC2)O)[O-] CH$IUPAC: InChI=1S/C17H27NO3/c1-18(2,20)13-16(17(19)11-5-4-6-12-17)14-7-9-15(21-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3 CH$LINK: CAS 1094598-37-4 CH$LINK: INCHIKEY LASJEFFANGIOGZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000138; Organic compounds; Benzenoids; Phenol ethers; Anisoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094087.txt b/BAFG/MSBNK-BAFG-CSL2311094087.txt index 6bbeed3341c..52f521dcab2 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094087.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094087.txt @@ -15,6 +15,7 @@ CH$SMILES: C[N+](C)(CC(c1ccc(cc1)OC)C2(CCCCC2)O)[O-] CH$IUPAC: InChI=1S/C17H27NO3/c1-18(2,20)13-16(17(19)11-5-4-6-12-17)14-7-9-15(21-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3 CH$LINK: CAS 1094598-37-4 CH$LINK: INCHIKEY LASJEFFANGIOGZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000138; Organic compounds; Benzenoids; Phenol ethers; Anisoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094088.txt b/BAFG/MSBNK-BAFG-CSL2311094088.txt index 93a67a61d37..1304ffd578e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094088.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094088.txt @@ -15,6 +15,7 @@ CH$SMILES: C[N+](C)(CC(c1ccc(cc1)OC)C2(CCCCC2)O)[O-] CH$IUPAC: InChI=1S/C17H27NO3/c1-18(2,20)13-16(17(19)11-5-4-6-12-17)14-7-9-15(21-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3 CH$LINK: CAS 1094598-37-4 CH$LINK: INCHIKEY LASJEFFANGIOGZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000138; Organic compounds; Benzenoids; Phenol ethers; Anisoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094089.txt b/BAFG/MSBNK-BAFG-CSL2311094089.txt index 749f89ec375..158d4413438 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094089.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094089.txt @@ -15,6 +15,7 @@ CH$SMILES: C[N+](C)(CC(c1ccc(cc1)OC)C2(CCCCC2)O)[O-] CH$IUPAC: InChI=1S/C17H27NO3/c1-18(2,20)13-16(17(19)11-5-4-6-12-17)14-7-9-15(21-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3 CH$LINK: CAS 1094598-37-4 CH$LINK: INCHIKEY LASJEFFANGIOGZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000138; Organic compounds; Benzenoids; Phenol ethers; Anisoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109409.txt b/BAFG/MSBNK-BAFG-CSL231109409.txt index a554c17fb72..14b49e3a4e2 100644 --- a/BAFG/MSBNK-BAFG-CSL231109409.txt +++ b/BAFG/MSBNK-BAFG-CSL231109409.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCCCCCC[N+](C)(C)C CH$IUPAC: InChI=1S/C21H46N/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(2,3)4/h5-21H2,1-4H3/q+1 CH$LINK: CAS 15461-40-2 CH$LINK: INCHIKEY PDSVZUAJOIQXRK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094090.txt b/BAFG/MSBNK-BAFG-CSL2311094090.txt index 5374fdf8603..43f1361ef9a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094090.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094090.txt @@ -15,6 +15,7 @@ CH$SMILES: C[N+](C)(CC(c1ccc(cc1)OC)C2(CCCCC2)O)[O-] CH$IUPAC: InChI=1S/C17H27NO3/c1-18(2,20)13-16(17(19)11-5-4-6-12-17)14-7-9-15(21-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3 CH$LINK: CAS 1094598-37-4 CH$LINK: INCHIKEY LASJEFFANGIOGZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000138; Organic compounds; Benzenoids; Phenol ethers; Anisoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094091.txt b/BAFG/MSBNK-BAFG-CSL2311094091.txt index 5c3c110f651..6df338907f1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094091.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094091.txt @@ -15,6 +15,7 @@ CH$SMILES: C[N+](C)(CC(c1ccc(cc1)OC)C2(CCCCC2)O)[O-] CH$IUPAC: InChI=1S/C17H27NO3/c1-18(2,20)13-16(17(19)11-5-4-6-12-17)14-7-9-15(21-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3 CH$LINK: CAS 1094598-37-4 CH$LINK: INCHIKEY LASJEFFANGIOGZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000138; Organic compounds; Benzenoids; Phenol ethers; Anisoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094092.txt b/BAFG/MSBNK-BAFG-CSL2311094092.txt index 509c334f218..58ae9c9133e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094092.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094092.txt @@ -15,6 +15,7 @@ CH$SMILES: C[N+](C)(CC(c1ccc(cc1)OC)C2(CCCCC2)O)[O-] CH$IUPAC: InChI=1S/C17H27NO3/c1-18(2,20)13-16(17(19)11-5-4-6-12-17)14-7-9-15(21-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3 CH$LINK: CAS 1094598-37-4 CH$LINK: INCHIKEY LASJEFFANGIOGZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000138; Organic compounds; Benzenoids; Phenol ethers; Anisoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094093.txt b/BAFG/MSBNK-BAFG-CSL2311094093.txt index 583cabbed3a..9731c23a1fb 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094093.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094093.txt @@ -15,6 +15,7 @@ CH$SMILES: C[N+](C)(CC(c1ccc(cc1)OC)C2(CCCCC2)O)[O-] CH$IUPAC: InChI=1S/C17H27NO3/c1-18(2,20)13-16(17(19)11-5-4-6-12-17)14-7-9-15(21-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3 CH$LINK: CAS 1094598-37-4 CH$LINK: INCHIKEY LASJEFFANGIOGZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000138; Organic compounds; Benzenoids; Phenol ethers; Anisoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094094.txt b/BAFG/MSBNK-BAFG-CSL2311094094.txt index 974f36105de..4d4899df004 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094094.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094094.txt @@ -15,6 +15,7 @@ CH$SMILES: C[N+](C)(CC(c1ccc(cc1)OC)C2(CCCCC2)O)[O-] CH$IUPAC: InChI=1S/C17H27NO3/c1-18(2,20)13-16(17(19)11-5-4-6-12-17)14-7-9-15(21-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3 CH$LINK: CAS 1094598-37-4 CH$LINK: INCHIKEY LASJEFFANGIOGZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000138; Organic compounds; Benzenoids; Phenol ethers; Anisoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094095.txt b/BAFG/MSBNK-BAFG-CSL2311094095.txt index 22d956842e3..5a70f5157eb 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094095.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094095.txt @@ -15,6 +15,7 @@ CH$SMILES: C[N+](C)(CC(c1ccc(cc1)OC)C2(CCCCC2)O)[O-] CH$IUPAC: InChI=1S/C17H27NO3/c1-18(2,20)13-16(17(19)11-5-4-6-12-17)14-7-9-15(21-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3 CH$LINK: CAS 1094598-37-4 CH$LINK: INCHIKEY LASJEFFANGIOGZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000138; Organic compounds; Benzenoids; Phenol ethers; Anisoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094096.txt b/BAFG/MSBNK-BAFG-CSL2311094096.txt index a8dbfc32eb6..9836724fca9 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094096.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094096.txt @@ -15,6 +15,7 @@ CH$SMILES: C[N+](C)(CC(c1ccc(cc1)OC)C2(CCCCC2)O)[O-] CH$IUPAC: InChI=1S/C17H27NO3/c1-18(2,20)13-16(17(19)11-5-4-6-12-17)14-7-9-15(21-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3 CH$LINK: CAS 1094598-37-4 CH$LINK: INCHIKEY LASJEFFANGIOGZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000138; Organic compounds; Benzenoids; Phenol ethers; Anisoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094097.txt b/BAFG/MSBNK-BAFG-CSL2311094097.txt index 7f9c54ac6e6..944a88d5361 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094097.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094097.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C1CN(CC2N1CCc3ccccc23)C(=O)C4CCCCC4 CH$IUPAC: InChI=1S/C19H24N2O2/c22-18-13-20(19(23)15-7-2-1-3-8-15)12-17-16-9-5-4-6-14(16)10-11-21(17)18/h4-6,9,15,17H,1-3,7-8,10-13H2 CH$LINK: CAS 55268-74-1 CH$LINK: INCHIKEY FSVJFNAIGNNGKK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002955; Organic compounds; Organoheterocyclic compounds; Tetrahydroisoquinolines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094098.txt b/BAFG/MSBNK-BAFG-CSL2311094098.txt index 7dbcf733f7b..f380652dfd1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094098.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094098.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C1CN(CC2N1CCc3ccccc23)C(=O)C4CCCCC4 CH$IUPAC: InChI=1S/C19H24N2O2/c22-18-13-20(19(23)15-7-2-1-3-8-15)12-17-16-9-5-4-6-14(16)10-11-21(17)18/h4-6,9,15,17H,1-3,7-8,10-13H2 CH$LINK: CAS 55268-74-1 CH$LINK: INCHIKEY FSVJFNAIGNNGKK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002955; Organic compounds; Organoheterocyclic compounds; Tetrahydroisoquinolines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094099.txt b/BAFG/MSBNK-BAFG-CSL2311094099.txt index 27c0b713db8..31f6063560b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094099.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094099.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C1CN(CC2N1CCc3ccccc23)C(=O)C4CCCCC4 CH$IUPAC: InChI=1S/C19H24N2O2/c22-18-13-20(19(23)15-7-2-1-3-8-15)12-17-16-9-5-4-6-14(16)10-11-21(17)18/h4-6,9,15,17H,1-3,7-8,10-13H2 CH$LINK: CAS 55268-74-1 CH$LINK: INCHIKEY FSVJFNAIGNNGKK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002955; Organic compounds; Organoheterocyclic compounds; Tetrahydroisoquinolines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23110941.txt b/BAFG/MSBNK-BAFG-CSL23110941.txt index b6e1277699a..0b55d692249 100644 --- a/BAFG/MSBNK-BAFG-CSL23110941.txt +++ b/BAFG/MSBNK-BAFG-CSL23110941.txt @@ -15,6 +15,7 @@ CH$SMILES: C[N+](C)(C)Cc1ccc(cc1)C=C CH$IUPAC: InChI=1S/C12H18N/c1-5-11-6-8-12(9-7-11)10-13(2,3)4/h5-9H,1,10H2,2-4H3/q+1 CH$LINK: CAS 46231-82-7 CH$LINK: INCHIKEY WIKAJTNLVCYEQJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109410.txt b/BAFG/MSBNK-BAFG-CSL231109410.txt index eadee06c5b8..36b236d6abb 100644 --- a/BAFG/MSBNK-BAFG-CSL231109410.txt +++ b/BAFG/MSBNK-BAFG-CSL231109410.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCCCCCC[N+](C)(C)C CH$IUPAC: InChI=1S/C21H46N/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(2,3)4/h5-21H2,1-4H3/q+1 CH$LINK: CAS 15461-40-2 CH$LINK: INCHIKEY PDSVZUAJOIQXRK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094100.txt b/BAFG/MSBNK-BAFG-CSL2311094100.txt index ed3240053fb..09d6db23c5a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094100.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094100.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C1CN(CC2N1CCc3ccccc23)C(=O)C4CCCCC4 CH$IUPAC: InChI=1S/C19H24N2O2/c22-18-13-20(19(23)15-7-2-1-3-8-15)12-17-16-9-5-4-6-14(16)10-11-21(17)18/h4-6,9,15,17H,1-3,7-8,10-13H2 CH$LINK: CAS 55268-74-1 CH$LINK: INCHIKEY FSVJFNAIGNNGKK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002955; Organic compounds; Organoheterocyclic compounds; Tetrahydroisoquinolines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094101.txt b/BAFG/MSBNK-BAFG-CSL2311094101.txt index 6977c8c3b96..dc28c686d4f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094101.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094101.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C1CN(CC2N1CCc3ccccc23)C(=O)C4CCCCC4 CH$IUPAC: InChI=1S/C19H24N2O2/c22-18-13-20(19(23)15-7-2-1-3-8-15)12-17-16-9-5-4-6-14(16)10-11-21(17)18/h4-6,9,15,17H,1-3,7-8,10-13H2 CH$LINK: CAS 55268-74-1 CH$LINK: INCHIKEY FSVJFNAIGNNGKK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002955; Organic compounds; Organoheterocyclic compounds; Tetrahydroisoquinolines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094102.txt b/BAFG/MSBNK-BAFG-CSL2311094102.txt index a0af012f0c6..4a85df4a3e6 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094102.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094102.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C1CN(CC2N1CCc3ccccc23)C(=O)C4CCCCC4 CH$IUPAC: InChI=1S/C19H24N2O2/c22-18-13-20(19(23)15-7-2-1-3-8-15)12-17-16-9-5-4-6-14(16)10-11-21(17)18/h4-6,9,15,17H,1-3,7-8,10-13H2 CH$LINK: CAS 55268-74-1 CH$LINK: INCHIKEY FSVJFNAIGNNGKK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002955; Organic compounds; Organoheterocyclic compounds; Tetrahydroisoquinolines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094103.txt b/BAFG/MSBNK-BAFG-CSL2311094103.txt index b0ab6eec74c..fa9dd9aac41 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094103.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094103.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C1CN(CC2N1CCc3ccccc23)C(=O)C4CCCCC4 CH$IUPAC: InChI=1S/C19H24N2O2/c22-18-13-20(19(23)15-7-2-1-3-8-15)12-17-16-9-5-4-6-14(16)10-11-21(17)18/h4-6,9,15,17H,1-3,7-8,10-13H2 CH$LINK: CAS 55268-74-1 CH$LINK: INCHIKEY FSVJFNAIGNNGKK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002955; Organic compounds; Organoheterocyclic compounds; Tetrahydroisoquinolines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094104.txt b/BAFG/MSBNK-BAFG-CSL2311094104.txt index 36c4d828ef9..102aa99617e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094104.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094104.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C1CN(CC2N1CCc3ccccc23)C(=O)C4CCCCC4 CH$IUPAC: InChI=1S/C19H24N2O2/c22-18-13-20(19(23)15-7-2-1-3-8-15)12-17-16-9-5-4-6-14(16)10-11-21(17)18/h4-6,9,15,17H,1-3,7-8,10-13H2 CH$LINK: CAS 55268-74-1 CH$LINK: INCHIKEY FSVJFNAIGNNGKK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002955; Organic compounds; Organoheterocyclic compounds; Tetrahydroisoquinolines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094105.txt b/BAFG/MSBNK-BAFG-CSL2311094105.txt index 9a6c1827255..705402d3f71 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094105.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094105.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C1CN(CC2N1CCc3ccccc23)C(=O)C4CCCCC4 CH$IUPAC: InChI=1S/C19H24N2O2/c22-18-13-20(19(23)15-7-2-1-3-8-15)12-17-16-9-5-4-6-14(16)10-11-21(17)18/h4-6,9,15,17H,1-3,7-8,10-13H2 CH$LINK: CAS 55268-74-1 CH$LINK: INCHIKEY FSVJFNAIGNNGKK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002955; Organic compounds; Organoheterocyclic compounds; Tetrahydroisoquinolines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094106.txt b/BAFG/MSBNK-BAFG-CSL2311094106.txt index 39381e96646..a89e7841385 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094106.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094106.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C1CN(CC2N1CCc3ccccc23)C(=O)C4CCCCC4 CH$IUPAC: InChI=1S/C19H24N2O2/c22-18-13-20(19(23)15-7-2-1-3-8-15)12-17-16-9-5-4-6-14(16)10-11-21(17)18/h4-6,9,15,17H,1-3,7-8,10-13H2 CH$LINK: CAS 55268-74-1 CH$LINK: INCHIKEY FSVJFNAIGNNGKK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002955; Organic compounds; Organoheterocyclic compounds; Tetrahydroisoquinolines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094107.txt b/BAFG/MSBNK-BAFG-CSL2311094107.txt index 279cbf00d42..88acf687a95 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094107.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094107.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C1CN(CC2N1CCc3ccccc23)C(=O)C4CCCCC4 CH$IUPAC: InChI=1S/C19H24N2O2/c22-18-13-20(19(23)15-7-2-1-3-8-15)12-17-16-9-5-4-6-14(16)10-11-21(17)18/h4-6,9,15,17H,1-3,7-8,10-13H2 CH$LINK: CAS 55268-74-1 CH$LINK: INCHIKEY FSVJFNAIGNNGKK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002955; Organic compounds; Organoheterocyclic compounds; Tetrahydroisoquinolines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094108.txt b/BAFG/MSBNK-BAFG-CSL2311094108.txt index 8563e3db4b0..79b261dfd83 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094108.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094108.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C1CN(CC2N1CCc3ccccc23)C(=O)C4CCCCC4 CH$IUPAC: InChI=1S/C19H24N2O2/c22-18-13-20(19(23)15-7-2-1-3-8-15)12-17-16-9-5-4-6-14(16)10-11-21(17)18/h4-6,9,15,17H,1-3,7-8,10-13H2 CH$LINK: CAS 55268-74-1 CH$LINK: INCHIKEY FSVJFNAIGNNGKK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002955; Organic compounds; Organoheterocyclic compounds; Tetrahydroisoquinolines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094109.txt b/BAFG/MSBNK-BAFG-CSL2311094109.txt index 72f9c900176..a9ef1e2c14f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094109.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094109.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C1CN(CC2N1CCc3ccccc23)C(=O)C4CCCCC4 CH$IUPAC: InChI=1S/C19H24N2O2/c22-18-13-20(19(23)15-7-2-1-3-8-15)12-17-16-9-5-4-6-14(16)10-11-21(17)18/h4-6,9,15,17H,1-3,7-8,10-13H2 CH$LINK: CAS 55268-74-1 CH$LINK: INCHIKEY FSVJFNAIGNNGKK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002955; Organic compounds; Organoheterocyclic compounds; Tetrahydroisoquinolines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109411.txt b/BAFG/MSBNK-BAFG-CSL231109411.txt index fa8c48a939e..5dca4eed3c6 100644 --- a/BAFG/MSBNK-BAFG-CSL231109411.txt +++ b/BAFG/MSBNK-BAFG-CSL231109411.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCCCCCC[N+](C)(C)C CH$IUPAC: InChI=1S/C21H46N/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(2,3)4/h5-21H2,1-4H3/q+1 CH$LINK: CAS 15461-40-2 CH$LINK: INCHIKEY PDSVZUAJOIQXRK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094110.txt b/BAFG/MSBNK-BAFG-CSL2311094110.txt index 19289a793ca..58b2693d95a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094110.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094110.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C1CN(CC2N1CCc3ccccc23)C(=O)C4CCCCC4 CH$IUPAC: InChI=1S/C19H24N2O2/c22-18-13-20(19(23)15-7-2-1-3-8-15)12-17-16-9-5-4-6-14(16)10-11-21(17)18/h4-6,9,15,17H,1-3,7-8,10-13H2 CH$LINK: CAS 55268-74-1 CH$LINK: INCHIKEY FSVJFNAIGNNGKK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002955; Organic compounds; Organoheterocyclic compounds; Tetrahydroisoquinolines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094111.txt b/BAFG/MSBNK-BAFG-CSL2311094111.txt index 0c2c697ba88..05041d05bed 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094111.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094111.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C1CN(CC2N1CCc3ccccc23)C(=O)C4CCCCC4 CH$IUPAC: InChI=1S/C19H24N2O2/c22-18-13-20(19(23)15-7-2-1-3-8-15)12-17-16-9-5-4-6-14(16)10-11-21(17)18/h4-6,9,15,17H,1-3,7-8,10-13H2 CH$LINK: CAS 55268-74-1 CH$LINK: INCHIKEY FSVJFNAIGNNGKK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002955; Organic compounds; Organoheterocyclic compounds; Tetrahydroisoquinolines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094112.txt b/BAFG/MSBNK-BAFG-CSL2311094112.txt index 286cdf1c089..1673ae69539 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094112.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094112.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C1CN(CC2N1CCc3ccccc23)C(=O)C4CCCCC4 CH$IUPAC: InChI=1S/C19H24N2O2/c22-18-13-20(19(23)15-7-2-1-3-8-15)12-17-16-9-5-4-6-14(16)10-11-21(17)18/h4-6,9,15,17H,1-3,7-8,10-13H2 CH$LINK: CAS 55268-74-1 CH$LINK: INCHIKEY FSVJFNAIGNNGKK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002955; Organic compounds; Organoheterocyclic compounds; Tetrahydroisoquinolines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094113.txt b/BAFG/MSBNK-BAFG-CSL2311094113.txt index e5bea675dc5..4c20665112f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094113.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094113.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](Cc3c2c(c4c(c3O)C(=O)c5ccc CH$IUPAC: InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3/t10-,13-,15-,17-,22+,27-/m0/s1 CH$LINK: CAS 23214-92-8 CH$LINK: INCHIKEY AOJJSUZBOXZQNB-TZSSRYMLSA-N +CH$LINK: ChemOnt CHEMONTID:0002106; Organic compounds; Phenylpropanoids and polyketides; Anthracyclines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094114.txt b/BAFG/MSBNK-BAFG-CSL2311094114.txt index 42c5ab67fea..38b2e1e1ef7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094114.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094114.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](Cc3c2c(c4c(c3O)C(=O)c5ccc CH$IUPAC: InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3/t10-,13-,15-,17-,22+,27-/m0/s1 CH$LINK: CAS 23214-92-8 CH$LINK: INCHIKEY AOJJSUZBOXZQNB-TZSSRYMLSA-N +CH$LINK: ChemOnt CHEMONTID:0002106; Organic compounds; Phenylpropanoids and polyketides; Anthracyclines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094115.txt b/BAFG/MSBNK-BAFG-CSL2311094115.txt index dbc90a7371e..3ba680b5a0c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094115.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094115.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](Cc3c2c(c4c(c3O)C(=O)c5ccc CH$IUPAC: InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3/t10-,13-,15-,17-,22+,27-/m0/s1 CH$LINK: CAS 23214-92-8 CH$LINK: INCHIKEY AOJJSUZBOXZQNB-TZSSRYMLSA-N +CH$LINK: ChemOnt CHEMONTID:0002106; Organic compounds; Phenylpropanoids and polyketides; Anthracyclines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094116.txt b/BAFG/MSBNK-BAFG-CSL2311094116.txt index a7cb07b56cb..36b4b665013 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094116.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094116.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](Cc3c2c(c4c(c3O)C(=O)c5ccc CH$IUPAC: InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3/t10-,13-,15-,17-,22+,27-/m0/s1 CH$LINK: CAS 23214-92-8 CH$LINK: INCHIKEY AOJJSUZBOXZQNB-TZSSRYMLSA-N +CH$LINK: ChemOnt CHEMONTID:0002106; Organic compounds; Phenylpropanoids and polyketides; Anthracyclines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094117.txt b/BAFG/MSBNK-BAFG-CSL2311094117.txt index 51fc5284006..3f877f93076 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094117.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094117.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](Cc3c2c(c4c(c3O)C(=O)c5ccc CH$IUPAC: InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3/t10-,13-,15-,17-,22+,27-/m0/s1 CH$LINK: CAS 23214-92-8 CH$LINK: INCHIKEY AOJJSUZBOXZQNB-TZSSRYMLSA-N +CH$LINK: ChemOnt CHEMONTID:0002106; Organic compounds; Phenylpropanoids and polyketides; Anthracyclines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094118.txt b/BAFG/MSBNK-BAFG-CSL2311094118.txt index a2f5577b6cb..394a6dddbab 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094118.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094118.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](Cc3c2c(c4c(c3O)C(=O)c5ccc CH$IUPAC: InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3/t10-,13-,15-,17-,22+,27-/m0/s1 CH$LINK: CAS 23214-92-8 CH$LINK: INCHIKEY AOJJSUZBOXZQNB-TZSSRYMLSA-N +CH$LINK: ChemOnt CHEMONTID:0002106; Organic compounds; Phenylpropanoids and polyketides; Anthracyclines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094119.txt b/BAFG/MSBNK-BAFG-CSL2311094119.txt index 63084eef65f..5430c2e461c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094119.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094119.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](Cc3c2c(c4c(c3O)C(=O)c5ccc CH$IUPAC: InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3/t10-,13-,15-,17-,22+,27-/m0/s1 CH$LINK: CAS 23214-92-8 CH$LINK: INCHIKEY AOJJSUZBOXZQNB-TZSSRYMLSA-N +CH$LINK: ChemOnt CHEMONTID:0002106; Organic compounds; Phenylpropanoids and polyketides; Anthracyclines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109412.txt b/BAFG/MSBNK-BAFG-CSL231109412.txt index 92e1acf4bc7..89473246f81 100644 --- a/BAFG/MSBNK-BAFG-CSL231109412.txt +++ b/BAFG/MSBNK-BAFG-CSL231109412.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCCCCCC[N+](C)(C)C CH$IUPAC: InChI=1S/C21H46N/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(2,3)4/h5-21H2,1-4H3/q+1 CH$LINK: CAS 15461-40-2 CH$LINK: INCHIKEY PDSVZUAJOIQXRK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094120.txt b/BAFG/MSBNK-BAFG-CSL2311094120.txt index 08d575b980c..0a44197cd38 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094120.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094120.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](Cc3c2c(c4c(c3O)C(=O)c5ccc CH$IUPAC: InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3/t10-,13-,15-,17-,22+,27-/m0/s1 CH$LINK: CAS 23214-92-8 CH$LINK: INCHIKEY AOJJSUZBOXZQNB-TZSSRYMLSA-N +CH$LINK: ChemOnt CHEMONTID:0002106; Organic compounds; Phenylpropanoids and polyketides; Anthracyclines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094121.txt b/BAFG/MSBNK-BAFG-CSL2311094121.txt index 860f2f2d5e0..90bb84af9d4 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094121.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094121.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](Cc3c2c(c4c(c3O)C(=O)c5ccc CH$IUPAC: InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3/t10-,13-,15-,17-,22+,27-/m0/s1 CH$LINK: CAS 23214-92-8 CH$LINK: INCHIKEY AOJJSUZBOXZQNB-TZSSRYMLSA-N +CH$LINK: ChemOnt CHEMONTID:0002106; Organic compounds; Phenylpropanoids and polyketides; Anthracyclines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094122.txt b/BAFG/MSBNK-BAFG-CSL2311094122.txt index 91705334174..d4683083bd1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094122.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094122.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](Cc3c2c(c4c(c3O)C(=O)c5ccc CH$IUPAC: InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3/t10-,13-,15-,17-,22+,27-/m0/s1 CH$LINK: CAS 23214-92-8 CH$LINK: INCHIKEY AOJJSUZBOXZQNB-TZSSRYMLSA-N +CH$LINK: ChemOnt CHEMONTID:0002106; Organic compounds; Phenylpropanoids and polyketides; Anthracyclines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094123.txt b/BAFG/MSBNK-BAFG-CSL2311094123.txt index e334e710927..3b417253b4b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094123.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094123.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](Cc3c2c(c4c(c3O)C(=O)c5ccc CH$IUPAC: InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3/t10-,13-,15-,17-,22+,27-/m0/s1 CH$LINK: CAS 23214-92-8 CH$LINK: INCHIKEY AOJJSUZBOXZQNB-TZSSRYMLSA-N +CH$LINK: ChemOnt CHEMONTID:0002106; Organic compounds; Phenylpropanoids and polyketides; Anthracyclines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094124.txt b/BAFG/MSBNK-BAFG-CSL2311094124.txt index 893d9cebdd9..2adf624062d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094124.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094124.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](Cc3c2c(c4c(c3O)C(=O)c5ccc CH$IUPAC: InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3/t10-,13-,15-,17-,22+,27-/m0/s1 CH$LINK: CAS 23214-92-8 CH$LINK: INCHIKEY AOJJSUZBOXZQNB-TZSSRYMLSA-N +CH$LINK: ChemOnt CHEMONTID:0002106; Organic compounds; Phenylpropanoids and polyketides; Anthracyclines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094125.txt b/BAFG/MSBNK-BAFG-CSL2311094125.txt index 75ce41946cb..c43ac502a28 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094125.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094125.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](Cc3c2c(c4c(c3O)C(=O)c5ccc CH$IUPAC: InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3/t10-,13-,15-,17-,22+,27-/m0/s1 CH$LINK: CAS 23214-92-8 CH$LINK: INCHIKEY AOJJSUZBOXZQNB-TZSSRYMLSA-N +CH$LINK: ChemOnt CHEMONTID:0002106; Organic compounds; Phenylpropanoids and polyketides; Anthracyclines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094126.txt b/BAFG/MSBNK-BAFG-CSL2311094126.txt index a1ade410436..52560e48656 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094126.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094126.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](Cc3c2c(c4c(c3O)C(=O)c5ccc CH$IUPAC: InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3/t10-,13-,15-,17-,22+,27-/m0/s1 CH$LINK: CAS 23214-92-8 CH$LINK: INCHIKEY AOJJSUZBOXZQNB-TZSSRYMLSA-N +CH$LINK: ChemOnt CHEMONTID:0002106; Organic compounds; Phenylpropanoids and polyketides; Anthracyclines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094127.txt b/BAFG/MSBNK-BAFG-CSL2311094127.txt index 3ea10a2f192..a9ca161878b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094127.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094127.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](Cc3c2c(c4c(c3O)C(=O)c5ccc CH$IUPAC: InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3/t10-,13-,15-,17-,22+,27-/m0/s1 CH$LINK: CAS 23214-92-8 CH$LINK: INCHIKEY AOJJSUZBOXZQNB-TZSSRYMLSA-N +CH$LINK: ChemOnt CHEMONTID:0002106; Organic compounds; Phenylpropanoids and polyketides; Anthracyclines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094128.txt b/BAFG/MSBNK-BAFG-CSL2311094128.txt index 2925bfe40a6..a318c8e6ada 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094128.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094128.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](Cc3c2c(c4c(c3O)C(=O)c5ccc CH$IUPAC: InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3/t10-,13-,15-,17-,22+,27-/m0/s1 CH$LINK: CAS 23214-92-8 CH$LINK: INCHIKEY AOJJSUZBOXZQNB-TZSSRYMLSA-N +CH$LINK: ChemOnt CHEMONTID:0002106; Organic compounds; Phenylpropanoids and polyketides; Anthracyclines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094129.txt b/BAFG/MSBNK-BAFG-CSL2311094129.txt index 3472e9915c1..c3687f75e2f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094129.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094129.txt @@ -15,6 +15,7 @@ CH$SMILES: NC1=NC(=O)N(C=C1)[C@@H]2CS[C@H](CO)O2 CH$IUPAC: InChI=1S/C8H11N3O3S/c9-5-1-2-11(8(13)10-5)6-4-15-7(3-12)14-6/h1-2,6-7,12H,3-4H2,(H2,9,10,13)/t6-,7+/m0/s1 CH$LINK: CAS 134678-17-4 CH$LINK: INCHIKEY JTEGQNOMFQHVDC-NKWVEPMBSA-N +CH$LINK: ChemOnt CHEMONTID:0003746; Organic compounds; Nucleosides, nucleotides, and analogues; Nucleoside and nucleotide analogues; 3'-thia pyrimidine nucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109413.txt b/BAFG/MSBNK-BAFG-CSL231109413.txt index 2676a5ee798..1510c3b5994 100644 --- a/BAFG/MSBNK-BAFG-CSL231109413.txt +++ b/BAFG/MSBNK-BAFG-CSL231109413.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCCCCCC[N+](C)(C)C CH$IUPAC: InChI=1S/C21H46N/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(2,3)4/h5-21H2,1-4H3/q+1 CH$LINK: CAS 15461-40-2 CH$LINK: INCHIKEY PDSVZUAJOIQXRK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094130.txt b/BAFG/MSBNK-BAFG-CSL2311094130.txt index f409e9b334b..a375f8f5c11 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094130.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094130.txt @@ -15,6 +15,7 @@ CH$SMILES: NC1=NC(=O)N(C=C1)[C@@H]2CS[C@H](CO)O2 CH$IUPAC: InChI=1S/C8H11N3O3S/c9-5-1-2-11(8(13)10-5)6-4-15-7(3-12)14-6/h1-2,6-7,12H,3-4H2,(H2,9,10,13)/t6-,7+/m0/s1 CH$LINK: CAS 134678-17-4 CH$LINK: INCHIKEY JTEGQNOMFQHVDC-NKWVEPMBSA-N +CH$LINK: ChemOnt CHEMONTID:0003746; Organic compounds; Nucleosides, nucleotides, and analogues; Nucleoside and nucleotide analogues; 3'-thia pyrimidine nucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094131.txt b/BAFG/MSBNK-BAFG-CSL2311094131.txt index 38ce73573e1..5f2f1c79d68 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094131.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094131.txt @@ -15,6 +15,7 @@ CH$SMILES: NC1=NC(=O)N(C=C1)[C@@H]2CS[C@H](CO)O2 CH$IUPAC: InChI=1S/C8H11N3O3S/c9-5-1-2-11(8(13)10-5)6-4-15-7(3-12)14-6/h1-2,6-7,12H,3-4H2,(H2,9,10,13)/t6-,7+/m0/s1 CH$LINK: CAS 134678-17-4 CH$LINK: INCHIKEY JTEGQNOMFQHVDC-NKWVEPMBSA-N +CH$LINK: ChemOnt CHEMONTID:0003746; Organic compounds; Nucleosides, nucleotides, and analogues; Nucleoside and nucleotide analogues; 3'-thia pyrimidine nucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094132.txt b/BAFG/MSBNK-BAFG-CSL2311094132.txt index cfe9b7d9f3c..7dca82fb300 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094132.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094132.txt @@ -15,6 +15,7 @@ CH$SMILES: NC1=NC(=O)N(C=C1)[C@@H]2CS[C@H](CO)O2 CH$IUPAC: InChI=1S/C8H11N3O3S/c9-5-1-2-11(8(13)10-5)6-4-15-7(3-12)14-6/h1-2,6-7,12H,3-4H2,(H2,9,10,13)/t6-,7+/m0/s1 CH$LINK: CAS 134678-17-4 CH$LINK: INCHIKEY JTEGQNOMFQHVDC-NKWVEPMBSA-N +CH$LINK: ChemOnt CHEMONTID:0003746; Organic compounds; Nucleosides, nucleotides, and analogues; Nucleoside and nucleotide analogues; 3'-thia pyrimidine nucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094133.txt b/BAFG/MSBNK-BAFG-CSL2311094133.txt index c1b0dcb8ccf..b0a8bf93c1f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094133.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094133.txt @@ -15,6 +15,7 @@ CH$SMILES: NC1=NC(=O)N(C=C1)[C@@H]2CS[C@H](CO)O2 CH$IUPAC: InChI=1S/C8H11N3O3S/c9-5-1-2-11(8(13)10-5)6-4-15-7(3-12)14-6/h1-2,6-7,12H,3-4H2,(H2,9,10,13)/t6-,7+/m0/s1 CH$LINK: CAS 134678-17-4 CH$LINK: INCHIKEY JTEGQNOMFQHVDC-NKWVEPMBSA-N +CH$LINK: ChemOnt CHEMONTID:0003746; Organic compounds; Nucleosides, nucleotides, and analogues; Nucleoside and nucleotide analogues; 3'-thia pyrimidine nucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094134.txt b/BAFG/MSBNK-BAFG-CSL2311094134.txt index c1cdd4e257a..6c0e2cae1ef 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094134.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094134.txt @@ -15,6 +15,7 @@ CH$SMILES: NC1=NC(=O)N(C=C1)[C@@H]2CS[C@H](CO)O2 CH$IUPAC: InChI=1S/C8H11N3O3S/c9-5-1-2-11(8(13)10-5)6-4-15-7(3-12)14-6/h1-2,6-7,12H,3-4H2,(H2,9,10,13)/t6-,7+/m0/s1 CH$LINK: CAS 134678-17-4 CH$LINK: INCHIKEY JTEGQNOMFQHVDC-NKWVEPMBSA-N +CH$LINK: ChemOnt CHEMONTID:0003746; Organic compounds; Nucleosides, nucleotides, and analogues; Nucleoside and nucleotide analogues; 3'-thia pyrimidine nucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094135.txt b/BAFG/MSBNK-BAFG-CSL2311094135.txt index 770946cb18b..f1f9aed19d8 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094135.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094135.txt @@ -15,6 +15,7 @@ CH$SMILES: NC1=NC(=O)N(C=C1)[C@@H]2CS[C@H](CO)O2 CH$IUPAC: InChI=1S/C8H11N3O3S/c9-5-1-2-11(8(13)10-5)6-4-15-7(3-12)14-6/h1-2,6-7,12H,3-4H2,(H2,9,10,13)/t6-,7+/m0/s1 CH$LINK: CAS 134678-17-4 CH$LINK: INCHIKEY JTEGQNOMFQHVDC-NKWVEPMBSA-N +CH$LINK: ChemOnt CHEMONTID:0003746; Organic compounds; Nucleosides, nucleotides, and analogues; Nucleoside and nucleotide analogues; 3'-thia pyrimidine nucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094136.txt b/BAFG/MSBNK-BAFG-CSL2311094136.txt index 4b1b2c9ab32..ff1484d98e1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094136.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094136.txt @@ -15,6 +15,7 @@ CH$SMILES: NC1=NC(=O)N(C=C1)[C@@H]2CS[C@H](CO)O2 CH$IUPAC: InChI=1S/C8H11N3O3S/c9-5-1-2-11(8(13)10-5)6-4-15-7(3-12)14-6/h1-2,6-7,12H,3-4H2,(H2,9,10,13)/t6-,7+/m0/s1 CH$LINK: CAS 134678-17-4 CH$LINK: INCHIKEY JTEGQNOMFQHVDC-NKWVEPMBSA-N +CH$LINK: ChemOnt CHEMONTID:0003746; Organic compounds; Nucleosides, nucleotides, and analogues; Nucleoside and nucleotide analogues; 3'-thia pyrimidine nucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094137.txt b/BAFG/MSBNK-BAFG-CSL2311094137.txt index d0b20d5b885..ccc08931dce 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094137.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094137.txt @@ -15,6 +15,7 @@ CH$SMILES: NC1=NC(=O)N(C=C1)[C@@H]2CS[C@H](CO)O2 CH$IUPAC: InChI=1S/C8H11N3O3S/c9-5-1-2-11(8(13)10-5)6-4-15-7(3-12)14-6/h1-2,6-7,12H,3-4H2,(H2,9,10,13)/t6-,7+/m0/s1 CH$LINK: CAS 134678-17-4 CH$LINK: INCHIKEY JTEGQNOMFQHVDC-NKWVEPMBSA-N +CH$LINK: ChemOnt CHEMONTID:0003746; Organic compounds; Nucleosides, nucleotides, and analogues; Nucleoside and nucleotide analogues; 3'-thia pyrimidine nucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094138.txt b/BAFG/MSBNK-BAFG-CSL2311094138.txt index 20e97b2cbe7..fa8f48ec65e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094138.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094138.txt @@ -15,6 +15,7 @@ CH$SMILES: NC1=NC(=O)N(C=C1)[C@@H]2CS[C@H](CO)O2 CH$IUPAC: InChI=1S/C8H11N3O3S/c9-5-1-2-11(8(13)10-5)6-4-15-7(3-12)14-6/h1-2,6-7,12H,3-4H2,(H2,9,10,13)/t6-,7+/m0/s1 CH$LINK: CAS 134678-17-4 CH$LINK: INCHIKEY JTEGQNOMFQHVDC-NKWVEPMBSA-N +CH$LINK: ChemOnt CHEMONTID:0003746; Organic compounds; Nucleosides, nucleotides, and analogues; Nucleoside and nucleotide analogues; 3'-thia pyrimidine nucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094139.txt b/BAFG/MSBNK-BAFG-CSL2311094139.txt index 377e662b688..9e2209cbd91 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094139.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094139.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(c(O)c1O)C(=O)c2ccccc2 CH$IUPAC: InChI=1S/C13H10O4/c14-10-7-6-9(12(16)13(10)17)11(15)8-4-2-1-3-5-8/h1-7,14,16-17H CH$LINK: CAS 1143-72-2 CH$LINK: INCHIKEY HTQNYBBTZSBWKL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109414.txt b/BAFG/MSBNK-BAFG-CSL231109414.txt index dc0dfb4c8eb..443bb90d4d5 100644 --- a/BAFG/MSBNK-BAFG-CSL231109414.txt +++ b/BAFG/MSBNK-BAFG-CSL231109414.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCCCCCC[N+](C)(C)C CH$IUPAC: InChI=1S/C21H46N/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(2,3)4/h5-21H2,1-4H3/q+1 CH$LINK: CAS 15461-40-2 CH$LINK: INCHIKEY PDSVZUAJOIQXRK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094140.txt b/BAFG/MSBNK-BAFG-CSL2311094140.txt index 1ee4a8ecde1..2e42b58c3d0 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094140.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094140.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(c(O)c1O)C(=O)c2ccccc2 CH$IUPAC: InChI=1S/C13H10O4/c14-10-7-6-9(12(16)13(10)17)11(15)8-4-2-1-3-5-8/h1-7,14,16-17H CH$LINK: CAS 1143-72-2 CH$LINK: INCHIKEY HTQNYBBTZSBWKL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094141.txt b/BAFG/MSBNK-BAFG-CSL2311094141.txt index 1f2bb1c4368..f8fdd838a30 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094141.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094141.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(c(O)c1O)C(=O)c2ccccc2 CH$IUPAC: InChI=1S/C13H10O4/c14-10-7-6-9(12(16)13(10)17)11(15)8-4-2-1-3-5-8/h1-7,14,16-17H CH$LINK: CAS 1143-72-2 CH$LINK: INCHIKEY HTQNYBBTZSBWKL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094142.txt b/BAFG/MSBNK-BAFG-CSL2311094142.txt index 3f0533898e9..ef40fdbffd7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094142.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094142.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(c(O)c1O)C(=O)c2ccccc2 CH$IUPAC: InChI=1S/C13H10O4/c14-10-7-6-9(12(16)13(10)17)11(15)8-4-2-1-3-5-8/h1-7,14,16-17H CH$LINK: CAS 1143-72-2 CH$LINK: INCHIKEY HTQNYBBTZSBWKL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094143.txt b/BAFG/MSBNK-BAFG-CSL2311094143.txt index f0207820fb4..66ea3891feb 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094143.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094143.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(c(O)c1O)C(=O)c2ccccc2 CH$IUPAC: InChI=1S/C13H10O4/c14-10-7-6-9(12(16)13(10)17)11(15)8-4-2-1-3-5-8/h1-7,14,16-17H CH$LINK: CAS 1143-72-2 CH$LINK: INCHIKEY HTQNYBBTZSBWKL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094144.txt b/BAFG/MSBNK-BAFG-CSL2311094144.txt index 26952df80a9..68386921a34 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094144.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094144.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(c(O)c1O)C(=O)c2ccccc2 CH$IUPAC: InChI=1S/C13H10O4/c14-10-7-6-9(12(16)13(10)17)11(15)8-4-2-1-3-5-8/h1-7,14,16-17H CH$LINK: CAS 1143-72-2 CH$LINK: INCHIKEY HTQNYBBTZSBWKL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094145.txt b/BAFG/MSBNK-BAFG-CSL2311094145.txt index 3254634c515..2b22104d4fb 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094145.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094145.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(c(O)c1O)C(=O)c2ccccc2 CH$IUPAC: InChI=1S/C13H10O4/c14-10-7-6-9(12(16)13(10)17)11(15)8-4-2-1-3-5-8/h1-7,14,16-17H CH$LINK: CAS 1143-72-2 CH$LINK: INCHIKEY HTQNYBBTZSBWKL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094146.txt b/BAFG/MSBNK-BAFG-CSL2311094146.txt index 22792dbb017..866fb96990e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094146.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094146.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(c(O)c1O)C(=O)c2ccccc2 CH$IUPAC: InChI=1S/C13H10O4/c14-10-7-6-9(12(16)13(10)17)11(15)8-4-2-1-3-5-8/h1-7,14,16-17H CH$LINK: CAS 1143-72-2 CH$LINK: INCHIKEY HTQNYBBTZSBWKL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094147.txt b/BAFG/MSBNK-BAFG-CSL2311094147.txt index 17551e2dfe9..37f1cedfa3a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094147.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094147.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(c(O)c1O)C(=O)c2ccccc2 CH$IUPAC: InChI=1S/C13H10O4/c14-10-7-6-9(12(16)13(10)17)11(15)8-4-2-1-3-5-8/h1-7,14,16-17H CH$LINK: CAS 1143-72-2 CH$LINK: INCHIKEY HTQNYBBTZSBWKL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094148.txt b/BAFG/MSBNK-BAFG-CSL2311094148.txt index 2ff5b3d6e7b..1b532ae27d1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094148.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094148.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(c(O)c1O)C(=O)c2ccccc2 CH$IUPAC: InChI=1S/C13H10O4/c14-10-7-6-9(12(16)13(10)17)11(15)8-4-2-1-3-5-8/h1-7,14,16-17H CH$LINK: CAS 1143-72-2 CH$LINK: INCHIKEY HTQNYBBTZSBWKL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094149.txt b/BAFG/MSBNK-BAFG-CSL2311094149.txt index aec84648129..d8167cbd80f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094149.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094149.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(c(O)c1O)C(=O)c2ccccc2 CH$IUPAC: InChI=1S/C13H10O4/c14-10-7-6-9(12(16)13(10)17)11(15)8-4-2-1-3-5-8/h1-7,14,16-17H CH$LINK: CAS 1143-72-2 CH$LINK: INCHIKEY HTQNYBBTZSBWKL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109415.txt b/BAFG/MSBNK-BAFG-CSL231109415.txt index 9f899d4680f..b5fcacefe35 100644 --- a/BAFG/MSBNK-BAFG-CSL231109415.txt +++ b/BAFG/MSBNK-BAFG-CSL231109415.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCCCCCC[N+](C)(C)C CH$IUPAC: InChI=1S/C21H46N/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(2,3)4/h5-21H2,1-4H3/q+1 CH$LINK: CAS 15461-40-2 CH$LINK: INCHIKEY PDSVZUAJOIQXRK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094150.txt b/BAFG/MSBNK-BAFG-CSL2311094150.txt index a8b4703ca3b..76a27137b61 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094150.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094150.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(c(O)c1O)C(=O)c2ccccc2 CH$IUPAC: InChI=1S/C13H10O4/c14-10-7-6-9(12(16)13(10)17)11(15)8-4-2-1-3-5-8/h1-7,14,16-17H CH$LINK: CAS 1143-72-2 CH$LINK: INCHIKEY HTQNYBBTZSBWKL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094151.txt b/BAFG/MSBNK-BAFG-CSL2311094151.txt index 8c8d59601ca..3d80e48aad2 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094151.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094151.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(c(O)c1O)C(=O)c2ccccc2 CH$IUPAC: InChI=1S/C13H10O4/c14-10-7-6-9(12(16)13(10)17)11(15)8-4-2-1-3-5-8/h1-7,14,16-17H CH$LINK: CAS 1143-72-2 CH$LINK: INCHIKEY HTQNYBBTZSBWKL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094152.txt b/BAFG/MSBNK-BAFG-CSL2311094152.txt index 767f37c9a83..0b4ad986a9c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094152.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094152.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNc1nc(NC(C)C)nc(SC)n1 CH$IUPAC: InChI=1S/C9H17N5S/c1-5-10-7-12-8(11-6(2)3)14-9(13-7)15-4/h6H,5H2,1-4H3,(H2,10,11,12,13,14) CH$LINK: CAS 834-12-8 CH$LINK: INCHIKEY RQVYBGPQFYCBGX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004105; Organic compounds; Organoheterocyclic compounds; Triazines; 1,3,5-triazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094153.txt b/BAFG/MSBNK-BAFG-CSL2311094153.txt index 1b0681253e9..1221e60909b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094153.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094153.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNc1nc(NC(C)C)nc(SC)n1 CH$IUPAC: InChI=1S/C9H17N5S/c1-5-10-7-12-8(11-6(2)3)14-9(13-7)15-4/h6H,5H2,1-4H3,(H2,10,11,12,13,14) CH$LINK: CAS 834-12-8 CH$LINK: INCHIKEY RQVYBGPQFYCBGX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004105; Organic compounds; Organoheterocyclic compounds; Triazines; 1,3,5-triazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094154.txt b/BAFG/MSBNK-BAFG-CSL2311094154.txt index 88b5ed08b57..1ea6704f261 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094154.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094154.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNc1nc(NC(C)C)nc(SC)n1 CH$IUPAC: InChI=1S/C9H17N5S/c1-5-10-7-12-8(11-6(2)3)14-9(13-7)15-4/h6H,5H2,1-4H3,(H2,10,11,12,13,14) CH$LINK: CAS 834-12-8 CH$LINK: INCHIKEY RQVYBGPQFYCBGX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004105; Organic compounds; Organoheterocyclic compounds; Triazines; 1,3,5-triazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094155.txt b/BAFG/MSBNK-BAFG-CSL2311094155.txt index f4e6cad7abe..db6362589be 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094155.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094155.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNc1nc(NC(C)C)nc(SC)n1 CH$IUPAC: InChI=1S/C9H17N5S/c1-5-10-7-12-8(11-6(2)3)14-9(13-7)15-4/h6H,5H2,1-4H3,(H2,10,11,12,13,14) CH$LINK: CAS 834-12-8 CH$LINK: INCHIKEY RQVYBGPQFYCBGX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004105; Organic compounds; Organoheterocyclic compounds; Triazines; 1,3,5-triazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094156.txt b/BAFG/MSBNK-BAFG-CSL2311094156.txt index 13abf7d98c7..d2900ac975c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094156.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094156.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNc1nc(NC(C)C)nc(SC)n1 CH$IUPAC: InChI=1S/C9H17N5S/c1-5-10-7-12-8(11-6(2)3)14-9(13-7)15-4/h6H,5H2,1-4H3,(H2,10,11,12,13,14) CH$LINK: CAS 834-12-8 CH$LINK: INCHIKEY RQVYBGPQFYCBGX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004105; Organic compounds; Organoheterocyclic compounds; Triazines; 1,3,5-triazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094157.txt b/BAFG/MSBNK-BAFG-CSL2311094157.txt index 8004cebea95..6557fe73235 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094157.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094157.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNc1nc(NC(C)C)nc(SC)n1 CH$IUPAC: InChI=1S/C9H17N5S/c1-5-10-7-12-8(11-6(2)3)14-9(13-7)15-4/h6H,5H2,1-4H3,(H2,10,11,12,13,14) CH$LINK: CAS 834-12-8 CH$LINK: INCHIKEY RQVYBGPQFYCBGX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004105; Organic compounds; Organoheterocyclic compounds; Triazines; 1,3,5-triazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094158.txt b/BAFG/MSBNK-BAFG-CSL2311094158.txt index d14a9ce398a..84dc0ec8e76 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094158.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094158.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNc1nc(NC(C)C)nc(SC)n1 CH$IUPAC: InChI=1S/C9H17N5S/c1-5-10-7-12-8(11-6(2)3)14-9(13-7)15-4/h6H,5H2,1-4H3,(H2,10,11,12,13,14) CH$LINK: CAS 834-12-8 CH$LINK: INCHIKEY RQVYBGPQFYCBGX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004105; Organic compounds; Organoheterocyclic compounds; Triazines; 1,3,5-triazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094159.txt b/BAFG/MSBNK-BAFG-CSL2311094159.txt index 82bf37d0334..937f0df7036 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094159.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094159.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNc1nc(NC(C)C)nc(SC)n1 CH$IUPAC: InChI=1S/C9H17N5S/c1-5-10-7-12-8(11-6(2)3)14-9(13-7)15-4/h6H,5H2,1-4H3,(H2,10,11,12,13,14) CH$LINK: CAS 834-12-8 CH$LINK: INCHIKEY RQVYBGPQFYCBGX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004105; Organic compounds; Organoheterocyclic compounds; Triazines; 1,3,5-triazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109416.txt b/BAFG/MSBNK-BAFG-CSL231109416.txt index 1cfddbd9b77..3481b35e147 100644 --- a/BAFG/MSBNK-BAFG-CSL231109416.txt +++ b/BAFG/MSBNK-BAFG-CSL231109416.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCCCCCC[N+](C)(C)C CH$IUPAC: InChI=1S/C21H46N/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(2,3)4/h5-21H2,1-4H3/q+1 CH$LINK: CAS 15461-40-2 CH$LINK: INCHIKEY PDSVZUAJOIQXRK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094160.txt b/BAFG/MSBNK-BAFG-CSL2311094160.txt index 3186d05a283..c370a1bde9f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094160.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094160.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNc1nc(NC(C)C)nc(SC)n1 CH$IUPAC: InChI=1S/C9H17N5S/c1-5-10-7-12-8(11-6(2)3)14-9(13-7)15-4/h6H,5H2,1-4H3,(H2,10,11,12,13,14) CH$LINK: CAS 834-12-8 CH$LINK: INCHIKEY RQVYBGPQFYCBGX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004105; Organic compounds; Organoheterocyclic compounds; Triazines; 1,3,5-triazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094161.txt b/BAFG/MSBNK-BAFG-CSL2311094161.txt index dddeed12198..21344015a9a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094161.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094161.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNc1nc(NC(C)C)nc(SC)n1 CH$IUPAC: InChI=1S/C9H17N5S/c1-5-10-7-12-8(11-6(2)3)14-9(13-7)15-4/h6H,5H2,1-4H3,(H2,10,11,12,13,14) CH$LINK: CAS 834-12-8 CH$LINK: INCHIKEY RQVYBGPQFYCBGX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004105; Organic compounds; Organoheterocyclic compounds; Triazines; 1,3,5-triazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094162.txt b/BAFG/MSBNK-BAFG-CSL2311094162.txt index 1e120bcbad2..28bd146e31c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094162.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094162.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNc1nc(NC(C)C)nc(SC)n1 CH$IUPAC: InChI=1S/C9H17N5S/c1-5-10-7-12-8(11-6(2)3)14-9(13-7)15-4/h6H,5H2,1-4H3,(H2,10,11,12,13,14) CH$LINK: CAS 834-12-8 CH$LINK: INCHIKEY RQVYBGPQFYCBGX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004105; Organic compounds; Organoheterocyclic compounds; Triazines; 1,3,5-triazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094163.txt b/BAFG/MSBNK-BAFG-CSL2311094163.txt index b0d05335a6f..c1fe073c230 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094163.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094163.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNc1nc(NC(C)C)nc(SC)n1 CH$IUPAC: InChI=1S/C9H17N5S/c1-5-10-7-12-8(11-6(2)3)14-9(13-7)15-4/h6H,5H2,1-4H3,(H2,10,11,12,13,14) CH$LINK: CAS 834-12-8 CH$LINK: INCHIKEY RQVYBGPQFYCBGX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004105; Organic compounds; Organoheterocyclic compounds; Triazines; 1,3,5-triazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094164.txt b/BAFG/MSBNK-BAFG-CSL2311094164.txt index 6f8b4e58ae3..ade7d971753 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094164.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094164.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNc1nc(NC(C)C)nc(SC)n1 CH$IUPAC: InChI=1S/C9H17N5S/c1-5-10-7-12-8(11-6(2)3)14-9(13-7)15-4/h6H,5H2,1-4H3,(H2,10,11,12,13,14) CH$LINK: CAS 834-12-8 CH$LINK: INCHIKEY RQVYBGPQFYCBGX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004105; Organic compounds; Organoheterocyclic compounds; Triazines; 1,3,5-triazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094165.txt b/BAFG/MSBNK-BAFG-CSL2311094165.txt index d5518cc98ee..4720d5c153f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094165.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094165.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNc1nc(NC(C)C)nc(SC)n1 CH$IUPAC: InChI=1S/C9H17N5S/c1-5-10-7-12-8(11-6(2)3)14-9(13-7)15-4/h6H,5H2,1-4H3,(H2,10,11,12,13,14) CH$LINK: CAS 834-12-8 CH$LINK: INCHIKEY RQVYBGPQFYCBGX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004105; Organic compounds; Organoheterocyclic compounds; Triazines; 1,3,5-triazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094166.txt b/BAFG/MSBNK-BAFG-CSL2311094166.txt index 100d6ac18a0..42deec24f5e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094166.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094166.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNc1nc(NC(C)C)nc(SC)n1 CH$IUPAC: InChI=1S/C9H17N5S/c1-5-10-7-12-8(11-6(2)3)14-9(13-7)15-4/h6H,5H2,1-4H3,(H2,10,11,12,13,14) CH$LINK: CAS 834-12-8 CH$LINK: INCHIKEY RQVYBGPQFYCBGX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004105; Organic compounds; Organoheterocyclic compounds; Triazines; 1,3,5-triazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094167.txt b/BAFG/MSBNK-BAFG-CSL2311094167.txt index 6ccb6c491a3..8bbf5d83121 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094167.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094167.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNc1nc(NC(C)C)nc(SC)n1 CH$IUPAC: InChI=1S/C9H17N5S/c1-5-10-7-12-8(11-6(2)3)14-9(13-7)15-4/h6H,5H2,1-4H3,(H2,10,11,12,13,14) CH$LINK: CAS 834-12-8 CH$LINK: INCHIKEY RQVYBGPQFYCBGX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004105; Organic compounds; Organoheterocyclic compounds; Triazines; 1,3,5-triazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094168.txt b/BAFG/MSBNK-BAFG-CSL2311094168.txt index 2ecbe5c7d8c..38856633098 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094168.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094168.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=NN=C(c2ccccc2)C(=O)N1N CH$IUPAC: InChI=1S/C10H10N4O/c1-7-12-13-9(10(15)14(7)11)8-5-3-2-4-6-8/h2-6H,11H2,1H3 CH$LINK: CAS 41394-05-2 CH$LINK: INCHIKEY VHCNQEUWZYOAEV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004107; Organic compounds; Organoheterocyclic compounds; Triazines; 1,2,4-triazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094169.txt b/BAFG/MSBNK-BAFG-CSL2311094169.txt index befeabad71d..d6ac05097c7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094169.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094169.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=NN=C(c2ccccc2)C(=O)N1N CH$IUPAC: InChI=1S/C10H10N4O/c1-7-12-13-9(10(15)14(7)11)8-5-3-2-4-6-8/h2-6H,11H2,1H3 CH$LINK: CAS 41394-05-2 CH$LINK: INCHIKEY VHCNQEUWZYOAEV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004107; Organic compounds; Organoheterocyclic compounds; Triazines; 1,2,4-triazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109417.txt b/BAFG/MSBNK-BAFG-CSL231109417.txt index bbc5a6e2027..6260321e87e 100644 --- a/BAFG/MSBNK-BAFG-CSL231109417.txt +++ b/BAFG/MSBNK-BAFG-CSL231109417.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCCCCCC[N+](C)(C)C CH$IUPAC: InChI=1S/C21H46N/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(2,3)4/h5-21H2,1-4H3/q+1 CH$LINK: CAS 15461-40-2 CH$LINK: INCHIKEY PDSVZUAJOIQXRK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094170.txt b/BAFG/MSBNK-BAFG-CSL2311094170.txt index 3ceef19213f..b854a640c5b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094170.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094170.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=NN=C(c2ccccc2)C(=O)N1N CH$IUPAC: InChI=1S/C10H10N4O/c1-7-12-13-9(10(15)14(7)11)8-5-3-2-4-6-8/h2-6H,11H2,1H3 CH$LINK: CAS 41394-05-2 CH$LINK: INCHIKEY VHCNQEUWZYOAEV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004107; Organic compounds; Organoheterocyclic compounds; Triazines; 1,2,4-triazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094171.txt b/BAFG/MSBNK-BAFG-CSL2311094171.txt index d4828c70059..4f74407d7ec 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094171.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094171.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=NN=C(c2ccccc2)C(=O)N1N CH$IUPAC: InChI=1S/C10H10N4O/c1-7-12-13-9(10(15)14(7)11)8-5-3-2-4-6-8/h2-6H,11H2,1H3 CH$LINK: CAS 41394-05-2 CH$LINK: INCHIKEY VHCNQEUWZYOAEV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004107; Organic compounds; Organoheterocyclic compounds; Triazines; 1,2,4-triazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094172.txt b/BAFG/MSBNK-BAFG-CSL2311094172.txt index fb497e33f82..78cd460b7b1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094172.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094172.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=NN=C(c2ccccc2)C(=O)N1N CH$IUPAC: InChI=1S/C10H10N4O/c1-7-12-13-9(10(15)14(7)11)8-5-3-2-4-6-8/h2-6H,11H2,1H3 CH$LINK: CAS 41394-05-2 CH$LINK: INCHIKEY VHCNQEUWZYOAEV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004107; Organic compounds; Organoheterocyclic compounds; Triazines; 1,2,4-triazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094173.txt b/BAFG/MSBNK-BAFG-CSL2311094173.txt index 58e488aff71..2063e9e8446 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094173.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094173.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=NN=C(c2ccccc2)C(=O)N1N CH$IUPAC: InChI=1S/C10H10N4O/c1-7-12-13-9(10(15)14(7)11)8-5-3-2-4-6-8/h2-6H,11H2,1H3 CH$LINK: CAS 41394-05-2 CH$LINK: INCHIKEY VHCNQEUWZYOAEV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004107; Organic compounds; Organoheterocyclic compounds; Triazines; 1,2,4-triazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094174.txt b/BAFG/MSBNK-BAFG-CSL2311094174.txt index af0dcd6d5bd..b308af997b5 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094174.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094174.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=NN=C(c2ccccc2)C(=O)N1N CH$IUPAC: InChI=1S/C10H10N4O/c1-7-12-13-9(10(15)14(7)11)8-5-3-2-4-6-8/h2-6H,11H2,1H3 CH$LINK: CAS 41394-05-2 CH$LINK: INCHIKEY VHCNQEUWZYOAEV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004107; Organic compounds; Organoheterocyclic compounds; Triazines; 1,2,4-triazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094175.txt b/BAFG/MSBNK-BAFG-CSL2311094175.txt index 305f63ca0cf..b1d52b16668 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094175.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094175.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=NN=C(c2ccccc2)C(=O)N1N CH$IUPAC: InChI=1S/C10H10N4O/c1-7-12-13-9(10(15)14(7)11)8-5-3-2-4-6-8/h2-6H,11H2,1H3 CH$LINK: CAS 41394-05-2 CH$LINK: INCHIKEY VHCNQEUWZYOAEV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004107; Organic compounds; Organoheterocyclic compounds; Triazines; 1,2,4-triazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094176.txt b/BAFG/MSBNK-BAFG-CSL2311094176.txt index 57af5b4d473..98ea3588d02 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094176.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094176.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=NN=C(c2ccccc2)C(=O)N1N CH$IUPAC: InChI=1S/C10H10N4O/c1-7-12-13-9(10(15)14(7)11)8-5-3-2-4-6-8/h2-6H,11H2,1H3 CH$LINK: CAS 41394-05-2 CH$LINK: INCHIKEY VHCNQEUWZYOAEV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004107; Organic compounds; Organoheterocyclic compounds; Triazines; 1,2,4-triazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094177.txt b/BAFG/MSBNK-BAFG-CSL2311094177.txt index 0f8f98c81ff..cc85918419e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094177.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094177.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=NN=C(c2ccccc2)C(=O)N1N CH$IUPAC: InChI=1S/C10H10N4O/c1-7-12-13-9(10(15)14(7)11)8-5-3-2-4-6-8/h2-6H,11H2,1H3 CH$LINK: CAS 41394-05-2 CH$LINK: INCHIKEY VHCNQEUWZYOAEV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004107; Organic compounds; Organoheterocyclic compounds; Triazines; 1,2,4-triazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094178.txt b/BAFG/MSBNK-BAFG-CSL2311094178.txt index 27d50d3e0f0..8b9a2bc1700 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094178.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094178.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=NN=C(c2ccccc2)C(=O)N1N CH$IUPAC: InChI=1S/C10H10N4O/c1-7-12-13-9(10(15)14(7)11)8-5-3-2-4-6-8/h2-6H,11H2,1H3 CH$LINK: CAS 41394-05-2 CH$LINK: INCHIKEY VHCNQEUWZYOAEV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004107; Organic compounds; Organoheterocyclic compounds; Triazines; 1,2,4-triazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094179.txt b/BAFG/MSBNK-BAFG-CSL2311094179.txt index 196e6f76aa4..7594b314d92 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094179.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094179.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=NN=C(c2ccccc2)C(=O)N1N CH$IUPAC: InChI=1S/C10H10N4O/c1-7-12-13-9(10(15)14(7)11)8-5-3-2-4-6-8/h2-6H,11H2,1H3 CH$LINK: CAS 41394-05-2 CH$LINK: INCHIKEY VHCNQEUWZYOAEV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004107; Organic compounds; Organoheterocyclic compounds; Triazines; 1,2,4-triazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109418.txt b/BAFG/MSBNK-BAFG-CSL231109418.txt index bb4f7c703d8..80295e3cce9 100644 --- a/BAFG/MSBNK-BAFG-CSL231109418.txt +++ b/BAFG/MSBNK-BAFG-CSL231109418.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCCCCCC[N+](C)(C)C CH$IUPAC: InChI=1S/C21H46N/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(2,3)4/h5-21H2,1-4H3/q+1 CH$LINK: CAS 15461-40-2 CH$LINK: INCHIKEY PDSVZUAJOIQXRK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094180.txt b/BAFG/MSBNK-BAFG-CSL2311094180.txt index e9a1ae667ca..24992b3b975 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094180.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094180.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=NN=C(c2ccccc2)C(=O)N1N CH$IUPAC: InChI=1S/C10H10N4O/c1-7-12-13-9(10(15)14(7)11)8-5-3-2-4-6-8/h2-6H,11H2,1H3 CH$LINK: CAS 41394-05-2 CH$LINK: INCHIKEY VHCNQEUWZYOAEV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004107; Organic compounds; Organoheterocyclic compounds; Triazines; 1,2,4-triazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094181.txt b/BAFG/MSBNK-BAFG-CSL2311094181.txt index dc329838b7b..934a7de1995 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094181.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094181.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=NN=C(c2ccccc2)C(=O)N1N CH$IUPAC: InChI=1S/C10H10N4O/c1-7-12-13-9(10(15)14(7)11)8-5-3-2-4-6-8/h2-6H,11H2,1H3 CH$LINK: CAS 41394-05-2 CH$LINK: INCHIKEY VHCNQEUWZYOAEV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004107; Organic compounds; Organoheterocyclic compounds; Triazines; 1,2,4-triazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094182.txt b/BAFG/MSBNK-BAFG-CSL2311094182.txt index 67e77679496..06361137a62 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094182.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094182.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=NN=C(c2ccccc2)C(=O)N1N CH$IUPAC: InChI=1S/C10H10N4O/c1-7-12-13-9(10(15)14(7)11)8-5-3-2-4-6-8/h2-6H,11H2,1H3 CH$LINK: CAS 41394-05-2 CH$LINK: INCHIKEY VHCNQEUWZYOAEV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004107; Organic compounds; Organoheterocyclic compounds; Triazines; 1,2,4-triazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094183.txt b/BAFG/MSBNK-BAFG-CSL2311094183.txt index 62637779ea8..2d65ea2c5a3 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094183.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094183.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=NN=C(c2ccccc2)C(=O)N1N CH$IUPAC: InChI=1S/C10H10N4O/c1-7-12-13-9(10(15)14(7)11)8-5-3-2-4-6-8/h2-6H,11H2,1H3 CH$LINK: CAS 41394-05-2 CH$LINK: INCHIKEY VHCNQEUWZYOAEV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004107; Organic compounds; Organoheterocyclic compounds; Triazines; 1,2,4-triazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094184.txt b/BAFG/MSBNK-BAFG-CSL2311094184.txt index 218034967c3..cdbe2c2dae3 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094184.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094184.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1CCc2cc(F)cc3C(=O)C(=CN1c23)C(O)=O CH$IUPAC: InChI=1S/C14H12FNO3/c1-7-2-3-8-4-9(15)5-10-12(8)16(7)6-11(13(10)17)14(18)19/h4-7H,2-3H2,1H3,(H,18,19) CH$LINK: CAS 42835-25-6 CH$LINK: INCHIKEY DPSPPJIUMHPXMA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002552; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Quinoline carboxylic acids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094185.txt b/BAFG/MSBNK-BAFG-CSL2311094185.txt index 71a314ce20d..2d9c77b12d6 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094185.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094185.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1CCc2cc(F)cc3C(=O)C(=CN1c23)C(O)=O CH$IUPAC: InChI=1S/C14H12FNO3/c1-7-2-3-8-4-9(15)5-10-12(8)16(7)6-11(13(10)17)14(18)19/h4-7H,2-3H2,1H3,(H,18,19) CH$LINK: CAS 42835-25-6 CH$LINK: INCHIKEY DPSPPJIUMHPXMA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002552; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Quinoline carboxylic acids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094186.txt b/BAFG/MSBNK-BAFG-CSL2311094186.txt index 3953024ce12..25ecdcdb126 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094186.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094186.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1CCc2cc(F)cc3C(=O)C(=CN1c23)C(O)=O CH$IUPAC: InChI=1S/C14H12FNO3/c1-7-2-3-8-4-9(15)5-10-12(8)16(7)6-11(13(10)17)14(18)19/h4-7H,2-3H2,1H3,(H,18,19) CH$LINK: CAS 42835-25-6 CH$LINK: INCHIKEY DPSPPJIUMHPXMA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002552; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Quinoline carboxylic acids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094187.txt b/BAFG/MSBNK-BAFG-CSL2311094187.txt index 7f7bf1917d3..7bfe6f279ec 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094187.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094187.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1CCc2cc(F)cc3C(=O)C(=CN1c23)C(O)=O CH$IUPAC: InChI=1S/C14H12FNO3/c1-7-2-3-8-4-9(15)5-10-12(8)16(7)6-11(13(10)17)14(18)19/h4-7H,2-3H2,1H3,(H,18,19) CH$LINK: CAS 42835-25-6 CH$LINK: INCHIKEY DPSPPJIUMHPXMA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002552; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Quinoline carboxylic acids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094188.txt b/BAFG/MSBNK-BAFG-CSL2311094188.txt index 5c2b7179a53..35e9e0f23a1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094188.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094188.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1CCc2cc(F)cc3C(=O)C(=CN1c23)C(O)=O CH$IUPAC: InChI=1S/C14H12FNO3/c1-7-2-3-8-4-9(15)5-10-12(8)16(7)6-11(13(10)17)14(18)19/h4-7H,2-3H2,1H3,(H,18,19) CH$LINK: CAS 42835-25-6 CH$LINK: INCHIKEY DPSPPJIUMHPXMA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002552; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Quinoline carboxylic acids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094189.txt b/BAFG/MSBNK-BAFG-CSL2311094189.txt index 6f06c1a4841..b607da35e9c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094189.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094189.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1CCc2cc(F)cc3C(=O)C(=CN1c23)C(O)=O CH$IUPAC: InChI=1S/C14H12FNO3/c1-7-2-3-8-4-9(15)5-10-12(8)16(7)6-11(13(10)17)14(18)19/h4-7H,2-3H2,1H3,(H,18,19) CH$LINK: CAS 42835-25-6 CH$LINK: INCHIKEY DPSPPJIUMHPXMA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002552; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Quinoline carboxylic acids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109419.txt b/BAFG/MSBNK-BAFG-CSL231109419.txt index fd7faeb043b..8446a7de36e 100644 --- a/BAFG/MSBNK-BAFG-CSL231109419.txt +++ b/BAFG/MSBNK-BAFG-CSL231109419.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCCCCCC[N+](C)(C)C CH$IUPAC: InChI=1S/C21H46N/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(2,3)4/h5-21H2,1-4H3/q+1 CH$LINK: CAS 15461-40-2 CH$LINK: INCHIKEY PDSVZUAJOIQXRK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094190.txt b/BAFG/MSBNK-BAFG-CSL2311094190.txt index e249c54f6d0..202409a18c8 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094190.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094190.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1CCc2cc(F)cc3C(=O)C(=CN1c23)C(O)=O CH$IUPAC: InChI=1S/C14H12FNO3/c1-7-2-3-8-4-9(15)5-10-12(8)16(7)6-11(13(10)17)14(18)19/h4-7H,2-3H2,1H3,(H,18,19) CH$LINK: CAS 42835-25-6 CH$LINK: INCHIKEY DPSPPJIUMHPXMA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002552; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Quinoline carboxylic acids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094191.txt b/BAFG/MSBNK-BAFG-CSL2311094191.txt index 3cf8fc2f076..f8f4e9411a0 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094191.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094191.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1CCc2cc(F)cc3C(=O)C(=CN1c23)C(O)=O CH$IUPAC: InChI=1S/C14H12FNO3/c1-7-2-3-8-4-9(15)5-10-12(8)16(7)6-11(13(10)17)14(18)19/h4-7H,2-3H2,1H3,(H,18,19) CH$LINK: CAS 42835-25-6 CH$LINK: INCHIKEY DPSPPJIUMHPXMA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002552; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Quinoline carboxylic acids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094192.txt b/BAFG/MSBNK-BAFG-CSL2311094192.txt index 51b521d6993..27dd6fcef86 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094192.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094192.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1CCc2cc(F)cc3C(=O)C(=CN1c23)C(O)=O CH$IUPAC: InChI=1S/C14H12FNO3/c1-7-2-3-8-4-9(15)5-10-12(8)16(7)6-11(13(10)17)14(18)19/h4-7H,2-3H2,1H3,(H,18,19) CH$LINK: CAS 42835-25-6 CH$LINK: INCHIKEY DPSPPJIUMHPXMA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002552; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Quinoline carboxylic acids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094193.txt b/BAFG/MSBNK-BAFG-CSL2311094193.txt index 44bd9ecaff2..71ad6e9ee87 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094193.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094193.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1CCc2cc(F)cc3C(=O)C(=CN1c23)C(O)=O CH$IUPAC: InChI=1S/C14H12FNO3/c1-7-2-3-8-4-9(15)5-10-12(8)16(7)6-11(13(10)17)14(18)19/h4-7H,2-3H2,1H3,(H,18,19) CH$LINK: CAS 42835-25-6 CH$LINK: INCHIKEY DPSPPJIUMHPXMA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002552; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Quinoline carboxylic acids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094194.txt b/BAFG/MSBNK-BAFG-CSL2311094194.txt index 8726ac8b135..63f1b82e8f1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094194.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094194.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1CCc2cc(F)cc3C(=O)C(=CN1c23)C(O)=O CH$IUPAC: InChI=1S/C14H12FNO3/c1-7-2-3-8-4-9(15)5-10-12(8)16(7)6-11(13(10)17)14(18)19/h4-7H,2-3H2,1H3,(H,18,19) CH$LINK: CAS 42835-25-6 CH$LINK: INCHIKEY DPSPPJIUMHPXMA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002552; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Quinoline carboxylic acids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094195.txt b/BAFG/MSBNK-BAFG-CSL2311094195.txt index b03c06b4580..e551e4f43cf 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094195.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094195.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1CCc2cc(F)cc3C(=O)C(=CN1c23)C(O)=O CH$IUPAC: InChI=1S/C14H12FNO3/c1-7-2-3-8-4-9(15)5-10-12(8)16(7)6-11(13(10)17)14(18)19/h4-7H,2-3H2,1H3,(H,18,19) CH$LINK: CAS 42835-25-6 CH$LINK: INCHIKEY DPSPPJIUMHPXMA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002552; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Quinoline carboxylic acids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094196.txt b/BAFG/MSBNK-BAFG-CSL2311094196.txt index a98022db663..dd83880ce18 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094196.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094196.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1CCc2cc(F)cc3C(=O)C(=CN1c23)C(O)=O CH$IUPAC: InChI=1S/C14H12FNO3/c1-7-2-3-8-4-9(15)5-10-12(8)16(7)6-11(13(10)17)14(18)19/h4-7H,2-3H2,1H3,(H,18,19) CH$LINK: CAS 42835-25-6 CH$LINK: INCHIKEY DPSPPJIUMHPXMA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002552; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Quinoline carboxylic acids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094197.txt b/BAFG/MSBNK-BAFG-CSL2311094197.txt index 3dd036f7fc8..95fa4efb475 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094197.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094197.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1CCc2cc(F)cc3C(=O)C(=CN1c23)C(O)=O CH$IUPAC: InChI=1S/C14H12FNO3/c1-7-2-3-8-4-9(15)5-10-12(8)16(7)6-11(13(10)17)14(18)19/h4-7H,2-3H2,1H3,(H,18,19) CH$LINK: CAS 42835-25-6 CH$LINK: INCHIKEY DPSPPJIUMHPXMA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002552; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Quinoline carboxylic acids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094198.txt b/BAFG/MSBNK-BAFG-CSL2311094198.txt index 97364c3dcd1..4052ac41cfb 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094198.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094198.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1CCc2cc(F)cc3C(=O)C(=CN1c23)C(O)=O CH$IUPAC: InChI=1S/C14H12FNO3/c1-7-2-3-8-4-9(15)5-10-12(8)16(7)6-11(13(10)17)14(18)19/h4-7H,2-3H2,1H3,(H,18,19) CH$LINK: CAS 42835-25-6 CH$LINK: INCHIKEY DPSPPJIUMHPXMA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002552; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Quinoline carboxylic acids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094199.txt b/BAFG/MSBNK-BAFG-CSL2311094199.txt index edcc380521d..94781a2c981 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094199.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094199.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1CCc2cc(F)cc3C(=O)C(=CN1c23)C(O)=O CH$IUPAC: InChI=1S/C14H12FNO3/c1-7-2-3-8-4-9(15)5-10-12(8)16(7)6-11(13(10)17)14(18)19/h4-7H,2-3H2,1H3,(H,18,19) CH$LINK: CAS 42835-25-6 CH$LINK: INCHIKEY DPSPPJIUMHPXMA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002552; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Quinoline carboxylic acids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23110942.txt b/BAFG/MSBNK-BAFG-CSL23110942.txt index bc4fc5af43b..b7850ad01a5 100644 --- a/BAFG/MSBNK-BAFG-CSL23110942.txt +++ b/BAFG/MSBNK-BAFG-CSL23110942.txt @@ -15,6 +15,7 @@ CH$SMILES: C[N+](C)(C)Cc1ccc(cc1)C=C CH$IUPAC: InChI=1S/C12H18N/c1-5-11-6-8-12(9-7-11)10-13(2,3)4/h5-9H,1,10H2,2-4H3/q+1 CH$LINK: CAS 46231-82-7 CH$LINK: INCHIKEY WIKAJTNLVCYEQJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109420.txt b/BAFG/MSBNK-BAFG-CSL231109420.txt index 4ffded4f21d..d68b574d6bf 100644 --- a/BAFG/MSBNK-BAFG-CSL231109420.txt +++ b/BAFG/MSBNK-BAFG-CSL231109420.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCCCCCC[N+](C)(C)C CH$IUPAC: InChI=1S/C21H46N/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(2,3)4/h5-21H2,1-4H3/q+1 CH$LINK: CAS 15461-40-2 CH$LINK: INCHIKEY PDSVZUAJOIQXRK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094200.txt b/BAFG/MSBNK-BAFG-CSL2311094200.txt index ba78b5b6d33..3f141b1083e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094200.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094200.txt @@ -15,6 +15,7 @@ CH$SMILES: OC(=O)c1ccc(O)cc1 CH$IUPAC: InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10) CH$LINK: CAS 99-96-7 CH$LINK: INCHIKEY FJKROLUGYXJWQN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094201.txt b/BAFG/MSBNK-BAFG-CSL2311094201.txt index 5ac19f11397..c9a546406d8 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094201.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094201.txt @@ -15,6 +15,7 @@ CH$SMILES: OC(=O)c1ccc(O)cc1 CH$IUPAC: InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10) CH$LINK: CAS 99-96-7 CH$LINK: INCHIKEY FJKROLUGYXJWQN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094202.txt b/BAFG/MSBNK-BAFG-CSL2311094202.txt index e5c6b88b252..2834ffb1c2a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094202.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094202.txt @@ -15,6 +15,7 @@ CH$SMILES: OC(=O)c1ccc(O)cc1 CH$IUPAC: InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10) CH$LINK: CAS 99-96-7 CH$LINK: INCHIKEY FJKROLUGYXJWQN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094203.txt b/BAFG/MSBNK-BAFG-CSL2311094203.txt index a193c2c7e7c..7986afce85b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094203.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094203.txt @@ -15,6 +15,7 @@ CH$SMILES: OC(=O)c1ccc(O)cc1 CH$IUPAC: InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10) CH$LINK: CAS 99-96-7 CH$LINK: INCHIKEY FJKROLUGYXJWQN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094204.txt b/BAFG/MSBNK-BAFG-CSL2311094204.txt index 540f24f6114..e889cff2ad5 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094204.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094204.txt @@ -15,6 +15,7 @@ CH$SMILES: OC(=O)c1ccc(O)cc1 CH$IUPAC: InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10) CH$LINK: CAS 99-96-7 CH$LINK: INCHIKEY FJKROLUGYXJWQN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094205.txt b/BAFG/MSBNK-BAFG-CSL2311094205.txt index e77727b3680..cded72d2b30 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094205.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094205.txt @@ -15,6 +15,7 @@ CH$SMILES: OC(=O)c1ccc(O)cc1 CH$IUPAC: InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10) CH$LINK: CAS 99-96-7 CH$LINK: INCHIKEY FJKROLUGYXJWQN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094206.txt b/BAFG/MSBNK-BAFG-CSL2311094206.txt index a881727b55b..e85a730a0ea 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094206.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094206.txt @@ -15,6 +15,7 @@ CH$SMILES: OC(=O)c1ccc(O)cc1 CH$IUPAC: InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10) CH$LINK: CAS 99-96-7 CH$LINK: INCHIKEY FJKROLUGYXJWQN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094207.txt b/BAFG/MSBNK-BAFG-CSL2311094207.txt index 07ba81acb45..a3c4c268bf5 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094207.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094207.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC1=CC=CC(=C1N(C(C)COC)C(=O)C(=O)O)C CH$IUPAC: InChI=1S/C15H21NO4/c1-5-12-8-6-7-10(2)13(12)16(11(3)9-20-4)14(17)15(18)19/h6-8,11H,5,9H2,1-4H3,(H,18,19) CH$LINK: CAS 152019-73-3 CH$LINK: INCHIKEY LNOOSYCKMKZOJB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094208.txt b/BAFG/MSBNK-BAFG-CSL2311094208.txt index 156d7556473..688c58cb8f6 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094208.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094208.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC1=CC=CC(=C1N(C(C)COC)C(=O)C(=O)O)C CH$IUPAC: InChI=1S/C15H21NO4/c1-5-12-8-6-7-10(2)13(12)16(11(3)9-20-4)14(17)15(18)19/h6-8,11H,5,9H2,1-4H3,(H,18,19) CH$LINK: CAS 152019-73-3 CH$LINK: INCHIKEY LNOOSYCKMKZOJB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094209.txt b/BAFG/MSBNK-BAFG-CSL2311094209.txt index 7f4d4eec449..53db636d3f9 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094209.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094209.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC1=CC=CC(=C1N(C(C)COC)C(=O)C(=O)O)C CH$IUPAC: InChI=1S/C15H21NO4/c1-5-12-8-6-7-10(2)13(12)16(11(3)9-20-4)14(17)15(18)19/h6-8,11H,5,9H2,1-4H3,(H,18,19) CH$LINK: CAS 152019-73-3 CH$LINK: INCHIKEY LNOOSYCKMKZOJB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109421.txt b/BAFG/MSBNK-BAFG-CSL231109421.txt index f84d4650fec..a50c9290257 100644 --- a/BAFG/MSBNK-BAFG-CSL231109421.txt +++ b/BAFG/MSBNK-BAFG-CSL231109421.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCCCCCC[N+](C)(C)C CH$IUPAC: InChI=1S/C21H46N/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(2,3)4/h5-21H2,1-4H3/q+1 CH$LINK: CAS 15461-40-2 CH$LINK: INCHIKEY PDSVZUAJOIQXRK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094210.txt b/BAFG/MSBNK-BAFG-CSL2311094210.txt index 494e48254fb..9516bf08a78 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094210.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094210.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC1=CC=CC(=C1N(C(C)COC)C(=O)C(=O)O)C CH$IUPAC: InChI=1S/C15H21NO4/c1-5-12-8-6-7-10(2)13(12)16(11(3)9-20-4)14(17)15(18)19/h6-8,11H,5,9H2,1-4H3,(H,18,19) CH$LINK: CAS 152019-73-3 CH$LINK: INCHIKEY LNOOSYCKMKZOJB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094211.txt b/BAFG/MSBNK-BAFG-CSL2311094211.txt index e0804ff99eb..eaf756a7d5a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094211.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094211.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC1=CC=CC(=C1N(C(C)COC)C(=O)C(=O)O)C CH$IUPAC: InChI=1S/C15H21NO4/c1-5-12-8-6-7-10(2)13(12)16(11(3)9-20-4)14(17)15(18)19/h6-8,11H,5,9H2,1-4H3,(H,18,19) CH$LINK: CAS 152019-73-3 CH$LINK: INCHIKEY LNOOSYCKMKZOJB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094212.txt b/BAFG/MSBNK-BAFG-CSL2311094212.txt index aa958201ea1..5b93465599e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094212.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094212.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC1=CC=CC(=C1N(C(C)COC)C(=O)C(=O)O)C CH$IUPAC: InChI=1S/C15H21NO4/c1-5-12-8-6-7-10(2)13(12)16(11(3)9-20-4)14(17)15(18)19/h6-8,11H,5,9H2,1-4H3,(H,18,19) CH$LINK: CAS 152019-73-3 CH$LINK: INCHIKEY LNOOSYCKMKZOJB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094213.txt b/BAFG/MSBNK-BAFG-CSL2311094213.txt index 3cb6521cce0..aea0ce35a7a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094213.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094213.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC1=CC=CC(=C1N(C(C)COC)C(=O)C(=O)O)C CH$IUPAC: InChI=1S/C15H21NO4/c1-5-12-8-6-7-10(2)13(12)16(11(3)9-20-4)14(17)15(18)19/h6-8,11H,5,9H2,1-4H3,(H,18,19) CH$LINK: CAS 152019-73-3 CH$LINK: INCHIKEY LNOOSYCKMKZOJB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094214.txt b/BAFG/MSBNK-BAFG-CSL2311094214.txt index e58d62f60bc..63a47fecfc3 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094214.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094214.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC1=CC=CC(=C1N(C(C)COC)C(=O)C(=O)O)C CH$IUPAC: InChI=1S/C15H21NO4/c1-5-12-8-6-7-10(2)13(12)16(11(3)9-20-4)14(17)15(18)19/h6-8,11H,5,9H2,1-4H3,(H,18,19) CH$LINK: CAS 152019-73-3 CH$LINK: INCHIKEY LNOOSYCKMKZOJB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094215.txt b/BAFG/MSBNK-BAFG-CSL2311094215.txt index 291d80b8b36..1c160faa3f8 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094215.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094215.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC1=CC=CC(=C1N(C(C)COC)C(=O)C(=O)O)C CH$IUPAC: InChI=1S/C15H21NO4/c1-5-12-8-6-7-10(2)13(12)16(11(3)9-20-4)14(17)15(18)19/h6-8,11H,5,9H2,1-4H3,(H,18,19) CH$LINK: CAS 152019-73-3 CH$LINK: INCHIKEY LNOOSYCKMKZOJB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094216.txt b/BAFG/MSBNK-BAFG-CSL2311094216.txt index f339aef2cc2..81273a9eb5d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094216.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094216.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC1=CC=CC(=C1N(C(C)COC)C(=O)C(=O)O)C CH$IUPAC: InChI=1S/C15H21NO4/c1-5-12-8-6-7-10(2)13(12)16(11(3)9-20-4)14(17)15(18)19/h6-8,11H,5,9H2,1-4H3,(H,18,19) CH$LINK: CAS 152019-73-3 CH$LINK: INCHIKEY LNOOSYCKMKZOJB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094217.txt b/BAFG/MSBNK-BAFG-CSL2311094217.txt index 2a25270c146..9cecc832517 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094217.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094217.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC1=CC=CC(=C1N(C(C)COC)C(=O)C(=O)O)C CH$IUPAC: InChI=1S/C15H21NO4/c1-5-12-8-6-7-10(2)13(12)16(11(3)9-20-4)14(17)15(18)19/h6-8,11H,5,9H2,1-4H3,(H,18,19) CH$LINK: CAS 152019-73-3 CH$LINK: INCHIKEY LNOOSYCKMKZOJB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094218.txt b/BAFG/MSBNK-BAFG-CSL2311094218.txt index 7a2a87e6a39..1eb77cc0e4a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094218.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094218.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC1=CC=CC(=C1N(C(C)COC)C(=O)C(=O)O)C CH$IUPAC: InChI=1S/C15H21NO4/c1-5-12-8-6-7-10(2)13(12)16(11(3)9-20-4)14(17)15(18)19/h6-8,11H,5,9H2,1-4H3,(H,18,19) CH$LINK: CAS 152019-73-3 CH$LINK: INCHIKEY LNOOSYCKMKZOJB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094219.txt b/BAFG/MSBNK-BAFG-CSL2311094219.txt index 8e4352be5d2..adf2bf53a5a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094219.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094219.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC1=CC=CC(=C1N(C(C)COC)C(=O)C(=O)O)C CH$IUPAC: InChI=1S/C15H21NO4/c1-5-12-8-6-7-10(2)13(12)16(11(3)9-20-4)14(17)15(18)19/h6-8,11H,5,9H2,1-4H3,(H,18,19) CH$LINK: CAS 152019-73-3 CH$LINK: INCHIKEY LNOOSYCKMKZOJB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109422.txt b/BAFG/MSBNK-BAFG-CSL231109422.txt index a0723ccc7b4..56d00a0e7dc 100644 --- a/BAFG/MSBNK-BAFG-CSL231109422.txt +++ b/BAFG/MSBNK-BAFG-CSL231109422.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCCCCCC[N+](C)(C)C CH$IUPAC: InChI=1S/C21H46N/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(2,3)4/h5-21H2,1-4H3/q+1 CH$LINK: CAS 15461-40-2 CH$LINK: INCHIKEY PDSVZUAJOIQXRK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094220.txt b/BAFG/MSBNK-BAFG-CSL2311094220.txt index 94f3dc32d26..4454d28f15d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094220.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094220.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC1=CC=CC(=C1N(C(C)COC)C(=O)C(=O)O)C CH$IUPAC: InChI=1S/C15H21NO4/c1-5-12-8-6-7-10(2)13(12)16(11(3)9-20-4)14(17)15(18)19/h6-8,11H,5,9H2,1-4H3,(H,18,19) CH$LINK: CAS 152019-73-3 CH$LINK: INCHIKEY LNOOSYCKMKZOJB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094221.txt b/BAFG/MSBNK-BAFG-CSL2311094221.txt index 7d26bc399d0..1f39f1c2666 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094221.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094221.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC1=CC=CC(=C1N(C(C)COC)C(=O)C(=O)O)C CH$IUPAC: InChI=1S/C15H21NO4/c1-5-12-8-6-7-10(2)13(12)16(11(3)9-20-4)14(17)15(18)19/h6-8,11H,5,9H2,1-4H3,(H,18,19) CH$LINK: CAS 152019-73-3 CH$LINK: INCHIKEY LNOOSYCKMKZOJB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094222.txt b/BAFG/MSBNK-BAFG-CSL2311094222.txt index 874fa3dba58..7a05857e90c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094222.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094222.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC1=CC=CC(=C1N(C(C)COC)C(=O)C(=O)O)C CH$IUPAC: InChI=1S/C15H21NO4/c1-5-12-8-6-7-10(2)13(12)16(11(3)9-20-4)14(17)15(18)19/h6-8,11H,5,9H2,1-4H3,(H,18,19) CH$LINK: CAS 152019-73-3 CH$LINK: INCHIKEY LNOOSYCKMKZOJB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094223.txt b/BAFG/MSBNK-BAFG-CSL2311094223.txt index 35be09bd447..c967b5fc08d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094223.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094223.txt @@ -15,6 +15,7 @@ CH$SMILES: C1C(OC(S1)C(=O)O)N2C=C(C(=NC2=O)N)F CH$IUPAC: InChI=1S/C8H8FN3O4S/c9-3-1-12(8(15)11-5(3)10)4-2-17-7(16-4)6(13)14/h1,4,7H,2H2,(H,13,14)(H2,10,11,15) CH$LINK: CAS 1238210-10-0 CH$LINK: INCHIKEY GQHACZWRCOKKIZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003737; Organic compounds; Nucleosides, nucleotides, and analogues; Nucleoside and nucleotide analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094224.txt b/BAFG/MSBNK-BAFG-CSL2311094224.txt index eb927f98a17..2d8640a175c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094224.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094224.txt @@ -15,6 +15,7 @@ CH$SMILES: C1C(OC(S1)C(=O)O)N2C=C(C(=NC2=O)N)F CH$IUPAC: InChI=1S/C8H8FN3O4S/c9-3-1-12(8(15)11-5(3)10)4-2-17-7(16-4)6(13)14/h1,4,7H,2H2,(H,13,14)(H2,10,11,15) CH$LINK: CAS 1238210-10-0 CH$LINK: INCHIKEY GQHACZWRCOKKIZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003737; Organic compounds; Nucleosides, nucleotides, and analogues; Nucleoside and nucleotide analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094225.txt b/BAFG/MSBNK-BAFG-CSL2311094225.txt index 2f0c8628270..c75e06a8636 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094225.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094225.txt @@ -15,6 +15,7 @@ CH$SMILES: C1C(OC(S1)C(=O)O)N2C=C(C(=NC2=O)N)F CH$IUPAC: InChI=1S/C8H8FN3O4S/c9-3-1-12(8(15)11-5(3)10)4-2-17-7(16-4)6(13)14/h1,4,7H,2H2,(H,13,14)(H2,10,11,15) CH$LINK: CAS 1238210-10-0 CH$LINK: INCHIKEY GQHACZWRCOKKIZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003737; Organic compounds; Nucleosides, nucleotides, and analogues; Nucleoside and nucleotide analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094226.txt b/BAFG/MSBNK-BAFG-CSL2311094226.txt index e16beb60759..27205e724bd 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094226.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094226.txt @@ -15,6 +15,7 @@ CH$SMILES: C1C(OC(S1)C(=O)O)N2C=C(C(=NC2=O)N)F CH$IUPAC: InChI=1S/C8H8FN3O4S/c9-3-1-12(8(15)11-5(3)10)4-2-17-7(16-4)6(13)14/h1,4,7H,2H2,(H,13,14)(H2,10,11,15) CH$LINK: CAS 1238210-10-0 CH$LINK: INCHIKEY GQHACZWRCOKKIZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003737; Organic compounds; Nucleosides, nucleotides, and analogues; Nucleoside and nucleotide analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094227.txt b/BAFG/MSBNK-BAFG-CSL2311094227.txt index 59e4a029e2c..c8cc0eb92cd 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094227.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094227.txt @@ -15,6 +15,7 @@ CH$SMILES: C1C(OC(S1)C(=O)O)N2C=C(C(=NC2=O)N)F CH$IUPAC: InChI=1S/C8H8FN3O4S/c9-3-1-12(8(15)11-5(3)10)4-2-17-7(16-4)6(13)14/h1,4,7H,2H2,(H,13,14)(H2,10,11,15) CH$LINK: CAS 1238210-10-0 CH$LINK: INCHIKEY GQHACZWRCOKKIZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003737; Organic compounds; Nucleosides, nucleotides, and analogues; Nucleoside and nucleotide analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094228.txt b/BAFG/MSBNK-BAFG-CSL2311094228.txt index f494a7898b1..03844fd44aa 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094228.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094228.txt @@ -15,6 +15,7 @@ CH$SMILES: C1C(OC(S1)C(=O)O)N2C=C(C(=NC2=O)N)F CH$IUPAC: InChI=1S/C8H8FN3O4S/c9-3-1-12(8(15)11-5(3)10)4-2-17-7(16-4)6(13)14/h1,4,7H,2H2,(H,13,14)(H2,10,11,15) CH$LINK: CAS 1238210-10-0 CH$LINK: INCHIKEY GQHACZWRCOKKIZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003737; Organic compounds; Nucleosides, nucleotides, and analogues; Nucleoside and nucleotide analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094229.txt b/BAFG/MSBNK-BAFG-CSL2311094229.txt index 94778114de2..89ba2d0fb95 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094229.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094229.txt @@ -15,6 +15,7 @@ CH$SMILES: C1C(OC(S1)C(=O)O)N2C=C(C(=NC2=O)N)F CH$IUPAC: InChI=1S/C8H8FN3O4S/c9-3-1-12(8(15)11-5(3)10)4-2-17-7(16-4)6(13)14/h1,4,7H,2H2,(H,13,14)(H2,10,11,15) CH$LINK: CAS 1238210-10-0 CH$LINK: INCHIKEY GQHACZWRCOKKIZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003737; Organic compounds; Nucleosides, nucleotides, and analogues; Nucleoside and nucleotide analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109423.txt b/BAFG/MSBNK-BAFG-CSL231109423.txt index 3296185e1c6..d19d77c0ec1 100644 --- a/BAFG/MSBNK-BAFG-CSL231109423.txt +++ b/BAFG/MSBNK-BAFG-CSL231109423.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCCCCCC[N+](C)(C)C CH$IUPAC: InChI=1S/C21H46N/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(2,3)4/h5-21H2,1-4H3/q+1 CH$LINK: CAS 15461-40-2 CH$LINK: INCHIKEY PDSVZUAJOIQXRK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094230.txt b/BAFG/MSBNK-BAFG-CSL2311094230.txt index b360882b093..9a023520fc7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094230.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094230.txt @@ -15,6 +15,7 @@ CH$SMILES: C1C(OC(S1)C(=O)O)N2C=C(C(=NC2=O)N)F CH$IUPAC: InChI=1S/C8H8FN3O4S/c9-3-1-12(8(15)11-5(3)10)4-2-17-7(16-4)6(13)14/h1,4,7H,2H2,(H,13,14)(H2,10,11,15) CH$LINK: CAS 1238210-10-0 CH$LINK: INCHIKEY GQHACZWRCOKKIZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003737; Organic compounds; Nucleosides, nucleotides, and analogues; Nucleoside and nucleotide analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094231.txt b/BAFG/MSBNK-BAFG-CSL2311094231.txt index 25feced012e..661b27deb96 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094231.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094231.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCN(C)C(=O)Nc1ccc(Cl)c(Cl)c1 CH$IUPAC: InChI=1S/C12H16Cl2N2O/c1-3-4-7-16(2)12(17)15-9-5-6-10(13)11(14)8-9/h5-6,8H,3-4,7H2,1-2H3,(H,15,17) CH$LINK: CAS 555-37-3 CH$LINK: INCHIKEY CCGPUGMWYLICGL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094232.txt b/BAFG/MSBNK-BAFG-CSL2311094232.txt index bf5a3e49d80..c64dcc36ade 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094232.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094232.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCN(C)C(=O)Nc1ccc(Cl)c(Cl)c1 CH$IUPAC: InChI=1S/C12H16Cl2N2O/c1-3-4-7-16(2)12(17)15-9-5-6-10(13)11(14)8-9/h5-6,8H,3-4,7H2,1-2H3,(H,15,17) CH$LINK: CAS 555-37-3 CH$LINK: INCHIKEY CCGPUGMWYLICGL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094233.txt b/BAFG/MSBNK-BAFG-CSL2311094233.txt index 1c0990ccc63..6e3fb886720 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094233.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094233.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCN(C)C(=O)Nc1ccc(Cl)c(Cl)c1 CH$IUPAC: InChI=1S/C12H16Cl2N2O/c1-3-4-7-16(2)12(17)15-9-5-6-10(13)11(14)8-9/h5-6,8H,3-4,7H2,1-2H3,(H,15,17) CH$LINK: CAS 555-37-3 CH$LINK: INCHIKEY CCGPUGMWYLICGL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094234.txt b/BAFG/MSBNK-BAFG-CSL2311094234.txt index 1fd8a90dd9b..834312d7e59 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094234.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094234.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCN(C)C(=O)Nc1ccc(Cl)c(Cl)c1 CH$IUPAC: InChI=1S/C12H16Cl2N2O/c1-3-4-7-16(2)12(17)15-9-5-6-10(13)11(14)8-9/h5-6,8H,3-4,7H2,1-2H3,(H,15,17) CH$LINK: CAS 555-37-3 CH$LINK: INCHIKEY CCGPUGMWYLICGL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094235.txt b/BAFG/MSBNK-BAFG-CSL2311094235.txt index 8930888fe30..fc24c24708e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094235.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094235.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCN(C)C(=O)Nc1ccc(Cl)c(Cl)c1 CH$IUPAC: InChI=1S/C12H16Cl2N2O/c1-3-4-7-16(2)12(17)15-9-5-6-10(13)11(14)8-9/h5-6,8H,3-4,7H2,1-2H3,(H,15,17) CH$LINK: CAS 555-37-3 CH$LINK: INCHIKEY CCGPUGMWYLICGL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094236.txt b/BAFG/MSBNK-BAFG-CSL2311094236.txt index db5b943692b..a967f713949 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094236.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094236.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCN(C)C(=O)Nc1ccc(Cl)c(Cl)c1 CH$IUPAC: InChI=1S/C12H16Cl2N2O/c1-3-4-7-16(2)12(17)15-9-5-6-10(13)11(14)8-9/h5-6,8H,3-4,7H2,1-2H3,(H,15,17) CH$LINK: CAS 555-37-3 CH$LINK: INCHIKEY CCGPUGMWYLICGL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094237.txt b/BAFG/MSBNK-BAFG-CSL2311094237.txt index 73bbf60718c..77e2a293b34 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094237.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094237.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCN(C)C(=O)Nc1ccc(Cl)c(Cl)c1 CH$IUPAC: InChI=1S/C12H16Cl2N2O/c1-3-4-7-16(2)12(17)15-9-5-6-10(13)11(14)8-9/h5-6,8H,3-4,7H2,1-2H3,(H,15,17) CH$LINK: CAS 555-37-3 CH$LINK: INCHIKEY CCGPUGMWYLICGL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094238.txt b/BAFG/MSBNK-BAFG-CSL2311094238.txt index 51e6b82cd96..573e3d17d5e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094238.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094238.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCN(C)C(=O)Nc1ccc(Cl)c(Cl)c1 CH$IUPAC: InChI=1S/C12H16Cl2N2O/c1-3-4-7-16(2)12(17)15-9-5-6-10(13)11(14)8-9/h5-6,8H,3-4,7H2,1-2H3,(H,15,17) CH$LINK: CAS 555-37-3 CH$LINK: INCHIKEY CCGPUGMWYLICGL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094239.txt b/BAFG/MSBNK-BAFG-CSL2311094239.txt index ed9018a616c..141999514b0 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094239.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094239.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCN(C)C(=O)Nc1ccc(Cl)c(Cl)c1 CH$IUPAC: InChI=1S/C12H16Cl2N2O/c1-3-4-7-16(2)12(17)15-9-5-6-10(13)11(14)8-9/h5-6,8H,3-4,7H2,1-2H3,(H,15,17) CH$LINK: CAS 555-37-3 CH$LINK: INCHIKEY CCGPUGMWYLICGL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109424.txt b/BAFG/MSBNK-BAFG-CSL231109424.txt index cea4bcb98f9..ef36ad31525 100644 --- a/BAFG/MSBNK-BAFG-CSL231109424.txt +++ b/BAFG/MSBNK-BAFG-CSL231109424.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCCCCCC[N+](C)(C)C CH$IUPAC: InChI=1S/C21H46N/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(2,3)4/h5-21H2,1-4H3/q+1 CH$LINK: CAS 15461-40-2 CH$LINK: INCHIKEY PDSVZUAJOIQXRK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094240.txt b/BAFG/MSBNK-BAFG-CSL2311094240.txt index be83a535d26..16ffb25aa00 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094240.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094240.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCN(C)C(=O)Nc1ccc(Cl)c(Cl)c1 CH$IUPAC: InChI=1S/C12H16Cl2N2O/c1-3-4-7-16(2)12(17)15-9-5-6-10(13)11(14)8-9/h5-6,8H,3-4,7H2,1-2H3,(H,15,17) CH$LINK: CAS 555-37-3 CH$LINK: INCHIKEY CCGPUGMWYLICGL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094241.txt b/BAFG/MSBNK-BAFG-CSL2311094241.txt index a819a316bdc..fad926ade36 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094241.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094241.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCN(C)C(=O)Nc1ccc(Cl)c(Cl)c1 CH$IUPAC: InChI=1S/C12H16Cl2N2O/c1-3-4-7-16(2)12(17)15-9-5-6-10(13)11(14)8-9/h5-6,8H,3-4,7H2,1-2H3,(H,15,17) CH$LINK: CAS 555-37-3 CH$LINK: INCHIKEY CCGPUGMWYLICGL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094242.txt b/BAFG/MSBNK-BAFG-CSL2311094242.txt index 3b3229896da..4bc250fef2e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094242.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094242.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCN(C)C(=O)Nc1ccc(Cl)c(Cl)c1 CH$IUPAC: InChI=1S/C12H16Cl2N2O/c1-3-4-7-16(2)12(17)15-9-5-6-10(13)11(14)8-9/h5-6,8H,3-4,7H2,1-2H3,(H,15,17) CH$LINK: CAS 555-37-3 CH$LINK: INCHIKEY CCGPUGMWYLICGL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094243.txt b/BAFG/MSBNK-BAFG-CSL2311094243.txt index d04c71dcd3a..dcad472ded8 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094243.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094243.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCN(C)C(=O)Nc1ccc(Cl)c(Cl)c1 CH$IUPAC: InChI=1S/C12H16Cl2N2O/c1-3-4-7-16(2)12(17)15-9-5-6-10(13)11(14)8-9/h5-6,8H,3-4,7H2,1-2H3,(H,15,17) CH$LINK: CAS 555-37-3 CH$LINK: INCHIKEY CCGPUGMWYLICGL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094244.txt b/BAFG/MSBNK-BAFG-CSL2311094244.txt index 37755893a7e..9b66dc50fee 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094244.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094244.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCN(C)C(=O)Nc1ccc(Cl)c(Cl)c1 CH$IUPAC: InChI=1S/C12H16Cl2N2O/c1-3-4-7-16(2)12(17)15-9-5-6-10(13)11(14)8-9/h5-6,8H,3-4,7H2,1-2H3,(H,15,17) CH$LINK: CAS 555-37-3 CH$LINK: INCHIKEY CCGPUGMWYLICGL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094245.txt b/BAFG/MSBNK-BAFG-CSL2311094245.txt index 9331f93e804..bb7fede5303 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094245.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094245.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCN(C)C(=O)Nc1ccc(Cl)c(Cl)c1 CH$IUPAC: InChI=1S/C12H16Cl2N2O/c1-3-4-7-16(2)12(17)15-9-5-6-10(13)11(14)8-9/h5-6,8H,3-4,7H2,1-2H3,(H,15,17) CH$LINK: CAS 555-37-3 CH$LINK: INCHIKEY CCGPUGMWYLICGL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094246.txt b/BAFG/MSBNK-BAFG-CSL2311094246.txt index faf99180c2e..728c546ac51 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094246.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094246.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCN(C)C(=O)Nc1ccc(Cl)c(Cl)c1 CH$IUPAC: InChI=1S/C12H16Cl2N2O/c1-3-4-7-16(2)12(17)15-9-5-6-10(13)11(14)8-9/h5-6,8H,3-4,7H2,1-2H3,(H,15,17) CH$LINK: CAS 555-37-3 CH$LINK: INCHIKEY CCGPUGMWYLICGL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094247.txt b/BAFG/MSBNK-BAFG-CSL2311094247.txt index cd7528ffb83..6f4a1ab2057 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094247.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094247.txt @@ -15,6 +15,7 @@ CH$SMILES: CNCCOC(c1ccccc1)c2ccccc2 CH$IUPAC: InChI=1S/C16H19NO/c1-17-12-13-18-16(14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-11,16-17H,12-13H2,1H3 CH$LINK: CAS 17471-10-2 CH$LINK: INCHIKEY AGSLYHYWLYGAOU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094248.txt b/BAFG/MSBNK-BAFG-CSL2311094248.txt index edf4c004b6c..7fc721ec48e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094248.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094248.txt @@ -15,6 +15,7 @@ CH$SMILES: CNCCOC(c1ccccc1)c2ccccc2 CH$IUPAC: InChI=1S/C16H19NO/c1-17-12-13-18-16(14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-11,16-17H,12-13H2,1H3 CH$LINK: CAS 17471-10-2 CH$LINK: INCHIKEY AGSLYHYWLYGAOU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094249.txt b/BAFG/MSBNK-BAFG-CSL2311094249.txt index 78dbaeb9268..31b8e4db682 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094249.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094249.txt @@ -15,6 +15,7 @@ CH$SMILES: CNCCOC(c1ccccc1)c2ccccc2 CH$IUPAC: InChI=1S/C16H19NO/c1-17-12-13-18-16(14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-11,16-17H,12-13H2,1H3 CH$LINK: CAS 17471-10-2 CH$LINK: INCHIKEY AGSLYHYWLYGAOU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109425.txt b/BAFG/MSBNK-BAFG-CSL231109425.txt index 72a81eeb8ca..60d90a390b2 100644 --- a/BAFG/MSBNK-BAFG-CSL231109425.txt +++ b/BAFG/MSBNK-BAFG-CSL231109425.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCCNC(C[N+](C)(Cc1ccccc1)C)=O CH$IUPAC: InChI=1S/C25H44N2O/c1-4-5-6-7-8-9-10-11-12-13-14-18-21-26-25(28)23-27(2,3)22-24-19-16-15-17-20-24/h15-17,19-20H,4-14,18,21-23H2,1-3H3/p+1 CH$LINK: CAS 114801-97-7 CH$LINK: INCHIKEY YULONOFZPCZSJX-UHFFFAOYSA-O +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094250.txt b/BAFG/MSBNK-BAFG-CSL2311094250.txt index cbb77d2c822..d41bfdc2f0b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094250.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094250.txt @@ -15,6 +15,7 @@ CH$SMILES: CNCCOC(c1ccccc1)c2ccccc2 CH$IUPAC: InChI=1S/C16H19NO/c1-17-12-13-18-16(14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-11,16-17H,12-13H2,1H3 CH$LINK: CAS 17471-10-2 CH$LINK: INCHIKEY AGSLYHYWLYGAOU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094251.txt b/BAFG/MSBNK-BAFG-CSL2311094251.txt index e2435e52055..4a0f022ee98 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094251.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094251.txt @@ -15,6 +15,7 @@ CH$SMILES: CNCCOC(c1ccccc1)c2ccccc2 CH$IUPAC: InChI=1S/C16H19NO/c1-17-12-13-18-16(14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-11,16-17H,12-13H2,1H3 CH$LINK: CAS 17471-10-2 CH$LINK: INCHIKEY AGSLYHYWLYGAOU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094252.txt b/BAFG/MSBNK-BAFG-CSL2311094252.txt index 0abbe47056a..626f18d6740 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094252.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094252.txt @@ -15,6 +15,7 @@ CH$SMILES: CNCCOC(c1ccccc1)c2ccccc2 CH$IUPAC: InChI=1S/C16H19NO/c1-17-12-13-18-16(14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-11,16-17H,12-13H2,1H3 CH$LINK: CAS 17471-10-2 CH$LINK: INCHIKEY AGSLYHYWLYGAOU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094253.txt b/BAFG/MSBNK-BAFG-CSL2311094253.txt index 9bd3064ecf0..77bf834459e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094253.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094253.txt @@ -15,6 +15,7 @@ CH$SMILES: CNCCOC(c1ccccc1)c2ccccc2 CH$IUPAC: InChI=1S/C16H19NO/c1-17-12-13-18-16(14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-11,16-17H,12-13H2,1H3 CH$LINK: CAS 17471-10-2 CH$LINK: INCHIKEY AGSLYHYWLYGAOU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094254.txt b/BAFG/MSBNK-BAFG-CSL2311094254.txt index 32477ccc5de..f3baed23aca 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094254.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094254.txt @@ -15,6 +15,7 @@ CH$SMILES: CNCCOC(c1ccccc1)c2ccccc2 CH$IUPAC: InChI=1S/C16H19NO/c1-17-12-13-18-16(14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-11,16-17H,12-13H2,1H3 CH$LINK: CAS 17471-10-2 CH$LINK: INCHIKEY AGSLYHYWLYGAOU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094255.txt b/BAFG/MSBNK-BAFG-CSL2311094255.txt index ce7ee2d1edc..580cd13dc9b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094255.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094255.txt @@ -15,6 +15,7 @@ CH$SMILES: CNCCOC(c1ccccc1)c2ccccc2 CH$IUPAC: InChI=1S/C16H19NO/c1-17-12-13-18-16(14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-11,16-17H,12-13H2,1H3 CH$LINK: CAS 17471-10-2 CH$LINK: INCHIKEY AGSLYHYWLYGAOU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094256.txt b/BAFG/MSBNK-BAFG-CSL2311094256.txt index 560aafac1cd..2817684cea2 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094256.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094256.txt @@ -15,6 +15,7 @@ CH$SMILES: CNCCOC(c1ccccc1)c2ccccc2 CH$IUPAC: InChI=1S/C16H19NO/c1-17-12-13-18-16(14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-11,16-17H,12-13H2,1H3 CH$LINK: CAS 17471-10-2 CH$LINK: INCHIKEY AGSLYHYWLYGAOU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094257.txt b/BAFG/MSBNK-BAFG-CSL2311094257.txt index ad4625db8df..ec762987d79 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094257.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094257.txt @@ -15,6 +15,7 @@ CH$SMILES: CNCCOC(c1ccccc1)c2ccccc2 CH$IUPAC: InChI=1S/C16H19NO/c1-17-12-13-18-16(14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-11,16-17H,12-13H2,1H3 CH$LINK: CAS 17471-10-2 CH$LINK: INCHIKEY AGSLYHYWLYGAOU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094258.txt b/BAFG/MSBNK-BAFG-CSL2311094258.txt index c6aa6d9b6a4..263c2d7def8 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094258.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094258.txt @@ -15,6 +15,7 @@ CH$SMILES: CNCCOC(c1ccccc1)c2ccccc2 CH$IUPAC: InChI=1S/C16H19NO/c1-17-12-13-18-16(14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-11,16-17H,12-13H2,1H3 CH$LINK: CAS 17471-10-2 CH$LINK: INCHIKEY AGSLYHYWLYGAOU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094259.txt b/BAFG/MSBNK-BAFG-CSL2311094259.txt index c5b6794c978..2e9f9fde0dd 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094259.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094259.txt @@ -15,6 +15,7 @@ CH$SMILES: CNCCOC(c1ccccc1)c2ccccc2 CH$IUPAC: InChI=1S/C16H19NO/c1-17-12-13-18-16(14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-11,16-17H,12-13H2,1H3 CH$LINK: CAS 17471-10-2 CH$LINK: INCHIKEY AGSLYHYWLYGAOU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109426.txt b/BAFG/MSBNK-BAFG-CSL231109426.txt index a1ea9fbd007..4a517db7446 100644 --- a/BAFG/MSBNK-BAFG-CSL231109426.txt +++ b/BAFG/MSBNK-BAFG-CSL231109426.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCCNC(C[N+](C)(Cc1ccccc1)C)=O CH$IUPAC: InChI=1S/C25H44N2O/c1-4-5-6-7-8-9-10-11-12-13-14-18-21-26-25(28)23-27(2,3)22-24-19-16-15-17-20-24/h15-17,19-20H,4-14,18,21-23H2,1-3H3/p+1 CH$LINK: CAS 114801-97-7 CH$LINK: INCHIKEY YULONOFZPCZSJX-UHFFFAOYSA-O +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094260.txt b/BAFG/MSBNK-BAFG-CSL2311094260.txt index de5da1c0473..5b0c8f87e67 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094260.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094260.txt @@ -15,6 +15,7 @@ CH$SMILES: CNCCOC(c1ccccc1)c2ccccc2 CH$IUPAC: InChI=1S/C16H19NO/c1-17-12-13-18-16(14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-11,16-17H,12-13H2,1H3 CH$LINK: CAS 17471-10-2 CH$LINK: INCHIKEY AGSLYHYWLYGAOU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094261.txt b/BAFG/MSBNK-BAFG-CSL2311094261.txt index b2c8ab131b2..2d166df95df 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094261.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094261.txt @@ -15,6 +15,7 @@ CH$SMILES: CNCCOC(c1ccccc1)c2ccccc2 CH$IUPAC: InChI=1S/C16H19NO/c1-17-12-13-18-16(14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-11,16-17H,12-13H2,1H3 CH$LINK: CAS 17471-10-2 CH$LINK: INCHIKEY AGSLYHYWLYGAOU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094262.txt b/BAFG/MSBNK-BAFG-CSL2311094262.txt index e66d9e82ad3..09fd343750e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094262.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094262.txt @@ -15,6 +15,7 @@ CH$SMILES: CNCCOC(c1ccccc1)c2ccccc2 CH$IUPAC: InChI=1S/C16H19NO/c1-17-12-13-18-16(14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-11,16-17H,12-13H2,1H3 CH$LINK: CAS 17471-10-2 CH$LINK: INCHIKEY AGSLYHYWLYGAOU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094263.txt b/BAFG/MSBNK-BAFG-CSL2311094263.txt index 6a8e64dc4e6..0c228414632 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094263.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094263.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNc1nc(NC(C)(C)C)nc(SC)n1 CH$IUPAC: InChI=1S/C10H19N5S/c1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)16-5/h6H2,1-5H3,(H2,11,12,13,14,15) CH$LINK: CAS 886-50-0 CH$LINK: INCHIKEY IROINLKCQGIITA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004105; Organic compounds; Organoheterocyclic compounds; Triazines; 1,3,5-triazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094264.txt b/BAFG/MSBNK-BAFG-CSL2311094264.txt index 1db12efe444..dcf7906c454 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094264.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094264.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNc1nc(NC(C)(C)C)nc(SC)n1 CH$IUPAC: InChI=1S/C10H19N5S/c1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)16-5/h6H2,1-5H3,(H2,11,12,13,14,15) CH$LINK: CAS 886-50-0 CH$LINK: INCHIKEY IROINLKCQGIITA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004105; Organic compounds; Organoheterocyclic compounds; Triazines; 1,3,5-triazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094265.txt b/BAFG/MSBNK-BAFG-CSL2311094265.txt index 6c9174b5b36..7e69a026d3d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094265.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094265.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNc1nc(NC(C)(C)C)nc(SC)n1 CH$IUPAC: InChI=1S/C10H19N5S/c1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)16-5/h6H2,1-5H3,(H2,11,12,13,14,15) CH$LINK: CAS 886-50-0 CH$LINK: INCHIKEY IROINLKCQGIITA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004105; Organic compounds; Organoheterocyclic compounds; Triazines; 1,3,5-triazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094266.txt b/BAFG/MSBNK-BAFG-CSL2311094266.txt index 258bdb3ac88..6e63f447c54 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094266.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094266.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNc1nc(NC(C)(C)C)nc(SC)n1 CH$IUPAC: InChI=1S/C10H19N5S/c1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)16-5/h6H2,1-5H3,(H2,11,12,13,14,15) CH$LINK: CAS 886-50-0 CH$LINK: INCHIKEY IROINLKCQGIITA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004105; Organic compounds; Organoheterocyclic compounds; Triazines; 1,3,5-triazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094267.txt b/BAFG/MSBNK-BAFG-CSL2311094267.txt index 0ccd60e3fe2..ac424e1cd91 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094267.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094267.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNc1nc(NC(C)(C)C)nc(SC)n1 CH$IUPAC: InChI=1S/C10H19N5S/c1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)16-5/h6H2,1-5H3,(H2,11,12,13,14,15) CH$LINK: CAS 886-50-0 CH$LINK: INCHIKEY IROINLKCQGIITA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004105; Organic compounds; Organoheterocyclic compounds; Triazines; 1,3,5-triazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094268.txt b/BAFG/MSBNK-BAFG-CSL2311094268.txt index 55a2cc6e678..3b5bc00a033 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094268.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094268.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNc1nc(NC(C)(C)C)nc(SC)n1 CH$IUPAC: InChI=1S/C10H19N5S/c1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)16-5/h6H2,1-5H3,(H2,11,12,13,14,15) CH$LINK: CAS 886-50-0 CH$LINK: INCHIKEY IROINLKCQGIITA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004105; Organic compounds; Organoheterocyclic compounds; Triazines; 1,3,5-triazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094269.txt b/BAFG/MSBNK-BAFG-CSL2311094269.txt index af126d21e26..62a35442de4 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094269.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094269.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNc1nc(NC(C)(C)C)nc(SC)n1 CH$IUPAC: InChI=1S/C10H19N5S/c1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)16-5/h6H2,1-5H3,(H2,11,12,13,14,15) CH$LINK: CAS 886-50-0 CH$LINK: INCHIKEY IROINLKCQGIITA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004105; Organic compounds; Organoheterocyclic compounds; Triazines; 1,3,5-triazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109427.txt b/BAFG/MSBNK-BAFG-CSL231109427.txt index 58bc7a7fd1e..864ef546770 100644 --- a/BAFG/MSBNK-BAFG-CSL231109427.txt +++ b/BAFG/MSBNK-BAFG-CSL231109427.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCCNC(C[N+](C)(Cc1ccccc1)C)=O CH$IUPAC: InChI=1S/C25H44N2O/c1-4-5-6-7-8-9-10-11-12-13-14-18-21-26-25(28)23-27(2,3)22-24-19-16-15-17-20-24/h15-17,19-20H,4-14,18,21-23H2,1-3H3/p+1 CH$LINK: CAS 114801-97-7 CH$LINK: INCHIKEY YULONOFZPCZSJX-UHFFFAOYSA-O +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094270.txt b/BAFG/MSBNK-BAFG-CSL2311094270.txt index 364c7148bd2..b15233c5c5a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094270.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094270.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNc1nc(NC(C)(C)C)nc(SC)n1 CH$IUPAC: InChI=1S/C10H19N5S/c1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)16-5/h6H2,1-5H3,(H2,11,12,13,14,15) CH$LINK: CAS 886-50-0 CH$LINK: INCHIKEY IROINLKCQGIITA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004105; Organic compounds; Organoheterocyclic compounds; Triazines; 1,3,5-triazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094271.txt b/BAFG/MSBNK-BAFG-CSL2311094271.txt index eb1621692cf..7a6b680b017 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094271.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094271.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNc1nc(NC(C)(C)C)nc(SC)n1 CH$IUPAC: InChI=1S/C10H19N5S/c1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)16-5/h6H2,1-5H3,(H2,11,12,13,14,15) CH$LINK: CAS 886-50-0 CH$LINK: INCHIKEY IROINLKCQGIITA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004105; Organic compounds; Organoheterocyclic compounds; Triazines; 1,3,5-triazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094272.txt b/BAFG/MSBNK-BAFG-CSL2311094272.txt index 17e4271ebfc..315333d5b82 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094272.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094272.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNc1nc(NC(C)(C)C)nc(SC)n1 CH$IUPAC: InChI=1S/C10H19N5S/c1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)16-5/h6H2,1-5H3,(H2,11,12,13,14,15) CH$LINK: CAS 886-50-0 CH$LINK: INCHIKEY IROINLKCQGIITA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004105; Organic compounds; Organoheterocyclic compounds; Triazines; 1,3,5-triazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094273.txt b/BAFG/MSBNK-BAFG-CSL2311094273.txt index b92be7adf09..1406ace5630 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094273.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094273.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNc1nc(NC(C)(C)C)nc(SC)n1 CH$IUPAC: InChI=1S/C10H19N5S/c1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)16-5/h6H2,1-5H3,(H2,11,12,13,14,15) CH$LINK: CAS 886-50-0 CH$LINK: INCHIKEY IROINLKCQGIITA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004105; Organic compounds; Organoheterocyclic compounds; Triazines; 1,3,5-triazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094274.txt b/BAFG/MSBNK-BAFG-CSL2311094274.txt index 92aabac0900..4d448c6e784 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094274.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094274.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNc1nc(NC(C)(C)C)nc(SC)n1 CH$IUPAC: InChI=1S/C10H19N5S/c1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)16-5/h6H2,1-5H3,(H2,11,12,13,14,15) CH$LINK: CAS 886-50-0 CH$LINK: INCHIKEY IROINLKCQGIITA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004105; Organic compounds; Organoheterocyclic compounds; Triazines; 1,3,5-triazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094275.txt b/BAFG/MSBNK-BAFG-CSL2311094275.txt index 6c0b869928f..946f745b459 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094275.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094275.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNc1nc(NC(C)(C)C)nc(SC)n1 CH$IUPAC: InChI=1S/C10H19N5S/c1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)16-5/h6H2,1-5H3,(H2,11,12,13,14,15) CH$LINK: CAS 886-50-0 CH$LINK: INCHIKEY IROINLKCQGIITA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004105; Organic compounds; Organoheterocyclic compounds; Triazines; 1,3,5-triazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094276.txt b/BAFG/MSBNK-BAFG-CSL2311094276.txt index 39100f42829..dec1e677823 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094276.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094276.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNc1nc(NC(C)(C)C)nc(SC)n1 CH$IUPAC: InChI=1S/C10H19N5S/c1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)16-5/h6H2,1-5H3,(H2,11,12,13,14,15) CH$LINK: CAS 886-50-0 CH$LINK: INCHIKEY IROINLKCQGIITA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004105; Organic compounds; Organoheterocyclic compounds; Triazines; 1,3,5-triazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094277.txt b/BAFG/MSBNK-BAFG-CSL2311094277.txt index ee112e37f61..247d043dbb1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094277.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094277.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNc1nc(NC(C)(C)C)nc(SC)n1 CH$IUPAC: InChI=1S/C10H19N5S/c1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)16-5/h6H2,1-5H3,(H2,11,12,13,14,15) CH$LINK: CAS 886-50-0 CH$LINK: INCHIKEY IROINLKCQGIITA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004105; Organic compounds; Organoheterocyclic compounds; Triazines; 1,3,5-triazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094278.txt b/BAFG/MSBNK-BAFG-CSL2311094278.txt index ed269daf3ad..380c7888d62 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094278.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094278.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNc1nc(NC(C)(C)C)nc(SC)n1 CH$IUPAC: InChI=1S/C10H19N5S/c1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)16-5/h6H2,1-5H3,(H2,11,12,13,14,15) CH$LINK: CAS 886-50-0 CH$LINK: INCHIKEY IROINLKCQGIITA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004105; Organic compounds; Organoheterocyclic compounds; Triazines; 1,3,5-triazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094279.txt b/BAFG/MSBNK-BAFG-CSL2311094279.txt index 863becaf0b7..e9fe30baef5 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094279.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094279.txt @@ -15,6 +15,7 @@ CH$SMILES: Cn1cnc2N(C)C(=O)N(CCCCC(C)=O)C(=O)c12 CH$IUPAC: InChI=1S/C13H18N4O3/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20/h8H,4-7H2,1-3H3 CH$LINK: CAS 6493-05-6 CH$LINK: INCHIKEY BYPFEZZEUUWMEJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109428.txt b/BAFG/MSBNK-BAFG-CSL231109428.txt index ccf9545eae2..0df0a2e3d92 100644 --- a/BAFG/MSBNK-BAFG-CSL231109428.txt +++ b/BAFG/MSBNK-BAFG-CSL231109428.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCCNC(C[N+](C)(Cc1ccccc1)C)=O CH$IUPAC: InChI=1S/C25H44N2O/c1-4-5-6-7-8-9-10-11-12-13-14-18-21-26-25(28)23-27(2,3)22-24-19-16-15-17-20-24/h15-17,19-20H,4-14,18,21-23H2,1-3H3/p+1 CH$LINK: CAS 114801-97-7 CH$LINK: INCHIKEY YULONOFZPCZSJX-UHFFFAOYSA-O +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094280.txt b/BAFG/MSBNK-BAFG-CSL2311094280.txt index fa546de0889..d7eaf23993a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094280.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094280.txt @@ -15,6 +15,7 @@ CH$SMILES: Cn1cnc2N(C)C(=O)N(CCCCC(C)=O)C(=O)c12 CH$IUPAC: InChI=1S/C13H18N4O3/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20/h8H,4-7H2,1-3H3 CH$LINK: CAS 6493-05-6 CH$LINK: INCHIKEY BYPFEZZEUUWMEJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094281.txt b/BAFG/MSBNK-BAFG-CSL2311094281.txt index 2f279528fea..5705d9c7da0 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094281.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094281.txt @@ -15,6 +15,7 @@ CH$SMILES: Cn1cnc2N(C)C(=O)N(CCCCC(C)=O)C(=O)c12 CH$IUPAC: InChI=1S/C13H18N4O3/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20/h8H,4-7H2,1-3H3 CH$LINK: CAS 6493-05-6 CH$LINK: INCHIKEY BYPFEZZEUUWMEJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094282.txt b/BAFG/MSBNK-BAFG-CSL2311094282.txt index 6cb889ac75f..b4cec910bc0 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094282.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094282.txt @@ -15,6 +15,7 @@ CH$SMILES: Cn1cnc2N(C)C(=O)N(CCCCC(C)=O)C(=O)c12 CH$IUPAC: InChI=1S/C13H18N4O3/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20/h8H,4-7H2,1-3H3 CH$LINK: CAS 6493-05-6 CH$LINK: INCHIKEY BYPFEZZEUUWMEJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094283.txt b/BAFG/MSBNK-BAFG-CSL2311094283.txt index 4a01ee6d09f..8c8c19dd0f9 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094283.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094283.txt @@ -15,6 +15,7 @@ CH$SMILES: Cn1cnc2N(C)C(=O)N(CCCCC(C)=O)C(=O)c12 CH$IUPAC: InChI=1S/C13H18N4O3/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20/h8H,4-7H2,1-3H3 CH$LINK: CAS 6493-05-6 CH$LINK: INCHIKEY BYPFEZZEUUWMEJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094284.txt b/BAFG/MSBNK-BAFG-CSL2311094284.txt index d6a1697acf4..60251e6084f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094284.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094284.txt @@ -15,6 +15,7 @@ CH$SMILES: Cn1cnc2N(C)C(=O)N(CCCCC(C)=O)C(=O)c12 CH$IUPAC: InChI=1S/C13H18N4O3/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20/h8H,4-7H2,1-3H3 CH$LINK: CAS 6493-05-6 CH$LINK: INCHIKEY BYPFEZZEUUWMEJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094285.txt b/BAFG/MSBNK-BAFG-CSL2311094285.txt index 20fea33495b..91104815bb8 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094285.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094285.txt @@ -15,6 +15,7 @@ CH$SMILES: Cn1cnc2N(C)C(=O)N(CCCCC(C)=O)C(=O)c12 CH$IUPAC: InChI=1S/C13H18N4O3/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20/h8H,4-7H2,1-3H3 CH$LINK: CAS 6493-05-6 CH$LINK: INCHIKEY BYPFEZZEUUWMEJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094286.txt b/BAFG/MSBNK-BAFG-CSL2311094286.txt index de8f345f802..b98d81d51f3 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094286.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094286.txt @@ -15,6 +15,7 @@ CH$SMILES: Cn1cnc2N(C)C(=O)N(CCCCC(C)=O)C(=O)c12 CH$IUPAC: InChI=1S/C13H18N4O3/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20/h8H,4-7H2,1-3H3 CH$LINK: CAS 6493-05-6 CH$LINK: INCHIKEY BYPFEZZEUUWMEJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094287.txt b/BAFG/MSBNK-BAFG-CSL2311094287.txt index 941a36d450a..f4f6638c3d7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094287.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094287.txt @@ -15,6 +15,7 @@ CH$SMILES: Cn1cnc2N(C)C(=O)N(CCCCC(C)=O)C(=O)c12 CH$IUPAC: InChI=1S/C13H18N4O3/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20/h8H,4-7H2,1-3H3 CH$LINK: CAS 6493-05-6 CH$LINK: INCHIKEY BYPFEZZEUUWMEJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094288.txt b/BAFG/MSBNK-BAFG-CSL2311094288.txt index 6ef470e6e90..77af04e423c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094288.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094288.txt @@ -15,6 +15,7 @@ CH$SMILES: Cn1cnc2N(C)C(=O)N(CCCCC(C)=O)C(=O)c12 CH$IUPAC: InChI=1S/C13H18N4O3/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20/h8H,4-7H2,1-3H3 CH$LINK: CAS 6493-05-6 CH$LINK: INCHIKEY BYPFEZZEUUWMEJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094289.txt b/BAFG/MSBNK-BAFG-CSL2311094289.txt index a44a013d9aa..70427bddfd7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094289.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094289.txt @@ -15,6 +15,7 @@ CH$SMILES: Cn1cnc2N(C)C(=O)N(CCCCC(C)=O)C(=O)c12 CH$IUPAC: InChI=1S/C13H18N4O3/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20/h8H,4-7H2,1-3H3 CH$LINK: CAS 6493-05-6 CH$LINK: INCHIKEY BYPFEZZEUUWMEJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109429.txt b/BAFG/MSBNK-BAFG-CSL231109429.txt index dcf1a6215c8..a207a67524a 100644 --- a/BAFG/MSBNK-BAFG-CSL231109429.txt +++ b/BAFG/MSBNK-BAFG-CSL231109429.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCCNC(C[N+](C)(Cc1ccccc1)C)=O CH$IUPAC: InChI=1S/C25H44N2O/c1-4-5-6-7-8-9-10-11-12-13-14-18-21-26-25(28)23-27(2,3)22-24-19-16-15-17-20-24/h15-17,19-20H,4-14,18,21-23H2,1-3H3/p+1 CH$LINK: CAS 114801-97-7 CH$LINK: INCHIKEY YULONOFZPCZSJX-UHFFFAOYSA-O +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094290.txt b/BAFG/MSBNK-BAFG-CSL2311094290.txt index 030da2c2457..b57859d053c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094290.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094290.txt @@ -15,6 +15,7 @@ CH$SMILES: Cn1cnc2N(C)C(=O)N(CCCCC(C)=O)C(=O)c12 CH$IUPAC: InChI=1S/C13H18N4O3/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20/h8H,4-7H2,1-3H3 CH$LINK: CAS 6493-05-6 CH$LINK: INCHIKEY BYPFEZZEUUWMEJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094291.txt b/BAFG/MSBNK-BAFG-CSL2311094291.txt index fc5a8509d10..38f680fc283 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094291.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094291.txt @@ -15,6 +15,7 @@ CH$SMILES: Cn1cnc2N(C)C(=O)N(CCCCC(C)=O)C(=O)c12 CH$IUPAC: InChI=1S/C13H18N4O3/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20/h8H,4-7H2,1-3H3 CH$LINK: CAS 6493-05-6 CH$LINK: INCHIKEY BYPFEZZEUUWMEJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094292.txt b/BAFG/MSBNK-BAFG-CSL2311094292.txt index 46ee063ba8b..5c406bb78b4 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094292.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094292.txt @@ -15,6 +15,7 @@ CH$SMILES: Cn1cnc2N(C)C(=O)N(CCCCC(C)=O)C(=O)c12 CH$IUPAC: InChI=1S/C13H18N4O3/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20/h8H,4-7H2,1-3H3 CH$LINK: CAS 6493-05-6 CH$LINK: INCHIKEY BYPFEZZEUUWMEJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094293.txt b/BAFG/MSBNK-BAFG-CSL2311094293.txt index 370004b5c5b..0122907a544 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094293.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094293.txt @@ -15,6 +15,7 @@ CH$SMILES: Cn1cnc2N(C)C(=O)N(CCCCC(C)=O)C(=O)c12 CH$IUPAC: InChI=1S/C13H18N4O3/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20/h8H,4-7H2,1-3H3 CH$LINK: CAS 6493-05-6 CH$LINK: INCHIKEY BYPFEZZEUUWMEJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094294.txt b/BAFG/MSBNK-BAFG-CSL2311094294.txt index 85d216d8462..118bf6054a6 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094294.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094294.txt @@ -15,6 +15,7 @@ CH$SMILES: Cn1cnc2N(C)C(=O)N(CCCCC(C)=O)C(=O)c12 CH$IUPAC: InChI=1S/C13H18N4O3/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20/h8H,4-7H2,1-3H3 CH$LINK: CAS 6493-05-6 CH$LINK: INCHIKEY BYPFEZZEUUWMEJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094295.txt b/BAFG/MSBNK-BAFG-CSL2311094295.txt index 7764c7aa4c9..eb88e974f27 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094295.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094295.txt @@ -15,6 +15,7 @@ CH$SMILES: CCSc1sc2ccccc2n1 CH$IUPAC: InChI=1S/C9H9NS2/c1-2-11-9-10-7-5-3-4-6-8(7)12-9/h3-6H,2H2,1H3 CH$LINK: CAS 2757-92-8 CH$LINK: INCHIKEY HKIQFQKRAQSUJI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094296.txt b/BAFG/MSBNK-BAFG-CSL2311094296.txt index aa9be609f21..89d7ca8ff41 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094296.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094296.txt @@ -15,6 +15,7 @@ CH$SMILES: CCSc1sc2ccccc2n1 CH$IUPAC: InChI=1S/C9H9NS2/c1-2-11-9-10-7-5-3-4-6-8(7)12-9/h3-6H,2H2,1H3 CH$LINK: CAS 2757-92-8 CH$LINK: INCHIKEY HKIQFQKRAQSUJI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094297.txt b/BAFG/MSBNK-BAFG-CSL2311094297.txt index 78a27d7bb7b..411d3bad530 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094297.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094297.txt @@ -15,6 +15,7 @@ CH$SMILES: CCSc1sc2ccccc2n1 CH$IUPAC: InChI=1S/C9H9NS2/c1-2-11-9-10-7-5-3-4-6-8(7)12-9/h3-6H,2H2,1H3 CH$LINK: CAS 2757-92-8 CH$LINK: INCHIKEY HKIQFQKRAQSUJI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094298.txt b/BAFG/MSBNK-BAFG-CSL2311094298.txt index ca1207cda18..5a485367d32 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094298.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094298.txt @@ -15,6 +15,7 @@ CH$SMILES: CCSc1sc2ccccc2n1 CH$IUPAC: InChI=1S/C9H9NS2/c1-2-11-9-10-7-5-3-4-6-8(7)12-9/h3-6H,2H2,1H3 CH$LINK: CAS 2757-92-8 CH$LINK: INCHIKEY HKIQFQKRAQSUJI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094299.txt b/BAFG/MSBNK-BAFG-CSL2311094299.txt index 420df36c802..8378208c9ac 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094299.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094299.txt @@ -15,6 +15,7 @@ CH$SMILES: CCSc1sc2ccccc2n1 CH$IUPAC: InChI=1S/C9H9NS2/c1-2-11-9-10-7-5-3-4-6-8(7)12-9/h3-6H,2H2,1H3 CH$LINK: CAS 2757-92-8 CH$LINK: INCHIKEY HKIQFQKRAQSUJI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23110943.txt b/BAFG/MSBNK-BAFG-CSL23110943.txt index 5547c8c2855..cfb2ec3ed2a 100644 --- a/BAFG/MSBNK-BAFG-CSL23110943.txt +++ b/BAFG/MSBNK-BAFG-CSL23110943.txt @@ -15,6 +15,7 @@ CH$SMILES: C[N+](C)(C)Cc1ccc(cc1)C=C CH$IUPAC: InChI=1S/C12H18N/c1-5-11-6-8-12(9-7-11)10-13(2,3)4/h5-9H,1,10H2,2-4H3/q+1 CH$LINK: CAS 46231-82-7 CH$LINK: INCHIKEY WIKAJTNLVCYEQJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109430.txt b/BAFG/MSBNK-BAFG-CSL231109430.txt index efafc944267..4313fd9c11f 100644 --- a/BAFG/MSBNK-BAFG-CSL231109430.txt +++ b/BAFG/MSBNK-BAFG-CSL231109430.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCCNC(C[N+](C)(Cc1ccccc1)C)=O CH$IUPAC: InChI=1S/C25H44N2O/c1-4-5-6-7-8-9-10-11-12-13-14-18-21-26-25(28)23-27(2,3)22-24-19-16-15-17-20-24/h15-17,19-20H,4-14,18,21-23H2,1-3H3/p+1 CH$LINK: CAS 114801-97-7 CH$LINK: INCHIKEY YULONOFZPCZSJX-UHFFFAOYSA-O +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094300.txt b/BAFG/MSBNK-BAFG-CSL2311094300.txt index c541f45d0bf..d8a1684a6e3 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094300.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094300.txt @@ -15,6 +15,7 @@ CH$SMILES: CCSc1sc2ccccc2n1 CH$IUPAC: InChI=1S/C9H9NS2/c1-2-11-9-10-7-5-3-4-6-8(7)12-9/h3-6H,2H2,1H3 CH$LINK: CAS 2757-92-8 CH$LINK: INCHIKEY HKIQFQKRAQSUJI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094301.txt b/BAFG/MSBNK-BAFG-CSL2311094301.txt index 0589ab48ad6..1d9bb204c93 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094301.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094301.txt @@ -15,6 +15,7 @@ CH$SMILES: CCSc1sc2ccccc2n1 CH$IUPAC: InChI=1S/C9H9NS2/c1-2-11-9-10-7-5-3-4-6-8(7)12-9/h3-6H,2H2,1H3 CH$LINK: CAS 2757-92-8 CH$LINK: INCHIKEY HKIQFQKRAQSUJI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094302.txt b/BAFG/MSBNK-BAFG-CSL2311094302.txt index 3ef8f129bf1..b573f524682 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094302.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094302.txt @@ -15,6 +15,7 @@ CH$SMILES: CCSc1sc2ccccc2n1 CH$IUPAC: InChI=1S/C9H9NS2/c1-2-11-9-10-7-5-3-4-6-8(7)12-9/h3-6H,2H2,1H3 CH$LINK: CAS 2757-92-8 CH$LINK: INCHIKEY HKIQFQKRAQSUJI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094303.txt b/BAFG/MSBNK-BAFG-CSL2311094303.txt index 0908bf9f254..c6ea7a68d9f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094303.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094303.txt @@ -15,6 +15,7 @@ CH$SMILES: CCSc1sc2ccccc2n1 CH$IUPAC: InChI=1S/C9H9NS2/c1-2-11-9-10-7-5-3-4-6-8(7)12-9/h3-6H,2H2,1H3 CH$LINK: CAS 2757-92-8 CH$LINK: INCHIKEY HKIQFQKRAQSUJI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094304.txt b/BAFG/MSBNK-BAFG-CSL2311094304.txt index de256dcf5b4..a199fa009eb 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094304.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094304.txt @@ -15,6 +15,7 @@ CH$SMILES: CCSc1sc2ccccc2n1 CH$IUPAC: InChI=1S/C9H9NS2/c1-2-11-9-10-7-5-3-4-6-8(7)12-9/h3-6H,2H2,1H3 CH$LINK: CAS 2757-92-8 CH$LINK: INCHIKEY HKIQFQKRAQSUJI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094305.txt b/BAFG/MSBNK-BAFG-CSL2311094305.txt index ea1cf419190..72bd7b08689 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094305.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094305.txt @@ -15,6 +15,7 @@ CH$SMILES: CCSc1sc2ccccc2n1 CH$IUPAC: InChI=1S/C9H9NS2/c1-2-11-9-10-7-5-3-4-6-8(7)12-9/h3-6H,2H2,1H3 CH$LINK: CAS 2757-92-8 CH$LINK: INCHIKEY HKIQFQKRAQSUJI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094306.txt b/BAFG/MSBNK-BAFG-CSL2311094306.txt index 27ea74a457b..0f99a06f599 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094306.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094306.txt @@ -15,6 +15,7 @@ CH$SMILES: CCSc1sc2ccccc2n1 CH$IUPAC: InChI=1S/C9H9NS2/c1-2-11-9-10-7-5-3-4-6-8(7)12-9/h3-6H,2H2,1H3 CH$LINK: CAS 2757-92-8 CH$LINK: INCHIKEY HKIQFQKRAQSUJI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094307.txt b/BAFG/MSBNK-BAFG-CSL2311094307.txt index d091d2922e0..4141b6b1db2 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094307.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094307.txt @@ -15,6 +15,7 @@ CH$SMILES: CCSc1sc2ccccc2n1 CH$IUPAC: InChI=1S/C9H9NS2/c1-2-11-9-10-7-5-3-4-6-8(7)12-9/h3-6H,2H2,1H3 CH$LINK: CAS 2757-92-8 CH$LINK: INCHIKEY HKIQFQKRAQSUJI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094308.txt b/BAFG/MSBNK-BAFG-CSL2311094308.txt index 69457c3794b..4d7ad662e08 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094308.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094308.txt @@ -15,6 +15,7 @@ CH$SMILES: CCSc1sc2ccccc2n1 CH$IUPAC: InChI=1S/C9H9NS2/c1-2-11-9-10-7-5-3-4-6-8(7)12-9/h3-6H,2H2,1H3 CH$LINK: CAS 2757-92-8 CH$LINK: INCHIKEY HKIQFQKRAQSUJI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094309.txt b/BAFG/MSBNK-BAFG-CSL2311094309.txt index ca9d3ecb817..f2a7d47d9ac 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094309.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094309.txt @@ -15,6 +15,7 @@ CH$SMILES: CCSc1sc2ccccc2n1 CH$IUPAC: InChI=1S/C9H9NS2/c1-2-11-9-10-7-5-3-4-6-8(7)12-9/h3-6H,2H2,1H3 CH$LINK: CAS 2757-92-8 CH$LINK: INCHIKEY HKIQFQKRAQSUJI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109431.txt b/BAFG/MSBNK-BAFG-CSL231109431.txt index 88d6954da25..1d8fbbc8aaf 100644 --- a/BAFG/MSBNK-BAFG-CSL231109431.txt +++ b/BAFG/MSBNK-BAFG-CSL231109431.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCCNC(C[N+](C)(Cc1ccccc1)C)=O CH$IUPAC: InChI=1S/C25H44N2O/c1-4-5-6-7-8-9-10-11-12-13-14-18-21-26-25(28)23-27(2,3)22-24-19-16-15-17-20-24/h15-17,19-20H,4-14,18,21-23H2,1-3H3/p+1 CH$LINK: CAS 114801-97-7 CH$LINK: INCHIKEY YULONOFZPCZSJX-UHFFFAOYSA-O +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094310.txt b/BAFG/MSBNK-BAFG-CSL2311094310.txt index c6a324b875f..c1fdf4bbd83 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094310.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094310.txt @@ -15,6 +15,7 @@ CH$SMILES: CCSc1sc2ccccc2n1 CH$IUPAC: InChI=1S/C9H9NS2/c1-2-11-9-10-7-5-3-4-6-8(7)12-9/h3-6H,2H2,1H3 CH$LINK: CAS 2757-92-8 CH$LINK: INCHIKEY HKIQFQKRAQSUJI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094311.txt b/BAFG/MSBNK-BAFG-CSL2311094311.txt index dd6aacb5b35..55f44c268ee 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094311.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094311.txt @@ -15,6 +15,7 @@ CH$SMILES: C[N+](C)(CCCC1(C2=C(CO1)C=C(C=C2)C#N)C3=CC=C(C=C3)F)[O-] CH$IUPAC: InChI=1S/C20H21FN2O2/c1-23(2,24)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-25-20/h4-9,12H,3,10-11,14H2,1-2H3 CH$LINK: CAS 63284-72-0 CH$LINK: INCHIKEY DIOGFDCEWUUSBQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000014; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylbutylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094312.txt b/BAFG/MSBNK-BAFG-CSL2311094312.txt index 5fc268892bf..b711b1cc4e2 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094312.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094312.txt @@ -15,6 +15,7 @@ CH$SMILES: C[N+](C)(CCCC1(C2=C(CO1)C=C(C=C2)C#N)C3=CC=C(C=C3)F)[O-] CH$IUPAC: InChI=1S/C20H21FN2O2/c1-23(2,24)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-25-20/h4-9,12H,3,10-11,14H2,1-2H3 CH$LINK: CAS 63284-72-0 CH$LINK: INCHIKEY DIOGFDCEWUUSBQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000014; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylbutylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094313.txt b/BAFG/MSBNK-BAFG-CSL2311094313.txt index 25a9ac2eced..587863f0298 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094313.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094313.txt @@ -15,6 +15,7 @@ CH$SMILES: C[N+](C)(CCCC1(C2=C(CO1)C=C(C=C2)C#N)C3=CC=C(C=C3)F)[O-] CH$IUPAC: InChI=1S/C20H21FN2O2/c1-23(2,24)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-25-20/h4-9,12H,3,10-11,14H2,1-2H3 CH$LINK: CAS 63284-72-0 CH$LINK: INCHIKEY DIOGFDCEWUUSBQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000014; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylbutylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094314.txt b/BAFG/MSBNK-BAFG-CSL2311094314.txt index 22b7819ff4a..5e921ca05ad 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094314.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094314.txt @@ -15,6 +15,7 @@ CH$SMILES: C[N+](C)(CCCC1(C2=C(CO1)C=C(C=C2)C#N)C3=CC=C(C=C3)F)[O-] CH$IUPAC: InChI=1S/C20H21FN2O2/c1-23(2,24)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-25-20/h4-9,12H,3,10-11,14H2,1-2H3 CH$LINK: CAS 63284-72-0 CH$LINK: INCHIKEY DIOGFDCEWUUSBQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000014; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylbutylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094315.txt b/BAFG/MSBNK-BAFG-CSL2311094315.txt index 176b29c193a..dd2ae532b02 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094315.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094315.txt @@ -15,6 +15,7 @@ CH$SMILES: C[N+](C)(CCCC1(C2=C(CO1)C=C(C=C2)C#N)C3=CC=C(C=C3)F)[O-] CH$IUPAC: InChI=1S/C20H21FN2O2/c1-23(2,24)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-25-20/h4-9,12H,3,10-11,14H2,1-2H3 CH$LINK: CAS 63284-72-0 CH$LINK: INCHIKEY DIOGFDCEWUUSBQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000014; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylbutylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094316.txt b/BAFG/MSBNK-BAFG-CSL2311094316.txt index 8f95294bc78..e6882c7ebac 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094316.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094316.txt @@ -15,6 +15,7 @@ CH$SMILES: C[N+](C)(CCCC1(C2=C(CO1)C=C(C=C2)C#N)C3=CC=C(C=C3)F)[O-] CH$IUPAC: InChI=1S/C20H21FN2O2/c1-23(2,24)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-25-20/h4-9,12H,3,10-11,14H2,1-2H3 CH$LINK: CAS 63284-72-0 CH$LINK: INCHIKEY DIOGFDCEWUUSBQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000014; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylbutylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094317.txt b/BAFG/MSBNK-BAFG-CSL2311094317.txt index 663f1371092..2e846b219b2 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094317.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094317.txt @@ -15,6 +15,7 @@ CH$SMILES: C[N+](C)(CCCC1(C2=C(CO1)C=C(C=C2)C#N)C3=CC=C(C=C3)F)[O-] CH$IUPAC: InChI=1S/C20H21FN2O2/c1-23(2,24)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-25-20/h4-9,12H,3,10-11,14H2,1-2H3 CH$LINK: CAS 63284-72-0 CH$LINK: INCHIKEY DIOGFDCEWUUSBQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000014; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylbutylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094318.txt b/BAFG/MSBNK-BAFG-CSL2311094318.txt index 02c40628bb6..61375cdc244 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094318.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094318.txt @@ -15,6 +15,7 @@ CH$SMILES: C[N+](C)(CCCC1(C2=C(CO1)C=C(C=C2)C#N)C3=CC=C(C=C3)F)[O-] CH$IUPAC: InChI=1S/C20H21FN2O2/c1-23(2,24)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-25-20/h4-9,12H,3,10-11,14H2,1-2H3 CH$LINK: CAS 63284-72-0 CH$LINK: INCHIKEY DIOGFDCEWUUSBQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000014; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylbutylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094319.txt b/BAFG/MSBNK-BAFG-CSL2311094319.txt index 8ec1ace1db0..0b93331e545 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094319.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094319.txt @@ -15,6 +15,7 @@ CH$SMILES: C[N+](C)(CCCC1(C2=C(CO1)C=C(C=C2)C#N)C3=CC=C(C=C3)F)[O-] CH$IUPAC: InChI=1S/C20H21FN2O2/c1-23(2,24)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-25-20/h4-9,12H,3,10-11,14H2,1-2H3 CH$LINK: CAS 63284-72-0 CH$LINK: INCHIKEY DIOGFDCEWUUSBQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000014; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylbutylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109432.txt b/BAFG/MSBNK-BAFG-CSL231109432.txt index 931503d0298..4a6951b311c 100644 --- a/BAFG/MSBNK-BAFG-CSL231109432.txt +++ b/BAFG/MSBNK-BAFG-CSL231109432.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCCNC(C[N+](C)(Cc1ccccc1)C)=O CH$IUPAC: InChI=1S/C25H44N2O/c1-4-5-6-7-8-9-10-11-12-13-14-18-21-26-25(28)23-27(2,3)22-24-19-16-15-17-20-24/h15-17,19-20H,4-14,18,21-23H2,1-3H3/p+1 CH$LINK: CAS 114801-97-7 CH$LINK: INCHIKEY YULONOFZPCZSJX-UHFFFAOYSA-O +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094320.txt b/BAFG/MSBNK-BAFG-CSL2311094320.txt index 4f4599ba518..adef56e2aac 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094320.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094320.txt @@ -15,6 +15,7 @@ CH$SMILES: C[N+](C)(CCCC1(C2=C(CO1)C=C(C=C2)C#N)C3=CC=C(C=C3)F)[O-] CH$IUPAC: InChI=1S/C20H21FN2O2/c1-23(2,24)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-25-20/h4-9,12H,3,10-11,14H2,1-2H3 CH$LINK: CAS 63284-72-0 CH$LINK: INCHIKEY DIOGFDCEWUUSBQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000014; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylbutylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094321.txt b/BAFG/MSBNK-BAFG-CSL2311094321.txt index ab734cfcc86..6609f51786e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094321.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094321.txt @@ -15,6 +15,7 @@ CH$SMILES: C[N+](C)(CCCC1(C2=C(CO1)C=C(C=C2)C#N)C3=CC=C(C=C3)F)[O-] CH$IUPAC: InChI=1S/C20H21FN2O2/c1-23(2,24)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-25-20/h4-9,12H,3,10-11,14H2,1-2H3 CH$LINK: CAS 63284-72-0 CH$LINK: INCHIKEY DIOGFDCEWUUSBQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000014; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylbutylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094322.txt b/BAFG/MSBNK-BAFG-CSL2311094322.txt index 05ea84abd39..49f0646f044 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094322.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094322.txt @@ -15,6 +15,7 @@ CH$SMILES: C[N+](C)(CCCC1(C2=C(CO1)C=C(C=C2)C#N)C3=CC=C(C=C3)F)[O-] CH$IUPAC: InChI=1S/C20H21FN2O2/c1-23(2,24)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-25-20/h4-9,12H,3,10-11,14H2,1-2H3 CH$LINK: CAS 63284-72-0 CH$LINK: INCHIKEY DIOGFDCEWUUSBQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000014; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylbutylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094323.txt b/BAFG/MSBNK-BAFG-CSL2311094323.txt index 32195f14840..9b9c3971c8f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094323.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094323.txt @@ -15,6 +15,7 @@ CH$SMILES: C[N+](C)(CCCC1(C2=C(CO1)C=C(C=C2)C#N)C3=CC=C(C=C3)F)[O-] CH$IUPAC: InChI=1S/C20H21FN2O2/c1-23(2,24)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-25-20/h4-9,12H,3,10-11,14H2,1-2H3 CH$LINK: CAS 63284-72-0 CH$LINK: INCHIKEY DIOGFDCEWUUSBQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000014; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylbutylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094324.txt b/BAFG/MSBNK-BAFG-CSL2311094324.txt index fd2f0ceb550..ae6c27be4dd 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094324.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094324.txt @@ -15,6 +15,7 @@ CH$SMILES: C[N+](C)(CCCC1(C2=C(CO1)C=C(C=C2)C#N)C3=CC=C(C=C3)F)[O-] CH$IUPAC: InChI=1S/C20H21FN2O2/c1-23(2,24)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-25-20/h4-9,12H,3,10-11,14H2,1-2H3 CH$LINK: CAS 63284-72-0 CH$LINK: INCHIKEY DIOGFDCEWUUSBQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000014; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylbutylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094325.txt b/BAFG/MSBNK-BAFG-CSL2311094325.txt index 0b60a035d34..2238ab63669 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094325.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094325.txt @@ -15,6 +15,7 @@ CH$SMILES: C[N+](C)(CCCC1(C2=C(CO1)C=C(C=C2)C#N)C3=CC=C(C=C3)F)[O-] CH$IUPAC: InChI=1S/C20H21FN2O2/c1-23(2,24)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-25-20/h4-9,12H,3,10-11,14H2,1-2H3 CH$LINK: CAS 63284-72-0 CH$LINK: INCHIKEY DIOGFDCEWUUSBQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000014; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylbutylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094326.txt b/BAFG/MSBNK-BAFG-CSL2311094326.txt index 612c6196215..2cfa4cf7bf8 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094326.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094326.txt @@ -15,6 +15,7 @@ CH$SMILES: C[N+](C)(CCCC1(C2=C(CO1)C=C(C=C2)C#N)C3=CC=C(C=C3)F)[O-] CH$IUPAC: InChI=1S/C20H21FN2O2/c1-23(2,24)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-25-20/h4-9,12H,3,10-11,14H2,1-2H3 CH$LINK: CAS 63284-72-0 CH$LINK: INCHIKEY DIOGFDCEWUUSBQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000014; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylbutylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094327.txt b/BAFG/MSBNK-BAFG-CSL2311094327.txt index abae6001755..12ffd742b90 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094327.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094327.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCc1nc(c(n1Cc2ccc(cc2)c3ccccc3c4n[nH]nn4)CO)Cl CH$IUPAC: InChI=1S/C22H23ClN6O/c1-2-3-8-20-24-21(23)19(14-30)29(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-25-27-28-26-22/h4-7,9-12,30H,2-3,8,13-14H2,1H3,(H,25,26,27,28) CH$LINK: CAS 114798-26-4 CH$LINK: INCHIKEY PSIFNNKUMBGKDQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094328.txt b/BAFG/MSBNK-BAFG-CSL2311094328.txt index 938757510e3..7b15a1f98e8 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094328.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094328.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCc1nc(c(n1Cc2ccc(cc2)c3ccccc3c4n[nH]nn4)CO)Cl CH$IUPAC: InChI=1S/C22H23ClN6O/c1-2-3-8-20-24-21(23)19(14-30)29(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-25-27-28-26-22/h4-7,9-12,30H,2-3,8,13-14H2,1H3,(H,25,26,27,28) CH$LINK: CAS 114798-26-4 CH$LINK: INCHIKEY PSIFNNKUMBGKDQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094329.txt b/BAFG/MSBNK-BAFG-CSL2311094329.txt index f7781b1aca0..2e61e6cc11c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094329.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094329.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCc1nc(c(n1Cc2ccc(cc2)c3ccccc3c4n[nH]nn4)CO)Cl CH$IUPAC: InChI=1S/C22H23ClN6O/c1-2-3-8-20-24-21(23)19(14-30)29(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-25-27-28-26-22/h4-7,9-12,30H,2-3,8,13-14H2,1H3,(H,25,26,27,28) CH$LINK: CAS 114798-26-4 CH$LINK: INCHIKEY PSIFNNKUMBGKDQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109433.txt b/BAFG/MSBNK-BAFG-CSL231109433.txt index e2f27787639..dff49e1629f 100644 --- a/BAFG/MSBNK-BAFG-CSL231109433.txt +++ b/BAFG/MSBNK-BAFG-CSL231109433.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCCNC(C[N+](C)(Cc1ccccc1)C)=O CH$IUPAC: InChI=1S/C25H44N2O/c1-4-5-6-7-8-9-10-11-12-13-14-18-21-26-25(28)23-27(2,3)22-24-19-16-15-17-20-24/h15-17,19-20H,4-14,18,21-23H2,1-3H3/p+1 CH$LINK: CAS 114801-97-7 CH$LINK: INCHIKEY YULONOFZPCZSJX-UHFFFAOYSA-O +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094330.txt b/BAFG/MSBNK-BAFG-CSL2311094330.txt index d1c8cc90afe..a0240d885c8 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094330.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094330.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCc1nc(c(n1Cc2ccc(cc2)c3ccccc3c4n[nH]nn4)CO)Cl CH$IUPAC: InChI=1S/C22H23ClN6O/c1-2-3-8-20-24-21(23)19(14-30)29(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-25-27-28-26-22/h4-7,9-12,30H,2-3,8,13-14H2,1H3,(H,25,26,27,28) CH$LINK: CAS 114798-26-4 CH$LINK: INCHIKEY PSIFNNKUMBGKDQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094331.txt b/BAFG/MSBNK-BAFG-CSL2311094331.txt index 28163451ac2..91d8f59bb6a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094331.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094331.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCc1nc(c(n1Cc2ccc(cc2)c3ccccc3c4n[nH]nn4)CO)Cl CH$IUPAC: InChI=1S/C22H23ClN6O/c1-2-3-8-20-24-21(23)19(14-30)29(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-25-27-28-26-22/h4-7,9-12,30H,2-3,8,13-14H2,1H3,(H,25,26,27,28) CH$LINK: CAS 114798-26-4 CH$LINK: INCHIKEY PSIFNNKUMBGKDQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094332.txt b/BAFG/MSBNK-BAFG-CSL2311094332.txt index afe8e14d25d..7792c238306 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094332.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094332.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCc1nc(c(n1Cc2ccc(cc2)c3ccccc3c4n[nH]nn4)CO)Cl CH$IUPAC: InChI=1S/C22H23ClN6O/c1-2-3-8-20-24-21(23)19(14-30)29(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-25-27-28-26-22/h4-7,9-12,30H,2-3,8,13-14H2,1H3,(H,25,26,27,28) CH$LINK: CAS 114798-26-4 CH$LINK: INCHIKEY PSIFNNKUMBGKDQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094333.txt b/BAFG/MSBNK-BAFG-CSL2311094333.txt index 5436c31359f..c7852c0098d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094333.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094333.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCc1nc(c(n1Cc2ccc(cc2)c3ccccc3c4n[nH]nn4)CO)Cl CH$IUPAC: InChI=1S/C22H23ClN6O/c1-2-3-8-20-24-21(23)19(14-30)29(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-25-27-28-26-22/h4-7,9-12,30H,2-3,8,13-14H2,1H3,(H,25,26,27,28) CH$LINK: CAS 114798-26-4 CH$LINK: INCHIKEY PSIFNNKUMBGKDQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094334.txt b/BAFG/MSBNK-BAFG-CSL2311094334.txt index b4391ed8f85..96a2d132f8a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094334.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094334.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCc1nc(c(n1Cc2ccc(cc2)c3ccccc3c4n[nH]nn4)CO)Cl CH$IUPAC: InChI=1S/C22H23ClN6O/c1-2-3-8-20-24-21(23)19(14-30)29(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-25-27-28-26-22/h4-7,9-12,30H,2-3,8,13-14H2,1H3,(H,25,26,27,28) CH$LINK: CAS 114798-26-4 CH$LINK: INCHIKEY PSIFNNKUMBGKDQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094335.txt b/BAFG/MSBNK-BAFG-CSL2311094335.txt index aa8d07015f9..5d4f9a41b52 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094335.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094335.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCc1nc(c(n1Cc2ccc(cc2)c3ccccc3c4n[nH]nn4)CO)Cl CH$IUPAC: InChI=1S/C22H23ClN6O/c1-2-3-8-20-24-21(23)19(14-30)29(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-25-27-28-26-22/h4-7,9-12,30H,2-3,8,13-14H2,1H3,(H,25,26,27,28) CH$LINK: CAS 114798-26-4 CH$LINK: INCHIKEY PSIFNNKUMBGKDQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094336.txt b/BAFG/MSBNK-BAFG-CSL2311094336.txt index b08c11e0409..93df55fdee1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094336.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094336.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCc1nc(c(n1Cc2ccc(cc2)c3ccccc3c4n[nH]nn4)CO)Cl CH$IUPAC: InChI=1S/C22H23ClN6O/c1-2-3-8-20-24-21(23)19(14-30)29(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-25-27-28-26-22/h4-7,9-12,30H,2-3,8,13-14H2,1H3,(H,25,26,27,28) CH$LINK: CAS 114798-26-4 CH$LINK: INCHIKEY PSIFNNKUMBGKDQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094337.txt b/BAFG/MSBNK-BAFG-CSL2311094337.txt index a05e7917eab..cbcb8f4ef3a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094337.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094337.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCc1nc(c(n1Cc2ccc(cc2)c3ccccc3c4n[nH]nn4)CO)Cl CH$IUPAC: InChI=1S/C22H23ClN6O/c1-2-3-8-20-24-21(23)19(14-30)29(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-25-27-28-26-22/h4-7,9-12,30H,2-3,8,13-14H2,1H3,(H,25,26,27,28) CH$LINK: CAS 114798-26-4 CH$LINK: INCHIKEY PSIFNNKUMBGKDQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094338.txt b/BAFG/MSBNK-BAFG-CSL2311094338.txt index 07d3fedb59e..99d8f0e5e3c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094338.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094338.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCc1nc(c(n1Cc2ccc(cc2)c3ccccc3c4n[nH]nn4)CO)Cl CH$IUPAC: InChI=1S/C22H23ClN6O/c1-2-3-8-20-24-21(23)19(14-30)29(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-25-27-28-26-22/h4-7,9-12,30H,2-3,8,13-14H2,1H3,(H,25,26,27,28) CH$LINK: CAS 114798-26-4 CH$LINK: INCHIKEY PSIFNNKUMBGKDQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094339.txt b/BAFG/MSBNK-BAFG-CSL2311094339.txt index 237543c5f17..5242541e8d1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094339.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094339.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCc1nc(c(n1Cc2ccc(cc2)c3ccccc3c4n[nH]nn4)CO)Cl CH$IUPAC: InChI=1S/C22H23ClN6O/c1-2-3-8-20-24-21(23)19(14-30)29(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-25-27-28-26-22/h4-7,9-12,30H,2-3,8,13-14H2,1H3,(H,25,26,27,28) CH$LINK: CAS 114798-26-4 CH$LINK: INCHIKEY PSIFNNKUMBGKDQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109434.txt b/BAFG/MSBNK-BAFG-CSL231109434.txt index e1b97f13958..d52b5787d3b 100644 --- a/BAFG/MSBNK-BAFG-CSL231109434.txt +++ b/BAFG/MSBNK-BAFG-CSL231109434.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCCNC(C[N+](C)(Cc1ccccc1)C)=O CH$IUPAC: InChI=1S/C25H44N2O/c1-4-5-6-7-8-9-10-11-12-13-14-18-21-26-25(28)23-27(2,3)22-24-19-16-15-17-20-24/h15-17,19-20H,4-14,18,21-23H2,1-3H3/p+1 CH$LINK: CAS 114801-97-7 CH$LINK: INCHIKEY YULONOFZPCZSJX-UHFFFAOYSA-O +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094340.txt b/BAFG/MSBNK-BAFG-CSL2311094340.txt index ca9c78998c7..61622222aa1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094340.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094340.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCc1nc(c(n1Cc2ccc(cc2)c3ccccc3c4n[nH]nn4)CO)Cl CH$IUPAC: InChI=1S/C22H23ClN6O/c1-2-3-8-20-24-21(23)19(14-30)29(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-25-27-28-26-22/h4-7,9-12,30H,2-3,8,13-14H2,1H3,(H,25,26,27,28) CH$LINK: CAS 114798-26-4 CH$LINK: INCHIKEY PSIFNNKUMBGKDQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094341.txt b/BAFG/MSBNK-BAFG-CSL2311094341.txt index 0c51a059627..3004f64bdc4 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094341.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094341.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCc1nc(c(n1Cc2ccc(cc2)c3ccccc3c4n[nH]nn4)CO)Cl CH$IUPAC: InChI=1S/C22H23ClN6O/c1-2-3-8-20-24-21(23)19(14-30)29(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-25-27-28-26-22/h4-7,9-12,30H,2-3,8,13-14H2,1H3,(H,25,26,27,28) CH$LINK: CAS 114798-26-4 CH$LINK: INCHIKEY PSIFNNKUMBGKDQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094342.txt b/BAFG/MSBNK-BAFG-CSL2311094342.txt index 21a9eea4198..51593fd2c7e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094342.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094342.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCc1nc(c(n1Cc2ccc(cc2)c3ccccc3c4n[nH]nn4)CO)Cl CH$IUPAC: InChI=1S/C22H23ClN6O/c1-2-3-8-20-24-21(23)19(14-30)29(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-25-27-28-26-22/h4-7,9-12,30H,2-3,8,13-14H2,1H3,(H,25,26,27,28) CH$LINK: CAS 114798-26-4 CH$LINK: INCHIKEY PSIFNNKUMBGKDQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094343.txt b/BAFG/MSBNK-BAFG-CSL2311094343.txt index f3ff8935cb2..01d5d6e952f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094343.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094343.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc(c(O)c1)C(=O)c2ccc(OC)cc2O CH$IUPAC: InChI=1S/C15H14O5/c1-19-9-3-5-11(13(16)7-9)15(18)12-6-4-10(20-2)8-14(12)17/h3-8,16-17H,1-2H3 CH$LINK: CAS 131-54-4 CH$LINK: INCHIKEY SODJJEXAWOSSON-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094344.txt b/BAFG/MSBNK-BAFG-CSL2311094344.txt index ef84fecc889..686e1817d96 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094344.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094344.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc(c(O)c1)C(=O)c2ccc(OC)cc2O CH$IUPAC: InChI=1S/C15H14O5/c1-19-9-3-5-11(13(16)7-9)15(18)12-6-4-10(20-2)8-14(12)17/h3-8,16-17H,1-2H3 CH$LINK: CAS 131-54-4 CH$LINK: INCHIKEY SODJJEXAWOSSON-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094345.txt b/BAFG/MSBNK-BAFG-CSL2311094345.txt index c32ac1a7ae3..bc811adb49c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094345.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094345.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc(c(O)c1)C(=O)c2ccc(OC)cc2O CH$IUPAC: InChI=1S/C15H14O5/c1-19-9-3-5-11(13(16)7-9)15(18)12-6-4-10(20-2)8-14(12)17/h3-8,16-17H,1-2H3 CH$LINK: CAS 131-54-4 CH$LINK: INCHIKEY SODJJEXAWOSSON-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094346.txt b/BAFG/MSBNK-BAFG-CSL2311094346.txt index 69c2cdbae85..332f7350514 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094346.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094346.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc(c(O)c1)C(=O)c2ccc(OC)cc2O CH$IUPAC: InChI=1S/C15H14O5/c1-19-9-3-5-11(13(16)7-9)15(18)12-6-4-10(20-2)8-14(12)17/h3-8,16-17H,1-2H3 CH$LINK: CAS 131-54-4 CH$LINK: INCHIKEY SODJJEXAWOSSON-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094347.txt b/BAFG/MSBNK-BAFG-CSL2311094347.txt index be24b7c1a15..040b84e5bee 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094347.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094347.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc(c(O)c1)C(=O)c2ccc(OC)cc2O CH$IUPAC: InChI=1S/C15H14O5/c1-19-9-3-5-11(13(16)7-9)15(18)12-6-4-10(20-2)8-14(12)17/h3-8,16-17H,1-2H3 CH$LINK: CAS 131-54-4 CH$LINK: INCHIKEY SODJJEXAWOSSON-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094348.txt b/BAFG/MSBNK-BAFG-CSL2311094348.txt index ed807c5d0ca..9df3f6bcf4a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094348.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094348.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc(c(O)c1)C(=O)c2ccc(OC)cc2O CH$IUPAC: InChI=1S/C15H14O5/c1-19-9-3-5-11(13(16)7-9)15(18)12-6-4-10(20-2)8-14(12)17/h3-8,16-17H,1-2H3 CH$LINK: CAS 131-54-4 CH$LINK: INCHIKEY SODJJEXAWOSSON-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094349.txt b/BAFG/MSBNK-BAFG-CSL2311094349.txt index 21576e38943..43996358ed3 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094349.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094349.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc(c(O)c1)C(=O)c2ccc(OC)cc2O CH$IUPAC: InChI=1S/C15H14O5/c1-19-9-3-5-11(13(16)7-9)15(18)12-6-4-10(20-2)8-14(12)17/h3-8,16-17H,1-2H3 CH$LINK: CAS 131-54-4 CH$LINK: INCHIKEY SODJJEXAWOSSON-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109435.txt b/BAFG/MSBNK-BAFG-CSL231109435.txt index a1b1a9ff470..8454ac83d25 100644 --- a/BAFG/MSBNK-BAFG-CSL231109435.txt +++ b/BAFG/MSBNK-BAFG-CSL231109435.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCCNC(C[N+](C)(Cc1ccccc1)C)=O CH$IUPAC: InChI=1S/C25H44N2O/c1-4-5-6-7-8-9-10-11-12-13-14-18-21-26-25(28)23-27(2,3)22-24-19-16-15-17-20-24/h15-17,19-20H,4-14,18,21-23H2,1-3H3/p+1 CH$LINK: CAS 114801-97-7 CH$LINK: INCHIKEY YULONOFZPCZSJX-UHFFFAOYSA-O +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094350.txt b/BAFG/MSBNK-BAFG-CSL2311094350.txt index 666d22f9d4f..031f9e77ae7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094350.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094350.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc(c(O)c1)C(=O)c2ccc(OC)cc2O CH$IUPAC: InChI=1S/C15H14O5/c1-19-9-3-5-11(13(16)7-9)15(18)12-6-4-10(20-2)8-14(12)17/h3-8,16-17H,1-2H3 CH$LINK: CAS 131-54-4 CH$LINK: INCHIKEY SODJJEXAWOSSON-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094351.txt b/BAFG/MSBNK-BAFG-CSL2311094351.txt index 90948241c81..ee75864a8fb 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094351.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094351.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc(c(O)c1)C(=O)c2ccc(OC)cc2O CH$IUPAC: InChI=1S/C15H14O5/c1-19-9-3-5-11(13(16)7-9)15(18)12-6-4-10(20-2)8-14(12)17/h3-8,16-17H,1-2H3 CH$LINK: CAS 131-54-4 CH$LINK: INCHIKEY SODJJEXAWOSSON-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094352.txt b/BAFG/MSBNK-BAFG-CSL2311094352.txt index 3c2d93f1d81..63ec5ca5cef 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094352.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094352.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc(c(O)c1)C(=O)c2ccc(OC)cc2O CH$IUPAC: InChI=1S/C15H14O5/c1-19-9-3-5-11(13(16)7-9)15(18)12-6-4-10(20-2)8-14(12)17/h3-8,16-17H,1-2H3 CH$LINK: CAS 131-54-4 CH$LINK: INCHIKEY SODJJEXAWOSSON-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094353.txt b/BAFG/MSBNK-BAFG-CSL2311094353.txt index 15b8ec92d53..5c2e525b585 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094353.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094353.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc(c(O)c1)C(=O)c2ccc(OC)cc2O CH$IUPAC: InChI=1S/C15H14O5/c1-19-9-3-5-11(13(16)7-9)15(18)12-6-4-10(20-2)8-14(12)17/h3-8,16-17H,1-2H3 CH$LINK: CAS 131-54-4 CH$LINK: INCHIKEY SODJJEXAWOSSON-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094354.txt b/BAFG/MSBNK-BAFG-CSL2311094354.txt index 1801b4608ff..98d19da34ed 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094354.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094354.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc(c(O)c1)C(=O)c2ccc(OC)cc2O CH$IUPAC: InChI=1S/C15H14O5/c1-19-9-3-5-11(13(16)7-9)15(18)12-6-4-10(20-2)8-14(12)17/h3-8,16-17H,1-2H3 CH$LINK: CAS 131-54-4 CH$LINK: INCHIKEY SODJJEXAWOSSON-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094355.txt b/BAFG/MSBNK-BAFG-CSL2311094355.txt index 6ab055200f9..b3b7ffef595 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094355.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094355.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc(c(O)c1)C(=O)c2ccc(OC)cc2O CH$IUPAC: InChI=1S/C15H14O5/c1-19-9-3-5-11(13(16)7-9)15(18)12-6-4-10(20-2)8-14(12)17/h3-8,16-17H,1-2H3 CH$LINK: CAS 131-54-4 CH$LINK: INCHIKEY SODJJEXAWOSSON-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094356.txt b/BAFG/MSBNK-BAFG-CSL2311094356.txt index 93424fee461..96f4bb63182 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094356.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094356.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc(c(O)c1)C(=O)c2ccc(OC)cc2O CH$IUPAC: InChI=1S/C15H14O5/c1-19-9-3-5-11(13(16)7-9)15(18)12-6-4-10(20-2)8-14(12)17/h3-8,16-17H,1-2H3 CH$LINK: CAS 131-54-4 CH$LINK: INCHIKEY SODJJEXAWOSSON-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094357.txt b/BAFG/MSBNK-BAFG-CSL2311094357.txt index e6a4c242e78..ea6b583b079 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094357.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094357.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc(c(O)c1)C(=O)c2ccc(OC)cc2O CH$IUPAC: InChI=1S/C15H14O5/c1-19-9-3-5-11(13(16)7-9)15(18)12-6-4-10(20-2)8-14(12)17/h3-8,16-17H,1-2H3 CH$LINK: CAS 131-54-4 CH$LINK: INCHIKEY SODJJEXAWOSSON-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094358.txt b/BAFG/MSBNK-BAFG-CSL2311094358.txt index 922233ec6e0..c6c3d623fa1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094358.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094358.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc(c(O)c1)C(=O)c2ccc(OC)cc2O CH$IUPAC: InChI=1S/C15H14O5/c1-19-9-3-5-11(13(16)7-9)15(18)12-6-4-10(20-2)8-14(12)17/h3-8,16-17H,1-2H3 CH$LINK: CAS 131-54-4 CH$LINK: INCHIKEY SODJJEXAWOSSON-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094359.txt b/BAFG/MSBNK-BAFG-CSL2311094359.txt index f93ece6115b..4ffaec0acd0 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094359.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094359.txt @@ -15,6 +15,7 @@ CH$SMILES: CN[C@H]1CC[C@H](c2c1cccc2)c3ccc(c(c3)Cl)Cl CH$IUPAC: InChI=1S/C17H17Cl2N/c1-20-17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(18)16(19)10-11/h2-6,8,10,12,17,20H,7,9H2,1H3/t12-,17-/m0/s1 CH$LINK: CAS 79617-96-2 CH$LINK: INCHIKEY VGKDLMBJGBXTGI-SJCJKPOMSA-N +CH$LINK: ChemOnt CHEMONTID:0000049; Organic compounds; Benzenoids; Tetralins; Tametralines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109436.txt b/BAFG/MSBNK-BAFG-CSL231109436.txt index e6fa8da8fd9..7449bbc16cb 100644 --- a/BAFG/MSBNK-BAFG-CSL231109436.txt +++ b/BAFG/MSBNK-BAFG-CSL231109436.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCCNC(C[N+](C)(Cc1ccccc1)C)=O CH$IUPAC: InChI=1S/C25H44N2O/c1-4-5-6-7-8-9-10-11-12-13-14-18-21-26-25(28)23-27(2,3)22-24-19-16-15-17-20-24/h15-17,19-20H,4-14,18,21-23H2,1-3H3/p+1 CH$LINK: CAS 114801-97-7 CH$LINK: INCHIKEY YULONOFZPCZSJX-UHFFFAOYSA-O +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094360.txt b/BAFG/MSBNK-BAFG-CSL2311094360.txt index f046937d544..235b03e7730 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094360.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094360.txt @@ -15,6 +15,7 @@ CH$SMILES: CN[C@H]1CC[C@H](c2c1cccc2)c3ccc(c(c3)Cl)Cl CH$IUPAC: InChI=1S/C17H17Cl2N/c1-20-17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(18)16(19)10-11/h2-6,8,10,12,17,20H,7,9H2,1H3/t12-,17-/m0/s1 CH$LINK: CAS 79617-96-2 CH$LINK: INCHIKEY VGKDLMBJGBXTGI-SJCJKPOMSA-N +CH$LINK: ChemOnt CHEMONTID:0000049; Organic compounds; Benzenoids; Tetralins; Tametralines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094361.txt b/BAFG/MSBNK-BAFG-CSL2311094361.txt index dabea06785b..e2693407604 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094361.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094361.txt @@ -15,6 +15,7 @@ CH$SMILES: CN[C@H]1CC[C@H](c2c1cccc2)c3ccc(c(c3)Cl)Cl CH$IUPAC: InChI=1S/C17H17Cl2N/c1-20-17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(18)16(19)10-11/h2-6,8,10,12,17,20H,7,9H2,1H3/t12-,17-/m0/s1 CH$LINK: CAS 79617-96-2 CH$LINK: INCHIKEY VGKDLMBJGBXTGI-SJCJKPOMSA-N +CH$LINK: ChemOnt CHEMONTID:0000049; Organic compounds; Benzenoids; Tetralins; Tametralines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094362.txt b/BAFG/MSBNK-BAFG-CSL2311094362.txt index bd57ad5ba85..bcd3fc37425 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094362.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094362.txt @@ -15,6 +15,7 @@ CH$SMILES: CN[C@H]1CC[C@H](c2c1cccc2)c3ccc(c(c3)Cl)Cl CH$IUPAC: InChI=1S/C17H17Cl2N/c1-20-17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(18)16(19)10-11/h2-6,8,10,12,17,20H,7,9H2,1H3/t12-,17-/m0/s1 CH$LINK: CAS 79617-96-2 CH$LINK: INCHIKEY VGKDLMBJGBXTGI-SJCJKPOMSA-N +CH$LINK: ChemOnt CHEMONTID:0000049; Organic compounds; Benzenoids; Tetralins; Tametralines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094363.txt b/BAFG/MSBNK-BAFG-CSL2311094363.txt index 83239e45bee..1b192dea6ff 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094363.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094363.txt @@ -15,6 +15,7 @@ CH$SMILES: CN[C@H]1CC[C@H](c2c1cccc2)c3ccc(c(c3)Cl)Cl CH$IUPAC: InChI=1S/C17H17Cl2N/c1-20-17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(18)16(19)10-11/h2-6,8,10,12,17,20H,7,9H2,1H3/t12-,17-/m0/s1 CH$LINK: CAS 79617-96-2 CH$LINK: INCHIKEY VGKDLMBJGBXTGI-SJCJKPOMSA-N +CH$LINK: ChemOnt CHEMONTID:0000049; Organic compounds; Benzenoids; Tetralins; Tametralines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094364.txt b/BAFG/MSBNK-BAFG-CSL2311094364.txt index e9cd3bf2b84..18fe2e41cd6 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094364.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094364.txt @@ -15,6 +15,7 @@ CH$SMILES: CN[C@H]1CC[C@H](c2c1cccc2)c3ccc(c(c3)Cl)Cl CH$IUPAC: InChI=1S/C17H17Cl2N/c1-20-17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(18)16(19)10-11/h2-6,8,10,12,17,20H,7,9H2,1H3/t12-,17-/m0/s1 CH$LINK: CAS 79617-96-2 CH$LINK: INCHIKEY VGKDLMBJGBXTGI-SJCJKPOMSA-N +CH$LINK: ChemOnt CHEMONTID:0000049; Organic compounds; Benzenoids; Tetralins; Tametralines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094365.txt b/BAFG/MSBNK-BAFG-CSL2311094365.txt index de5056b28e8..dad2ee69051 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094365.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094365.txt @@ -15,6 +15,7 @@ CH$SMILES: CN[C@H]1CC[C@H](c2c1cccc2)c3ccc(c(c3)Cl)Cl CH$IUPAC: InChI=1S/C17H17Cl2N/c1-20-17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(18)16(19)10-11/h2-6,8,10,12,17,20H,7,9H2,1H3/t12-,17-/m0/s1 CH$LINK: CAS 79617-96-2 CH$LINK: INCHIKEY VGKDLMBJGBXTGI-SJCJKPOMSA-N +CH$LINK: ChemOnt CHEMONTID:0000049; Organic compounds; Benzenoids; Tetralins; Tametralines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094366.txt b/BAFG/MSBNK-BAFG-CSL2311094366.txt index 78acd2bd71c..d937038302a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094366.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094366.txt @@ -15,6 +15,7 @@ CH$SMILES: CN[C@H]1CC[C@H](c2c1cccc2)c3ccc(c(c3)Cl)Cl CH$IUPAC: InChI=1S/C17H17Cl2N/c1-20-17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(18)16(19)10-11/h2-6,8,10,12,17,20H,7,9H2,1H3/t12-,17-/m0/s1 CH$LINK: CAS 79617-96-2 CH$LINK: INCHIKEY VGKDLMBJGBXTGI-SJCJKPOMSA-N +CH$LINK: ChemOnt CHEMONTID:0000049; Organic compounds; Benzenoids; Tetralins; Tametralines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094367.txt b/BAFG/MSBNK-BAFG-CSL2311094367.txt index 4c018475dee..46b8f2152cd 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094367.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094367.txt @@ -15,6 +15,7 @@ CH$SMILES: CN[C@H]1CC[C@H](c2c1cccc2)c3ccc(c(c3)Cl)Cl CH$IUPAC: InChI=1S/C17H17Cl2N/c1-20-17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(18)16(19)10-11/h2-6,8,10,12,17,20H,7,9H2,1H3/t12-,17-/m0/s1 CH$LINK: CAS 79617-96-2 CH$LINK: INCHIKEY VGKDLMBJGBXTGI-SJCJKPOMSA-N +CH$LINK: ChemOnt CHEMONTID:0000049; Organic compounds; Benzenoids; Tetralins; Tametralines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094368.txt b/BAFG/MSBNK-BAFG-CSL2311094368.txt index 41d60e73376..10dd0e999fc 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094368.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094368.txt @@ -15,6 +15,7 @@ CH$SMILES: CN[C@H]1CC[C@H](c2c1cccc2)c3ccc(c(c3)Cl)Cl CH$IUPAC: InChI=1S/C17H17Cl2N/c1-20-17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(18)16(19)10-11/h2-6,8,10,12,17,20H,7,9H2,1H3/t12-,17-/m0/s1 CH$LINK: CAS 79617-96-2 CH$LINK: INCHIKEY VGKDLMBJGBXTGI-SJCJKPOMSA-N +CH$LINK: ChemOnt CHEMONTID:0000049; Organic compounds; Benzenoids; Tetralins; Tametralines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094369.txt b/BAFG/MSBNK-BAFG-CSL2311094369.txt index f4f9309d9da..eb34de994ed 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094369.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094369.txt @@ -15,6 +15,7 @@ CH$SMILES: CN[C@H]1CC[C@H](c2c1cccc2)c3ccc(c(c3)Cl)Cl CH$IUPAC: InChI=1S/C17H17Cl2N/c1-20-17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(18)16(19)10-11/h2-6,8,10,12,17,20H,7,9H2,1H3/t12-,17-/m0/s1 CH$LINK: CAS 79617-96-2 CH$LINK: INCHIKEY VGKDLMBJGBXTGI-SJCJKPOMSA-N +CH$LINK: ChemOnt CHEMONTID:0000049; Organic compounds; Benzenoids; Tetralins; Tametralines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109437.txt b/BAFG/MSBNK-BAFG-CSL231109437.txt index 0e0c7edcba4..6ef339d98d9 100644 --- a/BAFG/MSBNK-BAFG-CSL231109437.txt +++ b/BAFG/MSBNK-BAFG-CSL231109437.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCCNC(C[N+](C)(Cc1ccccc1)C)=O CH$IUPAC: InChI=1S/C25H44N2O/c1-4-5-6-7-8-9-10-11-12-13-14-18-21-26-25(28)23-27(2,3)22-24-19-16-15-17-20-24/h15-17,19-20H,4-14,18,21-23H2,1-3H3/p+1 CH$LINK: CAS 114801-97-7 CH$LINK: INCHIKEY YULONOFZPCZSJX-UHFFFAOYSA-O +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094370.txt b/BAFG/MSBNK-BAFG-CSL2311094370.txt index 188a40feb06..9ebba8abc90 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094370.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094370.txt @@ -15,6 +15,7 @@ CH$SMILES: CN[C@H]1CC[C@H](c2c1cccc2)c3ccc(c(c3)Cl)Cl CH$IUPAC: InChI=1S/C17H17Cl2N/c1-20-17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(18)16(19)10-11/h2-6,8,10,12,17,20H,7,9H2,1H3/t12-,17-/m0/s1 CH$LINK: CAS 79617-96-2 CH$LINK: INCHIKEY VGKDLMBJGBXTGI-SJCJKPOMSA-N +CH$LINK: ChemOnt CHEMONTID:0000049; Organic compounds; Benzenoids; Tetralins; Tametralines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094371.txt b/BAFG/MSBNK-BAFG-CSL2311094371.txt index b042b379fc5..1d1d4b5cd4f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094371.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094371.txt @@ -15,6 +15,7 @@ CH$SMILES: CN[C@H]1CC[C@H](c2c1cccc2)c3ccc(c(c3)Cl)Cl CH$IUPAC: InChI=1S/C17H17Cl2N/c1-20-17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(18)16(19)10-11/h2-6,8,10,12,17,20H,7,9H2,1H3/t12-,17-/m0/s1 CH$LINK: CAS 79617-96-2 CH$LINK: INCHIKEY VGKDLMBJGBXTGI-SJCJKPOMSA-N +CH$LINK: ChemOnt CHEMONTID:0000049; Organic compounds; Benzenoids; Tetralins; Tametralines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094372.txt b/BAFG/MSBNK-BAFG-CSL2311094372.txt index 83ab7e58b22..fd5d3a334f8 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094372.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094372.txt @@ -15,6 +15,7 @@ CH$SMILES: CN[C@H]1CC[C@H](c2c1cccc2)c3ccc(c(c3)Cl)Cl CH$IUPAC: InChI=1S/C17H17Cl2N/c1-20-17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(18)16(19)10-11/h2-6,8,10,12,17,20H,7,9H2,1H3/t12-,17-/m0/s1 CH$LINK: CAS 79617-96-2 CH$LINK: INCHIKEY VGKDLMBJGBXTGI-SJCJKPOMSA-N +CH$LINK: ChemOnt CHEMONTID:0000049; Organic compounds; Benzenoids; Tetralins; Tametralines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094373.txt b/BAFG/MSBNK-BAFG-CSL2311094373.txt index a997e9f8d84..aed3ffb99b4 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094373.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094373.txt @@ -15,6 +15,7 @@ CH$SMILES: CN[C@H]1CC[C@H](c2c1cccc2)c3ccc(c(c3)Cl)Cl CH$IUPAC: InChI=1S/C17H17Cl2N/c1-20-17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(18)16(19)10-11/h2-6,8,10,12,17,20H,7,9H2,1H3/t12-,17-/m0/s1 CH$LINK: CAS 79617-96-2 CH$LINK: INCHIKEY VGKDLMBJGBXTGI-SJCJKPOMSA-N +CH$LINK: ChemOnt CHEMONTID:0000049; Organic compounds; Benzenoids; Tetralins; Tametralines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094374.txt b/BAFG/MSBNK-BAFG-CSL2311094374.txt index 24255456964..7fe72a956ec 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094374.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094374.txt @@ -15,6 +15,7 @@ CH$SMILES: CN[C@H]1CC[C@H](c2c1cccc2)c3ccc(c(c3)Cl)Cl CH$IUPAC: InChI=1S/C17H17Cl2N/c1-20-17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(18)16(19)10-11/h2-6,8,10,12,17,20H,7,9H2,1H3/t12-,17-/m0/s1 CH$LINK: CAS 79617-96-2 CH$LINK: INCHIKEY VGKDLMBJGBXTGI-SJCJKPOMSA-N +CH$LINK: ChemOnt CHEMONTID:0000049; Organic compounds; Benzenoids; Tetralins; Tametralines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094375.txt b/BAFG/MSBNK-BAFG-CSL2311094375.txt index 6625af1009d..81350a265e7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094375.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094375.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cc2n[nH]nc2cc1C CH$IUPAC: InChI=1S/C8H9N3/c1-5-3-7-8(4-6(5)2)10-11-9-7/h3-4H,1-2H3,(H,9,10,11) CH$LINK: CAS 4184-79-6 CH$LINK: INCHIKEY MVPKIPGHRNIOPT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000315; Organic compounds; Organoheterocyclic compounds; Benzotriazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094376.txt b/BAFG/MSBNK-BAFG-CSL2311094376.txt index 1c404670812..257feb40abc 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094376.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094376.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cc2n[nH]nc2cc1C CH$IUPAC: InChI=1S/C8H9N3/c1-5-3-7-8(4-6(5)2)10-11-9-7/h3-4H,1-2H3,(H,9,10,11) CH$LINK: CAS 4184-79-6 CH$LINK: INCHIKEY MVPKIPGHRNIOPT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000315; Organic compounds; Organoheterocyclic compounds; Benzotriazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094377.txt b/BAFG/MSBNK-BAFG-CSL2311094377.txt index d1e7a1cdddc..055d9dc8cd8 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094377.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094377.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cc2n[nH]nc2cc1C CH$IUPAC: InChI=1S/C8H9N3/c1-5-3-7-8(4-6(5)2)10-11-9-7/h3-4H,1-2H3,(H,9,10,11) CH$LINK: CAS 4184-79-6 CH$LINK: INCHIKEY MVPKIPGHRNIOPT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000315; Organic compounds; Organoheterocyclic compounds; Benzotriazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094378.txt b/BAFG/MSBNK-BAFG-CSL2311094378.txt index c03f4d0368b..e506bf338df 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094378.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094378.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cc2n[nH]nc2cc1C CH$IUPAC: InChI=1S/C8H9N3/c1-5-3-7-8(4-6(5)2)10-11-9-7/h3-4H,1-2H3,(H,9,10,11) CH$LINK: CAS 4184-79-6 CH$LINK: INCHIKEY MVPKIPGHRNIOPT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000315; Organic compounds; Organoheterocyclic compounds; Benzotriazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094379.txt b/BAFG/MSBNK-BAFG-CSL2311094379.txt index daa19a5405f..e8e0e7463e3 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094379.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094379.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cc2n[nH]nc2cc1C CH$IUPAC: InChI=1S/C8H9N3/c1-5-3-7-8(4-6(5)2)10-11-9-7/h3-4H,1-2H3,(H,9,10,11) CH$LINK: CAS 4184-79-6 CH$LINK: INCHIKEY MVPKIPGHRNIOPT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000315; Organic compounds; Organoheterocyclic compounds; Benzotriazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109438.txt b/BAFG/MSBNK-BAFG-CSL231109438.txt index 2aacf282a6e..68b4960b47e 100644 --- a/BAFG/MSBNK-BAFG-CSL231109438.txt +++ b/BAFG/MSBNK-BAFG-CSL231109438.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCCNC(C[N+](C)(Cc1ccccc1)C)=O CH$IUPAC: InChI=1S/C25H44N2O/c1-4-5-6-7-8-9-10-11-12-13-14-18-21-26-25(28)23-27(2,3)22-24-19-16-15-17-20-24/h15-17,19-20H,4-14,18,21-23H2,1-3H3/p+1 CH$LINK: CAS 114801-97-7 CH$LINK: INCHIKEY YULONOFZPCZSJX-UHFFFAOYSA-O +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094380.txt b/BAFG/MSBNK-BAFG-CSL2311094380.txt index e70ec4dc2f0..861e50d13b2 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094380.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094380.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cc2n[nH]nc2cc1C CH$IUPAC: InChI=1S/C8H9N3/c1-5-3-7-8(4-6(5)2)10-11-9-7/h3-4H,1-2H3,(H,9,10,11) CH$LINK: CAS 4184-79-6 CH$LINK: INCHIKEY MVPKIPGHRNIOPT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000315; Organic compounds; Organoheterocyclic compounds; Benzotriazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094381.txt b/BAFG/MSBNK-BAFG-CSL2311094381.txt index 84bd33f44c6..19a10f2e999 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094381.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094381.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cc2n[nH]nc2cc1C CH$IUPAC: InChI=1S/C8H9N3/c1-5-3-7-8(4-6(5)2)10-11-9-7/h3-4H,1-2H3,(H,9,10,11) CH$LINK: CAS 4184-79-6 CH$LINK: INCHIKEY MVPKIPGHRNIOPT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000315; Organic compounds; Organoheterocyclic compounds; Benzotriazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094382.txt b/BAFG/MSBNK-BAFG-CSL2311094382.txt index 4536537c3ee..f9faa3a04c2 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094382.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094382.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cc2n[nH]nc2cc1C CH$IUPAC: InChI=1S/C8H9N3/c1-5-3-7-8(4-6(5)2)10-11-9-7/h3-4H,1-2H3,(H,9,10,11) CH$LINK: CAS 4184-79-6 CH$LINK: INCHIKEY MVPKIPGHRNIOPT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000315; Organic compounds; Organoheterocyclic compounds; Benzotriazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094383.txt b/BAFG/MSBNK-BAFG-CSL2311094383.txt index 0acce51bfa9..f51d96acaf5 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094383.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094383.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cc2n[nH]nc2cc1C CH$IUPAC: InChI=1S/C8H9N3/c1-5-3-7-8(4-6(5)2)10-11-9-7/h3-4H,1-2H3,(H,9,10,11) CH$LINK: CAS 4184-79-6 CH$LINK: INCHIKEY MVPKIPGHRNIOPT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000315; Organic compounds; Organoheterocyclic compounds; Benzotriazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094384.txt b/BAFG/MSBNK-BAFG-CSL2311094384.txt index 80643d18fbb..51cc1b79054 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094384.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094384.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cc2n[nH]nc2cc1C CH$IUPAC: InChI=1S/C8H9N3/c1-5-3-7-8(4-6(5)2)10-11-9-7/h3-4H,1-2H3,(H,9,10,11) CH$LINK: CAS 4184-79-6 CH$LINK: INCHIKEY MVPKIPGHRNIOPT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000315; Organic compounds; Organoheterocyclic compounds; Benzotriazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094385.txt b/BAFG/MSBNK-BAFG-CSL2311094385.txt index 423eaae013e..91db7a93d1a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094385.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094385.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cc2n[nH]nc2cc1C CH$IUPAC: InChI=1S/C8H9N3/c1-5-3-7-8(4-6(5)2)10-11-9-7/h3-4H,1-2H3,(H,9,10,11) CH$LINK: CAS 4184-79-6 CH$LINK: INCHIKEY MVPKIPGHRNIOPT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000315; Organic compounds; Organoheterocyclic compounds; Benzotriazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094386.txt b/BAFG/MSBNK-BAFG-CSL2311094386.txt index f8d7d12c1f0..584d03938cb 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094386.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094386.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cc2n[nH]nc2cc1C CH$IUPAC: InChI=1S/C8H9N3/c1-5-3-7-8(4-6(5)2)10-11-9-7/h3-4H,1-2H3,(H,9,10,11) CH$LINK: CAS 4184-79-6 CH$LINK: INCHIKEY MVPKIPGHRNIOPT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000315; Organic compounds; Organoheterocyclic compounds; Benzotriazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094387.txt b/BAFG/MSBNK-BAFG-CSL2311094387.txt index 168a5b7d43d..06dda722426 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094387.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094387.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cc2n[nH]nc2cc1C CH$IUPAC: InChI=1S/C8H9N3/c1-5-3-7-8(4-6(5)2)10-11-9-7/h3-4H,1-2H3,(H,9,10,11) CH$LINK: CAS 4184-79-6 CH$LINK: INCHIKEY MVPKIPGHRNIOPT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000315; Organic compounds; Organoheterocyclic compounds; Benzotriazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094388.txt b/BAFG/MSBNK-BAFG-CSL2311094388.txt index 4bbfc9d3bb8..35e6283078d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094388.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094388.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cc2n[nH]nc2cc1C CH$IUPAC: InChI=1S/C8H9N3/c1-5-3-7-8(4-6(5)2)10-11-9-7/h3-4H,1-2H3,(H,9,10,11) CH$LINK: CAS 4184-79-6 CH$LINK: INCHIKEY MVPKIPGHRNIOPT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000315; Organic compounds; Organoheterocyclic compounds; Benzotriazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094389.txt b/BAFG/MSBNK-BAFG-CSL2311094389.txt index 8852e72d280..f519b70fab9 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094389.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094389.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cc2n[nH]nc2cc1C CH$IUPAC: InChI=1S/C8H9N3/c1-5-3-7-8(4-6(5)2)10-11-9-7/h3-4H,1-2H3,(H,9,10,11) CH$LINK: CAS 4184-79-6 CH$LINK: INCHIKEY MVPKIPGHRNIOPT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000315; Organic compounds; Organoheterocyclic compounds; Benzotriazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109439.txt b/BAFG/MSBNK-BAFG-CSL231109439.txt index da00a8d885b..2ffb837dabe 100644 --- a/BAFG/MSBNK-BAFG-CSL231109439.txt +++ b/BAFG/MSBNK-BAFG-CSL231109439.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCCNC(C[N+](C)(Cc1ccccc1)C)=O CH$IUPAC: InChI=1S/C25H44N2O/c1-4-5-6-7-8-9-10-11-12-13-14-18-21-26-25(28)23-27(2,3)22-24-19-16-15-17-20-24/h15-17,19-20H,4-14,18,21-23H2,1-3H3/p+1 CH$LINK: CAS 114801-97-7 CH$LINK: INCHIKEY YULONOFZPCZSJX-UHFFFAOYSA-O +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094390.txt b/BAFG/MSBNK-BAFG-CSL2311094390.txt index 064ec707ceb..ad31bffd94b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094390.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094390.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cc2n[nH]nc2cc1C CH$IUPAC: InChI=1S/C8H9N3/c1-5-3-7-8(4-6(5)2)10-11-9-7/h3-4H,1-2H3,(H,9,10,11) CH$LINK: CAS 4184-79-6 CH$LINK: INCHIKEY MVPKIPGHRNIOPT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000315; Organic compounds; Organoheterocyclic compounds; Benzotriazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094391.txt b/BAFG/MSBNK-BAFG-CSL2311094391.txt index 9f666017797..ea7702efe10 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094391.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094391.txt @@ -15,6 +15,7 @@ CH$SMILES: c1ccc(cc1)CC[C@@H](C(=O)O)N[C@@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)O CH$IUPAC: InChI=1S/C21H31N3O5/c22-13-5-4-9-16(19(25)24-14-6-10-18(24)21(28)29)23-17(20(26)27)12-11-15-7-2-1-3-8-15/h1-3,7-8,16-18,23H,4-6,9-14,22H2,(H,26,27)(H,28,29)/t16-,17-,18-/m0/s1 CH$LINK: CAS 83915-83-7 CH$LINK: INCHIKEY RLAWWYSOJDYHDC-BZSNNMDCSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094392.txt b/BAFG/MSBNK-BAFG-CSL2311094392.txt index e09f8594b1c..fbb6d836890 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094392.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094392.txt @@ -15,6 +15,7 @@ CH$SMILES: c1ccc(cc1)CC[C@@H](C(=O)O)N[C@@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)O CH$IUPAC: InChI=1S/C21H31N3O5/c22-13-5-4-9-16(19(25)24-14-6-10-18(24)21(28)29)23-17(20(26)27)12-11-15-7-2-1-3-8-15/h1-3,7-8,16-18,23H,4-6,9-14,22H2,(H,26,27)(H,28,29)/t16-,17-,18-/m0/s1 CH$LINK: CAS 83915-83-7 CH$LINK: INCHIKEY RLAWWYSOJDYHDC-BZSNNMDCSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094393.txt b/BAFG/MSBNK-BAFG-CSL2311094393.txt index 5e03cf48243..80aaf025690 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094393.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094393.txt @@ -15,6 +15,7 @@ CH$SMILES: c1ccc(cc1)CC[C@@H](C(=O)O)N[C@@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)O CH$IUPAC: InChI=1S/C21H31N3O5/c22-13-5-4-9-16(19(25)24-14-6-10-18(24)21(28)29)23-17(20(26)27)12-11-15-7-2-1-3-8-15/h1-3,7-8,16-18,23H,4-6,9-14,22H2,(H,26,27)(H,28,29)/t16-,17-,18-/m0/s1 CH$LINK: CAS 83915-83-7 CH$LINK: INCHIKEY RLAWWYSOJDYHDC-BZSNNMDCSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094394.txt b/BAFG/MSBNK-BAFG-CSL2311094394.txt index 73f8a56040e..3a2203fe833 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094394.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094394.txt @@ -15,6 +15,7 @@ CH$SMILES: c1ccc(cc1)CC[C@@H](C(=O)O)N[C@@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)O CH$IUPAC: InChI=1S/C21H31N3O5/c22-13-5-4-9-16(19(25)24-14-6-10-18(24)21(28)29)23-17(20(26)27)12-11-15-7-2-1-3-8-15/h1-3,7-8,16-18,23H,4-6,9-14,22H2,(H,26,27)(H,28,29)/t16-,17-,18-/m0/s1 CH$LINK: CAS 83915-83-7 CH$LINK: INCHIKEY RLAWWYSOJDYHDC-BZSNNMDCSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094395.txt b/BAFG/MSBNK-BAFG-CSL2311094395.txt index eeeae42002b..d7233351ff2 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094395.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094395.txt @@ -15,6 +15,7 @@ CH$SMILES: c1ccc(cc1)CC[C@@H](C(=O)O)N[C@@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)O CH$IUPAC: InChI=1S/C21H31N3O5/c22-13-5-4-9-16(19(25)24-14-6-10-18(24)21(28)29)23-17(20(26)27)12-11-15-7-2-1-3-8-15/h1-3,7-8,16-18,23H,4-6,9-14,22H2,(H,26,27)(H,28,29)/t16-,17-,18-/m0/s1 CH$LINK: CAS 83915-83-7 CH$LINK: INCHIKEY RLAWWYSOJDYHDC-BZSNNMDCSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094396.txt b/BAFG/MSBNK-BAFG-CSL2311094396.txt index 7d028d40329..0e16937ea86 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094396.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094396.txt @@ -15,6 +15,7 @@ CH$SMILES: c1ccc(cc1)CC[C@@H](C(=O)O)N[C@@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)O CH$IUPAC: InChI=1S/C21H31N3O5/c22-13-5-4-9-16(19(25)24-14-6-10-18(24)21(28)29)23-17(20(26)27)12-11-15-7-2-1-3-8-15/h1-3,7-8,16-18,23H,4-6,9-14,22H2,(H,26,27)(H,28,29)/t16-,17-,18-/m0/s1 CH$LINK: CAS 83915-83-7 CH$LINK: INCHIKEY RLAWWYSOJDYHDC-BZSNNMDCSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094397.txt b/BAFG/MSBNK-BAFG-CSL2311094397.txt index 104b1ce289d..9938259cc3e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094397.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094397.txt @@ -15,6 +15,7 @@ CH$SMILES: c1ccc(cc1)CC[C@@H](C(=O)O)N[C@@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)O CH$IUPAC: InChI=1S/C21H31N3O5/c22-13-5-4-9-16(19(25)24-14-6-10-18(24)21(28)29)23-17(20(26)27)12-11-15-7-2-1-3-8-15/h1-3,7-8,16-18,23H,4-6,9-14,22H2,(H,26,27)(H,28,29)/t16-,17-,18-/m0/s1 CH$LINK: CAS 83915-83-7 CH$LINK: INCHIKEY RLAWWYSOJDYHDC-BZSNNMDCSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094398.txt b/BAFG/MSBNK-BAFG-CSL2311094398.txt index 23271dc4d4d..c38c9625230 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094398.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094398.txt @@ -15,6 +15,7 @@ CH$SMILES: c1ccc(cc1)CC[C@@H](C(=O)O)N[C@@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)O CH$IUPAC: InChI=1S/C21H31N3O5/c22-13-5-4-9-16(19(25)24-14-6-10-18(24)21(28)29)23-17(20(26)27)12-11-15-7-2-1-3-8-15/h1-3,7-8,16-18,23H,4-6,9-14,22H2,(H,26,27)(H,28,29)/t16-,17-,18-/m0/s1 CH$LINK: CAS 83915-83-7 CH$LINK: INCHIKEY RLAWWYSOJDYHDC-BZSNNMDCSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094399.txt b/BAFG/MSBNK-BAFG-CSL2311094399.txt index ba5c4e7aaea..0579ddc8704 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094399.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094399.txt @@ -15,6 +15,7 @@ CH$SMILES: c1ccc(cc1)CC[C@@H](C(=O)O)N[C@@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)O CH$IUPAC: InChI=1S/C21H31N3O5/c22-13-5-4-9-16(19(25)24-14-6-10-18(24)21(28)29)23-17(20(26)27)12-11-15-7-2-1-3-8-15/h1-3,7-8,16-18,23H,4-6,9-14,22H2,(H,26,27)(H,28,29)/t16-,17-,18-/m0/s1 CH$LINK: CAS 83915-83-7 CH$LINK: INCHIKEY RLAWWYSOJDYHDC-BZSNNMDCSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23110944.txt b/BAFG/MSBNK-BAFG-CSL23110944.txt index 2dfa22b6c50..4e736b022ef 100644 --- a/BAFG/MSBNK-BAFG-CSL23110944.txt +++ b/BAFG/MSBNK-BAFG-CSL23110944.txt @@ -15,6 +15,7 @@ CH$SMILES: C[N+](C)(C)Cc1ccc(cc1)C=C CH$IUPAC: InChI=1S/C12H18N/c1-5-11-6-8-12(9-7-11)10-13(2,3)4/h5-9H,1,10H2,2-4H3/q+1 CH$LINK: CAS 46231-82-7 CH$LINK: INCHIKEY WIKAJTNLVCYEQJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109440.txt b/BAFG/MSBNK-BAFG-CSL231109440.txt index 5e05247458d..1d3899ddda4 100644 --- a/BAFG/MSBNK-BAFG-CSL231109440.txt +++ b/BAFG/MSBNK-BAFG-CSL231109440.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCCNC(C[N+](C)(Cc1ccccc1)C)=O CH$IUPAC: InChI=1S/C25H44N2O/c1-4-5-6-7-8-9-10-11-12-13-14-18-21-26-25(28)23-27(2,3)22-24-19-16-15-17-20-24/h15-17,19-20H,4-14,18,21-23H2,1-3H3/p+1 CH$LINK: CAS 114801-97-7 CH$LINK: INCHIKEY YULONOFZPCZSJX-UHFFFAOYSA-O +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094400.txt b/BAFG/MSBNK-BAFG-CSL2311094400.txt index 1a64073bdf6..50ccacd7737 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094400.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094400.txt @@ -15,6 +15,7 @@ CH$SMILES: c1ccc(cc1)CC[C@@H](C(=O)O)N[C@@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)O CH$IUPAC: InChI=1S/C21H31N3O5/c22-13-5-4-9-16(19(25)24-14-6-10-18(24)21(28)29)23-17(20(26)27)12-11-15-7-2-1-3-8-15/h1-3,7-8,16-18,23H,4-6,9-14,22H2,(H,26,27)(H,28,29)/t16-,17-,18-/m0/s1 CH$LINK: CAS 83915-83-7 CH$LINK: INCHIKEY RLAWWYSOJDYHDC-BZSNNMDCSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094401.txt b/BAFG/MSBNK-BAFG-CSL2311094401.txt index f1f0d4b7133..9014523a2e2 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094401.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094401.txt @@ -15,6 +15,7 @@ CH$SMILES: c1ccc(cc1)CC[C@@H](C(=O)O)N[C@@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)O CH$IUPAC: InChI=1S/C21H31N3O5/c22-13-5-4-9-16(19(25)24-14-6-10-18(24)21(28)29)23-17(20(26)27)12-11-15-7-2-1-3-8-15/h1-3,7-8,16-18,23H,4-6,9-14,22H2,(H,26,27)(H,28,29)/t16-,17-,18-/m0/s1 CH$LINK: CAS 83915-83-7 CH$LINK: INCHIKEY RLAWWYSOJDYHDC-BZSNNMDCSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094402.txt b/BAFG/MSBNK-BAFG-CSL2311094402.txt index 9182c585d5c..2bda5db6e84 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094402.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094402.txt @@ -15,6 +15,7 @@ CH$SMILES: c1ccc(cc1)CC[C@@H](C(=O)O)N[C@@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)O CH$IUPAC: InChI=1S/C21H31N3O5/c22-13-5-4-9-16(19(25)24-14-6-10-18(24)21(28)29)23-17(20(26)27)12-11-15-7-2-1-3-8-15/h1-3,7-8,16-18,23H,4-6,9-14,22H2,(H,26,27)(H,28,29)/t16-,17-,18-/m0/s1 CH$LINK: CAS 83915-83-7 CH$LINK: INCHIKEY RLAWWYSOJDYHDC-BZSNNMDCSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094403.txt b/BAFG/MSBNK-BAFG-CSL2311094403.txt index 1059af063ee..12271ec7106 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094403.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094403.txt @@ -15,6 +15,7 @@ CH$SMILES: c1ccc(cc1)CC[C@@H](C(=O)O)N[C@@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)O CH$IUPAC: InChI=1S/C21H31N3O5/c22-13-5-4-9-16(19(25)24-14-6-10-18(24)21(28)29)23-17(20(26)27)12-11-15-7-2-1-3-8-15/h1-3,7-8,16-18,23H,4-6,9-14,22H2,(H,26,27)(H,28,29)/t16-,17-,18-/m0/s1 CH$LINK: CAS 83915-83-7 CH$LINK: INCHIKEY RLAWWYSOJDYHDC-BZSNNMDCSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094404.txt b/BAFG/MSBNK-BAFG-CSL2311094404.txt index e32c504e942..90c08825d44 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094404.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094404.txt @@ -15,6 +15,7 @@ CH$SMILES: c1ccc(cc1)CC[C@@H](C(=O)O)N[C@@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)O CH$IUPAC: InChI=1S/C21H31N3O5/c22-13-5-4-9-16(19(25)24-14-6-10-18(24)21(28)29)23-17(20(26)27)12-11-15-7-2-1-3-8-15/h1-3,7-8,16-18,23H,4-6,9-14,22H2,(H,26,27)(H,28,29)/t16-,17-,18-/m0/s1 CH$LINK: CAS 83915-83-7 CH$LINK: INCHIKEY RLAWWYSOJDYHDC-BZSNNMDCSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094405.txt b/BAFG/MSBNK-BAFG-CSL2311094405.txt index d0a90c4747c..2135904040d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094405.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094405.txt @@ -15,6 +15,7 @@ CH$SMILES: c1ccc(cc1)CC[C@@H](C(=O)O)N[C@@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)O CH$IUPAC: InChI=1S/C21H31N3O5/c22-13-5-4-9-16(19(25)24-14-6-10-18(24)21(28)29)23-17(20(26)27)12-11-15-7-2-1-3-8-15/h1-3,7-8,16-18,23H,4-6,9-14,22H2,(H,26,27)(H,28,29)/t16-,17-,18-/m0/s1 CH$LINK: CAS 83915-83-7 CH$LINK: INCHIKEY RLAWWYSOJDYHDC-BZSNNMDCSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094406.txt b/BAFG/MSBNK-BAFG-CSL2311094406.txt index 4011cc78f4a..0f184407b48 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094406.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094406.txt @@ -15,6 +15,7 @@ CH$SMILES: c1ccc(cc1)CC[C@@H](C(=O)O)N[C@@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)O CH$IUPAC: InChI=1S/C21H31N3O5/c22-13-5-4-9-16(19(25)24-14-6-10-18(24)21(28)29)23-17(20(26)27)12-11-15-7-2-1-3-8-15/h1-3,7-8,16-18,23H,4-6,9-14,22H2,(H,26,27)(H,28,29)/t16-,17-,18-/m0/s1 CH$LINK: CAS 83915-83-7 CH$LINK: INCHIKEY RLAWWYSOJDYHDC-BZSNNMDCSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094407.txt b/BAFG/MSBNK-BAFG-CSL2311094407.txt index 79facc9f2ed..d12d3d2b861 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094407.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094407.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1c(Cl)c(Oc2ccccc2)ccc1[N+]([O-])=O CH$IUPAC: InChI=1S/C12H9ClN2O3/c13-11-10(18-8-4-2-1-3-5-8)7-6-9(12(11)14)15(16)17/h1-7H,14H2 CH$LINK: CAS 74070-46-5 CH$LINK: INCHIKEY DDBMQDADIHOWIC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004155; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094408.txt b/BAFG/MSBNK-BAFG-CSL2311094408.txt index 74c07e64761..ea5fcb54c63 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094408.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094408.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1c(Cl)c(Oc2ccccc2)ccc1[N+]([O-])=O CH$IUPAC: InChI=1S/C12H9ClN2O3/c13-11-10(18-8-4-2-1-3-5-8)7-6-9(12(11)14)15(16)17/h1-7H,14H2 CH$LINK: CAS 74070-46-5 CH$LINK: INCHIKEY DDBMQDADIHOWIC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004155; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094409.txt b/BAFG/MSBNK-BAFG-CSL2311094409.txt index 3a940f7ed51..f60e6f33291 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094409.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094409.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1c(Cl)c(Oc2ccccc2)ccc1[N+]([O-])=O CH$IUPAC: InChI=1S/C12H9ClN2O3/c13-11-10(18-8-4-2-1-3-5-8)7-6-9(12(11)14)15(16)17/h1-7H,14H2 CH$LINK: CAS 74070-46-5 CH$LINK: INCHIKEY DDBMQDADIHOWIC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004155; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109441.txt b/BAFG/MSBNK-BAFG-CSL231109441.txt index 32465edaafb..b43ef2ad4e8 100644 --- a/BAFG/MSBNK-BAFG-CSL231109441.txt +++ b/BAFG/MSBNK-BAFG-CSL231109441.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCC[N+](C)(C)Cc1ccccc1 CH$IUPAC: InChI=1S/C19H34N/c1-4-5-6-7-8-9-10-14-17-20(2,3)18-19-15-12-11-13-16-19/h11-13,15-16H,4-10,14,17-18H2,1-3H3/q+1 CH$LINK: CAS 48185-25-7 CH$LINK: INCHIKEY UARILQSOMYIQCM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094410.txt b/BAFG/MSBNK-BAFG-CSL2311094410.txt index ea232a65a4f..483ca547107 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094410.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094410.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1c(Cl)c(Oc2ccccc2)ccc1[N+]([O-])=O CH$IUPAC: InChI=1S/C12H9ClN2O3/c13-11-10(18-8-4-2-1-3-5-8)7-6-9(12(11)14)15(16)17/h1-7H,14H2 CH$LINK: CAS 74070-46-5 CH$LINK: INCHIKEY DDBMQDADIHOWIC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004155; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094411.txt b/BAFG/MSBNK-BAFG-CSL2311094411.txt index b068053d25f..816d2f8da1f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094411.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094411.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1c(Cl)c(Oc2ccccc2)ccc1[N+]([O-])=O CH$IUPAC: InChI=1S/C12H9ClN2O3/c13-11-10(18-8-4-2-1-3-5-8)7-6-9(12(11)14)15(16)17/h1-7H,14H2 CH$LINK: CAS 74070-46-5 CH$LINK: INCHIKEY DDBMQDADIHOWIC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004155; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094412.txt b/BAFG/MSBNK-BAFG-CSL2311094412.txt index c928b828d99..3c0f2301fc0 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094412.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094412.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1c(Cl)c(Oc2ccccc2)ccc1[N+]([O-])=O CH$IUPAC: InChI=1S/C12H9ClN2O3/c13-11-10(18-8-4-2-1-3-5-8)7-6-9(12(11)14)15(16)17/h1-7H,14H2 CH$LINK: CAS 74070-46-5 CH$LINK: INCHIKEY DDBMQDADIHOWIC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004155; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094413.txt b/BAFG/MSBNK-BAFG-CSL2311094413.txt index 12ffa46f50e..001404d50d7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094413.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094413.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1c(Cl)c(Oc2ccccc2)ccc1[N+]([O-])=O CH$IUPAC: InChI=1S/C12H9ClN2O3/c13-11-10(18-8-4-2-1-3-5-8)7-6-9(12(11)14)15(16)17/h1-7H,14H2 CH$LINK: CAS 74070-46-5 CH$LINK: INCHIKEY DDBMQDADIHOWIC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004155; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094414.txt b/BAFG/MSBNK-BAFG-CSL2311094414.txt index 5e7a13c7575..9edb7cb48a8 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094414.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094414.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1c(Cl)c(Oc2ccccc2)ccc1[N+]([O-])=O CH$IUPAC: InChI=1S/C12H9ClN2O3/c13-11-10(18-8-4-2-1-3-5-8)7-6-9(12(11)14)15(16)17/h1-7H,14H2 CH$LINK: CAS 74070-46-5 CH$LINK: INCHIKEY DDBMQDADIHOWIC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004155; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094415.txt b/BAFG/MSBNK-BAFG-CSL2311094415.txt index 2bb308a9c38..b7e9a57d281 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094415.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094415.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1c(Cl)c(Oc2ccccc2)ccc1[N+]([O-])=O CH$IUPAC: InChI=1S/C12H9ClN2O3/c13-11-10(18-8-4-2-1-3-5-8)7-6-9(12(11)14)15(16)17/h1-7H,14H2 CH$LINK: CAS 74070-46-5 CH$LINK: INCHIKEY DDBMQDADIHOWIC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004155; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094416.txt b/BAFG/MSBNK-BAFG-CSL2311094416.txt index 119cab97217..96853eeb95b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094416.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094416.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1c(Cl)c(Oc2ccccc2)ccc1[N+]([O-])=O CH$IUPAC: InChI=1S/C12H9ClN2O3/c13-11-10(18-8-4-2-1-3-5-8)7-6-9(12(11)14)15(16)17/h1-7H,14H2 CH$LINK: CAS 74070-46-5 CH$LINK: INCHIKEY DDBMQDADIHOWIC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004155; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094417.txt b/BAFG/MSBNK-BAFG-CSL2311094417.txt index ecd53056b41..62edba19d46 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094417.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094417.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1c(Cl)c(Oc2ccccc2)ccc1[N+]([O-])=O CH$IUPAC: InChI=1S/C12H9ClN2O3/c13-11-10(18-8-4-2-1-3-5-8)7-6-9(12(11)14)15(16)17/h1-7H,14H2 CH$LINK: CAS 74070-46-5 CH$LINK: INCHIKEY DDBMQDADIHOWIC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004155; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094418.txt b/BAFG/MSBNK-BAFG-CSL2311094418.txt index 7b73be4d412..3fb0b915664 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094418.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094418.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1c(Cl)c(Oc2ccccc2)ccc1[N+]([O-])=O CH$IUPAC: InChI=1S/C12H9ClN2O3/c13-11-10(18-8-4-2-1-3-5-8)7-6-9(12(11)14)15(16)17/h1-7H,14H2 CH$LINK: CAS 74070-46-5 CH$LINK: INCHIKEY DDBMQDADIHOWIC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004155; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094419.txt b/BAFG/MSBNK-BAFG-CSL2311094419.txt index 4b79934fdbf..f5915800072 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094419.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094419.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1c(Cl)c(Oc2ccccc2)ccc1[N+]([O-])=O CH$IUPAC: InChI=1S/C12H9ClN2O3/c13-11-10(18-8-4-2-1-3-5-8)7-6-9(12(11)14)15(16)17/h1-7H,14H2 CH$LINK: CAS 74070-46-5 CH$LINK: INCHIKEY DDBMQDADIHOWIC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004155; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109442.txt b/BAFG/MSBNK-BAFG-CSL231109442.txt index 25f25ed6de2..e1bd0d43376 100644 --- a/BAFG/MSBNK-BAFG-CSL231109442.txt +++ b/BAFG/MSBNK-BAFG-CSL231109442.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCC[N+](C)(C)Cc1ccccc1 CH$IUPAC: InChI=1S/C19H34N/c1-4-5-6-7-8-9-10-14-17-20(2,3)18-19-15-12-11-13-16-19/h11-13,15-16H,4-10,14,17-18H2,1-3H3/q+1 CH$LINK: CAS 48185-25-7 CH$LINK: INCHIKEY UARILQSOMYIQCM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094420.txt b/BAFG/MSBNK-BAFG-CSL2311094420.txt index 98a6b263020..b144b93a2d9 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094420.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094420.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1c(Cl)c(Oc2ccccc2)ccc1[N+]([O-])=O CH$IUPAC: InChI=1S/C12H9ClN2O3/c13-11-10(18-8-4-2-1-3-5-8)7-6-9(12(11)14)15(16)17/h1-7H,14H2 CH$LINK: CAS 74070-46-5 CH$LINK: INCHIKEY DDBMQDADIHOWIC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004155; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094421.txt b/BAFG/MSBNK-BAFG-CSL2311094421.txt index add2bfc7c83..71d094c247c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094421.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094421.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1c(Cl)c(Oc2ccccc2)ccc1[N+]([O-])=O CH$IUPAC: InChI=1S/C12H9ClN2O3/c13-11-10(18-8-4-2-1-3-5-8)7-6-9(12(11)14)15(16)17/h1-7H,14H2 CH$LINK: CAS 74070-46-5 CH$LINK: INCHIKEY DDBMQDADIHOWIC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004155; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094422.txt b/BAFG/MSBNK-BAFG-CSL2311094422.txt index 31a82f3c922..958779c2098 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094422.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094422.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1c(Cl)c(Oc2ccccc2)ccc1[N+]([O-])=O CH$IUPAC: InChI=1S/C12H9ClN2O3/c13-11-10(18-8-4-2-1-3-5-8)7-6-9(12(11)14)15(16)17/h1-7H,14H2 CH$LINK: CAS 74070-46-5 CH$LINK: INCHIKEY DDBMQDADIHOWIC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004155; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094423.txt b/BAFG/MSBNK-BAFG-CSL2311094423.txt index 8265bf4cfa1..8b71dd6b20c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094423.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094423.txt @@ -15,6 +15,7 @@ CH$SMILES: CC12CC3CC(C1)(CC(C3)(C2)N)C CH$IUPAC: InChI=1S/C12H21N/c1-10-3-9-4-11(2,6-10)8-12(13,5-9)7-10/h9H,3-8,13H2,1-2H3 CH$LINK: CAS 19982-08-2 CH$LINK: INCHIKEY BUGYDGFZZOZRHP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094424.txt b/BAFG/MSBNK-BAFG-CSL2311094424.txt index 78d602d2c15..102fcf30db4 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094424.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094424.txt @@ -15,6 +15,7 @@ CH$SMILES: CC12CC3CC(C1)(CC(C3)(C2)N)C CH$IUPAC: InChI=1S/C12H21N/c1-10-3-9-4-11(2,6-10)8-12(13,5-9)7-10/h9H,3-8,13H2,1-2H3 CH$LINK: CAS 19982-08-2 CH$LINK: INCHIKEY BUGYDGFZZOZRHP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094425.txt b/BAFG/MSBNK-BAFG-CSL2311094425.txt index 073756037dd..385e010fda2 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094425.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094425.txt @@ -15,6 +15,7 @@ CH$SMILES: CC12CC3CC(C1)(CC(C3)(C2)N)C CH$IUPAC: InChI=1S/C12H21N/c1-10-3-9-4-11(2,6-10)8-12(13,5-9)7-10/h9H,3-8,13H2,1-2H3 CH$LINK: CAS 19982-08-2 CH$LINK: INCHIKEY BUGYDGFZZOZRHP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094426.txt b/BAFG/MSBNK-BAFG-CSL2311094426.txt index b84bdbaa6d6..d3f80d0f6f1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094426.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094426.txt @@ -15,6 +15,7 @@ CH$SMILES: CC12CC3CC(C1)(CC(C3)(C2)N)C CH$IUPAC: InChI=1S/C12H21N/c1-10-3-9-4-11(2,6-10)8-12(13,5-9)7-10/h9H,3-8,13H2,1-2H3 CH$LINK: CAS 19982-08-2 CH$LINK: INCHIKEY BUGYDGFZZOZRHP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094427.txt b/BAFG/MSBNK-BAFG-CSL2311094427.txt index 1a76f434b93..d53a953ccb1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094427.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094427.txt @@ -15,6 +15,7 @@ CH$SMILES: CC12CC3CC(C1)(CC(C3)(C2)N)C CH$IUPAC: InChI=1S/C12H21N/c1-10-3-9-4-11(2,6-10)8-12(13,5-9)7-10/h9H,3-8,13H2,1-2H3 CH$LINK: CAS 19982-08-2 CH$LINK: INCHIKEY BUGYDGFZZOZRHP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094428.txt b/BAFG/MSBNK-BAFG-CSL2311094428.txt index fb56a4526e1..ba4a84d9446 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094428.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094428.txt @@ -15,6 +15,7 @@ CH$SMILES: CC12CC3CC(C1)(CC(C3)(C2)N)C CH$IUPAC: InChI=1S/C12H21N/c1-10-3-9-4-11(2,6-10)8-12(13,5-9)7-10/h9H,3-8,13H2,1-2H3 CH$LINK: CAS 19982-08-2 CH$LINK: INCHIKEY BUGYDGFZZOZRHP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094429.txt b/BAFG/MSBNK-BAFG-CSL2311094429.txt index 5c2d34ef2e4..13507065f8d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094429.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094429.txt @@ -15,6 +15,7 @@ CH$SMILES: CC12CC3CC(C1)(CC(C3)(C2)N)C CH$IUPAC: InChI=1S/C12H21N/c1-10-3-9-4-11(2,6-10)8-12(13,5-9)7-10/h9H,3-8,13H2,1-2H3 CH$LINK: CAS 19982-08-2 CH$LINK: INCHIKEY BUGYDGFZZOZRHP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109443.txt b/BAFG/MSBNK-BAFG-CSL231109443.txt index e509d0c8623..4e1dc36661a 100644 --- a/BAFG/MSBNK-BAFG-CSL231109443.txt +++ b/BAFG/MSBNK-BAFG-CSL231109443.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCC[N+](C)(C)Cc1ccccc1 CH$IUPAC: InChI=1S/C19H34N/c1-4-5-6-7-8-9-10-14-17-20(2,3)18-19-15-12-11-13-16-19/h11-13,15-16H,4-10,14,17-18H2,1-3H3/q+1 CH$LINK: CAS 48185-25-7 CH$LINK: INCHIKEY UARILQSOMYIQCM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094430.txt b/BAFG/MSBNK-BAFG-CSL2311094430.txt index 7387f99abd6..79f72a0246d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094430.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094430.txt @@ -15,6 +15,7 @@ CH$SMILES: CC12CC3CC(C1)(CC(C3)(C2)N)C CH$IUPAC: InChI=1S/C12H21N/c1-10-3-9-4-11(2,6-10)8-12(13,5-9)7-10/h9H,3-8,13H2,1-2H3 CH$LINK: CAS 19982-08-2 CH$LINK: INCHIKEY BUGYDGFZZOZRHP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094431.txt b/BAFG/MSBNK-BAFG-CSL2311094431.txt index 74f319e4d31..b1d660b583c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094431.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094431.txt @@ -15,6 +15,7 @@ CH$SMILES: CC12CC3CC(C1)(CC(C3)(C2)N)C CH$IUPAC: InChI=1S/C12H21N/c1-10-3-9-4-11(2,6-10)8-12(13,5-9)7-10/h9H,3-8,13H2,1-2H3 CH$LINK: CAS 19982-08-2 CH$LINK: INCHIKEY BUGYDGFZZOZRHP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094432.txt b/BAFG/MSBNK-BAFG-CSL2311094432.txt index 0022cfba92e..40095a975bd 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094432.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094432.txt @@ -15,6 +15,7 @@ CH$SMILES: CC12CC3CC(C1)(CC(C3)(C2)N)C CH$IUPAC: InChI=1S/C12H21N/c1-10-3-9-4-11(2,6-10)8-12(13,5-9)7-10/h9H,3-8,13H2,1-2H3 CH$LINK: CAS 19982-08-2 CH$LINK: INCHIKEY BUGYDGFZZOZRHP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094433.txt b/BAFG/MSBNK-BAFG-CSL2311094433.txt index 4d716bc8bf1..16d850913d4 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094433.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094433.txt @@ -15,6 +15,7 @@ CH$SMILES: CC12CC3CC(C1)(CC(C3)(C2)N)C CH$IUPAC: InChI=1S/C12H21N/c1-10-3-9-4-11(2,6-10)8-12(13,5-9)7-10/h9H,3-8,13H2,1-2H3 CH$LINK: CAS 19982-08-2 CH$LINK: INCHIKEY BUGYDGFZZOZRHP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094434.txt b/BAFG/MSBNK-BAFG-CSL2311094434.txt index 7f2de655c33..126eba2585e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094434.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094434.txt @@ -15,6 +15,7 @@ CH$SMILES: CC12CC3CC(C1)(CC(C3)(C2)N)C CH$IUPAC: InChI=1S/C12H21N/c1-10-3-9-4-11(2,6-10)8-12(13,5-9)7-10/h9H,3-8,13H2,1-2H3 CH$LINK: CAS 19982-08-2 CH$LINK: INCHIKEY BUGYDGFZZOZRHP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094435.txt b/BAFG/MSBNK-BAFG-CSL2311094435.txt index 55849ab6e03..ef3a94ef1a2 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094435.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094435.txt @@ -15,6 +15,7 @@ CH$SMILES: CC12CC3CC(C1)(CC(C3)(C2)N)C CH$IUPAC: InChI=1S/C12H21N/c1-10-3-9-4-11(2,6-10)8-12(13,5-9)7-10/h9H,3-8,13H2,1-2H3 CH$LINK: CAS 19982-08-2 CH$LINK: INCHIKEY BUGYDGFZZOZRHP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094436.txt b/BAFG/MSBNK-BAFG-CSL2311094436.txt index 7b4974a2f63..80177a155ab 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094436.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094436.txt @@ -15,6 +15,7 @@ CH$SMILES: CC12CC3CC(C1)(CC(C3)(C2)N)C CH$IUPAC: InChI=1S/C12H21N/c1-10-3-9-4-11(2,6-10)8-12(13,5-9)7-10/h9H,3-8,13H2,1-2H3 CH$LINK: CAS 19982-08-2 CH$LINK: INCHIKEY BUGYDGFZZOZRHP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094437.txt b/BAFG/MSBNK-BAFG-CSL2311094437.txt index 5833208ac03..70f0d64c75e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094437.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094437.txt @@ -15,6 +15,7 @@ CH$SMILES: CC12CC3CC(C1)(CC(C3)(C2)N)C CH$IUPAC: InChI=1S/C12H21N/c1-10-3-9-4-11(2,6-10)8-12(13,5-9)7-10/h9H,3-8,13H2,1-2H3 CH$LINK: CAS 19982-08-2 CH$LINK: INCHIKEY BUGYDGFZZOZRHP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094438.txt b/BAFG/MSBNK-BAFG-CSL2311094438.txt index 6f89179aed0..be6ef6417d7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094438.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094438.txt @@ -15,6 +15,7 @@ CH$SMILES: CC12CC3CC(C1)(CC(C3)(C2)N)C CH$IUPAC: InChI=1S/C12H21N/c1-10-3-9-4-11(2,6-10)8-12(13,5-9)7-10/h9H,3-8,13H2,1-2H3 CH$LINK: CAS 19982-08-2 CH$LINK: INCHIKEY BUGYDGFZZOZRHP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094439.txt b/BAFG/MSBNK-BAFG-CSL2311094439.txt index 17aa111e792..176d6ac6999 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094439.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094439.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C#C/C=C/CN(C)CC1=CC=CC2=CC=CC=C21)C(=O)O CH$IUPAC: InChI=1S/C21H23NO2/c1-21(2,20(23)24)14-7-4-8-15-22(3)16-18-12-9-11-17-10-5-6-13-19(17)18/h4-6,8-13H,15-16H2,1-3H3,(H,23,24)/b8-4+ CH$LINK: CAS 99473-14-0 CH$LINK: INCHIKEY DSPCPJFHUUUMEV-XBXARRHUSA-N +CH$LINK: ChemOnt CHEMONTID:0000023; Organic compounds; Benzenoids; Naphthalenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109444.txt b/BAFG/MSBNK-BAFG-CSL231109444.txt index 9e9f9a97f42..7ab505d7fae 100644 --- a/BAFG/MSBNK-BAFG-CSL231109444.txt +++ b/BAFG/MSBNK-BAFG-CSL231109444.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCC[N+](C)(C)Cc1ccccc1 CH$IUPAC: InChI=1S/C19H34N/c1-4-5-6-7-8-9-10-14-17-20(2,3)18-19-15-12-11-13-16-19/h11-13,15-16H,4-10,14,17-18H2,1-3H3/q+1 CH$LINK: CAS 48185-25-7 CH$LINK: INCHIKEY UARILQSOMYIQCM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094440.txt b/BAFG/MSBNK-BAFG-CSL2311094440.txt index e600179df19..8d46ed5d0c8 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094440.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094440.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C#C/C=C/CN(C)CC1=CC=CC2=CC=CC=C21)C(=O)O CH$IUPAC: InChI=1S/C21H23NO2/c1-21(2,20(23)24)14-7-4-8-15-22(3)16-18-12-9-11-17-10-5-6-13-19(17)18/h4-6,8-13H,15-16H2,1-3H3,(H,23,24)/b8-4+ CH$LINK: CAS 99473-14-0 CH$LINK: INCHIKEY DSPCPJFHUUUMEV-XBXARRHUSA-N +CH$LINK: ChemOnt CHEMONTID:0000023; Organic compounds; Benzenoids; Naphthalenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094441.txt b/BAFG/MSBNK-BAFG-CSL2311094441.txt index 6ee5ecb5275..64e4295b4de 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094441.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094441.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C#C/C=C/CN(C)CC1=CC=CC2=CC=CC=C21)C(=O)O CH$IUPAC: InChI=1S/C21H23NO2/c1-21(2,20(23)24)14-7-4-8-15-22(3)16-18-12-9-11-17-10-5-6-13-19(17)18/h4-6,8-13H,15-16H2,1-3H3,(H,23,24)/b8-4+ CH$LINK: CAS 99473-14-0 CH$LINK: INCHIKEY DSPCPJFHUUUMEV-XBXARRHUSA-N +CH$LINK: ChemOnt CHEMONTID:0000023; Organic compounds; Benzenoids; Naphthalenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094442.txt b/BAFG/MSBNK-BAFG-CSL2311094442.txt index f8df38a5e95..36faa505dd6 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094442.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094442.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C#C/C=C/CN(C)CC1=CC=CC2=CC=CC=C21)C(=O)O CH$IUPAC: InChI=1S/C21H23NO2/c1-21(2,20(23)24)14-7-4-8-15-22(3)16-18-12-9-11-17-10-5-6-13-19(17)18/h4-6,8-13H,15-16H2,1-3H3,(H,23,24)/b8-4+ CH$LINK: CAS 99473-14-0 CH$LINK: INCHIKEY DSPCPJFHUUUMEV-XBXARRHUSA-N +CH$LINK: ChemOnt CHEMONTID:0000023; Organic compounds; Benzenoids; Naphthalenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094443.txt b/BAFG/MSBNK-BAFG-CSL2311094443.txt index ee471792c34..85d4eea6855 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094443.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094443.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C#C/C=C/CN(C)CC1=CC=CC2=CC=CC=C21)C(=O)O CH$IUPAC: InChI=1S/C21H23NO2/c1-21(2,20(23)24)14-7-4-8-15-22(3)16-18-12-9-11-17-10-5-6-13-19(17)18/h4-6,8-13H,15-16H2,1-3H3,(H,23,24)/b8-4+ CH$LINK: CAS 99473-14-0 CH$LINK: INCHIKEY DSPCPJFHUUUMEV-XBXARRHUSA-N +CH$LINK: ChemOnt CHEMONTID:0000023; Organic compounds; Benzenoids; Naphthalenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094444.txt b/BAFG/MSBNK-BAFG-CSL2311094444.txt index ede95f0c97e..fa186d8533c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094444.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094444.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C#C/C=C/CN(C)CC1=CC=CC2=CC=CC=C21)C(=O)O CH$IUPAC: InChI=1S/C21H23NO2/c1-21(2,20(23)24)14-7-4-8-15-22(3)16-18-12-9-11-17-10-5-6-13-19(17)18/h4-6,8-13H,15-16H2,1-3H3,(H,23,24)/b8-4+ CH$LINK: CAS 99473-14-0 CH$LINK: INCHIKEY DSPCPJFHUUUMEV-XBXARRHUSA-N +CH$LINK: ChemOnt CHEMONTID:0000023; Organic compounds; Benzenoids; Naphthalenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094445.txt b/BAFG/MSBNK-BAFG-CSL2311094445.txt index c5983536134..83a7584bb57 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094445.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094445.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C#C/C=C/CN(C)CC1=CC=CC2=CC=CC=C21)C(=O)O CH$IUPAC: InChI=1S/C21H23NO2/c1-21(2,20(23)24)14-7-4-8-15-22(3)16-18-12-9-11-17-10-5-6-13-19(17)18/h4-6,8-13H,15-16H2,1-3H3,(H,23,24)/b8-4+ CH$LINK: CAS 99473-14-0 CH$LINK: INCHIKEY DSPCPJFHUUUMEV-XBXARRHUSA-N +CH$LINK: ChemOnt CHEMONTID:0000023; Organic compounds; Benzenoids; Naphthalenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094446.txt b/BAFG/MSBNK-BAFG-CSL2311094446.txt index ce35cb131ec..fb601e5f2ca 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094446.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094446.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C#C/C=C/CN(C)CC1=CC=CC2=CC=CC=C21)C(=O)O CH$IUPAC: InChI=1S/C21H23NO2/c1-21(2,20(23)24)14-7-4-8-15-22(3)16-18-12-9-11-17-10-5-6-13-19(17)18/h4-6,8-13H,15-16H2,1-3H3,(H,23,24)/b8-4+ CH$LINK: CAS 99473-14-0 CH$LINK: INCHIKEY DSPCPJFHUUUMEV-XBXARRHUSA-N +CH$LINK: ChemOnt CHEMONTID:0000023; Organic compounds; Benzenoids; Naphthalenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094447.txt b/BAFG/MSBNK-BAFG-CSL2311094447.txt index 6c4f85cf46d..42dbc6f5e44 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094447.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094447.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C#C/C=C/CN(C)CC1=CC=CC2=CC=CC=C21)C(=O)O CH$IUPAC: InChI=1S/C21H23NO2/c1-21(2,20(23)24)14-7-4-8-15-22(3)16-18-12-9-11-17-10-5-6-13-19(17)18/h4-6,8-13H,15-16H2,1-3H3,(H,23,24)/b8-4+ CH$LINK: CAS 99473-14-0 CH$LINK: INCHIKEY DSPCPJFHUUUMEV-XBXARRHUSA-N +CH$LINK: ChemOnt CHEMONTID:0000023; Organic compounds; Benzenoids; Naphthalenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094448.txt b/BAFG/MSBNK-BAFG-CSL2311094448.txt index bb7aca1179f..5a8ab0da8fb 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094448.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094448.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C#C/C=C/CN(C)CC1=CC=CC2=CC=CC=C21)C(=O)O CH$IUPAC: InChI=1S/C21H23NO2/c1-21(2,20(23)24)14-7-4-8-15-22(3)16-18-12-9-11-17-10-5-6-13-19(17)18/h4-6,8-13H,15-16H2,1-3H3,(H,23,24)/b8-4+ CH$LINK: CAS 99473-14-0 CH$LINK: INCHIKEY DSPCPJFHUUUMEV-XBXARRHUSA-N +CH$LINK: ChemOnt CHEMONTID:0000023; Organic compounds; Benzenoids; Naphthalenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094449.txt b/BAFG/MSBNK-BAFG-CSL2311094449.txt index 470f9e48af3..74d06c71603 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094449.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094449.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C#C/C=C/CN(C)CC1=CC=CC2=CC=CC=C21)C(=O)O CH$IUPAC: InChI=1S/C21H23NO2/c1-21(2,20(23)24)14-7-4-8-15-22(3)16-18-12-9-11-17-10-5-6-13-19(17)18/h4-6,8-13H,15-16H2,1-3H3,(H,23,24)/b8-4+ CH$LINK: CAS 99473-14-0 CH$LINK: INCHIKEY DSPCPJFHUUUMEV-XBXARRHUSA-N +CH$LINK: ChemOnt CHEMONTID:0000023; Organic compounds; Benzenoids; Naphthalenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109445.txt b/BAFG/MSBNK-BAFG-CSL231109445.txt index e949e3ba419..018f41da1b7 100644 --- a/BAFG/MSBNK-BAFG-CSL231109445.txt +++ b/BAFG/MSBNK-BAFG-CSL231109445.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCC[N+](C)(C)Cc1ccccc1 CH$IUPAC: InChI=1S/C19H34N/c1-4-5-6-7-8-9-10-14-17-20(2,3)18-19-15-12-11-13-16-19/h11-13,15-16H,4-10,14,17-18H2,1-3H3/q+1 CH$LINK: CAS 48185-25-7 CH$LINK: INCHIKEY UARILQSOMYIQCM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094450.txt b/BAFG/MSBNK-BAFG-CSL2311094450.txt index 76883017764..064ace829bf 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094450.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094450.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C#C/C=C/CN(C)CC1=CC=CC2=CC=CC=C21)C(=O)O CH$IUPAC: InChI=1S/C21H23NO2/c1-21(2,20(23)24)14-7-4-8-15-22(3)16-18-12-9-11-17-10-5-6-13-19(17)18/h4-6,8-13H,15-16H2,1-3H3,(H,23,24)/b8-4+ CH$LINK: CAS 99473-14-0 CH$LINK: INCHIKEY DSPCPJFHUUUMEV-XBXARRHUSA-N +CH$LINK: ChemOnt CHEMONTID:0000023; Organic compounds; Benzenoids; Naphthalenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094451.txt b/BAFG/MSBNK-BAFG-CSL2311094451.txt index 9eff9faf9cd..9ffaabacd4f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094451.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094451.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C#C/C=C/CN(C)CC1=CC=CC2=CC=CC=C21)C(=O)O CH$IUPAC: InChI=1S/C21H23NO2/c1-21(2,20(23)24)14-7-4-8-15-22(3)16-18-12-9-11-17-10-5-6-13-19(17)18/h4-6,8-13H,15-16H2,1-3H3,(H,23,24)/b8-4+ CH$LINK: CAS 99473-14-0 CH$LINK: INCHIKEY DSPCPJFHUUUMEV-XBXARRHUSA-N +CH$LINK: ChemOnt CHEMONTID:0000023; Organic compounds; Benzenoids; Naphthalenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094452.txt b/BAFG/MSBNK-BAFG-CSL2311094452.txt index 19d164cd33e..1c2b9618e48 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094452.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094452.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C#C/C=C/CN(C)CC1=CC=CC2=CC=CC=C21)C(=O)O CH$IUPAC: InChI=1S/C21H23NO2/c1-21(2,20(23)24)14-7-4-8-15-22(3)16-18-12-9-11-17-10-5-6-13-19(17)18/h4-6,8-13H,15-16H2,1-3H3,(H,23,24)/b8-4+ CH$LINK: CAS 99473-14-0 CH$LINK: INCHIKEY DSPCPJFHUUUMEV-XBXARRHUSA-N +CH$LINK: ChemOnt CHEMONTID:0000023; Organic compounds; Benzenoids; Naphthalenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094453.txt b/BAFG/MSBNK-BAFG-CSL2311094453.txt index 354fa4f8d61..4d760f9a9d2 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094453.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094453.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C#C/C=C/CN(C)CC1=CC=CC2=CC=CC=C21)C(=O)O CH$IUPAC: InChI=1S/C21H23NO2/c1-21(2,20(23)24)14-7-4-8-15-22(3)16-18-12-9-11-17-10-5-6-13-19(17)18/h4-6,8-13H,15-16H2,1-3H3,(H,23,24)/b8-4+ CH$LINK: CAS 99473-14-0 CH$LINK: INCHIKEY DSPCPJFHUUUMEV-XBXARRHUSA-N +CH$LINK: ChemOnt CHEMONTID:0000023; Organic compounds; Benzenoids; Naphthalenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094454.txt b/BAFG/MSBNK-BAFG-CSL2311094454.txt index 4de4e76bd35..5ea4af41295 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094454.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094454.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C#C/C=C/CN(C)CC1=CC=CC2=CC=CC=C21)C(=O)O CH$IUPAC: InChI=1S/C21H23NO2/c1-21(2,20(23)24)14-7-4-8-15-22(3)16-18-12-9-11-17-10-5-6-13-19(17)18/h4-6,8-13H,15-16H2,1-3H3,(H,23,24)/b8-4+ CH$LINK: CAS 99473-14-0 CH$LINK: INCHIKEY DSPCPJFHUUUMEV-XBXARRHUSA-N +CH$LINK: ChemOnt CHEMONTID:0000023; Organic compounds; Benzenoids; Naphthalenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094455.txt b/BAFG/MSBNK-BAFG-CSL2311094455.txt index 1f3d1b46931..0b5191bbc45 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094455.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094455.txt @@ -15,6 +15,7 @@ CH$SMILES: N(c1ccccc1)c2ccc(Nc3ccccc3)cc2 CH$IUPAC: InChI=1S/C18H16N2/c1-3-7-15(8-4-1)19-17-11-13-18(14-12-17)20-16-9-5-2-6-10-16/h1-14,19-20H CH$LINK: CAS 74-31-7 CH$LINK: INCHIKEY UTGQNNCQYDRXCH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000284; Organic compounds; Benzenoids; Benzene and substituted derivatives; Aniline and substituted anilines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094456.txt b/BAFG/MSBNK-BAFG-CSL2311094456.txt index 902f7c06bb8..dd163a83493 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094456.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094456.txt @@ -15,6 +15,7 @@ CH$SMILES: N(c1ccccc1)c2ccc(Nc3ccccc3)cc2 CH$IUPAC: InChI=1S/C18H16N2/c1-3-7-15(8-4-1)19-17-11-13-18(14-12-17)20-16-9-5-2-6-10-16/h1-14,19-20H CH$LINK: CAS 74-31-7 CH$LINK: INCHIKEY UTGQNNCQYDRXCH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000284; Organic compounds; Benzenoids; Benzene and substituted derivatives; Aniline and substituted anilines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094457.txt b/BAFG/MSBNK-BAFG-CSL2311094457.txt index ffca4cacd82..96e65a24caa 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094457.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094457.txt @@ -15,6 +15,7 @@ CH$SMILES: N(c1ccccc1)c2ccc(Nc3ccccc3)cc2 CH$IUPAC: InChI=1S/C18H16N2/c1-3-7-15(8-4-1)19-17-11-13-18(14-12-17)20-16-9-5-2-6-10-16/h1-14,19-20H CH$LINK: CAS 74-31-7 CH$LINK: INCHIKEY UTGQNNCQYDRXCH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000284; Organic compounds; Benzenoids; Benzene and substituted derivatives; Aniline and substituted anilines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094458.txt b/BAFG/MSBNK-BAFG-CSL2311094458.txt index 68136ce2588..a719e8b52ab 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094458.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094458.txt @@ -15,6 +15,7 @@ CH$SMILES: N(c1ccccc1)c2ccc(Nc3ccccc3)cc2 CH$IUPAC: InChI=1S/C18H16N2/c1-3-7-15(8-4-1)19-17-11-13-18(14-12-17)20-16-9-5-2-6-10-16/h1-14,19-20H CH$LINK: CAS 74-31-7 CH$LINK: INCHIKEY UTGQNNCQYDRXCH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000284; Organic compounds; Benzenoids; Benzene and substituted derivatives; Aniline and substituted anilines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094459.txt b/BAFG/MSBNK-BAFG-CSL2311094459.txt index 62e61613208..421e1f26fee 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094459.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094459.txt @@ -15,6 +15,7 @@ CH$SMILES: N(c1ccccc1)c2ccc(Nc3ccccc3)cc2 CH$IUPAC: InChI=1S/C18H16N2/c1-3-7-15(8-4-1)19-17-11-13-18(14-12-17)20-16-9-5-2-6-10-16/h1-14,19-20H CH$LINK: CAS 74-31-7 CH$LINK: INCHIKEY UTGQNNCQYDRXCH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000284; Organic compounds; Benzenoids; Benzene and substituted derivatives; Aniline and substituted anilines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109446.txt b/BAFG/MSBNK-BAFG-CSL231109446.txt index 8add52d942e..8b1241d8cf7 100644 --- a/BAFG/MSBNK-BAFG-CSL231109446.txt +++ b/BAFG/MSBNK-BAFG-CSL231109446.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCC[N+](C)(C)Cc1ccccc1 CH$IUPAC: InChI=1S/C19H34N/c1-4-5-6-7-8-9-10-14-17-20(2,3)18-19-15-12-11-13-16-19/h11-13,15-16H,4-10,14,17-18H2,1-3H3/q+1 CH$LINK: CAS 48185-25-7 CH$LINK: INCHIKEY UARILQSOMYIQCM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094460.txt b/BAFG/MSBNK-BAFG-CSL2311094460.txt index 0406c387352..39583fc9b90 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094460.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094460.txt @@ -15,6 +15,7 @@ CH$SMILES: N(c1ccccc1)c2ccc(Nc3ccccc3)cc2 CH$IUPAC: InChI=1S/C18H16N2/c1-3-7-15(8-4-1)19-17-11-13-18(14-12-17)20-16-9-5-2-6-10-16/h1-14,19-20H CH$LINK: CAS 74-31-7 CH$LINK: INCHIKEY UTGQNNCQYDRXCH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000284; Organic compounds; Benzenoids; Benzene and substituted derivatives; Aniline and substituted anilines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094461.txt b/BAFG/MSBNK-BAFG-CSL2311094461.txt index 296b415ae4f..ac3ae421db1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094461.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094461.txt @@ -15,6 +15,7 @@ CH$SMILES: N(c1ccccc1)c2ccc(Nc3ccccc3)cc2 CH$IUPAC: InChI=1S/C18H16N2/c1-3-7-15(8-4-1)19-17-11-13-18(14-12-17)20-16-9-5-2-6-10-16/h1-14,19-20H CH$LINK: CAS 74-31-7 CH$LINK: INCHIKEY UTGQNNCQYDRXCH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000284; Organic compounds; Benzenoids; Benzene and substituted derivatives; Aniline and substituted anilines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094462.txt b/BAFG/MSBNK-BAFG-CSL2311094462.txt index 44f1a030cf4..591566c9e84 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094462.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094462.txt @@ -15,6 +15,7 @@ CH$SMILES: N(c1ccccc1)c2ccc(Nc3ccccc3)cc2 CH$IUPAC: InChI=1S/C18H16N2/c1-3-7-15(8-4-1)19-17-11-13-18(14-12-17)20-16-9-5-2-6-10-16/h1-14,19-20H CH$LINK: CAS 74-31-7 CH$LINK: INCHIKEY UTGQNNCQYDRXCH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000284; Organic compounds; Benzenoids; Benzene and substituted derivatives; Aniline and substituted anilines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094463.txt b/BAFG/MSBNK-BAFG-CSL2311094463.txt index 1c8052682ae..a86ac1301be 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094463.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094463.txt @@ -15,6 +15,7 @@ CH$SMILES: N(c1ccccc1)c2ccc(Nc3ccccc3)cc2 CH$IUPAC: InChI=1S/C18H16N2/c1-3-7-15(8-4-1)19-17-11-13-18(14-12-17)20-16-9-5-2-6-10-16/h1-14,19-20H CH$LINK: CAS 74-31-7 CH$LINK: INCHIKEY UTGQNNCQYDRXCH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000284; Organic compounds; Benzenoids; Benzene and substituted derivatives; Aniline and substituted anilines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094464.txt b/BAFG/MSBNK-BAFG-CSL2311094464.txt index 0261086b4ec..fba633e1ec9 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094464.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094464.txt @@ -15,6 +15,7 @@ CH$SMILES: N(c1ccccc1)c2ccc(Nc3ccccc3)cc2 CH$IUPAC: InChI=1S/C18H16N2/c1-3-7-15(8-4-1)19-17-11-13-18(14-12-17)20-16-9-5-2-6-10-16/h1-14,19-20H CH$LINK: CAS 74-31-7 CH$LINK: INCHIKEY UTGQNNCQYDRXCH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000284; Organic compounds; Benzenoids; Benzene and substituted derivatives; Aniline and substituted anilines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094465.txt b/BAFG/MSBNK-BAFG-CSL2311094465.txt index 29481d1388d..ee698d0d715 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094465.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094465.txt @@ -15,6 +15,7 @@ CH$SMILES: N(c1ccccc1)c2ccc(Nc3ccccc3)cc2 CH$IUPAC: InChI=1S/C18H16N2/c1-3-7-15(8-4-1)19-17-11-13-18(14-12-17)20-16-9-5-2-6-10-16/h1-14,19-20H CH$LINK: CAS 74-31-7 CH$LINK: INCHIKEY UTGQNNCQYDRXCH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000284; Organic compounds; Benzenoids; Benzene and substituted derivatives; Aniline and substituted anilines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094466.txt b/BAFG/MSBNK-BAFG-CSL2311094466.txt index 8e9b46cb898..acbd6cfe1e7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094466.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094466.txt @@ -15,6 +15,7 @@ CH$SMILES: N(c1ccccc1)c2ccc(Nc3ccccc3)cc2 CH$IUPAC: InChI=1S/C18H16N2/c1-3-7-15(8-4-1)19-17-11-13-18(14-12-17)20-16-9-5-2-6-10-16/h1-14,19-20H CH$LINK: CAS 74-31-7 CH$LINK: INCHIKEY UTGQNNCQYDRXCH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000284; Organic compounds; Benzenoids; Benzene and substituted derivatives; Aniline and substituted anilines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094467.txt b/BAFG/MSBNK-BAFG-CSL2311094467.txt index dda000de3c5..ad16d66816a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094467.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094467.txt @@ -15,6 +15,7 @@ CH$SMILES: N(c1ccccc1)c2ccc(Nc3ccccc3)cc2 CH$IUPAC: InChI=1S/C18H16N2/c1-3-7-15(8-4-1)19-17-11-13-18(14-12-17)20-16-9-5-2-6-10-16/h1-14,19-20H CH$LINK: CAS 74-31-7 CH$LINK: INCHIKEY UTGQNNCQYDRXCH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000284; Organic compounds; Benzenoids; Benzene and substituted derivatives; Aniline and substituted anilines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094468.txt b/BAFG/MSBNK-BAFG-CSL2311094468.txt index 4fdec563b51..ee33fb12bad 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094468.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094468.txt @@ -15,6 +15,7 @@ CH$SMILES: N(c1ccccc1)c2ccc(Nc3ccccc3)cc2 CH$IUPAC: InChI=1S/C18H16N2/c1-3-7-15(8-4-1)19-17-11-13-18(14-12-17)20-16-9-5-2-6-10-16/h1-14,19-20H CH$LINK: CAS 74-31-7 CH$LINK: INCHIKEY UTGQNNCQYDRXCH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000284; Organic compounds; Benzenoids; Benzene and substituted derivatives; Aniline and substituted anilines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094469.txt b/BAFG/MSBNK-BAFG-CSL2311094469.txt index 733f70a2e9d..a9a177bec41 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094469.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094469.txt @@ -15,6 +15,7 @@ CH$SMILES: N(c1ccccc1)c2ccc(Nc3ccccc3)cc2 CH$IUPAC: InChI=1S/C18H16N2/c1-3-7-15(8-4-1)19-17-11-13-18(14-12-17)20-16-9-5-2-6-10-16/h1-14,19-20H CH$LINK: CAS 74-31-7 CH$LINK: INCHIKEY UTGQNNCQYDRXCH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000284; Organic compounds; Benzenoids; Benzene and substituted derivatives; Aniline and substituted anilines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109447.txt b/BAFG/MSBNK-BAFG-CSL231109447.txt index dff9753cb31..9ac1f8c3be1 100644 --- a/BAFG/MSBNK-BAFG-CSL231109447.txt +++ b/BAFG/MSBNK-BAFG-CSL231109447.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCC[N+](C)(C)Cc1ccccc1 CH$IUPAC: InChI=1S/C19H34N/c1-4-5-6-7-8-9-10-14-17-20(2,3)18-19-15-12-11-13-16-19/h11-13,15-16H,4-10,14,17-18H2,1-3H3/q+1 CH$LINK: CAS 48185-25-7 CH$LINK: INCHIKEY UARILQSOMYIQCM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094470.txt b/BAFG/MSBNK-BAFG-CSL2311094470.txt index 684ea5a7e56..d63b13e1bc9 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094470.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094470.txt @@ -15,6 +15,7 @@ CH$SMILES: N(c1ccccc1)c2ccc(Nc3ccccc3)cc2 CH$IUPAC: InChI=1S/C18H16N2/c1-3-7-15(8-4-1)19-17-11-13-18(14-12-17)20-16-9-5-2-6-10-16/h1-14,19-20H CH$LINK: CAS 74-31-7 CH$LINK: INCHIKEY UTGQNNCQYDRXCH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000284; Organic compounds; Benzenoids; Benzene and substituted derivatives; Aniline and substituted anilines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094471.txt b/BAFG/MSBNK-BAFG-CSL2311094471.txt index 0b32013f794..51b8fee718f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094471.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094471.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C1N=CN=C2NNC=C12 CH$IUPAC: InChI=1S/C5H4N4O/c10-5-3-1-8-9-4(3)6-2-7-5/h1-2H,(H2,6,7,8,9,10) CH$LINK: CAS 315-30-0 CH$LINK: INCHIKEY OFCNXPDARWKPPY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004387; Organic compounds; Organoheterocyclic compounds; Pyrazolopyrimidines; Pyrazolo[3,4-d]pyrimidines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094472.txt b/BAFG/MSBNK-BAFG-CSL2311094472.txt index 4eda25e25fa..8a08cc12121 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094472.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094472.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C1N=CN=C2NNC=C12 CH$IUPAC: InChI=1S/C5H4N4O/c10-5-3-1-8-9-4(3)6-2-7-5/h1-2H,(H2,6,7,8,9,10) CH$LINK: CAS 315-30-0 CH$LINK: INCHIKEY OFCNXPDARWKPPY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004387; Organic compounds; Organoheterocyclic compounds; Pyrazolopyrimidines; Pyrazolo[3,4-d]pyrimidines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094473.txt b/BAFG/MSBNK-BAFG-CSL2311094473.txt index ce6dcad4b00..2c8757e7b57 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094473.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094473.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C1N=CN=C2NNC=C12 CH$IUPAC: InChI=1S/C5H4N4O/c10-5-3-1-8-9-4(3)6-2-7-5/h1-2H,(H2,6,7,8,9,10) CH$LINK: CAS 315-30-0 CH$LINK: INCHIKEY OFCNXPDARWKPPY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004387; Organic compounds; Organoheterocyclic compounds; Pyrazolopyrimidines; Pyrazolo[3,4-d]pyrimidines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094474.txt b/BAFG/MSBNK-BAFG-CSL2311094474.txt index 99e58103558..91ed337c018 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094474.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094474.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C1N=CN=C2NNC=C12 CH$IUPAC: InChI=1S/C5H4N4O/c10-5-3-1-8-9-4(3)6-2-7-5/h1-2H,(H2,6,7,8,9,10) CH$LINK: CAS 315-30-0 CH$LINK: INCHIKEY OFCNXPDARWKPPY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004387; Organic compounds; Organoheterocyclic compounds; Pyrazolopyrimidines; Pyrazolo[3,4-d]pyrimidines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094475.txt b/BAFG/MSBNK-BAFG-CSL2311094475.txt index fb0a39d20be..3291e4b4eab 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094475.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094475.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C1N=CN=C2NNC=C12 CH$IUPAC: InChI=1S/C5H4N4O/c10-5-3-1-8-9-4(3)6-2-7-5/h1-2H,(H2,6,7,8,9,10) CH$LINK: CAS 315-30-0 CH$LINK: INCHIKEY OFCNXPDARWKPPY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004387; Organic compounds; Organoheterocyclic compounds; Pyrazolopyrimidines; Pyrazolo[3,4-d]pyrimidines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094476.txt b/BAFG/MSBNK-BAFG-CSL2311094476.txt index 0a7b4181eb0..de2bc720823 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094476.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094476.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)C1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@H](O)C[C@]12C CH$IUPAC: InChI=1S/C21H30O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)19(15)18(24)11-21(16,17)3/h10,15-19,24H,4-9,11H2,1-3H3/t15-,16?,17-,18+,19+,20-,21+/m0/s1 CH$LINK: CAS 80-75-1 CH$LINK: INCHIKEY BFZHCUBIASXHPK-ODYOLWGQSA-N +CH$LINK: ChemOnt CHEMONTID:0003569; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Pregnane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094477.txt b/BAFG/MSBNK-BAFG-CSL2311094477.txt index 46fc0e60a3d..edb0151edb1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094477.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094477.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)C1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@H](O)C[C@]12C CH$IUPAC: InChI=1S/C21H30O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)19(15)18(24)11-21(16,17)3/h10,15-19,24H,4-9,11H2,1-3H3/t15-,16?,17-,18+,19+,20-,21+/m0/s1 CH$LINK: CAS 80-75-1 CH$LINK: INCHIKEY BFZHCUBIASXHPK-ODYOLWGQSA-N +CH$LINK: ChemOnt CHEMONTID:0003569; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Pregnane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094478.txt b/BAFG/MSBNK-BAFG-CSL2311094478.txt index 957c0633cca..c466237420c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094478.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094478.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)C1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@H](O)C[C@]12C CH$IUPAC: InChI=1S/C21H30O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)19(15)18(24)11-21(16,17)3/h10,15-19,24H,4-9,11H2,1-3H3/t15-,16?,17-,18+,19+,20-,21+/m0/s1 CH$LINK: CAS 80-75-1 CH$LINK: INCHIKEY BFZHCUBIASXHPK-ODYOLWGQSA-N +CH$LINK: ChemOnt CHEMONTID:0003569; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Pregnane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094479.txt b/BAFG/MSBNK-BAFG-CSL2311094479.txt index e6102eb15e8..60251fb0b07 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094479.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094479.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)C1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@H](O)C[C@]12C CH$IUPAC: InChI=1S/C21H30O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)19(15)18(24)11-21(16,17)3/h10,15-19,24H,4-9,11H2,1-3H3/t15-,16?,17-,18+,19+,20-,21+/m0/s1 CH$LINK: CAS 80-75-1 CH$LINK: INCHIKEY BFZHCUBIASXHPK-ODYOLWGQSA-N +CH$LINK: ChemOnt CHEMONTID:0003569; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Pregnane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109448.txt b/BAFG/MSBNK-BAFG-CSL231109448.txt index bad00af0bff..be6df6c87fa 100644 --- a/BAFG/MSBNK-BAFG-CSL231109448.txt +++ b/BAFG/MSBNK-BAFG-CSL231109448.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCC[N+](C)(C)Cc1ccccc1 CH$IUPAC: InChI=1S/C19H34N/c1-4-5-6-7-8-9-10-14-17-20(2,3)18-19-15-12-11-13-16-19/h11-13,15-16H,4-10,14,17-18H2,1-3H3/q+1 CH$LINK: CAS 48185-25-7 CH$LINK: INCHIKEY UARILQSOMYIQCM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094480.txt b/BAFG/MSBNK-BAFG-CSL2311094480.txt index 03dafda5e00..6b96dd20782 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094480.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094480.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)C1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@H](O)C[C@]12C CH$IUPAC: InChI=1S/C21H30O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)19(15)18(24)11-21(16,17)3/h10,15-19,24H,4-9,11H2,1-3H3/t15-,16?,17-,18+,19+,20-,21+/m0/s1 CH$LINK: CAS 80-75-1 CH$LINK: INCHIKEY BFZHCUBIASXHPK-ODYOLWGQSA-N +CH$LINK: ChemOnt CHEMONTID:0003569; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Pregnane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094481.txt b/BAFG/MSBNK-BAFG-CSL2311094481.txt index eb39d862148..52ee8beea64 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094481.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094481.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)C1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@H](O)C[C@]12C CH$IUPAC: InChI=1S/C21H30O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)19(15)18(24)11-21(16,17)3/h10,15-19,24H,4-9,11H2,1-3H3/t15-,16?,17-,18+,19+,20-,21+/m0/s1 CH$LINK: CAS 80-75-1 CH$LINK: INCHIKEY BFZHCUBIASXHPK-ODYOLWGQSA-N +CH$LINK: ChemOnt CHEMONTID:0003569; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Pregnane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094482.txt b/BAFG/MSBNK-BAFG-CSL2311094482.txt index a574145789e..ad8d0e394b8 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094482.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094482.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)C1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@H](O)C[C@]12C CH$IUPAC: InChI=1S/C21H30O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)19(15)18(24)11-21(16,17)3/h10,15-19,24H,4-9,11H2,1-3H3/t15-,16?,17-,18+,19+,20-,21+/m0/s1 CH$LINK: CAS 80-75-1 CH$LINK: INCHIKEY BFZHCUBIASXHPK-ODYOLWGQSA-N +CH$LINK: ChemOnt CHEMONTID:0003569; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Pregnane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094483.txt b/BAFG/MSBNK-BAFG-CSL2311094483.txt index f2111e01562..c56e7d27fad 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094483.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094483.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)C1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@H](O)C[C@]12C CH$IUPAC: InChI=1S/C21H30O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)19(15)18(24)11-21(16,17)3/h10,15-19,24H,4-9,11H2,1-3H3/t15-,16?,17-,18+,19+,20-,21+/m0/s1 CH$LINK: CAS 80-75-1 CH$LINK: INCHIKEY BFZHCUBIASXHPK-ODYOLWGQSA-N +CH$LINK: ChemOnt CHEMONTID:0003569; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Pregnane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094484.txt b/BAFG/MSBNK-BAFG-CSL2311094484.txt index e8c19f453cf..8db9a057bba 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094484.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094484.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)C1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@H](O)C[C@]12C CH$IUPAC: InChI=1S/C21H30O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)19(15)18(24)11-21(16,17)3/h10,15-19,24H,4-9,11H2,1-3H3/t15-,16?,17-,18+,19+,20-,21+/m0/s1 CH$LINK: CAS 80-75-1 CH$LINK: INCHIKEY BFZHCUBIASXHPK-ODYOLWGQSA-N +CH$LINK: ChemOnt CHEMONTID:0003569; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Pregnane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094485.txt b/BAFG/MSBNK-BAFG-CSL2311094485.txt index 416a0be9170..45570db26e4 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094485.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094485.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)C1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@H](O)C[C@]12C CH$IUPAC: InChI=1S/C21H30O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)19(15)18(24)11-21(16,17)3/h10,15-19,24H,4-9,11H2,1-3H3/t15-,16?,17-,18+,19+,20-,21+/m0/s1 CH$LINK: CAS 80-75-1 CH$LINK: INCHIKEY BFZHCUBIASXHPK-ODYOLWGQSA-N +CH$LINK: ChemOnt CHEMONTID:0003569; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Pregnane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094486.txt b/BAFG/MSBNK-BAFG-CSL2311094486.txt index 697f0e46e26..24dc265c593 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094486.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094486.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)C1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@H](O)C[C@]12C CH$IUPAC: InChI=1S/C21H30O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)19(15)18(24)11-21(16,17)3/h10,15-19,24H,4-9,11H2,1-3H3/t15-,16?,17-,18+,19+,20-,21+/m0/s1 CH$LINK: CAS 80-75-1 CH$LINK: INCHIKEY BFZHCUBIASXHPK-ODYOLWGQSA-N +CH$LINK: ChemOnt CHEMONTID:0003569; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Pregnane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094487.txt b/BAFG/MSBNK-BAFG-CSL2311094487.txt index dc5ea3284d2..0908d83c8c4 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094487.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094487.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)C1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@H](O)C[C@]12C CH$IUPAC: InChI=1S/C21H30O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)19(15)18(24)11-21(16,17)3/h10,15-19,24H,4-9,11H2,1-3H3/t15-,16?,17-,18+,19+,20-,21+/m0/s1 CH$LINK: CAS 80-75-1 CH$LINK: INCHIKEY BFZHCUBIASXHPK-ODYOLWGQSA-N +CH$LINK: ChemOnt CHEMONTID:0003569; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Pregnane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094488.txt b/BAFG/MSBNK-BAFG-CSL2311094488.txt index 9c7340eae34..3294435b253 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094488.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094488.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)C1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@H](O)C[C@]12C CH$IUPAC: InChI=1S/C21H30O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)19(15)18(24)11-21(16,17)3/h10,15-19,24H,4-9,11H2,1-3H3/t15-,16?,17-,18+,19+,20-,21+/m0/s1 CH$LINK: CAS 80-75-1 CH$LINK: INCHIKEY BFZHCUBIASXHPK-ODYOLWGQSA-N +CH$LINK: ChemOnt CHEMONTID:0003569; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Pregnane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094489.txt b/BAFG/MSBNK-BAFG-CSL2311094489.txt index 0b092bfe3be..6fe0d45e60a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094489.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094489.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)C1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@H](O)C[C@]12C CH$IUPAC: InChI=1S/C21H30O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)19(15)18(24)11-21(16,17)3/h10,15-19,24H,4-9,11H2,1-3H3/t15-,16?,17-,18+,19+,20-,21+/m0/s1 CH$LINK: CAS 80-75-1 CH$LINK: INCHIKEY BFZHCUBIASXHPK-ODYOLWGQSA-N +CH$LINK: ChemOnt CHEMONTID:0003569; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Pregnane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109449.txt b/BAFG/MSBNK-BAFG-CSL231109449.txt index a2fd0a8b405..24b4c766930 100644 --- a/BAFG/MSBNK-BAFG-CSL231109449.txt +++ b/BAFG/MSBNK-BAFG-CSL231109449.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCC[N+](C)(C)Cc1ccccc1 CH$IUPAC: InChI=1S/C19H34N/c1-4-5-6-7-8-9-10-14-17-20(2,3)18-19-15-12-11-13-16-19/h11-13,15-16H,4-10,14,17-18H2,1-3H3/q+1 CH$LINK: CAS 48185-25-7 CH$LINK: INCHIKEY UARILQSOMYIQCM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094490.txt b/BAFG/MSBNK-BAFG-CSL2311094490.txt index bc7ee905f91..de913ad4a49 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094490.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094490.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)C1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@H](O)C[C@]12C CH$IUPAC: InChI=1S/C21H30O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)19(15)18(24)11-21(16,17)3/h10,15-19,24H,4-9,11H2,1-3H3/t15-,16?,17-,18+,19+,20-,21+/m0/s1 CH$LINK: CAS 80-75-1 CH$LINK: INCHIKEY BFZHCUBIASXHPK-ODYOLWGQSA-N +CH$LINK: ChemOnt CHEMONTID:0003569; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Pregnane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094491.txt b/BAFG/MSBNK-BAFG-CSL2311094491.txt index fcd62126714..addb501dc96 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094491.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094491.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)C1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@H](O)C[C@]12C CH$IUPAC: InChI=1S/C21H30O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)19(15)18(24)11-21(16,17)3/h10,15-19,24H,4-9,11H2,1-3H3/t15-,16?,17-,18+,19+,20-,21+/m0/s1 CH$LINK: CAS 80-75-1 CH$LINK: INCHIKEY BFZHCUBIASXHPK-ODYOLWGQSA-N +CH$LINK: ChemOnt CHEMONTID:0003569; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Pregnane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094492.txt b/BAFG/MSBNK-BAFG-CSL2311094492.txt index 6e3c04287a0..9ff3328b5f5 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094492.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094492.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc2[C@H]3CC[C@@]4(C)[C@@H](CC[C@@]4(O)C#C)[C@@H]3CCc2c1 CH$IUPAC: InChI=1S/C21H26O2/c1-4-21(22)12-10-19-18-7-5-14-13-15(23-3)6-8-16(14)17(18)9-11-20(19,21)2/h1,6,8,13,17-19,22H,5,7,9-12H2,2-3H3/t17-,18-,19+,20+,21+/m1/s1 CH$LINK: CAS 72-33-3 CH$LINK: INCHIKEY IMSSROKUHAOUJS-MJCUULBUSA-N +CH$LINK: ChemOnt CHEMONTID:0001466; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Estrane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094493.txt b/BAFG/MSBNK-BAFG-CSL2311094493.txt index 1973a742f53..6bda5c882db 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094493.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094493.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc2[C@H]3CC[C@@]4(C)[C@@H](CC[C@@]4(O)C#C)[C@@H]3CCc2c1 CH$IUPAC: InChI=1S/C21H26O2/c1-4-21(22)12-10-19-18-7-5-14-13-15(23-3)6-8-16(14)17(18)9-11-20(19,21)2/h1,6,8,13,17-19,22H,5,7,9-12H2,2-3H3/t17-,18-,19+,20+,21+/m1/s1 CH$LINK: CAS 72-33-3 CH$LINK: INCHIKEY IMSSROKUHAOUJS-MJCUULBUSA-N +CH$LINK: ChemOnt CHEMONTID:0001466; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Estrane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094494.txt b/BAFG/MSBNK-BAFG-CSL2311094494.txt index 8baee37c685..9462cc02777 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094494.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094494.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc2[C@H]3CC[C@@]4(C)[C@@H](CC[C@@]4(O)C#C)[C@@H]3CCc2c1 CH$IUPAC: InChI=1S/C21H26O2/c1-4-21(22)12-10-19-18-7-5-14-13-15(23-3)6-8-16(14)17(18)9-11-20(19,21)2/h1,6,8,13,17-19,22H,5,7,9-12H2,2-3H3/t17-,18-,19+,20+,21+/m1/s1 CH$LINK: CAS 72-33-3 CH$LINK: INCHIKEY IMSSROKUHAOUJS-MJCUULBUSA-N +CH$LINK: ChemOnt CHEMONTID:0001466; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Estrane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094495.txt b/BAFG/MSBNK-BAFG-CSL2311094495.txt index 5b3c8942cad..935e5c00618 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094495.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094495.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc2[C@H]3CC[C@@]4(C)[C@@H](CC[C@@]4(O)C#C)[C@@H]3CCc2c1 CH$IUPAC: InChI=1S/C21H26O2/c1-4-21(22)12-10-19-18-7-5-14-13-15(23-3)6-8-16(14)17(18)9-11-20(19,21)2/h1,6,8,13,17-19,22H,5,7,9-12H2,2-3H3/t17-,18-,19+,20+,21+/m1/s1 CH$LINK: CAS 72-33-3 CH$LINK: INCHIKEY IMSSROKUHAOUJS-MJCUULBUSA-N +CH$LINK: ChemOnt CHEMONTID:0001466; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Estrane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094496.txt b/BAFG/MSBNK-BAFG-CSL2311094496.txt index 329f392cea9..2a8e782bb1e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094496.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094496.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc2[C@H]3CC[C@@]4(C)[C@@H](CC[C@@]4(O)C#C)[C@@H]3CCc2c1 CH$IUPAC: InChI=1S/C21H26O2/c1-4-21(22)12-10-19-18-7-5-14-13-15(23-3)6-8-16(14)17(18)9-11-20(19,21)2/h1,6,8,13,17-19,22H,5,7,9-12H2,2-3H3/t17-,18-,19+,20+,21+/m1/s1 CH$LINK: CAS 72-33-3 CH$LINK: INCHIKEY IMSSROKUHAOUJS-MJCUULBUSA-N +CH$LINK: ChemOnt CHEMONTID:0001466; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Estrane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094497.txt b/BAFG/MSBNK-BAFG-CSL2311094497.txt index 0538242da86..dfbc2e5d1b4 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094497.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094497.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc2[C@H]3CC[C@@]4(C)[C@@H](CC[C@@]4(O)C#C)[C@@H]3CCc2c1 CH$IUPAC: InChI=1S/C21H26O2/c1-4-21(22)12-10-19-18-7-5-14-13-15(23-3)6-8-16(14)17(18)9-11-20(19,21)2/h1,6,8,13,17-19,22H,5,7,9-12H2,2-3H3/t17-,18-,19+,20+,21+/m1/s1 CH$LINK: CAS 72-33-3 CH$LINK: INCHIKEY IMSSROKUHAOUJS-MJCUULBUSA-N +CH$LINK: ChemOnt CHEMONTID:0001466; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Estrane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094498.txt b/BAFG/MSBNK-BAFG-CSL2311094498.txt index a9bb82dfb24..a3de4a12b67 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094498.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094498.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc2[C@H]3CC[C@@]4(C)[C@@H](CC[C@@]4(O)C#C)[C@@H]3CCc2c1 CH$IUPAC: InChI=1S/C21H26O2/c1-4-21(22)12-10-19-18-7-5-14-13-15(23-3)6-8-16(14)17(18)9-11-20(19,21)2/h1,6,8,13,17-19,22H,5,7,9-12H2,2-3H3/t17-,18-,19+,20+,21+/m1/s1 CH$LINK: CAS 72-33-3 CH$LINK: INCHIKEY IMSSROKUHAOUJS-MJCUULBUSA-N +CH$LINK: ChemOnt CHEMONTID:0001466; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Estrane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094499.txt b/BAFG/MSBNK-BAFG-CSL2311094499.txt index da06ed07671..5c64c1cbd74 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094499.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094499.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc2[C@H]3CC[C@@]4(C)[C@@H](CC[C@@]4(O)C#C)[C@@H]3CCc2c1 CH$IUPAC: InChI=1S/C21H26O2/c1-4-21(22)12-10-19-18-7-5-14-13-15(23-3)6-8-16(14)17(18)9-11-20(19,21)2/h1,6,8,13,17-19,22H,5,7,9-12H2,2-3H3/t17-,18-,19+,20+,21+/m1/s1 CH$LINK: CAS 72-33-3 CH$LINK: INCHIKEY IMSSROKUHAOUJS-MJCUULBUSA-N +CH$LINK: ChemOnt CHEMONTID:0001466; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Estrane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23110945.txt b/BAFG/MSBNK-BAFG-CSL23110945.txt index 83d7f6bce79..7cc6d8a35bb 100644 --- a/BAFG/MSBNK-BAFG-CSL23110945.txt +++ b/BAFG/MSBNK-BAFG-CSL23110945.txt @@ -15,6 +15,7 @@ CH$SMILES: C[N+](C)(C)Cc1ccc(cc1)C=C CH$IUPAC: InChI=1S/C12H18N/c1-5-11-6-8-12(9-7-11)10-13(2,3)4/h5-9H,1,10H2,2-4H3/q+1 CH$LINK: CAS 46231-82-7 CH$LINK: INCHIKEY WIKAJTNLVCYEQJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109450.txt b/BAFG/MSBNK-BAFG-CSL231109450.txt index 4fc05b9dd98..a0af193f6e0 100644 --- a/BAFG/MSBNK-BAFG-CSL231109450.txt +++ b/BAFG/MSBNK-BAFG-CSL231109450.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCC[N+](C)(C)Cc1ccccc1 CH$IUPAC: InChI=1S/C19H34N/c1-4-5-6-7-8-9-10-14-17-20(2,3)18-19-15-12-11-13-16-19/h11-13,15-16H,4-10,14,17-18H2,1-3H3/q+1 CH$LINK: CAS 48185-25-7 CH$LINK: INCHIKEY UARILQSOMYIQCM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094500.txt b/BAFG/MSBNK-BAFG-CSL2311094500.txt index f38448dbbe0..e0070f9c2d8 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094500.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094500.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc2[C@H]3CC[C@@]4(C)[C@@H](CC[C@@]4(O)C#C)[C@@H]3CCc2c1 CH$IUPAC: InChI=1S/C21H26O2/c1-4-21(22)12-10-19-18-7-5-14-13-15(23-3)6-8-16(14)17(18)9-11-20(19,21)2/h1,6,8,13,17-19,22H,5,7,9-12H2,2-3H3/t17-,18-,19+,20+,21+/m1/s1 CH$LINK: CAS 72-33-3 CH$LINK: INCHIKEY IMSSROKUHAOUJS-MJCUULBUSA-N +CH$LINK: ChemOnt CHEMONTID:0001466; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Estrane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094501.txt b/BAFG/MSBNK-BAFG-CSL2311094501.txt index 7a4f393a9e9..67db6f18c67 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094501.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094501.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc2[C@H]3CC[C@@]4(C)[C@@H](CC[C@@]4(O)C#C)[C@@H]3CCc2c1 CH$IUPAC: InChI=1S/C21H26O2/c1-4-21(22)12-10-19-18-7-5-14-13-15(23-3)6-8-16(14)17(18)9-11-20(19,21)2/h1,6,8,13,17-19,22H,5,7,9-12H2,2-3H3/t17-,18-,19+,20+,21+/m1/s1 CH$LINK: CAS 72-33-3 CH$LINK: INCHIKEY IMSSROKUHAOUJS-MJCUULBUSA-N +CH$LINK: ChemOnt CHEMONTID:0001466; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Estrane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094502.txt b/BAFG/MSBNK-BAFG-CSL2311094502.txt index 01fe476b0de..0b249e3df7b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094502.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094502.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc2[C@H]3CC[C@@]4(C)[C@@H](CC[C@@]4(O)C#C)[C@@H]3CCc2c1 CH$IUPAC: InChI=1S/C21H26O2/c1-4-21(22)12-10-19-18-7-5-14-13-15(23-3)6-8-16(14)17(18)9-11-20(19,21)2/h1,6,8,13,17-19,22H,5,7,9-12H2,2-3H3/t17-,18-,19+,20+,21+/m1/s1 CH$LINK: CAS 72-33-3 CH$LINK: INCHIKEY IMSSROKUHAOUJS-MJCUULBUSA-N +CH$LINK: ChemOnt CHEMONTID:0001466; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Estrane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094503.txt b/BAFG/MSBNK-BAFG-CSL2311094503.txt index a3c39ac52be..9b4b40b50b9 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094503.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094503.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc2[C@H]3CC[C@@]4(C)[C@@H](CC[C@@]4(O)C#C)[C@@H]3CCc2c1 CH$IUPAC: InChI=1S/C21H26O2/c1-4-21(22)12-10-19-18-7-5-14-13-15(23-3)6-8-16(14)17(18)9-11-20(19,21)2/h1,6,8,13,17-19,22H,5,7,9-12H2,2-3H3/t17-,18-,19+,20+,21+/m1/s1 CH$LINK: CAS 72-33-3 CH$LINK: INCHIKEY IMSSROKUHAOUJS-MJCUULBUSA-N +CH$LINK: ChemOnt CHEMONTID:0001466; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Estrane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094504.txt b/BAFG/MSBNK-BAFG-CSL2311094504.txt index c18d9b71222..6d38a9a3407 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094504.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094504.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc2[C@H]3CC[C@@]4(C)[C@@H](CC[C@@]4(O)C#C)[C@@H]3CCc2c1 CH$IUPAC: InChI=1S/C21H26O2/c1-4-21(22)12-10-19-18-7-5-14-13-15(23-3)6-8-16(14)17(18)9-11-20(19,21)2/h1,6,8,13,17-19,22H,5,7,9-12H2,2-3H3/t17-,18-,19+,20+,21+/m1/s1 CH$LINK: CAS 72-33-3 CH$LINK: INCHIKEY IMSSROKUHAOUJS-MJCUULBUSA-N +CH$LINK: ChemOnt CHEMONTID:0001466; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Estrane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094505.txt b/BAFG/MSBNK-BAFG-CSL2311094505.txt index a594176559c..33554e5dc79 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094505.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094505.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc(OC)cc1 CH$IUPAC: InChI=1S/C8H10O2/c1-9-7-3-5-8(10-2)6-4-7/h3-6H,1-2H3 CH$LINK: CAS 150-78-7 CH$LINK: INCHIKEY OHBQPCCCRFSCAX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004113; Organic compounds; Benzenoids; Benzene and substituted derivatives; Methoxybenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094506.txt b/BAFG/MSBNK-BAFG-CSL2311094506.txt index e326e7b33ca..ce8feba1d01 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094506.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094506.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc(OC)cc1 CH$IUPAC: InChI=1S/C8H10O2/c1-9-7-3-5-8(10-2)6-4-7/h3-6H,1-2H3 CH$LINK: CAS 150-78-7 CH$LINK: INCHIKEY OHBQPCCCRFSCAX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004113; Organic compounds; Benzenoids; Benzene and substituted derivatives; Methoxybenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094507.txt b/BAFG/MSBNK-BAFG-CSL2311094507.txt index 15fbebc3568..a69e7ca882c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094507.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094507.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc(OC)cc1 CH$IUPAC: InChI=1S/C8H10O2/c1-9-7-3-5-8(10-2)6-4-7/h3-6H,1-2H3 CH$LINK: CAS 150-78-7 CH$LINK: INCHIKEY OHBQPCCCRFSCAX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004113; Organic compounds; Benzenoids; Benzene and substituted derivatives; Methoxybenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094508.txt b/BAFG/MSBNK-BAFG-CSL2311094508.txt index 9f423de6348..e51c1f1c399 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094508.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094508.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc(OC)cc1 CH$IUPAC: InChI=1S/C8H10O2/c1-9-7-3-5-8(10-2)6-4-7/h3-6H,1-2H3 CH$LINK: CAS 150-78-7 CH$LINK: INCHIKEY OHBQPCCCRFSCAX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004113; Organic compounds; Benzenoids; Benzene and substituted derivatives; Methoxybenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094509.txt b/BAFG/MSBNK-BAFG-CSL2311094509.txt index 7fbd6beaa92..996c95946c2 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094509.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094509.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc(OC)cc1 CH$IUPAC: InChI=1S/C8H10O2/c1-9-7-3-5-8(10-2)6-4-7/h3-6H,1-2H3 CH$LINK: CAS 150-78-7 CH$LINK: INCHIKEY OHBQPCCCRFSCAX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004113; Organic compounds; Benzenoids; Benzene and substituted derivatives; Methoxybenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109451.txt b/BAFG/MSBNK-BAFG-CSL231109451.txt index 9b234d2b3ff..27db731a2cc 100644 --- a/BAFG/MSBNK-BAFG-CSL231109451.txt +++ b/BAFG/MSBNK-BAFG-CSL231109451.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCC[N+](C)(C)Cc1ccccc1 CH$IUPAC: InChI=1S/C19H34N/c1-4-5-6-7-8-9-10-14-17-20(2,3)18-19-15-12-11-13-16-19/h11-13,15-16H,4-10,14,17-18H2,1-3H3/q+1 CH$LINK: CAS 48185-25-7 CH$LINK: INCHIKEY UARILQSOMYIQCM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094510.txt b/BAFG/MSBNK-BAFG-CSL2311094510.txt index e88cc187148..d601bb18de9 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094510.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094510.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc(OC)cc1 CH$IUPAC: InChI=1S/C8H10O2/c1-9-7-3-5-8(10-2)6-4-7/h3-6H,1-2H3 CH$LINK: CAS 150-78-7 CH$LINK: INCHIKEY OHBQPCCCRFSCAX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004113; Organic compounds; Benzenoids; Benzene and substituted derivatives; Methoxybenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094511.txt b/BAFG/MSBNK-BAFG-CSL2311094511.txt index 231c1b95940..f799e6d0f86 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094511.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094511.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc(OC)cc1 CH$IUPAC: InChI=1S/C8H10O2/c1-9-7-3-5-8(10-2)6-4-7/h3-6H,1-2H3 CH$LINK: CAS 150-78-7 CH$LINK: INCHIKEY OHBQPCCCRFSCAX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004113; Organic compounds; Benzenoids; Benzene and substituted derivatives; Methoxybenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094512.txt b/BAFG/MSBNK-BAFG-CSL2311094512.txt index 627644330ff..d43ac98d338 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094512.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094512.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc(OC)cc1 CH$IUPAC: InChI=1S/C8H10O2/c1-9-7-3-5-8(10-2)6-4-7/h3-6H,1-2H3 CH$LINK: CAS 150-78-7 CH$LINK: INCHIKEY OHBQPCCCRFSCAX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004113; Organic compounds; Benzenoids; Benzene and substituted derivatives; Methoxybenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094513.txt b/BAFG/MSBNK-BAFG-CSL2311094513.txt index e0fa01d146e..7538109d679 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094513.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094513.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2) CH$IUPAC: InChI=1S/C38H72N2O12/c1-15-27-38(10,46)31(42)24(6)40(13)19-20(2)17-36(8,45)33(52-35-29(41)26(39(11)12)16-21(3)48-35)22(4)30(23(5)34(44)50-27)51-28-18-37(9,47-14)32(43)25(7)49-28/h20-33,35,41-43,45-46H,15-19H2,1-14H3/t20-,21-,22?,23-,24-,25+,26+,27-,28+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1 CH$LINK: CAS 83905-01-5 CH$LINK: INCHIKEY MQTOSJVFKKJCRP-OHJWJPDZSA-N +CH$LINK: ChemOnt CHEMONTID:0000011; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbohydrates and carbohydrate conjugates AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094514.txt b/BAFG/MSBNK-BAFG-CSL2311094514.txt index 308579d4e71..6606bd72d0a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094514.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094514.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2) CH$IUPAC: InChI=1S/C38H72N2O12/c1-15-27-38(10,46)31(42)24(6)40(13)19-20(2)17-36(8,45)33(52-35-29(41)26(39(11)12)16-21(3)48-35)22(4)30(23(5)34(44)50-27)51-28-18-37(9,47-14)32(43)25(7)49-28/h20-33,35,41-43,45-46H,15-19H2,1-14H3/t20-,21-,22?,23-,24-,25+,26+,27-,28+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1 CH$LINK: CAS 83905-01-5 CH$LINK: INCHIKEY MQTOSJVFKKJCRP-OHJWJPDZSA-N +CH$LINK: ChemOnt CHEMONTID:0000011; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbohydrates and carbohydrate conjugates AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094515.txt b/BAFG/MSBNK-BAFG-CSL2311094515.txt index 0fb76743399..f0ea32512e4 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094515.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094515.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2) CH$IUPAC: InChI=1S/C38H72N2O12/c1-15-27-38(10,46)31(42)24(6)40(13)19-20(2)17-36(8,45)33(52-35-29(41)26(39(11)12)16-21(3)48-35)22(4)30(23(5)34(44)50-27)51-28-18-37(9,47-14)32(43)25(7)49-28/h20-33,35,41-43,45-46H,15-19H2,1-14H3/t20-,21-,22?,23-,24-,25+,26+,27-,28+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1 CH$LINK: CAS 83905-01-5 CH$LINK: INCHIKEY MQTOSJVFKKJCRP-OHJWJPDZSA-N +CH$LINK: ChemOnt CHEMONTID:0000011; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbohydrates and carbohydrate conjugates AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094516.txt b/BAFG/MSBNK-BAFG-CSL2311094516.txt index 1b476088250..4311e6cde6e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094516.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094516.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2) CH$IUPAC: InChI=1S/C38H72N2O12/c1-15-27-38(10,46)31(42)24(6)40(13)19-20(2)17-36(8,45)33(52-35-29(41)26(39(11)12)16-21(3)48-35)22(4)30(23(5)34(44)50-27)51-28-18-37(9,47-14)32(43)25(7)49-28/h20-33,35,41-43,45-46H,15-19H2,1-14H3/t20-,21-,22?,23-,24-,25+,26+,27-,28+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1 CH$LINK: CAS 83905-01-5 CH$LINK: INCHIKEY MQTOSJVFKKJCRP-OHJWJPDZSA-N +CH$LINK: ChemOnt CHEMONTID:0000011; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbohydrates and carbohydrate conjugates AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094517.txt b/BAFG/MSBNK-BAFG-CSL2311094517.txt index 7c6f96ea7d5..987cb6aa6bc 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094517.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094517.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2) CH$IUPAC: InChI=1S/C38H72N2O12/c1-15-27-38(10,46)31(42)24(6)40(13)19-20(2)17-36(8,45)33(52-35-29(41)26(39(11)12)16-21(3)48-35)22(4)30(23(5)34(44)50-27)51-28-18-37(9,47-14)32(43)25(7)49-28/h20-33,35,41-43,45-46H,15-19H2,1-14H3/t20-,21-,22?,23-,24-,25+,26+,27-,28+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1 CH$LINK: CAS 83905-01-5 CH$LINK: INCHIKEY MQTOSJVFKKJCRP-OHJWJPDZSA-N +CH$LINK: ChemOnt CHEMONTID:0000011; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbohydrates and carbohydrate conjugates AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094518.txt b/BAFG/MSBNK-BAFG-CSL2311094518.txt index ccad1c82456..360c37ab33c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094518.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094518.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2) CH$IUPAC: InChI=1S/C38H72N2O12/c1-15-27-38(10,46)31(42)24(6)40(13)19-20(2)17-36(8,45)33(52-35-29(41)26(39(11)12)16-21(3)48-35)22(4)30(23(5)34(44)50-27)51-28-18-37(9,47-14)32(43)25(7)49-28/h20-33,35,41-43,45-46H,15-19H2,1-14H3/t20-,21-,22?,23-,24-,25+,26+,27-,28+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1 CH$LINK: CAS 83905-01-5 CH$LINK: INCHIKEY MQTOSJVFKKJCRP-OHJWJPDZSA-N +CH$LINK: ChemOnt CHEMONTID:0000011; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbohydrates and carbohydrate conjugates AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094519.txt b/BAFG/MSBNK-BAFG-CSL2311094519.txt index fb77835084a..490ebbd6358 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094519.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094519.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2) CH$IUPAC: InChI=1S/C38H72N2O12/c1-15-27-38(10,46)31(42)24(6)40(13)19-20(2)17-36(8,45)33(52-35-29(41)26(39(11)12)16-21(3)48-35)22(4)30(23(5)34(44)50-27)51-28-18-37(9,47-14)32(43)25(7)49-28/h20-33,35,41-43,45-46H,15-19H2,1-14H3/t20-,21-,22?,23-,24-,25+,26+,27-,28+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1 CH$LINK: CAS 83905-01-5 CH$LINK: INCHIKEY MQTOSJVFKKJCRP-OHJWJPDZSA-N +CH$LINK: ChemOnt CHEMONTID:0000011; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbohydrates and carbohydrate conjugates AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109452.txt b/BAFG/MSBNK-BAFG-CSL231109452.txt index b50c594e0a8..b2299d4c3bf 100644 --- a/BAFG/MSBNK-BAFG-CSL231109452.txt +++ b/BAFG/MSBNK-BAFG-CSL231109452.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCC[N+](C)(C)Cc1ccccc1 CH$IUPAC: InChI=1S/C19H34N/c1-4-5-6-7-8-9-10-14-17-20(2,3)18-19-15-12-11-13-16-19/h11-13,15-16H,4-10,14,17-18H2,1-3H3/q+1 CH$LINK: CAS 48185-25-7 CH$LINK: INCHIKEY UARILQSOMYIQCM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094520.txt b/BAFG/MSBNK-BAFG-CSL2311094520.txt index e78caadc59d..e473aa3e533 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094520.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094520.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2) CH$IUPAC: InChI=1S/C38H72N2O12/c1-15-27-38(10,46)31(42)24(6)40(13)19-20(2)17-36(8,45)33(52-35-29(41)26(39(11)12)16-21(3)48-35)22(4)30(23(5)34(44)50-27)51-28-18-37(9,47-14)32(43)25(7)49-28/h20-33,35,41-43,45-46H,15-19H2,1-14H3/t20-,21-,22?,23-,24-,25+,26+,27-,28+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1 CH$LINK: CAS 83905-01-5 CH$LINK: INCHIKEY MQTOSJVFKKJCRP-OHJWJPDZSA-N +CH$LINK: ChemOnt CHEMONTID:0000011; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbohydrates and carbohydrate conjugates AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094521.txt b/BAFG/MSBNK-BAFG-CSL2311094521.txt index 0cca08af559..cf54f1660ee 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094521.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094521.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2) CH$IUPAC: InChI=1S/C38H72N2O12/c1-15-27-38(10,46)31(42)24(6)40(13)19-20(2)17-36(8,45)33(52-35-29(41)26(39(11)12)16-21(3)48-35)22(4)30(23(5)34(44)50-27)51-28-18-37(9,47-14)32(43)25(7)49-28/h20-33,35,41-43,45-46H,15-19H2,1-14H3/t20-,21-,22?,23-,24-,25+,26+,27-,28+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1 CH$LINK: CAS 83905-01-5 CH$LINK: INCHIKEY MQTOSJVFKKJCRP-OHJWJPDZSA-N +CH$LINK: ChemOnt CHEMONTID:0000011; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbohydrates and carbohydrate conjugates AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094522.txt b/BAFG/MSBNK-BAFG-CSL2311094522.txt index bf00531c44f..f950e120f5e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094522.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094522.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2) CH$IUPAC: InChI=1S/C38H72N2O12/c1-15-27-38(10,46)31(42)24(6)40(13)19-20(2)17-36(8,45)33(52-35-29(41)26(39(11)12)16-21(3)48-35)22(4)30(23(5)34(44)50-27)51-28-18-37(9,47-14)32(43)25(7)49-28/h20-33,35,41-43,45-46H,15-19H2,1-14H3/t20-,21-,22?,23-,24-,25+,26+,27-,28+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1 CH$LINK: CAS 83905-01-5 CH$LINK: INCHIKEY MQTOSJVFKKJCRP-OHJWJPDZSA-N +CH$LINK: ChemOnt CHEMONTID:0000011; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbohydrates and carbohydrate conjugates AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094523.txt b/BAFG/MSBNK-BAFG-CSL2311094523.txt index 7e4bc4532a8..361393a62ad 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094523.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094523.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2) CH$IUPAC: InChI=1S/C38H72N2O12/c1-15-27-38(10,46)31(42)24(6)40(13)19-20(2)17-36(8,45)33(52-35-29(41)26(39(11)12)16-21(3)48-35)22(4)30(23(5)34(44)50-27)51-28-18-37(9,47-14)32(43)25(7)49-28/h20-33,35,41-43,45-46H,15-19H2,1-14H3/t20-,21-,22?,23-,24-,25+,26+,27-,28+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1 CH$LINK: CAS 83905-01-5 CH$LINK: INCHIKEY MQTOSJVFKKJCRP-OHJWJPDZSA-N +CH$LINK: ChemOnt CHEMONTID:0000011; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbohydrates and carbohydrate conjugates AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094524.txt b/BAFG/MSBNK-BAFG-CSL2311094524.txt index 94ad41dff80..039ba132061 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094524.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094524.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2) CH$IUPAC: InChI=1S/C38H72N2O12/c1-15-27-38(10,46)31(42)24(6)40(13)19-20(2)17-36(8,45)33(52-35-29(41)26(39(11)12)16-21(3)48-35)22(4)30(23(5)34(44)50-27)51-28-18-37(9,47-14)32(43)25(7)49-28/h20-33,35,41-43,45-46H,15-19H2,1-14H3/t20-,21-,22?,23-,24-,25+,26+,27-,28+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1 CH$LINK: CAS 83905-01-5 CH$LINK: INCHIKEY MQTOSJVFKKJCRP-OHJWJPDZSA-N +CH$LINK: ChemOnt CHEMONTID:0000011; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbohydrates and carbohydrate conjugates AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094525.txt b/BAFG/MSBNK-BAFG-CSL2311094525.txt index 3dd3336525f..3f73bbfb958 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094525.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094525.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2) CH$IUPAC: InChI=1S/C38H72N2O12/c1-15-27-38(10,46)31(42)24(6)40(13)19-20(2)17-36(8,45)33(52-35-29(41)26(39(11)12)16-21(3)48-35)22(4)30(23(5)34(44)50-27)51-28-18-37(9,47-14)32(43)25(7)49-28/h20-33,35,41-43,45-46H,15-19H2,1-14H3/t20-,21-,22?,23-,24-,25+,26+,27-,28+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1 CH$LINK: CAS 83905-01-5 CH$LINK: INCHIKEY MQTOSJVFKKJCRP-OHJWJPDZSA-N +CH$LINK: ChemOnt CHEMONTID:0000011; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbohydrates and carbohydrate conjugates AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094526.txt b/BAFG/MSBNK-BAFG-CSL2311094526.txt index 98adef8dd66..26a36aa11ef 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094526.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094526.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2) CH$IUPAC: InChI=1S/C38H72N2O12/c1-15-27-38(10,46)31(42)24(6)40(13)19-20(2)17-36(8,45)33(52-35-29(41)26(39(11)12)16-21(3)48-35)22(4)30(23(5)34(44)50-27)51-28-18-37(9,47-14)32(43)25(7)49-28/h20-33,35,41-43,45-46H,15-19H2,1-14H3/t20-,21-,22?,23-,24-,25+,26+,27-,28+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1 CH$LINK: CAS 83905-01-5 CH$LINK: INCHIKEY MQTOSJVFKKJCRP-OHJWJPDZSA-N +CH$LINK: ChemOnt CHEMONTID:0000011; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbohydrates and carbohydrate conjugates AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094527.txt b/BAFG/MSBNK-BAFG-CSL2311094527.txt index 76e63b8578b..dffe3fb3d05 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094527.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094527.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2) CH$IUPAC: InChI=1S/C38H72N2O12/c1-15-27-38(10,46)31(42)24(6)40(13)19-20(2)17-36(8,45)33(52-35-29(41)26(39(11)12)16-21(3)48-35)22(4)30(23(5)34(44)50-27)51-28-18-37(9,47-14)32(43)25(7)49-28/h20-33,35,41-43,45-46H,15-19H2,1-14H3/t20-,21-,22?,23-,24-,25+,26+,27-,28+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1 CH$LINK: CAS 83905-01-5 CH$LINK: INCHIKEY MQTOSJVFKKJCRP-OHJWJPDZSA-N +CH$LINK: ChemOnt CHEMONTID:0000011; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbohydrates and carbohydrate conjugates AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094528.txt b/BAFG/MSBNK-BAFG-CSL2311094528.txt index a6e8792da95..dee342c00a1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094528.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094528.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2) CH$IUPAC: InChI=1S/C38H72N2O12/c1-15-27-38(10,46)31(42)24(6)40(13)19-20(2)17-36(8,45)33(52-35-29(41)26(39(11)12)16-21(3)48-35)22(4)30(23(5)34(44)50-27)51-28-18-37(9,47-14)32(43)25(7)49-28/h20-33,35,41-43,45-46H,15-19H2,1-14H3/t20-,21-,22?,23-,24-,25+,26+,27-,28+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1 CH$LINK: CAS 83905-01-5 CH$LINK: INCHIKEY MQTOSJVFKKJCRP-OHJWJPDZSA-N +CH$LINK: ChemOnt CHEMONTID:0000011; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbohydrates and carbohydrate conjugates AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094529.txt b/BAFG/MSBNK-BAFG-CSL2311094529.txt index a03202499f0..9dac60f8525 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094529.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094529.txt @@ -15,6 +15,7 @@ CH$SMILES: c1cc(c(c2c1NC3=NC(=O)CN3C2)Cl)Cl CH$IUPAC: InChI=1S/C10H7Cl2N3O/c11-6-1-2-7-5(9(6)12)3-15-4-8(16)14-10(15)13-7/h1-2H,3-4H2,(H,13,14,16) CH$LINK: CAS 68475-42-3 CH$LINK: INCHIKEY OTBXOEAOVRKTNQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004789; Organic compounds; Organoheterocyclic compounds; Diazanaphthalenes; Benzodiazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109453.txt b/BAFG/MSBNK-BAFG-CSL231109453.txt index 55826ef7069..e1ecb7c0846 100644 --- a/BAFG/MSBNK-BAFG-CSL231109453.txt +++ b/BAFG/MSBNK-BAFG-CSL231109453.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCC[N+](C)(C)Cc1ccccc1 CH$IUPAC: InChI=1S/C19H34N/c1-4-5-6-7-8-9-10-14-17-20(2,3)18-19-15-12-11-13-16-19/h11-13,15-16H,4-10,14,17-18H2,1-3H3/q+1 CH$LINK: CAS 48185-25-7 CH$LINK: INCHIKEY UARILQSOMYIQCM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094530.txt b/BAFG/MSBNK-BAFG-CSL2311094530.txt index eaacff05d21..466732a91eb 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094530.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094530.txt @@ -15,6 +15,7 @@ CH$SMILES: c1cc(c(c2c1NC3=NC(=O)CN3C2)Cl)Cl CH$IUPAC: InChI=1S/C10H7Cl2N3O/c11-6-1-2-7-5(9(6)12)3-15-4-8(16)14-10(15)13-7/h1-2H,3-4H2,(H,13,14,16) CH$LINK: CAS 68475-42-3 CH$LINK: INCHIKEY OTBXOEAOVRKTNQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004789; Organic compounds; Organoheterocyclic compounds; Diazanaphthalenes; Benzodiazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094531.txt b/BAFG/MSBNK-BAFG-CSL2311094531.txt index 7436f7b4e86..1d2b4a14726 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094531.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094531.txt @@ -15,6 +15,7 @@ CH$SMILES: c1cc(c(c2c1NC3=NC(=O)CN3C2)Cl)Cl CH$IUPAC: InChI=1S/C10H7Cl2N3O/c11-6-1-2-7-5(9(6)12)3-15-4-8(16)14-10(15)13-7/h1-2H,3-4H2,(H,13,14,16) CH$LINK: CAS 68475-42-3 CH$LINK: INCHIKEY OTBXOEAOVRKTNQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004789; Organic compounds; Organoheterocyclic compounds; Diazanaphthalenes; Benzodiazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094532.txt b/BAFG/MSBNK-BAFG-CSL2311094532.txt index 3d1cc7acd29..8b441888bff 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094532.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094532.txt @@ -15,6 +15,7 @@ CH$SMILES: c1cc(c(c2c1NC3=NC(=O)CN3C2)Cl)Cl CH$IUPAC: InChI=1S/C10H7Cl2N3O/c11-6-1-2-7-5(9(6)12)3-15-4-8(16)14-10(15)13-7/h1-2H,3-4H2,(H,13,14,16) CH$LINK: CAS 68475-42-3 CH$LINK: INCHIKEY OTBXOEAOVRKTNQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004789; Organic compounds; Organoheterocyclic compounds; Diazanaphthalenes; Benzodiazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094533.txt b/BAFG/MSBNK-BAFG-CSL2311094533.txt index a3d872529a2..10e72391dac 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094533.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094533.txt @@ -15,6 +15,7 @@ CH$SMILES: c1cc(c(c2c1NC3=NC(=O)CN3C2)Cl)Cl CH$IUPAC: InChI=1S/C10H7Cl2N3O/c11-6-1-2-7-5(9(6)12)3-15-4-8(16)14-10(15)13-7/h1-2H,3-4H2,(H,13,14,16) CH$LINK: CAS 68475-42-3 CH$LINK: INCHIKEY OTBXOEAOVRKTNQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004789; Organic compounds; Organoheterocyclic compounds; Diazanaphthalenes; Benzodiazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094534.txt b/BAFG/MSBNK-BAFG-CSL2311094534.txt index 485b58ecf8b..cfd5cc62ad1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094534.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094534.txt @@ -15,6 +15,7 @@ CH$SMILES: c1cc(c(c2c1NC3=NC(=O)CN3C2)Cl)Cl CH$IUPAC: InChI=1S/C10H7Cl2N3O/c11-6-1-2-7-5(9(6)12)3-15-4-8(16)14-10(15)13-7/h1-2H,3-4H2,(H,13,14,16) CH$LINK: CAS 68475-42-3 CH$LINK: INCHIKEY OTBXOEAOVRKTNQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004789; Organic compounds; Organoheterocyclic compounds; Diazanaphthalenes; Benzodiazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094535.txt b/BAFG/MSBNK-BAFG-CSL2311094535.txt index e38f214a44c..036947a249d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094535.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094535.txt @@ -15,6 +15,7 @@ CH$SMILES: c1cc(c(c2c1NC3=NC(=O)CN3C2)Cl)Cl CH$IUPAC: InChI=1S/C10H7Cl2N3O/c11-6-1-2-7-5(9(6)12)3-15-4-8(16)14-10(15)13-7/h1-2H,3-4H2,(H,13,14,16) CH$LINK: CAS 68475-42-3 CH$LINK: INCHIKEY OTBXOEAOVRKTNQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004789; Organic compounds; Organoheterocyclic compounds; Diazanaphthalenes; Benzodiazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094536.txt b/BAFG/MSBNK-BAFG-CSL2311094536.txt index b70c96bef73..d553e4a7feb 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094536.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094536.txt @@ -15,6 +15,7 @@ CH$SMILES: c1cc(c(c2c1NC3=NC(=O)CN3C2)Cl)Cl CH$IUPAC: InChI=1S/C10H7Cl2N3O/c11-6-1-2-7-5(9(6)12)3-15-4-8(16)14-10(15)13-7/h1-2H,3-4H2,(H,13,14,16) CH$LINK: CAS 68475-42-3 CH$LINK: INCHIKEY OTBXOEAOVRKTNQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004789; Organic compounds; Organoheterocyclic compounds; Diazanaphthalenes; Benzodiazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094537.txt b/BAFG/MSBNK-BAFG-CSL2311094537.txt index 53f7f9480bc..71b3930f1b4 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094537.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094537.txt @@ -15,6 +15,7 @@ CH$SMILES: c1cc(c(c2c1NC3=NC(=O)CN3C2)Cl)Cl CH$IUPAC: InChI=1S/C10H7Cl2N3O/c11-6-1-2-7-5(9(6)12)3-15-4-8(16)14-10(15)13-7/h1-2H,3-4H2,(H,13,14,16) CH$LINK: CAS 68475-42-3 CH$LINK: INCHIKEY OTBXOEAOVRKTNQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004789; Organic compounds; Organoheterocyclic compounds; Diazanaphthalenes; Benzodiazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094538.txt b/BAFG/MSBNK-BAFG-CSL2311094538.txt index 67a5d042c80..6c9b6c3a3ae 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094538.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094538.txt @@ -15,6 +15,7 @@ CH$SMILES: c1cc(c(c2c1NC3=NC(=O)CN3C2)Cl)Cl CH$IUPAC: InChI=1S/C10H7Cl2N3O/c11-6-1-2-7-5(9(6)12)3-15-4-8(16)14-10(15)13-7/h1-2H,3-4H2,(H,13,14,16) CH$LINK: CAS 68475-42-3 CH$LINK: INCHIKEY OTBXOEAOVRKTNQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004789; Organic compounds; Organoheterocyclic compounds; Diazanaphthalenes; Benzodiazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094539.txt b/BAFG/MSBNK-BAFG-CSL2311094539.txt index bdb5612e697..fb24db529c0 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094539.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094539.txt @@ -15,6 +15,7 @@ CH$SMILES: c1cc(c(c2c1NC3=NC(=O)CN3C2)Cl)Cl CH$IUPAC: InChI=1S/C10H7Cl2N3O/c11-6-1-2-7-5(9(6)12)3-15-4-8(16)14-10(15)13-7/h1-2H,3-4H2,(H,13,14,16) CH$LINK: CAS 68475-42-3 CH$LINK: INCHIKEY OTBXOEAOVRKTNQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004789; Organic compounds; Organoheterocyclic compounds; Diazanaphthalenes; Benzodiazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109454.txt b/BAFG/MSBNK-BAFG-CSL231109454.txt index 52aebb136f9..473a55ed91a 100644 --- a/BAFG/MSBNK-BAFG-CSL231109454.txt +++ b/BAFG/MSBNK-BAFG-CSL231109454.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCC[N+](C)(C)Cc1ccccc1 CH$IUPAC: InChI=1S/C19H34N/c1-4-5-6-7-8-9-10-14-17-20(2,3)18-19-15-12-11-13-16-19/h11-13,15-16H,4-10,14,17-18H2,1-3H3/q+1 CH$LINK: CAS 48185-25-7 CH$LINK: INCHIKEY UARILQSOMYIQCM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094540.txt b/BAFG/MSBNK-BAFG-CSL2311094540.txt index f978e2311b2..2b7fedcc006 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094540.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094540.txt @@ -15,6 +15,7 @@ CH$SMILES: c1cc(c(c2c1NC3=NC(=O)CN3C2)Cl)Cl CH$IUPAC: InChI=1S/C10H7Cl2N3O/c11-6-1-2-7-5(9(6)12)3-15-4-8(16)14-10(15)13-7/h1-2H,3-4H2,(H,13,14,16) CH$LINK: CAS 68475-42-3 CH$LINK: INCHIKEY OTBXOEAOVRKTNQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004789; Organic compounds; Organoheterocyclic compounds; Diazanaphthalenes; Benzodiazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094541.txt b/BAFG/MSBNK-BAFG-CSL2311094541.txt index 15532b49963..624b1417ba8 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094541.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094541.txt @@ -15,6 +15,7 @@ CH$SMILES: c1cc(c(c2c1NC3=NC(=O)CN3C2)Cl)Cl CH$IUPAC: InChI=1S/C10H7Cl2N3O/c11-6-1-2-7-5(9(6)12)3-15-4-8(16)14-10(15)13-7/h1-2H,3-4H2,(H,13,14,16) CH$LINK: CAS 68475-42-3 CH$LINK: INCHIKEY OTBXOEAOVRKTNQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004789; Organic compounds; Organoheterocyclic compounds; Diazanaphthalenes; Benzodiazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094542.txt b/BAFG/MSBNK-BAFG-CSL2311094542.txt index 9009736d04f..514049884a9 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094542.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094542.txt @@ -15,6 +15,7 @@ CH$SMILES: c1cc(c(c2c1NC3=NC(=O)CN3C2)Cl)Cl CH$IUPAC: InChI=1S/C10H7Cl2N3O/c11-6-1-2-7-5(9(6)12)3-15-4-8(16)14-10(15)13-7/h1-2H,3-4H2,(H,13,14,16) CH$LINK: CAS 68475-42-3 CH$LINK: INCHIKEY OTBXOEAOVRKTNQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004789; Organic compounds; Organoheterocyclic compounds; Diazanaphthalenes; Benzodiazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094543.txt b/BAFG/MSBNK-BAFG-CSL2311094543.txt index 6a0b08d0998..e484e6a7a27 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094543.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094543.txt @@ -15,6 +15,7 @@ CH$SMILES: c1cc(c(c2c1NC3=NC(=O)CN3C2)Cl)Cl CH$IUPAC: InChI=1S/C10H7Cl2N3O/c11-6-1-2-7-5(9(6)12)3-15-4-8(16)14-10(15)13-7/h1-2H,3-4H2,(H,13,14,16) CH$LINK: CAS 68475-42-3 CH$LINK: INCHIKEY OTBXOEAOVRKTNQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004789; Organic compounds; Organoheterocyclic compounds; Diazanaphthalenes; Benzodiazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094544.txt b/BAFG/MSBNK-BAFG-CSL2311094544.txt index b8bceb15e2e..153bea7fb4c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094544.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094544.txt @@ -15,6 +15,7 @@ CH$SMILES: c1cc(c(c2c1NC3=NC(=O)CN3C2)Cl)Cl CH$IUPAC: InChI=1S/C10H7Cl2N3O/c11-6-1-2-7-5(9(6)12)3-15-4-8(16)14-10(15)13-7/h1-2H,3-4H2,(H,13,14,16) CH$LINK: CAS 68475-42-3 CH$LINK: INCHIKEY OTBXOEAOVRKTNQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004789; Organic compounds; Organoheterocyclic compounds; Diazanaphthalenes; Benzodiazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094545.txt b/BAFG/MSBNK-BAFG-CSL2311094545.txt index 3620d2c5fe7..86ab9f32f3f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094545.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094545.txt @@ -15,6 +15,7 @@ CH$SMILES: CCO[P](=S)(OCC)Oc1cc(C)nc(n1)C(C)C CH$IUPAC: InChI=1S/C12H21N2O3PS/c1-6-15-18(19,16-7-2)17-11-8-10(5)13-12(14-11)9(3)4/h8-9H,6-7H2,1-5H3 CH$LINK: CAS 333-41-5 CH$LINK: INCHIKEY FHIVAFMUCKRCQO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001572; Organic compounds; Organic acids and derivatives; Organic thiophosphoric acids and derivatives; Thiophosphoric acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094546.txt b/BAFG/MSBNK-BAFG-CSL2311094546.txt index d945ce497c5..7cb63cf3e9b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094546.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094546.txt @@ -15,6 +15,7 @@ CH$SMILES: CCO[P](=S)(OCC)Oc1cc(C)nc(n1)C(C)C CH$IUPAC: InChI=1S/C12H21N2O3PS/c1-6-15-18(19,16-7-2)17-11-8-10(5)13-12(14-11)9(3)4/h8-9H,6-7H2,1-5H3 CH$LINK: CAS 333-41-5 CH$LINK: INCHIKEY FHIVAFMUCKRCQO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001572; Organic compounds; Organic acids and derivatives; Organic thiophosphoric acids and derivatives; Thiophosphoric acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094547.txt b/BAFG/MSBNK-BAFG-CSL2311094547.txt index c4088abafe5..883d8c5abd6 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094547.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094547.txt @@ -15,6 +15,7 @@ CH$SMILES: CCO[P](=S)(OCC)Oc1cc(C)nc(n1)C(C)C CH$IUPAC: InChI=1S/C12H21N2O3PS/c1-6-15-18(19,16-7-2)17-11-8-10(5)13-12(14-11)9(3)4/h8-9H,6-7H2,1-5H3 CH$LINK: CAS 333-41-5 CH$LINK: INCHIKEY FHIVAFMUCKRCQO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001572; Organic compounds; Organic acids and derivatives; Organic thiophosphoric acids and derivatives; Thiophosphoric acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094548.txt b/BAFG/MSBNK-BAFG-CSL2311094548.txt index 414a5790ba9..8cdd6954c15 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094548.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094548.txt @@ -15,6 +15,7 @@ CH$SMILES: CCO[P](=S)(OCC)Oc1cc(C)nc(n1)C(C)C CH$IUPAC: InChI=1S/C12H21N2O3PS/c1-6-15-18(19,16-7-2)17-11-8-10(5)13-12(14-11)9(3)4/h8-9H,6-7H2,1-5H3 CH$LINK: CAS 333-41-5 CH$LINK: INCHIKEY FHIVAFMUCKRCQO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001572; Organic compounds; Organic acids and derivatives; Organic thiophosphoric acids and derivatives; Thiophosphoric acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094549.txt b/BAFG/MSBNK-BAFG-CSL2311094549.txt index 8c94ac98365..af15c70a046 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094549.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094549.txt @@ -15,6 +15,7 @@ CH$SMILES: CCO[P](=S)(OCC)Oc1cc(C)nc(n1)C(C)C CH$IUPAC: InChI=1S/C12H21N2O3PS/c1-6-15-18(19,16-7-2)17-11-8-10(5)13-12(14-11)9(3)4/h8-9H,6-7H2,1-5H3 CH$LINK: CAS 333-41-5 CH$LINK: INCHIKEY FHIVAFMUCKRCQO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001572; Organic compounds; Organic acids and derivatives; Organic thiophosphoric acids and derivatives; Thiophosphoric acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109455.txt b/BAFG/MSBNK-BAFG-CSL231109455.txt index 47387ec4cdf..e7039d399a2 100644 --- a/BAFG/MSBNK-BAFG-CSL231109455.txt +++ b/BAFG/MSBNK-BAFG-CSL231109455.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCC[N+](C)(C)Cc1ccccc1 CH$IUPAC: InChI=1S/C19H34N/c1-4-5-6-7-8-9-10-14-17-20(2,3)18-19-15-12-11-13-16-19/h11-13,15-16H,4-10,14,17-18H2,1-3H3/q+1 CH$LINK: CAS 48185-25-7 CH$LINK: INCHIKEY UARILQSOMYIQCM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094550.txt b/BAFG/MSBNK-BAFG-CSL2311094550.txt index 1b80900aca3..72c67e9a41d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094550.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094550.txt @@ -15,6 +15,7 @@ CH$SMILES: CCO[P](=S)(OCC)Oc1cc(C)nc(n1)C(C)C CH$IUPAC: InChI=1S/C12H21N2O3PS/c1-6-15-18(19,16-7-2)17-11-8-10(5)13-12(14-11)9(3)4/h8-9H,6-7H2,1-5H3 CH$LINK: CAS 333-41-5 CH$LINK: INCHIKEY FHIVAFMUCKRCQO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001572; Organic compounds; Organic acids and derivatives; Organic thiophosphoric acids and derivatives; Thiophosphoric acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094551.txt b/BAFG/MSBNK-BAFG-CSL2311094551.txt index 91122ecdef2..c2f5ad395f0 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094551.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094551.txt @@ -15,6 +15,7 @@ CH$SMILES: CCO[P](=S)(OCC)Oc1cc(C)nc(n1)C(C)C CH$IUPAC: InChI=1S/C12H21N2O3PS/c1-6-15-18(19,16-7-2)17-11-8-10(5)13-12(14-11)9(3)4/h8-9H,6-7H2,1-5H3 CH$LINK: CAS 333-41-5 CH$LINK: INCHIKEY FHIVAFMUCKRCQO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001572; Organic compounds; Organic acids and derivatives; Organic thiophosphoric acids and derivatives; Thiophosphoric acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094552.txt b/BAFG/MSBNK-BAFG-CSL2311094552.txt index 481a008d18c..52d292d21b4 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094552.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094552.txt @@ -15,6 +15,7 @@ CH$SMILES: CCO[P](=S)(OCC)Oc1cc(C)nc(n1)C(C)C CH$IUPAC: InChI=1S/C12H21N2O3PS/c1-6-15-18(19,16-7-2)17-11-8-10(5)13-12(14-11)9(3)4/h8-9H,6-7H2,1-5H3 CH$LINK: CAS 333-41-5 CH$LINK: INCHIKEY FHIVAFMUCKRCQO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001572; Organic compounds; Organic acids and derivatives; Organic thiophosphoric acids and derivatives; Thiophosphoric acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094553.txt b/BAFG/MSBNK-BAFG-CSL2311094553.txt index cc32f78558a..c32e4763455 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094553.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094553.txt @@ -15,6 +15,7 @@ CH$SMILES: CCO[P](=S)(OCC)Oc1cc(C)nc(n1)C(C)C CH$IUPAC: InChI=1S/C12H21N2O3PS/c1-6-15-18(19,16-7-2)17-11-8-10(5)13-12(14-11)9(3)4/h8-9H,6-7H2,1-5H3 CH$LINK: CAS 333-41-5 CH$LINK: INCHIKEY FHIVAFMUCKRCQO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001572; Organic compounds; Organic acids and derivatives; Organic thiophosphoric acids and derivatives; Thiophosphoric acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094554.txt b/BAFG/MSBNK-BAFG-CSL2311094554.txt index 3e4796982eb..9992c1b9b69 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094554.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094554.txt @@ -15,6 +15,7 @@ CH$SMILES: CCO[P](=S)(OCC)Oc1cc(C)nc(n1)C(C)C CH$IUPAC: InChI=1S/C12H21N2O3PS/c1-6-15-18(19,16-7-2)17-11-8-10(5)13-12(14-11)9(3)4/h8-9H,6-7H2,1-5H3 CH$LINK: CAS 333-41-5 CH$LINK: INCHIKEY FHIVAFMUCKRCQO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001572; Organic compounds; Organic acids and derivatives; Organic thiophosphoric acids and derivatives; Thiophosphoric acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094555.txt b/BAFG/MSBNK-BAFG-CSL2311094555.txt index fd01e957174..17ea426baf8 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094555.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094555.txt @@ -15,6 +15,7 @@ CH$SMILES: CCO[P](=S)(OCC)Oc1cc(C)nc(n1)C(C)C CH$IUPAC: InChI=1S/C12H21N2O3PS/c1-6-15-18(19,16-7-2)17-11-8-10(5)13-12(14-11)9(3)4/h8-9H,6-7H2,1-5H3 CH$LINK: CAS 333-41-5 CH$LINK: INCHIKEY FHIVAFMUCKRCQO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001572; Organic compounds; Organic acids and derivatives; Organic thiophosphoric acids and derivatives; Thiophosphoric acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094556.txt b/BAFG/MSBNK-BAFG-CSL2311094556.txt index 5c232e43d84..d533221bc45 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094556.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094556.txt @@ -15,6 +15,7 @@ CH$SMILES: CCO[P](=S)(OCC)Oc1cc(C)nc(n1)C(C)C CH$IUPAC: InChI=1S/C12H21N2O3PS/c1-6-15-18(19,16-7-2)17-11-8-10(5)13-12(14-11)9(3)4/h8-9H,6-7H2,1-5H3 CH$LINK: CAS 333-41-5 CH$LINK: INCHIKEY FHIVAFMUCKRCQO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001572; Organic compounds; Organic acids and derivatives; Organic thiophosphoric acids and derivatives; Thiophosphoric acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094557.txt b/BAFG/MSBNK-BAFG-CSL2311094557.txt index 1317889b9cc..ede6c29571b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094557.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094557.txt @@ -15,6 +15,7 @@ CH$SMILES: CCO[P](=S)(OCC)Oc1cc(C)nc(n1)C(C)C CH$IUPAC: InChI=1S/C12H21N2O3PS/c1-6-15-18(19,16-7-2)17-11-8-10(5)13-12(14-11)9(3)4/h8-9H,6-7H2,1-5H3 CH$LINK: CAS 333-41-5 CH$LINK: INCHIKEY FHIVAFMUCKRCQO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001572; Organic compounds; Organic acids and derivatives; Organic thiophosphoric acids and derivatives; Thiophosphoric acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094558.txt b/BAFG/MSBNK-BAFG-CSL2311094558.txt index 76531f51dba..aaf0c1185ab 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094558.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094558.txt @@ -15,6 +15,7 @@ CH$SMILES: CCO[P](=S)(OCC)Oc1cc(C)nc(n1)C(C)C CH$IUPAC: InChI=1S/C12H21N2O3PS/c1-6-15-18(19,16-7-2)17-11-8-10(5)13-12(14-11)9(3)4/h8-9H,6-7H2,1-5H3 CH$LINK: CAS 333-41-5 CH$LINK: INCHIKEY FHIVAFMUCKRCQO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001572; Organic compounds; Organic acids and derivatives; Organic thiophosphoric acids and derivatives; Thiophosphoric acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094559.txt b/BAFG/MSBNK-BAFG-CSL2311094559.txt index ffeac34eac9..f82aee06b38 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094559.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094559.txt @@ -15,6 +15,7 @@ CH$SMILES: CCO[P](=S)(OCC)Oc1cc(C)nc(n1)C(C)C CH$IUPAC: InChI=1S/C12H21N2O3PS/c1-6-15-18(19,16-7-2)17-11-8-10(5)13-12(14-11)9(3)4/h8-9H,6-7H2,1-5H3 CH$LINK: CAS 333-41-5 CH$LINK: INCHIKEY FHIVAFMUCKRCQO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001572; Organic compounds; Organic acids and derivatives; Organic thiophosphoric acids and derivatives; Thiophosphoric acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109456.txt b/BAFG/MSBNK-BAFG-CSL231109456.txt index 0a5b47493bc..2b35021ae50 100644 --- a/BAFG/MSBNK-BAFG-CSL231109456.txt +++ b/BAFG/MSBNK-BAFG-CSL231109456.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCC[N+](C)(C)Cc1ccccc1 CH$IUPAC: InChI=1S/C19H34N/c1-4-5-6-7-8-9-10-14-17-20(2,3)18-19-15-12-11-13-16-19/h11-13,15-16H,4-10,14,17-18H2,1-3H3/q+1 CH$LINK: CAS 48185-25-7 CH$LINK: INCHIKEY UARILQSOMYIQCM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094560.txt b/BAFG/MSBNK-BAFG-CSL2311094560.txt index 35b240d5883..e139a3d88c1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094560.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094560.txt @@ -15,6 +15,7 @@ CH$SMILES: CCO[P](=S)(OCC)Oc1cc(C)nc(n1)C(C)C CH$IUPAC: InChI=1S/C12H21N2O3PS/c1-6-15-18(19,16-7-2)17-11-8-10(5)13-12(14-11)9(3)4/h8-9H,6-7H2,1-5H3 CH$LINK: CAS 333-41-5 CH$LINK: INCHIKEY FHIVAFMUCKRCQO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001572; Organic compounds; Organic acids and derivatives; Organic thiophosphoric acids and derivatives; Thiophosphoric acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094561.txt b/BAFG/MSBNK-BAFG-CSL2311094561.txt index 44c81e3566a..ace696b2a92 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094561.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094561.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[C@@H](N1CCCC1=O)C(N)=O CH$IUPAC: InChI=1S/C8H14N2O2/c1-2-6(8(9)12)10-5-3-4-7(10)11/h6H,2-5H2,1H3,(H2,9,12)/t6-/m1/s1 CH$LINK: CAS 102767-28-2 CH$LINK: INCHIKEY HPHUVLMMVZITSG-ZCFIWIBFSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094562.txt b/BAFG/MSBNK-BAFG-CSL2311094562.txt index 95414e3b17e..27eab60646f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094562.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094562.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[C@@H](N1CCCC1=O)C(N)=O CH$IUPAC: InChI=1S/C8H14N2O2/c1-2-6(8(9)12)10-5-3-4-7(10)11/h6H,2-5H2,1H3,(H2,9,12)/t6-/m1/s1 CH$LINK: CAS 102767-28-2 CH$LINK: INCHIKEY HPHUVLMMVZITSG-ZCFIWIBFSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094563.txt b/BAFG/MSBNK-BAFG-CSL2311094563.txt index d5ab898c6f9..ae613373aef 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094563.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094563.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[C@@H](N1CCCC1=O)C(N)=O CH$IUPAC: InChI=1S/C8H14N2O2/c1-2-6(8(9)12)10-5-3-4-7(10)11/h6H,2-5H2,1H3,(H2,9,12)/t6-/m1/s1 CH$LINK: CAS 102767-28-2 CH$LINK: INCHIKEY HPHUVLMMVZITSG-ZCFIWIBFSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094564.txt b/BAFG/MSBNK-BAFG-CSL2311094564.txt index 8bf8d84b40f..14930431068 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094564.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094564.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[C@@H](N1CCCC1=O)C(N)=O CH$IUPAC: InChI=1S/C8H14N2O2/c1-2-6(8(9)12)10-5-3-4-7(10)11/h6H,2-5H2,1H3,(H2,9,12)/t6-/m1/s1 CH$LINK: CAS 102767-28-2 CH$LINK: INCHIKEY HPHUVLMMVZITSG-ZCFIWIBFSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094565.txt b/BAFG/MSBNK-BAFG-CSL2311094565.txt index df538c13707..da180096b58 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094565.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094565.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[C@@H](N1CCCC1=O)C(N)=O CH$IUPAC: InChI=1S/C8H14N2O2/c1-2-6(8(9)12)10-5-3-4-7(10)11/h6H,2-5H2,1H3,(H2,9,12)/t6-/m1/s1 CH$LINK: CAS 102767-28-2 CH$LINK: INCHIKEY HPHUVLMMVZITSG-ZCFIWIBFSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094566.txt b/BAFG/MSBNK-BAFG-CSL2311094566.txt index 2521371496b..293bfa9e7ed 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094566.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094566.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[C@@H](N1CCCC1=O)C(N)=O CH$IUPAC: InChI=1S/C8H14N2O2/c1-2-6(8(9)12)10-5-3-4-7(10)11/h6H,2-5H2,1H3,(H2,9,12)/t6-/m1/s1 CH$LINK: CAS 102767-28-2 CH$LINK: INCHIKEY HPHUVLMMVZITSG-ZCFIWIBFSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094567.txt b/BAFG/MSBNK-BAFG-CSL2311094567.txt index 7eb90bd724c..05e2f26e19e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094567.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094567.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[C@@H](N1CCCC1=O)C(N)=O CH$IUPAC: InChI=1S/C8H14N2O2/c1-2-6(8(9)12)10-5-3-4-7(10)11/h6H,2-5H2,1H3,(H2,9,12)/t6-/m1/s1 CH$LINK: CAS 102767-28-2 CH$LINK: INCHIKEY HPHUVLMMVZITSG-ZCFIWIBFSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094568.txt b/BAFG/MSBNK-BAFG-CSL2311094568.txt index c15967e9ab3..4c2060d8fcc 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094568.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094568.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[C@@H](N1CCCC1=O)C(N)=O CH$IUPAC: InChI=1S/C8H14N2O2/c1-2-6(8(9)12)10-5-3-4-7(10)11/h6H,2-5H2,1H3,(H2,9,12)/t6-/m1/s1 CH$LINK: CAS 102767-28-2 CH$LINK: INCHIKEY HPHUVLMMVZITSG-ZCFIWIBFSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094569.txt b/BAFG/MSBNK-BAFG-CSL2311094569.txt index dbed7a919ae..4e5712a21c7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094569.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094569.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[C@@H](N1CCCC1=O)C(N)=O CH$IUPAC: InChI=1S/C8H14N2O2/c1-2-6(8(9)12)10-5-3-4-7(10)11/h6H,2-5H2,1H3,(H2,9,12)/t6-/m1/s1 CH$LINK: CAS 102767-28-2 CH$LINK: INCHIKEY HPHUVLMMVZITSG-ZCFIWIBFSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109457.txt b/BAFG/MSBNK-BAFG-CSL231109457.txt index 78045bcae9f..63e08fdf3d6 100644 --- a/BAFG/MSBNK-BAFG-CSL231109457.txt +++ b/BAFG/MSBNK-BAFG-CSL231109457.txt @@ -14,6 +14,7 @@ CH$SMILES: c1ccc(cc1)[P+](Cc2ccccn2)(c3ccccc3)c4ccccc4 CH$IUPAC: InChI=1S/C24H21NP/c1-4-13-22(14-5-1)26(23-15-6-2-7-16-23,24-17-8-3-9-18-24)20-21-12-10-11-19-25-21/h1-19H,20H2/q+1 CH$LINK: CAS 99662-46-1 CH$LINK: INCHIKEY KAYCSCULGYYNFT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094570.txt b/BAFG/MSBNK-BAFG-CSL2311094570.txt index 62e13352619..797f63b687e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094570.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094570.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[C@@H](N1CCCC1=O)C(N)=O CH$IUPAC: InChI=1S/C8H14N2O2/c1-2-6(8(9)12)10-5-3-4-7(10)11/h6H,2-5H2,1H3,(H2,9,12)/t6-/m1/s1 CH$LINK: CAS 102767-28-2 CH$LINK: INCHIKEY HPHUVLMMVZITSG-ZCFIWIBFSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094571.txt b/BAFG/MSBNK-BAFG-CSL2311094571.txt index 93398507dd6..b465a04f32d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094571.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094571.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[C@@H](N1CCCC1=O)C(N)=O CH$IUPAC: InChI=1S/C8H14N2O2/c1-2-6(8(9)12)10-5-3-4-7(10)11/h6H,2-5H2,1H3,(H2,9,12)/t6-/m1/s1 CH$LINK: CAS 102767-28-2 CH$LINK: INCHIKEY HPHUVLMMVZITSG-ZCFIWIBFSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094572.txt b/BAFG/MSBNK-BAFG-CSL2311094572.txt index 2aa343e1bfd..0b996ad1856 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094572.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094572.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[C@@H](N1CCCC1=O)C(N)=O CH$IUPAC: InChI=1S/C8H14N2O2/c1-2-6(8(9)12)10-5-3-4-7(10)11/h6H,2-5H2,1H3,(H2,9,12)/t6-/m1/s1 CH$LINK: CAS 102767-28-2 CH$LINK: INCHIKEY HPHUVLMMVZITSG-ZCFIWIBFSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094573.txt b/BAFG/MSBNK-BAFG-CSL2311094573.txt index c6fb418fde8..0eaacf7365d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094573.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094573.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[C@@H](N1CCCC1=O)C(N)=O CH$IUPAC: InChI=1S/C8H14N2O2/c1-2-6(8(9)12)10-5-3-4-7(10)11/h6H,2-5H2,1H3,(H2,9,12)/t6-/m1/s1 CH$LINK: CAS 102767-28-2 CH$LINK: INCHIKEY HPHUVLMMVZITSG-ZCFIWIBFSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094574.txt b/BAFG/MSBNK-BAFG-CSL2311094574.txt index babc42a3ffb..8d633322f0e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094574.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094574.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[C@@H](N1CCCC1=O)C(N)=O CH$IUPAC: InChI=1S/C8H14N2O2/c1-2-6(8(9)12)10-5-3-4-7(10)11/h6H,2-5H2,1H3,(H2,9,12)/t6-/m1/s1 CH$LINK: CAS 102767-28-2 CH$LINK: INCHIKEY HPHUVLMMVZITSG-ZCFIWIBFSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094575.txt b/BAFG/MSBNK-BAFG-CSL2311094575.txt index 2f0fd6a4220..8c783330a8d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094575.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094575.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[C@@H](N1CCCC1=O)C(N)=O CH$IUPAC: InChI=1S/C8H14N2O2/c1-2-6(8(9)12)10-5-3-4-7(10)11/h6H,2-5H2,1H3,(H2,9,12)/t6-/m1/s1 CH$LINK: CAS 102767-28-2 CH$LINK: INCHIKEY HPHUVLMMVZITSG-ZCFIWIBFSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094576.txt b/BAFG/MSBNK-BAFG-CSL2311094576.txt index 6623d823739..be465184dcf 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094576.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094576.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[C@@H](N1CCCC1=O)C(N)=O CH$IUPAC: InChI=1S/C8H14N2O2/c1-2-6(8(9)12)10-5-3-4-7(10)11/h6H,2-5H2,1H3,(H2,9,12)/t6-/m1/s1 CH$LINK: CAS 102767-28-2 CH$LINK: INCHIKEY HPHUVLMMVZITSG-ZCFIWIBFSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094577.txt b/BAFG/MSBNK-BAFG-CSL2311094577.txt index f27bf8d0fe2..f28e6dfe0e2 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094577.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094577.txt @@ -15,6 +15,7 @@ CH$SMILES: c1cc2c(c(c1)O)[nH]nn2 CH$IUPAC: InChI=1S/C6H5N3O/c10-5-3-1-2-4-6(5)8-9-7-4/h1-3,10H,(H,7,8,9) CH$LINK: CAS 26725-51-9 CH$LINK: INCHIKEY JMTMSDXUXJISAY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000315; Organic compounds; Organoheterocyclic compounds; Benzotriazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094578.txt b/BAFG/MSBNK-BAFG-CSL2311094578.txt index e7fcaedb109..ed3f53235f3 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094578.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094578.txt @@ -15,6 +15,7 @@ CH$SMILES: c1cc2c(c(c1)O)[nH]nn2 CH$IUPAC: InChI=1S/C6H5N3O/c10-5-3-1-2-4-6(5)8-9-7-4/h1-3,10H,(H,7,8,9) CH$LINK: CAS 26725-51-9 CH$LINK: INCHIKEY JMTMSDXUXJISAY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000315; Organic compounds; Organoheterocyclic compounds; Benzotriazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094579.txt b/BAFG/MSBNK-BAFG-CSL2311094579.txt index 62a7bfb88ec..4d94ed65df3 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094579.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094579.txt @@ -15,6 +15,7 @@ CH$SMILES: c1cc2c(c(c1)O)[nH]nn2 CH$IUPAC: InChI=1S/C6H5N3O/c10-5-3-1-2-4-6(5)8-9-7-4/h1-3,10H,(H,7,8,9) CH$LINK: CAS 26725-51-9 CH$LINK: INCHIKEY JMTMSDXUXJISAY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000315; Organic compounds; Organoheterocyclic compounds; Benzotriazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109458.txt b/BAFG/MSBNK-BAFG-CSL231109458.txt index 615a464a264..29e6a4682ef 100644 --- a/BAFG/MSBNK-BAFG-CSL231109458.txt +++ b/BAFG/MSBNK-BAFG-CSL231109458.txt @@ -14,6 +14,7 @@ CH$SMILES: c1ccc(cc1)[P+](Cc2ccccn2)(c3ccccc3)c4ccccc4 CH$IUPAC: InChI=1S/C24H21NP/c1-4-13-22(14-5-1)26(23-15-6-2-7-16-23,24-17-8-3-9-18-24)20-21-12-10-11-19-25-21/h1-19H,20H2/q+1 CH$LINK: CAS 99662-46-1 CH$LINK: INCHIKEY KAYCSCULGYYNFT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094580.txt b/BAFG/MSBNK-BAFG-CSL2311094580.txt index 90384f74f72..9baa7ddff7a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094580.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094580.txt @@ -15,6 +15,7 @@ CH$SMILES: c1cc2c(c(c1)O)[nH]nn2 CH$IUPAC: InChI=1S/C6H5N3O/c10-5-3-1-2-4-6(5)8-9-7-4/h1-3,10H,(H,7,8,9) CH$LINK: CAS 26725-51-9 CH$LINK: INCHIKEY JMTMSDXUXJISAY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000315; Organic compounds; Organoheterocyclic compounds; Benzotriazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094581.txt b/BAFG/MSBNK-BAFG-CSL2311094581.txt index f0c6242492c..11cb09602c4 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094581.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094581.txt @@ -15,6 +15,7 @@ CH$SMILES: c1cc2c(c(c1)O)[nH]nn2 CH$IUPAC: InChI=1S/C6H5N3O/c10-5-3-1-2-4-6(5)8-9-7-4/h1-3,10H,(H,7,8,9) CH$LINK: CAS 26725-51-9 CH$LINK: INCHIKEY JMTMSDXUXJISAY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000315; Organic compounds; Organoheterocyclic compounds; Benzotriazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094582.txt b/BAFG/MSBNK-BAFG-CSL2311094582.txt index 5101c8c8636..ed13b18b72d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094582.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094582.txt @@ -15,6 +15,7 @@ CH$SMILES: c1cc2c(c(c1)O)[nH]nn2 CH$IUPAC: InChI=1S/C6H5N3O/c10-5-3-1-2-4-6(5)8-9-7-4/h1-3,10H,(H,7,8,9) CH$LINK: CAS 26725-51-9 CH$LINK: INCHIKEY JMTMSDXUXJISAY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000315; Organic compounds; Organoheterocyclic compounds; Benzotriazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094583.txt b/BAFG/MSBNK-BAFG-CSL2311094583.txt index 72a220386eb..5e763b6e6fc 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094583.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094583.txt @@ -15,6 +15,7 @@ CH$SMILES: c1cc2c(c(c1)O)[nH]nn2 CH$IUPAC: InChI=1S/C6H5N3O/c10-5-3-1-2-4-6(5)8-9-7-4/h1-3,10H,(H,7,8,9) CH$LINK: CAS 26725-51-9 CH$LINK: INCHIKEY JMTMSDXUXJISAY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000315; Organic compounds; Organoheterocyclic compounds; Benzotriazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094584.txt b/BAFG/MSBNK-BAFG-CSL2311094584.txt index 987e099b307..1976324b72d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094584.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094584.txt @@ -15,6 +15,7 @@ CH$SMILES: c1cc2c(c(c1)O)[nH]nn2 CH$IUPAC: InChI=1S/C6H5N3O/c10-5-3-1-2-4-6(5)8-9-7-4/h1-3,10H,(H,7,8,9) CH$LINK: CAS 26725-51-9 CH$LINK: INCHIKEY JMTMSDXUXJISAY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000315; Organic compounds; Organoheterocyclic compounds; Benzotriazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094585.txt b/BAFG/MSBNK-BAFG-CSL2311094585.txt index 14d651a5717..52f6c9cf017 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094585.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094585.txt @@ -15,6 +15,7 @@ CH$SMILES: c1cc2c(c(c1)O)[nH]nn2 CH$IUPAC: InChI=1S/C6H5N3O/c10-5-3-1-2-4-6(5)8-9-7-4/h1-3,10H,(H,7,8,9) CH$LINK: CAS 26725-51-9 CH$LINK: INCHIKEY JMTMSDXUXJISAY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000315; Organic compounds; Organoheterocyclic compounds; Benzotriazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094586.txt b/BAFG/MSBNK-BAFG-CSL2311094586.txt index fa6258d5c41..1827070d21a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094586.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094586.txt @@ -15,6 +15,7 @@ CH$SMILES: c1cc2c(c(c1)O)[nH]nn2 CH$IUPAC: InChI=1S/C6H5N3O/c10-5-3-1-2-4-6(5)8-9-7-4/h1-3,10H,(H,7,8,9) CH$LINK: CAS 26725-51-9 CH$LINK: INCHIKEY JMTMSDXUXJISAY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000315; Organic compounds; Organoheterocyclic compounds; Benzotriazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094587.txt b/BAFG/MSBNK-BAFG-CSL2311094587.txt index 64f805a96ef..6d6aa693920 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094587.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094587.txt @@ -15,6 +15,7 @@ CH$SMILES: c1cc2c(c(c1)O)[nH]nn2 CH$IUPAC: InChI=1S/C6H5N3O/c10-5-3-1-2-4-6(5)8-9-7-4/h1-3,10H,(H,7,8,9) CH$LINK: CAS 26725-51-9 CH$LINK: INCHIKEY JMTMSDXUXJISAY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000315; Organic compounds; Organoheterocyclic compounds; Benzotriazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094588.txt b/BAFG/MSBNK-BAFG-CSL2311094588.txt index b355d229449..79cc7d45fce 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094588.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094588.txt @@ -15,6 +15,7 @@ CH$SMILES: c1cc2c(c(c1)O)[nH]nn2 CH$IUPAC: InChI=1S/C6H5N3O/c10-5-3-1-2-4-6(5)8-9-7-4/h1-3,10H,(H,7,8,9) CH$LINK: CAS 26725-51-9 CH$LINK: INCHIKEY JMTMSDXUXJISAY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000315; Organic compounds; Organoheterocyclic compounds; Benzotriazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094589.txt b/BAFG/MSBNK-BAFG-CSL2311094589.txt index 0e096f4f1f0..19523e27d84 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094589.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094589.txt @@ -15,6 +15,7 @@ CH$SMILES: c1cc2c(c(c1)O)[nH]nn2 CH$IUPAC: InChI=1S/C6H5N3O/c10-5-3-1-2-4-6(5)8-9-7-4/h1-3,10H,(H,7,8,9) CH$LINK: CAS 26725-51-9 CH$LINK: INCHIKEY JMTMSDXUXJISAY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000315; Organic compounds; Organoheterocyclic compounds; Benzotriazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109459.txt b/BAFG/MSBNK-BAFG-CSL231109459.txt index 076c1f160a6..eb0af01b5a3 100644 --- a/BAFG/MSBNK-BAFG-CSL231109459.txt +++ b/BAFG/MSBNK-BAFG-CSL231109459.txt @@ -14,6 +14,7 @@ CH$SMILES: c1ccc(cc1)[P+](Cc2ccccn2)(c3ccccc3)c4ccccc4 CH$IUPAC: InChI=1S/C24H21NP/c1-4-13-22(14-5-1)26(23-15-6-2-7-16-23,24-17-8-3-9-18-24)20-21-12-10-11-19-25-21/h1-19H,20H2/q+1 CH$LINK: CAS 99662-46-1 CH$LINK: INCHIKEY KAYCSCULGYYNFT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094590.txt b/BAFG/MSBNK-BAFG-CSL2311094590.txt index 01cb22e35b7..f5a5c1ade54 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094590.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094590.txt @@ -15,6 +15,7 @@ CH$SMILES: c1cc2c(c(c1)O)[nH]nn2 CH$IUPAC: InChI=1S/C6H5N3O/c10-5-3-1-2-4-6(5)8-9-7-4/h1-3,10H,(H,7,8,9) CH$LINK: CAS 26725-51-9 CH$LINK: INCHIKEY JMTMSDXUXJISAY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000315; Organic compounds; Organoheterocyclic compounds; Benzotriazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094591.txt b/BAFG/MSBNK-BAFG-CSL2311094591.txt index b86182fa189..c95bb82b7a6 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094591.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094591.txt @@ -15,6 +15,7 @@ CH$SMILES: c1cc2c(c(c1)O)[nH]nn2 CH$IUPAC: InChI=1S/C6H5N3O/c10-5-3-1-2-4-6(5)8-9-7-4/h1-3,10H,(H,7,8,9) CH$LINK: CAS 26725-51-9 CH$LINK: INCHIKEY JMTMSDXUXJISAY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000315; Organic compounds; Organoheterocyclic compounds; Benzotriazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094592.txt b/BAFG/MSBNK-BAFG-CSL2311094592.txt index 9ef1fbad4ce..54d7a39ab34 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094592.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094592.txt @@ -15,6 +15,7 @@ CH$SMILES: OC(Cn1cncn1)(Cn2cncn2)c3ccc(F)cc3F CH$IUPAC: InChI=1S/C13H12F2N6O/c14-10-1-2-11(12(15)3-10)13(22,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9,22H,4-5H2 CH$LINK: CAS 86386-73-4 CH$LINK: INCHIKEY RFHAOTPXVQNOHP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094593.txt b/BAFG/MSBNK-BAFG-CSL2311094593.txt index 73c0147e5b7..e6cad1f13cc 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094593.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094593.txt @@ -15,6 +15,7 @@ CH$SMILES: OC(Cn1cncn1)(Cn2cncn2)c3ccc(F)cc3F CH$IUPAC: InChI=1S/C13H12F2N6O/c14-10-1-2-11(12(15)3-10)13(22,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9,22H,4-5H2 CH$LINK: CAS 86386-73-4 CH$LINK: INCHIKEY RFHAOTPXVQNOHP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094594.txt b/BAFG/MSBNK-BAFG-CSL2311094594.txt index 4837f0e8ee2..dd25716d2f4 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094594.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094594.txt @@ -15,6 +15,7 @@ CH$SMILES: OC(Cn1cncn1)(Cn2cncn2)c3ccc(F)cc3F CH$IUPAC: InChI=1S/C13H12F2N6O/c14-10-1-2-11(12(15)3-10)13(22,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9,22H,4-5H2 CH$LINK: CAS 86386-73-4 CH$LINK: INCHIKEY RFHAOTPXVQNOHP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094595.txt b/BAFG/MSBNK-BAFG-CSL2311094595.txt index b4778ec253c..dfd5ce3c953 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094595.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094595.txt @@ -15,6 +15,7 @@ CH$SMILES: OC(Cn1cncn1)(Cn2cncn2)c3ccc(F)cc3F CH$IUPAC: InChI=1S/C13H12F2N6O/c14-10-1-2-11(12(15)3-10)13(22,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9,22H,4-5H2 CH$LINK: CAS 86386-73-4 CH$LINK: INCHIKEY RFHAOTPXVQNOHP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094596.txt b/BAFG/MSBNK-BAFG-CSL2311094596.txt index 28e2ee02689..c25c1a37ba8 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094596.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094596.txt @@ -15,6 +15,7 @@ CH$SMILES: OC(Cn1cncn1)(Cn2cncn2)c3ccc(F)cc3F CH$IUPAC: InChI=1S/C13H12F2N6O/c14-10-1-2-11(12(15)3-10)13(22,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9,22H,4-5H2 CH$LINK: CAS 86386-73-4 CH$LINK: INCHIKEY RFHAOTPXVQNOHP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094597.txt b/BAFG/MSBNK-BAFG-CSL2311094597.txt index b88643f16aa..509fce0ad5a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094597.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094597.txt @@ -15,6 +15,7 @@ CH$SMILES: OC(Cn1cncn1)(Cn2cncn2)c3ccc(F)cc3F CH$IUPAC: InChI=1S/C13H12F2N6O/c14-10-1-2-11(12(15)3-10)13(22,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9,22H,4-5H2 CH$LINK: CAS 86386-73-4 CH$LINK: INCHIKEY RFHAOTPXVQNOHP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094598.txt b/BAFG/MSBNK-BAFG-CSL2311094598.txt index cad7a3406be..0722ad51cc3 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094598.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094598.txt @@ -15,6 +15,7 @@ CH$SMILES: OC(Cn1cncn1)(Cn2cncn2)c3ccc(F)cc3F CH$IUPAC: InChI=1S/C13H12F2N6O/c14-10-1-2-11(12(15)3-10)13(22,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9,22H,4-5H2 CH$LINK: CAS 86386-73-4 CH$LINK: INCHIKEY RFHAOTPXVQNOHP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094599.txt b/BAFG/MSBNK-BAFG-CSL2311094599.txt index a9d3f1914dc..e34ddb8da4a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094599.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094599.txt @@ -15,6 +15,7 @@ CH$SMILES: OC(Cn1cncn1)(Cn2cncn2)c3ccc(F)cc3F CH$IUPAC: InChI=1S/C13H12F2N6O/c14-10-1-2-11(12(15)3-10)13(22,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9,22H,4-5H2 CH$LINK: CAS 86386-73-4 CH$LINK: INCHIKEY RFHAOTPXVQNOHP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23110946.txt b/BAFG/MSBNK-BAFG-CSL23110946.txt index ddd2aa6a0a7..ad6351237ba 100644 --- a/BAFG/MSBNK-BAFG-CSL23110946.txt +++ b/BAFG/MSBNK-BAFG-CSL23110946.txt @@ -15,6 +15,7 @@ CH$SMILES: C[N+](C)(C)Cc1ccc(cc1)C=C CH$IUPAC: InChI=1S/C12H18N/c1-5-11-6-8-12(9-7-11)10-13(2,3)4/h5-9H,1,10H2,2-4H3/q+1 CH$LINK: CAS 46231-82-7 CH$LINK: INCHIKEY WIKAJTNLVCYEQJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109460.txt b/BAFG/MSBNK-BAFG-CSL231109460.txt index 75a81787f15..003d74ce9fd 100644 --- a/BAFG/MSBNK-BAFG-CSL231109460.txt +++ b/BAFG/MSBNK-BAFG-CSL231109460.txt @@ -14,6 +14,7 @@ CH$SMILES: c1ccc(cc1)[P+](Cc2ccccn2)(c3ccccc3)c4ccccc4 CH$IUPAC: InChI=1S/C24H21NP/c1-4-13-22(14-5-1)26(23-15-6-2-7-16-23,24-17-8-3-9-18-24)20-21-12-10-11-19-25-21/h1-19H,20H2/q+1 CH$LINK: CAS 99662-46-1 CH$LINK: INCHIKEY KAYCSCULGYYNFT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094600.txt b/BAFG/MSBNK-BAFG-CSL2311094600.txt index 5b6b0f3a943..20e73d0dac7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094600.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094600.txt @@ -15,6 +15,7 @@ CH$SMILES: OC(Cn1cncn1)(Cn2cncn2)c3ccc(F)cc3F CH$IUPAC: InChI=1S/C13H12F2N6O/c14-10-1-2-11(12(15)3-10)13(22,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9,22H,4-5H2 CH$LINK: CAS 86386-73-4 CH$LINK: INCHIKEY RFHAOTPXVQNOHP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094601.txt b/BAFG/MSBNK-BAFG-CSL2311094601.txt index 581be2b2aea..b8f0a5dc5c3 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094601.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094601.txt @@ -15,6 +15,7 @@ CH$SMILES: OC(Cn1cncn1)(Cn2cncn2)c3ccc(F)cc3F CH$IUPAC: InChI=1S/C13H12F2N6O/c14-10-1-2-11(12(15)3-10)13(22,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9,22H,4-5H2 CH$LINK: CAS 86386-73-4 CH$LINK: INCHIKEY RFHAOTPXVQNOHP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094602.txt b/BAFG/MSBNK-BAFG-CSL2311094602.txt index f1c07af7968..b085457dc29 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094602.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094602.txt @@ -15,6 +15,7 @@ CH$SMILES: OC(Cn1cncn1)(Cn2cncn2)c3ccc(F)cc3F CH$IUPAC: InChI=1S/C13H12F2N6O/c14-10-1-2-11(12(15)3-10)13(22,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9,22H,4-5H2 CH$LINK: CAS 86386-73-4 CH$LINK: INCHIKEY RFHAOTPXVQNOHP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094603.txt b/BAFG/MSBNK-BAFG-CSL2311094603.txt index 8eb7de66861..be3c9fe6f13 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094603.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094603.txt @@ -15,6 +15,7 @@ CH$SMILES: OC(Cn1cncn1)(Cn2cncn2)c3ccc(F)cc3F CH$IUPAC: InChI=1S/C13H12F2N6O/c14-10-1-2-11(12(15)3-10)13(22,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9,22H,4-5H2 CH$LINK: CAS 86386-73-4 CH$LINK: INCHIKEY RFHAOTPXVQNOHP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094604.txt b/BAFG/MSBNK-BAFG-CSL2311094604.txt index 6870863430b..f81945fb403 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094604.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094604.txt @@ -15,6 +15,7 @@ CH$SMILES: OC(Cn1cncn1)(Cn2cncn2)c3ccc(F)cc3F CH$IUPAC: InChI=1S/C13H12F2N6O/c14-10-1-2-11(12(15)3-10)13(22,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9,22H,4-5H2 CH$LINK: CAS 86386-73-4 CH$LINK: INCHIKEY RFHAOTPXVQNOHP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094605.txt b/BAFG/MSBNK-BAFG-CSL2311094605.txt index 9ded69a3a8e..77e6b6f6e68 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094605.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094605.txt @@ -15,6 +15,7 @@ CH$SMILES: OC(Cn1cncn1)(Cn2cncn2)c3ccc(F)cc3F CH$IUPAC: InChI=1S/C13H12F2N6O/c14-10-1-2-11(12(15)3-10)13(22,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9,22H,4-5H2 CH$LINK: CAS 86386-73-4 CH$LINK: INCHIKEY RFHAOTPXVQNOHP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094606.txt b/BAFG/MSBNK-BAFG-CSL2311094606.txt index 05dd545c1fc..908b0dc989f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094606.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094606.txt @@ -15,6 +15,7 @@ CH$SMILES: OC(Cn1cncn1)(Cn2cncn2)c3ccc(F)cc3F CH$IUPAC: InChI=1S/C13H12F2N6O/c14-10-1-2-11(12(15)3-10)13(22,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9,22H,4-5H2 CH$LINK: CAS 86386-73-4 CH$LINK: INCHIKEY RFHAOTPXVQNOHP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094607.txt b/BAFG/MSBNK-BAFG-CSL2311094607.txt index 6860bab706d..47d511f3fa5 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094607.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094607.txt @@ -15,6 +15,7 @@ CH$SMILES: OC(Cn1cncn1)(Cn2cncn2)c3ccc(F)cc3F CH$IUPAC: InChI=1S/C13H12F2N6O/c14-10-1-2-11(12(15)3-10)13(22,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9,22H,4-5H2 CH$LINK: CAS 86386-73-4 CH$LINK: INCHIKEY RFHAOTPXVQNOHP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094608.txt b/BAFG/MSBNK-BAFG-CSL2311094608.txt index 7bcb78e2f5d..83aa6408167 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094608.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094608.txt @@ -15,6 +15,7 @@ CH$SMILES: CNC(=O)N(C)c1sc2ccccc2n1 CH$IUPAC: InChI=1S/C10H11N3OS/c1-11-9(14)13(2)10-12-7-5-3-4-6-8(7)15-10/h3-6H,1-2H3,(H,11,14) CH$LINK: CAS 18691-97-9 CH$LINK: INCHIKEY RRVIAQKBTUQODI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094609.txt b/BAFG/MSBNK-BAFG-CSL2311094609.txt index 5d22193ba9c..58e0577ebc4 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094609.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094609.txt @@ -15,6 +15,7 @@ CH$SMILES: CNC(=O)N(C)c1sc2ccccc2n1 CH$IUPAC: InChI=1S/C10H11N3OS/c1-11-9(14)13(2)10-12-7-5-3-4-6-8(7)15-10/h3-6H,1-2H3,(H,11,14) CH$LINK: CAS 18691-97-9 CH$LINK: INCHIKEY RRVIAQKBTUQODI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109461.txt b/BAFG/MSBNK-BAFG-CSL231109461.txt index d098655fd1d..b69b54d12eb 100644 --- a/BAFG/MSBNK-BAFG-CSL231109461.txt +++ b/BAFG/MSBNK-BAFG-CSL231109461.txt @@ -14,6 +14,7 @@ CH$SMILES: c1ccc(cc1)[P+](Cc2ccccn2)(c3ccccc3)c4ccccc4 CH$IUPAC: InChI=1S/C24H21NP/c1-4-13-22(14-5-1)26(23-15-6-2-7-16-23,24-17-8-3-9-18-24)20-21-12-10-11-19-25-21/h1-19H,20H2/q+1 CH$LINK: CAS 99662-46-1 CH$LINK: INCHIKEY KAYCSCULGYYNFT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094610.txt b/BAFG/MSBNK-BAFG-CSL2311094610.txt index 9af19b63ebe..af688092378 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094610.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094610.txt @@ -15,6 +15,7 @@ CH$SMILES: CNC(=O)N(C)c1sc2ccccc2n1 CH$IUPAC: InChI=1S/C10H11N3OS/c1-11-9(14)13(2)10-12-7-5-3-4-6-8(7)15-10/h3-6H,1-2H3,(H,11,14) CH$LINK: CAS 18691-97-9 CH$LINK: INCHIKEY RRVIAQKBTUQODI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094611.txt b/BAFG/MSBNK-BAFG-CSL2311094611.txt index 4fb00e7b3b7..be1f54818aa 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094611.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094611.txt @@ -15,6 +15,7 @@ CH$SMILES: CNC(=O)N(C)c1sc2ccccc2n1 CH$IUPAC: InChI=1S/C10H11N3OS/c1-11-9(14)13(2)10-12-7-5-3-4-6-8(7)15-10/h3-6H,1-2H3,(H,11,14) CH$LINK: CAS 18691-97-9 CH$LINK: INCHIKEY RRVIAQKBTUQODI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094612.txt b/BAFG/MSBNK-BAFG-CSL2311094612.txt index c24d04ce6de..d2dc002b301 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094612.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094612.txt @@ -15,6 +15,7 @@ CH$SMILES: CNC(=O)N(C)c1sc2ccccc2n1 CH$IUPAC: InChI=1S/C10H11N3OS/c1-11-9(14)13(2)10-12-7-5-3-4-6-8(7)15-10/h3-6H,1-2H3,(H,11,14) CH$LINK: CAS 18691-97-9 CH$LINK: INCHIKEY RRVIAQKBTUQODI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094613.txt b/BAFG/MSBNK-BAFG-CSL2311094613.txt index c313e81a9e9..1f275a5a538 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094613.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094613.txt @@ -15,6 +15,7 @@ CH$SMILES: CNC(=O)N(C)c1sc2ccccc2n1 CH$IUPAC: InChI=1S/C10H11N3OS/c1-11-9(14)13(2)10-12-7-5-3-4-6-8(7)15-10/h3-6H,1-2H3,(H,11,14) CH$LINK: CAS 18691-97-9 CH$LINK: INCHIKEY RRVIAQKBTUQODI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094614.txt b/BAFG/MSBNK-BAFG-CSL2311094614.txt index 586605ab037..3ef2e5ec863 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094614.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094614.txt @@ -15,6 +15,7 @@ CH$SMILES: CNC(=O)N(C)c1sc2ccccc2n1 CH$IUPAC: InChI=1S/C10H11N3OS/c1-11-9(14)13(2)10-12-7-5-3-4-6-8(7)15-10/h3-6H,1-2H3,(H,11,14) CH$LINK: CAS 18691-97-9 CH$LINK: INCHIKEY RRVIAQKBTUQODI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094615.txt b/BAFG/MSBNK-BAFG-CSL2311094615.txt index bf3a2545f98..3a7a91e2af5 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094615.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094615.txt @@ -15,6 +15,7 @@ CH$SMILES: CNC(=O)N(C)c1sc2ccccc2n1 CH$IUPAC: InChI=1S/C10H11N3OS/c1-11-9(14)13(2)10-12-7-5-3-4-6-8(7)15-10/h3-6H,1-2H3,(H,11,14) CH$LINK: CAS 18691-97-9 CH$LINK: INCHIKEY RRVIAQKBTUQODI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094616.txt b/BAFG/MSBNK-BAFG-CSL2311094616.txt index fb97be3a9ff..1994b356477 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094616.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094616.txt @@ -15,6 +15,7 @@ CH$SMILES: CNC(=O)N(C)c1sc2ccccc2n1 CH$IUPAC: InChI=1S/C10H11N3OS/c1-11-9(14)13(2)10-12-7-5-3-4-6-8(7)15-10/h3-6H,1-2H3,(H,11,14) CH$LINK: CAS 18691-97-9 CH$LINK: INCHIKEY RRVIAQKBTUQODI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094617.txt b/BAFG/MSBNK-BAFG-CSL2311094617.txt index fae7d5ed179..5c7d3781b42 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094617.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094617.txt @@ -15,6 +15,7 @@ CH$SMILES: CNC(=O)N(C)c1sc2ccccc2n1 CH$IUPAC: InChI=1S/C10H11N3OS/c1-11-9(14)13(2)10-12-7-5-3-4-6-8(7)15-10/h3-6H,1-2H3,(H,11,14) CH$LINK: CAS 18691-97-9 CH$LINK: INCHIKEY RRVIAQKBTUQODI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094618.txt b/BAFG/MSBNK-BAFG-CSL2311094618.txt index 06650825269..8a86869a6c8 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094618.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094618.txt @@ -15,6 +15,7 @@ CH$SMILES: CNC(=O)N(C)c1sc2ccccc2n1 CH$IUPAC: InChI=1S/C10H11N3OS/c1-11-9(14)13(2)10-12-7-5-3-4-6-8(7)15-10/h3-6H,1-2H3,(H,11,14) CH$LINK: CAS 18691-97-9 CH$LINK: INCHIKEY RRVIAQKBTUQODI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094619.txt b/BAFG/MSBNK-BAFG-CSL2311094619.txt index 39a080c2c94..969258c9349 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094619.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094619.txt @@ -15,6 +15,7 @@ CH$SMILES: CNC(=O)N(C)c1sc2ccccc2n1 CH$IUPAC: InChI=1S/C10H11N3OS/c1-11-9(14)13(2)10-12-7-5-3-4-6-8(7)15-10/h3-6H,1-2H3,(H,11,14) CH$LINK: CAS 18691-97-9 CH$LINK: INCHIKEY RRVIAQKBTUQODI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109462.txt b/BAFG/MSBNK-BAFG-CSL231109462.txt index 7096b353ad3..8aaf8528e7b 100644 --- a/BAFG/MSBNK-BAFG-CSL231109462.txt +++ b/BAFG/MSBNK-BAFG-CSL231109462.txt @@ -14,6 +14,7 @@ CH$SMILES: c1ccc(cc1)[P+](Cc2ccccn2)(c3ccccc3)c4ccccc4 CH$IUPAC: InChI=1S/C24H21NP/c1-4-13-22(14-5-1)26(23-15-6-2-7-16-23,24-17-8-3-9-18-24)20-21-12-10-11-19-25-21/h1-19H,20H2/q+1 CH$LINK: CAS 99662-46-1 CH$LINK: INCHIKEY KAYCSCULGYYNFT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094620.txt b/BAFG/MSBNK-BAFG-CSL2311094620.txt index be229b3d01e..e9c22379abc 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094620.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094620.txt @@ -15,6 +15,7 @@ CH$SMILES: CNC(=O)N(C)c1sc2ccccc2n1 CH$IUPAC: InChI=1S/C10H11N3OS/c1-11-9(14)13(2)10-12-7-5-3-4-6-8(7)15-10/h3-6H,1-2H3,(H,11,14) CH$LINK: CAS 18691-97-9 CH$LINK: INCHIKEY RRVIAQKBTUQODI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094621.txt b/BAFG/MSBNK-BAFG-CSL2311094621.txt index 52e45dcb873..6d0637bf75c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094621.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094621.txt @@ -15,6 +15,7 @@ CH$SMILES: CNC(=O)N(C)c1sc2ccccc2n1 CH$IUPAC: InChI=1S/C10H11N3OS/c1-11-9(14)13(2)10-12-7-5-3-4-6-8(7)15-10/h3-6H,1-2H3,(H,11,14) CH$LINK: CAS 18691-97-9 CH$LINK: INCHIKEY RRVIAQKBTUQODI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094622.txt b/BAFG/MSBNK-BAFG-CSL2311094622.txt index 354becf9bf3..1850a1a7f11 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094622.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094622.txt @@ -15,6 +15,7 @@ CH$SMILES: CNC(=O)N(C)c1sc2ccccc2n1 CH$IUPAC: InChI=1S/C10H11N3OS/c1-11-9(14)13(2)10-12-7-5-3-4-6-8(7)15-10/h3-6H,1-2H3,(H,11,14) CH$LINK: CAS 18691-97-9 CH$LINK: INCHIKEY RRVIAQKBTUQODI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094623.txt b/BAFG/MSBNK-BAFG-CSL2311094623.txt index 3ae5a0e4320..3430ca1d430 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094623.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094623.txt @@ -15,6 +15,7 @@ CH$SMILES: CNC(=O)N(C)c1sc2ccccc2n1 CH$IUPAC: InChI=1S/C10H11N3OS/c1-11-9(14)13(2)10-12-7-5-3-4-6-8(7)15-10/h3-6H,1-2H3,(H,11,14) CH$LINK: CAS 18691-97-9 CH$LINK: INCHIKEY RRVIAQKBTUQODI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094624.txt b/BAFG/MSBNK-BAFG-CSL2311094624.txt index 1d09b5be850..65b4fb1cb05 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094624.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094624.txt @@ -15,6 +15,7 @@ CH$SMILES: NC(=O)N1c2ccccc2C(O)C(O)c3ccccc13 CH$IUPAC: InChI=1S/C15H14N2O3/c16-15(20)17-11-7-3-1-5-9(11)13(18)14(19)10-6-2-4-8-12(10)17/h1-8,13-14,18-19H,(H2,16,20) CH$LINK: CAS 35079-97-1 CH$LINK: INCHIKEY PRGQOPPDPVELEG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000320; Organic compounds; Organoheterocyclic compounds; Benzazepines; Dibenzazepines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094625.txt b/BAFG/MSBNK-BAFG-CSL2311094625.txt index b855be7aeb9..2f076e0c7e0 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094625.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094625.txt @@ -15,6 +15,7 @@ CH$SMILES: NC(=O)N1c2ccccc2C(O)C(O)c3ccccc13 CH$IUPAC: InChI=1S/C15H14N2O3/c16-15(20)17-11-7-3-1-5-9(11)13(18)14(19)10-6-2-4-8-12(10)17/h1-8,13-14,18-19H,(H2,16,20) CH$LINK: CAS 35079-97-1 CH$LINK: INCHIKEY PRGQOPPDPVELEG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000320; Organic compounds; Organoheterocyclic compounds; Benzazepines; Dibenzazepines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094626.txt b/BAFG/MSBNK-BAFG-CSL2311094626.txt index 9d6f20e3b6a..1ade8dcccc1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094626.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094626.txt @@ -15,6 +15,7 @@ CH$SMILES: NC(=O)N1c2ccccc2C(O)C(O)c3ccccc13 CH$IUPAC: InChI=1S/C15H14N2O3/c16-15(20)17-11-7-3-1-5-9(11)13(18)14(19)10-6-2-4-8-12(10)17/h1-8,13-14,18-19H,(H2,16,20) CH$LINK: CAS 35079-97-1 CH$LINK: INCHIKEY PRGQOPPDPVELEG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000320; Organic compounds; Organoheterocyclic compounds; Benzazepines; Dibenzazepines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094627.txt b/BAFG/MSBNK-BAFG-CSL2311094627.txt index 9cba840a868..e3d51277edb 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094627.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094627.txt @@ -15,6 +15,7 @@ CH$SMILES: NC(=O)N1c2ccccc2C(O)C(O)c3ccccc13 CH$IUPAC: InChI=1S/C15H14N2O3/c16-15(20)17-11-7-3-1-5-9(11)13(18)14(19)10-6-2-4-8-12(10)17/h1-8,13-14,18-19H,(H2,16,20) CH$LINK: CAS 35079-97-1 CH$LINK: INCHIKEY PRGQOPPDPVELEG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000320; Organic compounds; Organoheterocyclic compounds; Benzazepines; Dibenzazepines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094628.txt b/BAFG/MSBNK-BAFG-CSL2311094628.txt index e8785062102..507c23d8b11 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094628.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094628.txt @@ -15,6 +15,7 @@ CH$SMILES: NC(=O)N1c2ccccc2C(O)C(O)c3ccccc13 CH$IUPAC: InChI=1S/C15H14N2O3/c16-15(20)17-11-7-3-1-5-9(11)13(18)14(19)10-6-2-4-8-12(10)17/h1-8,13-14,18-19H,(H2,16,20) CH$LINK: CAS 35079-97-1 CH$LINK: INCHIKEY PRGQOPPDPVELEG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000320; Organic compounds; Organoheterocyclic compounds; Benzazepines; Dibenzazepines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094629.txt b/BAFG/MSBNK-BAFG-CSL2311094629.txt index 6f75620d122..b5a432694bd 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094629.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094629.txt @@ -15,6 +15,7 @@ CH$SMILES: NC(=O)N1c2ccccc2C(O)C(O)c3ccccc13 CH$IUPAC: InChI=1S/C15H14N2O3/c16-15(20)17-11-7-3-1-5-9(11)13(18)14(19)10-6-2-4-8-12(10)17/h1-8,13-14,18-19H,(H2,16,20) CH$LINK: CAS 35079-97-1 CH$LINK: INCHIKEY PRGQOPPDPVELEG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000320; Organic compounds; Organoheterocyclic compounds; Benzazepines; Dibenzazepines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109463.txt b/BAFG/MSBNK-BAFG-CSL231109463.txt index 8beff985500..31b4af2846e 100644 --- a/BAFG/MSBNK-BAFG-CSL231109463.txt +++ b/BAFG/MSBNK-BAFG-CSL231109463.txt @@ -14,6 +14,7 @@ CH$SMILES: c1ccc(cc1)[P+](Cc2ccccn2)(c3ccccc3)c4ccccc4 CH$IUPAC: InChI=1S/C24H21NP/c1-4-13-22(14-5-1)26(23-15-6-2-7-16-23,24-17-8-3-9-18-24)20-21-12-10-11-19-25-21/h1-19H,20H2/q+1 CH$LINK: CAS 99662-46-1 CH$LINK: INCHIKEY KAYCSCULGYYNFT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094630.txt b/BAFG/MSBNK-BAFG-CSL2311094630.txt index 2da4158d896..b57af1e2fce 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094630.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094630.txt @@ -15,6 +15,7 @@ CH$SMILES: NC(=O)N1c2ccccc2C(O)C(O)c3ccccc13 CH$IUPAC: InChI=1S/C15H14N2O3/c16-15(20)17-11-7-3-1-5-9(11)13(18)14(19)10-6-2-4-8-12(10)17/h1-8,13-14,18-19H,(H2,16,20) CH$LINK: CAS 35079-97-1 CH$LINK: INCHIKEY PRGQOPPDPVELEG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000320; Organic compounds; Organoheterocyclic compounds; Benzazepines; Dibenzazepines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094631.txt b/BAFG/MSBNK-BAFG-CSL2311094631.txt index 2240400f6a0..2af80018d86 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094631.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094631.txt @@ -15,6 +15,7 @@ CH$SMILES: NC(=O)N1c2ccccc2C(O)C(O)c3ccccc13 CH$IUPAC: InChI=1S/C15H14N2O3/c16-15(20)17-11-7-3-1-5-9(11)13(18)14(19)10-6-2-4-8-12(10)17/h1-8,13-14,18-19H,(H2,16,20) CH$LINK: CAS 35079-97-1 CH$LINK: INCHIKEY PRGQOPPDPVELEG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000320; Organic compounds; Organoheterocyclic compounds; Benzazepines; Dibenzazepines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094632.txt b/BAFG/MSBNK-BAFG-CSL2311094632.txt index 2e8c66905b8..260d598bf19 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094632.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094632.txt @@ -15,6 +15,7 @@ CH$SMILES: NC(=O)N1c2ccccc2C(O)C(O)c3ccccc13 CH$IUPAC: InChI=1S/C15H14N2O3/c16-15(20)17-11-7-3-1-5-9(11)13(18)14(19)10-6-2-4-8-12(10)17/h1-8,13-14,18-19H,(H2,16,20) CH$LINK: CAS 35079-97-1 CH$LINK: INCHIKEY PRGQOPPDPVELEG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000320; Organic compounds; Organoheterocyclic compounds; Benzazepines; Dibenzazepines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094633.txt b/BAFG/MSBNK-BAFG-CSL2311094633.txt index 004656632b0..fc379a5eaa7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094633.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094633.txt @@ -15,6 +15,7 @@ CH$SMILES: NC(=O)N1c2ccccc2C(O)C(O)c3ccccc13 CH$IUPAC: InChI=1S/C15H14N2O3/c16-15(20)17-11-7-3-1-5-9(11)13(18)14(19)10-6-2-4-8-12(10)17/h1-8,13-14,18-19H,(H2,16,20) CH$LINK: CAS 35079-97-1 CH$LINK: INCHIKEY PRGQOPPDPVELEG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000320; Organic compounds; Organoheterocyclic compounds; Benzazepines; Dibenzazepines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094634.txt b/BAFG/MSBNK-BAFG-CSL2311094634.txt index d9d3ccc1f4d..b914acdd8e2 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094634.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094634.txt @@ -15,6 +15,7 @@ CH$SMILES: NC(=O)N1c2ccccc2C(O)C(O)c3ccccc13 CH$IUPAC: InChI=1S/C15H14N2O3/c16-15(20)17-11-7-3-1-5-9(11)13(18)14(19)10-6-2-4-8-12(10)17/h1-8,13-14,18-19H,(H2,16,20) CH$LINK: CAS 35079-97-1 CH$LINK: INCHIKEY PRGQOPPDPVELEG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000320; Organic compounds; Organoheterocyclic compounds; Benzazepines; Dibenzazepines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094635.txt b/BAFG/MSBNK-BAFG-CSL2311094635.txt index 9a98e35c4de..6756d715a8f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094635.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094635.txt @@ -15,6 +15,7 @@ CH$SMILES: NC(=O)N1c2ccccc2C(O)C(O)c3ccccc13 CH$IUPAC: InChI=1S/C15H14N2O3/c16-15(20)17-11-7-3-1-5-9(11)13(18)14(19)10-6-2-4-8-12(10)17/h1-8,13-14,18-19H,(H2,16,20) CH$LINK: CAS 35079-97-1 CH$LINK: INCHIKEY PRGQOPPDPVELEG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000320; Organic compounds; Organoheterocyclic compounds; Benzazepines; Dibenzazepines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094636.txt b/BAFG/MSBNK-BAFG-CSL2311094636.txt index 7a37e5f8abf..a50478a3139 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094636.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094636.txt @@ -15,6 +15,7 @@ CH$SMILES: NC(=O)N1c2ccccc2C(O)C(O)c3ccccc13 CH$IUPAC: InChI=1S/C15H14N2O3/c16-15(20)17-11-7-3-1-5-9(11)13(18)14(19)10-6-2-4-8-12(10)17/h1-8,13-14,18-19H,(H2,16,20) CH$LINK: CAS 35079-97-1 CH$LINK: INCHIKEY PRGQOPPDPVELEG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000320; Organic compounds; Organoheterocyclic compounds; Benzazepines; Dibenzazepines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094637.txt b/BAFG/MSBNK-BAFG-CSL2311094637.txt index 2d59b54b121..111119b1103 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094637.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094637.txt @@ -15,6 +15,7 @@ CH$SMILES: NC(=O)N1c2ccccc2C(O)C(O)c3ccccc13 CH$IUPAC: InChI=1S/C15H14N2O3/c16-15(20)17-11-7-3-1-5-9(11)13(18)14(19)10-6-2-4-8-12(10)17/h1-8,13-14,18-19H,(H2,16,20) CH$LINK: CAS 35079-97-1 CH$LINK: INCHIKEY PRGQOPPDPVELEG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000320; Organic compounds; Organoheterocyclic compounds; Benzazepines; Dibenzazepines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094638.txt b/BAFG/MSBNK-BAFG-CSL2311094638.txt index 4b38d0c17b9..ed6866e4b7f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094638.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094638.txt @@ -15,6 +15,7 @@ CH$SMILES: NC(=O)N1c2ccccc2C(O)C(O)c3ccccc13 CH$IUPAC: InChI=1S/C15H14N2O3/c16-15(20)17-11-7-3-1-5-9(11)13(18)14(19)10-6-2-4-8-12(10)17/h1-8,13-14,18-19H,(H2,16,20) CH$LINK: CAS 35079-97-1 CH$LINK: INCHIKEY PRGQOPPDPVELEG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000320; Organic compounds; Organoheterocyclic compounds; Benzazepines; Dibenzazepines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094639.txt b/BAFG/MSBNK-BAFG-CSL2311094639.txt index 63c1616a38d..6cd0fe9485a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094639.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094639.txt @@ -15,6 +15,7 @@ CH$SMILES: NC(=O)N1c2ccccc2C(O)C(O)c3ccccc13 CH$IUPAC: InChI=1S/C15H14N2O3/c16-15(20)17-11-7-3-1-5-9(11)13(18)14(19)10-6-2-4-8-12(10)17/h1-8,13-14,18-19H,(H2,16,20) CH$LINK: CAS 35079-97-1 CH$LINK: INCHIKEY PRGQOPPDPVELEG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000320; Organic compounds; Organoheterocyclic compounds; Benzazepines; Dibenzazepines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109464.txt b/BAFG/MSBNK-BAFG-CSL231109464.txt index b6bdc6c0150..0ec8891a1e4 100644 --- a/BAFG/MSBNK-BAFG-CSL231109464.txt +++ b/BAFG/MSBNK-BAFG-CSL231109464.txt @@ -14,6 +14,7 @@ CH$SMILES: c1ccc(cc1)[P+](Cc2ccccn2)(c3ccccc3)c4ccccc4 CH$IUPAC: InChI=1S/C24H21NP/c1-4-13-22(14-5-1)26(23-15-6-2-7-16-23,24-17-8-3-9-18-24)20-21-12-10-11-19-25-21/h1-19H,20H2/q+1 CH$LINK: CAS 99662-46-1 CH$LINK: INCHIKEY KAYCSCULGYYNFT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094640.txt b/BAFG/MSBNK-BAFG-CSL2311094640.txt index 3526c6b8a7b..ac80a12291d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094640.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094640.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1N(C(=O)C(=C1C)NC(C)=O)c2ccccc2 CH$IUPAC: InChI=1S/C13H15N3O2/c1-9-12(14-10(2)17)13(18)16(15(9)3)11-7-5-4-6-8-11/h4-8H,1-3H3,(H,14,17) CH$LINK: CAS 83-15-8 CH$LINK: INCHIKEY OIAGWXKSCXPNNZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000087; Organic compounds; Organoheterocyclic compounds; Azoles; Pyrazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094641.txt b/BAFG/MSBNK-BAFG-CSL2311094641.txt index 86940b844d2..dfa51f8d8ae 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094641.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094641.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1N(C(=O)C(=C1C)NC(C)=O)c2ccccc2 CH$IUPAC: InChI=1S/C13H15N3O2/c1-9-12(14-10(2)17)13(18)16(15(9)3)11-7-5-4-6-8-11/h4-8H,1-3H3,(H,14,17) CH$LINK: CAS 83-15-8 CH$LINK: INCHIKEY OIAGWXKSCXPNNZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000087; Organic compounds; Organoheterocyclic compounds; Azoles; Pyrazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094642.txt b/BAFG/MSBNK-BAFG-CSL2311094642.txt index 44d7875f45d..2ce96640b84 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094642.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094642.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1N(C(=O)C(=C1C)NC(C)=O)c2ccccc2 CH$IUPAC: InChI=1S/C13H15N3O2/c1-9-12(14-10(2)17)13(18)16(15(9)3)11-7-5-4-6-8-11/h4-8H,1-3H3,(H,14,17) CH$LINK: CAS 83-15-8 CH$LINK: INCHIKEY OIAGWXKSCXPNNZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000087; Organic compounds; Organoheterocyclic compounds; Azoles; Pyrazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094643.txt b/BAFG/MSBNK-BAFG-CSL2311094643.txt index b5ab8afd3ec..155f625451f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094643.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094643.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1N(C(=O)C(=C1C)NC(C)=O)c2ccccc2 CH$IUPAC: InChI=1S/C13H15N3O2/c1-9-12(14-10(2)17)13(18)16(15(9)3)11-7-5-4-6-8-11/h4-8H,1-3H3,(H,14,17) CH$LINK: CAS 83-15-8 CH$LINK: INCHIKEY OIAGWXKSCXPNNZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000087; Organic compounds; Organoheterocyclic compounds; Azoles; Pyrazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094644.txt b/BAFG/MSBNK-BAFG-CSL2311094644.txt index fe2fde07275..b604d804e0b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094644.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094644.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1N(C(=O)C(=C1C)NC(C)=O)c2ccccc2 CH$IUPAC: InChI=1S/C13H15N3O2/c1-9-12(14-10(2)17)13(18)16(15(9)3)11-7-5-4-6-8-11/h4-8H,1-3H3,(H,14,17) CH$LINK: CAS 83-15-8 CH$LINK: INCHIKEY OIAGWXKSCXPNNZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000087; Organic compounds; Organoheterocyclic compounds; Azoles; Pyrazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094645.txt b/BAFG/MSBNK-BAFG-CSL2311094645.txt index eafe27474d7..92ba45b283f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094645.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094645.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1N(C(=O)C(=C1C)NC(C)=O)c2ccccc2 CH$IUPAC: InChI=1S/C13H15N3O2/c1-9-12(14-10(2)17)13(18)16(15(9)3)11-7-5-4-6-8-11/h4-8H,1-3H3,(H,14,17) CH$LINK: CAS 83-15-8 CH$LINK: INCHIKEY OIAGWXKSCXPNNZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000087; Organic compounds; Organoheterocyclic compounds; Azoles; Pyrazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094646.txt b/BAFG/MSBNK-BAFG-CSL2311094646.txt index 97ebcbd42b7..2073dfb6b66 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094646.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094646.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1N(C(=O)C(=C1C)NC(C)=O)c2ccccc2 CH$IUPAC: InChI=1S/C13H15N3O2/c1-9-12(14-10(2)17)13(18)16(15(9)3)11-7-5-4-6-8-11/h4-8H,1-3H3,(H,14,17) CH$LINK: CAS 83-15-8 CH$LINK: INCHIKEY OIAGWXKSCXPNNZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000087; Organic compounds; Organoheterocyclic compounds; Azoles; Pyrazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094647.txt b/BAFG/MSBNK-BAFG-CSL2311094647.txt index 55473b1b8b8..29d27e8ffc9 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094647.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094647.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1N(C(=O)C(=C1C)NC(C)=O)c2ccccc2 CH$IUPAC: InChI=1S/C13H15N3O2/c1-9-12(14-10(2)17)13(18)16(15(9)3)11-7-5-4-6-8-11/h4-8H,1-3H3,(H,14,17) CH$LINK: CAS 83-15-8 CH$LINK: INCHIKEY OIAGWXKSCXPNNZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000087; Organic compounds; Organoheterocyclic compounds; Azoles; Pyrazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094648.txt b/BAFG/MSBNK-BAFG-CSL2311094648.txt index e27489f127e..d9146944527 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094648.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094648.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1N(C(=O)C(=C1C)NC(C)=O)c2ccccc2 CH$IUPAC: InChI=1S/C13H15N3O2/c1-9-12(14-10(2)17)13(18)16(15(9)3)11-7-5-4-6-8-11/h4-8H,1-3H3,(H,14,17) CH$LINK: CAS 83-15-8 CH$LINK: INCHIKEY OIAGWXKSCXPNNZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000087; Organic compounds; Organoheterocyclic compounds; Azoles; Pyrazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094649.txt b/BAFG/MSBNK-BAFG-CSL2311094649.txt index c5f39dfc56a..9e0f7d7f1ed 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094649.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094649.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1N(C(=O)C(=C1C)NC(C)=O)c2ccccc2 CH$IUPAC: InChI=1S/C13H15N3O2/c1-9-12(14-10(2)17)13(18)16(15(9)3)11-7-5-4-6-8-11/h4-8H,1-3H3,(H,14,17) CH$LINK: CAS 83-15-8 CH$LINK: INCHIKEY OIAGWXKSCXPNNZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000087; Organic compounds; Organoheterocyclic compounds; Azoles; Pyrazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109465.txt b/BAFG/MSBNK-BAFG-CSL231109465.txt index b2fa9fc7bf4..e297c90f02a 100644 --- a/BAFG/MSBNK-BAFG-CSL231109465.txt +++ b/BAFG/MSBNK-BAFG-CSL231109465.txt @@ -14,6 +14,7 @@ CH$SMILES: c1ccc(cc1)[P+](Cc2ccccn2)(c3ccccc3)c4ccccc4 CH$IUPAC: InChI=1S/C24H21NP/c1-4-13-22(14-5-1)26(23-15-6-2-7-16-23,24-17-8-3-9-18-24)20-21-12-10-11-19-25-21/h1-19H,20H2/q+1 CH$LINK: CAS 99662-46-1 CH$LINK: INCHIKEY KAYCSCULGYYNFT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094650.txt b/BAFG/MSBNK-BAFG-CSL2311094650.txt index af6483f3fe7..0d4dafca104 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094650.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094650.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1N(C(=O)C(=C1C)NC(C)=O)c2ccccc2 CH$IUPAC: InChI=1S/C13H15N3O2/c1-9-12(14-10(2)17)13(18)16(15(9)3)11-7-5-4-6-8-11/h4-8H,1-3H3,(H,14,17) CH$LINK: CAS 83-15-8 CH$LINK: INCHIKEY OIAGWXKSCXPNNZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000087; Organic compounds; Organoheterocyclic compounds; Azoles; Pyrazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094651.txt b/BAFG/MSBNK-BAFG-CSL2311094651.txt index 1c851cd5ee2..8bf9739e89b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094651.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094651.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1N(C(=O)C(=C1C)NC(C)=O)c2ccccc2 CH$IUPAC: InChI=1S/C13H15N3O2/c1-9-12(14-10(2)17)13(18)16(15(9)3)11-7-5-4-6-8-11/h4-8H,1-3H3,(H,14,17) CH$LINK: CAS 83-15-8 CH$LINK: INCHIKEY OIAGWXKSCXPNNZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000087; Organic compounds; Organoheterocyclic compounds; Azoles; Pyrazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094652.txt b/BAFG/MSBNK-BAFG-CSL2311094652.txt index f36ce9ead6d..10638967949 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094652.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094652.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1N(C(=O)C(=C1C)NC(C)=O)c2ccccc2 CH$IUPAC: InChI=1S/C13H15N3O2/c1-9-12(14-10(2)17)13(18)16(15(9)3)11-7-5-4-6-8-11/h4-8H,1-3H3,(H,14,17) CH$LINK: CAS 83-15-8 CH$LINK: INCHIKEY OIAGWXKSCXPNNZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000087; Organic compounds; Organoheterocyclic compounds; Azoles; Pyrazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094653.txt b/BAFG/MSBNK-BAFG-CSL2311094653.txt index 6cdb1166bde..a5233123b19 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094653.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094653.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1N(C(=O)C(=C1C)NC(C)=O)c2ccccc2 CH$IUPAC: InChI=1S/C13H15N3O2/c1-9-12(14-10(2)17)13(18)16(15(9)3)11-7-5-4-6-8-11/h4-8H,1-3H3,(H,14,17) CH$LINK: CAS 83-15-8 CH$LINK: INCHIKEY OIAGWXKSCXPNNZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000087; Organic compounds; Organoheterocyclic compounds; Azoles; Pyrazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094654.txt b/BAFG/MSBNK-BAFG-CSL2311094654.txt index dd32e2ff5d7..7e8c7f6255e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094654.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094654.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1N(C(=O)C(=C1C)NC(C)=O)c2ccccc2 CH$IUPAC: InChI=1S/C13H15N3O2/c1-9-12(14-10(2)17)13(18)16(15(9)3)11-7-5-4-6-8-11/h4-8H,1-3H3,(H,14,17) CH$LINK: CAS 83-15-8 CH$LINK: INCHIKEY OIAGWXKSCXPNNZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000087; Organic compounds; Organoheterocyclic compounds; Azoles; Pyrazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094655.txt b/BAFG/MSBNK-BAFG-CSL2311094655.txt index 71bc9d05228..532cd4dee99 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094655.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094655.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1N(C(=O)C(=C1C)NC(C)=O)c2ccccc2 CH$IUPAC: InChI=1S/C13H15N3O2/c1-9-12(14-10(2)17)13(18)16(15(9)3)11-7-5-4-6-8-11/h4-8H,1-3H3,(H,14,17) CH$LINK: CAS 83-15-8 CH$LINK: INCHIKEY OIAGWXKSCXPNNZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000087; Organic compounds; Organoheterocyclic compounds; Azoles; Pyrazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094656.txt b/BAFG/MSBNK-BAFG-CSL2311094656.txt index 3ba29e03ec8..b33dc8a2579 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094656.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094656.txt @@ -15,6 +15,7 @@ CH$SMILES: Cn1cnc2N(C)C(=O)N(C)C(=O)c12 CH$IUPAC: InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3 CH$LINK: CAS 58-08-2 CH$LINK: INCHIKEY RYYVLZVUVIJVGH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094657.txt b/BAFG/MSBNK-BAFG-CSL2311094657.txt index a75dded6582..de7d7d81a99 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094657.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094657.txt @@ -15,6 +15,7 @@ CH$SMILES: Cn1cnc2N(C)C(=O)N(C)C(=O)c12 CH$IUPAC: InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3 CH$LINK: CAS 58-08-2 CH$LINK: INCHIKEY RYYVLZVUVIJVGH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094658.txt b/BAFG/MSBNK-BAFG-CSL2311094658.txt index 535bfeecd62..10049f54492 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094658.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094658.txt @@ -15,6 +15,7 @@ CH$SMILES: Cn1cnc2N(C)C(=O)N(C)C(=O)c12 CH$IUPAC: InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3 CH$LINK: CAS 58-08-2 CH$LINK: INCHIKEY RYYVLZVUVIJVGH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094659.txt b/BAFG/MSBNK-BAFG-CSL2311094659.txt index 0edfdb92baa..ae8b5fddb7d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094659.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094659.txt @@ -15,6 +15,7 @@ CH$SMILES: Cn1cnc2N(C)C(=O)N(C)C(=O)c12 CH$IUPAC: InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3 CH$LINK: CAS 58-08-2 CH$LINK: INCHIKEY RYYVLZVUVIJVGH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109466.txt b/BAFG/MSBNK-BAFG-CSL231109466.txt index 5f622cf3379..7e182108ab2 100644 --- a/BAFG/MSBNK-BAFG-CSL231109466.txt +++ b/BAFG/MSBNK-BAFG-CSL231109466.txt @@ -14,6 +14,7 @@ CH$SMILES: c1ccc(cc1)[P+](Cc2ccccn2)(c3ccccc3)c4ccccc4 CH$IUPAC: InChI=1S/C24H21NP/c1-4-13-22(14-5-1)26(23-15-6-2-7-16-23,24-17-8-3-9-18-24)20-21-12-10-11-19-25-21/h1-19H,20H2/q+1 CH$LINK: CAS 99662-46-1 CH$LINK: INCHIKEY KAYCSCULGYYNFT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094660.txt b/BAFG/MSBNK-BAFG-CSL2311094660.txt index 585e4473102..1a2995faf98 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094660.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094660.txt @@ -15,6 +15,7 @@ CH$SMILES: Cn1cnc2N(C)C(=O)N(C)C(=O)c12 CH$IUPAC: InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3 CH$LINK: CAS 58-08-2 CH$LINK: INCHIKEY RYYVLZVUVIJVGH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094661.txt b/BAFG/MSBNK-BAFG-CSL2311094661.txt index 3579807e1f7..3c2c2d8f286 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094661.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094661.txt @@ -15,6 +15,7 @@ CH$SMILES: Cn1cnc2N(C)C(=O)N(C)C(=O)c12 CH$IUPAC: InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3 CH$LINK: CAS 58-08-2 CH$LINK: INCHIKEY RYYVLZVUVIJVGH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094662.txt b/BAFG/MSBNK-BAFG-CSL2311094662.txt index fda32759604..65d46fe5599 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094662.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094662.txt @@ -15,6 +15,7 @@ CH$SMILES: Cn1cnc2N(C)C(=O)N(C)C(=O)c12 CH$IUPAC: InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3 CH$LINK: CAS 58-08-2 CH$LINK: INCHIKEY RYYVLZVUVIJVGH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094663.txt b/BAFG/MSBNK-BAFG-CSL2311094663.txt index e8df9f89425..a6714c186b5 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094663.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094663.txt @@ -15,6 +15,7 @@ CH$SMILES: Cn1cnc2N(C)C(=O)N(C)C(=O)c12 CH$IUPAC: InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3 CH$LINK: CAS 58-08-2 CH$LINK: INCHIKEY RYYVLZVUVIJVGH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094664.txt b/BAFG/MSBNK-BAFG-CSL2311094664.txt index 875baf22107..d95ec4938a1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094664.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094664.txt @@ -15,6 +15,7 @@ CH$SMILES: Cn1cnc2N(C)C(=O)N(C)C(=O)c12 CH$IUPAC: InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3 CH$LINK: CAS 58-08-2 CH$LINK: INCHIKEY RYYVLZVUVIJVGH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094665.txt b/BAFG/MSBNK-BAFG-CSL2311094665.txt index be3d1b938ca..170886fa194 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094665.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094665.txt @@ -15,6 +15,7 @@ CH$SMILES: Cn1cnc2N(C)C(=O)N(C)C(=O)c12 CH$IUPAC: InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3 CH$LINK: CAS 58-08-2 CH$LINK: INCHIKEY RYYVLZVUVIJVGH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094666.txt b/BAFG/MSBNK-BAFG-CSL2311094666.txt index 1ec97ed2017..f7b605ac5e9 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094666.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094666.txt @@ -15,6 +15,7 @@ CH$SMILES: Cn1cnc2N(C)C(=O)N(C)C(=O)c12 CH$IUPAC: InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3 CH$LINK: CAS 58-08-2 CH$LINK: INCHIKEY RYYVLZVUVIJVGH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094667.txt b/BAFG/MSBNK-BAFG-CSL2311094667.txt index ea61fee7085..6c804223ad7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094667.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094667.txt @@ -15,6 +15,7 @@ CH$SMILES: Cn1cnc2N(C)C(=O)N(C)C(=O)c12 CH$IUPAC: InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3 CH$LINK: CAS 58-08-2 CH$LINK: INCHIKEY RYYVLZVUVIJVGH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094668.txt b/BAFG/MSBNK-BAFG-CSL2311094668.txt index 28255a319b2..3f281d05540 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094668.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094668.txt @@ -15,6 +15,7 @@ CH$SMILES: Cn1cnc2N(C)C(=O)N(C)C(=O)c12 CH$IUPAC: InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3 CH$LINK: CAS 58-08-2 CH$LINK: INCHIKEY RYYVLZVUVIJVGH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094669.txt b/BAFG/MSBNK-BAFG-CSL2311094669.txt index 2fbb1607289..82caa0a8571 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094669.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094669.txt @@ -15,6 +15,7 @@ CH$SMILES: Cn1cnc2N(C)C(=O)N(C)C(=O)c12 CH$IUPAC: InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3 CH$LINK: CAS 58-08-2 CH$LINK: INCHIKEY RYYVLZVUVIJVGH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109467.txt b/BAFG/MSBNK-BAFG-CSL231109467.txt index 77c997bd13c..4a1fd059277 100644 --- a/BAFG/MSBNK-BAFG-CSL231109467.txt +++ b/BAFG/MSBNK-BAFG-CSL231109467.txt @@ -14,6 +14,7 @@ CH$SMILES: c1ccc(cc1)[P+](Cc2ccccn2)(c3ccccc3)c4ccccc4 CH$IUPAC: InChI=1S/C24H21NP/c1-4-13-22(14-5-1)26(23-15-6-2-7-16-23,24-17-8-3-9-18-24)20-21-12-10-11-19-25-21/h1-19H,20H2/q+1 CH$LINK: CAS 99662-46-1 CH$LINK: INCHIKEY KAYCSCULGYYNFT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094670.txt b/BAFG/MSBNK-BAFG-CSL2311094670.txt index 626d489d62a..457bd35803d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094670.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094670.txt @@ -15,6 +15,7 @@ CH$SMILES: Cn1cnc2N(C)C(=O)N(C)C(=O)c12 CH$IUPAC: InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3 CH$LINK: CAS 58-08-2 CH$LINK: INCHIKEY RYYVLZVUVIJVGH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094671.txt b/BAFG/MSBNK-BAFG-CSL2311094671.txt index 22ffa9540b9..efa58f66db9 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094671.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094671.txt @@ -15,6 +15,7 @@ CH$SMILES: Cn1cnc2N(C)C(=O)N(C)C(=O)c12 CH$IUPAC: InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3 CH$LINK: CAS 58-08-2 CH$LINK: INCHIKEY RYYVLZVUVIJVGH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094672.txt b/BAFG/MSBNK-BAFG-CSL2311094672.txt index 34f739750cd..93c83c6d042 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094672.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094672.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNC1=NC(=O)N=C(N1)NC(C)(C)C CH$IUPAC: InChI=1S/C9H17N5O/c1-5-10-6-11-7(13-8(15)12-6)14-9(2,3)4/h5H2,1-4H3,(H3,10,11,12,13,14,15) CH$LINK: CAS 66753-07-9 CH$LINK: INCHIKEY OYTCZOJKXCTBHG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001693; Organic compounds; Organoheterocyclic compounds; Triazines; Aminotriazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094673.txt b/BAFG/MSBNK-BAFG-CSL2311094673.txt index 979e9c0a9f6..8510109c4a6 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094673.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094673.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNC1=NC(=O)N=C(N1)NC(C)(C)C CH$IUPAC: InChI=1S/C9H17N5O/c1-5-10-6-11-7(13-8(15)12-6)14-9(2,3)4/h5H2,1-4H3,(H3,10,11,12,13,14,15) CH$LINK: CAS 66753-07-9 CH$LINK: INCHIKEY OYTCZOJKXCTBHG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001693; Organic compounds; Organoheterocyclic compounds; Triazines; Aminotriazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094674.txt b/BAFG/MSBNK-BAFG-CSL2311094674.txt index 1e9346fe5cd..6a63be44075 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094674.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094674.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNC1=NC(=O)N=C(N1)NC(C)(C)C CH$IUPAC: InChI=1S/C9H17N5O/c1-5-10-6-11-7(13-8(15)12-6)14-9(2,3)4/h5H2,1-4H3,(H3,10,11,12,13,14,15) CH$LINK: CAS 66753-07-9 CH$LINK: INCHIKEY OYTCZOJKXCTBHG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001693; Organic compounds; Organoheterocyclic compounds; Triazines; Aminotriazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094675.txt b/BAFG/MSBNK-BAFG-CSL2311094675.txt index 3cdb1efe72f..fdf63f53aba 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094675.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094675.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNC1=NC(=O)N=C(N1)NC(C)(C)C CH$IUPAC: InChI=1S/C9H17N5O/c1-5-10-6-11-7(13-8(15)12-6)14-9(2,3)4/h5H2,1-4H3,(H3,10,11,12,13,14,15) CH$LINK: CAS 66753-07-9 CH$LINK: INCHIKEY OYTCZOJKXCTBHG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001693; Organic compounds; Organoheterocyclic compounds; Triazines; Aminotriazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094676.txt b/BAFG/MSBNK-BAFG-CSL2311094676.txt index 4e5b1a02602..debd9262e63 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094676.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094676.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNC1=NC(=O)N=C(N1)NC(C)(C)C CH$IUPAC: InChI=1S/C9H17N5O/c1-5-10-6-11-7(13-8(15)12-6)14-9(2,3)4/h5H2,1-4H3,(H3,10,11,12,13,14,15) CH$LINK: CAS 66753-07-9 CH$LINK: INCHIKEY OYTCZOJKXCTBHG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001693; Organic compounds; Organoheterocyclic compounds; Triazines; Aminotriazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094677.txt b/BAFG/MSBNK-BAFG-CSL2311094677.txt index 97167524e5f..50ccb5d7c89 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094677.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094677.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNC1=NC(=O)N=C(N1)NC(C)(C)C CH$IUPAC: InChI=1S/C9H17N5O/c1-5-10-6-11-7(13-8(15)12-6)14-9(2,3)4/h5H2,1-4H3,(H3,10,11,12,13,14,15) CH$LINK: CAS 66753-07-9 CH$LINK: INCHIKEY OYTCZOJKXCTBHG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001693; Organic compounds; Organoheterocyclic compounds; Triazines; Aminotriazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094678.txt b/BAFG/MSBNK-BAFG-CSL2311094678.txt index d728ebf8bde..49e5cc8e661 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094678.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094678.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNC1=NC(=O)N=C(N1)NC(C)(C)C CH$IUPAC: InChI=1S/C9H17N5O/c1-5-10-6-11-7(13-8(15)12-6)14-9(2,3)4/h5H2,1-4H3,(H3,10,11,12,13,14,15) CH$LINK: CAS 66753-07-9 CH$LINK: INCHIKEY OYTCZOJKXCTBHG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001693; Organic compounds; Organoheterocyclic compounds; Triazines; Aminotriazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094679.txt b/BAFG/MSBNK-BAFG-CSL2311094679.txt index 1fbe0bcab9f..223a833a72f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094679.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094679.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNC1=NC(=O)N=C(N1)NC(C)(C)C CH$IUPAC: InChI=1S/C9H17N5O/c1-5-10-6-11-7(13-8(15)12-6)14-9(2,3)4/h5H2,1-4H3,(H3,10,11,12,13,14,15) CH$LINK: CAS 66753-07-9 CH$LINK: INCHIKEY OYTCZOJKXCTBHG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001693; Organic compounds; Organoheterocyclic compounds; Triazines; Aminotriazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109468.txt b/BAFG/MSBNK-BAFG-CSL231109468.txt index 17015f5ec1a..ebbc5879f50 100644 --- a/BAFG/MSBNK-BAFG-CSL231109468.txt +++ b/BAFG/MSBNK-BAFG-CSL231109468.txt @@ -14,6 +14,7 @@ CH$SMILES: c1ccc(cc1)[P+](Cc2ccccn2)(c3ccccc3)c4ccccc4 CH$IUPAC: InChI=1S/C24H21NP/c1-4-13-22(14-5-1)26(23-15-6-2-7-16-23,24-17-8-3-9-18-24)20-21-12-10-11-19-25-21/h1-19H,20H2/q+1 CH$LINK: CAS 99662-46-1 CH$LINK: INCHIKEY KAYCSCULGYYNFT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094680.txt b/BAFG/MSBNK-BAFG-CSL2311094680.txt index 9d50d0386b8..21bc480f34f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094680.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094680.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNC1=NC(=O)N=C(N1)NC(C)(C)C CH$IUPAC: InChI=1S/C9H17N5O/c1-5-10-6-11-7(13-8(15)12-6)14-9(2,3)4/h5H2,1-4H3,(H3,10,11,12,13,14,15) CH$LINK: CAS 66753-07-9 CH$LINK: INCHIKEY OYTCZOJKXCTBHG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001693; Organic compounds; Organoheterocyclic compounds; Triazines; Aminotriazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094681.txt b/BAFG/MSBNK-BAFG-CSL2311094681.txt index c202f1dcb67..4d7ee1938a0 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094681.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094681.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNC1=NC(=O)N=C(N1)NC(C)(C)C CH$IUPAC: InChI=1S/C9H17N5O/c1-5-10-6-11-7(13-8(15)12-6)14-9(2,3)4/h5H2,1-4H3,(H3,10,11,12,13,14,15) CH$LINK: CAS 66753-07-9 CH$LINK: INCHIKEY OYTCZOJKXCTBHG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001693; Organic compounds; Organoheterocyclic compounds; Triazines; Aminotriazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094682.txt b/BAFG/MSBNK-BAFG-CSL2311094682.txt index 961c6bf0edc..592e59b7a30 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094682.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094682.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNC1=NC(=O)N=C(N1)NC(C)(C)C CH$IUPAC: InChI=1S/C9H17N5O/c1-5-10-6-11-7(13-8(15)12-6)14-9(2,3)4/h5H2,1-4H3,(H3,10,11,12,13,14,15) CH$LINK: CAS 66753-07-9 CH$LINK: INCHIKEY OYTCZOJKXCTBHG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001693; Organic compounds; Organoheterocyclic compounds; Triazines; Aminotriazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094683.txt b/BAFG/MSBNK-BAFG-CSL2311094683.txt index b829e42bbfb..11bd1a5123f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094683.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094683.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNC1=NC(=O)N=C(N1)NC(C)(C)C CH$IUPAC: InChI=1S/C9H17N5O/c1-5-10-6-11-7(13-8(15)12-6)14-9(2,3)4/h5H2,1-4H3,(H3,10,11,12,13,14,15) CH$LINK: CAS 66753-07-9 CH$LINK: INCHIKEY OYTCZOJKXCTBHG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001693; Organic compounds; Organoheterocyclic compounds; Triazines; Aminotriazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094684.txt b/BAFG/MSBNK-BAFG-CSL2311094684.txt index 27cb8996c54..beb37a2bc01 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094684.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094684.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNC1=NC(=O)N=C(N1)NC(C)(C)C CH$IUPAC: InChI=1S/C9H17N5O/c1-5-10-6-11-7(13-8(15)12-6)14-9(2,3)4/h5H2,1-4H3,(H3,10,11,12,13,14,15) CH$LINK: CAS 66753-07-9 CH$LINK: INCHIKEY OYTCZOJKXCTBHG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001693; Organic compounds; Organoheterocyclic compounds; Triazines; Aminotriazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094685.txt b/BAFG/MSBNK-BAFG-CSL2311094685.txt index 30c91b0c43d..e5212006c0d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094685.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094685.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNC1=NC(=O)N=C(N1)NC(C)(C)C CH$IUPAC: InChI=1S/C9H17N5O/c1-5-10-6-11-7(13-8(15)12-6)14-9(2,3)4/h5H2,1-4H3,(H3,10,11,12,13,14,15) CH$LINK: CAS 66753-07-9 CH$LINK: INCHIKEY OYTCZOJKXCTBHG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001693; Organic compounds; Organoheterocyclic compounds; Triazines; Aminotriazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094686.txt b/BAFG/MSBNK-BAFG-CSL2311094686.txt index 100f861c8fc..6525423984e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094686.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094686.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNC1=NC(=O)N=C(N1)NC(C)(C)C CH$IUPAC: InChI=1S/C9H17N5O/c1-5-10-6-11-7(13-8(15)12-6)14-9(2,3)4/h5H2,1-4H3,(H3,10,11,12,13,14,15) CH$LINK: CAS 66753-07-9 CH$LINK: INCHIKEY OYTCZOJKXCTBHG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001693; Organic compounds; Organoheterocyclic compounds; Triazines; Aminotriazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094687.txt b/BAFG/MSBNK-BAFG-CSL2311094687.txt index 3ee86563f8e..7a6381b1bd8 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094687.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094687.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNC1=NC(=O)N=C(N1)NC(C)(C)C CH$IUPAC: InChI=1S/C9H17N5O/c1-5-10-6-11-7(13-8(15)12-6)14-9(2,3)4/h5H2,1-4H3,(H3,10,11,12,13,14,15) CH$LINK: CAS 66753-07-9 CH$LINK: INCHIKEY OYTCZOJKXCTBHG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001693; Organic compounds; Organoheterocyclic compounds; Triazines; Aminotriazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094688.txt b/BAFG/MSBNK-BAFG-CSL2311094688.txt index db7cfec4427..9ff1b6b5ab8 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094688.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094688.txt @@ -15,6 +15,7 @@ CH$SMILES: NC1=NC(=O)c2ncn(C3OC(CO)C(O)C3O)c2N1 CH$IUPAC: InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19) CH$LINK: CAS 118-00-3 CH$LINK: INCHIKEY NYHBQMYGNKIUIF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000479; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094689.txt b/BAFG/MSBNK-BAFG-CSL2311094689.txt index d23ffaf4ccd..ee703afdb9b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094689.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094689.txt @@ -15,6 +15,7 @@ CH$SMILES: NC1=NC(=O)c2ncn(C3OC(CO)C(O)C3O)c2N1 CH$IUPAC: InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19) CH$LINK: CAS 118-00-3 CH$LINK: INCHIKEY NYHBQMYGNKIUIF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000479; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109469.txt b/BAFG/MSBNK-BAFG-CSL231109469.txt index 970996bf386..132c757c9c2 100644 --- a/BAFG/MSBNK-BAFG-CSL231109469.txt +++ b/BAFG/MSBNK-BAFG-CSL231109469.txt @@ -14,6 +14,7 @@ CH$SMILES: c1ccc(cc1)[P+](Cc2ccccn2)(c3ccccc3)c4ccccc4 CH$IUPAC: InChI=1S/C24H21NP/c1-4-13-22(14-5-1)26(23-15-6-2-7-16-23,24-17-8-3-9-18-24)20-21-12-10-11-19-25-21/h1-19H,20H2/q+1 CH$LINK: CAS 99662-46-1 CH$LINK: INCHIKEY KAYCSCULGYYNFT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094690.txt b/BAFG/MSBNK-BAFG-CSL2311094690.txt index c14bc2d60b1..3888fa65f52 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094690.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094690.txt @@ -15,6 +15,7 @@ CH$SMILES: NC1=NC(=O)c2ncn(C3OC(CO)C(O)C3O)c2N1 CH$IUPAC: InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19) CH$LINK: CAS 118-00-3 CH$LINK: INCHIKEY NYHBQMYGNKIUIF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000479; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094691.txt b/BAFG/MSBNK-BAFG-CSL2311094691.txt index 521c842cb0c..7b12fb2a76b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094691.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094691.txt @@ -15,6 +15,7 @@ CH$SMILES: NC1=NC(=O)c2ncn(C3OC(CO)C(O)C3O)c2N1 CH$IUPAC: InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19) CH$LINK: CAS 118-00-3 CH$LINK: INCHIKEY NYHBQMYGNKIUIF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000479; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094692.txt b/BAFG/MSBNK-BAFG-CSL2311094692.txt index 88978266dd4..e15c4011166 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094692.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094692.txt @@ -15,6 +15,7 @@ CH$SMILES: NC1=NC(=O)c2ncn(C3OC(CO)C(O)C3O)c2N1 CH$IUPAC: InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19) CH$LINK: CAS 118-00-3 CH$LINK: INCHIKEY NYHBQMYGNKIUIF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000479; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094693.txt b/BAFG/MSBNK-BAFG-CSL2311094693.txt index 1619408feb7..430516b3334 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094693.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094693.txt @@ -15,6 +15,7 @@ CH$SMILES: NC1=NC(=O)c2ncn(C3OC(CO)C(O)C3O)c2N1 CH$IUPAC: InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19) CH$LINK: CAS 118-00-3 CH$LINK: INCHIKEY NYHBQMYGNKIUIF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000479; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094694.txt b/BAFG/MSBNK-BAFG-CSL2311094694.txt index c48b6a8eae4..90fce62b1c8 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094694.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094694.txt @@ -15,6 +15,7 @@ CH$SMILES: NC1=NC(=O)c2ncn(C3OC(CO)C(O)C3O)c2N1 CH$IUPAC: InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19) CH$LINK: CAS 118-00-3 CH$LINK: INCHIKEY NYHBQMYGNKIUIF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000479; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094695.txt b/BAFG/MSBNK-BAFG-CSL2311094695.txt index 2cd275d9951..93d1e5b0614 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094695.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094695.txt @@ -15,6 +15,7 @@ CH$SMILES: NC1=NC(=O)c2ncn(C3OC(CO)C(O)C3O)c2N1 CH$IUPAC: InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19) CH$LINK: CAS 118-00-3 CH$LINK: INCHIKEY NYHBQMYGNKIUIF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000479; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094696.txt b/BAFG/MSBNK-BAFG-CSL2311094696.txt index 42640d3ea0d..665354b277d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094696.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094696.txt @@ -15,6 +15,7 @@ CH$SMILES: NC1=NC(=O)c2ncn(C3OC(CO)C(O)C3O)c2N1 CH$IUPAC: InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19) CH$LINK: CAS 118-00-3 CH$LINK: INCHIKEY NYHBQMYGNKIUIF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000479; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094697.txt b/BAFG/MSBNK-BAFG-CSL2311094697.txt index f7357540550..bd124a04dc5 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094697.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094697.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)C(=O)c1cccc(C)c1 CH$IUPAC: InChI=1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3 CH$LINK: CAS 134-62-3 CH$LINK: INCHIKEY MMOXZBCLCQITDF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001091; Organic compounds; Benzenoids; Benzene and substituted derivatives; Toluenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094698.txt b/BAFG/MSBNK-BAFG-CSL2311094698.txt index 8174808817c..73296116bb8 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094698.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094698.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)C(=O)c1cccc(C)c1 CH$IUPAC: InChI=1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3 CH$LINK: CAS 134-62-3 CH$LINK: INCHIKEY MMOXZBCLCQITDF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001091; Organic compounds; Benzenoids; Benzene and substituted derivatives; Toluenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094699.txt b/BAFG/MSBNK-BAFG-CSL2311094699.txt index df3ee9118a5..d211f9585fa 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094699.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094699.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)C(=O)c1cccc(C)c1 CH$IUPAC: InChI=1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3 CH$LINK: CAS 134-62-3 CH$LINK: INCHIKEY MMOXZBCLCQITDF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001091; Organic compounds; Benzenoids; Benzene and substituted derivatives; Toluenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23110947.txt b/BAFG/MSBNK-BAFG-CSL23110947.txt index f73f3bd7587..ce9a195a515 100644 --- a/BAFG/MSBNK-BAFG-CSL23110947.txt +++ b/BAFG/MSBNK-BAFG-CSL23110947.txt @@ -15,6 +15,7 @@ CH$SMILES: C[N+](C)(C)Cc1ccc(cc1)C=C CH$IUPAC: InChI=1S/C12H18N/c1-5-11-6-8-12(9-7-11)10-13(2,3)4/h5-9H,1,10H2,2-4H3/q+1 CH$LINK: CAS 46231-82-7 CH$LINK: INCHIKEY WIKAJTNLVCYEQJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109470.txt b/BAFG/MSBNK-BAFG-CSL231109470.txt index 933cb6b4a6f..44504ee41ec 100644 --- a/BAFG/MSBNK-BAFG-CSL231109470.txt +++ b/BAFG/MSBNK-BAFG-CSL231109470.txt @@ -14,6 +14,7 @@ CH$SMILES: c1ccc(cc1)[P+](Cc2ccccn2)(c3ccccc3)c4ccccc4 CH$IUPAC: InChI=1S/C24H21NP/c1-4-13-22(14-5-1)26(23-15-6-2-7-16-23,24-17-8-3-9-18-24)20-21-12-10-11-19-25-21/h1-19H,20H2/q+1 CH$LINK: CAS 99662-46-1 CH$LINK: INCHIKEY KAYCSCULGYYNFT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094700.txt b/BAFG/MSBNK-BAFG-CSL2311094700.txt index 5057a12df9e..9dd44c40b47 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094700.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094700.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)C(=O)c1cccc(C)c1 CH$IUPAC: InChI=1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3 CH$LINK: CAS 134-62-3 CH$LINK: INCHIKEY MMOXZBCLCQITDF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001091; Organic compounds; Benzenoids; Benzene and substituted derivatives; Toluenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094701.txt b/BAFG/MSBNK-BAFG-CSL2311094701.txt index 278150b2d29..c96702923e3 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094701.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094701.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)C(=O)c1cccc(C)c1 CH$IUPAC: InChI=1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3 CH$LINK: CAS 134-62-3 CH$LINK: INCHIKEY MMOXZBCLCQITDF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001091; Organic compounds; Benzenoids; Benzene and substituted derivatives; Toluenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094702.txt b/BAFG/MSBNK-BAFG-CSL2311094702.txt index ef45cccc774..22760e2064b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094702.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094702.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)C(=O)c1cccc(C)c1 CH$IUPAC: InChI=1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3 CH$LINK: CAS 134-62-3 CH$LINK: INCHIKEY MMOXZBCLCQITDF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001091; Organic compounds; Benzenoids; Benzene and substituted derivatives; Toluenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094703.txt b/BAFG/MSBNK-BAFG-CSL2311094703.txt index 92f7e2091fa..8ee0d502105 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094703.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094703.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)C(=O)c1cccc(C)c1 CH$IUPAC: InChI=1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3 CH$LINK: CAS 134-62-3 CH$LINK: INCHIKEY MMOXZBCLCQITDF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001091; Organic compounds; Benzenoids; Benzene and substituted derivatives; Toluenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094704.txt b/BAFG/MSBNK-BAFG-CSL2311094704.txt index e5ce86b375f..cada6e22980 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094704.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094704.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)C(=O)c1cccc(C)c1 CH$IUPAC: InChI=1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3 CH$LINK: CAS 134-62-3 CH$LINK: INCHIKEY MMOXZBCLCQITDF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001091; Organic compounds; Benzenoids; Benzene and substituted derivatives; Toluenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094705.txt b/BAFG/MSBNK-BAFG-CSL2311094705.txt index 8e9cf131405..52e317e9380 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094705.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094705.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)C(=O)c1cccc(C)c1 CH$IUPAC: InChI=1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3 CH$LINK: CAS 134-62-3 CH$LINK: INCHIKEY MMOXZBCLCQITDF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001091; Organic compounds; Benzenoids; Benzene and substituted derivatives; Toluenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094706.txt b/BAFG/MSBNK-BAFG-CSL2311094706.txt index 251817285c3..63b60302495 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094706.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094706.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)C(=O)c1cccc(C)c1 CH$IUPAC: InChI=1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3 CH$LINK: CAS 134-62-3 CH$LINK: INCHIKEY MMOXZBCLCQITDF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001091; Organic compounds; Benzenoids; Benzene and substituted derivatives; Toluenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094707.txt b/BAFG/MSBNK-BAFG-CSL2311094707.txt index 8550be8c3fd..068e8ee0d90 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094707.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094707.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)C(=O)c1cccc(C)c1 CH$IUPAC: InChI=1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3 CH$LINK: CAS 134-62-3 CH$LINK: INCHIKEY MMOXZBCLCQITDF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001091; Organic compounds; Benzenoids; Benzene and substituted derivatives; Toluenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094708.txt b/BAFG/MSBNK-BAFG-CSL2311094708.txt index 976c8ab01cc..80a4516ac1d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094708.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094708.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)C(=O)c1cccc(C)c1 CH$IUPAC: InChI=1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3 CH$LINK: CAS 134-62-3 CH$LINK: INCHIKEY MMOXZBCLCQITDF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001091; Organic compounds; Benzenoids; Benzene and substituted derivatives; Toluenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094709.txt b/BAFG/MSBNK-BAFG-CSL2311094709.txt index 9728d99174b..b961a24db65 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094709.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094709.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)C(=O)c1cccc(C)c1 CH$IUPAC: InChI=1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3 CH$LINK: CAS 134-62-3 CH$LINK: INCHIKEY MMOXZBCLCQITDF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001091; Organic compounds; Benzenoids; Benzene and substituted derivatives; Toluenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109471.txt b/BAFG/MSBNK-BAFG-CSL231109471.txt index b090a7e2fae..ae12a999c86 100644 --- a/BAFG/MSBNK-BAFG-CSL231109471.txt +++ b/BAFG/MSBNK-BAFG-CSL231109471.txt @@ -14,6 +14,7 @@ CH$SMILES: c1ccc(cc1)[P+](Cc2ccccn2)(c3ccccc3)c4ccccc4 CH$IUPAC: InChI=1S/C24H21NP/c1-4-13-22(14-5-1)26(23-15-6-2-7-16-23,24-17-8-3-9-18-24)20-21-12-10-11-19-25-21/h1-19H,20H2/q+1 CH$LINK: CAS 99662-46-1 CH$LINK: INCHIKEY KAYCSCULGYYNFT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094710.txt b/BAFG/MSBNK-BAFG-CSL2311094710.txt index 73c0f32d9cf..4a19c5d795b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094710.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094710.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)C(=O)c1cccc(C)c1 CH$IUPAC: InChI=1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3 CH$LINK: CAS 134-62-3 CH$LINK: INCHIKEY MMOXZBCLCQITDF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001091; Organic compounds; Benzenoids; Benzene and substituted derivatives; Toluenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094711.txt b/BAFG/MSBNK-BAFG-CSL2311094711.txt index b02c3fd9223..68095d2a56f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094711.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094711.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)C(=O)c1cccc(C)c1 CH$IUPAC: InChI=1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3 CH$LINK: CAS 134-62-3 CH$LINK: INCHIKEY MMOXZBCLCQITDF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001091; Organic compounds; Benzenoids; Benzene and substituted derivatives; Toluenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094712.txt b/BAFG/MSBNK-BAFG-CSL2311094712.txt index ac75d59a5eb..0fa7ea7749c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094712.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094712.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)C(=O)c1cccc(C)c1 CH$IUPAC: InChI=1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3 CH$LINK: CAS 134-62-3 CH$LINK: INCHIKEY MMOXZBCLCQITDF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001091; Organic compounds; Benzenoids; Benzene and substituted derivatives; Toluenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094713.txt b/BAFG/MSBNK-BAFG-CSL2311094713.txt index d566eb76831..70b6858226e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094713.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094713.txt @@ -15,6 +15,7 @@ CH$SMILES: NC(=O)N1c2ccccc2CCc3ccccc13 CH$IUPAC: InChI=1S/C15H14N2O/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-8H,9-10H2,(H2,16,18) CH$LINK: CAS 3564-73-6 CH$LINK: INCHIKEY PHNLCHMJDSSPDQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000320; Organic compounds; Organoheterocyclic compounds; Benzazepines; Dibenzazepines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094714.txt b/BAFG/MSBNK-BAFG-CSL2311094714.txt index 17ed15cbb44..13f762edd1f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094714.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094714.txt @@ -15,6 +15,7 @@ CH$SMILES: NC(=O)N1c2ccccc2CCc3ccccc13 CH$IUPAC: InChI=1S/C15H14N2O/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-8H,9-10H2,(H2,16,18) CH$LINK: CAS 3564-73-6 CH$LINK: INCHIKEY PHNLCHMJDSSPDQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000320; Organic compounds; Organoheterocyclic compounds; Benzazepines; Dibenzazepines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094715.txt b/BAFG/MSBNK-BAFG-CSL2311094715.txt index 879e5b8cca4..484163f5aa9 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094715.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094715.txt @@ -15,6 +15,7 @@ CH$SMILES: NC(=O)N1c2ccccc2CCc3ccccc13 CH$IUPAC: InChI=1S/C15H14N2O/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-8H,9-10H2,(H2,16,18) CH$LINK: CAS 3564-73-6 CH$LINK: INCHIKEY PHNLCHMJDSSPDQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000320; Organic compounds; Organoheterocyclic compounds; Benzazepines; Dibenzazepines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094716.txt b/BAFG/MSBNK-BAFG-CSL2311094716.txt index c56b4a0ef6e..8c1ff53e9de 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094716.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094716.txt @@ -15,6 +15,7 @@ CH$SMILES: NC(=O)N1c2ccccc2CCc3ccccc13 CH$IUPAC: InChI=1S/C15H14N2O/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-8H,9-10H2,(H2,16,18) CH$LINK: CAS 3564-73-6 CH$LINK: INCHIKEY PHNLCHMJDSSPDQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000320; Organic compounds; Organoheterocyclic compounds; Benzazepines; Dibenzazepines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094717.txt b/BAFG/MSBNK-BAFG-CSL2311094717.txt index 6919b2473ea..e281e07bcd1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094717.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094717.txt @@ -15,6 +15,7 @@ CH$SMILES: NC(=O)N1c2ccccc2CCc3ccccc13 CH$IUPAC: InChI=1S/C15H14N2O/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-8H,9-10H2,(H2,16,18) CH$LINK: CAS 3564-73-6 CH$LINK: INCHIKEY PHNLCHMJDSSPDQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000320; Organic compounds; Organoheterocyclic compounds; Benzazepines; Dibenzazepines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094718.txt b/BAFG/MSBNK-BAFG-CSL2311094718.txt index 0c65aa54781..1da07072250 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094718.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094718.txt @@ -15,6 +15,7 @@ CH$SMILES: NC(=O)N1c2ccccc2CCc3ccccc13 CH$IUPAC: InChI=1S/C15H14N2O/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-8H,9-10H2,(H2,16,18) CH$LINK: CAS 3564-73-6 CH$LINK: INCHIKEY PHNLCHMJDSSPDQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000320; Organic compounds; Organoheterocyclic compounds; Benzazepines; Dibenzazepines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094719.txt b/BAFG/MSBNK-BAFG-CSL2311094719.txt index db8cc74cb2a..ae0a984d70e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094719.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094719.txt @@ -15,6 +15,7 @@ CH$SMILES: NC(=O)N1c2ccccc2CCc3ccccc13 CH$IUPAC: InChI=1S/C15H14N2O/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-8H,9-10H2,(H2,16,18) CH$LINK: CAS 3564-73-6 CH$LINK: INCHIKEY PHNLCHMJDSSPDQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000320; Organic compounds; Organoheterocyclic compounds; Benzazepines; Dibenzazepines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109472.txt b/BAFG/MSBNK-BAFG-CSL231109472.txt index 63aa7ef3c1e..153edbc29aa 100644 --- a/BAFG/MSBNK-BAFG-CSL231109472.txt +++ b/BAFG/MSBNK-BAFG-CSL231109472.txt @@ -14,6 +14,7 @@ CH$SMILES: c1ccc(cc1)[P+](Cc2ccccn2)(c3ccccc3)c4ccccc4 CH$IUPAC: InChI=1S/C24H21NP/c1-4-13-22(14-5-1)26(23-15-6-2-7-16-23,24-17-8-3-9-18-24)20-21-12-10-11-19-25-21/h1-19H,20H2/q+1 CH$LINK: CAS 99662-46-1 CH$LINK: INCHIKEY KAYCSCULGYYNFT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094720.txt b/BAFG/MSBNK-BAFG-CSL2311094720.txt index 4ea65fe00b5..8e8c1327c4d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094720.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094720.txt @@ -15,6 +15,7 @@ CH$SMILES: NC(=O)N1c2ccccc2CCc3ccccc13 CH$IUPAC: InChI=1S/C15H14N2O/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-8H,9-10H2,(H2,16,18) CH$LINK: CAS 3564-73-6 CH$LINK: INCHIKEY PHNLCHMJDSSPDQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000320; Organic compounds; Organoheterocyclic compounds; Benzazepines; Dibenzazepines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094721.txt b/BAFG/MSBNK-BAFG-CSL2311094721.txt index d466ff1e480..9caa81c12ca 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094721.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094721.txt @@ -15,6 +15,7 @@ CH$SMILES: NC(=O)N1c2ccccc2CCc3ccccc13 CH$IUPAC: InChI=1S/C15H14N2O/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-8H,9-10H2,(H2,16,18) CH$LINK: CAS 3564-73-6 CH$LINK: INCHIKEY PHNLCHMJDSSPDQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000320; Organic compounds; Organoheterocyclic compounds; Benzazepines; Dibenzazepines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094722.txt b/BAFG/MSBNK-BAFG-CSL2311094722.txt index 1724f2b9d80..e59a53cbec7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094722.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094722.txt @@ -15,6 +15,7 @@ CH$SMILES: NC(=O)N1c2ccccc2CCc3ccccc13 CH$IUPAC: InChI=1S/C15H14N2O/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-8H,9-10H2,(H2,16,18) CH$LINK: CAS 3564-73-6 CH$LINK: INCHIKEY PHNLCHMJDSSPDQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000320; Organic compounds; Organoheterocyclic compounds; Benzazepines; Dibenzazepines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094723.txt b/BAFG/MSBNK-BAFG-CSL2311094723.txt index 76eb023ce45..15b0ea1b9f3 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094723.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094723.txt @@ -15,6 +15,7 @@ CH$SMILES: NC(=O)N1c2ccccc2CCc3ccccc13 CH$IUPAC: InChI=1S/C15H14N2O/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-8H,9-10H2,(H2,16,18) CH$LINK: CAS 3564-73-6 CH$LINK: INCHIKEY PHNLCHMJDSSPDQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000320; Organic compounds; Organoheterocyclic compounds; Benzazepines; Dibenzazepines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094724.txt b/BAFG/MSBNK-BAFG-CSL2311094724.txt index 0b5b8d9fc1c..1693ab6ae21 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094724.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094724.txt @@ -15,6 +15,7 @@ CH$SMILES: NC(=O)N1c2ccccc2CCc3ccccc13 CH$IUPAC: InChI=1S/C15H14N2O/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-8H,9-10H2,(H2,16,18) CH$LINK: CAS 3564-73-6 CH$LINK: INCHIKEY PHNLCHMJDSSPDQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000320; Organic compounds; Organoheterocyclic compounds; Benzazepines; Dibenzazepines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094725.txt b/BAFG/MSBNK-BAFG-CSL2311094725.txt index bf2ab9756a1..2deeba90a08 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094725.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094725.txt @@ -15,6 +15,7 @@ CH$SMILES: NC(=O)N1c2ccccc2CCc3ccccc13 CH$IUPAC: InChI=1S/C15H14N2O/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-8H,9-10H2,(H2,16,18) CH$LINK: CAS 3564-73-6 CH$LINK: INCHIKEY PHNLCHMJDSSPDQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000320; Organic compounds; Organoheterocyclic compounds; Benzazepines; Dibenzazepines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094726.txt b/BAFG/MSBNK-BAFG-CSL2311094726.txt index 693f80e44e9..e3eb4c0667b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094726.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094726.txt @@ -15,6 +15,7 @@ CH$SMILES: NC(=O)N1c2ccccc2CCc3ccccc13 CH$IUPAC: InChI=1S/C15H14N2O/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-8H,9-10H2,(H2,16,18) CH$LINK: CAS 3564-73-6 CH$LINK: INCHIKEY PHNLCHMJDSSPDQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000320; Organic compounds; Organoheterocyclic compounds; Benzazepines; Dibenzazepines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094727.txt b/BAFG/MSBNK-BAFG-CSL2311094727.txt index 062c1bc91cf..4733abed273 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094727.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094727.txt @@ -15,6 +15,7 @@ CH$SMILES: NC(=O)N1c2ccccc2CCc3ccccc13 CH$IUPAC: InChI=1S/C15H14N2O/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-8H,9-10H2,(H2,16,18) CH$LINK: CAS 3564-73-6 CH$LINK: INCHIKEY PHNLCHMJDSSPDQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000320; Organic compounds; Organoheterocyclic compounds; Benzazepines; Dibenzazepines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094728.txt b/BAFG/MSBNK-BAFG-CSL2311094728.txt index 1c979555e85..b898d1a0014 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094728.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094728.txt @@ -15,6 +15,7 @@ CH$SMILES: NC(=O)N1c2ccccc2CCc3ccccc13 CH$IUPAC: InChI=1S/C15H14N2O/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-8H,9-10H2,(H2,16,18) CH$LINK: CAS 3564-73-6 CH$LINK: INCHIKEY PHNLCHMJDSSPDQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000320; Organic compounds; Organoheterocyclic compounds; Benzazepines; Dibenzazepines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094729.txt b/BAFG/MSBNK-BAFG-CSL2311094729.txt index 19f8e313ea2..610bdc18eb8 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094729.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094729.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)C#C/C=C/CN(C)CC1=CC=CC2=CC=CC=C21 CH$IUPAC: InChI=1S/C21H25N/c1-21(2,3)15-8-5-9-16-22(4)17-19-13-10-12-18-11-6-7-14-20(18)19/h5-7,9-14H,16-17H2,1-4H3/b9-5+ CH$LINK: CAS 91161-71-6 CH$LINK: INCHIKEY DOMXUEMWDBAQBQ-WEVVVXLNSA-N +CH$LINK: ChemOnt CHEMONTID:0000023; Organic compounds; Benzenoids; Naphthalenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109473.txt b/BAFG/MSBNK-BAFG-CSL231109473.txt index f810985af9b..8104d3e4c22 100644 --- a/BAFG/MSBNK-BAFG-CSL231109473.txt +++ b/BAFG/MSBNK-BAFG-CSL231109473.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC[P+](c1ccccc1)(c2ccccc2)c3ccccc3 CH$IUPAC: InChI=1S/C22H24P/c1-2-3-19-23(20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22/h4-18H,2-3,19H2,1H3/q+1 CH$LINK: CAS 22444-89-9 CH$LINK: INCHIKEY BEVHTMLFDWFAQF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094730.txt b/BAFG/MSBNK-BAFG-CSL2311094730.txt index fc0b2503608..4807c62f552 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094730.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094730.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)C#C/C=C/CN(C)CC1=CC=CC2=CC=CC=C21 CH$IUPAC: InChI=1S/C21H25N/c1-21(2,3)15-8-5-9-16-22(4)17-19-13-10-12-18-11-6-7-14-20(18)19/h5-7,9-14H,16-17H2,1-4H3/b9-5+ CH$LINK: CAS 91161-71-6 CH$LINK: INCHIKEY DOMXUEMWDBAQBQ-WEVVVXLNSA-N +CH$LINK: ChemOnt CHEMONTID:0000023; Organic compounds; Benzenoids; Naphthalenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094731.txt b/BAFG/MSBNK-BAFG-CSL2311094731.txt index 14a3c3d04c6..3a48f3a4916 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094731.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094731.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)C#C/C=C/CN(C)CC1=CC=CC2=CC=CC=C21 CH$IUPAC: InChI=1S/C21H25N/c1-21(2,3)15-8-5-9-16-22(4)17-19-13-10-12-18-11-6-7-14-20(18)19/h5-7,9-14H,16-17H2,1-4H3/b9-5+ CH$LINK: CAS 91161-71-6 CH$LINK: INCHIKEY DOMXUEMWDBAQBQ-WEVVVXLNSA-N +CH$LINK: ChemOnt CHEMONTID:0000023; Organic compounds; Benzenoids; Naphthalenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094732.txt b/BAFG/MSBNK-BAFG-CSL2311094732.txt index 475e6a1f65a..bf3e7e89a34 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094732.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094732.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)C#C/C=C/CN(C)CC1=CC=CC2=CC=CC=C21 CH$IUPAC: InChI=1S/C21H25N/c1-21(2,3)15-8-5-9-16-22(4)17-19-13-10-12-18-11-6-7-14-20(18)19/h5-7,9-14H,16-17H2,1-4H3/b9-5+ CH$LINK: CAS 91161-71-6 CH$LINK: INCHIKEY DOMXUEMWDBAQBQ-WEVVVXLNSA-N +CH$LINK: ChemOnt CHEMONTID:0000023; Organic compounds; Benzenoids; Naphthalenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094733.txt b/BAFG/MSBNK-BAFG-CSL2311094733.txt index 084068457ca..8e6f8dab9fd 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094733.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094733.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)C#C/C=C/CN(C)CC1=CC=CC2=CC=CC=C21 CH$IUPAC: InChI=1S/C21H25N/c1-21(2,3)15-8-5-9-16-22(4)17-19-13-10-12-18-11-6-7-14-20(18)19/h5-7,9-14H,16-17H2,1-4H3/b9-5+ CH$LINK: CAS 91161-71-6 CH$LINK: INCHIKEY DOMXUEMWDBAQBQ-WEVVVXLNSA-N +CH$LINK: ChemOnt CHEMONTID:0000023; Organic compounds; Benzenoids; Naphthalenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094734.txt b/BAFG/MSBNK-BAFG-CSL2311094734.txt index 763e9c82872..cdf9e978da6 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094734.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094734.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)C#C/C=C/CN(C)CC1=CC=CC2=CC=CC=C21 CH$IUPAC: InChI=1S/C21H25N/c1-21(2,3)15-8-5-9-16-22(4)17-19-13-10-12-18-11-6-7-14-20(18)19/h5-7,9-14H,16-17H2,1-4H3/b9-5+ CH$LINK: CAS 91161-71-6 CH$LINK: INCHIKEY DOMXUEMWDBAQBQ-WEVVVXLNSA-N +CH$LINK: ChemOnt CHEMONTID:0000023; Organic compounds; Benzenoids; Naphthalenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094735.txt b/BAFG/MSBNK-BAFG-CSL2311094735.txt index c1459ae931b..142281e508c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094735.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094735.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)C#C/C=C/CN(C)CC1=CC=CC2=CC=CC=C21 CH$IUPAC: InChI=1S/C21H25N/c1-21(2,3)15-8-5-9-16-22(4)17-19-13-10-12-18-11-6-7-14-20(18)19/h5-7,9-14H,16-17H2,1-4H3/b9-5+ CH$LINK: CAS 91161-71-6 CH$LINK: INCHIKEY DOMXUEMWDBAQBQ-WEVVVXLNSA-N +CH$LINK: ChemOnt CHEMONTID:0000023; Organic compounds; Benzenoids; Naphthalenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094736.txt b/BAFG/MSBNK-BAFG-CSL2311094736.txt index dee0b0ca98b..8446b1636fb 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094736.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094736.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)C#C/C=C/CN(C)CC1=CC=CC2=CC=CC=C21 CH$IUPAC: InChI=1S/C21H25N/c1-21(2,3)15-8-5-9-16-22(4)17-19-13-10-12-18-11-6-7-14-20(18)19/h5-7,9-14H,16-17H2,1-4H3/b9-5+ CH$LINK: CAS 91161-71-6 CH$LINK: INCHIKEY DOMXUEMWDBAQBQ-WEVVVXLNSA-N +CH$LINK: ChemOnt CHEMONTID:0000023; Organic compounds; Benzenoids; Naphthalenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094737.txt b/BAFG/MSBNK-BAFG-CSL2311094737.txt index 4194922e059..e6fb0be2947 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094737.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094737.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)C#C/C=C/CN(C)CC1=CC=CC2=CC=CC=C21 CH$IUPAC: InChI=1S/C21H25N/c1-21(2,3)15-8-5-9-16-22(4)17-19-13-10-12-18-11-6-7-14-20(18)19/h5-7,9-14H,16-17H2,1-4H3/b9-5+ CH$LINK: CAS 91161-71-6 CH$LINK: INCHIKEY DOMXUEMWDBAQBQ-WEVVVXLNSA-N +CH$LINK: ChemOnt CHEMONTID:0000023; Organic compounds; Benzenoids; Naphthalenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094738.txt b/BAFG/MSBNK-BAFG-CSL2311094738.txt index 5ae0747a3da..4a0010f02af 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094738.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094738.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)C#C/C=C/CN(C)CC1=CC=CC2=CC=CC=C21 CH$IUPAC: InChI=1S/C21H25N/c1-21(2,3)15-8-5-9-16-22(4)17-19-13-10-12-18-11-6-7-14-20(18)19/h5-7,9-14H,16-17H2,1-4H3/b9-5+ CH$LINK: CAS 91161-71-6 CH$LINK: INCHIKEY DOMXUEMWDBAQBQ-WEVVVXLNSA-N +CH$LINK: ChemOnt CHEMONTID:0000023; Organic compounds; Benzenoids; Naphthalenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094739.txt b/BAFG/MSBNK-BAFG-CSL2311094739.txt index 39fbaea31c8..2f776f7463b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094739.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094739.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)C#C/C=C/CN(C)CC1=CC=CC2=CC=CC=C21 CH$IUPAC: InChI=1S/C21H25N/c1-21(2,3)15-8-5-9-16-22(4)17-19-13-10-12-18-11-6-7-14-20(18)19/h5-7,9-14H,16-17H2,1-4H3/b9-5+ CH$LINK: CAS 91161-71-6 CH$LINK: INCHIKEY DOMXUEMWDBAQBQ-WEVVVXLNSA-N +CH$LINK: ChemOnt CHEMONTID:0000023; Organic compounds; Benzenoids; Naphthalenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109474.txt b/BAFG/MSBNK-BAFG-CSL231109474.txt index 73123f22da5..24710eab357 100644 --- a/BAFG/MSBNK-BAFG-CSL231109474.txt +++ b/BAFG/MSBNK-BAFG-CSL231109474.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC[P+](c1ccccc1)(c2ccccc2)c3ccccc3 CH$IUPAC: InChI=1S/C22H24P/c1-2-3-19-23(20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22/h4-18H,2-3,19H2,1H3/q+1 CH$LINK: CAS 22444-89-9 CH$LINK: INCHIKEY BEVHTMLFDWFAQF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094740.txt b/BAFG/MSBNK-BAFG-CSL2311094740.txt index 7c784717aeb..b9edd6946f8 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094740.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094740.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)C#C/C=C/CN(C)CC1=CC=CC2=CC=CC=C21 CH$IUPAC: InChI=1S/C21H25N/c1-21(2,3)15-8-5-9-16-22(4)17-19-13-10-12-18-11-6-7-14-20(18)19/h5-7,9-14H,16-17H2,1-4H3/b9-5+ CH$LINK: CAS 91161-71-6 CH$LINK: INCHIKEY DOMXUEMWDBAQBQ-WEVVVXLNSA-N +CH$LINK: ChemOnt CHEMONTID:0000023; Organic compounds; Benzenoids; Naphthalenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094741.txt b/BAFG/MSBNK-BAFG-CSL2311094741.txt index b3d9a1b1e0b..3ac43c101aa 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094741.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094741.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)C#C/C=C/CN(C)CC1=CC=CC2=CC=CC=C21 CH$IUPAC: InChI=1S/C21H25N/c1-21(2,3)15-8-5-9-16-22(4)17-19-13-10-12-18-11-6-7-14-20(18)19/h5-7,9-14H,16-17H2,1-4H3/b9-5+ CH$LINK: CAS 91161-71-6 CH$LINK: INCHIKEY DOMXUEMWDBAQBQ-WEVVVXLNSA-N +CH$LINK: ChemOnt CHEMONTID:0000023; Organic compounds; Benzenoids; Naphthalenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094742.txt b/BAFG/MSBNK-BAFG-CSL2311094742.txt index 75a69e129f9..8c4e9ac4877 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094742.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094742.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)C#C/C=C/CN(C)CC1=CC=CC2=CC=CC=C21 CH$IUPAC: InChI=1S/C21H25N/c1-21(2,3)15-8-5-9-16-22(4)17-19-13-10-12-18-11-6-7-14-20(18)19/h5-7,9-14H,16-17H2,1-4H3/b9-5+ CH$LINK: CAS 91161-71-6 CH$LINK: INCHIKEY DOMXUEMWDBAQBQ-WEVVVXLNSA-N +CH$LINK: ChemOnt CHEMONTID:0000023; Organic compounds; Benzenoids; Naphthalenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094743.txt b/BAFG/MSBNK-BAFG-CSL2311094743.txt index d6595c8ae0b..f942a584af8 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094743.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094743.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)C#C/C=C/CN(C)CC1=CC=CC2=CC=CC=C21 CH$IUPAC: InChI=1S/C21H25N/c1-21(2,3)15-8-5-9-16-22(4)17-19-13-10-12-18-11-6-7-14-20(18)19/h5-7,9-14H,16-17H2,1-4H3/b9-5+ CH$LINK: CAS 91161-71-6 CH$LINK: INCHIKEY DOMXUEMWDBAQBQ-WEVVVXLNSA-N +CH$LINK: ChemOnt CHEMONTID:0000023; Organic compounds; Benzenoids; Naphthalenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094744.txt b/BAFG/MSBNK-BAFG-CSL2311094744.txt index 6633f5f27fc..8cdbba384a1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094744.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094744.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)C#C/C=C/CN(C)CC1=CC=CC2=CC=CC=C21 CH$IUPAC: InChI=1S/C21H25N/c1-21(2,3)15-8-5-9-16-22(4)17-19-13-10-12-18-11-6-7-14-20(18)19/h5-7,9-14H,16-17H2,1-4H3/b9-5+ CH$LINK: CAS 91161-71-6 CH$LINK: INCHIKEY DOMXUEMWDBAQBQ-WEVVVXLNSA-N +CH$LINK: ChemOnt CHEMONTID:0000023; Organic compounds; Benzenoids; Naphthalenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094745.txt b/BAFG/MSBNK-BAFG-CSL2311094745.txt index f5e59eeb31d..c0d603c7902 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094745.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094745.txt @@ -15,6 +15,7 @@ CH$SMILES: c1ccc(cc1)C(CCN)Oc2ccc(cc2)C(F)(F)F CH$IUPAC: InChI=1S/C16H16F3NO/c17-16(18,19)13-6-8-14(9-7-13)21-15(10-11-20)12-4-2-1-3-5-12/h1-9,15H,10-11,20H2 CH$LINK: CAS 56161-73-0 CH$LINK: INCHIKEY WIQRCHMSJFFONW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004551; Organic compounds; Benzenoids; Benzene and substituted derivatives; Trifluoromethylbenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094746.txt b/BAFG/MSBNK-BAFG-CSL2311094746.txt index 2a408113daf..2ee0efc551f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094746.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094746.txt @@ -15,6 +15,7 @@ CH$SMILES: c1ccc(cc1)C(CCN)Oc2ccc(cc2)C(F)(F)F CH$IUPAC: InChI=1S/C16H16F3NO/c17-16(18,19)13-6-8-14(9-7-13)21-15(10-11-20)12-4-2-1-3-5-12/h1-9,15H,10-11,20H2 CH$LINK: CAS 56161-73-0 CH$LINK: INCHIKEY WIQRCHMSJFFONW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004551; Organic compounds; Benzenoids; Benzene and substituted derivatives; Trifluoromethylbenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094747.txt b/BAFG/MSBNK-BAFG-CSL2311094747.txt index 80505db736f..2d388922cbb 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094747.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094747.txt @@ -15,6 +15,7 @@ CH$SMILES: c1ccc(cc1)C(CCN)Oc2ccc(cc2)C(F)(F)F CH$IUPAC: InChI=1S/C16H16F3NO/c17-16(18,19)13-6-8-14(9-7-13)21-15(10-11-20)12-4-2-1-3-5-12/h1-9,15H,10-11,20H2 CH$LINK: CAS 56161-73-0 CH$LINK: INCHIKEY WIQRCHMSJFFONW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004551; Organic compounds; Benzenoids; Benzene and substituted derivatives; Trifluoromethylbenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094748.txt b/BAFG/MSBNK-BAFG-CSL2311094748.txt index d32bde219d0..08e86d589f5 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094748.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094748.txt @@ -15,6 +15,7 @@ CH$SMILES: c1ccc(cc1)C(CCN)Oc2ccc(cc2)C(F)(F)F CH$IUPAC: InChI=1S/C16H16F3NO/c17-16(18,19)13-6-8-14(9-7-13)21-15(10-11-20)12-4-2-1-3-5-12/h1-9,15H,10-11,20H2 CH$LINK: CAS 56161-73-0 CH$LINK: INCHIKEY WIQRCHMSJFFONW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004551; Organic compounds; Benzenoids; Benzene and substituted derivatives; Trifluoromethylbenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094749.txt b/BAFG/MSBNK-BAFG-CSL2311094749.txt index 0a28a44cf26..73b8a36ac00 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094749.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094749.txt @@ -15,6 +15,7 @@ CH$SMILES: c1ccc(cc1)C(CCN)Oc2ccc(cc2)C(F)(F)F CH$IUPAC: InChI=1S/C16H16F3NO/c17-16(18,19)13-6-8-14(9-7-13)21-15(10-11-20)12-4-2-1-3-5-12/h1-9,15H,10-11,20H2 CH$LINK: CAS 56161-73-0 CH$LINK: INCHIKEY WIQRCHMSJFFONW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004551; Organic compounds; Benzenoids; Benzene and substituted derivatives; Trifluoromethylbenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109475.txt b/BAFG/MSBNK-BAFG-CSL231109475.txt index 57146aab8f7..fdb81e27696 100644 --- a/BAFG/MSBNK-BAFG-CSL231109475.txt +++ b/BAFG/MSBNK-BAFG-CSL231109475.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC[P+](c1ccccc1)(c2ccccc2)c3ccccc3 CH$IUPAC: InChI=1S/C22H24P/c1-2-3-19-23(20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22/h4-18H,2-3,19H2,1H3/q+1 CH$LINK: CAS 22444-89-9 CH$LINK: INCHIKEY BEVHTMLFDWFAQF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094750.txt b/BAFG/MSBNK-BAFG-CSL2311094750.txt index 5e6a96c23ed..a82e2ad5b8b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094750.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094750.txt @@ -15,6 +15,7 @@ CH$SMILES: c1ccc(cc1)C(CCN)Oc2ccc(cc2)C(F)(F)F CH$IUPAC: InChI=1S/C16H16F3NO/c17-16(18,19)13-6-8-14(9-7-13)21-15(10-11-20)12-4-2-1-3-5-12/h1-9,15H,10-11,20H2 CH$LINK: CAS 56161-73-0 CH$LINK: INCHIKEY WIQRCHMSJFFONW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004551; Organic compounds; Benzenoids; Benzene and substituted derivatives; Trifluoromethylbenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094751.txt b/BAFG/MSBNK-BAFG-CSL2311094751.txt index 88d33626a4a..5d88ed221e9 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094751.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094751.txt @@ -15,6 +15,7 @@ CH$SMILES: c1ccc(cc1)C(CCN)Oc2ccc(cc2)C(F)(F)F CH$IUPAC: InChI=1S/C16H16F3NO/c17-16(18,19)13-6-8-14(9-7-13)21-15(10-11-20)12-4-2-1-3-5-12/h1-9,15H,10-11,20H2 CH$LINK: CAS 56161-73-0 CH$LINK: INCHIKEY WIQRCHMSJFFONW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004551; Organic compounds; Benzenoids; Benzene and substituted derivatives; Trifluoromethylbenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094752.txt b/BAFG/MSBNK-BAFG-CSL2311094752.txt index bc7d984d2d9..a08e7bce1c2 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094752.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094752.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cc(c(c(c1CC2=NCCN2)C)O)C(C)(C)C CH$IUPAC: InChI=1S/C16H24N2O/c1-10-8-13(16(3,4)5)15(19)11(2)12(10)9-14-17-6-7-18-14/h8,19H,6-7,9H2,1-5H3,(H,17,18) CH$LINK: CAS 1491-59-4 CH$LINK: INCHIKEY WYWIFABBXFUGLM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004208; Organic compounds; Benzenoids; Benzene and substituted derivatives; Xylenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094753.txt b/BAFG/MSBNK-BAFG-CSL2311094753.txt index dab9ea362e8..508c5919902 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094753.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094753.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cc(c(c(c1CC2=NCCN2)C)O)C(C)(C)C CH$IUPAC: InChI=1S/C16H24N2O/c1-10-8-13(16(3,4)5)15(19)11(2)12(10)9-14-17-6-7-18-14/h8,19H,6-7,9H2,1-5H3,(H,17,18) CH$LINK: CAS 1491-59-4 CH$LINK: INCHIKEY WYWIFABBXFUGLM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004208; Organic compounds; Benzenoids; Benzene and substituted derivatives; Xylenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094754.txt b/BAFG/MSBNK-BAFG-CSL2311094754.txt index db819df07ae..f55ef88f082 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094754.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094754.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cc(c(c(c1CC2=NCCN2)C)O)C(C)(C)C CH$IUPAC: InChI=1S/C16H24N2O/c1-10-8-13(16(3,4)5)15(19)11(2)12(10)9-14-17-6-7-18-14/h8,19H,6-7,9H2,1-5H3,(H,17,18) CH$LINK: CAS 1491-59-4 CH$LINK: INCHIKEY WYWIFABBXFUGLM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004208; Organic compounds; Benzenoids; Benzene and substituted derivatives; Xylenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094755.txt b/BAFG/MSBNK-BAFG-CSL2311094755.txt index a2bd4e0df85..17184f61d7b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094755.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094755.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cc(c(c(c1CC2=NCCN2)C)O)C(C)(C)C CH$IUPAC: InChI=1S/C16H24N2O/c1-10-8-13(16(3,4)5)15(19)11(2)12(10)9-14-17-6-7-18-14/h8,19H,6-7,9H2,1-5H3,(H,17,18) CH$LINK: CAS 1491-59-4 CH$LINK: INCHIKEY WYWIFABBXFUGLM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004208; Organic compounds; Benzenoids; Benzene and substituted derivatives; Xylenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094756.txt b/BAFG/MSBNK-BAFG-CSL2311094756.txt index 61374a91add..15e873156c5 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094756.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094756.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cc(c(c(c1CC2=NCCN2)C)O)C(C)(C)C CH$IUPAC: InChI=1S/C16H24N2O/c1-10-8-13(16(3,4)5)15(19)11(2)12(10)9-14-17-6-7-18-14/h8,19H,6-7,9H2,1-5H3,(H,17,18) CH$LINK: CAS 1491-59-4 CH$LINK: INCHIKEY WYWIFABBXFUGLM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004208; Organic compounds; Benzenoids; Benzene and substituted derivatives; Xylenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094757.txt b/BAFG/MSBNK-BAFG-CSL2311094757.txt index 2c77e2af7b8..3c395cb38c2 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094757.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094757.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cc(c(c(c1CC2=NCCN2)C)O)C(C)(C)C CH$IUPAC: InChI=1S/C16H24N2O/c1-10-8-13(16(3,4)5)15(19)11(2)12(10)9-14-17-6-7-18-14/h8,19H,6-7,9H2,1-5H3,(H,17,18) CH$LINK: CAS 1491-59-4 CH$LINK: INCHIKEY WYWIFABBXFUGLM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004208; Organic compounds; Benzenoids; Benzene and substituted derivatives; Xylenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094758.txt b/BAFG/MSBNK-BAFG-CSL2311094758.txt index f2e43666c0d..4e780dffc3a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094758.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094758.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cc(c(c(c1CC2=NCCN2)C)O)C(C)(C)C CH$IUPAC: InChI=1S/C16H24N2O/c1-10-8-13(16(3,4)5)15(19)11(2)12(10)9-14-17-6-7-18-14/h8,19H,6-7,9H2,1-5H3,(H,17,18) CH$LINK: CAS 1491-59-4 CH$LINK: INCHIKEY WYWIFABBXFUGLM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004208; Organic compounds; Benzenoids; Benzene and substituted derivatives; Xylenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094759.txt b/BAFG/MSBNK-BAFG-CSL2311094759.txt index f39058ccc20..b63076d61c2 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094759.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094759.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cc(c(c(c1CC2=NCCN2)C)O)C(C)(C)C CH$IUPAC: InChI=1S/C16H24N2O/c1-10-8-13(16(3,4)5)15(19)11(2)12(10)9-14-17-6-7-18-14/h8,19H,6-7,9H2,1-5H3,(H,17,18) CH$LINK: CAS 1491-59-4 CH$LINK: INCHIKEY WYWIFABBXFUGLM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004208; Organic compounds; Benzenoids; Benzene and substituted derivatives; Xylenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109476.txt b/BAFG/MSBNK-BAFG-CSL231109476.txt index a7e8f995732..94b2609c264 100644 --- a/BAFG/MSBNK-BAFG-CSL231109476.txt +++ b/BAFG/MSBNK-BAFG-CSL231109476.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC[P+](c1ccccc1)(c2ccccc2)c3ccccc3 CH$IUPAC: InChI=1S/C22H24P/c1-2-3-19-23(20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22/h4-18H,2-3,19H2,1H3/q+1 CH$LINK: CAS 22444-89-9 CH$LINK: INCHIKEY BEVHTMLFDWFAQF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094760.txt b/BAFG/MSBNK-BAFG-CSL2311094760.txt index 76f4a44a00c..6590878b974 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094760.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094760.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cc(c(c(c1CC2=NCCN2)C)O)C(C)(C)C CH$IUPAC: InChI=1S/C16H24N2O/c1-10-8-13(16(3,4)5)15(19)11(2)12(10)9-14-17-6-7-18-14/h8,19H,6-7,9H2,1-5H3,(H,17,18) CH$LINK: CAS 1491-59-4 CH$LINK: INCHIKEY WYWIFABBXFUGLM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004208; Organic compounds; Benzenoids; Benzene and substituted derivatives; Xylenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094761.txt b/BAFG/MSBNK-BAFG-CSL2311094761.txt index 279620db1b0..b7fff44b7c4 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094761.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094761.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cc(c(c(c1CC2=NCCN2)C)O)C(C)(C)C CH$IUPAC: InChI=1S/C16H24N2O/c1-10-8-13(16(3,4)5)15(19)11(2)12(10)9-14-17-6-7-18-14/h8,19H,6-7,9H2,1-5H3,(H,17,18) CH$LINK: CAS 1491-59-4 CH$LINK: INCHIKEY WYWIFABBXFUGLM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004208; Organic compounds; Benzenoids; Benzene and substituted derivatives; Xylenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094762.txt b/BAFG/MSBNK-BAFG-CSL2311094762.txt index 6f9ca7b7102..c68d76c9f26 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094762.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094762.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cc(c(c(c1CC2=NCCN2)C)O)C(C)(C)C CH$IUPAC: InChI=1S/C16H24N2O/c1-10-8-13(16(3,4)5)15(19)11(2)12(10)9-14-17-6-7-18-14/h8,19H,6-7,9H2,1-5H3,(H,17,18) CH$LINK: CAS 1491-59-4 CH$LINK: INCHIKEY WYWIFABBXFUGLM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004208; Organic compounds; Benzenoids; Benzene and substituted derivatives; Xylenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094763.txt b/BAFG/MSBNK-BAFG-CSL2311094763.txt index cd9fa5f552d..6eadc89c614 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094763.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094763.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cc(c(c(c1CC2=NCCN2)C)O)C(C)(C)C CH$IUPAC: InChI=1S/C16H24N2O/c1-10-8-13(16(3,4)5)15(19)11(2)12(10)9-14-17-6-7-18-14/h8,19H,6-7,9H2,1-5H3,(H,17,18) CH$LINK: CAS 1491-59-4 CH$LINK: INCHIKEY WYWIFABBXFUGLM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004208; Organic compounds; Benzenoids; Benzene and substituted derivatives; Xylenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094764.txt b/BAFG/MSBNK-BAFG-CSL2311094764.txt index 72da4808609..025f344c7ee 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094764.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094764.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cc(c(c(c1CC2=NCCN2)C)O)C(C)(C)C CH$IUPAC: InChI=1S/C16H24N2O/c1-10-8-13(16(3,4)5)15(19)11(2)12(10)9-14-17-6-7-18-14/h8,19H,6-7,9H2,1-5H3,(H,17,18) CH$LINK: CAS 1491-59-4 CH$LINK: INCHIKEY WYWIFABBXFUGLM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004208; Organic compounds; Benzenoids; Benzene and substituted derivatives; Xylenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094765.txt b/BAFG/MSBNK-BAFG-CSL2311094765.txt index 042d8f2532c..aed9bcb7f15 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094765.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094765.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cc(c(c(c1CC2=NCCN2)C)O)C(C)(C)C CH$IUPAC: InChI=1S/C16H24N2O/c1-10-8-13(16(3,4)5)15(19)11(2)12(10)9-14-17-6-7-18-14/h8,19H,6-7,9H2,1-5H3,(H,17,18) CH$LINK: CAS 1491-59-4 CH$LINK: INCHIKEY WYWIFABBXFUGLM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004208; Organic compounds; Benzenoids; Benzene and substituted derivatives; Xylenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094766.txt b/BAFG/MSBNK-BAFG-CSL2311094766.txt index db4dd5114c9..52a058a4645 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094766.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094766.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cc(c(c(c1CC2=NCCN2)C)O)C(C)(C)C CH$IUPAC: InChI=1S/C16H24N2O/c1-10-8-13(16(3,4)5)15(19)11(2)12(10)9-14-17-6-7-18-14/h8,19H,6-7,9H2,1-5H3,(H,17,18) CH$LINK: CAS 1491-59-4 CH$LINK: INCHIKEY WYWIFABBXFUGLM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004208; Organic compounds; Benzenoids; Benzene and substituted derivatives; Xylenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094767.txt b/BAFG/MSBNK-BAFG-CSL2311094767.txt index 824d32ad9fb..bb4305a7591 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094767.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094767.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cc(c(c(c1CC2=NCCN2)C)O)C(C)(C)C CH$IUPAC: InChI=1S/C16H24N2O/c1-10-8-13(16(3,4)5)15(19)11(2)12(10)9-14-17-6-7-18-14/h8,19H,6-7,9H2,1-5H3,(H,17,18) CH$LINK: CAS 1491-59-4 CH$LINK: INCHIKEY WYWIFABBXFUGLM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004208; Organic compounds; Benzenoids; Benzene and substituted derivatives; Xylenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094768.txt b/BAFG/MSBNK-BAFG-CSL2311094768.txt index 8b8056e0560..ce0f61a1ebd 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094768.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094768.txt @@ -15,6 +15,7 @@ CH$SMILES: COCC(=O)Nc1c(I)c(C(=O)NCC(O)CO)c(I)c(c1I)C(=O)N(C)CC(O)CO CH$IUPAC: InChI=1S/C18H24I3N3O8/c1-24(4-9(28)6-26)18(31)12-13(19)11(17(30)22-3-8(27)5-25)14(20)16(15(12)21)23-10(29)7-32-2/h8-9,25-28H,3-7H2,1-2H3,(H,22,30)(H,23,29) CH$LINK: CAS 73334-07-3 CH$LINK: INCHIKEY DGAIEPBNLOQYER-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094769.txt b/BAFG/MSBNK-BAFG-CSL2311094769.txt index 324b3c9ff56..852e19bae0f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094769.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094769.txt @@ -15,6 +15,7 @@ CH$SMILES: COCC(=O)Nc1c(I)c(C(=O)NCC(O)CO)c(I)c(c1I)C(=O)N(C)CC(O)CO CH$IUPAC: InChI=1S/C18H24I3N3O8/c1-24(4-9(28)6-26)18(31)12-13(19)11(17(30)22-3-8(27)5-25)14(20)16(15(12)21)23-10(29)7-32-2/h8-9,25-28H,3-7H2,1-2H3,(H,22,30)(H,23,29) CH$LINK: CAS 73334-07-3 CH$LINK: INCHIKEY DGAIEPBNLOQYER-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109477.txt b/BAFG/MSBNK-BAFG-CSL231109477.txt index 98951fe8a40..5f862cdbe34 100644 --- a/BAFG/MSBNK-BAFG-CSL231109477.txt +++ b/BAFG/MSBNK-BAFG-CSL231109477.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC[P+](c1ccccc1)(c2ccccc2)c3ccccc3 CH$IUPAC: InChI=1S/C22H24P/c1-2-3-19-23(20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22/h4-18H,2-3,19H2,1H3/q+1 CH$LINK: CAS 22444-89-9 CH$LINK: INCHIKEY BEVHTMLFDWFAQF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094770.txt b/BAFG/MSBNK-BAFG-CSL2311094770.txt index f3dbe6f178f..2727e6ffc5e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094770.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094770.txt @@ -15,6 +15,7 @@ CH$SMILES: COCC(=O)Nc1c(I)c(C(=O)NCC(O)CO)c(I)c(c1I)C(=O)N(C)CC(O)CO CH$IUPAC: InChI=1S/C18H24I3N3O8/c1-24(4-9(28)6-26)18(31)12-13(19)11(17(30)22-3-8(27)5-25)14(20)16(15(12)21)23-10(29)7-32-2/h8-9,25-28H,3-7H2,1-2H3,(H,22,30)(H,23,29) CH$LINK: CAS 73334-07-3 CH$LINK: INCHIKEY DGAIEPBNLOQYER-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094771.txt b/BAFG/MSBNK-BAFG-CSL2311094771.txt index d711f9757b8..91b0ad93e7d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094771.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094771.txt @@ -15,6 +15,7 @@ CH$SMILES: COCC(=O)Nc1c(I)c(C(=O)NCC(O)CO)c(I)c(c1I)C(=O)N(C)CC(O)CO CH$IUPAC: InChI=1S/C18H24I3N3O8/c1-24(4-9(28)6-26)18(31)12-13(19)11(17(30)22-3-8(27)5-25)14(20)16(15(12)21)23-10(29)7-32-2/h8-9,25-28H,3-7H2,1-2H3,(H,22,30)(H,23,29) CH$LINK: CAS 73334-07-3 CH$LINK: INCHIKEY DGAIEPBNLOQYER-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094772.txt b/BAFG/MSBNK-BAFG-CSL2311094772.txt index 622826c379b..ee5348608b6 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094772.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094772.txt @@ -15,6 +15,7 @@ CH$SMILES: COCC(=O)Nc1c(I)c(C(=O)NCC(O)CO)c(I)c(c1I)C(=O)N(C)CC(O)CO CH$IUPAC: InChI=1S/C18H24I3N3O8/c1-24(4-9(28)6-26)18(31)12-13(19)11(17(30)22-3-8(27)5-25)14(20)16(15(12)21)23-10(29)7-32-2/h8-9,25-28H,3-7H2,1-2H3,(H,22,30)(H,23,29) CH$LINK: CAS 73334-07-3 CH$LINK: INCHIKEY DGAIEPBNLOQYER-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094773.txt b/BAFG/MSBNK-BAFG-CSL2311094773.txt index 504c953756d..308fa358bd5 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094773.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094773.txt @@ -15,6 +15,7 @@ CH$SMILES: COCC(=O)Nc1c(I)c(C(=O)NCC(O)CO)c(I)c(c1I)C(=O)N(C)CC(O)CO CH$IUPAC: InChI=1S/C18H24I3N3O8/c1-24(4-9(28)6-26)18(31)12-13(19)11(17(30)22-3-8(27)5-25)14(20)16(15(12)21)23-10(29)7-32-2/h8-9,25-28H,3-7H2,1-2H3,(H,22,30)(H,23,29) CH$LINK: CAS 73334-07-3 CH$LINK: INCHIKEY DGAIEPBNLOQYER-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094774.txt b/BAFG/MSBNK-BAFG-CSL2311094774.txt index c3bf62f5bed..35466942a50 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094774.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094774.txt @@ -15,6 +15,7 @@ CH$SMILES: COCC(=O)Nc1c(I)c(C(=O)NCC(O)CO)c(I)c(c1I)C(=O)N(C)CC(O)CO CH$IUPAC: InChI=1S/C18H24I3N3O8/c1-24(4-9(28)6-26)18(31)12-13(19)11(17(30)22-3-8(27)5-25)14(20)16(15(12)21)23-10(29)7-32-2/h8-9,25-28H,3-7H2,1-2H3,(H,22,30)(H,23,29) CH$LINK: CAS 73334-07-3 CH$LINK: INCHIKEY DGAIEPBNLOQYER-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094775.txt b/BAFG/MSBNK-BAFG-CSL2311094775.txt index 292afb27cef..cf6c60ef16b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094775.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094775.txt @@ -15,6 +15,7 @@ CH$SMILES: COCC(=O)Nc1c(I)c(C(=O)NCC(O)CO)c(I)c(c1I)C(=O)N(C)CC(O)CO CH$IUPAC: InChI=1S/C18H24I3N3O8/c1-24(4-9(28)6-26)18(31)12-13(19)11(17(30)22-3-8(27)5-25)14(20)16(15(12)21)23-10(29)7-32-2/h8-9,25-28H,3-7H2,1-2H3,(H,22,30)(H,23,29) CH$LINK: CAS 73334-07-3 CH$LINK: INCHIKEY DGAIEPBNLOQYER-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094776.txt b/BAFG/MSBNK-BAFG-CSL2311094776.txt index 2298afb1a66..2bba6bc00d2 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094776.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094776.txt @@ -15,6 +15,7 @@ CH$SMILES: COCC(=O)Nc1c(I)c(C(=O)NCC(O)CO)c(I)c(c1I)C(=O)N(C)CC(O)CO CH$IUPAC: InChI=1S/C18H24I3N3O8/c1-24(4-9(28)6-26)18(31)12-13(19)11(17(30)22-3-8(27)5-25)14(20)16(15(12)21)23-10(29)7-32-2/h8-9,25-28H,3-7H2,1-2H3,(H,22,30)(H,23,29) CH$LINK: CAS 73334-07-3 CH$LINK: INCHIKEY DGAIEPBNLOQYER-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094777.txt b/BAFG/MSBNK-BAFG-CSL2311094777.txt index 723acc3c81a..7f2f511e868 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094777.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094777.txt @@ -15,6 +15,7 @@ CH$SMILES: COCC(=O)Nc1c(I)c(C(=O)NCC(O)CO)c(I)c(c1I)C(=O)N(C)CC(O)CO CH$IUPAC: InChI=1S/C18H24I3N3O8/c1-24(4-9(28)6-26)18(31)12-13(19)11(17(30)22-3-8(27)5-25)14(20)16(15(12)21)23-10(29)7-32-2/h8-9,25-28H,3-7H2,1-2H3,(H,22,30)(H,23,29) CH$LINK: CAS 73334-07-3 CH$LINK: INCHIKEY DGAIEPBNLOQYER-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094778.txt b/BAFG/MSBNK-BAFG-CSL2311094778.txt index bd89264fd00..09fc0606afe 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094778.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094778.txt @@ -15,6 +15,7 @@ CH$SMILES: COCC(=O)Nc1c(I)c(C(=O)NCC(O)CO)c(I)c(c1I)C(=O)N(C)CC(O)CO CH$IUPAC: InChI=1S/C18H24I3N3O8/c1-24(4-9(28)6-26)18(31)12-13(19)11(17(30)22-3-8(27)5-25)14(20)16(15(12)21)23-10(29)7-32-2/h8-9,25-28H,3-7H2,1-2H3,(H,22,30)(H,23,29) CH$LINK: CAS 73334-07-3 CH$LINK: INCHIKEY DGAIEPBNLOQYER-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094779.txt b/BAFG/MSBNK-BAFG-CSL2311094779.txt index 70d545afc32..c981228ae37 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094779.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094779.txt @@ -15,6 +15,7 @@ CH$SMILES: COCC(=O)Nc1c(I)c(C(=O)NCC(O)CO)c(I)c(c1I)C(=O)N(C)CC(O)CO CH$IUPAC: InChI=1S/C18H24I3N3O8/c1-24(4-9(28)6-26)18(31)12-13(19)11(17(30)22-3-8(27)5-25)14(20)16(15(12)21)23-10(29)7-32-2/h8-9,25-28H,3-7H2,1-2H3,(H,22,30)(H,23,29) CH$LINK: CAS 73334-07-3 CH$LINK: INCHIKEY DGAIEPBNLOQYER-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109478.txt b/BAFG/MSBNK-BAFG-CSL231109478.txt index 36c56e46477..7d45fd026e4 100644 --- a/BAFG/MSBNK-BAFG-CSL231109478.txt +++ b/BAFG/MSBNK-BAFG-CSL231109478.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC[P+](c1ccccc1)(c2ccccc2)c3ccccc3 CH$IUPAC: InChI=1S/C22H24P/c1-2-3-19-23(20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22/h4-18H,2-3,19H2,1H3/q+1 CH$LINK: CAS 22444-89-9 CH$LINK: INCHIKEY BEVHTMLFDWFAQF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094780.txt b/BAFG/MSBNK-BAFG-CSL2311094780.txt index 8640a825b71..6a8da26a1c5 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094780.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094780.txt @@ -15,6 +15,7 @@ CH$SMILES: COCC(=O)Nc1c(I)c(C(=O)NCC(O)CO)c(I)c(c1I)C(=O)N(C)CC(O)CO CH$IUPAC: InChI=1S/C18H24I3N3O8/c1-24(4-9(28)6-26)18(31)12-13(19)11(17(30)22-3-8(27)5-25)14(20)16(15(12)21)23-10(29)7-32-2/h8-9,25-28H,3-7H2,1-2H3,(H,22,30)(H,23,29) CH$LINK: CAS 73334-07-3 CH$LINK: INCHIKEY DGAIEPBNLOQYER-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094781.txt b/BAFG/MSBNK-BAFG-CSL2311094781.txt index 3b6c73c5811..d2c49f4bb76 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094781.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094781.txt @@ -15,6 +15,7 @@ CH$SMILES: COCC(=O)Nc1c(I)c(C(=O)NCC(O)CO)c(I)c(c1I)C(=O)N(C)CC(O)CO CH$IUPAC: InChI=1S/C18H24I3N3O8/c1-24(4-9(28)6-26)18(31)12-13(19)11(17(30)22-3-8(27)5-25)14(20)16(15(12)21)23-10(29)7-32-2/h8-9,25-28H,3-7H2,1-2H3,(H,22,30)(H,23,29) CH$LINK: CAS 73334-07-3 CH$LINK: INCHIKEY DGAIEPBNLOQYER-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094782.txt b/BAFG/MSBNK-BAFG-CSL2311094782.txt index fc320020ac8..cd02a0aa970 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094782.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094782.txt @@ -15,6 +15,7 @@ CH$SMILES: COCC(=O)Nc1c(I)c(C(=O)NCC(O)CO)c(I)c(c1I)C(=O)N(C)CC(O)CO CH$IUPAC: InChI=1S/C18H24I3N3O8/c1-24(4-9(28)6-26)18(31)12-13(19)11(17(30)22-3-8(27)5-25)14(20)16(15(12)21)23-10(29)7-32-2/h8-9,25-28H,3-7H2,1-2H3,(H,22,30)(H,23,29) CH$LINK: CAS 73334-07-3 CH$LINK: INCHIKEY DGAIEPBNLOQYER-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094783.txt b/BAFG/MSBNK-BAFG-CSL2311094783.txt index 71aa385ba77..f20314fca65 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094783.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094783.txt @@ -15,6 +15,7 @@ CH$SMILES: COCC(=O)Nc1c(I)c(C(=O)NCC(O)CO)c(I)c(c1I)C(=O)N(C)CC(O)CO CH$IUPAC: InChI=1S/C18H24I3N3O8/c1-24(4-9(28)6-26)18(31)12-13(19)11(17(30)22-3-8(27)5-25)14(20)16(15(12)21)23-10(29)7-32-2/h8-9,25-28H,3-7H2,1-2H3,(H,22,30)(H,23,29) CH$LINK: CAS 73334-07-3 CH$LINK: INCHIKEY DGAIEPBNLOQYER-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094784.txt b/BAFG/MSBNK-BAFG-CSL2311094784.txt index 6142ceee73c..70d9d64d026 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094784.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094784.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[C@@H](C(=O)O)N1CCCC1=O CH$IUPAC: InChI=1S/C8H13NO3/c1-2-6(8(11)12)9-5-3-4-7(9)10/h6H,2-5H2,1H3,(H,11,12)/t6-/m0/s1 CH$LINK: CAS 102849-49-0 CH$LINK: INCHIKEY IODGAONBTQRGGG-LURJTMIESA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094785.txt b/BAFG/MSBNK-BAFG-CSL2311094785.txt index 67dbec0e72a..98cbf75822a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094785.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094785.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[C@@H](C(=O)O)N1CCCC1=O CH$IUPAC: InChI=1S/C8H13NO3/c1-2-6(8(11)12)9-5-3-4-7(9)10/h6H,2-5H2,1H3,(H,11,12)/t6-/m0/s1 CH$LINK: CAS 102849-49-0 CH$LINK: INCHIKEY IODGAONBTQRGGG-LURJTMIESA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094786.txt b/BAFG/MSBNK-BAFG-CSL2311094786.txt index 8c2e19b7682..9844b0b820c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094786.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094786.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[C@@H](C(=O)O)N1CCCC1=O CH$IUPAC: InChI=1S/C8H13NO3/c1-2-6(8(11)12)9-5-3-4-7(9)10/h6H,2-5H2,1H3,(H,11,12)/t6-/m0/s1 CH$LINK: CAS 102849-49-0 CH$LINK: INCHIKEY IODGAONBTQRGGG-LURJTMIESA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094787.txt b/BAFG/MSBNK-BAFG-CSL2311094787.txt index 254622f7f0a..512120f3907 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094787.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094787.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[C@@H](C(=O)O)N1CCCC1=O CH$IUPAC: InChI=1S/C8H13NO3/c1-2-6(8(11)12)9-5-3-4-7(9)10/h6H,2-5H2,1H3,(H,11,12)/t6-/m0/s1 CH$LINK: CAS 102849-49-0 CH$LINK: INCHIKEY IODGAONBTQRGGG-LURJTMIESA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094788.txt b/BAFG/MSBNK-BAFG-CSL2311094788.txt index 4ddb372f9d3..944d8ad2e26 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094788.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094788.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[C@@H](C(=O)O)N1CCCC1=O CH$IUPAC: InChI=1S/C8H13NO3/c1-2-6(8(11)12)9-5-3-4-7(9)10/h6H,2-5H2,1H3,(H,11,12)/t6-/m0/s1 CH$LINK: CAS 102849-49-0 CH$LINK: INCHIKEY IODGAONBTQRGGG-LURJTMIESA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094789.txt b/BAFG/MSBNK-BAFG-CSL2311094789.txt index a8b3449d427..637b3cc6286 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094789.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094789.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[C@@H](C(=O)O)N1CCCC1=O CH$IUPAC: InChI=1S/C8H13NO3/c1-2-6(8(11)12)9-5-3-4-7(9)10/h6H,2-5H2,1H3,(H,11,12)/t6-/m0/s1 CH$LINK: CAS 102849-49-0 CH$LINK: INCHIKEY IODGAONBTQRGGG-LURJTMIESA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109479.txt b/BAFG/MSBNK-BAFG-CSL231109479.txt index dce12adb709..71756f4d929 100644 --- a/BAFG/MSBNK-BAFG-CSL231109479.txt +++ b/BAFG/MSBNK-BAFG-CSL231109479.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC[P+](c1ccccc1)(c2ccccc2)c3ccccc3 CH$IUPAC: InChI=1S/C22H24P/c1-2-3-19-23(20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22/h4-18H,2-3,19H2,1H3/q+1 CH$LINK: CAS 22444-89-9 CH$LINK: INCHIKEY BEVHTMLFDWFAQF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094790.txt b/BAFG/MSBNK-BAFG-CSL2311094790.txt index 5bd05c9e996..ecaa35ac685 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094790.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094790.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[C@@H](C(=O)O)N1CCCC1=O CH$IUPAC: InChI=1S/C8H13NO3/c1-2-6(8(11)12)9-5-3-4-7(9)10/h6H,2-5H2,1H3,(H,11,12)/t6-/m0/s1 CH$LINK: CAS 102849-49-0 CH$LINK: INCHIKEY IODGAONBTQRGGG-LURJTMIESA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094791.txt b/BAFG/MSBNK-BAFG-CSL2311094791.txt index 659f17961dc..36f45536e54 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094791.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094791.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[C@@H](C(=O)O)N1CCCC1=O CH$IUPAC: InChI=1S/C8H13NO3/c1-2-6(8(11)12)9-5-3-4-7(9)10/h6H,2-5H2,1H3,(H,11,12)/t6-/m0/s1 CH$LINK: CAS 102849-49-0 CH$LINK: INCHIKEY IODGAONBTQRGGG-LURJTMIESA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094792.txt b/BAFG/MSBNK-BAFG-CSL2311094792.txt index 8e56c7bf0b2..417466431e0 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094792.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094792.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[C@@H](C(=O)O)N1CCCC1=O CH$IUPAC: InChI=1S/C8H13NO3/c1-2-6(8(11)12)9-5-3-4-7(9)10/h6H,2-5H2,1H3,(H,11,12)/t6-/m0/s1 CH$LINK: CAS 102849-49-0 CH$LINK: INCHIKEY IODGAONBTQRGGG-LURJTMIESA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094793.txt b/BAFG/MSBNK-BAFG-CSL2311094793.txt index 4af69dc05a0..b4474019774 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094793.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094793.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[C@@H](C(=O)O)N1CCCC1=O CH$IUPAC: InChI=1S/C8H13NO3/c1-2-6(8(11)12)9-5-3-4-7(9)10/h6H,2-5H2,1H3,(H,11,12)/t6-/m0/s1 CH$LINK: CAS 102849-49-0 CH$LINK: INCHIKEY IODGAONBTQRGGG-LURJTMIESA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094794.txt b/BAFG/MSBNK-BAFG-CSL2311094794.txt index c7bf445b454..cd4b3426f49 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094794.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094794.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[C@@H](C(=O)O)N1CCCC1=O CH$IUPAC: InChI=1S/C8H13NO3/c1-2-6(8(11)12)9-5-3-4-7(9)10/h6H,2-5H2,1H3,(H,11,12)/t6-/m0/s1 CH$LINK: CAS 102849-49-0 CH$LINK: INCHIKEY IODGAONBTQRGGG-LURJTMIESA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094795.txt b/BAFG/MSBNK-BAFG-CSL2311094795.txt index 7c3f8173e3d..42d8a21f512 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094795.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094795.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[C@@H](C(=O)O)N1CCCC1=O CH$IUPAC: InChI=1S/C8H13NO3/c1-2-6(8(11)12)9-5-3-4-7(9)10/h6H,2-5H2,1H3,(H,11,12)/t6-/m0/s1 CH$LINK: CAS 102849-49-0 CH$LINK: INCHIKEY IODGAONBTQRGGG-LURJTMIESA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094796.txt b/BAFG/MSBNK-BAFG-CSL2311094796.txt index b146836114c..a72bf886823 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094796.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094796.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[C@@H](C(=O)O)N1CCCC1=O CH$IUPAC: InChI=1S/C8H13NO3/c1-2-6(8(11)12)9-5-3-4-7(9)10/h6H,2-5H2,1H3,(H,11,12)/t6-/m0/s1 CH$LINK: CAS 102849-49-0 CH$LINK: INCHIKEY IODGAONBTQRGGG-LURJTMIESA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094797.txt b/BAFG/MSBNK-BAFG-CSL2311094797.txt index 5f33d120704..075b7d2836d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094797.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094797.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[C@@H](C(=O)O)N1CCCC1=O CH$IUPAC: InChI=1S/C8H13NO3/c1-2-6(8(11)12)9-5-3-4-7(9)10/h6H,2-5H2,1H3,(H,11,12)/t6-/m0/s1 CH$LINK: CAS 102849-49-0 CH$LINK: INCHIKEY IODGAONBTQRGGG-LURJTMIESA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094798.txt b/BAFG/MSBNK-BAFG-CSL2311094798.txt index b1d9f094008..b43fcc3d414 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094798.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094798.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[C@@H](C(=O)O)N1CCCC1=O CH$IUPAC: InChI=1S/C8H13NO3/c1-2-6(8(11)12)9-5-3-4-7(9)10/h6H,2-5H2,1H3,(H,11,12)/t6-/m0/s1 CH$LINK: CAS 102849-49-0 CH$LINK: INCHIKEY IODGAONBTQRGGG-LURJTMIESA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094799.txt b/BAFG/MSBNK-BAFG-CSL2311094799.txt index ac0f5d870b1..09fda624734 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094799.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094799.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[C@@H](C(=O)O)N1CCCC1=O CH$IUPAC: InChI=1S/C8H13NO3/c1-2-6(8(11)12)9-5-3-4-7(9)10/h6H,2-5H2,1H3,(H,11,12)/t6-/m0/s1 CH$LINK: CAS 102849-49-0 CH$LINK: INCHIKEY IODGAONBTQRGGG-LURJTMIESA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23110948.txt b/BAFG/MSBNK-BAFG-CSL23110948.txt index 24f9bff7748..45175e32bc8 100644 --- a/BAFG/MSBNK-BAFG-CSL23110948.txt +++ b/BAFG/MSBNK-BAFG-CSL23110948.txt @@ -15,6 +15,7 @@ CH$SMILES: C[N+](C)(C)Cc1ccc(cc1)C=C CH$IUPAC: InChI=1S/C12H18N/c1-5-11-6-8-12(9-7-11)10-13(2,3)4/h5-9H,1,10H2,2-4H3/q+1 CH$LINK: CAS 46231-82-7 CH$LINK: INCHIKEY WIKAJTNLVCYEQJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109480.txt b/BAFG/MSBNK-BAFG-CSL231109480.txt index a70750d31dd..15a1c37b8b8 100644 --- a/BAFG/MSBNK-BAFG-CSL231109480.txt +++ b/BAFG/MSBNK-BAFG-CSL231109480.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC[P+](c1ccccc1)(c2ccccc2)c3ccccc3 CH$IUPAC: InChI=1S/C22H24P/c1-2-3-19-23(20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22/h4-18H,2-3,19H2,1H3/q+1 CH$LINK: CAS 22444-89-9 CH$LINK: INCHIKEY BEVHTMLFDWFAQF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094800.txt b/BAFG/MSBNK-BAFG-CSL2311094800.txt index c08855580d1..8f39859fc08 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094800.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094800.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(O)=O CH$IUPAC: InChI=1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23)/t9-,10-,11+,14-/m1/s1 CH$LINK: CAS 69-53-4 CH$LINK: INCHIKEY AVKUERGKIZMTKX-NJBDSQKTSA-N +CH$LINK: ChemOnt CHEMONTID:0000162; Organic compounds; Organoheterocyclic compounds; Lactams; Beta lactams AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094801.txt b/BAFG/MSBNK-BAFG-CSL2311094801.txt index 3a015a66751..9e9ebe2cb35 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094801.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094801.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(O)=O CH$IUPAC: InChI=1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23)/t9-,10-,11+,14-/m1/s1 CH$LINK: CAS 69-53-4 CH$LINK: INCHIKEY AVKUERGKIZMTKX-NJBDSQKTSA-N +CH$LINK: ChemOnt CHEMONTID:0000162; Organic compounds; Organoheterocyclic compounds; Lactams; Beta lactams AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094802.txt b/BAFG/MSBNK-BAFG-CSL2311094802.txt index b169edef98c..0a55826f87f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094802.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094802.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(O)=O CH$IUPAC: InChI=1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23)/t9-,10-,11+,14-/m1/s1 CH$LINK: CAS 69-53-4 CH$LINK: INCHIKEY AVKUERGKIZMTKX-NJBDSQKTSA-N +CH$LINK: ChemOnt CHEMONTID:0000162; Organic compounds; Organoheterocyclic compounds; Lactams; Beta lactams AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094803.txt b/BAFG/MSBNK-BAFG-CSL2311094803.txt index be65717e2c6..46547e4a9f5 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094803.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094803.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(O)=O CH$IUPAC: InChI=1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23)/t9-,10-,11+,14-/m1/s1 CH$LINK: CAS 69-53-4 CH$LINK: INCHIKEY AVKUERGKIZMTKX-NJBDSQKTSA-N +CH$LINK: ChemOnt CHEMONTID:0000162; Organic compounds; Organoheterocyclic compounds; Lactams; Beta lactams AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094804.txt b/BAFG/MSBNK-BAFG-CSL2311094804.txt index d823cfa152b..6dc3e057999 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094804.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094804.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(O)=O CH$IUPAC: InChI=1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23)/t9-,10-,11+,14-/m1/s1 CH$LINK: CAS 69-53-4 CH$LINK: INCHIKEY AVKUERGKIZMTKX-NJBDSQKTSA-N +CH$LINK: ChemOnt CHEMONTID:0000162; Organic compounds; Organoheterocyclic compounds; Lactams; Beta lactams AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094805.txt b/BAFG/MSBNK-BAFG-CSL2311094805.txt index 1360d81af7b..4fad61ad2de 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094805.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094805.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(O)=O CH$IUPAC: InChI=1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23)/t9-,10-,11+,14-/m1/s1 CH$LINK: CAS 69-53-4 CH$LINK: INCHIKEY AVKUERGKIZMTKX-NJBDSQKTSA-N +CH$LINK: ChemOnt CHEMONTID:0000162; Organic compounds; Organoheterocyclic compounds; Lactams; Beta lactams AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094806.txt b/BAFG/MSBNK-BAFG-CSL2311094806.txt index ee9d4a47335..e0bcb72d863 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094806.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094806.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(O)=O CH$IUPAC: InChI=1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23)/t9-,10-,11+,14-/m1/s1 CH$LINK: CAS 69-53-4 CH$LINK: INCHIKEY AVKUERGKIZMTKX-NJBDSQKTSA-N +CH$LINK: ChemOnt CHEMONTID:0000162; Organic compounds; Organoheterocyclic compounds; Lactams; Beta lactams AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094807.txt b/BAFG/MSBNK-BAFG-CSL2311094807.txt index 90049166a4e..4c9486a9a04 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094807.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094807.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(O)=O CH$IUPAC: InChI=1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23)/t9-,10-,11+,14-/m1/s1 CH$LINK: CAS 69-53-4 CH$LINK: INCHIKEY AVKUERGKIZMTKX-NJBDSQKTSA-N +CH$LINK: ChemOnt CHEMONTID:0000162; Organic compounds; Organoheterocyclic compounds; Lactams; Beta lactams AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094808.txt b/BAFG/MSBNK-BAFG-CSL2311094808.txt index 1839ae12fd6..cce9c279a34 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094808.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094808.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(O)=O CH$IUPAC: InChI=1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23)/t9-,10-,11+,14-/m1/s1 CH$LINK: CAS 69-53-4 CH$LINK: INCHIKEY AVKUERGKIZMTKX-NJBDSQKTSA-N +CH$LINK: ChemOnt CHEMONTID:0000162; Organic compounds; Organoheterocyclic compounds; Lactams; Beta lactams AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094809.txt b/BAFG/MSBNK-BAFG-CSL2311094809.txt index 145279ff1ab..ec451379d1b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094809.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094809.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(O)=O CH$IUPAC: InChI=1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23)/t9-,10-,11+,14-/m1/s1 CH$LINK: CAS 69-53-4 CH$LINK: INCHIKEY AVKUERGKIZMTKX-NJBDSQKTSA-N +CH$LINK: ChemOnt CHEMONTID:0000162; Organic compounds; Organoheterocyclic compounds; Lactams; Beta lactams AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109481.txt b/BAFG/MSBNK-BAFG-CSL231109481.txt index 1a826b8d54b..ca1841e2110 100644 --- a/BAFG/MSBNK-BAFG-CSL231109481.txt +++ b/BAFG/MSBNK-BAFG-CSL231109481.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC[P+](c1ccccc1)(c2ccccc2)c3ccccc3 CH$IUPAC: InChI=1S/C22H24P/c1-2-3-19-23(20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22/h4-18H,2-3,19H2,1H3/q+1 CH$LINK: CAS 22444-89-9 CH$LINK: INCHIKEY BEVHTMLFDWFAQF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094810.txt b/BAFG/MSBNK-BAFG-CSL2311094810.txt index 219cb459746..78a837dc059 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094810.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094810.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(O)=O CH$IUPAC: InChI=1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23)/t9-,10-,11+,14-/m1/s1 CH$LINK: CAS 69-53-4 CH$LINK: INCHIKEY AVKUERGKIZMTKX-NJBDSQKTSA-N +CH$LINK: ChemOnt CHEMONTID:0000162; Organic compounds; Organoheterocyclic compounds; Lactams; Beta lactams AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094811.txt b/BAFG/MSBNK-BAFG-CSL2311094811.txt index b05f47834a2..2b87c83d500 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094811.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094811.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(O)=O CH$IUPAC: InChI=1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23)/t9-,10-,11+,14-/m1/s1 CH$LINK: CAS 69-53-4 CH$LINK: INCHIKEY AVKUERGKIZMTKX-NJBDSQKTSA-N +CH$LINK: ChemOnt CHEMONTID:0000162; Organic compounds; Organoheterocyclic compounds; Lactams; Beta lactams AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094812.txt b/BAFG/MSBNK-BAFG-CSL2311094812.txt index 7ceec0b85dd..0f8943a91e9 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094812.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094812.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(O)=O CH$IUPAC: InChI=1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23)/t9-,10-,11+,14-/m1/s1 CH$LINK: CAS 69-53-4 CH$LINK: INCHIKEY AVKUERGKIZMTKX-NJBDSQKTSA-N +CH$LINK: ChemOnt CHEMONTID:0000162; Organic compounds; Organoheterocyclic compounds; Lactams; Beta lactams AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094813.txt b/BAFG/MSBNK-BAFG-CSL2311094813.txt index 60c93bcd1f9..907e604004d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094813.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094813.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(O)=O CH$IUPAC: InChI=1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23)/t9-,10-,11+,14-/m1/s1 CH$LINK: CAS 69-53-4 CH$LINK: INCHIKEY AVKUERGKIZMTKX-NJBDSQKTSA-N +CH$LINK: ChemOnt CHEMONTID:0000162; Organic compounds; Organoheterocyclic compounds; Lactams; Beta lactams AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094814.txt b/BAFG/MSBNK-BAFG-CSL2311094814.txt index 8811e2ba04c..b8172eeed02 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094814.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094814.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(O)=O CH$IUPAC: InChI=1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23)/t9-,10-,11+,14-/m1/s1 CH$LINK: CAS 69-53-4 CH$LINK: INCHIKEY AVKUERGKIZMTKX-NJBDSQKTSA-N +CH$LINK: ChemOnt CHEMONTID:0000162; Organic compounds; Organoheterocyclic compounds; Lactams; Beta lactams AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094815.txt b/BAFG/MSBNK-BAFG-CSL2311094815.txt index b1025e40ac2..b9c58e61c18 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094815.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094815.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(O)=O CH$IUPAC: InChI=1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23)/t9-,10-,11+,14-/m1/s1 CH$LINK: CAS 69-53-4 CH$LINK: INCHIKEY AVKUERGKIZMTKX-NJBDSQKTSA-N +CH$LINK: ChemOnt CHEMONTID:0000162; Organic compounds; Organoheterocyclic compounds; Lactams; Beta lactams AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094816.txt b/BAFG/MSBNK-BAFG-CSL2311094816.txt index b200e342620..0f7a0644227 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094816.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094816.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC1=CN=C(C=C1)Cl)/C(=C/[N+](=O)[O-])/NC CH$IUPAC: InChI=1S/C11H15ClN4O2/c1-3-15(11(13-2)8-16(17)18)7-9-4-5-10(12)14-6-9/h4-6,8,13H,3,7H2,1-2H3/b11-8+ CH$LINK: CAS 150824-47-8 CH$LINK: INCHIKEY CFRPSFYHXJZSBI-DHZHZOJOSA-N +CH$LINK: ChemOnt CHEMONTID:0003970; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Halopyridines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094817.txt b/BAFG/MSBNK-BAFG-CSL2311094817.txt index fa6d9eb5dbd..9d870a5d887 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094817.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094817.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC1=CN=C(C=C1)Cl)/C(=C/[N+](=O)[O-])/NC CH$IUPAC: InChI=1S/C11H15ClN4O2/c1-3-15(11(13-2)8-16(17)18)7-9-4-5-10(12)14-6-9/h4-6,8,13H,3,7H2,1-2H3/b11-8+ CH$LINK: CAS 150824-47-8 CH$LINK: INCHIKEY CFRPSFYHXJZSBI-DHZHZOJOSA-N +CH$LINK: ChemOnt CHEMONTID:0003970; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Halopyridines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094818.txt b/BAFG/MSBNK-BAFG-CSL2311094818.txt index 76bd321f0d2..2e36bb81c94 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094818.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094818.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC1=CN=C(C=C1)Cl)/C(=C/[N+](=O)[O-])/NC CH$IUPAC: InChI=1S/C11H15ClN4O2/c1-3-15(11(13-2)8-16(17)18)7-9-4-5-10(12)14-6-9/h4-6,8,13H,3,7H2,1-2H3/b11-8+ CH$LINK: CAS 150824-47-8 CH$LINK: INCHIKEY CFRPSFYHXJZSBI-DHZHZOJOSA-N +CH$LINK: ChemOnt CHEMONTID:0003970; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Halopyridines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094819.txt b/BAFG/MSBNK-BAFG-CSL2311094819.txt index 3f653e89850..c1dccd02c3f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094819.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094819.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC1=CN=C(C=C1)Cl)/C(=C/[N+](=O)[O-])/NC CH$IUPAC: InChI=1S/C11H15ClN4O2/c1-3-15(11(13-2)8-16(17)18)7-9-4-5-10(12)14-6-9/h4-6,8,13H,3,7H2,1-2H3/b11-8+ CH$LINK: CAS 150824-47-8 CH$LINK: INCHIKEY CFRPSFYHXJZSBI-DHZHZOJOSA-N +CH$LINK: ChemOnt CHEMONTID:0003970; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Halopyridines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109482.txt b/BAFG/MSBNK-BAFG-CSL231109482.txt index b1965855b61..5dbb9e49384 100644 --- a/BAFG/MSBNK-BAFG-CSL231109482.txt +++ b/BAFG/MSBNK-BAFG-CSL231109482.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC[P+](c1ccccc1)(c2ccccc2)c3ccccc3 CH$IUPAC: InChI=1S/C22H24P/c1-2-3-19-23(20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22/h4-18H,2-3,19H2,1H3/q+1 CH$LINK: CAS 22444-89-9 CH$LINK: INCHIKEY BEVHTMLFDWFAQF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094820.txt b/BAFG/MSBNK-BAFG-CSL2311094820.txt index 11fcbcd3cbb..2d712cd16db 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094820.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094820.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC1=CN=C(C=C1)Cl)/C(=C/[N+](=O)[O-])/NC CH$IUPAC: InChI=1S/C11H15ClN4O2/c1-3-15(11(13-2)8-16(17)18)7-9-4-5-10(12)14-6-9/h4-6,8,13H,3,7H2,1-2H3/b11-8+ CH$LINK: CAS 150824-47-8 CH$LINK: INCHIKEY CFRPSFYHXJZSBI-DHZHZOJOSA-N +CH$LINK: ChemOnt CHEMONTID:0003970; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Halopyridines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094821.txt b/BAFG/MSBNK-BAFG-CSL2311094821.txt index 319585b23cf..2352ced9c7d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094821.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094821.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC1=CN=C(C=C1)Cl)/C(=C/[N+](=O)[O-])/NC CH$IUPAC: InChI=1S/C11H15ClN4O2/c1-3-15(11(13-2)8-16(17)18)7-9-4-5-10(12)14-6-9/h4-6,8,13H,3,7H2,1-2H3/b11-8+ CH$LINK: CAS 150824-47-8 CH$LINK: INCHIKEY CFRPSFYHXJZSBI-DHZHZOJOSA-N +CH$LINK: ChemOnt CHEMONTID:0003970; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Halopyridines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094822.txt b/BAFG/MSBNK-BAFG-CSL2311094822.txt index 9662972d635..ae1e5f91041 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094822.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094822.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC1=CN=C(C=C1)Cl)/C(=C/[N+](=O)[O-])/NC CH$IUPAC: InChI=1S/C11H15ClN4O2/c1-3-15(11(13-2)8-16(17)18)7-9-4-5-10(12)14-6-9/h4-6,8,13H,3,7H2,1-2H3/b11-8+ CH$LINK: CAS 150824-47-8 CH$LINK: INCHIKEY CFRPSFYHXJZSBI-DHZHZOJOSA-N +CH$LINK: ChemOnt CHEMONTID:0003970; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Halopyridines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094823.txt b/BAFG/MSBNK-BAFG-CSL2311094823.txt index 4c7eec58db1..469da2770b9 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094823.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094823.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC1=CN=C(C=C1)Cl)/C(=C/[N+](=O)[O-])/NC CH$IUPAC: InChI=1S/C11H15ClN4O2/c1-3-15(11(13-2)8-16(17)18)7-9-4-5-10(12)14-6-9/h4-6,8,13H,3,7H2,1-2H3/b11-8+ CH$LINK: CAS 150824-47-8 CH$LINK: INCHIKEY CFRPSFYHXJZSBI-DHZHZOJOSA-N +CH$LINK: ChemOnt CHEMONTID:0003970; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Halopyridines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094824.txt b/BAFG/MSBNK-BAFG-CSL2311094824.txt index ad644412b87..d9230eff9a1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094824.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094824.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC1=CN=C(C=C1)Cl)/C(=C/[N+](=O)[O-])/NC CH$IUPAC: InChI=1S/C11H15ClN4O2/c1-3-15(11(13-2)8-16(17)18)7-9-4-5-10(12)14-6-9/h4-6,8,13H,3,7H2,1-2H3/b11-8+ CH$LINK: CAS 150824-47-8 CH$LINK: INCHIKEY CFRPSFYHXJZSBI-DHZHZOJOSA-N +CH$LINK: ChemOnt CHEMONTID:0003970; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Halopyridines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094825.txt b/BAFG/MSBNK-BAFG-CSL2311094825.txt index d6d1b8effaa..99e9c88cad6 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094825.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094825.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC1=CN=C(C=C1)Cl)/C(=C/[N+](=O)[O-])/NC CH$IUPAC: InChI=1S/C11H15ClN4O2/c1-3-15(11(13-2)8-16(17)18)7-9-4-5-10(12)14-6-9/h4-6,8,13H,3,7H2,1-2H3/b11-8+ CH$LINK: CAS 150824-47-8 CH$LINK: INCHIKEY CFRPSFYHXJZSBI-DHZHZOJOSA-N +CH$LINK: ChemOnt CHEMONTID:0003970; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Halopyridines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094826.txt b/BAFG/MSBNK-BAFG-CSL2311094826.txt index 4edd8f8e724..998bd535a38 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094826.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094826.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC1=CN=C(C=C1)Cl)/C(=C/[N+](=O)[O-])/NC CH$IUPAC: InChI=1S/C11H15ClN4O2/c1-3-15(11(13-2)8-16(17)18)7-9-4-5-10(12)14-6-9/h4-6,8,13H,3,7H2,1-2H3/b11-8+ CH$LINK: CAS 150824-47-8 CH$LINK: INCHIKEY CFRPSFYHXJZSBI-DHZHZOJOSA-N +CH$LINK: ChemOnt CHEMONTID:0003970; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Halopyridines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094827.txt b/BAFG/MSBNK-BAFG-CSL2311094827.txt index 14fa1cc2102..29749fec22e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094827.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094827.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC1=CN=C(C=C1)Cl)/C(=C/[N+](=O)[O-])/NC CH$IUPAC: InChI=1S/C11H15ClN4O2/c1-3-15(11(13-2)8-16(17)18)7-9-4-5-10(12)14-6-9/h4-6,8,13H,3,7H2,1-2H3/b11-8+ CH$LINK: CAS 150824-47-8 CH$LINK: INCHIKEY CFRPSFYHXJZSBI-DHZHZOJOSA-N +CH$LINK: ChemOnt CHEMONTID:0003970; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Halopyridines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094828.txt b/BAFG/MSBNK-BAFG-CSL2311094828.txt index 212a335d442..3baad4567f6 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094828.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094828.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC1=CN=C(C=C1)Cl)/C(=C/[N+](=O)[O-])/NC CH$IUPAC: InChI=1S/C11H15ClN4O2/c1-3-15(11(13-2)8-16(17)18)7-9-4-5-10(12)14-6-9/h4-6,8,13H,3,7H2,1-2H3/b11-8+ CH$LINK: CAS 150824-47-8 CH$LINK: INCHIKEY CFRPSFYHXJZSBI-DHZHZOJOSA-N +CH$LINK: ChemOnt CHEMONTID:0003970; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Halopyridines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094829.txt b/BAFG/MSBNK-BAFG-CSL2311094829.txt index 10c527c939f..99557e3c9a1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094829.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094829.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC1=CN=C(C=C1)Cl)/C(=C/[N+](=O)[O-])/NC CH$IUPAC: InChI=1S/C11H15ClN4O2/c1-3-15(11(13-2)8-16(17)18)7-9-4-5-10(12)14-6-9/h4-6,8,13H,3,7H2,1-2H3/b11-8+ CH$LINK: CAS 150824-47-8 CH$LINK: INCHIKEY CFRPSFYHXJZSBI-DHZHZOJOSA-N +CH$LINK: ChemOnt CHEMONTID:0003970; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Halopyridines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109483.txt b/BAFG/MSBNK-BAFG-CSL231109483.txt index dd9744a72b6..d356cfcedf4 100644 --- a/BAFG/MSBNK-BAFG-CSL231109483.txt +++ b/BAFG/MSBNK-BAFG-CSL231109483.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC[P+](c1ccccc1)(c2ccccc2)c3ccccc3 CH$IUPAC: InChI=1S/C22H24P/c1-2-3-19-23(20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22/h4-18H,2-3,19H2,1H3/q+1 CH$LINK: CAS 22444-89-9 CH$LINK: INCHIKEY BEVHTMLFDWFAQF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094830.txt b/BAFG/MSBNK-BAFG-CSL2311094830.txt index cf2a5dd6361..7a9f6a1cddf 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094830.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094830.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC1=CN=C(C=C1)Cl)/C(=C/[N+](=O)[O-])/NC CH$IUPAC: InChI=1S/C11H15ClN4O2/c1-3-15(11(13-2)8-16(17)18)7-9-4-5-10(12)14-6-9/h4-6,8,13H,3,7H2,1-2H3/b11-8+ CH$LINK: CAS 150824-47-8 CH$LINK: INCHIKEY CFRPSFYHXJZSBI-DHZHZOJOSA-N +CH$LINK: ChemOnt CHEMONTID:0003970; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Halopyridines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094831.txt b/BAFG/MSBNK-BAFG-CSL2311094831.txt index 29c00ae6a56..e511c15dfdb 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094831.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094831.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC1=CN=C(C=C1)Cl)/C(=C/[N+](=O)[O-])/NC CH$IUPAC: InChI=1S/C11H15ClN4O2/c1-3-15(11(13-2)8-16(17)18)7-9-4-5-10(12)14-6-9/h4-6,8,13H,3,7H2,1-2H3/b11-8+ CH$LINK: CAS 150824-47-8 CH$LINK: INCHIKEY CFRPSFYHXJZSBI-DHZHZOJOSA-N +CH$LINK: ChemOnt CHEMONTID:0003970; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Halopyridines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094832.txt b/BAFG/MSBNK-BAFG-CSL2311094832.txt index 917a111248f..5b152977da2 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094832.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094832.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)Nc1nc(Cl)nc(NC(C)C)n1 CH$IUPAC: InChI=1S/C9H16ClN5/c1-5(2)11-8-13-7(10)14-9(15-8)12-6(3)4/h5-6H,1-4H3,(H2,11,12,13,14,15) CH$LINK: CAS 139-40-2 CH$LINK: INCHIKEY WJNRPILHGGKWCK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001693; Organic compounds; Organoheterocyclic compounds; Triazines; Aminotriazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094833.txt b/BAFG/MSBNK-BAFG-CSL2311094833.txt index db3d49de27a..ebe8d4088f2 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094833.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094833.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)Nc1nc(Cl)nc(NC(C)C)n1 CH$IUPAC: InChI=1S/C9H16ClN5/c1-5(2)11-8-13-7(10)14-9(15-8)12-6(3)4/h5-6H,1-4H3,(H2,11,12,13,14,15) CH$LINK: CAS 139-40-2 CH$LINK: INCHIKEY WJNRPILHGGKWCK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001693; Organic compounds; Organoheterocyclic compounds; Triazines; Aminotriazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094834.txt b/BAFG/MSBNK-BAFG-CSL2311094834.txt index 5ca050c1e34..9863316552c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094834.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094834.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)Nc1nc(Cl)nc(NC(C)C)n1 CH$IUPAC: InChI=1S/C9H16ClN5/c1-5(2)11-8-13-7(10)14-9(15-8)12-6(3)4/h5-6H,1-4H3,(H2,11,12,13,14,15) CH$LINK: CAS 139-40-2 CH$LINK: INCHIKEY WJNRPILHGGKWCK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001693; Organic compounds; Organoheterocyclic compounds; Triazines; Aminotriazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094835.txt b/BAFG/MSBNK-BAFG-CSL2311094835.txt index 853b414e4be..8a759a36ee3 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094835.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094835.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)Nc1nc(Cl)nc(NC(C)C)n1 CH$IUPAC: InChI=1S/C9H16ClN5/c1-5(2)11-8-13-7(10)14-9(15-8)12-6(3)4/h5-6H,1-4H3,(H2,11,12,13,14,15) CH$LINK: CAS 139-40-2 CH$LINK: INCHIKEY WJNRPILHGGKWCK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001693; Organic compounds; Organoheterocyclic compounds; Triazines; Aminotriazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094836.txt b/BAFG/MSBNK-BAFG-CSL2311094836.txt index b4989de50c5..e80e34f142e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094836.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094836.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)Nc1nc(Cl)nc(NC(C)C)n1 CH$IUPAC: InChI=1S/C9H16ClN5/c1-5(2)11-8-13-7(10)14-9(15-8)12-6(3)4/h5-6H,1-4H3,(H2,11,12,13,14,15) CH$LINK: CAS 139-40-2 CH$LINK: INCHIKEY WJNRPILHGGKWCK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001693; Organic compounds; Organoheterocyclic compounds; Triazines; Aminotriazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094837.txt b/BAFG/MSBNK-BAFG-CSL2311094837.txt index 588f5880542..de01b176eeb 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094837.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094837.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)Nc1nc(Cl)nc(NC(C)C)n1 CH$IUPAC: InChI=1S/C9H16ClN5/c1-5(2)11-8-13-7(10)14-9(15-8)12-6(3)4/h5-6H,1-4H3,(H2,11,12,13,14,15) CH$LINK: CAS 139-40-2 CH$LINK: INCHIKEY WJNRPILHGGKWCK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001693; Organic compounds; Organoheterocyclic compounds; Triazines; Aminotriazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094838.txt b/BAFG/MSBNK-BAFG-CSL2311094838.txt index af512c18730..cf04578c13a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094838.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094838.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)Nc1nc(Cl)nc(NC(C)C)n1 CH$IUPAC: InChI=1S/C9H16ClN5/c1-5(2)11-8-13-7(10)14-9(15-8)12-6(3)4/h5-6H,1-4H3,(H2,11,12,13,14,15) CH$LINK: CAS 139-40-2 CH$LINK: INCHIKEY WJNRPILHGGKWCK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001693; Organic compounds; Organoheterocyclic compounds; Triazines; Aminotriazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094839.txt b/BAFG/MSBNK-BAFG-CSL2311094839.txt index ffd5ac2137f..9b41a4ff3ee 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094839.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094839.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)Nc1nc(Cl)nc(NC(C)C)n1 CH$IUPAC: InChI=1S/C9H16ClN5/c1-5(2)11-8-13-7(10)14-9(15-8)12-6(3)4/h5-6H,1-4H3,(H2,11,12,13,14,15) CH$LINK: CAS 139-40-2 CH$LINK: INCHIKEY WJNRPILHGGKWCK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001693; Organic compounds; Organoheterocyclic compounds; Triazines; Aminotriazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109484.txt b/BAFG/MSBNK-BAFG-CSL231109484.txt index 37eb319fecc..8d367683a6f 100644 --- a/BAFG/MSBNK-BAFG-CSL231109484.txt +++ b/BAFG/MSBNK-BAFG-CSL231109484.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC[P+](c1ccccc1)(c2ccccc2)c3ccccc3 CH$IUPAC: InChI=1S/C22H24P/c1-2-3-19-23(20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22/h4-18H,2-3,19H2,1H3/q+1 CH$LINK: CAS 22444-89-9 CH$LINK: INCHIKEY BEVHTMLFDWFAQF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094840.txt b/BAFG/MSBNK-BAFG-CSL2311094840.txt index 7f632b9c355..9bf684e8630 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094840.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094840.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)Nc1nc(Cl)nc(NC(C)C)n1 CH$IUPAC: InChI=1S/C9H16ClN5/c1-5(2)11-8-13-7(10)14-9(15-8)12-6(3)4/h5-6H,1-4H3,(H2,11,12,13,14,15) CH$LINK: CAS 139-40-2 CH$LINK: INCHIKEY WJNRPILHGGKWCK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001693; Organic compounds; Organoheterocyclic compounds; Triazines; Aminotriazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094841.txt b/BAFG/MSBNK-BAFG-CSL2311094841.txt index 6a9dd2e1e8e..03c5b53d152 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094841.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094841.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)Nc1nc(Cl)nc(NC(C)C)n1 CH$IUPAC: InChI=1S/C9H16ClN5/c1-5(2)11-8-13-7(10)14-9(15-8)12-6(3)4/h5-6H,1-4H3,(H2,11,12,13,14,15) CH$LINK: CAS 139-40-2 CH$LINK: INCHIKEY WJNRPILHGGKWCK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001693; Organic compounds; Organoheterocyclic compounds; Triazines; Aminotriazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094842.txt b/BAFG/MSBNK-BAFG-CSL2311094842.txt index ecf72491c76..9b70c650578 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094842.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094842.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)Nc1nc(Cl)nc(NC(C)C)n1 CH$IUPAC: InChI=1S/C9H16ClN5/c1-5(2)11-8-13-7(10)14-9(15-8)12-6(3)4/h5-6H,1-4H3,(H2,11,12,13,14,15) CH$LINK: CAS 139-40-2 CH$LINK: INCHIKEY WJNRPILHGGKWCK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001693; Organic compounds; Organoheterocyclic compounds; Triazines; Aminotriazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094843.txt b/BAFG/MSBNK-BAFG-CSL2311094843.txt index db31bda3ad9..b81a577df13 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094843.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094843.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)Nc1nc(Cl)nc(NC(C)C)n1 CH$IUPAC: InChI=1S/C9H16ClN5/c1-5(2)11-8-13-7(10)14-9(15-8)12-6(3)4/h5-6H,1-4H3,(H2,11,12,13,14,15) CH$LINK: CAS 139-40-2 CH$LINK: INCHIKEY WJNRPILHGGKWCK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001693; Organic compounds; Organoheterocyclic compounds; Triazines; Aminotriazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094844.txt b/BAFG/MSBNK-BAFG-CSL2311094844.txt index a8a880f3ee5..52fa4485d2a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094844.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094844.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)Nc1nc(Cl)nc(NC(C)C)n1 CH$IUPAC: InChI=1S/C9H16ClN5/c1-5(2)11-8-13-7(10)14-9(15-8)12-6(3)4/h5-6H,1-4H3,(H2,11,12,13,14,15) CH$LINK: CAS 139-40-2 CH$LINK: INCHIKEY WJNRPILHGGKWCK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001693; Organic compounds; Organoheterocyclic compounds; Triazines; Aminotriazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094845.txt b/BAFG/MSBNK-BAFG-CSL2311094845.txt index ff92426a12b..6d8f6aeee27 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094845.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094845.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)Nc1nc(Cl)nc(NC(C)C)n1 CH$IUPAC: InChI=1S/C9H16ClN5/c1-5(2)11-8-13-7(10)14-9(15-8)12-6(3)4/h5-6H,1-4H3,(H2,11,12,13,14,15) CH$LINK: CAS 139-40-2 CH$LINK: INCHIKEY WJNRPILHGGKWCK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001693; Organic compounds; Organoheterocyclic compounds; Triazines; Aminotriazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094846.txt b/BAFG/MSBNK-BAFG-CSL2311094846.txt index 4b5be824a96..6dc192eb4dd 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094846.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094846.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)Nc1nc(Cl)nc(NC(C)C)n1 CH$IUPAC: InChI=1S/C9H16ClN5/c1-5(2)11-8-13-7(10)14-9(15-8)12-6(3)4/h5-6H,1-4H3,(H2,11,12,13,14,15) CH$LINK: CAS 139-40-2 CH$LINK: INCHIKEY WJNRPILHGGKWCK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001693; Organic compounds; Organoheterocyclic compounds; Triazines; Aminotriazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094847.txt b/BAFG/MSBNK-BAFG-CSL2311094847.txt index 65d25e875ec..92ae379b10e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094847.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094847.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)Nc1nc(Cl)nc(NC(C)C)n1 CH$IUPAC: InChI=1S/C9H16ClN5/c1-5(2)11-8-13-7(10)14-9(15-8)12-6(3)4/h5-6H,1-4H3,(H2,11,12,13,14,15) CH$LINK: CAS 139-40-2 CH$LINK: INCHIKEY WJNRPILHGGKWCK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001693; Organic compounds; Organoheterocyclic compounds; Triazines; Aminotriazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094848.txt b/BAFG/MSBNK-BAFG-CSL2311094848.txt index 5135db124ba..8809c5d16fa 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094848.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094848.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NCC(O)COc1ccc(CC(N)=O)cc1 CH$IUPAC: InChI=1S/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18) CH$LINK: CAS 29122-68-7 CH$LINK: INCHIKEY METKIMKYRPQLGS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002363; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylacetamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094849.txt b/BAFG/MSBNK-BAFG-CSL2311094849.txt index 61b6b7127ad..6cafbfba6ac 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094849.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094849.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NCC(O)COc1ccc(CC(N)=O)cc1 CH$IUPAC: InChI=1S/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18) CH$LINK: CAS 29122-68-7 CH$LINK: INCHIKEY METKIMKYRPQLGS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002363; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylacetamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109485.txt b/BAFG/MSBNK-BAFG-CSL231109485.txt index 7a66bd3c208..b5de22f6a19 100644 --- a/BAFG/MSBNK-BAFG-CSL231109485.txt +++ b/BAFG/MSBNK-BAFG-CSL231109485.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC[P+](c1ccccc1)(c2ccccc2)c3ccccc3 CH$IUPAC: InChI=1S/C22H24P/c1-2-3-19-23(20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22/h4-18H,2-3,19H2,1H3/q+1 CH$LINK: CAS 22444-89-9 CH$LINK: INCHIKEY BEVHTMLFDWFAQF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094850.txt b/BAFG/MSBNK-BAFG-CSL2311094850.txt index ce03e91c277..8fcdf372a85 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094850.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094850.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NCC(O)COc1ccc(CC(N)=O)cc1 CH$IUPAC: InChI=1S/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18) CH$LINK: CAS 29122-68-7 CH$LINK: INCHIKEY METKIMKYRPQLGS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002363; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylacetamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094851.txt b/BAFG/MSBNK-BAFG-CSL2311094851.txt index 64ee684d609..893c550e465 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094851.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094851.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NCC(O)COc1ccc(CC(N)=O)cc1 CH$IUPAC: InChI=1S/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18) CH$LINK: CAS 29122-68-7 CH$LINK: INCHIKEY METKIMKYRPQLGS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002363; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylacetamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094852.txt b/BAFG/MSBNK-BAFG-CSL2311094852.txt index 5051ce7f326..e165e8ded8b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094852.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094852.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NCC(O)COc1ccc(CC(N)=O)cc1 CH$IUPAC: InChI=1S/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18) CH$LINK: CAS 29122-68-7 CH$LINK: INCHIKEY METKIMKYRPQLGS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002363; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylacetamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094853.txt b/BAFG/MSBNK-BAFG-CSL2311094853.txt index 9738a25f758..49d10a8fb4d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094853.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094853.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NCC(O)COc1ccc(CC(N)=O)cc1 CH$IUPAC: InChI=1S/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18) CH$LINK: CAS 29122-68-7 CH$LINK: INCHIKEY METKIMKYRPQLGS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002363; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylacetamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094854.txt b/BAFG/MSBNK-BAFG-CSL2311094854.txt index 861f0b48a30..b93902d221e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094854.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094854.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NCC(O)COc1ccc(CC(N)=O)cc1 CH$IUPAC: InChI=1S/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18) CH$LINK: CAS 29122-68-7 CH$LINK: INCHIKEY METKIMKYRPQLGS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002363; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylacetamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094855.txt b/BAFG/MSBNK-BAFG-CSL2311094855.txt index cf12eebe6dd..ddefc9650b5 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094855.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094855.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NCC(O)COc1ccc(CC(N)=O)cc1 CH$IUPAC: InChI=1S/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18) CH$LINK: CAS 29122-68-7 CH$LINK: INCHIKEY METKIMKYRPQLGS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002363; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylacetamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094856.txt b/BAFG/MSBNK-BAFG-CSL2311094856.txt index 06af4799f57..605a3b2f623 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094856.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094856.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NCC(O)COc1ccc(CC(N)=O)cc1 CH$IUPAC: InChI=1S/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18) CH$LINK: CAS 29122-68-7 CH$LINK: INCHIKEY METKIMKYRPQLGS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002363; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylacetamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094857.txt b/BAFG/MSBNK-BAFG-CSL2311094857.txt index 0a264413ee3..a31533ebf6d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094857.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094857.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NCC(O)COc1ccc(CC(N)=O)cc1 CH$IUPAC: InChI=1S/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18) CH$LINK: CAS 29122-68-7 CH$LINK: INCHIKEY METKIMKYRPQLGS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002363; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylacetamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094858.txt b/BAFG/MSBNK-BAFG-CSL2311094858.txt index f86cd51c443..12061ea121f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094858.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094858.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NCC(O)COc1ccc(CC(N)=O)cc1 CH$IUPAC: InChI=1S/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18) CH$LINK: CAS 29122-68-7 CH$LINK: INCHIKEY METKIMKYRPQLGS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002363; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylacetamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094859.txt b/BAFG/MSBNK-BAFG-CSL2311094859.txt index 986cde0cb19..f9db8ff9a51 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094859.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094859.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NCC(O)COc1ccc(CC(N)=O)cc1 CH$IUPAC: InChI=1S/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18) CH$LINK: CAS 29122-68-7 CH$LINK: INCHIKEY METKIMKYRPQLGS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002363; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylacetamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109486.txt b/BAFG/MSBNK-BAFG-CSL231109486.txt index 1fa2add5f2a..7048dd30e00 100644 --- a/BAFG/MSBNK-BAFG-CSL231109486.txt +++ b/BAFG/MSBNK-BAFG-CSL231109486.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC[P+](c1ccccc1)(c2ccccc2)c3ccccc3 CH$IUPAC: InChI=1S/C22H24P/c1-2-3-19-23(20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22/h4-18H,2-3,19H2,1H3/q+1 CH$LINK: CAS 22444-89-9 CH$LINK: INCHIKEY BEVHTMLFDWFAQF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094860.txt b/BAFG/MSBNK-BAFG-CSL2311094860.txt index c3fb4f89d83..6f47b2ee81b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094860.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094860.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NCC(O)COc1ccc(CC(N)=O)cc1 CH$IUPAC: InChI=1S/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18) CH$LINK: CAS 29122-68-7 CH$LINK: INCHIKEY METKIMKYRPQLGS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002363; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylacetamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094861.txt b/BAFG/MSBNK-BAFG-CSL2311094861.txt index e497a47b63b..5e5e28db5eb 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094861.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094861.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NCC(O)COc1ccc(CC(N)=O)cc1 CH$IUPAC: InChI=1S/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18) CH$LINK: CAS 29122-68-7 CH$LINK: INCHIKEY METKIMKYRPQLGS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002363; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylacetamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094862.txt b/BAFG/MSBNK-BAFG-CSL2311094862.txt index 74653e75e67..21bde4cb23d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094862.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094862.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NCC(O)COc1ccc(CC(N)=O)cc1 CH$IUPAC: InChI=1S/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18) CH$LINK: CAS 29122-68-7 CH$LINK: INCHIKEY METKIMKYRPQLGS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002363; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylacetamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094863.txt b/BAFG/MSBNK-BAFG-CSL2311094863.txt index 9f1e571d985..1f0cff7fa3c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094863.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094863.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NCC(O)COc1ccc(CC(N)=O)cc1 CH$IUPAC: InChI=1S/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18) CH$LINK: CAS 29122-68-7 CH$LINK: INCHIKEY METKIMKYRPQLGS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002363; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylacetamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094864.txt b/BAFG/MSBNK-BAFG-CSL2311094864.txt index 420890bb9e8..7ee7394b5a8 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094864.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094864.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1ncnc2n(cnc12)C3CC(O)C(CO)O3 CH$IUPAC: InChI=1S/C10H13N5O3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(17)6(2-16)18-7/h3-7,16-17H,1-2H2,(H2,11,12,13) CH$LINK: CAS 16373-93-6 CH$LINK: INCHIKEY OLXZPDWKRNYJJZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002177; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleosides; Purine 2'-deoxyribonucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094865.txt b/BAFG/MSBNK-BAFG-CSL2311094865.txt index 35ec4d58468..e8ab4983782 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094865.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094865.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1ncnc2n(cnc12)C3CC(O)C(CO)O3 CH$IUPAC: InChI=1S/C10H13N5O3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(17)6(2-16)18-7/h3-7,16-17H,1-2H2,(H2,11,12,13) CH$LINK: CAS 16373-93-6 CH$LINK: INCHIKEY OLXZPDWKRNYJJZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002177; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleosides; Purine 2'-deoxyribonucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094866.txt b/BAFG/MSBNK-BAFG-CSL2311094866.txt index ecb1b459e8e..11c3f2e66a6 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094866.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094866.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1ncnc2n(cnc12)C3CC(O)C(CO)O3 CH$IUPAC: InChI=1S/C10H13N5O3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(17)6(2-16)18-7/h3-7,16-17H,1-2H2,(H2,11,12,13) CH$LINK: CAS 16373-93-6 CH$LINK: INCHIKEY OLXZPDWKRNYJJZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002177; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleosides; Purine 2'-deoxyribonucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094867.txt b/BAFG/MSBNK-BAFG-CSL2311094867.txt index eb7be9957cf..1cbad70f8a5 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094867.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094867.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1ncnc2n(cnc12)C3CC(O)C(CO)O3 CH$IUPAC: InChI=1S/C10H13N5O3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(17)6(2-16)18-7/h3-7,16-17H,1-2H2,(H2,11,12,13) CH$LINK: CAS 16373-93-6 CH$LINK: INCHIKEY OLXZPDWKRNYJJZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002177; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleosides; Purine 2'-deoxyribonucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094868.txt b/BAFG/MSBNK-BAFG-CSL2311094868.txt index 7c51593bf0d..252ee2eea82 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094868.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094868.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1ncnc2n(cnc12)C3CC(O)C(CO)O3 CH$IUPAC: InChI=1S/C10H13N5O3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(17)6(2-16)18-7/h3-7,16-17H,1-2H2,(H2,11,12,13) CH$LINK: CAS 16373-93-6 CH$LINK: INCHIKEY OLXZPDWKRNYJJZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002177; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleosides; Purine 2'-deoxyribonucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094869.txt b/BAFG/MSBNK-BAFG-CSL2311094869.txt index 537532d7ebd..1f3c1ab1120 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094869.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094869.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1ncnc2n(cnc12)C3CC(O)C(CO)O3 CH$IUPAC: InChI=1S/C10H13N5O3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(17)6(2-16)18-7/h3-7,16-17H,1-2H2,(H2,11,12,13) CH$LINK: CAS 16373-93-6 CH$LINK: INCHIKEY OLXZPDWKRNYJJZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002177; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleosides; Purine 2'-deoxyribonucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109487.txt b/BAFG/MSBNK-BAFG-CSL231109487.txt index d368cee1992..df995f05ad2 100644 --- a/BAFG/MSBNK-BAFG-CSL231109487.txt +++ b/BAFG/MSBNK-BAFG-CSL231109487.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC[P+](c1ccccc1)(c2ccccc2)c3ccccc3 CH$IUPAC: InChI=1S/C22H24P/c1-2-3-19-23(20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22/h4-18H,2-3,19H2,1H3/q+1 CH$LINK: CAS 22444-89-9 CH$LINK: INCHIKEY BEVHTMLFDWFAQF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094870.txt b/BAFG/MSBNK-BAFG-CSL2311094870.txt index 1f4176451d9..d93ef25fd2d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094870.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094870.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1ncnc2n(cnc12)C3CC(O)C(CO)O3 CH$IUPAC: InChI=1S/C10H13N5O3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(17)6(2-16)18-7/h3-7,16-17H,1-2H2,(H2,11,12,13) CH$LINK: CAS 16373-93-6 CH$LINK: INCHIKEY OLXZPDWKRNYJJZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002177; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleosides; Purine 2'-deoxyribonucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094871.txt b/BAFG/MSBNK-BAFG-CSL2311094871.txt index ebeac852211..4de358b7507 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094871.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094871.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1ncnc2n(cnc12)C3CC(O)C(CO)O3 CH$IUPAC: InChI=1S/C10H13N5O3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(17)6(2-16)18-7/h3-7,16-17H,1-2H2,(H2,11,12,13) CH$LINK: CAS 16373-93-6 CH$LINK: INCHIKEY OLXZPDWKRNYJJZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002177; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleosides; Purine 2'-deoxyribonucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094872.txt b/BAFG/MSBNK-BAFG-CSL2311094872.txt index 18eead2fcf0..91658bcc640 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094872.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094872.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1ncnc2n(cnc12)C3CC(O)C(CO)O3 CH$IUPAC: InChI=1S/C10H13N5O3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(17)6(2-16)18-7/h3-7,16-17H,1-2H2,(H2,11,12,13) CH$LINK: CAS 16373-93-6 CH$LINK: INCHIKEY OLXZPDWKRNYJJZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002177; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleosides; Purine 2'-deoxyribonucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094873.txt b/BAFG/MSBNK-BAFG-CSL2311094873.txt index 31a3c3d3d7d..fbfcb6b0661 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094873.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094873.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1ncnc2n(cnc12)C3CC(O)C(CO)O3 CH$IUPAC: InChI=1S/C10H13N5O3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(17)6(2-16)18-7/h3-7,16-17H,1-2H2,(H2,11,12,13) CH$LINK: CAS 16373-93-6 CH$LINK: INCHIKEY OLXZPDWKRNYJJZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002177; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleosides; Purine 2'-deoxyribonucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094874.txt b/BAFG/MSBNK-BAFG-CSL2311094874.txt index e485b525002..09af37d4b36 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094874.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094874.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1ncnc2n(cnc12)C3CC(O)C(CO)O3 CH$IUPAC: InChI=1S/C10H13N5O3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(17)6(2-16)18-7/h3-7,16-17H,1-2H2,(H2,11,12,13) CH$LINK: CAS 16373-93-6 CH$LINK: INCHIKEY OLXZPDWKRNYJJZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002177; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleosides; Purine 2'-deoxyribonucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094875.txt b/BAFG/MSBNK-BAFG-CSL2311094875.txt index 7a0f91f040b..f8d877ae4cf 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094875.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094875.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1ncnc2n(cnc12)C3CC(O)C(CO)O3 CH$IUPAC: InChI=1S/C10H13N5O3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(17)6(2-16)18-7/h3-7,16-17H,1-2H2,(H2,11,12,13) CH$LINK: CAS 16373-93-6 CH$LINK: INCHIKEY OLXZPDWKRNYJJZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002177; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleosides; Purine 2'-deoxyribonucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094876.txt b/BAFG/MSBNK-BAFG-CSL2311094876.txt index 613b2cb4b92..9bd2de0d3a4 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094876.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094876.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cc(C)c(c(C)c1)C(=O)[P](=O)(c2ccccc2)c3ccccc3 CH$IUPAC: InChI=1S/C22H21O2P/c1-16-14-17(2)21(18(3)15-16)22(23)25(24,19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-15H,1-3H3 CH$LINK: CAS 75980-60-8 CH$LINK: INCHIKEY VFHVQBAGLAREND-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094877.txt b/BAFG/MSBNK-BAFG-CSL2311094877.txt index 58f10e5532a..824501a99ca 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094877.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094877.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cc(C)c(c(C)c1)C(=O)[P](=O)(c2ccccc2)c3ccccc3 CH$IUPAC: InChI=1S/C22H21O2P/c1-16-14-17(2)21(18(3)15-16)22(23)25(24,19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-15H,1-3H3 CH$LINK: CAS 75980-60-8 CH$LINK: INCHIKEY VFHVQBAGLAREND-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094878.txt b/BAFG/MSBNK-BAFG-CSL2311094878.txt index f7401bc66c6..ba4e6aef0ce 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094878.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094878.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cc(C)c(c(C)c1)C(=O)[P](=O)(c2ccccc2)c3ccccc3 CH$IUPAC: InChI=1S/C22H21O2P/c1-16-14-17(2)21(18(3)15-16)22(23)25(24,19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-15H,1-3H3 CH$LINK: CAS 75980-60-8 CH$LINK: INCHIKEY VFHVQBAGLAREND-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094879.txt b/BAFG/MSBNK-BAFG-CSL2311094879.txt index 4b7df8ed139..28591694d76 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094879.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094879.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cc(C)c(c(C)c1)C(=O)[P](=O)(c2ccccc2)c3ccccc3 CH$IUPAC: InChI=1S/C22H21O2P/c1-16-14-17(2)21(18(3)15-16)22(23)25(24,19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-15H,1-3H3 CH$LINK: CAS 75980-60-8 CH$LINK: INCHIKEY VFHVQBAGLAREND-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109488.txt b/BAFG/MSBNK-BAFG-CSL231109488.txt index e482bd37d44..a0b817e17ab 100644 --- a/BAFG/MSBNK-BAFG-CSL231109488.txt +++ b/BAFG/MSBNK-BAFG-CSL231109488.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC[P+](c1ccccc1)(c2ccccc2)c3ccccc3 CH$IUPAC: InChI=1S/C22H24P/c1-2-3-19-23(20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22/h4-18H,2-3,19H2,1H3/q+1 CH$LINK: CAS 22444-89-9 CH$LINK: INCHIKEY BEVHTMLFDWFAQF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094880.txt b/BAFG/MSBNK-BAFG-CSL2311094880.txt index d7ea433d63f..2ff1f29e2c1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094880.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094880.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cc(C)c(c(C)c1)C(=O)[P](=O)(c2ccccc2)c3ccccc3 CH$IUPAC: InChI=1S/C22H21O2P/c1-16-14-17(2)21(18(3)15-16)22(23)25(24,19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-15H,1-3H3 CH$LINK: CAS 75980-60-8 CH$LINK: INCHIKEY VFHVQBAGLAREND-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094881.txt b/BAFG/MSBNK-BAFG-CSL2311094881.txt index 2a9f446204d..0ad3325b5af 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094881.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094881.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cc(C)c(c(C)c1)C(=O)[P](=O)(c2ccccc2)c3ccccc3 CH$IUPAC: InChI=1S/C22H21O2P/c1-16-14-17(2)21(18(3)15-16)22(23)25(24,19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-15H,1-3H3 CH$LINK: CAS 75980-60-8 CH$LINK: INCHIKEY VFHVQBAGLAREND-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094882.txt b/BAFG/MSBNK-BAFG-CSL2311094882.txt index 4e51b621702..7de24d4f2f2 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094882.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094882.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cc(C)c(c(C)c1)C(=O)[P](=O)(c2ccccc2)c3ccccc3 CH$IUPAC: InChI=1S/C22H21O2P/c1-16-14-17(2)21(18(3)15-16)22(23)25(24,19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-15H,1-3H3 CH$LINK: CAS 75980-60-8 CH$LINK: INCHIKEY VFHVQBAGLAREND-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094883.txt b/BAFG/MSBNK-BAFG-CSL2311094883.txt index b77ef7e8260..662f558b81b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094883.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094883.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cc(C)c(c(C)c1)C(=O)[P](=O)(c2ccccc2)c3ccccc3 CH$IUPAC: InChI=1S/C22H21O2P/c1-16-14-17(2)21(18(3)15-16)22(23)25(24,19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-15H,1-3H3 CH$LINK: CAS 75980-60-8 CH$LINK: INCHIKEY VFHVQBAGLAREND-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094884.txt b/BAFG/MSBNK-BAFG-CSL2311094884.txt index 330bf21ec5a..9935544ed61 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094884.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094884.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cc(C)c(c(C)c1)C(=O)[P](=O)(c2ccccc2)c3ccccc3 CH$IUPAC: InChI=1S/C22H21O2P/c1-16-14-17(2)21(18(3)15-16)22(23)25(24,19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-15H,1-3H3 CH$LINK: CAS 75980-60-8 CH$LINK: INCHIKEY VFHVQBAGLAREND-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094885.txt b/BAFG/MSBNK-BAFG-CSL2311094885.txt index 7f6b6294da8..596003363d0 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094885.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094885.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cc(C)c(c(C)c1)C(=O)[P](=O)(c2ccccc2)c3ccccc3 CH$IUPAC: InChI=1S/C22H21O2P/c1-16-14-17(2)21(18(3)15-16)22(23)25(24,19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-15H,1-3H3 CH$LINK: CAS 75980-60-8 CH$LINK: INCHIKEY VFHVQBAGLAREND-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094886.txt b/BAFG/MSBNK-BAFG-CSL2311094886.txt index 11df3cf4ee2..7d64d5a76c8 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094886.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094886.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cc(C)c(c(C)c1)C(=O)[P](=O)(c2ccccc2)c3ccccc3 CH$IUPAC: InChI=1S/C22H21O2P/c1-16-14-17(2)21(18(3)15-16)22(23)25(24,19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-15H,1-3H3 CH$LINK: CAS 75980-60-8 CH$LINK: INCHIKEY VFHVQBAGLAREND-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094887.txt b/BAFG/MSBNK-BAFG-CSL2311094887.txt index aafb752aa1d..bd3f9c1f5f0 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094887.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094887.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cc(C)c(c(C)c1)C(=O)[P](=O)(c2ccccc2)c3ccccc3 CH$IUPAC: InChI=1S/C22H21O2P/c1-16-14-17(2)21(18(3)15-16)22(23)25(24,19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-15H,1-3H3 CH$LINK: CAS 75980-60-8 CH$LINK: INCHIKEY VFHVQBAGLAREND-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094888.txt b/BAFG/MSBNK-BAFG-CSL2311094888.txt index f2a07d28ec2..fb775b58de7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094888.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094888.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cc(C)c(c(C)c1)C(=O)[P](=O)(c2ccccc2)c3ccccc3 CH$IUPAC: InChI=1S/C22H21O2P/c1-16-14-17(2)21(18(3)15-16)22(23)25(24,19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-15H,1-3H3 CH$LINK: CAS 75980-60-8 CH$LINK: INCHIKEY VFHVQBAGLAREND-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094889.txt b/BAFG/MSBNK-BAFG-CSL2311094889.txt index 7ec1656e385..d83961a219b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094889.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094889.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cc(C)c(c(C)c1)C(=O)[P](=O)(c2ccccc2)c3ccccc3 CH$IUPAC: InChI=1S/C22H21O2P/c1-16-14-17(2)21(18(3)15-16)22(23)25(24,19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-15H,1-3H3 CH$LINK: CAS 75980-60-8 CH$LINK: INCHIKEY VFHVQBAGLAREND-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109489.txt b/BAFG/MSBNK-BAFG-CSL231109489.txt index e16adf2bfb6..4b63571a264 100644 --- a/BAFG/MSBNK-BAFG-CSL231109489.txt +++ b/BAFG/MSBNK-BAFG-CSL231109489.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCC[N+](CCCCC)(CCCCC)CCCCC CH$IUPAC: InChI=1S/C20H44N/c1-5-9-13-17-21(18-14-10-6-2,19-15-11-7-3)20-16-12-8-4/h5-20H2,1-4H3/q+1 CH$LINK: CAS 15959-61-2 CH$LINK: INCHIKEY GJSGYPDDPQRWPK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094890.txt b/BAFG/MSBNK-BAFG-CSL2311094890.txt index 11e325f563e..33e297825e2 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094890.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094890.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cc(C)c(c(C)c1)C(=O)[P](=O)(c2ccccc2)c3ccccc3 CH$IUPAC: InChI=1S/C22H21O2P/c1-16-14-17(2)21(18(3)15-16)22(23)25(24,19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-15H,1-3H3 CH$LINK: CAS 75980-60-8 CH$LINK: INCHIKEY VFHVQBAGLAREND-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094891.txt b/BAFG/MSBNK-BAFG-CSL2311094891.txt index 3f1f991fab3..f2bd759acbb 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094891.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094891.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cc(C)c(c(C)c1)C(=O)[P](=O)(c2ccccc2)c3ccccc3 CH$IUPAC: InChI=1S/C22H21O2P/c1-16-14-17(2)21(18(3)15-16)22(23)25(24,19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-15H,1-3H3 CH$LINK: CAS 75980-60-8 CH$LINK: INCHIKEY VFHVQBAGLAREND-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094892.txt b/BAFG/MSBNK-BAFG-CSL2311094892.txt index edc4b1777f3..97ca0cdb5af 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094892.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094892.txt @@ -15,6 +15,7 @@ CH$SMILES: OC1N=C(c2ccccc2Cl)c3cc(Cl)ccc3NC1=O CH$IUPAC: InChI=1S/C15H10Cl2N2O2/c16-8-5-6-12-10(7-8)13(19-15(21)14(20)18-12)9-3-1-2-4-11(9)17/h1-7,15,21H,(H,18,20) CH$LINK: CAS 846-49-1 CH$LINK: INCHIKEY DIWRORZWFLOCLC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004097; Organic compounds; Organoheterocyclic compounds; Benzodiazepines; 1,4-benzodiazepines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094893.txt b/BAFG/MSBNK-BAFG-CSL2311094893.txt index ec487c1e1fd..f618cafc102 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094893.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094893.txt @@ -15,6 +15,7 @@ CH$SMILES: OC1N=C(c2ccccc2Cl)c3cc(Cl)ccc3NC1=O CH$IUPAC: InChI=1S/C15H10Cl2N2O2/c16-8-5-6-12-10(7-8)13(19-15(21)14(20)18-12)9-3-1-2-4-11(9)17/h1-7,15,21H,(H,18,20) CH$LINK: CAS 846-49-1 CH$LINK: INCHIKEY DIWRORZWFLOCLC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004097; Organic compounds; Organoheterocyclic compounds; Benzodiazepines; 1,4-benzodiazepines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094894.txt b/BAFG/MSBNK-BAFG-CSL2311094894.txt index 738b3e2dce8..12395c0f646 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094894.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094894.txt @@ -15,6 +15,7 @@ CH$SMILES: OC1N=C(c2ccccc2Cl)c3cc(Cl)ccc3NC1=O CH$IUPAC: InChI=1S/C15H10Cl2N2O2/c16-8-5-6-12-10(7-8)13(19-15(21)14(20)18-12)9-3-1-2-4-11(9)17/h1-7,15,21H,(H,18,20) CH$LINK: CAS 846-49-1 CH$LINK: INCHIKEY DIWRORZWFLOCLC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004097; Organic compounds; Organoheterocyclic compounds; Benzodiazepines; 1,4-benzodiazepines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094895.txt b/BAFG/MSBNK-BAFG-CSL2311094895.txt index f7a15017f64..bbb3f36b983 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094895.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094895.txt @@ -15,6 +15,7 @@ CH$SMILES: OC1N=C(c2ccccc2Cl)c3cc(Cl)ccc3NC1=O CH$IUPAC: InChI=1S/C15H10Cl2N2O2/c16-8-5-6-12-10(7-8)13(19-15(21)14(20)18-12)9-3-1-2-4-11(9)17/h1-7,15,21H,(H,18,20) CH$LINK: CAS 846-49-1 CH$LINK: INCHIKEY DIWRORZWFLOCLC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004097; Organic compounds; Organoheterocyclic compounds; Benzodiazepines; 1,4-benzodiazepines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094896.txt b/BAFG/MSBNK-BAFG-CSL2311094896.txt index 5c237141613..ad474299b9c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094896.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094896.txt @@ -15,6 +15,7 @@ CH$SMILES: OC1N=C(c2ccccc2Cl)c3cc(Cl)ccc3NC1=O CH$IUPAC: InChI=1S/C15H10Cl2N2O2/c16-8-5-6-12-10(7-8)13(19-15(21)14(20)18-12)9-3-1-2-4-11(9)17/h1-7,15,21H,(H,18,20) CH$LINK: CAS 846-49-1 CH$LINK: INCHIKEY DIWRORZWFLOCLC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004097; Organic compounds; Organoheterocyclic compounds; Benzodiazepines; 1,4-benzodiazepines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094897.txt b/BAFG/MSBNK-BAFG-CSL2311094897.txt index 5c826f6f29f..fb6060bff7c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094897.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094897.txt @@ -15,6 +15,7 @@ CH$SMILES: OC1N=C(c2ccccc2Cl)c3cc(Cl)ccc3NC1=O CH$IUPAC: InChI=1S/C15H10Cl2N2O2/c16-8-5-6-12-10(7-8)13(19-15(21)14(20)18-12)9-3-1-2-4-11(9)17/h1-7,15,21H,(H,18,20) CH$LINK: CAS 846-49-1 CH$LINK: INCHIKEY DIWRORZWFLOCLC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004097; Organic compounds; Organoheterocyclic compounds; Benzodiazepines; 1,4-benzodiazepines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094898.txt b/BAFG/MSBNK-BAFG-CSL2311094898.txt index 40eaa1e4556..a85f4bb2992 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094898.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094898.txt @@ -15,6 +15,7 @@ CH$SMILES: OC1N=C(c2ccccc2Cl)c3cc(Cl)ccc3NC1=O CH$IUPAC: InChI=1S/C15H10Cl2N2O2/c16-8-5-6-12-10(7-8)13(19-15(21)14(20)18-12)9-3-1-2-4-11(9)17/h1-7,15,21H,(H,18,20) CH$LINK: CAS 846-49-1 CH$LINK: INCHIKEY DIWRORZWFLOCLC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004097; Organic compounds; Organoheterocyclic compounds; Benzodiazepines; 1,4-benzodiazepines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094899.txt b/BAFG/MSBNK-BAFG-CSL2311094899.txt index 6d8d50e4a92..32a6c4f1846 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094899.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094899.txt @@ -15,6 +15,7 @@ CH$SMILES: OC1N=C(c2ccccc2Cl)c3cc(Cl)ccc3NC1=O CH$IUPAC: InChI=1S/C15H10Cl2N2O2/c16-8-5-6-12-10(7-8)13(19-15(21)14(20)18-12)9-3-1-2-4-11(9)17/h1-7,15,21H,(H,18,20) CH$LINK: CAS 846-49-1 CH$LINK: INCHIKEY DIWRORZWFLOCLC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004097; Organic compounds; Organoheterocyclic compounds; Benzodiazepines; 1,4-benzodiazepines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23110949.txt b/BAFG/MSBNK-BAFG-CSL23110949.txt index de7ed41a116..e95af3edb9d 100644 --- a/BAFG/MSBNK-BAFG-CSL23110949.txt +++ b/BAFG/MSBNK-BAFG-CSL23110949.txt @@ -13,6 +13,7 @@ CH$EXACT_MASS: 254.1903 CH$SMILES: CC(c1ccccc1)C(c2ccccc2)[N+](C)(C)C CH$IUPAC: InChI=1S/C18H24N/c1-15(16-11-7-5-8-12-16)18(19(2,3)4)17-13-9-6-10-14-17/h5-15,18H,1-4H3/q+1 CH$LINK: INCHIKEY UAMJPHUIMPFLOK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000253; Organic compounds; Phenylpropanoids and polyketides; Stilbenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109490.txt b/BAFG/MSBNK-BAFG-CSL231109490.txt index 0a39806f740..c79c378ceae 100644 --- a/BAFG/MSBNK-BAFG-CSL231109490.txt +++ b/BAFG/MSBNK-BAFG-CSL231109490.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCC[N+](CCCCC)(CCCCC)CCCCC CH$IUPAC: InChI=1S/C20H44N/c1-5-9-13-17-21(18-14-10-6-2,19-15-11-7-3)20-16-12-8-4/h5-20H2,1-4H3/q+1 CH$LINK: CAS 15959-61-2 CH$LINK: INCHIKEY GJSGYPDDPQRWPK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094900.txt b/BAFG/MSBNK-BAFG-CSL2311094900.txt index bf40f70a54e..467d7a25058 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094900.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094900.txt @@ -15,6 +15,7 @@ CH$SMILES: OC1N=C(c2ccccc2Cl)c3cc(Cl)ccc3NC1=O CH$IUPAC: InChI=1S/C15H10Cl2N2O2/c16-8-5-6-12-10(7-8)13(19-15(21)14(20)18-12)9-3-1-2-4-11(9)17/h1-7,15,21H,(H,18,20) CH$LINK: CAS 846-49-1 CH$LINK: INCHIKEY DIWRORZWFLOCLC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004097; Organic compounds; Organoheterocyclic compounds; Benzodiazepines; 1,4-benzodiazepines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094901.txt b/BAFG/MSBNK-BAFG-CSL2311094901.txt index ffbcb3ce810..b1a34fac949 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094901.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094901.txt @@ -15,6 +15,7 @@ CH$SMILES: Clc1ccc(C(Cn2ccnc2)OCC=C)c(Cl)c1 CH$IUPAC: InChI=1S/C14H14Cl2N2O/c1-2-7-19-14(9-18-6-5-17-10-18)12-4-3-11(15)8-13(12)16/h2-6,8,10,14H,1,7,9H2 CH$LINK: CAS 35554-44-0 CH$LINK: INCHIKEY PZBPKYOVPCNPJY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002542; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzylethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094902.txt b/BAFG/MSBNK-BAFG-CSL2311094902.txt index d1fa1578277..cac9743c0aa 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094902.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094902.txt @@ -15,6 +15,7 @@ CH$SMILES: Clc1ccc(C(Cn2ccnc2)OCC=C)c(Cl)c1 CH$IUPAC: InChI=1S/C14H14Cl2N2O/c1-2-7-19-14(9-18-6-5-17-10-18)12-4-3-11(15)8-13(12)16/h2-6,8,10,14H,1,7,9H2 CH$LINK: CAS 35554-44-0 CH$LINK: INCHIKEY PZBPKYOVPCNPJY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002542; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzylethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094903.txt b/BAFG/MSBNK-BAFG-CSL2311094903.txt index d3e00571ee9..730342447d6 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094903.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094903.txt @@ -15,6 +15,7 @@ CH$SMILES: Clc1ccc(C(Cn2ccnc2)OCC=C)c(Cl)c1 CH$IUPAC: InChI=1S/C14H14Cl2N2O/c1-2-7-19-14(9-18-6-5-17-10-18)12-4-3-11(15)8-13(12)16/h2-6,8,10,14H,1,7,9H2 CH$LINK: CAS 35554-44-0 CH$LINK: INCHIKEY PZBPKYOVPCNPJY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002542; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzylethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094904.txt b/BAFG/MSBNK-BAFG-CSL2311094904.txt index 4768608e965..703cb7eeaad 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094904.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094904.txt @@ -15,6 +15,7 @@ CH$SMILES: Clc1ccc(C(Cn2ccnc2)OCC=C)c(Cl)c1 CH$IUPAC: InChI=1S/C14H14Cl2N2O/c1-2-7-19-14(9-18-6-5-17-10-18)12-4-3-11(15)8-13(12)16/h2-6,8,10,14H,1,7,9H2 CH$LINK: CAS 35554-44-0 CH$LINK: INCHIKEY PZBPKYOVPCNPJY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002542; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzylethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094905.txt b/BAFG/MSBNK-BAFG-CSL2311094905.txt index d2659af50d4..41d367ebf2d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094905.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094905.txt @@ -15,6 +15,7 @@ CH$SMILES: Clc1ccc(C(Cn2ccnc2)OCC=C)c(Cl)c1 CH$IUPAC: InChI=1S/C14H14Cl2N2O/c1-2-7-19-14(9-18-6-5-17-10-18)12-4-3-11(15)8-13(12)16/h2-6,8,10,14H,1,7,9H2 CH$LINK: CAS 35554-44-0 CH$LINK: INCHIKEY PZBPKYOVPCNPJY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002542; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzylethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094906.txt b/BAFG/MSBNK-BAFG-CSL2311094906.txt index 13bb724ea93..11898f43fdc 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094906.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094906.txt @@ -15,6 +15,7 @@ CH$SMILES: Clc1ccc(C(Cn2ccnc2)OCC=C)c(Cl)c1 CH$IUPAC: InChI=1S/C14H14Cl2N2O/c1-2-7-19-14(9-18-6-5-17-10-18)12-4-3-11(15)8-13(12)16/h2-6,8,10,14H,1,7,9H2 CH$LINK: CAS 35554-44-0 CH$LINK: INCHIKEY PZBPKYOVPCNPJY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002542; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzylethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094907.txt b/BAFG/MSBNK-BAFG-CSL2311094907.txt index c8fb747493e..e83c5abc126 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094907.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094907.txt @@ -15,6 +15,7 @@ CH$SMILES: Clc1ccc(C(Cn2ccnc2)OCC=C)c(Cl)c1 CH$IUPAC: InChI=1S/C14H14Cl2N2O/c1-2-7-19-14(9-18-6-5-17-10-18)12-4-3-11(15)8-13(12)16/h2-6,8,10,14H,1,7,9H2 CH$LINK: CAS 35554-44-0 CH$LINK: INCHIKEY PZBPKYOVPCNPJY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002542; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzylethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094908.txt b/BAFG/MSBNK-BAFG-CSL2311094908.txt index 5c9a488ec3f..f11f14952fe 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094908.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094908.txt @@ -15,6 +15,7 @@ CH$SMILES: Clc1ccc(C(Cn2ccnc2)OCC=C)c(Cl)c1 CH$IUPAC: InChI=1S/C14H14Cl2N2O/c1-2-7-19-14(9-18-6-5-17-10-18)12-4-3-11(15)8-13(12)16/h2-6,8,10,14H,1,7,9H2 CH$LINK: CAS 35554-44-0 CH$LINK: INCHIKEY PZBPKYOVPCNPJY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002542; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzylethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094909.txt b/BAFG/MSBNK-BAFG-CSL2311094909.txt index c0f0ffe8183..3bba63138a9 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094909.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094909.txt @@ -15,6 +15,7 @@ CH$SMILES: Clc1ccc(C(Cn2ccnc2)OCC=C)c(Cl)c1 CH$IUPAC: InChI=1S/C14H14Cl2N2O/c1-2-7-19-14(9-18-6-5-17-10-18)12-4-3-11(15)8-13(12)16/h2-6,8,10,14H,1,7,9H2 CH$LINK: CAS 35554-44-0 CH$LINK: INCHIKEY PZBPKYOVPCNPJY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002542; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzylethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109491.txt b/BAFG/MSBNK-BAFG-CSL231109491.txt index e00c4dfbb97..84e5a880522 100644 --- a/BAFG/MSBNK-BAFG-CSL231109491.txt +++ b/BAFG/MSBNK-BAFG-CSL231109491.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCC[N+](CCCCC)(CCCCC)CCCCC CH$IUPAC: InChI=1S/C20H44N/c1-5-9-13-17-21(18-14-10-6-2,19-15-11-7-3)20-16-12-8-4/h5-20H2,1-4H3/q+1 CH$LINK: CAS 15959-61-2 CH$LINK: INCHIKEY GJSGYPDDPQRWPK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094910.txt b/BAFG/MSBNK-BAFG-CSL2311094910.txt index a65e09d2b8d..cbbb01dc479 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094910.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094910.txt @@ -15,6 +15,7 @@ CH$SMILES: Clc1ccc(C(Cn2ccnc2)OCC=C)c(Cl)c1 CH$IUPAC: InChI=1S/C14H14Cl2N2O/c1-2-7-19-14(9-18-6-5-17-10-18)12-4-3-11(15)8-13(12)16/h2-6,8,10,14H,1,7,9H2 CH$LINK: CAS 35554-44-0 CH$LINK: INCHIKEY PZBPKYOVPCNPJY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002542; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzylethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094911.txt b/BAFG/MSBNK-BAFG-CSL2311094911.txt index c906b788b60..da03effccda 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094911.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094911.txt @@ -15,6 +15,7 @@ CH$SMILES: Clc1ccc(C(Cn2ccnc2)OCC=C)c(Cl)c1 CH$IUPAC: InChI=1S/C14H14Cl2N2O/c1-2-7-19-14(9-18-6-5-17-10-18)12-4-3-11(15)8-13(12)16/h2-6,8,10,14H,1,7,9H2 CH$LINK: CAS 35554-44-0 CH$LINK: INCHIKEY PZBPKYOVPCNPJY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002542; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzylethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094912.txt b/BAFG/MSBNK-BAFG-CSL2311094912.txt index 115c1697487..fd5e3c06c08 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094912.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094912.txt @@ -15,6 +15,7 @@ CH$SMILES: Clc1ccc(C(Cn2ccnc2)OCC=C)c(Cl)c1 CH$IUPAC: InChI=1S/C14H14Cl2N2O/c1-2-7-19-14(9-18-6-5-17-10-18)12-4-3-11(15)8-13(12)16/h2-6,8,10,14H,1,7,9H2 CH$LINK: CAS 35554-44-0 CH$LINK: INCHIKEY PZBPKYOVPCNPJY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002542; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzylethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094913.txt b/BAFG/MSBNK-BAFG-CSL2311094913.txt index 73a777059d1..1cfddcc5fab 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094913.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094913.txt @@ -15,6 +15,7 @@ CH$SMILES: Clc1ccc(C(Cn2ccnc2)OCC=C)c(Cl)c1 CH$IUPAC: InChI=1S/C14H14Cl2N2O/c1-2-7-19-14(9-18-6-5-17-10-18)12-4-3-11(15)8-13(12)16/h2-6,8,10,14H,1,7,9H2 CH$LINK: CAS 35554-44-0 CH$LINK: INCHIKEY PZBPKYOVPCNPJY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002542; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzylethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094914.txt b/BAFG/MSBNK-BAFG-CSL2311094914.txt index 591ed937f63..e5941c10355 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094914.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094914.txt @@ -15,6 +15,7 @@ CH$SMILES: Clc1ccc(C(Cn2ccnc2)OCC=C)c(Cl)c1 CH$IUPAC: InChI=1S/C14H14Cl2N2O/c1-2-7-19-14(9-18-6-5-17-10-18)12-4-3-11(15)8-13(12)16/h2-6,8,10,14H,1,7,9H2 CH$LINK: CAS 35554-44-0 CH$LINK: INCHIKEY PZBPKYOVPCNPJY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002542; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzylethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094915.txt b/BAFG/MSBNK-BAFG-CSL2311094915.txt index f5d789579f1..6f8048e9c1b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094915.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094915.txt @@ -15,6 +15,7 @@ CH$SMILES: Clc1ccc(C(Cn2ccnc2)OCC=C)c(Cl)c1 CH$IUPAC: InChI=1S/C14H14Cl2N2O/c1-2-7-19-14(9-18-6-5-17-10-18)12-4-3-11(15)8-13(12)16/h2-6,8,10,14H,1,7,9H2 CH$LINK: CAS 35554-44-0 CH$LINK: INCHIKEY PZBPKYOVPCNPJY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002542; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzylethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094916.txt b/BAFG/MSBNK-BAFG-CSL2311094916.txt index 0cbaca9d9e1..c33ea73e438 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094916.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094916.txt @@ -15,6 +15,7 @@ CH$SMILES: Clc1ccc(C(Cn2ccnc2)OCC=C)c(Cl)c1 CH$IUPAC: InChI=1S/C14H14Cl2N2O/c1-2-7-19-14(9-18-6-5-17-10-18)12-4-3-11(15)8-13(12)16/h2-6,8,10,14H,1,7,9H2 CH$LINK: CAS 35554-44-0 CH$LINK: INCHIKEY PZBPKYOVPCNPJY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002542; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzylethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094917.txt b/BAFG/MSBNK-BAFG-CSL2311094917.txt index 723847bee1d..f995cc22281 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094917.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094917.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C(c1ccccc1)c2ccccc2 CH$IUPAC: InChI=1S/C13H10O/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H CH$LINK: CAS 119-61-9 CH$LINK: INCHIKEY RWCCWEUUXYIKHB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094918.txt b/BAFG/MSBNK-BAFG-CSL2311094918.txt index ca4f671e9a0..6fc33846162 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094918.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094918.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C(c1ccccc1)c2ccccc2 CH$IUPAC: InChI=1S/C13H10O/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H CH$LINK: CAS 119-61-9 CH$LINK: INCHIKEY RWCCWEUUXYIKHB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094919.txt b/BAFG/MSBNK-BAFG-CSL2311094919.txt index 2d7f8f29133..727fe73b974 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094919.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094919.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C(c1ccccc1)c2ccccc2 CH$IUPAC: InChI=1S/C13H10O/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H CH$LINK: CAS 119-61-9 CH$LINK: INCHIKEY RWCCWEUUXYIKHB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109492.txt b/BAFG/MSBNK-BAFG-CSL231109492.txt index 9c067cbcb58..3cda71b4650 100644 --- a/BAFG/MSBNK-BAFG-CSL231109492.txt +++ b/BAFG/MSBNK-BAFG-CSL231109492.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCC[N+](CCCCC)(CCCCC)CCCCC CH$IUPAC: InChI=1S/C20H44N/c1-5-9-13-17-21(18-14-10-6-2,19-15-11-7-3)20-16-12-8-4/h5-20H2,1-4H3/q+1 CH$LINK: CAS 15959-61-2 CH$LINK: INCHIKEY GJSGYPDDPQRWPK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094920.txt b/BAFG/MSBNK-BAFG-CSL2311094920.txt index 26228237c18..54f2eafa582 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094920.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094920.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C(c1ccccc1)c2ccccc2 CH$IUPAC: InChI=1S/C13H10O/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H CH$LINK: CAS 119-61-9 CH$LINK: INCHIKEY RWCCWEUUXYIKHB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094921.txt b/BAFG/MSBNK-BAFG-CSL2311094921.txt index 2b1ac03839a..4ce9c367d37 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094921.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094921.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C(c1ccccc1)c2ccccc2 CH$IUPAC: InChI=1S/C13H10O/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H CH$LINK: CAS 119-61-9 CH$LINK: INCHIKEY RWCCWEUUXYIKHB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094922.txt b/BAFG/MSBNK-BAFG-CSL2311094922.txt index 8d74228d0d6..5242e377038 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094922.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094922.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C(c1ccccc1)c2ccccc2 CH$IUPAC: InChI=1S/C13H10O/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H CH$LINK: CAS 119-61-9 CH$LINK: INCHIKEY RWCCWEUUXYIKHB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094923.txt b/BAFG/MSBNK-BAFG-CSL2311094923.txt index 448b74ffbfb..0efc94b89cf 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094923.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094923.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C(c1ccccc1)c2ccccc2 CH$IUPAC: InChI=1S/C13H10O/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H CH$LINK: CAS 119-61-9 CH$LINK: INCHIKEY RWCCWEUUXYIKHB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094924.txt b/BAFG/MSBNK-BAFG-CSL2311094924.txt index e836cf63e4d..46bffcf9f26 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094924.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094924.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C(c1ccccc1)c2ccccc2 CH$IUPAC: InChI=1S/C13H10O/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H CH$LINK: CAS 119-61-9 CH$LINK: INCHIKEY RWCCWEUUXYIKHB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094925.txt b/BAFG/MSBNK-BAFG-CSL2311094925.txt index 71609856aa5..9b55bb6f702 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094925.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094925.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C(c1ccccc1)c2ccccc2 CH$IUPAC: InChI=1S/C13H10O/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H CH$LINK: CAS 119-61-9 CH$LINK: INCHIKEY RWCCWEUUXYIKHB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094926.txt b/BAFG/MSBNK-BAFG-CSL2311094926.txt index 9b2070e05ae..766ab25bfe3 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094926.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094926.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C(c1ccccc1)c2ccccc2 CH$IUPAC: InChI=1S/C13H10O/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H CH$LINK: CAS 119-61-9 CH$LINK: INCHIKEY RWCCWEUUXYIKHB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094927.txt b/BAFG/MSBNK-BAFG-CSL2311094927.txt index 95d5c1ae6af..1261a992596 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094927.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094927.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C(c1ccccc1)c2ccccc2 CH$IUPAC: InChI=1S/C13H10O/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H CH$LINK: CAS 119-61-9 CH$LINK: INCHIKEY RWCCWEUUXYIKHB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094928.txt b/BAFG/MSBNK-BAFG-CSL2311094928.txt index 5141ea40326..e22cb0d989d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094928.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094928.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C(c1ccccc1)c2ccccc2 CH$IUPAC: InChI=1S/C13H10O/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H CH$LINK: CAS 119-61-9 CH$LINK: INCHIKEY RWCCWEUUXYIKHB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094929.txt b/BAFG/MSBNK-BAFG-CSL2311094929.txt index 17ec66646ae..42601201683 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094929.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094929.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C(c1ccccc1)c2ccccc2 CH$IUPAC: InChI=1S/C13H10O/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H CH$LINK: CAS 119-61-9 CH$LINK: INCHIKEY RWCCWEUUXYIKHB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109493.txt b/BAFG/MSBNK-BAFG-CSL231109493.txt index 382d6adfe1b..e3a80bed992 100644 --- a/BAFG/MSBNK-BAFG-CSL231109493.txt +++ b/BAFG/MSBNK-BAFG-CSL231109493.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCC[N+](CCCCC)(CCCCC)CCCCC CH$IUPAC: InChI=1S/C20H44N/c1-5-9-13-17-21(18-14-10-6-2,19-15-11-7-3)20-16-12-8-4/h5-20H2,1-4H3/q+1 CH$LINK: CAS 15959-61-2 CH$LINK: INCHIKEY GJSGYPDDPQRWPK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094930.txt b/BAFG/MSBNK-BAFG-CSL2311094930.txt index 7f8078818ee..3fba87977b6 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094930.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094930.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C(c1ccccc1)c2ccccc2 CH$IUPAC: InChI=1S/C13H10O/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H CH$LINK: CAS 119-61-9 CH$LINK: INCHIKEY RWCCWEUUXYIKHB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094931.txt b/BAFG/MSBNK-BAFG-CSL2311094931.txt index 4b877bfd019..8ad8a7de870 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094931.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094931.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C(c1ccccc1)c2ccccc2 CH$IUPAC: InChI=1S/C13H10O/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H CH$LINK: CAS 119-61-9 CH$LINK: INCHIKEY RWCCWEUUXYIKHB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094932.txt b/BAFG/MSBNK-BAFG-CSL2311094932.txt index 9d4428dafca..500e06c2357 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094932.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094932.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C(c1ccccc1)c2ccccc2 CH$IUPAC: InChI=1S/C13H10O/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H CH$LINK: CAS 119-61-9 CH$LINK: INCHIKEY RWCCWEUUXYIKHB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094933.txt b/BAFG/MSBNK-BAFG-CSL2311094933.txt index 58e063dc614..1c3634cd36e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094933.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094933.txt @@ -15,6 +15,7 @@ CH$SMILES: N[S](=O)(=O)c1cc2c(NC=N[S]2(=O)=O)cc1Cl CH$IUPAC: InChI=1S/C7H6ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-3H,(H,10,11)(H2,9,12,13) CH$LINK: CAS 58-94-6 CH$LINK: INCHIKEY JBMKAUGHUNFTOL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000308; Organic compounds; Organoheterocyclic compounds; Thiadiazines; Benzothiadiazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094934.txt b/BAFG/MSBNK-BAFG-CSL2311094934.txt index bb285fd5a72..55f34db9fd6 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094934.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094934.txt @@ -15,6 +15,7 @@ CH$SMILES: N[S](=O)(=O)c1cc2c(NC=N[S]2(=O)=O)cc1Cl CH$IUPAC: InChI=1S/C7H6ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-3H,(H,10,11)(H2,9,12,13) CH$LINK: CAS 58-94-6 CH$LINK: INCHIKEY JBMKAUGHUNFTOL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000308; Organic compounds; Organoheterocyclic compounds; Thiadiazines; Benzothiadiazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094935.txt b/BAFG/MSBNK-BAFG-CSL2311094935.txt index 5cfbb267298..7e8adb49e95 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094935.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094935.txt @@ -15,6 +15,7 @@ CH$SMILES: N[S](=O)(=O)c1cc2c(NC=N[S]2(=O)=O)cc1Cl CH$IUPAC: InChI=1S/C7H6ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-3H,(H,10,11)(H2,9,12,13) CH$LINK: CAS 58-94-6 CH$LINK: INCHIKEY JBMKAUGHUNFTOL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000308; Organic compounds; Organoheterocyclic compounds; Thiadiazines; Benzothiadiazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094936.txt b/BAFG/MSBNK-BAFG-CSL2311094936.txt index 6d1134e1c11..0392e244032 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094936.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094936.txt @@ -15,6 +15,7 @@ CH$SMILES: N[S](=O)(=O)c1cc2c(NC=N[S]2(=O)=O)cc1Cl CH$IUPAC: InChI=1S/C7H6ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-3H,(H,10,11)(H2,9,12,13) CH$LINK: CAS 58-94-6 CH$LINK: INCHIKEY JBMKAUGHUNFTOL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000308; Organic compounds; Organoheterocyclic compounds; Thiadiazines; Benzothiadiazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094937.txt b/BAFG/MSBNK-BAFG-CSL2311094937.txt index d51c1f11fdb..d755034d6a8 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094937.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094937.txt @@ -15,6 +15,7 @@ CH$SMILES: N[S](=O)(=O)c1cc2c(NC=N[S]2(=O)=O)cc1Cl CH$IUPAC: InChI=1S/C7H6ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-3H,(H,10,11)(H2,9,12,13) CH$LINK: CAS 58-94-6 CH$LINK: INCHIKEY JBMKAUGHUNFTOL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000308; Organic compounds; Organoheterocyclic compounds; Thiadiazines; Benzothiadiazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094938.txt b/BAFG/MSBNK-BAFG-CSL2311094938.txt index 48f4ad2675a..46059c73235 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094938.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094938.txt @@ -15,6 +15,7 @@ CH$SMILES: N[S](=O)(=O)c1cc2c(NC=N[S]2(=O)=O)cc1Cl CH$IUPAC: InChI=1S/C7H6ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-3H,(H,10,11)(H2,9,12,13) CH$LINK: CAS 58-94-6 CH$LINK: INCHIKEY JBMKAUGHUNFTOL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000308; Organic compounds; Organoheterocyclic compounds; Thiadiazines; Benzothiadiazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094939.txt b/BAFG/MSBNK-BAFG-CSL2311094939.txt index 2cddba02f73..ad1277f374e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094939.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094939.txt @@ -15,6 +15,7 @@ CH$SMILES: N[S](=O)(=O)c1cc2c(NC=N[S]2(=O)=O)cc1Cl CH$IUPAC: InChI=1S/C7H6ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-3H,(H,10,11)(H2,9,12,13) CH$LINK: CAS 58-94-6 CH$LINK: INCHIKEY JBMKAUGHUNFTOL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000308; Organic compounds; Organoheterocyclic compounds; Thiadiazines; Benzothiadiazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109494.txt b/BAFG/MSBNK-BAFG-CSL231109494.txt index 8764539bf9e..d8593f82b02 100644 --- a/BAFG/MSBNK-BAFG-CSL231109494.txt +++ b/BAFG/MSBNK-BAFG-CSL231109494.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCC[N+](CCCCC)(CCCCC)CCCCC CH$IUPAC: InChI=1S/C20H44N/c1-5-9-13-17-21(18-14-10-6-2,19-15-11-7-3)20-16-12-8-4/h5-20H2,1-4H3/q+1 CH$LINK: CAS 15959-61-2 CH$LINK: INCHIKEY GJSGYPDDPQRWPK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094940.txt b/BAFG/MSBNK-BAFG-CSL2311094940.txt index fb68632ff67..4efd89e364d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094940.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094940.txt @@ -15,6 +15,7 @@ CH$SMILES: N[S](=O)(=O)c1cc2c(NC=N[S]2(=O)=O)cc1Cl CH$IUPAC: InChI=1S/C7H6ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-3H,(H,10,11)(H2,9,12,13) CH$LINK: CAS 58-94-6 CH$LINK: INCHIKEY JBMKAUGHUNFTOL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000308; Organic compounds; Organoheterocyclic compounds; Thiadiazines; Benzothiadiazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094941.txt b/BAFG/MSBNK-BAFG-CSL2311094941.txt index 9f24ffbd59b..eef527daf2d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094941.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094941.txt @@ -15,6 +15,7 @@ CH$SMILES: N[S](=O)(=O)c1cc2c(NC=N[S]2(=O)=O)cc1Cl CH$IUPAC: InChI=1S/C7H6ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-3H,(H,10,11)(H2,9,12,13) CH$LINK: CAS 58-94-6 CH$LINK: INCHIKEY JBMKAUGHUNFTOL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000308; Organic compounds; Organoheterocyclic compounds; Thiadiazines; Benzothiadiazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094942.txt b/BAFG/MSBNK-BAFG-CSL2311094942.txt index 3782d3c4826..b063d662efa 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094942.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094942.txt @@ -15,6 +15,7 @@ CH$SMILES: N[S](=O)(=O)c1cc2c(NC=N[S]2(=O)=O)cc1Cl CH$IUPAC: InChI=1S/C7H6ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-3H,(H,10,11)(H2,9,12,13) CH$LINK: CAS 58-94-6 CH$LINK: INCHIKEY JBMKAUGHUNFTOL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000308; Organic compounds; Organoheterocyclic compounds; Thiadiazines; Benzothiadiazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094943.txt b/BAFG/MSBNK-BAFG-CSL2311094943.txt index 670632850c3..6553945cb0d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094943.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094943.txt @@ -15,6 +15,7 @@ CH$SMILES: N[S](=O)(=O)c1cc2c(NC=N[S]2(=O)=O)cc1Cl CH$IUPAC: InChI=1S/C7H6ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-3H,(H,10,11)(H2,9,12,13) CH$LINK: CAS 58-94-6 CH$LINK: INCHIKEY JBMKAUGHUNFTOL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000308; Organic compounds; Organoheterocyclic compounds; Thiadiazines; Benzothiadiazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094944.txt b/BAFG/MSBNK-BAFG-CSL2311094944.txt index d5454f563cd..99952044acf 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094944.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094944.txt @@ -15,6 +15,7 @@ CH$SMILES: N[S](=O)(=O)c1cc2c(NC=N[S]2(=O)=O)cc1Cl CH$IUPAC: InChI=1S/C7H6ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-3H,(H,10,11)(H2,9,12,13) CH$LINK: CAS 58-94-6 CH$LINK: INCHIKEY JBMKAUGHUNFTOL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000308; Organic compounds; Organoheterocyclic compounds; Thiadiazines; Benzothiadiazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094945.txt b/BAFG/MSBNK-BAFG-CSL2311094945.txt index 6bf0cc6a914..366513194c3 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094945.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094945.txt @@ -15,6 +15,7 @@ CH$SMILES: N[S](=O)(=O)c1cc2c(NC=N[S]2(=O)=O)cc1Cl CH$IUPAC: InChI=1S/C7H6ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-3H,(H,10,11)(H2,9,12,13) CH$LINK: CAS 58-94-6 CH$LINK: INCHIKEY JBMKAUGHUNFTOL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000308; Organic compounds; Organoheterocyclic compounds; Thiadiazines; Benzothiadiazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094946.txt b/BAFG/MSBNK-BAFG-CSL2311094946.txt index 3afd4d59833..b2ee197e5c1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094946.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094946.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1cc(ccc1O)C2=C(O)C(=O)c3c(O)cc(O)cc3O2 CH$IUPAC: InChI=1S/C16H12O7/c1-22-11-4-7(2-3-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3 CH$LINK: CAS 480-19-3 CH$LINK: INCHIKEY IZQSVPBOUDKVDZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001615; Organic compounds; Phenylpropanoids and polyketides; Flavonoids; Flavones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094947.txt b/BAFG/MSBNK-BAFG-CSL2311094947.txt index c09a2ac5321..f0139e017a0 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094947.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094947.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1cc(ccc1O)C2=C(O)C(=O)c3c(O)cc(O)cc3O2 CH$IUPAC: InChI=1S/C16H12O7/c1-22-11-4-7(2-3-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3 CH$LINK: CAS 480-19-3 CH$LINK: INCHIKEY IZQSVPBOUDKVDZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001615; Organic compounds; Phenylpropanoids and polyketides; Flavonoids; Flavones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094948.txt b/BAFG/MSBNK-BAFG-CSL2311094948.txt index 9cb0100e0e6..15106b71c35 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094948.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094948.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1cc(ccc1O)C2=C(O)C(=O)c3c(O)cc(O)cc3O2 CH$IUPAC: InChI=1S/C16H12O7/c1-22-11-4-7(2-3-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3 CH$LINK: CAS 480-19-3 CH$LINK: INCHIKEY IZQSVPBOUDKVDZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001615; Organic compounds; Phenylpropanoids and polyketides; Flavonoids; Flavones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094949.txt b/BAFG/MSBNK-BAFG-CSL2311094949.txt index eb6d5ebe679..f3fa91e6fd8 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094949.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094949.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1cc(ccc1O)C2=C(O)C(=O)c3c(O)cc(O)cc3O2 CH$IUPAC: InChI=1S/C16H12O7/c1-22-11-4-7(2-3-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3 CH$LINK: CAS 480-19-3 CH$LINK: INCHIKEY IZQSVPBOUDKVDZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001615; Organic compounds; Phenylpropanoids and polyketides; Flavonoids; Flavones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109495.txt b/BAFG/MSBNK-BAFG-CSL231109495.txt index ce146d3c2c1..483d5ff3820 100644 --- a/BAFG/MSBNK-BAFG-CSL231109495.txt +++ b/BAFG/MSBNK-BAFG-CSL231109495.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCC[N+](CCCCC)(CCCCC)CCCCC CH$IUPAC: InChI=1S/C20H44N/c1-5-9-13-17-21(18-14-10-6-2,19-15-11-7-3)20-16-12-8-4/h5-20H2,1-4H3/q+1 CH$LINK: CAS 15959-61-2 CH$LINK: INCHIKEY GJSGYPDDPQRWPK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094950.txt b/BAFG/MSBNK-BAFG-CSL2311094950.txt index efb65ab7aad..649d692a7ec 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094950.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094950.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1cc(ccc1O)C2=C(O)C(=O)c3c(O)cc(O)cc3O2 CH$IUPAC: InChI=1S/C16H12O7/c1-22-11-4-7(2-3-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3 CH$LINK: CAS 480-19-3 CH$LINK: INCHIKEY IZQSVPBOUDKVDZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001615; Organic compounds; Phenylpropanoids and polyketides; Flavonoids; Flavones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094951.txt b/BAFG/MSBNK-BAFG-CSL2311094951.txt index a14d5dce45f..bedd914dc52 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094951.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094951.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1cc(ccc1O)C2=C(O)C(=O)c3c(O)cc(O)cc3O2 CH$IUPAC: InChI=1S/C16H12O7/c1-22-11-4-7(2-3-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3 CH$LINK: CAS 480-19-3 CH$LINK: INCHIKEY IZQSVPBOUDKVDZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001615; Organic compounds; Phenylpropanoids and polyketides; Flavonoids; Flavones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094952.txt b/BAFG/MSBNK-BAFG-CSL2311094952.txt index 3e8b8501b70..0b3e809df94 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094952.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094952.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1cc(ccc1O)C2=C(O)C(=O)c3c(O)cc(O)cc3O2 CH$IUPAC: InChI=1S/C16H12O7/c1-22-11-4-7(2-3-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3 CH$LINK: CAS 480-19-3 CH$LINK: INCHIKEY IZQSVPBOUDKVDZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001615; Organic compounds; Phenylpropanoids and polyketides; Flavonoids; Flavones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094953.txt b/BAFG/MSBNK-BAFG-CSL2311094953.txt index cd50a9762e1..f5dd2d2ba43 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094953.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094953.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1cc(ccc1O)C2=C(O)C(=O)c3c(O)cc(O)cc3O2 CH$IUPAC: InChI=1S/C16H12O7/c1-22-11-4-7(2-3-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3 CH$LINK: CAS 480-19-3 CH$LINK: INCHIKEY IZQSVPBOUDKVDZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001615; Organic compounds; Phenylpropanoids and polyketides; Flavonoids; Flavones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094954.txt b/BAFG/MSBNK-BAFG-CSL2311094954.txt index f27bf955079..d0e0332385d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094954.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094954.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1cc(ccc1O)C2=C(O)C(=O)c3c(O)cc(O)cc3O2 CH$IUPAC: InChI=1S/C16H12O7/c1-22-11-4-7(2-3-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3 CH$LINK: CAS 480-19-3 CH$LINK: INCHIKEY IZQSVPBOUDKVDZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001615; Organic compounds; Phenylpropanoids and polyketides; Flavonoids; Flavones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094955.txt b/BAFG/MSBNK-BAFG-CSL2311094955.txt index 2c84de28d2f..0c7feddf8e0 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094955.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094955.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1cc(ccc1O)C2=C(O)C(=O)c3c(O)cc(O)cc3O2 CH$IUPAC: InChI=1S/C16H12O7/c1-22-11-4-7(2-3-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3 CH$LINK: CAS 480-19-3 CH$LINK: INCHIKEY IZQSVPBOUDKVDZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001615; Organic compounds; Phenylpropanoids and polyketides; Flavonoids; Flavones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094956.txt b/BAFG/MSBNK-BAFG-CSL2311094956.txt index 15cda2ff902..b8a0cd94637 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094956.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094956.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1cc(ccc1O)C2=C(O)C(=O)c3c(O)cc(O)cc3O2 CH$IUPAC: InChI=1S/C16H12O7/c1-22-11-4-7(2-3-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3 CH$LINK: CAS 480-19-3 CH$LINK: INCHIKEY IZQSVPBOUDKVDZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001615; Organic compounds; Phenylpropanoids and polyketides; Flavonoids; Flavones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094957.txt b/BAFG/MSBNK-BAFG-CSL2311094957.txt index c33cf6000fa..6e3e72942bf 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094957.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094957.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1cc(ccc1O)C2=C(O)C(=O)c3c(O)cc(O)cc3O2 CH$IUPAC: InChI=1S/C16H12O7/c1-22-11-4-7(2-3-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3 CH$LINK: CAS 480-19-3 CH$LINK: INCHIKEY IZQSVPBOUDKVDZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001615; Organic compounds; Phenylpropanoids and polyketides; Flavonoids; Flavones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094958.txt b/BAFG/MSBNK-BAFG-CSL2311094958.txt index 7fa8769d53f..cf72125523f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094958.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094958.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC[C@@H]1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O) CH$IUPAC: InChI=1S/C25H34O6/c1-4-5-21-30-20-11-17-16-7-6-14-10-15(27)8-9-23(14,2)22(16)18(28)12-24(17,3)25(20,31-21)19(29)13-26/h8-10,16-18,20-22,26,28H,4-7,11-13H2,1-3H3/t16-,17-,18-,20+,21+,22+,23-,24-,25+/m0/s1 CH$LINK: CAS 51333-22-3 CH$LINK: INCHIKEY VOVIALXJUBGFJZ-VXKMTNQYSA-N +CH$LINK: ChemOnt CHEMONTID:0001295; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Hydroxysteroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094959.txt b/BAFG/MSBNK-BAFG-CSL2311094959.txt index fa204e05dc3..2265efa2497 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094959.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094959.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC[C@@H]1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O) CH$IUPAC: InChI=1S/C25H34O6/c1-4-5-21-30-20-11-17-16-7-6-14-10-15(27)8-9-23(14,2)22(16)18(28)12-24(17,3)25(20,31-21)19(29)13-26/h8-10,16-18,20-22,26,28H,4-7,11-13H2,1-3H3/t16-,17-,18-,20+,21+,22+,23-,24-,25+/m0/s1 CH$LINK: CAS 51333-22-3 CH$LINK: INCHIKEY VOVIALXJUBGFJZ-VXKMTNQYSA-N +CH$LINK: ChemOnt CHEMONTID:0001295; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Hydroxysteroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109496.txt b/BAFG/MSBNK-BAFG-CSL231109496.txt index 4e8b41a95ce..7818326715a 100644 --- a/BAFG/MSBNK-BAFG-CSL231109496.txt +++ b/BAFG/MSBNK-BAFG-CSL231109496.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCC[N+](CCCCC)(CCCCC)CCCCC CH$IUPAC: InChI=1S/C20H44N/c1-5-9-13-17-21(18-14-10-6-2,19-15-11-7-3)20-16-12-8-4/h5-20H2,1-4H3/q+1 CH$LINK: CAS 15959-61-2 CH$LINK: INCHIKEY GJSGYPDDPQRWPK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094960.txt b/BAFG/MSBNK-BAFG-CSL2311094960.txt index c827663a80d..8b1ccaff8b1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094960.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094960.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC[C@@H]1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O) CH$IUPAC: InChI=1S/C25H34O6/c1-4-5-21-30-20-11-17-16-7-6-14-10-15(27)8-9-23(14,2)22(16)18(28)12-24(17,3)25(20,31-21)19(29)13-26/h8-10,16-18,20-22,26,28H,4-7,11-13H2,1-3H3/t16-,17-,18-,20+,21+,22+,23-,24-,25+/m0/s1 CH$LINK: CAS 51333-22-3 CH$LINK: INCHIKEY VOVIALXJUBGFJZ-VXKMTNQYSA-N +CH$LINK: ChemOnt CHEMONTID:0001295; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Hydroxysteroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094961.txt b/BAFG/MSBNK-BAFG-CSL2311094961.txt index ac781a68653..0b3325b7152 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094961.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094961.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC[C@@H]1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O) CH$IUPAC: InChI=1S/C25H34O6/c1-4-5-21-30-20-11-17-16-7-6-14-10-15(27)8-9-23(14,2)22(16)18(28)12-24(17,3)25(20,31-21)19(29)13-26/h8-10,16-18,20-22,26,28H,4-7,11-13H2,1-3H3/t16-,17-,18-,20+,21+,22+,23-,24-,25+/m0/s1 CH$LINK: CAS 51333-22-3 CH$LINK: INCHIKEY VOVIALXJUBGFJZ-VXKMTNQYSA-N +CH$LINK: ChemOnt CHEMONTID:0001295; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Hydroxysteroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094962.txt b/BAFG/MSBNK-BAFG-CSL2311094962.txt index 573c7d72b2b..5ff47a3f664 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094962.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094962.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC[C@@H]1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O) CH$IUPAC: InChI=1S/C25H34O6/c1-4-5-21-30-20-11-17-16-7-6-14-10-15(27)8-9-23(14,2)22(16)18(28)12-24(17,3)25(20,31-21)19(29)13-26/h8-10,16-18,20-22,26,28H,4-7,11-13H2,1-3H3/t16-,17-,18-,20+,21+,22+,23-,24-,25+/m0/s1 CH$LINK: CAS 51333-22-3 CH$LINK: INCHIKEY VOVIALXJUBGFJZ-VXKMTNQYSA-N +CH$LINK: ChemOnt CHEMONTID:0001295; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Hydroxysteroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094963.txt b/BAFG/MSBNK-BAFG-CSL2311094963.txt index cf51adbea42..41f142b4685 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094963.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094963.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC[C@@H]1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O) CH$IUPAC: InChI=1S/C25H34O6/c1-4-5-21-30-20-11-17-16-7-6-14-10-15(27)8-9-23(14,2)22(16)18(28)12-24(17,3)25(20,31-21)19(29)13-26/h8-10,16-18,20-22,26,28H,4-7,11-13H2,1-3H3/t16-,17-,18-,20+,21+,22+,23-,24-,25+/m0/s1 CH$LINK: CAS 51333-22-3 CH$LINK: INCHIKEY VOVIALXJUBGFJZ-VXKMTNQYSA-N +CH$LINK: ChemOnt CHEMONTID:0001295; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Hydroxysteroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094964.txt b/BAFG/MSBNK-BAFG-CSL2311094964.txt index a505cbcf5a5..b6de18aa615 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094964.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094964.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC[C@@H]1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O) CH$IUPAC: InChI=1S/C25H34O6/c1-4-5-21-30-20-11-17-16-7-6-14-10-15(27)8-9-23(14,2)22(16)18(28)12-24(17,3)25(20,31-21)19(29)13-26/h8-10,16-18,20-22,26,28H,4-7,11-13H2,1-3H3/t16-,17-,18-,20+,21+,22+,23-,24-,25+/m0/s1 CH$LINK: CAS 51333-22-3 CH$LINK: INCHIKEY VOVIALXJUBGFJZ-VXKMTNQYSA-N +CH$LINK: ChemOnt CHEMONTID:0001295; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Hydroxysteroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094965.txt b/BAFG/MSBNK-BAFG-CSL2311094965.txt index 6afd5c63db9..b5faf1f4517 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094965.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094965.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC[C@@H]1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O) CH$IUPAC: InChI=1S/C25H34O6/c1-4-5-21-30-20-11-17-16-7-6-14-10-15(27)8-9-23(14,2)22(16)18(28)12-24(17,3)25(20,31-21)19(29)13-26/h8-10,16-18,20-22,26,28H,4-7,11-13H2,1-3H3/t16-,17-,18-,20+,21+,22+,23-,24-,25+/m0/s1 CH$LINK: CAS 51333-22-3 CH$LINK: INCHIKEY VOVIALXJUBGFJZ-VXKMTNQYSA-N +CH$LINK: ChemOnt CHEMONTID:0001295; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Hydroxysteroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094966.txt b/BAFG/MSBNK-BAFG-CSL2311094966.txt index 775f60f4df6..9ac970653cf 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094966.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094966.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC[C@@H]1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O) CH$IUPAC: InChI=1S/C25H34O6/c1-4-5-21-30-20-11-17-16-7-6-14-10-15(27)8-9-23(14,2)22(16)18(28)12-24(17,3)25(20,31-21)19(29)13-26/h8-10,16-18,20-22,26,28H,4-7,11-13H2,1-3H3/t16-,17-,18-,20+,21+,22+,23-,24-,25+/m0/s1 CH$LINK: CAS 51333-22-3 CH$LINK: INCHIKEY VOVIALXJUBGFJZ-VXKMTNQYSA-N +CH$LINK: ChemOnt CHEMONTID:0001295; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Hydroxysteroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094967.txt b/BAFG/MSBNK-BAFG-CSL2311094967.txt index e8fa154c48d..f79007ffdcb 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094967.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094967.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC[C@@H]1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O) CH$IUPAC: InChI=1S/C25H34O6/c1-4-5-21-30-20-11-17-16-7-6-14-10-15(27)8-9-23(14,2)22(16)18(28)12-24(17,3)25(20,31-21)19(29)13-26/h8-10,16-18,20-22,26,28H,4-7,11-13H2,1-3H3/t16-,17-,18-,20+,21+,22+,23-,24-,25+/m0/s1 CH$LINK: CAS 51333-22-3 CH$LINK: INCHIKEY VOVIALXJUBGFJZ-VXKMTNQYSA-N +CH$LINK: ChemOnt CHEMONTID:0001295; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Hydroxysteroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094968.txt b/BAFG/MSBNK-BAFG-CSL2311094968.txt index f81a93070db..3744402eb13 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094968.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094968.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC[C@@H]1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O) CH$IUPAC: InChI=1S/C25H34O6/c1-4-5-21-30-20-11-17-16-7-6-14-10-15(27)8-9-23(14,2)22(16)18(28)12-24(17,3)25(20,31-21)19(29)13-26/h8-10,16-18,20-22,26,28H,4-7,11-13H2,1-3H3/t16-,17-,18-,20+,21+,22+,23-,24-,25+/m0/s1 CH$LINK: CAS 51333-22-3 CH$LINK: INCHIKEY VOVIALXJUBGFJZ-VXKMTNQYSA-N +CH$LINK: ChemOnt CHEMONTID:0001295; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Hydroxysteroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094969.txt b/BAFG/MSBNK-BAFG-CSL2311094969.txt index be5ce33a67d..dce6ba2b1bc 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094969.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094969.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC[C@@H]1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O) CH$IUPAC: InChI=1S/C25H34O6/c1-4-5-21-30-20-11-17-16-7-6-14-10-15(27)8-9-23(14,2)22(16)18(28)12-24(17,3)25(20,31-21)19(29)13-26/h8-10,16-18,20-22,26,28H,4-7,11-13H2,1-3H3/t16-,17-,18-,20+,21+,22+,23-,24-,25+/m0/s1 CH$LINK: CAS 51333-22-3 CH$LINK: INCHIKEY VOVIALXJUBGFJZ-VXKMTNQYSA-N +CH$LINK: ChemOnt CHEMONTID:0001295; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Hydroxysteroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109497.txt b/BAFG/MSBNK-BAFG-CSL231109497.txt index b7606eb40b9..ca508ef0fbd 100644 --- a/BAFG/MSBNK-BAFG-CSL231109497.txt +++ b/BAFG/MSBNK-BAFG-CSL231109497.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCC[N+](CCCCC)(CCCCC)CCCCC CH$IUPAC: InChI=1S/C20H44N/c1-5-9-13-17-21(18-14-10-6-2,19-15-11-7-3)20-16-12-8-4/h5-20H2,1-4H3/q+1 CH$LINK: CAS 15959-61-2 CH$LINK: INCHIKEY GJSGYPDDPQRWPK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094970.txt b/BAFG/MSBNK-BAFG-CSL2311094970.txt index 63750f0445f..8124e049e4e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094970.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094970.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC[C@@H]1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O) CH$IUPAC: InChI=1S/C25H34O6/c1-4-5-21-30-20-11-17-16-7-6-14-10-15(27)8-9-23(14,2)22(16)18(28)12-24(17,3)25(20,31-21)19(29)13-26/h8-10,16-18,20-22,26,28H,4-7,11-13H2,1-3H3/t16-,17-,18-,20+,21+,22+,23-,24-,25+/m0/s1 CH$LINK: CAS 51333-22-3 CH$LINK: INCHIKEY VOVIALXJUBGFJZ-VXKMTNQYSA-N +CH$LINK: ChemOnt CHEMONTID:0001295; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Hydroxysteroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094971.txt b/BAFG/MSBNK-BAFG-CSL2311094971.txt index f23eed7abff..a374c6dd9fa 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094971.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094971.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC[C@@H]1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O) CH$IUPAC: InChI=1S/C25H34O6/c1-4-5-21-30-20-11-17-16-7-6-14-10-15(27)8-9-23(14,2)22(16)18(28)12-24(17,3)25(20,31-21)19(29)13-26/h8-10,16-18,20-22,26,28H,4-7,11-13H2,1-3H3/t16-,17-,18-,20+,21+,22+,23-,24-,25+/m0/s1 CH$LINK: CAS 51333-22-3 CH$LINK: INCHIKEY VOVIALXJUBGFJZ-VXKMTNQYSA-N +CH$LINK: ChemOnt CHEMONTID:0001295; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Hydroxysteroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094972.txt b/BAFG/MSBNK-BAFG-CSL2311094972.txt index b8365090c41..07f5cb517e1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094972.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094972.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC[C@@H]1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O) CH$IUPAC: InChI=1S/C25H34O6/c1-4-5-21-30-20-11-17-16-7-6-14-10-15(27)8-9-23(14,2)22(16)18(28)12-24(17,3)25(20,31-21)19(29)13-26/h8-10,16-18,20-22,26,28H,4-7,11-13H2,1-3H3/t16-,17-,18-,20+,21+,22+,23-,24-,25+/m0/s1 CH$LINK: CAS 51333-22-3 CH$LINK: INCHIKEY VOVIALXJUBGFJZ-VXKMTNQYSA-N +CH$LINK: ChemOnt CHEMONTID:0001295; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Hydroxysteroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094973.txt b/BAFG/MSBNK-BAFG-CSL2311094973.txt index c714a31cf91..97af809126e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094973.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094973.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC[C@@H]1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O) CH$IUPAC: InChI=1S/C25H34O6/c1-4-5-21-30-20-11-17-16-7-6-14-10-15(27)8-9-23(14,2)22(16)18(28)12-24(17,3)25(20,31-21)19(29)13-26/h8-10,16-18,20-22,26,28H,4-7,11-13H2,1-3H3/t16-,17-,18-,20+,21+,22+,23-,24-,25+/m0/s1 CH$LINK: CAS 51333-22-3 CH$LINK: INCHIKEY VOVIALXJUBGFJZ-VXKMTNQYSA-N +CH$LINK: ChemOnt CHEMONTID:0001295; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Hydroxysteroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094974.txt b/BAFG/MSBNK-BAFG-CSL2311094974.txt index df515c6b80b..89a7a3117ff 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094974.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094974.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)NCCOc1ccc(Oc2ccccc2)cc1 CH$IUPAC: InChI=1S/C17H19NO4/c1-2-20-17(19)18-12-13-21-14-8-10-16(11-9-14)22-15-6-4-3-5-7-15/h3-11H,2,12-13H2,1H3,(H,18,19) CH$LINK: CAS 72490-01-8 CH$LINK: INCHIKEY HJUFTIJOISQSKQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004155; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094975.txt b/BAFG/MSBNK-BAFG-CSL2311094975.txt index 747df00cab5..3dd0846547e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094975.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094975.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)NCCOc1ccc(Oc2ccccc2)cc1 CH$IUPAC: InChI=1S/C17H19NO4/c1-2-20-17(19)18-12-13-21-14-8-10-16(11-9-14)22-15-6-4-3-5-7-15/h3-11H,2,12-13H2,1H3,(H,18,19) CH$LINK: CAS 72490-01-8 CH$LINK: INCHIKEY HJUFTIJOISQSKQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004155; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094976.txt b/BAFG/MSBNK-BAFG-CSL2311094976.txt index 0bf1653214c..53eb4c0e520 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094976.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094976.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)NCCOc1ccc(Oc2ccccc2)cc1 CH$IUPAC: InChI=1S/C17H19NO4/c1-2-20-17(19)18-12-13-21-14-8-10-16(11-9-14)22-15-6-4-3-5-7-15/h3-11H,2,12-13H2,1H3,(H,18,19) CH$LINK: CAS 72490-01-8 CH$LINK: INCHIKEY HJUFTIJOISQSKQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004155; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094977.txt b/BAFG/MSBNK-BAFG-CSL2311094977.txt index 1a534eefca0..bbba81b0b9e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094977.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094977.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)NCCOc1ccc(Oc2ccccc2)cc1 CH$IUPAC: InChI=1S/C17H19NO4/c1-2-20-17(19)18-12-13-21-14-8-10-16(11-9-14)22-15-6-4-3-5-7-15/h3-11H,2,12-13H2,1H3,(H,18,19) CH$LINK: CAS 72490-01-8 CH$LINK: INCHIKEY HJUFTIJOISQSKQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004155; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094978.txt b/BAFG/MSBNK-BAFG-CSL2311094978.txt index 94b232db7c3..55684450077 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094978.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094978.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)NCCOc1ccc(Oc2ccccc2)cc1 CH$IUPAC: InChI=1S/C17H19NO4/c1-2-20-17(19)18-12-13-21-14-8-10-16(11-9-14)22-15-6-4-3-5-7-15/h3-11H,2,12-13H2,1H3,(H,18,19) CH$LINK: CAS 72490-01-8 CH$LINK: INCHIKEY HJUFTIJOISQSKQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004155; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094979.txt b/BAFG/MSBNK-BAFG-CSL2311094979.txt index 75c57154d8c..9df95911bb6 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094979.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094979.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)NCCOc1ccc(Oc2ccccc2)cc1 CH$IUPAC: InChI=1S/C17H19NO4/c1-2-20-17(19)18-12-13-21-14-8-10-16(11-9-14)22-15-6-4-3-5-7-15/h3-11H,2,12-13H2,1H3,(H,18,19) CH$LINK: CAS 72490-01-8 CH$LINK: INCHIKEY HJUFTIJOISQSKQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004155; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109498.txt b/BAFG/MSBNK-BAFG-CSL231109498.txt index 6844d0f70c7..e53d6daa94b 100644 --- a/BAFG/MSBNK-BAFG-CSL231109498.txt +++ b/BAFG/MSBNK-BAFG-CSL231109498.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCC[N+](CCCCC)(CCCCC)CCCCC CH$IUPAC: InChI=1S/C20H44N/c1-5-9-13-17-21(18-14-10-6-2,19-15-11-7-3)20-16-12-8-4/h5-20H2,1-4H3/q+1 CH$LINK: CAS 15959-61-2 CH$LINK: INCHIKEY GJSGYPDDPQRWPK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094980.txt b/BAFG/MSBNK-BAFG-CSL2311094980.txt index c4778ff0775..79449aba33b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094980.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094980.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)NCCOc1ccc(Oc2ccccc2)cc1 CH$IUPAC: InChI=1S/C17H19NO4/c1-2-20-17(19)18-12-13-21-14-8-10-16(11-9-14)22-15-6-4-3-5-7-15/h3-11H,2,12-13H2,1H3,(H,18,19) CH$LINK: CAS 72490-01-8 CH$LINK: INCHIKEY HJUFTIJOISQSKQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004155; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094981.txt b/BAFG/MSBNK-BAFG-CSL2311094981.txt index 4df98a20f12..69e951a94b1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094981.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094981.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)NCCOc1ccc(Oc2ccccc2)cc1 CH$IUPAC: InChI=1S/C17H19NO4/c1-2-20-17(19)18-12-13-21-14-8-10-16(11-9-14)22-15-6-4-3-5-7-15/h3-11H,2,12-13H2,1H3,(H,18,19) CH$LINK: CAS 72490-01-8 CH$LINK: INCHIKEY HJUFTIJOISQSKQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004155; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094982.txt b/BAFG/MSBNK-BAFG-CSL2311094982.txt index c1de6e289e4..0835bf192fd 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094982.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094982.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)NCCOc1ccc(Oc2ccccc2)cc1 CH$IUPAC: InChI=1S/C17H19NO4/c1-2-20-17(19)18-12-13-21-14-8-10-16(11-9-14)22-15-6-4-3-5-7-15/h3-11H,2,12-13H2,1H3,(H,18,19) CH$LINK: CAS 72490-01-8 CH$LINK: INCHIKEY HJUFTIJOISQSKQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004155; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094983.txt b/BAFG/MSBNK-BAFG-CSL2311094983.txt index 13e0e537af7..9138eab665f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094983.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094983.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)NCCOc1ccc(Oc2ccccc2)cc1 CH$IUPAC: InChI=1S/C17H19NO4/c1-2-20-17(19)18-12-13-21-14-8-10-16(11-9-14)22-15-6-4-3-5-7-15/h3-11H,2,12-13H2,1H3,(H,18,19) CH$LINK: CAS 72490-01-8 CH$LINK: INCHIKEY HJUFTIJOISQSKQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004155; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094984.txt b/BAFG/MSBNK-BAFG-CSL2311094984.txt index 6473fc19e27..e94e7abceeb 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094984.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094984.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)NCCOc1ccc(Oc2ccccc2)cc1 CH$IUPAC: InChI=1S/C17H19NO4/c1-2-20-17(19)18-12-13-21-14-8-10-16(11-9-14)22-15-6-4-3-5-7-15/h3-11H,2,12-13H2,1H3,(H,18,19) CH$LINK: CAS 72490-01-8 CH$LINK: INCHIKEY HJUFTIJOISQSKQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004155; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094985.txt b/BAFG/MSBNK-BAFG-CSL2311094985.txt index 954e7b6e4a8..42435200b3d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094985.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094985.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)NCCOc1ccc(Oc2ccccc2)cc1 CH$IUPAC: InChI=1S/C17H19NO4/c1-2-20-17(19)18-12-13-21-14-8-10-16(11-9-14)22-15-6-4-3-5-7-15/h3-11H,2,12-13H2,1H3,(H,18,19) CH$LINK: CAS 72490-01-8 CH$LINK: INCHIKEY HJUFTIJOISQSKQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004155; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094986.txt b/BAFG/MSBNK-BAFG-CSL2311094986.txt index 4a2f1e376a2..63d9b3a7b86 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094986.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094986.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)NCCOc1ccc(Oc2ccccc2)cc1 CH$IUPAC: InChI=1S/C17H19NO4/c1-2-20-17(19)18-12-13-21-14-8-10-16(11-9-14)22-15-6-4-3-5-7-15/h3-11H,2,12-13H2,1H3,(H,18,19) CH$LINK: CAS 72490-01-8 CH$LINK: INCHIKEY HJUFTIJOISQSKQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004155; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094987.txt b/BAFG/MSBNK-BAFG-CSL2311094987.txt index bfdfe2fdee3..be0f957d9e3 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094987.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094987.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)NCCOc1ccc(Oc2ccccc2)cc1 CH$IUPAC: InChI=1S/C17H19NO4/c1-2-20-17(19)18-12-13-21-14-8-10-16(11-9-14)22-15-6-4-3-5-7-15/h3-11H,2,12-13H2,1H3,(H,18,19) CH$LINK: CAS 72490-01-8 CH$LINK: INCHIKEY HJUFTIJOISQSKQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004155; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094988.txt b/BAFG/MSBNK-BAFG-CSL2311094988.txt index e3888c85c3d..437086ef328 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094988.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094988.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)NCCOc1ccc(Oc2ccccc2)cc1 CH$IUPAC: InChI=1S/C17H19NO4/c1-2-20-17(19)18-12-13-21-14-8-10-16(11-9-14)22-15-6-4-3-5-7-15/h3-11H,2,12-13H2,1H3,(H,18,19) CH$LINK: CAS 72490-01-8 CH$LINK: INCHIKEY HJUFTIJOISQSKQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004155; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094989.txt b/BAFG/MSBNK-BAFG-CSL2311094989.txt index ea4c4c65d0f..cea00e35017 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094989.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094989.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)NCCOc1ccc(Oc2ccccc2)cc1 CH$IUPAC: InChI=1S/C17H19NO4/c1-2-20-17(19)18-12-13-21-14-8-10-16(11-9-14)22-15-6-4-3-5-7-15/h3-11H,2,12-13H2,1H3,(H,18,19) CH$LINK: CAS 72490-01-8 CH$LINK: INCHIKEY HJUFTIJOISQSKQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004155; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109499.txt b/BAFG/MSBNK-BAFG-CSL231109499.txt index bcf3030c94b..e5b909069f8 100644 --- a/BAFG/MSBNK-BAFG-CSL231109499.txt +++ b/BAFG/MSBNK-BAFG-CSL231109499.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCC[N+](CCCCC)(CCCCC)CCCCC CH$IUPAC: InChI=1S/C20H44N/c1-5-9-13-17-21(18-14-10-6-2,19-15-11-7-3)20-16-12-8-4/h5-20H2,1-4H3/q+1 CH$LINK: CAS 15959-61-2 CH$LINK: INCHIKEY GJSGYPDDPQRWPK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094990.txt b/BAFG/MSBNK-BAFG-CSL2311094990.txt index eddb57c9533..eb6fd8879c3 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094990.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094990.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@@H]\1C/C(=C/C[C@@H]2C[C@@H](C[C@@]3(O2)C/C(=N\OC)/[C@@H]([C@H](O3 CH$IUPAC: InChI=1S/C37H53NO8/c1-21(2)14-25(6)33-26(7)31(38-42-8)19-36(46-33)18-29-17-28(45-36)13-12-23(4)15-22(3)10-9-11-27-20-43-34-32(39)24(5)16-30(35(40)44-29)37(27,34)41/h9-12,14,16,21-22,26,28-30,32-34,39,41H,13,15,17-20H2,1-8H3/b10-9+,23-12+,25-14+,27-11+,38-31+/t22-,26-,28+,29-,30-,32+,33+,34+,36-,37+/m0/s1 CH$LINK: CAS 113507-06-5 CH$LINK: INCHIKEY YZBLFMPOMVTDJY-LSGXYNIPSA-N +CH$LINK: ChemOnt CHEMONTID:0002902; Organic compounds; Phenylpropanoids and polyketides; Macrolides and analogues; Milbemycins AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094991.txt b/BAFG/MSBNK-BAFG-CSL2311094991.txt index 033c504a1bf..0a73b2134c0 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094991.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094991.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@@H]\1C/C(=C/C[C@@H]2C[C@@H](C[C@@]3(O2)C/C(=N\OC)/[C@@H]([C@H](O3 CH$IUPAC: InChI=1S/C37H53NO8/c1-21(2)14-25(6)33-26(7)31(38-42-8)19-36(46-33)18-29-17-28(45-36)13-12-23(4)15-22(3)10-9-11-27-20-43-34-32(39)24(5)16-30(35(40)44-29)37(27,34)41/h9-12,14,16,21-22,26,28-30,32-34,39,41H,13,15,17-20H2,1-8H3/b10-9+,23-12+,25-14+,27-11+,38-31+/t22-,26-,28+,29-,30-,32+,33+,34+,36-,37+/m0/s1 CH$LINK: CAS 113507-06-5 CH$LINK: INCHIKEY YZBLFMPOMVTDJY-LSGXYNIPSA-N +CH$LINK: ChemOnt CHEMONTID:0002902; Organic compounds; Phenylpropanoids and polyketides; Macrolides and analogues; Milbemycins AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094992.txt b/BAFG/MSBNK-BAFG-CSL2311094992.txt index f801981b8da..918bb54acd0 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094992.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094992.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@@H]\1C/C(=C/C[C@@H]2C[C@@H](C[C@@]3(O2)C/C(=N\OC)/[C@@H]([C@H](O3 CH$IUPAC: InChI=1S/C37H53NO8/c1-21(2)14-25(6)33-26(7)31(38-42-8)19-36(46-33)18-29-17-28(45-36)13-12-23(4)15-22(3)10-9-11-27-20-43-34-32(39)24(5)16-30(35(40)44-29)37(27,34)41/h9-12,14,16,21-22,26,28-30,32-34,39,41H,13,15,17-20H2,1-8H3/b10-9+,23-12+,25-14+,27-11+,38-31+/t22-,26-,28+,29-,30-,32+,33+,34+,36-,37+/m0/s1 CH$LINK: CAS 113507-06-5 CH$LINK: INCHIKEY YZBLFMPOMVTDJY-LSGXYNIPSA-N +CH$LINK: ChemOnt CHEMONTID:0002902; Organic compounds; Phenylpropanoids and polyketides; Macrolides and analogues; Milbemycins AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094993.txt b/BAFG/MSBNK-BAFG-CSL2311094993.txt index b205d6dc0f4..c7d19d8cfd4 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094993.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094993.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@@H]\1C/C(=C/C[C@@H]2C[C@@H](C[C@@]3(O2)C/C(=N\OC)/[C@@H]([C@H](O3 CH$IUPAC: InChI=1S/C37H53NO8/c1-21(2)14-25(6)33-26(7)31(38-42-8)19-36(46-33)18-29-17-28(45-36)13-12-23(4)15-22(3)10-9-11-27-20-43-34-32(39)24(5)16-30(35(40)44-29)37(27,34)41/h9-12,14,16,21-22,26,28-30,32-34,39,41H,13,15,17-20H2,1-8H3/b10-9+,23-12+,25-14+,27-11+,38-31+/t22-,26-,28+,29-,30-,32+,33+,34+,36-,37+/m0/s1 CH$LINK: CAS 113507-06-5 CH$LINK: INCHIKEY YZBLFMPOMVTDJY-LSGXYNIPSA-N +CH$LINK: ChemOnt CHEMONTID:0002902; Organic compounds; Phenylpropanoids and polyketides; Macrolides and analogues; Milbemycins AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094994.txt b/BAFG/MSBNK-BAFG-CSL2311094994.txt index fdcd744272c..de072314edf 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094994.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094994.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@@H]\1C/C(=C/C[C@@H]2C[C@@H](C[C@@]3(O2)C/C(=N\OC)/[C@@H]([C@H](O3 CH$IUPAC: InChI=1S/C37H53NO8/c1-21(2)14-25(6)33-26(7)31(38-42-8)19-36(46-33)18-29-17-28(45-36)13-12-23(4)15-22(3)10-9-11-27-20-43-34-32(39)24(5)16-30(35(40)44-29)37(27,34)41/h9-12,14,16,21-22,26,28-30,32-34,39,41H,13,15,17-20H2,1-8H3/b10-9+,23-12+,25-14+,27-11+,38-31+/t22-,26-,28+,29-,30-,32+,33+,34+,36-,37+/m0/s1 CH$LINK: CAS 113507-06-5 CH$LINK: INCHIKEY YZBLFMPOMVTDJY-LSGXYNIPSA-N +CH$LINK: ChemOnt CHEMONTID:0002902; Organic compounds; Phenylpropanoids and polyketides; Macrolides and analogues; Milbemycins AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094995.txt b/BAFG/MSBNK-BAFG-CSL2311094995.txt index 683d78421bc..057df6fa69f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094995.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094995.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@@H]\1C/C(=C/C[C@@H]2C[C@@H](C[C@@]3(O2)C/C(=N\OC)/[C@@H]([C@H](O3 CH$IUPAC: InChI=1S/C37H53NO8/c1-21(2)14-25(6)33-26(7)31(38-42-8)19-36(46-33)18-29-17-28(45-36)13-12-23(4)15-22(3)10-9-11-27-20-43-34-32(39)24(5)16-30(35(40)44-29)37(27,34)41/h9-12,14,16,21-22,26,28-30,32-34,39,41H,13,15,17-20H2,1-8H3/b10-9+,23-12+,25-14+,27-11+,38-31+/t22-,26-,28+,29-,30-,32+,33+,34+,36-,37+/m0/s1 CH$LINK: CAS 113507-06-5 CH$LINK: INCHIKEY YZBLFMPOMVTDJY-LSGXYNIPSA-N +CH$LINK: ChemOnt CHEMONTID:0002902; Organic compounds; Phenylpropanoids and polyketides; Macrolides and analogues; Milbemycins AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094996.txt b/BAFG/MSBNK-BAFG-CSL2311094996.txt index 1ae8a57e5a3..df7fea4b4ef 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094996.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094996.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)Nc1[nH]c2cc(ccc2n1)[S](=O)c3ccccc3 CH$IUPAC: InChI=1S/C15H13N3O3S/c1-21-15(19)18-14-16-12-8-7-11(9-13(12)17-14)22(20)10-5-3-2-4-6-10/h2-9H,1H3,(H2,16,17,18,19) CH$LINK: CAS 53716-50-0 CH$LINK: INCHIKEY BEZZFPOZAYTVHN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094997.txt b/BAFG/MSBNK-BAFG-CSL2311094997.txt index dcd99a09576..92e0702a916 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094997.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094997.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)Nc1[nH]c2cc(ccc2n1)[S](=O)c3ccccc3 CH$IUPAC: InChI=1S/C15H13N3O3S/c1-21-15(19)18-14-16-12-8-7-11(9-13(12)17-14)22(20)10-5-3-2-4-6-10/h2-9H,1H3,(H2,16,17,18,19) CH$LINK: CAS 53716-50-0 CH$LINK: INCHIKEY BEZZFPOZAYTVHN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094998.txt b/BAFG/MSBNK-BAFG-CSL2311094998.txt index f635c3a51f7..37d8c6d16b8 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094998.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094998.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)Nc1[nH]c2cc(ccc2n1)[S](=O)c3ccccc3 CH$IUPAC: InChI=1S/C15H13N3O3S/c1-21-15(19)18-14-16-12-8-7-11(9-13(12)17-14)22(20)10-5-3-2-4-6-10/h2-9H,1H3,(H2,16,17,18,19) CH$LINK: CAS 53716-50-0 CH$LINK: INCHIKEY BEZZFPOZAYTVHN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311094999.txt b/BAFG/MSBNK-BAFG-CSL2311094999.txt index ee0f1ddcc9a..a43b3af8bcc 100644 --- a/BAFG/MSBNK-BAFG-CSL2311094999.txt +++ b/BAFG/MSBNK-BAFG-CSL2311094999.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)Nc1[nH]c2cc(ccc2n1)[S](=O)c3ccccc3 CH$IUPAC: InChI=1S/C15H13N3O3S/c1-21-15(19)18-14-16-12-8-7-11(9-13(12)17-14)22(20)10-5-3-2-4-6-10/h2-9H,1H3,(H2,16,17,18,19) CH$LINK: CAS 53716-50-0 CH$LINK: INCHIKEY BEZZFPOZAYTVHN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095.txt b/BAFG/MSBNK-BAFG-CSL2311095.txt index 151de9755e3..479c47605c8 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCC[N+](C)(C)CCNC(=O)CCCCCCCCCCC CH$IUPAC: InChI=1S/C30H62N2O/c1-5-7-9-11-13-15-16-17-19-21-23-25-28-32(3,4)29-27-31-30(33)26-24-22-20-18-14-12-10-8-6-2/h5-29H2,1-4H3/p+1 CH$LINK: CAS 114622-57-0 CH$LINK: INCHIKEY FFBIRENCNBBTSF-UHFFFAOYSA-O +CH$LINK: ChemOnt CHEMONTID:0000331; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty amides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23110950.txt b/BAFG/MSBNK-BAFG-CSL23110950.txt index 775423de357..3863535ab82 100644 --- a/BAFG/MSBNK-BAFG-CSL23110950.txt +++ b/BAFG/MSBNK-BAFG-CSL23110950.txt @@ -13,6 +13,7 @@ CH$EXACT_MASS: 254.1903 CH$SMILES: CC(c1ccccc1)C(c2ccccc2)[N+](C)(C)C CH$IUPAC: InChI=1S/C18H24N/c1-15(16-11-7-5-8-12-16)18(19(2,3)4)17-13-9-6-10-14-17/h5-15,18H,1-4H3/q+1 CH$LINK: INCHIKEY UAMJPHUIMPFLOK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000253; Organic compounds; Phenylpropanoids and polyketides; Stilbenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109500.txt b/BAFG/MSBNK-BAFG-CSL231109500.txt index 79e792f48ae..5b7b6ef3b7b 100644 --- a/BAFG/MSBNK-BAFG-CSL231109500.txt +++ b/BAFG/MSBNK-BAFG-CSL231109500.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCC[N+](CCCCC)(CCCCC)CCCCC CH$IUPAC: InChI=1S/C20H44N/c1-5-9-13-17-21(18-14-10-6-2,19-15-11-7-3)20-16-12-8-4/h5-20H2,1-4H3/q+1 CH$LINK: CAS 15959-61-2 CH$LINK: INCHIKEY GJSGYPDDPQRWPK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095000.txt b/BAFG/MSBNK-BAFG-CSL2311095000.txt index ce7ac7305f1..4fb69b20146 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095000.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095000.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)Nc1[nH]c2cc(ccc2n1)[S](=O)c3ccccc3 CH$IUPAC: InChI=1S/C15H13N3O3S/c1-21-15(19)18-14-16-12-8-7-11(9-13(12)17-14)22(20)10-5-3-2-4-6-10/h2-9H,1H3,(H2,16,17,18,19) CH$LINK: CAS 53716-50-0 CH$LINK: INCHIKEY BEZZFPOZAYTVHN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095001.txt b/BAFG/MSBNK-BAFG-CSL2311095001.txt index 50371451289..56e9eb525d3 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095001.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095001.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)Nc1[nH]c2cc(ccc2n1)[S](=O)c3ccccc3 CH$IUPAC: InChI=1S/C15H13N3O3S/c1-21-15(19)18-14-16-12-8-7-11(9-13(12)17-14)22(20)10-5-3-2-4-6-10/h2-9H,1H3,(H2,16,17,18,19) CH$LINK: CAS 53716-50-0 CH$LINK: INCHIKEY BEZZFPOZAYTVHN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095002.txt b/BAFG/MSBNK-BAFG-CSL2311095002.txt index 89a3dd92f0d..36b47af3d26 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095002.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095002.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)Nc1[nH]c2cc(ccc2n1)[S](=O)c3ccccc3 CH$IUPAC: InChI=1S/C15H13N3O3S/c1-21-15(19)18-14-16-12-8-7-11(9-13(12)17-14)22(20)10-5-3-2-4-6-10/h2-9H,1H3,(H2,16,17,18,19) CH$LINK: CAS 53716-50-0 CH$LINK: INCHIKEY BEZZFPOZAYTVHN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095003.txt b/BAFG/MSBNK-BAFG-CSL2311095003.txt index ba13c399a4c..1b86dddca5a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095003.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095003.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)Nc1[nH]c2cc(ccc2n1)[S](=O)c3ccccc3 CH$IUPAC: InChI=1S/C15H13N3O3S/c1-21-15(19)18-14-16-12-8-7-11(9-13(12)17-14)22(20)10-5-3-2-4-6-10/h2-9H,1H3,(H2,16,17,18,19) CH$LINK: CAS 53716-50-0 CH$LINK: INCHIKEY BEZZFPOZAYTVHN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095004.txt b/BAFG/MSBNK-BAFG-CSL2311095004.txt index bd87c1c040e..00055a8759b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095004.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095004.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)Nc1[nH]c2cc(ccc2n1)[S](=O)c3ccccc3 CH$IUPAC: InChI=1S/C15H13N3O3S/c1-21-15(19)18-14-16-12-8-7-11(9-13(12)17-14)22(20)10-5-3-2-4-6-10/h2-9H,1H3,(H2,16,17,18,19) CH$LINK: CAS 53716-50-0 CH$LINK: INCHIKEY BEZZFPOZAYTVHN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095005.txt b/BAFG/MSBNK-BAFG-CSL2311095005.txt index cfede537a70..228be9ad477 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095005.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095005.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)Nc1[nH]c2cc(ccc2n1)[S](=O)c3ccccc3 CH$IUPAC: InChI=1S/C15H13N3O3S/c1-21-15(19)18-14-16-12-8-7-11(9-13(12)17-14)22(20)10-5-3-2-4-6-10/h2-9H,1H3,(H2,16,17,18,19) CH$LINK: CAS 53716-50-0 CH$LINK: INCHIKEY BEZZFPOZAYTVHN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095006.txt b/BAFG/MSBNK-BAFG-CSL2311095006.txt index e0b1169deb7..c5deddc714e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095006.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095006.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)Nc1[nH]c2cc(ccc2n1)[S](=O)c3ccccc3 CH$IUPAC: InChI=1S/C15H13N3O3S/c1-21-15(19)18-14-16-12-8-7-11(9-13(12)17-14)22(20)10-5-3-2-4-6-10/h2-9H,1H3,(H2,16,17,18,19) CH$LINK: CAS 53716-50-0 CH$LINK: INCHIKEY BEZZFPOZAYTVHN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095007.txt b/BAFG/MSBNK-BAFG-CSL2311095007.txt index b9f529e8a94..a8041276a9a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095007.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095007.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)Nc1[nH]c2cc(ccc2n1)[S](=O)c3ccccc3 CH$IUPAC: InChI=1S/C15H13N3O3S/c1-21-15(19)18-14-16-12-8-7-11(9-13(12)17-14)22(20)10-5-3-2-4-6-10/h2-9H,1H3,(H2,16,17,18,19) CH$LINK: CAS 53716-50-0 CH$LINK: INCHIKEY BEZZFPOZAYTVHN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095008.txt b/BAFG/MSBNK-BAFG-CSL2311095008.txt index 0b7b1ed5722..cc4a2ab0219 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095008.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095008.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)Nc1[nH]c2cc(ccc2n1)[S](=O)c3ccccc3 CH$IUPAC: InChI=1S/C15H13N3O3S/c1-21-15(19)18-14-16-12-8-7-11(9-13(12)17-14)22(20)10-5-3-2-4-6-10/h2-9H,1H3,(H2,16,17,18,19) CH$LINK: CAS 53716-50-0 CH$LINK: INCHIKEY BEZZFPOZAYTVHN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095009.txt b/BAFG/MSBNK-BAFG-CSL2311095009.txt index 826cf7dc46d..1b8396fa07f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095009.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095009.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)Nc1[nH]c2cc(ccc2n1)[S](=O)c3ccccc3 CH$IUPAC: InChI=1S/C15H13N3O3S/c1-21-15(19)18-14-16-12-8-7-11(9-13(12)17-14)22(20)10-5-3-2-4-6-10/h2-9H,1H3,(H2,16,17,18,19) CH$LINK: CAS 53716-50-0 CH$LINK: INCHIKEY BEZZFPOZAYTVHN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109501.txt b/BAFG/MSBNK-BAFG-CSL231109501.txt index f4abfd2539f..fb781dd4679 100644 --- a/BAFG/MSBNK-BAFG-CSL231109501.txt +++ b/BAFG/MSBNK-BAFG-CSL231109501.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCC[N+](CCCCC)(CCCCC)CCCCC CH$IUPAC: InChI=1S/C20H44N/c1-5-9-13-17-21(18-14-10-6-2,19-15-11-7-3)20-16-12-8-4/h5-20H2,1-4H3/q+1 CH$LINK: CAS 15959-61-2 CH$LINK: INCHIKEY GJSGYPDDPQRWPK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095010.txt b/BAFG/MSBNK-BAFG-CSL2311095010.txt index 12c0b866d9a..a8a7bf19b06 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095010.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095010.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)Nc1[nH]c2cc(ccc2n1)[S](=O)c3ccccc3 CH$IUPAC: InChI=1S/C15H13N3O3S/c1-21-15(19)18-14-16-12-8-7-11(9-13(12)17-14)22(20)10-5-3-2-4-6-10/h2-9H,1H3,(H2,16,17,18,19) CH$LINK: CAS 53716-50-0 CH$LINK: INCHIKEY BEZZFPOZAYTVHN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095011.txt b/BAFG/MSBNK-BAFG-CSL2311095011.txt index eca645c4d2d..c08bb7f5b6b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095011.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095011.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)Nc1[nH]c2cc(ccc2n1)[S](=O)c3ccccc3 CH$IUPAC: InChI=1S/C15H13N3O3S/c1-21-15(19)18-14-16-12-8-7-11(9-13(12)17-14)22(20)10-5-3-2-4-6-10/h2-9H,1H3,(H2,16,17,18,19) CH$LINK: CAS 53716-50-0 CH$LINK: INCHIKEY BEZZFPOZAYTVHN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095012.txt b/BAFG/MSBNK-BAFG-CSL2311095012.txt index 2368f657136..dd20d55e771 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095012.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095012.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1cc(cc(c1OC)OC)C(=O)c2cnc(nc2N)N CH$IUPAC: InChI=1S/C14H16N4O4/c1-20-9-4-7(5-10(21-2)12(9)22-3)11(19)8-6-17-14(16)18-13(8)15/h4-6H,1-3H3,(H4,15,16,17,18) CH$LINK: CAS 30806-86-1 CH$LINK: INCHIKEY GAAPPIKAFNZRLA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095013.txt b/BAFG/MSBNK-BAFG-CSL2311095013.txt index b6a96de469e..4c8ad0d6432 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095013.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095013.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1cc(cc(c1OC)OC)C(=O)c2cnc(nc2N)N CH$IUPAC: InChI=1S/C14H16N4O4/c1-20-9-4-7(5-10(21-2)12(9)22-3)11(19)8-6-17-14(16)18-13(8)15/h4-6H,1-3H3,(H4,15,16,17,18) CH$LINK: CAS 30806-86-1 CH$LINK: INCHIKEY GAAPPIKAFNZRLA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095014.txt b/BAFG/MSBNK-BAFG-CSL2311095014.txt index 2a01f354ac7..0b3bcaaeeb7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095014.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095014.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1cc(cc(c1OC)OC)C(=O)c2cnc(nc2N)N CH$IUPAC: InChI=1S/C14H16N4O4/c1-20-9-4-7(5-10(21-2)12(9)22-3)11(19)8-6-17-14(16)18-13(8)15/h4-6H,1-3H3,(H4,15,16,17,18) CH$LINK: CAS 30806-86-1 CH$LINK: INCHIKEY GAAPPIKAFNZRLA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095015.txt b/BAFG/MSBNK-BAFG-CSL2311095015.txt index 6ceec3043bb..e2170d26ea2 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095015.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095015.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1cc(cc(c1OC)OC)C(=O)c2cnc(nc2N)N CH$IUPAC: InChI=1S/C14H16N4O4/c1-20-9-4-7(5-10(21-2)12(9)22-3)11(19)8-6-17-14(16)18-13(8)15/h4-6H,1-3H3,(H4,15,16,17,18) CH$LINK: CAS 30806-86-1 CH$LINK: INCHIKEY GAAPPIKAFNZRLA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095016.txt b/BAFG/MSBNK-BAFG-CSL2311095016.txt index 5dea64cf71c..fcf54fd7aee 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095016.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095016.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1cc(cc(c1OC)OC)C(=O)c2cnc(nc2N)N CH$IUPAC: InChI=1S/C14H16N4O4/c1-20-9-4-7(5-10(21-2)12(9)22-3)11(19)8-6-17-14(16)18-13(8)15/h4-6H,1-3H3,(H4,15,16,17,18) CH$LINK: CAS 30806-86-1 CH$LINK: INCHIKEY GAAPPIKAFNZRLA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095017.txt b/BAFG/MSBNK-BAFG-CSL2311095017.txt index 636924f2f65..7123c8d1636 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095017.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095017.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1cc(cc(c1OC)OC)C(=O)c2cnc(nc2N)N CH$IUPAC: InChI=1S/C14H16N4O4/c1-20-9-4-7(5-10(21-2)12(9)22-3)11(19)8-6-17-14(16)18-13(8)15/h4-6H,1-3H3,(H4,15,16,17,18) CH$LINK: CAS 30806-86-1 CH$LINK: INCHIKEY GAAPPIKAFNZRLA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095018.txt b/BAFG/MSBNK-BAFG-CSL2311095018.txt index 4379da12395..f5c6bbf172f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095018.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095018.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1cc(cc(c1OC)OC)C(=O)c2cnc(nc2N)N CH$IUPAC: InChI=1S/C14H16N4O4/c1-20-9-4-7(5-10(21-2)12(9)22-3)11(19)8-6-17-14(16)18-13(8)15/h4-6H,1-3H3,(H4,15,16,17,18) CH$LINK: CAS 30806-86-1 CH$LINK: INCHIKEY GAAPPIKAFNZRLA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095019.txt b/BAFG/MSBNK-BAFG-CSL2311095019.txt index ec2d45c5ed0..1ead9a1b421 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095019.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095019.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1cc(cc(c1OC)OC)C(=O)c2cnc(nc2N)N CH$IUPAC: InChI=1S/C14H16N4O4/c1-20-9-4-7(5-10(21-2)12(9)22-3)11(19)8-6-17-14(16)18-13(8)15/h4-6H,1-3H3,(H4,15,16,17,18) CH$LINK: CAS 30806-86-1 CH$LINK: INCHIKEY GAAPPIKAFNZRLA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109502.txt b/BAFG/MSBNK-BAFG-CSL231109502.txt index b82588e03d0..157a1dc63f5 100644 --- a/BAFG/MSBNK-BAFG-CSL231109502.txt +++ b/BAFG/MSBNK-BAFG-CSL231109502.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCC[N+](CCCCC)(CCCCC)CCCCC CH$IUPAC: InChI=1S/C20H44N/c1-5-9-13-17-21(18-14-10-6-2,19-15-11-7-3)20-16-12-8-4/h5-20H2,1-4H3/q+1 CH$LINK: CAS 15959-61-2 CH$LINK: INCHIKEY GJSGYPDDPQRWPK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095020.txt b/BAFG/MSBNK-BAFG-CSL2311095020.txt index 79a41143022..516dd7a0d71 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095020.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095020.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1cc(cc(c1OC)OC)C(=O)c2cnc(nc2N)N CH$IUPAC: InChI=1S/C14H16N4O4/c1-20-9-4-7(5-10(21-2)12(9)22-3)11(19)8-6-17-14(16)18-13(8)15/h4-6H,1-3H3,(H4,15,16,17,18) CH$LINK: CAS 30806-86-1 CH$LINK: INCHIKEY GAAPPIKAFNZRLA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095021.txt b/BAFG/MSBNK-BAFG-CSL2311095021.txt index cbbb3a6b949..73aa930ed0f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095021.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095021.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1cc(cc(c1OC)OC)C(=O)c2cnc(nc2N)N CH$IUPAC: InChI=1S/C14H16N4O4/c1-20-9-4-7(5-10(21-2)12(9)22-3)11(19)8-6-17-14(16)18-13(8)15/h4-6H,1-3H3,(H4,15,16,17,18) CH$LINK: CAS 30806-86-1 CH$LINK: INCHIKEY GAAPPIKAFNZRLA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095022.txt b/BAFG/MSBNK-BAFG-CSL2311095022.txt index 553d6e88929..037a38bed60 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095022.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095022.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1cc(cc(c1OC)OC)C(=O)c2cnc(nc2N)N CH$IUPAC: InChI=1S/C14H16N4O4/c1-20-9-4-7(5-10(21-2)12(9)22-3)11(19)8-6-17-14(16)18-13(8)15/h4-6H,1-3H3,(H4,15,16,17,18) CH$LINK: CAS 30806-86-1 CH$LINK: INCHIKEY GAAPPIKAFNZRLA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095023.txt b/BAFG/MSBNK-BAFG-CSL2311095023.txt index f171b0a0ac1..0a603efcf37 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095023.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095023.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1cc(cc(c1OC)OC)C(=O)c2cnc(nc2N)N CH$IUPAC: InChI=1S/C14H16N4O4/c1-20-9-4-7(5-10(21-2)12(9)22-3)11(19)8-6-17-14(16)18-13(8)15/h4-6H,1-3H3,(H4,15,16,17,18) CH$LINK: CAS 30806-86-1 CH$LINK: INCHIKEY GAAPPIKAFNZRLA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095024.txt b/BAFG/MSBNK-BAFG-CSL2311095024.txt index f7dae152187..ca4871d8a7c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095024.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095024.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1cc(cc(c1OC)OC)C(=O)c2cnc(nc2N)N CH$IUPAC: InChI=1S/C14H16N4O4/c1-20-9-4-7(5-10(21-2)12(9)22-3)11(19)8-6-17-14(16)18-13(8)15/h4-6H,1-3H3,(H4,15,16,17,18) CH$LINK: CAS 30806-86-1 CH$LINK: INCHIKEY GAAPPIKAFNZRLA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095025.txt b/BAFG/MSBNK-BAFG-CSL2311095025.txt index dace9553f18..489f9b62124 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095025.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095025.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1cc(cc(c1OC)OC)C(=O)c2cnc(nc2N)N CH$IUPAC: InChI=1S/C14H16N4O4/c1-20-9-4-7(5-10(21-2)12(9)22-3)11(19)8-6-17-14(16)18-13(8)15/h4-6H,1-3H3,(H4,15,16,17,18) CH$LINK: CAS 30806-86-1 CH$LINK: INCHIKEY GAAPPIKAFNZRLA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095026.txt b/BAFG/MSBNK-BAFG-CSL2311095026.txt index d280d9dc758..b5425001cbd 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095026.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095026.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1cc(cc(c1OC)OC)C(=O)c2cnc(nc2N)N CH$IUPAC: InChI=1S/C14H16N4O4/c1-20-9-4-7(5-10(21-2)12(9)22-3)11(19)8-6-17-14(16)18-13(8)15/h4-6H,1-3H3,(H4,15,16,17,18) CH$LINK: CAS 30806-86-1 CH$LINK: INCHIKEY GAAPPIKAFNZRLA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095027.txt b/BAFG/MSBNK-BAFG-CSL2311095027.txt index f1046889b46..2cde9fcfcaa 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095027.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095027.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1cc(cc(c1OC)OC)C(=O)c2cnc(nc2N)N CH$IUPAC: InChI=1S/C14H16N4O4/c1-20-9-4-7(5-10(21-2)12(9)22-3)11(19)8-6-17-14(16)18-13(8)15/h4-6H,1-3H3,(H4,15,16,17,18) CH$LINK: CAS 30806-86-1 CH$LINK: INCHIKEY GAAPPIKAFNZRLA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095028.txt b/BAFG/MSBNK-BAFG-CSL2311095028.txt index 0996cfa1ab6..dedab701090 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095028.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095028.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)C(Cc1ccccc1)NC(=O)C(N)CC(O)=O CH$IUPAC: InChI=1S/C14H18N2O5/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-13(19)10(15)8-12(17)18/h2-6,10-11H,7-8,15H2,1H3,(H,16,19)(H,17,18) CH$LINK: CAS 22839-47-0 CH$LINK: INCHIKEY IAOZJIPTCAWIRG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095029.txt b/BAFG/MSBNK-BAFG-CSL2311095029.txt index d3bfa72b0a3..c377488d3f1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095029.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095029.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)C(Cc1ccccc1)NC(=O)C(N)CC(O)=O CH$IUPAC: InChI=1S/C14H18N2O5/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-13(19)10(15)8-12(17)18/h2-6,10-11H,7-8,15H2,1H3,(H,16,19)(H,17,18) CH$LINK: CAS 22839-47-0 CH$LINK: INCHIKEY IAOZJIPTCAWIRG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109503.txt b/BAFG/MSBNK-BAFG-CSL231109503.txt index 941d1f7046a..1a18c243688 100644 --- a/BAFG/MSBNK-BAFG-CSL231109503.txt +++ b/BAFG/MSBNK-BAFG-CSL231109503.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCC[N+](CCCCC)(CCCCC)CCCCC CH$IUPAC: InChI=1S/C20H44N/c1-5-9-13-17-21(18-14-10-6-2,19-15-11-7-3)20-16-12-8-4/h5-20H2,1-4H3/q+1 CH$LINK: CAS 15959-61-2 CH$LINK: INCHIKEY GJSGYPDDPQRWPK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095030.txt b/BAFG/MSBNK-BAFG-CSL2311095030.txt index 07c02e44988..f8f44b70d5d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095030.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095030.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)C(Cc1ccccc1)NC(=O)C(N)CC(O)=O CH$IUPAC: InChI=1S/C14H18N2O5/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-13(19)10(15)8-12(17)18/h2-6,10-11H,7-8,15H2,1H3,(H,16,19)(H,17,18) CH$LINK: CAS 22839-47-0 CH$LINK: INCHIKEY IAOZJIPTCAWIRG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095031.txt b/BAFG/MSBNK-BAFG-CSL2311095031.txt index a4323a5b18c..f7e678f0529 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095031.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095031.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)C(Cc1ccccc1)NC(=O)C(N)CC(O)=O CH$IUPAC: InChI=1S/C14H18N2O5/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-13(19)10(15)8-12(17)18/h2-6,10-11H,7-8,15H2,1H3,(H,16,19)(H,17,18) CH$LINK: CAS 22839-47-0 CH$LINK: INCHIKEY IAOZJIPTCAWIRG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095032.txt b/BAFG/MSBNK-BAFG-CSL2311095032.txt index 7c562c9ba71..133090e6edc 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095032.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095032.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)C(Cc1ccccc1)NC(=O)C(N)CC(O)=O CH$IUPAC: InChI=1S/C14H18N2O5/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-13(19)10(15)8-12(17)18/h2-6,10-11H,7-8,15H2,1H3,(H,16,19)(H,17,18) CH$LINK: CAS 22839-47-0 CH$LINK: INCHIKEY IAOZJIPTCAWIRG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095033.txt b/BAFG/MSBNK-BAFG-CSL2311095033.txt index 8a45db27a98..216e52690d8 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095033.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095033.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)C(Cc1ccccc1)NC(=O)C(N)CC(O)=O CH$IUPAC: InChI=1S/C14H18N2O5/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-13(19)10(15)8-12(17)18/h2-6,10-11H,7-8,15H2,1H3,(H,16,19)(H,17,18) CH$LINK: CAS 22839-47-0 CH$LINK: INCHIKEY IAOZJIPTCAWIRG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095034.txt b/BAFG/MSBNK-BAFG-CSL2311095034.txt index 3a61abaee1e..e51722b812a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095034.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095034.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)C(Cc1ccccc1)NC(=O)C(N)CC(O)=O CH$IUPAC: InChI=1S/C14H18N2O5/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-13(19)10(15)8-12(17)18/h2-6,10-11H,7-8,15H2,1H3,(H,16,19)(H,17,18) CH$LINK: CAS 22839-47-0 CH$LINK: INCHIKEY IAOZJIPTCAWIRG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095035.txt b/BAFG/MSBNK-BAFG-CSL2311095035.txt index 2e0318ba862..b7703c3dd8a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095035.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095035.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)C(Cc1ccccc1)NC(=O)C(N)CC(O)=O CH$IUPAC: InChI=1S/C14H18N2O5/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-13(19)10(15)8-12(17)18/h2-6,10-11H,7-8,15H2,1H3,(H,16,19)(H,17,18) CH$LINK: CAS 22839-47-0 CH$LINK: INCHIKEY IAOZJIPTCAWIRG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095036.txt b/BAFG/MSBNK-BAFG-CSL2311095036.txt index 1937d58d8f6..00a5b9e9996 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095036.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095036.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)C(Cc1ccccc1)NC(=O)C(N)CC(O)=O CH$IUPAC: InChI=1S/C14H18N2O5/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-13(19)10(15)8-12(17)18/h2-6,10-11H,7-8,15H2,1H3,(H,16,19)(H,17,18) CH$LINK: CAS 22839-47-0 CH$LINK: INCHIKEY IAOZJIPTCAWIRG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095037.txt b/BAFG/MSBNK-BAFG-CSL2311095037.txt index 74913951d33..e3fd57a8f66 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095037.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095037.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)C(Cc1ccccc1)NC(=O)C(N)CC(O)=O CH$IUPAC: InChI=1S/C14H18N2O5/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-13(19)10(15)8-12(17)18/h2-6,10-11H,7-8,15H2,1H3,(H,16,19)(H,17,18) CH$LINK: CAS 22839-47-0 CH$LINK: INCHIKEY IAOZJIPTCAWIRG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095038.txt b/BAFG/MSBNK-BAFG-CSL2311095038.txt index ffd133851ab..649b980227b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095038.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095038.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)C(Cc1ccccc1)NC(=O)C(N)CC(O)=O CH$IUPAC: InChI=1S/C14H18N2O5/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-13(19)10(15)8-12(17)18/h2-6,10-11H,7-8,15H2,1H3,(H,16,19)(H,17,18) CH$LINK: CAS 22839-47-0 CH$LINK: INCHIKEY IAOZJIPTCAWIRG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095039.txt b/BAFG/MSBNK-BAFG-CSL2311095039.txt index 1b3aaf70283..530c3ba7348 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095039.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095039.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)C(Cc1ccccc1)NC(=O)C(N)CC(O)=O CH$IUPAC: InChI=1S/C14H18N2O5/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-13(19)10(15)8-12(17)18/h2-6,10-11H,7-8,15H2,1H3,(H,16,19)(H,17,18) CH$LINK: CAS 22839-47-0 CH$LINK: INCHIKEY IAOZJIPTCAWIRG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109504.txt b/BAFG/MSBNK-BAFG-CSL231109504.txt index fae7c1620f8..5c06886964e 100644 --- a/BAFG/MSBNK-BAFG-CSL231109504.txt +++ b/BAFG/MSBNK-BAFG-CSL231109504.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCC[N+](CCCCC)(CCCCC)CCCCC CH$IUPAC: InChI=1S/C20H44N/c1-5-9-13-17-21(18-14-10-6-2,19-15-11-7-3)20-16-12-8-4/h5-20H2,1-4H3/q+1 CH$LINK: CAS 15959-61-2 CH$LINK: INCHIKEY GJSGYPDDPQRWPK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095040.txt b/BAFG/MSBNK-BAFG-CSL2311095040.txt index c6805245a8b..2037a07e781 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095040.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095040.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)C(Cc1ccccc1)NC(=O)C(N)CC(O)=O CH$IUPAC: InChI=1S/C14H18N2O5/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-13(19)10(15)8-12(17)18/h2-6,10-11H,7-8,15H2,1H3,(H,16,19)(H,17,18) CH$LINK: CAS 22839-47-0 CH$LINK: INCHIKEY IAOZJIPTCAWIRG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095041.txt b/BAFG/MSBNK-BAFG-CSL2311095041.txt index 545593a4c9f..f783f6293b6 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095041.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095041.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)C(Cc1ccccc1)NC(=O)C(N)CC(O)=O CH$IUPAC: InChI=1S/C14H18N2O5/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-13(19)10(15)8-12(17)18/h2-6,10-11H,7-8,15H2,1H3,(H,16,19)(H,17,18) CH$LINK: CAS 22839-47-0 CH$LINK: INCHIKEY IAOZJIPTCAWIRG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095042.txt b/BAFG/MSBNK-BAFG-CSL2311095042.txt index c53df74afea..9cab588c2a4 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095042.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095042.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)C(Cc1ccccc1)NC(=O)C(N)CC(O)=O CH$IUPAC: InChI=1S/C14H18N2O5/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-13(19)10(15)8-12(17)18/h2-6,10-11H,7-8,15H2,1H3,(H,16,19)(H,17,18) CH$LINK: CAS 22839-47-0 CH$LINK: INCHIKEY IAOZJIPTCAWIRG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095043.txt b/BAFG/MSBNK-BAFG-CSL2311095043.txt index f2db4c476a1..26aa9be7257 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095043.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095043.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)C(Cc1ccccc1)NC(=O)C(N)CC(O)=O CH$IUPAC: InChI=1S/C14H18N2O5/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-13(19)10(15)8-12(17)18/h2-6,10-11H,7-8,15H2,1H3,(H,16,19)(H,17,18) CH$LINK: CAS 22839-47-0 CH$LINK: INCHIKEY IAOZJIPTCAWIRG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095044.txt b/BAFG/MSBNK-BAFG-CSL2311095044.txt index 18d56771067..1b459cd14f1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095044.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095044.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O CH$IUPAC: InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1 CH$LINK: CAS 58-22-0 CH$LINK: INCHIKEY MUMGGOZAMZWBJJ-DYKIIFRCSA-N +CH$LINK: ChemOnt CHEMONTID:0003568; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Androstane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095045.txt b/BAFG/MSBNK-BAFG-CSL2311095045.txt index 7aece70bc1c..3bd1d6099b4 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095045.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095045.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O CH$IUPAC: InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1 CH$LINK: CAS 58-22-0 CH$LINK: INCHIKEY MUMGGOZAMZWBJJ-DYKIIFRCSA-N +CH$LINK: ChemOnt CHEMONTID:0003568; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Androstane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095046.txt b/BAFG/MSBNK-BAFG-CSL2311095046.txt index ba10dda3d74..6d7b7c5d4a2 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095046.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095046.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O CH$IUPAC: InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1 CH$LINK: CAS 58-22-0 CH$LINK: INCHIKEY MUMGGOZAMZWBJJ-DYKIIFRCSA-N +CH$LINK: ChemOnt CHEMONTID:0003568; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Androstane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095047.txt b/BAFG/MSBNK-BAFG-CSL2311095047.txt index 25735cdf0b3..a67d8cd81e7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095047.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095047.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O CH$IUPAC: InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1 CH$LINK: CAS 58-22-0 CH$LINK: INCHIKEY MUMGGOZAMZWBJJ-DYKIIFRCSA-N +CH$LINK: ChemOnt CHEMONTID:0003568; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Androstane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095048.txt b/BAFG/MSBNK-BAFG-CSL2311095048.txt index 444d300c8f5..3b0dcdf684f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095048.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095048.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O CH$IUPAC: InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1 CH$LINK: CAS 58-22-0 CH$LINK: INCHIKEY MUMGGOZAMZWBJJ-DYKIIFRCSA-N +CH$LINK: ChemOnt CHEMONTID:0003568; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Androstane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095049.txt b/BAFG/MSBNK-BAFG-CSL2311095049.txt index 3c695ade3ba..6e4b5a89ba5 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095049.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095049.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O CH$IUPAC: InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1 CH$LINK: CAS 58-22-0 CH$LINK: INCHIKEY MUMGGOZAMZWBJJ-DYKIIFRCSA-N +CH$LINK: ChemOnt CHEMONTID:0003568; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Androstane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109505.txt b/BAFG/MSBNK-BAFG-CSL231109505.txt index e120b5060a0..15fd85e4e57 100644 --- a/BAFG/MSBNK-BAFG-CSL231109505.txt +++ b/BAFG/MSBNK-BAFG-CSL231109505.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCC[N+](C)(C)C CH$IUPAC: InChI=1S/C17H38N/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18(2,3)4/h5-17H2,1-4H3/q+1 CH$LINK: CAS 10182-92-0 CH$LINK: INCHIKEY GLFDLEXFOHUASB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095050.txt b/BAFG/MSBNK-BAFG-CSL2311095050.txt index 825ca49335d..993923f3574 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095050.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095050.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O CH$IUPAC: InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1 CH$LINK: CAS 58-22-0 CH$LINK: INCHIKEY MUMGGOZAMZWBJJ-DYKIIFRCSA-N +CH$LINK: ChemOnt CHEMONTID:0003568; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Androstane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095051.txt b/BAFG/MSBNK-BAFG-CSL2311095051.txt index 23176c9f0ba..4d506b37e3f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095051.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095051.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O CH$IUPAC: InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1 CH$LINK: CAS 58-22-0 CH$LINK: INCHIKEY MUMGGOZAMZWBJJ-DYKIIFRCSA-N +CH$LINK: ChemOnt CHEMONTID:0003568; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Androstane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095052.txt b/BAFG/MSBNK-BAFG-CSL2311095052.txt index 2b455f4545c..272801cb728 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095052.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095052.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O CH$IUPAC: InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1 CH$LINK: CAS 58-22-0 CH$LINK: INCHIKEY MUMGGOZAMZWBJJ-DYKIIFRCSA-N +CH$LINK: ChemOnt CHEMONTID:0003568; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Androstane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095053.txt b/BAFG/MSBNK-BAFG-CSL2311095053.txt index 0cb810eadb4..9e7110e7ada 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095053.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095053.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O CH$IUPAC: InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1 CH$LINK: CAS 58-22-0 CH$LINK: INCHIKEY MUMGGOZAMZWBJJ-DYKIIFRCSA-N +CH$LINK: ChemOnt CHEMONTID:0003568; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Androstane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095054.txt b/BAFG/MSBNK-BAFG-CSL2311095054.txt index f94a7f8b664..abf7f58b3f2 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095054.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095054.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O CH$IUPAC: InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1 CH$LINK: CAS 58-22-0 CH$LINK: INCHIKEY MUMGGOZAMZWBJJ-DYKIIFRCSA-N +CH$LINK: ChemOnt CHEMONTID:0003568; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Androstane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095055.txt b/BAFG/MSBNK-BAFG-CSL2311095055.txt index 0605237c614..9a3b2ae525e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095055.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095055.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O CH$IUPAC: InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1 CH$LINK: CAS 58-22-0 CH$LINK: INCHIKEY MUMGGOZAMZWBJJ-DYKIIFRCSA-N +CH$LINK: ChemOnt CHEMONTID:0003568; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Androstane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095056.txt b/BAFG/MSBNK-BAFG-CSL2311095056.txt index 9114d630d46..2d62d99f670 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095056.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095056.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O CH$IUPAC: InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1 CH$LINK: CAS 58-22-0 CH$LINK: INCHIKEY MUMGGOZAMZWBJJ-DYKIIFRCSA-N +CH$LINK: ChemOnt CHEMONTID:0003568; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Androstane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095057.txt b/BAFG/MSBNK-BAFG-CSL2311095057.txt index f0ee2a7d340..e7138da8e56 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095057.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095057.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O CH$IUPAC: InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1 CH$LINK: CAS 58-22-0 CH$LINK: INCHIKEY MUMGGOZAMZWBJJ-DYKIIFRCSA-N +CH$LINK: ChemOnt CHEMONTID:0003568; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Androstane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095058.txt b/BAFG/MSBNK-BAFG-CSL2311095058.txt index 6bfaf420e38..ba9c41dd323 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095058.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095058.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O CH$IUPAC: InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1 CH$LINK: CAS 58-22-0 CH$LINK: INCHIKEY MUMGGOZAMZWBJJ-DYKIIFRCSA-N +CH$LINK: ChemOnt CHEMONTID:0003568; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Androstane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095059.txt b/BAFG/MSBNK-BAFG-CSL2311095059.txt index 036f230678a..524541e68f9 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095059.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095059.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O CH$IUPAC: InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1 CH$LINK: CAS 58-22-0 CH$LINK: INCHIKEY MUMGGOZAMZWBJJ-DYKIIFRCSA-N +CH$LINK: ChemOnt CHEMONTID:0003568; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Androstane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109506.txt b/BAFG/MSBNK-BAFG-CSL231109506.txt index 61a47869a14..d35b47499e6 100644 --- a/BAFG/MSBNK-BAFG-CSL231109506.txt +++ b/BAFG/MSBNK-BAFG-CSL231109506.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCC[N+](C)(C)C CH$IUPAC: InChI=1S/C17H38N/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18(2,3)4/h5-17H2,1-4H3/q+1 CH$LINK: CAS 10182-92-0 CH$LINK: INCHIKEY GLFDLEXFOHUASB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095060.txt b/BAFG/MSBNK-BAFG-CSL2311095060.txt index deb7fccafa9..79de98bc967 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095060.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095060.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)CC(=O)Nc1c(C)cccc1C CH$IUPAC: InChI=1S/C14H22N2O/c1-5-16(6-2)10-13(17)15-14-11(3)8-7-9-12(14)4/h7-9H,5-6,10H2,1-4H3,(H,15,17) CH$LINK: CAS 137-58-6 CH$LINK: INCHIKEY NNJVILVZKWQKPM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004208; Organic compounds; Benzenoids; Benzene and substituted derivatives; Xylenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095061.txt b/BAFG/MSBNK-BAFG-CSL2311095061.txt index b609887162c..6f2b4f4a892 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095061.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095061.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)CC(=O)Nc1c(C)cccc1C CH$IUPAC: InChI=1S/C14H22N2O/c1-5-16(6-2)10-13(17)15-14-11(3)8-7-9-12(14)4/h7-9H,5-6,10H2,1-4H3,(H,15,17) CH$LINK: CAS 137-58-6 CH$LINK: INCHIKEY NNJVILVZKWQKPM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004208; Organic compounds; Benzenoids; Benzene and substituted derivatives; Xylenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095062.txt b/BAFG/MSBNK-BAFG-CSL2311095062.txt index 1021cd786be..93b28637991 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095062.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095062.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)CC(=O)Nc1c(C)cccc1C CH$IUPAC: InChI=1S/C14H22N2O/c1-5-16(6-2)10-13(17)15-14-11(3)8-7-9-12(14)4/h7-9H,5-6,10H2,1-4H3,(H,15,17) CH$LINK: CAS 137-58-6 CH$LINK: INCHIKEY NNJVILVZKWQKPM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004208; Organic compounds; Benzenoids; Benzene and substituted derivatives; Xylenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095063.txt b/BAFG/MSBNK-BAFG-CSL2311095063.txt index 0e45d23fcaf..2f887d9980f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095063.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095063.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)CC(=O)Nc1c(C)cccc1C CH$IUPAC: InChI=1S/C14H22N2O/c1-5-16(6-2)10-13(17)15-14-11(3)8-7-9-12(14)4/h7-9H,5-6,10H2,1-4H3,(H,15,17) CH$LINK: CAS 137-58-6 CH$LINK: INCHIKEY NNJVILVZKWQKPM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004208; Organic compounds; Benzenoids; Benzene and substituted derivatives; Xylenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095064.txt b/BAFG/MSBNK-BAFG-CSL2311095064.txt index 2bec1c54a8d..f01ff99d70a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095064.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095064.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)CC(=O)Nc1c(C)cccc1C CH$IUPAC: InChI=1S/C14H22N2O/c1-5-16(6-2)10-13(17)15-14-11(3)8-7-9-12(14)4/h7-9H,5-6,10H2,1-4H3,(H,15,17) CH$LINK: CAS 137-58-6 CH$LINK: INCHIKEY NNJVILVZKWQKPM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004208; Organic compounds; Benzenoids; Benzene and substituted derivatives; Xylenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095065.txt b/BAFG/MSBNK-BAFG-CSL2311095065.txt index eb5ecc66253..cdc9c79ed21 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095065.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095065.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)CC(=O)Nc1c(C)cccc1C CH$IUPAC: InChI=1S/C14H22N2O/c1-5-16(6-2)10-13(17)15-14-11(3)8-7-9-12(14)4/h7-9H,5-6,10H2,1-4H3,(H,15,17) CH$LINK: CAS 137-58-6 CH$LINK: INCHIKEY NNJVILVZKWQKPM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004208; Organic compounds; Benzenoids; Benzene and substituted derivatives; Xylenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095066.txt b/BAFG/MSBNK-BAFG-CSL2311095066.txt index 1a0bb5d1fad..f11515a2b77 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095066.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095066.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)CC(=O)Nc1c(C)cccc1C CH$IUPAC: InChI=1S/C14H22N2O/c1-5-16(6-2)10-13(17)15-14-11(3)8-7-9-12(14)4/h7-9H,5-6,10H2,1-4H3,(H,15,17) CH$LINK: CAS 137-58-6 CH$LINK: INCHIKEY NNJVILVZKWQKPM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004208; Organic compounds; Benzenoids; Benzene and substituted derivatives; Xylenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095067.txt b/BAFG/MSBNK-BAFG-CSL2311095067.txt index 70d7b37c7af..59c5d6334cf 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095067.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095067.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)CC(=O)Nc1c(C)cccc1C CH$IUPAC: InChI=1S/C14H22N2O/c1-5-16(6-2)10-13(17)15-14-11(3)8-7-9-12(14)4/h7-9H,5-6,10H2,1-4H3,(H,15,17) CH$LINK: CAS 137-58-6 CH$LINK: INCHIKEY NNJVILVZKWQKPM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004208; Organic compounds; Benzenoids; Benzene and substituted derivatives; Xylenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095068.txt b/BAFG/MSBNK-BAFG-CSL2311095068.txt index 3ebe6ba0d62..617d5400bb2 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095068.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095068.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)CC(=O)Nc1c(C)cccc1C CH$IUPAC: InChI=1S/C14H22N2O/c1-5-16(6-2)10-13(17)15-14-11(3)8-7-9-12(14)4/h7-9H,5-6,10H2,1-4H3,(H,15,17) CH$LINK: CAS 137-58-6 CH$LINK: INCHIKEY NNJVILVZKWQKPM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004208; Organic compounds; Benzenoids; Benzene and substituted derivatives; Xylenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095069.txt b/BAFG/MSBNK-BAFG-CSL2311095069.txt index 1aea279757a..147818fac54 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095069.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095069.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)CC(=O)Nc1c(C)cccc1C CH$IUPAC: InChI=1S/C14H22N2O/c1-5-16(6-2)10-13(17)15-14-11(3)8-7-9-12(14)4/h7-9H,5-6,10H2,1-4H3,(H,15,17) CH$LINK: CAS 137-58-6 CH$LINK: INCHIKEY NNJVILVZKWQKPM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004208; Organic compounds; Benzenoids; Benzene and substituted derivatives; Xylenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109507.txt b/BAFG/MSBNK-BAFG-CSL231109507.txt index dcb342dc630..6009f28e614 100644 --- a/BAFG/MSBNK-BAFG-CSL231109507.txt +++ b/BAFG/MSBNK-BAFG-CSL231109507.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCC[N+](C)(C)C CH$IUPAC: InChI=1S/C17H38N/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18(2,3)4/h5-17H2,1-4H3/q+1 CH$LINK: CAS 10182-92-0 CH$LINK: INCHIKEY GLFDLEXFOHUASB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095070.txt b/BAFG/MSBNK-BAFG-CSL2311095070.txt index be8544ac355..d3874ac9980 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095070.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095070.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)CC(=O)Nc1c(C)cccc1C CH$IUPAC: InChI=1S/C14H22N2O/c1-5-16(6-2)10-13(17)15-14-11(3)8-7-9-12(14)4/h7-9H,5-6,10H2,1-4H3,(H,15,17) CH$LINK: CAS 137-58-6 CH$LINK: INCHIKEY NNJVILVZKWQKPM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004208; Organic compounds; Benzenoids; Benzene and substituted derivatives; Xylenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095071.txt b/BAFG/MSBNK-BAFG-CSL2311095071.txt index fa37a47d18e..db84c4a52be 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095071.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095071.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)CC(=O)Nc1c(C)cccc1C CH$IUPAC: InChI=1S/C14H22N2O/c1-5-16(6-2)10-13(17)15-14-11(3)8-7-9-12(14)4/h7-9H,5-6,10H2,1-4H3,(H,15,17) CH$LINK: CAS 137-58-6 CH$LINK: INCHIKEY NNJVILVZKWQKPM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004208; Organic compounds; Benzenoids; Benzene and substituted derivatives; Xylenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095072.txt b/BAFG/MSBNK-BAFG-CSL2311095072.txt index 9744023262c..8dfe8f7d54d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095072.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095072.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)CC(=O)Nc1c(C)cccc1C CH$IUPAC: InChI=1S/C14H22N2O/c1-5-16(6-2)10-13(17)15-14-11(3)8-7-9-12(14)4/h7-9H,5-6,10H2,1-4H3,(H,15,17) CH$LINK: CAS 137-58-6 CH$LINK: INCHIKEY NNJVILVZKWQKPM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004208; Organic compounds; Benzenoids; Benzene and substituted derivatives; Xylenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095073.txt b/BAFG/MSBNK-BAFG-CSL2311095073.txt index eae8bf97950..129bb82bed2 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095073.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095073.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)CC(=O)Nc1c(C)cccc1C CH$IUPAC: InChI=1S/C14H22N2O/c1-5-16(6-2)10-13(17)15-14-11(3)8-7-9-12(14)4/h7-9H,5-6,10H2,1-4H3,(H,15,17) CH$LINK: CAS 137-58-6 CH$LINK: INCHIKEY NNJVILVZKWQKPM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004208; Organic compounds; Benzenoids; Benzene and substituted derivatives; Xylenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095074.txt b/BAFG/MSBNK-BAFG-CSL2311095074.txt index 05105a1ef51..43c2b14511e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095074.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095074.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)CC(=O)Nc1c(C)cccc1C CH$IUPAC: InChI=1S/C14H22N2O/c1-5-16(6-2)10-13(17)15-14-11(3)8-7-9-12(14)4/h7-9H,5-6,10H2,1-4H3,(H,15,17) CH$LINK: CAS 137-58-6 CH$LINK: INCHIKEY NNJVILVZKWQKPM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004208; Organic compounds; Benzenoids; Benzene and substituted derivatives; Xylenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095075.txt b/BAFG/MSBNK-BAFG-CSL2311095075.txt index 2752d0a1eb8..cfd7f565de1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095075.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095075.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)CC(=O)Nc1c(C)cccc1C CH$IUPAC: InChI=1S/C14H22N2O/c1-5-16(6-2)10-13(17)15-14-11(3)8-7-9-12(14)4/h7-9H,5-6,10H2,1-4H3,(H,15,17) CH$LINK: CAS 137-58-6 CH$LINK: INCHIKEY NNJVILVZKWQKPM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004208; Organic compounds; Benzenoids; Benzene and substituted derivatives; Xylenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095076.txt b/BAFG/MSBNK-BAFG-CSL2311095076.txt index abec39c82bd..91bd779ea97 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095076.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095076.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1ccc2c(c1)C(=O)OC23c4ccc(O)cc4Oc5cc(O)ccc35 CH$IUPAC: InChI=1S/C20H13NO5/c21-10-1-4-14-13(7-10)19(24)26-20(14)15-5-2-11(22)8-17(15)25-18-9-12(23)3-6-16(18)20/h1-9,22-23H,21H2 CH$LINK: CAS 3326-34-9 CH$LINK: INCHIKEY GZAJOEGTZDUSKS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003410; Organic compounds; Organoheterocyclic compounds; Benzopyrans; 1-benzopyrans AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095077.txt b/BAFG/MSBNK-BAFG-CSL2311095077.txt index 1c36c184fd4..eebc07bb872 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095077.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095077.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1ccc2c(c1)C(=O)OC23c4ccc(O)cc4Oc5cc(O)ccc35 CH$IUPAC: InChI=1S/C20H13NO5/c21-10-1-4-14-13(7-10)19(24)26-20(14)15-5-2-11(22)8-17(15)25-18-9-12(23)3-6-16(18)20/h1-9,22-23H,21H2 CH$LINK: CAS 3326-34-9 CH$LINK: INCHIKEY GZAJOEGTZDUSKS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003410; Organic compounds; Organoheterocyclic compounds; Benzopyrans; 1-benzopyrans AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095078.txt b/BAFG/MSBNK-BAFG-CSL2311095078.txt index 0739a9629dc..58d5307a002 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095078.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095078.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1ccc2c(c1)C(=O)OC23c4ccc(O)cc4Oc5cc(O)ccc35 CH$IUPAC: InChI=1S/C20H13NO5/c21-10-1-4-14-13(7-10)19(24)26-20(14)15-5-2-11(22)8-17(15)25-18-9-12(23)3-6-16(18)20/h1-9,22-23H,21H2 CH$LINK: CAS 3326-34-9 CH$LINK: INCHIKEY GZAJOEGTZDUSKS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003410; Organic compounds; Organoheterocyclic compounds; Benzopyrans; 1-benzopyrans AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095079.txt b/BAFG/MSBNK-BAFG-CSL2311095079.txt index 6dbb19ab9f1..211e6425204 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095079.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095079.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1ccc2c(c1)C(=O)OC23c4ccc(O)cc4Oc5cc(O)ccc35 CH$IUPAC: InChI=1S/C20H13NO5/c21-10-1-4-14-13(7-10)19(24)26-20(14)15-5-2-11(22)8-17(15)25-18-9-12(23)3-6-16(18)20/h1-9,22-23H,21H2 CH$LINK: CAS 3326-34-9 CH$LINK: INCHIKEY GZAJOEGTZDUSKS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003410; Organic compounds; Organoheterocyclic compounds; Benzopyrans; 1-benzopyrans AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109508.txt b/BAFG/MSBNK-BAFG-CSL231109508.txt index 586ffefcbad..202cf8b4ce5 100644 --- a/BAFG/MSBNK-BAFG-CSL231109508.txt +++ b/BAFG/MSBNK-BAFG-CSL231109508.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCC[N+](C)(C)C CH$IUPAC: InChI=1S/C17H38N/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18(2,3)4/h5-17H2,1-4H3/q+1 CH$LINK: CAS 10182-92-0 CH$LINK: INCHIKEY GLFDLEXFOHUASB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095080.txt b/BAFG/MSBNK-BAFG-CSL2311095080.txt index 05117a21a77..23c8fcae5f1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095080.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095080.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1ccc2c(c1)C(=O)OC23c4ccc(O)cc4Oc5cc(O)ccc35 CH$IUPAC: InChI=1S/C20H13NO5/c21-10-1-4-14-13(7-10)19(24)26-20(14)15-5-2-11(22)8-17(15)25-18-9-12(23)3-6-16(18)20/h1-9,22-23H,21H2 CH$LINK: CAS 3326-34-9 CH$LINK: INCHIKEY GZAJOEGTZDUSKS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003410; Organic compounds; Organoheterocyclic compounds; Benzopyrans; 1-benzopyrans AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095081.txt b/BAFG/MSBNK-BAFG-CSL2311095081.txt index 58c7b61d31c..3c8db7a63b9 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095081.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095081.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1ccc2c(c1)C(=O)OC23c4ccc(O)cc4Oc5cc(O)ccc35 CH$IUPAC: InChI=1S/C20H13NO5/c21-10-1-4-14-13(7-10)19(24)26-20(14)15-5-2-11(22)8-17(15)25-18-9-12(23)3-6-16(18)20/h1-9,22-23H,21H2 CH$LINK: CAS 3326-34-9 CH$LINK: INCHIKEY GZAJOEGTZDUSKS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003410; Organic compounds; Organoheterocyclic compounds; Benzopyrans; 1-benzopyrans AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095082.txt b/BAFG/MSBNK-BAFG-CSL2311095082.txt index 6cad06ed30a..65e5f19bae3 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095082.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095082.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1ccc2c(c1)C(=O)OC23c4ccc(O)cc4Oc5cc(O)ccc35 CH$IUPAC: InChI=1S/C20H13NO5/c21-10-1-4-14-13(7-10)19(24)26-20(14)15-5-2-11(22)8-17(15)25-18-9-12(23)3-6-16(18)20/h1-9,22-23H,21H2 CH$LINK: CAS 3326-34-9 CH$LINK: INCHIKEY GZAJOEGTZDUSKS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003410; Organic compounds; Organoheterocyclic compounds; Benzopyrans; 1-benzopyrans AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095083.txt b/BAFG/MSBNK-BAFG-CSL2311095083.txt index dec446d109d..6dac40b6216 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095083.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095083.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1ccc2c(c1)C(=O)OC23c4ccc(O)cc4Oc5cc(O)ccc35 CH$IUPAC: InChI=1S/C20H13NO5/c21-10-1-4-14-13(7-10)19(24)26-20(14)15-5-2-11(22)8-17(15)25-18-9-12(23)3-6-16(18)20/h1-9,22-23H,21H2 CH$LINK: CAS 3326-34-9 CH$LINK: INCHIKEY GZAJOEGTZDUSKS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003410; Organic compounds; Organoheterocyclic compounds; Benzopyrans; 1-benzopyrans AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095084.txt b/BAFG/MSBNK-BAFG-CSL2311095084.txt index fb0f6d9f55f..213a401e92d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095084.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095084.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1ccc2c(c1)C(=O)OC23c4ccc(O)cc4Oc5cc(O)ccc35 CH$IUPAC: InChI=1S/C20H13NO5/c21-10-1-4-14-13(7-10)19(24)26-20(14)15-5-2-11(22)8-17(15)25-18-9-12(23)3-6-16(18)20/h1-9,22-23H,21H2 CH$LINK: CAS 3326-34-9 CH$LINK: INCHIKEY GZAJOEGTZDUSKS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003410; Organic compounds; Organoheterocyclic compounds; Benzopyrans; 1-benzopyrans AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095085.txt b/BAFG/MSBNK-BAFG-CSL2311095085.txt index 16b3ef8a4b1..cdd8b8e4e8f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095085.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095085.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1ccc2c(c1)C(=O)OC23c4ccc(O)cc4Oc5cc(O)ccc35 CH$IUPAC: InChI=1S/C20H13NO5/c21-10-1-4-14-13(7-10)19(24)26-20(14)15-5-2-11(22)8-17(15)25-18-9-12(23)3-6-16(18)20/h1-9,22-23H,21H2 CH$LINK: CAS 3326-34-9 CH$LINK: INCHIKEY GZAJOEGTZDUSKS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003410; Organic compounds; Organoheterocyclic compounds; Benzopyrans; 1-benzopyrans AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095086.txt b/BAFG/MSBNK-BAFG-CSL2311095086.txt index 1d9962622c2..91c5d6d306b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095086.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095086.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1ccc2c(c1)C(=O)OC23c4ccc(O)cc4Oc5cc(O)ccc35 CH$IUPAC: InChI=1S/C20H13NO5/c21-10-1-4-14-13(7-10)19(24)26-20(14)15-5-2-11(22)8-17(15)25-18-9-12(23)3-6-16(18)20/h1-9,22-23H,21H2 CH$LINK: CAS 3326-34-9 CH$LINK: INCHIKEY GZAJOEGTZDUSKS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003410; Organic compounds; Organoheterocyclic compounds; Benzopyrans; 1-benzopyrans AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095087.txt b/BAFG/MSBNK-BAFG-CSL2311095087.txt index b65d57adfa8..d76179bca3e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095087.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095087.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1ccc2c(c1)C(=O)OC23c4ccc(O)cc4Oc5cc(O)ccc35 CH$IUPAC: InChI=1S/C20H13NO5/c21-10-1-4-14-13(7-10)19(24)26-20(14)15-5-2-11(22)8-17(15)25-18-9-12(23)3-6-16(18)20/h1-9,22-23H,21H2 CH$LINK: CAS 3326-34-9 CH$LINK: INCHIKEY GZAJOEGTZDUSKS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003410; Organic compounds; Organoheterocyclic compounds; Benzopyrans; 1-benzopyrans AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095088.txt b/BAFG/MSBNK-BAFG-CSL2311095088.txt index ec745deaf4b..a1c6500065b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095088.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095088.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1ccc2c(c1)C(=O)OC23c4ccc(O)cc4Oc5cc(O)ccc35 CH$IUPAC: InChI=1S/C20H13NO5/c21-10-1-4-14-13(7-10)19(24)26-20(14)15-5-2-11(22)8-17(15)25-18-9-12(23)3-6-16(18)20/h1-9,22-23H,21H2 CH$LINK: CAS 3326-34-9 CH$LINK: INCHIKEY GZAJOEGTZDUSKS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003410; Organic compounds; Organoheterocyclic compounds; Benzopyrans; 1-benzopyrans AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095089.txt b/BAFG/MSBNK-BAFG-CSL2311095089.txt index b8cb3c8eb4e..8a3d51c0443 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095089.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095089.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1ccc2c(c1)C(=O)OC23c4ccc(O)cc4Oc5cc(O)ccc35 CH$IUPAC: InChI=1S/C20H13NO5/c21-10-1-4-14-13(7-10)19(24)26-20(14)15-5-2-11(22)8-17(15)25-18-9-12(23)3-6-16(18)20/h1-9,22-23H,21H2 CH$LINK: CAS 3326-34-9 CH$LINK: INCHIKEY GZAJOEGTZDUSKS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003410; Organic compounds; Organoheterocyclic compounds; Benzopyrans; 1-benzopyrans AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109509.txt b/BAFG/MSBNK-BAFG-CSL231109509.txt index b2057b67abf..e53ad198c3a 100644 --- a/BAFG/MSBNK-BAFG-CSL231109509.txt +++ b/BAFG/MSBNK-BAFG-CSL231109509.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCC[N+](C)(C)C CH$IUPAC: InChI=1S/C17H38N/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18(2,3)4/h5-17H2,1-4H3/q+1 CH$LINK: CAS 10182-92-0 CH$LINK: INCHIKEY GLFDLEXFOHUASB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095090.txt b/BAFG/MSBNK-BAFG-CSL2311095090.txt index 9b9190cf309..a5f4191a515 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095090.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095090.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1ccc2c(c1)C(=O)OC23c4ccc(O)cc4Oc5cc(O)ccc35 CH$IUPAC: InChI=1S/C20H13NO5/c21-10-1-4-14-13(7-10)19(24)26-20(14)15-5-2-11(22)8-17(15)25-18-9-12(23)3-6-16(18)20/h1-9,22-23H,21H2 CH$LINK: CAS 3326-34-9 CH$LINK: INCHIKEY GZAJOEGTZDUSKS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003410; Organic compounds; Organoheterocyclic compounds; Benzopyrans; 1-benzopyrans AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095091.txt b/BAFG/MSBNK-BAFG-CSL2311095091.txt index 9c793140256..43d4d355743 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095091.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095091.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1ccc2c(c1)C(=O)OC23c4ccc(O)cc4Oc5cc(O)ccc35 CH$IUPAC: InChI=1S/C20H13NO5/c21-10-1-4-14-13(7-10)19(24)26-20(14)15-5-2-11(22)8-17(15)25-18-9-12(23)3-6-16(18)20/h1-9,22-23H,21H2 CH$LINK: CAS 3326-34-9 CH$LINK: INCHIKEY GZAJOEGTZDUSKS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003410; Organic compounds; Organoheterocyclic compounds; Benzopyrans; 1-benzopyrans AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095092.txt b/BAFG/MSBNK-BAFG-CSL2311095092.txt index 5df648e025c..56b32143ae3 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095092.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095092.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(c(O)c1)C(=O)c2ccccc2 CH$IUPAC: InChI=1S/C13H10O3/c14-10-6-7-11(12(15)8-10)13(16)9-4-2-1-3-5-9/h1-8,14-15H CH$LINK: CAS 131-56-6 CH$LINK: INCHIKEY ZXDDPOHVAMWLBH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095093.txt b/BAFG/MSBNK-BAFG-CSL2311095093.txt index 81e49f2432d..ef0fc6ea4be 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095093.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095093.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(c(O)c1)C(=O)c2ccccc2 CH$IUPAC: InChI=1S/C13H10O3/c14-10-6-7-11(12(15)8-10)13(16)9-4-2-1-3-5-9/h1-8,14-15H CH$LINK: CAS 131-56-6 CH$LINK: INCHIKEY ZXDDPOHVAMWLBH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095094.txt b/BAFG/MSBNK-BAFG-CSL2311095094.txt index 7bf1257e9df..0ac1c3098bc 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095094.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095094.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(c(O)c1)C(=O)c2ccccc2 CH$IUPAC: InChI=1S/C13H10O3/c14-10-6-7-11(12(15)8-10)13(16)9-4-2-1-3-5-9/h1-8,14-15H CH$LINK: CAS 131-56-6 CH$LINK: INCHIKEY ZXDDPOHVAMWLBH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095095.txt b/BAFG/MSBNK-BAFG-CSL2311095095.txt index 6ed172517d0..e6a3c3092ce 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095095.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095095.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(c(O)c1)C(=O)c2ccccc2 CH$IUPAC: InChI=1S/C13H10O3/c14-10-6-7-11(12(15)8-10)13(16)9-4-2-1-3-5-9/h1-8,14-15H CH$LINK: CAS 131-56-6 CH$LINK: INCHIKEY ZXDDPOHVAMWLBH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095096.txt b/BAFG/MSBNK-BAFG-CSL2311095096.txt index 2871811c4a1..16131da9e5d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095096.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095096.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(c(O)c1)C(=O)c2ccccc2 CH$IUPAC: InChI=1S/C13H10O3/c14-10-6-7-11(12(15)8-10)13(16)9-4-2-1-3-5-9/h1-8,14-15H CH$LINK: CAS 131-56-6 CH$LINK: INCHIKEY ZXDDPOHVAMWLBH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095097.txt b/BAFG/MSBNK-BAFG-CSL2311095097.txt index 866a717f85c..1256f61beaf 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095097.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095097.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(c(O)c1)C(=O)c2ccccc2 CH$IUPAC: InChI=1S/C13H10O3/c14-10-6-7-11(12(15)8-10)13(16)9-4-2-1-3-5-9/h1-8,14-15H CH$LINK: CAS 131-56-6 CH$LINK: INCHIKEY ZXDDPOHVAMWLBH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095098.txt b/BAFG/MSBNK-BAFG-CSL2311095098.txt index 402b47870b5..90a3e88851c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095098.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095098.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(c(O)c1)C(=O)c2ccccc2 CH$IUPAC: InChI=1S/C13H10O3/c14-10-6-7-11(12(15)8-10)13(16)9-4-2-1-3-5-9/h1-8,14-15H CH$LINK: CAS 131-56-6 CH$LINK: INCHIKEY ZXDDPOHVAMWLBH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095099.txt b/BAFG/MSBNK-BAFG-CSL2311095099.txt index 171c777f2e3..bf5079c57c7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095099.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095099.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(c(O)c1)C(=O)c2ccccc2 CH$IUPAC: InChI=1S/C13H10O3/c14-10-6-7-11(12(15)8-10)13(16)9-4-2-1-3-5-9/h1-8,14-15H CH$LINK: CAS 131-56-6 CH$LINK: INCHIKEY ZXDDPOHVAMWLBH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23110951.txt b/BAFG/MSBNK-BAFG-CSL23110951.txt index 2e1ab2dd965..5d8b44f642e 100644 --- a/BAFG/MSBNK-BAFG-CSL23110951.txt +++ b/BAFG/MSBNK-BAFG-CSL23110951.txt @@ -13,6 +13,7 @@ CH$EXACT_MASS: 254.1903 CH$SMILES: CC(c1ccccc1)C(c2ccccc2)[N+](C)(C)C CH$IUPAC: InChI=1S/C18H24N/c1-15(16-11-7-5-8-12-16)18(19(2,3)4)17-13-9-6-10-14-17/h5-15,18H,1-4H3/q+1 CH$LINK: INCHIKEY UAMJPHUIMPFLOK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000253; Organic compounds; Phenylpropanoids and polyketides; Stilbenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109510.txt b/BAFG/MSBNK-BAFG-CSL231109510.txt index 7f535ecb1df..617e68ed088 100644 --- a/BAFG/MSBNK-BAFG-CSL231109510.txt +++ b/BAFG/MSBNK-BAFG-CSL231109510.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCC[N+](C)(C)C CH$IUPAC: InChI=1S/C17H38N/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18(2,3)4/h5-17H2,1-4H3/q+1 CH$LINK: CAS 10182-92-0 CH$LINK: INCHIKEY GLFDLEXFOHUASB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095100.txt b/BAFG/MSBNK-BAFG-CSL2311095100.txt index 7983d7d63ef..b86402926d9 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095100.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095100.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(c(O)c1)C(=O)c2ccccc2 CH$IUPAC: InChI=1S/C13H10O3/c14-10-6-7-11(12(15)8-10)13(16)9-4-2-1-3-5-9/h1-8,14-15H CH$LINK: CAS 131-56-6 CH$LINK: INCHIKEY ZXDDPOHVAMWLBH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095101.txt b/BAFG/MSBNK-BAFG-CSL2311095101.txt index 7d2cc671845..c656cf2aef9 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095101.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095101.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(c(O)c1)C(=O)c2ccccc2 CH$IUPAC: InChI=1S/C13H10O3/c14-10-6-7-11(12(15)8-10)13(16)9-4-2-1-3-5-9/h1-8,14-15H CH$LINK: CAS 131-56-6 CH$LINK: INCHIKEY ZXDDPOHVAMWLBH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095102.txt b/BAFG/MSBNK-BAFG-CSL2311095102.txt index d37c5457f0d..2adb0d7d551 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095102.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095102.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(c(O)c1)C(=O)c2ccccc2 CH$IUPAC: InChI=1S/C13H10O3/c14-10-6-7-11(12(15)8-10)13(16)9-4-2-1-3-5-9/h1-8,14-15H CH$LINK: CAS 131-56-6 CH$LINK: INCHIKEY ZXDDPOHVAMWLBH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095103.txt b/BAFG/MSBNK-BAFG-CSL2311095103.txt index 17f7887a767..d4a738308df 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095103.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095103.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(c(O)c1)C(=O)c2ccccc2 CH$IUPAC: InChI=1S/C13H10O3/c14-10-6-7-11(12(15)8-10)13(16)9-4-2-1-3-5-9/h1-8,14-15H CH$LINK: CAS 131-56-6 CH$LINK: INCHIKEY ZXDDPOHVAMWLBH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095104.txt b/BAFG/MSBNK-BAFG-CSL2311095104.txt index ea9f4dd6a08..1d3352294e5 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095104.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095104.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(c(O)c1)C(=O)c2ccccc2 CH$IUPAC: InChI=1S/C13H10O3/c14-10-6-7-11(12(15)8-10)13(16)9-4-2-1-3-5-9/h1-8,14-15H CH$LINK: CAS 131-56-6 CH$LINK: INCHIKEY ZXDDPOHVAMWLBH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095105.txt b/BAFG/MSBNK-BAFG-CSL2311095105.txt index f1675ab5673..5820a0803d2 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095105.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095105.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(c(O)c1)C(=O)c2ccccc2 CH$IUPAC: InChI=1S/C13H10O3/c14-10-6-7-11(12(15)8-10)13(16)9-4-2-1-3-5-9/h1-8,14-15H CH$LINK: CAS 131-56-6 CH$LINK: INCHIKEY ZXDDPOHVAMWLBH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095106.txt b/BAFG/MSBNK-BAFG-CSL2311095106.txt index 5a2d3f5b6eb..ef9bef18a48 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095106.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095106.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(c(O)c1)C(=O)c2ccccc2 CH$IUPAC: InChI=1S/C13H10O3/c14-10-6-7-11(12(15)8-10)13(16)9-4-2-1-3-5-9/h1-8,14-15H CH$LINK: CAS 131-56-6 CH$LINK: INCHIKEY ZXDDPOHVAMWLBH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095107.txt b/BAFG/MSBNK-BAFG-CSL2311095107.txt index 1798f86a2ec..8604e703916 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095107.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095107.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(c(O)c1)C(=O)c2ccccc2 CH$IUPAC: InChI=1S/C13H10O3/c14-10-6-7-11(12(15)8-10)13(16)9-4-2-1-3-5-9/h1-8,14-15H CH$LINK: CAS 131-56-6 CH$LINK: INCHIKEY ZXDDPOHVAMWLBH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095108.txt b/BAFG/MSBNK-BAFG-CSL2311095108.txt index d92c6f35926..efa109eccda 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095108.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095108.txt @@ -15,6 +15,7 @@ CH$SMILES: CNCC1=CC=C(O1)CSCCNC(=C[N+](=O)[O-])NC CH$IUPAC: InChI=1S/C12H20N4O3S/c1-13-7-10-3-4-11(19-10)9-20-6-5-15-12(14-2)8-16(17)18/h3-4,8,13-15H,5-7,9H2,1-2H3 CH$LINK: CAS 66357-25-3 CH$LINK: INCHIKEY WZLBVRXZNDXPPW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095109.txt b/BAFG/MSBNK-BAFG-CSL2311095109.txt index 4abf61bdf67..ed15e797a71 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095109.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095109.txt @@ -15,6 +15,7 @@ CH$SMILES: CNCC1=CC=C(O1)CSCCNC(=C[N+](=O)[O-])NC CH$IUPAC: InChI=1S/C12H20N4O3S/c1-13-7-10-3-4-11(19-10)9-20-6-5-15-12(14-2)8-16(17)18/h3-4,8,13-15H,5-7,9H2,1-2H3 CH$LINK: CAS 66357-25-3 CH$LINK: INCHIKEY WZLBVRXZNDXPPW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109511.txt b/BAFG/MSBNK-BAFG-CSL231109511.txt index f20bede3747..565716ee095 100644 --- a/BAFG/MSBNK-BAFG-CSL231109511.txt +++ b/BAFG/MSBNK-BAFG-CSL231109511.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCC[N+](C)(C)C CH$IUPAC: InChI=1S/C17H38N/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18(2,3)4/h5-17H2,1-4H3/q+1 CH$LINK: CAS 10182-92-0 CH$LINK: INCHIKEY GLFDLEXFOHUASB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095110.txt b/BAFG/MSBNK-BAFG-CSL2311095110.txt index 0df9d05ef8d..915869f57a9 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095110.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095110.txt @@ -15,6 +15,7 @@ CH$SMILES: CNCC1=CC=C(O1)CSCCNC(=C[N+](=O)[O-])NC CH$IUPAC: InChI=1S/C12H20N4O3S/c1-13-7-10-3-4-11(19-10)9-20-6-5-15-12(14-2)8-16(17)18/h3-4,8,13-15H,5-7,9H2,1-2H3 CH$LINK: CAS 66357-25-3 CH$LINK: INCHIKEY WZLBVRXZNDXPPW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095111.txt b/BAFG/MSBNK-BAFG-CSL2311095111.txt index bd5b75f0a8f..04ab3355bc3 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095111.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095111.txt @@ -15,6 +15,7 @@ CH$SMILES: CNCC1=CC=C(O1)CSCCNC(=C[N+](=O)[O-])NC CH$IUPAC: InChI=1S/C12H20N4O3S/c1-13-7-10-3-4-11(19-10)9-20-6-5-15-12(14-2)8-16(17)18/h3-4,8,13-15H,5-7,9H2,1-2H3 CH$LINK: CAS 66357-25-3 CH$LINK: INCHIKEY WZLBVRXZNDXPPW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095112.txt b/BAFG/MSBNK-BAFG-CSL2311095112.txt index e368c42bcca..5457d01e05f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095112.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095112.txt @@ -15,6 +15,7 @@ CH$SMILES: CNCC1=CC=C(O1)CSCCNC(=C[N+](=O)[O-])NC CH$IUPAC: InChI=1S/C12H20N4O3S/c1-13-7-10-3-4-11(19-10)9-20-6-5-15-12(14-2)8-16(17)18/h3-4,8,13-15H,5-7,9H2,1-2H3 CH$LINK: CAS 66357-25-3 CH$LINK: INCHIKEY WZLBVRXZNDXPPW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095113.txt b/BAFG/MSBNK-BAFG-CSL2311095113.txt index 26ab2976419..900dacb3362 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095113.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095113.txt @@ -15,6 +15,7 @@ CH$SMILES: CNCC1=CC=C(O1)CSCCNC(=C[N+](=O)[O-])NC CH$IUPAC: InChI=1S/C12H20N4O3S/c1-13-7-10-3-4-11(19-10)9-20-6-5-15-12(14-2)8-16(17)18/h3-4,8,13-15H,5-7,9H2,1-2H3 CH$LINK: CAS 66357-25-3 CH$LINK: INCHIKEY WZLBVRXZNDXPPW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095114.txt b/BAFG/MSBNK-BAFG-CSL2311095114.txt index 7a250a748b1..a78d3dd16fa 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095114.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095114.txt @@ -15,6 +15,7 @@ CH$SMILES: CNCC1=CC=C(O1)CSCCNC(=C[N+](=O)[O-])NC CH$IUPAC: InChI=1S/C12H20N4O3S/c1-13-7-10-3-4-11(19-10)9-20-6-5-15-12(14-2)8-16(17)18/h3-4,8,13-15H,5-7,9H2,1-2H3 CH$LINK: CAS 66357-25-3 CH$LINK: INCHIKEY WZLBVRXZNDXPPW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095115.txt b/BAFG/MSBNK-BAFG-CSL2311095115.txt index 9b9d4ae71a4..7d7abba3b72 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095115.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095115.txt @@ -15,6 +15,7 @@ CH$SMILES: CNCC1=CC=C(O1)CSCCNC(=C[N+](=O)[O-])NC CH$IUPAC: InChI=1S/C12H20N4O3S/c1-13-7-10-3-4-11(19-10)9-20-6-5-15-12(14-2)8-16(17)18/h3-4,8,13-15H,5-7,9H2,1-2H3 CH$LINK: CAS 66357-25-3 CH$LINK: INCHIKEY WZLBVRXZNDXPPW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095116.txt b/BAFG/MSBNK-BAFG-CSL2311095116.txt index 279525871ef..b33711488c2 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095116.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095116.txt @@ -15,6 +15,7 @@ CH$SMILES: CNCC1=CC=C(O1)CSCCNC(=C[N+](=O)[O-])NC CH$IUPAC: InChI=1S/C12H20N4O3S/c1-13-7-10-3-4-11(19-10)9-20-6-5-15-12(14-2)8-16(17)18/h3-4,8,13-15H,5-7,9H2,1-2H3 CH$LINK: CAS 66357-25-3 CH$LINK: INCHIKEY WZLBVRXZNDXPPW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095117.txt b/BAFG/MSBNK-BAFG-CSL2311095117.txt index de48241dc84..67a3fc8eee1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095117.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095117.txt @@ -15,6 +15,7 @@ CH$SMILES: CNCC1=CC=C(O1)CSCCNC(=C[N+](=O)[O-])NC CH$IUPAC: InChI=1S/C12H20N4O3S/c1-13-7-10-3-4-11(19-10)9-20-6-5-15-12(14-2)8-16(17)18/h3-4,8,13-15H,5-7,9H2,1-2H3 CH$LINK: CAS 66357-25-3 CH$LINK: INCHIKEY WZLBVRXZNDXPPW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095118.txt b/BAFG/MSBNK-BAFG-CSL2311095118.txt index 0ade9ee8b97..dd9fac5cbfd 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095118.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095118.txt @@ -15,6 +15,7 @@ CH$SMILES: CNCC1=CC=C(O1)CSCCNC(=C[N+](=O)[O-])NC CH$IUPAC: InChI=1S/C12H20N4O3S/c1-13-7-10-3-4-11(19-10)9-20-6-5-15-12(14-2)8-16(17)18/h3-4,8,13-15H,5-7,9H2,1-2H3 CH$LINK: CAS 66357-25-3 CH$LINK: INCHIKEY WZLBVRXZNDXPPW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095119.txt b/BAFG/MSBNK-BAFG-CSL2311095119.txt index 7591c78f145..abac1f6fa5e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095119.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095119.txt @@ -15,6 +15,7 @@ CH$SMILES: CNCC1=CC=C(O1)CSCCNC(=C[N+](=O)[O-])NC CH$IUPAC: InChI=1S/C12H20N4O3S/c1-13-7-10-3-4-11(19-10)9-20-6-5-15-12(14-2)8-16(17)18/h3-4,8,13-15H,5-7,9H2,1-2H3 CH$LINK: CAS 66357-25-3 CH$LINK: INCHIKEY WZLBVRXZNDXPPW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109512.txt b/BAFG/MSBNK-BAFG-CSL231109512.txt index 1c9b91541f4..a16ce68634b 100644 --- a/BAFG/MSBNK-BAFG-CSL231109512.txt +++ b/BAFG/MSBNK-BAFG-CSL231109512.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCC[N+](C)(C)C CH$IUPAC: InChI=1S/C17H38N/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18(2,3)4/h5-17H2,1-4H3/q+1 CH$LINK: CAS 10182-92-0 CH$LINK: INCHIKEY GLFDLEXFOHUASB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095120.txt b/BAFG/MSBNK-BAFG-CSL2311095120.txt index 7a93d2dd76b..b8143099d7e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095120.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095120.txt @@ -15,6 +15,7 @@ CH$SMILES: CNCC1=CC=C(O1)CSCCNC(=C[N+](=O)[O-])NC CH$IUPAC: InChI=1S/C12H20N4O3S/c1-13-7-10-3-4-11(19-10)9-20-6-5-15-12(14-2)8-16(17)18/h3-4,8,13-15H,5-7,9H2,1-2H3 CH$LINK: CAS 66357-25-3 CH$LINK: INCHIKEY WZLBVRXZNDXPPW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095121.txt b/BAFG/MSBNK-BAFG-CSL2311095121.txt index 6758786979f..e2b3202aeb1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095121.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095121.txt @@ -15,6 +15,7 @@ CH$SMILES: CNCC1=CC=C(O1)CSCCNC(=C[N+](=O)[O-])NC CH$IUPAC: InChI=1S/C12H20N4O3S/c1-13-7-10-3-4-11(19-10)9-20-6-5-15-12(14-2)8-16(17)18/h3-4,8,13-15H,5-7,9H2,1-2H3 CH$LINK: CAS 66357-25-3 CH$LINK: INCHIKEY WZLBVRXZNDXPPW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095122.txt b/BAFG/MSBNK-BAFG-CSL2311095122.txt index 7c957028de0..a3309c766c7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095122.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095122.txt @@ -15,6 +15,7 @@ CH$SMILES: CNCC1=CC=C(O1)CSCCNC(=C[N+](=O)[O-])NC CH$IUPAC: InChI=1S/C12H20N4O3S/c1-13-7-10-3-4-11(19-10)9-20-6-5-15-12(14-2)8-16(17)18/h3-4,8,13-15H,5-7,9H2,1-2H3 CH$LINK: CAS 66357-25-3 CH$LINK: INCHIKEY WZLBVRXZNDXPPW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095123.txt b/BAFG/MSBNK-BAFG-CSL2311095123.txt index ebee311cc12..94e673b4811 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095123.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095123.txt @@ -15,6 +15,7 @@ CH$SMILES: CNCC1=CC=C(O1)CSCCNC(=C[N+](=O)[O-])NC CH$IUPAC: InChI=1S/C12H20N4O3S/c1-13-7-10-3-4-11(19-10)9-20-6-5-15-12(14-2)8-16(17)18/h3-4,8,13-15H,5-7,9H2,1-2H3 CH$LINK: CAS 66357-25-3 CH$LINK: INCHIKEY WZLBVRXZNDXPPW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095124.txt b/BAFG/MSBNK-BAFG-CSL2311095124.txt index f687b688830..5631158efa9 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095124.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095124.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12CCC(=O)C=C1CC[C@H]3[C@@H]4CC[C@](O)(C(=O)CO)[C@@]4(C)CC(=O)[C@ CH$IUPAC: InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-15,18,22,26H,3-8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1 CH$LINK: CAS 53-06-5 CH$LINK: INCHIKEY MFYSYFVPBJMHGN-ZPOLXVRWSA-N +CH$LINK: ChemOnt CHEMONTID:0001295; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Hydroxysteroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095125.txt b/BAFG/MSBNK-BAFG-CSL2311095125.txt index 9a2eee313f2..3812856d58b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095125.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095125.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12CCC(=O)C=C1CC[C@H]3[C@@H]4CC[C@](O)(C(=O)CO)[C@@]4(C)CC(=O)[C@ CH$IUPAC: InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-15,18,22,26H,3-8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1 CH$LINK: CAS 53-06-5 CH$LINK: INCHIKEY MFYSYFVPBJMHGN-ZPOLXVRWSA-N +CH$LINK: ChemOnt CHEMONTID:0001295; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Hydroxysteroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095126.txt b/BAFG/MSBNK-BAFG-CSL2311095126.txt index 0b86a40f721..e4f6ebb43d9 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095126.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095126.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12CCC(=O)C=C1CC[C@H]3[C@@H]4CC[C@](O)(C(=O)CO)[C@@]4(C)CC(=O)[C@ CH$IUPAC: InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-15,18,22,26H,3-8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1 CH$LINK: CAS 53-06-5 CH$LINK: INCHIKEY MFYSYFVPBJMHGN-ZPOLXVRWSA-N +CH$LINK: ChemOnt CHEMONTID:0001295; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Hydroxysteroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095127.txt b/BAFG/MSBNK-BAFG-CSL2311095127.txt index 6b784d49b81..bd5da576136 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095127.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095127.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12CCC(=O)C=C1CC[C@H]3[C@@H]4CC[C@](O)(C(=O)CO)[C@@]4(C)CC(=O)[C@ CH$IUPAC: InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-15,18,22,26H,3-8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1 CH$LINK: CAS 53-06-5 CH$LINK: INCHIKEY MFYSYFVPBJMHGN-ZPOLXVRWSA-N +CH$LINK: ChemOnt CHEMONTID:0001295; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Hydroxysteroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095128.txt b/BAFG/MSBNK-BAFG-CSL2311095128.txt index 850e87b0790..e9bf8bb2a54 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095128.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095128.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12CCC(=O)C=C1CC[C@H]3[C@@H]4CC[C@](O)(C(=O)CO)[C@@]4(C)CC(=O)[C@ CH$IUPAC: InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-15,18,22,26H,3-8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1 CH$LINK: CAS 53-06-5 CH$LINK: INCHIKEY MFYSYFVPBJMHGN-ZPOLXVRWSA-N +CH$LINK: ChemOnt CHEMONTID:0001295; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Hydroxysteroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095129.txt b/BAFG/MSBNK-BAFG-CSL2311095129.txt index adecff118f3..5ab39503524 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095129.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095129.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12CCC(=O)C=C1CC[C@H]3[C@@H]4CC[C@](O)(C(=O)CO)[C@@]4(C)CC(=O)[C@ CH$IUPAC: InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-15,18,22,26H,3-8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1 CH$LINK: CAS 53-06-5 CH$LINK: INCHIKEY MFYSYFVPBJMHGN-ZPOLXVRWSA-N +CH$LINK: ChemOnt CHEMONTID:0001295; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Hydroxysteroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109513.txt b/BAFG/MSBNK-BAFG-CSL231109513.txt index 640959488ff..d3cee7d58f3 100644 --- a/BAFG/MSBNK-BAFG-CSL231109513.txt +++ b/BAFG/MSBNK-BAFG-CSL231109513.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCC[N+](C)(C)C CH$IUPAC: InChI=1S/C17H38N/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18(2,3)4/h5-17H2,1-4H3/q+1 CH$LINK: CAS 10182-92-0 CH$LINK: INCHIKEY GLFDLEXFOHUASB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095130.txt b/BAFG/MSBNK-BAFG-CSL2311095130.txt index e3118a562e8..70e912f1dac 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095130.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095130.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12CCC(=O)C=C1CC[C@H]3[C@@H]4CC[C@](O)(C(=O)CO)[C@@]4(C)CC(=O)[C@ CH$IUPAC: InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-15,18,22,26H,3-8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1 CH$LINK: CAS 53-06-5 CH$LINK: INCHIKEY MFYSYFVPBJMHGN-ZPOLXVRWSA-N +CH$LINK: ChemOnt CHEMONTID:0001295; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Hydroxysteroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095131.txt b/BAFG/MSBNK-BAFG-CSL2311095131.txt index 557893bcefe..cd73b7e39e9 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095131.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095131.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12CCC(=O)C=C1CC[C@H]3[C@@H]4CC[C@](O)(C(=O)CO)[C@@]4(C)CC(=O)[C@ CH$IUPAC: InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-15,18,22,26H,3-8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1 CH$LINK: CAS 53-06-5 CH$LINK: INCHIKEY MFYSYFVPBJMHGN-ZPOLXVRWSA-N +CH$LINK: ChemOnt CHEMONTID:0001295; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Hydroxysteroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095132.txt b/BAFG/MSBNK-BAFG-CSL2311095132.txt index 2f74aa33a07..fc5c462bae7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095132.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095132.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12CCC(=O)C=C1CC[C@H]3[C@@H]4CC[C@](O)(C(=O)CO)[C@@]4(C)CC(=O)[C@ CH$IUPAC: InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-15,18,22,26H,3-8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1 CH$LINK: CAS 53-06-5 CH$LINK: INCHIKEY MFYSYFVPBJMHGN-ZPOLXVRWSA-N +CH$LINK: ChemOnt CHEMONTID:0001295; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Hydroxysteroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095133.txt b/BAFG/MSBNK-BAFG-CSL2311095133.txt index 7418fbc13b4..371ed2638b4 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095133.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095133.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12CCC(=O)C=C1CC[C@H]3[C@@H]4CC[C@](O)(C(=O)CO)[C@@]4(C)CC(=O)[C@ CH$IUPAC: InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-15,18,22,26H,3-8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1 CH$LINK: CAS 53-06-5 CH$LINK: INCHIKEY MFYSYFVPBJMHGN-ZPOLXVRWSA-N +CH$LINK: ChemOnt CHEMONTID:0001295; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Hydroxysteroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095134.txt b/BAFG/MSBNK-BAFG-CSL2311095134.txt index d7f82934fdb..e2b620c02a3 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095134.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095134.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12CCC(=O)C=C1CC[C@H]3[C@@H]4CC[C@](O)(C(=O)CO)[C@@]4(C)CC(=O)[C@ CH$IUPAC: InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-15,18,22,26H,3-8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1 CH$LINK: CAS 53-06-5 CH$LINK: INCHIKEY MFYSYFVPBJMHGN-ZPOLXVRWSA-N +CH$LINK: ChemOnt CHEMONTID:0001295; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Hydroxysteroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095135.txt b/BAFG/MSBNK-BAFG-CSL2311095135.txt index 578e7ce86a0..cfd8da5c2a0 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095135.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095135.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12CCC(=O)C=C1CC[C@H]3[C@@H]4CC[C@](O)(C(=O)CO)[C@@]4(C)CC(=O)[C@ CH$IUPAC: InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-15,18,22,26H,3-8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1 CH$LINK: CAS 53-06-5 CH$LINK: INCHIKEY MFYSYFVPBJMHGN-ZPOLXVRWSA-N +CH$LINK: ChemOnt CHEMONTID:0001295; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Hydroxysteroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095136.txt b/BAFG/MSBNK-BAFG-CSL2311095136.txt index 9fa45374dc5..40efed1fdb3 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095136.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095136.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12CCC(=O)C=C1CC[C@H]3[C@@H]4CC[C@](O)(C(=O)CO)[C@@]4(C)CC(=O)[C@ CH$IUPAC: InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-15,18,22,26H,3-8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1 CH$LINK: CAS 53-06-5 CH$LINK: INCHIKEY MFYSYFVPBJMHGN-ZPOLXVRWSA-N +CH$LINK: ChemOnt CHEMONTID:0001295; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Hydroxysteroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095137.txt b/BAFG/MSBNK-BAFG-CSL2311095137.txt index bfd3cd0e0a2..37470b698ec 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095137.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095137.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12CCC(=O)C=C1CC[C@H]3[C@@H]4CC[C@](O)(C(=O)CO)[C@@]4(C)CC(=O)[C@ CH$IUPAC: InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-15,18,22,26H,3-8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1 CH$LINK: CAS 53-06-5 CH$LINK: INCHIKEY MFYSYFVPBJMHGN-ZPOLXVRWSA-N +CH$LINK: ChemOnt CHEMONTID:0001295; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Hydroxysteroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095138.txt b/BAFG/MSBNK-BAFG-CSL2311095138.txt index e36601f7622..c8c4f3e507a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095138.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095138.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12CCC(=O)C=C1CC[C@H]3[C@@H]4CC[C@](O)(C(=O)CO)[C@@]4(C)CC(=O)[C@ CH$IUPAC: InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-15,18,22,26H,3-8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1 CH$LINK: CAS 53-06-5 CH$LINK: INCHIKEY MFYSYFVPBJMHGN-ZPOLXVRWSA-N +CH$LINK: ChemOnt CHEMONTID:0001295; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Hydroxysteroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095139.txt b/BAFG/MSBNK-BAFG-CSL2311095139.txt index 4688f458e24..aa6242f0eee 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095139.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095139.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12CCC(=O)C=C1CC[C@H]3[C@@H]4CC[C@](O)(C(=O)CO)[C@@]4(C)CC(=O)[C@ CH$IUPAC: InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-15,18,22,26H,3-8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1 CH$LINK: CAS 53-06-5 CH$LINK: INCHIKEY MFYSYFVPBJMHGN-ZPOLXVRWSA-N +CH$LINK: ChemOnt CHEMONTID:0001295; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Hydroxysteroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109514.txt b/BAFG/MSBNK-BAFG-CSL231109514.txt index 2df1989f294..4a30e890518 100644 --- a/BAFG/MSBNK-BAFG-CSL231109514.txt +++ b/BAFG/MSBNK-BAFG-CSL231109514.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCC[N+](C)(C)C CH$IUPAC: InChI=1S/C17H38N/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18(2,3)4/h5-17H2,1-4H3/q+1 CH$LINK: CAS 10182-92-0 CH$LINK: INCHIKEY GLFDLEXFOHUASB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095140.txt b/BAFG/MSBNK-BAFG-CSL2311095140.txt index 8e6f3ebff0e..1558fe5cfac 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095140.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095140.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN1CCN(CC1)c2cc3N(C=C(C(O)=O)C(=O)c3cc2F)C4CC4 CH$IUPAC: InChI=1S/C19H22FN3O3/c1-2-21-5-7-22(8-6-21)17-10-16-13(9-15(17)20)18(24)14(19(25)26)11-23(16)12-3-4-12/h9-12H,2-8H2,1H3,(H,25,26) CH$LINK: CAS 93106-60-6 CH$LINK: INCHIKEY SPFYMRJSYKOXGV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002552; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Quinoline carboxylic acids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095141.txt b/BAFG/MSBNK-BAFG-CSL2311095141.txt index fc38c38dd20..9c315f55028 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095141.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095141.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN1CCN(CC1)c2cc3N(C=C(C(O)=O)C(=O)c3cc2F)C4CC4 CH$IUPAC: InChI=1S/C19H22FN3O3/c1-2-21-5-7-22(8-6-21)17-10-16-13(9-15(17)20)18(24)14(19(25)26)11-23(16)12-3-4-12/h9-12H,2-8H2,1H3,(H,25,26) CH$LINK: CAS 93106-60-6 CH$LINK: INCHIKEY SPFYMRJSYKOXGV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002552; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Quinoline carboxylic acids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095142.txt b/BAFG/MSBNK-BAFG-CSL2311095142.txt index f32192f2434..89f963ad0b0 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095142.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095142.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN1CCN(CC1)c2cc3N(C=C(C(O)=O)C(=O)c3cc2F)C4CC4 CH$IUPAC: InChI=1S/C19H22FN3O3/c1-2-21-5-7-22(8-6-21)17-10-16-13(9-15(17)20)18(24)14(19(25)26)11-23(16)12-3-4-12/h9-12H,2-8H2,1H3,(H,25,26) CH$LINK: CAS 93106-60-6 CH$LINK: INCHIKEY SPFYMRJSYKOXGV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002552; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Quinoline carboxylic acids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095143.txt b/BAFG/MSBNK-BAFG-CSL2311095143.txt index 374d29fcd89..4c180433b36 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095143.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095143.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN1CCN(CC1)c2cc3N(C=C(C(O)=O)C(=O)c3cc2F)C4CC4 CH$IUPAC: InChI=1S/C19H22FN3O3/c1-2-21-5-7-22(8-6-21)17-10-16-13(9-15(17)20)18(24)14(19(25)26)11-23(16)12-3-4-12/h9-12H,2-8H2,1H3,(H,25,26) CH$LINK: CAS 93106-60-6 CH$LINK: INCHIKEY SPFYMRJSYKOXGV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002552; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Quinoline carboxylic acids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095144.txt b/BAFG/MSBNK-BAFG-CSL2311095144.txt index 7e07e9f08ea..5a35516a514 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095144.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095144.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN1CCN(CC1)c2cc3N(C=C(C(O)=O)C(=O)c3cc2F)C4CC4 CH$IUPAC: InChI=1S/C19H22FN3O3/c1-2-21-5-7-22(8-6-21)17-10-16-13(9-15(17)20)18(24)14(19(25)26)11-23(16)12-3-4-12/h9-12H,2-8H2,1H3,(H,25,26) CH$LINK: CAS 93106-60-6 CH$LINK: INCHIKEY SPFYMRJSYKOXGV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002552; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Quinoline carboxylic acids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095145.txt b/BAFG/MSBNK-BAFG-CSL2311095145.txt index affbc30f331..0c245ddfd10 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095145.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095145.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN1CCN(CC1)c2cc3N(C=C(C(O)=O)C(=O)c3cc2F)C4CC4 CH$IUPAC: InChI=1S/C19H22FN3O3/c1-2-21-5-7-22(8-6-21)17-10-16-13(9-15(17)20)18(24)14(19(25)26)11-23(16)12-3-4-12/h9-12H,2-8H2,1H3,(H,25,26) CH$LINK: CAS 93106-60-6 CH$LINK: INCHIKEY SPFYMRJSYKOXGV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002552; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Quinoline carboxylic acids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095146.txt b/BAFG/MSBNK-BAFG-CSL2311095146.txt index 10a8850136e..6789d3e270e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095146.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095146.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN1CCN(CC1)c2cc3N(C=C(C(O)=O)C(=O)c3cc2F)C4CC4 CH$IUPAC: InChI=1S/C19H22FN3O3/c1-2-21-5-7-22(8-6-21)17-10-16-13(9-15(17)20)18(24)14(19(25)26)11-23(16)12-3-4-12/h9-12H,2-8H2,1H3,(H,25,26) CH$LINK: CAS 93106-60-6 CH$LINK: INCHIKEY SPFYMRJSYKOXGV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002552; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Quinoline carboxylic acids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095147.txt b/BAFG/MSBNK-BAFG-CSL2311095147.txt index 8e1aa960b8d..246bb673f14 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095147.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095147.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN1CCN(CC1)c2cc3N(C=C(C(O)=O)C(=O)c3cc2F)C4CC4 CH$IUPAC: InChI=1S/C19H22FN3O3/c1-2-21-5-7-22(8-6-21)17-10-16-13(9-15(17)20)18(24)14(19(25)26)11-23(16)12-3-4-12/h9-12H,2-8H2,1H3,(H,25,26) CH$LINK: CAS 93106-60-6 CH$LINK: INCHIKEY SPFYMRJSYKOXGV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002552; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Quinoline carboxylic acids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095148.txt b/BAFG/MSBNK-BAFG-CSL2311095148.txt index 57f1104d76d..e3f9a693d22 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095148.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095148.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN1CCN(CC1)c2cc3N(C=C(C(O)=O)C(=O)c3cc2F)C4CC4 CH$IUPAC: InChI=1S/C19H22FN3O3/c1-2-21-5-7-22(8-6-21)17-10-16-13(9-15(17)20)18(24)14(19(25)26)11-23(16)12-3-4-12/h9-12H,2-8H2,1H3,(H,25,26) CH$LINK: CAS 93106-60-6 CH$LINK: INCHIKEY SPFYMRJSYKOXGV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002552; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Quinoline carboxylic acids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095149.txt b/BAFG/MSBNK-BAFG-CSL2311095149.txt index 610340363ce..479dce1abd2 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095149.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095149.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN1CCN(CC1)c2cc3N(C=C(C(O)=O)C(=O)c3cc2F)C4CC4 CH$IUPAC: InChI=1S/C19H22FN3O3/c1-2-21-5-7-22(8-6-21)17-10-16-13(9-15(17)20)18(24)14(19(25)26)11-23(16)12-3-4-12/h9-12H,2-8H2,1H3,(H,25,26) CH$LINK: CAS 93106-60-6 CH$LINK: INCHIKEY SPFYMRJSYKOXGV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002552; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Quinoline carboxylic acids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109515.txt b/BAFG/MSBNK-BAFG-CSL231109515.txt index 7cc9a704fc4..27168e37c65 100644 --- a/BAFG/MSBNK-BAFG-CSL231109515.txt +++ b/BAFG/MSBNK-BAFG-CSL231109515.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCC[N+](C)(C)C CH$IUPAC: InChI=1S/C17H38N/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18(2,3)4/h5-17H2,1-4H3/q+1 CH$LINK: CAS 10182-92-0 CH$LINK: INCHIKEY GLFDLEXFOHUASB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095150.txt b/BAFG/MSBNK-BAFG-CSL2311095150.txt index 622faedafe5..ea51b56ddec 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095150.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095150.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN1CCN(CC1)c2cc3N(C=C(C(O)=O)C(=O)c3cc2F)C4CC4 CH$IUPAC: InChI=1S/C19H22FN3O3/c1-2-21-5-7-22(8-6-21)17-10-16-13(9-15(17)20)18(24)14(19(25)26)11-23(16)12-3-4-12/h9-12H,2-8H2,1H3,(H,25,26) CH$LINK: CAS 93106-60-6 CH$LINK: INCHIKEY SPFYMRJSYKOXGV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002552; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Quinoline carboxylic acids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095151.txt b/BAFG/MSBNK-BAFG-CSL2311095151.txt index 913715aef42..d72a584cf0a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095151.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095151.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN1CCN(CC1)c2cc3N(C=C(C(O)=O)C(=O)c3cc2F)C4CC4 CH$IUPAC: InChI=1S/C19H22FN3O3/c1-2-21-5-7-22(8-6-21)17-10-16-13(9-15(17)20)18(24)14(19(25)26)11-23(16)12-3-4-12/h9-12H,2-8H2,1H3,(H,25,26) CH$LINK: CAS 93106-60-6 CH$LINK: INCHIKEY SPFYMRJSYKOXGV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002552; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Quinoline carboxylic acids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095152.txt b/BAFG/MSBNK-BAFG-CSL2311095152.txt index 05a07d43425..8d24cebb6b9 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095152.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095152.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN1CCN(CC1)c2cc3N(C=C(C(O)=O)C(=O)c3cc2F)C4CC4 CH$IUPAC: InChI=1S/C19H22FN3O3/c1-2-21-5-7-22(8-6-21)17-10-16-13(9-15(17)20)18(24)14(19(25)26)11-23(16)12-3-4-12/h9-12H,2-8H2,1H3,(H,25,26) CH$LINK: CAS 93106-60-6 CH$LINK: INCHIKEY SPFYMRJSYKOXGV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002552; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Quinoline carboxylic acids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095153.txt b/BAFG/MSBNK-BAFG-CSL2311095153.txt index c8dcb2a5496..0bfded468e0 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095153.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095153.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN1CCN(CC1)c2cc3N(C=C(C(O)=O)C(=O)c3cc2F)C4CC4 CH$IUPAC: InChI=1S/C19H22FN3O3/c1-2-21-5-7-22(8-6-21)17-10-16-13(9-15(17)20)18(24)14(19(25)26)11-23(16)12-3-4-12/h9-12H,2-8H2,1H3,(H,25,26) CH$LINK: CAS 93106-60-6 CH$LINK: INCHIKEY SPFYMRJSYKOXGV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002552; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Quinoline carboxylic acids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095154.txt b/BAFG/MSBNK-BAFG-CSL2311095154.txt index b951ba48e87..c7c2a6f4b1b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095154.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095154.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN1CCN(CC1)c2cc3N(C=C(C(O)=O)C(=O)c3cc2F)C4CC4 CH$IUPAC: InChI=1S/C19H22FN3O3/c1-2-21-5-7-22(8-6-21)17-10-16-13(9-15(17)20)18(24)14(19(25)26)11-23(16)12-3-4-12/h9-12H,2-8H2,1H3,(H,25,26) CH$LINK: CAS 93106-60-6 CH$LINK: INCHIKEY SPFYMRJSYKOXGV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002552; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Quinoline carboxylic acids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095155.txt b/BAFG/MSBNK-BAFG-CSL2311095155.txt index 3de711536e7..d78fadbaaba 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095155.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095155.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN1CCN(CC1)c2cc3N(C=C(C(O)=O)C(=O)c3cc2F)C4CC4 CH$IUPAC: InChI=1S/C19H22FN3O3/c1-2-21-5-7-22(8-6-21)17-10-16-13(9-15(17)20)18(24)14(19(25)26)11-23(16)12-3-4-12/h9-12H,2-8H2,1H3,(H,25,26) CH$LINK: CAS 93106-60-6 CH$LINK: INCHIKEY SPFYMRJSYKOXGV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002552; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Quinoline carboxylic acids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095156.txt b/BAFG/MSBNK-BAFG-CSL2311095156.txt index 6f71321b838..056652141ad 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095156.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095156.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n2ccnc2 CH$IUPAC: InChI=1S/C15H17ClN2O2/c1-15(2,3)13(19)14(18-9-8-17-10-18)20-12-6-4-11(16)5-7-12/h4-10,14H,1-3H3 CH$LINK: CAS 38083-17-9 CH$LINK: INCHIKEY OWEGWHBOCFMBLP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002341; Organic compounds; Benzenoids; Phenol ethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095157.txt b/BAFG/MSBNK-BAFG-CSL2311095157.txt index 6ec49e14cef..ecfd3f2d553 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095157.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095157.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n2ccnc2 CH$IUPAC: InChI=1S/C15H17ClN2O2/c1-15(2,3)13(19)14(18-9-8-17-10-18)20-12-6-4-11(16)5-7-12/h4-10,14H,1-3H3 CH$LINK: CAS 38083-17-9 CH$LINK: INCHIKEY OWEGWHBOCFMBLP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002341; Organic compounds; Benzenoids; Phenol ethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095158.txt b/BAFG/MSBNK-BAFG-CSL2311095158.txt index febc2056dc7..d0c443b096d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095158.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095158.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n2ccnc2 CH$IUPAC: InChI=1S/C15H17ClN2O2/c1-15(2,3)13(19)14(18-9-8-17-10-18)20-12-6-4-11(16)5-7-12/h4-10,14H,1-3H3 CH$LINK: CAS 38083-17-9 CH$LINK: INCHIKEY OWEGWHBOCFMBLP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002341; Organic compounds; Benzenoids; Phenol ethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095159.txt b/BAFG/MSBNK-BAFG-CSL2311095159.txt index 52aa58fe94a..4a305a3a557 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095159.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095159.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n2ccnc2 CH$IUPAC: InChI=1S/C15H17ClN2O2/c1-15(2,3)13(19)14(18-9-8-17-10-18)20-12-6-4-11(16)5-7-12/h4-10,14H,1-3H3 CH$LINK: CAS 38083-17-9 CH$LINK: INCHIKEY OWEGWHBOCFMBLP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002341; Organic compounds; Benzenoids; Phenol ethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109516.txt b/BAFG/MSBNK-BAFG-CSL231109516.txt index b6296400aa1..62494939c8b 100644 --- a/BAFG/MSBNK-BAFG-CSL231109516.txt +++ b/BAFG/MSBNK-BAFG-CSL231109516.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCC[N+](C)(C)C CH$IUPAC: InChI=1S/C17H38N/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18(2,3)4/h5-17H2,1-4H3/q+1 CH$LINK: CAS 10182-92-0 CH$LINK: INCHIKEY GLFDLEXFOHUASB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095160.txt b/BAFG/MSBNK-BAFG-CSL2311095160.txt index 0b2eb5e6e28..b349f2108df 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095160.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095160.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n2ccnc2 CH$IUPAC: InChI=1S/C15H17ClN2O2/c1-15(2,3)13(19)14(18-9-8-17-10-18)20-12-6-4-11(16)5-7-12/h4-10,14H,1-3H3 CH$LINK: CAS 38083-17-9 CH$LINK: INCHIKEY OWEGWHBOCFMBLP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002341; Organic compounds; Benzenoids; Phenol ethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095161.txt b/BAFG/MSBNK-BAFG-CSL2311095161.txt index 4119655eb9d..b2e0e3c6451 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095161.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095161.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n2ccnc2 CH$IUPAC: InChI=1S/C15H17ClN2O2/c1-15(2,3)13(19)14(18-9-8-17-10-18)20-12-6-4-11(16)5-7-12/h4-10,14H,1-3H3 CH$LINK: CAS 38083-17-9 CH$LINK: INCHIKEY OWEGWHBOCFMBLP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002341; Organic compounds; Benzenoids; Phenol ethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095162.txt b/BAFG/MSBNK-BAFG-CSL2311095162.txt index e06086f8ffd..15febbc1163 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095162.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095162.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n2ccnc2 CH$IUPAC: InChI=1S/C15H17ClN2O2/c1-15(2,3)13(19)14(18-9-8-17-10-18)20-12-6-4-11(16)5-7-12/h4-10,14H,1-3H3 CH$LINK: CAS 38083-17-9 CH$LINK: INCHIKEY OWEGWHBOCFMBLP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002341; Organic compounds; Benzenoids; Phenol ethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095163.txt b/BAFG/MSBNK-BAFG-CSL2311095163.txt index 36e8744530d..60560a6491a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095163.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095163.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n2ccnc2 CH$IUPAC: InChI=1S/C15H17ClN2O2/c1-15(2,3)13(19)14(18-9-8-17-10-18)20-12-6-4-11(16)5-7-12/h4-10,14H,1-3H3 CH$LINK: CAS 38083-17-9 CH$LINK: INCHIKEY OWEGWHBOCFMBLP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002341; Organic compounds; Benzenoids; Phenol ethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095164.txt b/BAFG/MSBNK-BAFG-CSL2311095164.txt index ca28e84502d..7bb9f559d08 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095164.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095164.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n2ccnc2 CH$IUPAC: InChI=1S/C15H17ClN2O2/c1-15(2,3)13(19)14(18-9-8-17-10-18)20-12-6-4-11(16)5-7-12/h4-10,14H,1-3H3 CH$LINK: CAS 38083-17-9 CH$LINK: INCHIKEY OWEGWHBOCFMBLP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002341; Organic compounds; Benzenoids; Phenol ethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095165.txt b/BAFG/MSBNK-BAFG-CSL2311095165.txt index 83bed65dd8f..f0db53afc94 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095165.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095165.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n2ccnc2 CH$IUPAC: InChI=1S/C15H17ClN2O2/c1-15(2,3)13(19)14(18-9-8-17-10-18)20-12-6-4-11(16)5-7-12/h4-10,14H,1-3H3 CH$LINK: CAS 38083-17-9 CH$LINK: INCHIKEY OWEGWHBOCFMBLP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002341; Organic compounds; Benzenoids; Phenol ethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095166.txt b/BAFG/MSBNK-BAFG-CSL2311095166.txt index ee38f24feba..7c7c9f15e99 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095166.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095166.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n2ccnc2 CH$IUPAC: InChI=1S/C15H17ClN2O2/c1-15(2,3)13(19)14(18-9-8-17-10-18)20-12-6-4-11(16)5-7-12/h4-10,14H,1-3H3 CH$LINK: CAS 38083-17-9 CH$LINK: INCHIKEY OWEGWHBOCFMBLP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002341; Organic compounds; Benzenoids; Phenol ethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095167.txt b/BAFG/MSBNK-BAFG-CSL2311095167.txt index 29689661293..2a5087cf094 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095167.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095167.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n2ccnc2 CH$IUPAC: InChI=1S/C15H17ClN2O2/c1-15(2,3)13(19)14(18-9-8-17-10-18)20-12-6-4-11(16)5-7-12/h4-10,14H,1-3H3 CH$LINK: CAS 38083-17-9 CH$LINK: INCHIKEY OWEGWHBOCFMBLP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002341; Organic compounds; Benzenoids; Phenol ethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095168.txt b/BAFG/MSBNK-BAFG-CSL2311095168.txt index de19c70acef..f0d8e217fd5 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095168.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095168.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n2ccnc2 CH$IUPAC: InChI=1S/C15H17ClN2O2/c1-15(2,3)13(19)14(18-9-8-17-10-18)20-12-6-4-11(16)5-7-12/h4-10,14H,1-3H3 CH$LINK: CAS 38083-17-9 CH$LINK: INCHIKEY OWEGWHBOCFMBLP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002341; Organic compounds; Benzenoids; Phenol ethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095169.txt b/BAFG/MSBNK-BAFG-CSL2311095169.txt index ac760c911a3..d4e89a0a1a2 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095169.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095169.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n2ccnc2 CH$IUPAC: InChI=1S/C15H17ClN2O2/c1-15(2,3)13(19)14(18-9-8-17-10-18)20-12-6-4-11(16)5-7-12/h4-10,14H,1-3H3 CH$LINK: CAS 38083-17-9 CH$LINK: INCHIKEY OWEGWHBOCFMBLP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002341; Organic compounds; Benzenoids; Phenol ethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109517.txt b/BAFG/MSBNK-BAFG-CSL231109517.txt index f7bd70edefa..d7d685449ec 100644 --- a/BAFG/MSBNK-BAFG-CSL231109517.txt +++ b/BAFG/MSBNK-BAFG-CSL231109517.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCC[N+](C)(C)C CH$IUPAC: InChI=1S/C17H38N/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18(2,3)4/h5-17H2,1-4H3/q+1 CH$LINK: CAS 10182-92-0 CH$LINK: INCHIKEY GLFDLEXFOHUASB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095170.txt b/BAFG/MSBNK-BAFG-CSL2311095170.txt index 33fc27ccef0..89887b2e5b3 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095170.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095170.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n2ccnc2 CH$IUPAC: InChI=1S/C15H17ClN2O2/c1-15(2,3)13(19)14(18-9-8-17-10-18)20-12-6-4-11(16)5-7-12/h4-10,14H,1-3H3 CH$LINK: CAS 38083-17-9 CH$LINK: INCHIKEY OWEGWHBOCFMBLP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002341; Organic compounds; Benzenoids; Phenol ethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095171.txt b/BAFG/MSBNK-BAFG-CSL2311095171.txt index eb734eaf134..264cbdac066 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095171.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095171.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n2ccnc2 CH$IUPAC: InChI=1S/C15H17ClN2O2/c1-15(2,3)13(19)14(18-9-8-17-10-18)20-12-6-4-11(16)5-7-12/h4-10,14H,1-3H3 CH$LINK: CAS 38083-17-9 CH$LINK: INCHIKEY OWEGWHBOCFMBLP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002341; Organic compounds; Benzenoids; Phenol ethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095172.txt b/BAFG/MSBNK-BAFG-CSL2311095172.txt index 8276559b188..3d1c28e8ab6 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095172.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095172.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NC(=O)NS(=O)(=O)c1cnccc1Nc2cccc(c2)CO CH$IUPAC: InChI=1S/C16H20N4O4S/c1-11(2)18-16(22)20-25(23,24)15-9-17-7-6-14(15)19-13-5-3-4-12(8-13)10-21/h3-9,11,21H,10H2,1-2H3,(H,17,19)(H2,18,20,22) CH$LINK: CAS 99300-68-2 CH$LINK: INCHIKEY WCYVLAMJCQZUCR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001861; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridinesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095173.txt b/BAFG/MSBNK-BAFG-CSL2311095173.txt index 975875ab2fe..e0a0a1a9734 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095173.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095173.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NC(=O)NS(=O)(=O)c1cnccc1Nc2cccc(c2)CO CH$IUPAC: InChI=1S/C16H20N4O4S/c1-11(2)18-16(22)20-25(23,24)15-9-17-7-6-14(15)19-13-5-3-4-12(8-13)10-21/h3-9,11,21H,10H2,1-2H3,(H,17,19)(H2,18,20,22) CH$LINK: CAS 99300-68-2 CH$LINK: INCHIKEY WCYVLAMJCQZUCR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001861; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridinesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095174.txt b/BAFG/MSBNK-BAFG-CSL2311095174.txt index ee087c00d76..a8e795b136f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095174.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095174.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NC(=O)NS(=O)(=O)c1cnccc1Nc2cccc(c2)CO CH$IUPAC: InChI=1S/C16H20N4O4S/c1-11(2)18-16(22)20-25(23,24)15-9-17-7-6-14(15)19-13-5-3-4-12(8-13)10-21/h3-9,11,21H,10H2,1-2H3,(H,17,19)(H2,18,20,22) CH$LINK: CAS 99300-68-2 CH$LINK: INCHIKEY WCYVLAMJCQZUCR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001861; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridinesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095175.txt b/BAFG/MSBNK-BAFG-CSL2311095175.txt index 14db8f9b98e..a0adc0f29d7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095175.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095175.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NC(=O)NS(=O)(=O)c1cnccc1Nc2cccc(c2)CO CH$IUPAC: InChI=1S/C16H20N4O4S/c1-11(2)18-16(22)20-25(23,24)15-9-17-7-6-14(15)19-13-5-3-4-12(8-13)10-21/h3-9,11,21H,10H2,1-2H3,(H,17,19)(H2,18,20,22) CH$LINK: CAS 99300-68-2 CH$LINK: INCHIKEY WCYVLAMJCQZUCR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001861; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridinesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095176.txt b/BAFG/MSBNK-BAFG-CSL2311095176.txt index 0794174e5ee..1ab92ad0203 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095176.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095176.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NC(=O)NS(=O)(=O)c1cnccc1Nc2cccc(c2)CO CH$IUPAC: InChI=1S/C16H20N4O4S/c1-11(2)18-16(22)20-25(23,24)15-9-17-7-6-14(15)19-13-5-3-4-12(8-13)10-21/h3-9,11,21H,10H2,1-2H3,(H,17,19)(H2,18,20,22) CH$LINK: CAS 99300-68-2 CH$LINK: INCHIKEY WCYVLAMJCQZUCR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001861; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridinesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095177.txt b/BAFG/MSBNK-BAFG-CSL2311095177.txt index 9a621dafdae..f3f829399f6 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095177.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095177.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NC(=O)NS(=O)(=O)c1cnccc1Nc2cccc(c2)CO CH$IUPAC: InChI=1S/C16H20N4O4S/c1-11(2)18-16(22)20-25(23,24)15-9-17-7-6-14(15)19-13-5-3-4-12(8-13)10-21/h3-9,11,21H,10H2,1-2H3,(H,17,19)(H2,18,20,22) CH$LINK: CAS 99300-68-2 CH$LINK: INCHIKEY WCYVLAMJCQZUCR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001861; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridinesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095178.txt b/BAFG/MSBNK-BAFG-CSL2311095178.txt index 80dab24301f..9da52fb8cbf 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095178.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095178.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NC(=O)NS(=O)(=O)c1cnccc1Nc2cccc(c2)CO CH$IUPAC: InChI=1S/C16H20N4O4S/c1-11(2)18-16(22)20-25(23,24)15-9-17-7-6-14(15)19-13-5-3-4-12(8-13)10-21/h3-9,11,21H,10H2,1-2H3,(H,17,19)(H2,18,20,22) CH$LINK: CAS 99300-68-2 CH$LINK: INCHIKEY WCYVLAMJCQZUCR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001861; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridinesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095179.txt b/BAFG/MSBNK-BAFG-CSL2311095179.txt index 3d3a7623a79..6122b390acb 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095179.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095179.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NC(=O)NS(=O)(=O)c1cnccc1Nc2cccc(c2)CO CH$IUPAC: InChI=1S/C16H20N4O4S/c1-11(2)18-16(22)20-25(23,24)15-9-17-7-6-14(15)19-13-5-3-4-12(8-13)10-21/h3-9,11,21H,10H2,1-2H3,(H,17,19)(H2,18,20,22) CH$LINK: CAS 99300-68-2 CH$LINK: INCHIKEY WCYVLAMJCQZUCR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001861; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridinesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109518.txt b/BAFG/MSBNK-BAFG-CSL231109518.txt index 6e8d167cd44..2c80d127bdf 100644 --- a/BAFG/MSBNK-BAFG-CSL231109518.txt +++ b/BAFG/MSBNK-BAFG-CSL231109518.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCC[N+](C)(C)C CH$IUPAC: InChI=1S/C17H38N/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18(2,3)4/h5-17H2,1-4H3/q+1 CH$LINK: CAS 10182-92-0 CH$LINK: INCHIKEY GLFDLEXFOHUASB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095180.txt b/BAFG/MSBNK-BAFG-CSL2311095180.txt index 09c127bb422..6e51104bd93 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095180.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095180.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NC(=O)NS(=O)(=O)c1cnccc1Nc2cccc(c2)CO CH$IUPAC: InChI=1S/C16H20N4O4S/c1-11(2)18-16(22)20-25(23,24)15-9-17-7-6-14(15)19-13-5-3-4-12(8-13)10-21/h3-9,11,21H,10H2,1-2H3,(H,17,19)(H2,18,20,22) CH$LINK: CAS 99300-68-2 CH$LINK: INCHIKEY WCYVLAMJCQZUCR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001861; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridinesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095181.txt b/BAFG/MSBNK-BAFG-CSL2311095181.txt index 98d792b0c3b..c06dcc4d1c7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095181.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095181.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NC(=O)NS(=O)(=O)c1cnccc1Nc2cccc(c2)CO CH$IUPAC: InChI=1S/C16H20N4O4S/c1-11(2)18-16(22)20-25(23,24)15-9-17-7-6-14(15)19-13-5-3-4-12(8-13)10-21/h3-9,11,21H,10H2,1-2H3,(H,17,19)(H2,18,20,22) CH$LINK: CAS 99300-68-2 CH$LINK: INCHIKEY WCYVLAMJCQZUCR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001861; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridinesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095182.txt b/BAFG/MSBNK-BAFG-CSL2311095182.txt index 135549bbc42..d61b32eacf0 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095182.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095182.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NC(=O)NS(=O)(=O)c1cnccc1Nc2cccc(c2)CO CH$IUPAC: InChI=1S/C16H20N4O4S/c1-11(2)18-16(22)20-25(23,24)15-9-17-7-6-14(15)19-13-5-3-4-12(8-13)10-21/h3-9,11,21H,10H2,1-2H3,(H,17,19)(H2,18,20,22) CH$LINK: CAS 99300-68-2 CH$LINK: INCHIKEY WCYVLAMJCQZUCR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001861; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridinesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095183.txt b/BAFG/MSBNK-BAFG-CSL2311095183.txt index e2e5cf1c057..51efae2681a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095183.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095183.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NC(=O)NS(=O)(=O)c1cnccc1Nc2cccc(c2)CO CH$IUPAC: InChI=1S/C16H20N4O4S/c1-11(2)18-16(22)20-25(23,24)15-9-17-7-6-14(15)19-13-5-3-4-12(8-13)10-21/h3-9,11,21H,10H2,1-2H3,(H,17,19)(H2,18,20,22) CH$LINK: CAS 99300-68-2 CH$LINK: INCHIKEY WCYVLAMJCQZUCR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001861; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridinesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095184.txt b/BAFG/MSBNK-BAFG-CSL2311095184.txt index 669d1986c42..46be63c0f25 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095184.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095184.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NC(=O)NS(=O)(=O)c1cnccc1Nc2cccc(c2)CO CH$IUPAC: InChI=1S/C16H20N4O4S/c1-11(2)18-16(22)20-25(23,24)15-9-17-7-6-14(15)19-13-5-3-4-12(8-13)10-21/h3-9,11,21H,10H2,1-2H3,(H,17,19)(H2,18,20,22) CH$LINK: CAS 99300-68-2 CH$LINK: INCHIKEY WCYVLAMJCQZUCR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001861; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridinesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095185.txt b/BAFG/MSBNK-BAFG-CSL2311095185.txt index d2fbd0afee8..6f2ef5aebb2 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095185.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095185.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NC(=O)NS(=O)(=O)c1cnccc1Nc2cccc(c2)CO CH$IUPAC: InChI=1S/C16H20N4O4S/c1-11(2)18-16(22)20-25(23,24)15-9-17-7-6-14(15)19-13-5-3-4-12(8-13)10-21/h3-9,11,21H,10H2,1-2H3,(H,17,19)(H2,18,20,22) CH$LINK: CAS 99300-68-2 CH$LINK: INCHIKEY WCYVLAMJCQZUCR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001861; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridinesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095186.txt b/BAFG/MSBNK-BAFG-CSL2311095186.txt index 09ecff87985..6093674d266 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095186.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095186.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NC(=O)NS(=O)(=O)c1cnccc1Nc2cccc(c2)CO CH$IUPAC: InChI=1S/C16H20N4O4S/c1-11(2)18-16(22)20-25(23,24)15-9-17-7-6-14(15)19-13-5-3-4-12(8-13)10-21/h3-9,11,21H,10H2,1-2H3,(H,17,19)(H2,18,20,22) CH$LINK: CAS 99300-68-2 CH$LINK: INCHIKEY WCYVLAMJCQZUCR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001861; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridinesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095187.txt b/BAFG/MSBNK-BAFG-CSL2311095187.txt index 9901db6e3fd..93acb9cae1c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095187.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095187.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NC(=O)NS(=O)(=O)c1cnccc1Nc2cccc(c2)CO CH$IUPAC: InChI=1S/C16H20N4O4S/c1-11(2)18-16(22)20-25(23,24)15-9-17-7-6-14(15)19-13-5-3-4-12(8-13)10-21/h3-9,11,21H,10H2,1-2H3,(H,17,19)(H2,18,20,22) CH$LINK: CAS 99300-68-2 CH$LINK: INCHIKEY WCYVLAMJCQZUCR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001861; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridinesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095188.txt b/BAFG/MSBNK-BAFG-CSL2311095188.txt index a712d3afe4b..83e9eee4769 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095188.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095188.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C(=O)NC(=O)C1(C)C CH$IUPAC: InChI=1S/C6H10N2O2/c1-6(2)4(9)7-5(10)8(6)3/h1-3H3,(H,7,9,10) CH$LINK: CAS 6851-81-6 CH$LINK: INCHIKEY ZNYIPTYJBRGSSL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000250; Organic compounds; Organoheterocyclic compounds; Azolidines; Imidazolidines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095189.txt b/BAFG/MSBNK-BAFG-CSL2311095189.txt index cd0093f912b..4dd53f4f9e3 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095189.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095189.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C(=O)NC(=O)C1(C)C CH$IUPAC: InChI=1S/C6H10N2O2/c1-6(2)4(9)7-5(10)8(6)3/h1-3H3,(H,7,9,10) CH$LINK: CAS 6851-81-6 CH$LINK: INCHIKEY ZNYIPTYJBRGSSL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000250; Organic compounds; Organoheterocyclic compounds; Azolidines; Imidazolidines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109519.txt b/BAFG/MSBNK-BAFG-CSL231109519.txt index 5d613051909..b25cbeae0c7 100644 --- a/BAFG/MSBNK-BAFG-CSL231109519.txt +++ b/BAFG/MSBNK-BAFG-CSL231109519.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCC[N+](C)(C)C CH$IUPAC: InChI=1S/C17H38N/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18(2,3)4/h5-17H2,1-4H3/q+1 CH$LINK: CAS 10182-92-0 CH$LINK: INCHIKEY GLFDLEXFOHUASB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095190.txt b/BAFG/MSBNK-BAFG-CSL2311095190.txt index 90063e2c9db..1f3edfbb0ec 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095190.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095190.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C(=O)NC(=O)C1(C)C CH$IUPAC: InChI=1S/C6H10N2O2/c1-6(2)4(9)7-5(10)8(6)3/h1-3H3,(H,7,9,10) CH$LINK: CAS 6851-81-6 CH$LINK: INCHIKEY ZNYIPTYJBRGSSL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000250; Organic compounds; Organoheterocyclic compounds; Azolidines; Imidazolidines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095191.txt b/BAFG/MSBNK-BAFG-CSL2311095191.txt index 897c8094628..15fbdf3a3af 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095191.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095191.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C(=O)NC(=O)C1(C)C CH$IUPAC: InChI=1S/C6H10N2O2/c1-6(2)4(9)7-5(10)8(6)3/h1-3H3,(H,7,9,10) CH$LINK: CAS 6851-81-6 CH$LINK: INCHIKEY ZNYIPTYJBRGSSL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000250; Organic compounds; Organoheterocyclic compounds; Azolidines; Imidazolidines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095192.txt b/BAFG/MSBNK-BAFG-CSL2311095192.txt index 9b4d7ebe396..c4effd68075 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095192.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095192.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C(=O)NC(=O)C1(C)C CH$IUPAC: InChI=1S/C6H10N2O2/c1-6(2)4(9)7-5(10)8(6)3/h1-3H3,(H,7,9,10) CH$LINK: CAS 6851-81-6 CH$LINK: INCHIKEY ZNYIPTYJBRGSSL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000250; Organic compounds; Organoheterocyclic compounds; Azolidines; Imidazolidines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095193.txt b/BAFG/MSBNK-BAFG-CSL2311095193.txt index 3127ec708f5..01c9c33db0d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095193.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095193.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C(=O)NC(=O)C1(C)C CH$IUPAC: InChI=1S/C6H10N2O2/c1-6(2)4(9)7-5(10)8(6)3/h1-3H3,(H,7,9,10) CH$LINK: CAS 6851-81-6 CH$LINK: INCHIKEY ZNYIPTYJBRGSSL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000250; Organic compounds; Organoheterocyclic compounds; Azolidines; Imidazolidines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095194.txt b/BAFG/MSBNK-BAFG-CSL2311095194.txt index 0579946be78..0ae13dfdba0 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095194.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095194.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C(=O)NC(=O)C1(C)C CH$IUPAC: InChI=1S/C6H10N2O2/c1-6(2)4(9)7-5(10)8(6)3/h1-3H3,(H,7,9,10) CH$LINK: CAS 6851-81-6 CH$LINK: INCHIKEY ZNYIPTYJBRGSSL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000250; Organic compounds; Organoheterocyclic compounds; Azolidines; Imidazolidines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095195.txt b/BAFG/MSBNK-BAFG-CSL2311095195.txt index ada8fee1d10..30d2c929cb5 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095195.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095195.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)[C@]12Cc3cc(ccc3C1=NN(CO2)C(=O)N(c4ccc(cc4)OC(F)(F)F)C(=O)OC)C CH$IUPAC: InChI=1S/C22H17ClF3N3O7/c1-33-18(30)21-10-12-9-13(23)3-8-16(12)17(21)27-28(11-35-21)19(31)29(20(32)34-2)14-4-6-15(7-5-14)36-22(24,25)26/h3-9H,10-11H2,1-2H3/t21-/m0/s1 CH$LINK: CAS 173584-44-6 CH$LINK: INCHIKEY VBCVPMMZEGZULK-NRFANRHFSA-N +CH$LINK: ChemOnt CHEMONTID:0004714; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095196.txt b/BAFG/MSBNK-BAFG-CSL2311095196.txt index aa5ca112e04..38bce76cbfe 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095196.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095196.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)[C@]12Cc3cc(ccc3C1=NN(CO2)C(=O)N(c4ccc(cc4)OC(F)(F)F)C(=O)OC)C CH$IUPAC: InChI=1S/C22H17ClF3N3O7/c1-33-18(30)21-10-12-9-13(23)3-8-16(12)17(21)27-28(11-35-21)19(31)29(20(32)34-2)14-4-6-15(7-5-14)36-22(24,25)26/h3-9H,10-11H2,1-2H3/t21-/m0/s1 CH$LINK: CAS 173584-44-6 CH$LINK: INCHIKEY VBCVPMMZEGZULK-NRFANRHFSA-N +CH$LINK: ChemOnt CHEMONTID:0004714; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095197.txt b/BAFG/MSBNK-BAFG-CSL2311095197.txt index f355e70b527..422b13b068b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095197.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095197.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)[C@]12Cc3cc(ccc3C1=NN(CO2)C(=O)N(c4ccc(cc4)OC(F)(F)F)C(=O)OC)C CH$IUPAC: InChI=1S/C22H17ClF3N3O7/c1-33-18(30)21-10-12-9-13(23)3-8-16(12)17(21)27-28(11-35-21)19(31)29(20(32)34-2)14-4-6-15(7-5-14)36-22(24,25)26/h3-9H,10-11H2,1-2H3/t21-/m0/s1 CH$LINK: CAS 173584-44-6 CH$LINK: INCHIKEY VBCVPMMZEGZULK-NRFANRHFSA-N +CH$LINK: ChemOnt CHEMONTID:0004714; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095198.txt b/BAFG/MSBNK-BAFG-CSL2311095198.txt index ecf61d54b4f..6a2e551465d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095198.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095198.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)[C@]12Cc3cc(ccc3C1=NN(CO2)C(=O)N(c4ccc(cc4)OC(F)(F)F)C(=O)OC)C CH$IUPAC: InChI=1S/C22H17ClF3N3O7/c1-33-18(30)21-10-12-9-13(23)3-8-16(12)17(21)27-28(11-35-21)19(31)29(20(32)34-2)14-4-6-15(7-5-14)36-22(24,25)26/h3-9H,10-11H2,1-2H3/t21-/m0/s1 CH$LINK: CAS 173584-44-6 CH$LINK: INCHIKEY VBCVPMMZEGZULK-NRFANRHFSA-N +CH$LINK: ChemOnt CHEMONTID:0004714; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095199.txt b/BAFG/MSBNK-BAFG-CSL2311095199.txt index bbaafae3fae..a7ea5a1407b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095199.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095199.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)[C@]12Cc3cc(ccc3C1=NN(CO2)C(=O)N(c4ccc(cc4)OC(F)(F)F)C(=O)OC)C CH$IUPAC: InChI=1S/C22H17ClF3N3O7/c1-33-18(30)21-10-12-9-13(23)3-8-16(12)17(21)27-28(11-35-21)19(31)29(20(32)34-2)14-4-6-15(7-5-14)36-22(24,25)26/h3-9H,10-11H2,1-2H3/t21-/m0/s1 CH$LINK: CAS 173584-44-6 CH$LINK: INCHIKEY VBCVPMMZEGZULK-NRFANRHFSA-N +CH$LINK: ChemOnt CHEMONTID:0004714; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23110952.txt b/BAFG/MSBNK-BAFG-CSL23110952.txt index 32deed45f3c..93ddc76674d 100644 --- a/BAFG/MSBNK-BAFG-CSL23110952.txt +++ b/BAFG/MSBNK-BAFG-CSL23110952.txt @@ -13,6 +13,7 @@ CH$EXACT_MASS: 254.1903 CH$SMILES: CC(c1ccccc1)C(c2ccccc2)[N+](C)(C)C CH$IUPAC: InChI=1S/C18H24N/c1-15(16-11-7-5-8-12-16)18(19(2,3)4)17-13-9-6-10-14-17/h5-15,18H,1-4H3/q+1 CH$LINK: INCHIKEY UAMJPHUIMPFLOK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000253; Organic compounds; Phenylpropanoids and polyketides; Stilbenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109520.txt b/BAFG/MSBNK-BAFG-CSL231109520.txt index 777d2458cc0..6a92b9c54c4 100644 --- a/BAFG/MSBNK-BAFG-CSL231109520.txt +++ b/BAFG/MSBNK-BAFG-CSL231109520.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCC[N+](C)(C)C CH$IUPAC: InChI=1S/C17H38N/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18(2,3)4/h5-17H2,1-4H3/q+1 CH$LINK: CAS 10182-92-0 CH$LINK: INCHIKEY GLFDLEXFOHUASB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095200.txt b/BAFG/MSBNK-BAFG-CSL2311095200.txt index 48e615e6f2d..4b71ea6cf11 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095200.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095200.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)[C@]12Cc3cc(ccc3C1=NN(CO2)C(=O)N(c4ccc(cc4)OC(F)(F)F)C(=O)OC)C CH$IUPAC: InChI=1S/C22H17ClF3N3O7/c1-33-18(30)21-10-12-9-13(23)3-8-16(12)17(21)27-28(11-35-21)19(31)29(20(32)34-2)14-4-6-15(7-5-14)36-22(24,25)26/h3-9H,10-11H2,1-2H3/t21-/m0/s1 CH$LINK: CAS 173584-44-6 CH$LINK: INCHIKEY VBCVPMMZEGZULK-NRFANRHFSA-N +CH$LINK: ChemOnt CHEMONTID:0004714; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095201.txt b/BAFG/MSBNK-BAFG-CSL2311095201.txt index caba43a1373..fb6c034e246 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095201.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095201.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)[C@]12Cc3cc(ccc3C1=NN(CO2)C(=O)N(c4ccc(cc4)OC(F)(F)F)C(=O)OC)C CH$IUPAC: InChI=1S/C22H17ClF3N3O7/c1-33-18(30)21-10-12-9-13(23)3-8-16(12)17(21)27-28(11-35-21)19(31)29(20(32)34-2)14-4-6-15(7-5-14)36-22(24,25)26/h3-9H,10-11H2,1-2H3/t21-/m0/s1 CH$LINK: CAS 173584-44-6 CH$LINK: INCHIKEY VBCVPMMZEGZULK-NRFANRHFSA-N +CH$LINK: ChemOnt CHEMONTID:0004714; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095202.txt b/BAFG/MSBNK-BAFG-CSL2311095202.txt index ac5cd5e305f..86d35209570 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095202.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095202.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)[C@]12Cc3cc(ccc3C1=NN(CO2)C(=O)N(c4ccc(cc4)OC(F)(F)F)C(=O)OC)C CH$IUPAC: InChI=1S/C22H17ClF3N3O7/c1-33-18(30)21-10-12-9-13(23)3-8-16(12)17(21)27-28(11-35-21)19(31)29(20(32)34-2)14-4-6-15(7-5-14)36-22(24,25)26/h3-9H,10-11H2,1-2H3/t21-/m0/s1 CH$LINK: CAS 173584-44-6 CH$LINK: INCHIKEY VBCVPMMZEGZULK-NRFANRHFSA-N +CH$LINK: ChemOnt CHEMONTID:0004714; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095203.txt b/BAFG/MSBNK-BAFG-CSL2311095203.txt index 2219d642959..70d45b00f40 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095203.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095203.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)[C@]12Cc3cc(ccc3C1=NN(CO2)C(=O)N(c4ccc(cc4)OC(F)(F)F)C(=O)OC)C CH$IUPAC: InChI=1S/C22H17ClF3N3O7/c1-33-18(30)21-10-12-9-13(23)3-8-16(12)17(21)27-28(11-35-21)19(31)29(20(32)34-2)14-4-6-15(7-5-14)36-22(24,25)26/h3-9H,10-11H2,1-2H3/t21-/m0/s1 CH$LINK: CAS 173584-44-6 CH$LINK: INCHIKEY VBCVPMMZEGZULK-NRFANRHFSA-N +CH$LINK: ChemOnt CHEMONTID:0004714; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095204.txt b/BAFG/MSBNK-BAFG-CSL2311095204.txt index 02e5c70fa0a..8e0715dbbd2 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095204.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095204.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)[C@]12Cc3cc(ccc3C1=NN(CO2)C(=O)N(c4ccc(cc4)OC(F)(F)F)C(=O)OC)C CH$IUPAC: InChI=1S/C22H17ClF3N3O7/c1-33-18(30)21-10-12-9-13(23)3-8-16(12)17(21)27-28(11-35-21)19(31)29(20(32)34-2)14-4-6-15(7-5-14)36-22(24,25)26/h3-9H,10-11H2,1-2H3/t21-/m0/s1 CH$LINK: CAS 173584-44-6 CH$LINK: INCHIKEY VBCVPMMZEGZULK-NRFANRHFSA-N +CH$LINK: ChemOnt CHEMONTID:0004714; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095205.txt b/BAFG/MSBNK-BAFG-CSL2311095205.txt index df24c9c3d61..631f4b932e9 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095205.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095205.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)[C@]12Cc3cc(ccc3C1=NN(CO2)C(=O)N(c4ccc(cc4)OC(F)(F)F)C(=O)OC)C CH$IUPAC: InChI=1S/C22H17ClF3N3O7/c1-33-18(30)21-10-12-9-13(23)3-8-16(12)17(21)27-28(11-35-21)19(31)29(20(32)34-2)14-4-6-15(7-5-14)36-22(24,25)26/h3-9H,10-11H2,1-2H3/t21-/m0/s1 CH$LINK: CAS 173584-44-6 CH$LINK: INCHIKEY VBCVPMMZEGZULK-NRFANRHFSA-N +CH$LINK: ChemOnt CHEMONTID:0004714; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095206.txt b/BAFG/MSBNK-BAFG-CSL2311095206.txt index 93332f43d55..01f5a9f0463 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095206.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095206.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)[C@]12Cc3cc(ccc3C1=NN(CO2)C(=O)N(c4ccc(cc4)OC(F)(F)F)C(=O)OC)C CH$IUPAC: InChI=1S/C22H17ClF3N3O7/c1-33-18(30)21-10-12-9-13(23)3-8-16(12)17(21)27-28(11-35-21)19(31)29(20(32)34-2)14-4-6-15(7-5-14)36-22(24,25)26/h3-9H,10-11H2,1-2H3/t21-/m0/s1 CH$LINK: CAS 173584-44-6 CH$LINK: INCHIKEY VBCVPMMZEGZULK-NRFANRHFSA-N +CH$LINK: ChemOnt CHEMONTID:0004714; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095207.txt b/BAFG/MSBNK-BAFG-CSL2311095207.txt index e2938547c7f..901f17c1250 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095207.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095207.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)[C@]12Cc3cc(ccc3C1=NN(CO2)C(=O)N(c4ccc(cc4)OC(F)(F)F)C(=O)OC)C CH$IUPAC: InChI=1S/C22H17ClF3N3O7/c1-33-18(30)21-10-12-9-13(23)3-8-16(12)17(21)27-28(11-35-21)19(31)29(20(32)34-2)14-4-6-15(7-5-14)36-22(24,25)26/h3-9H,10-11H2,1-2H3/t21-/m0/s1 CH$LINK: CAS 173584-44-6 CH$LINK: INCHIKEY VBCVPMMZEGZULK-NRFANRHFSA-N +CH$LINK: ChemOnt CHEMONTID:0004714; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095208.txt b/BAFG/MSBNK-BAFG-CSL2311095208.txt index 1752ed142d7..bc3fef8879c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095208.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095208.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)[C@]12Cc3cc(ccc3C1=NN(CO2)C(=O)N(c4ccc(cc4)OC(F)(F)F)C(=O)OC)C CH$IUPAC: InChI=1S/C22H17ClF3N3O7/c1-33-18(30)21-10-12-9-13(23)3-8-16(12)17(21)27-28(11-35-21)19(31)29(20(32)34-2)14-4-6-15(7-5-14)36-22(24,25)26/h3-9H,10-11H2,1-2H3/t21-/m0/s1 CH$LINK: CAS 173584-44-6 CH$LINK: INCHIKEY VBCVPMMZEGZULK-NRFANRHFSA-N +CH$LINK: ChemOnt CHEMONTID:0004714; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095209.txt b/BAFG/MSBNK-BAFG-CSL2311095209.txt index 80a5f0869b9..59caf6d2101 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095209.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095209.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)[C@]12Cc3cc(ccc3C1=NN(CO2)C(=O)N(c4ccc(cc4)OC(F)(F)F)C(=O)OC)C CH$IUPAC: InChI=1S/C22H17ClF3N3O7/c1-33-18(30)21-10-12-9-13(23)3-8-16(12)17(21)27-28(11-35-21)19(31)29(20(32)34-2)14-4-6-15(7-5-14)36-22(24,25)26/h3-9H,10-11H2,1-2H3/t21-/m0/s1 CH$LINK: CAS 173584-44-6 CH$LINK: INCHIKEY VBCVPMMZEGZULK-NRFANRHFSA-N +CH$LINK: ChemOnt CHEMONTID:0004714; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109521.txt b/BAFG/MSBNK-BAFG-CSL231109521.txt index 98ef2b9064d..144d64d596b 100644 --- a/BAFG/MSBNK-BAFG-CSL231109521.txt +++ b/BAFG/MSBNK-BAFG-CSL231109521.txt @@ -13,6 +13,7 @@ CH$EXACT_MASS: 362.3054 CH$SMILES: CCCCCCCCCCC(C(=O)OCC)[N+](C)(C)Cc1ccccc1 CH$IUPAC: InChI=1S/C23H40NO2/c1-5-7-8-9-10-11-12-16-19-22(23(25)26-6-2)24(3,4)20-21-17-14-13-15-18-21/h13-15,17-18,22H,5-12,16,19-20H2,1-4H3/q+1 CH$LINK: INCHIKEY UBHDSOZILBGALL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095210.txt b/BAFG/MSBNK-BAFG-CSL2311095210.txt index ce8d7b94d75..28fd228b819 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095210.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095210.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)[C@]12Cc3cc(ccc3C1=NN(CO2)C(=O)N(c4ccc(cc4)OC(F)(F)F)C(=O)OC)C CH$IUPAC: InChI=1S/C22H17ClF3N3O7/c1-33-18(30)21-10-12-9-13(23)3-8-16(12)17(21)27-28(11-35-21)19(31)29(20(32)34-2)14-4-6-15(7-5-14)36-22(24,25)26/h3-9H,10-11H2,1-2H3/t21-/m0/s1 CH$LINK: CAS 173584-44-6 CH$LINK: INCHIKEY VBCVPMMZEGZULK-NRFANRHFSA-N +CH$LINK: ChemOnt CHEMONTID:0004714; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095211.txt b/BAFG/MSBNK-BAFG-CSL2311095211.txt index 65c24da2a78..9369e764814 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095211.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095211.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc2C[C@H]3N(C)CC[C@@]45C(Oc1c24)C(=O)C=C[C@@]35O CH$IUPAC: InChI=1S/C18H19NO4/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10/h3-6,13,16,21H,7-9H2,1-2H3/t13-,16?,17+,18-/m1/s1 CH$LINK: CAS 508-54-3 CH$LINK: INCHIKEY YYCRAERBSFHMPL-FSFXSCMFSA-N +CH$LINK: ChemOnt CHEMONTID:0000058; Organic compounds; Alkaloids and derivatives; Morphinans AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095212.txt b/BAFG/MSBNK-BAFG-CSL2311095212.txt index 5b621a52d36..f0cbb62873b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095212.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095212.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc2C[C@H]3N(C)CC[C@@]45C(Oc1c24)C(=O)C=C[C@@]35O CH$IUPAC: InChI=1S/C18H19NO4/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10/h3-6,13,16,21H,7-9H2,1-2H3/t13-,16?,17+,18-/m1/s1 CH$LINK: CAS 508-54-3 CH$LINK: INCHIKEY YYCRAERBSFHMPL-FSFXSCMFSA-N +CH$LINK: ChemOnt CHEMONTID:0000058; Organic compounds; Alkaloids and derivatives; Morphinans AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095213.txt b/BAFG/MSBNK-BAFG-CSL2311095213.txt index b8bfb095fdd..b57fac0ee8f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095213.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095213.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc2C[C@H]3N(C)CC[C@@]45C(Oc1c24)C(=O)C=C[C@@]35O CH$IUPAC: InChI=1S/C18H19NO4/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10/h3-6,13,16,21H,7-9H2,1-2H3/t13-,16?,17+,18-/m1/s1 CH$LINK: CAS 508-54-3 CH$LINK: INCHIKEY YYCRAERBSFHMPL-FSFXSCMFSA-N +CH$LINK: ChemOnt CHEMONTID:0000058; Organic compounds; Alkaloids and derivatives; Morphinans AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095214.txt b/BAFG/MSBNK-BAFG-CSL2311095214.txt index b37b29d2ada..ea3e8c58df1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095214.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095214.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc2C[C@H]3N(C)CC[C@@]45C(Oc1c24)C(=O)C=C[C@@]35O CH$IUPAC: InChI=1S/C18H19NO4/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10/h3-6,13,16,21H,7-9H2,1-2H3/t13-,16?,17+,18-/m1/s1 CH$LINK: CAS 508-54-3 CH$LINK: INCHIKEY YYCRAERBSFHMPL-FSFXSCMFSA-N +CH$LINK: ChemOnt CHEMONTID:0000058; Organic compounds; Alkaloids and derivatives; Morphinans AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095215.txt b/BAFG/MSBNK-BAFG-CSL2311095215.txt index cb479d8fcf9..ce8139eebd5 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095215.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095215.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc2C[C@H]3N(C)CC[C@@]45C(Oc1c24)C(=O)C=C[C@@]35O CH$IUPAC: InChI=1S/C18H19NO4/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10/h3-6,13,16,21H,7-9H2,1-2H3/t13-,16?,17+,18-/m1/s1 CH$LINK: CAS 508-54-3 CH$LINK: INCHIKEY YYCRAERBSFHMPL-FSFXSCMFSA-N +CH$LINK: ChemOnt CHEMONTID:0000058; Organic compounds; Alkaloids and derivatives; Morphinans AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095216.txt b/BAFG/MSBNK-BAFG-CSL2311095216.txt index 7190ec8acb9..bfced913c65 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095216.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095216.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc2C[C@H]3N(C)CC[C@@]45C(Oc1c24)C(=O)C=C[C@@]35O CH$IUPAC: InChI=1S/C18H19NO4/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10/h3-6,13,16,21H,7-9H2,1-2H3/t13-,16?,17+,18-/m1/s1 CH$LINK: CAS 508-54-3 CH$LINK: INCHIKEY YYCRAERBSFHMPL-FSFXSCMFSA-N +CH$LINK: ChemOnt CHEMONTID:0000058; Organic compounds; Alkaloids and derivatives; Morphinans AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095217.txt b/BAFG/MSBNK-BAFG-CSL2311095217.txt index e11c2a7f32d..305d0669b04 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095217.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095217.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc2C[C@H]3N(C)CC[C@@]45C(Oc1c24)C(=O)C=C[C@@]35O CH$IUPAC: InChI=1S/C18H19NO4/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10/h3-6,13,16,21H,7-9H2,1-2H3/t13-,16?,17+,18-/m1/s1 CH$LINK: CAS 508-54-3 CH$LINK: INCHIKEY YYCRAERBSFHMPL-FSFXSCMFSA-N +CH$LINK: ChemOnt CHEMONTID:0000058; Organic compounds; Alkaloids and derivatives; Morphinans AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095218.txt b/BAFG/MSBNK-BAFG-CSL2311095218.txt index fa858371874..2f78b504d1e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095218.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095218.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc2C[C@H]3N(C)CC[C@@]45C(Oc1c24)C(=O)C=C[C@@]35O CH$IUPAC: InChI=1S/C18H19NO4/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10/h3-6,13,16,21H,7-9H2,1-2H3/t13-,16?,17+,18-/m1/s1 CH$LINK: CAS 508-54-3 CH$LINK: INCHIKEY YYCRAERBSFHMPL-FSFXSCMFSA-N +CH$LINK: ChemOnt CHEMONTID:0000058; Organic compounds; Alkaloids and derivatives; Morphinans AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095219.txt b/BAFG/MSBNK-BAFG-CSL2311095219.txt index 467f13b8854..f6efb112141 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095219.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095219.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc2C[C@H]3N(C)CC[C@@]45C(Oc1c24)C(=O)C=C[C@@]35O CH$IUPAC: InChI=1S/C18H19NO4/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10/h3-6,13,16,21H,7-9H2,1-2H3/t13-,16?,17+,18-/m1/s1 CH$LINK: CAS 508-54-3 CH$LINK: INCHIKEY YYCRAERBSFHMPL-FSFXSCMFSA-N +CH$LINK: ChemOnt CHEMONTID:0000058; Organic compounds; Alkaloids and derivatives; Morphinans AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109522.txt b/BAFG/MSBNK-BAFG-CSL231109522.txt index c90078ac97c..d4b0e89acaf 100644 --- a/BAFG/MSBNK-BAFG-CSL231109522.txt +++ b/BAFG/MSBNK-BAFG-CSL231109522.txt @@ -13,6 +13,7 @@ CH$EXACT_MASS: 362.3054 CH$SMILES: CCCCCCCCCCC(C(=O)OCC)[N+](C)(C)Cc1ccccc1 CH$IUPAC: InChI=1S/C23H40NO2/c1-5-7-8-9-10-11-12-16-19-22(23(25)26-6-2)24(3,4)20-21-17-14-13-15-18-21/h13-15,17-18,22H,5-12,16,19-20H2,1-4H3/q+1 CH$LINK: INCHIKEY UBHDSOZILBGALL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095220.txt b/BAFG/MSBNK-BAFG-CSL2311095220.txt index f187c815830..0ee2df76180 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095220.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095220.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc2C[C@H]3N(C)CC[C@@]45C(Oc1c24)C(=O)C=C[C@@]35O CH$IUPAC: InChI=1S/C18H19NO4/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10/h3-6,13,16,21H,7-9H2,1-2H3/t13-,16?,17+,18-/m1/s1 CH$LINK: CAS 508-54-3 CH$LINK: INCHIKEY YYCRAERBSFHMPL-FSFXSCMFSA-N +CH$LINK: ChemOnt CHEMONTID:0000058; Organic compounds; Alkaloids and derivatives; Morphinans AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095221.txt b/BAFG/MSBNK-BAFG-CSL2311095221.txt index be88a3f74b9..020d6a11b57 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095221.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095221.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc2C[C@H]3N(C)CC[C@@]45C(Oc1c24)C(=O)C=C[C@@]35O CH$IUPAC: InChI=1S/C18H19NO4/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10/h3-6,13,16,21H,7-9H2,1-2H3/t13-,16?,17+,18-/m1/s1 CH$LINK: CAS 508-54-3 CH$LINK: INCHIKEY YYCRAERBSFHMPL-FSFXSCMFSA-N +CH$LINK: ChemOnt CHEMONTID:0000058; Organic compounds; Alkaloids and derivatives; Morphinans AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095222.txt b/BAFG/MSBNK-BAFG-CSL2311095222.txt index dbfa2d33726..be6b807a283 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095222.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095222.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc2C[C@H]3N(C)CC[C@@]45C(Oc1c24)C(=O)C=C[C@@]35O CH$IUPAC: InChI=1S/C18H19NO4/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10/h3-6,13,16,21H,7-9H2,1-2H3/t13-,16?,17+,18-/m1/s1 CH$LINK: CAS 508-54-3 CH$LINK: INCHIKEY YYCRAERBSFHMPL-FSFXSCMFSA-N +CH$LINK: ChemOnt CHEMONTID:0000058; Organic compounds; Alkaloids and derivatives; Morphinans AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095223.txt b/BAFG/MSBNK-BAFG-CSL2311095223.txt index a4143d5df7c..7d39fcf5926 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095223.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095223.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc2C[C@H]3N(C)CC[C@@]45C(Oc1c24)C(=O)C=C[C@@]35O CH$IUPAC: InChI=1S/C18H19NO4/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10/h3-6,13,16,21H,7-9H2,1-2H3/t13-,16?,17+,18-/m1/s1 CH$LINK: CAS 508-54-3 CH$LINK: INCHIKEY YYCRAERBSFHMPL-FSFXSCMFSA-N +CH$LINK: ChemOnt CHEMONTID:0000058; Organic compounds; Alkaloids and derivatives; Morphinans AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095224.txt b/BAFG/MSBNK-BAFG-CSL2311095224.txt index ac629098cc4..ebe46e52c58 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095224.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095224.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc2C[C@H]3N(C)CC[C@@]45C(Oc1c24)C(=O)C=C[C@@]35O CH$IUPAC: InChI=1S/C18H19NO4/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10/h3-6,13,16,21H,7-9H2,1-2H3/t13-,16?,17+,18-/m1/s1 CH$LINK: CAS 508-54-3 CH$LINK: INCHIKEY YYCRAERBSFHMPL-FSFXSCMFSA-N +CH$LINK: ChemOnt CHEMONTID:0000058; Organic compounds; Alkaloids and derivatives; Morphinans AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095225.txt b/BAFG/MSBNK-BAFG-CSL2311095225.txt index 50617442adf..364fbd7ec4e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095225.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095225.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc2C[C@H]3N(C)CC[C@@]45C(Oc1c24)C(=O)C=C[C@@]35O CH$IUPAC: InChI=1S/C18H19NO4/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10/h3-6,13,16,21H,7-9H2,1-2H3/t13-,16?,17+,18-/m1/s1 CH$LINK: CAS 508-54-3 CH$LINK: INCHIKEY YYCRAERBSFHMPL-FSFXSCMFSA-N +CH$LINK: ChemOnt CHEMONTID:0000058; Organic compounds; Alkaloids and derivatives; Morphinans AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095226.txt b/BAFG/MSBNK-BAFG-CSL2311095226.txt index 0b763034d8d..a19d281a9b8 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095226.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095226.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc2C[C@H]3N(C)CC[C@@]45C(Oc1c24)C(=O)C=C[C@@]35O CH$IUPAC: InChI=1S/C18H19NO4/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10/h3-6,13,16,21H,7-9H2,1-2H3/t13-,16?,17+,18-/m1/s1 CH$LINK: CAS 508-54-3 CH$LINK: INCHIKEY YYCRAERBSFHMPL-FSFXSCMFSA-N +CH$LINK: ChemOnt CHEMONTID:0000058; Organic compounds; Alkaloids and derivatives; Morphinans AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095227.txt b/BAFG/MSBNK-BAFG-CSL2311095227.txt index 7db0d5e2b79..88ccb60ad09 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095227.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095227.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC/C=C/C(O)=O CH$IUPAC: InChI=1S/C6H10O2/c1-2-3-4-5-6(7)8/h4-5H,2-3H2,1H3,(H,7,8)/b5-4+ CH$LINK: CAS 13419-69-7 CH$LINK: INCHIKEY NIONDZDPPYHYKY-SNAWJCMRSA-N +CH$LINK: ChemOnt CHEMONTID:0000262; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty acids and conjugates AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095228.txt b/BAFG/MSBNK-BAFG-CSL2311095228.txt index 48a9c274b63..65ca0c10213 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095228.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095228.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC/C=C/C(O)=O CH$IUPAC: InChI=1S/C6H10O2/c1-2-3-4-5-6(7)8/h4-5H,2-3H2,1H3,(H,7,8)/b5-4+ CH$LINK: CAS 13419-69-7 CH$LINK: INCHIKEY NIONDZDPPYHYKY-SNAWJCMRSA-N +CH$LINK: ChemOnt CHEMONTID:0000262; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty acids and conjugates AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095229.txt b/BAFG/MSBNK-BAFG-CSL2311095229.txt index 7945f32d840..000565b5246 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095229.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095229.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC/C=C/C(O)=O CH$IUPAC: InChI=1S/C6H10O2/c1-2-3-4-5-6(7)8/h4-5H,2-3H2,1H3,(H,7,8)/b5-4+ CH$LINK: CAS 13419-69-7 CH$LINK: INCHIKEY NIONDZDPPYHYKY-SNAWJCMRSA-N +CH$LINK: ChemOnt CHEMONTID:0000262; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty acids and conjugates AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109523.txt b/BAFG/MSBNK-BAFG-CSL231109523.txt index 7533991ec6e..a1118203752 100644 --- a/BAFG/MSBNK-BAFG-CSL231109523.txt +++ b/BAFG/MSBNK-BAFG-CSL231109523.txt @@ -13,6 +13,7 @@ CH$EXACT_MASS: 362.3054 CH$SMILES: CCCCCCCCCCC(C(=O)OCC)[N+](C)(C)Cc1ccccc1 CH$IUPAC: InChI=1S/C23H40NO2/c1-5-7-8-9-10-11-12-16-19-22(23(25)26-6-2)24(3,4)20-21-17-14-13-15-18-21/h13-15,17-18,22H,5-12,16,19-20H2,1-4H3/q+1 CH$LINK: INCHIKEY UBHDSOZILBGALL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095230.txt b/BAFG/MSBNK-BAFG-CSL2311095230.txt index c5dfb7a6b54..da84f1f043b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095230.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095230.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC/C=C/C(O)=O CH$IUPAC: InChI=1S/C6H10O2/c1-2-3-4-5-6(7)8/h4-5H,2-3H2,1H3,(H,7,8)/b5-4+ CH$LINK: CAS 13419-69-7 CH$LINK: INCHIKEY NIONDZDPPYHYKY-SNAWJCMRSA-N +CH$LINK: ChemOnt CHEMONTID:0000262; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty acids and conjugates AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095231.txt b/BAFG/MSBNK-BAFG-CSL2311095231.txt index e3562b0c378..1fd529735fb 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095231.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095231.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC/C=C/C(O)=O CH$IUPAC: InChI=1S/C6H10O2/c1-2-3-4-5-6(7)8/h4-5H,2-3H2,1H3,(H,7,8)/b5-4+ CH$LINK: CAS 13419-69-7 CH$LINK: INCHIKEY NIONDZDPPYHYKY-SNAWJCMRSA-N +CH$LINK: ChemOnt CHEMONTID:0000262; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty acids and conjugates AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095232.txt b/BAFG/MSBNK-BAFG-CSL2311095232.txt index 5ff8f6703b8..bf9da35691d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095232.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095232.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC/C=C/C(O)=O CH$IUPAC: InChI=1S/C6H10O2/c1-2-3-4-5-6(7)8/h4-5H,2-3H2,1H3,(H,7,8)/b5-4+ CH$LINK: CAS 13419-69-7 CH$LINK: INCHIKEY NIONDZDPPYHYKY-SNAWJCMRSA-N +CH$LINK: ChemOnt CHEMONTID:0000262; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty acids and conjugates AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095233.txt b/BAFG/MSBNK-BAFG-CSL2311095233.txt index 9692989defb..7409f18314f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095233.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095233.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC/C=C/C(O)=O CH$IUPAC: InChI=1S/C6H10O2/c1-2-3-4-5-6(7)8/h4-5H,2-3H2,1H3,(H,7,8)/b5-4+ CH$LINK: CAS 13419-69-7 CH$LINK: INCHIKEY NIONDZDPPYHYKY-SNAWJCMRSA-N +CH$LINK: ChemOnt CHEMONTID:0000262; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty acids and conjugates AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095234.txt b/BAFG/MSBNK-BAFG-CSL2311095234.txt index 4cf3e2e5e49..c53ebb6b102 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095234.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095234.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC/C=C/C(O)=O CH$IUPAC: InChI=1S/C6H10O2/c1-2-3-4-5-6(7)8/h4-5H,2-3H2,1H3,(H,7,8)/b5-4+ CH$LINK: CAS 13419-69-7 CH$LINK: INCHIKEY NIONDZDPPYHYKY-SNAWJCMRSA-N +CH$LINK: ChemOnt CHEMONTID:0000262; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty acids and conjugates AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095235.txt b/BAFG/MSBNK-BAFG-CSL2311095235.txt index 515eefde704..640a6ac7582 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095235.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095235.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC/C=C/C(O)=O CH$IUPAC: InChI=1S/C6H10O2/c1-2-3-4-5-6(7)8/h4-5H,2-3H2,1H3,(H,7,8)/b5-4+ CH$LINK: CAS 13419-69-7 CH$LINK: INCHIKEY NIONDZDPPYHYKY-SNAWJCMRSA-N +CH$LINK: ChemOnt CHEMONTID:0000262; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty acids and conjugates AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095236.txt b/BAFG/MSBNK-BAFG-CSL2311095236.txt index 0ccc598fc9c..077aec9ffa3 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095236.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095236.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC/C=C/C(O)=O CH$IUPAC: InChI=1S/C6H10O2/c1-2-3-4-5-6(7)8/h4-5H,2-3H2,1H3,(H,7,8)/b5-4+ CH$LINK: CAS 13419-69-7 CH$LINK: INCHIKEY NIONDZDPPYHYKY-SNAWJCMRSA-N +CH$LINK: ChemOnt CHEMONTID:0000262; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty acids and conjugates AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095237.txt b/BAFG/MSBNK-BAFG-CSL2311095237.txt index 7f53fd26973..1fa72a77dee 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095237.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095237.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC/C=C/C(O)=O CH$IUPAC: InChI=1S/C6H10O2/c1-2-3-4-5-6(7)8/h4-5H,2-3H2,1H3,(H,7,8)/b5-4+ CH$LINK: CAS 13419-69-7 CH$LINK: INCHIKEY NIONDZDPPYHYKY-SNAWJCMRSA-N +CH$LINK: ChemOnt CHEMONTID:0000262; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty acids and conjugates AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095238.txt b/BAFG/MSBNK-BAFG-CSL2311095238.txt index 909c0a52d1e..7cecba64466 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095238.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095238.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC/C=C/C(O)=O CH$IUPAC: InChI=1S/C6H10O2/c1-2-3-4-5-6(7)8/h4-5H,2-3H2,1H3,(H,7,8)/b5-4+ CH$LINK: CAS 13419-69-7 CH$LINK: INCHIKEY NIONDZDPPYHYKY-SNAWJCMRSA-N +CH$LINK: ChemOnt CHEMONTID:0000262; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty acids and conjugates AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095239.txt b/BAFG/MSBNK-BAFG-CSL2311095239.txt index 40ef276840b..7765b7b893e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095239.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095239.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC/C=C/C(O)=O CH$IUPAC: InChI=1S/C6H10O2/c1-2-3-4-5-6(7)8/h4-5H,2-3H2,1H3,(H,7,8)/b5-4+ CH$LINK: CAS 13419-69-7 CH$LINK: INCHIKEY NIONDZDPPYHYKY-SNAWJCMRSA-N +CH$LINK: ChemOnt CHEMONTID:0000262; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty acids and conjugates AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109524.txt b/BAFG/MSBNK-BAFG-CSL231109524.txt index e904a093e0e..59a902b1cf2 100644 --- a/BAFG/MSBNK-BAFG-CSL231109524.txt +++ b/BAFG/MSBNK-BAFG-CSL231109524.txt @@ -13,6 +13,7 @@ CH$EXACT_MASS: 362.3054 CH$SMILES: CCCCCCCCCCC(C(=O)OCC)[N+](C)(C)Cc1ccccc1 CH$IUPAC: InChI=1S/C23H40NO2/c1-5-7-8-9-10-11-12-16-19-22(23(25)26-6-2)24(3,4)20-21-17-14-13-15-18-21/h13-15,17-18,22H,5-12,16,19-20H2,1-4H3/q+1 CH$LINK: INCHIKEY UBHDSOZILBGALL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095240.txt b/BAFG/MSBNK-BAFG-CSL2311095240.txt index 8f7e5c44fc8..ed436f8ed2c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095240.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095240.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC/C=C/C(O)=O CH$IUPAC: InChI=1S/C6H10O2/c1-2-3-4-5-6(7)8/h4-5H,2-3H2,1H3,(H,7,8)/b5-4+ CH$LINK: CAS 13419-69-7 CH$LINK: INCHIKEY NIONDZDPPYHYKY-SNAWJCMRSA-N +CH$LINK: ChemOnt CHEMONTID:0000262; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty acids and conjugates AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095241.txt b/BAFG/MSBNK-BAFG-CSL2311095241.txt index 82b17b89896..81b4664e67e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095241.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095241.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC/C=C/C(O)=O CH$IUPAC: InChI=1S/C6H10O2/c1-2-3-4-5-6(7)8/h4-5H,2-3H2,1H3,(H,7,8)/b5-4+ CH$LINK: CAS 13419-69-7 CH$LINK: INCHIKEY NIONDZDPPYHYKY-SNAWJCMRSA-N +CH$LINK: ChemOnt CHEMONTID:0000262; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty acids and conjugates AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095242.txt b/BAFG/MSBNK-BAFG-CSL2311095242.txt index e427b67d3fe..e329ba15805 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095242.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095242.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)C1=C(COCCN)NC(=C(C1c2ccccc2Cl)C(=O)OC)C CH$IUPAC: InChI=1S/C20H25ClN2O5/c1-4-28-20(25)18-15(11-27-10-9-22)23-12(2)16(19(24)26-3)17(18)13-7-5-6-8-14(13)21/h5-8,17,23H,4,9-11,22H2,1-3H3 CH$LINK: CAS 88150-42-9 CH$LINK: INCHIKEY HTIQEAQVCYTUBX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002224; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Hydropyridines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095243.txt b/BAFG/MSBNK-BAFG-CSL2311095243.txt index ed861737ff1..2403a327795 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095243.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095243.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)C1=C(COCCN)NC(=C(C1c2ccccc2Cl)C(=O)OC)C CH$IUPAC: InChI=1S/C20H25ClN2O5/c1-4-28-20(25)18-15(11-27-10-9-22)23-12(2)16(19(24)26-3)17(18)13-7-5-6-8-14(13)21/h5-8,17,23H,4,9-11,22H2,1-3H3 CH$LINK: CAS 88150-42-9 CH$LINK: INCHIKEY HTIQEAQVCYTUBX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002224; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Hydropyridines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095244.txt b/BAFG/MSBNK-BAFG-CSL2311095244.txt index 7eb6e2ea7b2..9f9281a310c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095244.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095244.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)C1=C(COCCN)NC(=C(C1c2ccccc2Cl)C(=O)OC)C CH$IUPAC: InChI=1S/C20H25ClN2O5/c1-4-28-20(25)18-15(11-27-10-9-22)23-12(2)16(19(24)26-3)17(18)13-7-5-6-8-14(13)21/h5-8,17,23H,4,9-11,22H2,1-3H3 CH$LINK: CAS 88150-42-9 CH$LINK: INCHIKEY HTIQEAQVCYTUBX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002224; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Hydropyridines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095245.txt b/BAFG/MSBNK-BAFG-CSL2311095245.txt index 70aa3746029..6bf6a4f890d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095245.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095245.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)C1=C(COCCN)NC(=C(C1c2ccccc2Cl)C(=O)OC)C CH$IUPAC: InChI=1S/C20H25ClN2O5/c1-4-28-20(25)18-15(11-27-10-9-22)23-12(2)16(19(24)26-3)17(18)13-7-5-6-8-14(13)21/h5-8,17,23H,4,9-11,22H2,1-3H3 CH$LINK: CAS 88150-42-9 CH$LINK: INCHIKEY HTIQEAQVCYTUBX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002224; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Hydropyridines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095246.txt b/BAFG/MSBNK-BAFG-CSL2311095246.txt index 6aa6880fd1a..0117e1420b4 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095246.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095246.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)C1=C(COCCN)NC(=C(C1c2ccccc2Cl)C(=O)OC)C CH$IUPAC: InChI=1S/C20H25ClN2O5/c1-4-28-20(25)18-15(11-27-10-9-22)23-12(2)16(19(24)26-3)17(18)13-7-5-6-8-14(13)21/h5-8,17,23H,4,9-11,22H2,1-3H3 CH$LINK: CAS 88150-42-9 CH$LINK: INCHIKEY HTIQEAQVCYTUBX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002224; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Hydropyridines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095247.txt b/BAFG/MSBNK-BAFG-CSL2311095247.txt index f0fd6757e93..7594d1f7dd1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095247.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095247.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)C1=C(COCCN)NC(=C(C1c2ccccc2Cl)C(=O)OC)C CH$IUPAC: InChI=1S/C20H25ClN2O5/c1-4-28-20(25)18-15(11-27-10-9-22)23-12(2)16(19(24)26-3)17(18)13-7-5-6-8-14(13)21/h5-8,17,23H,4,9-11,22H2,1-3H3 CH$LINK: CAS 88150-42-9 CH$LINK: INCHIKEY HTIQEAQVCYTUBX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002224; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Hydropyridines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095248.txt b/BAFG/MSBNK-BAFG-CSL2311095248.txt index a184e4e2f11..e225ec1731e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095248.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095248.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)C1=C(COCCN)NC(=C(C1c2ccccc2Cl)C(=O)OC)C CH$IUPAC: InChI=1S/C20H25ClN2O5/c1-4-28-20(25)18-15(11-27-10-9-22)23-12(2)16(19(24)26-3)17(18)13-7-5-6-8-14(13)21/h5-8,17,23H,4,9-11,22H2,1-3H3 CH$LINK: CAS 88150-42-9 CH$LINK: INCHIKEY HTIQEAQVCYTUBX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002224; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Hydropyridines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095249.txt b/BAFG/MSBNK-BAFG-CSL2311095249.txt index 9b3532af9fc..3a24934fc7d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095249.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095249.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)C1=C(COCCN)NC(=C(C1c2ccccc2Cl)C(=O)OC)C CH$IUPAC: InChI=1S/C20H25ClN2O5/c1-4-28-20(25)18-15(11-27-10-9-22)23-12(2)16(19(24)26-3)17(18)13-7-5-6-8-14(13)21/h5-8,17,23H,4,9-11,22H2,1-3H3 CH$LINK: CAS 88150-42-9 CH$LINK: INCHIKEY HTIQEAQVCYTUBX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002224; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Hydropyridines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109525.txt b/BAFG/MSBNK-BAFG-CSL231109525.txt index a5f82b9985c..8f1be14cd24 100644 --- a/BAFG/MSBNK-BAFG-CSL231109525.txt +++ b/BAFG/MSBNK-BAFG-CSL231109525.txt @@ -13,6 +13,7 @@ CH$EXACT_MASS: 362.3054 CH$SMILES: CCCCCCCCCCC(C(=O)OCC)[N+](C)(C)Cc1ccccc1 CH$IUPAC: InChI=1S/C23H40NO2/c1-5-7-8-9-10-11-12-16-19-22(23(25)26-6-2)24(3,4)20-21-17-14-13-15-18-21/h13-15,17-18,22H,5-12,16,19-20H2,1-4H3/q+1 CH$LINK: INCHIKEY UBHDSOZILBGALL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095250.txt b/BAFG/MSBNK-BAFG-CSL2311095250.txt index 146eb05c044..4613127d4be 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095250.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095250.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)C1=C(COCCN)NC(=C(C1c2ccccc2Cl)C(=O)OC)C CH$IUPAC: InChI=1S/C20H25ClN2O5/c1-4-28-20(25)18-15(11-27-10-9-22)23-12(2)16(19(24)26-3)17(18)13-7-5-6-8-14(13)21/h5-8,17,23H,4,9-11,22H2,1-3H3 CH$LINK: CAS 88150-42-9 CH$LINK: INCHIKEY HTIQEAQVCYTUBX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002224; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Hydropyridines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095251.txt b/BAFG/MSBNK-BAFG-CSL2311095251.txt index f078f10122e..328e34fd910 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095251.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095251.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)C1=C(COCCN)NC(=C(C1c2ccccc2Cl)C(=O)OC)C CH$IUPAC: InChI=1S/C20H25ClN2O5/c1-4-28-20(25)18-15(11-27-10-9-22)23-12(2)16(19(24)26-3)17(18)13-7-5-6-8-14(13)21/h5-8,17,23H,4,9-11,22H2,1-3H3 CH$LINK: CAS 88150-42-9 CH$LINK: INCHIKEY HTIQEAQVCYTUBX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002224; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Hydropyridines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095252.txt b/BAFG/MSBNK-BAFG-CSL2311095252.txt index 91d20d67e86..60f2f1a1f3b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095252.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095252.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)C1=C(COCCN)NC(=C(C1c2ccccc2Cl)C(=O)OC)C CH$IUPAC: InChI=1S/C20H25ClN2O5/c1-4-28-20(25)18-15(11-27-10-9-22)23-12(2)16(19(24)26-3)17(18)13-7-5-6-8-14(13)21/h5-8,17,23H,4,9-11,22H2,1-3H3 CH$LINK: CAS 88150-42-9 CH$LINK: INCHIKEY HTIQEAQVCYTUBX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002224; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Hydropyridines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095253.txt b/BAFG/MSBNK-BAFG-CSL2311095253.txt index 5102ddb0185..2f9a46161b2 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095253.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095253.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)C1=C(COCCN)NC(=C(C1c2ccccc2Cl)C(=O)OC)C CH$IUPAC: InChI=1S/C20H25ClN2O5/c1-4-28-20(25)18-15(11-27-10-9-22)23-12(2)16(19(24)26-3)17(18)13-7-5-6-8-14(13)21/h5-8,17,23H,4,9-11,22H2,1-3H3 CH$LINK: CAS 88150-42-9 CH$LINK: INCHIKEY HTIQEAQVCYTUBX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002224; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Hydropyridines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095254.txt b/BAFG/MSBNK-BAFG-CSL2311095254.txt index 750504249a2..da10bce741b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095254.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095254.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)C1=C(COCCN)NC(=C(C1c2ccccc2Cl)C(=O)OC)C CH$IUPAC: InChI=1S/C20H25ClN2O5/c1-4-28-20(25)18-15(11-27-10-9-22)23-12(2)16(19(24)26-3)17(18)13-7-5-6-8-14(13)21/h5-8,17,23H,4,9-11,22H2,1-3H3 CH$LINK: CAS 88150-42-9 CH$LINK: INCHIKEY HTIQEAQVCYTUBX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002224; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Hydropyridines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095255.txt b/BAFG/MSBNK-BAFG-CSL2311095255.txt index ad59817a2bc..b9b54701517 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095255.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095255.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)C1=C(COCCN)NC(=C(C1c2ccccc2Cl)C(=O)OC)C CH$IUPAC: InChI=1S/C20H25ClN2O5/c1-4-28-20(25)18-15(11-27-10-9-22)23-12(2)16(19(24)26-3)17(18)13-7-5-6-8-14(13)21/h5-8,17,23H,4,9-11,22H2,1-3H3 CH$LINK: CAS 88150-42-9 CH$LINK: INCHIKEY HTIQEAQVCYTUBX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002224; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Hydropyridines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095256.txt b/BAFG/MSBNK-BAFG-CSL2311095256.txt index 123d01b3f6b..b0aee0595d7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095256.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095256.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)C1=C(COCCN)NC(=C(C1c2ccccc2Cl)C(=O)OC)C CH$IUPAC: InChI=1S/C20H25ClN2O5/c1-4-28-20(25)18-15(11-27-10-9-22)23-12(2)16(19(24)26-3)17(18)13-7-5-6-8-14(13)21/h5-8,17,23H,4,9-11,22H2,1-3H3 CH$LINK: CAS 88150-42-9 CH$LINK: INCHIKEY HTIQEAQVCYTUBX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002224; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Hydropyridines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095257.txt b/BAFG/MSBNK-BAFG-CSL2311095257.txt index cbcd6ef1cd1..2f521538e43 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095257.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095257.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)C1=C(COCCN)NC(=C(C1c2ccccc2Cl)C(=O)OC)C CH$IUPAC: InChI=1S/C20H25ClN2O5/c1-4-28-20(25)18-15(11-27-10-9-22)23-12(2)16(19(24)26-3)17(18)13-7-5-6-8-14(13)21/h5-8,17,23H,4,9-11,22H2,1-3H3 CH$LINK: CAS 88150-42-9 CH$LINK: INCHIKEY HTIQEAQVCYTUBX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002224; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Hydropyridines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095258.txt b/BAFG/MSBNK-BAFG-CSL2311095258.txt index 134dddf5f02..0371a4abf0e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095258.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095258.txt @@ -15,6 +15,7 @@ CH$SMILES: [nH]1c2ccccc2nc1c3cscn3 CH$IUPAC: InChI=1S/C10H7N3S/c1-2-4-8-7(3-1)12-10(13-8)9-5-14-6-11-9/h1-6H,(H,12,13) CH$LINK: CAS 148-79-8 CH$LINK: INCHIKEY WJCNZQLZVWNLKY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095259.txt b/BAFG/MSBNK-BAFG-CSL2311095259.txt index e264e0bf923..2b91a4c9e4d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095259.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095259.txt @@ -15,6 +15,7 @@ CH$SMILES: [nH]1c2ccccc2nc1c3cscn3 CH$IUPAC: InChI=1S/C10H7N3S/c1-2-4-8-7(3-1)12-10(13-8)9-5-14-6-11-9/h1-6H,(H,12,13) CH$LINK: CAS 148-79-8 CH$LINK: INCHIKEY WJCNZQLZVWNLKY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109526.txt b/BAFG/MSBNK-BAFG-CSL231109526.txt index 25ad3565b7d..a37c4ca3936 100644 --- a/BAFG/MSBNK-BAFG-CSL231109526.txt +++ b/BAFG/MSBNK-BAFG-CSL231109526.txt @@ -13,6 +13,7 @@ CH$EXACT_MASS: 362.3054 CH$SMILES: CCCCCCCCCCC(C(=O)OCC)[N+](C)(C)Cc1ccccc1 CH$IUPAC: InChI=1S/C23H40NO2/c1-5-7-8-9-10-11-12-16-19-22(23(25)26-6-2)24(3,4)20-21-17-14-13-15-18-21/h13-15,17-18,22H,5-12,16,19-20H2,1-4H3/q+1 CH$LINK: INCHIKEY UBHDSOZILBGALL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095260.txt b/BAFG/MSBNK-BAFG-CSL2311095260.txt index e053fcbadab..294ca7a4eea 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095260.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095260.txt @@ -15,6 +15,7 @@ CH$SMILES: [nH]1c2ccccc2nc1c3cscn3 CH$IUPAC: InChI=1S/C10H7N3S/c1-2-4-8-7(3-1)12-10(13-8)9-5-14-6-11-9/h1-6H,(H,12,13) CH$LINK: CAS 148-79-8 CH$LINK: INCHIKEY WJCNZQLZVWNLKY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095261.txt b/BAFG/MSBNK-BAFG-CSL2311095261.txt index 530cdbe588b..82911b45292 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095261.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095261.txt @@ -15,6 +15,7 @@ CH$SMILES: [nH]1c2ccccc2nc1c3cscn3 CH$IUPAC: InChI=1S/C10H7N3S/c1-2-4-8-7(3-1)12-10(13-8)9-5-14-6-11-9/h1-6H,(H,12,13) CH$LINK: CAS 148-79-8 CH$LINK: INCHIKEY WJCNZQLZVWNLKY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095262.txt b/BAFG/MSBNK-BAFG-CSL2311095262.txt index 439c8abbc7e..e5c947c1c69 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095262.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095262.txt @@ -15,6 +15,7 @@ CH$SMILES: [nH]1c2ccccc2nc1c3cscn3 CH$IUPAC: InChI=1S/C10H7N3S/c1-2-4-8-7(3-1)12-10(13-8)9-5-14-6-11-9/h1-6H,(H,12,13) CH$LINK: CAS 148-79-8 CH$LINK: INCHIKEY WJCNZQLZVWNLKY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095263.txt b/BAFG/MSBNK-BAFG-CSL2311095263.txt index e59f54c98de..f63a45023fb 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095263.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095263.txt @@ -15,6 +15,7 @@ CH$SMILES: [nH]1c2ccccc2nc1c3cscn3 CH$IUPAC: InChI=1S/C10H7N3S/c1-2-4-8-7(3-1)12-10(13-8)9-5-14-6-11-9/h1-6H,(H,12,13) CH$LINK: CAS 148-79-8 CH$LINK: INCHIKEY WJCNZQLZVWNLKY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095264.txt b/BAFG/MSBNK-BAFG-CSL2311095264.txt index 0266321cc54..6b8f8ed2555 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095264.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095264.txt @@ -15,6 +15,7 @@ CH$SMILES: [nH]1c2ccccc2nc1c3cscn3 CH$IUPAC: InChI=1S/C10H7N3S/c1-2-4-8-7(3-1)12-10(13-8)9-5-14-6-11-9/h1-6H,(H,12,13) CH$LINK: CAS 148-79-8 CH$LINK: INCHIKEY WJCNZQLZVWNLKY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095265.txt b/BAFG/MSBNK-BAFG-CSL2311095265.txt index e3ffef5a4b2..81b591e024e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095265.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095265.txt @@ -15,6 +15,7 @@ CH$SMILES: [nH]1c2ccccc2nc1c3cscn3 CH$IUPAC: InChI=1S/C10H7N3S/c1-2-4-8-7(3-1)12-10(13-8)9-5-14-6-11-9/h1-6H,(H,12,13) CH$LINK: CAS 148-79-8 CH$LINK: INCHIKEY WJCNZQLZVWNLKY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095266.txt b/BAFG/MSBNK-BAFG-CSL2311095266.txt index cf7d43ef464..cf0578b0523 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095266.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095266.txt @@ -15,6 +15,7 @@ CH$SMILES: [nH]1c2ccccc2nc1c3cscn3 CH$IUPAC: InChI=1S/C10H7N3S/c1-2-4-8-7(3-1)12-10(13-8)9-5-14-6-11-9/h1-6H,(H,12,13) CH$LINK: CAS 148-79-8 CH$LINK: INCHIKEY WJCNZQLZVWNLKY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095267.txt b/BAFG/MSBNK-BAFG-CSL2311095267.txt index 636f9cc4e0a..6d2e5559872 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095267.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095267.txt @@ -15,6 +15,7 @@ CH$SMILES: [nH]1c2ccccc2nc1c3cscn3 CH$IUPAC: InChI=1S/C10H7N3S/c1-2-4-8-7(3-1)12-10(13-8)9-5-14-6-11-9/h1-6H,(H,12,13) CH$LINK: CAS 148-79-8 CH$LINK: INCHIKEY WJCNZQLZVWNLKY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095268.txt b/BAFG/MSBNK-BAFG-CSL2311095268.txt index 0b75e651869..c7d7b0a7eed 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095268.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095268.txt @@ -15,6 +15,7 @@ CH$SMILES: [nH]1c2ccccc2nc1c3cscn3 CH$IUPAC: InChI=1S/C10H7N3S/c1-2-4-8-7(3-1)12-10(13-8)9-5-14-6-11-9/h1-6H,(H,12,13) CH$LINK: CAS 148-79-8 CH$LINK: INCHIKEY WJCNZQLZVWNLKY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095269.txt b/BAFG/MSBNK-BAFG-CSL2311095269.txt index b87cb0995bc..02f938c2e31 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095269.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095269.txt @@ -15,6 +15,7 @@ CH$SMILES: [nH]1c2ccccc2nc1c3cscn3 CH$IUPAC: InChI=1S/C10H7N3S/c1-2-4-8-7(3-1)12-10(13-8)9-5-14-6-11-9/h1-6H,(H,12,13) CH$LINK: CAS 148-79-8 CH$LINK: INCHIKEY WJCNZQLZVWNLKY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109527.txt b/BAFG/MSBNK-BAFG-CSL231109527.txt index efcc49668c4..562a374e63c 100644 --- a/BAFG/MSBNK-BAFG-CSL231109527.txt +++ b/BAFG/MSBNK-BAFG-CSL231109527.txt @@ -13,6 +13,7 @@ CH$EXACT_MASS: 362.3054 CH$SMILES: CCCCCCCCCCC(C(=O)OCC)[N+](C)(C)Cc1ccccc1 CH$IUPAC: InChI=1S/C23H40NO2/c1-5-7-8-9-10-11-12-16-19-22(23(25)26-6-2)24(3,4)20-21-17-14-13-15-18-21/h13-15,17-18,22H,5-12,16,19-20H2,1-4H3/q+1 CH$LINK: INCHIKEY UBHDSOZILBGALL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095270.txt b/BAFG/MSBNK-BAFG-CSL2311095270.txt index 0073698bd93..58624fdfa37 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095270.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095270.txt @@ -15,6 +15,7 @@ CH$SMILES: [nH]1c2ccccc2nc1c3cscn3 CH$IUPAC: InChI=1S/C10H7N3S/c1-2-4-8-7(3-1)12-10(13-8)9-5-14-6-11-9/h1-6H,(H,12,13) CH$LINK: CAS 148-79-8 CH$LINK: INCHIKEY WJCNZQLZVWNLKY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095271.txt b/BAFG/MSBNK-BAFG-CSL2311095271.txt index 3abd3254219..9f0b27b71e4 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095271.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095271.txt @@ -15,6 +15,7 @@ CH$SMILES: [nH]1c2ccccc2nc1c3cscn3 CH$IUPAC: InChI=1S/C10H7N3S/c1-2-4-8-7(3-1)12-10(13-8)9-5-14-6-11-9/h1-6H,(H,12,13) CH$LINK: CAS 148-79-8 CH$LINK: INCHIKEY WJCNZQLZVWNLKY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095272.txt b/BAFG/MSBNK-BAFG-CSL2311095272.txt index 50a2a2b6467..e7889dcd7cb 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095272.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095272.txt @@ -15,6 +15,7 @@ CH$SMILES: [nH]1c2ccccc2nc1c3cscn3 CH$IUPAC: InChI=1S/C10H7N3S/c1-2-4-8-7(3-1)12-10(13-8)9-5-14-6-11-9/h1-6H,(H,12,13) CH$LINK: CAS 148-79-8 CH$LINK: INCHIKEY WJCNZQLZVWNLKY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095273.txt b/BAFG/MSBNK-BAFG-CSL2311095273.txt index ba0fdd78139..ea3ca16a6b0 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095273.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095273.txt @@ -15,6 +15,7 @@ CH$SMILES: [nH]1c2ccccc2nc1c3cscn3 CH$IUPAC: InChI=1S/C10H7N3S/c1-2-4-8-7(3-1)12-10(13-8)9-5-14-6-11-9/h1-6H,(H,12,13) CH$LINK: CAS 148-79-8 CH$LINK: INCHIKEY WJCNZQLZVWNLKY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095274.txt b/BAFG/MSBNK-BAFG-CSL2311095274.txt index 9d9c9dbf4e2..421714280f5 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095274.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095274.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@H]1C[C@H]2[C@@H]3CC[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@H]2[C@@] CH$IUPAC: InChI=1S/C22H30O5/c1-12-8-14-15-5-7-22(27,18(26)11-23)21(15,3)10-17(25)19(14)20(2)6-4-13(24)9-16(12)20/h4,6,9,12,14-15,17,19,23,25,27H,5,7-8,10-11H2,1-3H3/t12-,14-,15-,17-,19+,20-,21-,22-/m0/s1 CH$LINK: CAS 83-43-2 CH$LINK: INCHIKEY VHRSUDSXCMQTMA-PJHHCJLFSA-N +CH$LINK: ChemOnt CHEMONTID:0001295; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Hydroxysteroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095275.txt b/BAFG/MSBNK-BAFG-CSL2311095275.txt index 9bafbdfbd40..eee6d6b38da 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095275.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095275.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@H]1C[C@H]2[C@@H]3CC[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@H]2[C@@] CH$IUPAC: InChI=1S/C22H30O5/c1-12-8-14-15-5-7-22(27,18(26)11-23)21(15,3)10-17(25)19(14)20(2)6-4-13(24)9-16(12)20/h4,6,9,12,14-15,17,19,23,25,27H,5,7-8,10-11H2,1-3H3/t12-,14-,15-,17-,19+,20-,21-,22-/m0/s1 CH$LINK: CAS 83-43-2 CH$LINK: INCHIKEY VHRSUDSXCMQTMA-PJHHCJLFSA-N +CH$LINK: ChemOnt CHEMONTID:0001295; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Hydroxysteroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095276.txt b/BAFG/MSBNK-BAFG-CSL2311095276.txt index 6318627b542..16295cfdf47 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095276.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095276.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@H]1C[C@H]2[C@@H]3CC[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@H]2[C@@] CH$IUPAC: InChI=1S/C22H30O5/c1-12-8-14-15-5-7-22(27,18(26)11-23)21(15,3)10-17(25)19(14)20(2)6-4-13(24)9-16(12)20/h4,6,9,12,14-15,17,19,23,25,27H,5,7-8,10-11H2,1-3H3/t12-,14-,15-,17-,19+,20-,21-,22-/m0/s1 CH$LINK: CAS 83-43-2 CH$LINK: INCHIKEY VHRSUDSXCMQTMA-PJHHCJLFSA-N +CH$LINK: ChemOnt CHEMONTID:0001295; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Hydroxysteroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095277.txt b/BAFG/MSBNK-BAFG-CSL2311095277.txt index 4a8f010ac1f..5c65477e539 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095277.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095277.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@H]1C[C@H]2[C@@H]3CC[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@H]2[C@@] CH$IUPAC: InChI=1S/C22H30O5/c1-12-8-14-15-5-7-22(27,18(26)11-23)21(15,3)10-17(25)19(14)20(2)6-4-13(24)9-16(12)20/h4,6,9,12,14-15,17,19,23,25,27H,5,7-8,10-11H2,1-3H3/t12-,14-,15-,17-,19+,20-,21-,22-/m0/s1 CH$LINK: CAS 83-43-2 CH$LINK: INCHIKEY VHRSUDSXCMQTMA-PJHHCJLFSA-N +CH$LINK: ChemOnt CHEMONTID:0001295; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Hydroxysteroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095278.txt b/BAFG/MSBNK-BAFG-CSL2311095278.txt index b318ae569e5..d779e249d83 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095278.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095278.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@H]1C[C@H]2[C@@H]3CC[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@H]2[C@@] CH$IUPAC: InChI=1S/C22H30O5/c1-12-8-14-15-5-7-22(27,18(26)11-23)21(15,3)10-17(25)19(14)20(2)6-4-13(24)9-16(12)20/h4,6,9,12,14-15,17,19,23,25,27H,5,7-8,10-11H2,1-3H3/t12-,14-,15-,17-,19+,20-,21-,22-/m0/s1 CH$LINK: CAS 83-43-2 CH$LINK: INCHIKEY VHRSUDSXCMQTMA-PJHHCJLFSA-N +CH$LINK: ChemOnt CHEMONTID:0001295; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Hydroxysteroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095279.txt b/BAFG/MSBNK-BAFG-CSL2311095279.txt index 35aca4d1768..c3c7158ffc9 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095279.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095279.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@H]1C[C@H]2[C@@H]3CC[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@H]2[C@@] CH$IUPAC: InChI=1S/C22H30O5/c1-12-8-14-15-5-7-22(27,18(26)11-23)21(15,3)10-17(25)19(14)20(2)6-4-13(24)9-16(12)20/h4,6,9,12,14-15,17,19,23,25,27H,5,7-8,10-11H2,1-3H3/t12-,14-,15-,17-,19+,20-,21-,22-/m0/s1 CH$LINK: CAS 83-43-2 CH$LINK: INCHIKEY VHRSUDSXCMQTMA-PJHHCJLFSA-N +CH$LINK: ChemOnt CHEMONTID:0001295; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Hydroxysteroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109528.txt b/BAFG/MSBNK-BAFG-CSL231109528.txt index f41d3c97db6..fad0f83108d 100644 --- a/BAFG/MSBNK-BAFG-CSL231109528.txt +++ b/BAFG/MSBNK-BAFG-CSL231109528.txt @@ -13,6 +13,7 @@ CH$EXACT_MASS: 362.3054 CH$SMILES: CCCCCCCCCCC(C(=O)OCC)[N+](C)(C)Cc1ccccc1 CH$IUPAC: InChI=1S/C23H40NO2/c1-5-7-8-9-10-11-12-16-19-22(23(25)26-6-2)24(3,4)20-21-17-14-13-15-18-21/h13-15,17-18,22H,5-12,16,19-20H2,1-4H3/q+1 CH$LINK: INCHIKEY UBHDSOZILBGALL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095280.txt b/BAFG/MSBNK-BAFG-CSL2311095280.txt index c00f77833c4..42f17a3857c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095280.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095280.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@H]1C[C@H]2[C@@H]3CC[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@H]2[C@@] CH$IUPAC: InChI=1S/C22H30O5/c1-12-8-14-15-5-7-22(27,18(26)11-23)21(15,3)10-17(25)19(14)20(2)6-4-13(24)9-16(12)20/h4,6,9,12,14-15,17,19,23,25,27H,5,7-8,10-11H2,1-3H3/t12-,14-,15-,17-,19+,20-,21-,22-/m0/s1 CH$LINK: CAS 83-43-2 CH$LINK: INCHIKEY VHRSUDSXCMQTMA-PJHHCJLFSA-N +CH$LINK: ChemOnt CHEMONTID:0001295; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Hydroxysteroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095281.txt b/BAFG/MSBNK-BAFG-CSL2311095281.txt index 99f0590e956..f5acb15d88d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095281.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095281.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@H]1C[C@H]2[C@@H]3CC[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@H]2[C@@] CH$IUPAC: InChI=1S/C22H30O5/c1-12-8-14-15-5-7-22(27,18(26)11-23)21(15,3)10-17(25)19(14)20(2)6-4-13(24)9-16(12)20/h4,6,9,12,14-15,17,19,23,25,27H,5,7-8,10-11H2,1-3H3/t12-,14-,15-,17-,19+,20-,21-,22-/m0/s1 CH$LINK: CAS 83-43-2 CH$LINK: INCHIKEY VHRSUDSXCMQTMA-PJHHCJLFSA-N +CH$LINK: ChemOnt CHEMONTID:0001295; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Hydroxysteroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095282.txt b/BAFG/MSBNK-BAFG-CSL2311095282.txt index f8481882430..5eaa1a18390 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095282.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095282.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@H]1C[C@H]2[C@@H]3CC[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@H]2[C@@] CH$IUPAC: InChI=1S/C22H30O5/c1-12-8-14-15-5-7-22(27,18(26)11-23)21(15,3)10-17(25)19(14)20(2)6-4-13(24)9-16(12)20/h4,6,9,12,14-15,17,19,23,25,27H,5,7-8,10-11H2,1-3H3/t12-,14-,15-,17-,19+,20-,21-,22-/m0/s1 CH$LINK: CAS 83-43-2 CH$LINK: INCHIKEY VHRSUDSXCMQTMA-PJHHCJLFSA-N +CH$LINK: ChemOnt CHEMONTID:0001295; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Hydroxysteroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095283.txt b/BAFG/MSBNK-BAFG-CSL2311095283.txt index 80e65c9749e..25ea2ccd7ba 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095283.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095283.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@H]1C[C@H]2[C@@H]3CC[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@H]2[C@@] CH$IUPAC: InChI=1S/C22H30O5/c1-12-8-14-15-5-7-22(27,18(26)11-23)21(15,3)10-17(25)19(14)20(2)6-4-13(24)9-16(12)20/h4,6,9,12,14-15,17,19,23,25,27H,5,7-8,10-11H2,1-3H3/t12-,14-,15-,17-,19+,20-,21-,22-/m0/s1 CH$LINK: CAS 83-43-2 CH$LINK: INCHIKEY VHRSUDSXCMQTMA-PJHHCJLFSA-N +CH$LINK: ChemOnt CHEMONTID:0001295; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Hydroxysteroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095284.txt b/BAFG/MSBNK-BAFG-CSL2311095284.txt index c0d1f4ce473..d2f5b999d06 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095284.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095284.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@H]1C[C@H]2[C@@H]3CC[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@H]2[C@@] CH$IUPAC: InChI=1S/C22H30O5/c1-12-8-14-15-5-7-22(27,18(26)11-23)21(15,3)10-17(25)19(14)20(2)6-4-13(24)9-16(12)20/h4,6,9,12,14-15,17,19,23,25,27H,5,7-8,10-11H2,1-3H3/t12-,14-,15-,17-,19+,20-,21-,22-/m0/s1 CH$LINK: CAS 83-43-2 CH$LINK: INCHIKEY VHRSUDSXCMQTMA-PJHHCJLFSA-N +CH$LINK: ChemOnt CHEMONTID:0001295; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Hydroxysteroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095285.txt b/BAFG/MSBNK-BAFG-CSL2311095285.txt index ddb833d519e..871e2b61fa1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095285.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095285.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@H]1C[C@H]2[C@@H]3CC[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@H]2[C@@] CH$IUPAC: InChI=1S/C22H30O5/c1-12-8-14-15-5-7-22(27,18(26)11-23)21(15,3)10-17(25)19(14)20(2)6-4-13(24)9-16(12)20/h4,6,9,12,14-15,17,19,23,25,27H,5,7-8,10-11H2,1-3H3/t12-,14-,15-,17-,19+,20-,21-,22-/m0/s1 CH$LINK: CAS 83-43-2 CH$LINK: INCHIKEY VHRSUDSXCMQTMA-PJHHCJLFSA-N +CH$LINK: ChemOnt CHEMONTID:0001295; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Hydroxysteroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095286.txt b/BAFG/MSBNK-BAFG-CSL2311095286.txt index a598a1580ff..c820caf6e3b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095286.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095286.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@H]1C[C@H]2[C@@H]3CC[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@H]2[C@@] CH$IUPAC: InChI=1S/C22H30O5/c1-12-8-14-15-5-7-22(27,18(26)11-23)21(15,3)10-17(25)19(14)20(2)6-4-13(24)9-16(12)20/h4,6,9,12,14-15,17,19,23,25,27H,5,7-8,10-11H2,1-3H3/t12-,14-,15-,17-,19+,20-,21-,22-/m0/s1 CH$LINK: CAS 83-43-2 CH$LINK: INCHIKEY VHRSUDSXCMQTMA-PJHHCJLFSA-N +CH$LINK: ChemOnt CHEMONTID:0001295; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Hydroxysteroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095287.txt b/BAFG/MSBNK-BAFG-CSL2311095287.txt index dfebd252e51..78a2134828c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095287.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095287.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@H]1C[C@H]2[C@@H]3CC[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@H]2[C@@] CH$IUPAC: InChI=1S/C22H30O5/c1-12-8-14-15-5-7-22(27,18(26)11-23)21(15,3)10-17(25)19(14)20(2)6-4-13(24)9-16(12)20/h4,6,9,12,14-15,17,19,23,25,27H,5,7-8,10-11H2,1-3H3/t12-,14-,15-,17-,19+,20-,21-,22-/m0/s1 CH$LINK: CAS 83-43-2 CH$LINK: INCHIKEY VHRSUDSXCMQTMA-PJHHCJLFSA-N +CH$LINK: ChemOnt CHEMONTID:0001295; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Hydroxysteroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095288.txt b/BAFG/MSBNK-BAFG-CSL2311095288.txt index 635b5668a12..62cdd94cb0e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095288.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095288.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@H]1C[C@H]2[C@@H]3CC[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@H]2[C@@] CH$IUPAC: InChI=1S/C22H30O5/c1-12-8-14-15-5-7-22(27,18(26)11-23)21(15,3)10-17(25)19(14)20(2)6-4-13(24)9-16(12)20/h4,6,9,12,14-15,17,19,23,25,27H,5,7-8,10-11H2,1-3H3/t12-,14-,15-,17-,19+,20-,21-,22-/m0/s1 CH$LINK: CAS 83-43-2 CH$LINK: INCHIKEY VHRSUDSXCMQTMA-PJHHCJLFSA-N +CH$LINK: ChemOnt CHEMONTID:0001295; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Hydroxysteroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095289.txt b/BAFG/MSBNK-BAFG-CSL2311095289.txt index 9d939f57aeb..a80c62e1f6c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095289.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095289.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@H]1C[C@H]2[C@@H]3CC[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@H]2[C@@] CH$IUPAC: InChI=1S/C22H30O5/c1-12-8-14-15-5-7-22(27,18(26)11-23)21(15,3)10-17(25)19(14)20(2)6-4-13(24)9-16(12)20/h4,6,9,12,14-15,17,19,23,25,27H,5,7-8,10-11H2,1-3H3/t12-,14-,15-,17-,19+,20-,21-,22-/m0/s1 CH$LINK: CAS 83-43-2 CH$LINK: INCHIKEY VHRSUDSXCMQTMA-PJHHCJLFSA-N +CH$LINK: ChemOnt CHEMONTID:0001295; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Hydroxysteroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109529.txt b/BAFG/MSBNK-BAFG-CSL231109529.txt index e2c1fed75b1..d31c7eaef13 100644 --- a/BAFG/MSBNK-BAFG-CSL231109529.txt +++ b/BAFG/MSBNK-BAFG-CSL231109529.txt @@ -13,6 +13,7 @@ CH$EXACT_MASS: 362.3054 CH$SMILES: CCCCCCCCCCC(C(=O)OCC)[N+](C)(C)Cc1ccccc1 CH$IUPAC: InChI=1S/C23H40NO2/c1-5-7-8-9-10-11-12-16-19-22(23(25)26-6-2)24(3,4)20-21-17-14-13-15-18-21/h13-15,17-18,22H,5-12,16,19-20H2,1-4H3/q+1 CH$LINK: INCHIKEY UBHDSOZILBGALL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095290.txt b/BAFG/MSBNK-BAFG-CSL2311095290.txt index 4a3cf0c315d..d4c9f53e3f7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095290.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095290.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)Nc1ccc(C)cc1 CH$IUPAC: InChI=1S/C9H11NO/c1-7-3-5-9(6-4-7)10-8(2)11/h3-6H,1-2H3,(H,10,11) CH$LINK: CAS 103-89-9 CH$LINK: INCHIKEY YICAMJWHIUMFDI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095291.txt b/BAFG/MSBNK-BAFG-CSL2311095291.txt index 2d75ad94ca7..1ce5a2b9f92 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095291.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095291.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)Nc1ccc(C)cc1 CH$IUPAC: InChI=1S/C9H11NO/c1-7-3-5-9(6-4-7)10-8(2)11/h3-6H,1-2H3,(H,10,11) CH$LINK: CAS 103-89-9 CH$LINK: INCHIKEY YICAMJWHIUMFDI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095292.txt b/BAFG/MSBNK-BAFG-CSL2311095292.txt index e91c2fea01f..56c0077d937 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095292.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095292.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)Nc1ccc(C)cc1 CH$IUPAC: InChI=1S/C9H11NO/c1-7-3-5-9(6-4-7)10-8(2)11/h3-6H,1-2H3,(H,10,11) CH$LINK: CAS 103-89-9 CH$LINK: INCHIKEY YICAMJWHIUMFDI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095293.txt b/BAFG/MSBNK-BAFG-CSL2311095293.txt index e333ba2dfc4..cbd63e637e0 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095293.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095293.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)Nc1ccc(C)cc1 CH$IUPAC: InChI=1S/C9H11NO/c1-7-3-5-9(6-4-7)10-8(2)11/h3-6H,1-2H3,(H,10,11) CH$LINK: CAS 103-89-9 CH$LINK: INCHIKEY YICAMJWHIUMFDI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095294.txt b/BAFG/MSBNK-BAFG-CSL2311095294.txt index 5407f605031..ce0c10652d3 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095294.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095294.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)Nc1ccc(C)cc1 CH$IUPAC: InChI=1S/C9H11NO/c1-7-3-5-9(6-4-7)10-8(2)11/h3-6H,1-2H3,(H,10,11) CH$LINK: CAS 103-89-9 CH$LINK: INCHIKEY YICAMJWHIUMFDI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095295.txt b/BAFG/MSBNK-BAFG-CSL2311095295.txt index 2e70f6a7c97..34e41696d37 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095295.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095295.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)Nc1ccc(C)cc1 CH$IUPAC: InChI=1S/C9H11NO/c1-7-3-5-9(6-4-7)10-8(2)11/h3-6H,1-2H3,(H,10,11) CH$LINK: CAS 103-89-9 CH$LINK: INCHIKEY YICAMJWHIUMFDI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095296.txt b/BAFG/MSBNK-BAFG-CSL2311095296.txt index 662d9b84461..441654f4933 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095296.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095296.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)Nc1ccc(C)cc1 CH$IUPAC: InChI=1S/C9H11NO/c1-7-3-5-9(6-4-7)10-8(2)11/h3-6H,1-2H3,(H,10,11) CH$LINK: CAS 103-89-9 CH$LINK: INCHIKEY YICAMJWHIUMFDI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095297.txt b/BAFG/MSBNK-BAFG-CSL2311095297.txt index 74b982561e9..5b0eee097dd 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095297.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095297.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)Nc1ccc(C)cc1 CH$IUPAC: InChI=1S/C9H11NO/c1-7-3-5-9(6-4-7)10-8(2)11/h3-6H,1-2H3,(H,10,11) CH$LINK: CAS 103-89-9 CH$LINK: INCHIKEY YICAMJWHIUMFDI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095298.txt b/BAFG/MSBNK-BAFG-CSL2311095298.txt index 1c018e080ab..df915e03703 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095298.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095298.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)Nc1ccc(C)cc1 CH$IUPAC: InChI=1S/C9H11NO/c1-7-3-5-9(6-4-7)10-8(2)11/h3-6H,1-2H3,(H,10,11) CH$LINK: CAS 103-89-9 CH$LINK: INCHIKEY YICAMJWHIUMFDI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095299.txt b/BAFG/MSBNK-BAFG-CSL2311095299.txt index 5079a82e641..d37125a459a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095299.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095299.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)Nc1ccc(C)cc1 CH$IUPAC: InChI=1S/C9H11NO/c1-7-3-5-9(6-4-7)10-8(2)11/h3-6H,1-2H3,(H,10,11) CH$LINK: CAS 103-89-9 CH$LINK: INCHIKEY YICAMJWHIUMFDI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23110953.txt b/BAFG/MSBNK-BAFG-CSL23110953.txt index 1a15e867c35..b87a8fa25b8 100644 --- a/BAFG/MSBNK-BAFG-CSL23110953.txt +++ b/BAFG/MSBNK-BAFG-CSL23110953.txt @@ -13,6 +13,7 @@ CH$EXACT_MASS: 254.1903 CH$SMILES: CC(c1ccccc1)C(c2ccccc2)[N+](C)(C)C CH$IUPAC: InChI=1S/C18H24N/c1-15(16-11-7-5-8-12-16)18(19(2,3)4)17-13-9-6-10-14-17/h5-15,18H,1-4H3/q+1 CH$LINK: INCHIKEY UAMJPHUIMPFLOK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000253; Organic compounds; Phenylpropanoids and polyketides; Stilbenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109530.txt b/BAFG/MSBNK-BAFG-CSL231109530.txt index 2ecbcaa632b..8a11aa3be62 100644 --- a/BAFG/MSBNK-BAFG-CSL231109530.txt +++ b/BAFG/MSBNK-BAFG-CSL231109530.txt @@ -13,6 +13,7 @@ CH$EXACT_MASS: 362.3054 CH$SMILES: CCCCCCCCCCC(C(=O)OCC)[N+](C)(C)Cc1ccccc1 CH$IUPAC: InChI=1S/C23H40NO2/c1-5-7-8-9-10-11-12-16-19-22(23(25)26-6-2)24(3,4)20-21-17-14-13-15-18-21/h13-15,17-18,22H,5-12,16,19-20H2,1-4H3/q+1 CH$LINK: INCHIKEY UBHDSOZILBGALL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095300.txt b/BAFG/MSBNK-BAFG-CSL2311095300.txt index 0aa2a66e89d..cd728b642ff 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095300.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095300.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)Nc1ccc(C)cc1 CH$IUPAC: InChI=1S/C9H11NO/c1-7-3-5-9(6-4-7)10-8(2)11/h3-6H,1-2H3,(H,10,11) CH$LINK: CAS 103-89-9 CH$LINK: INCHIKEY YICAMJWHIUMFDI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095301.txt b/BAFG/MSBNK-BAFG-CSL2311095301.txt index dbe9d2cd6dd..dd3070db058 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095301.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095301.txt @@ -15,6 +15,7 @@ CH$SMILES: COCCOCCOCCOCCOC CH$IUPAC: InChI=1S/C10H22O5/c1-11-3-5-13-7-9-15-10-8-14-6-4-12-2/h3-10H2,1-2H3 CH$LINK: CAS 143-24-8 CH$LINK: INCHIKEY ZUHZGEOKBKGPSW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000254; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Ethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095302.txt b/BAFG/MSBNK-BAFG-CSL2311095302.txt index 0a299424965..41dd42f4077 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095302.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095302.txt @@ -15,6 +15,7 @@ CH$SMILES: COCCOCCOCCOCCOC CH$IUPAC: InChI=1S/C10H22O5/c1-11-3-5-13-7-9-15-10-8-14-6-4-12-2/h3-10H2,1-2H3 CH$LINK: CAS 143-24-8 CH$LINK: INCHIKEY ZUHZGEOKBKGPSW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000254; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Ethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095303.txt b/BAFG/MSBNK-BAFG-CSL2311095303.txt index 59c52718e59..98433d752aa 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095303.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095303.txt @@ -15,6 +15,7 @@ CH$SMILES: COCCOCCOCCOCCOC CH$IUPAC: InChI=1S/C10H22O5/c1-11-3-5-13-7-9-15-10-8-14-6-4-12-2/h3-10H2,1-2H3 CH$LINK: CAS 143-24-8 CH$LINK: INCHIKEY ZUHZGEOKBKGPSW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000254; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Ethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095304.txt b/BAFG/MSBNK-BAFG-CSL2311095304.txt index 835018fe570..f18930ff422 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095304.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095304.txt @@ -15,6 +15,7 @@ CH$SMILES: COCCOCCOCCOCCOC CH$IUPAC: InChI=1S/C10H22O5/c1-11-3-5-13-7-9-15-10-8-14-6-4-12-2/h3-10H2,1-2H3 CH$LINK: CAS 143-24-8 CH$LINK: INCHIKEY ZUHZGEOKBKGPSW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000254; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Ethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095305.txt b/BAFG/MSBNK-BAFG-CSL2311095305.txt index 19b2aa80e0c..fe8f21051b5 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095305.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095305.txt @@ -15,6 +15,7 @@ CH$SMILES: COCCOCCOCCOCCOC CH$IUPAC: InChI=1S/C10H22O5/c1-11-3-5-13-7-9-15-10-8-14-6-4-12-2/h3-10H2,1-2H3 CH$LINK: CAS 143-24-8 CH$LINK: INCHIKEY ZUHZGEOKBKGPSW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000254; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Ethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095306.txt b/BAFG/MSBNK-BAFG-CSL2311095306.txt index 2ada7cf6582..ce31cc12be6 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095306.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095306.txt @@ -15,6 +15,7 @@ CH$SMILES: COCCOCCOCCOCCOC CH$IUPAC: InChI=1S/C10H22O5/c1-11-3-5-13-7-9-15-10-8-14-6-4-12-2/h3-10H2,1-2H3 CH$LINK: CAS 143-24-8 CH$LINK: INCHIKEY ZUHZGEOKBKGPSW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000254; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Ethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095307.txt b/BAFG/MSBNK-BAFG-CSL2311095307.txt index 02f6bee2b1e..d1349520922 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095307.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095307.txt @@ -15,6 +15,7 @@ CH$SMILES: COCCOCCOCCOCCOC CH$IUPAC: InChI=1S/C10H22O5/c1-11-3-5-13-7-9-15-10-8-14-6-4-12-2/h3-10H2,1-2H3 CH$LINK: CAS 143-24-8 CH$LINK: INCHIKEY ZUHZGEOKBKGPSW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000254; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Ethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095308.txt b/BAFG/MSBNK-BAFG-CSL2311095308.txt index b23f471918e..811d0815252 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095308.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095308.txt @@ -15,6 +15,7 @@ CH$SMILES: COCCOCCOCCOCCOC CH$IUPAC: InChI=1S/C10H22O5/c1-11-3-5-13-7-9-15-10-8-14-6-4-12-2/h3-10H2,1-2H3 CH$LINK: CAS 143-24-8 CH$LINK: INCHIKEY ZUHZGEOKBKGPSW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000254; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Ethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095309.txt b/BAFG/MSBNK-BAFG-CSL2311095309.txt index ff940dde727..5c562396a40 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095309.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095309.txt @@ -15,6 +15,7 @@ CH$SMILES: COCCOCCOCCOCCOC CH$IUPAC: InChI=1S/C10H22O5/c1-11-3-5-13-7-9-15-10-8-14-6-4-12-2/h3-10H2,1-2H3 CH$LINK: CAS 143-24-8 CH$LINK: INCHIKEY ZUHZGEOKBKGPSW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000254; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Ethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109531.txt b/BAFG/MSBNK-BAFG-CSL231109531.txt index ba858c25889..f6281c381f6 100644 --- a/BAFG/MSBNK-BAFG-CSL231109531.txt +++ b/BAFG/MSBNK-BAFG-CSL231109531.txt @@ -13,6 +13,7 @@ CH$EXACT_MASS: 362.3054 CH$SMILES: CCCCCCCCCCC(C(=O)OCC)[N+](C)(C)Cc1ccccc1 CH$IUPAC: InChI=1S/C23H40NO2/c1-5-7-8-9-10-11-12-16-19-22(23(25)26-6-2)24(3,4)20-21-17-14-13-15-18-21/h13-15,17-18,22H,5-12,16,19-20H2,1-4H3/q+1 CH$LINK: INCHIKEY UBHDSOZILBGALL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095310.txt b/BAFG/MSBNK-BAFG-CSL2311095310.txt index edcab3d80bf..4be8d28e92d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095310.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095310.txt @@ -15,6 +15,7 @@ CH$SMILES: COCCOCCOCCOCCOC CH$IUPAC: InChI=1S/C10H22O5/c1-11-3-5-13-7-9-15-10-8-14-6-4-12-2/h3-10H2,1-2H3 CH$LINK: CAS 143-24-8 CH$LINK: INCHIKEY ZUHZGEOKBKGPSW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000254; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Ethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095311.txt b/BAFG/MSBNK-BAFG-CSL2311095311.txt index 06d07e955b0..8d408f71cdd 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095311.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095311.txt @@ -15,6 +15,7 @@ CH$SMILES: COCCOCCOCCOCCOC CH$IUPAC: InChI=1S/C10H22O5/c1-11-3-5-13-7-9-15-10-8-14-6-4-12-2/h3-10H2,1-2H3 CH$LINK: CAS 143-24-8 CH$LINK: INCHIKEY ZUHZGEOKBKGPSW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000254; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Ethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095312.txt b/BAFG/MSBNK-BAFG-CSL2311095312.txt index 31cfbeb9c22..9da712a8aff 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095312.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095312.txt @@ -15,6 +15,7 @@ CH$SMILES: COCCOCCOCCOCCOC CH$IUPAC: InChI=1S/C10H22O5/c1-11-3-5-13-7-9-15-10-8-14-6-4-12-2/h3-10H2,1-2H3 CH$LINK: CAS 143-24-8 CH$LINK: INCHIKEY ZUHZGEOKBKGPSW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000254; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Ethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095313.txt b/BAFG/MSBNK-BAFG-CSL2311095313.txt index 68c0216ee75..661380cce3b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095313.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095313.txt @@ -15,6 +15,7 @@ CH$SMILES: Cn1cnc2NC(=O)N(C)C(=O)c12 CH$IUPAC: InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)11(2)7(13)9-5/h3H,1-2H3,(H,9,13) CH$LINK: CAS 611-59-6 CH$LINK: INCHIKEY QUNWUDVFRNGTCO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095314.txt b/BAFG/MSBNK-BAFG-CSL2311095314.txt index 8ac048e3b94..6fea5593c09 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095314.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095314.txt @@ -15,6 +15,7 @@ CH$SMILES: Cn1cnc2NC(=O)N(C)C(=O)c12 CH$IUPAC: InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)11(2)7(13)9-5/h3H,1-2H3,(H,9,13) CH$LINK: CAS 611-59-6 CH$LINK: INCHIKEY QUNWUDVFRNGTCO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095315.txt b/BAFG/MSBNK-BAFG-CSL2311095315.txt index e62e9ab6efa..e98e597297c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095315.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095315.txt @@ -15,6 +15,7 @@ CH$SMILES: Cn1cnc2NC(=O)N(C)C(=O)c12 CH$IUPAC: InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)11(2)7(13)9-5/h3H,1-2H3,(H,9,13) CH$LINK: CAS 611-59-6 CH$LINK: INCHIKEY QUNWUDVFRNGTCO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095316.txt b/BAFG/MSBNK-BAFG-CSL2311095316.txt index 68b593d4061..74be87b147b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095316.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095316.txt @@ -15,6 +15,7 @@ CH$SMILES: Cn1cnc2NC(=O)N(C)C(=O)c12 CH$IUPAC: InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)11(2)7(13)9-5/h3H,1-2H3,(H,9,13) CH$LINK: CAS 611-59-6 CH$LINK: INCHIKEY QUNWUDVFRNGTCO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095317.txt b/BAFG/MSBNK-BAFG-CSL2311095317.txt index 39248f201c5..796a1e01ac0 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095317.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095317.txt @@ -15,6 +15,7 @@ CH$SMILES: Cn1cnc2NC(=O)N(C)C(=O)c12 CH$IUPAC: InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)11(2)7(13)9-5/h3H,1-2H3,(H,9,13) CH$LINK: CAS 611-59-6 CH$LINK: INCHIKEY QUNWUDVFRNGTCO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095318.txt b/BAFG/MSBNK-BAFG-CSL2311095318.txt index 0a5670e7303..81c7f6d6e10 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095318.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095318.txt @@ -15,6 +15,7 @@ CH$SMILES: Cn1cnc2NC(=O)N(C)C(=O)c12 CH$IUPAC: InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)11(2)7(13)9-5/h3H,1-2H3,(H,9,13) CH$LINK: CAS 611-59-6 CH$LINK: INCHIKEY QUNWUDVFRNGTCO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095319.txt b/BAFG/MSBNK-BAFG-CSL2311095319.txt index 5476a284cc5..f0a80ac9d3d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095319.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095319.txt @@ -15,6 +15,7 @@ CH$SMILES: Cn1cnc2NC(=O)N(C)C(=O)c12 CH$IUPAC: InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)11(2)7(13)9-5/h3H,1-2H3,(H,9,13) CH$LINK: CAS 611-59-6 CH$LINK: INCHIKEY QUNWUDVFRNGTCO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109532.txt b/BAFG/MSBNK-BAFG-CSL231109532.txt index dbb22d9a7c7..c9e5cc21f5d 100644 --- a/BAFG/MSBNK-BAFG-CSL231109532.txt +++ b/BAFG/MSBNK-BAFG-CSL231109532.txt @@ -13,6 +13,7 @@ CH$EXACT_MASS: 362.3054 CH$SMILES: CCCCCCCCCCC(C(=O)OCC)[N+](C)(C)Cc1ccccc1 CH$IUPAC: InChI=1S/C23H40NO2/c1-5-7-8-9-10-11-12-16-19-22(23(25)26-6-2)24(3,4)20-21-17-14-13-15-18-21/h13-15,17-18,22H,5-12,16,19-20H2,1-4H3/q+1 CH$LINK: INCHIKEY UBHDSOZILBGALL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095320.txt b/BAFG/MSBNK-BAFG-CSL2311095320.txt index b37815ed07f..2f50a5bd868 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095320.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095320.txt @@ -15,6 +15,7 @@ CH$SMILES: Cn1cnc2NC(=O)N(C)C(=O)c12 CH$IUPAC: InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)11(2)7(13)9-5/h3H,1-2H3,(H,9,13) CH$LINK: CAS 611-59-6 CH$LINK: INCHIKEY QUNWUDVFRNGTCO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095321.txt b/BAFG/MSBNK-BAFG-CSL2311095321.txt index 9e8d3d662fe..08479442e4e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095321.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095321.txt @@ -15,6 +15,7 @@ CH$SMILES: Cn1cnc2NC(=O)N(C)C(=O)c12 CH$IUPAC: InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)11(2)7(13)9-5/h3H,1-2H3,(H,9,13) CH$LINK: CAS 611-59-6 CH$LINK: INCHIKEY QUNWUDVFRNGTCO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095322.txt b/BAFG/MSBNK-BAFG-CSL2311095322.txt index 1c589a7dee4..b948d9d8c6e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095322.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095322.txt @@ -15,6 +15,7 @@ CH$SMILES: Cn1cnc2NC(=O)N(C)C(=O)c12 CH$IUPAC: InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)11(2)7(13)9-5/h3H,1-2H3,(H,9,13) CH$LINK: CAS 611-59-6 CH$LINK: INCHIKEY QUNWUDVFRNGTCO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095323.txt b/BAFG/MSBNK-BAFG-CSL2311095323.txt index e95822135e1..7273ea51a70 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095323.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095323.txt @@ -15,6 +15,7 @@ CH$SMILES: Cn1cnc2NC(=O)N(C)C(=O)c12 CH$IUPAC: InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)11(2)7(13)9-5/h3H,1-2H3,(H,9,13) CH$LINK: CAS 611-59-6 CH$LINK: INCHIKEY QUNWUDVFRNGTCO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095324.txt b/BAFG/MSBNK-BAFG-CSL2311095324.txt index 97bec40a47e..ed3831e4096 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095324.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095324.txt @@ -15,6 +15,7 @@ CH$SMILES: Cn1cnc2NC(=O)N(C)C(=O)c12 CH$IUPAC: InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)11(2)7(13)9-5/h3H,1-2H3,(H,9,13) CH$LINK: CAS 611-59-6 CH$LINK: INCHIKEY QUNWUDVFRNGTCO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095325.txt b/BAFG/MSBNK-BAFG-CSL2311095325.txt index 7004d5445f5..abe7dfec551 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095325.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095325.txt @@ -15,6 +15,7 @@ CH$SMILES: Cn1cnc2NC(=O)N(C)C(=O)c12 CH$IUPAC: InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)11(2)7(13)9-5/h3H,1-2H3,(H,9,13) CH$LINK: CAS 611-59-6 CH$LINK: INCHIKEY QUNWUDVFRNGTCO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095326.txt b/BAFG/MSBNK-BAFG-CSL2311095326.txt index 24bb138e78a..a350ddf922d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095326.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095326.txt @@ -15,6 +15,7 @@ CH$SMILES: Cn1cnc2NC(=O)N(C)C(=O)c12 CH$IUPAC: InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)11(2)7(13)9-5/h3H,1-2H3,(H,9,13) CH$LINK: CAS 611-59-6 CH$LINK: INCHIKEY QUNWUDVFRNGTCO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095327.txt b/BAFG/MSBNK-BAFG-CSL2311095327.txt index c18ea170365..40d479d47bd 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095327.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095327.txt @@ -15,6 +15,7 @@ CH$SMILES: Cn1cnc2NC(=O)N(C)C(=O)c12 CH$IUPAC: InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)11(2)7(13)9-5/h3H,1-2H3,(H,9,13) CH$LINK: CAS 611-59-6 CH$LINK: INCHIKEY QUNWUDVFRNGTCO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095328.txt b/BAFG/MSBNK-BAFG-CSL2311095328.txt index 0a92b199bbb..41960af7029 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095328.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095328.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)CC1CCCCC1(O)c2cccc(O)c2 CH$IUPAC: InChI=1S/C15H23NO2/c1-16(2)11-13-6-3-4-9-15(13,18)12-7-5-8-14(17)10-12/h5,7-8,10,13,17-18H,3-4,6,9,11H2,1-2H3 CH$LINK: CAS 73986-53-5 CH$LINK: INCHIKEY UWJUQVWARXYRCG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002099; Organic compounds; Benzenoids; Benzene and substituted derivatives; Cyclohexylphenols AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095329.txt b/BAFG/MSBNK-BAFG-CSL2311095329.txt index c5141954dc7..d16400cba28 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095329.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095329.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)CC1CCCCC1(O)c2cccc(O)c2 CH$IUPAC: InChI=1S/C15H23NO2/c1-16(2)11-13-6-3-4-9-15(13,18)12-7-5-8-14(17)10-12/h5,7-8,10,13,17-18H,3-4,6,9,11H2,1-2H3 CH$LINK: CAS 73986-53-5 CH$LINK: INCHIKEY UWJUQVWARXYRCG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002099; Organic compounds; Benzenoids; Benzene and substituted derivatives; Cyclohexylphenols AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109533.txt b/BAFG/MSBNK-BAFG-CSL231109533.txt index 61635e4f1cc..9cbd20e2f84 100644 --- a/BAFG/MSBNK-BAFG-CSL231109533.txt +++ b/BAFG/MSBNK-BAFG-CSL231109533.txt @@ -13,6 +13,7 @@ CH$EXACT_MASS: 362.3054 CH$SMILES: CCCCCCCCCCC(C(=O)OCC)[N+](C)(C)Cc1ccccc1 CH$IUPAC: InChI=1S/C23H40NO2/c1-5-7-8-9-10-11-12-16-19-22(23(25)26-6-2)24(3,4)20-21-17-14-13-15-18-21/h13-15,17-18,22H,5-12,16,19-20H2,1-4H3/q+1 CH$LINK: INCHIKEY UBHDSOZILBGALL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095330.txt b/BAFG/MSBNK-BAFG-CSL2311095330.txt index b88925751df..1ede8ec7af5 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095330.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095330.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)CC1CCCCC1(O)c2cccc(O)c2 CH$IUPAC: InChI=1S/C15H23NO2/c1-16(2)11-13-6-3-4-9-15(13,18)12-7-5-8-14(17)10-12/h5,7-8,10,13,17-18H,3-4,6,9,11H2,1-2H3 CH$LINK: CAS 73986-53-5 CH$LINK: INCHIKEY UWJUQVWARXYRCG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002099; Organic compounds; Benzenoids; Benzene and substituted derivatives; Cyclohexylphenols AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095331.txt b/BAFG/MSBNK-BAFG-CSL2311095331.txt index 76ad4601369..176258e952c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095331.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095331.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)CC1CCCCC1(O)c2cccc(O)c2 CH$IUPAC: InChI=1S/C15H23NO2/c1-16(2)11-13-6-3-4-9-15(13,18)12-7-5-8-14(17)10-12/h5,7-8,10,13,17-18H,3-4,6,9,11H2,1-2H3 CH$LINK: CAS 73986-53-5 CH$LINK: INCHIKEY UWJUQVWARXYRCG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002099; Organic compounds; Benzenoids; Benzene and substituted derivatives; Cyclohexylphenols AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095332.txt b/BAFG/MSBNK-BAFG-CSL2311095332.txt index bbdbaaaff60..f47d60c97a2 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095332.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095332.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)CC1CCCCC1(O)c2cccc(O)c2 CH$IUPAC: InChI=1S/C15H23NO2/c1-16(2)11-13-6-3-4-9-15(13,18)12-7-5-8-14(17)10-12/h5,7-8,10,13,17-18H,3-4,6,9,11H2,1-2H3 CH$LINK: CAS 73986-53-5 CH$LINK: INCHIKEY UWJUQVWARXYRCG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002099; Organic compounds; Benzenoids; Benzene and substituted derivatives; Cyclohexylphenols AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095333.txt b/BAFG/MSBNK-BAFG-CSL2311095333.txt index 038b2d5c5ba..63a099c212a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095333.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095333.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)CC1CCCCC1(O)c2cccc(O)c2 CH$IUPAC: InChI=1S/C15H23NO2/c1-16(2)11-13-6-3-4-9-15(13,18)12-7-5-8-14(17)10-12/h5,7-8,10,13,17-18H,3-4,6,9,11H2,1-2H3 CH$LINK: CAS 73986-53-5 CH$LINK: INCHIKEY UWJUQVWARXYRCG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002099; Organic compounds; Benzenoids; Benzene and substituted derivatives; Cyclohexylphenols AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095334.txt b/BAFG/MSBNK-BAFG-CSL2311095334.txt index 64492a8aed9..49107315167 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095334.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095334.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)CC1CCCCC1(O)c2cccc(O)c2 CH$IUPAC: InChI=1S/C15H23NO2/c1-16(2)11-13-6-3-4-9-15(13,18)12-7-5-8-14(17)10-12/h5,7-8,10,13,17-18H,3-4,6,9,11H2,1-2H3 CH$LINK: CAS 73986-53-5 CH$LINK: INCHIKEY UWJUQVWARXYRCG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002099; Organic compounds; Benzenoids; Benzene and substituted derivatives; Cyclohexylphenols AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095335.txt b/BAFG/MSBNK-BAFG-CSL2311095335.txt index 8d6583578d8..cc8f2169081 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095335.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095335.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)CC1CCCCC1(O)c2cccc(O)c2 CH$IUPAC: InChI=1S/C15H23NO2/c1-16(2)11-13-6-3-4-9-15(13,18)12-7-5-8-14(17)10-12/h5,7-8,10,13,17-18H,3-4,6,9,11H2,1-2H3 CH$LINK: CAS 73986-53-5 CH$LINK: INCHIKEY UWJUQVWARXYRCG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002099; Organic compounds; Benzenoids; Benzene and substituted derivatives; Cyclohexylphenols AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095336.txt b/BAFG/MSBNK-BAFG-CSL2311095336.txt index e097b263d2b..4b0af8bf508 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095336.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095336.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)CC1CCCCC1(O)c2cccc(O)c2 CH$IUPAC: InChI=1S/C15H23NO2/c1-16(2)11-13-6-3-4-9-15(13,18)12-7-5-8-14(17)10-12/h5,7-8,10,13,17-18H,3-4,6,9,11H2,1-2H3 CH$LINK: CAS 73986-53-5 CH$LINK: INCHIKEY UWJUQVWARXYRCG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002099; Organic compounds; Benzenoids; Benzene and substituted derivatives; Cyclohexylphenols AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095337.txt b/BAFG/MSBNK-BAFG-CSL2311095337.txt index 7b9ed747183..e1ea593d0d2 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095337.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095337.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)CC1CCCCC1(O)c2cccc(O)c2 CH$IUPAC: InChI=1S/C15H23NO2/c1-16(2)11-13-6-3-4-9-15(13,18)12-7-5-8-14(17)10-12/h5,7-8,10,13,17-18H,3-4,6,9,11H2,1-2H3 CH$LINK: CAS 73986-53-5 CH$LINK: INCHIKEY UWJUQVWARXYRCG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002099; Organic compounds; Benzenoids; Benzene and substituted derivatives; Cyclohexylphenols AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095338.txt b/BAFG/MSBNK-BAFG-CSL2311095338.txt index aee686180e5..57010ee1612 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095338.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095338.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)CC1CCCCC1(O)c2cccc(O)c2 CH$IUPAC: InChI=1S/C15H23NO2/c1-16(2)11-13-6-3-4-9-15(13,18)12-7-5-8-14(17)10-12/h5,7-8,10,13,17-18H,3-4,6,9,11H2,1-2H3 CH$LINK: CAS 73986-53-5 CH$LINK: INCHIKEY UWJUQVWARXYRCG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002099; Organic compounds; Benzenoids; Benzene and substituted derivatives; Cyclohexylphenols AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095339.txt b/BAFG/MSBNK-BAFG-CSL2311095339.txt index 15128beacf1..958e38885e7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095339.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095339.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)CC1CCCCC1(O)c2cccc(O)c2 CH$IUPAC: InChI=1S/C15H23NO2/c1-16(2)11-13-6-3-4-9-15(13,18)12-7-5-8-14(17)10-12/h5,7-8,10,13,17-18H,3-4,6,9,11H2,1-2H3 CH$LINK: CAS 73986-53-5 CH$LINK: INCHIKEY UWJUQVWARXYRCG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002099; Organic compounds; Benzenoids; Benzene and substituted derivatives; Cyclohexylphenols AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109534.txt b/BAFG/MSBNK-BAFG-CSL231109534.txt index e1e4cac22f8..9ad881f0b09 100644 --- a/BAFG/MSBNK-BAFG-CSL231109534.txt +++ b/BAFG/MSBNK-BAFG-CSL231109534.txt @@ -13,6 +13,7 @@ CH$EXACT_MASS: 362.3054 CH$SMILES: CCCCCCCCCCC(C(=O)OCC)[N+](C)(C)Cc1ccccc1 CH$IUPAC: InChI=1S/C23H40NO2/c1-5-7-8-9-10-11-12-16-19-22(23(25)26-6-2)24(3,4)20-21-17-14-13-15-18-21/h13-15,17-18,22H,5-12,16,19-20H2,1-4H3/q+1 CH$LINK: INCHIKEY UBHDSOZILBGALL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095340.txt b/BAFG/MSBNK-BAFG-CSL2311095340.txt index 734fc17a4db..35466e4d641 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095340.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095340.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)CC1CCCCC1(O)c2cccc(O)c2 CH$IUPAC: InChI=1S/C15H23NO2/c1-16(2)11-13-6-3-4-9-15(13,18)12-7-5-8-14(17)10-12/h5,7-8,10,13,17-18H,3-4,6,9,11H2,1-2H3 CH$LINK: CAS 73986-53-5 CH$LINK: INCHIKEY UWJUQVWARXYRCG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002099; Organic compounds; Benzenoids; Benzene and substituted derivatives; Cyclohexylphenols AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095341.txt b/BAFG/MSBNK-BAFG-CSL2311095341.txt index f65f9de9b7c..28882fda3cd 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095341.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095341.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)CC1CCCCC1(O)c2cccc(O)c2 CH$IUPAC: InChI=1S/C15H23NO2/c1-16(2)11-13-6-3-4-9-15(13,18)12-7-5-8-14(17)10-12/h5,7-8,10,13,17-18H,3-4,6,9,11H2,1-2H3 CH$LINK: CAS 73986-53-5 CH$LINK: INCHIKEY UWJUQVWARXYRCG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002099; Organic compounds; Benzenoids; Benzene and substituted derivatives; Cyclohexylphenols AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095342.txt b/BAFG/MSBNK-BAFG-CSL2311095342.txt index bbb0f726e3d..7c112fdeee4 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095342.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095342.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)CC1CCCCC1(O)c2cccc(O)c2 CH$IUPAC: InChI=1S/C15H23NO2/c1-16(2)11-13-6-3-4-9-15(13,18)12-7-5-8-14(17)10-12/h5,7-8,10,13,17-18H,3-4,6,9,11H2,1-2H3 CH$LINK: CAS 73986-53-5 CH$LINK: INCHIKEY UWJUQVWARXYRCG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002099; Organic compounds; Benzenoids; Benzene and substituted derivatives; Cyclohexylphenols AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095343.txt b/BAFG/MSBNK-BAFG-CSL2311095343.txt index 56bef34cda9..2985d6b2b7a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095343.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095343.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)CC1CCCCC1(O)c2cccc(O)c2 CH$IUPAC: InChI=1S/C15H23NO2/c1-16(2)11-13-6-3-4-9-15(13,18)12-7-5-8-14(17)10-12/h5,7-8,10,13,17-18H,3-4,6,9,11H2,1-2H3 CH$LINK: CAS 73986-53-5 CH$LINK: INCHIKEY UWJUQVWARXYRCG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002099; Organic compounds; Benzenoids; Benzene and substituted derivatives; Cyclohexylphenols AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095344.txt b/BAFG/MSBNK-BAFG-CSL2311095344.txt index 5b17620fcb9..44a9e319633 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095344.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095344.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C(=O)Nc1ccc(Cl)c(Cl)c1 CH$IUPAC: InChI=1S/C9H10Cl2N2O/c1-13(2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14) CH$LINK: CAS 330-54-1 CH$LINK: INCHIKEY XMTQQYYKAHVGBJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095345.txt b/BAFG/MSBNK-BAFG-CSL2311095345.txt index 12a4a5b160b..5e452e1c880 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095345.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095345.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C(=O)Nc1ccc(Cl)c(Cl)c1 CH$IUPAC: InChI=1S/C9H10Cl2N2O/c1-13(2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14) CH$LINK: CAS 330-54-1 CH$LINK: INCHIKEY XMTQQYYKAHVGBJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095346.txt b/BAFG/MSBNK-BAFG-CSL2311095346.txt index ff872b9223f..84f7875a518 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095346.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095346.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C(=O)Nc1ccc(Cl)c(Cl)c1 CH$IUPAC: InChI=1S/C9H10Cl2N2O/c1-13(2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14) CH$LINK: CAS 330-54-1 CH$LINK: INCHIKEY XMTQQYYKAHVGBJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095347.txt b/BAFG/MSBNK-BAFG-CSL2311095347.txt index 24b7ea0f6c5..251e94ca227 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095347.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095347.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C(=O)Nc1ccc(Cl)c(Cl)c1 CH$IUPAC: InChI=1S/C9H10Cl2N2O/c1-13(2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14) CH$LINK: CAS 330-54-1 CH$LINK: INCHIKEY XMTQQYYKAHVGBJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095348.txt b/BAFG/MSBNK-BAFG-CSL2311095348.txt index 3e05704ddb6..aabeec4c6dc 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095348.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095348.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C(=O)Nc1ccc(Cl)c(Cl)c1 CH$IUPAC: InChI=1S/C9H10Cl2N2O/c1-13(2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14) CH$LINK: CAS 330-54-1 CH$LINK: INCHIKEY XMTQQYYKAHVGBJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095349.txt b/BAFG/MSBNK-BAFG-CSL2311095349.txt index 5031e2ed102..1263aeffbcd 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095349.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095349.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C(=O)Nc1ccc(Cl)c(Cl)c1 CH$IUPAC: InChI=1S/C9H10Cl2N2O/c1-13(2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14) CH$LINK: CAS 330-54-1 CH$LINK: INCHIKEY XMTQQYYKAHVGBJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109535.txt b/BAFG/MSBNK-BAFG-CSL231109535.txt index 9e9aa9efd4c..4e09666c405 100644 --- a/BAFG/MSBNK-BAFG-CSL231109535.txt +++ b/BAFG/MSBNK-BAFG-CSL231109535.txt @@ -13,6 +13,7 @@ CH$EXACT_MASS: 362.3054 CH$SMILES: CCCCCCCCCCC(C(=O)OCC)[N+](C)(C)Cc1ccccc1 CH$IUPAC: InChI=1S/C23H40NO2/c1-5-7-8-9-10-11-12-16-19-22(23(25)26-6-2)24(3,4)20-21-17-14-13-15-18-21/h13-15,17-18,22H,5-12,16,19-20H2,1-4H3/q+1 CH$LINK: INCHIKEY UBHDSOZILBGALL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095350.txt b/BAFG/MSBNK-BAFG-CSL2311095350.txt index 3c8007b455c..42066114fb2 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095350.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095350.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C(=O)Nc1ccc(Cl)c(Cl)c1 CH$IUPAC: InChI=1S/C9H10Cl2N2O/c1-13(2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14) CH$LINK: CAS 330-54-1 CH$LINK: INCHIKEY XMTQQYYKAHVGBJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095351.txt b/BAFG/MSBNK-BAFG-CSL2311095351.txt index d8133750f47..ffaecbcf577 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095351.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095351.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C(=O)Nc1ccc(Cl)c(Cl)c1 CH$IUPAC: InChI=1S/C9H10Cl2N2O/c1-13(2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14) CH$LINK: CAS 330-54-1 CH$LINK: INCHIKEY XMTQQYYKAHVGBJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095352.txt b/BAFG/MSBNK-BAFG-CSL2311095352.txt index 887d4b66b0a..7c9ccc39ce0 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095352.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095352.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C(=O)Nc1ccc(Cl)c(Cl)c1 CH$IUPAC: InChI=1S/C9H10Cl2N2O/c1-13(2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14) CH$LINK: CAS 330-54-1 CH$LINK: INCHIKEY XMTQQYYKAHVGBJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095353.txt b/BAFG/MSBNK-BAFG-CSL2311095353.txt index ab0bc126546..e740c7d1f5f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095353.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095353.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C(=O)Nc1ccc(Cl)c(Cl)c1 CH$IUPAC: InChI=1S/C9H10Cl2N2O/c1-13(2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14) CH$LINK: CAS 330-54-1 CH$LINK: INCHIKEY XMTQQYYKAHVGBJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095354.txt b/BAFG/MSBNK-BAFG-CSL2311095354.txt index 8fd399d6ddf..fa31746d011 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095354.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095354.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C(=O)Nc1ccc(Cl)c(Cl)c1 CH$IUPAC: InChI=1S/C9H10Cl2N2O/c1-13(2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14) CH$LINK: CAS 330-54-1 CH$LINK: INCHIKEY XMTQQYYKAHVGBJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095355.txt b/BAFG/MSBNK-BAFG-CSL2311095355.txt index 04d7e36c7f9..280f4b90cf7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095355.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095355.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C(=O)Nc1ccc(Cl)c(Cl)c1 CH$IUPAC: InChI=1S/C9H10Cl2N2O/c1-13(2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14) CH$LINK: CAS 330-54-1 CH$LINK: INCHIKEY XMTQQYYKAHVGBJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095356.txt b/BAFG/MSBNK-BAFG-CSL2311095356.txt index 8055b721880..52aee8d9f4e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095356.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095356.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C(=O)Nc1ccc(Cl)c(Cl)c1 CH$IUPAC: InChI=1S/C9H10Cl2N2O/c1-13(2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14) CH$LINK: CAS 330-54-1 CH$LINK: INCHIKEY XMTQQYYKAHVGBJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095357.txt b/BAFG/MSBNK-BAFG-CSL2311095357.txt index 9b45e31d8eb..df5ebd8f2ae 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095357.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095357.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C(=O)Nc1ccc(Cl)c(Cl)c1 CH$IUPAC: InChI=1S/C9H10Cl2N2O/c1-13(2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14) CH$LINK: CAS 330-54-1 CH$LINK: INCHIKEY XMTQQYYKAHVGBJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095358.txt b/BAFG/MSBNK-BAFG-CSL2311095358.txt index dec1f0de86c..7b5a411e757 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095358.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095358.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C(=O)Nc1ccc(Cl)c(Cl)c1 CH$IUPAC: InChI=1S/C9H10Cl2N2O/c1-13(2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14) CH$LINK: CAS 330-54-1 CH$LINK: INCHIKEY XMTQQYYKAHVGBJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095359.txt b/BAFG/MSBNK-BAFG-CSL2311095359.txt index 55979cc0395..11bcb091095 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095359.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095359.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C(=O)Nc1ccc(Cl)c(Cl)c1 CH$IUPAC: InChI=1S/C9H10Cl2N2O/c1-13(2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14) CH$LINK: CAS 330-54-1 CH$LINK: INCHIKEY XMTQQYYKAHVGBJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109536.txt b/BAFG/MSBNK-BAFG-CSL231109536.txt index 5415dae72eb..4710d846751 100644 --- a/BAFG/MSBNK-BAFG-CSL231109536.txt +++ b/BAFG/MSBNK-BAFG-CSL231109536.txt @@ -13,6 +13,7 @@ CH$EXACT_MASS: 362.3054 CH$SMILES: CCCCCCCCCCC(C(=O)OCC)[N+](C)(C)Cc1ccccc1 CH$IUPAC: InChI=1S/C23H40NO2/c1-5-7-8-9-10-11-12-16-19-22(23(25)26-6-2)24(3,4)20-21-17-14-13-15-18-21/h13-15,17-18,22H,5-12,16,19-20H2,1-4H3/q+1 CH$LINK: INCHIKEY UBHDSOZILBGALL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095360.txt b/BAFG/MSBNK-BAFG-CSL2311095360.txt index 00e192ae7d4..301a564b699 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095360.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095360.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)NCC(c1cc(c(c(c1)Cl)N)Cl)O CH$IUPAC: InChI=1S/C12H18Cl2N2O/c1-12(2,3)16-6-10(17)7-4-8(13)11(15)9(14)5-7/h4-5,10,16-17H,6,15H2,1-3H3 CH$LINK: CAS 37148-27-9 CH$LINK: INCHIKEY STJMRWALKKWQGH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095361.txt b/BAFG/MSBNK-BAFG-CSL2311095361.txt index 1211ec7ce9a..cac71a99c28 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095361.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095361.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)NCC(c1cc(c(c(c1)Cl)N)Cl)O CH$IUPAC: InChI=1S/C12H18Cl2N2O/c1-12(2,3)16-6-10(17)7-4-8(13)11(15)9(14)5-7/h4-5,10,16-17H,6,15H2,1-3H3 CH$LINK: CAS 37148-27-9 CH$LINK: INCHIKEY STJMRWALKKWQGH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095362.txt b/BAFG/MSBNK-BAFG-CSL2311095362.txt index d7ea51f9646..5091d032991 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095362.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095362.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)NCC(c1cc(c(c(c1)Cl)N)Cl)O CH$IUPAC: InChI=1S/C12H18Cl2N2O/c1-12(2,3)16-6-10(17)7-4-8(13)11(15)9(14)5-7/h4-5,10,16-17H,6,15H2,1-3H3 CH$LINK: CAS 37148-27-9 CH$LINK: INCHIKEY STJMRWALKKWQGH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095363.txt b/BAFG/MSBNK-BAFG-CSL2311095363.txt index b339eef4b5b..69ec6b498fa 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095363.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095363.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)NCC(c1cc(c(c(c1)Cl)N)Cl)O CH$IUPAC: InChI=1S/C12H18Cl2N2O/c1-12(2,3)16-6-10(17)7-4-8(13)11(15)9(14)5-7/h4-5,10,16-17H,6,15H2,1-3H3 CH$LINK: CAS 37148-27-9 CH$LINK: INCHIKEY STJMRWALKKWQGH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095364.txt b/BAFG/MSBNK-BAFG-CSL2311095364.txt index edafb0202e4..e4f77f85a0d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095364.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095364.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)NCC(c1cc(c(c(c1)Cl)N)Cl)O CH$IUPAC: InChI=1S/C12H18Cl2N2O/c1-12(2,3)16-6-10(17)7-4-8(13)11(15)9(14)5-7/h4-5,10,16-17H,6,15H2,1-3H3 CH$LINK: CAS 37148-27-9 CH$LINK: INCHIKEY STJMRWALKKWQGH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095365.txt b/BAFG/MSBNK-BAFG-CSL2311095365.txt index c2870c685e0..949784c6e25 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095365.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095365.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)NCC(c1cc(c(c(c1)Cl)N)Cl)O CH$IUPAC: InChI=1S/C12H18Cl2N2O/c1-12(2,3)16-6-10(17)7-4-8(13)11(15)9(14)5-7/h4-5,10,16-17H,6,15H2,1-3H3 CH$LINK: CAS 37148-27-9 CH$LINK: INCHIKEY STJMRWALKKWQGH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095366.txt b/BAFG/MSBNK-BAFG-CSL2311095366.txt index fe9fb84b235..9fb9eb3a5ee 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095366.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095366.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)NCC(c1cc(c(c(c1)Cl)N)Cl)O CH$IUPAC: InChI=1S/C12H18Cl2N2O/c1-12(2,3)16-6-10(17)7-4-8(13)11(15)9(14)5-7/h4-5,10,16-17H,6,15H2,1-3H3 CH$LINK: CAS 37148-27-9 CH$LINK: INCHIKEY STJMRWALKKWQGH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095367.txt b/BAFG/MSBNK-BAFG-CSL2311095367.txt index 0e0170bb0af..9d5defa65d6 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095367.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095367.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)NCC(c1cc(c(c(c1)Cl)N)Cl)O CH$IUPAC: InChI=1S/C12H18Cl2N2O/c1-12(2,3)16-6-10(17)7-4-8(13)11(15)9(14)5-7/h4-5,10,16-17H,6,15H2,1-3H3 CH$LINK: CAS 37148-27-9 CH$LINK: INCHIKEY STJMRWALKKWQGH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095368.txt b/BAFG/MSBNK-BAFG-CSL2311095368.txt index 35b3cd28d73..4847b76efed 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095368.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095368.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)NCC(c1cc(c(c(c1)Cl)N)Cl)O CH$IUPAC: InChI=1S/C12H18Cl2N2O/c1-12(2,3)16-6-10(17)7-4-8(13)11(15)9(14)5-7/h4-5,10,16-17H,6,15H2,1-3H3 CH$LINK: CAS 37148-27-9 CH$LINK: INCHIKEY STJMRWALKKWQGH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095369.txt b/BAFG/MSBNK-BAFG-CSL2311095369.txt index 718ac0944cd..a67a5fd8db3 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095369.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095369.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)NCC(c1cc(c(c(c1)Cl)N)Cl)O CH$IUPAC: InChI=1S/C12H18Cl2N2O/c1-12(2,3)16-6-10(17)7-4-8(13)11(15)9(14)5-7/h4-5,10,16-17H,6,15H2,1-3H3 CH$LINK: CAS 37148-27-9 CH$LINK: INCHIKEY STJMRWALKKWQGH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109537.txt b/BAFG/MSBNK-BAFG-CSL231109537.txt index f19ab76c185..4172a64174d 100644 --- a/BAFG/MSBNK-BAFG-CSL231109537.txt +++ b/BAFG/MSBNK-BAFG-CSL231109537.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCC[N+](C)(C)CCCCCCCC CH$IUPAC: InChI=1S/C20H44N/c1-5-7-9-11-13-14-16-18-20-21(3,4)19-17-15-12-10-8-6-2/h5-20H2,1-4H3/q+1 CH$LINK: CAS 105169-78-6 CH$LINK: INCHIKEY JVCWUSHFUPUBHQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095370.txt b/BAFG/MSBNK-BAFG-CSL2311095370.txt index 794db14aa3c..9d2379ac9cb 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095370.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095370.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)NCC(c1cc(c(c(c1)Cl)N)Cl)O CH$IUPAC: InChI=1S/C12H18Cl2N2O/c1-12(2,3)16-6-10(17)7-4-8(13)11(15)9(14)5-7/h4-5,10,16-17H,6,15H2,1-3H3 CH$LINK: CAS 37148-27-9 CH$LINK: INCHIKEY STJMRWALKKWQGH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095371.txt b/BAFG/MSBNK-BAFG-CSL2311095371.txt index 3ff95bfec66..d50879065d9 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095371.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095371.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)NCC(c1cc(c(c(c1)Cl)N)Cl)O CH$IUPAC: InChI=1S/C12H18Cl2N2O/c1-12(2,3)16-6-10(17)7-4-8(13)11(15)9(14)5-7/h4-5,10,16-17H,6,15H2,1-3H3 CH$LINK: CAS 37148-27-9 CH$LINK: INCHIKEY STJMRWALKKWQGH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095372.txt b/BAFG/MSBNK-BAFG-CSL2311095372.txt index 58781071f63..fa21df8f0db 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095372.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095372.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)NCC(c1cc(c(c(c1)Cl)N)Cl)O CH$IUPAC: InChI=1S/C12H18Cl2N2O/c1-12(2,3)16-6-10(17)7-4-8(13)11(15)9(14)5-7/h4-5,10,16-17H,6,15H2,1-3H3 CH$LINK: CAS 37148-27-9 CH$LINK: INCHIKEY STJMRWALKKWQGH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095373.txt b/BAFG/MSBNK-BAFG-CSL2311095373.txt index 9037abdce3a..c0352ded894 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095373.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095373.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)NCC(c1cc(c(c(c1)Cl)N)Cl)O CH$IUPAC: InChI=1S/C12H18Cl2N2O/c1-12(2,3)16-6-10(17)7-4-8(13)11(15)9(14)5-7/h4-5,10,16-17H,6,15H2,1-3H3 CH$LINK: CAS 37148-27-9 CH$LINK: INCHIKEY STJMRWALKKWQGH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095374.txt b/BAFG/MSBNK-BAFG-CSL2311095374.txt index a20689aaf18..70cbda024e9 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095374.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095374.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)NCC(c1cc(c(c(c1)Cl)N)Cl)O CH$IUPAC: InChI=1S/C12H18Cl2N2O/c1-12(2,3)16-6-10(17)7-4-8(13)11(15)9(14)5-7/h4-5,10,16-17H,6,15H2,1-3H3 CH$LINK: CAS 37148-27-9 CH$LINK: INCHIKEY STJMRWALKKWQGH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095375.txt b/BAFG/MSBNK-BAFG-CSL2311095375.txt index bca237a9810..217d1f890d7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095375.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095375.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)NCC(c1cc(c(c(c1)Cl)N)Cl)O CH$IUPAC: InChI=1S/C12H18Cl2N2O/c1-12(2,3)16-6-10(17)7-4-8(13)11(15)9(14)5-7/h4-5,10,16-17H,6,15H2,1-3H3 CH$LINK: CAS 37148-27-9 CH$LINK: INCHIKEY STJMRWALKKWQGH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095376.txt b/BAFG/MSBNK-BAFG-CSL2311095376.txt index 586cf298a02..ff7304a86db 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095376.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095376.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)CC(c1ccc(cc1)OC)C2(CCCCC2)O CH$IUPAC: InChI=1S/C17H27NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3 CH$LINK: CAS 93413-69-5 CH$LINK: INCHIKEY PNVNVHUZROJLTJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000138; Organic compounds; Benzenoids; Phenol ethers; Anisoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095377.txt b/BAFG/MSBNK-BAFG-CSL2311095377.txt index 6f3f20d856c..1aa8768ebcc 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095377.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095377.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)CC(c1ccc(cc1)OC)C2(CCCCC2)O CH$IUPAC: InChI=1S/C17H27NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3 CH$LINK: CAS 93413-69-5 CH$LINK: INCHIKEY PNVNVHUZROJLTJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000138; Organic compounds; Benzenoids; Phenol ethers; Anisoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095378.txt b/BAFG/MSBNK-BAFG-CSL2311095378.txt index 905a98fac83..1e2ecf691d3 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095378.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095378.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)CC(c1ccc(cc1)OC)C2(CCCCC2)O CH$IUPAC: InChI=1S/C17H27NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3 CH$LINK: CAS 93413-69-5 CH$LINK: INCHIKEY PNVNVHUZROJLTJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000138; Organic compounds; Benzenoids; Phenol ethers; Anisoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095379.txt b/BAFG/MSBNK-BAFG-CSL2311095379.txt index ee8b58a6baf..04c9fa23faf 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095379.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095379.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)CC(c1ccc(cc1)OC)C2(CCCCC2)O CH$IUPAC: InChI=1S/C17H27NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3 CH$LINK: CAS 93413-69-5 CH$LINK: INCHIKEY PNVNVHUZROJLTJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000138; Organic compounds; Benzenoids; Phenol ethers; Anisoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109538.txt b/BAFG/MSBNK-BAFG-CSL231109538.txt index 6f4e1de594c..a353edbc824 100644 --- a/BAFG/MSBNK-BAFG-CSL231109538.txt +++ b/BAFG/MSBNK-BAFG-CSL231109538.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCC[N+](C)(C)CCCCCCCC CH$IUPAC: InChI=1S/C20H44N/c1-5-7-9-11-13-14-16-18-20-21(3,4)19-17-15-12-10-8-6-2/h5-20H2,1-4H3/q+1 CH$LINK: CAS 105169-78-6 CH$LINK: INCHIKEY JVCWUSHFUPUBHQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095380.txt b/BAFG/MSBNK-BAFG-CSL2311095380.txt index d6a792fb9bc..fa482587d82 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095380.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095380.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)CC(c1ccc(cc1)OC)C2(CCCCC2)O CH$IUPAC: InChI=1S/C17H27NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3 CH$LINK: CAS 93413-69-5 CH$LINK: INCHIKEY PNVNVHUZROJLTJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000138; Organic compounds; Benzenoids; Phenol ethers; Anisoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095381.txt b/BAFG/MSBNK-BAFG-CSL2311095381.txt index 1a3b284ffcb..8671bf7e137 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095381.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095381.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)CC(c1ccc(cc1)OC)C2(CCCCC2)O CH$IUPAC: InChI=1S/C17H27NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3 CH$LINK: CAS 93413-69-5 CH$LINK: INCHIKEY PNVNVHUZROJLTJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000138; Organic compounds; Benzenoids; Phenol ethers; Anisoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095382.txt b/BAFG/MSBNK-BAFG-CSL2311095382.txt index 3ceb0ad2fc1..3375103a8bd 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095382.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095382.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)CC(c1ccc(cc1)OC)C2(CCCCC2)O CH$IUPAC: InChI=1S/C17H27NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3 CH$LINK: CAS 93413-69-5 CH$LINK: INCHIKEY PNVNVHUZROJLTJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000138; Organic compounds; Benzenoids; Phenol ethers; Anisoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095383.txt b/BAFG/MSBNK-BAFG-CSL2311095383.txt index c56e36e94ce..0e4466810e3 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095383.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095383.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)CC(c1ccc(cc1)OC)C2(CCCCC2)O CH$IUPAC: InChI=1S/C17H27NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3 CH$LINK: CAS 93413-69-5 CH$LINK: INCHIKEY PNVNVHUZROJLTJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000138; Organic compounds; Benzenoids; Phenol ethers; Anisoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095384.txt b/BAFG/MSBNK-BAFG-CSL2311095384.txt index 3414b9c85ae..5d5a9d7b847 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095384.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095384.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)CC(c1ccc(cc1)OC)C2(CCCCC2)O CH$IUPAC: InChI=1S/C17H27NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3 CH$LINK: CAS 93413-69-5 CH$LINK: INCHIKEY PNVNVHUZROJLTJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000138; Organic compounds; Benzenoids; Phenol ethers; Anisoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095385.txt b/BAFG/MSBNK-BAFG-CSL2311095385.txt index 47e11472b66..160741b51d0 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095385.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095385.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)CC(c1ccc(cc1)OC)C2(CCCCC2)O CH$IUPAC: InChI=1S/C17H27NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3 CH$LINK: CAS 93413-69-5 CH$LINK: INCHIKEY PNVNVHUZROJLTJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000138; Organic compounds; Benzenoids; Phenol ethers; Anisoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095386.txt b/BAFG/MSBNK-BAFG-CSL2311095386.txt index d0cbc389859..da514c99d77 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095386.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095386.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)CC(c1ccc(cc1)OC)C2(CCCCC2)O CH$IUPAC: InChI=1S/C17H27NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3 CH$LINK: CAS 93413-69-5 CH$LINK: INCHIKEY PNVNVHUZROJLTJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000138; Organic compounds; Benzenoids; Phenol ethers; Anisoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095387.txt b/BAFG/MSBNK-BAFG-CSL2311095387.txt index 8a620346a48..43834a58377 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095387.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095387.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)CC(c1ccc(cc1)OC)C2(CCCCC2)O CH$IUPAC: InChI=1S/C17H27NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3 CH$LINK: CAS 93413-69-5 CH$LINK: INCHIKEY PNVNVHUZROJLTJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000138; Organic compounds; Benzenoids; Phenol ethers; Anisoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095388.txt b/BAFG/MSBNK-BAFG-CSL2311095388.txt index 9f2b2cbfbfe..bd5863e0706 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095388.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095388.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)CC(c1ccc(cc1)OC)C2(CCCCC2)O CH$IUPAC: InChI=1S/C17H27NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3 CH$LINK: CAS 93413-69-5 CH$LINK: INCHIKEY PNVNVHUZROJLTJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000138; Organic compounds; Benzenoids; Phenol ethers; Anisoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095389.txt b/BAFG/MSBNK-BAFG-CSL2311095389.txt index 362ac22cfb8..8c9ae003db6 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095389.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095389.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)CC(c1ccc(cc1)OC)C2(CCCCC2)O CH$IUPAC: InChI=1S/C17H27NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3 CH$LINK: CAS 93413-69-5 CH$LINK: INCHIKEY PNVNVHUZROJLTJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000138; Organic compounds; Benzenoids; Phenol ethers; Anisoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109539.txt b/BAFG/MSBNK-BAFG-CSL231109539.txt index 91ced715e4f..8c94a2aeca7 100644 --- a/BAFG/MSBNK-BAFG-CSL231109539.txt +++ b/BAFG/MSBNK-BAFG-CSL231109539.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCC[N+](C)(C)CCCCCCCC CH$IUPAC: InChI=1S/C20H44N/c1-5-7-9-11-13-14-16-18-20-21(3,4)19-17-15-12-10-8-6-2/h5-20H2,1-4H3/q+1 CH$LINK: CAS 105169-78-6 CH$LINK: INCHIKEY JVCWUSHFUPUBHQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095390.txt b/BAFG/MSBNK-BAFG-CSL2311095390.txt index ff0580c7e90..c71b5b01fe1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095390.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095390.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)CC(c1ccc(cc1)OC)C2(CCCCC2)O CH$IUPAC: InChI=1S/C17H27NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3 CH$LINK: CAS 93413-69-5 CH$LINK: INCHIKEY PNVNVHUZROJLTJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000138; Organic compounds; Benzenoids; Phenol ethers; Anisoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095391.txt b/BAFG/MSBNK-BAFG-CSL2311095391.txt index e2a1325747e..b5e3d033d63 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095391.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095391.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)CC(c1ccc(cc1)OC)C2(CCCCC2)O CH$IUPAC: InChI=1S/C17H27NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3 CH$LINK: CAS 93413-69-5 CH$LINK: INCHIKEY PNVNVHUZROJLTJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000138; Organic compounds; Benzenoids; Phenol ethers; Anisoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095392.txt b/BAFG/MSBNK-BAFG-CSL2311095392.txt index 8e64be81716..2c652d9c10a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095392.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095392.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1cc2CC(CC3CCN(CC3)Cc4ccccc4)C(=O)c2cc1OC CH$IUPAC: InChI=1S/C24H29NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,14-15,17,20H,8-13,16H2,1-2H3 CH$LINK: CAS 120014-06-4 CH$LINK: INCHIKEY ADEBPBSSDYVVLD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003087; Organic compounds; Organoheterocyclic compounds; Piperidines; Benzylpiperidines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095393.txt b/BAFG/MSBNK-BAFG-CSL2311095393.txt index a86f5284550..412bef0e156 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095393.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095393.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1cc2CC(CC3CCN(CC3)Cc4ccccc4)C(=O)c2cc1OC CH$IUPAC: InChI=1S/C24H29NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,14-15,17,20H,8-13,16H2,1-2H3 CH$LINK: CAS 120014-06-4 CH$LINK: INCHIKEY ADEBPBSSDYVVLD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003087; Organic compounds; Organoheterocyclic compounds; Piperidines; Benzylpiperidines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095394.txt b/BAFG/MSBNK-BAFG-CSL2311095394.txt index 6704d3d8f33..f5e34db8390 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095394.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095394.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1cc2CC(CC3CCN(CC3)Cc4ccccc4)C(=O)c2cc1OC CH$IUPAC: InChI=1S/C24H29NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,14-15,17,20H,8-13,16H2,1-2H3 CH$LINK: CAS 120014-06-4 CH$LINK: INCHIKEY ADEBPBSSDYVVLD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003087; Organic compounds; Organoheterocyclic compounds; Piperidines; Benzylpiperidines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095395.txt b/BAFG/MSBNK-BAFG-CSL2311095395.txt index e997c223a4b..03124334097 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095395.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095395.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1cc2CC(CC3CCN(CC3)Cc4ccccc4)C(=O)c2cc1OC CH$IUPAC: InChI=1S/C24H29NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,14-15,17,20H,8-13,16H2,1-2H3 CH$LINK: CAS 120014-06-4 CH$LINK: INCHIKEY ADEBPBSSDYVVLD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003087; Organic compounds; Organoheterocyclic compounds; Piperidines; Benzylpiperidines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095396.txt b/BAFG/MSBNK-BAFG-CSL2311095396.txt index 8691f90aa51..4908654bd31 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095396.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095396.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1cc2CC(CC3CCN(CC3)Cc4ccccc4)C(=O)c2cc1OC CH$IUPAC: InChI=1S/C24H29NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,14-15,17,20H,8-13,16H2,1-2H3 CH$LINK: CAS 120014-06-4 CH$LINK: INCHIKEY ADEBPBSSDYVVLD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003087; Organic compounds; Organoheterocyclic compounds; Piperidines; Benzylpiperidines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095397.txt b/BAFG/MSBNK-BAFG-CSL2311095397.txt index 0b0062aafed..e69f6576bfd 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095397.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095397.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1cc2CC(CC3CCN(CC3)Cc4ccccc4)C(=O)c2cc1OC CH$IUPAC: InChI=1S/C24H29NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,14-15,17,20H,8-13,16H2,1-2H3 CH$LINK: CAS 120014-06-4 CH$LINK: INCHIKEY ADEBPBSSDYVVLD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003087; Organic compounds; Organoheterocyclic compounds; Piperidines; Benzylpiperidines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095398.txt b/BAFG/MSBNK-BAFG-CSL2311095398.txt index 3cc11dd27a3..88e18585684 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095398.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095398.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1cc2CC(CC3CCN(CC3)Cc4ccccc4)C(=O)c2cc1OC CH$IUPAC: InChI=1S/C24H29NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,14-15,17,20H,8-13,16H2,1-2H3 CH$LINK: CAS 120014-06-4 CH$LINK: INCHIKEY ADEBPBSSDYVVLD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003087; Organic compounds; Organoheterocyclic compounds; Piperidines; Benzylpiperidines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095399.txt b/BAFG/MSBNK-BAFG-CSL2311095399.txt index 54a303c51e5..6166fdd5ea8 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095399.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095399.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1cc2CC(CC3CCN(CC3)Cc4ccccc4)C(=O)c2cc1OC CH$IUPAC: InChI=1S/C24H29NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,14-15,17,20H,8-13,16H2,1-2H3 CH$LINK: CAS 120014-06-4 CH$LINK: INCHIKEY ADEBPBSSDYVVLD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003087; Organic compounds; Organoheterocyclic compounds; Piperidines; Benzylpiperidines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23110954.txt b/BAFG/MSBNK-BAFG-CSL23110954.txt index 1c0b8230b8a..ea13d09fff7 100644 --- a/BAFG/MSBNK-BAFG-CSL23110954.txt +++ b/BAFG/MSBNK-BAFG-CSL23110954.txt @@ -13,6 +13,7 @@ CH$EXACT_MASS: 254.1903 CH$SMILES: CC(c1ccccc1)C(c2ccccc2)[N+](C)(C)C CH$IUPAC: InChI=1S/C18H24N/c1-15(16-11-7-5-8-12-16)18(19(2,3)4)17-13-9-6-10-14-17/h5-15,18H,1-4H3/q+1 CH$LINK: INCHIKEY UAMJPHUIMPFLOK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000253; Organic compounds; Phenylpropanoids and polyketides; Stilbenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109540.txt b/BAFG/MSBNK-BAFG-CSL231109540.txt index f9ba2b5d48c..abc95011dba 100644 --- a/BAFG/MSBNK-BAFG-CSL231109540.txt +++ b/BAFG/MSBNK-BAFG-CSL231109540.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCC[N+](C)(C)CCCCCCCC CH$IUPAC: InChI=1S/C20H44N/c1-5-7-9-11-13-14-16-18-20-21(3,4)19-17-15-12-10-8-6-2/h5-20H2,1-4H3/q+1 CH$LINK: CAS 105169-78-6 CH$LINK: INCHIKEY JVCWUSHFUPUBHQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095400.txt b/BAFG/MSBNK-BAFG-CSL2311095400.txt index 445fcbad868..530649a07ac 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095400.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095400.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1cc2CC(CC3CCN(CC3)Cc4ccccc4)C(=O)c2cc1OC CH$IUPAC: InChI=1S/C24H29NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,14-15,17,20H,8-13,16H2,1-2H3 CH$LINK: CAS 120014-06-4 CH$LINK: INCHIKEY ADEBPBSSDYVVLD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003087; Organic compounds; Organoheterocyclic compounds; Piperidines; Benzylpiperidines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095401.txt b/BAFG/MSBNK-BAFG-CSL2311095401.txt index a12e6f3c7c8..a9ea9d5c180 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095401.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095401.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1cc2CC(CC3CCN(CC3)Cc4ccccc4)C(=O)c2cc1OC CH$IUPAC: InChI=1S/C24H29NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,14-15,17,20H,8-13,16H2,1-2H3 CH$LINK: CAS 120014-06-4 CH$LINK: INCHIKEY ADEBPBSSDYVVLD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003087; Organic compounds; Organoheterocyclic compounds; Piperidines; Benzylpiperidines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095402.txt b/BAFG/MSBNK-BAFG-CSL2311095402.txt index 24f66504775..48344fc2f19 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095402.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095402.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1cc2CC(CC3CCN(CC3)Cc4ccccc4)C(=O)c2cc1OC CH$IUPAC: InChI=1S/C24H29NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,14-15,17,20H,8-13,16H2,1-2H3 CH$LINK: CAS 120014-06-4 CH$LINK: INCHIKEY ADEBPBSSDYVVLD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003087; Organic compounds; Organoheterocyclic compounds; Piperidines; Benzylpiperidines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095403.txt b/BAFG/MSBNK-BAFG-CSL2311095403.txt index 58af724d64f..1614d2ff7bb 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095403.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095403.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1cc2CC(CC3CCN(CC3)Cc4ccccc4)C(=O)c2cc1OC CH$IUPAC: InChI=1S/C24H29NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,14-15,17,20H,8-13,16H2,1-2H3 CH$LINK: CAS 120014-06-4 CH$LINK: INCHIKEY ADEBPBSSDYVVLD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003087; Organic compounds; Organoheterocyclic compounds; Piperidines; Benzylpiperidines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095404.txt b/BAFG/MSBNK-BAFG-CSL2311095404.txt index 022588f58f1..5a226adf2bc 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095404.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095404.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1cc2CC(CC3CCN(CC3)Cc4ccccc4)C(=O)c2cc1OC CH$IUPAC: InChI=1S/C24H29NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,14-15,17,20H,8-13,16H2,1-2H3 CH$LINK: CAS 120014-06-4 CH$LINK: INCHIKEY ADEBPBSSDYVVLD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003087; Organic compounds; Organoheterocyclic compounds; Piperidines; Benzylpiperidines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095405.txt b/BAFG/MSBNK-BAFG-CSL2311095405.txt index 8ac12c13c6d..a6922480fbc 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095405.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095405.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1cc2CC(CC3CCN(CC3)Cc4ccccc4)C(=O)c2cc1OC CH$IUPAC: InChI=1S/C24H29NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,14-15,17,20H,8-13,16H2,1-2H3 CH$LINK: CAS 120014-06-4 CH$LINK: INCHIKEY ADEBPBSSDYVVLD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003087; Organic compounds; Organoheterocyclic compounds; Piperidines; Benzylpiperidines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095406.txt b/BAFG/MSBNK-BAFG-CSL2311095406.txt index acbdb0831ca..8a8519aed8d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095406.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095406.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1cc2CC(CC3CCN(CC3)Cc4ccccc4)C(=O)c2cc1OC CH$IUPAC: InChI=1S/C24H29NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,14-15,17,20H,8-13,16H2,1-2H3 CH$LINK: CAS 120014-06-4 CH$LINK: INCHIKEY ADEBPBSSDYVVLD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003087; Organic compounds; Organoheterocyclic compounds; Piperidines; Benzylpiperidines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095407.txt b/BAFG/MSBNK-BAFG-CSL2311095407.txt index 1c5a97848bb..141f88ca82f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095407.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095407.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1cc2CC(CC3CCN(CC3)Cc4ccccc4)C(=O)c2cc1OC CH$IUPAC: InChI=1S/C24H29NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,14-15,17,20H,8-13,16H2,1-2H3 CH$LINK: CAS 120014-06-4 CH$LINK: INCHIKEY ADEBPBSSDYVVLD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003087; Organic compounds; Organoheterocyclic compounds; Piperidines; Benzylpiperidines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095408.txt b/BAFG/MSBNK-BAFG-CSL2311095408.txt index f95468acbd1..09232832f1c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095408.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095408.txt @@ -15,6 +15,7 @@ CH$SMILES: CNC(=O)Oc1ccccc1OC(C)C CH$IUPAC: InChI=1S/C11H15NO3/c1-8(2)14-9-6-4-5-7-10(9)15-11(13)12-3/h4-8H,1-3H3,(H,12,13) CH$LINK: CAS 114-26-1 CH$LINK: INCHIKEY ISRUGXGCCGIOQO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002341; Organic compounds; Benzenoids; Phenol ethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095409.txt b/BAFG/MSBNK-BAFG-CSL2311095409.txt index 36612ee8bb5..f6f2e71016a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095409.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095409.txt @@ -15,6 +15,7 @@ CH$SMILES: CNC(=O)Oc1ccccc1OC(C)C CH$IUPAC: InChI=1S/C11H15NO3/c1-8(2)14-9-6-4-5-7-10(9)15-11(13)12-3/h4-8H,1-3H3,(H,12,13) CH$LINK: CAS 114-26-1 CH$LINK: INCHIKEY ISRUGXGCCGIOQO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002341; Organic compounds; Benzenoids; Phenol ethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109541.txt b/BAFG/MSBNK-BAFG-CSL231109541.txt index fb9692b3767..30bac40b4fe 100644 --- a/BAFG/MSBNK-BAFG-CSL231109541.txt +++ b/BAFG/MSBNK-BAFG-CSL231109541.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCC[N+](C)(C)CCCCCCCC CH$IUPAC: InChI=1S/C20H44N/c1-5-7-9-11-13-14-16-18-20-21(3,4)19-17-15-12-10-8-6-2/h5-20H2,1-4H3/q+1 CH$LINK: CAS 105169-78-6 CH$LINK: INCHIKEY JVCWUSHFUPUBHQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095410.txt b/BAFG/MSBNK-BAFG-CSL2311095410.txt index a14d06d417f..5ec1ac59754 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095410.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095410.txt @@ -15,6 +15,7 @@ CH$SMILES: CNC(=O)Oc1ccccc1OC(C)C CH$IUPAC: InChI=1S/C11H15NO3/c1-8(2)14-9-6-4-5-7-10(9)15-11(13)12-3/h4-8H,1-3H3,(H,12,13) CH$LINK: CAS 114-26-1 CH$LINK: INCHIKEY ISRUGXGCCGIOQO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002341; Organic compounds; Benzenoids; Phenol ethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095411.txt b/BAFG/MSBNK-BAFG-CSL2311095411.txt index 34d037a4208..1e69d28cdc1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095411.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095411.txt @@ -15,6 +15,7 @@ CH$SMILES: CNC(=O)Oc1ccccc1OC(C)C CH$IUPAC: InChI=1S/C11H15NO3/c1-8(2)14-9-6-4-5-7-10(9)15-11(13)12-3/h4-8H,1-3H3,(H,12,13) CH$LINK: CAS 114-26-1 CH$LINK: INCHIKEY ISRUGXGCCGIOQO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002341; Organic compounds; Benzenoids; Phenol ethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095412.txt b/BAFG/MSBNK-BAFG-CSL2311095412.txt index 196b8e022dc..a5e3bcbbba7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095412.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095412.txt @@ -15,6 +15,7 @@ CH$SMILES: CNC(=O)Oc1ccccc1OC(C)C CH$IUPAC: InChI=1S/C11H15NO3/c1-8(2)14-9-6-4-5-7-10(9)15-11(13)12-3/h4-8H,1-3H3,(H,12,13) CH$LINK: CAS 114-26-1 CH$LINK: INCHIKEY ISRUGXGCCGIOQO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002341; Organic compounds; Benzenoids; Phenol ethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095413.txt b/BAFG/MSBNK-BAFG-CSL2311095413.txt index a063f850032..f6917446702 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095413.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095413.txt @@ -15,6 +15,7 @@ CH$SMILES: CNC(=O)Oc1ccccc1OC(C)C CH$IUPAC: InChI=1S/C11H15NO3/c1-8(2)14-9-6-4-5-7-10(9)15-11(13)12-3/h4-8H,1-3H3,(H,12,13) CH$LINK: CAS 114-26-1 CH$LINK: INCHIKEY ISRUGXGCCGIOQO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002341; Organic compounds; Benzenoids; Phenol ethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095414.txt b/BAFG/MSBNK-BAFG-CSL2311095414.txt index 3f011c4f798..c30c6ef4162 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095414.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095414.txt @@ -15,6 +15,7 @@ CH$SMILES: CNC(=O)Oc1ccccc1OC(C)C CH$IUPAC: InChI=1S/C11H15NO3/c1-8(2)14-9-6-4-5-7-10(9)15-11(13)12-3/h4-8H,1-3H3,(H,12,13) CH$LINK: CAS 114-26-1 CH$LINK: INCHIKEY ISRUGXGCCGIOQO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002341; Organic compounds; Benzenoids; Phenol ethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095415.txt b/BAFG/MSBNK-BAFG-CSL2311095415.txt index 1f7ffe51d93..015e6b23172 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095415.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095415.txt @@ -15,6 +15,7 @@ CH$SMILES: CNC(=O)Oc1ccccc1OC(C)C CH$IUPAC: InChI=1S/C11H15NO3/c1-8(2)14-9-6-4-5-7-10(9)15-11(13)12-3/h4-8H,1-3H3,(H,12,13) CH$LINK: CAS 114-26-1 CH$LINK: INCHIKEY ISRUGXGCCGIOQO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002341; Organic compounds; Benzenoids; Phenol ethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095416.txt b/BAFG/MSBNK-BAFG-CSL2311095416.txt index efc8e6c45c9..9ed1fa66f1e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095416.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095416.txt @@ -15,6 +15,7 @@ CH$SMILES: CNC(=O)Oc1ccccc1OC(C)C CH$IUPAC: InChI=1S/C11H15NO3/c1-8(2)14-9-6-4-5-7-10(9)15-11(13)12-3/h4-8H,1-3H3,(H,12,13) CH$LINK: CAS 114-26-1 CH$LINK: INCHIKEY ISRUGXGCCGIOQO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002341; Organic compounds; Benzenoids; Phenol ethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095417.txt b/BAFG/MSBNK-BAFG-CSL2311095417.txt index 4fea95e049e..f657dd6b85b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095417.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095417.txt @@ -15,6 +15,7 @@ CH$SMILES: CNC(=O)Oc1ccccc1OC(C)C CH$IUPAC: InChI=1S/C11H15NO3/c1-8(2)14-9-6-4-5-7-10(9)15-11(13)12-3/h4-8H,1-3H3,(H,12,13) CH$LINK: CAS 114-26-1 CH$LINK: INCHIKEY ISRUGXGCCGIOQO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002341; Organic compounds; Benzenoids; Phenol ethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095418.txt b/BAFG/MSBNK-BAFG-CSL2311095418.txt index 5c0cc2a130a..2ff6f9bca62 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095418.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095418.txt @@ -15,6 +15,7 @@ CH$SMILES: CNC(=O)Oc1ccccc1OC(C)C CH$IUPAC: InChI=1S/C11H15NO3/c1-8(2)14-9-6-4-5-7-10(9)15-11(13)12-3/h4-8H,1-3H3,(H,12,13) CH$LINK: CAS 114-26-1 CH$LINK: INCHIKEY ISRUGXGCCGIOQO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002341; Organic compounds; Benzenoids; Phenol ethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095419.txt b/BAFG/MSBNK-BAFG-CSL2311095419.txt index 041970ead1e..054afc7d6d8 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095419.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095419.txt @@ -15,6 +15,7 @@ CH$SMILES: CNC(=O)Oc1ccccc1OC(C)C CH$IUPAC: InChI=1S/C11H15NO3/c1-8(2)14-9-6-4-5-7-10(9)15-11(13)12-3/h4-8H,1-3H3,(H,12,13) CH$LINK: CAS 114-26-1 CH$LINK: INCHIKEY ISRUGXGCCGIOQO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002341; Organic compounds; Benzenoids; Phenol ethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109542.txt b/BAFG/MSBNK-BAFG-CSL231109542.txt index fa28ff74109..90beb2dd2d1 100644 --- a/BAFG/MSBNK-BAFG-CSL231109542.txt +++ b/BAFG/MSBNK-BAFG-CSL231109542.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCC[N+](C)(C)CCCCCCCC CH$IUPAC: InChI=1S/C20H44N/c1-5-7-9-11-13-14-16-18-20-21(3,4)19-17-15-12-10-8-6-2/h5-20H2,1-4H3/q+1 CH$LINK: CAS 105169-78-6 CH$LINK: INCHIKEY JVCWUSHFUPUBHQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095420.txt b/BAFG/MSBNK-BAFG-CSL2311095420.txt index 9efb2020949..f5de13c3875 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095420.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095420.txt @@ -15,6 +15,7 @@ CH$SMILES: CNC(=O)Oc1ccccc1OC(C)C CH$IUPAC: InChI=1S/C11H15NO3/c1-8(2)14-9-6-4-5-7-10(9)15-11(13)12-3/h4-8H,1-3H3,(H,12,13) CH$LINK: CAS 114-26-1 CH$LINK: INCHIKEY ISRUGXGCCGIOQO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002341; Organic compounds; Benzenoids; Phenol ethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095421.txt b/BAFG/MSBNK-BAFG-CSL2311095421.txt index fc9a49488cc..bcf5c49313e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095421.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095421.txt @@ -15,6 +15,7 @@ CH$SMILES: CNC(=O)Oc1ccccc1OC(C)C CH$IUPAC: InChI=1S/C11H15NO3/c1-8(2)14-9-6-4-5-7-10(9)15-11(13)12-3/h4-8H,1-3H3,(H,12,13) CH$LINK: CAS 114-26-1 CH$LINK: INCHIKEY ISRUGXGCCGIOQO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002341; Organic compounds; Benzenoids; Phenol ethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095422.txt b/BAFG/MSBNK-BAFG-CSL2311095422.txt index 5e5f56e8eaa..bc8d4cb9dbf 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095422.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095422.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccccc1c2[nH]c3ccccc3n2 CH$IUPAC: InChI=1S/C14H12N2O/c1-17-13-9-5-2-6-10(13)14-15-11-7-3-4-8-12(11)16-14/h2-9H,1H3,(H,15,16) CH$LINK: CAS 6528-85-4 CH$LINK: INCHIKEY JNFBDHNAZPBWTF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000330; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; Phenylbenzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095423.txt b/BAFG/MSBNK-BAFG-CSL2311095423.txt index 954988617e5..d0cd6068eaa 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095423.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095423.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccccc1c2[nH]c3ccccc3n2 CH$IUPAC: InChI=1S/C14H12N2O/c1-17-13-9-5-2-6-10(13)14-15-11-7-3-4-8-12(11)16-14/h2-9H,1H3,(H,15,16) CH$LINK: CAS 6528-85-4 CH$LINK: INCHIKEY JNFBDHNAZPBWTF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000330; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; Phenylbenzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095424.txt b/BAFG/MSBNK-BAFG-CSL2311095424.txt index dc5d11a0c83..762e7c8e50a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095424.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095424.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccccc1c2[nH]c3ccccc3n2 CH$IUPAC: InChI=1S/C14H12N2O/c1-17-13-9-5-2-6-10(13)14-15-11-7-3-4-8-12(11)16-14/h2-9H,1H3,(H,15,16) CH$LINK: CAS 6528-85-4 CH$LINK: INCHIKEY JNFBDHNAZPBWTF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000330; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; Phenylbenzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095425.txt b/BAFG/MSBNK-BAFG-CSL2311095425.txt index 45c5a1019af..87d72bfc383 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095425.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095425.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccccc1c2[nH]c3ccccc3n2 CH$IUPAC: InChI=1S/C14H12N2O/c1-17-13-9-5-2-6-10(13)14-15-11-7-3-4-8-12(11)16-14/h2-9H,1H3,(H,15,16) CH$LINK: CAS 6528-85-4 CH$LINK: INCHIKEY JNFBDHNAZPBWTF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000330; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; Phenylbenzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095426.txt b/BAFG/MSBNK-BAFG-CSL2311095426.txt index 89f75408a9d..dd14e1568f0 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095426.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095426.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccccc1c2[nH]c3ccccc3n2 CH$IUPAC: InChI=1S/C14H12N2O/c1-17-13-9-5-2-6-10(13)14-15-11-7-3-4-8-12(11)16-14/h2-9H,1H3,(H,15,16) CH$LINK: CAS 6528-85-4 CH$LINK: INCHIKEY JNFBDHNAZPBWTF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000330; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; Phenylbenzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095427.txt b/BAFG/MSBNK-BAFG-CSL2311095427.txt index 375d159b4a7..530b653d93d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095427.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095427.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccccc1c2[nH]c3ccccc3n2 CH$IUPAC: InChI=1S/C14H12N2O/c1-17-13-9-5-2-6-10(13)14-15-11-7-3-4-8-12(11)16-14/h2-9H,1H3,(H,15,16) CH$LINK: CAS 6528-85-4 CH$LINK: INCHIKEY JNFBDHNAZPBWTF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000330; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; Phenylbenzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095428.txt b/BAFG/MSBNK-BAFG-CSL2311095428.txt index 13b9334bb17..c00952fd413 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095428.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095428.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccccc1c2[nH]c3ccccc3n2 CH$IUPAC: InChI=1S/C14H12N2O/c1-17-13-9-5-2-6-10(13)14-15-11-7-3-4-8-12(11)16-14/h2-9H,1H3,(H,15,16) CH$LINK: CAS 6528-85-4 CH$LINK: INCHIKEY JNFBDHNAZPBWTF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000330; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; Phenylbenzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095429.txt b/BAFG/MSBNK-BAFG-CSL2311095429.txt index bac3cc1424a..5a6f8a23eba 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095429.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095429.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccccc1c2[nH]c3ccccc3n2 CH$IUPAC: InChI=1S/C14H12N2O/c1-17-13-9-5-2-6-10(13)14-15-11-7-3-4-8-12(11)16-14/h2-9H,1H3,(H,15,16) CH$LINK: CAS 6528-85-4 CH$LINK: INCHIKEY JNFBDHNAZPBWTF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000330; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; Phenylbenzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109543.txt b/BAFG/MSBNK-BAFG-CSL231109543.txt index 9737d13ae16..6d3d7206d78 100644 --- a/BAFG/MSBNK-BAFG-CSL231109543.txt +++ b/BAFG/MSBNK-BAFG-CSL231109543.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCC[N+](C)(C)CCCCCCCC CH$IUPAC: InChI=1S/C20H44N/c1-5-7-9-11-13-14-16-18-20-21(3,4)19-17-15-12-10-8-6-2/h5-20H2,1-4H3/q+1 CH$LINK: CAS 105169-78-6 CH$LINK: INCHIKEY JVCWUSHFUPUBHQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095430.txt b/BAFG/MSBNK-BAFG-CSL2311095430.txt index 95fc648737c..f181d43f852 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095430.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095430.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccccc1c2[nH]c3ccccc3n2 CH$IUPAC: InChI=1S/C14H12N2O/c1-17-13-9-5-2-6-10(13)14-15-11-7-3-4-8-12(11)16-14/h2-9H,1H3,(H,15,16) CH$LINK: CAS 6528-85-4 CH$LINK: INCHIKEY JNFBDHNAZPBWTF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000330; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; Phenylbenzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095431.txt b/BAFG/MSBNK-BAFG-CSL2311095431.txt index 674c878533e..28f1bce01f8 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095431.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095431.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccccc1c2[nH]c3ccccc3n2 CH$IUPAC: InChI=1S/C14H12N2O/c1-17-13-9-5-2-6-10(13)14-15-11-7-3-4-8-12(11)16-14/h2-9H,1H3,(H,15,16) CH$LINK: CAS 6528-85-4 CH$LINK: INCHIKEY JNFBDHNAZPBWTF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000330; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; Phenylbenzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095432.txt b/BAFG/MSBNK-BAFG-CSL2311095432.txt index 3acfbae26cf..758673306b7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095432.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095432.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccccc1c2[nH]c3ccccc3n2 CH$IUPAC: InChI=1S/C14H12N2O/c1-17-13-9-5-2-6-10(13)14-15-11-7-3-4-8-12(11)16-14/h2-9H,1H3,(H,15,16) CH$LINK: CAS 6528-85-4 CH$LINK: INCHIKEY JNFBDHNAZPBWTF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000330; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; Phenylbenzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095433.txt b/BAFG/MSBNK-BAFG-CSL2311095433.txt index 3a60b893e49..fc9218729a5 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095433.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095433.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccccc1c2[nH]c3ccccc3n2 CH$IUPAC: InChI=1S/C14H12N2O/c1-17-13-9-5-2-6-10(13)14-15-11-7-3-4-8-12(11)16-14/h2-9H,1H3,(H,15,16) CH$LINK: CAS 6528-85-4 CH$LINK: INCHIKEY JNFBDHNAZPBWTF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000330; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; Phenylbenzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095434.txt b/BAFG/MSBNK-BAFG-CSL2311095434.txt index 588c34e89db..e111f300ec1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095434.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095434.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccccc1c2[nH]c3ccccc3n2 CH$IUPAC: InChI=1S/C14H12N2O/c1-17-13-9-5-2-6-10(13)14-15-11-7-3-4-8-12(11)16-14/h2-9H,1H3,(H,15,16) CH$LINK: CAS 6528-85-4 CH$LINK: INCHIKEY JNFBDHNAZPBWTF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000330; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; Phenylbenzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095435.txt b/BAFG/MSBNK-BAFG-CSL2311095435.txt index af57fad47af..7c20800fc95 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095435.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095435.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccccc1c2[nH]c3ccccc3n2 CH$IUPAC: InChI=1S/C14H12N2O/c1-17-13-9-5-2-6-10(13)14-15-11-7-3-4-8-12(11)16-14/h2-9H,1H3,(H,15,16) CH$LINK: CAS 6528-85-4 CH$LINK: INCHIKEY JNFBDHNAZPBWTF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000330; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; Phenylbenzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095436.txt b/BAFG/MSBNK-BAFG-CSL2311095436.txt index ac6f9da1a71..e8ad9c88e8a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095436.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095436.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccccc1c2[nH]c3ccccc3n2 CH$IUPAC: InChI=1S/C14H12N2O/c1-17-13-9-5-2-6-10(13)14-15-11-7-3-4-8-12(11)16-14/h2-9H,1H3,(H,15,16) CH$LINK: CAS 6528-85-4 CH$LINK: INCHIKEY JNFBDHNAZPBWTF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000330; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; Phenylbenzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095437.txt b/BAFG/MSBNK-BAFG-CSL2311095437.txt index 721c0c650c3..8156b2efad2 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095437.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095437.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccccc1c2[nH]c3ccccc3n2 CH$IUPAC: InChI=1S/C14H12N2O/c1-17-13-9-5-2-6-10(13)14-15-11-7-3-4-8-12(11)16-14/h2-9H,1H3,(H,15,16) CH$LINK: CAS 6528-85-4 CH$LINK: INCHIKEY JNFBDHNAZPBWTF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000330; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; Phenylbenzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109544.txt b/BAFG/MSBNK-BAFG-CSL231109544.txt index 0c661e306e0..d3d8ccc0b95 100644 --- a/BAFG/MSBNK-BAFG-CSL231109544.txt +++ b/BAFG/MSBNK-BAFG-CSL231109544.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCC[N+](C)(C)CCCCCCCC CH$IUPAC: InChI=1S/C20H44N/c1-5-7-9-11-13-14-16-18-20-21(3,4)19-17-15-12-10-8-6-2/h5-20H2,1-4H3/q+1 CH$LINK: CAS 105169-78-6 CH$LINK: INCHIKEY JVCWUSHFUPUBHQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109545.txt b/BAFG/MSBNK-BAFG-CSL231109545.txt index 2545ab604ba..7cdd19b2ccc 100644 --- a/BAFG/MSBNK-BAFG-CSL231109545.txt +++ b/BAFG/MSBNK-BAFG-CSL231109545.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCC[N+](C)(C)CCCCCCCC CH$IUPAC: InChI=1S/C20H44N/c1-5-7-9-11-13-14-16-18-20-21(3,4)19-17-15-12-10-8-6-2/h5-20H2,1-4H3/q+1 CH$LINK: CAS 105169-78-6 CH$LINK: INCHIKEY JVCWUSHFUPUBHQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095454.txt b/BAFG/MSBNK-BAFG-CSL2311095454.txt index 7c4e6730b0f..f70844194ff 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095454.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095454.txt @@ -15,6 +15,7 @@ CH$SMILES: CNC(=O)Oc1cccc2CC(C)(C)Oc12 CH$IUPAC: InChI=1S/C12H15NO3/c1-12(2)7-8-5-4-6-9(10(8)16-12)15-11(14)13-3/h4-6H,7H2,1-3H3,(H,13,14) CH$LINK: CAS 1563-66-2 CH$LINK: INCHIKEY DUEPRVBVGDRKAG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004189; Organic compounds; Organoheterocyclic compounds; Coumarans AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095455.txt b/BAFG/MSBNK-BAFG-CSL2311095455.txt index d16c28722af..14979dde111 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095455.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095455.txt @@ -15,6 +15,7 @@ CH$SMILES: CNC(=O)Oc1cccc2CC(C)(C)Oc12 CH$IUPAC: InChI=1S/C12H15NO3/c1-12(2)7-8-5-4-6-9(10(8)16-12)15-11(14)13-3/h4-6H,7H2,1-3H3,(H,13,14) CH$LINK: CAS 1563-66-2 CH$LINK: INCHIKEY DUEPRVBVGDRKAG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004189; Organic compounds; Organoheterocyclic compounds; Coumarans AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095456.txt b/BAFG/MSBNK-BAFG-CSL2311095456.txt index 863fb59e347..17a738a0b4a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095456.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095456.txt @@ -15,6 +15,7 @@ CH$SMILES: CNC(=O)Oc1cccc2CC(C)(C)Oc12 CH$IUPAC: InChI=1S/C12H15NO3/c1-12(2)7-8-5-4-6-9(10(8)16-12)15-11(14)13-3/h4-6H,7H2,1-3H3,(H,13,14) CH$LINK: CAS 1563-66-2 CH$LINK: INCHIKEY DUEPRVBVGDRKAG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004189; Organic compounds; Organoheterocyclic compounds; Coumarans AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095457.txt b/BAFG/MSBNK-BAFG-CSL2311095457.txt index d03048431f9..f812d30e474 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095457.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095457.txt @@ -15,6 +15,7 @@ CH$SMILES: CNC(=O)Oc1cccc2CC(C)(C)Oc12 CH$IUPAC: InChI=1S/C12H15NO3/c1-12(2)7-8-5-4-6-9(10(8)16-12)15-11(14)13-3/h4-6H,7H2,1-3H3,(H,13,14) CH$LINK: CAS 1563-66-2 CH$LINK: INCHIKEY DUEPRVBVGDRKAG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004189; Organic compounds; Organoheterocyclic compounds; Coumarans AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095458.txt b/BAFG/MSBNK-BAFG-CSL2311095458.txt index 67fe261c5c7..1db5076aa60 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095458.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095458.txt @@ -15,6 +15,7 @@ CH$SMILES: CNC(=O)Oc1cccc2CC(C)(C)Oc12 CH$IUPAC: InChI=1S/C12H15NO3/c1-12(2)7-8-5-4-6-9(10(8)16-12)15-11(14)13-3/h4-6H,7H2,1-3H3,(H,13,14) CH$LINK: CAS 1563-66-2 CH$LINK: INCHIKEY DUEPRVBVGDRKAG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004189; Organic compounds; Organoheterocyclic compounds; Coumarans AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095459.txt b/BAFG/MSBNK-BAFG-CSL2311095459.txt index 4d4a8e55d2b..5141aedf388 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095459.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095459.txt @@ -15,6 +15,7 @@ CH$SMILES: CNC(=O)Oc1cccc2CC(C)(C)Oc12 CH$IUPAC: InChI=1S/C12H15NO3/c1-12(2)7-8-5-4-6-9(10(8)16-12)15-11(14)13-3/h4-6H,7H2,1-3H3,(H,13,14) CH$LINK: CAS 1563-66-2 CH$LINK: INCHIKEY DUEPRVBVGDRKAG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004189; Organic compounds; Organoheterocyclic compounds; Coumarans AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109546.txt b/BAFG/MSBNK-BAFG-CSL231109546.txt index 5772aab171f..a9fda163e61 100644 --- a/BAFG/MSBNK-BAFG-CSL231109546.txt +++ b/BAFG/MSBNK-BAFG-CSL231109546.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCC[N+](C)(C)CCCCCCCC CH$IUPAC: InChI=1S/C20H44N/c1-5-7-9-11-13-14-16-18-20-21(3,4)19-17-15-12-10-8-6-2/h5-20H2,1-4H3/q+1 CH$LINK: CAS 105169-78-6 CH$LINK: INCHIKEY JVCWUSHFUPUBHQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095460.txt b/BAFG/MSBNK-BAFG-CSL2311095460.txt index 89761a8a186..2ddee83b374 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095460.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095460.txt @@ -15,6 +15,7 @@ CH$SMILES: CNC(=O)Oc1cccc2CC(C)(C)Oc12 CH$IUPAC: InChI=1S/C12H15NO3/c1-12(2)7-8-5-4-6-9(10(8)16-12)15-11(14)13-3/h4-6H,7H2,1-3H3,(H,13,14) CH$LINK: CAS 1563-66-2 CH$LINK: INCHIKEY DUEPRVBVGDRKAG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004189; Organic compounds; Organoheterocyclic compounds; Coumarans AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095461.txt b/BAFG/MSBNK-BAFG-CSL2311095461.txt index d38d7d3caef..21db87e2507 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095461.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095461.txt @@ -15,6 +15,7 @@ CH$SMILES: CNC(=O)Oc1cccc2CC(C)(C)Oc12 CH$IUPAC: InChI=1S/C12H15NO3/c1-12(2)7-8-5-4-6-9(10(8)16-12)15-11(14)13-3/h4-6H,7H2,1-3H3,(H,13,14) CH$LINK: CAS 1563-66-2 CH$LINK: INCHIKEY DUEPRVBVGDRKAG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004189; Organic compounds; Organoheterocyclic compounds; Coumarans AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095462.txt b/BAFG/MSBNK-BAFG-CSL2311095462.txt index 9fe0827349d..d38933d241f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095462.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095462.txt @@ -15,6 +15,7 @@ CH$SMILES: CNC(=O)Oc1cccc2CC(C)(C)Oc12 CH$IUPAC: InChI=1S/C12H15NO3/c1-12(2)7-8-5-4-6-9(10(8)16-12)15-11(14)13-3/h4-6H,7H2,1-3H3,(H,13,14) CH$LINK: CAS 1563-66-2 CH$LINK: INCHIKEY DUEPRVBVGDRKAG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004189; Organic compounds; Organoheterocyclic compounds; Coumarans AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095463.txt b/BAFG/MSBNK-BAFG-CSL2311095463.txt index 37af39ba0bc..6798be20e40 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095463.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095463.txt @@ -15,6 +15,7 @@ CH$SMILES: CNC(=O)Oc1cccc2CC(C)(C)Oc12 CH$IUPAC: InChI=1S/C12H15NO3/c1-12(2)7-8-5-4-6-9(10(8)16-12)15-11(14)13-3/h4-6H,7H2,1-3H3,(H,13,14) CH$LINK: CAS 1563-66-2 CH$LINK: INCHIKEY DUEPRVBVGDRKAG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004189; Organic compounds; Organoheterocyclic compounds; Coumarans AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095464.txt b/BAFG/MSBNK-BAFG-CSL2311095464.txt index 83ac3bc54b4..0e3ac694602 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095464.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095464.txt @@ -15,6 +15,7 @@ CH$SMILES: CNC(=O)Oc1cccc2CC(C)(C)Oc12 CH$IUPAC: InChI=1S/C12H15NO3/c1-12(2)7-8-5-4-6-9(10(8)16-12)15-11(14)13-3/h4-6H,7H2,1-3H3,(H,13,14) CH$LINK: CAS 1563-66-2 CH$LINK: INCHIKEY DUEPRVBVGDRKAG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004189; Organic compounds; Organoheterocyclic compounds; Coumarans AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095465.txt b/BAFG/MSBNK-BAFG-CSL2311095465.txt index 0ba0aa0cf8e..0dc1391e8e6 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095465.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095465.txt @@ -15,6 +15,7 @@ CH$SMILES: CNC(=O)Oc1cccc2CC(C)(C)Oc12 CH$IUPAC: InChI=1S/C12H15NO3/c1-12(2)7-8-5-4-6-9(10(8)16-12)15-11(14)13-3/h4-6H,7H2,1-3H3,(H,13,14) CH$LINK: CAS 1563-66-2 CH$LINK: INCHIKEY DUEPRVBVGDRKAG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004189; Organic compounds; Organoheterocyclic compounds; Coumarans AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095466.txt b/BAFG/MSBNK-BAFG-CSL2311095466.txt index e1f0f73aa8b..5ff04a1e143 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095466.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095466.txt @@ -15,6 +15,7 @@ CH$SMILES: CNC(=O)Oc1cccc2CC(C)(C)Oc12 CH$IUPAC: InChI=1S/C12H15NO3/c1-12(2)7-8-5-4-6-9(10(8)16-12)15-11(14)13-3/h4-6H,7H2,1-3H3,(H,13,14) CH$LINK: CAS 1563-66-2 CH$LINK: INCHIKEY DUEPRVBVGDRKAG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004189; Organic compounds; Organoheterocyclic compounds; Coumarans AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095467.txt b/BAFG/MSBNK-BAFG-CSL2311095467.txt index 2b058c8093d..8ae158283d3 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095467.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095467.txt @@ -15,6 +15,7 @@ CH$SMILES: CNC(=O)Oc1cccc2CC(C)(C)Oc12 CH$IUPAC: InChI=1S/C12H15NO3/c1-12(2)7-8-5-4-6-9(10(8)16-12)15-11(14)13-3/h4-6H,7H2,1-3H3,(H,13,14) CH$LINK: CAS 1563-66-2 CH$LINK: INCHIKEY DUEPRVBVGDRKAG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004189; Organic compounds; Organoheterocyclic compounds; Coumarans AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095468.txt b/BAFG/MSBNK-BAFG-CSL2311095468.txt index f16e6710a07..e5caf8a6c81 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095468.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095468.txt @@ -15,6 +15,7 @@ CH$SMILES: CNC(=O)Oc1cccc2CC(C)(C)Oc12 CH$IUPAC: InChI=1S/C12H15NO3/c1-12(2)7-8-5-4-6-9(10(8)16-12)15-11(14)13-3/h4-6H,7H2,1-3H3,(H,13,14) CH$LINK: CAS 1563-66-2 CH$LINK: INCHIKEY DUEPRVBVGDRKAG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004189; Organic compounds; Organoheterocyclic compounds; Coumarans AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095469.txt b/BAFG/MSBNK-BAFG-CSL2311095469.txt index c55d9b9275a..864ca96b5fc 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095469.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095469.txt @@ -15,6 +15,7 @@ CH$SMILES: CNC(=O)Oc1cccc2CC(C)(C)Oc12 CH$IUPAC: InChI=1S/C12H15NO3/c1-12(2)7-8-5-4-6-9(10(8)16-12)15-11(14)13-3/h4-6H,7H2,1-3H3,(H,13,14) CH$LINK: CAS 1563-66-2 CH$LINK: INCHIKEY DUEPRVBVGDRKAG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004189; Organic compounds; Organoheterocyclic compounds; Coumarans AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109547.txt b/BAFG/MSBNK-BAFG-CSL231109547.txt index cabce0fe5c1..8f65953dcc9 100644 --- a/BAFG/MSBNK-BAFG-CSL231109547.txt +++ b/BAFG/MSBNK-BAFG-CSL231109547.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCC[N+](C)(C)CCCCCCCC CH$IUPAC: InChI=1S/C20H44N/c1-5-7-9-11-13-14-16-18-20-21(3,4)19-17-15-12-10-8-6-2/h5-20H2,1-4H3/q+1 CH$LINK: CAS 105169-78-6 CH$LINK: INCHIKEY JVCWUSHFUPUBHQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095470.txt b/BAFG/MSBNK-BAFG-CSL2311095470.txt index bec415409fe..3b67ceabe43 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095470.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095470.txt @@ -15,6 +15,7 @@ CH$SMILES: c1cc(ccc1O)Oc2ccc(cc2)Cl CH$IUPAC: InChI=1S/C12H9ClO2/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-8,14H CH$LINK: CAS 21567-18-0 CH$LINK: INCHIKEY XQMRZWSYBUCVAX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004155; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095471.txt b/BAFG/MSBNK-BAFG-CSL2311095471.txt index f85a0bae1d7..51817e78774 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095471.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095471.txt @@ -15,6 +15,7 @@ CH$SMILES: c1cc(ccc1O)Oc2ccc(cc2)Cl CH$IUPAC: InChI=1S/C12H9ClO2/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-8,14H CH$LINK: CAS 21567-18-0 CH$LINK: INCHIKEY XQMRZWSYBUCVAX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004155; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095472.txt b/BAFG/MSBNK-BAFG-CSL2311095472.txt index 47e54432c8b..387e0bee35c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095472.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095472.txt @@ -15,6 +15,7 @@ CH$SMILES: c1cc(ccc1O)Oc2ccc(cc2)Cl CH$IUPAC: InChI=1S/C12H9ClO2/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-8,14H CH$LINK: CAS 21567-18-0 CH$LINK: INCHIKEY XQMRZWSYBUCVAX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004155; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095473.txt b/BAFG/MSBNK-BAFG-CSL2311095473.txt index 6e8855ed4f6..9b5ce334676 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095473.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095473.txt @@ -15,6 +15,7 @@ CH$SMILES: c1cc(ccc1O)Oc2ccc(cc2)Cl CH$IUPAC: InChI=1S/C12H9ClO2/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-8,14H CH$LINK: CAS 21567-18-0 CH$LINK: INCHIKEY XQMRZWSYBUCVAX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004155; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095474.txt b/BAFG/MSBNK-BAFG-CSL2311095474.txt index 4841e4d055c..e7093362581 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095474.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095474.txt @@ -15,6 +15,7 @@ CH$SMILES: c1cc(ccc1O)Oc2ccc(cc2)Cl CH$IUPAC: InChI=1S/C12H9ClO2/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-8,14H CH$LINK: CAS 21567-18-0 CH$LINK: INCHIKEY XQMRZWSYBUCVAX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004155; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095475.txt b/BAFG/MSBNK-BAFG-CSL2311095475.txt index acf30a9dbf9..e2a371ad05c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095475.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095475.txt @@ -15,6 +15,7 @@ CH$SMILES: c1cc(ccc1O)Oc2ccc(cc2)Cl CH$IUPAC: InChI=1S/C12H9ClO2/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-8,14H CH$LINK: CAS 21567-18-0 CH$LINK: INCHIKEY XQMRZWSYBUCVAX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004155; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095476.txt b/BAFG/MSBNK-BAFG-CSL2311095476.txt index f52a1c1b49b..b43dcffe7fc 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095476.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095476.txt @@ -15,6 +15,7 @@ CH$SMILES: c1cc(ccc1O)Oc2ccc(cc2)Cl CH$IUPAC: InChI=1S/C12H9ClO2/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-8,14H CH$LINK: CAS 21567-18-0 CH$LINK: INCHIKEY XQMRZWSYBUCVAX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004155; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095477.txt b/BAFG/MSBNK-BAFG-CSL2311095477.txt index 6b490abfcb1..c24de2d96d4 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095477.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095477.txt @@ -15,6 +15,7 @@ CH$SMILES: c1cc(ccc1O)Oc2ccc(cc2)Cl CH$IUPAC: InChI=1S/C12H9ClO2/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-8,14H CH$LINK: CAS 21567-18-0 CH$LINK: INCHIKEY XQMRZWSYBUCVAX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004155; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095478.txt b/BAFG/MSBNK-BAFG-CSL2311095478.txt index da3cb3ab2ed..7da60e16328 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095478.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095478.txt @@ -15,6 +15,7 @@ CH$SMILES: c1cc(ccc1O)Oc2ccc(cc2)Cl CH$IUPAC: InChI=1S/C12H9ClO2/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-8,14H CH$LINK: CAS 21567-18-0 CH$LINK: INCHIKEY XQMRZWSYBUCVAX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004155; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095479.txt b/BAFG/MSBNK-BAFG-CSL2311095479.txt index fe8ce74e399..54eb7898fb0 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095479.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095479.txt @@ -15,6 +15,7 @@ CH$SMILES: c1cc(ccc1O)Oc2ccc(cc2)Cl CH$IUPAC: InChI=1S/C12H9ClO2/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-8,14H CH$LINK: CAS 21567-18-0 CH$LINK: INCHIKEY XQMRZWSYBUCVAX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004155; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109548.txt b/BAFG/MSBNK-BAFG-CSL231109548.txt index 7bd270ef09f..a2cb7d7028a 100644 --- a/BAFG/MSBNK-BAFG-CSL231109548.txt +++ b/BAFG/MSBNK-BAFG-CSL231109548.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCC[N+](C)(C)CCCCCCCC CH$IUPAC: InChI=1S/C20H44N/c1-5-7-9-11-13-14-16-18-20-21(3,4)19-17-15-12-10-8-6-2/h5-20H2,1-4H3/q+1 CH$LINK: CAS 105169-78-6 CH$LINK: INCHIKEY JVCWUSHFUPUBHQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095480.txt b/BAFG/MSBNK-BAFG-CSL2311095480.txt index 3e07fc7eb94..1d31bc7c1ef 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095480.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095480.txt @@ -15,6 +15,7 @@ CH$SMILES: CNC(=O)Oc1cccc2ccccc12 CH$IUPAC: InChI=1S/C12H11NO2/c1-13-12(14)15-11-8-4-6-9-5-2-3-7-10(9)11/h2-8H,1H3,(H,13,14) CH$LINK: CAS 63-25-2 CH$LINK: INCHIKEY CVXBEEMKQHEXEN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000023; Organic compounds; Benzenoids; Naphthalenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095481.txt b/BAFG/MSBNK-BAFG-CSL2311095481.txt index b05ca683e9b..6286affd95c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095481.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095481.txt @@ -15,6 +15,7 @@ CH$SMILES: CNC(=O)Oc1cccc2ccccc12 CH$IUPAC: InChI=1S/C12H11NO2/c1-13-12(14)15-11-8-4-6-9-5-2-3-7-10(9)11/h2-8H,1H3,(H,13,14) CH$LINK: CAS 63-25-2 CH$LINK: INCHIKEY CVXBEEMKQHEXEN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000023; Organic compounds; Benzenoids; Naphthalenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095482.txt b/BAFG/MSBNK-BAFG-CSL2311095482.txt index 5d606b75ff9..ae18f547260 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095482.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095482.txt @@ -15,6 +15,7 @@ CH$SMILES: CNC(=O)Oc1cccc2ccccc12 CH$IUPAC: InChI=1S/C12H11NO2/c1-13-12(14)15-11-8-4-6-9-5-2-3-7-10(9)11/h2-8H,1H3,(H,13,14) CH$LINK: CAS 63-25-2 CH$LINK: INCHIKEY CVXBEEMKQHEXEN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000023; Organic compounds; Benzenoids; Naphthalenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095483.txt b/BAFG/MSBNK-BAFG-CSL2311095483.txt index 1a073b24add..60ae1919287 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095483.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095483.txt @@ -15,6 +15,7 @@ CH$SMILES: CNC(=O)Oc1cccc2ccccc12 CH$IUPAC: InChI=1S/C12H11NO2/c1-13-12(14)15-11-8-4-6-9-5-2-3-7-10(9)11/h2-8H,1H3,(H,13,14) CH$LINK: CAS 63-25-2 CH$LINK: INCHIKEY CVXBEEMKQHEXEN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000023; Organic compounds; Benzenoids; Naphthalenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095484.txt b/BAFG/MSBNK-BAFG-CSL2311095484.txt index 0a1a5b6ce24..46bb873c062 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095484.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095484.txt @@ -15,6 +15,7 @@ CH$SMILES: CNC(=O)Oc1cccc2ccccc12 CH$IUPAC: InChI=1S/C12H11NO2/c1-13-12(14)15-11-8-4-6-9-5-2-3-7-10(9)11/h2-8H,1H3,(H,13,14) CH$LINK: CAS 63-25-2 CH$LINK: INCHIKEY CVXBEEMKQHEXEN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000023; Organic compounds; Benzenoids; Naphthalenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095485.txt b/BAFG/MSBNK-BAFG-CSL2311095485.txt index a21818a46c4..862918f6269 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095485.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095485.txt @@ -15,6 +15,7 @@ CH$SMILES: CNC(=O)Oc1cccc2ccccc12 CH$IUPAC: InChI=1S/C12H11NO2/c1-13-12(14)15-11-8-4-6-9-5-2-3-7-10(9)11/h2-8H,1H3,(H,13,14) CH$LINK: CAS 63-25-2 CH$LINK: INCHIKEY CVXBEEMKQHEXEN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000023; Organic compounds; Benzenoids; Naphthalenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095486.txt b/BAFG/MSBNK-BAFG-CSL2311095486.txt index 5c483930f9e..a7e2801d05c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095486.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095486.txt @@ -15,6 +15,7 @@ CH$SMILES: CNC(=O)Oc1cccc2ccccc12 CH$IUPAC: InChI=1S/C12H11NO2/c1-13-12(14)15-11-8-4-6-9-5-2-3-7-10(9)11/h2-8H,1H3,(H,13,14) CH$LINK: CAS 63-25-2 CH$LINK: INCHIKEY CVXBEEMKQHEXEN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000023; Organic compounds; Benzenoids; Naphthalenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095487.txt b/BAFG/MSBNK-BAFG-CSL2311095487.txt index c751b74218b..253ed39c946 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095487.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095487.txt @@ -15,6 +15,7 @@ CH$SMILES: CNC(=O)Oc1cccc2ccccc12 CH$IUPAC: InChI=1S/C12H11NO2/c1-13-12(14)15-11-8-4-6-9-5-2-3-7-10(9)11/h2-8H,1H3,(H,13,14) CH$LINK: CAS 63-25-2 CH$LINK: INCHIKEY CVXBEEMKQHEXEN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000023; Organic compounds; Benzenoids; Naphthalenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095488.txt b/BAFG/MSBNK-BAFG-CSL2311095488.txt index bd29ffd303f..a9c5e74fb19 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095488.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095488.txt @@ -15,6 +15,7 @@ CH$SMILES: CNC(=O)Oc1cccc2ccccc12 CH$IUPAC: InChI=1S/C12H11NO2/c1-13-12(14)15-11-8-4-6-9-5-2-3-7-10(9)11/h2-8H,1H3,(H,13,14) CH$LINK: CAS 63-25-2 CH$LINK: INCHIKEY CVXBEEMKQHEXEN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000023; Organic compounds; Benzenoids; Naphthalenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095489.txt b/BAFG/MSBNK-BAFG-CSL2311095489.txt index 23e368baec6..c70a4590413 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095489.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095489.txt @@ -15,6 +15,7 @@ CH$SMILES: CNC(=O)Oc1cccc2ccccc12 CH$IUPAC: InChI=1S/C12H11NO2/c1-13-12(14)15-11-8-4-6-9-5-2-3-7-10(9)11/h2-8H,1H3,(H,13,14) CH$LINK: CAS 63-25-2 CH$LINK: INCHIKEY CVXBEEMKQHEXEN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000023; Organic compounds; Benzenoids; Naphthalenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109549.txt b/BAFG/MSBNK-BAFG-CSL231109549.txt index 886d014bcd1..76cbb4ab70f 100644 --- a/BAFG/MSBNK-BAFG-CSL231109549.txt +++ b/BAFG/MSBNK-BAFG-CSL231109549.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCC[N+](C)(C)CCCCCCCC CH$IUPAC: InChI=1S/C20H44N/c1-5-7-9-11-13-14-16-18-20-21(3,4)19-17-15-12-10-8-6-2/h5-20H2,1-4H3/q+1 CH$LINK: CAS 105169-78-6 CH$LINK: INCHIKEY JVCWUSHFUPUBHQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095490.txt b/BAFG/MSBNK-BAFG-CSL2311095490.txt index 202f1713b72..837beeb757c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095490.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095490.txt @@ -15,6 +15,7 @@ CH$SMILES: CNC(=O)Oc1cccc2ccccc12 CH$IUPAC: InChI=1S/C12H11NO2/c1-13-12(14)15-11-8-4-6-9-5-2-3-7-10(9)11/h2-8H,1H3,(H,13,14) CH$LINK: CAS 63-25-2 CH$LINK: INCHIKEY CVXBEEMKQHEXEN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000023; Organic compounds; Benzenoids; Naphthalenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095491.txt b/BAFG/MSBNK-BAFG-CSL2311095491.txt index 5099968dddb..aa4f85e0679 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095491.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095491.txt @@ -15,6 +15,7 @@ CH$SMILES: CNC(=O)Oc1cccc2ccccc12 CH$IUPAC: InChI=1S/C12H11NO2/c1-13-12(14)15-11-8-4-6-9-5-2-3-7-10(9)11/h2-8H,1H3,(H,13,14) CH$LINK: CAS 63-25-2 CH$LINK: INCHIKEY CVXBEEMKQHEXEN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000023; Organic compounds; Benzenoids; Naphthalenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095492.txt b/BAFG/MSBNK-BAFG-CSL2311095492.txt index 8829bf6a080..8fdf0ad9ba1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095492.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095492.txt @@ -15,6 +15,7 @@ CH$SMILES: CNC(=O)Oc1cccc2ccccc12 CH$IUPAC: InChI=1S/C12H11NO2/c1-13-12(14)15-11-8-4-6-9-5-2-3-7-10(9)11/h2-8H,1H3,(H,13,14) CH$LINK: CAS 63-25-2 CH$LINK: INCHIKEY CVXBEEMKQHEXEN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000023; Organic compounds; Benzenoids; Naphthalenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095493.txt b/BAFG/MSBNK-BAFG-CSL2311095493.txt index f011dae6ebe..6a97126ef00 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095493.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095493.txt @@ -15,6 +15,7 @@ CH$SMILES: CNC(=O)Oc1cccc2ccccc12 CH$IUPAC: InChI=1S/C12H11NO2/c1-13-12(14)15-11-8-4-6-9-5-2-3-7-10(9)11/h2-8H,1H3,(H,13,14) CH$LINK: CAS 63-25-2 CH$LINK: INCHIKEY CVXBEEMKQHEXEN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000023; Organic compounds; Benzenoids; Naphthalenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095494.txt b/BAFG/MSBNK-BAFG-CSL2311095494.txt index 03ec433fb2b..f15c63e0067 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095494.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095494.txt @@ -15,6 +15,7 @@ CH$SMILES: CNC(=O)Oc1cccc2ccccc12 CH$IUPAC: InChI=1S/C12H11NO2/c1-13-12(14)15-11-8-4-6-9-5-2-3-7-10(9)11/h2-8H,1H3,(H,13,14) CH$LINK: CAS 63-25-2 CH$LINK: INCHIKEY CVXBEEMKQHEXEN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000023; Organic compounds; Benzenoids; Naphthalenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095495.txt b/BAFG/MSBNK-BAFG-CSL2311095495.txt index 36d282eea45..1b7af617d4f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095495.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095495.txt @@ -15,6 +15,7 @@ CH$SMILES: CNC(=O)Oc1cccc2ccccc12 CH$IUPAC: InChI=1S/C12H11NO2/c1-13-12(14)15-11-8-4-6-9-5-2-3-7-10(9)11/h2-8H,1H3,(H,13,14) CH$LINK: CAS 63-25-2 CH$LINK: INCHIKEY CVXBEEMKQHEXEN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000023; Organic compounds; Benzenoids; Naphthalenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095496.txt b/BAFG/MSBNK-BAFG-CSL2311095496.txt index c6cb0c96bf8..fd7f89a4e5f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095496.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095496.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)Nc1ccc(O)c(O)c1 CH$IUPAC: InChI=1S/C8H9NO3/c1-5(10)9-6-2-3-7(11)8(12)4-6/h2-4,11-12H,1H3,(H,9,10) CH$LINK: CAS 37519-14-5 CH$LINK: INCHIKEY IPFBMHOMTSBTSU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095497.txt b/BAFG/MSBNK-BAFG-CSL2311095497.txt index 4fcebf9fa62..cd5366c0ba8 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095497.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095497.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)Nc1ccc(O)c(O)c1 CH$IUPAC: InChI=1S/C8H9NO3/c1-5(10)9-6-2-3-7(11)8(12)4-6/h2-4,11-12H,1H3,(H,9,10) CH$LINK: CAS 37519-14-5 CH$LINK: INCHIKEY IPFBMHOMTSBTSU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095498.txt b/BAFG/MSBNK-BAFG-CSL2311095498.txt index 71e2cf4c4df..2589039c3b6 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095498.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095498.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)Nc1ccc(O)c(O)c1 CH$IUPAC: InChI=1S/C8H9NO3/c1-5(10)9-6-2-3-7(11)8(12)4-6/h2-4,11-12H,1H3,(H,9,10) CH$LINK: CAS 37519-14-5 CH$LINK: INCHIKEY IPFBMHOMTSBTSU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095499.txt b/BAFG/MSBNK-BAFG-CSL2311095499.txt index a13f5c729af..ee286bb7653 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095499.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095499.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)Nc1ccc(O)c(O)c1 CH$IUPAC: InChI=1S/C8H9NO3/c1-5(10)9-6-2-3-7(11)8(12)4-6/h2-4,11-12H,1H3,(H,9,10) CH$LINK: CAS 37519-14-5 CH$LINK: INCHIKEY IPFBMHOMTSBTSU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23110955.txt b/BAFG/MSBNK-BAFG-CSL23110955.txt index ed31f38ac6c..ce1418acaae 100644 --- a/BAFG/MSBNK-BAFG-CSL23110955.txt +++ b/BAFG/MSBNK-BAFG-CSL23110955.txt @@ -13,6 +13,7 @@ CH$EXACT_MASS: 254.1903 CH$SMILES: CC(c1ccccc1)C(c2ccccc2)[N+](C)(C)C CH$IUPAC: InChI=1S/C18H24N/c1-15(16-11-7-5-8-12-16)18(19(2,3)4)17-13-9-6-10-14-17/h5-15,18H,1-4H3/q+1 CH$LINK: INCHIKEY UAMJPHUIMPFLOK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000253; Organic compounds; Phenylpropanoids and polyketides; Stilbenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109550.txt b/BAFG/MSBNK-BAFG-CSL231109550.txt index 3eee6392098..b73b73884d8 100644 --- a/BAFG/MSBNK-BAFG-CSL231109550.txt +++ b/BAFG/MSBNK-BAFG-CSL231109550.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCC[N+](C)(C)CCCCCCCC CH$IUPAC: InChI=1S/C20H44N/c1-5-7-9-11-13-14-16-18-20-21(3,4)19-17-15-12-10-8-6-2/h5-20H2,1-4H3/q+1 CH$LINK: CAS 105169-78-6 CH$LINK: INCHIKEY JVCWUSHFUPUBHQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095500.txt b/BAFG/MSBNK-BAFG-CSL2311095500.txt index ede53f36073..665b0bcafb5 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095500.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095500.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)Nc1ccc(O)c(O)c1 CH$IUPAC: InChI=1S/C8H9NO3/c1-5(10)9-6-2-3-7(11)8(12)4-6/h2-4,11-12H,1H3,(H,9,10) CH$LINK: CAS 37519-14-5 CH$LINK: INCHIKEY IPFBMHOMTSBTSU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095501.txt b/BAFG/MSBNK-BAFG-CSL2311095501.txt index 330cec6dfc7..e5188b308d7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095501.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095501.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)Nc1ccc(O)c(O)c1 CH$IUPAC: InChI=1S/C8H9NO3/c1-5(10)9-6-2-3-7(11)8(12)4-6/h2-4,11-12H,1H3,(H,9,10) CH$LINK: CAS 37519-14-5 CH$LINK: INCHIKEY IPFBMHOMTSBTSU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095502.txt b/BAFG/MSBNK-BAFG-CSL2311095502.txt index a20e4039996..578dd871859 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095502.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095502.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)Nc1ccc(O)c(O)c1 CH$IUPAC: InChI=1S/C8H9NO3/c1-5(10)9-6-2-3-7(11)8(12)4-6/h2-4,11-12H,1H3,(H,9,10) CH$LINK: CAS 37519-14-5 CH$LINK: INCHIKEY IPFBMHOMTSBTSU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095503.txt b/BAFG/MSBNK-BAFG-CSL2311095503.txt index b524ba9d4bf..0eeb4da0fb9 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095503.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095503.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)Nc1ccc(O)c(O)c1 CH$IUPAC: InChI=1S/C8H9NO3/c1-5(10)9-6-2-3-7(11)8(12)4-6/h2-4,11-12H,1H3,(H,9,10) CH$LINK: CAS 37519-14-5 CH$LINK: INCHIKEY IPFBMHOMTSBTSU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095504.txt b/BAFG/MSBNK-BAFG-CSL2311095504.txt index 90e8e31e1fc..a37f0ca2eb8 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095504.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095504.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)Nc1ccc(O)c(O)c1 CH$IUPAC: InChI=1S/C8H9NO3/c1-5(10)9-6-2-3-7(11)8(12)4-6/h2-4,11-12H,1H3,(H,9,10) CH$LINK: CAS 37519-14-5 CH$LINK: INCHIKEY IPFBMHOMTSBTSU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095505.txt b/BAFG/MSBNK-BAFG-CSL2311095505.txt index 12b36f1292a..016ba55bee0 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095505.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095505.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)Nc1ccc(O)c(O)c1 CH$IUPAC: InChI=1S/C8H9NO3/c1-5(10)9-6-2-3-7(11)8(12)4-6/h2-4,11-12H,1H3,(H,9,10) CH$LINK: CAS 37519-14-5 CH$LINK: INCHIKEY IPFBMHOMTSBTSU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095506.txt b/BAFG/MSBNK-BAFG-CSL2311095506.txt index 75c8669c228..309999780ee 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095506.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095506.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)Nc1ccc(O)c(O)c1 CH$IUPAC: InChI=1S/C8H9NO3/c1-5(10)9-6-2-3-7(11)8(12)4-6/h2-4,11-12H,1H3,(H,9,10) CH$LINK: CAS 37519-14-5 CH$LINK: INCHIKEY IPFBMHOMTSBTSU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095507.txt b/BAFG/MSBNK-BAFG-CSL2311095507.txt index c1caf4075c5..e9daddce8fb 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095507.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095507.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)Nc1ccc(O)c(O)c1 CH$IUPAC: InChI=1S/C8H9NO3/c1-5(10)9-6-2-3-7(11)8(12)4-6/h2-4,11-12H,1H3,(H,9,10) CH$LINK: CAS 37519-14-5 CH$LINK: INCHIKEY IPFBMHOMTSBTSU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095508.txt b/BAFG/MSBNK-BAFG-CSL2311095508.txt index e9b2a19283c..72fe120a68c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095508.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095508.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)Nc1ccc(O)c(O)c1 CH$IUPAC: InChI=1S/C8H9NO3/c1-5(10)9-6-2-3-7(11)8(12)4-6/h2-4,11-12H,1H3,(H,9,10) CH$LINK: CAS 37519-14-5 CH$LINK: INCHIKEY IPFBMHOMTSBTSU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095509.txt b/BAFG/MSBNK-BAFG-CSL2311095509.txt index 3e83082cbef..06823f22a11 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095509.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095509.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)Nc1ccc(O)c(O)c1 CH$IUPAC: InChI=1S/C8H9NO3/c1-5(10)9-6-2-3-7(11)8(12)4-6/h2-4,11-12H,1H3,(H,9,10) CH$LINK: CAS 37519-14-5 CH$LINK: INCHIKEY IPFBMHOMTSBTSU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109551.txt b/BAFG/MSBNK-BAFG-CSL231109551.txt index 24151c27721..1796672728d 100644 --- a/BAFG/MSBNK-BAFG-CSL231109551.txt +++ b/BAFG/MSBNK-BAFG-CSL231109551.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCC[N+](C)(C)CCCCCCCC CH$IUPAC: InChI=1S/C20H44N/c1-5-7-9-11-13-14-16-18-20-21(3,4)19-17-15-12-10-8-6-2/h5-20H2,1-4H3/q+1 CH$LINK: CAS 105169-78-6 CH$LINK: INCHIKEY JVCWUSHFUPUBHQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095510.txt b/BAFG/MSBNK-BAFG-CSL2311095510.txt index 26e8d81d04a..892ebd5dce5 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095510.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095510.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)Nc1ccc(O)c(O)c1 CH$IUPAC: InChI=1S/C8H9NO3/c1-5(10)9-6-2-3-7(11)8(12)4-6/h2-4,11-12H,1H3,(H,9,10) CH$LINK: CAS 37519-14-5 CH$LINK: INCHIKEY IPFBMHOMTSBTSU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095511.txt b/BAFG/MSBNK-BAFG-CSL2311095511.txt index f14c1346d5d..5b587636221 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095511.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095511.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)Nc1ccc(O)c(O)c1 CH$IUPAC: InChI=1S/C8H9NO3/c1-5(10)9-6-2-3-7(11)8(12)4-6/h2-4,11-12H,1H3,(H,9,10) CH$LINK: CAS 37519-14-5 CH$LINK: INCHIKEY IPFBMHOMTSBTSU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095512.txt b/BAFG/MSBNK-BAFG-CSL2311095512.txt index 30ec3c54baa..87463319892 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095512.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095512.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC2=C(C(=C1)Cl)SC=C2COC(CN3C=CN=C3)C4=C(C=C(C=C4)Cl)Cl CH$IUPAC: InChI=1S/C20H15Cl3N2OS/c21-14-4-5-16(18(23)8-14)19(9-25-7-6-24-12-25)26-10-13-11-27-20-15(13)2-1-3-17(20)22/h1-8,11-12,19H,9-10H2 CH$LINK: CAS 99592-32-2 CH$LINK: INCHIKEY JLGKQTAYUIMGRK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004293; Organic compounds; Organoheterocyclic compounds; Benzothiophenes; 1-benzothiophenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095513.txt b/BAFG/MSBNK-BAFG-CSL2311095513.txt index c405741a549..f9133a30c1d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095513.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095513.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC2=C(C(=C1)Cl)SC=C2COC(CN3C=CN=C3)C4=C(C=C(C=C4)Cl)Cl CH$IUPAC: InChI=1S/C20H15Cl3N2OS/c21-14-4-5-16(18(23)8-14)19(9-25-7-6-24-12-25)26-10-13-11-27-20-15(13)2-1-3-17(20)22/h1-8,11-12,19H,9-10H2 CH$LINK: CAS 99592-32-2 CH$LINK: INCHIKEY JLGKQTAYUIMGRK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004293; Organic compounds; Organoheterocyclic compounds; Benzothiophenes; 1-benzothiophenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095514.txt b/BAFG/MSBNK-BAFG-CSL2311095514.txt index e47428fd153..4d133c324c0 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095514.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095514.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC2=C(C(=C1)Cl)SC=C2COC(CN3C=CN=C3)C4=C(C=C(C=C4)Cl)Cl CH$IUPAC: InChI=1S/C20H15Cl3N2OS/c21-14-4-5-16(18(23)8-14)19(9-25-7-6-24-12-25)26-10-13-11-27-20-15(13)2-1-3-17(20)22/h1-8,11-12,19H,9-10H2 CH$LINK: CAS 99592-32-2 CH$LINK: INCHIKEY JLGKQTAYUIMGRK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004293; Organic compounds; Organoheterocyclic compounds; Benzothiophenes; 1-benzothiophenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095515.txt b/BAFG/MSBNK-BAFG-CSL2311095515.txt index e0636bf7594..a6f0e5060a5 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095515.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095515.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC2=C(C(=C1)Cl)SC=C2COC(CN3C=CN=C3)C4=C(C=C(C=C4)Cl)Cl CH$IUPAC: InChI=1S/C20H15Cl3N2OS/c21-14-4-5-16(18(23)8-14)19(9-25-7-6-24-12-25)26-10-13-11-27-20-15(13)2-1-3-17(20)22/h1-8,11-12,19H,9-10H2 CH$LINK: CAS 99592-32-2 CH$LINK: INCHIKEY JLGKQTAYUIMGRK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004293; Organic compounds; Organoheterocyclic compounds; Benzothiophenes; 1-benzothiophenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095516.txt b/BAFG/MSBNK-BAFG-CSL2311095516.txt index cfeb9e5936d..f291ea1089d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095516.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095516.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC2=C(C(=C1)Cl)SC=C2COC(CN3C=CN=C3)C4=C(C=C(C=C4)Cl)Cl CH$IUPAC: InChI=1S/C20H15Cl3N2OS/c21-14-4-5-16(18(23)8-14)19(9-25-7-6-24-12-25)26-10-13-11-27-20-15(13)2-1-3-17(20)22/h1-8,11-12,19H,9-10H2 CH$LINK: CAS 99592-32-2 CH$LINK: INCHIKEY JLGKQTAYUIMGRK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004293; Organic compounds; Organoheterocyclic compounds; Benzothiophenes; 1-benzothiophenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095517.txt b/BAFG/MSBNK-BAFG-CSL2311095517.txt index bb9dd711edc..c595c72560c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095517.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095517.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC2=C(C(=C1)Cl)SC=C2COC(CN3C=CN=C3)C4=C(C=C(C=C4)Cl)Cl CH$IUPAC: InChI=1S/C20H15Cl3N2OS/c21-14-4-5-16(18(23)8-14)19(9-25-7-6-24-12-25)26-10-13-11-27-20-15(13)2-1-3-17(20)22/h1-8,11-12,19H,9-10H2 CH$LINK: CAS 99592-32-2 CH$LINK: INCHIKEY JLGKQTAYUIMGRK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004293; Organic compounds; Organoheterocyclic compounds; Benzothiophenes; 1-benzothiophenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095518.txt b/BAFG/MSBNK-BAFG-CSL2311095518.txt index 710dc70d2c3..313be11e127 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095518.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095518.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC2=C(C(=C1)Cl)SC=C2COC(CN3C=CN=C3)C4=C(C=C(C=C4)Cl)Cl CH$IUPAC: InChI=1S/C20H15Cl3N2OS/c21-14-4-5-16(18(23)8-14)19(9-25-7-6-24-12-25)26-10-13-11-27-20-15(13)2-1-3-17(20)22/h1-8,11-12,19H,9-10H2 CH$LINK: CAS 99592-32-2 CH$LINK: INCHIKEY JLGKQTAYUIMGRK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004293; Organic compounds; Organoheterocyclic compounds; Benzothiophenes; 1-benzothiophenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095519.txt b/BAFG/MSBNK-BAFG-CSL2311095519.txt index 12aca638d00..9776286c761 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095519.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095519.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC2=C(C(=C1)Cl)SC=C2COC(CN3C=CN=C3)C4=C(C=C(C=C4)Cl)Cl CH$IUPAC: InChI=1S/C20H15Cl3N2OS/c21-14-4-5-16(18(23)8-14)19(9-25-7-6-24-12-25)26-10-13-11-27-20-15(13)2-1-3-17(20)22/h1-8,11-12,19H,9-10H2 CH$LINK: CAS 99592-32-2 CH$LINK: INCHIKEY JLGKQTAYUIMGRK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004293; Organic compounds; Organoheterocyclic compounds; Benzothiophenes; 1-benzothiophenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109552.txt b/BAFG/MSBNK-BAFG-CSL231109552.txt index 7eab8f6c87a..2fbb015d3c7 100644 --- a/BAFG/MSBNK-BAFG-CSL231109552.txt +++ b/BAFG/MSBNK-BAFG-CSL231109552.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCC[N+](C)(C)CCCCCCCC CH$IUPAC: InChI=1S/C20H44N/c1-5-7-9-11-13-14-16-18-20-21(3,4)19-17-15-12-10-8-6-2/h5-20H2,1-4H3/q+1 CH$LINK: CAS 105169-78-6 CH$LINK: INCHIKEY JVCWUSHFUPUBHQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095520.txt b/BAFG/MSBNK-BAFG-CSL2311095520.txt index 1f33cd2ee3b..0aefb72e0b0 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095520.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095520.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC2=C(C(=C1)Cl)SC=C2COC(CN3C=CN=C3)C4=C(C=C(C=C4)Cl)Cl CH$IUPAC: InChI=1S/C20H15Cl3N2OS/c21-14-4-5-16(18(23)8-14)19(9-25-7-6-24-12-25)26-10-13-11-27-20-15(13)2-1-3-17(20)22/h1-8,11-12,19H,9-10H2 CH$LINK: CAS 99592-32-2 CH$LINK: INCHIKEY JLGKQTAYUIMGRK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004293; Organic compounds; Organoheterocyclic compounds; Benzothiophenes; 1-benzothiophenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095521.txt b/BAFG/MSBNK-BAFG-CSL2311095521.txt index 1885e3a630a..9a307b4dccb 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095521.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095521.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC2=C(C(=C1)Cl)SC=C2COC(CN3C=CN=C3)C4=C(C=C(C=C4)Cl)Cl CH$IUPAC: InChI=1S/C20H15Cl3N2OS/c21-14-4-5-16(18(23)8-14)19(9-25-7-6-24-12-25)26-10-13-11-27-20-15(13)2-1-3-17(20)22/h1-8,11-12,19H,9-10H2 CH$LINK: CAS 99592-32-2 CH$LINK: INCHIKEY JLGKQTAYUIMGRK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004293; Organic compounds; Organoheterocyclic compounds; Benzothiophenes; 1-benzothiophenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095522.txt b/BAFG/MSBNK-BAFG-CSL2311095522.txt index ae90aa1b6f5..3f830698b89 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095522.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095522.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC2=C(C(=C1)Cl)SC=C2COC(CN3C=CN=C3)C4=C(C=C(C=C4)Cl)Cl CH$IUPAC: InChI=1S/C20H15Cl3N2OS/c21-14-4-5-16(18(23)8-14)19(9-25-7-6-24-12-25)26-10-13-11-27-20-15(13)2-1-3-17(20)22/h1-8,11-12,19H,9-10H2 CH$LINK: CAS 99592-32-2 CH$LINK: INCHIKEY JLGKQTAYUIMGRK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004293; Organic compounds; Organoheterocyclic compounds; Benzothiophenes; 1-benzothiophenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095523.txt b/BAFG/MSBNK-BAFG-CSL2311095523.txt index ed30c3f4fb4..2d01188ee92 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095523.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095523.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC2=C(C(=C1)Cl)SC=C2COC(CN3C=CN=C3)C4=C(C=C(C=C4)Cl)Cl CH$IUPAC: InChI=1S/C20H15Cl3N2OS/c21-14-4-5-16(18(23)8-14)19(9-25-7-6-24-12-25)26-10-13-11-27-20-15(13)2-1-3-17(20)22/h1-8,11-12,19H,9-10H2 CH$LINK: CAS 99592-32-2 CH$LINK: INCHIKEY JLGKQTAYUIMGRK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004293; Organic compounds; Organoheterocyclic compounds; Benzothiophenes; 1-benzothiophenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095524.txt b/BAFG/MSBNK-BAFG-CSL2311095524.txt index 92f8182b493..a4db479e689 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095524.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095524.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC2=C(C(=C1)Cl)SC=C2COC(CN3C=CN=C3)C4=C(C=C(C=C4)Cl)Cl CH$IUPAC: InChI=1S/C20H15Cl3N2OS/c21-14-4-5-16(18(23)8-14)19(9-25-7-6-24-12-25)26-10-13-11-27-20-15(13)2-1-3-17(20)22/h1-8,11-12,19H,9-10H2 CH$LINK: CAS 99592-32-2 CH$LINK: INCHIKEY JLGKQTAYUIMGRK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004293; Organic compounds; Organoheterocyclic compounds; Benzothiophenes; 1-benzothiophenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095525.txt b/BAFG/MSBNK-BAFG-CSL2311095525.txt index fea67047eee..89710dacd9e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095525.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095525.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC2=C(C(=C1)Cl)SC=C2COC(CN3C=CN=C3)C4=C(C=C(C=C4)Cl)Cl CH$IUPAC: InChI=1S/C20H15Cl3N2OS/c21-14-4-5-16(18(23)8-14)19(9-25-7-6-24-12-25)26-10-13-11-27-20-15(13)2-1-3-17(20)22/h1-8,11-12,19H,9-10H2 CH$LINK: CAS 99592-32-2 CH$LINK: INCHIKEY JLGKQTAYUIMGRK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004293; Organic compounds; Organoheterocyclic compounds; Benzothiophenes; 1-benzothiophenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095526.txt b/BAFG/MSBNK-BAFG-CSL2311095526.txt index dbc0348ec0a..e6cd6c62eb2 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095526.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095526.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC2=C(C(=C1)Cl)SC=C2COC(CN3C=CN=C3)C4=C(C=C(C=C4)Cl)Cl CH$IUPAC: InChI=1S/C20H15Cl3N2OS/c21-14-4-5-16(18(23)8-14)19(9-25-7-6-24-12-25)26-10-13-11-27-20-15(13)2-1-3-17(20)22/h1-8,11-12,19H,9-10H2 CH$LINK: CAS 99592-32-2 CH$LINK: INCHIKEY JLGKQTAYUIMGRK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004293; Organic compounds; Organoheterocyclic compounds; Benzothiophenes; 1-benzothiophenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095527.txt b/BAFG/MSBNK-BAFG-CSL2311095527.txt index 8b97196d77a..1fb8e621902 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095527.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095527.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC2=C(C(=C1)Cl)SC=C2COC(CN3C=CN=C3)C4=C(C=C(C=C4)Cl)Cl CH$IUPAC: InChI=1S/C20H15Cl3N2OS/c21-14-4-5-16(18(23)8-14)19(9-25-7-6-24-12-25)26-10-13-11-27-20-15(13)2-1-3-17(20)22/h1-8,11-12,19H,9-10H2 CH$LINK: CAS 99592-32-2 CH$LINK: INCHIKEY JLGKQTAYUIMGRK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004293; Organic compounds; Organoheterocyclic compounds; Benzothiophenes; 1-benzothiophenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095528.txt b/BAFG/MSBNK-BAFG-CSL2311095528.txt index 7fe95e4b169..b6076f3e9c1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095528.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095528.txt @@ -15,6 +15,7 @@ CH$SMILES: NC(=O)c1ccccc1 CH$IUPAC: InChI=1S/C7H7NO/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H2,8,9) CH$LINK: CAS 55-21-0 CH$LINK: INCHIKEY KXDAEFPNCMNJSK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095529.txt b/BAFG/MSBNK-BAFG-CSL2311095529.txt index 348b9ddd757..71cc04920b5 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095529.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095529.txt @@ -15,6 +15,7 @@ CH$SMILES: NC(=O)c1ccccc1 CH$IUPAC: InChI=1S/C7H7NO/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H2,8,9) CH$LINK: CAS 55-21-0 CH$LINK: INCHIKEY KXDAEFPNCMNJSK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109553.txt b/BAFG/MSBNK-BAFG-CSL231109553.txt index 56741e755d1..3095769a5bc 100644 --- a/BAFG/MSBNK-BAFG-CSL231109553.txt +++ b/BAFG/MSBNK-BAFG-CSL231109553.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCCCC[N+](C)(C)C CH$IUPAC: InChI=1S/C19H42N/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4/h5-19H2,1-4H3/q+1 CH$LINK: CAS 6899-10-1 CH$LINK: INCHIKEY RLGQACBPNDBWTB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095530.txt b/BAFG/MSBNK-BAFG-CSL2311095530.txt index d1e671db4e2..70fcee8d152 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095530.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095530.txt @@ -15,6 +15,7 @@ CH$SMILES: NC(=O)c1ccccc1 CH$IUPAC: InChI=1S/C7H7NO/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H2,8,9) CH$LINK: CAS 55-21-0 CH$LINK: INCHIKEY KXDAEFPNCMNJSK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095531.txt b/BAFG/MSBNK-BAFG-CSL2311095531.txt index cc3871130f8..e99bbab900d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095531.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095531.txt @@ -15,6 +15,7 @@ CH$SMILES: NC(=O)c1ccccc1 CH$IUPAC: InChI=1S/C7H7NO/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H2,8,9) CH$LINK: CAS 55-21-0 CH$LINK: INCHIKEY KXDAEFPNCMNJSK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095532.txt b/BAFG/MSBNK-BAFG-CSL2311095532.txt index 12ef36105d5..4cb4f477aa6 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095532.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095532.txt @@ -15,6 +15,7 @@ CH$SMILES: NC(=O)c1ccccc1 CH$IUPAC: InChI=1S/C7H7NO/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H2,8,9) CH$LINK: CAS 55-21-0 CH$LINK: INCHIKEY KXDAEFPNCMNJSK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095533.txt b/BAFG/MSBNK-BAFG-CSL2311095533.txt index 731bbbc07fa..7efdc50e9ae 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095533.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095533.txt @@ -15,6 +15,7 @@ CH$SMILES: NC(=O)c1ccccc1 CH$IUPAC: InChI=1S/C7H7NO/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H2,8,9) CH$LINK: CAS 55-21-0 CH$LINK: INCHIKEY KXDAEFPNCMNJSK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095534.txt b/BAFG/MSBNK-BAFG-CSL2311095534.txt index 60b4bf782ff..52958132b01 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095534.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095534.txt @@ -15,6 +15,7 @@ CH$SMILES: NC(=O)c1ccccc1 CH$IUPAC: InChI=1S/C7H7NO/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H2,8,9) CH$LINK: CAS 55-21-0 CH$LINK: INCHIKEY KXDAEFPNCMNJSK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095535.txt b/BAFG/MSBNK-BAFG-CSL2311095535.txt index 8da3e4f426f..46b4a5d99c8 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095535.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095535.txt @@ -15,6 +15,7 @@ CH$SMILES: NC(=O)c1ccccc1 CH$IUPAC: InChI=1S/C7H7NO/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H2,8,9) CH$LINK: CAS 55-21-0 CH$LINK: INCHIKEY KXDAEFPNCMNJSK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095536.txt b/BAFG/MSBNK-BAFG-CSL2311095536.txt index f3fbbc7790d..9f20210f2c6 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095536.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095536.txt @@ -15,6 +15,7 @@ CH$SMILES: NC(=O)c1ccccc1 CH$IUPAC: InChI=1S/C7H7NO/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H2,8,9) CH$LINK: CAS 55-21-0 CH$LINK: INCHIKEY KXDAEFPNCMNJSK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095537.txt b/BAFG/MSBNK-BAFG-CSL2311095537.txt index 834a131ce34..308560937b4 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095537.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095537.txt @@ -15,6 +15,7 @@ CH$SMILES: NC(=O)c1ccccc1 CH$IUPAC: InChI=1S/C7H7NO/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H2,8,9) CH$LINK: CAS 55-21-0 CH$LINK: INCHIKEY KXDAEFPNCMNJSK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095538.txt b/BAFG/MSBNK-BAFG-CSL2311095538.txt index 2336f360e3b..001c4d1998e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095538.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095538.txt @@ -15,6 +15,7 @@ CH$SMILES: NC(=O)c1ccccc1 CH$IUPAC: InChI=1S/C7H7NO/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H2,8,9) CH$LINK: CAS 55-21-0 CH$LINK: INCHIKEY KXDAEFPNCMNJSK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095539.txt b/BAFG/MSBNK-BAFG-CSL2311095539.txt index d229daec884..343a3ecb752 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095539.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095539.txt @@ -15,6 +15,7 @@ CH$SMILES: NC(=O)c1ccccc1 CH$IUPAC: InChI=1S/C7H7NO/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H2,8,9) CH$LINK: CAS 55-21-0 CH$LINK: INCHIKEY KXDAEFPNCMNJSK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109554.txt b/BAFG/MSBNK-BAFG-CSL231109554.txt index 599367325f4..6e17397d15b 100644 --- a/BAFG/MSBNK-BAFG-CSL231109554.txt +++ b/BAFG/MSBNK-BAFG-CSL231109554.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCCCC[N+](C)(C)C CH$IUPAC: InChI=1S/C19H42N/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4/h5-19H2,1-4H3/q+1 CH$LINK: CAS 6899-10-1 CH$LINK: INCHIKEY RLGQACBPNDBWTB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095540.txt b/BAFG/MSBNK-BAFG-CSL2311095540.txt index 97296abc8e2..25456917520 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095540.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095540.txt @@ -15,6 +15,7 @@ CH$SMILES: NC(=O)c1ccccc1 CH$IUPAC: InChI=1S/C7H7NO/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H2,8,9) CH$LINK: CAS 55-21-0 CH$LINK: INCHIKEY KXDAEFPNCMNJSK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095541.txt b/BAFG/MSBNK-BAFG-CSL2311095541.txt index 6cf8166d0b1..9367ccc6295 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095541.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095541.txt @@ -15,6 +15,7 @@ CH$SMILES: NC(=O)c1ccccc1 CH$IUPAC: InChI=1S/C7H7NO/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H2,8,9) CH$LINK: CAS 55-21-0 CH$LINK: INCHIKEY KXDAEFPNCMNJSK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095542.txt b/BAFG/MSBNK-BAFG-CSL2311095542.txt index d88e704faef..d58f18815d6 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095542.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095542.txt @@ -15,6 +15,7 @@ CH$SMILES: NC(=O)c1ccccc1 CH$IUPAC: InChI=1S/C7H7NO/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H2,8,9) CH$LINK: CAS 55-21-0 CH$LINK: INCHIKEY KXDAEFPNCMNJSK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095543.txt b/BAFG/MSBNK-BAFG-CSL2311095543.txt index 956086dfd1f..7d68c45516c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095543.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095543.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)C(C)Oc1ccc(Oc2ncc(cc2Cl)C(F)(F)F)cc1 CH$IUPAC: InChI=1S/C16H13ClF3NO4/c1-9(15(22)23-2)24-11-3-5-12(6-4-11)25-14-13(17)7-10(8-21-14)16(18,19)20/h3-9H,1-2H3 CH$LINK: CAS 69806-40-2 CH$LINK: INCHIKEY MFSWTRQUCLNFOM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004677; Organic compounds; Benzenoids; Benzene and substituted derivatives; 2-phenoxypropionic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095544.txt b/BAFG/MSBNK-BAFG-CSL2311095544.txt index 1395d29969a..cc9735ee0c6 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095544.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095544.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)C(C)Oc1ccc(Oc2ncc(cc2Cl)C(F)(F)F)cc1 CH$IUPAC: InChI=1S/C16H13ClF3NO4/c1-9(15(22)23-2)24-11-3-5-12(6-4-11)25-14-13(17)7-10(8-21-14)16(18,19)20/h3-9H,1-2H3 CH$LINK: CAS 69806-40-2 CH$LINK: INCHIKEY MFSWTRQUCLNFOM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004677; Organic compounds; Benzenoids; Benzene and substituted derivatives; 2-phenoxypropionic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095545.txt b/BAFG/MSBNK-BAFG-CSL2311095545.txt index 66cc5abc767..5956815dd76 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095545.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095545.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)C(C)Oc1ccc(Oc2ncc(cc2Cl)C(F)(F)F)cc1 CH$IUPAC: InChI=1S/C16H13ClF3NO4/c1-9(15(22)23-2)24-11-3-5-12(6-4-11)25-14-13(17)7-10(8-21-14)16(18,19)20/h3-9H,1-2H3 CH$LINK: CAS 69806-40-2 CH$LINK: INCHIKEY MFSWTRQUCLNFOM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004677; Organic compounds; Benzenoids; Benzene and substituted derivatives; 2-phenoxypropionic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095546.txt b/BAFG/MSBNK-BAFG-CSL2311095546.txt index 2887ad6346a..13f2af0741e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095546.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095546.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)C(C)Oc1ccc(Oc2ncc(cc2Cl)C(F)(F)F)cc1 CH$IUPAC: InChI=1S/C16H13ClF3NO4/c1-9(15(22)23-2)24-11-3-5-12(6-4-11)25-14-13(17)7-10(8-21-14)16(18,19)20/h3-9H,1-2H3 CH$LINK: CAS 69806-40-2 CH$LINK: INCHIKEY MFSWTRQUCLNFOM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004677; Organic compounds; Benzenoids; Benzene and substituted derivatives; 2-phenoxypropionic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095547.txt b/BAFG/MSBNK-BAFG-CSL2311095547.txt index 397d351e9b3..b7f6723b7e5 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095547.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095547.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)C(C)Oc1ccc(Oc2ncc(cc2Cl)C(F)(F)F)cc1 CH$IUPAC: InChI=1S/C16H13ClF3NO4/c1-9(15(22)23-2)24-11-3-5-12(6-4-11)25-14-13(17)7-10(8-21-14)16(18,19)20/h3-9H,1-2H3 CH$LINK: CAS 69806-40-2 CH$LINK: INCHIKEY MFSWTRQUCLNFOM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004677; Organic compounds; Benzenoids; Benzene and substituted derivatives; 2-phenoxypropionic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095548.txt b/BAFG/MSBNK-BAFG-CSL2311095548.txt index 3e133fe5a48..d351d473633 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095548.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095548.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)C(C)Oc1ccc(Oc2ncc(cc2Cl)C(F)(F)F)cc1 CH$IUPAC: InChI=1S/C16H13ClF3NO4/c1-9(15(22)23-2)24-11-3-5-12(6-4-11)25-14-13(17)7-10(8-21-14)16(18,19)20/h3-9H,1-2H3 CH$LINK: CAS 69806-40-2 CH$LINK: INCHIKEY MFSWTRQUCLNFOM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004677; Organic compounds; Benzenoids; Benzene and substituted derivatives; 2-phenoxypropionic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095549.txt b/BAFG/MSBNK-BAFG-CSL2311095549.txt index 6a6735afd1d..0b14fad5fe7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095549.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095549.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)C(C)Oc1ccc(Oc2ncc(cc2Cl)C(F)(F)F)cc1 CH$IUPAC: InChI=1S/C16H13ClF3NO4/c1-9(15(22)23-2)24-11-3-5-12(6-4-11)25-14-13(17)7-10(8-21-14)16(18,19)20/h3-9H,1-2H3 CH$LINK: CAS 69806-40-2 CH$LINK: INCHIKEY MFSWTRQUCLNFOM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004677; Organic compounds; Benzenoids; Benzene and substituted derivatives; 2-phenoxypropionic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109555.txt b/BAFG/MSBNK-BAFG-CSL231109555.txt index 572b12abae8..5f75b56e827 100644 --- a/BAFG/MSBNK-BAFG-CSL231109555.txt +++ b/BAFG/MSBNK-BAFG-CSL231109555.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCCCC[N+](C)(C)C CH$IUPAC: InChI=1S/C19H42N/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4/h5-19H2,1-4H3/q+1 CH$LINK: CAS 6899-10-1 CH$LINK: INCHIKEY RLGQACBPNDBWTB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095550.txt b/BAFG/MSBNK-BAFG-CSL2311095550.txt index a55abea8115..d165b461712 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095550.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095550.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)C(C)Oc1ccc(Oc2ncc(cc2Cl)C(F)(F)F)cc1 CH$IUPAC: InChI=1S/C16H13ClF3NO4/c1-9(15(22)23-2)24-11-3-5-12(6-4-11)25-14-13(17)7-10(8-21-14)16(18,19)20/h3-9H,1-2H3 CH$LINK: CAS 69806-40-2 CH$LINK: INCHIKEY MFSWTRQUCLNFOM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004677; Organic compounds; Benzenoids; Benzene and substituted derivatives; 2-phenoxypropionic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095551.txt b/BAFG/MSBNK-BAFG-CSL2311095551.txt index 75f3bc3e673..26e7a1c4e07 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095551.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095551.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)C(C)Oc1ccc(Oc2ncc(cc2Cl)C(F)(F)F)cc1 CH$IUPAC: InChI=1S/C16H13ClF3NO4/c1-9(15(22)23-2)24-11-3-5-12(6-4-11)25-14-13(17)7-10(8-21-14)16(18,19)20/h3-9H,1-2H3 CH$LINK: CAS 69806-40-2 CH$LINK: INCHIKEY MFSWTRQUCLNFOM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004677; Organic compounds; Benzenoids; Benzene and substituted derivatives; 2-phenoxypropionic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095552.txt b/BAFG/MSBNK-BAFG-CSL2311095552.txt index 8a2c9ef2ae7..b1377cf0fe9 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095552.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095552.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)C(C)Oc1ccc(Oc2ncc(cc2Cl)C(F)(F)F)cc1 CH$IUPAC: InChI=1S/C16H13ClF3NO4/c1-9(15(22)23-2)24-11-3-5-12(6-4-11)25-14-13(17)7-10(8-21-14)16(18,19)20/h3-9H,1-2H3 CH$LINK: CAS 69806-40-2 CH$LINK: INCHIKEY MFSWTRQUCLNFOM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004677; Organic compounds; Benzenoids; Benzene and substituted derivatives; 2-phenoxypropionic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095553.txt b/BAFG/MSBNK-BAFG-CSL2311095553.txt index f963eaa1047..e7bed4fac61 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095553.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095553.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)C(C)Oc1ccc(Oc2ncc(cc2Cl)C(F)(F)F)cc1 CH$IUPAC: InChI=1S/C16H13ClF3NO4/c1-9(15(22)23-2)24-11-3-5-12(6-4-11)25-14-13(17)7-10(8-21-14)16(18,19)20/h3-9H,1-2H3 CH$LINK: CAS 69806-40-2 CH$LINK: INCHIKEY MFSWTRQUCLNFOM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004677; Organic compounds; Benzenoids; Benzene and substituted derivatives; 2-phenoxypropionic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095554.txt b/BAFG/MSBNK-BAFG-CSL2311095554.txt index 57ab37f56f6..70332c89f8d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095554.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095554.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)C(C)Oc1ccc(Oc2ncc(cc2Cl)C(F)(F)F)cc1 CH$IUPAC: InChI=1S/C16H13ClF3NO4/c1-9(15(22)23-2)24-11-3-5-12(6-4-11)25-14-13(17)7-10(8-21-14)16(18,19)20/h3-9H,1-2H3 CH$LINK: CAS 69806-40-2 CH$LINK: INCHIKEY MFSWTRQUCLNFOM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004677; Organic compounds; Benzenoids; Benzene and substituted derivatives; 2-phenoxypropionic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095555.txt b/BAFG/MSBNK-BAFG-CSL2311095555.txt index 9cb92462455..b1c706adfc2 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095555.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095555.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1nnc(c(N)n1)c2cccc(Cl)c2Cl CH$IUPAC: InChI=1S/C9H7Cl2N5/c10-5-3-1-2-4(6(5)11)7-8(12)14-9(13)16-15-7/h1-3H,(H4,12,13,14,16) CH$LINK: CAS 84057-84-1 CH$LINK: INCHIKEY PYZRQGJRPPTADH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095556.txt b/BAFG/MSBNK-BAFG-CSL2311095556.txt index 3997b6767eb..d21f9c9965f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095556.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095556.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1nnc(c(N)n1)c2cccc(Cl)c2Cl CH$IUPAC: InChI=1S/C9H7Cl2N5/c10-5-3-1-2-4(6(5)11)7-8(12)14-9(13)16-15-7/h1-3H,(H4,12,13,14,16) CH$LINK: CAS 84057-84-1 CH$LINK: INCHIKEY PYZRQGJRPPTADH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095557.txt b/BAFG/MSBNK-BAFG-CSL2311095557.txt index 20137e9cc48..bb898da2eb1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095557.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095557.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1nnc(c(N)n1)c2cccc(Cl)c2Cl CH$IUPAC: InChI=1S/C9H7Cl2N5/c10-5-3-1-2-4(6(5)11)7-8(12)14-9(13)16-15-7/h1-3H,(H4,12,13,14,16) CH$LINK: CAS 84057-84-1 CH$LINK: INCHIKEY PYZRQGJRPPTADH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095558.txt b/BAFG/MSBNK-BAFG-CSL2311095558.txt index b7651e34f5c..e9e21dafb0f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095558.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095558.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1nnc(c(N)n1)c2cccc(Cl)c2Cl CH$IUPAC: InChI=1S/C9H7Cl2N5/c10-5-3-1-2-4(6(5)11)7-8(12)14-9(13)16-15-7/h1-3H,(H4,12,13,14,16) CH$LINK: CAS 84057-84-1 CH$LINK: INCHIKEY PYZRQGJRPPTADH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095559.txt b/BAFG/MSBNK-BAFG-CSL2311095559.txt index d56f1beaa83..c02262e4fd2 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095559.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095559.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1nnc(c(N)n1)c2cccc(Cl)c2Cl CH$IUPAC: InChI=1S/C9H7Cl2N5/c10-5-3-1-2-4(6(5)11)7-8(12)14-9(13)16-15-7/h1-3H,(H4,12,13,14,16) CH$LINK: CAS 84057-84-1 CH$LINK: INCHIKEY PYZRQGJRPPTADH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109556.txt b/BAFG/MSBNK-BAFG-CSL231109556.txt index 0d292d6abb9..5f8b104242b 100644 --- a/BAFG/MSBNK-BAFG-CSL231109556.txt +++ b/BAFG/MSBNK-BAFG-CSL231109556.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCCCC[N+](C)(C)C CH$IUPAC: InChI=1S/C19H42N/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4/h5-19H2,1-4H3/q+1 CH$LINK: CAS 6899-10-1 CH$LINK: INCHIKEY RLGQACBPNDBWTB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095560.txt b/BAFG/MSBNK-BAFG-CSL2311095560.txt index ff85ba8f7ad..0265871c8f1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095560.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095560.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1nnc(c(N)n1)c2cccc(Cl)c2Cl CH$IUPAC: InChI=1S/C9H7Cl2N5/c10-5-3-1-2-4(6(5)11)7-8(12)14-9(13)16-15-7/h1-3H,(H4,12,13,14,16) CH$LINK: CAS 84057-84-1 CH$LINK: INCHIKEY PYZRQGJRPPTADH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095561.txt b/BAFG/MSBNK-BAFG-CSL2311095561.txt index 6f7f43c75b8..297892aea0e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095561.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095561.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1nnc(c(N)n1)c2cccc(Cl)c2Cl CH$IUPAC: InChI=1S/C9H7Cl2N5/c10-5-3-1-2-4(6(5)11)7-8(12)14-9(13)16-15-7/h1-3H,(H4,12,13,14,16) CH$LINK: CAS 84057-84-1 CH$LINK: INCHIKEY PYZRQGJRPPTADH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095562.txt b/BAFG/MSBNK-BAFG-CSL2311095562.txt index fe01ac6f22d..279a63f3a84 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095562.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095562.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1nnc(c(N)n1)c2cccc(Cl)c2Cl CH$IUPAC: InChI=1S/C9H7Cl2N5/c10-5-3-1-2-4(6(5)11)7-8(12)14-9(13)16-15-7/h1-3H,(H4,12,13,14,16) CH$LINK: CAS 84057-84-1 CH$LINK: INCHIKEY PYZRQGJRPPTADH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095563.txt b/BAFG/MSBNK-BAFG-CSL2311095563.txt index 95ab397c609..571745824da 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095563.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095563.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1nnc(c(N)n1)c2cccc(Cl)c2Cl CH$IUPAC: InChI=1S/C9H7Cl2N5/c10-5-3-1-2-4(6(5)11)7-8(12)14-9(13)16-15-7/h1-3H,(H4,12,13,14,16) CH$LINK: CAS 84057-84-1 CH$LINK: INCHIKEY PYZRQGJRPPTADH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095564.txt b/BAFG/MSBNK-BAFG-CSL2311095564.txt index 611b009bb32..d135ac23aa8 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095564.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095564.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1nnc(c(N)n1)c2cccc(Cl)c2Cl CH$IUPAC: InChI=1S/C9H7Cl2N5/c10-5-3-1-2-4(6(5)11)7-8(12)14-9(13)16-15-7/h1-3H,(H4,12,13,14,16) CH$LINK: CAS 84057-84-1 CH$LINK: INCHIKEY PYZRQGJRPPTADH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095565.txt b/BAFG/MSBNK-BAFG-CSL2311095565.txt index a59ca15de2b..1816be6943f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095565.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095565.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1nnc(c(N)n1)c2cccc(Cl)c2Cl CH$IUPAC: InChI=1S/C9H7Cl2N5/c10-5-3-1-2-4(6(5)11)7-8(12)14-9(13)16-15-7/h1-3H,(H4,12,13,14,16) CH$LINK: CAS 84057-84-1 CH$LINK: INCHIKEY PYZRQGJRPPTADH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095566.txt b/BAFG/MSBNK-BAFG-CSL2311095566.txt index 226bc796af7..58a16d1da8c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095566.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095566.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1nnc(c(N)n1)c2cccc(Cl)c2Cl CH$IUPAC: InChI=1S/C9H7Cl2N5/c10-5-3-1-2-4(6(5)11)7-8(12)14-9(13)16-15-7/h1-3H,(H4,12,13,14,16) CH$LINK: CAS 84057-84-1 CH$LINK: INCHIKEY PYZRQGJRPPTADH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095567.txt b/BAFG/MSBNK-BAFG-CSL2311095567.txt index b80430022c1..1bea9225c8d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095567.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095567.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1nnc(c(N)n1)c2cccc(Cl)c2Cl CH$IUPAC: InChI=1S/C9H7Cl2N5/c10-5-3-1-2-4(6(5)11)7-8(12)14-9(13)16-15-7/h1-3H,(H4,12,13,14,16) CH$LINK: CAS 84057-84-1 CH$LINK: INCHIKEY PYZRQGJRPPTADH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095568.txt b/BAFG/MSBNK-BAFG-CSL2311095568.txt index 22fdc043afe..2526e2417ef 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095568.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095568.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1nnc(c(N)n1)c2cccc(Cl)c2Cl CH$IUPAC: InChI=1S/C9H7Cl2N5/c10-5-3-1-2-4(6(5)11)7-8(12)14-9(13)16-15-7/h1-3H,(H4,12,13,14,16) CH$LINK: CAS 84057-84-1 CH$LINK: INCHIKEY PYZRQGJRPPTADH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095569.txt b/BAFG/MSBNK-BAFG-CSL2311095569.txt index 39095345ebe..f220208d393 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095569.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095569.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1nnc(c(N)n1)c2cccc(Cl)c2Cl CH$IUPAC: InChI=1S/C9H7Cl2N5/c10-5-3-1-2-4(6(5)11)7-8(12)14-9(13)16-15-7/h1-3H,(H4,12,13,14,16) CH$LINK: CAS 84057-84-1 CH$LINK: INCHIKEY PYZRQGJRPPTADH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109557.txt b/BAFG/MSBNK-BAFG-CSL231109557.txt index 7c2a74552af..ed277ed86c8 100644 --- a/BAFG/MSBNK-BAFG-CSL231109557.txt +++ b/BAFG/MSBNK-BAFG-CSL231109557.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCCCC[N+](C)(C)C CH$IUPAC: InChI=1S/C19H42N/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4/h5-19H2,1-4H3/q+1 CH$LINK: CAS 6899-10-1 CH$LINK: INCHIKEY RLGQACBPNDBWTB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095570.txt b/BAFG/MSBNK-BAFG-CSL2311095570.txt index a84f208695d..cda5a80ed01 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095570.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095570.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1nnc(c(N)n1)c2cccc(Cl)c2Cl CH$IUPAC: InChI=1S/C9H7Cl2N5/c10-5-3-1-2-4(6(5)11)7-8(12)14-9(13)16-15-7/h1-3H,(H4,12,13,14,16) CH$LINK: CAS 84057-84-1 CH$LINK: INCHIKEY PYZRQGJRPPTADH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095571.txt b/BAFG/MSBNK-BAFG-CSL2311095571.txt index ffce2910fb4..5913c293eaf 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095571.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095571.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN1CCCC1CNC(=O)c2cc(ccc2OC)[S](N)(=O)=O CH$IUPAC: InChI=1S/C15H23N3O4S/c1-3-18-8-4-5-11(18)10-17-15(19)13-9-12(23(16,20)21)6-7-14(13)22-2/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,17,19)(H2,16,20,21) CH$LINK: CAS 15676-16-1 CH$LINK: INCHIKEY BGRJTUBHPOOWDU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095572.txt b/BAFG/MSBNK-BAFG-CSL2311095572.txt index c46fa0d83ce..f3260c57abe 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095572.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095572.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN1CCCC1CNC(=O)c2cc(ccc2OC)[S](N)(=O)=O CH$IUPAC: InChI=1S/C15H23N3O4S/c1-3-18-8-4-5-11(18)10-17-15(19)13-9-12(23(16,20)21)6-7-14(13)22-2/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,17,19)(H2,16,20,21) CH$LINK: CAS 15676-16-1 CH$LINK: INCHIKEY BGRJTUBHPOOWDU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095573.txt b/BAFG/MSBNK-BAFG-CSL2311095573.txt index c8b532137fc..1ecd62f24c4 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095573.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095573.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN1CCCC1CNC(=O)c2cc(ccc2OC)[S](N)(=O)=O CH$IUPAC: InChI=1S/C15H23N3O4S/c1-3-18-8-4-5-11(18)10-17-15(19)13-9-12(23(16,20)21)6-7-14(13)22-2/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,17,19)(H2,16,20,21) CH$LINK: CAS 15676-16-1 CH$LINK: INCHIKEY BGRJTUBHPOOWDU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095574.txt b/BAFG/MSBNK-BAFG-CSL2311095574.txt index c5c19d448d5..15c828238cf 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095574.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095574.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN1CCCC1CNC(=O)c2cc(ccc2OC)[S](N)(=O)=O CH$IUPAC: InChI=1S/C15H23N3O4S/c1-3-18-8-4-5-11(18)10-17-15(19)13-9-12(23(16,20)21)6-7-14(13)22-2/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,17,19)(H2,16,20,21) CH$LINK: CAS 15676-16-1 CH$LINK: INCHIKEY BGRJTUBHPOOWDU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095575.txt b/BAFG/MSBNK-BAFG-CSL2311095575.txt index d55c618dfdd..abd8f9d5d44 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095575.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095575.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN1CCCC1CNC(=O)c2cc(ccc2OC)[S](N)(=O)=O CH$IUPAC: InChI=1S/C15H23N3O4S/c1-3-18-8-4-5-11(18)10-17-15(19)13-9-12(23(16,20)21)6-7-14(13)22-2/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,17,19)(H2,16,20,21) CH$LINK: CAS 15676-16-1 CH$LINK: INCHIKEY BGRJTUBHPOOWDU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095576.txt b/BAFG/MSBNK-BAFG-CSL2311095576.txt index 84d5c2b4810..2fd31d72eb7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095576.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095576.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN1CCCC1CNC(=O)c2cc(ccc2OC)[S](N)(=O)=O CH$IUPAC: InChI=1S/C15H23N3O4S/c1-3-18-8-4-5-11(18)10-17-15(19)13-9-12(23(16,20)21)6-7-14(13)22-2/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,17,19)(H2,16,20,21) CH$LINK: CAS 15676-16-1 CH$LINK: INCHIKEY BGRJTUBHPOOWDU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095577.txt b/BAFG/MSBNK-BAFG-CSL2311095577.txt index 504d3ff3988..3420785c32e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095577.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095577.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN1CCCC1CNC(=O)c2cc(ccc2OC)[S](N)(=O)=O CH$IUPAC: InChI=1S/C15H23N3O4S/c1-3-18-8-4-5-11(18)10-17-15(19)13-9-12(23(16,20)21)6-7-14(13)22-2/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,17,19)(H2,16,20,21) CH$LINK: CAS 15676-16-1 CH$LINK: INCHIKEY BGRJTUBHPOOWDU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095578.txt b/BAFG/MSBNK-BAFG-CSL2311095578.txt index b976f7bd8b6..e1e1a2a3ea4 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095578.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095578.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN1CCCC1CNC(=O)c2cc(ccc2OC)[S](N)(=O)=O CH$IUPAC: InChI=1S/C15H23N3O4S/c1-3-18-8-4-5-11(18)10-17-15(19)13-9-12(23(16,20)21)6-7-14(13)22-2/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,17,19)(H2,16,20,21) CH$LINK: CAS 15676-16-1 CH$LINK: INCHIKEY BGRJTUBHPOOWDU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095579.txt b/BAFG/MSBNK-BAFG-CSL2311095579.txt index b102b727280..6b109b3196b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095579.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095579.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN1CCCC1CNC(=O)c2cc(ccc2OC)[S](N)(=O)=O CH$IUPAC: InChI=1S/C15H23N3O4S/c1-3-18-8-4-5-11(18)10-17-15(19)13-9-12(23(16,20)21)6-7-14(13)22-2/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,17,19)(H2,16,20,21) CH$LINK: CAS 15676-16-1 CH$LINK: INCHIKEY BGRJTUBHPOOWDU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109558.txt b/BAFG/MSBNK-BAFG-CSL231109558.txt index d701f1d1934..0108309a2b9 100644 --- a/BAFG/MSBNK-BAFG-CSL231109558.txt +++ b/BAFG/MSBNK-BAFG-CSL231109558.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCCCC[N+](C)(C)C CH$IUPAC: InChI=1S/C19H42N/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4/h5-19H2,1-4H3/q+1 CH$LINK: CAS 6899-10-1 CH$LINK: INCHIKEY RLGQACBPNDBWTB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095580.txt b/BAFG/MSBNK-BAFG-CSL2311095580.txt index 681f8b54670..9a9c2f5663b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095580.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095580.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN1CCCC1CNC(=O)c2cc(ccc2OC)[S](N)(=O)=O CH$IUPAC: InChI=1S/C15H23N3O4S/c1-3-18-8-4-5-11(18)10-17-15(19)13-9-12(23(16,20)21)6-7-14(13)22-2/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,17,19)(H2,16,20,21) CH$LINK: CAS 15676-16-1 CH$LINK: INCHIKEY BGRJTUBHPOOWDU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095581.txt b/BAFG/MSBNK-BAFG-CSL2311095581.txt index 8147511445d..0956bd8b025 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095581.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095581.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN1CCCC1CNC(=O)c2cc(ccc2OC)[S](N)(=O)=O CH$IUPAC: InChI=1S/C15H23N3O4S/c1-3-18-8-4-5-11(18)10-17-15(19)13-9-12(23(16,20)21)6-7-14(13)22-2/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,17,19)(H2,16,20,21) CH$LINK: CAS 15676-16-1 CH$LINK: INCHIKEY BGRJTUBHPOOWDU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095582.txt b/BAFG/MSBNK-BAFG-CSL2311095582.txt index 4f3bc196c3f..13228a525ed 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095582.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095582.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN1CCCC1CNC(=O)c2cc(ccc2OC)[S](N)(=O)=O CH$IUPAC: InChI=1S/C15H23N3O4S/c1-3-18-8-4-5-11(18)10-17-15(19)13-9-12(23(16,20)21)6-7-14(13)22-2/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,17,19)(H2,16,20,21) CH$LINK: CAS 15676-16-1 CH$LINK: INCHIKEY BGRJTUBHPOOWDU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095583.txt b/BAFG/MSBNK-BAFG-CSL2311095583.txt index 98f3c8e6230..e8058194ede 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095583.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095583.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN1CCCC1CNC(=O)c2cc(ccc2OC)[S](N)(=O)=O CH$IUPAC: InChI=1S/C15H23N3O4S/c1-3-18-8-4-5-11(18)10-17-15(19)13-9-12(23(16,20)21)6-7-14(13)22-2/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,17,19)(H2,16,20,21) CH$LINK: CAS 15676-16-1 CH$LINK: INCHIKEY BGRJTUBHPOOWDU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095584.txt b/BAFG/MSBNK-BAFG-CSL2311095584.txt index aeec38f30c3..36b8e8a74fe 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095584.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095584.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN1CCCC1CNC(=O)c2cc(ccc2OC)[S](N)(=O)=O CH$IUPAC: InChI=1S/C15H23N3O4S/c1-3-18-8-4-5-11(18)10-17-15(19)13-9-12(23(16,20)21)6-7-14(13)22-2/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,17,19)(H2,16,20,21) CH$LINK: CAS 15676-16-1 CH$LINK: INCHIKEY BGRJTUBHPOOWDU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095585.txt b/BAFG/MSBNK-BAFG-CSL2311095585.txt index 561ba552d2d..306b7663be3 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095585.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095585.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN1CCCC1CNC(=O)c2cc(ccc2OC)[S](N)(=O)=O CH$IUPAC: InChI=1S/C15H23N3O4S/c1-3-18-8-4-5-11(18)10-17-15(19)13-9-12(23(16,20)21)6-7-14(13)22-2/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,17,19)(H2,16,20,21) CH$LINK: CAS 15676-16-1 CH$LINK: INCHIKEY BGRJTUBHPOOWDU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095586.txt b/BAFG/MSBNK-BAFG-CSL2311095586.txt index 5751fc3b485..5e4148c4c17 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095586.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095586.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN1CCCC1CNC(=O)c2cc(ccc2OC)[S](N)(=O)=O CH$IUPAC: InChI=1S/C15H23N3O4S/c1-3-18-8-4-5-11(18)10-17-15(19)13-9-12(23(16,20)21)6-7-14(13)22-2/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,17,19)(H2,16,20,21) CH$LINK: CAS 15676-16-1 CH$LINK: INCHIKEY BGRJTUBHPOOWDU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095587.txt b/BAFG/MSBNK-BAFG-CSL2311095587.txt index 8e06d7f42f6..04865f40307 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095587.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095587.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@]2(O)C CH$IUPAC: InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1 CH$LINK: CAS 50-24-8 CH$LINK: INCHIKEY OIGNJSKKLXVSLS-VWUMJDOOSA-N +CH$LINK: ChemOnt CHEMONTID:0001295; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Hydroxysteroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095588.txt b/BAFG/MSBNK-BAFG-CSL2311095588.txt index e20c4e7a221..2a55a8ed9e7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095588.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095588.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@]2(O)C CH$IUPAC: InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1 CH$LINK: CAS 50-24-8 CH$LINK: INCHIKEY OIGNJSKKLXVSLS-VWUMJDOOSA-N +CH$LINK: ChemOnt CHEMONTID:0001295; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Hydroxysteroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095589.txt b/BAFG/MSBNK-BAFG-CSL2311095589.txt index c38e760cfe3..ea968adaffe 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095589.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095589.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@]2(O)C CH$IUPAC: InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1 CH$LINK: CAS 50-24-8 CH$LINK: INCHIKEY OIGNJSKKLXVSLS-VWUMJDOOSA-N +CH$LINK: ChemOnt CHEMONTID:0001295; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Hydroxysteroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109559.txt b/BAFG/MSBNK-BAFG-CSL231109559.txt index d65301b1630..b5b9d6d58c8 100644 --- a/BAFG/MSBNK-BAFG-CSL231109559.txt +++ b/BAFG/MSBNK-BAFG-CSL231109559.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCCCC[N+](C)(C)C CH$IUPAC: InChI=1S/C19H42N/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4/h5-19H2,1-4H3/q+1 CH$LINK: CAS 6899-10-1 CH$LINK: INCHIKEY RLGQACBPNDBWTB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095590.txt b/BAFG/MSBNK-BAFG-CSL2311095590.txt index b375788ed9f..fa743bb9691 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095590.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095590.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@]2(O)C CH$IUPAC: InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1 CH$LINK: CAS 50-24-8 CH$LINK: INCHIKEY OIGNJSKKLXVSLS-VWUMJDOOSA-N +CH$LINK: ChemOnt CHEMONTID:0001295; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Hydroxysteroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095591.txt b/BAFG/MSBNK-BAFG-CSL2311095591.txt index bbb9e8e641d..bb3874c654f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095591.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095591.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@]2(O)C CH$IUPAC: InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1 CH$LINK: CAS 50-24-8 CH$LINK: INCHIKEY OIGNJSKKLXVSLS-VWUMJDOOSA-N +CH$LINK: ChemOnt CHEMONTID:0001295; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Hydroxysteroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095592.txt b/BAFG/MSBNK-BAFG-CSL2311095592.txt index 03193b76207..3ee20e9ec12 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095592.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095592.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@]2(O)C CH$IUPAC: InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1 CH$LINK: CAS 50-24-8 CH$LINK: INCHIKEY OIGNJSKKLXVSLS-VWUMJDOOSA-N +CH$LINK: ChemOnt CHEMONTID:0001295; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Hydroxysteroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095593.txt b/BAFG/MSBNK-BAFG-CSL2311095593.txt index 54e796bed04..a370aa72e2f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095593.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095593.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@]2(O)C CH$IUPAC: InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1 CH$LINK: CAS 50-24-8 CH$LINK: INCHIKEY OIGNJSKKLXVSLS-VWUMJDOOSA-N +CH$LINK: ChemOnt CHEMONTID:0001295; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Hydroxysteroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095594.txt b/BAFG/MSBNK-BAFG-CSL2311095594.txt index 442ba2a6ab7..65b0cf334a2 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095594.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095594.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@]2(O)C CH$IUPAC: InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1 CH$LINK: CAS 50-24-8 CH$LINK: INCHIKEY OIGNJSKKLXVSLS-VWUMJDOOSA-N +CH$LINK: ChemOnt CHEMONTID:0001295; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Hydroxysteroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095595.txt b/BAFG/MSBNK-BAFG-CSL2311095595.txt index 5678e9e82a4..7cfaaedc40b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095595.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095595.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@]2(O)C CH$IUPAC: InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1 CH$LINK: CAS 50-24-8 CH$LINK: INCHIKEY OIGNJSKKLXVSLS-VWUMJDOOSA-N +CH$LINK: ChemOnt CHEMONTID:0001295; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Hydroxysteroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095596.txt b/BAFG/MSBNK-BAFG-CSL2311095596.txt index 0a82d075cee..331d987c5b4 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095596.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095596.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@]2(O)C CH$IUPAC: InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1 CH$LINK: CAS 50-24-8 CH$LINK: INCHIKEY OIGNJSKKLXVSLS-VWUMJDOOSA-N +CH$LINK: ChemOnt CHEMONTID:0001295; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Hydroxysteroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095597.txt b/BAFG/MSBNK-BAFG-CSL2311095597.txt index d76976185af..8095c02d1be 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095597.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095597.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@]2(O)C CH$IUPAC: InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1 CH$LINK: CAS 50-24-8 CH$LINK: INCHIKEY OIGNJSKKLXVSLS-VWUMJDOOSA-N +CH$LINK: ChemOnt CHEMONTID:0001295; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Hydroxysteroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095598.txt b/BAFG/MSBNK-BAFG-CSL2311095598.txt index d14c97d4aab..8000ac57930 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095598.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095598.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@]2(O)C CH$IUPAC: InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1 CH$LINK: CAS 50-24-8 CH$LINK: INCHIKEY OIGNJSKKLXVSLS-VWUMJDOOSA-N +CH$LINK: ChemOnt CHEMONTID:0001295; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Hydroxysteroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095599.txt b/BAFG/MSBNK-BAFG-CSL2311095599.txt index 0bc2efbd4ef..c4dacc14154 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095599.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095599.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@]2(O)C CH$IUPAC: InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1 CH$LINK: CAS 50-24-8 CH$LINK: INCHIKEY OIGNJSKKLXVSLS-VWUMJDOOSA-N +CH$LINK: ChemOnt CHEMONTID:0001295; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Hydroxysteroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23110956.txt b/BAFG/MSBNK-BAFG-CSL23110956.txt index b08e093169c..8e2e36492cc 100644 --- a/BAFG/MSBNK-BAFG-CSL23110956.txt +++ b/BAFG/MSBNK-BAFG-CSL23110956.txt @@ -13,6 +13,7 @@ CH$EXACT_MASS: 254.1903 CH$SMILES: CC(c1ccccc1)C(c2ccccc2)[N+](C)(C)C CH$IUPAC: InChI=1S/C18H24N/c1-15(16-11-7-5-8-12-16)18(19(2,3)4)17-13-9-6-10-14-17/h5-15,18H,1-4H3/q+1 CH$LINK: INCHIKEY UAMJPHUIMPFLOK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000253; Organic compounds; Phenylpropanoids and polyketides; Stilbenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109560.txt b/BAFG/MSBNK-BAFG-CSL231109560.txt index 67fc078b6f7..c29cff1443a 100644 --- a/BAFG/MSBNK-BAFG-CSL231109560.txt +++ b/BAFG/MSBNK-BAFG-CSL231109560.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCCCC[N+](C)(C)C CH$IUPAC: InChI=1S/C19H42N/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4/h5-19H2,1-4H3/q+1 CH$LINK: CAS 6899-10-1 CH$LINK: INCHIKEY RLGQACBPNDBWTB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095600.txt b/BAFG/MSBNK-BAFG-CSL2311095600.txt index 0e4620561ab..dd531be4c90 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095600.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095600.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@]2(O)C CH$IUPAC: InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1 CH$LINK: CAS 50-24-8 CH$LINK: INCHIKEY OIGNJSKKLXVSLS-VWUMJDOOSA-N +CH$LINK: ChemOnt CHEMONTID:0001295; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Hydroxysteroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095601.txt b/BAFG/MSBNK-BAFG-CSL2311095601.txt index c0c27ccd3a8..49c0b4adce0 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095601.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095601.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@]2(O)C CH$IUPAC: InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1 CH$LINK: CAS 50-24-8 CH$LINK: INCHIKEY OIGNJSKKLXVSLS-VWUMJDOOSA-N +CH$LINK: ChemOnt CHEMONTID:0001295; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Hydroxysteroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095602.txt b/BAFG/MSBNK-BAFG-CSL2311095602.txt index 94c605c5992..07665712e63 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095602.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095602.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@]2(O)C CH$IUPAC: InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1 CH$LINK: CAS 50-24-8 CH$LINK: INCHIKEY OIGNJSKKLXVSLS-VWUMJDOOSA-N +CH$LINK: ChemOnt CHEMONTID:0001295; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Hydroxysteroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095603.txt b/BAFG/MSBNK-BAFG-CSL2311095603.txt index 5d26800e98c..6648cfc6515 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095603.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095603.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccccc1C(=O)c2ccccc2 CH$IUPAC: InChI=1S/C13H10O2/c14-12-9-5-4-8-11(12)13(15)10-6-2-1-3-7-10/h1-9,14H CH$LINK: CAS 117-99-7 CH$LINK: INCHIKEY HJIAMFHSAAEUKR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095604.txt b/BAFG/MSBNK-BAFG-CSL2311095604.txt index 76a18fcc456..3be001085d7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095604.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095604.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccccc1C(=O)c2ccccc2 CH$IUPAC: InChI=1S/C13H10O2/c14-12-9-5-4-8-11(12)13(15)10-6-2-1-3-7-10/h1-9,14H CH$LINK: CAS 117-99-7 CH$LINK: INCHIKEY HJIAMFHSAAEUKR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095605.txt b/BAFG/MSBNK-BAFG-CSL2311095605.txt index 9561f56c592..e171592f02a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095605.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095605.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccccc1C(=O)c2ccccc2 CH$IUPAC: InChI=1S/C13H10O2/c14-12-9-5-4-8-11(12)13(15)10-6-2-1-3-7-10/h1-9,14H CH$LINK: CAS 117-99-7 CH$LINK: INCHIKEY HJIAMFHSAAEUKR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095606.txt b/BAFG/MSBNK-BAFG-CSL2311095606.txt index a07a9781a65..f0e7aef3d31 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095606.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095606.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccccc1C(=O)c2ccccc2 CH$IUPAC: InChI=1S/C13H10O2/c14-12-9-5-4-8-11(12)13(15)10-6-2-1-3-7-10/h1-9,14H CH$LINK: CAS 117-99-7 CH$LINK: INCHIKEY HJIAMFHSAAEUKR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095607.txt b/BAFG/MSBNK-BAFG-CSL2311095607.txt index 0b53a2f9b92..426956c42ba 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095607.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095607.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccccc1C(=O)c2ccccc2 CH$IUPAC: InChI=1S/C13H10O2/c14-12-9-5-4-8-11(12)13(15)10-6-2-1-3-7-10/h1-9,14H CH$LINK: CAS 117-99-7 CH$LINK: INCHIKEY HJIAMFHSAAEUKR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095608.txt b/BAFG/MSBNK-BAFG-CSL2311095608.txt index 67e8e6271a4..6524d90dfe2 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095608.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095608.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccccc1C(=O)c2ccccc2 CH$IUPAC: InChI=1S/C13H10O2/c14-12-9-5-4-8-11(12)13(15)10-6-2-1-3-7-10/h1-9,14H CH$LINK: CAS 117-99-7 CH$LINK: INCHIKEY HJIAMFHSAAEUKR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095609.txt b/BAFG/MSBNK-BAFG-CSL2311095609.txt index bb4b0da8ea1..ff8634d83ac 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095609.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095609.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccccc1C(=O)c2ccccc2 CH$IUPAC: InChI=1S/C13H10O2/c14-12-9-5-4-8-11(12)13(15)10-6-2-1-3-7-10/h1-9,14H CH$LINK: CAS 117-99-7 CH$LINK: INCHIKEY HJIAMFHSAAEUKR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109561.txt b/BAFG/MSBNK-BAFG-CSL231109561.txt index 785903c3b59..fb572f218e6 100644 --- a/BAFG/MSBNK-BAFG-CSL231109561.txt +++ b/BAFG/MSBNK-BAFG-CSL231109561.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCCCC[N+](C)(C)C CH$IUPAC: InChI=1S/C19H42N/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4/h5-19H2,1-4H3/q+1 CH$LINK: CAS 6899-10-1 CH$LINK: INCHIKEY RLGQACBPNDBWTB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095610.txt b/BAFG/MSBNK-BAFG-CSL2311095610.txt index 4262d36d4a4..a0fd142fceb 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095610.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095610.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccccc1C(=O)c2ccccc2 CH$IUPAC: InChI=1S/C13H10O2/c14-12-9-5-4-8-11(12)13(15)10-6-2-1-3-7-10/h1-9,14H CH$LINK: CAS 117-99-7 CH$LINK: INCHIKEY HJIAMFHSAAEUKR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095611.txt b/BAFG/MSBNK-BAFG-CSL2311095611.txt index 022fef01b35..0301e024040 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095611.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095611.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccccc1C(=O)c2ccccc2 CH$IUPAC: InChI=1S/C13H10O2/c14-12-9-5-4-8-11(12)13(15)10-6-2-1-3-7-10/h1-9,14H CH$LINK: CAS 117-99-7 CH$LINK: INCHIKEY HJIAMFHSAAEUKR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095612.txt b/BAFG/MSBNK-BAFG-CSL2311095612.txt index d7c4c39095d..f861e376ed6 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095612.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095612.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@H](O)C(=O)Nc1c(I)c(C(=O)NC(CO)CO)c(I)c(C(=O)NC(CO)CO)c1I CH$IUPAC: InChI=1S/C17H22I3N3O8/c1-6(28)15(29)23-14-12(19)9(16(30)21-7(2-24)3-25)11(18)10(13(14)20)17(31)22-8(4-26)5-27/h6-8,24-28H,2-5H2,1H3,(H,21,30)(H,22,31)(H,23,29)/t6-/m0/s1 CH$LINK: CAS 60166-93-0 CH$LINK: INCHIKEY XQZXYNRDCRIARQ-LURJTMIESA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095613.txt b/BAFG/MSBNK-BAFG-CSL2311095613.txt index 17365249ee3..6067d25ac81 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095613.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095613.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@H](O)C(=O)Nc1c(I)c(C(=O)NC(CO)CO)c(I)c(C(=O)NC(CO)CO)c1I CH$IUPAC: InChI=1S/C17H22I3N3O8/c1-6(28)15(29)23-14-12(19)9(16(30)21-7(2-24)3-25)11(18)10(13(14)20)17(31)22-8(4-26)5-27/h6-8,24-28H,2-5H2,1H3,(H,21,30)(H,22,31)(H,23,29)/t6-/m0/s1 CH$LINK: CAS 60166-93-0 CH$LINK: INCHIKEY XQZXYNRDCRIARQ-LURJTMIESA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095614.txt b/BAFG/MSBNK-BAFG-CSL2311095614.txt index 538c51a786e..8184717685b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095614.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095614.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@H](O)C(=O)Nc1c(I)c(C(=O)NC(CO)CO)c(I)c(C(=O)NC(CO)CO)c1I CH$IUPAC: InChI=1S/C17H22I3N3O8/c1-6(28)15(29)23-14-12(19)9(16(30)21-7(2-24)3-25)11(18)10(13(14)20)17(31)22-8(4-26)5-27/h6-8,24-28H,2-5H2,1H3,(H,21,30)(H,22,31)(H,23,29)/t6-/m0/s1 CH$LINK: CAS 60166-93-0 CH$LINK: INCHIKEY XQZXYNRDCRIARQ-LURJTMIESA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095615.txt b/BAFG/MSBNK-BAFG-CSL2311095615.txt index 966db0e1f3d..307827a7230 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095615.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095615.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@H](O)C(=O)Nc1c(I)c(C(=O)NC(CO)CO)c(I)c(C(=O)NC(CO)CO)c1I CH$IUPAC: InChI=1S/C17H22I3N3O8/c1-6(28)15(29)23-14-12(19)9(16(30)21-7(2-24)3-25)11(18)10(13(14)20)17(31)22-8(4-26)5-27/h6-8,24-28H,2-5H2,1H3,(H,21,30)(H,22,31)(H,23,29)/t6-/m0/s1 CH$LINK: CAS 60166-93-0 CH$LINK: INCHIKEY XQZXYNRDCRIARQ-LURJTMIESA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095616.txt b/BAFG/MSBNK-BAFG-CSL2311095616.txt index 670a5a49550..33f3106d86f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095616.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095616.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@H](O)C(=O)Nc1c(I)c(C(=O)NC(CO)CO)c(I)c(C(=O)NC(CO)CO)c1I CH$IUPAC: InChI=1S/C17H22I3N3O8/c1-6(28)15(29)23-14-12(19)9(16(30)21-7(2-24)3-25)11(18)10(13(14)20)17(31)22-8(4-26)5-27/h6-8,24-28H,2-5H2,1H3,(H,21,30)(H,22,31)(H,23,29)/t6-/m0/s1 CH$LINK: CAS 60166-93-0 CH$LINK: INCHIKEY XQZXYNRDCRIARQ-LURJTMIESA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095617.txt b/BAFG/MSBNK-BAFG-CSL2311095617.txt index 5eefc4c35f0..b94eaa1e066 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095617.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095617.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@H](O)C(=O)Nc1c(I)c(C(=O)NC(CO)CO)c(I)c(C(=O)NC(CO)CO)c1I CH$IUPAC: InChI=1S/C17H22I3N3O8/c1-6(28)15(29)23-14-12(19)9(16(30)21-7(2-24)3-25)11(18)10(13(14)20)17(31)22-8(4-26)5-27/h6-8,24-28H,2-5H2,1H3,(H,21,30)(H,22,31)(H,23,29)/t6-/m0/s1 CH$LINK: CAS 60166-93-0 CH$LINK: INCHIKEY XQZXYNRDCRIARQ-LURJTMIESA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095618.txt b/BAFG/MSBNK-BAFG-CSL2311095618.txt index 516d47d1a62..667cc7dc313 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095618.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095618.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@H](O)C(=O)Nc1c(I)c(C(=O)NC(CO)CO)c(I)c(C(=O)NC(CO)CO)c1I CH$IUPAC: InChI=1S/C17H22I3N3O8/c1-6(28)15(29)23-14-12(19)9(16(30)21-7(2-24)3-25)11(18)10(13(14)20)17(31)22-8(4-26)5-27/h6-8,24-28H,2-5H2,1H3,(H,21,30)(H,22,31)(H,23,29)/t6-/m0/s1 CH$LINK: CAS 60166-93-0 CH$LINK: INCHIKEY XQZXYNRDCRIARQ-LURJTMIESA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095619.txt b/BAFG/MSBNK-BAFG-CSL2311095619.txt index 9ded97a9ae3..ccdcea9a7f0 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095619.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095619.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@H](O)C(=O)Nc1c(I)c(C(=O)NC(CO)CO)c(I)c(C(=O)NC(CO)CO)c1I CH$IUPAC: InChI=1S/C17H22I3N3O8/c1-6(28)15(29)23-14-12(19)9(16(30)21-7(2-24)3-25)11(18)10(13(14)20)17(31)22-8(4-26)5-27/h6-8,24-28H,2-5H2,1H3,(H,21,30)(H,22,31)(H,23,29)/t6-/m0/s1 CH$LINK: CAS 60166-93-0 CH$LINK: INCHIKEY XQZXYNRDCRIARQ-LURJTMIESA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109562.txt b/BAFG/MSBNK-BAFG-CSL231109562.txt index 8b4f18b3bde..2bd5aa61f3a 100644 --- a/BAFG/MSBNK-BAFG-CSL231109562.txt +++ b/BAFG/MSBNK-BAFG-CSL231109562.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCCCC[N+](C)(C)C CH$IUPAC: InChI=1S/C19H42N/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4/h5-19H2,1-4H3/q+1 CH$LINK: CAS 6899-10-1 CH$LINK: INCHIKEY RLGQACBPNDBWTB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095620.txt b/BAFG/MSBNK-BAFG-CSL2311095620.txt index da54549415c..fcac607131e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095620.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095620.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@H](O)C(=O)Nc1c(I)c(C(=O)NC(CO)CO)c(I)c(C(=O)NC(CO)CO)c1I CH$IUPAC: InChI=1S/C17H22I3N3O8/c1-6(28)15(29)23-14-12(19)9(16(30)21-7(2-24)3-25)11(18)10(13(14)20)17(31)22-8(4-26)5-27/h6-8,24-28H,2-5H2,1H3,(H,21,30)(H,22,31)(H,23,29)/t6-/m0/s1 CH$LINK: CAS 60166-93-0 CH$LINK: INCHIKEY XQZXYNRDCRIARQ-LURJTMIESA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095621.txt b/BAFG/MSBNK-BAFG-CSL2311095621.txt index 75a3235a2d7..50cc2203913 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095621.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095621.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc2n(c(C)c(CC(O)=O)c2c1)C(=O)c3ccc(Cl)cc3 CH$IUPAC: InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23) CH$LINK: CAS 53-86-1 CH$LINK: INCHIKEY CGIGDMFJXJATDK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001753; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Benzoylindoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095622.txt b/BAFG/MSBNK-BAFG-CSL2311095622.txt index a94dd80ef7f..7f6691a3872 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095622.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095622.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc2n(c(C)c(CC(O)=O)c2c1)C(=O)c3ccc(Cl)cc3 CH$IUPAC: InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23) CH$LINK: CAS 53-86-1 CH$LINK: INCHIKEY CGIGDMFJXJATDK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001753; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Benzoylindoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095623.txt b/BAFG/MSBNK-BAFG-CSL2311095623.txt index acec52fb129..8f630c106df 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095623.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095623.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc2n(c(C)c(CC(O)=O)c2c1)C(=O)c3ccc(Cl)cc3 CH$IUPAC: InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23) CH$LINK: CAS 53-86-1 CH$LINK: INCHIKEY CGIGDMFJXJATDK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001753; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Benzoylindoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095624.txt b/BAFG/MSBNK-BAFG-CSL2311095624.txt index c301874d955..eeca6a3572a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095624.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095624.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc2n(c(C)c(CC(O)=O)c2c1)C(=O)c3ccc(Cl)cc3 CH$IUPAC: InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23) CH$LINK: CAS 53-86-1 CH$LINK: INCHIKEY CGIGDMFJXJATDK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001753; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Benzoylindoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095625.txt b/BAFG/MSBNK-BAFG-CSL2311095625.txt index 048a4370b73..dd0bbbcbd73 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095625.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095625.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc2n(c(C)c(CC(O)=O)c2c1)C(=O)c3ccc(Cl)cc3 CH$IUPAC: InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23) CH$LINK: CAS 53-86-1 CH$LINK: INCHIKEY CGIGDMFJXJATDK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001753; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Benzoylindoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095626.txt b/BAFG/MSBNK-BAFG-CSL2311095626.txt index 17b07152639..ff52856b10d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095626.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095626.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc2n(c(C)c(CC(O)=O)c2c1)C(=O)c3ccc(Cl)cc3 CH$IUPAC: InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23) CH$LINK: CAS 53-86-1 CH$LINK: INCHIKEY CGIGDMFJXJATDK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001753; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Benzoylindoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095627.txt b/BAFG/MSBNK-BAFG-CSL2311095627.txt index 9141371031c..112c4768d44 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095627.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095627.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc2n(c(C)c(CC(O)=O)c2c1)C(=O)c3ccc(Cl)cc3 CH$IUPAC: InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23) CH$LINK: CAS 53-86-1 CH$LINK: INCHIKEY CGIGDMFJXJATDK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001753; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Benzoylindoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095628.txt b/BAFG/MSBNK-BAFG-CSL2311095628.txt index bb4df8d3a87..318cb57e4c6 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095628.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095628.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc2n(c(C)c(CC(O)=O)c2c1)C(=O)c3ccc(Cl)cc3 CH$IUPAC: InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23) CH$LINK: CAS 53-86-1 CH$LINK: INCHIKEY CGIGDMFJXJATDK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001753; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Benzoylindoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095629.txt b/BAFG/MSBNK-BAFG-CSL2311095629.txt index 379c42e8410..81168cbd251 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095629.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095629.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc2n(c(C)c(CC(O)=O)c2c1)C(=O)c3ccc(Cl)cc3 CH$IUPAC: InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23) CH$LINK: CAS 53-86-1 CH$LINK: INCHIKEY CGIGDMFJXJATDK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001753; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Benzoylindoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109563.txt b/BAFG/MSBNK-BAFG-CSL231109563.txt index b5b2759662b..3521e2f3e85 100644 --- a/BAFG/MSBNK-BAFG-CSL231109563.txt +++ b/BAFG/MSBNK-BAFG-CSL231109563.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCCCC[N+](C)(C)C CH$IUPAC: InChI=1S/C19H42N/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4/h5-19H2,1-4H3/q+1 CH$LINK: CAS 6899-10-1 CH$LINK: INCHIKEY RLGQACBPNDBWTB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095630.txt b/BAFG/MSBNK-BAFG-CSL2311095630.txt index db0866a5a1a..dd492e8166d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095630.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095630.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc2n(c(C)c(CC(O)=O)c2c1)C(=O)c3ccc(Cl)cc3 CH$IUPAC: InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23) CH$LINK: CAS 53-86-1 CH$LINK: INCHIKEY CGIGDMFJXJATDK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001753; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Benzoylindoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095631.txt b/BAFG/MSBNK-BAFG-CSL2311095631.txt index e97ca95255c..8537fe6cc63 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095631.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095631.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc2n(c(C)c(CC(O)=O)c2c1)C(=O)c3ccc(Cl)cc3 CH$IUPAC: InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23) CH$LINK: CAS 53-86-1 CH$LINK: INCHIKEY CGIGDMFJXJATDK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001753; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Benzoylindoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095632.txt b/BAFG/MSBNK-BAFG-CSL2311095632.txt index 4876deedc8e..4045f75e2f4 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095632.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095632.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc2n(c(C)c(CC(O)=O)c2c1)C(=O)c3ccc(Cl)cc3 CH$IUPAC: InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23) CH$LINK: CAS 53-86-1 CH$LINK: INCHIKEY CGIGDMFJXJATDK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001753; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Benzoylindoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095633.txt b/BAFG/MSBNK-BAFG-CSL2311095633.txt index e5c4ded876f..65b2a901bc6 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095633.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095633.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc2n(c(C)c(CC(O)=O)c2c1)C(=O)c3ccc(Cl)cc3 CH$IUPAC: InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23) CH$LINK: CAS 53-86-1 CH$LINK: INCHIKEY CGIGDMFJXJATDK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001753; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Benzoylindoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095634.txt b/BAFG/MSBNK-BAFG-CSL2311095634.txt index 669127a32b1..988d627a202 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095634.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095634.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc2n(c(C)c(CC(O)=O)c2c1)C(=O)c3ccc(Cl)cc3 CH$IUPAC: InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23) CH$LINK: CAS 53-86-1 CH$LINK: INCHIKEY CGIGDMFJXJATDK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001753; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Benzoylindoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095635.txt b/BAFG/MSBNK-BAFG-CSL2311095635.txt index 9f2b77b0a42..e2c6f9a4e4b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095635.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095635.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc2n(c(C)c(CC(O)=O)c2c1)C(=O)c3ccc(Cl)cc3 CH$IUPAC: InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23) CH$LINK: CAS 53-86-1 CH$LINK: INCHIKEY CGIGDMFJXJATDK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001753; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Benzoylindoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095636.txt b/BAFG/MSBNK-BAFG-CSL2311095636.txt index 3f6def209fc..afb6e090e58 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095636.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095636.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc2n(c(C)c(CC(O)=O)c2c1)C(=O)c3ccc(Cl)cc3 CH$IUPAC: InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23) CH$LINK: CAS 53-86-1 CH$LINK: INCHIKEY CGIGDMFJXJATDK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001753; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Benzoylindoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095637.txt b/BAFG/MSBNK-BAFG-CSL2311095637.txt index 1cdb49c68a2..2d6b5a7f0bb 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095637.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095637.txt @@ -15,6 +15,7 @@ CH$SMILES: NC(=O)CN1CCCC1=O CH$IUPAC: InChI=1S/C6H10N2O2/c7-5(9)4-8-3-1-2-6(8)10/h1-4H2,(H2,7,9) CH$LINK: CAS 7491-74-9 CH$LINK: INCHIKEY GMZVRMREEHBGGF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095638.txt b/BAFG/MSBNK-BAFG-CSL2311095638.txt index e5304b72aa4..dc0956261ac 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095638.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095638.txt @@ -15,6 +15,7 @@ CH$SMILES: NC(=O)CN1CCCC1=O CH$IUPAC: InChI=1S/C6H10N2O2/c7-5(9)4-8-3-1-2-6(8)10/h1-4H2,(H2,7,9) CH$LINK: CAS 7491-74-9 CH$LINK: INCHIKEY GMZVRMREEHBGGF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095639.txt b/BAFG/MSBNK-BAFG-CSL2311095639.txt index 1be96f8e211..89fefa064a6 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095639.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095639.txt @@ -15,6 +15,7 @@ CH$SMILES: NC(=O)CN1CCCC1=O CH$IUPAC: InChI=1S/C6H10N2O2/c7-5(9)4-8-3-1-2-6(8)10/h1-4H2,(H2,7,9) CH$LINK: CAS 7491-74-9 CH$LINK: INCHIKEY GMZVRMREEHBGGF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109564.txt b/BAFG/MSBNK-BAFG-CSL231109564.txt index 2098f0949fa..24a07eb9969 100644 --- a/BAFG/MSBNK-BAFG-CSL231109564.txt +++ b/BAFG/MSBNK-BAFG-CSL231109564.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCCCC[N+](C)(C)C CH$IUPAC: InChI=1S/C19H42N/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4/h5-19H2,1-4H3/q+1 CH$LINK: CAS 6899-10-1 CH$LINK: INCHIKEY RLGQACBPNDBWTB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095640.txt b/BAFG/MSBNK-BAFG-CSL2311095640.txt index d803a0915ba..b04b34525ec 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095640.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095640.txt @@ -15,6 +15,7 @@ CH$SMILES: NC(=O)CN1CCCC1=O CH$IUPAC: InChI=1S/C6H10N2O2/c7-5(9)4-8-3-1-2-6(8)10/h1-4H2,(H2,7,9) CH$LINK: CAS 7491-74-9 CH$LINK: INCHIKEY GMZVRMREEHBGGF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095641.txt b/BAFG/MSBNK-BAFG-CSL2311095641.txt index 543e4163568..70a19f5e679 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095641.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095641.txt @@ -15,6 +15,7 @@ CH$SMILES: NC(=O)CN1CCCC1=O CH$IUPAC: InChI=1S/C6H10N2O2/c7-5(9)4-8-3-1-2-6(8)10/h1-4H2,(H2,7,9) CH$LINK: CAS 7491-74-9 CH$LINK: INCHIKEY GMZVRMREEHBGGF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095642.txt b/BAFG/MSBNK-BAFG-CSL2311095642.txt index 2e047cc1456..b85c30678f4 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095642.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095642.txt @@ -15,6 +15,7 @@ CH$SMILES: NC(=O)CN1CCCC1=O CH$IUPAC: InChI=1S/C6H10N2O2/c7-5(9)4-8-3-1-2-6(8)10/h1-4H2,(H2,7,9) CH$LINK: CAS 7491-74-9 CH$LINK: INCHIKEY GMZVRMREEHBGGF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095643.txt b/BAFG/MSBNK-BAFG-CSL2311095643.txt index d12b1481816..e2568147b35 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095643.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095643.txt @@ -15,6 +15,7 @@ CH$SMILES: NC(=O)CN1CCCC1=O CH$IUPAC: InChI=1S/C6H10N2O2/c7-5(9)4-8-3-1-2-6(8)10/h1-4H2,(H2,7,9) CH$LINK: CAS 7491-74-9 CH$LINK: INCHIKEY GMZVRMREEHBGGF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095644.txt b/BAFG/MSBNK-BAFG-CSL2311095644.txt index 1e4d8d48d8e..928f5d59fa7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095644.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095644.txt @@ -15,6 +15,7 @@ CH$SMILES: NC(=O)CN1CCCC1=O CH$IUPAC: InChI=1S/C6H10N2O2/c7-5(9)4-8-3-1-2-6(8)10/h1-4H2,(H2,7,9) CH$LINK: CAS 7491-74-9 CH$LINK: INCHIKEY GMZVRMREEHBGGF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095645.txt b/BAFG/MSBNK-BAFG-CSL2311095645.txt index ca046d37213..0faaead94f8 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095645.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095645.txt @@ -15,6 +15,7 @@ CH$SMILES: NC(=O)CN1CCCC1=O CH$IUPAC: InChI=1S/C6H10N2O2/c7-5(9)4-8-3-1-2-6(8)10/h1-4H2,(H2,7,9) CH$LINK: CAS 7491-74-9 CH$LINK: INCHIKEY GMZVRMREEHBGGF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095646.txt b/BAFG/MSBNK-BAFG-CSL2311095646.txt index 02d7bac45cf..0da7cb4118e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095646.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095646.txt @@ -15,6 +15,7 @@ CH$SMILES: NC(=O)CN1CCCC1=O CH$IUPAC: InChI=1S/C6H10N2O2/c7-5(9)4-8-3-1-2-6(8)10/h1-4H2,(H2,7,9) CH$LINK: CAS 7491-74-9 CH$LINK: INCHIKEY GMZVRMREEHBGGF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095647.txt b/BAFG/MSBNK-BAFG-CSL2311095647.txt index df815a66026..fe7212b3a9a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095647.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095647.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)NC1=CC=C(C=C1)O CH$IUPAC: InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10) CH$LINK: CAS 103-90-2 CH$LINK: INCHIKEY RZVAJINKPMORJF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004646; Organic compounds; Benzenoids; Phenols; 1-hydroxy-2-unsubstituted benzenoids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095648.txt b/BAFG/MSBNK-BAFG-CSL2311095648.txt index 70e26462d7f..0dc167693ff 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095648.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095648.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)NC1=CC=C(C=C1)O CH$IUPAC: InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10) CH$LINK: CAS 103-90-2 CH$LINK: INCHIKEY RZVAJINKPMORJF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004646; Organic compounds; Benzenoids; Phenols; 1-hydroxy-2-unsubstituted benzenoids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095649.txt b/BAFG/MSBNK-BAFG-CSL2311095649.txt index bfe63b0d394..960d45cb922 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095649.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095649.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)NC1=CC=C(C=C1)O CH$IUPAC: InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10) CH$LINK: CAS 103-90-2 CH$LINK: INCHIKEY RZVAJINKPMORJF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004646; Organic compounds; Benzenoids; Phenols; 1-hydroxy-2-unsubstituted benzenoids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109565.txt b/BAFG/MSBNK-BAFG-CSL231109565.txt index f1c7ade5a2c..31266d658ac 100644 --- a/BAFG/MSBNK-BAFG-CSL231109565.txt +++ b/BAFG/MSBNK-BAFG-CSL231109565.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCCCC[N+](C)(C)C CH$IUPAC: InChI=1S/C19H42N/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4/h5-19H2,1-4H3/q+1 CH$LINK: CAS 6899-10-1 CH$LINK: INCHIKEY RLGQACBPNDBWTB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095650.txt b/BAFG/MSBNK-BAFG-CSL2311095650.txt index 79ba472ca50..8f5d31557be 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095650.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095650.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)NC1=CC=C(C=C1)O CH$IUPAC: InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10) CH$LINK: CAS 103-90-2 CH$LINK: INCHIKEY RZVAJINKPMORJF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004646; Organic compounds; Benzenoids; Phenols; 1-hydroxy-2-unsubstituted benzenoids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095651.txt b/BAFG/MSBNK-BAFG-CSL2311095651.txt index bd5e6f7a58f..e289becddc4 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095651.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095651.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)NC1=CC=C(C=C1)O CH$IUPAC: InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10) CH$LINK: CAS 103-90-2 CH$LINK: INCHIKEY RZVAJINKPMORJF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004646; Organic compounds; Benzenoids; Phenols; 1-hydroxy-2-unsubstituted benzenoids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095652.txt b/BAFG/MSBNK-BAFG-CSL2311095652.txt index 1513d910d65..ee2b1331a57 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095652.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095652.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)NC1=CC=C(C=C1)O CH$IUPAC: InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10) CH$LINK: CAS 103-90-2 CH$LINK: INCHIKEY RZVAJINKPMORJF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004646; Organic compounds; Benzenoids; Phenols; 1-hydroxy-2-unsubstituted benzenoids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095653.txt b/BAFG/MSBNK-BAFG-CSL2311095653.txt index d14888a2dc3..abbd1950af1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095653.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095653.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)NC1=CC=C(C=C1)O CH$IUPAC: InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10) CH$LINK: CAS 103-90-2 CH$LINK: INCHIKEY RZVAJINKPMORJF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004646; Organic compounds; Benzenoids; Phenols; 1-hydroxy-2-unsubstituted benzenoids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095654.txt b/BAFG/MSBNK-BAFG-CSL2311095654.txt index 6ce6bd96378..12ce94a48d2 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095654.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095654.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)NC1=CC=C(C=C1)O CH$IUPAC: InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10) CH$LINK: CAS 103-90-2 CH$LINK: INCHIKEY RZVAJINKPMORJF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004646; Organic compounds; Benzenoids; Phenols; 1-hydroxy-2-unsubstituted benzenoids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095655.txt b/BAFG/MSBNK-BAFG-CSL2311095655.txt index aa33a13f17b..365a97c788a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095655.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095655.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)NC1=CC=C(C=C1)O CH$IUPAC: InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10) CH$LINK: CAS 103-90-2 CH$LINK: INCHIKEY RZVAJINKPMORJF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004646; Organic compounds; Benzenoids; Phenols; 1-hydroxy-2-unsubstituted benzenoids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095656.txt b/BAFG/MSBNK-BAFG-CSL2311095656.txt index 0b0ef26f205..1c3e752d2b2 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095656.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095656.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)NC1=CC=C(C=C1)O CH$IUPAC: InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10) CH$LINK: CAS 103-90-2 CH$LINK: INCHIKEY RZVAJINKPMORJF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004646; Organic compounds; Benzenoids; Phenols; 1-hydroxy-2-unsubstituted benzenoids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095657.txt b/BAFG/MSBNK-BAFG-CSL2311095657.txt index 3a56b84b58b..62c8003019f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095657.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095657.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)NC1=CC=C(C=C1)O CH$IUPAC: InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10) CH$LINK: CAS 103-90-2 CH$LINK: INCHIKEY RZVAJINKPMORJF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004646; Organic compounds; Benzenoids; Phenols; 1-hydroxy-2-unsubstituted benzenoids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095658.txt b/BAFG/MSBNK-BAFG-CSL2311095658.txt index 34b0d61a151..bf7e6f77e8a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095658.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095658.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)NC1=CC=C(C=C1)O CH$IUPAC: InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10) CH$LINK: CAS 103-90-2 CH$LINK: INCHIKEY RZVAJINKPMORJF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004646; Organic compounds; Benzenoids; Phenols; 1-hydroxy-2-unsubstituted benzenoids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095659.txt b/BAFG/MSBNK-BAFG-CSL2311095659.txt index 92f7c451900..5c3c682ef52 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095659.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095659.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)NC1=CC=C(C=C1)O CH$IUPAC: InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10) CH$LINK: CAS 103-90-2 CH$LINK: INCHIKEY RZVAJINKPMORJF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004646; Organic compounds; Benzenoids; Phenols; 1-hydroxy-2-unsubstituted benzenoids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109566.txt b/BAFG/MSBNK-BAFG-CSL231109566.txt index 096622c5e9a..6b01cdd461f 100644 --- a/BAFG/MSBNK-BAFG-CSL231109566.txt +++ b/BAFG/MSBNK-BAFG-CSL231109566.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCCCC[N+](C)(C)C CH$IUPAC: InChI=1S/C19H42N/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4/h5-19H2,1-4H3/q+1 CH$LINK: CAS 6899-10-1 CH$LINK: INCHIKEY RLGQACBPNDBWTB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095660.txt b/BAFG/MSBNK-BAFG-CSL2311095660.txt index a507bfc2ab0..c18cbc8898c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095660.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095660.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)NC1=CC=C(C=C1)O CH$IUPAC: InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10) CH$LINK: CAS 103-90-2 CH$LINK: INCHIKEY RZVAJINKPMORJF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004646; Organic compounds; Benzenoids; Phenols; 1-hydroxy-2-unsubstituted benzenoids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095661.txt b/BAFG/MSBNK-BAFG-CSL2311095661.txt index 7b2a8460edc..631ff184a49 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095661.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095661.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)NC1=C(C(=C(C(=C1I)C(=O)O)I)NC(=O)C)I CH$IUPAC: InChI=1S/C11H9I3N2O4/c1-3(17)15-9-6(12)5(11(19)20)7(13)10(8(9)14)16-4(2)18/h1-2H3,(H,15,17)(H,16,18)(H,19,20) CH$LINK: CAS 117-96-4 CH$LINK: INCHIKEY YVPYQUNUQOZFHG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095662.txt b/BAFG/MSBNK-BAFG-CSL2311095662.txt index f5d23bf8ff2..5f84c5bfd27 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095662.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095662.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)NC1=C(C(=C(C(=C1I)C(=O)O)I)NC(=O)C)I CH$IUPAC: InChI=1S/C11H9I3N2O4/c1-3(17)15-9-6(12)5(11(19)20)7(13)10(8(9)14)16-4(2)18/h1-2H3,(H,15,17)(H,16,18)(H,19,20) CH$LINK: CAS 117-96-4 CH$LINK: INCHIKEY YVPYQUNUQOZFHG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095663.txt b/BAFG/MSBNK-BAFG-CSL2311095663.txt index 5fda4cdafde..9b250493c54 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095663.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095663.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)NC1=C(C(=C(C(=C1I)C(=O)O)I)NC(=O)C)I CH$IUPAC: InChI=1S/C11H9I3N2O4/c1-3(17)15-9-6(12)5(11(19)20)7(13)10(8(9)14)16-4(2)18/h1-2H3,(H,15,17)(H,16,18)(H,19,20) CH$LINK: CAS 117-96-4 CH$LINK: INCHIKEY YVPYQUNUQOZFHG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095664.txt b/BAFG/MSBNK-BAFG-CSL2311095664.txt index 86cfb5aad24..6c30a7999ba 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095664.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095664.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)NC1=C(C(=C(C(=C1I)C(=O)O)I)NC(=O)C)I CH$IUPAC: InChI=1S/C11H9I3N2O4/c1-3(17)15-9-6(12)5(11(19)20)7(13)10(8(9)14)16-4(2)18/h1-2H3,(H,15,17)(H,16,18)(H,19,20) CH$LINK: CAS 117-96-4 CH$LINK: INCHIKEY YVPYQUNUQOZFHG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095665.txt b/BAFG/MSBNK-BAFG-CSL2311095665.txt index f30db8cbbe9..0a595c669c0 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095665.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095665.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)NC1=C(C(=C(C(=C1I)C(=O)O)I)NC(=O)C)I CH$IUPAC: InChI=1S/C11H9I3N2O4/c1-3(17)15-9-6(12)5(11(19)20)7(13)10(8(9)14)16-4(2)18/h1-2H3,(H,15,17)(H,16,18)(H,19,20) CH$LINK: CAS 117-96-4 CH$LINK: INCHIKEY YVPYQUNUQOZFHG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095666.txt b/BAFG/MSBNK-BAFG-CSL2311095666.txt index 5312a3be906..3054ec3f7ba 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095666.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095666.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)NC1=C(C(=C(C(=C1I)C(=O)O)I)NC(=O)C)I CH$IUPAC: InChI=1S/C11H9I3N2O4/c1-3(17)15-9-6(12)5(11(19)20)7(13)10(8(9)14)16-4(2)18/h1-2H3,(H,15,17)(H,16,18)(H,19,20) CH$LINK: CAS 117-96-4 CH$LINK: INCHIKEY YVPYQUNUQOZFHG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095667.txt b/BAFG/MSBNK-BAFG-CSL2311095667.txt index f10e74fc940..614a9f88b50 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095667.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095667.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)NC1=C(C(=C(C(=C1I)C(=O)O)I)NC(=O)C)I CH$IUPAC: InChI=1S/C11H9I3N2O4/c1-3(17)15-9-6(12)5(11(19)20)7(13)10(8(9)14)16-4(2)18/h1-2H3,(H,15,17)(H,16,18)(H,19,20) CH$LINK: CAS 117-96-4 CH$LINK: INCHIKEY YVPYQUNUQOZFHG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095668.txt b/BAFG/MSBNK-BAFG-CSL2311095668.txt index fcddb978eab..02eb5f461e7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095668.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095668.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)NC1=C(C(=C(C(=C1I)C(=O)O)I)NC(=O)C)I CH$IUPAC: InChI=1S/C11H9I3N2O4/c1-3(17)15-9-6(12)5(11(19)20)7(13)10(8(9)14)16-4(2)18/h1-2H3,(H,15,17)(H,16,18)(H,19,20) CH$LINK: CAS 117-96-4 CH$LINK: INCHIKEY YVPYQUNUQOZFHG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095669.txt b/BAFG/MSBNK-BAFG-CSL2311095669.txt index fcb2ac100b1..00491680462 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095669.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095669.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)NC1=C(C(=C(C(=C1I)C(=O)O)I)NC(=O)C)I CH$IUPAC: InChI=1S/C11H9I3N2O4/c1-3(17)15-9-6(12)5(11(19)20)7(13)10(8(9)14)16-4(2)18/h1-2H3,(H,15,17)(H,16,18)(H,19,20) CH$LINK: CAS 117-96-4 CH$LINK: INCHIKEY YVPYQUNUQOZFHG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109567.txt b/BAFG/MSBNK-BAFG-CSL231109567.txt index 5b34ec434ca..351a4881b2e 100644 --- a/BAFG/MSBNK-BAFG-CSL231109567.txt +++ b/BAFG/MSBNK-BAFG-CSL231109567.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCCCC[N+](C)(C)C CH$IUPAC: InChI=1S/C19H42N/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4/h5-19H2,1-4H3/q+1 CH$LINK: CAS 6899-10-1 CH$LINK: INCHIKEY RLGQACBPNDBWTB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095670.txt b/BAFG/MSBNK-BAFG-CSL2311095670.txt index 8a04a243433..44025a7aae9 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095670.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095670.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)NC1=C(C(=C(C(=C1I)C(=O)O)I)NC(=O)C)I CH$IUPAC: InChI=1S/C11H9I3N2O4/c1-3(17)15-9-6(12)5(11(19)20)7(13)10(8(9)14)16-4(2)18/h1-2H3,(H,15,17)(H,16,18)(H,19,20) CH$LINK: CAS 117-96-4 CH$LINK: INCHIKEY YVPYQUNUQOZFHG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095671.txt b/BAFG/MSBNK-BAFG-CSL2311095671.txt index add3d03c72a..1908000daa9 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095671.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095671.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)NC1=C(C(=C(C(=C1I)C(=O)O)I)NC(=O)C)I CH$IUPAC: InChI=1S/C11H9I3N2O4/c1-3(17)15-9-6(12)5(11(19)20)7(13)10(8(9)14)16-4(2)18/h1-2H3,(H,15,17)(H,16,18)(H,19,20) CH$LINK: CAS 117-96-4 CH$LINK: INCHIKEY YVPYQUNUQOZFHG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095672.txt b/BAFG/MSBNK-BAFG-CSL2311095672.txt index c7db129a0d2..98a3f8e9dec 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095672.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095672.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)NC1=C(C(=C(C(=C1I)C(=O)O)I)NC(=O)C)I CH$IUPAC: InChI=1S/C11H9I3N2O4/c1-3(17)15-9-6(12)5(11(19)20)7(13)10(8(9)14)16-4(2)18/h1-2H3,(H,15,17)(H,16,18)(H,19,20) CH$LINK: CAS 117-96-4 CH$LINK: INCHIKEY YVPYQUNUQOZFHG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095673.txt b/BAFG/MSBNK-BAFG-CSL2311095673.txt index 07f8e309e48..fb539ef31bc 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095673.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095673.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)NC1=C(C(=C(C(=C1I)C(=O)O)I)NC(=O)C)I CH$IUPAC: InChI=1S/C11H9I3N2O4/c1-3(17)15-9-6(12)5(11(19)20)7(13)10(8(9)14)16-4(2)18/h1-2H3,(H,15,17)(H,16,18)(H,19,20) CH$LINK: CAS 117-96-4 CH$LINK: INCHIKEY YVPYQUNUQOZFHG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095674.txt b/BAFG/MSBNK-BAFG-CSL2311095674.txt index 81c1a0d7faf..75d7647eeb8 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095674.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095674.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)NC1=C(C(=C(C(=C1I)C(=O)O)I)NC(=O)C)I CH$IUPAC: InChI=1S/C11H9I3N2O4/c1-3(17)15-9-6(12)5(11(19)20)7(13)10(8(9)14)16-4(2)18/h1-2H3,(H,15,17)(H,16,18)(H,19,20) CH$LINK: CAS 117-96-4 CH$LINK: INCHIKEY YVPYQUNUQOZFHG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095675.txt b/BAFG/MSBNK-BAFG-CSL2311095675.txt index cc84627e972..2ee1d001566 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095675.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095675.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)NC1=C(C(=C(C(=C1I)C(=O)O)I)NC(=O)C)I CH$IUPAC: InChI=1S/C11H9I3N2O4/c1-3(17)15-9-6(12)5(11(19)20)7(13)10(8(9)14)16-4(2)18/h1-2H3,(H,15,17)(H,16,18)(H,19,20) CH$LINK: CAS 117-96-4 CH$LINK: INCHIKEY YVPYQUNUQOZFHG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095676.txt b/BAFG/MSBNK-BAFG-CSL2311095676.txt index bdc3dad1442..8e059549d82 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095676.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095676.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C(Nc1ccccc1)Nc2ccccc2 CH$IUPAC: InChI=1S/C13H12N2O/c16-13(14-11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h1-10H,(H2,14,15,16) CH$LINK: CAS 102-07-8 CH$LINK: INCHIKEY GWEHVDNNLFDJLR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095677.txt b/BAFG/MSBNK-BAFG-CSL2311095677.txt index 1654d360d6a..0b5b5c35ce1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095677.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095677.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C(Nc1ccccc1)Nc2ccccc2 CH$IUPAC: InChI=1S/C13H12N2O/c16-13(14-11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h1-10H,(H2,14,15,16) CH$LINK: CAS 102-07-8 CH$LINK: INCHIKEY GWEHVDNNLFDJLR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095678.txt b/BAFG/MSBNK-BAFG-CSL2311095678.txt index bcaabb3411f..f87459f4de9 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095678.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095678.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C(Nc1ccccc1)Nc2ccccc2 CH$IUPAC: InChI=1S/C13H12N2O/c16-13(14-11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h1-10H,(H2,14,15,16) CH$LINK: CAS 102-07-8 CH$LINK: INCHIKEY GWEHVDNNLFDJLR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095679.txt b/BAFG/MSBNK-BAFG-CSL2311095679.txt index ad49dc0544f..25783bb75b6 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095679.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095679.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C(Nc1ccccc1)Nc2ccccc2 CH$IUPAC: InChI=1S/C13H12N2O/c16-13(14-11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h1-10H,(H2,14,15,16) CH$LINK: CAS 102-07-8 CH$LINK: INCHIKEY GWEHVDNNLFDJLR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109568.txt b/BAFG/MSBNK-BAFG-CSL231109568.txt index 78840c19682..22a48ab290e 100644 --- a/BAFG/MSBNK-BAFG-CSL231109568.txt +++ b/BAFG/MSBNK-BAFG-CSL231109568.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCCCC[N+](C)(C)C CH$IUPAC: InChI=1S/C19H42N/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4/h5-19H2,1-4H3/q+1 CH$LINK: CAS 6899-10-1 CH$LINK: INCHIKEY RLGQACBPNDBWTB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095680.txt b/BAFG/MSBNK-BAFG-CSL2311095680.txt index 15ae1562e8b..1c0b98edb6b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095680.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095680.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C(Nc1ccccc1)Nc2ccccc2 CH$IUPAC: InChI=1S/C13H12N2O/c16-13(14-11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h1-10H,(H2,14,15,16) CH$LINK: CAS 102-07-8 CH$LINK: INCHIKEY GWEHVDNNLFDJLR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095681.txt b/BAFG/MSBNK-BAFG-CSL2311095681.txt index e64394adfed..603be0f962e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095681.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095681.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C(Nc1ccccc1)Nc2ccccc2 CH$IUPAC: InChI=1S/C13H12N2O/c16-13(14-11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h1-10H,(H2,14,15,16) CH$LINK: CAS 102-07-8 CH$LINK: INCHIKEY GWEHVDNNLFDJLR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095682.txt b/BAFG/MSBNK-BAFG-CSL2311095682.txt index 636aec52839..87ad45b9972 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095682.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095682.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C(Nc1ccccc1)Nc2ccccc2 CH$IUPAC: InChI=1S/C13H12N2O/c16-13(14-11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h1-10H,(H2,14,15,16) CH$LINK: CAS 102-07-8 CH$LINK: INCHIKEY GWEHVDNNLFDJLR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095683.txt b/BAFG/MSBNK-BAFG-CSL2311095683.txt index 0bb8c241976..674cc8aaef1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095683.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095683.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C(Nc1ccccc1)Nc2ccccc2 CH$IUPAC: InChI=1S/C13H12N2O/c16-13(14-11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h1-10H,(H2,14,15,16) CH$LINK: CAS 102-07-8 CH$LINK: INCHIKEY GWEHVDNNLFDJLR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095684.txt b/BAFG/MSBNK-BAFG-CSL2311095684.txt index 2a59dcfb6cb..90e07ffbaf9 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095684.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095684.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C(Nc1ccccc1)Nc2ccccc2 CH$IUPAC: InChI=1S/C13H12N2O/c16-13(14-11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h1-10H,(H2,14,15,16) CH$LINK: CAS 102-07-8 CH$LINK: INCHIKEY GWEHVDNNLFDJLR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095685.txt b/BAFG/MSBNK-BAFG-CSL2311095685.txt index d65ed47b876..775a24f9651 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095685.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095685.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C(Nc1ccccc1)Nc2ccccc2 CH$IUPAC: InChI=1S/C13H12N2O/c16-13(14-11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h1-10H,(H2,14,15,16) CH$LINK: CAS 102-07-8 CH$LINK: INCHIKEY GWEHVDNNLFDJLR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095686.txt b/BAFG/MSBNK-BAFG-CSL2311095686.txt index 384fab8baed..f715a76498d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095686.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095686.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C(Nc1ccccc1)Nc2ccccc2 CH$IUPAC: InChI=1S/C13H12N2O/c16-13(14-11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h1-10H,(H2,14,15,16) CH$LINK: CAS 102-07-8 CH$LINK: INCHIKEY GWEHVDNNLFDJLR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095687.txt b/BAFG/MSBNK-BAFG-CSL2311095687.txt index 32a40a8c092..9b001876a01 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095687.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095687.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C(Nc1ccccc1)Nc2ccccc2 CH$IUPAC: InChI=1S/C13H12N2O/c16-13(14-11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h1-10H,(H2,14,15,16) CH$LINK: CAS 102-07-8 CH$LINK: INCHIKEY GWEHVDNNLFDJLR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095688.txt b/BAFG/MSBNK-BAFG-CSL2311095688.txt index 98591541e3e..fe9e10452b2 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095688.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095688.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C(Nc1ccccc1)Nc2ccccc2 CH$IUPAC: InChI=1S/C13H12N2O/c16-13(14-11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h1-10H,(H2,14,15,16) CH$LINK: CAS 102-07-8 CH$LINK: INCHIKEY GWEHVDNNLFDJLR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095689.txt b/BAFG/MSBNK-BAFG-CSL2311095689.txt index df84c5c161c..3cf5a043149 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095689.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095689.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C(Nc1ccccc1)Nc2ccccc2 CH$IUPAC: InChI=1S/C13H12N2O/c16-13(14-11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h1-10H,(H2,14,15,16) CH$LINK: CAS 102-07-8 CH$LINK: INCHIKEY GWEHVDNNLFDJLR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109569.txt b/BAFG/MSBNK-BAFG-CSL231109569.txt index c1b2cfe2cfd..86c8e8c1068 100644 --- a/BAFG/MSBNK-BAFG-CSL231109569.txt +++ b/BAFG/MSBNK-BAFG-CSL231109569.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[N+](CC)(CC)CC CH$IUPAC: InChI=1S/C8H20N/c1-5-9(6-2,7-3)8-4/h5-8H2,1-4H3/q+1 CH$LINK: CAS 66-40-0 CH$LINK: INCHIKEY CBXCPBUEXACCNR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095690.txt b/BAFG/MSBNK-BAFG-CSL2311095690.txt index f38835baf67..cd7e761f782 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095690.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095690.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C(Nc1ccccc1)Nc2ccccc2 CH$IUPAC: InChI=1S/C13H12N2O/c16-13(14-11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h1-10H,(H2,14,15,16) CH$LINK: CAS 102-07-8 CH$LINK: INCHIKEY GWEHVDNNLFDJLR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095691.txt b/BAFG/MSBNK-BAFG-CSL2311095691.txt index 782d5ded240..26113a08ae3 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095691.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095691.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C(Nc1ccccc1)Nc2ccccc2 CH$IUPAC: InChI=1S/C13H12N2O/c16-13(14-11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h1-10H,(H2,14,15,16) CH$LINK: CAS 102-07-8 CH$LINK: INCHIKEY GWEHVDNNLFDJLR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095692.txt b/BAFG/MSBNK-BAFG-CSL2311095692.txt index 68348a38be5..ad6654acb44 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095692.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095692.txt @@ -15,6 +15,7 @@ CH$SMILES: COC[P](=O)(c1ccccc1)c2ccccc2 CH$IUPAC: InChI=1S/C14H15O2P/c1-16-12-17(15,13-8-4-2-5-9-13)14-10-6-3-7-11-14/h2-11H,12H2,1H3 CH$LINK: CAS 4455-77-0 CH$LINK: INCHIKEY OEPKDBQOTLDTNC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095693.txt b/BAFG/MSBNK-BAFG-CSL2311095693.txt index 779e8d723ae..a5e0fdc4ee7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095693.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095693.txt @@ -15,6 +15,7 @@ CH$SMILES: COC[P](=O)(c1ccccc1)c2ccccc2 CH$IUPAC: InChI=1S/C14H15O2P/c1-16-12-17(15,13-8-4-2-5-9-13)14-10-6-3-7-11-14/h2-11H,12H2,1H3 CH$LINK: CAS 4455-77-0 CH$LINK: INCHIKEY OEPKDBQOTLDTNC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095694.txt b/BAFG/MSBNK-BAFG-CSL2311095694.txt index 0e7aedd8c9d..a631f371bd7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095694.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095694.txt @@ -15,6 +15,7 @@ CH$SMILES: COC[P](=O)(c1ccccc1)c2ccccc2 CH$IUPAC: InChI=1S/C14H15O2P/c1-16-12-17(15,13-8-4-2-5-9-13)14-10-6-3-7-11-14/h2-11H,12H2,1H3 CH$LINK: CAS 4455-77-0 CH$LINK: INCHIKEY OEPKDBQOTLDTNC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095695.txt b/BAFG/MSBNK-BAFG-CSL2311095695.txt index ac1337e238a..5aaea0154d0 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095695.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095695.txt @@ -15,6 +15,7 @@ CH$SMILES: COC[P](=O)(c1ccccc1)c2ccccc2 CH$IUPAC: InChI=1S/C14H15O2P/c1-16-12-17(15,13-8-4-2-5-9-13)14-10-6-3-7-11-14/h2-11H,12H2,1H3 CH$LINK: CAS 4455-77-0 CH$LINK: INCHIKEY OEPKDBQOTLDTNC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095696.txt b/BAFG/MSBNK-BAFG-CSL2311095696.txt index 6e65c071ad3..8f747abafbc 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095696.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095696.txt @@ -15,6 +15,7 @@ CH$SMILES: COC[P](=O)(c1ccccc1)c2ccccc2 CH$IUPAC: InChI=1S/C14H15O2P/c1-16-12-17(15,13-8-4-2-5-9-13)14-10-6-3-7-11-14/h2-11H,12H2,1H3 CH$LINK: CAS 4455-77-0 CH$LINK: INCHIKEY OEPKDBQOTLDTNC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095697.txt b/BAFG/MSBNK-BAFG-CSL2311095697.txt index 811d5ed69e5..5eac2725359 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095697.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095697.txt @@ -15,6 +15,7 @@ CH$SMILES: COC[P](=O)(c1ccccc1)c2ccccc2 CH$IUPAC: InChI=1S/C14H15O2P/c1-16-12-17(15,13-8-4-2-5-9-13)14-10-6-3-7-11-14/h2-11H,12H2,1H3 CH$LINK: CAS 4455-77-0 CH$LINK: INCHIKEY OEPKDBQOTLDTNC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095698.txt b/BAFG/MSBNK-BAFG-CSL2311095698.txt index ca7165b57f3..5c433168555 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095698.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095698.txt @@ -15,6 +15,7 @@ CH$SMILES: COC[P](=O)(c1ccccc1)c2ccccc2 CH$IUPAC: InChI=1S/C14H15O2P/c1-16-12-17(15,13-8-4-2-5-9-13)14-10-6-3-7-11-14/h2-11H,12H2,1H3 CH$LINK: CAS 4455-77-0 CH$LINK: INCHIKEY OEPKDBQOTLDTNC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095699.txt b/BAFG/MSBNK-BAFG-CSL2311095699.txt index 96fe821d0e1..a0da42ceb0a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095699.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095699.txt @@ -15,6 +15,7 @@ CH$SMILES: COC[P](=O)(c1ccccc1)c2ccccc2 CH$IUPAC: InChI=1S/C14H15O2P/c1-16-12-17(15,13-8-4-2-5-9-13)14-10-6-3-7-11-14/h2-11H,12H2,1H3 CH$LINK: CAS 4455-77-0 CH$LINK: INCHIKEY OEPKDBQOTLDTNC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23110957.txt b/BAFG/MSBNK-BAFG-CSL23110957.txt index 471b353697b..3c3a4b1032c 100644 --- a/BAFG/MSBNK-BAFG-CSL23110957.txt +++ b/BAFG/MSBNK-BAFG-CSL23110957.txt @@ -13,6 +13,7 @@ CH$EXACT_MASS: 254.1903 CH$SMILES: CC(c1ccccc1)C(c2ccccc2)[N+](C)(C)C CH$IUPAC: InChI=1S/C18H24N/c1-15(16-11-7-5-8-12-16)18(19(2,3)4)17-13-9-6-10-14-17/h5-15,18H,1-4H3/q+1 CH$LINK: INCHIKEY UAMJPHUIMPFLOK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000253; Organic compounds; Phenylpropanoids and polyketides; Stilbenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109570.txt b/BAFG/MSBNK-BAFG-CSL231109570.txt index 7367d79213d..5382de8353c 100644 --- a/BAFG/MSBNK-BAFG-CSL231109570.txt +++ b/BAFG/MSBNK-BAFG-CSL231109570.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[N+](CC)(CC)CC CH$IUPAC: InChI=1S/C8H20N/c1-5-9(6-2,7-3)8-4/h5-8H2,1-4H3/q+1 CH$LINK: CAS 66-40-0 CH$LINK: INCHIKEY CBXCPBUEXACCNR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095700.txt b/BAFG/MSBNK-BAFG-CSL2311095700.txt index b345c8162d1..e5ada25d5f3 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095700.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095700.txt @@ -15,6 +15,7 @@ CH$SMILES: COC[P](=O)(c1ccccc1)c2ccccc2 CH$IUPAC: InChI=1S/C14H15O2P/c1-16-12-17(15,13-8-4-2-5-9-13)14-10-6-3-7-11-14/h2-11H,12H2,1H3 CH$LINK: CAS 4455-77-0 CH$LINK: INCHIKEY OEPKDBQOTLDTNC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095701.txt b/BAFG/MSBNK-BAFG-CSL2311095701.txt index 1ef7c5ec0cd..610bab67d45 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095701.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095701.txt @@ -15,6 +15,7 @@ CH$SMILES: COC[P](=O)(c1ccccc1)c2ccccc2 CH$IUPAC: InChI=1S/C14H15O2P/c1-16-12-17(15,13-8-4-2-5-9-13)14-10-6-3-7-11-14/h2-11H,12H2,1H3 CH$LINK: CAS 4455-77-0 CH$LINK: INCHIKEY OEPKDBQOTLDTNC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095702.txt b/BAFG/MSBNK-BAFG-CSL2311095702.txt index 6160cde6acf..0b9ac5ebcea 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095702.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095702.txt @@ -15,6 +15,7 @@ CH$SMILES: COC[P](=O)(c1ccccc1)c2ccccc2 CH$IUPAC: InChI=1S/C14H15O2P/c1-16-12-17(15,13-8-4-2-5-9-13)14-10-6-3-7-11-14/h2-11H,12H2,1H3 CH$LINK: CAS 4455-77-0 CH$LINK: INCHIKEY OEPKDBQOTLDTNC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095703.txt b/BAFG/MSBNK-BAFG-CSL2311095703.txt index 463c471b6fa..59310800c41 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095703.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095703.txt @@ -15,6 +15,7 @@ CH$SMILES: COC[P](=O)(c1ccccc1)c2ccccc2 CH$IUPAC: InChI=1S/C14H15O2P/c1-16-12-17(15,13-8-4-2-5-9-13)14-10-6-3-7-11-14/h2-11H,12H2,1H3 CH$LINK: CAS 4455-77-0 CH$LINK: INCHIKEY OEPKDBQOTLDTNC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095704.txt b/BAFG/MSBNK-BAFG-CSL2311095704.txt index 18315e4f223..82af4e0dff8 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095704.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095704.txt @@ -15,6 +15,7 @@ CH$SMILES: COC[P](=O)(c1ccccc1)c2ccccc2 CH$IUPAC: InChI=1S/C14H15O2P/c1-16-12-17(15,13-8-4-2-5-9-13)14-10-6-3-7-11-14/h2-11H,12H2,1H3 CH$LINK: CAS 4455-77-0 CH$LINK: INCHIKEY OEPKDBQOTLDTNC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095705.txt b/BAFG/MSBNK-BAFG-CSL2311095705.txt index c882c57841a..361c49092b9 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095705.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095705.txt @@ -15,6 +15,7 @@ CH$SMILES: COC[P](=O)(c1ccccc1)c2ccccc2 CH$IUPAC: InChI=1S/C14H15O2P/c1-16-12-17(15,13-8-4-2-5-9-13)14-10-6-3-7-11-14/h2-11H,12H2,1H3 CH$LINK: CAS 4455-77-0 CH$LINK: INCHIKEY OEPKDBQOTLDTNC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095706.txt b/BAFG/MSBNK-BAFG-CSL2311095706.txt index 781ab8143a5..aaf6a770ac4 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095706.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095706.txt @@ -15,6 +15,7 @@ CH$SMILES: COC[P](=O)(c1ccccc1)c2ccccc2 CH$IUPAC: InChI=1S/C14H15O2P/c1-16-12-17(15,13-8-4-2-5-9-13)14-10-6-3-7-11-14/h2-11H,12H2,1H3 CH$LINK: CAS 4455-77-0 CH$LINK: INCHIKEY OEPKDBQOTLDTNC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095707.txt b/BAFG/MSBNK-BAFG-CSL2311095707.txt index 61b3c5eda69..d28651ee7d2 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095707.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095707.txt @@ -15,6 +15,7 @@ CH$SMILES: COC[P](=O)(c1ccccc1)c2ccccc2 CH$IUPAC: InChI=1S/C14H15O2P/c1-16-12-17(15,13-8-4-2-5-9-13)14-10-6-3-7-11-14/h2-11H,12H2,1H3 CH$LINK: CAS 4455-77-0 CH$LINK: INCHIKEY OEPKDBQOTLDTNC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095708.txt b/BAFG/MSBNK-BAFG-CSL2311095708.txt index c1886a0dfe9..639cf96d464 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095708.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095708.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)Nc1ccccc1 CH$IUPAC: InChI=1S/C8H9NO/c1-7(10)9-8-5-3-2-4-6-8/h2-6H,1H3,(H,9,10) CH$LINK: CAS 103-84-4 CH$LINK: INCHIKEY FZERHIULMFGESH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095709.txt b/BAFG/MSBNK-BAFG-CSL2311095709.txt index fe283f6ff7a..1cb51f8b60a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095709.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095709.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)Nc1ccccc1 CH$IUPAC: InChI=1S/C8H9NO/c1-7(10)9-8-5-3-2-4-6-8/h2-6H,1H3,(H,9,10) CH$LINK: CAS 103-84-4 CH$LINK: INCHIKEY FZERHIULMFGESH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109571.txt b/BAFG/MSBNK-BAFG-CSL231109571.txt index 92ccd591e24..f84f5645514 100644 --- a/BAFG/MSBNK-BAFG-CSL231109571.txt +++ b/BAFG/MSBNK-BAFG-CSL231109571.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[N+](CC)(CC)CC CH$IUPAC: InChI=1S/C8H20N/c1-5-9(6-2,7-3)8-4/h5-8H2,1-4H3/q+1 CH$LINK: CAS 66-40-0 CH$LINK: INCHIKEY CBXCPBUEXACCNR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095710.txt b/BAFG/MSBNK-BAFG-CSL2311095710.txt index e758d2c6e0a..ae6cd3352a2 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095710.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095710.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)Nc1ccccc1 CH$IUPAC: InChI=1S/C8H9NO/c1-7(10)9-8-5-3-2-4-6-8/h2-6H,1H3,(H,9,10) CH$LINK: CAS 103-84-4 CH$LINK: INCHIKEY FZERHIULMFGESH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095711.txt b/BAFG/MSBNK-BAFG-CSL2311095711.txt index d672e59422c..9b276764509 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095711.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095711.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)Nc1ccccc1 CH$IUPAC: InChI=1S/C8H9NO/c1-7(10)9-8-5-3-2-4-6-8/h2-6H,1H3,(H,9,10) CH$LINK: CAS 103-84-4 CH$LINK: INCHIKEY FZERHIULMFGESH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095712.txt b/BAFG/MSBNK-BAFG-CSL2311095712.txt index 44a76defe28..8075edb9201 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095712.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095712.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)Nc1ccccc1 CH$IUPAC: InChI=1S/C8H9NO/c1-7(10)9-8-5-3-2-4-6-8/h2-6H,1H3,(H,9,10) CH$LINK: CAS 103-84-4 CH$LINK: INCHIKEY FZERHIULMFGESH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095713.txt b/BAFG/MSBNK-BAFG-CSL2311095713.txt index 00b55576422..22d99c11c0f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095713.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095713.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)Nc1ccccc1 CH$IUPAC: InChI=1S/C8H9NO/c1-7(10)9-8-5-3-2-4-6-8/h2-6H,1H3,(H,9,10) CH$LINK: CAS 103-84-4 CH$LINK: INCHIKEY FZERHIULMFGESH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095714.txt b/BAFG/MSBNK-BAFG-CSL2311095714.txt index c20c0264918..31a22f84f9e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095714.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095714.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)Nc1ccccc1 CH$IUPAC: InChI=1S/C8H9NO/c1-7(10)9-8-5-3-2-4-6-8/h2-6H,1H3,(H,9,10) CH$LINK: CAS 103-84-4 CH$LINK: INCHIKEY FZERHIULMFGESH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095715.txt b/BAFG/MSBNK-BAFG-CSL2311095715.txt index c6afbbb347b..017354f5500 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095715.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095715.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)Nc1ccccc1 CH$IUPAC: InChI=1S/C8H9NO/c1-7(10)9-8-5-3-2-4-6-8/h2-6H,1H3,(H,9,10) CH$LINK: CAS 103-84-4 CH$LINK: INCHIKEY FZERHIULMFGESH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095716.txt b/BAFG/MSBNK-BAFG-CSL2311095716.txt index d5398944587..96deb83d284 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095716.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095716.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)Nc1ccccc1 CH$IUPAC: InChI=1S/C8H9NO/c1-7(10)9-8-5-3-2-4-6-8/h2-6H,1H3,(H,9,10) CH$LINK: CAS 103-84-4 CH$LINK: INCHIKEY FZERHIULMFGESH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095717.txt b/BAFG/MSBNK-BAFG-CSL2311095717.txt index 8d795fec943..4053cd2993e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095717.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095717.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)Nc1ccccc1 CH$IUPAC: InChI=1S/C8H9NO/c1-7(10)9-8-5-3-2-4-6-8/h2-6H,1H3,(H,9,10) CH$LINK: CAS 103-84-4 CH$LINK: INCHIKEY FZERHIULMFGESH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095718.txt b/BAFG/MSBNK-BAFG-CSL2311095718.txt index 0eca5b148fb..80cf3ec227c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095718.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095718.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)Nc1ccccc1 CH$IUPAC: InChI=1S/C8H9NO/c1-7(10)9-8-5-3-2-4-6-8/h2-6H,1H3,(H,9,10) CH$LINK: CAS 103-84-4 CH$LINK: INCHIKEY FZERHIULMFGESH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095719.txt b/BAFG/MSBNK-BAFG-CSL2311095719.txt index e11b6a70396..2b3604e4a6d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095719.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095719.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)Nc1ccccc1 CH$IUPAC: InChI=1S/C8H9NO/c1-7(10)9-8-5-3-2-4-6-8/h2-6H,1H3,(H,9,10) CH$LINK: CAS 103-84-4 CH$LINK: INCHIKEY FZERHIULMFGESH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109572.txt b/BAFG/MSBNK-BAFG-CSL231109572.txt index 11f6fe84dd9..2c4c2fdb96c 100644 --- a/BAFG/MSBNK-BAFG-CSL231109572.txt +++ b/BAFG/MSBNK-BAFG-CSL231109572.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[N+](CC)(CC)CC CH$IUPAC: InChI=1S/C8H20N/c1-5-9(6-2,7-3)8-4/h5-8H2,1-4H3/q+1 CH$LINK: CAS 66-40-0 CH$LINK: INCHIKEY CBXCPBUEXACCNR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095720.txt b/BAFG/MSBNK-BAFG-CSL2311095720.txt index 972b68ac467..00cdd2e5b28 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095720.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095720.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)Nc1ccccc1 CH$IUPAC: InChI=1S/C8H9NO/c1-7(10)9-8-5-3-2-4-6-8/h2-6H,1H3,(H,9,10) CH$LINK: CAS 103-84-4 CH$LINK: INCHIKEY FZERHIULMFGESH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095721.txt b/BAFG/MSBNK-BAFG-CSL2311095721.txt index e623fa3f372..5095ebdd2ee 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095721.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095721.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)Nc1ccccc1 CH$IUPAC: InChI=1S/C8H9NO/c1-7(10)9-8-5-3-2-4-6-8/h2-6H,1H3,(H,9,10) CH$LINK: CAS 103-84-4 CH$LINK: INCHIKEY FZERHIULMFGESH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095722.txt b/BAFG/MSBNK-BAFG-CSL2311095722.txt index bb0041469f6..f57588c9070 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095722.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095722.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)Nc1ccccc1 CH$IUPAC: InChI=1S/C8H9NO/c1-7(10)9-8-5-3-2-4-6-8/h2-6H,1H3,(H,9,10) CH$LINK: CAS 103-84-4 CH$LINK: INCHIKEY FZERHIULMFGESH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095723.txt b/BAFG/MSBNK-BAFG-CSL2311095723.txt index 842b2ff5f4f..509fa16d32e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095723.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095723.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C([C@@H]1O[C@H](N2C=CC(N)=NC2=O)CS1)O CH$IUPAC: InChI=1S/C8H9N3O4S/c9-4-1-2-11(8(14)10-4)5-3-16-7(15-5)6(12)13/h1-2,5,7H,3H2,(H,12,13)(H2,9,10,14)/t5-,7+/m0/s1 CH$LINK: CAS 173829-09-9 CH$LINK: INCHIKEY PIIRVEZNDVLYQA-CAHLUQPWSA-N +CH$LINK: ChemOnt CHEMONTID:0003737; Organic compounds; Nucleosides, nucleotides, and analogues; Nucleoside and nucleotide analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095724.txt b/BAFG/MSBNK-BAFG-CSL2311095724.txt index a41c598843f..055f77f4fed 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095724.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095724.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C([C@@H]1O[C@H](N2C=CC(N)=NC2=O)CS1)O CH$IUPAC: InChI=1S/C8H9N3O4S/c9-4-1-2-11(8(14)10-4)5-3-16-7(15-5)6(12)13/h1-2,5,7H,3H2,(H,12,13)(H2,9,10,14)/t5-,7+/m0/s1 CH$LINK: CAS 173829-09-9 CH$LINK: INCHIKEY PIIRVEZNDVLYQA-CAHLUQPWSA-N +CH$LINK: ChemOnt CHEMONTID:0003737; Organic compounds; Nucleosides, nucleotides, and analogues; Nucleoside and nucleotide analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095725.txt b/BAFG/MSBNK-BAFG-CSL2311095725.txt index 21ae0609cd5..20021113107 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095725.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095725.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C([C@@H]1O[C@H](N2C=CC(N)=NC2=O)CS1)O CH$IUPAC: InChI=1S/C8H9N3O4S/c9-4-1-2-11(8(14)10-4)5-3-16-7(15-5)6(12)13/h1-2,5,7H,3H2,(H,12,13)(H2,9,10,14)/t5-,7+/m0/s1 CH$LINK: CAS 173829-09-9 CH$LINK: INCHIKEY PIIRVEZNDVLYQA-CAHLUQPWSA-N +CH$LINK: ChemOnt CHEMONTID:0003737; Organic compounds; Nucleosides, nucleotides, and analogues; Nucleoside and nucleotide analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095726.txt b/BAFG/MSBNK-BAFG-CSL2311095726.txt index 90493486d0c..86123439be4 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095726.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095726.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C([C@@H]1O[C@H](N2C=CC(N)=NC2=O)CS1)O CH$IUPAC: InChI=1S/C8H9N3O4S/c9-4-1-2-11(8(14)10-4)5-3-16-7(15-5)6(12)13/h1-2,5,7H,3H2,(H,12,13)(H2,9,10,14)/t5-,7+/m0/s1 CH$LINK: CAS 173829-09-9 CH$LINK: INCHIKEY PIIRVEZNDVLYQA-CAHLUQPWSA-N +CH$LINK: ChemOnt CHEMONTID:0003737; Organic compounds; Nucleosides, nucleotides, and analogues; Nucleoside and nucleotide analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095727.txt b/BAFG/MSBNK-BAFG-CSL2311095727.txt index 0b4851c8f65..ea41042862d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095727.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095727.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C([C@@H]1O[C@H](N2C=CC(N)=NC2=O)CS1)O CH$IUPAC: InChI=1S/C8H9N3O4S/c9-4-1-2-11(8(14)10-4)5-3-16-7(15-5)6(12)13/h1-2,5,7H,3H2,(H,12,13)(H2,9,10,14)/t5-,7+/m0/s1 CH$LINK: CAS 173829-09-9 CH$LINK: INCHIKEY PIIRVEZNDVLYQA-CAHLUQPWSA-N +CH$LINK: ChemOnt CHEMONTID:0003737; Organic compounds; Nucleosides, nucleotides, and analogues; Nucleoside and nucleotide analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095728.txt b/BAFG/MSBNK-BAFG-CSL2311095728.txt index a29cbc9e5ef..e34187694b2 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095728.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095728.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C([C@@H]1O[C@H](N2C=CC(N)=NC2=O)CS1)O CH$IUPAC: InChI=1S/C8H9N3O4S/c9-4-1-2-11(8(14)10-4)5-3-16-7(15-5)6(12)13/h1-2,5,7H,3H2,(H,12,13)(H2,9,10,14)/t5-,7+/m0/s1 CH$LINK: CAS 173829-09-9 CH$LINK: INCHIKEY PIIRVEZNDVLYQA-CAHLUQPWSA-N +CH$LINK: ChemOnt CHEMONTID:0003737; Organic compounds; Nucleosides, nucleotides, and analogues; Nucleoside and nucleotide analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095729.txt b/BAFG/MSBNK-BAFG-CSL2311095729.txt index 862d6f404f5..b9be48c0a37 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095729.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095729.txt @@ -15,6 +15,7 @@ CH$SMILES: CSc1nc(NC(C)C)nc(NC(C)C)n1 CH$IUPAC: InChI=1S/C10H19N5S/c1-6(2)11-8-13-9(12-7(3)4)15-10(14-8)16-5/h6-7H,1-5H3,(H2,11,12,13,14,15) CH$LINK: CAS 7287-19-6 CH$LINK: INCHIKEY AAEVYOVXGOFMJO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004105; Organic compounds; Organoheterocyclic compounds; Triazines; 1,3,5-triazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109573.txt b/BAFG/MSBNK-BAFG-CSL231109573.txt index 41648e6d531..27da7be9311 100644 --- a/BAFG/MSBNK-BAFG-CSL231109573.txt +++ b/BAFG/MSBNK-BAFG-CSL231109573.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[N+](CC)(CC)CC CH$IUPAC: InChI=1S/C8H20N/c1-5-9(6-2,7-3)8-4/h5-8H2,1-4H3/q+1 CH$LINK: CAS 66-40-0 CH$LINK: INCHIKEY CBXCPBUEXACCNR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095730.txt b/BAFG/MSBNK-BAFG-CSL2311095730.txt index d25cdef862e..340222aa95e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095730.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095730.txt @@ -15,6 +15,7 @@ CH$SMILES: CSc1nc(NC(C)C)nc(NC(C)C)n1 CH$IUPAC: InChI=1S/C10H19N5S/c1-6(2)11-8-13-9(12-7(3)4)15-10(14-8)16-5/h6-7H,1-5H3,(H2,11,12,13,14,15) CH$LINK: CAS 7287-19-6 CH$LINK: INCHIKEY AAEVYOVXGOFMJO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004105; Organic compounds; Organoheterocyclic compounds; Triazines; 1,3,5-triazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095731.txt b/BAFG/MSBNK-BAFG-CSL2311095731.txt index 147bc785190..645f4a47ddf 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095731.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095731.txt @@ -15,6 +15,7 @@ CH$SMILES: CSc1nc(NC(C)C)nc(NC(C)C)n1 CH$IUPAC: InChI=1S/C10H19N5S/c1-6(2)11-8-13-9(12-7(3)4)15-10(14-8)16-5/h6-7H,1-5H3,(H2,11,12,13,14,15) CH$LINK: CAS 7287-19-6 CH$LINK: INCHIKEY AAEVYOVXGOFMJO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004105; Organic compounds; Organoheterocyclic compounds; Triazines; 1,3,5-triazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095732.txt b/BAFG/MSBNK-BAFG-CSL2311095732.txt index 0a36c28cab3..7e5ef61b2e8 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095732.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095732.txt @@ -15,6 +15,7 @@ CH$SMILES: CSc1nc(NC(C)C)nc(NC(C)C)n1 CH$IUPAC: InChI=1S/C10H19N5S/c1-6(2)11-8-13-9(12-7(3)4)15-10(14-8)16-5/h6-7H,1-5H3,(H2,11,12,13,14,15) CH$LINK: CAS 7287-19-6 CH$LINK: INCHIKEY AAEVYOVXGOFMJO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004105; Organic compounds; Organoheterocyclic compounds; Triazines; 1,3,5-triazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095733.txt b/BAFG/MSBNK-BAFG-CSL2311095733.txt index 3c2f72b9a1c..0849c5d5115 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095733.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095733.txt @@ -15,6 +15,7 @@ CH$SMILES: CSc1nc(NC(C)C)nc(NC(C)C)n1 CH$IUPAC: InChI=1S/C10H19N5S/c1-6(2)11-8-13-9(12-7(3)4)15-10(14-8)16-5/h6-7H,1-5H3,(H2,11,12,13,14,15) CH$LINK: CAS 7287-19-6 CH$LINK: INCHIKEY AAEVYOVXGOFMJO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004105; Organic compounds; Organoheterocyclic compounds; Triazines; 1,3,5-triazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095734.txt b/BAFG/MSBNK-BAFG-CSL2311095734.txt index 2dbe7c0d07a..fd3a92e8a48 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095734.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095734.txt @@ -15,6 +15,7 @@ CH$SMILES: CSc1nc(NC(C)C)nc(NC(C)C)n1 CH$IUPAC: InChI=1S/C10H19N5S/c1-6(2)11-8-13-9(12-7(3)4)15-10(14-8)16-5/h6-7H,1-5H3,(H2,11,12,13,14,15) CH$LINK: CAS 7287-19-6 CH$LINK: INCHIKEY AAEVYOVXGOFMJO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004105; Organic compounds; Organoheterocyclic compounds; Triazines; 1,3,5-triazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095735.txt b/BAFG/MSBNK-BAFG-CSL2311095735.txt index a702dd33f7b..d8578d4d553 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095735.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095735.txt @@ -15,6 +15,7 @@ CH$SMILES: CSc1nc(NC(C)C)nc(NC(C)C)n1 CH$IUPAC: InChI=1S/C10H19N5S/c1-6(2)11-8-13-9(12-7(3)4)15-10(14-8)16-5/h6-7H,1-5H3,(H2,11,12,13,14,15) CH$LINK: CAS 7287-19-6 CH$LINK: INCHIKEY AAEVYOVXGOFMJO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004105; Organic compounds; Organoheterocyclic compounds; Triazines; 1,3,5-triazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095736.txt b/BAFG/MSBNK-BAFG-CSL2311095736.txt index feddd0b7f7f..0ca1fb43750 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095736.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095736.txt @@ -15,6 +15,7 @@ CH$SMILES: CSc1nc(NC(C)C)nc(NC(C)C)n1 CH$IUPAC: InChI=1S/C10H19N5S/c1-6(2)11-8-13-9(12-7(3)4)15-10(14-8)16-5/h6-7H,1-5H3,(H2,11,12,13,14,15) CH$LINK: CAS 7287-19-6 CH$LINK: INCHIKEY AAEVYOVXGOFMJO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004105; Organic compounds; Organoheterocyclic compounds; Triazines; 1,3,5-triazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095737.txt b/BAFG/MSBNK-BAFG-CSL2311095737.txt index 7562d84166b..47ca20a687a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095737.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095737.txt @@ -15,6 +15,7 @@ CH$SMILES: CSc1nc(NC(C)C)nc(NC(C)C)n1 CH$IUPAC: InChI=1S/C10H19N5S/c1-6(2)11-8-13-9(12-7(3)4)15-10(14-8)16-5/h6-7H,1-5H3,(H2,11,12,13,14,15) CH$LINK: CAS 7287-19-6 CH$LINK: INCHIKEY AAEVYOVXGOFMJO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004105; Organic compounds; Organoheterocyclic compounds; Triazines; 1,3,5-triazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095738.txt b/BAFG/MSBNK-BAFG-CSL2311095738.txt index 768ff491b27..4b1c10463c3 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095738.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095738.txt @@ -15,6 +15,7 @@ CH$SMILES: CSc1nc(NC(C)C)nc(NC(C)C)n1 CH$IUPAC: InChI=1S/C10H19N5S/c1-6(2)11-8-13-9(12-7(3)4)15-10(14-8)16-5/h6-7H,1-5H3,(H2,11,12,13,14,15) CH$LINK: CAS 7287-19-6 CH$LINK: INCHIKEY AAEVYOVXGOFMJO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004105; Organic compounds; Organoheterocyclic compounds; Triazines; 1,3,5-triazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095739.txt b/BAFG/MSBNK-BAFG-CSL2311095739.txt index 8fcb0ee4e4b..c379a2c4abc 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095739.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095739.txt @@ -15,6 +15,7 @@ CH$SMILES: CSc1nc(NC(C)C)nc(NC(C)C)n1 CH$IUPAC: InChI=1S/C10H19N5S/c1-6(2)11-8-13-9(12-7(3)4)15-10(14-8)16-5/h6-7H,1-5H3,(H2,11,12,13,14,15) CH$LINK: CAS 7287-19-6 CH$LINK: INCHIKEY AAEVYOVXGOFMJO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004105; Organic compounds; Organoheterocyclic compounds; Triazines; 1,3,5-triazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109574.txt b/BAFG/MSBNK-BAFG-CSL231109574.txt index 594ebe77bc9..2f75e917736 100644 --- a/BAFG/MSBNK-BAFG-CSL231109574.txt +++ b/BAFG/MSBNK-BAFG-CSL231109574.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[N+](CC)(CC)CC CH$IUPAC: InChI=1S/C8H20N/c1-5-9(6-2,7-3)8-4/h5-8H2,1-4H3/q+1 CH$LINK: CAS 66-40-0 CH$LINK: INCHIKEY CBXCPBUEXACCNR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095740.txt b/BAFG/MSBNK-BAFG-CSL2311095740.txt index 0656f53d8da..115e86809aa 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095740.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095740.txt @@ -15,6 +15,7 @@ CH$SMILES: CSc1nc(NC(C)C)nc(NC(C)C)n1 CH$IUPAC: InChI=1S/C10H19N5S/c1-6(2)11-8-13-9(12-7(3)4)15-10(14-8)16-5/h6-7H,1-5H3,(H2,11,12,13,14,15) CH$LINK: CAS 7287-19-6 CH$LINK: INCHIKEY AAEVYOVXGOFMJO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004105; Organic compounds; Organoheterocyclic compounds; Triazines; 1,3,5-triazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095741.txt b/BAFG/MSBNK-BAFG-CSL2311095741.txt index e9ae56a4c52..1f70e87bb54 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095741.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095741.txt @@ -15,6 +15,7 @@ CH$SMILES: CSc1nc(NC(C)C)nc(NC(C)C)n1 CH$IUPAC: InChI=1S/C10H19N5S/c1-6(2)11-8-13-9(12-7(3)4)15-10(14-8)16-5/h6-7H,1-5H3,(H2,11,12,13,14,15) CH$LINK: CAS 7287-19-6 CH$LINK: INCHIKEY AAEVYOVXGOFMJO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004105; Organic compounds; Organoheterocyclic compounds; Triazines; 1,3,5-triazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095742.txt b/BAFG/MSBNK-BAFG-CSL2311095742.txt index 34064facf49..107a0c2321c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095742.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095742.txt @@ -15,6 +15,7 @@ CH$SMILES: CSc1nc(NC(C)C)nc(NC(C)C)n1 CH$IUPAC: InChI=1S/C10H19N5S/c1-6(2)11-8-13-9(12-7(3)4)15-10(14-8)16-5/h6-7H,1-5H3,(H2,11,12,13,14,15) CH$LINK: CAS 7287-19-6 CH$LINK: INCHIKEY AAEVYOVXGOFMJO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004105; Organic compounds; Organoheterocyclic compounds; Triazines; 1,3,5-triazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095743.txt b/BAFG/MSBNK-BAFG-CSL2311095743.txt index 6a0edac5360..a77e084390f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095743.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095743.txt @@ -15,6 +15,7 @@ CH$SMILES: CSc1nc(NC(C)C)nc(NC(C)C)n1 CH$IUPAC: InChI=1S/C10H19N5S/c1-6(2)11-8-13-9(12-7(3)4)15-10(14-8)16-5/h6-7H,1-5H3,(H2,11,12,13,14,15) CH$LINK: CAS 7287-19-6 CH$LINK: INCHIKEY AAEVYOVXGOFMJO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004105; Organic compounds; Organoheterocyclic compounds; Triazines; 1,3,5-triazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095744.txt b/BAFG/MSBNK-BAFG-CSL2311095744.txt index 2a5f5d6d806..fb302a1d1a5 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095744.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095744.txt @@ -15,6 +15,7 @@ CH$SMILES: CSc1nc(NC(C)C)nc(NC(C)C)n1 CH$IUPAC: InChI=1S/C10H19N5S/c1-6(2)11-8-13-9(12-7(3)4)15-10(14-8)16-5/h6-7H,1-5H3,(H2,11,12,13,14,15) CH$LINK: CAS 7287-19-6 CH$LINK: INCHIKEY AAEVYOVXGOFMJO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004105; Organic compounds; Organoheterocyclic compounds; Triazines; 1,3,5-triazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095745.txt b/BAFG/MSBNK-BAFG-CSL2311095745.txt index 78cb38c12a6..dac6e0b8ad7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095745.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095745.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)Nc1[nH]c2cc(Sc3ccccc3)ccc2n1 CH$IUPAC: InChI=1S/C15H13N3O2S/c1-20-15(19)18-14-16-12-8-7-11(9-13(12)17-14)21-10-5-3-2-4-6-10/h2-9H,1H3,(H2,16,17,18,19) CH$LINK: CAS 43210-67-9 CH$LINK: INCHIKEY HDDSHPAODJUKPD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004711; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; 2-benzimidazolylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095746.txt b/BAFG/MSBNK-BAFG-CSL2311095746.txt index c9d3c6bd758..f94097dbb28 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095746.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095746.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)Nc1[nH]c2cc(Sc3ccccc3)ccc2n1 CH$IUPAC: InChI=1S/C15H13N3O2S/c1-20-15(19)18-14-16-12-8-7-11(9-13(12)17-14)21-10-5-3-2-4-6-10/h2-9H,1H3,(H2,16,17,18,19) CH$LINK: CAS 43210-67-9 CH$LINK: INCHIKEY HDDSHPAODJUKPD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004711; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; 2-benzimidazolylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095747.txt b/BAFG/MSBNK-BAFG-CSL2311095747.txt index 385d7ab464c..d054e5e2526 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095747.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095747.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)Nc1[nH]c2cc(Sc3ccccc3)ccc2n1 CH$IUPAC: InChI=1S/C15H13N3O2S/c1-20-15(19)18-14-16-12-8-7-11(9-13(12)17-14)21-10-5-3-2-4-6-10/h2-9H,1H3,(H2,16,17,18,19) CH$LINK: CAS 43210-67-9 CH$LINK: INCHIKEY HDDSHPAODJUKPD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004711; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; 2-benzimidazolylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095748.txt b/BAFG/MSBNK-BAFG-CSL2311095748.txt index cb922dc2f03..83ce5fb3d9e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095748.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095748.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)Nc1[nH]c2cc(Sc3ccccc3)ccc2n1 CH$IUPAC: InChI=1S/C15H13N3O2S/c1-20-15(19)18-14-16-12-8-7-11(9-13(12)17-14)21-10-5-3-2-4-6-10/h2-9H,1H3,(H2,16,17,18,19) CH$LINK: CAS 43210-67-9 CH$LINK: INCHIKEY HDDSHPAODJUKPD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004711; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; 2-benzimidazolylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095749.txt b/BAFG/MSBNK-BAFG-CSL2311095749.txt index 69647bf4bdb..159cb8c7f12 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095749.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095749.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)Nc1[nH]c2cc(Sc3ccccc3)ccc2n1 CH$IUPAC: InChI=1S/C15H13N3O2S/c1-20-15(19)18-14-16-12-8-7-11(9-13(12)17-14)21-10-5-3-2-4-6-10/h2-9H,1H3,(H2,16,17,18,19) CH$LINK: CAS 43210-67-9 CH$LINK: INCHIKEY HDDSHPAODJUKPD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004711; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; 2-benzimidazolylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109575.txt b/BAFG/MSBNK-BAFG-CSL231109575.txt index c6bbbacb92f..2ce1c42f9bd 100644 --- a/BAFG/MSBNK-BAFG-CSL231109575.txt +++ b/BAFG/MSBNK-BAFG-CSL231109575.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[N+](CC)(CC)CC CH$IUPAC: InChI=1S/C8H20N/c1-5-9(6-2,7-3)8-4/h5-8H2,1-4H3/q+1 CH$LINK: CAS 66-40-0 CH$LINK: INCHIKEY CBXCPBUEXACCNR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095750.txt b/BAFG/MSBNK-BAFG-CSL2311095750.txt index 855d199e81c..5c27c447224 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095750.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095750.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)Nc1[nH]c2cc(Sc3ccccc3)ccc2n1 CH$IUPAC: InChI=1S/C15H13N3O2S/c1-20-15(19)18-14-16-12-8-7-11(9-13(12)17-14)21-10-5-3-2-4-6-10/h2-9H,1H3,(H2,16,17,18,19) CH$LINK: CAS 43210-67-9 CH$LINK: INCHIKEY HDDSHPAODJUKPD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004711; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; 2-benzimidazolylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095751.txt b/BAFG/MSBNK-BAFG-CSL2311095751.txt index c71066cd70d..27b8048384a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095751.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095751.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)Nc1[nH]c2cc(Sc3ccccc3)ccc2n1 CH$IUPAC: InChI=1S/C15H13N3O2S/c1-20-15(19)18-14-16-12-8-7-11(9-13(12)17-14)21-10-5-3-2-4-6-10/h2-9H,1H3,(H2,16,17,18,19) CH$LINK: CAS 43210-67-9 CH$LINK: INCHIKEY HDDSHPAODJUKPD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004711; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; 2-benzimidazolylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095752.txt b/BAFG/MSBNK-BAFG-CSL2311095752.txt index 36efc7e7b75..1443bf7ead7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095752.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095752.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)Nc1[nH]c2cc(Sc3ccccc3)ccc2n1 CH$IUPAC: InChI=1S/C15H13N3O2S/c1-20-15(19)18-14-16-12-8-7-11(9-13(12)17-14)21-10-5-3-2-4-6-10/h2-9H,1H3,(H2,16,17,18,19) CH$LINK: CAS 43210-67-9 CH$LINK: INCHIKEY HDDSHPAODJUKPD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004711; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; 2-benzimidazolylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095753.txt b/BAFG/MSBNK-BAFG-CSL2311095753.txt index fc324be4d34..1eaf20bd314 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095753.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095753.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)Nc1[nH]c2cc(Sc3ccccc3)ccc2n1 CH$IUPAC: InChI=1S/C15H13N3O2S/c1-20-15(19)18-14-16-12-8-7-11(9-13(12)17-14)21-10-5-3-2-4-6-10/h2-9H,1H3,(H2,16,17,18,19) CH$LINK: CAS 43210-67-9 CH$LINK: INCHIKEY HDDSHPAODJUKPD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004711; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; 2-benzimidazolylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095754.txt b/BAFG/MSBNK-BAFG-CSL2311095754.txt index b87b9b82e22..812dcc2705d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095754.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095754.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)Nc1[nH]c2cc(Sc3ccccc3)ccc2n1 CH$IUPAC: InChI=1S/C15H13N3O2S/c1-20-15(19)18-14-16-12-8-7-11(9-13(12)17-14)21-10-5-3-2-4-6-10/h2-9H,1H3,(H2,16,17,18,19) CH$LINK: CAS 43210-67-9 CH$LINK: INCHIKEY HDDSHPAODJUKPD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004711; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; 2-benzimidazolylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095755.txt b/BAFG/MSBNK-BAFG-CSL2311095755.txt index 951e7e892ef..02c4b2f749a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095755.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095755.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)Nc1[nH]c2cc(Sc3ccccc3)ccc2n1 CH$IUPAC: InChI=1S/C15H13N3O2S/c1-20-15(19)18-14-16-12-8-7-11(9-13(12)17-14)21-10-5-3-2-4-6-10/h2-9H,1H3,(H2,16,17,18,19) CH$LINK: CAS 43210-67-9 CH$LINK: INCHIKEY HDDSHPAODJUKPD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004711; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; 2-benzimidazolylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095756.txt b/BAFG/MSBNK-BAFG-CSL2311095756.txt index 974df80e2f8..98348152f8b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095756.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095756.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)Nc1[nH]c2cc(Sc3ccccc3)ccc2n1 CH$IUPAC: InChI=1S/C15H13N3O2S/c1-20-15(19)18-14-16-12-8-7-11(9-13(12)17-14)21-10-5-3-2-4-6-10/h2-9H,1H3,(H2,16,17,18,19) CH$LINK: CAS 43210-67-9 CH$LINK: INCHIKEY HDDSHPAODJUKPD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004711; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; 2-benzimidazolylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095757.txt b/BAFG/MSBNK-BAFG-CSL2311095757.txt index def16b92513..c1d46dda5cb 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095757.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095757.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)Nc1[nH]c2cc(Sc3ccccc3)ccc2n1 CH$IUPAC: InChI=1S/C15H13N3O2S/c1-20-15(19)18-14-16-12-8-7-11(9-13(12)17-14)21-10-5-3-2-4-6-10/h2-9H,1H3,(H2,16,17,18,19) CH$LINK: CAS 43210-67-9 CH$LINK: INCHIKEY HDDSHPAODJUKPD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004711; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; 2-benzimidazolylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095758.txt b/BAFG/MSBNK-BAFG-CSL2311095758.txt index 7d66b82fc4d..8bd68a64947 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095758.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095758.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)Nc1[nH]c2cc(Sc3ccccc3)ccc2n1 CH$IUPAC: InChI=1S/C15H13N3O2S/c1-20-15(19)18-14-16-12-8-7-11(9-13(12)17-14)21-10-5-3-2-4-6-10/h2-9H,1H3,(H2,16,17,18,19) CH$LINK: CAS 43210-67-9 CH$LINK: INCHIKEY HDDSHPAODJUKPD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004711; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; 2-benzimidazolylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095759.txt b/BAFG/MSBNK-BAFG-CSL2311095759.txt index 9cd7e8c7c56..cd6d3614997 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095759.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095759.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)Nc1[nH]c2cc(Sc3ccccc3)ccc2n1 CH$IUPAC: InChI=1S/C15H13N3O2S/c1-20-15(19)18-14-16-12-8-7-11(9-13(12)17-14)21-10-5-3-2-4-6-10/h2-9H,1H3,(H2,16,17,18,19) CH$LINK: CAS 43210-67-9 CH$LINK: INCHIKEY HDDSHPAODJUKPD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004711; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; 2-benzimidazolylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109576.txt b/BAFG/MSBNK-BAFG-CSL231109576.txt index afabd7c4704..64201cf41ec 100644 --- a/BAFG/MSBNK-BAFG-CSL231109576.txt +++ b/BAFG/MSBNK-BAFG-CSL231109576.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[N+](CC)(CC)CC CH$IUPAC: InChI=1S/C8H20N/c1-5-9(6-2,7-3)8-4/h5-8H2,1-4H3/q+1 CH$LINK: CAS 66-40-0 CH$LINK: INCHIKEY CBXCPBUEXACCNR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095760.txt b/BAFG/MSBNK-BAFG-CSL2311095760.txt index 4c756f88930..6643732e19d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095760.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095760.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)Nc1[nH]c2cc(Sc3ccccc3)ccc2n1 CH$IUPAC: InChI=1S/C15H13N3O2S/c1-20-15(19)18-14-16-12-8-7-11(9-13(12)17-14)21-10-5-3-2-4-6-10/h2-9H,1H3,(H2,16,17,18,19) CH$LINK: CAS 43210-67-9 CH$LINK: INCHIKEY HDDSHPAODJUKPD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004711; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; 2-benzimidazolylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095761.txt b/BAFG/MSBNK-BAFG-CSL2311095761.txt index 2cd473317e2..6461caa4d66 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095761.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095761.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cccc(C)c1N(Cn2cccn2)C(=O)CCl CH$IUPAC: InChI=1S/C14H16ClN3O/c1-11-5-3-6-12(2)14(11)18(13(19)9-15)10-17-8-4-7-16-17/h3-8H,9-10H2,1-2H3 CH$LINK: CAS 67129-08-2 CH$LINK: INCHIKEY STEPQTYSZVCJPV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095762.txt b/BAFG/MSBNK-BAFG-CSL2311095762.txt index 0a17d36a29e..96a094edfd7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095762.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095762.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cccc(C)c1N(Cn2cccn2)C(=O)CCl CH$IUPAC: InChI=1S/C14H16ClN3O/c1-11-5-3-6-12(2)14(11)18(13(19)9-15)10-17-8-4-7-16-17/h3-8H,9-10H2,1-2H3 CH$LINK: CAS 67129-08-2 CH$LINK: INCHIKEY STEPQTYSZVCJPV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095763.txt b/BAFG/MSBNK-BAFG-CSL2311095763.txt index 9b440cf8026..affc2e5bc3a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095763.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095763.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cccc(C)c1N(Cn2cccn2)C(=O)CCl CH$IUPAC: InChI=1S/C14H16ClN3O/c1-11-5-3-6-12(2)14(11)18(13(19)9-15)10-17-8-4-7-16-17/h3-8H,9-10H2,1-2H3 CH$LINK: CAS 67129-08-2 CH$LINK: INCHIKEY STEPQTYSZVCJPV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095764.txt b/BAFG/MSBNK-BAFG-CSL2311095764.txt index 7961e456e59..fc97c0a8d21 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095764.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095764.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cccc(C)c1N(Cn2cccn2)C(=O)CCl CH$IUPAC: InChI=1S/C14H16ClN3O/c1-11-5-3-6-12(2)14(11)18(13(19)9-15)10-17-8-4-7-16-17/h3-8H,9-10H2,1-2H3 CH$LINK: CAS 67129-08-2 CH$LINK: INCHIKEY STEPQTYSZVCJPV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095765.txt b/BAFG/MSBNK-BAFG-CSL2311095765.txt index bf26417c19c..380e8b605b5 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095765.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095765.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cccc(C)c1N(Cn2cccn2)C(=O)CCl CH$IUPAC: InChI=1S/C14H16ClN3O/c1-11-5-3-6-12(2)14(11)18(13(19)9-15)10-17-8-4-7-16-17/h3-8H,9-10H2,1-2H3 CH$LINK: CAS 67129-08-2 CH$LINK: INCHIKEY STEPQTYSZVCJPV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095766.txt b/BAFG/MSBNK-BAFG-CSL2311095766.txt index 2ec58299350..35c6a5f28c4 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095766.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095766.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cccc(C)c1N(Cn2cccn2)C(=O)CCl CH$IUPAC: InChI=1S/C14H16ClN3O/c1-11-5-3-6-12(2)14(11)18(13(19)9-15)10-17-8-4-7-16-17/h3-8H,9-10H2,1-2H3 CH$LINK: CAS 67129-08-2 CH$LINK: INCHIKEY STEPQTYSZVCJPV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095767.txt b/BAFG/MSBNK-BAFG-CSL2311095767.txt index dea4625a05b..0c661a1d55e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095767.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095767.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cccc(C)c1N(Cn2cccn2)C(=O)CCl CH$IUPAC: InChI=1S/C14H16ClN3O/c1-11-5-3-6-12(2)14(11)18(13(19)9-15)10-17-8-4-7-16-17/h3-8H,9-10H2,1-2H3 CH$LINK: CAS 67129-08-2 CH$LINK: INCHIKEY STEPQTYSZVCJPV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095768.txt b/BAFG/MSBNK-BAFG-CSL2311095768.txt index 07e3cd6d21e..9a56b900248 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095768.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095768.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cccc(C)c1N(Cn2cccn2)C(=O)CCl CH$IUPAC: InChI=1S/C14H16ClN3O/c1-11-5-3-6-12(2)14(11)18(13(19)9-15)10-17-8-4-7-16-17/h3-8H,9-10H2,1-2H3 CH$LINK: CAS 67129-08-2 CH$LINK: INCHIKEY STEPQTYSZVCJPV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095769.txt b/BAFG/MSBNK-BAFG-CSL2311095769.txt index 51a30f83798..f2f18504563 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095769.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095769.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cccc(C)c1N(Cn2cccn2)C(=O)CCl CH$IUPAC: InChI=1S/C14H16ClN3O/c1-11-5-3-6-12(2)14(11)18(13(19)9-15)10-17-8-4-7-16-17/h3-8H,9-10H2,1-2H3 CH$LINK: CAS 67129-08-2 CH$LINK: INCHIKEY STEPQTYSZVCJPV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109577.txt b/BAFG/MSBNK-BAFG-CSL231109577.txt index 7ce98ae2bc9..98b44634cf1 100644 --- a/BAFG/MSBNK-BAFG-CSL231109577.txt +++ b/BAFG/MSBNK-BAFG-CSL231109577.txt @@ -15,6 +15,7 @@ CH$SMILES: C[N+](C)(Cc1ccccc1)Cc2ccccc2 CH$IUPAC: InChI=1S/C16H20N/c1-17(2,13-15-9-5-3-6-10-15)14-16-11-7-4-8-12-16/h3-12H,13-14H2,1-2H3/q+1 CH$LINK: CAS 14800-26-1 CH$LINK: INCHIKEY LNIYNESXCOYFPW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095770.txt b/BAFG/MSBNK-BAFG-CSL2311095770.txt index 8a8c8e6e76c..114f288e1ad 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095770.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095770.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cccc(C)c1N(Cn2cccn2)C(=O)CCl CH$IUPAC: InChI=1S/C14H16ClN3O/c1-11-5-3-6-12(2)14(11)18(13(19)9-15)10-17-8-4-7-16-17/h3-8H,9-10H2,1-2H3 CH$LINK: CAS 67129-08-2 CH$LINK: INCHIKEY STEPQTYSZVCJPV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095771.txt b/BAFG/MSBNK-BAFG-CSL2311095771.txt index ffffa743bd4..0c07819ed39 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095771.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095771.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cccc(C)c1N(Cn2cccn2)C(=O)CCl CH$IUPAC: InChI=1S/C14H16ClN3O/c1-11-5-3-6-12(2)14(11)18(13(19)9-15)10-17-8-4-7-16-17/h3-8H,9-10H2,1-2H3 CH$LINK: CAS 67129-08-2 CH$LINK: INCHIKEY STEPQTYSZVCJPV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095772.txt b/BAFG/MSBNK-BAFG-CSL2311095772.txt index def832238ce..23d9e93e7eb 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095772.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095772.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cccc(C)c1N(Cn2cccn2)C(=O)CCl CH$IUPAC: InChI=1S/C14H16ClN3O/c1-11-5-3-6-12(2)14(11)18(13(19)9-15)10-17-8-4-7-16-17/h3-8H,9-10H2,1-2H3 CH$LINK: CAS 67129-08-2 CH$LINK: INCHIKEY STEPQTYSZVCJPV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095773.txt b/BAFG/MSBNK-BAFG-CSL2311095773.txt index dee87376359..11c1335e2a1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095773.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095773.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cccc(C)c1N(Cn2cccn2)C(=O)CCl CH$IUPAC: InChI=1S/C14H16ClN3O/c1-11-5-3-6-12(2)14(11)18(13(19)9-15)10-17-8-4-7-16-17/h3-8H,9-10H2,1-2H3 CH$LINK: CAS 67129-08-2 CH$LINK: INCHIKEY STEPQTYSZVCJPV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095774.txt b/BAFG/MSBNK-BAFG-CSL2311095774.txt index 4e0ad7c5cf9..aa62a911874 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095774.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095774.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cccc(C)c1N(Cn2cccn2)C(=O)CCl CH$IUPAC: InChI=1S/C14H16ClN3O/c1-11-5-3-6-12(2)14(11)18(13(19)9-15)10-17-8-4-7-16-17/h3-8H,9-10H2,1-2H3 CH$LINK: CAS 67129-08-2 CH$LINK: INCHIKEY STEPQTYSZVCJPV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095775.txt b/BAFG/MSBNK-BAFG-CSL2311095775.txt index 7a32c2df8b1..5e17f6a5680 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095775.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095775.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cccc(C)c1N(Cn2cccn2)C(=O)CCl CH$IUPAC: InChI=1S/C14H16ClN3O/c1-11-5-3-6-12(2)14(11)18(13(19)9-15)10-17-8-4-7-16-17/h3-8H,9-10H2,1-2H3 CH$LINK: CAS 67129-08-2 CH$LINK: INCHIKEY STEPQTYSZVCJPV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095776.txt b/BAFG/MSBNK-BAFG-CSL2311095776.txt index 157206a0157..83d03adf47f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095776.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095776.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cccc(C)c1N(Cn2cccn2)C(=O)CCl CH$IUPAC: InChI=1S/C14H16ClN3O/c1-11-5-3-6-12(2)14(11)18(13(19)9-15)10-17-8-4-7-16-17/h3-8H,9-10H2,1-2H3 CH$LINK: CAS 67129-08-2 CH$LINK: INCHIKEY STEPQTYSZVCJPV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095777.txt b/BAFG/MSBNK-BAFG-CSL2311095777.txt index a49d0ca1014..fddb00a1389 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095777.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095777.txt @@ -15,6 +15,7 @@ CH$SMILES: NCC(CC(O)=O)c1ccc(Cl)cc1 CH$IUPAC: InChI=1S/C10H12ClNO2/c11-9-3-1-7(2-4-9)8(6-12)5-10(13)14/h1-4,8H,5-6,12H2,(H,13,14) CH$LINK: CAS 1134-47-0 CH$LINK: INCHIKEY KPYSYYIEGFHWSV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095778.txt b/BAFG/MSBNK-BAFG-CSL2311095778.txt index 4a59730089c..408fda8766c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095778.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095778.txt @@ -15,6 +15,7 @@ CH$SMILES: NCC(CC(O)=O)c1ccc(Cl)cc1 CH$IUPAC: InChI=1S/C10H12ClNO2/c11-9-3-1-7(2-4-9)8(6-12)5-10(13)14/h1-4,8H,5-6,12H2,(H,13,14) CH$LINK: CAS 1134-47-0 CH$LINK: INCHIKEY KPYSYYIEGFHWSV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095779.txt b/BAFG/MSBNK-BAFG-CSL2311095779.txt index f277d93b2a4..40312a23c62 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095779.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095779.txt @@ -15,6 +15,7 @@ CH$SMILES: NCC(CC(O)=O)c1ccc(Cl)cc1 CH$IUPAC: InChI=1S/C10H12ClNO2/c11-9-3-1-7(2-4-9)8(6-12)5-10(13)14/h1-4,8H,5-6,12H2,(H,13,14) CH$LINK: CAS 1134-47-0 CH$LINK: INCHIKEY KPYSYYIEGFHWSV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109578.txt b/BAFG/MSBNK-BAFG-CSL231109578.txt index 651e8800596..2f39c1deb36 100644 --- a/BAFG/MSBNK-BAFG-CSL231109578.txt +++ b/BAFG/MSBNK-BAFG-CSL231109578.txt @@ -15,6 +15,7 @@ CH$SMILES: C[N+](C)(Cc1ccccc1)Cc2ccccc2 CH$IUPAC: InChI=1S/C16H20N/c1-17(2,13-15-9-5-3-6-10-15)14-16-11-7-4-8-12-16/h3-12H,13-14H2,1-2H3/q+1 CH$LINK: CAS 14800-26-1 CH$LINK: INCHIKEY LNIYNESXCOYFPW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095780.txt b/BAFG/MSBNK-BAFG-CSL2311095780.txt index 2128584fdff..423f60b10c4 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095780.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095780.txt @@ -15,6 +15,7 @@ CH$SMILES: NCC(CC(O)=O)c1ccc(Cl)cc1 CH$IUPAC: InChI=1S/C10H12ClNO2/c11-9-3-1-7(2-4-9)8(6-12)5-10(13)14/h1-4,8H,5-6,12H2,(H,13,14) CH$LINK: CAS 1134-47-0 CH$LINK: INCHIKEY KPYSYYIEGFHWSV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095781.txt b/BAFG/MSBNK-BAFG-CSL2311095781.txt index e26619cc209..ea05b84490a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095781.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095781.txt @@ -15,6 +15,7 @@ CH$SMILES: NCC(CC(O)=O)c1ccc(Cl)cc1 CH$IUPAC: InChI=1S/C10H12ClNO2/c11-9-3-1-7(2-4-9)8(6-12)5-10(13)14/h1-4,8H,5-6,12H2,(H,13,14) CH$LINK: CAS 1134-47-0 CH$LINK: INCHIKEY KPYSYYIEGFHWSV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095782.txt b/BAFG/MSBNK-BAFG-CSL2311095782.txt index 93ca0715638..9f5e9be028f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095782.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095782.txt @@ -15,6 +15,7 @@ CH$SMILES: NCC(CC(O)=O)c1ccc(Cl)cc1 CH$IUPAC: InChI=1S/C10H12ClNO2/c11-9-3-1-7(2-4-9)8(6-12)5-10(13)14/h1-4,8H,5-6,12H2,(H,13,14) CH$LINK: CAS 1134-47-0 CH$LINK: INCHIKEY KPYSYYIEGFHWSV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095783.txt b/BAFG/MSBNK-BAFG-CSL2311095783.txt index ad7f0054ffc..60c0de33e76 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095783.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095783.txt @@ -15,6 +15,7 @@ CH$SMILES: NCC(CC(O)=O)c1ccc(Cl)cc1 CH$IUPAC: InChI=1S/C10H12ClNO2/c11-9-3-1-7(2-4-9)8(6-12)5-10(13)14/h1-4,8H,5-6,12H2,(H,13,14) CH$LINK: CAS 1134-47-0 CH$LINK: INCHIKEY KPYSYYIEGFHWSV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095784.txt b/BAFG/MSBNK-BAFG-CSL2311095784.txt index 7f217bb3497..98e8001f9fb 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095784.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095784.txt @@ -15,6 +15,7 @@ CH$SMILES: NCC(CC(O)=O)c1ccc(Cl)cc1 CH$IUPAC: InChI=1S/C10H12ClNO2/c11-9-3-1-7(2-4-9)8(6-12)5-10(13)14/h1-4,8H,5-6,12H2,(H,13,14) CH$LINK: CAS 1134-47-0 CH$LINK: INCHIKEY KPYSYYIEGFHWSV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095785.txt b/BAFG/MSBNK-BAFG-CSL2311095785.txt index 99b1ae3d7db..342aa1d21d1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095785.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095785.txt @@ -15,6 +15,7 @@ CH$SMILES: NCC(CC(O)=O)c1ccc(Cl)cc1 CH$IUPAC: InChI=1S/C10H12ClNO2/c11-9-3-1-7(2-4-9)8(6-12)5-10(13)14/h1-4,8H,5-6,12H2,(H,13,14) CH$LINK: CAS 1134-47-0 CH$LINK: INCHIKEY KPYSYYIEGFHWSV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095786.txt b/BAFG/MSBNK-BAFG-CSL2311095786.txt index 91f9648b7f6..13cc221144b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095786.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095786.txt @@ -15,6 +15,7 @@ CH$SMILES: NCC(CC(O)=O)c1ccc(Cl)cc1 CH$IUPAC: InChI=1S/C10H12ClNO2/c11-9-3-1-7(2-4-9)8(6-12)5-10(13)14/h1-4,8H,5-6,12H2,(H,13,14) CH$LINK: CAS 1134-47-0 CH$LINK: INCHIKEY KPYSYYIEGFHWSV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095787.txt b/BAFG/MSBNK-BAFG-CSL2311095787.txt index 826abb4373d..38e3ce20a3b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095787.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095787.txt @@ -15,6 +15,7 @@ CH$SMILES: NCC(CC(O)=O)c1ccc(Cl)cc1 CH$IUPAC: InChI=1S/C10H12ClNO2/c11-9-3-1-7(2-4-9)8(6-12)5-10(13)14/h1-4,8H,5-6,12H2,(H,13,14) CH$LINK: CAS 1134-47-0 CH$LINK: INCHIKEY KPYSYYIEGFHWSV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095788.txt b/BAFG/MSBNK-BAFG-CSL2311095788.txt index db915524f2d..8305a71040c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095788.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095788.txt @@ -15,6 +15,7 @@ CH$SMILES: NCC(CC(O)=O)c1ccc(Cl)cc1 CH$IUPAC: InChI=1S/C10H12ClNO2/c11-9-3-1-7(2-4-9)8(6-12)5-10(13)14/h1-4,8H,5-6,12H2,(H,13,14) CH$LINK: CAS 1134-47-0 CH$LINK: INCHIKEY KPYSYYIEGFHWSV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095789.txt b/BAFG/MSBNK-BAFG-CSL2311095789.txt index 3ea8cd08de6..17f298c982c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095789.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095789.txt @@ -15,6 +15,7 @@ CH$SMILES: NCC(CC(O)=O)c1ccc(Cl)cc1 CH$IUPAC: InChI=1S/C10H12ClNO2/c11-9-3-1-7(2-4-9)8(6-12)5-10(13)14/h1-4,8H,5-6,12H2,(H,13,14) CH$LINK: CAS 1134-47-0 CH$LINK: INCHIKEY KPYSYYIEGFHWSV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109579.txt b/BAFG/MSBNK-BAFG-CSL231109579.txt index cc27f84151e..99e1de45fb3 100644 --- a/BAFG/MSBNK-BAFG-CSL231109579.txt +++ b/BAFG/MSBNK-BAFG-CSL231109579.txt @@ -15,6 +15,7 @@ CH$SMILES: C[N+](C)(Cc1ccccc1)Cc2ccccc2 CH$IUPAC: InChI=1S/C16H20N/c1-17(2,13-15-9-5-3-6-10-15)14-16-11-7-4-8-12-16/h3-12H,13-14H2,1-2H3/q+1 CH$LINK: CAS 14800-26-1 CH$LINK: INCHIKEY LNIYNESXCOYFPW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095790.txt b/BAFG/MSBNK-BAFG-CSL2311095790.txt index ef39d6485ef..d07f7e6a1f5 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095790.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095790.txt @@ -15,6 +15,7 @@ CH$SMILES: NCC(CC(O)=O)c1ccc(Cl)cc1 CH$IUPAC: InChI=1S/C10H12ClNO2/c11-9-3-1-7(2-4-9)8(6-12)5-10(13)14/h1-4,8H,5-6,12H2,(H,13,14) CH$LINK: CAS 1134-47-0 CH$LINK: INCHIKEY KPYSYYIEGFHWSV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095791.txt b/BAFG/MSBNK-BAFG-CSL2311095791.txt index d9c9a0892fe..2954103c614 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095791.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095791.txt @@ -15,6 +15,7 @@ CH$SMILES: NCC(CC(O)=O)c1ccc(Cl)cc1 CH$IUPAC: InChI=1S/C10H12ClNO2/c11-9-3-1-7(2-4-9)8(6-12)5-10(13)14/h1-4,8H,5-6,12H2,(H,13,14) CH$LINK: CAS 1134-47-0 CH$LINK: INCHIKEY KPYSYYIEGFHWSV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095792.txt b/BAFG/MSBNK-BAFG-CSL2311095792.txt index bf5f1db67e6..d4b41536d1d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095792.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095792.txt @@ -15,6 +15,7 @@ CH$SMILES: NCC(CC(O)=O)c1ccc(Cl)cc1 CH$IUPAC: InChI=1S/C10H12ClNO2/c11-9-3-1-7(2-4-9)8(6-12)5-10(13)14/h1-4,8H,5-6,12H2,(H,13,14) CH$LINK: CAS 1134-47-0 CH$LINK: INCHIKEY KPYSYYIEGFHWSV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095793.txt b/BAFG/MSBNK-BAFG-CSL2311095793.txt index ac256be2182..b10e9f85d48 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095793.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095793.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(O)CCCCN1C(=O)N(C)c2ncn(C)c2C1=O CH$IUPAC: InChI=1S/C13H20N4O3/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20/h8-9,18H,4-7H2,1-3H3 CH$LINK: CAS 6493-06-7 CH$LINK: INCHIKEY NSMXQKNUPPXBRG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095794.txt b/BAFG/MSBNK-BAFG-CSL2311095794.txt index 78a301bf295..7d57be95594 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095794.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095794.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(O)CCCCN1C(=O)N(C)c2ncn(C)c2C1=O CH$IUPAC: InChI=1S/C13H20N4O3/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20/h8-9,18H,4-7H2,1-3H3 CH$LINK: CAS 6493-06-7 CH$LINK: INCHIKEY NSMXQKNUPPXBRG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095795.txt b/BAFG/MSBNK-BAFG-CSL2311095795.txt index ee6c1d12bc0..ab3c474fe44 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095795.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095795.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(O)CCCCN1C(=O)N(C)c2ncn(C)c2C1=O CH$IUPAC: InChI=1S/C13H20N4O3/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20/h8-9,18H,4-7H2,1-3H3 CH$LINK: CAS 6493-06-7 CH$LINK: INCHIKEY NSMXQKNUPPXBRG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095796.txt b/BAFG/MSBNK-BAFG-CSL2311095796.txt index d12c5135350..dee13c8679d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095796.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095796.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(O)CCCCN1C(=O)N(C)c2ncn(C)c2C1=O CH$IUPAC: InChI=1S/C13H20N4O3/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20/h8-9,18H,4-7H2,1-3H3 CH$LINK: CAS 6493-06-7 CH$LINK: INCHIKEY NSMXQKNUPPXBRG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095797.txt b/BAFG/MSBNK-BAFG-CSL2311095797.txt index bb583f23538..bcf35409fba 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095797.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095797.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(O)CCCCN1C(=O)N(C)c2ncn(C)c2C1=O CH$IUPAC: InChI=1S/C13H20N4O3/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20/h8-9,18H,4-7H2,1-3H3 CH$LINK: CAS 6493-06-7 CH$LINK: INCHIKEY NSMXQKNUPPXBRG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095798.txt b/BAFG/MSBNK-BAFG-CSL2311095798.txt index 24778620677..318cf85ac80 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095798.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095798.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(O)CCCCN1C(=O)N(C)c2ncn(C)c2C1=O CH$IUPAC: InChI=1S/C13H20N4O3/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20/h8-9,18H,4-7H2,1-3H3 CH$LINK: CAS 6493-06-7 CH$LINK: INCHIKEY NSMXQKNUPPXBRG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095799.txt b/BAFG/MSBNK-BAFG-CSL2311095799.txt index 26923458f44..a5301ba87ca 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095799.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095799.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(O)CCCCN1C(=O)N(C)c2ncn(C)c2C1=O CH$IUPAC: InChI=1S/C13H20N4O3/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20/h8-9,18H,4-7H2,1-3H3 CH$LINK: CAS 6493-06-7 CH$LINK: INCHIKEY NSMXQKNUPPXBRG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23110958.txt b/BAFG/MSBNK-BAFG-CSL23110958.txt index d7eec3be958..60f45f39854 100644 --- a/BAFG/MSBNK-BAFG-CSL23110958.txt +++ b/BAFG/MSBNK-BAFG-CSL23110958.txt @@ -13,6 +13,7 @@ CH$EXACT_MASS: 254.1903 CH$SMILES: CC(c1ccccc1)C(c2ccccc2)[N+](C)(C)C CH$IUPAC: InChI=1S/C18H24N/c1-15(16-11-7-5-8-12-16)18(19(2,3)4)17-13-9-6-10-14-17/h5-15,18H,1-4H3/q+1 CH$LINK: INCHIKEY UAMJPHUIMPFLOK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000253; Organic compounds; Phenylpropanoids and polyketides; Stilbenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109580.txt b/BAFG/MSBNK-BAFG-CSL231109580.txt index bd504a5e639..cd5cddb683f 100644 --- a/BAFG/MSBNK-BAFG-CSL231109580.txt +++ b/BAFG/MSBNK-BAFG-CSL231109580.txt @@ -15,6 +15,7 @@ CH$SMILES: C[N+](C)(Cc1ccccc1)Cc2ccccc2 CH$IUPAC: InChI=1S/C16H20N/c1-17(2,13-15-9-5-3-6-10-15)14-16-11-7-4-8-12-16/h3-12H,13-14H2,1-2H3/q+1 CH$LINK: CAS 14800-26-1 CH$LINK: INCHIKEY LNIYNESXCOYFPW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095800.txt b/BAFG/MSBNK-BAFG-CSL2311095800.txt index 24501470125..69e87b53230 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095800.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095800.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(O)CCCCN1C(=O)N(C)c2ncn(C)c2C1=O CH$IUPAC: InChI=1S/C13H20N4O3/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20/h8-9,18H,4-7H2,1-3H3 CH$LINK: CAS 6493-06-7 CH$LINK: INCHIKEY NSMXQKNUPPXBRG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095801.txt b/BAFG/MSBNK-BAFG-CSL2311095801.txt index 60c90d2dc11..e85ddf8de19 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095801.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095801.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(O)CCCCN1C(=O)N(C)c2ncn(C)c2C1=O CH$IUPAC: InChI=1S/C13H20N4O3/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20/h8-9,18H,4-7H2,1-3H3 CH$LINK: CAS 6493-06-7 CH$LINK: INCHIKEY NSMXQKNUPPXBRG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095802.txt b/BAFG/MSBNK-BAFG-CSL2311095802.txt index d6dda9b81bc..96ed1e8643f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095802.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095802.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(O)CCCCN1C(=O)N(C)c2ncn(C)c2C1=O CH$IUPAC: InChI=1S/C13H20N4O3/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20/h8-9,18H,4-7H2,1-3H3 CH$LINK: CAS 6493-06-7 CH$LINK: INCHIKEY NSMXQKNUPPXBRG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095803.txt b/BAFG/MSBNK-BAFG-CSL2311095803.txt index 5ce23ac3651..09a47925c4d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095803.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095803.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(O)CCCCN1C(=O)N(C)c2ncn(C)c2C1=O CH$IUPAC: InChI=1S/C13H20N4O3/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20/h8-9,18H,4-7H2,1-3H3 CH$LINK: CAS 6493-06-7 CH$LINK: INCHIKEY NSMXQKNUPPXBRG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095804.txt b/BAFG/MSBNK-BAFG-CSL2311095804.txt index 2b2c29750d3..9719f37c850 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095804.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095804.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(O)CCCCN1C(=O)N(C)c2ncn(C)c2C1=O CH$IUPAC: InChI=1S/C13H20N4O3/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20/h8-9,18H,4-7H2,1-3H3 CH$LINK: CAS 6493-06-7 CH$LINK: INCHIKEY NSMXQKNUPPXBRG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095805.txt b/BAFG/MSBNK-BAFG-CSL2311095805.txt index 599f46b4b29..a414755d89f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095805.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095805.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(O)CCCCN1C(=O)N(C)c2ncn(C)c2C1=O CH$IUPAC: InChI=1S/C13H20N4O3/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20/h8-9,18H,4-7H2,1-3H3 CH$LINK: CAS 6493-06-7 CH$LINK: INCHIKEY NSMXQKNUPPXBRG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095806.txt b/BAFG/MSBNK-BAFG-CSL2311095806.txt index 5a0d3a4c0ab..56c8bb99bf2 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095806.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095806.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(O)CCCCN1C(=O)N(C)c2ncn(C)c2C1=O CH$IUPAC: InChI=1S/C13H20N4O3/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20/h8-9,18H,4-7H2,1-3H3 CH$LINK: CAS 6493-06-7 CH$LINK: INCHIKEY NSMXQKNUPPXBRG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095807.txt b/BAFG/MSBNK-BAFG-CSL2311095807.txt index 2e99d6f2cef..771e5e78c90 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095807.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095807.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(O)CCCCN1C(=O)N(C)c2ncn(C)c2C1=O CH$IUPAC: InChI=1S/C13H20N4O3/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20/h8-9,18H,4-7H2,1-3H3 CH$LINK: CAS 6493-06-7 CH$LINK: INCHIKEY NSMXQKNUPPXBRG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095808.txt b/BAFG/MSBNK-BAFG-CSL2311095808.txt index c1c4eaa70ba..36c2162ab67 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095808.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095808.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(O)CCCCN1C(=O)N(C)c2ncn(C)c2C1=O CH$IUPAC: InChI=1S/C13H20N4O3/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20/h8-9,18H,4-7H2,1-3H3 CH$LINK: CAS 6493-06-7 CH$LINK: INCHIKEY NSMXQKNUPPXBRG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095809.txt b/BAFG/MSBNK-BAFG-CSL2311095809.txt index b73b91a7cbf..7502a13b821 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095809.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095809.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)Nc1[nH]c(nc(=N)n1)SC CH$IUPAC: InChI=1S/C8H15N5S/c1-8(2,3)13-6-10-5(9)11-7(12-6)14-4/h1-4H3,(H3,9,10,11,12,13) CH$LINK: CAS 30125-65-6 CH$LINK: INCHIKEY MWWBDLRPMWTLRX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004105; Organic compounds; Organoheterocyclic compounds; Triazines; 1,3,5-triazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109581.txt b/BAFG/MSBNK-BAFG-CSL231109581.txt index e9d6f7759bc..ac2bf9e0f6b 100644 --- a/BAFG/MSBNK-BAFG-CSL231109581.txt +++ b/BAFG/MSBNK-BAFG-CSL231109581.txt @@ -15,6 +15,7 @@ CH$SMILES: C[N+](C)(Cc1ccccc1)Cc2ccccc2 CH$IUPAC: InChI=1S/C16H20N/c1-17(2,13-15-9-5-3-6-10-15)14-16-11-7-4-8-12-16/h3-12H,13-14H2,1-2H3/q+1 CH$LINK: CAS 14800-26-1 CH$LINK: INCHIKEY LNIYNESXCOYFPW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095810.txt b/BAFG/MSBNK-BAFG-CSL2311095810.txt index 2bd7e5b9904..7a060870d82 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095810.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095810.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)Nc1[nH]c(nc(=N)n1)SC CH$IUPAC: InChI=1S/C8H15N5S/c1-8(2,3)13-6-10-5(9)11-7(12-6)14-4/h1-4H3,(H3,9,10,11,12,13) CH$LINK: CAS 30125-65-6 CH$LINK: INCHIKEY MWWBDLRPMWTLRX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004105; Organic compounds; Organoheterocyclic compounds; Triazines; 1,3,5-triazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095811.txt b/BAFG/MSBNK-BAFG-CSL2311095811.txt index 728e9b8bd9c..71df4ff536f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095811.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095811.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)Nc1[nH]c(nc(=N)n1)SC CH$IUPAC: InChI=1S/C8H15N5S/c1-8(2,3)13-6-10-5(9)11-7(12-6)14-4/h1-4H3,(H3,9,10,11,12,13) CH$LINK: CAS 30125-65-6 CH$LINK: INCHIKEY MWWBDLRPMWTLRX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004105; Organic compounds; Organoheterocyclic compounds; Triazines; 1,3,5-triazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095812.txt b/BAFG/MSBNK-BAFG-CSL2311095812.txt index b1577384da7..bf7c126a994 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095812.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095812.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)Nc1[nH]c(nc(=N)n1)SC CH$IUPAC: InChI=1S/C8H15N5S/c1-8(2,3)13-6-10-5(9)11-7(12-6)14-4/h1-4H3,(H3,9,10,11,12,13) CH$LINK: CAS 30125-65-6 CH$LINK: INCHIKEY MWWBDLRPMWTLRX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004105; Organic compounds; Organoheterocyclic compounds; Triazines; 1,3,5-triazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095813.txt b/BAFG/MSBNK-BAFG-CSL2311095813.txt index 63a0b59a759..e0a756fa8e3 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095813.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095813.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)Nc1[nH]c(nc(=N)n1)SC CH$IUPAC: InChI=1S/C8H15N5S/c1-8(2,3)13-6-10-5(9)11-7(12-6)14-4/h1-4H3,(H3,9,10,11,12,13) CH$LINK: CAS 30125-65-6 CH$LINK: INCHIKEY MWWBDLRPMWTLRX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004105; Organic compounds; Organoheterocyclic compounds; Triazines; 1,3,5-triazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095814.txt b/BAFG/MSBNK-BAFG-CSL2311095814.txt index 9439bd0a587..07e19b18301 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095814.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095814.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)Nc1[nH]c(nc(=N)n1)SC CH$IUPAC: InChI=1S/C8H15N5S/c1-8(2,3)13-6-10-5(9)11-7(12-6)14-4/h1-4H3,(H3,9,10,11,12,13) CH$LINK: CAS 30125-65-6 CH$LINK: INCHIKEY MWWBDLRPMWTLRX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004105; Organic compounds; Organoheterocyclic compounds; Triazines; 1,3,5-triazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095815.txt b/BAFG/MSBNK-BAFG-CSL2311095815.txt index 5f87f2103ec..30ee7f69cc7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095815.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095815.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)Nc1[nH]c(nc(=N)n1)SC CH$IUPAC: InChI=1S/C8H15N5S/c1-8(2,3)13-6-10-5(9)11-7(12-6)14-4/h1-4H3,(H3,9,10,11,12,13) CH$LINK: CAS 30125-65-6 CH$LINK: INCHIKEY MWWBDLRPMWTLRX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004105; Organic compounds; Organoheterocyclic compounds; Triazines; 1,3,5-triazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095816.txt b/BAFG/MSBNK-BAFG-CSL2311095816.txt index a7cb5485b72..c2cad41f023 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095816.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095816.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)Nc1[nH]c(nc(=N)n1)SC CH$IUPAC: InChI=1S/C8H15N5S/c1-8(2,3)13-6-10-5(9)11-7(12-6)14-4/h1-4H3,(H3,9,10,11,12,13) CH$LINK: CAS 30125-65-6 CH$LINK: INCHIKEY MWWBDLRPMWTLRX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004105; Organic compounds; Organoheterocyclic compounds; Triazines; 1,3,5-triazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095817.txt b/BAFG/MSBNK-BAFG-CSL2311095817.txt index c978b275a81..457bb4bc422 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095817.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095817.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)Nc1[nH]c(nc(=N)n1)SC CH$IUPAC: InChI=1S/C8H15N5S/c1-8(2,3)13-6-10-5(9)11-7(12-6)14-4/h1-4H3,(H3,9,10,11,12,13) CH$LINK: CAS 30125-65-6 CH$LINK: INCHIKEY MWWBDLRPMWTLRX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004105; Organic compounds; Organoheterocyclic compounds; Triazines; 1,3,5-triazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095818.txt b/BAFG/MSBNK-BAFG-CSL2311095818.txt index 2a5065eda29..7f6f417943f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095818.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095818.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)Nc1[nH]c(nc(=N)n1)SC CH$IUPAC: InChI=1S/C8H15N5S/c1-8(2,3)13-6-10-5(9)11-7(12-6)14-4/h1-4H3,(H3,9,10,11,12,13) CH$LINK: CAS 30125-65-6 CH$LINK: INCHIKEY MWWBDLRPMWTLRX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004105; Organic compounds; Organoheterocyclic compounds; Triazines; 1,3,5-triazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095819.txt b/BAFG/MSBNK-BAFG-CSL2311095819.txt index 6d1327c5480..325b6de55c0 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095819.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095819.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)Nc1[nH]c(nc(=N)n1)SC CH$IUPAC: InChI=1S/C8H15N5S/c1-8(2,3)13-6-10-5(9)11-7(12-6)14-4/h1-4H3,(H3,9,10,11,12,13) CH$LINK: CAS 30125-65-6 CH$LINK: INCHIKEY MWWBDLRPMWTLRX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004105; Organic compounds; Organoheterocyclic compounds; Triazines; 1,3,5-triazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109582.txt b/BAFG/MSBNK-BAFG-CSL231109582.txt index 3ea1a464d42..cb5a350f318 100644 --- a/BAFG/MSBNK-BAFG-CSL231109582.txt +++ b/BAFG/MSBNK-BAFG-CSL231109582.txt @@ -15,6 +15,7 @@ CH$SMILES: C[N+](C)(Cc1ccccc1)Cc2ccccc2 CH$IUPAC: InChI=1S/C16H20N/c1-17(2,13-15-9-5-3-6-10-15)14-16-11-7-4-8-12-16/h3-12H,13-14H2,1-2H3/q+1 CH$LINK: CAS 14800-26-1 CH$LINK: INCHIKEY LNIYNESXCOYFPW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095820.txt b/BAFG/MSBNK-BAFG-CSL2311095820.txt index 08663ecc7ef..16d68002f0c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095820.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095820.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)Nc1[nH]c(nc(=N)n1)SC CH$IUPAC: InChI=1S/C8H15N5S/c1-8(2,3)13-6-10-5(9)11-7(12-6)14-4/h1-4H3,(H3,9,10,11,12,13) CH$LINK: CAS 30125-65-6 CH$LINK: INCHIKEY MWWBDLRPMWTLRX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004105; Organic compounds; Organoheterocyclic compounds; Triazines; 1,3,5-triazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095821.txt b/BAFG/MSBNK-BAFG-CSL2311095821.txt index 2e217980857..807e32d775d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095821.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095821.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)Nc1[nH]c(nc(=N)n1)SC CH$IUPAC: InChI=1S/C8H15N5S/c1-8(2,3)13-6-10-5(9)11-7(12-6)14-4/h1-4H3,(H3,9,10,11,12,13) CH$LINK: CAS 30125-65-6 CH$LINK: INCHIKEY MWWBDLRPMWTLRX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004105; Organic compounds; Organoheterocyclic compounds; Triazines; 1,3,5-triazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095822.txt b/BAFG/MSBNK-BAFG-CSL2311095822.txt index e24f3d05fd3..73be131a6b1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095822.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095822.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)Nc1[nH]c(nc(=N)n1)SC CH$IUPAC: InChI=1S/C8H15N5S/c1-8(2,3)13-6-10-5(9)11-7(12-6)14-4/h1-4H3,(H3,9,10,11,12,13) CH$LINK: CAS 30125-65-6 CH$LINK: INCHIKEY MWWBDLRPMWTLRX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004105; Organic compounds; Organoheterocyclic compounds; Triazines; 1,3,5-triazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095823.txt b/BAFG/MSBNK-BAFG-CSL2311095823.txt index c1cee37562d..4712519ca29 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095823.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095823.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)Nc1[nH]c(nc(=N)n1)SC CH$IUPAC: InChI=1S/C8H15N5S/c1-8(2,3)13-6-10-5(9)11-7(12-6)14-4/h1-4H3,(H3,9,10,11,12,13) CH$LINK: CAS 30125-65-6 CH$LINK: INCHIKEY MWWBDLRPMWTLRX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004105; Organic compounds; Organoheterocyclic compounds; Triazines; 1,3,5-triazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095824.txt b/BAFG/MSBNK-BAFG-CSL2311095824.txt index 37578e1a544..6a5d1951361 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095824.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095824.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)Nc1[nH]c(nc(=N)n1)SC CH$IUPAC: InChI=1S/C8H15N5S/c1-8(2,3)13-6-10-5(9)11-7(12-6)14-4/h1-4H3,(H3,9,10,11,12,13) CH$LINK: CAS 30125-65-6 CH$LINK: INCHIKEY MWWBDLRPMWTLRX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004105; Organic compounds; Organoheterocyclic compounds; Triazines; 1,3,5-triazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095825.txt b/BAFG/MSBNK-BAFG-CSL2311095825.txt index 1549f48e517..3ff3a73172d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095825.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095825.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1cccc2C(=O)N(Cc12)C3CCC(=O)NC3=O CH$IUPAC: InChI=1S/C13H13N3O3/c14-9-3-1-2-7-8(9)6-16(13(7)19)10-4-5-11(17)15-12(10)18/h1-3,10H,4-6,14H2,(H,15,17,18) CH$LINK: CAS 191732-72-6 CH$LINK: INCHIKEY GOTYRUGSSMKFNF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002496; Organic compounds; Organoheterocyclic compounds; Isoindoles and derivatives; Isoindolines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095826.txt b/BAFG/MSBNK-BAFG-CSL2311095826.txt index eb47a57c4de..d8c1f4add60 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095826.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095826.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1cccc2C(=O)N(Cc12)C3CCC(=O)NC3=O CH$IUPAC: InChI=1S/C13H13N3O3/c14-9-3-1-2-7-8(9)6-16(13(7)19)10-4-5-11(17)15-12(10)18/h1-3,10H,4-6,14H2,(H,15,17,18) CH$LINK: CAS 191732-72-6 CH$LINK: INCHIKEY GOTYRUGSSMKFNF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002496; Organic compounds; Organoheterocyclic compounds; Isoindoles and derivatives; Isoindolines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095827.txt b/BAFG/MSBNK-BAFG-CSL2311095827.txt index 9f77fb44491..2943c387c19 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095827.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095827.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1cccc2C(=O)N(Cc12)C3CCC(=O)NC3=O CH$IUPAC: InChI=1S/C13H13N3O3/c14-9-3-1-2-7-8(9)6-16(13(7)19)10-4-5-11(17)15-12(10)18/h1-3,10H,4-6,14H2,(H,15,17,18) CH$LINK: CAS 191732-72-6 CH$LINK: INCHIKEY GOTYRUGSSMKFNF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002496; Organic compounds; Organoheterocyclic compounds; Isoindoles and derivatives; Isoindolines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095828.txt b/BAFG/MSBNK-BAFG-CSL2311095828.txt index 8807de21a3f..b9884d05ac1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095828.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095828.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1cccc2C(=O)N(Cc12)C3CCC(=O)NC3=O CH$IUPAC: InChI=1S/C13H13N3O3/c14-9-3-1-2-7-8(9)6-16(13(7)19)10-4-5-11(17)15-12(10)18/h1-3,10H,4-6,14H2,(H,15,17,18) CH$LINK: CAS 191732-72-6 CH$LINK: INCHIKEY GOTYRUGSSMKFNF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002496; Organic compounds; Organoheterocyclic compounds; Isoindoles and derivatives; Isoindolines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095829.txt b/BAFG/MSBNK-BAFG-CSL2311095829.txt index 216b11b695a..79f755f2b21 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095829.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095829.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1cccc2C(=O)N(Cc12)C3CCC(=O)NC3=O CH$IUPAC: InChI=1S/C13H13N3O3/c14-9-3-1-2-7-8(9)6-16(13(7)19)10-4-5-11(17)15-12(10)18/h1-3,10H,4-6,14H2,(H,15,17,18) CH$LINK: CAS 191732-72-6 CH$LINK: INCHIKEY GOTYRUGSSMKFNF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002496; Organic compounds; Organoheterocyclic compounds; Isoindoles and derivatives; Isoindolines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109583.txt b/BAFG/MSBNK-BAFG-CSL231109583.txt index 2b0b045eb96..6eee4dc63a8 100644 --- a/BAFG/MSBNK-BAFG-CSL231109583.txt +++ b/BAFG/MSBNK-BAFG-CSL231109583.txt @@ -15,6 +15,7 @@ CH$SMILES: C[N+](C)(Cc1ccccc1)Cc2ccccc2 CH$IUPAC: InChI=1S/C16H20N/c1-17(2,13-15-9-5-3-6-10-15)14-16-11-7-4-8-12-16/h3-12H,13-14H2,1-2H3/q+1 CH$LINK: CAS 14800-26-1 CH$LINK: INCHIKEY LNIYNESXCOYFPW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095830.txt b/BAFG/MSBNK-BAFG-CSL2311095830.txt index 1303d7f8060..1b40a5e83f0 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095830.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095830.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1cccc2C(=O)N(Cc12)C3CCC(=O)NC3=O CH$IUPAC: InChI=1S/C13H13N3O3/c14-9-3-1-2-7-8(9)6-16(13(7)19)10-4-5-11(17)15-12(10)18/h1-3,10H,4-6,14H2,(H,15,17,18) CH$LINK: CAS 191732-72-6 CH$LINK: INCHIKEY GOTYRUGSSMKFNF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002496; Organic compounds; Organoheterocyclic compounds; Isoindoles and derivatives; Isoindolines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095831.txt b/BAFG/MSBNK-BAFG-CSL2311095831.txt index 209999f1427..0547b57a2e6 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095831.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095831.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1cccc2C(=O)N(Cc12)C3CCC(=O)NC3=O CH$IUPAC: InChI=1S/C13H13N3O3/c14-9-3-1-2-7-8(9)6-16(13(7)19)10-4-5-11(17)15-12(10)18/h1-3,10H,4-6,14H2,(H,15,17,18) CH$LINK: CAS 191732-72-6 CH$LINK: INCHIKEY GOTYRUGSSMKFNF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002496; Organic compounds; Organoheterocyclic compounds; Isoindoles and derivatives; Isoindolines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095832.txt b/BAFG/MSBNK-BAFG-CSL2311095832.txt index 4fe0adb8d94..993f2c6b493 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095832.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095832.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1cccc2C(=O)N(Cc12)C3CCC(=O)NC3=O CH$IUPAC: InChI=1S/C13H13N3O3/c14-9-3-1-2-7-8(9)6-16(13(7)19)10-4-5-11(17)15-12(10)18/h1-3,10H,4-6,14H2,(H,15,17,18) CH$LINK: CAS 191732-72-6 CH$LINK: INCHIKEY GOTYRUGSSMKFNF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002496; Organic compounds; Organoheterocyclic compounds; Isoindoles and derivatives; Isoindolines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095833.txt b/BAFG/MSBNK-BAFG-CSL2311095833.txt index f9a34188106..c4c59935973 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095833.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095833.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1cccc2C(=O)N(Cc12)C3CCC(=O)NC3=O CH$IUPAC: InChI=1S/C13H13N3O3/c14-9-3-1-2-7-8(9)6-16(13(7)19)10-4-5-11(17)15-12(10)18/h1-3,10H,4-6,14H2,(H,15,17,18) CH$LINK: CAS 191732-72-6 CH$LINK: INCHIKEY GOTYRUGSSMKFNF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002496; Organic compounds; Organoheterocyclic compounds; Isoindoles and derivatives; Isoindolines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095834.txt b/BAFG/MSBNK-BAFG-CSL2311095834.txt index 5bd17033b15..9ea0c2506b1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095834.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095834.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1cccc2C(=O)N(Cc12)C3CCC(=O)NC3=O CH$IUPAC: InChI=1S/C13H13N3O3/c14-9-3-1-2-7-8(9)6-16(13(7)19)10-4-5-11(17)15-12(10)18/h1-3,10H,4-6,14H2,(H,15,17,18) CH$LINK: CAS 191732-72-6 CH$LINK: INCHIKEY GOTYRUGSSMKFNF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002496; Organic compounds; Organoheterocyclic compounds; Isoindoles and derivatives; Isoindolines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095835.txt b/BAFG/MSBNK-BAFG-CSL2311095835.txt index 8f9a2bdcf7b..da8d9d63790 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095835.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095835.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1cccc2C(=O)N(Cc12)C3CCC(=O)NC3=O CH$IUPAC: InChI=1S/C13H13N3O3/c14-9-3-1-2-7-8(9)6-16(13(7)19)10-4-5-11(17)15-12(10)18/h1-3,10H,4-6,14H2,(H,15,17,18) CH$LINK: CAS 191732-72-6 CH$LINK: INCHIKEY GOTYRUGSSMKFNF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002496; Organic compounds; Organoheterocyclic compounds; Isoindoles and derivatives; Isoindolines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095836.txt b/BAFG/MSBNK-BAFG-CSL2311095836.txt index 1d8da9b5813..2dcb5e82ee9 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095836.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095836.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1cccc2C(=O)N(Cc12)C3CCC(=O)NC3=O CH$IUPAC: InChI=1S/C13H13N3O3/c14-9-3-1-2-7-8(9)6-16(13(7)19)10-4-5-11(17)15-12(10)18/h1-3,10H,4-6,14H2,(H,15,17,18) CH$LINK: CAS 191732-72-6 CH$LINK: INCHIKEY GOTYRUGSSMKFNF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002496; Organic compounds; Organoheterocyclic compounds; Isoindoles and derivatives; Isoindolines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095837.txt b/BAFG/MSBNK-BAFG-CSL2311095837.txt index 7c70adbe57c..b9892aab22d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095837.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095837.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1cccc2C(=O)N(Cc12)C3CCC(=O)NC3=O CH$IUPAC: InChI=1S/C13H13N3O3/c14-9-3-1-2-7-8(9)6-16(13(7)19)10-4-5-11(17)15-12(10)18/h1-3,10H,4-6,14H2,(H,15,17,18) CH$LINK: CAS 191732-72-6 CH$LINK: INCHIKEY GOTYRUGSSMKFNF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002496; Organic compounds; Organoheterocyclic compounds; Isoindoles and derivatives; Isoindolines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095838.txt b/BAFG/MSBNK-BAFG-CSL2311095838.txt index 3b2e52f5dc6..b6b86f68df0 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095838.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095838.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1cccc2C(=O)N(Cc12)C3CCC(=O)NC3=O CH$IUPAC: InChI=1S/C13H13N3O3/c14-9-3-1-2-7-8(9)6-16(13(7)19)10-4-5-11(17)15-12(10)18/h1-3,10H,4-6,14H2,(H,15,17,18) CH$LINK: CAS 191732-72-6 CH$LINK: INCHIKEY GOTYRUGSSMKFNF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002496; Organic compounds; Organoheterocyclic compounds; Isoindoles and derivatives; Isoindolines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095839.txt b/BAFG/MSBNK-BAFG-CSL2311095839.txt index c7f1a16f09e..a2f1fbb2f7c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095839.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095839.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)c1ccc(CN[S](C)(=O)=O)cc1[S](=O)(=O)NC(=O)Nc2nc(OC)cc(OC)n2 CH$IUPAC: InChI=1S/C17H21N5O9S2/c1-29-13-8-14(30-2)20-16(19-13)21-17(24)22-33(27,28)12-7-10(9-18-32(4,25)26)5-6-11(12)15(23)31-3/h5-8,18H,9H2,1-4H3,(H2,19,20,21,22,24) CH$LINK: CAS 208465-21-8 CH$LINK: INCHIKEY NIFKBBMCXCMCAO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000490; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Sulfonylureas AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109584.txt b/BAFG/MSBNK-BAFG-CSL231109584.txt index 40706859415..34ce6d2a47e 100644 --- a/BAFG/MSBNK-BAFG-CSL231109584.txt +++ b/BAFG/MSBNK-BAFG-CSL231109584.txt @@ -15,6 +15,7 @@ CH$SMILES: C[N+](C)(Cc1ccccc1)Cc2ccccc2 CH$IUPAC: InChI=1S/C16H20N/c1-17(2,13-15-9-5-3-6-10-15)14-16-11-7-4-8-12-16/h3-12H,13-14H2,1-2H3/q+1 CH$LINK: CAS 14800-26-1 CH$LINK: INCHIKEY LNIYNESXCOYFPW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095840.txt b/BAFG/MSBNK-BAFG-CSL2311095840.txt index 6ae45bb329a..a3851f6ad16 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095840.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095840.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)c1ccc(CN[S](C)(=O)=O)cc1[S](=O)(=O)NC(=O)Nc2nc(OC)cc(OC)n2 CH$IUPAC: InChI=1S/C17H21N5O9S2/c1-29-13-8-14(30-2)20-16(19-13)21-17(24)22-33(27,28)12-7-10(9-18-32(4,25)26)5-6-11(12)15(23)31-3/h5-8,18H,9H2,1-4H3,(H2,19,20,21,22,24) CH$LINK: CAS 208465-21-8 CH$LINK: INCHIKEY NIFKBBMCXCMCAO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000490; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Sulfonylureas AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095841.txt b/BAFG/MSBNK-BAFG-CSL2311095841.txt index eb2934784dc..9b30063b31e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095841.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095841.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)c1ccc(CN[S](C)(=O)=O)cc1[S](=O)(=O)NC(=O)Nc2nc(OC)cc(OC)n2 CH$IUPAC: InChI=1S/C17H21N5O9S2/c1-29-13-8-14(30-2)20-16(19-13)21-17(24)22-33(27,28)12-7-10(9-18-32(4,25)26)5-6-11(12)15(23)31-3/h5-8,18H,9H2,1-4H3,(H2,19,20,21,22,24) CH$LINK: CAS 208465-21-8 CH$LINK: INCHIKEY NIFKBBMCXCMCAO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000490; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Sulfonylureas AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095842.txt b/BAFG/MSBNK-BAFG-CSL2311095842.txt index 8edb85ec5ea..3ce49a16a30 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095842.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095842.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)c1ccc(CN[S](C)(=O)=O)cc1[S](=O)(=O)NC(=O)Nc2nc(OC)cc(OC)n2 CH$IUPAC: InChI=1S/C17H21N5O9S2/c1-29-13-8-14(30-2)20-16(19-13)21-17(24)22-33(27,28)12-7-10(9-18-32(4,25)26)5-6-11(12)15(23)31-3/h5-8,18H,9H2,1-4H3,(H2,19,20,21,22,24) CH$LINK: CAS 208465-21-8 CH$LINK: INCHIKEY NIFKBBMCXCMCAO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000490; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Sulfonylureas AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095843.txt b/BAFG/MSBNK-BAFG-CSL2311095843.txt index 41a3b230fbc..19950500f84 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095843.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095843.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)c1ccc(CN[S](C)(=O)=O)cc1[S](=O)(=O)NC(=O)Nc2nc(OC)cc(OC)n2 CH$IUPAC: InChI=1S/C17H21N5O9S2/c1-29-13-8-14(30-2)20-16(19-13)21-17(24)22-33(27,28)12-7-10(9-18-32(4,25)26)5-6-11(12)15(23)31-3/h5-8,18H,9H2,1-4H3,(H2,19,20,21,22,24) CH$LINK: CAS 208465-21-8 CH$LINK: INCHIKEY NIFKBBMCXCMCAO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000490; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Sulfonylureas AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095844.txt b/BAFG/MSBNK-BAFG-CSL2311095844.txt index 2117714361b..9c248b61863 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095844.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095844.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)c1ccc(CN[S](C)(=O)=O)cc1[S](=O)(=O)NC(=O)Nc2nc(OC)cc(OC)n2 CH$IUPAC: InChI=1S/C17H21N5O9S2/c1-29-13-8-14(30-2)20-16(19-13)21-17(24)22-33(27,28)12-7-10(9-18-32(4,25)26)5-6-11(12)15(23)31-3/h5-8,18H,9H2,1-4H3,(H2,19,20,21,22,24) CH$LINK: CAS 208465-21-8 CH$LINK: INCHIKEY NIFKBBMCXCMCAO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000490; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Sulfonylureas AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095845.txt b/BAFG/MSBNK-BAFG-CSL2311095845.txt index 99683f09c65..810125922cf 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095845.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095845.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)c1ccc(CN[S](C)(=O)=O)cc1[S](=O)(=O)NC(=O)Nc2nc(OC)cc(OC)n2 CH$IUPAC: InChI=1S/C17H21N5O9S2/c1-29-13-8-14(30-2)20-16(19-13)21-17(24)22-33(27,28)12-7-10(9-18-32(4,25)26)5-6-11(12)15(23)31-3/h5-8,18H,9H2,1-4H3,(H2,19,20,21,22,24) CH$LINK: CAS 208465-21-8 CH$LINK: INCHIKEY NIFKBBMCXCMCAO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000490; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Sulfonylureas AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095846.txt b/BAFG/MSBNK-BAFG-CSL2311095846.txt index c2653faeaa5..d66281ef701 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095846.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095846.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)c1ccc(CN[S](C)(=O)=O)cc1[S](=O)(=O)NC(=O)Nc2nc(OC)cc(OC)n2 CH$IUPAC: InChI=1S/C17H21N5O9S2/c1-29-13-8-14(30-2)20-16(19-13)21-17(24)22-33(27,28)12-7-10(9-18-32(4,25)26)5-6-11(12)15(23)31-3/h5-8,18H,9H2,1-4H3,(H2,19,20,21,22,24) CH$LINK: CAS 208465-21-8 CH$LINK: INCHIKEY NIFKBBMCXCMCAO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000490; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Sulfonylureas AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095847.txt b/BAFG/MSBNK-BAFG-CSL2311095847.txt index 56d7d3bfb2b..1f551183935 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095847.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095847.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)c1ccc(CN[S](C)(=O)=O)cc1[S](=O)(=O)NC(=O)Nc2nc(OC)cc(OC)n2 CH$IUPAC: InChI=1S/C17H21N5O9S2/c1-29-13-8-14(30-2)20-16(19-13)21-17(24)22-33(27,28)12-7-10(9-18-32(4,25)26)5-6-11(12)15(23)31-3/h5-8,18H,9H2,1-4H3,(H2,19,20,21,22,24) CH$LINK: CAS 208465-21-8 CH$LINK: INCHIKEY NIFKBBMCXCMCAO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000490; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Sulfonylureas AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095848.txt b/BAFG/MSBNK-BAFG-CSL2311095848.txt index e4eb201d43b..830c2c2aa12 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095848.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095848.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)c1ccc(CN[S](C)(=O)=O)cc1[S](=O)(=O)NC(=O)Nc2nc(OC)cc(OC)n2 CH$IUPAC: InChI=1S/C17H21N5O9S2/c1-29-13-8-14(30-2)20-16(19-13)21-17(24)22-33(27,28)12-7-10(9-18-32(4,25)26)5-6-11(12)15(23)31-3/h5-8,18H,9H2,1-4H3,(H2,19,20,21,22,24) CH$LINK: CAS 208465-21-8 CH$LINK: INCHIKEY NIFKBBMCXCMCAO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000490; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Sulfonylureas AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095849.txt b/BAFG/MSBNK-BAFG-CSL2311095849.txt index 45885c176f9..02d4c4dff57 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095849.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095849.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)c1ccc(CN[S](C)(=O)=O)cc1[S](=O)(=O)NC(=O)Nc2nc(OC)cc(OC)n2 CH$IUPAC: InChI=1S/C17H21N5O9S2/c1-29-13-8-14(30-2)20-16(19-13)21-17(24)22-33(27,28)12-7-10(9-18-32(4,25)26)5-6-11(12)15(23)31-3/h5-8,18H,9H2,1-4H3,(H2,19,20,21,22,24) CH$LINK: CAS 208465-21-8 CH$LINK: INCHIKEY NIFKBBMCXCMCAO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000490; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Sulfonylureas AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109585.txt b/BAFG/MSBNK-BAFG-CSL231109585.txt index 28ec72f89c5..9fc24b25637 100644 --- a/BAFG/MSBNK-BAFG-CSL231109585.txt +++ b/BAFG/MSBNK-BAFG-CSL231109585.txt @@ -15,6 +15,7 @@ CH$SMILES: C[N+](C)(Cc1ccccc1)Cc2ccccc2 CH$IUPAC: InChI=1S/C16H20N/c1-17(2,13-15-9-5-3-6-10-15)14-16-11-7-4-8-12-16/h3-12H,13-14H2,1-2H3/q+1 CH$LINK: CAS 14800-26-1 CH$LINK: INCHIKEY LNIYNESXCOYFPW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095850.txt b/BAFG/MSBNK-BAFG-CSL2311095850.txt index 0109a4cedca..9099c4c1a85 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095850.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095850.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)c1ccc(CN[S](C)(=O)=O)cc1[S](=O)(=O)NC(=O)Nc2nc(OC)cc(OC)n2 CH$IUPAC: InChI=1S/C17H21N5O9S2/c1-29-13-8-14(30-2)20-16(19-13)21-17(24)22-33(27,28)12-7-10(9-18-32(4,25)26)5-6-11(12)15(23)31-3/h5-8,18H,9H2,1-4H3,(H2,19,20,21,22,24) CH$LINK: CAS 208465-21-8 CH$LINK: INCHIKEY NIFKBBMCXCMCAO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000490; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Sulfonylureas AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095851.txt b/BAFG/MSBNK-BAFG-CSL2311095851.txt index 402cb110136..3bd56936603 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095851.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095851.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)c1ccc(CN[S](C)(=O)=O)cc1[S](=O)(=O)NC(=O)Nc2nc(OC)cc(OC)n2 CH$IUPAC: InChI=1S/C17H21N5O9S2/c1-29-13-8-14(30-2)20-16(19-13)21-17(24)22-33(27,28)12-7-10(9-18-32(4,25)26)5-6-11(12)15(23)31-3/h5-8,18H,9H2,1-4H3,(H2,19,20,21,22,24) CH$LINK: CAS 208465-21-8 CH$LINK: INCHIKEY NIFKBBMCXCMCAO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000490; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Sulfonylureas AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095852.txt b/BAFG/MSBNK-BAFG-CSL2311095852.txt index a3f5f45d572..a6d091a8d16 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095852.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095852.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)c1ccc(CN[S](C)(=O)=O)cc1[S](=O)(=O)NC(=O)Nc2nc(OC)cc(OC)n2 CH$IUPAC: InChI=1S/C17H21N5O9S2/c1-29-13-8-14(30-2)20-16(19-13)21-17(24)22-33(27,28)12-7-10(9-18-32(4,25)26)5-6-11(12)15(23)31-3/h5-8,18H,9H2,1-4H3,(H2,19,20,21,22,24) CH$LINK: CAS 208465-21-8 CH$LINK: INCHIKEY NIFKBBMCXCMCAO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000490; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Sulfonylureas AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095853.txt b/BAFG/MSBNK-BAFG-CSL2311095853.txt index 1880763f5ff..7f105d88594 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095853.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095853.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)c1ccc(CN[S](C)(=O)=O)cc1[S](=O)(=O)NC(=O)Nc2nc(OC)cc(OC)n2 CH$IUPAC: InChI=1S/C17H21N5O9S2/c1-29-13-8-14(30-2)20-16(19-13)21-17(24)22-33(27,28)12-7-10(9-18-32(4,25)26)5-6-11(12)15(23)31-3/h5-8,18H,9H2,1-4H3,(H2,19,20,21,22,24) CH$LINK: CAS 208465-21-8 CH$LINK: INCHIKEY NIFKBBMCXCMCAO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000490; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Sulfonylureas AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095854.txt b/BAFG/MSBNK-BAFG-CSL2311095854.txt index ce9ba928e6f..c93e934f861 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095854.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095854.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)c1ccc(CN[S](C)(=O)=O)cc1[S](=O)(=O)NC(=O)Nc2nc(OC)cc(OC)n2 CH$IUPAC: InChI=1S/C17H21N5O9S2/c1-29-13-8-14(30-2)20-16(19-13)21-17(24)22-33(27,28)12-7-10(9-18-32(4,25)26)5-6-11(12)15(23)31-3/h5-8,18H,9H2,1-4H3,(H2,19,20,21,22,24) CH$LINK: CAS 208465-21-8 CH$LINK: INCHIKEY NIFKBBMCXCMCAO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000490; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Sulfonylureas AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095855.txt b/BAFG/MSBNK-BAFG-CSL2311095855.txt index 2bb8195ffdf..1c4859df4e2 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095855.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095855.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1cc(Cl)c(cc1C(O)=O)[S](N)(=O)=O CH$IUPAC: InChI=1S/C7H7ClN2O4S/c8-4-2-5(9)3(7(11)12)1-6(4)15(10,13)14/h1-2H,9H2,(H,11,12)(H2,10,13,14) CH$LINK: CAS 3086-91-7 CH$LINK: INCHIKEY QQLJBZFXGDHSRU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095856.txt b/BAFG/MSBNK-BAFG-CSL2311095856.txt index 3e2683ae551..c0056279ac2 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095856.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095856.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1cc(Cl)c(cc1C(O)=O)[S](N)(=O)=O CH$IUPAC: InChI=1S/C7H7ClN2O4S/c8-4-2-5(9)3(7(11)12)1-6(4)15(10,13)14/h1-2H,9H2,(H,11,12)(H2,10,13,14) CH$LINK: CAS 3086-91-7 CH$LINK: INCHIKEY QQLJBZFXGDHSRU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095857.txt b/BAFG/MSBNK-BAFG-CSL2311095857.txt index 7b104c6dc60..1dac491d719 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095857.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095857.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1cc(Cl)c(cc1C(O)=O)[S](N)(=O)=O CH$IUPAC: InChI=1S/C7H7ClN2O4S/c8-4-2-5(9)3(7(11)12)1-6(4)15(10,13)14/h1-2H,9H2,(H,11,12)(H2,10,13,14) CH$LINK: CAS 3086-91-7 CH$LINK: INCHIKEY QQLJBZFXGDHSRU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095858.txt b/BAFG/MSBNK-BAFG-CSL2311095858.txt index 7076e5f26b8..558ebd72ac1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095858.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095858.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1cc(Cl)c(cc1C(O)=O)[S](N)(=O)=O CH$IUPAC: InChI=1S/C7H7ClN2O4S/c8-4-2-5(9)3(7(11)12)1-6(4)15(10,13)14/h1-2H,9H2,(H,11,12)(H2,10,13,14) CH$LINK: CAS 3086-91-7 CH$LINK: INCHIKEY QQLJBZFXGDHSRU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095859.txt b/BAFG/MSBNK-BAFG-CSL2311095859.txt index a432a91539f..3616683d2b2 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095859.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095859.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1cc(Cl)c(cc1C(O)=O)[S](N)(=O)=O CH$IUPAC: InChI=1S/C7H7ClN2O4S/c8-4-2-5(9)3(7(11)12)1-6(4)15(10,13)14/h1-2H,9H2,(H,11,12)(H2,10,13,14) CH$LINK: CAS 3086-91-7 CH$LINK: INCHIKEY QQLJBZFXGDHSRU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109586.txt b/BAFG/MSBNK-BAFG-CSL231109586.txt index 5f4aad17d04..2304dd1ff8a 100644 --- a/BAFG/MSBNK-BAFG-CSL231109586.txt +++ b/BAFG/MSBNK-BAFG-CSL231109586.txt @@ -15,6 +15,7 @@ CH$SMILES: C[N+](C)(Cc1ccccc1)Cc2ccccc2 CH$IUPAC: InChI=1S/C16H20N/c1-17(2,13-15-9-5-3-6-10-15)14-16-11-7-4-8-12-16/h3-12H,13-14H2,1-2H3/q+1 CH$LINK: CAS 14800-26-1 CH$LINK: INCHIKEY LNIYNESXCOYFPW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095860.txt b/BAFG/MSBNK-BAFG-CSL2311095860.txt index bee28119742..69e29b78270 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095860.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095860.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1cc(Cl)c(cc1C(O)=O)[S](N)(=O)=O CH$IUPAC: InChI=1S/C7H7ClN2O4S/c8-4-2-5(9)3(7(11)12)1-6(4)15(10,13)14/h1-2H,9H2,(H,11,12)(H2,10,13,14) CH$LINK: CAS 3086-91-7 CH$LINK: INCHIKEY QQLJBZFXGDHSRU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095861.txt b/BAFG/MSBNK-BAFG-CSL2311095861.txt index 3673c954aff..f781d071a85 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095861.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095861.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1cc(Cl)c(cc1C(O)=O)[S](N)(=O)=O CH$IUPAC: InChI=1S/C7H7ClN2O4S/c8-4-2-5(9)3(7(11)12)1-6(4)15(10,13)14/h1-2H,9H2,(H,11,12)(H2,10,13,14) CH$LINK: CAS 3086-91-7 CH$LINK: INCHIKEY QQLJBZFXGDHSRU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095862.txt b/BAFG/MSBNK-BAFG-CSL2311095862.txt index 552ca2c94e6..4fe125bb66e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095862.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095862.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1cc(Cl)c(cc1C(O)=O)[S](N)(=O)=O CH$IUPAC: InChI=1S/C7H7ClN2O4S/c8-4-2-5(9)3(7(11)12)1-6(4)15(10,13)14/h1-2H,9H2,(H,11,12)(H2,10,13,14) CH$LINK: CAS 3086-91-7 CH$LINK: INCHIKEY QQLJBZFXGDHSRU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095863.txt b/BAFG/MSBNK-BAFG-CSL2311095863.txt index 52baf341101..4efd4234778 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095863.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095863.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1cc(Cl)c(cc1C(O)=O)[S](N)(=O)=O CH$IUPAC: InChI=1S/C7H7ClN2O4S/c8-4-2-5(9)3(7(11)12)1-6(4)15(10,13)14/h1-2H,9H2,(H,11,12)(H2,10,13,14) CH$LINK: CAS 3086-91-7 CH$LINK: INCHIKEY QQLJBZFXGDHSRU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095864.txt b/BAFG/MSBNK-BAFG-CSL2311095864.txt index 12f37e3fbeb..420e1e9d4f7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095864.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095864.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1cc(Cl)c(cc1C(O)=O)[S](N)(=O)=O CH$IUPAC: InChI=1S/C7H7ClN2O4S/c8-4-2-5(9)3(7(11)12)1-6(4)15(10,13)14/h1-2H,9H2,(H,11,12)(H2,10,13,14) CH$LINK: CAS 3086-91-7 CH$LINK: INCHIKEY QQLJBZFXGDHSRU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095865.txt b/BAFG/MSBNK-BAFG-CSL2311095865.txt index aa45e86500a..08ed191057a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095865.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095865.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1cc(Cl)c(cc1C(O)=O)[S](N)(=O)=O CH$IUPAC: InChI=1S/C7H7ClN2O4S/c8-4-2-5(9)3(7(11)12)1-6(4)15(10,13)14/h1-2H,9H2,(H,11,12)(H2,10,13,14) CH$LINK: CAS 3086-91-7 CH$LINK: INCHIKEY QQLJBZFXGDHSRU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095866.txt b/BAFG/MSBNK-BAFG-CSL2311095866.txt index d5a130a5d77..cadfaacefad 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095866.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095866.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1cc(Cl)c(cc1C(O)=O)[S](N)(=O)=O CH$IUPAC: InChI=1S/C7H7ClN2O4S/c8-4-2-5(9)3(7(11)12)1-6(4)15(10,13)14/h1-2H,9H2,(H,11,12)(H2,10,13,14) CH$LINK: CAS 3086-91-7 CH$LINK: INCHIKEY QQLJBZFXGDHSRU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095867.txt b/BAFG/MSBNK-BAFG-CSL2311095867.txt index cd5ee08a950..dffa69415a7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095867.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095867.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1cc(Cl)c(cc1C(O)=O)[S](N)(=O)=O CH$IUPAC: InChI=1S/C7H7ClN2O4S/c8-4-2-5(9)3(7(11)12)1-6(4)15(10,13)14/h1-2H,9H2,(H,11,12)(H2,10,13,14) CH$LINK: CAS 3086-91-7 CH$LINK: INCHIKEY QQLJBZFXGDHSRU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095868.txt b/BAFG/MSBNK-BAFG-CSL2311095868.txt index cdd645b1fbe..108d1495cc9 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095868.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095868.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1cc(Cl)c(cc1C(O)=O)[S](N)(=O)=O CH$IUPAC: InChI=1S/C7H7ClN2O4S/c8-4-2-5(9)3(7(11)12)1-6(4)15(10,13)14/h1-2H,9H2,(H,11,12)(H2,10,13,14) CH$LINK: CAS 3086-91-7 CH$LINK: INCHIKEY QQLJBZFXGDHSRU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095869.txt b/BAFG/MSBNK-BAFG-CSL2311095869.txt index 463af15b4c8..07382b9d198 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095869.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095869.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1cc(Cl)c(cc1C(O)=O)[S](N)(=O)=O CH$IUPAC: InChI=1S/C7H7ClN2O4S/c8-4-2-5(9)3(7(11)12)1-6(4)15(10,13)14/h1-2H,9H2,(H,11,12)(H2,10,13,14) CH$LINK: CAS 3086-91-7 CH$LINK: INCHIKEY QQLJBZFXGDHSRU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109587.txt b/BAFG/MSBNK-BAFG-CSL231109587.txt index ef5ce603636..51d49705a4d 100644 --- a/BAFG/MSBNK-BAFG-CSL231109587.txt +++ b/BAFG/MSBNK-BAFG-CSL231109587.txt @@ -15,6 +15,7 @@ CH$SMILES: C[N+](C)(Cc1ccccc1)Cc2ccccc2 CH$IUPAC: InChI=1S/C16H20N/c1-17(2,13-15-9-5-3-6-10-15)14-16-11-7-4-8-12-16/h3-12H,13-14H2,1-2H3/q+1 CH$LINK: CAS 14800-26-1 CH$LINK: INCHIKEY LNIYNESXCOYFPW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095870.txt b/BAFG/MSBNK-BAFG-CSL2311095870.txt index 88398e5d1ce..533f7c38b4b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095870.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095870.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1cc(Cl)c(cc1C(O)=O)[S](N)(=O)=O CH$IUPAC: InChI=1S/C7H7ClN2O4S/c8-4-2-5(9)3(7(11)12)1-6(4)15(10,13)14/h1-2H,9H2,(H,11,12)(H2,10,13,14) CH$LINK: CAS 3086-91-7 CH$LINK: INCHIKEY QQLJBZFXGDHSRU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095871.txt b/BAFG/MSBNK-BAFG-CSL2311095871.txt index 09e6090bdb8..cee5047b23b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095871.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095871.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1cccc(c1)[C@@]2(O)CCCC[C@@H]2CN(C)C CH$IUPAC: InChI=1S/C16H25NO2/c1-17(2)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)19-3/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3/t14-,16+/m1/s1 CH$LINK: CAS 27203-92-5 CH$LINK: INCHIKEY TVYLLZQTGLZFBW-ZBFHGGJFSA-N +CH$LINK: ChemOnt CHEMONTID:0000138; Organic compounds; Benzenoids; Phenol ethers; Anisoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095872.txt b/BAFG/MSBNK-BAFG-CSL2311095872.txt index 3c1a516b436..e1ef29d1dfd 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095872.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095872.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1cccc(c1)[C@@]2(O)CCCC[C@@H]2CN(C)C CH$IUPAC: InChI=1S/C16H25NO2/c1-17(2)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)19-3/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3/t14-,16+/m1/s1 CH$LINK: CAS 27203-92-5 CH$LINK: INCHIKEY TVYLLZQTGLZFBW-ZBFHGGJFSA-N +CH$LINK: ChemOnt CHEMONTID:0000138; Organic compounds; Benzenoids; Phenol ethers; Anisoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095873.txt b/BAFG/MSBNK-BAFG-CSL2311095873.txt index f826adffc52..3a4640e98a6 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095873.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095873.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1cccc(c1)[C@@]2(O)CCCC[C@@H]2CN(C)C CH$IUPAC: InChI=1S/C16H25NO2/c1-17(2)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)19-3/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3/t14-,16+/m1/s1 CH$LINK: CAS 27203-92-5 CH$LINK: INCHIKEY TVYLLZQTGLZFBW-ZBFHGGJFSA-N +CH$LINK: ChemOnt CHEMONTID:0000138; Organic compounds; Benzenoids; Phenol ethers; Anisoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095874.txt b/BAFG/MSBNK-BAFG-CSL2311095874.txt index d10901fcfd2..e313f0857c2 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095874.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095874.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1cccc(c1)[C@@]2(O)CCCC[C@@H]2CN(C)C CH$IUPAC: InChI=1S/C16H25NO2/c1-17(2)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)19-3/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3/t14-,16+/m1/s1 CH$LINK: CAS 27203-92-5 CH$LINK: INCHIKEY TVYLLZQTGLZFBW-ZBFHGGJFSA-N +CH$LINK: ChemOnt CHEMONTID:0000138; Organic compounds; Benzenoids; Phenol ethers; Anisoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095875.txt b/BAFG/MSBNK-BAFG-CSL2311095875.txt index e8c2bdb93f6..45223e0d061 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095875.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095875.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1cccc(c1)[C@@]2(O)CCCC[C@@H]2CN(C)C CH$IUPAC: InChI=1S/C16H25NO2/c1-17(2)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)19-3/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3/t14-,16+/m1/s1 CH$LINK: CAS 27203-92-5 CH$LINK: INCHIKEY TVYLLZQTGLZFBW-ZBFHGGJFSA-N +CH$LINK: ChemOnt CHEMONTID:0000138; Organic compounds; Benzenoids; Phenol ethers; Anisoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095876.txt b/BAFG/MSBNK-BAFG-CSL2311095876.txt index 32a9aec7e7b..7fd737a6059 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095876.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095876.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1cccc(c1)[C@@]2(O)CCCC[C@@H]2CN(C)C CH$IUPAC: InChI=1S/C16H25NO2/c1-17(2)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)19-3/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3/t14-,16+/m1/s1 CH$LINK: CAS 27203-92-5 CH$LINK: INCHIKEY TVYLLZQTGLZFBW-ZBFHGGJFSA-N +CH$LINK: ChemOnt CHEMONTID:0000138; Organic compounds; Benzenoids; Phenol ethers; Anisoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095877.txt b/BAFG/MSBNK-BAFG-CSL2311095877.txt index b4165880648..8b2afb546bc 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095877.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095877.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1cccc(c1)[C@@]2(O)CCCC[C@@H]2CN(C)C CH$IUPAC: InChI=1S/C16H25NO2/c1-17(2)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)19-3/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3/t14-,16+/m1/s1 CH$LINK: CAS 27203-92-5 CH$LINK: INCHIKEY TVYLLZQTGLZFBW-ZBFHGGJFSA-N +CH$LINK: ChemOnt CHEMONTID:0000138; Organic compounds; Benzenoids; Phenol ethers; Anisoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095878.txt b/BAFG/MSBNK-BAFG-CSL2311095878.txt index 2159b145db8..3e5addf7e2e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095878.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095878.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1cccc(c1)[C@@]2(O)CCCC[C@@H]2CN(C)C CH$IUPAC: InChI=1S/C16H25NO2/c1-17(2)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)19-3/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3/t14-,16+/m1/s1 CH$LINK: CAS 27203-92-5 CH$LINK: INCHIKEY TVYLLZQTGLZFBW-ZBFHGGJFSA-N +CH$LINK: ChemOnt CHEMONTID:0000138; Organic compounds; Benzenoids; Phenol ethers; Anisoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095879.txt b/BAFG/MSBNK-BAFG-CSL2311095879.txt index d7587360cca..211753235f8 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095879.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095879.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1cccc(c1)[C@@]2(O)CCCC[C@@H]2CN(C)C CH$IUPAC: InChI=1S/C16H25NO2/c1-17(2)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)19-3/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3/t14-,16+/m1/s1 CH$LINK: CAS 27203-92-5 CH$LINK: INCHIKEY TVYLLZQTGLZFBW-ZBFHGGJFSA-N +CH$LINK: ChemOnt CHEMONTID:0000138; Organic compounds; Benzenoids; Phenol ethers; Anisoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109588.txt b/BAFG/MSBNK-BAFG-CSL231109588.txt index 3d23214a803..4e0ee1214e6 100644 --- a/BAFG/MSBNK-BAFG-CSL231109588.txt +++ b/BAFG/MSBNK-BAFG-CSL231109588.txt @@ -15,6 +15,7 @@ CH$SMILES: C[N+](C)(Cc1ccccc1)Cc2ccccc2 CH$IUPAC: InChI=1S/C16H20N/c1-17(2,13-15-9-5-3-6-10-15)14-16-11-7-4-8-12-16/h3-12H,13-14H2,1-2H3/q+1 CH$LINK: CAS 14800-26-1 CH$LINK: INCHIKEY LNIYNESXCOYFPW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095880.txt b/BAFG/MSBNK-BAFG-CSL2311095880.txt index 9a7867d001d..50e18a5a50c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095880.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095880.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1cccc(c1)[C@@]2(O)CCCC[C@@H]2CN(C)C CH$IUPAC: InChI=1S/C16H25NO2/c1-17(2)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)19-3/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3/t14-,16+/m1/s1 CH$LINK: CAS 27203-92-5 CH$LINK: INCHIKEY TVYLLZQTGLZFBW-ZBFHGGJFSA-N +CH$LINK: ChemOnt CHEMONTID:0000138; Organic compounds; Benzenoids; Phenol ethers; Anisoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095881.txt b/BAFG/MSBNK-BAFG-CSL2311095881.txt index 5130f139d0b..50689b32557 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095881.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095881.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1cccc(c1)[C@@]2(O)CCCC[C@@H]2CN(C)C CH$IUPAC: InChI=1S/C16H25NO2/c1-17(2)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)19-3/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3/t14-,16+/m1/s1 CH$LINK: CAS 27203-92-5 CH$LINK: INCHIKEY TVYLLZQTGLZFBW-ZBFHGGJFSA-N +CH$LINK: ChemOnt CHEMONTID:0000138; Organic compounds; Benzenoids; Phenol ethers; Anisoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095882.txt b/BAFG/MSBNK-BAFG-CSL2311095882.txt index 3e6e5d8d747..5add32c9112 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095882.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095882.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1cccc(c1)[C@@]2(O)CCCC[C@@H]2CN(C)C CH$IUPAC: InChI=1S/C16H25NO2/c1-17(2)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)19-3/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3/t14-,16+/m1/s1 CH$LINK: CAS 27203-92-5 CH$LINK: INCHIKEY TVYLLZQTGLZFBW-ZBFHGGJFSA-N +CH$LINK: ChemOnt CHEMONTID:0000138; Organic compounds; Benzenoids; Phenol ethers; Anisoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095883.txt b/BAFG/MSBNK-BAFG-CSL2311095883.txt index 175a00ebdb8..969d16476d3 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095883.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095883.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1cccc(c1)[C@@]2(O)CCCC[C@@H]2CN(C)C CH$IUPAC: InChI=1S/C16H25NO2/c1-17(2)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)19-3/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3/t14-,16+/m1/s1 CH$LINK: CAS 27203-92-5 CH$LINK: INCHIKEY TVYLLZQTGLZFBW-ZBFHGGJFSA-N +CH$LINK: ChemOnt CHEMONTID:0000138; Organic compounds; Benzenoids; Phenol ethers; Anisoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095884.txt b/BAFG/MSBNK-BAFG-CSL2311095884.txt index 6099ecb3b81..ff3de9a32d3 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095884.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095884.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1cccc(c1)[C@@]2(O)CCCC[C@@H]2CN(C)C CH$IUPAC: InChI=1S/C16H25NO2/c1-17(2)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)19-3/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3/t14-,16+/m1/s1 CH$LINK: CAS 27203-92-5 CH$LINK: INCHIKEY TVYLLZQTGLZFBW-ZBFHGGJFSA-N +CH$LINK: ChemOnt CHEMONTID:0000138; Organic compounds; Benzenoids; Phenol ethers; Anisoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095885.txt b/BAFG/MSBNK-BAFG-CSL2311095885.txt index 1a89b49100f..ec0dd327822 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095885.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095885.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1cccc(c1)[C@@]2(O)CCCC[C@@H]2CN(C)C CH$IUPAC: InChI=1S/C16H25NO2/c1-17(2)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)19-3/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3/t14-,16+/m1/s1 CH$LINK: CAS 27203-92-5 CH$LINK: INCHIKEY TVYLLZQTGLZFBW-ZBFHGGJFSA-N +CH$LINK: ChemOnt CHEMONTID:0000138; Organic compounds; Benzenoids; Phenol ethers; Anisoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095886.txt b/BAFG/MSBNK-BAFG-CSL2311095886.txt index 4863d16b496..4a49d460286 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095886.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095886.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1cccc(c1)[C@@]2(O)CCCC[C@@H]2CN(C)C CH$IUPAC: InChI=1S/C16H25NO2/c1-17(2)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)19-3/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3/t14-,16+/m1/s1 CH$LINK: CAS 27203-92-5 CH$LINK: INCHIKEY TVYLLZQTGLZFBW-ZBFHGGJFSA-N +CH$LINK: ChemOnt CHEMONTID:0000138; Organic compounds; Benzenoids; Phenol ethers; Anisoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095887.txt b/BAFG/MSBNK-BAFG-CSL2311095887.txt index f234d7e321b..5c8d03b0289 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095887.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095887.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C(Nc2ccc(OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)cc2)C CH$IUPAC: InChI=1S/C14H17NO8/c1-6(16)15-7-2-4-8(5-3-7)22-14-11(19)9(17)10(18)12(23-14)13(20)21/h2-5,9-12,14,17-19H,1H3,(H,15,16)(H,20,21)/t9-,10-,11+,12-,14?/m0/s1 CH$LINK: CAS 16110-10-4 CH$LINK: INCHIKEY IPROLSVTVHAQLE-ZAOAHOKWSA-N +CH$LINK: ChemOnt CHEMONTID:0000011; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbohydrates and carbohydrate conjugates AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095888.txt b/BAFG/MSBNK-BAFG-CSL2311095888.txt index a2d421d203a..1cb9d31347f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095888.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095888.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C(Nc2ccc(OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)cc2)C CH$IUPAC: InChI=1S/C14H17NO8/c1-6(16)15-7-2-4-8(5-3-7)22-14-11(19)9(17)10(18)12(23-14)13(20)21/h2-5,9-12,14,17-19H,1H3,(H,15,16)(H,20,21)/t9-,10-,11+,12-,14?/m0/s1 CH$LINK: CAS 16110-10-4 CH$LINK: INCHIKEY IPROLSVTVHAQLE-ZAOAHOKWSA-N +CH$LINK: ChemOnt CHEMONTID:0000011; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbohydrates and carbohydrate conjugates AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095889.txt b/BAFG/MSBNK-BAFG-CSL2311095889.txt index e8a1d3c5f30..c95125649ba 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095889.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095889.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C(Nc2ccc(OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)cc2)C CH$IUPAC: InChI=1S/C14H17NO8/c1-6(16)15-7-2-4-8(5-3-7)22-14-11(19)9(17)10(18)12(23-14)13(20)21/h2-5,9-12,14,17-19H,1H3,(H,15,16)(H,20,21)/t9-,10-,11+,12-,14?/m0/s1 CH$LINK: CAS 16110-10-4 CH$LINK: INCHIKEY IPROLSVTVHAQLE-ZAOAHOKWSA-N +CH$LINK: ChemOnt CHEMONTID:0000011; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbohydrates and carbohydrate conjugates AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109589.txt b/BAFG/MSBNK-BAFG-CSL231109589.txt index 3c68ae04049..7875f4a45b7 100644 --- a/BAFG/MSBNK-BAFG-CSL231109589.txt +++ b/BAFG/MSBNK-BAFG-CSL231109589.txt @@ -15,6 +15,7 @@ CH$SMILES: C[N+](C)(Cc1ccccc1)Cc2ccccc2 CH$IUPAC: InChI=1S/C16H20N/c1-17(2,13-15-9-5-3-6-10-15)14-16-11-7-4-8-12-16/h3-12H,13-14H2,1-2H3/q+1 CH$LINK: CAS 14800-26-1 CH$LINK: INCHIKEY LNIYNESXCOYFPW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095890.txt b/BAFG/MSBNK-BAFG-CSL2311095890.txt index 46798d3083f..38fe27aa738 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095890.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095890.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C(Nc2ccc(OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)cc2)C CH$IUPAC: InChI=1S/C14H17NO8/c1-6(16)15-7-2-4-8(5-3-7)22-14-11(19)9(17)10(18)12(23-14)13(20)21/h2-5,9-12,14,17-19H,1H3,(H,15,16)(H,20,21)/t9-,10-,11+,12-,14?/m0/s1 CH$LINK: CAS 16110-10-4 CH$LINK: INCHIKEY IPROLSVTVHAQLE-ZAOAHOKWSA-N +CH$LINK: ChemOnt CHEMONTID:0000011; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbohydrates and carbohydrate conjugates AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095891.txt b/BAFG/MSBNK-BAFG-CSL2311095891.txt index df74cd5deb2..0b1626a1734 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095891.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095891.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C(Nc2ccc(OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)cc2)C CH$IUPAC: InChI=1S/C14H17NO8/c1-6(16)15-7-2-4-8(5-3-7)22-14-11(19)9(17)10(18)12(23-14)13(20)21/h2-5,9-12,14,17-19H,1H3,(H,15,16)(H,20,21)/t9-,10-,11+,12-,14?/m0/s1 CH$LINK: CAS 16110-10-4 CH$LINK: INCHIKEY IPROLSVTVHAQLE-ZAOAHOKWSA-N +CH$LINK: ChemOnt CHEMONTID:0000011; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbohydrates and carbohydrate conjugates AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095892.txt b/BAFG/MSBNK-BAFG-CSL2311095892.txt index 4c840d1c23c..6fdac020e9d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095892.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095892.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C(Nc2ccc(OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)cc2)C CH$IUPAC: InChI=1S/C14H17NO8/c1-6(16)15-7-2-4-8(5-3-7)22-14-11(19)9(17)10(18)12(23-14)13(20)21/h2-5,9-12,14,17-19H,1H3,(H,15,16)(H,20,21)/t9-,10-,11+,12-,14?/m0/s1 CH$LINK: CAS 16110-10-4 CH$LINK: INCHIKEY IPROLSVTVHAQLE-ZAOAHOKWSA-N +CH$LINK: ChemOnt CHEMONTID:0000011; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbohydrates and carbohydrate conjugates AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095893.txt b/BAFG/MSBNK-BAFG-CSL2311095893.txt index 2b62de8284b..85a42e5a2c4 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095893.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095893.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C(Nc2ccc(OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)cc2)C CH$IUPAC: InChI=1S/C14H17NO8/c1-6(16)15-7-2-4-8(5-3-7)22-14-11(19)9(17)10(18)12(23-14)13(20)21/h2-5,9-12,14,17-19H,1H3,(H,15,16)(H,20,21)/t9-,10-,11+,12-,14?/m0/s1 CH$LINK: CAS 16110-10-4 CH$LINK: INCHIKEY IPROLSVTVHAQLE-ZAOAHOKWSA-N +CH$LINK: ChemOnt CHEMONTID:0000011; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbohydrates and carbohydrate conjugates AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095894.txt b/BAFG/MSBNK-BAFG-CSL2311095894.txt index fb19dfb4951..64e85017a40 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095894.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095894.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C(=Nc2nc[nH]c2C1=O)N CH$IUPAC: InChI=1S/C6H7N5O/c1-11-5(12)3-4(9-2-8-3)10-6(11)7/h2H,1H3,(H2,7,10)(H,8,9) CH$LINK: CAS 938-85-2 CH$LINK: INCHIKEY RFLVMTUMFYRZCB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095895.txt b/BAFG/MSBNK-BAFG-CSL2311095895.txt index 45b5ec9e6fa..90f3e6dd3d4 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095895.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095895.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C(=Nc2nc[nH]c2C1=O)N CH$IUPAC: InChI=1S/C6H7N5O/c1-11-5(12)3-4(9-2-8-3)10-6(11)7/h2H,1H3,(H2,7,10)(H,8,9) CH$LINK: CAS 938-85-2 CH$LINK: INCHIKEY RFLVMTUMFYRZCB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095896.txt b/BAFG/MSBNK-BAFG-CSL2311095896.txt index 360c27b4feb..f34d6035f61 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095896.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095896.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C(=Nc2nc[nH]c2C1=O)N CH$IUPAC: InChI=1S/C6H7N5O/c1-11-5(12)3-4(9-2-8-3)10-6(11)7/h2H,1H3,(H2,7,10)(H,8,9) CH$LINK: CAS 938-85-2 CH$LINK: INCHIKEY RFLVMTUMFYRZCB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095897.txt b/BAFG/MSBNK-BAFG-CSL2311095897.txt index c003fd494f9..bde8d37b50a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095897.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095897.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C(=Nc2nc[nH]c2C1=O)N CH$IUPAC: InChI=1S/C6H7N5O/c1-11-5(12)3-4(9-2-8-3)10-6(11)7/h2H,1H3,(H2,7,10)(H,8,9) CH$LINK: CAS 938-85-2 CH$LINK: INCHIKEY RFLVMTUMFYRZCB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095898.txt b/BAFG/MSBNK-BAFG-CSL2311095898.txt index 99e879f382e..4e6c1c934b7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095898.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095898.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C(=Nc2nc[nH]c2C1=O)N CH$IUPAC: InChI=1S/C6H7N5O/c1-11-5(12)3-4(9-2-8-3)10-6(11)7/h2H,1H3,(H2,7,10)(H,8,9) CH$LINK: CAS 938-85-2 CH$LINK: INCHIKEY RFLVMTUMFYRZCB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095899.txt b/BAFG/MSBNK-BAFG-CSL2311095899.txt index 1e99c288dfa..34da36ce154 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095899.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095899.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C(=Nc2nc[nH]c2C1=O)N CH$IUPAC: InChI=1S/C6H7N5O/c1-11-5(12)3-4(9-2-8-3)10-6(11)7/h2H,1H3,(H2,7,10)(H,8,9) CH$LINK: CAS 938-85-2 CH$LINK: INCHIKEY RFLVMTUMFYRZCB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23110959.txt b/BAFG/MSBNK-BAFG-CSL23110959.txt index 4c4674ad80f..26c3b78fe11 100644 --- a/BAFG/MSBNK-BAFG-CSL23110959.txt +++ b/BAFG/MSBNK-BAFG-CSL23110959.txt @@ -13,6 +13,7 @@ CH$EXACT_MASS: 254.1903 CH$SMILES: CC(c1ccccc1)C(c2ccccc2)[N+](C)(C)C CH$IUPAC: InChI=1S/C18H24N/c1-15(16-11-7-5-8-12-16)18(19(2,3)4)17-13-9-6-10-14-17/h5-15,18H,1-4H3/q+1 CH$LINK: INCHIKEY UAMJPHUIMPFLOK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000253; Organic compounds; Phenylpropanoids and polyketides; Stilbenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109590.txt b/BAFG/MSBNK-BAFG-CSL231109590.txt index 28f087712e3..934a92d8231 100644 --- a/BAFG/MSBNK-BAFG-CSL231109590.txt +++ b/BAFG/MSBNK-BAFG-CSL231109590.txt @@ -15,6 +15,7 @@ CH$SMILES: C[N+](C)(Cc1ccccc1)Cc2ccccc2 CH$IUPAC: InChI=1S/C16H20N/c1-17(2,13-15-9-5-3-6-10-15)14-16-11-7-4-8-12-16/h3-12H,13-14H2,1-2H3/q+1 CH$LINK: CAS 14800-26-1 CH$LINK: INCHIKEY LNIYNESXCOYFPW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095900.txt b/BAFG/MSBNK-BAFG-CSL2311095900.txt index 8a92ca142da..7df567f2d87 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095900.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095900.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C(=Nc2nc[nH]c2C1=O)N CH$IUPAC: InChI=1S/C6H7N5O/c1-11-5(12)3-4(9-2-8-3)10-6(11)7/h2H,1H3,(H2,7,10)(H,8,9) CH$LINK: CAS 938-85-2 CH$LINK: INCHIKEY RFLVMTUMFYRZCB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095901.txt b/BAFG/MSBNK-BAFG-CSL2311095901.txt index 7171c7db4a8..16b74f4ebdd 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095901.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095901.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C(=Nc2nc[nH]c2C1=O)N CH$IUPAC: InChI=1S/C6H7N5O/c1-11-5(12)3-4(9-2-8-3)10-6(11)7/h2H,1H3,(H2,7,10)(H,8,9) CH$LINK: CAS 938-85-2 CH$LINK: INCHIKEY RFLVMTUMFYRZCB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095902.txt b/BAFG/MSBNK-BAFG-CSL2311095902.txt index 8e2c2747b37..6fbe2003d4d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095902.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095902.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C(=Nc2nc[nH]c2C1=O)N CH$IUPAC: InChI=1S/C6H7N5O/c1-11-5(12)3-4(9-2-8-3)10-6(11)7/h2H,1H3,(H2,7,10)(H,8,9) CH$LINK: CAS 938-85-2 CH$LINK: INCHIKEY RFLVMTUMFYRZCB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095903.txt b/BAFG/MSBNK-BAFG-CSL2311095903.txt index d36b23676a0..668bfea0ce5 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095903.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095903.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C(=Nc2nc[nH]c2C1=O)N CH$IUPAC: InChI=1S/C6H7N5O/c1-11-5(12)3-4(9-2-8-3)10-6(11)7/h2H,1H3,(H2,7,10)(H,8,9) CH$LINK: CAS 938-85-2 CH$LINK: INCHIKEY RFLVMTUMFYRZCB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095904.txt b/BAFG/MSBNK-BAFG-CSL2311095904.txt index 4e807607efa..630852c17ff 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095904.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095904.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C(=Nc2nc[nH]c2C1=O)N CH$IUPAC: InChI=1S/C6H7N5O/c1-11-5(12)3-4(9-2-8-3)10-6(11)7/h2H,1H3,(H2,7,10)(H,8,9) CH$LINK: CAS 938-85-2 CH$LINK: INCHIKEY RFLVMTUMFYRZCB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095905.txt b/BAFG/MSBNK-BAFG-CSL2311095905.txt index eea356bc2a7..b8d78896365 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095905.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095905.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C(=Nc2nc[nH]c2C1=O)N CH$IUPAC: InChI=1S/C6H7N5O/c1-11-5(12)3-4(9-2-8-3)10-6(11)7/h2H,1H3,(H2,7,10)(H,8,9) CH$LINK: CAS 938-85-2 CH$LINK: INCHIKEY RFLVMTUMFYRZCB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095906.txt b/BAFG/MSBNK-BAFG-CSL2311095906.txt index c3ad20d050d..6d528415d98 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095906.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095906.txt @@ -15,6 +15,7 @@ CH$SMILES: c1cc(ccc1C2(c3ccc(cc3CO2)C#N)CCCN)F CH$IUPAC: InChI=1S/C18H17FN2O/c19-16-5-3-15(4-6-16)18(8-1-9-20)17-7-2-13(11-21)10-14(17)12-22-18/h2-7,10H,1,8-9,12,20H2 CH$LINK: CAS 62498-69-5 CH$LINK: INCHIKEY RKUKMUWCRLRPEJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000014; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylbutylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095907.txt b/BAFG/MSBNK-BAFG-CSL2311095907.txt index f595558991a..b8cfe867206 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095907.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095907.txt @@ -15,6 +15,7 @@ CH$SMILES: c1cc(ccc1C2(c3ccc(cc3CO2)C#N)CCCN)F CH$IUPAC: InChI=1S/C18H17FN2O/c19-16-5-3-15(4-6-16)18(8-1-9-20)17-7-2-13(11-21)10-14(17)12-22-18/h2-7,10H,1,8-9,12,20H2 CH$LINK: CAS 62498-69-5 CH$LINK: INCHIKEY RKUKMUWCRLRPEJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000014; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylbutylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095908.txt b/BAFG/MSBNK-BAFG-CSL2311095908.txt index 43091a75960..c33467942e6 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095908.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095908.txt @@ -15,6 +15,7 @@ CH$SMILES: c1cc(ccc1C2(c3ccc(cc3CO2)C#N)CCCN)F CH$IUPAC: InChI=1S/C18H17FN2O/c19-16-5-3-15(4-6-16)18(8-1-9-20)17-7-2-13(11-21)10-14(17)12-22-18/h2-7,10H,1,8-9,12,20H2 CH$LINK: CAS 62498-69-5 CH$LINK: INCHIKEY RKUKMUWCRLRPEJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000014; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylbutylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095909.txt b/BAFG/MSBNK-BAFG-CSL2311095909.txt index f166cb1aba1..45f7156c32e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095909.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095909.txt @@ -15,6 +15,7 @@ CH$SMILES: c1cc(ccc1C2(c3ccc(cc3CO2)C#N)CCCN)F CH$IUPAC: InChI=1S/C18H17FN2O/c19-16-5-3-15(4-6-16)18(8-1-9-20)17-7-2-13(11-21)10-14(17)12-22-18/h2-7,10H,1,8-9,12,20H2 CH$LINK: CAS 62498-69-5 CH$LINK: INCHIKEY RKUKMUWCRLRPEJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000014; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylbutylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109591.txt b/BAFG/MSBNK-BAFG-CSL231109591.txt index 4bbee8945a9..403e248899d 100644 --- a/BAFG/MSBNK-BAFG-CSL231109591.txt +++ b/BAFG/MSBNK-BAFG-CSL231109591.txt @@ -15,6 +15,7 @@ CH$SMILES: C[N+](C)(Cc1ccccc1)Cc2ccccc2 CH$IUPAC: InChI=1S/C16H20N/c1-17(2,13-15-9-5-3-6-10-15)14-16-11-7-4-8-12-16/h3-12H,13-14H2,1-2H3/q+1 CH$LINK: CAS 14800-26-1 CH$LINK: INCHIKEY LNIYNESXCOYFPW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095910.txt b/BAFG/MSBNK-BAFG-CSL2311095910.txt index 23f7586af61..913ce64ce34 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095910.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095910.txt @@ -15,6 +15,7 @@ CH$SMILES: c1cc(ccc1C2(c3ccc(cc3CO2)C#N)CCCN)F CH$IUPAC: InChI=1S/C18H17FN2O/c19-16-5-3-15(4-6-16)18(8-1-9-20)17-7-2-13(11-21)10-14(17)12-22-18/h2-7,10H,1,8-9,12,20H2 CH$LINK: CAS 62498-69-5 CH$LINK: INCHIKEY RKUKMUWCRLRPEJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000014; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylbutylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095911.txt b/BAFG/MSBNK-BAFG-CSL2311095911.txt index 840af942bf4..0e70f5002c1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095911.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095911.txt @@ -15,6 +15,7 @@ CH$SMILES: c1cc(ccc1C2(c3ccc(cc3CO2)C#N)CCCN)F CH$IUPAC: InChI=1S/C18H17FN2O/c19-16-5-3-15(4-6-16)18(8-1-9-20)17-7-2-13(11-21)10-14(17)12-22-18/h2-7,10H,1,8-9,12,20H2 CH$LINK: CAS 62498-69-5 CH$LINK: INCHIKEY RKUKMUWCRLRPEJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000014; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylbutylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095912.txt b/BAFG/MSBNK-BAFG-CSL2311095912.txt index 608961d353e..63d020bc29d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095912.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095912.txt @@ -15,6 +15,7 @@ CH$SMILES: c1cc(ccc1C2(c3ccc(cc3CO2)C#N)CCCN)F CH$IUPAC: InChI=1S/C18H17FN2O/c19-16-5-3-15(4-6-16)18(8-1-9-20)17-7-2-13(11-21)10-14(17)12-22-18/h2-7,10H,1,8-9,12,20H2 CH$LINK: CAS 62498-69-5 CH$LINK: INCHIKEY RKUKMUWCRLRPEJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000014; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylbutylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095913.txt b/BAFG/MSBNK-BAFG-CSL2311095913.txt index ba3ff59cb67..d8d36b001dd 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095913.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095913.txt @@ -15,6 +15,7 @@ CH$SMILES: c1cc(ccc1C2(c3ccc(cc3CO2)C#N)CCCN)F CH$IUPAC: InChI=1S/C18H17FN2O/c19-16-5-3-15(4-6-16)18(8-1-9-20)17-7-2-13(11-21)10-14(17)12-22-18/h2-7,10H,1,8-9,12,20H2 CH$LINK: CAS 62498-69-5 CH$LINK: INCHIKEY RKUKMUWCRLRPEJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000014; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylbutylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095914.txt b/BAFG/MSBNK-BAFG-CSL2311095914.txt index 715d9692a44..e3fd1fb1596 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095914.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095914.txt @@ -15,6 +15,7 @@ CH$SMILES: c1cc(ccc1C2(c3ccc(cc3CO2)C#N)CCCN)F CH$IUPAC: InChI=1S/C18H17FN2O/c19-16-5-3-15(4-6-16)18(8-1-9-20)17-7-2-13(11-21)10-14(17)12-22-18/h2-7,10H,1,8-9,12,20H2 CH$LINK: CAS 62498-69-5 CH$LINK: INCHIKEY RKUKMUWCRLRPEJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000014; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylbutylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095915.txt b/BAFG/MSBNK-BAFG-CSL2311095915.txt index 7cbbddc4473..f69b76f21d7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095915.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095915.txt @@ -15,6 +15,7 @@ CH$SMILES: c1cc(ccc1C2(c3ccc(cc3CO2)C#N)CCCN)F CH$IUPAC: InChI=1S/C18H17FN2O/c19-16-5-3-15(4-6-16)18(8-1-9-20)17-7-2-13(11-21)10-14(17)12-22-18/h2-7,10H,1,8-9,12,20H2 CH$LINK: CAS 62498-69-5 CH$LINK: INCHIKEY RKUKMUWCRLRPEJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000014; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylbutylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095916.txt b/BAFG/MSBNK-BAFG-CSL2311095916.txt index bed0a1b89a6..3addeaf4c99 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095916.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095916.txt @@ -15,6 +15,7 @@ CH$SMILES: c1cc(ccc1C2(c3ccc(cc3CO2)C#N)CCCN)F CH$IUPAC: InChI=1S/C18H17FN2O/c19-16-5-3-15(4-6-16)18(8-1-9-20)17-7-2-13(11-21)10-14(17)12-22-18/h2-7,10H,1,8-9,12,20H2 CH$LINK: CAS 62498-69-5 CH$LINK: INCHIKEY RKUKMUWCRLRPEJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000014; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylbutylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095917.txt b/BAFG/MSBNK-BAFG-CSL2311095917.txt index 1666524cb16..5554899a575 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095917.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095917.txt @@ -15,6 +15,7 @@ CH$SMILES: c1cc(ccc1C2(c3ccc(cc3CO2)C#N)CCCN)F CH$IUPAC: InChI=1S/C18H17FN2O/c19-16-5-3-15(4-6-16)18(8-1-9-20)17-7-2-13(11-21)10-14(17)12-22-18/h2-7,10H,1,8-9,12,20H2 CH$LINK: CAS 62498-69-5 CH$LINK: INCHIKEY RKUKMUWCRLRPEJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000014; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylbutylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095918.txt b/BAFG/MSBNK-BAFG-CSL2311095918.txt index e05a83ea335..be8d57bc7fd 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095918.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095918.txt @@ -15,6 +15,7 @@ CH$SMILES: c1cc(ccc1C2(c3ccc(cc3CO2)C#N)CCCN)F CH$IUPAC: InChI=1S/C18H17FN2O/c19-16-5-3-15(4-6-16)18(8-1-9-20)17-7-2-13(11-21)10-14(17)12-22-18/h2-7,10H,1,8-9,12,20H2 CH$LINK: CAS 62498-69-5 CH$LINK: INCHIKEY RKUKMUWCRLRPEJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000014; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylbutylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095919.txt b/BAFG/MSBNK-BAFG-CSL2311095919.txt index 9f71b487e35..e412657db60 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095919.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095919.txt @@ -15,6 +15,7 @@ CH$SMILES: c1cc(ccc1C2(c3ccc(cc3CO2)C#N)CCCN)F CH$IUPAC: InChI=1S/C18H17FN2O/c19-16-5-3-15(4-6-16)18(8-1-9-20)17-7-2-13(11-21)10-14(17)12-22-18/h2-7,10H,1,8-9,12,20H2 CH$LINK: CAS 62498-69-5 CH$LINK: INCHIKEY RKUKMUWCRLRPEJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000014; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylbutylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109592.txt b/BAFG/MSBNK-BAFG-CSL231109592.txt index a1d5940747b..fc00591d797 100644 --- a/BAFG/MSBNK-BAFG-CSL231109592.txt +++ b/BAFG/MSBNK-BAFG-CSL231109592.txt @@ -15,6 +15,7 @@ CH$SMILES: C[N+](C)(Cc1ccccc1)Cc2ccccc2 CH$IUPAC: InChI=1S/C16H20N/c1-17(2,13-15-9-5-3-6-10-15)14-16-11-7-4-8-12-16/h3-12H,13-14H2,1-2H3/q+1 CH$LINK: CAS 14800-26-1 CH$LINK: INCHIKEY LNIYNESXCOYFPW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095920.txt b/BAFG/MSBNK-BAFG-CSL2311095920.txt index e201b22ae2c..6d309a24e55 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095920.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095920.txt @@ -15,6 +15,7 @@ CH$SMILES: c1cc(ccc1C2(c3ccc(cc3CO2)C#N)CCCN)F CH$IUPAC: InChI=1S/C18H17FN2O/c19-16-5-3-15(4-6-16)18(8-1-9-20)17-7-2-13(11-21)10-14(17)12-22-18/h2-7,10H,1,8-9,12,20H2 CH$LINK: CAS 62498-69-5 CH$LINK: INCHIKEY RKUKMUWCRLRPEJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000014; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylbutylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095921.txt b/BAFG/MSBNK-BAFG-CSL2311095921.txt index 958dbdc8000..e27594cd118 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095921.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095921.txt @@ -15,6 +15,7 @@ CH$SMILES: c1cc(ccc1C2(c3ccc(cc3CO2)C#N)CCCN)F CH$IUPAC: InChI=1S/C18H17FN2O/c19-16-5-3-15(4-6-16)18(8-1-9-20)17-7-2-13(11-21)10-14(17)12-22-18/h2-7,10H,1,8-9,12,20H2 CH$LINK: CAS 62498-69-5 CH$LINK: INCHIKEY RKUKMUWCRLRPEJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000014; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylbutylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095922.txt b/BAFG/MSBNK-BAFG-CSL2311095922.txt index 1790062f563..5c7b76e06b7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095922.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095922.txt @@ -15,6 +15,7 @@ CH$SMILES: [O-][N+](=O)NC1=NCCN1Cc2ccc(Cl)nc2 CH$IUPAC: InChI=1S/C9H10ClN5O2/c10-8-2-1-7(5-12-8)6-14-4-3-11-9(14)13-15(16)17/h1-2,5H,3-4,6H2,(H,11,13) CH$LINK: CAS 138261-41-3 CH$LINK: INCHIKEY YWTYJOPNNQFBPC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000375; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Guanidines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095923.txt b/BAFG/MSBNK-BAFG-CSL2311095923.txt index 4d5bc993a58..1467956f834 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095923.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095923.txt @@ -15,6 +15,7 @@ CH$SMILES: [O-][N+](=O)NC1=NCCN1Cc2ccc(Cl)nc2 CH$IUPAC: InChI=1S/C9H10ClN5O2/c10-8-2-1-7(5-12-8)6-14-4-3-11-9(14)13-15(16)17/h1-2,5H,3-4,6H2,(H,11,13) CH$LINK: CAS 138261-41-3 CH$LINK: INCHIKEY YWTYJOPNNQFBPC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000375; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Guanidines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095924.txt b/BAFG/MSBNK-BAFG-CSL2311095924.txt index 7daa6b7d6a2..59eb1ea4b55 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095924.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095924.txt @@ -15,6 +15,7 @@ CH$SMILES: [O-][N+](=O)NC1=NCCN1Cc2ccc(Cl)nc2 CH$IUPAC: InChI=1S/C9H10ClN5O2/c10-8-2-1-7(5-12-8)6-14-4-3-11-9(14)13-15(16)17/h1-2,5H,3-4,6H2,(H,11,13) CH$LINK: CAS 138261-41-3 CH$LINK: INCHIKEY YWTYJOPNNQFBPC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000375; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Guanidines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095925.txt b/BAFG/MSBNK-BAFG-CSL2311095925.txt index 371fd6db1ee..5a5e8d14021 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095925.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095925.txt @@ -15,6 +15,7 @@ CH$SMILES: [O-][N+](=O)NC1=NCCN1Cc2ccc(Cl)nc2 CH$IUPAC: InChI=1S/C9H10ClN5O2/c10-8-2-1-7(5-12-8)6-14-4-3-11-9(14)13-15(16)17/h1-2,5H,3-4,6H2,(H,11,13) CH$LINK: CAS 138261-41-3 CH$LINK: INCHIKEY YWTYJOPNNQFBPC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000375; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Guanidines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095926.txt b/BAFG/MSBNK-BAFG-CSL2311095926.txt index 06b5bbded23..361122c000c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095926.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095926.txt @@ -15,6 +15,7 @@ CH$SMILES: [O-][N+](=O)NC1=NCCN1Cc2ccc(Cl)nc2 CH$IUPAC: InChI=1S/C9H10ClN5O2/c10-8-2-1-7(5-12-8)6-14-4-3-11-9(14)13-15(16)17/h1-2,5H,3-4,6H2,(H,11,13) CH$LINK: CAS 138261-41-3 CH$LINK: INCHIKEY YWTYJOPNNQFBPC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000375; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Guanidines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095927.txt b/BAFG/MSBNK-BAFG-CSL2311095927.txt index 46520a4322c..da00bdc11fa 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095927.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095927.txt @@ -15,6 +15,7 @@ CH$SMILES: [O-][N+](=O)NC1=NCCN1Cc2ccc(Cl)nc2 CH$IUPAC: InChI=1S/C9H10ClN5O2/c10-8-2-1-7(5-12-8)6-14-4-3-11-9(14)13-15(16)17/h1-2,5H,3-4,6H2,(H,11,13) CH$LINK: CAS 138261-41-3 CH$LINK: INCHIKEY YWTYJOPNNQFBPC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000375; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Guanidines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095928.txt b/BAFG/MSBNK-BAFG-CSL2311095928.txt index 4c2dfefa09d..ede636b17eb 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095928.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095928.txt @@ -15,6 +15,7 @@ CH$SMILES: CNC(=C[N+](=O)[O-])NCCS(=O)Cc1ccc(o1)CN(C)C CH$IUPAC: InChI=1S/C13H22N4O4S/c1-14-13(9-17(18)19)15-6-7-22(20)10-12-5-4-11(21-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3 CH$LINK: CAS 73851-70-4 CH$LINK: INCHIKEY SKHXRNHSZTXSLP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095929.txt b/BAFG/MSBNK-BAFG-CSL2311095929.txt index c9997beaf40..8fd6d523bf4 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095929.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095929.txt @@ -15,6 +15,7 @@ CH$SMILES: CNC(=C[N+](=O)[O-])NCCS(=O)Cc1ccc(o1)CN(C)C CH$IUPAC: InChI=1S/C13H22N4O4S/c1-14-13(9-17(18)19)15-6-7-22(20)10-12-5-4-11(21-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3 CH$LINK: CAS 73851-70-4 CH$LINK: INCHIKEY SKHXRNHSZTXSLP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109593.txt b/BAFG/MSBNK-BAFG-CSL231109593.txt index bcf28f354e1..a7b59218859 100644 --- a/BAFG/MSBNK-BAFG-CSL231109593.txt +++ b/BAFG/MSBNK-BAFG-CSL231109593.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC[n+]1ccccc1 CH$IUPAC: InChI=1S/C9H14N/c1-2-3-7-10-8-5-4-6-9-10/h4-6,8-9H,2-3,7H2,1H3/q+1 CH$LINK: CAS 45806-95-9 CH$LINK: INCHIKEY REACWASHYHDPSQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001764; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridinium derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095930.txt b/BAFG/MSBNK-BAFG-CSL2311095930.txt index 4a7113568f1..0a2aaf00503 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095930.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095930.txt @@ -15,6 +15,7 @@ CH$SMILES: CNC(=C[N+](=O)[O-])NCCS(=O)Cc1ccc(o1)CN(C)C CH$IUPAC: InChI=1S/C13H22N4O4S/c1-14-13(9-17(18)19)15-6-7-22(20)10-12-5-4-11(21-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3 CH$LINK: CAS 73851-70-4 CH$LINK: INCHIKEY SKHXRNHSZTXSLP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095931.txt b/BAFG/MSBNK-BAFG-CSL2311095931.txt index 72d80598df4..bf3c9d6be48 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095931.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095931.txt @@ -15,6 +15,7 @@ CH$SMILES: CNC(=C[N+](=O)[O-])NCCS(=O)Cc1ccc(o1)CN(C)C CH$IUPAC: InChI=1S/C13H22N4O4S/c1-14-13(9-17(18)19)15-6-7-22(20)10-12-5-4-11(21-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3 CH$LINK: CAS 73851-70-4 CH$LINK: INCHIKEY SKHXRNHSZTXSLP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095932.txt b/BAFG/MSBNK-BAFG-CSL2311095932.txt index f6889d0b278..7aab65f02eb 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095932.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095932.txt @@ -15,6 +15,7 @@ CH$SMILES: CNC(=C[N+](=O)[O-])NCCS(=O)Cc1ccc(o1)CN(C)C CH$IUPAC: InChI=1S/C13H22N4O4S/c1-14-13(9-17(18)19)15-6-7-22(20)10-12-5-4-11(21-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3 CH$LINK: CAS 73851-70-4 CH$LINK: INCHIKEY SKHXRNHSZTXSLP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095933.txt b/BAFG/MSBNK-BAFG-CSL2311095933.txt index 053187faf3d..f37855b1559 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095933.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095933.txt @@ -15,6 +15,7 @@ CH$SMILES: CNC(=C[N+](=O)[O-])NCCS(=O)Cc1ccc(o1)CN(C)C CH$IUPAC: InChI=1S/C13H22N4O4S/c1-14-13(9-17(18)19)15-6-7-22(20)10-12-5-4-11(21-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3 CH$LINK: CAS 73851-70-4 CH$LINK: INCHIKEY SKHXRNHSZTXSLP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095934.txt b/BAFG/MSBNK-BAFG-CSL2311095934.txt index 2362109961f..072fa98f292 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095934.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095934.txt @@ -15,6 +15,7 @@ CH$SMILES: CNC(=C[N+](=O)[O-])NCCS(=O)Cc1ccc(o1)CN(C)C CH$IUPAC: InChI=1S/C13H22N4O4S/c1-14-13(9-17(18)19)15-6-7-22(20)10-12-5-4-11(21-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3 CH$LINK: CAS 73851-70-4 CH$LINK: INCHIKEY SKHXRNHSZTXSLP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095935.txt b/BAFG/MSBNK-BAFG-CSL2311095935.txt index 22cf8d43240..70d117ee78f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095935.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095935.txt @@ -15,6 +15,7 @@ CH$SMILES: CNC(=C[N+](=O)[O-])NCCS(=O)Cc1ccc(o1)CN(C)C CH$IUPAC: InChI=1S/C13H22N4O4S/c1-14-13(9-17(18)19)15-6-7-22(20)10-12-5-4-11(21-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3 CH$LINK: CAS 73851-70-4 CH$LINK: INCHIKEY SKHXRNHSZTXSLP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095936.txt b/BAFG/MSBNK-BAFG-CSL2311095936.txt index 7651c1bdf98..fe4799cb2c7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095936.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095936.txt @@ -15,6 +15,7 @@ CH$SMILES: CNC(=C[N+](=O)[O-])NCCS(=O)Cc1ccc(o1)CN(C)C CH$IUPAC: InChI=1S/C13H22N4O4S/c1-14-13(9-17(18)19)15-6-7-22(20)10-12-5-4-11(21-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3 CH$LINK: CAS 73851-70-4 CH$LINK: INCHIKEY SKHXRNHSZTXSLP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095937.txt b/BAFG/MSBNK-BAFG-CSL2311095937.txt index 8dfec40da27..360be9e11de 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095937.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095937.txt @@ -15,6 +15,7 @@ CH$SMILES: CNC(=C[N+](=O)[O-])NCCS(=O)Cc1ccc(o1)CN(C)C CH$IUPAC: InChI=1S/C13H22N4O4S/c1-14-13(9-17(18)19)15-6-7-22(20)10-12-5-4-11(21-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3 CH$LINK: CAS 73851-70-4 CH$LINK: INCHIKEY SKHXRNHSZTXSLP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095938.txt b/BAFG/MSBNK-BAFG-CSL2311095938.txt index f5aefc873a3..92fc5e89549 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095938.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095938.txt @@ -15,6 +15,7 @@ CH$SMILES: CNC(=C[N+](=O)[O-])NCCS(=O)Cc1ccc(o1)CN(C)C CH$IUPAC: InChI=1S/C13H22N4O4S/c1-14-13(9-17(18)19)15-6-7-22(20)10-12-5-4-11(21-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3 CH$LINK: CAS 73851-70-4 CH$LINK: INCHIKEY SKHXRNHSZTXSLP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095939.txt b/BAFG/MSBNK-BAFG-CSL2311095939.txt index 2d9a705b924..013c191afba 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095939.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095939.txt @@ -15,6 +15,7 @@ CH$SMILES: CNC(=C[N+](=O)[O-])NCCS(=O)Cc1ccc(o1)CN(C)C CH$IUPAC: InChI=1S/C13H22N4O4S/c1-14-13(9-17(18)19)15-6-7-22(20)10-12-5-4-11(21-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3 CH$LINK: CAS 73851-70-4 CH$LINK: INCHIKEY SKHXRNHSZTXSLP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109594.txt b/BAFG/MSBNK-BAFG-CSL231109594.txt index 8c6a1aea486..6ea4259f8a8 100644 --- a/BAFG/MSBNK-BAFG-CSL231109594.txt +++ b/BAFG/MSBNK-BAFG-CSL231109594.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC[n+]1ccccc1 CH$IUPAC: InChI=1S/C9H14N/c1-2-3-7-10-8-5-4-6-9-10/h4-6,8-9H,2-3,7H2,1H3/q+1 CH$LINK: CAS 45806-95-9 CH$LINK: INCHIKEY REACWASHYHDPSQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001764; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridinium derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095940.txt b/BAFG/MSBNK-BAFG-CSL2311095940.txt index d38a9336e39..349752ff838 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095940.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095940.txt @@ -15,6 +15,7 @@ CH$SMILES: CNC(=C[N+](=O)[O-])NCCS(=O)Cc1ccc(o1)CN(C)C CH$IUPAC: InChI=1S/C13H22N4O4S/c1-14-13(9-17(18)19)15-6-7-22(20)10-12-5-4-11(21-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3 CH$LINK: CAS 73851-70-4 CH$LINK: INCHIKEY SKHXRNHSZTXSLP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095941.txt b/BAFG/MSBNK-BAFG-CSL2311095941.txt index 304b1d432d5..e1db6eed900 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095941.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095941.txt @@ -15,6 +15,7 @@ CH$SMILES: CNC(=C[N+](=O)[O-])NCCS(=O)Cc1ccc(o1)CN(C)C CH$IUPAC: InChI=1S/C13H22N4O4S/c1-14-13(9-17(18)19)15-6-7-22(20)10-12-5-4-11(21-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3 CH$LINK: CAS 73851-70-4 CH$LINK: INCHIKEY SKHXRNHSZTXSLP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095942.txt b/BAFG/MSBNK-BAFG-CSL2311095942.txt index 25c830884f9..195a9a6a99f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095942.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095942.txt @@ -15,6 +15,7 @@ CH$SMILES: CNC(=C[N+](=O)[O-])NCCS(=O)Cc1ccc(o1)CN(C)C CH$IUPAC: InChI=1S/C13H22N4O4S/c1-14-13(9-17(18)19)15-6-7-22(20)10-12-5-4-11(21-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3 CH$LINK: CAS 73851-70-4 CH$LINK: INCHIKEY SKHXRNHSZTXSLP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095943.txt b/BAFG/MSBNK-BAFG-CSL2311095943.txt index 7748fa9a734..13028ee2045 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095943.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095943.txt @@ -15,6 +15,7 @@ CH$SMILES: CNC(=C[N+](=O)[O-])NCCS(=O)Cc1ccc(o1)CN(C)C CH$IUPAC: InChI=1S/C13H22N4O4S/c1-14-13(9-17(18)19)15-6-7-22(20)10-12-5-4-11(21-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3 CH$LINK: CAS 73851-70-4 CH$LINK: INCHIKEY SKHXRNHSZTXSLP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095944.txt b/BAFG/MSBNK-BAFG-CSL2311095944.txt index 88077c3d3e5..07171936bcb 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095944.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095944.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C(c1cccc(c1)Cl)O)NC(C)(C)C CH$IUPAC: InChI=1S/C13H20ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,12,15-16H,1-4H3 CH$LINK: CAS 92264-82-9 CH$LINK: INCHIKEY NDPTTXIBLSWNSF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002811; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylpropanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095945.txt b/BAFG/MSBNK-BAFG-CSL2311095945.txt index 6733058b593..9f75bcea900 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095945.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095945.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C(c1cccc(c1)Cl)O)NC(C)(C)C CH$IUPAC: InChI=1S/C13H20ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,12,15-16H,1-4H3 CH$LINK: CAS 92264-82-9 CH$LINK: INCHIKEY NDPTTXIBLSWNSF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002811; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylpropanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095946.txt b/BAFG/MSBNK-BAFG-CSL2311095946.txt index 587f9ce4192..7999ea1c3dc 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095946.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095946.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C(c1cccc(c1)Cl)O)NC(C)(C)C CH$IUPAC: InChI=1S/C13H20ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,12,15-16H,1-4H3 CH$LINK: CAS 92264-82-9 CH$LINK: INCHIKEY NDPTTXIBLSWNSF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002811; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylpropanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095947.txt b/BAFG/MSBNK-BAFG-CSL2311095947.txt index 84f6007797e..208bd5478b4 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095947.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095947.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C(c1cccc(c1)Cl)O)NC(C)(C)C CH$IUPAC: InChI=1S/C13H20ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,12,15-16H,1-4H3 CH$LINK: CAS 92264-82-9 CH$LINK: INCHIKEY NDPTTXIBLSWNSF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002811; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylpropanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095948.txt b/BAFG/MSBNK-BAFG-CSL2311095948.txt index e2e9397d86e..5a032fa5a5e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095948.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095948.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C(c1cccc(c1)Cl)O)NC(C)(C)C CH$IUPAC: InChI=1S/C13H20ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,12,15-16H,1-4H3 CH$LINK: CAS 92264-82-9 CH$LINK: INCHIKEY NDPTTXIBLSWNSF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002811; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylpropanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095949.txt b/BAFG/MSBNK-BAFG-CSL2311095949.txt index 94aeb698f00..aad458fb6ff 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095949.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095949.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C(c1cccc(c1)Cl)O)NC(C)(C)C CH$IUPAC: InChI=1S/C13H20ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,12,15-16H,1-4H3 CH$LINK: CAS 92264-82-9 CH$LINK: INCHIKEY NDPTTXIBLSWNSF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002811; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylpropanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109595.txt b/BAFG/MSBNK-BAFG-CSL231109595.txt index 132b5bd81d5..9bc2e01be96 100644 --- a/BAFG/MSBNK-BAFG-CSL231109595.txt +++ b/BAFG/MSBNK-BAFG-CSL231109595.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC[n+]1ccccc1 CH$IUPAC: InChI=1S/C9H14N/c1-2-3-7-10-8-5-4-6-9-10/h4-6,8-9H,2-3,7H2,1H3/q+1 CH$LINK: CAS 45806-95-9 CH$LINK: INCHIKEY REACWASHYHDPSQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001764; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridinium derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095950.txt b/BAFG/MSBNK-BAFG-CSL2311095950.txt index 1c5d0b3a323..2038e778ecf 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095950.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095950.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C(c1cccc(c1)Cl)O)NC(C)(C)C CH$IUPAC: InChI=1S/C13H20ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,12,15-16H,1-4H3 CH$LINK: CAS 92264-82-9 CH$LINK: INCHIKEY NDPTTXIBLSWNSF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002811; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylpropanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095951.txt b/BAFG/MSBNK-BAFG-CSL2311095951.txt index ac82d74aa9a..01305185cb5 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095951.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095951.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C(c1cccc(c1)Cl)O)NC(C)(C)C CH$IUPAC: InChI=1S/C13H20ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,12,15-16H,1-4H3 CH$LINK: CAS 92264-82-9 CH$LINK: INCHIKEY NDPTTXIBLSWNSF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002811; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylpropanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095952.txt b/BAFG/MSBNK-BAFG-CSL2311095952.txt index bf49b073648..1a190d102fd 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095952.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095952.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C(c1cccc(c1)Cl)O)NC(C)(C)C CH$IUPAC: InChI=1S/C13H20ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,12,15-16H,1-4H3 CH$LINK: CAS 92264-82-9 CH$LINK: INCHIKEY NDPTTXIBLSWNSF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002811; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylpropanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095953.txt b/BAFG/MSBNK-BAFG-CSL2311095953.txt index 409a0dc436c..b491751c24b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095953.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095953.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C(c1cccc(c1)Cl)O)NC(C)(C)C CH$IUPAC: InChI=1S/C13H20ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,12,15-16H,1-4H3 CH$LINK: CAS 92264-82-9 CH$LINK: INCHIKEY NDPTTXIBLSWNSF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002811; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylpropanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095954.txt b/BAFG/MSBNK-BAFG-CSL2311095954.txt index 3d40d020992..89ce4c18393 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095954.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095954.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C(c1cccc(c1)Cl)O)NC(C)(C)C CH$IUPAC: InChI=1S/C13H20ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,12,15-16H,1-4H3 CH$LINK: CAS 92264-82-9 CH$LINK: INCHIKEY NDPTTXIBLSWNSF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002811; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylpropanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095955.txt b/BAFG/MSBNK-BAFG-CSL2311095955.txt index 7e8269c6e5e..252894fb5f6 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095955.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095955.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C(c1cccc(c1)Cl)O)NC(C)(C)C CH$IUPAC: InChI=1S/C13H20ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,12,15-16H,1-4H3 CH$LINK: CAS 92264-82-9 CH$LINK: INCHIKEY NDPTTXIBLSWNSF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002811; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylpropanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095956.txt b/BAFG/MSBNK-BAFG-CSL2311095956.txt index b25843d92cb..51972003c34 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095956.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095956.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C(c1cccc(c1)Cl)O)NC(C)(C)C CH$IUPAC: InChI=1S/C13H20ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,12,15-16H,1-4H3 CH$LINK: CAS 92264-82-9 CH$LINK: INCHIKEY NDPTTXIBLSWNSF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002811; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylpropanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095957.txt b/BAFG/MSBNK-BAFG-CSL2311095957.txt index 178f7f64647..a9af1115d21 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095957.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095957.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C(c1cccc(c1)Cl)O)NC(C)(C)C CH$IUPAC: InChI=1S/C13H20ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,12,15-16H,1-4H3 CH$LINK: CAS 92264-82-9 CH$LINK: INCHIKEY NDPTTXIBLSWNSF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002811; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylpropanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095958.txt b/BAFG/MSBNK-BAFG-CSL2311095958.txt index db91d28bf07..0046f6f3a39 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095958.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095958.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C(c1cccc(c1)Cl)O)NC(C)(C)C CH$IUPAC: InChI=1S/C13H20ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,12,15-16H,1-4H3 CH$LINK: CAS 92264-82-9 CH$LINK: INCHIKEY NDPTTXIBLSWNSF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002811; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylpropanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095959.txt b/BAFG/MSBNK-BAFG-CSL2311095959.txt index 4c0bc03660f..5a4e92e928a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095959.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095959.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C(c1cccc(c1)Cl)O)NC(C)(C)C CH$IUPAC: InChI=1S/C13H20ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,12,15-16H,1-4H3 CH$LINK: CAS 92264-82-9 CH$LINK: INCHIKEY NDPTTXIBLSWNSF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002811; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylpropanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109596.txt b/BAFG/MSBNK-BAFG-CSL231109596.txt index 16855b98737..dc26012b45f 100644 --- a/BAFG/MSBNK-BAFG-CSL231109596.txt +++ b/BAFG/MSBNK-BAFG-CSL231109596.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC[n+]1ccccc1 CH$IUPAC: InChI=1S/C9H14N/c1-2-3-7-10-8-5-4-6-9-10/h4-6,8-9H,2-3,7H2,1H3/q+1 CH$LINK: CAS 45806-95-9 CH$LINK: INCHIKEY REACWASHYHDPSQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001764; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridinium derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095960.txt b/BAFG/MSBNK-BAFG-CSL2311095960.txt index 648081b879c..7ff33a659a1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095960.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095960.txt @@ -15,6 +15,7 @@ CH$SMILES: Clc1cccc(N2CCN(CCCCOc3ccc4CCC(=O)Nc4c3)CC2)c1Cl CH$IUPAC: InChI=1S/C23H27Cl2N3O2/c24-19-4-3-5-21(23(19)25)28-13-11-27(12-14-28)10-1-2-15-30-18-8-6-17-7-9-22(29)26-20(17)16-18/h3-6,8,16H,1-2,7,9-15H2,(H,26,29) CH$LINK: CAS 129722-12-9 CH$LINK: INCHIKEY CEUORZQYGODEFX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000189; Organic compounds; Organoheterocyclic compounds; Diazinanes; Piperazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095961.txt b/BAFG/MSBNK-BAFG-CSL2311095961.txt index cad1ab2bd5d..d4e71c8dcde 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095961.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095961.txt @@ -15,6 +15,7 @@ CH$SMILES: Clc1cccc(N2CCN(CCCCOc3ccc4CCC(=O)Nc4c3)CC2)c1Cl CH$IUPAC: InChI=1S/C23H27Cl2N3O2/c24-19-4-3-5-21(23(19)25)28-13-11-27(12-14-28)10-1-2-15-30-18-8-6-17-7-9-22(29)26-20(17)16-18/h3-6,8,16H,1-2,7,9-15H2,(H,26,29) CH$LINK: CAS 129722-12-9 CH$LINK: INCHIKEY CEUORZQYGODEFX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000189; Organic compounds; Organoheterocyclic compounds; Diazinanes; Piperazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095962.txt b/BAFG/MSBNK-BAFG-CSL2311095962.txt index cf5247bf85c..c489fb67097 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095962.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095962.txt @@ -15,6 +15,7 @@ CH$SMILES: Clc1cccc(N2CCN(CCCCOc3ccc4CCC(=O)Nc4c3)CC2)c1Cl CH$IUPAC: InChI=1S/C23H27Cl2N3O2/c24-19-4-3-5-21(23(19)25)28-13-11-27(12-14-28)10-1-2-15-30-18-8-6-17-7-9-22(29)26-20(17)16-18/h3-6,8,16H,1-2,7,9-15H2,(H,26,29) CH$LINK: CAS 129722-12-9 CH$LINK: INCHIKEY CEUORZQYGODEFX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000189; Organic compounds; Organoheterocyclic compounds; Diazinanes; Piperazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095963.txt b/BAFG/MSBNK-BAFG-CSL2311095963.txt index 7d80249c65f..549598d3f49 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095963.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095963.txt @@ -15,6 +15,7 @@ CH$SMILES: Clc1cccc(N2CCN(CCCCOc3ccc4CCC(=O)Nc4c3)CC2)c1Cl CH$IUPAC: InChI=1S/C23H27Cl2N3O2/c24-19-4-3-5-21(23(19)25)28-13-11-27(12-14-28)10-1-2-15-30-18-8-6-17-7-9-22(29)26-20(17)16-18/h3-6,8,16H,1-2,7,9-15H2,(H,26,29) CH$LINK: CAS 129722-12-9 CH$LINK: INCHIKEY CEUORZQYGODEFX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000189; Organic compounds; Organoheterocyclic compounds; Diazinanes; Piperazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095964.txt b/BAFG/MSBNK-BAFG-CSL2311095964.txt index 04a9a74c31f..c47788cd3c6 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095964.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095964.txt @@ -15,6 +15,7 @@ CH$SMILES: Clc1cccc(N2CCN(CCCCOc3ccc4CCC(=O)Nc4c3)CC2)c1Cl CH$IUPAC: InChI=1S/C23H27Cl2N3O2/c24-19-4-3-5-21(23(19)25)28-13-11-27(12-14-28)10-1-2-15-30-18-8-6-17-7-9-22(29)26-20(17)16-18/h3-6,8,16H,1-2,7,9-15H2,(H,26,29) CH$LINK: CAS 129722-12-9 CH$LINK: INCHIKEY CEUORZQYGODEFX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000189; Organic compounds; Organoheterocyclic compounds; Diazinanes; Piperazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095965.txt b/BAFG/MSBNK-BAFG-CSL2311095965.txt index c8586d9c0a5..92e7a4d9792 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095965.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095965.txt @@ -15,6 +15,7 @@ CH$SMILES: Clc1cccc(N2CCN(CCCCOc3ccc4CCC(=O)Nc4c3)CC2)c1Cl CH$IUPAC: InChI=1S/C23H27Cl2N3O2/c24-19-4-3-5-21(23(19)25)28-13-11-27(12-14-28)10-1-2-15-30-18-8-6-17-7-9-22(29)26-20(17)16-18/h3-6,8,16H,1-2,7,9-15H2,(H,26,29) CH$LINK: CAS 129722-12-9 CH$LINK: INCHIKEY CEUORZQYGODEFX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000189; Organic compounds; Organoheterocyclic compounds; Diazinanes; Piperazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095966.txt b/BAFG/MSBNK-BAFG-CSL2311095966.txt index 1b496d8006c..d45f85cb527 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095966.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095966.txt @@ -15,6 +15,7 @@ CH$SMILES: Clc1cccc(N2CCN(CCCCOc3ccc4CCC(=O)Nc4c3)CC2)c1Cl CH$IUPAC: InChI=1S/C23H27Cl2N3O2/c24-19-4-3-5-21(23(19)25)28-13-11-27(12-14-28)10-1-2-15-30-18-8-6-17-7-9-22(29)26-20(17)16-18/h3-6,8,16H,1-2,7,9-15H2,(H,26,29) CH$LINK: CAS 129722-12-9 CH$LINK: INCHIKEY CEUORZQYGODEFX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000189; Organic compounds; Organoheterocyclic compounds; Diazinanes; Piperazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095967.txt b/BAFG/MSBNK-BAFG-CSL2311095967.txt index 768a30dc6b0..5fc80fba3de 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095967.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095967.txt @@ -15,6 +15,7 @@ CH$SMILES: Clc1cccc(N2CCN(CCCCOc3ccc4CCC(=O)Nc4c3)CC2)c1Cl CH$IUPAC: InChI=1S/C23H27Cl2N3O2/c24-19-4-3-5-21(23(19)25)28-13-11-27(12-14-28)10-1-2-15-30-18-8-6-17-7-9-22(29)26-20(17)16-18/h3-6,8,16H,1-2,7,9-15H2,(H,26,29) CH$LINK: CAS 129722-12-9 CH$LINK: INCHIKEY CEUORZQYGODEFX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000189; Organic compounds; Organoheterocyclic compounds; Diazinanes; Piperazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095968.txt b/BAFG/MSBNK-BAFG-CSL2311095968.txt index 4e013ffa57d..1e68f567ffc 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095968.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095968.txt @@ -15,6 +15,7 @@ CH$SMILES: Clc1cccc(N2CCN(CCCCOc3ccc4CCC(=O)Nc4c3)CC2)c1Cl CH$IUPAC: InChI=1S/C23H27Cl2N3O2/c24-19-4-3-5-21(23(19)25)28-13-11-27(12-14-28)10-1-2-15-30-18-8-6-17-7-9-22(29)26-20(17)16-18/h3-6,8,16H,1-2,7,9-15H2,(H,26,29) CH$LINK: CAS 129722-12-9 CH$LINK: INCHIKEY CEUORZQYGODEFX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000189; Organic compounds; Organoheterocyclic compounds; Diazinanes; Piperazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095969.txt b/BAFG/MSBNK-BAFG-CSL2311095969.txt index 21678702184..a570c3e119d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095969.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095969.txt @@ -15,6 +15,7 @@ CH$SMILES: Clc1cccc(N2CCN(CCCCOc3ccc4CCC(=O)Nc4c3)CC2)c1Cl CH$IUPAC: InChI=1S/C23H27Cl2N3O2/c24-19-4-3-5-21(23(19)25)28-13-11-27(12-14-28)10-1-2-15-30-18-8-6-17-7-9-22(29)26-20(17)16-18/h3-6,8,16H,1-2,7,9-15H2,(H,26,29) CH$LINK: CAS 129722-12-9 CH$LINK: INCHIKEY CEUORZQYGODEFX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000189; Organic compounds; Organoheterocyclic compounds; Diazinanes; Piperazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109597.txt b/BAFG/MSBNK-BAFG-CSL231109597.txt index cda7907685c..ab6dfbcb16c 100644 --- a/BAFG/MSBNK-BAFG-CSL231109597.txt +++ b/BAFG/MSBNK-BAFG-CSL231109597.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC[n+]1ccccc1 CH$IUPAC: InChI=1S/C9H14N/c1-2-3-7-10-8-5-4-6-9-10/h4-6,8-9H,2-3,7H2,1H3/q+1 CH$LINK: CAS 45806-95-9 CH$LINK: INCHIKEY REACWASHYHDPSQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001764; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridinium derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095970.txt b/BAFG/MSBNK-BAFG-CSL2311095970.txt index 0133a5d78cf..e290c062fe3 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095970.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095970.txt @@ -15,6 +15,7 @@ CH$SMILES: Clc1cccc(N2CCN(CCCCOc3ccc4CCC(=O)Nc4c3)CC2)c1Cl CH$IUPAC: InChI=1S/C23H27Cl2N3O2/c24-19-4-3-5-21(23(19)25)28-13-11-27(12-14-28)10-1-2-15-30-18-8-6-17-7-9-22(29)26-20(17)16-18/h3-6,8,16H,1-2,7,9-15H2,(H,26,29) CH$LINK: CAS 129722-12-9 CH$LINK: INCHIKEY CEUORZQYGODEFX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000189; Organic compounds; Organoheterocyclic compounds; Diazinanes; Piperazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095971.txt b/BAFG/MSBNK-BAFG-CSL2311095971.txt index 605cd919564..991eca8cb46 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095971.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095971.txt @@ -15,6 +15,7 @@ CH$SMILES: Clc1cccc(N2CCN(CCCCOc3ccc4CCC(=O)Nc4c3)CC2)c1Cl CH$IUPAC: InChI=1S/C23H27Cl2N3O2/c24-19-4-3-5-21(23(19)25)28-13-11-27(12-14-28)10-1-2-15-30-18-8-6-17-7-9-22(29)26-20(17)16-18/h3-6,8,16H,1-2,7,9-15H2,(H,26,29) CH$LINK: CAS 129722-12-9 CH$LINK: INCHIKEY CEUORZQYGODEFX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000189; Organic compounds; Organoheterocyclic compounds; Diazinanes; Piperazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095972.txt b/BAFG/MSBNK-BAFG-CSL2311095972.txt index 43920c4b1d3..0db2e630022 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095972.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095972.txt @@ -15,6 +15,7 @@ CH$SMILES: Clc1cccc(N2CCN(CCCCOc3ccc4CCC(=O)Nc4c3)CC2)c1Cl CH$IUPAC: InChI=1S/C23H27Cl2N3O2/c24-19-4-3-5-21(23(19)25)28-13-11-27(12-14-28)10-1-2-15-30-18-8-6-17-7-9-22(29)26-20(17)16-18/h3-6,8,16H,1-2,7,9-15H2,(H,26,29) CH$LINK: CAS 129722-12-9 CH$LINK: INCHIKEY CEUORZQYGODEFX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000189; Organic compounds; Organoheterocyclic compounds; Diazinanes; Piperazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095973.txt b/BAFG/MSBNK-BAFG-CSL2311095973.txt index a7142fccf03..162d830aeeb 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095973.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095973.txt @@ -15,6 +15,7 @@ CH$SMILES: Clc1cccc(N2CCN(CCCCOc3ccc4CCC(=O)Nc4c3)CC2)c1Cl CH$IUPAC: InChI=1S/C23H27Cl2N3O2/c24-19-4-3-5-21(23(19)25)28-13-11-27(12-14-28)10-1-2-15-30-18-8-6-17-7-9-22(29)26-20(17)16-18/h3-6,8,16H,1-2,7,9-15H2,(H,26,29) CH$LINK: CAS 129722-12-9 CH$LINK: INCHIKEY CEUORZQYGODEFX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000189; Organic compounds; Organoheterocyclic compounds; Diazinanes; Piperazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095974.txt b/BAFG/MSBNK-BAFG-CSL2311095974.txt index fa50f97974e..55bfb21a7db 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095974.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095974.txt @@ -15,6 +15,7 @@ CH$SMILES: Clc1cccc(N2CCN(CCCCOc3ccc4CCC(=O)Nc4c3)CC2)c1Cl CH$IUPAC: InChI=1S/C23H27Cl2N3O2/c24-19-4-3-5-21(23(19)25)28-13-11-27(12-14-28)10-1-2-15-30-18-8-6-17-7-9-22(29)26-20(17)16-18/h3-6,8,16H,1-2,7,9-15H2,(H,26,29) CH$LINK: CAS 129722-12-9 CH$LINK: INCHIKEY CEUORZQYGODEFX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000189; Organic compounds; Organoheterocyclic compounds; Diazinanes; Piperazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095975.txt b/BAFG/MSBNK-BAFG-CSL2311095975.txt index fd7b4061b42..6ffe7da33fa 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095975.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095975.txt @@ -15,6 +15,7 @@ CH$SMILES: Clc1cccc(N2CCN(CCCCOc3ccc4CCC(=O)Nc4c3)CC2)c1Cl CH$IUPAC: InChI=1S/C23H27Cl2N3O2/c24-19-4-3-5-21(23(19)25)28-13-11-27(12-14-28)10-1-2-15-30-18-8-6-17-7-9-22(29)26-20(17)16-18/h3-6,8,16H,1-2,7,9-15H2,(H,26,29) CH$LINK: CAS 129722-12-9 CH$LINK: INCHIKEY CEUORZQYGODEFX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000189; Organic compounds; Organoheterocyclic compounds; Diazinanes; Piperazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095976.txt b/BAFG/MSBNK-BAFG-CSL2311095976.txt index a0ecbea78a5..ba1d12baa54 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095976.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095976.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(O)(C[S](=O)(=O)c1ccc(F)cc1)C(=O)Nc2ccc(C#N)c(c2)C(F)(F)F CH$IUPAC: InChI=1S/C18H14F4N2O4S/c1-17(26,10-29(27,28)14-6-3-12(19)4-7-14)16(25)24-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25) CH$LINK: CAS 90357-06-5 CH$LINK: INCHIKEY LKJPYSCBVHEWIU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004551; Organic compounds; Benzenoids; Benzene and substituted derivatives; Trifluoromethylbenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095977.txt b/BAFG/MSBNK-BAFG-CSL2311095977.txt index b38476380d3..9d767b93865 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095977.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095977.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(O)(C[S](=O)(=O)c1ccc(F)cc1)C(=O)Nc2ccc(C#N)c(c2)C(F)(F)F CH$IUPAC: InChI=1S/C18H14F4N2O4S/c1-17(26,10-29(27,28)14-6-3-12(19)4-7-14)16(25)24-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25) CH$LINK: CAS 90357-06-5 CH$LINK: INCHIKEY LKJPYSCBVHEWIU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004551; Organic compounds; Benzenoids; Benzene and substituted derivatives; Trifluoromethylbenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095978.txt b/BAFG/MSBNK-BAFG-CSL2311095978.txt index 8cf3103dbef..ae08d64522d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095978.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095978.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(O)(C[S](=O)(=O)c1ccc(F)cc1)C(=O)Nc2ccc(C#N)c(c2)C(F)(F)F CH$IUPAC: InChI=1S/C18H14F4N2O4S/c1-17(26,10-29(27,28)14-6-3-12(19)4-7-14)16(25)24-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25) CH$LINK: CAS 90357-06-5 CH$LINK: INCHIKEY LKJPYSCBVHEWIU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004551; Organic compounds; Benzenoids; Benzene and substituted derivatives; Trifluoromethylbenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095979.txt b/BAFG/MSBNK-BAFG-CSL2311095979.txt index 4f7f2c82220..4467c58e8bc 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095979.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095979.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(O)(C[S](=O)(=O)c1ccc(F)cc1)C(=O)Nc2ccc(C#N)c(c2)C(F)(F)F CH$IUPAC: InChI=1S/C18H14F4N2O4S/c1-17(26,10-29(27,28)14-6-3-12(19)4-7-14)16(25)24-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25) CH$LINK: CAS 90357-06-5 CH$LINK: INCHIKEY LKJPYSCBVHEWIU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004551; Organic compounds; Benzenoids; Benzene and substituted derivatives; Trifluoromethylbenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109598.txt b/BAFG/MSBNK-BAFG-CSL231109598.txt index a2210571c6d..d81703307c4 100644 --- a/BAFG/MSBNK-BAFG-CSL231109598.txt +++ b/BAFG/MSBNK-BAFG-CSL231109598.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC[n+]1ccccc1 CH$IUPAC: InChI=1S/C9H14N/c1-2-3-7-10-8-5-4-6-9-10/h4-6,8-9H,2-3,7H2,1H3/q+1 CH$LINK: CAS 45806-95-9 CH$LINK: INCHIKEY REACWASHYHDPSQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001764; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridinium derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095980.txt b/BAFG/MSBNK-BAFG-CSL2311095980.txt index b36001615cf..dbefe439247 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095980.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095980.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(O)(C[S](=O)(=O)c1ccc(F)cc1)C(=O)Nc2ccc(C#N)c(c2)C(F)(F)F CH$IUPAC: InChI=1S/C18H14F4N2O4S/c1-17(26,10-29(27,28)14-6-3-12(19)4-7-14)16(25)24-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25) CH$LINK: CAS 90357-06-5 CH$LINK: INCHIKEY LKJPYSCBVHEWIU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004551; Organic compounds; Benzenoids; Benzene and substituted derivatives; Trifluoromethylbenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095981.txt b/BAFG/MSBNK-BAFG-CSL2311095981.txt index 41a563d7fdd..c9c98fc4084 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095981.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095981.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(O)(C[S](=O)(=O)c1ccc(F)cc1)C(=O)Nc2ccc(C#N)c(c2)C(F)(F)F CH$IUPAC: InChI=1S/C18H14F4N2O4S/c1-17(26,10-29(27,28)14-6-3-12(19)4-7-14)16(25)24-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25) CH$LINK: CAS 90357-06-5 CH$LINK: INCHIKEY LKJPYSCBVHEWIU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004551; Organic compounds; Benzenoids; Benzene and substituted derivatives; Trifluoromethylbenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095982.txt b/BAFG/MSBNK-BAFG-CSL2311095982.txt index 840213bd221..aedfe2cd749 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095982.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095982.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(O)(C[S](=O)(=O)c1ccc(F)cc1)C(=O)Nc2ccc(C#N)c(c2)C(F)(F)F CH$IUPAC: InChI=1S/C18H14F4N2O4S/c1-17(26,10-29(27,28)14-6-3-12(19)4-7-14)16(25)24-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25) CH$LINK: CAS 90357-06-5 CH$LINK: INCHIKEY LKJPYSCBVHEWIU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004551; Organic compounds; Benzenoids; Benzene and substituted derivatives; Trifluoromethylbenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095983.txt b/BAFG/MSBNK-BAFG-CSL2311095983.txt index 65a2e555baa..f9ec4782ef5 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095983.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095983.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(O)(C[S](=O)(=O)c1ccc(F)cc1)C(=O)Nc2ccc(C#N)c(c2)C(F)(F)F CH$IUPAC: InChI=1S/C18H14F4N2O4S/c1-17(26,10-29(27,28)14-6-3-12(19)4-7-14)16(25)24-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25) CH$LINK: CAS 90357-06-5 CH$LINK: INCHIKEY LKJPYSCBVHEWIU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004551; Organic compounds; Benzenoids; Benzene and substituted derivatives; Trifluoromethylbenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095984.txt b/BAFG/MSBNK-BAFG-CSL2311095984.txt index f69d519eb3a..00aa49fc332 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095984.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095984.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(O)(C[S](=O)(=O)c1ccc(F)cc1)C(=O)Nc2ccc(C#N)c(c2)C(F)(F)F CH$IUPAC: InChI=1S/C18H14F4N2O4S/c1-17(26,10-29(27,28)14-6-3-12(19)4-7-14)16(25)24-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25) CH$LINK: CAS 90357-06-5 CH$LINK: INCHIKEY LKJPYSCBVHEWIU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004551; Organic compounds; Benzenoids; Benzene and substituted derivatives; Trifluoromethylbenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095985.txt b/BAFG/MSBNK-BAFG-CSL2311095985.txt index 6ae84fd5d3b..c360723b4ee 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095985.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095985.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(O)(C[S](=O)(=O)c1ccc(F)cc1)C(=O)Nc2ccc(C#N)c(c2)C(F)(F)F CH$IUPAC: InChI=1S/C18H14F4N2O4S/c1-17(26,10-29(27,28)14-6-3-12(19)4-7-14)16(25)24-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25) CH$LINK: CAS 90357-06-5 CH$LINK: INCHIKEY LKJPYSCBVHEWIU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004551; Organic compounds; Benzenoids; Benzene and substituted derivatives; Trifluoromethylbenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095986.txt b/BAFG/MSBNK-BAFG-CSL2311095986.txt index 07302f5695d..6044954e7b2 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095986.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095986.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(O)(C[S](=O)(=O)c1ccc(F)cc1)C(=O)Nc2ccc(C#N)c(c2)C(F)(F)F CH$IUPAC: InChI=1S/C18H14F4N2O4S/c1-17(26,10-29(27,28)14-6-3-12(19)4-7-14)16(25)24-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25) CH$LINK: CAS 90357-06-5 CH$LINK: INCHIKEY LKJPYSCBVHEWIU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004551; Organic compounds; Benzenoids; Benzene and substituted derivatives; Trifluoromethylbenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095987.txt b/BAFG/MSBNK-BAFG-CSL2311095987.txt index 14487fc4f6e..d87e14c0981 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095987.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095987.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(O)(C[S](=O)(=O)c1ccc(F)cc1)C(=O)Nc2ccc(C#N)c(c2)C(F)(F)F CH$IUPAC: InChI=1S/C18H14F4N2O4S/c1-17(26,10-29(27,28)14-6-3-12(19)4-7-14)16(25)24-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25) CH$LINK: CAS 90357-06-5 CH$LINK: INCHIKEY LKJPYSCBVHEWIU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004551; Organic compounds; Benzenoids; Benzene and substituted derivatives; Trifluoromethylbenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095988.txt b/BAFG/MSBNK-BAFG-CSL2311095988.txt index 5a48dc5f8d6..6866b2673c1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095988.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095988.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(O)(C[S](=O)(=O)c1ccc(F)cc1)C(=O)Nc2ccc(C#N)c(c2)C(F)(F)F CH$IUPAC: InChI=1S/C18H14F4N2O4S/c1-17(26,10-29(27,28)14-6-3-12(19)4-7-14)16(25)24-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25) CH$LINK: CAS 90357-06-5 CH$LINK: INCHIKEY LKJPYSCBVHEWIU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004551; Organic compounds; Benzenoids; Benzene and substituted derivatives; Trifluoromethylbenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095989.txt b/BAFG/MSBNK-BAFG-CSL2311095989.txt index c325f4ae70d..ac55aad808d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095989.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095989.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(O)(C[S](=O)(=O)c1ccc(F)cc1)C(=O)Nc2ccc(C#N)c(c2)C(F)(F)F CH$IUPAC: InChI=1S/C18H14F4N2O4S/c1-17(26,10-29(27,28)14-6-3-12(19)4-7-14)16(25)24-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25) CH$LINK: CAS 90357-06-5 CH$LINK: INCHIKEY LKJPYSCBVHEWIU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004551; Organic compounds; Benzenoids; Benzene and substituted derivatives; Trifluoromethylbenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109599.txt b/BAFG/MSBNK-BAFG-CSL231109599.txt index 43891b1c0b7..4097fd4e6d6 100644 --- a/BAFG/MSBNK-BAFG-CSL231109599.txt +++ b/BAFG/MSBNK-BAFG-CSL231109599.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC[n+]1ccccc1 CH$IUPAC: InChI=1S/C9H14N/c1-2-3-7-10-8-5-4-6-9-10/h4-6,8-9H,2-3,7H2,1H3/q+1 CH$LINK: CAS 45806-95-9 CH$LINK: INCHIKEY REACWASHYHDPSQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001764; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridinium derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095990.txt b/BAFG/MSBNK-BAFG-CSL2311095990.txt index 623a81b0f2b..be10340e7f3 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095990.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095990.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(O)(C[S](=O)(=O)c1ccc(F)cc1)C(=O)Nc2ccc(C#N)c(c2)C(F)(F)F CH$IUPAC: InChI=1S/C18H14F4N2O4S/c1-17(26,10-29(27,28)14-6-3-12(19)4-7-14)16(25)24-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25) CH$LINK: CAS 90357-06-5 CH$LINK: INCHIKEY LKJPYSCBVHEWIU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004551; Organic compounds; Benzenoids; Benzene and substituted derivatives; Trifluoromethylbenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095991.txt b/BAFG/MSBNK-BAFG-CSL2311095991.txt index a6a5790fd3c..de6f8caef67 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095991.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095991.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(O)(C[S](=O)(=O)c1ccc(F)cc1)C(=O)Nc2ccc(C#N)c(c2)C(F)(F)F CH$IUPAC: InChI=1S/C18H14F4N2O4S/c1-17(26,10-29(27,28)14-6-3-12(19)4-7-14)16(25)24-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25) CH$LINK: CAS 90357-06-5 CH$LINK: INCHIKEY LKJPYSCBVHEWIU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004551; Organic compounds; Benzenoids; Benzene and substituted derivatives; Trifluoromethylbenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095992.txt b/BAFG/MSBNK-BAFG-CSL2311095992.txt index c24af67e02f..3ebd002ab13 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095992.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095992.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(CN1c2ccccc2Sc3c1cccc3)N(C)C CH$IUPAC: InChI=1S/C17H20N2S/c1-13(18(2)3)12-19-14-8-4-6-10-16(14)20-17-11-7-5-9-15(17)19/h4-11,13H,12H2,1-3H3 CH$LINK: CAS 60-87-7 CH$LINK: INCHIKEY PWWVAXIEGOYWEE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000310; Organic compounds; Organoheterocyclic compounds; Benzothiazines; Phenothiazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095993.txt b/BAFG/MSBNK-BAFG-CSL2311095993.txt index ae5dbd21280..5518005789b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095993.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095993.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(CN1c2ccccc2Sc3c1cccc3)N(C)C CH$IUPAC: InChI=1S/C17H20N2S/c1-13(18(2)3)12-19-14-8-4-6-10-16(14)20-17-11-7-5-9-15(17)19/h4-11,13H,12H2,1-3H3 CH$LINK: CAS 60-87-7 CH$LINK: INCHIKEY PWWVAXIEGOYWEE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000310; Organic compounds; Organoheterocyclic compounds; Benzothiazines; Phenothiazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095994.txt b/BAFG/MSBNK-BAFG-CSL2311095994.txt index a2e56db931c..257828a73dc 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095994.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095994.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(CN1c2ccccc2Sc3c1cccc3)N(C)C CH$IUPAC: InChI=1S/C17H20N2S/c1-13(18(2)3)12-19-14-8-4-6-10-16(14)20-17-11-7-5-9-15(17)19/h4-11,13H,12H2,1-3H3 CH$LINK: CAS 60-87-7 CH$LINK: INCHIKEY PWWVAXIEGOYWEE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000310; Organic compounds; Organoheterocyclic compounds; Benzothiazines; Phenothiazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095995.txt b/BAFG/MSBNK-BAFG-CSL2311095995.txt index a920f46f848..54270fe2208 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095995.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095995.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(CN1c2ccccc2Sc3c1cccc3)N(C)C CH$IUPAC: InChI=1S/C17H20N2S/c1-13(18(2)3)12-19-14-8-4-6-10-16(14)20-17-11-7-5-9-15(17)19/h4-11,13H,12H2,1-3H3 CH$LINK: CAS 60-87-7 CH$LINK: INCHIKEY PWWVAXIEGOYWEE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000310; Organic compounds; Organoheterocyclic compounds; Benzothiazines; Phenothiazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095996.txt b/BAFG/MSBNK-BAFG-CSL2311095996.txt index 280e44b2be4..dbc4b16bee8 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095996.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095996.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(CN1c2ccccc2Sc3c1cccc3)N(C)C CH$IUPAC: InChI=1S/C17H20N2S/c1-13(18(2)3)12-19-14-8-4-6-10-16(14)20-17-11-7-5-9-15(17)19/h4-11,13H,12H2,1-3H3 CH$LINK: CAS 60-87-7 CH$LINK: INCHIKEY PWWVAXIEGOYWEE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000310; Organic compounds; Organoheterocyclic compounds; Benzothiazines; Phenothiazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095997.txt b/BAFG/MSBNK-BAFG-CSL2311095997.txt index 2bcdd24d480..4e1fe3927f7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095997.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095997.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(CN1c2ccccc2Sc3c1cccc3)N(C)C CH$IUPAC: InChI=1S/C17H20N2S/c1-13(18(2)3)12-19-14-8-4-6-10-16(14)20-17-11-7-5-9-15(17)19/h4-11,13H,12H2,1-3H3 CH$LINK: CAS 60-87-7 CH$LINK: INCHIKEY PWWVAXIEGOYWEE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000310; Organic compounds; Organoheterocyclic compounds; Benzothiazines; Phenothiazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095998.txt b/BAFG/MSBNK-BAFG-CSL2311095998.txt index ba177e57d65..f45dfe13a08 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095998.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095998.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(CN1c2ccccc2Sc3c1cccc3)N(C)C CH$IUPAC: InChI=1S/C17H20N2S/c1-13(18(2)3)12-19-14-8-4-6-10-16(14)20-17-11-7-5-9-15(17)19/h4-11,13H,12H2,1-3H3 CH$LINK: CAS 60-87-7 CH$LINK: INCHIKEY PWWVAXIEGOYWEE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000310; Organic compounds; Organoheterocyclic compounds; Benzothiazines; Phenothiazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311095999.txt b/BAFG/MSBNK-BAFG-CSL2311095999.txt index a4c38a26a75..cde9b4f0c02 100644 --- a/BAFG/MSBNK-BAFG-CSL2311095999.txt +++ b/BAFG/MSBNK-BAFG-CSL2311095999.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(CN1c2ccccc2Sc3c1cccc3)N(C)C CH$IUPAC: InChI=1S/C17H20N2S/c1-13(18(2)3)12-19-14-8-4-6-10-16(14)20-17-11-7-5-9-15(17)19/h4-11,13H,12H2,1-3H3 CH$LINK: CAS 60-87-7 CH$LINK: INCHIKEY PWWVAXIEGOYWEE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000310; Organic compounds; Organoheterocyclic compounds; Benzothiazines; Phenothiazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096.txt b/BAFG/MSBNK-BAFG-CSL2311096.txt index 1b19db132c8..851146693b9 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCC[N+](C)(C)CCNC(=O)CCCCCCCCCCC CH$IUPAC: InChI=1S/C30H62N2O/c1-5-7-9-11-13-15-16-17-19-21-23-25-28-32(3,4)29-27-31-30(33)26-24-22-20-18-14-12-10-8-6-2/h5-29H2,1-4H3/p+1 CH$LINK: CAS 114622-57-0 CH$LINK: INCHIKEY FFBIRENCNBBTSF-UHFFFAOYSA-O +CH$LINK: ChemOnt CHEMONTID:0000331; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty amides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23110960.txt b/BAFG/MSBNK-BAFG-CSL23110960.txt index 96e6cef731d..5b918e54404 100644 --- a/BAFG/MSBNK-BAFG-CSL23110960.txt +++ b/BAFG/MSBNK-BAFG-CSL23110960.txt @@ -13,6 +13,7 @@ CH$EXACT_MASS: 254.1903 CH$SMILES: CC(c1ccccc1)C(c2ccccc2)[N+](C)(C)C CH$IUPAC: InChI=1S/C18H24N/c1-15(16-11-7-5-8-12-16)18(19(2,3)4)17-13-9-6-10-14-17/h5-15,18H,1-4H3/q+1 CH$LINK: INCHIKEY UAMJPHUIMPFLOK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000253; Organic compounds; Phenylpropanoids and polyketides; Stilbenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109600.txt b/BAFG/MSBNK-BAFG-CSL231109600.txt index 5ca495469e9..819674c7fe0 100644 --- a/BAFG/MSBNK-BAFG-CSL231109600.txt +++ b/BAFG/MSBNK-BAFG-CSL231109600.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC[n+]1ccccc1 CH$IUPAC: InChI=1S/C9H14N/c1-2-3-7-10-8-5-4-6-9-10/h4-6,8-9H,2-3,7H2,1H3/q+1 CH$LINK: CAS 45806-95-9 CH$LINK: INCHIKEY REACWASHYHDPSQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001764; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridinium derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096000.txt b/BAFG/MSBNK-BAFG-CSL2311096000.txt index 523290a9fde..6817b48fd50 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096000.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096000.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(CN1c2ccccc2Sc3c1cccc3)N(C)C CH$IUPAC: InChI=1S/C17H20N2S/c1-13(18(2)3)12-19-14-8-4-6-10-16(14)20-17-11-7-5-9-15(17)19/h4-11,13H,12H2,1-3H3 CH$LINK: CAS 60-87-7 CH$LINK: INCHIKEY PWWVAXIEGOYWEE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000310; Organic compounds; Organoheterocyclic compounds; Benzothiazines; Phenothiazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096001.txt b/BAFG/MSBNK-BAFG-CSL2311096001.txt index 7ce66dffb1a..76a3dd7d1fb 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096001.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096001.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(CN1c2ccccc2Sc3c1cccc3)N(C)C CH$IUPAC: InChI=1S/C17H20N2S/c1-13(18(2)3)12-19-14-8-4-6-10-16(14)20-17-11-7-5-9-15(17)19/h4-11,13H,12H2,1-3H3 CH$LINK: CAS 60-87-7 CH$LINK: INCHIKEY PWWVAXIEGOYWEE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000310; Organic compounds; Organoheterocyclic compounds; Benzothiazines; Phenothiazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096002.txt b/BAFG/MSBNK-BAFG-CSL2311096002.txt index 957dcd5636e..6715d8a392b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096002.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096002.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(CN1c2ccccc2Sc3c1cccc3)N(C)C CH$IUPAC: InChI=1S/C17H20N2S/c1-13(18(2)3)12-19-14-8-4-6-10-16(14)20-17-11-7-5-9-15(17)19/h4-11,13H,12H2,1-3H3 CH$LINK: CAS 60-87-7 CH$LINK: INCHIKEY PWWVAXIEGOYWEE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000310; Organic compounds; Organoheterocyclic compounds; Benzothiazines; Phenothiazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096003.txt b/BAFG/MSBNK-BAFG-CSL2311096003.txt index 78e9f59aae8..586326bf0ae 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096003.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096003.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(CN1c2ccccc2Sc3c1cccc3)N(C)C CH$IUPAC: InChI=1S/C17H20N2S/c1-13(18(2)3)12-19-14-8-4-6-10-16(14)20-17-11-7-5-9-15(17)19/h4-11,13H,12H2,1-3H3 CH$LINK: CAS 60-87-7 CH$LINK: INCHIKEY PWWVAXIEGOYWEE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000310; Organic compounds; Organoheterocyclic compounds; Benzothiazines; Phenothiazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096004.txt b/BAFG/MSBNK-BAFG-CSL2311096004.txt index 649a4f697e4..1b2ef57ee32 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096004.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096004.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(CN1c2ccccc2Sc3c1cccc3)N(C)C CH$IUPAC: InChI=1S/C17H20N2S/c1-13(18(2)3)12-19-14-8-4-6-10-16(14)20-17-11-7-5-9-15(17)19/h4-11,13H,12H2,1-3H3 CH$LINK: CAS 60-87-7 CH$LINK: INCHIKEY PWWVAXIEGOYWEE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000310; Organic compounds; Organoheterocyclic compounds; Benzothiazines; Phenothiazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096005.txt b/BAFG/MSBNK-BAFG-CSL2311096005.txt index 761b94d8f5e..74133d9a561 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096005.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096005.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(CN1c2ccccc2Sc3c1cccc3)N(C)C CH$IUPAC: InChI=1S/C17H20N2S/c1-13(18(2)3)12-19-14-8-4-6-10-16(14)20-17-11-7-5-9-15(17)19/h4-11,13H,12H2,1-3H3 CH$LINK: CAS 60-87-7 CH$LINK: INCHIKEY PWWVAXIEGOYWEE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000310; Organic compounds; Organoheterocyclic compounds; Benzothiazines; Phenothiazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096006.txt b/BAFG/MSBNK-BAFG-CSL2311096006.txt index 3dba6846132..ba0d21a09f0 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096006.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096006.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(CN1c2ccccc2Sc3c1cccc3)N(C)C CH$IUPAC: InChI=1S/C17H20N2S/c1-13(18(2)3)12-19-14-8-4-6-10-16(14)20-17-11-7-5-9-15(17)19/h4-11,13H,12H2,1-3H3 CH$LINK: CAS 60-87-7 CH$LINK: INCHIKEY PWWVAXIEGOYWEE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000310; Organic compounds; Organoheterocyclic compounds; Benzothiazines; Phenothiazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096007.txt b/BAFG/MSBNK-BAFG-CSL2311096007.txt index 1c6fb881a2b..d3aaeb047d0 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096007.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096007.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(CN1c2ccccc2Sc3c1cccc3)N(C)C CH$IUPAC: InChI=1S/C17H20N2S/c1-13(18(2)3)12-19-14-8-4-6-10-16(14)20-17-11-7-5-9-15(17)19/h4-11,13H,12H2,1-3H3 CH$LINK: CAS 60-87-7 CH$LINK: INCHIKEY PWWVAXIEGOYWEE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000310; Organic compounds; Organoheterocyclic compounds; Benzothiazines; Phenothiazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096008.txt b/BAFG/MSBNK-BAFG-CSL2311096008.txt index 9ce4230bc95..c99decf9f34 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096008.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096008.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[C@@H]1[C@@]([C@@H]([C@H](/C(=N/OCOCCOC)/[C@@H](C[C@@]([C@@H]([C@H] CH$IUPAC: InChI=1S/C41H76N2O15/c1-15-29-41(10,49)34(45)24(4)31(42-53-21-52-17-16-50-13)22(2)19-39(8,48)36(58-38-32(44)28(43(11)12)18-23(3)54-38)25(5)33(26(6)37(47)56-29)57-30-20-40(9,51-14)35(46)27(7)55-30/h22-30,32-36,38,44-46,48-49H,15-21H2,1-14H3/b42-31+/t22-,23-,24+,25+,26-,27+,28+,29-,30+,32-,33+,34-,35+,36-,38+,39-,40-,41-/m1/s1 CH$LINK: CAS 80214-83-1 CH$LINK: INCHIKEY RXZBMPWDPOLZGW-XMRMVWPWSA-N +CH$LINK: ChemOnt CHEMONTID:0000011; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbohydrates and carbohydrate conjugates AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096009.txt b/BAFG/MSBNK-BAFG-CSL2311096009.txt index d13ad96431e..42c91016780 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096009.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096009.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[C@@H]1[C@@]([C@@H]([C@H](/C(=N/OCOCCOC)/[C@@H](C[C@@]([C@@H]([C@H] CH$IUPAC: InChI=1S/C41H76N2O15/c1-15-29-41(10,49)34(45)24(4)31(42-53-21-52-17-16-50-13)22(2)19-39(8,48)36(58-38-32(44)28(43(11)12)18-23(3)54-38)25(5)33(26(6)37(47)56-29)57-30-20-40(9,51-14)35(46)27(7)55-30/h22-30,32-36,38,44-46,48-49H,15-21H2,1-14H3/b42-31+/t22-,23-,24+,25+,26-,27+,28+,29-,30+,32-,33+,34-,35+,36-,38+,39-,40-,41-/m1/s1 CH$LINK: CAS 80214-83-1 CH$LINK: INCHIKEY RXZBMPWDPOLZGW-XMRMVWPWSA-N +CH$LINK: ChemOnt CHEMONTID:0000011; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbohydrates and carbohydrate conjugates AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109601.txt b/BAFG/MSBNK-BAFG-CSL231109601.txt index f8a02fd3854..02fd59e2a29 100644 --- a/BAFG/MSBNK-BAFG-CSL231109601.txt +++ b/BAFG/MSBNK-BAFG-CSL231109601.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC[n+]1ccccc1 CH$IUPAC: InChI=1S/C9H14N/c1-2-3-7-10-8-5-4-6-9-10/h4-6,8-9H,2-3,7H2,1H3/q+1 CH$LINK: CAS 45806-95-9 CH$LINK: INCHIKEY REACWASHYHDPSQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001764; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridinium derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096010.txt b/BAFG/MSBNK-BAFG-CSL2311096010.txt index 300b41e0a5a..f6fe03193f7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096010.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096010.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[C@@H]1[C@@]([C@@H]([C@H](/C(=N/OCOCCOC)/[C@@H](C[C@@]([C@@H]([C@H] CH$IUPAC: InChI=1S/C41H76N2O15/c1-15-29-41(10,49)34(45)24(4)31(42-53-21-52-17-16-50-13)22(2)19-39(8,48)36(58-38-32(44)28(43(11)12)18-23(3)54-38)25(5)33(26(6)37(47)56-29)57-30-20-40(9,51-14)35(46)27(7)55-30/h22-30,32-36,38,44-46,48-49H,15-21H2,1-14H3/b42-31+/t22-,23-,24+,25+,26-,27+,28+,29-,30+,32-,33+,34-,35+,36-,38+,39-,40-,41-/m1/s1 CH$LINK: CAS 80214-83-1 CH$LINK: INCHIKEY RXZBMPWDPOLZGW-XMRMVWPWSA-N +CH$LINK: ChemOnt CHEMONTID:0000011; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbohydrates and carbohydrate conjugates AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096011.txt b/BAFG/MSBNK-BAFG-CSL2311096011.txt index e9314a1e59d..9f31b4d6a45 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096011.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096011.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[C@@H]1[C@@]([C@@H]([C@H](/C(=N/OCOCCOC)/[C@@H](C[C@@]([C@@H]([C@H] CH$IUPAC: InChI=1S/C41H76N2O15/c1-15-29-41(10,49)34(45)24(4)31(42-53-21-52-17-16-50-13)22(2)19-39(8,48)36(58-38-32(44)28(43(11)12)18-23(3)54-38)25(5)33(26(6)37(47)56-29)57-30-20-40(9,51-14)35(46)27(7)55-30/h22-30,32-36,38,44-46,48-49H,15-21H2,1-14H3/b42-31+/t22-,23-,24+,25+,26-,27+,28+,29-,30+,32-,33+,34-,35+,36-,38+,39-,40-,41-/m1/s1 CH$LINK: CAS 80214-83-1 CH$LINK: INCHIKEY RXZBMPWDPOLZGW-XMRMVWPWSA-N +CH$LINK: ChemOnt CHEMONTID:0000011; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbohydrates and carbohydrate conjugates AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096012.txt b/BAFG/MSBNK-BAFG-CSL2311096012.txt index e4390e71dda..8cce0196e93 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096012.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096012.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[C@@H]1[C@@]([C@@H]([C@H](/C(=N/OCOCCOC)/[C@@H](C[C@@]([C@@H]([C@H] CH$IUPAC: InChI=1S/C41H76N2O15/c1-15-29-41(10,49)34(45)24(4)31(42-53-21-52-17-16-50-13)22(2)19-39(8,48)36(58-38-32(44)28(43(11)12)18-23(3)54-38)25(5)33(26(6)37(47)56-29)57-30-20-40(9,51-14)35(46)27(7)55-30/h22-30,32-36,38,44-46,48-49H,15-21H2,1-14H3/b42-31+/t22-,23-,24+,25+,26-,27+,28+,29-,30+,32-,33+,34-,35+,36-,38+,39-,40-,41-/m1/s1 CH$LINK: CAS 80214-83-1 CH$LINK: INCHIKEY RXZBMPWDPOLZGW-XMRMVWPWSA-N +CH$LINK: ChemOnt CHEMONTID:0000011; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbohydrates and carbohydrate conjugates AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096013.txt b/BAFG/MSBNK-BAFG-CSL2311096013.txt index d5dab728d0f..7cee533e580 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096013.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096013.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[C@@H]1[C@@]([C@@H]([C@H](/C(=N/OCOCCOC)/[C@@H](C[C@@]([C@@H]([C@H] CH$IUPAC: InChI=1S/C41H76N2O15/c1-15-29-41(10,49)34(45)24(4)31(42-53-21-52-17-16-50-13)22(2)19-39(8,48)36(58-38-32(44)28(43(11)12)18-23(3)54-38)25(5)33(26(6)37(47)56-29)57-30-20-40(9,51-14)35(46)27(7)55-30/h22-30,32-36,38,44-46,48-49H,15-21H2,1-14H3/b42-31+/t22-,23-,24+,25+,26-,27+,28+,29-,30+,32-,33+,34-,35+,36-,38+,39-,40-,41-/m1/s1 CH$LINK: CAS 80214-83-1 CH$LINK: INCHIKEY RXZBMPWDPOLZGW-XMRMVWPWSA-N +CH$LINK: ChemOnt CHEMONTID:0000011; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbohydrates and carbohydrate conjugates AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096014.txt b/BAFG/MSBNK-BAFG-CSL2311096014.txt index 2f10fd45671..987340ba725 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096014.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096014.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[C@@H]1[C@@]([C@@H]([C@H](/C(=N/OCOCCOC)/[C@@H](C[C@@]([C@@H]([C@H] CH$IUPAC: InChI=1S/C41H76N2O15/c1-15-29-41(10,49)34(45)24(4)31(42-53-21-52-17-16-50-13)22(2)19-39(8,48)36(58-38-32(44)28(43(11)12)18-23(3)54-38)25(5)33(26(6)37(47)56-29)57-30-20-40(9,51-14)35(46)27(7)55-30/h22-30,32-36,38,44-46,48-49H,15-21H2,1-14H3/b42-31+/t22-,23-,24+,25+,26-,27+,28+,29-,30+,32-,33+,34-,35+,36-,38+,39-,40-,41-/m1/s1 CH$LINK: CAS 80214-83-1 CH$LINK: INCHIKEY RXZBMPWDPOLZGW-XMRMVWPWSA-N +CH$LINK: ChemOnt CHEMONTID:0000011; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbohydrates and carbohydrate conjugates AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096015.txt b/BAFG/MSBNK-BAFG-CSL2311096015.txt index f18dfdd5128..99102e356fd 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096015.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096015.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[C@@H]1[C@@]([C@@H]([C@H](/C(=N/OCOCCOC)/[C@@H](C[C@@]([C@@H]([C@H] CH$IUPAC: InChI=1S/C41H76N2O15/c1-15-29-41(10,49)34(45)24(4)31(42-53-21-52-17-16-50-13)22(2)19-39(8,48)36(58-38-32(44)28(43(11)12)18-23(3)54-38)25(5)33(26(6)37(47)56-29)57-30-20-40(9,51-14)35(46)27(7)55-30/h22-30,32-36,38,44-46,48-49H,15-21H2,1-14H3/b42-31+/t22-,23-,24+,25+,26-,27+,28+,29-,30+,32-,33+,34-,35+,36-,38+,39-,40-,41-/m1/s1 CH$LINK: CAS 80214-83-1 CH$LINK: INCHIKEY RXZBMPWDPOLZGW-XMRMVWPWSA-N +CH$LINK: ChemOnt CHEMONTID:0000011; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbohydrates and carbohydrate conjugates AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096016.txt b/BAFG/MSBNK-BAFG-CSL2311096016.txt index 8baa01f89e7..f54080dd47f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096016.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096016.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[C@@H]1[C@@]([C@@H]([C@H](/C(=N/OCOCCOC)/[C@@H](C[C@@]([C@@H]([C@H] CH$IUPAC: InChI=1S/C41H76N2O15/c1-15-29-41(10,49)34(45)24(4)31(42-53-21-52-17-16-50-13)22(2)19-39(8,48)36(58-38-32(44)28(43(11)12)18-23(3)54-38)25(5)33(26(6)37(47)56-29)57-30-20-40(9,51-14)35(46)27(7)55-30/h22-30,32-36,38,44-46,48-49H,15-21H2,1-14H3/b42-31+/t22-,23-,24+,25+,26-,27+,28+,29-,30+,32-,33+,34-,35+,36-,38+,39-,40-,41-/m1/s1 CH$LINK: CAS 80214-83-1 CH$LINK: INCHIKEY RXZBMPWDPOLZGW-XMRMVWPWSA-N +CH$LINK: ChemOnt CHEMONTID:0000011; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbohydrates and carbohydrate conjugates AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096017.txt b/BAFG/MSBNK-BAFG-CSL2311096017.txt index ca943329eb4..ba6845973a8 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096017.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096017.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[C@@H]1[C@@]([C@@H]([C@H](/C(=N/OCOCCOC)/[C@@H](C[C@@]([C@@H]([C@H] CH$IUPAC: InChI=1S/C41H76N2O15/c1-15-29-41(10,49)34(45)24(4)31(42-53-21-52-17-16-50-13)22(2)19-39(8,48)36(58-38-32(44)28(43(11)12)18-23(3)54-38)25(5)33(26(6)37(47)56-29)57-30-20-40(9,51-14)35(46)27(7)55-30/h22-30,32-36,38,44-46,48-49H,15-21H2,1-14H3/b42-31+/t22-,23-,24+,25+,26-,27+,28+,29-,30+,32-,33+,34-,35+,36-,38+,39-,40-,41-/m1/s1 CH$LINK: CAS 80214-83-1 CH$LINK: INCHIKEY RXZBMPWDPOLZGW-XMRMVWPWSA-N +CH$LINK: ChemOnt CHEMONTID:0000011; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbohydrates and carbohydrate conjugates AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096018.txt b/BAFG/MSBNK-BAFG-CSL2311096018.txt index c9178feb694..79800d65ab4 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096018.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096018.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[C@@H]1[C@@]([C@@H]([C@H](/C(=N/OCOCCOC)/[C@@H](C[C@@]([C@@H]([C@H] CH$IUPAC: InChI=1S/C41H76N2O15/c1-15-29-41(10,49)34(45)24(4)31(42-53-21-52-17-16-50-13)22(2)19-39(8,48)36(58-38-32(44)28(43(11)12)18-23(3)54-38)25(5)33(26(6)37(47)56-29)57-30-20-40(9,51-14)35(46)27(7)55-30/h22-30,32-36,38,44-46,48-49H,15-21H2,1-14H3/b42-31+/t22-,23-,24+,25+,26-,27+,28+,29-,30+,32-,33+,34-,35+,36-,38+,39-,40-,41-/m1/s1 CH$LINK: CAS 80214-83-1 CH$LINK: INCHIKEY RXZBMPWDPOLZGW-XMRMVWPWSA-N +CH$LINK: ChemOnt CHEMONTID:0000011; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbohydrates and carbohydrate conjugates AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096019.txt b/BAFG/MSBNK-BAFG-CSL2311096019.txt index 83ba820a877..7bc0f15f461 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096019.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096019.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[C@@H]1[C@@]([C@@H]([C@H](/C(=N/OCOCCOC)/[C@@H](C[C@@]([C@@H]([C@H] CH$IUPAC: InChI=1S/C41H76N2O15/c1-15-29-41(10,49)34(45)24(4)31(42-53-21-52-17-16-50-13)22(2)19-39(8,48)36(58-38-32(44)28(43(11)12)18-23(3)54-38)25(5)33(26(6)37(47)56-29)57-30-20-40(9,51-14)35(46)27(7)55-30/h22-30,32-36,38,44-46,48-49H,15-21H2,1-14H3/b42-31+/t22-,23-,24+,25+,26-,27+,28+,29-,30+,32-,33+,34-,35+,36-,38+,39-,40-,41-/m1/s1 CH$LINK: CAS 80214-83-1 CH$LINK: INCHIKEY RXZBMPWDPOLZGW-XMRMVWPWSA-N +CH$LINK: ChemOnt CHEMONTID:0000011; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbohydrates and carbohydrate conjugates AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109602.txt b/BAFG/MSBNK-BAFG-CSL231109602.txt index 5df0e5a77f9..49a65e1bb78 100644 --- a/BAFG/MSBNK-BAFG-CSL231109602.txt +++ b/BAFG/MSBNK-BAFG-CSL231109602.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC[n+]1ccccc1 CH$IUPAC: InChI=1S/C9H14N/c1-2-3-7-10-8-5-4-6-9-10/h4-6,8-9H,2-3,7H2,1H3/q+1 CH$LINK: CAS 45806-95-9 CH$LINK: INCHIKEY REACWASHYHDPSQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001764; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridinium derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096020.txt b/BAFG/MSBNK-BAFG-CSL2311096020.txt index 097921511eb..778a86b3aec 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096020.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096020.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[C@@H]1[C@@]([C@@H]([C@H](/C(=N/OCOCCOC)/[C@@H](C[C@@]([C@@H]([C@H] CH$IUPAC: InChI=1S/C41H76N2O15/c1-15-29-41(10,49)34(45)24(4)31(42-53-21-52-17-16-50-13)22(2)19-39(8,48)36(58-38-32(44)28(43(11)12)18-23(3)54-38)25(5)33(26(6)37(47)56-29)57-30-20-40(9,51-14)35(46)27(7)55-30/h22-30,32-36,38,44-46,48-49H,15-21H2,1-14H3/b42-31+/t22-,23-,24+,25+,26-,27+,28+,29-,30+,32-,33+,34-,35+,36-,38+,39-,40-,41-/m1/s1 CH$LINK: CAS 80214-83-1 CH$LINK: INCHIKEY RXZBMPWDPOLZGW-XMRMVWPWSA-N +CH$LINK: ChemOnt CHEMONTID:0000011; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbohydrates and carbohydrate conjugates AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096021.txt b/BAFG/MSBNK-BAFG-CSL2311096021.txt index 2f0a0ffbc2e..9b607e471df 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096021.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096021.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[C@@H]1[C@@]([C@@H]([C@H](/C(=N/OCOCCOC)/[C@@H](C[C@@]([C@@H]([C@H] CH$IUPAC: InChI=1S/C41H76N2O15/c1-15-29-41(10,49)34(45)24(4)31(42-53-21-52-17-16-50-13)22(2)19-39(8,48)36(58-38-32(44)28(43(11)12)18-23(3)54-38)25(5)33(26(6)37(47)56-29)57-30-20-40(9,51-14)35(46)27(7)55-30/h22-30,32-36,38,44-46,48-49H,15-21H2,1-14H3/b42-31+/t22-,23-,24+,25+,26-,27+,28+,29-,30+,32-,33+,34-,35+,36-,38+,39-,40-,41-/m1/s1 CH$LINK: CAS 80214-83-1 CH$LINK: INCHIKEY RXZBMPWDPOLZGW-XMRMVWPWSA-N +CH$LINK: ChemOnt CHEMONTID:0000011; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbohydrates and carbohydrate conjugates AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096022.txt b/BAFG/MSBNK-BAFG-CSL2311096022.txt index e45c4e7e91c..0773777ed17 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096022.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096022.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[C@@H]1[C@@]([C@@H]([C@H](/C(=N/OCOCCOC)/[C@@H](C[C@@]([C@@H]([C@H] CH$IUPAC: InChI=1S/C41H76N2O15/c1-15-29-41(10,49)34(45)24(4)31(42-53-21-52-17-16-50-13)22(2)19-39(8,48)36(58-38-32(44)28(43(11)12)18-23(3)54-38)25(5)33(26(6)37(47)56-29)57-30-20-40(9,51-14)35(46)27(7)55-30/h22-30,32-36,38,44-46,48-49H,15-21H2,1-14H3/b42-31+/t22-,23-,24+,25+,26-,27+,28+,29-,30+,32-,33+,34-,35+,36-,38+,39-,40-,41-/m1/s1 CH$LINK: CAS 80214-83-1 CH$LINK: INCHIKEY RXZBMPWDPOLZGW-XMRMVWPWSA-N +CH$LINK: ChemOnt CHEMONTID:0000011; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbohydrates and carbohydrate conjugates AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096023.txt b/BAFG/MSBNK-BAFG-CSL2311096023.txt index 94ab859aa16..6e9d96afcc9 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096023.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096023.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[C@@H]1[C@@]([C@@H]([C@H](/C(=N/OCOCCOC)/[C@@H](C[C@@]([C@@H]([C@H] CH$IUPAC: InChI=1S/C41H76N2O15/c1-15-29-41(10,49)34(45)24(4)31(42-53-21-52-17-16-50-13)22(2)19-39(8,48)36(58-38-32(44)28(43(11)12)18-23(3)54-38)25(5)33(26(6)37(47)56-29)57-30-20-40(9,51-14)35(46)27(7)55-30/h22-30,32-36,38,44-46,48-49H,15-21H2,1-14H3/b42-31+/t22-,23-,24+,25+,26-,27+,28+,29-,30+,32-,33+,34-,35+,36-,38+,39-,40-,41-/m1/s1 CH$LINK: CAS 80214-83-1 CH$LINK: INCHIKEY RXZBMPWDPOLZGW-XMRMVWPWSA-N +CH$LINK: ChemOnt CHEMONTID:0000011; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbohydrates and carbohydrate conjugates AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096024.txt b/BAFG/MSBNK-BAFG-CSL2311096024.txt index 7ec34183047..db8c7756b83 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096024.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096024.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1N(c2ccccc2)C(=O)C(=C1C)O CH$IUPAC: InChI=1S/C11H12N2O2/c1-8-10(14)11(15)13(12(8)2)9-6-4-3-5-7-9/h3-7,14H,1-2H3 CH$LINK: CAS 1672-63-5 CH$LINK: INCHIKEY SKVPTPMWXJSBTF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000087; Organic compounds; Organoheterocyclic compounds; Azoles; Pyrazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096025.txt b/BAFG/MSBNK-BAFG-CSL2311096025.txt index b293f496ad3..eab51c8de0c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096025.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096025.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1N(c2ccccc2)C(=O)C(=C1C)O CH$IUPAC: InChI=1S/C11H12N2O2/c1-8-10(14)11(15)13(12(8)2)9-6-4-3-5-7-9/h3-7,14H,1-2H3 CH$LINK: CAS 1672-63-5 CH$LINK: INCHIKEY SKVPTPMWXJSBTF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000087; Organic compounds; Organoheterocyclic compounds; Azoles; Pyrazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096026.txt b/BAFG/MSBNK-BAFG-CSL2311096026.txt index 461cc3f7673..3191dbd4a92 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096026.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096026.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1N(c2ccccc2)C(=O)C(=C1C)O CH$IUPAC: InChI=1S/C11H12N2O2/c1-8-10(14)11(15)13(12(8)2)9-6-4-3-5-7-9/h3-7,14H,1-2H3 CH$LINK: CAS 1672-63-5 CH$LINK: INCHIKEY SKVPTPMWXJSBTF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000087; Organic compounds; Organoheterocyclic compounds; Azoles; Pyrazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096027.txt b/BAFG/MSBNK-BAFG-CSL2311096027.txt index cb837b1341d..1dd3f979489 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096027.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096027.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1N(c2ccccc2)C(=O)C(=C1C)O CH$IUPAC: InChI=1S/C11H12N2O2/c1-8-10(14)11(15)13(12(8)2)9-6-4-3-5-7-9/h3-7,14H,1-2H3 CH$LINK: CAS 1672-63-5 CH$LINK: INCHIKEY SKVPTPMWXJSBTF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000087; Organic compounds; Organoheterocyclic compounds; Azoles; Pyrazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096028.txt b/BAFG/MSBNK-BAFG-CSL2311096028.txt index 4125c070216..54a65a23c86 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096028.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096028.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1N(c2ccccc2)C(=O)C(=C1C)O CH$IUPAC: InChI=1S/C11H12N2O2/c1-8-10(14)11(15)13(12(8)2)9-6-4-3-5-7-9/h3-7,14H,1-2H3 CH$LINK: CAS 1672-63-5 CH$LINK: INCHIKEY SKVPTPMWXJSBTF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000087; Organic compounds; Organoheterocyclic compounds; Azoles; Pyrazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096029.txt b/BAFG/MSBNK-BAFG-CSL2311096029.txt index 837373ee432..56216c6a09b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096029.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096029.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1N(c2ccccc2)C(=O)C(=C1C)O CH$IUPAC: InChI=1S/C11H12N2O2/c1-8-10(14)11(15)13(12(8)2)9-6-4-3-5-7-9/h3-7,14H,1-2H3 CH$LINK: CAS 1672-63-5 CH$LINK: INCHIKEY SKVPTPMWXJSBTF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000087; Organic compounds; Organoheterocyclic compounds; Azoles; Pyrazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109603.txt b/BAFG/MSBNK-BAFG-CSL231109603.txt index 3e99c4b1ee8..e42b3b9fdf6 100644 --- a/BAFG/MSBNK-BAFG-CSL231109603.txt +++ b/BAFG/MSBNK-BAFG-CSL231109603.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC[n+]1ccccc1 CH$IUPAC: InChI=1S/C9H14N/c1-2-3-7-10-8-5-4-6-9-10/h4-6,8-9H,2-3,7H2,1H3/q+1 CH$LINK: CAS 45806-95-9 CH$LINK: INCHIKEY REACWASHYHDPSQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001764; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridinium derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096030.txt b/BAFG/MSBNK-BAFG-CSL2311096030.txt index f8de1e5f4a3..511fced5bc3 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096030.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096030.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1N(c2ccccc2)C(=O)C(=C1C)O CH$IUPAC: InChI=1S/C11H12N2O2/c1-8-10(14)11(15)13(12(8)2)9-6-4-3-5-7-9/h3-7,14H,1-2H3 CH$LINK: CAS 1672-63-5 CH$LINK: INCHIKEY SKVPTPMWXJSBTF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000087; Organic compounds; Organoheterocyclic compounds; Azoles; Pyrazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096031.txt b/BAFG/MSBNK-BAFG-CSL2311096031.txt index ea7fbaa465c..fddc9d1f165 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096031.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096031.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1N(c2ccccc2)C(=O)C(=C1C)O CH$IUPAC: InChI=1S/C11H12N2O2/c1-8-10(14)11(15)13(12(8)2)9-6-4-3-5-7-9/h3-7,14H,1-2H3 CH$LINK: CAS 1672-63-5 CH$LINK: INCHIKEY SKVPTPMWXJSBTF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000087; Organic compounds; Organoheterocyclic compounds; Azoles; Pyrazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096032.txt b/BAFG/MSBNK-BAFG-CSL2311096032.txt index 9cefed8773b..65642b3e546 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096032.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096032.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1N(c2ccccc2)C(=O)C(=C1C)O CH$IUPAC: InChI=1S/C11H12N2O2/c1-8-10(14)11(15)13(12(8)2)9-6-4-3-5-7-9/h3-7,14H,1-2H3 CH$LINK: CAS 1672-63-5 CH$LINK: INCHIKEY SKVPTPMWXJSBTF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000087; Organic compounds; Organoheterocyclic compounds; Azoles; Pyrazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096033.txt b/BAFG/MSBNK-BAFG-CSL2311096033.txt index 8f7e90871c0..cf895aabc7f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096033.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096033.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1N(c2ccccc2)C(=O)C(=C1C)O CH$IUPAC: InChI=1S/C11H12N2O2/c1-8-10(14)11(15)13(12(8)2)9-6-4-3-5-7-9/h3-7,14H,1-2H3 CH$LINK: CAS 1672-63-5 CH$LINK: INCHIKEY SKVPTPMWXJSBTF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000087; Organic compounds; Organoheterocyclic compounds; Azoles; Pyrazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096034.txt b/BAFG/MSBNK-BAFG-CSL2311096034.txt index ac204e6962e..7636b84e546 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096034.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096034.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1N(c2ccccc2)C(=O)C(=C1C)O CH$IUPAC: InChI=1S/C11H12N2O2/c1-8-10(14)11(15)13(12(8)2)9-6-4-3-5-7-9/h3-7,14H,1-2H3 CH$LINK: CAS 1672-63-5 CH$LINK: INCHIKEY SKVPTPMWXJSBTF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000087; Organic compounds; Organoheterocyclic compounds; Azoles; Pyrazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096035.txt b/BAFG/MSBNK-BAFG-CSL2311096035.txt index cf865054159..0c030034a40 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096035.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096035.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1N(c2ccccc2)C(=O)C(=C1C)O CH$IUPAC: InChI=1S/C11H12N2O2/c1-8-10(14)11(15)13(12(8)2)9-6-4-3-5-7-9/h3-7,14H,1-2H3 CH$LINK: CAS 1672-63-5 CH$LINK: INCHIKEY SKVPTPMWXJSBTF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000087; Organic compounds; Organoheterocyclic compounds; Azoles; Pyrazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096036.txt b/BAFG/MSBNK-BAFG-CSL2311096036.txt index 9a4bd5618a3..c91978b5c97 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096036.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096036.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1N(c2ccccc2)C(=O)C(=C1C)O CH$IUPAC: InChI=1S/C11H12N2O2/c1-8-10(14)11(15)13(12(8)2)9-6-4-3-5-7-9/h3-7,14H,1-2H3 CH$LINK: CAS 1672-63-5 CH$LINK: INCHIKEY SKVPTPMWXJSBTF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000087; Organic compounds; Organoheterocyclic compounds; Azoles; Pyrazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096037.txt b/BAFG/MSBNK-BAFG-CSL2311096037.txt index ca208141290..2643f51f5b0 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096037.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096037.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1N(c2ccccc2)C(=O)C(=C1C)O CH$IUPAC: InChI=1S/C11H12N2O2/c1-8-10(14)11(15)13(12(8)2)9-6-4-3-5-7-9/h3-7,14H,1-2H3 CH$LINK: CAS 1672-63-5 CH$LINK: INCHIKEY SKVPTPMWXJSBTF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000087; Organic compounds; Organoheterocyclic compounds; Azoles; Pyrazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096038.txt b/BAFG/MSBNK-BAFG-CSL2311096038.txt index 1bde3c91e56..579296a7164 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096038.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096038.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1N(c2ccccc2)C(=O)C(=C1C)O CH$IUPAC: InChI=1S/C11H12N2O2/c1-8-10(14)11(15)13(12(8)2)9-6-4-3-5-7-9/h3-7,14H,1-2H3 CH$LINK: CAS 1672-63-5 CH$LINK: INCHIKEY SKVPTPMWXJSBTF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000087; Organic compounds; Organoheterocyclic compounds; Azoles; Pyrazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096039.txt b/BAFG/MSBNK-BAFG-CSL2311096039.txt index d140047fb91..3cac954ed51 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096039.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096039.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1N(c2ccccc2)C(=O)C(=C1C)O CH$IUPAC: InChI=1S/C11H12N2O2/c1-8-10(14)11(15)13(12(8)2)9-6-4-3-5-7-9/h3-7,14H,1-2H3 CH$LINK: CAS 1672-63-5 CH$LINK: INCHIKEY SKVPTPMWXJSBTF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000087; Organic compounds; Organoheterocyclic compounds; Azoles; Pyrazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109604.txt b/BAFG/MSBNK-BAFG-CSL231109604.txt index 94ae26a19af..716d73ed196 100644 --- a/BAFG/MSBNK-BAFG-CSL231109604.txt +++ b/BAFG/MSBNK-BAFG-CSL231109604.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC[n+]1ccccc1 CH$IUPAC: InChI=1S/C9H14N/c1-2-3-7-10-8-5-4-6-9-10/h4-6,8-9H,2-3,7H2,1H3/q+1 CH$LINK: CAS 45806-95-9 CH$LINK: INCHIKEY REACWASHYHDPSQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001764; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridinium derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096040.txt b/BAFG/MSBNK-BAFG-CSL2311096040.txt index 1e2f379620d..884b71bc73c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096040.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096040.txt @@ -15,6 +15,7 @@ CH$SMILES: CO[P](=O)(OC)OC=C(Cl)Cl CH$IUPAC: InChI=1S/C4H7Cl2O4P/c1-8-11(7,9-2)10-3-4(5)6/h3H,1-2H3 CH$LINK: CAS 62-73-7 CH$LINK: INCHIKEY OEBRKCOSUFCWJD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096041.txt b/BAFG/MSBNK-BAFG-CSL2311096041.txt index 966ea3c55f3..f4f72ed54e7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096041.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096041.txt @@ -15,6 +15,7 @@ CH$SMILES: CO[P](=O)(OC)OC=C(Cl)Cl CH$IUPAC: InChI=1S/C4H7Cl2O4P/c1-8-11(7,9-2)10-3-4(5)6/h3H,1-2H3 CH$LINK: CAS 62-73-7 CH$LINK: INCHIKEY OEBRKCOSUFCWJD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096042.txt b/BAFG/MSBNK-BAFG-CSL2311096042.txt index 4209eb2da15..8e4d53e39c9 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096042.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096042.txt @@ -15,6 +15,7 @@ CH$SMILES: CO[P](=O)(OC)OC=C(Cl)Cl CH$IUPAC: InChI=1S/C4H7Cl2O4P/c1-8-11(7,9-2)10-3-4(5)6/h3H,1-2H3 CH$LINK: CAS 62-73-7 CH$LINK: INCHIKEY OEBRKCOSUFCWJD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096043.txt b/BAFG/MSBNK-BAFG-CSL2311096043.txt index b2bc793b9c8..2ea639b5725 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096043.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096043.txt @@ -15,6 +15,7 @@ CH$SMILES: CO[P](=O)(OC)OC=C(Cl)Cl CH$IUPAC: InChI=1S/C4H7Cl2O4P/c1-8-11(7,9-2)10-3-4(5)6/h3H,1-2H3 CH$LINK: CAS 62-73-7 CH$LINK: INCHIKEY OEBRKCOSUFCWJD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096044.txt b/BAFG/MSBNK-BAFG-CSL2311096044.txt index d311d911201..171b380cf41 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096044.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096044.txt @@ -15,6 +15,7 @@ CH$SMILES: CO[P](=O)(OC)OC=C(Cl)Cl CH$IUPAC: InChI=1S/C4H7Cl2O4P/c1-8-11(7,9-2)10-3-4(5)6/h3H,1-2H3 CH$LINK: CAS 62-73-7 CH$LINK: INCHIKEY OEBRKCOSUFCWJD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096045.txt b/BAFG/MSBNK-BAFG-CSL2311096045.txt index 5b448ff2913..2f108fca681 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096045.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096045.txt @@ -15,6 +15,7 @@ CH$SMILES: CO[P](=O)(OC)OC=C(Cl)Cl CH$IUPAC: InChI=1S/C4H7Cl2O4P/c1-8-11(7,9-2)10-3-4(5)6/h3H,1-2H3 CH$LINK: CAS 62-73-7 CH$LINK: INCHIKEY OEBRKCOSUFCWJD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096046.txt b/BAFG/MSBNK-BAFG-CSL2311096046.txt index 61e6124e32f..8c9566bcaeb 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096046.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096046.txt @@ -15,6 +15,7 @@ CH$SMILES: CO[P](=O)(OC)OC=C(Cl)Cl CH$IUPAC: InChI=1S/C4H7Cl2O4P/c1-8-11(7,9-2)10-3-4(5)6/h3H,1-2H3 CH$LINK: CAS 62-73-7 CH$LINK: INCHIKEY OEBRKCOSUFCWJD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096047.txt b/BAFG/MSBNK-BAFG-CSL2311096047.txt index c4d5879d37d..9331fd68840 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096047.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096047.txt @@ -15,6 +15,7 @@ CH$SMILES: CO[P](=O)(OC)OC=C(Cl)Cl CH$IUPAC: InChI=1S/C4H7Cl2O4P/c1-8-11(7,9-2)10-3-4(5)6/h3H,1-2H3 CH$LINK: CAS 62-73-7 CH$LINK: INCHIKEY OEBRKCOSUFCWJD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096048.txt b/BAFG/MSBNK-BAFG-CSL2311096048.txt index e3b8bba01f4..1d7c3b73b3c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096048.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096048.txt @@ -15,6 +15,7 @@ CH$SMILES: CO[P](=O)(OC)OC=C(Cl)Cl CH$IUPAC: InChI=1S/C4H7Cl2O4P/c1-8-11(7,9-2)10-3-4(5)6/h3H,1-2H3 CH$LINK: CAS 62-73-7 CH$LINK: INCHIKEY OEBRKCOSUFCWJD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096049.txt b/BAFG/MSBNK-BAFG-CSL2311096049.txt index dc14709856a..30a3935f082 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096049.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096049.txt @@ -15,6 +15,7 @@ CH$SMILES: CO[P](=O)(OC)OC=C(Cl)Cl CH$IUPAC: InChI=1S/C4H7Cl2O4P/c1-8-11(7,9-2)10-3-4(5)6/h3H,1-2H3 CH$LINK: CAS 62-73-7 CH$LINK: INCHIKEY OEBRKCOSUFCWJD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109605.txt b/BAFG/MSBNK-BAFG-CSL231109605.txt index 0dc17aef509..6f3e9adde08 100644 --- a/BAFG/MSBNK-BAFG-CSL231109605.txt +++ b/BAFG/MSBNK-BAFG-CSL231109605.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC[n+]1ccccc1 CH$IUPAC: InChI=1S/C9H14N/c1-2-3-7-10-8-5-4-6-9-10/h4-6,8-9H,2-3,7H2,1H3/q+1 CH$LINK: CAS 45806-95-9 CH$LINK: INCHIKEY REACWASHYHDPSQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001764; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridinium derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096050.txt b/BAFG/MSBNK-BAFG-CSL2311096050.txt index 6bbcad8246a..75d560f5bec 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096050.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096050.txt @@ -15,6 +15,7 @@ CH$SMILES: CO[P](=O)(OC)OC=C(Cl)Cl CH$IUPAC: InChI=1S/C4H7Cl2O4P/c1-8-11(7,9-2)10-3-4(5)6/h3H,1-2H3 CH$LINK: CAS 62-73-7 CH$LINK: INCHIKEY OEBRKCOSUFCWJD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096051.txt b/BAFG/MSBNK-BAFG-CSL2311096051.txt index 8b5a298b883..a41fbfe632e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096051.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096051.txt @@ -15,6 +15,7 @@ CH$SMILES: CO[P](=O)(OC)OC=C(Cl)Cl CH$IUPAC: InChI=1S/C4H7Cl2O4P/c1-8-11(7,9-2)10-3-4(5)6/h3H,1-2H3 CH$LINK: CAS 62-73-7 CH$LINK: INCHIKEY OEBRKCOSUFCWJD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096052.txt b/BAFG/MSBNK-BAFG-CSL2311096052.txt index 7d9540b1e10..a2f86f15906 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096052.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096052.txt @@ -15,6 +15,7 @@ CH$SMILES: CO[P](=O)(OC)OC=C(Cl)Cl CH$IUPAC: InChI=1S/C4H7Cl2O4P/c1-8-11(7,9-2)10-3-4(5)6/h3H,1-2H3 CH$LINK: CAS 62-73-7 CH$LINK: INCHIKEY OEBRKCOSUFCWJD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096053.txt b/BAFG/MSBNK-BAFG-CSL2311096053.txt index 0b489ae4b34..429737deb61 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096053.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096053.txt @@ -15,6 +15,7 @@ CH$SMILES: CO[P](=O)(OC)OC=C(Cl)Cl CH$IUPAC: InChI=1S/C4H7Cl2O4P/c1-8-11(7,9-2)10-3-4(5)6/h3H,1-2H3 CH$LINK: CAS 62-73-7 CH$LINK: INCHIKEY OEBRKCOSUFCWJD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096054.txt b/BAFG/MSBNK-BAFG-CSL2311096054.txt index 9f7a2ebcb35..ebc268a72c6 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096054.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096054.txt @@ -15,6 +15,7 @@ CH$SMILES: CO[P](=O)(OC)OC=C(Cl)Cl CH$IUPAC: InChI=1S/C4H7Cl2O4P/c1-8-11(7,9-2)10-3-4(5)6/h3H,1-2H3 CH$LINK: CAS 62-73-7 CH$LINK: INCHIKEY OEBRKCOSUFCWJD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096055.txt b/BAFG/MSBNK-BAFG-CSL2311096055.txt index 5e2da150de3..1dfec6731ba 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096055.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096055.txt @@ -15,6 +15,7 @@ CH$SMILES: CO[P](=O)(OC)OC=C(Cl)Cl CH$IUPAC: InChI=1S/C4H7Cl2O4P/c1-8-11(7,9-2)10-3-4(5)6/h3H,1-2H3 CH$LINK: CAS 62-73-7 CH$LINK: INCHIKEY OEBRKCOSUFCWJD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096056.txt b/BAFG/MSBNK-BAFG-CSL2311096056.txt index 37cdd99c5e2..afdb5214714 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096056.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096056.txt @@ -15,6 +15,7 @@ CH$SMILES: c1ccc(cc1)[C@H]2CN3CCSC3=N2 CH$IUPAC: InChI=1S/C11H12N2S/c1-2-4-9(5-3-1)10-8-13-6-7-14-11(13)12-10/h1-5,10H,6-8H2/t10-/m1/s1 CH$LINK: CAS 16595-80-5 CH$LINK: INCHIKEY HLFSDGLLUJUHTE-SNVBAGLBSA-N +CH$LINK: ChemOnt CHEMONTID:0000756; Organic compounds; Organoheterocyclic compounds; Imidazothiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096057.txt b/BAFG/MSBNK-BAFG-CSL2311096057.txt index 66c9b27c202..fc34da46239 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096057.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096057.txt @@ -15,6 +15,7 @@ CH$SMILES: c1ccc(cc1)[C@H]2CN3CCSC3=N2 CH$IUPAC: InChI=1S/C11H12N2S/c1-2-4-9(5-3-1)10-8-13-6-7-14-11(13)12-10/h1-5,10H,6-8H2/t10-/m1/s1 CH$LINK: CAS 16595-80-5 CH$LINK: INCHIKEY HLFSDGLLUJUHTE-SNVBAGLBSA-N +CH$LINK: ChemOnt CHEMONTID:0000756; Organic compounds; Organoheterocyclic compounds; Imidazothiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096058.txt b/BAFG/MSBNK-BAFG-CSL2311096058.txt index 3f24d146ee6..03a982d2b30 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096058.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096058.txt @@ -15,6 +15,7 @@ CH$SMILES: c1ccc(cc1)[C@H]2CN3CCSC3=N2 CH$IUPAC: InChI=1S/C11H12N2S/c1-2-4-9(5-3-1)10-8-13-6-7-14-11(13)12-10/h1-5,10H,6-8H2/t10-/m1/s1 CH$LINK: CAS 16595-80-5 CH$LINK: INCHIKEY HLFSDGLLUJUHTE-SNVBAGLBSA-N +CH$LINK: ChemOnt CHEMONTID:0000756; Organic compounds; Organoheterocyclic compounds; Imidazothiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096059.txt b/BAFG/MSBNK-BAFG-CSL2311096059.txt index a28a5df563b..9c6dcab9d64 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096059.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096059.txt @@ -15,6 +15,7 @@ CH$SMILES: c1ccc(cc1)[C@H]2CN3CCSC3=N2 CH$IUPAC: InChI=1S/C11H12N2S/c1-2-4-9(5-3-1)10-8-13-6-7-14-11(13)12-10/h1-5,10H,6-8H2/t10-/m1/s1 CH$LINK: CAS 16595-80-5 CH$LINK: INCHIKEY HLFSDGLLUJUHTE-SNVBAGLBSA-N +CH$LINK: ChemOnt CHEMONTID:0000756; Organic compounds; Organoheterocyclic compounds; Imidazothiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109606.txt b/BAFG/MSBNK-BAFG-CSL231109606.txt index 5aa373fa684..fed6a4777cc 100644 --- a/BAFG/MSBNK-BAFG-CSL231109606.txt +++ b/BAFG/MSBNK-BAFG-CSL231109606.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC[n+]1ccccc1 CH$IUPAC: InChI=1S/C9H14N/c1-2-3-7-10-8-5-4-6-9-10/h4-6,8-9H,2-3,7H2,1H3/q+1 CH$LINK: CAS 45806-95-9 CH$LINK: INCHIKEY REACWASHYHDPSQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001764; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridinium derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096060.txt b/BAFG/MSBNK-BAFG-CSL2311096060.txt index 3b702fc07db..9069c23b43b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096060.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096060.txt @@ -15,6 +15,7 @@ CH$SMILES: c1ccc(cc1)[C@H]2CN3CCSC3=N2 CH$IUPAC: InChI=1S/C11H12N2S/c1-2-4-9(5-3-1)10-8-13-6-7-14-11(13)12-10/h1-5,10H,6-8H2/t10-/m1/s1 CH$LINK: CAS 16595-80-5 CH$LINK: INCHIKEY HLFSDGLLUJUHTE-SNVBAGLBSA-N +CH$LINK: ChemOnt CHEMONTID:0000756; Organic compounds; Organoheterocyclic compounds; Imidazothiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096061.txt b/BAFG/MSBNK-BAFG-CSL2311096061.txt index cbeb6e51630..7055dc48bb1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096061.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096061.txt @@ -15,6 +15,7 @@ CH$SMILES: c1ccc(cc1)[C@H]2CN3CCSC3=N2 CH$IUPAC: InChI=1S/C11H12N2S/c1-2-4-9(5-3-1)10-8-13-6-7-14-11(13)12-10/h1-5,10H,6-8H2/t10-/m1/s1 CH$LINK: CAS 16595-80-5 CH$LINK: INCHIKEY HLFSDGLLUJUHTE-SNVBAGLBSA-N +CH$LINK: ChemOnt CHEMONTID:0000756; Organic compounds; Organoheterocyclic compounds; Imidazothiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096062.txt b/BAFG/MSBNK-BAFG-CSL2311096062.txt index 1f6f689ef7f..c9114a10aae 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096062.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096062.txt @@ -15,6 +15,7 @@ CH$SMILES: c1ccc(cc1)[C@H]2CN3CCSC3=N2 CH$IUPAC: InChI=1S/C11H12N2S/c1-2-4-9(5-3-1)10-8-13-6-7-14-11(13)12-10/h1-5,10H,6-8H2/t10-/m1/s1 CH$LINK: CAS 16595-80-5 CH$LINK: INCHIKEY HLFSDGLLUJUHTE-SNVBAGLBSA-N +CH$LINK: ChemOnt CHEMONTID:0000756; Organic compounds; Organoheterocyclic compounds; Imidazothiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096063.txt b/BAFG/MSBNK-BAFG-CSL2311096063.txt index 740eaf936f1..ffb85189df2 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096063.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096063.txt @@ -15,6 +15,7 @@ CH$SMILES: c1ccc(cc1)[C@H]2CN3CCSC3=N2 CH$IUPAC: InChI=1S/C11H12N2S/c1-2-4-9(5-3-1)10-8-13-6-7-14-11(13)12-10/h1-5,10H,6-8H2/t10-/m1/s1 CH$LINK: CAS 16595-80-5 CH$LINK: INCHIKEY HLFSDGLLUJUHTE-SNVBAGLBSA-N +CH$LINK: ChemOnt CHEMONTID:0000756; Organic compounds; Organoheterocyclic compounds; Imidazothiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096064.txt b/BAFG/MSBNK-BAFG-CSL2311096064.txt index 6c3a282b3f2..c8bf38600f1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096064.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096064.txt @@ -15,6 +15,7 @@ CH$SMILES: c1ccc(cc1)[C@H]2CN3CCSC3=N2 CH$IUPAC: InChI=1S/C11H12N2S/c1-2-4-9(5-3-1)10-8-13-6-7-14-11(13)12-10/h1-5,10H,6-8H2/t10-/m1/s1 CH$LINK: CAS 16595-80-5 CH$LINK: INCHIKEY HLFSDGLLUJUHTE-SNVBAGLBSA-N +CH$LINK: ChemOnt CHEMONTID:0000756; Organic compounds; Organoheterocyclic compounds; Imidazothiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096065.txt b/BAFG/MSBNK-BAFG-CSL2311096065.txt index bdeedd2c43b..1b3f85cdee0 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096065.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096065.txt @@ -15,6 +15,7 @@ CH$SMILES: c1ccc(cc1)[C@H]2CN3CCSC3=N2 CH$IUPAC: InChI=1S/C11H12N2S/c1-2-4-9(5-3-1)10-8-13-6-7-14-11(13)12-10/h1-5,10H,6-8H2/t10-/m1/s1 CH$LINK: CAS 16595-80-5 CH$LINK: INCHIKEY HLFSDGLLUJUHTE-SNVBAGLBSA-N +CH$LINK: ChemOnt CHEMONTID:0000756; Organic compounds; Organoheterocyclic compounds; Imidazothiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096066.txt b/BAFG/MSBNK-BAFG-CSL2311096066.txt index af3e3851047..ea16e7283f5 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096066.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096066.txt @@ -15,6 +15,7 @@ CH$SMILES: c1ccc(cc1)[C@H]2CN3CCSC3=N2 CH$IUPAC: InChI=1S/C11H12N2S/c1-2-4-9(5-3-1)10-8-13-6-7-14-11(13)12-10/h1-5,10H,6-8H2/t10-/m1/s1 CH$LINK: CAS 16595-80-5 CH$LINK: INCHIKEY HLFSDGLLUJUHTE-SNVBAGLBSA-N +CH$LINK: ChemOnt CHEMONTID:0000756; Organic compounds; Organoheterocyclic compounds; Imidazothiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096067.txt b/BAFG/MSBNK-BAFG-CSL2311096067.txt index 72b5be7e94d..339b69f02f9 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096067.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096067.txt @@ -15,6 +15,7 @@ CH$SMILES: c1ccc(cc1)[C@H]2CN3CCSC3=N2 CH$IUPAC: InChI=1S/C11H12N2S/c1-2-4-9(5-3-1)10-8-13-6-7-14-11(13)12-10/h1-5,10H,6-8H2/t10-/m1/s1 CH$LINK: CAS 16595-80-5 CH$LINK: INCHIKEY HLFSDGLLUJUHTE-SNVBAGLBSA-N +CH$LINK: ChemOnt CHEMONTID:0000756; Organic compounds; Organoheterocyclic compounds; Imidazothiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096068.txt b/BAFG/MSBNK-BAFG-CSL2311096068.txt index b2d318085c3..404ea4eeb67 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096068.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096068.txt @@ -15,6 +15,7 @@ CH$SMILES: c1ccc(cc1)[C@H]2CN3CCSC3=N2 CH$IUPAC: InChI=1S/C11H12N2S/c1-2-4-9(5-3-1)10-8-13-6-7-14-11(13)12-10/h1-5,10H,6-8H2/t10-/m1/s1 CH$LINK: CAS 16595-80-5 CH$LINK: INCHIKEY HLFSDGLLUJUHTE-SNVBAGLBSA-N +CH$LINK: ChemOnt CHEMONTID:0000756; Organic compounds; Organoheterocyclic compounds; Imidazothiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096069.txt b/BAFG/MSBNK-BAFG-CSL2311096069.txt index 250a79088a2..ccb56159487 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096069.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096069.txt @@ -15,6 +15,7 @@ CH$SMILES: c1ccc(cc1)[C@H]2CN3CCSC3=N2 CH$IUPAC: InChI=1S/C11H12N2S/c1-2-4-9(5-3-1)10-8-13-6-7-14-11(13)12-10/h1-5,10H,6-8H2/t10-/m1/s1 CH$LINK: CAS 16595-80-5 CH$LINK: INCHIKEY HLFSDGLLUJUHTE-SNVBAGLBSA-N +CH$LINK: ChemOnt CHEMONTID:0000756; Organic compounds; Organoheterocyclic compounds; Imidazothiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109607.txt b/BAFG/MSBNK-BAFG-CSL231109607.txt index 296bd5c7c6b..f2bfd816bcf 100644 --- a/BAFG/MSBNK-BAFG-CSL231109607.txt +++ b/BAFG/MSBNK-BAFG-CSL231109607.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC[n+]1ccccc1 CH$IUPAC: InChI=1S/C9H14N/c1-2-3-7-10-8-5-4-6-9-10/h4-6,8-9H,2-3,7H2,1H3/q+1 CH$LINK: CAS 45806-95-9 CH$LINK: INCHIKEY REACWASHYHDPSQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001764; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridinium derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096070.txt b/BAFG/MSBNK-BAFG-CSL2311096070.txt index 408aa79a7eb..b5940051902 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096070.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096070.txt @@ -15,6 +15,7 @@ CH$SMILES: c1ccc(cc1)[C@H]2CN3CCSC3=N2 CH$IUPAC: InChI=1S/C11H12N2S/c1-2-4-9(5-3-1)10-8-13-6-7-14-11(13)12-10/h1-5,10H,6-8H2/t10-/m1/s1 CH$LINK: CAS 16595-80-5 CH$LINK: INCHIKEY HLFSDGLLUJUHTE-SNVBAGLBSA-N +CH$LINK: ChemOnt CHEMONTID:0000756; Organic compounds; Organoheterocyclic compounds; Imidazothiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096071.txt b/BAFG/MSBNK-BAFG-CSL2311096071.txt index 50103d34e9a..314c9b849c3 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096071.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096071.txt @@ -15,6 +15,7 @@ CH$SMILES: c1ccc(cc1)[C@H]2CN3CCSC3=N2 CH$IUPAC: InChI=1S/C11H12N2S/c1-2-4-9(5-3-1)10-8-13-6-7-14-11(13)12-10/h1-5,10H,6-8H2/t10-/m1/s1 CH$LINK: CAS 16595-80-5 CH$LINK: INCHIKEY HLFSDGLLUJUHTE-SNVBAGLBSA-N +CH$LINK: ChemOnt CHEMONTID:0000756; Organic compounds; Organoheterocyclic compounds; Imidazothiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096072.txt b/BAFG/MSBNK-BAFG-CSL2311096072.txt index 3f59503c7e9..2cce275cd54 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096072.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096072.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)N=NC=C1C=[N+]([O-])c2ccccc2N1O CH$IUPAC: InChI=1S/C11H10N4O4/c1-19-11(16)13-12-6-8-7-14(17)9-4-2-3-5-10(9)15(8)18/h2-7,18H,1H3 CH$LINK: CAS 6804-07-5 CH$LINK: INCHIKEY BPMVRAQIQQEBLN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004789; Organic compounds; Organoheterocyclic compounds; Diazanaphthalenes; Benzodiazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096073.txt b/BAFG/MSBNK-BAFG-CSL2311096073.txt index ecda77be8c7..0387108196d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096073.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096073.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)N=NC=C1C=[N+]([O-])c2ccccc2N1O CH$IUPAC: InChI=1S/C11H10N4O4/c1-19-11(16)13-12-6-8-7-14(17)9-4-2-3-5-10(9)15(8)18/h2-7,18H,1H3 CH$LINK: CAS 6804-07-5 CH$LINK: INCHIKEY BPMVRAQIQQEBLN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004789; Organic compounds; Organoheterocyclic compounds; Diazanaphthalenes; Benzodiazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096074.txt b/BAFG/MSBNK-BAFG-CSL2311096074.txt index 347ccb9c1be..5e5de8ad5e5 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096074.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096074.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)N=NC=C1C=[N+]([O-])c2ccccc2N1O CH$IUPAC: InChI=1S/C11H10N4O4/c1-19-11(16)13-12-6-8-7-14(17)9-4-2-3-5-10(9)15(8)18/h2-7,18H,1H3 CH$LINK: CAS 6804-07-5 CH$LINK: INCHIKEY BPMVRAQIQQEBLN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004789; Organic compounds; Organoheterocyclic compounds; Diazanaphthalenes; Benzodiazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096075.txt b/BAFG/MSBNK-BAFG-CSL2311096075.txt index 1c79e07aeaa..16389bbfe9c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096075.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096075.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)N=NC=C1C=[N+]([O-])c2ccccc2N1O CH$IUPAC: InChI=1S/C11H10N4O4/c1-19-11(16)13-12-6-8-7-14(17)9-4-2-3-5-10(9)15(8)18/h2-7,18H,1H3 CH$LINK: CAS 6804-07-5 CH$LINK: INCHIKEY BPMVRAQIQQEBLN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004789; Organic compounds; Organoheterocyclic compounds; Diazanaphthalenes; Benzodiazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096076.txt b/BAFG/MSBNK-BAFG-CSL2311096076.txt index 7fe9756fd42..9bfa5123e5a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096076.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096076.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)N=NC=C1C=[N+]([O-])c2ccccc2N1O CH$IUPAC: InChI=1S/C11H10N4O4/c1-19-11(16)13-12-6-8-7-14(17)9-4-2-3-5-10(9)15(8)18/h2-7,18H,1H3 CH$LINK: CAS 6804-07-5 CH$LINK: INCHIKEY BPMVRAQIQQEBLN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004789; Organic compounds; Organoheterocyclic compounds; Diazanaphthalenes; Benzodiazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096077.txt b/BAFG/MSBNK-BAFG-CSL2311096077.txt index baabbeed8f8..5578356fe53 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096077.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096077.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)N=NC=C1C=[N+]([O-])c2ccccc2N1O CH$IUPAC: InChI=1S/C11H10N4O4/c1-19-11(16)13-12-6-8-7-14(17)9-4-2-3-5-10(9)15(8)18/h2-7,18H,1H3 CH$LINK: CAS 6804-07-5 CH$LINK: INCHIKEY BPMVRAQIQQEBLN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004789; Organic compounds; Organoheterocyclic compounds; Diazanaphthalenes; Benzodiazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096078.txt b/BAFG/MSBNK-BAFG-CSL2311096078.txt index 496ccd17c66..b597d5b12e0 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096078.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096078.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)N=NC=C1C=[N+]([O-])c2ccccc2N1O CH$IUPAC: InChI=1S/C11H10N4O4/c1-19-11(16)13-12-6-8-7-14(17)9-4-2-3-5-10(9)15(8)18/h2-7,18H,1H3 CH$LINK: CAS 6804-07-5 CH$LINK: INCHIKEY BPMVRAQIQQEBLN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004789; Organic compounds; Organoheterocyclic compounds; Diazanaphthalenes; Benzodiazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096079.txt b/BAFG/MSBNK-BAFG-CSL2311096079.txt index 48e3f95c56a..dff806760ef 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096079.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096079.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)N=NC=C1C=[N+]([O-])c2ccccc2N1O CH$IUPAC: InChI=1S/C11H10N4O4/c1-19-11(16)13-12-6-8-7-14(17)9-4-2-3-5-10(9)15(8)18/h2-7,18H,1H3 CH$LINK: CAS 6804-07-5 CH$LINK: INCHIKEY BPMVRAQIQQEBLN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004789; Organic compounds; Organoheterocyclic compounds; Diazanaphthalenes; Benzodiazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109608.txt b/BAFG/MSBNK-BAFG-CSL231109608.txt index fe2ee01e055..e5f75d8d66a 100644 --- a/BAFG/MSBNK-BAFG-CSL231109608.txt +++ b/BAFG/MSBNK-BAFG-CSL231109608.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC[n+]1ccccc1 CH$IUPAC: InChI=1S/C9H14N/c1-2-3-7-10-8-5-4-6-9-10/h4-6,8-9H,2-3,7H2,1H3/q+1 CH$LINK: CAS 45806-95-9 CH$LINK: INCHIKEY REACWASHYHDPSQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001764; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridinium derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096080.txt b/BAFG/MSBNK-BAFG-CSL2311096080.txt index dd3865783fc..f8bb3576d8e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096080.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096080.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)N=NC=C1C=[N+]([O-])c2ccccc2N1O CH$IUPAC: InChI=1S/C11H10N4O4/c1-19-11(16)13-12-6-8-7-14(17)9-4-2-3-5-10(9)15(8)18/h2-7,18H,1H3 CH$LINK: CAS 6804-07-5 CH$LINK: INCHIKEY BPMVRAQIQQEBLN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004789; Organic compounds; Organoheterocyclic compounds; Diazanaphthalenes; Benzodiazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096081.txt b/BAFG/MSBNK-BAFG-CSL2311096081.txt index 0a10eeadad3..f0d74079517 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096081.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096081.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)N=NC=C1C=[N+]([O-])c2ccccc2N1O CH$IUPAC: InChI=1S/C11H10N4O4/c1-19-11(16)13-12-6-8-7-14(17)9-4-2-3-5-10(9)15(8)18/h2-7,18H,1H3 CH$LINK: CAS 6804-07-5 CH$LINK: INCHIKEY BPMVRAQIQQEBLN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004789; Organic compounds; Organoheterocyclic compounds; Diazanaphthalenes; Benzodiazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096082.txt b/BAFG/MSBNK-BAFG-CSL2311096082.txt index 04090c0064f..e355ffe44d2 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096082.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096082.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)N=NC=C1C=[N+]([O-])c2ccccc2N1O CH$IUPAC: InChI=1S/C11H10N4O4/c1-19-11(16)13-12-6-8-7-14(17)9-4-2-3-5-10(9)15(8)18/h2-7,18H,1H3 CH$LINK: CAS 6804-07-5 CH$LINK: INCHIKEY BPMVRAQIQQEBLN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004789; Organic compounds; Organoheterocyclic compounds; Diazanaphthalenes; Benzodiazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096083.txt b/BAFG/MSBNK-BAFG-CSL2311096083.txt index c106bd7aae1..ff5f54b1fc8 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096083.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096083.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)N=NC=C1C=[N+]([O-])c2ccccc2N1O CH$IUPAC: InChI=1S/C11H10N4O4/c1-19-11(16)13-12-6-8-7-14(17)9-4-2-3-5-10(9)15(8)18/h2-7,18H,1H3 CH$LINK: CAS 6804-07-5 CH$LINK: INCHIKEY BPMVRAQIQQEBLN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004789; Organic compounds; Organoheterocyclic compounds; Diazanaphthalenes; Benzodiazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096084.txt b/BAFG/MSBNK-BAFG-CSL2311096084.txt index 50624ad3e8f..4fd127efff7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096084.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096084.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)N=NC=C1C=[N+]([O-])c2ccccc2N1O CH$IUPAC: InChI=1S/C11H10N4O4/c1-19-11(16)13-12-6-8-7-14(17)9-4-2-3-5-10(9)15(8)18/h2-7,18H,1H3 CH$LINK: CAS 6804-07-5 CH$LINK: INCHIKEY BPMVRAQIQQEBLN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004789; Organic compounds; Organoheterocyclic compounds; Diazanaphthalenes; Benzodiazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096085.txt b/BAFG/MSBNK-BAFG-CSL2311096085.txt index cd79e22ecef..f8aa4677dff 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096085.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096085.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)N=NC=C1C=[N+]([O-])c2ccccc2N1O CH$IUPAC: InChI=1S/C11H10N4O4/c1-19-11(16)13-12-6-8-7-14(17)9-4-2-3-5-10(9)15(8)18/h2-7,18H,1H3 CH$LINK: CAS 6804-07-5 CH$LINK: INCHIKEY BPMVRAQIQQEBLN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004789; Organic compounds; Organoheterocyclic compounds; Diazanaphthalenes; Benzodiazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096086.txt b/BAFG/MSBNK-BAFG-CSL2311096086.txt index 396be548dfe..389534c4b32 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096086.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096086.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)N=NC=C1C=[N+]([O-])c2ccccc2N1O CH$IUPAC: InChI=1S/C11H10N4O4/c1-19-11(16)13-12-6-8-7-14(17)9-4-2-3-5-10(9)15(8)18/h2-7,18H,1H3 CH$LINK: CAS 6804-07-5 CH$LINK: INCHIKEY BPMVRAQIQQEBLN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004789; Organic compounds; Organoheterocyclic compounds; Diazanaphthalenes; Benzodiazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096087.txt b/BAFG/MSBNK-BAFG-CSL2311096087.txt index 5bce6a14fb3..b2073409abf 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096087.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096087.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)N=NC=C1C=[N+]([O-])c2ccccc2N1O CH$IUPAC: InChI=1S/C11H10N4O4/c1-19-11(16)13-12-6-8-7-14(17)9-4-2-3-5-10(9)15(8)18/h2-7,18H,1H3 CH$LINK: CAS 6804-07-5 CH$LINK: INCHIKEY BPMVRAQIQQEBLN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004789; Organic compounds; Organoheterocyclic compounds; Diazanaphthalenes; Benzodiazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096088.txt b/BAFG/MSBNK-BAFG-CSL2311096088.txt index 6790f94087f..d6d9792307b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096088.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096088.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(P(C(C)(C)C)=O)C CH$IUPAC: InChI=1S/C8H19OP/c1-7(2,3)10(9)8(4,5)6/h10H,1-6H3 CH$LINK: CAS 684-19-5 CH$LINK: INCHIKEY RYLNFGJYRKJXQE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001309; Organic compounds; Organophosphorus compounds; Organic phosphines and derivatives; Organophosphine oxides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096089.txt b/BAFG/MSBNK-BAFG-CSL2311096089.txt index ecc40e27e86..16892ef09ce 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096089.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096089.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(P(C(C)(C)C)=O)C CH$IUPAC: InChI=1S/C8H19OP/c1-7(2,3)10(9)8(4,5)6/h10H,1-6H3 CH$LINK: CAS 684-19-5 CH$LINK: INCHIKEY RYLNFGJYRKJXQE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001309; Organic compounds; Organophosphorus compounds; Organic phosphines and derivatives; Organophosphine oxides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109609.txt b/BAFG/MSBNK-BAFG-CSL231109609.txt index 7bc103e1c9f..59093df330a 100644 --- a/BAFG/MSBNK-BAFG-CSL231109609.txt +++ b/BAFG/MSBNK-BAFG-CSL231109609.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCCCC[N+](C)(C)CC CH$IUPAC: InChI=1S/C20H44N/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(3,4)6-2/h5-20H2,1-4H3/q+1 CH$LINK: CAS 10328-33-3 CH$LINK: INCHIKEY VCAVAURZPNANDQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096090.txt b/BAFG/MSBNK-BAFG-CSL2311096090.txt index 9da456e444d..dbf87514498 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096090.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096090.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(P(C(C)(C)C)=O)C CH$IUPAC: InChI=1S/C8H19OP/c1-7(2,3)10(9)8(4,5)6/h10H,1-6H3 CH$LINK: CAS 684-19-5 CH$LINK: INCHIKEY RYLNFGJYRKJXQE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001309; Organic compounds; Organophosphorus compounds; Organic phosphines and derivatives; Organophosphine oxides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096091.txt b/BAFG/MSBNK-BAFG-CSL2311096091.txt index dd7c3243878..aefd8032312 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096091.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096091.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(P(C(C)(C)C)=O)C CH$IUPAC: InChI=1S/C8H19OP/c1-7(2,3)10(9)8(4,5)6/h10H,1-6H3 CH$LINK: CAS 684-19-5 CH$LINK: INCHIKEY RYLNFGJYRKJXQE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001309; Organic compounds; Organophosphorus compounds; Organic phosphines and derivatives; Organophosphine oxides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096092.txt b/BAFG/MSBNK-BAFG-CSL2311096092.txt index f64bf28d9a8..dea6167b513 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096092.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096092.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(P(C(C)(C)C)=O)C CH$IUPAC: InChI=1S/C8H19OP/c1-7(2,3)10(9)8(4,5)6/h10H,1-6H3 CH$LINK: CAS 684-19-5 CH$LINK: INCHIKEY RYLNFGJYRKJXQE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001309; Organic compounds; Organophosphorus compounds; Organic phosphines and derivatives; Organophosphine oxides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096093.txt b/BAFG/MSBNK-BAFG-CSL2311096093.txt index 6610169eaed..756d605f266 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096093.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096093.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(P(C(C)(C)C)=O)C CH$IUPAC: InChI=1S/C8H19OP/c1-7(2,3)10(9)8(4,5)6/h10H,1-6H3 CH$LINK: CAS 684-19-5 CH$LINK: INCHIKEY RYLNFGJYRKJXQE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001309; Organic compounds; Organophosphorus compounds; Organic phosphines and derivatives; Organophosphine oxides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096094.txt b/BAFG/MSBNK-BAFG-CSL2311096094.txt index a72a37fe2ca..f5b79d9a2de 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096094.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096094.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(P(C(C)(C)C)=O)C CH$IUPAC: InChI=1S/C8H19OP/c1-7(2,3)10(9)8(4,5)6/h10H,1-6H3 CH$LINK: CAS 684-19-5 CH$LINK: INCHIKEY RYLNFGJYRKJXQE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001309; Organic compounds; Organophosphorus compounds; Organic phosphines and derivatives; Organophosphine oxides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096095.txt b/BAFG/MSBNK-BAFG-CSL2311096095.txt index 8d37bce5cf6..dc5ede763d4 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096095.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096095.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(P(C(C)(C)C)=O)C CH$IUPAC: InChI=1S/C8H19OP/c1-7(2,3)10(9)8(4,5)6/h10H,1-6H3 CH$LINK: CAS 684-19-5 CH$LINK: INCHIKEY RYLNFGJYRKJXQE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001309; Organic compounds; Organophosphorus compounds; Organic phosphines and derivatives; Organophosphine oxides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096096.txt b/BAFG/MSBNK-BAFG-CSL2311096096.txt index 1270b0a5914..bccbadd1903 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096096.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096096.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(P(C(C)(C)C)=O)C CH$IUPAC: InChI=1S/C8H19OP/c1-7(2,3)10(9)8(4,5)6/h10H,1-6H3 CH$LINK: CAS 684-19-5 CH$LINK: INCHIKEY RYLNFGJYRKJXQE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001309; Organic compounds; Organophosphorus compounds; Organic phosphines and derivatives; Organophosphine oxides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096097.txt b/BAFG/MSBNK-BAFG-CSL2311096097.txt index 7110684fec3..f1b247641bf 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096097.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096097.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(P(C(C)(C)C)=O)C CH$IUPAC: InChI=1S/C8H19OP/c1-7(2,3)10(9)8(4,5)6/h10H,1-6H3 CH$LINK: CAS 684-19-5 CH$LINK: INCHIKEY RYLNFGJYRKJXQE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001309; Organic compounds; Organophosphorus compounds; Organic phosphines and derivatives; Organophosphine oxides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096098.txt b/BAFG/MSBNK-BAFG-CSL2311096098.txt index 56d7486da9d..529240224fe 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096098.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096098.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(P(C(C)(C)C)=O)C CH$IUPAC: InChI=1S/C8H19OP/c1-7(2,3)10(9)8(4,5)6/h10H,1-6H3 CH$LINK: CAS 684-19-5 CH$LINK: INCHIKEY RYLNFGJYRKJXQE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001309; Organic compounds; Organophosphorus compounds; Organic phosphines and derivatives; Organophosphine oxides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096099.txt b/BAFG/MSBNK-BAFG-CSL2311096099.txt index 6e9a032c3dd..b25219dde26 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096099.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096099.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(P(C(C)(C)C)=O)C CH$IUPAC: InChI=1S/C8H19OP/c1-7(2,3)10(9)8(4,5)6/h10H,1-6H3 CH$LINK: CAS 684-19-5 CH$LINK: INCHIKEY RYLNFGJYRKJXQE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001309; Organic compounds; Organophosphorus compounds; Organic phosphines and derivatives; Organophosphine oxides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23110961.txt b/BAFG/MSBNK-BAFG-CSL23110961.txt index b348dddf6f5..bb359dac1d9 100644 --- a/BAFG/MSBNK-BAFG-CSL23110961.txt +++ b/BAFG/MSBNK-BAFG-CSL23110961.txt @@ -13,6 +13,7 @@ CH$EXACT_MASS: 254.1903 CH$SMILES: CC(c1ccccc1)C(c2ccccc2)[N+](C)(C)C CH$IUPAC: InChI=1S/C18H24N/c1-15(16-11-7-5-8-12-16)18(19(2,3)4)17-13-9-6-10-14-17/h5-15,18H,1-4H3/q+1 CH$LINK: INCHIKEY UAMJPHUIMPFLOK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000253; Organic compounds; Phenylpropanoids and polyketides; Stilbenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109610.txt b/BAFG/MSBNK-BAFG-CSL231109610.txt index 9d9e1714ae5..945c4a3726f 100644 --- a/BAFG/MSBNK-BAFG-CSL231109610.txt +++ b/BAFG/MSBNK-BAFG-CSL231109610.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCCCC[N+](C)(C)CC CH$IUPAC: InChI=1S/C20H44N/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(3,4)6-2/h5-20H2,1-4H3/q+1 CH$LINK: CAS 10328-33-3 CH$LINK: INCHIKEY VCAVAURZPNANDQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096100.txt b/BAFG/MSBNK-BAFG-CSL2311096100.txt index d0c22b80aab..7ef1b168f3e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096100.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096100.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(P(C(C)(C)C)=O)C CH$IUPAC: InChI=1S/C8H19OP/c1-7(2,3)10(9)8(4,5)6/h10H,1-6H3 CH$LINK: CAS 684-19-5 CH$LINK: INCHIKEY RYLNFGJYRKJXQE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001309; Organic compounds; Organophosphorus compounds; Organic phosphines and derivatives; Organophosphine oxides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096101.txt b/BAFG/MSBNK-BAFG-CSL2311096101.txt index 7a35a98b8ff..f713c5a647d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096101.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096101.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(P(C(C)(C)C)=O)C CH$IUPAC: InChI=1S/C8H19OP/c1-7(2,3)10(9)8(4,5)6/h10H,1-6H3 CH$LINK: CAS 684-19-5 CH$LINK: INCHIKEY RYLNFGJYRKJXQE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001309; Organic compounds; Organophosphorus compounds; Organic phosphines and derivatives; Organophosphine oxides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096102.txt b/BAFG/MSBNK-BAFG-CSL2311096102.txt index b34f294ca38..0c14ffbaa7f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096102.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096102.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(P(C(C)(C)C)=O)C CH$IUPAC: InChI=1S/C8H19OP/c1-7(2,3)10(9)8(4,5)6/h10H,1-6H3 CH$LINK: CAS 684-19-5 CH$LINK: INCHIKEY RYLNFGJYRKJXQE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001309; Organic compounds; Organophosphorus compounds; Organic phosphines and derivatives; Organophosphine oxides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096103.txt b/BAFG/MSBNK-BAFG-CSL2311096103.txt index 94abc775af1..68f764376ce 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096103.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096103.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(P(C(C)(C)C)=O)C CH$IUPAC: InChI=1S/C8H19OP/c1-7(2,3)10(9)8(4,5)6/h10H,1-6H3 CH$LINK: CAS 684-19-5 CH$LINK: INCHIKEY RYLNFGJYRKJXQE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001309; Organic compounds; Organophosphorus compounds; Organic phosphines and derivatives; Organophosphine oxides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096104.txt b/BAFG/MSBNK-BAFG-CSL2311096104.txt index 715fed14701..1ce7d7af7f0 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096104.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096104.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC(=O)Nc1ccc(OCC(O)CNC(C)C)c(c1)C(C)=O CH$IUPAC: InChI=1S/C18H28N2O4/c1-5-6-18(23)20-14-7-8-17(16(9-14)13(4)21)24-11-15(22)10-19-12(2)3/h7-9,12,15,19,22H,5-6,10-11H2,1-4H3,(H,20,23) CH$LINK: CAS 37517-30-9 CH$LINK: INCHIKEY GOEMGAFJFRBGGG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096105.txt b/BAFG/MSBNK-BAFG-CSL2311096105.txt index 2324d7d7caa..48bbb411bab 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096105.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096105.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC(=O)Nc1ccc(OCC(O)CNC(C)C)c(c1)C(C)=O CH$IUPAC: InChI=1S/C18H28N2O4/c1-5-6-18(23)20-14-7-8-17(16(9-14)13(4)21)24-11-15(22)10-19-12(2)3/h7-9,12,15,19,22H,5-6,10-11H2,1-4H3,(H,20,23) CH$LINK: CAS 37517-30-9 CH$LINK: INCHIKEY GOEMGAFJFRBGGG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096106.txt b/BAFG/MSBNK-BAFG-CSL2311096106.txt index a2ef90dfa61..bda51d11549 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096106.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096106.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC(=O)Nc1ccc(OCC(O)CNC(C)C)c(c1)C(C)=O CH$IUPAC: InChI=1S/C18H28N2O4/c1-5-6-18(23)20-14-7-8-17(16(9-14)13(4)21)24-11-15(22)10-19-12(2)3/h7-9,12,15,19,22H,5-6,10-11H2,1-4H3,(H,20,23) CH$LINK: CAS 37517-30-9 CH$LINK: INCHIKEY GOEMGAFJFRBGGG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096107.txt b/BAFG/MSBNK-BAFG-CSL2311096107.txt index 2a8fe648d03..d50cf5069e3 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096107.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096107.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC(=O)Nc1ccc(OCC(O)CNC(C)C)c(c1)C(C)=O CH$IUPAC: InChI=1S/C18H28N2O4/c1-5-6-18(23)20-14-7-8-17(16(9-14)13(4)21)24-11-15(22)10-19-12(2)3/h7-9,12,15,19,22H,5-6,10-11H2,1-4H3,(H,20,23) CH$LINK: CAS 37517-30-9 CH$LINK: INCHIKEY GOEMGAFJFRBGGG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096108.txt b/BAFG/MSBNK-BAFG-CSL2311096108.txt index b7bfdf3fca8..6f6ba2da036 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096108.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096108.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC(=O)Nc1ccc(OCC(O)CNC(C)C)c(c1)C(C)=O CH$IUPAC: InChI=1S/C18H28N2O4/c1-5-6-18(23)20-14-7-8-17(16(9-14)13(4)21)24-11-15(22)10-19-12(2)3/h7-9,12,15,19,22H,5-6,10-11H2,1-4H3,(H,20,23) CH$LINK: CAS 37517-30-9 CH$LINK: INCHIKEY GOEMGAFJFRBGGG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096109.txt b/BAFG/MSBNK-BAFG-CSL2311096109.txt index faa7768d096..17e49268046 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096109.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096109.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC(=O)Nc1ccc(OCC(O)CNC(C)C)c(c1)C(C)=O CH$IUPAC: InChI=1S/C18H28N2O4/c1-5-6-18(23)20-14-7-8-17(16(9-14)13(4)21)24-11-15(22)10-19-12(2)3/h7-9,12,15,19,22H,5-6,10-11H2,1-4H3,(H,20,23) CH$LINK: CAS 37517-30-9 CH$LINK: INCHIKEY GOEMGAFJFRBGGG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109611.txt b/BAFG/MSBNK-BAFG-CSL231109611.txt index 584a7c0da33..1d5350033f6 100644 --- a/BAFG/MSBNK-BAFG-CSL231109611.txt +++ b/BAFG/MSBNK-BAFG-CSL231109611.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCCCC[N+](C)(C)CC CH$IUPAC: InChI=1S/C20H44N/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(3,4)6-2/h5-20H2,1-4H3/q+1 CH$LINK: CAS 10328-33-3 CH$LINK: INCHIKEY VCAVAURZPNANDQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096110.txt b/BAFG/MSBNK-BAFG-CSL2311096110.txt index 23ad2fabeb5..c222959e93c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096110.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096110.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC(=O)Nc1ccc(OCC(O)CNC(C)C)c(c1)C(C)=O CH$IUPAC: InChI=1S/C18H28N2O4/c1-5-6-18(23)20-14-7-8-17(16(9-14)13(4)21)24-11-15(22)10-19-12(2)3/h7-9,12,15,19,22H,5-6,10-11H2,1-4H3,(H,20,23) CH$LINK: CAS 37517-30-9 CH$LINK: INCHIKEY GOEMGAFJFRBGGG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096111.txt b/BAFG/MSBNK-BAFG-CSL2311096111.txt index 14b9d89266e..ed539404da4 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096111.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096111.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC(=O)Nc1ccc(OCC(O)CNC(C)C)c(c1)C(C)=O CH$IUPAC: InChI=1S/C18H28N2O4/c1-5-6-18(23)20-14-7-8-17(16(9-14)13(4)21)24-11-15(22)10-19-12(2)3/h7-9,12,15,19,22H,5-6,10-11H2,1-4H3,(H,20,23) CH$LINK: CAS 37517-30-9 CH$LINK: INCHIKEY GOEMGAFJFRBGGG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096112.txt b/BAFG/MSBNK-BAFG-CSL2311096112.txt index 6476a4f2ef4..7daa445f702 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096112.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096112.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC(=O)Nc1ccc(OCC(O)CNC(C)C)c(c1)C(C)=O CH$IUPAC: InChI=1S/C18H28N2O4/c1-5-6-18(23)20-14-7-8-17(16(9-14)13(4)21)24-11-15(22)10-19-12(2)3/h7-9,12,15,19,22H,5-6,10-11H2,1-4H3,(H,20,23) CH$LINK: CAS 37517-30-9 CH$LINK: INCHIKEY GOEMGAFJFRBGGG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096113.txt b/BAFG/MSBNK-BAFG-CSL2311096113.txt index 51e30edd65e..da1a5848871 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096113.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096113.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC(=O)Nc1ccc(OCC(O)CNC(C)C)c(c1)C(C)=O CH$IUPAC: InChI=1S/C18H28N2O4/c1-5-6-18(23)20-14-7-8-17(16(9-14)13(4)21)24-11-15(22)10-19-12(2)3/h7-9,12,15,19,22H,5-6,10-11H2,1-4H3,(H,20,23) CH$LINK: CAS 37517-30-9 CH$LINK: INCHIKEY GOEMGAFJFRBGGG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096114.txt b/BAFG/MSBNK-BAFG-CSL2311096114.txt index 4b4b2485149..40bea42cb79 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096114.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096114.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC(=O)Nc1ccc(OCC(O)CNC(C)C)c(c1)C(C)=O CH$IUPAC: InChI=1S/C18H28N2O4/c1-5-6-18(23)20-14-7-8-17(16(9-14)13(4)21)24-11-15(22)10-19-12(2)3/h7-9,12,15,19,22H,5-6,10-11H2,1-4H3,(H,20,23) CH$LINK: CAS 37517-30-9 CH$LINK: INCHIKEY GOEMGAFJFRBGGG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096115.txt b/BAFG/MSBNK-BAFG-CSL2311096115.txt index 4229174f888..3ef557962b7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096115.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096115.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC(=O)Nc1ccc(OCC(O)CNC(C)C)c(c1)C(C)=O CH$IUPAC: InChI=1S/C18H28N2O4/c1-5-6-18(23)20-14-7-8-17(16(9-14)13(4)21)24-11-15(22)10-19-12(2)3/h7-9,12,15,19,22H,5-6,10-11H2,1-4H3,(H,20,23) CH$LINK: CAS 37517-30-9 CH$LINK: INCHIKEY GOEMGAFJFRBGGG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096116.txt b/BAFG/MSBNK-BAFG-CSL2311096116.txt index ef08a334d14..d3d8541f104 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096116.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096116.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC(=O)Nc1ccc(OCC(O)CNC(C)C)c(c1)C(C)=O CH$IUPAC: InChI=1S/C18H28N2O4/c1-5-6-18(23)20-14-7-8-17(16(9-14)13(4)21)24-11-15(22)10-19-12(2)3/h7-9,12,15,19,22H,5-6,10-11H2,1-4H3,(H,20,23) CH$LINK: CAS 37517-30-9 CH$LINK: INCHIKEY GOEMGAFJFRBGGG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096117.txt b/BAFG/MSBNK-BAFG-CSL2311096117.txt index 1cb5812ccb8..b333e5dd301 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096117.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096117.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC(=O)Nc1ccc(OCC(O)CNC(C)C)c(c1)C(C)=O CH$IUPAC: InChI=1S/C18H28N2O4/c1-5-6-18(23)20-14-7-8-17(16(9-14)13(4)21)24-11-15(22)10-19-12(2)3/h7-9,12,15,19,22H,5-6,10-11H2,1-4H3,(H,20,23) CH$LINK: CAS 37517-30-9 CH$LINK: INCHIKEY GOEMGAFJFRBGGG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096118.txt b/BAFG/MSBNK-BAFG-CSL2311096118.txt index 44f3446b1c3..58dd85a4de2 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096118.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096118.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC(=O)Nc1ccc(OCC(O)CNC(C)C)c(c1)C(C)=O CH$IUPAC: InChI=1S/C18H28N2O4/c1-5-6-18(23)20-14-7-8-17(16(9-14)13(4)21)24-11-15(22)10-19-12(2)3/h7-9,12,15,19,22H,5-6,10-11H2,1-4H3,(H,20,23) CH$LINK: CAS 37517-30-9 CH$LINK: INCHIKEY GOEMGAFJFRBGGG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096119.txt b/BAFG/MSBNK-BAFG-CSL2311096119.txt index 902300672ba..1e90976ab33 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096119.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096119.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC(=O)Nc1ccc(OCC(O)CNC(C)C)c(c1)C(C)=O CH$IUPAC: InChI=1S/C18H28N2O4/c1-5-6-18(23)20-14-7-8-17(16(9-14)13(4)21)24-11-15(22)10-19-12(2)3/h7-9,12,15,19,22H,5-6,10-11H2,1-4H3,(H,20,23) CH$LINK: CAS 37517-30-9 CH$LINK: INCHIKEY GOEMGAFJFRBGGG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109612.txt b/BAFG/MSBNK-BAFG-CSL231109612.txt index 107e7584396..1d8ea0d7036 100644 --- a/BAFG/MSBNK-BAFG-CSL231109612.txt +++ b/BAFG/MSBNK-BAFG-CSL231109612.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCCCC[N+](C)(C)CC CH$IUPAC: InChI=1S/C20H44N/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(3,4)6-2/h5-20H2,1-4H3/q+1 CH$LINK: CAS 10328-33-3 CH$LINK: INCHIKEY VCAVAURZPNANDQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096120.txt b/BAFG/MSBNK-BAFG-CSL2311096120.txt index 724a6cc1246..7210ad49d01 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096120.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096120.txt @@ -15,6 +15,7 @@ CH$SMILES: Clc1ccc(CN2CCSC2=NC#N)cn1 CH$IUPAC: InChI=1S/C10H9ClN4S/c11-9-2-1-8(5-13-9)6-15-3-4-16-10(15)14-7-12/h1-2,5H,3-4,6H2 CH$LINK: CAS 111988-49-9 CH$LINK: INCHIKEY HOKKPVIRMVDYPB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003970; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Halopyridines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096121.txt b/BAFG/MSBNK-BAFG-CSL2311096121.txt index ddf5a733e6e..ee0becda119 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096121.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096121.txt @@ -15,6 +15,7 @@ CH$SMILES: Clc1ccc(CN2CCSC2=NC#N)cn1 CH$IUPAC: InChI=1S/C10H9ClN4S/c11-9-2-1-8(5-13-9)6-15-3-4-16-10(15)14-7-12/h1-2,5H,3-4,6H2 CH$LINK: CAS 111988-49-9 CH$LINK: INCHIKEY HOKKPVIRMVDYPB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003970; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Halopyridines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096122.txt b/BAFG/MSBNK-BAFG-CSL2311096122.txt index c2df2f66c29..a0051607113 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096122.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096122.txt @@ -15,6 +15,7 @@ CH$SMILES: Clc1ccc(CN2CCSC2=NC#N)cn1 CH$IUPAC: InChI=1S/C10H9ClN4S/c11-9-2-1-8(5-13-9)6-15-3-4-16-10(15)14-7-12/h1-2,5H,3-4,6H2 CH$LINK: CAS 111988-49-9 CH$LINK: INCHIKEY HOKKPVIRMVDYPB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003970; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Halopyridines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096123.txt b/BAFG/MSBNK-BAFG-CSL2311096123.txt index 5f252af2ff4..ddb12979ad2 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096123.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096123.txt @@ -15,6 +15,7 @@ CH$SMILES: Clc1ccc(CN2CCSC2=NC#N)cn1 CH$IUPAC: InChI=1S/C10H9ClN4S/c11-9-2-1-8(5-13-9)6-15-3-4-16-10(15)14-7-12/h1-2,5H,3-4,6H2 CH$LINK: CAS 111988-49-9 CH$LINK: INCHIKEY HOKKPVIRMVDYPB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003970; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Halopyridines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096124.txt b/BAFG/MSBNK-BAFG-CSL2311096124.txt index d77129581d8..f881f6f5485 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096124.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096124.txt @@ -15,6 +15,7 @@ CH$SMILES: Clc1ccc(CN2CCSC2=NC#N)cn1 CH$IUPAC: InChI=1S/C10H9ClN4S/c11-9-2-1-8(5-13-9)6-15-3-4-16-10(15)14-7-12/h1-2,5H,3-4,6H2 CH$LINK: CAS 111988-49-9 CH$LINK: INCHIKEY HOKKPVIRMVDYPB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003970; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Halopyridines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096125.txt b/BAFG/MSBNK-BAFG-CSL2311096125.txt index 3d14c187ede..978471c5e48 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096125.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096125.txt @@ -15,6 +15,7 @@ CH$SMILES: Clc1ccc(CN2CCSC2=NC#N)cn1 CH$IUPAC: InChI=1S/C10H9ClN4S/c11-9-2-1-8(5-13-9)6-15-3-4-16-10(15)14-7-12/h1-2,5H,3-4,6H2 CH$LINK: CAS 111988-49-9 CH$LINK: INCHIKEY HOKKPVIRMVDYPB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003970; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Halopyridines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096126.txt b/BAFG/MSBNK-BAFG-CSL2311096126.txt index d2a73386b8e..f4963f4aa23 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096126.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096126.txt @@ -15,6 +15,7 @@ CH$SMILES: Clc1ccc(CN2CCSC2=NC#N)cn1 CH$IUPAC: InChI=1S/C10H9ClN4S/c11-9-2-1-8(5-13-9)6-15-3-4-16-10(15)14-7-12/h1-2,5H,3-4,6H2 CH$LINK: CAS 111988-49-9 CH$LINK: INCHIKEY HOKKPVIRMVDYPB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003970; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Halopyridines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096127.txt b/BAFG/MSBNK-BAFG-CSL2311096127.txt index 4f8da73fd50..421a661506c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096127.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096127.txt @@ -15,6 +15,7 @@ CH$SMILES: Clc1ccc(CN2CCSC2=NC#N)cn1 CH$IUPAC: InChI=1S/C10H9ClN4S/c11-9-2-1-8(5-13-9)6-15-3-4-16-10(15)14-7-12/h1-2,5H,3-4,6H2 CH$LINK: CAS 111988-49-9 CH$LINK: INCHIKEY HOKKPVIRMVDYPB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003970; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Halopyridines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096128.txt b/BAFG/MSBNK-BAFG-CSL2311096128.txt index 3f5a1ac9e1d..8ad2afe338c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096128.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096128.txt @@ -15,6 +15,7 @@ CH$SMILES: Clc1ccc(CN2CCSC2=NC#N)cn1 CH$IUPAC: InChI=1S/C10H9ClN4S/c11-9-2-1-8(5-13-9)6-15-3-4-16-10(15)14-7-12/h1-2,5H,3-4,6H2 CH$LINK: CAS 111988-49-9 CH$LINK: INCHIKEY HOKKPVIRMVDYPB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003970; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Halopyridines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096129.txt b/BAFG/MSBNK-BAFG-CSL2311096129.txt index ec01816135a..249d9cc7622 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096129.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096129.txt @@ -15,6 +15,7 @@ CH$SMILES: Clc1ccc(CN2CCSC2=NC#N)cn1 CH$IUPAC: InChI=1S/C10H9ClN4S/c11-9-2-1-8(5-13-9)6-15-3-4-16-10(15)14-7-12/h1-2,5H,3-4,6H2 CH$LINK: CAS 111988-49-9 CH$LINK: INCHIKEY HOKKPVIRMVDYPB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003970; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Halopyridines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109613.txt b/BAFG/MSBNK-BAFG-CSL231109613.txt index c0251c632d9..1c7bf2cf3c3 100644 --- a/BAFG/MSBNK-BAFG-CSL231109613.txt +++ b/BAFG/MSBNK-BAFG-CSL231109613.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCCCC[N+](C)(C)CC CH$IUPAC: InChI=1S/C20H44N/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(3,4)6-2/h5-20H2,1-4H3/q+1 CH$LINK: CAS 10328-33-3 CH$LINK: INCHIKEY VCAVAURZPNANDQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096130.txt b/BAFG/MSBNK-BAFG-CSL2311096130.txt index 4d08688834f..674df81a4bd 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096130.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096130.txt @@ -15,6 +15,7 @@ CH$SMILES: Clc1ccc(CN2CCSC2=NC#N)cn1 CH$IUPAC: InChI=1S/C10H9ClN4S/c11-9-2-1-8(5-13-9)6-15-3-4-16-10(15)14-7-12/h1-2,5H,3-4,6H2 CH$LINK: CAS 111988-49-9 CH$LINK: INCHIKEY HOKKPVIRMVDYPB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003970; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Halopyridines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096131.txt b/BAFG/MSBNK-BAFG-CSL2311096131.txt index cfb0a5bf269..55f8628c715 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096131.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096131.txt @@ -15,6 +15,7 @@ CH$SMILES: Clc1ccc(CN2CCSC2=NC#N)cn1 CH$IUPAC: InChI=1S/C10H9ClN4S/c11-9-2-1-8(5-13-9)6-15-3-4-16-10(15)14-7-12/h1-2,5H,3-4,6H2 CH$LINK: CAS 111988-49-9 CH$LINK: INCHIKEY HOKKPVIRMVDYPB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003970; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Halopyridines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096132.txt b/BAFG/MSBNK-BAFG-CSL2311096132.txt index 05eb1b6aa9a..11bb842da63 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096132.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096132.txt @@ -15,6 +15,7 @@ CH$SMILES: Clc1ccc(CN2CCSC2=NC#N)cn1 CH$IUPAC: InChI=1S/C10H9ClN4S/c11-9-2-1-8(5-13-9)6-15-3-4-16-10(15)14-7-12/h1-2,5H,3-4,6H2 CH$LINK: CAS 111988-49-9 CH$LINK: INCHIKEY HOKKPVIRMVDYPB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003970; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Halopyridines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096133.txt b/BAFG/MSBNK-BAFG-CSL2311096133.txt index 528deecb28f..b43755c6eb0 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096133.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096133.txt @@ -15,6 +15,7 @@ CH$SMILES: Clc1ccc(CN2CCSC2=NC#N)cn1 CH$IUPAC: InChI=1S/C10H9ClN4S/c11-9-2-1-8(5-13-9)6-15-3-4-16-10(15)14-7-12/h1-2,5H,3-4,6H2 CH$LINK: CAS 111988-49-9 CH$LINK: INCHIKEY HOKKPVIRMVDYPB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003970; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Halopyridines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096134.txt b/BAFG/MSBNK-BAFG-CSL2311096134.txt index dc116170b01..bfb672bbd64 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096134.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096134.txt @@ -15,6 +15,7 @@ CH$SMILES: Clc1ccc(CN2CCSC2=NC#N)cn1 CH$IUPAC: InChI=1S/C10H9ClN4S/c11-9-2-1-8(5-13-9)6-15-3-4-16-10(15)14-7-12/h1-2,5H,3-4,6H2 CH$LINK: CAS 111988-49-9 CH$LINK: INCHIKEY HOKKPVIRMVDYPB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003970; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Halopyridines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096135.txt b/BAFG/MSBNK-BAFG-CSL2311096135.txt index eab1a16b8ab..6742e45e6ea 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096135.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096135.txt @@ -15,6 +15,7 @@ CH$SMILES: Clc1ccc(CN2CCSC2=NC#N)cn1 CH$IUPAC: InChI=1S/C10H9ClN4S/c11-9-2-1-8(5-13-9)6-15-3-4-16-10(15)14-7-12/h1-2,5H,3-4,6H2 CH$LINK: CAS 111988-49-9 CH$LINK: INCHIKEY HOKKPVIRMVDYPB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003970; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Halopyridines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096136.txt b/BAFG/MSBNK-BAFG-CSL2311096136.txt index 4ffa8ee684a..ba56d76fe87 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096136.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096136.txt @@ -15,6 +15,7 @@ CH$SMILES: O=[P](c1ccccc1)(c2ccccc2)c3ccccc3 CH$IUPAC: InChI=1S/C18H15OP/c19-20(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H CH$LINK: CAS 791-28-6 CH$LINK: INCHIKEY FIQMHBFVRAXMOP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096137.txt b/BAFG/MSBNK-BAFG-CSL2311096137.txt index 366f2ce0a31..e619e6b2a75 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096137.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096137.txt @@ -15,6 +15,7 @@ CH$SMILES: O=[P](c1ccccc1)(c2ccccc2)c3ccccc3 CH$IUPAC: InChI=1S/C18H15OP/c19-20(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H CH$LINK: CAS 791-28-6 CH$LINK: INCHIKEY FIQMHBFVRAXMOP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096138.txt b/BAFG/MSBNK-BAFG-CSL2311096138.txt index a9a3155a8d1..0ccb34a7ec2 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096138.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096138.txt @@ -15,6 +15,7 @@ CH$SMILES: O=[P](c1ccccc1)(c2ccccc2)c3ccccc3 CH$IUPAC: InChI=1S/C18H15OP/c19-20(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H CH$LINK: CAS 791-28-6 CH$LINK: INCHIKEY FIQMHBFVRAXMOP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096139.txt b/BAFG/MSBNK-BAFG-CSL2311096139.txt index 3f3288e2b2c..628ad2450e6 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096139.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096139.txt @@ -15,6 +15,7 @@ CH$SMILES: O=[P](c1ccccc1)(c2ccccc2)c3ccccc3 CH$IUPAC: InChI=1S/C18H15OP/c19-20(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H CH$LINK: CAS 791-28-6 CH$LINK: INCHIKEY FIQMHBFVRAXMOP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109614.txt b/BAFG/MSBNK-BAFG-CSL231109614.txt index 8e1774074c1..e3a44a88698 100644 --- a/BAFG/MSBNK-BAFG-CSL231109614.txt +++ b/BAFG/MSBNK-BAFG-CSL231109614.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCCCC[N+](C)(C)CC CH$IUPAC: InChI=1S/C20H44N/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(3,4)6-2/h5-20H2,1-4H3/q+1 CH$LINK: CAS 10328-33-3 CH$LINK: INCHIKEY VCAVAURZPNANDQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096140.txt b/BAFG/MSBNK-BAFG-CSL2311096140.txt index 2d7ac225325..f45d579b9eb 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096140.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096140.txt @@ -15,6 +15,7 @@ CH$SMILES: O=[P](c1ccccc1)(c2ccccc2)c3ccccc3 CH$IUPAC: InChI=1S/C18H15OP/c19-20(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H CH$LINK: CAS 791-28-6 CH$LINK: INCHIKEY FIQMHBFVRAXMOP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096141.txt b/BAFG/MSBNK-BAFG-CSL2311096141.txt index ba959741a14..a7be785d519 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096141.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096141.txt @@ -15,6 +15,7 @@ CH$SMILES: O=[P](c1ccccc1)(c2ccccc2)c3ccccc3 CH$IUPAC: InChI=1S/C18H15OP/c19-20(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H CH$LINK: CAS 791-28-6 CH$LINK: INCHIKEY FIQMHBFVRAXMOP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096142.txt b/BAFG/MSBNK-BAFG-CSL2311096142.txt index b21bea42786..84cc5d5327e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096142.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096142.txt @@ -15,6 +15,7 @@ CH$SMILES: O=[P](c1ccccc1)(c2ccccc2)c3ccccc3 CH$IUPAC: InChI=1S/C18H15OP/c19-20(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H CH$LINK: CAS 791-28-6 CH$LINK: INCHIKEY FIQMHBFVRAXMOP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096143.txt b/BAFG/MSBNK-BAFG-CSL2311096143.txt index 1546c3714d0..77722c8c76e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096143.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096143.txt @@ -15,6 +15,7 @@ CH$SMILES: O=[P](c1ccccc1)(c2ccccc2)c3ccccc3 CH$IUPAC: InChI=1S/C18H15OP/c19-20(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H CH$LINK: CAS 791-28-6 CH$LINK: INCHIKEY FIQMHBFVRAXMOP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096144.txt b/BAFG/MSBNK-BAFG-CSL2311096144.txt index 854cad320ce..ba4c11a0466 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096144.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096144.txt @@ -15,6 +15,7 @@ CH$SMILES: O=[P](c1ccccc1)(c2ccccc2)c3ccccc3 CH$IUPAC: InChI=1S/C18H15OP/c19-20(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H CH$LINK: CAS 791-28-6 CH$LINK: INCHIKEY FIQMHBFVRAXMOP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096145.txt b/BAFG/MSBNK-BAFG-CSL2311096145.txt index 4c9daf32637..62833479091 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096145.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096145.txt @@ -15,6 +15,7 @@ CH$SMILES: O=[P](c1ccccc1)(c2ccccc2)c3ccccc3 CH$IUPAC: InChI=1S/C18H15OP/c19-20(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H CH$LINK: CAS 791-28-6 CH$LINK: INCHIKEY FIQMHBFVRAXMOP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096146.txt b/BAFG/MSBNK-BAFG-CSL2311096146.txt index 5e00608c8c3..6565a30771b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096146.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096146.txt @@ -15,6 +15,7 @@ CH$SMILES: O=[P](c1ccccc1)(c2ccccc2)c3ccccc3 CH$IUPAC: InChI=1S/C18H15OP/c19-20(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H CH$LINK: CAS 791-28-6 CH$LINK: INCHIKEY FIQMHBFVRAXMOP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096147.txt b/BAFG/MSBNK-BAFG-CSL2311096147.txt index 98612eb671f..7313d943711 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096147.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096147.txt @@ -15,6 +15,7 @@ CH$SMILES: O=[P](c1ccccc1)(c2ccccc2)c3ccccc3 CH$IUPAC: InChI=1S/C18H15OP/c19-20(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H CH$LINK: CAS 791-28-6 CH$LINK: INCHIKEY FIQMHBFVRAXMOP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096148.txt b/BAFG/MSBNK-BAFG-CSL2311096148.txt index 7113aa6d811..fef8742a8a3 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096148.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096148.txt @@ -15,6 +15,7 @@ CH$SMILES: O=[P](c1ccccc1)(c2ccccc2)c3ccccc3 CH$IUPAC: InChI=1S/C18H15OP/c19-20(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H CH$LINK: CAS 791-28-6 CH$LINK: INCHIKEY FIQMHBFVRAXMOP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096149.txt b/BAFG/MSBNK-BAFG-CSL2311096149.txt index 0a2c5223de6..456b8d08992 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096149.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096149.txt @@ -15,6 +15,7 @@ CH$SMILES: O=[P](c1ccccc1)(c2ccccc2)c3ccccc3 CH$IUPAC: InChI=1S/C18H15OP/c19-20(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H CH$LINK: CAS 791-28-6 CH$LINK: INCHIKEY FIQMHBFVRAXMOP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109615.txt b/BAFG/MSBNK-BAFG-CSL231109615.txt index e78ab890bed..92f8b46871d 100644 --- a/BAFG/MSBNK-BAFG-CSL231109615.txt +++ b/BAFG/MSBNK-BAFG-CSL231109615.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCCCC[N+](C)(C)CC CH$IUPAC: InChI=1S/C20H44N/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(3,4)6-2/h5-20H2,1-4H3/q+1 CH$LINK: CAS 10328-33-3 CH$LINK: INCHIKEY VCAVAURZPNANDQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096150.txt b/BAFG/MSBNK-BAFG-CSL2311096150.txt index 0c018c5f76f..d1912a69b19 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096150.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096150.txt @@ -15,6 +15,7 @@ CH$SMILES: O=[P](c1ccccc1)(c2ccccc2)c3ccccc3 CH$IUPAC: InChI=1S/C18H15OP/c19-20(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H CH$LINK: CAS 791-28-6 CH$LINK: INCHIKEY FIQMHBFVRAXMOP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096151.txt b/BAFG/MSBNK-BAFG-CSL2311096151.txt index 02caa2e4525..83fd15c502c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096151.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096151.txt @@ -15,6 +15,7 @@ CH$SMILES: O=[P](c1ccccc1)(c2ccccc2)c3ccccc3 CH$IUPAC: InChI=1S/C18H15OP/c19-20(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H CH$LINK: CAS 791-28-6 CH$LINK: INCHIKEY FIQMHBFVRAXMOP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096152.txt b/BAFG/MSBNK-BAFG-CSL2311096152.txt index 17755abd412..209bb9a4c4a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096152.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096152.txt @@ -15,6 +15,7 @@ CH$SMILES: COCC(O)c1ccc(OCC(O)CNC(C)C)cc1 CH$IUPAC: InChI=1S/C15H25NO4/c1-11(2)16-8-13(17)9-20-14-6-4-12(5-7-14)15(18)10-19-3/h4-7,11,13,15-18H,8-10H2,1-3H3 CH$LINK: CAS 56392-16-6 CH$LINK: INCHIKEY OFRYBPCSEMMZHR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002341; Organic compounds; Benzenoids; Phenol ethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096153.txt b/BAFG/MSBNK-BAFG-CSL2311096153.txt index a096ff8fbcc..889960e87f8 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096153.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096153.txt @@ -15,6 +15,7 @@ CH$SMILES: COCC(O)c1ccc(OCC(O)CNC(C)C)cc1 CH$IUPAC: InChI=1S/C15H25NO4/c1-11(2)16-8-13(17)9-20-14-6-4-12(5-7-14)15(18)10-19-3/h4-7,11,13,15-18H,8-10H2,1-3H3 CH$LINK: CAS 56392-16-6 CH$LINK: INCHIKEY OFRYBPCSEMMZHR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002341; Organic compounds; Benzenoids; Phenol ethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096154.txt b/BAFG/MSBNK-BAFG-CSL2311096154.txt index 77d30ff9890..d90068ae7b9 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096154.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096154.txt @@ -15,6 +15,7 @@ CH$SMILES: COCC(O)c1ccc(OCC(O)CNC(C)C)cc1 CH$IUPAC: InChI=1S/C15H25NO4/c1-11(2)16-8-13(17)9-20-14-6-4-12(5-7-14)15(18)10-19-3/h4-7,11,13,15-18H,8-10H2,1-3H3 CH$LINK: CAS 56392-16-6 CH$LINK: INCHIKEY OFRYBPCSEMMZHR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002341; Organic compounds; Benzenoids; Phenol ethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096155.txt b/BAFG/MSBNK-BAFG-CSL2311096155.txt index 321a2eb4d0c..f99373d83f9 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096155.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096155.txt @@ -15,6 +15,7 @@ CH$SMILES: COCC(O)c1ccc(OCC(O)CNC(C)C)cc1 CH$IUPAC: InChI=1S/C15H25NO4/c1-11(2)16-8-13(17)9-20-14-6-4-12(5-7-14)15(18)10-19-3/h4-7,11,13,15-18H,8-10H2,1-3H3 CH$LINK: CAS 56392-16-6 CH$LINK: INCHIKEY OFRYBPCSEMMZHR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002341; Organic compounds; Benzenoids; Phenol ethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096156.txt b/BAFG/MSBNK-BAFG-CSL2311096156.txt index 743fe9dea57..798c1fa7664 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096156.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096156.txt @@ -15,6 +15,7 @@ CH$SMILES: COCC(O)c1ccc(OCC(O)CNC(C)C)cc1 CH$IUPAC: InChI=1S/C15H25NO4/c1-11(2)16-8-13(17)9-20-14-6-4-12(5-7-14)15(18)10-19-3/h4-7,11,13,15-18H,8-10H2,1-3H3 CH$LINK: CAS 56392-16-6 CH$LINK: INCHIKEY OFRYBPCSEMMZHR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002341; Organic compounds; Benzenoids; Phenol ethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096157.txt b/BAFG/MSBNK-BAFG-CSL2311096157.txt index 95baca4af06..ca49a8e442e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096157.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096157.txt @@ -15,6 +15,7 @@ CH$SMILES: COCC(O)c1ccc(OCC(O)CNC(C)C)cc1 CH$IUPAC: InChI=1S/C15H25NO4/c1-11(2)16-8-13(17)9-20-14-6-4-12(5-7-14)15(18)10-19-3/h4-7,11,13,15-18H,8-10H2,1-3H3 CH$LINK: CAS 56392-16-6 CH$LINK: INCHIKEY OFRYBPCSEMMZHR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002341; Organic compounds; Benzenoids; Phenol ethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096158.txt b/BAFG/MSBNK-BAFG-CSL2311096158.txt index 72afe115758..255e2e43994 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096158.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096158.txt @@ -15,6 +15,7 @@ CH$SMILES: COCC(O)c1ccc(OCC(O)CNC(C)C)cc1 CH$IUPAC: InChI=1S/C15H25NO4/c1-11(2)16-8-13(17)9-20-14-6-4-12(5-7-14)15(18)10-19-3/h4-7,11,13,15-18H,8-10H2,1-3H3 CH$LINK: CAS 56392-16-6 CH$LINK: INCHIKEY OFRYBPCSEMMZHR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002341; Organic compounds; Benzenoids; Phenol ethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096159.txt b/BAFG/MSBNK-BAFG-CSL2311096159.txt index fd70047bc37..6da5d2cca8b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096159.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096159.txt @@ -15,6 +15,7 @@ CH$SMILES: COCC(O)c1ccc(OCC(O)CNC(C)C)cc1 CH$IUPAC: InChI=1S/C15H25NO4/c1-11(2)16-8-13(17)9-20-14-6-4-12(5-7-14)15(18)10-19-3/h4-7,11,13,15-18H,8-10H2,1-3H3 CH$LINK: CAS 56392-16-6 CH$LINK: INCHIKEY OFRYBPCSEMMZHR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002341; Organic compounds; Benzenoids; Phenol ethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109616.txt b/BAFG/MSBNK-BAFG-CSL231109616.txt index b04ed076edf..e4827505ef2 100644 --- a/BAFG/MSBNK-BAFG-CSL231109616.txt +++ b/BAFG/MSBNK-BAFG-CSL231109616.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCCCC[N+](C)(C)CC CH$IUPAC: InChI=1S/C20H44N/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(3,4)6-2/h5-20H2,1-4H3/q+1 CH$LINK: CAS 10328-33-3 CH$LINK: INCHIKEY VCAVAURZPNANDQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096160.txt b/BAFG/MSBNK-BAFG-CSL2311096160.txt index 83f6297142e..7af42174fe4 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096160.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096160.txt @@ -15,6 +15,7 @@ CH$SMILES: COCC(O)c1ccc(OCC(O)CNC(C)C)cc1 CH$IUPAC: InChI=1S/C15H25NO4/c1-11(2)16-8-13(17)9-20-14-6-4-12(5-7-14)15(18)10-19-3/h4-7,11,13,15-18H,8-10H2,1-3H3 CH$LINK: CAS 56392-16-6 CH$LINK: INCHIKEY OFRYBPCSEMMZHR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002341; Organic compounds; Benzenoids; Phenol ethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096161.txt b/BAFG/MSBNK-BAFG-CSL2311096161.txt index 1537d31b798..f7b2fcd03c8 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096161.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096161.txt @@ -15,6 +15,7 @@ CH$SMILES: COCC(O)c1ccc(OCC(O)CNC(C)C)cc1 CH$IUPAC: InChI=1S/C15H25NO4/c1-11(2)16-8-13(17)9-20-14-6-4-12(5-7-14)15(18)10-19-3/h4-7,11,13,15-18H,8-10H2,1-3H3 CH$LINK: CAS 56392-16-6 CH$LINK: INCHIKEY OFRYBPCSEMMZHR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002341; Organic compounds; Benzenoids; Phenol ethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096162.txt b/BAFG/MSBNK-BAFG-CSL2311096162.txt index f56f6574ac9..f7964a2ad1b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096162.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096162.txt @@ -15,6 +15,7 @@ CH$SMILES: COCC(O)c1ccc(OCC(O)CNC(C)C)cc1 CH$IUPAC: InChI=1S/C15H25NO4/c1-11(2)16-8-13(17)9-20-14-6-4-12(5-7-14)15(18)10-19-3/h4-7,11,13,15-18H,8-10H2,1-3H3 CH$LINK: CAS 56392-16-6 CH$LINK: INCHIKEY OFRYBPCSEMMZHR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002341; Organic compounds; Benzenoids; Phenol ethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096163.txt b/BAFG/MSBNK-BAFG-CSL2311096163.txt index 34649e19fb2..be9fc5784a2 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096163.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096163.txt @@ -15,6 +15,7 @@ CH$SMILES: COCC(O)c1ccc(OCC(O)CNC(C)C)cc1 CH$IUPAC: InChI=1S/C15H25NO4/c1-11(2)16-8-13(17)9-20-14-6-4-12(5-7-14)15(18)10-19-3/h4-7,11,13,15-18H,8-10H2,1-3H3 CH$LINK: CAS 56392-16-6 CH$LINK: INCHIKEY OFRYBPCSEMMZHR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002341; Organic compounds; Benzenoids; Phenol ethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096164.txt b/BAFG/MSBNK-BAFG-CSL2311096164.txt index 63b19a27240..706191e1606 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096164.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096164.txt @@ -15,6 +15,7 @@ CH$SMILES: COCC(O)c1ccc(OCC(O)CNC(C)C)cc1 CH$IUPAC: InChI=1S/C15H25NO4/c1-11(2)16-8-13(17)9-20-14-6-4-12(5-7-14)15(18)10-19-3/h4-7,11,13,15-18H,8-10H2,1-3H3 CH$LINK: CAS 56392-16-6 CH$LINK: INCHIKEY OFRYBPCSEMMZHR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002341; Organic compounds; Benzenoids; Phenol ethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096165.txt b/BAFG/MSBNK-BAFG-CSL2311096165.txt index 573cab3edf4..7fdc1803ae6 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096165.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096165.txt @@ -15,6 +15,7 @@ CH$SMILES: COCC(O)c1ccc(OCC(O)CNC(C)C)cc1 CH$IUPAC: InChI=1S/C15H25NO4/c1-11(2)16-8-13(17)9-20-14-6-4-12(5-7-14)15(18)10-19-3/h4-7,11,13,15-18H,8-10H2,1-3H3 CH$LINK: CAS 56392-16-6 CH$LINK: INCHIKEY OFRYBPCSEMMZHR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002341; Organic compounds; Benzenoids; Phenol ethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096166.txt b/BAFG/MSBNK-BAFG-CSL2311096166.txt index 2c186de50b3..37f15cbc67d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096166.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096166.txt @@ -15,6 +15,7 @@ CH$SMILES: COCC(O)c1ccc(OCC(O)CNC(C)C)cc1 CH$IUPAC: InChI=1S/C15H25NO4/c1-11(2)16-8-13(17)9-20-14-6-4-12(5-7-14)15(18)10-19-3/h4-7,11,13,15-18H,8-10H2,1-3H3 CH$LINK: CAS 56392-16-6 CH$LINK: INCHIKEY OFRYBPCSEMMZHR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002341; Organic compounds; Benzenoids; Phenol ethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096167.txt b/BAFG/MSBNK-BAFG-CSL2311096167.txt index a686982d503..4513c716908 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096167.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096167.txt @@ -15,6 +15,7 @@ CH$SMILES: COCC(O)c1ccc(OCC(O)CNC(C)C)cc1 CH$IUPAC: InChI=1S/C15H25NO4/c1-11(2)16-8-13(17)9-20-14-6-4-12(5-7-14)15(18)10-19-3/h4-7,11,13,15-18H,8-10H2,1-3H3 CH$LINK: CAS 56392-16-6 CH$LINK: INCHIKEY OFRYBPCSEMMZHR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002341; Organic compounds; Benzenoids; Phenol ethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096168.txt b/BAFG/MSBNK-BAFG-CSL2311096168.txt index c84c863a62e..0889506ac13 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096168.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096168.txt @@ -15,6 +15,7 @@ CH$SMILES: Clc1ccc(NC(=O)Nc2ccc(Cl)c(Cl)c2)cc1 CH$IUPAC: InChI=1S/C13H9Cl3N2O/c14-8-1-3-9(4-2-8)17-13(19)18-10-5-6-11(15)12(16)7-10/h1-7H,(H2,17,18,19) CH$LINK: CAS 101-20-2 CH$LINK: INCHIKEY ICUTUKXCWQYESQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096169.txt b/BAFG/MSBNK-BAFG-CSL2311096169.txt index 52e7ff03270..d7489212666 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096169.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096169.txt @@ -15,6 +15,7 @@ CH$SMILES: Clc1ccc(NC(=O)Nc2ccc(Cl)c(Cl)c2)cc1 CH$IUPAC: InChI=1S/C13H9Cl3N2O/c14-8-1-3-9(4-2-8)17-13(19)18-10-5-6-11(15)12(16)7-10/h1-7H,(H2,17,18,19) CH$LINK: CAS 101-20-2 CH$LINK: INCHIKEY ICUTUKXCWQYESQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109617.txt b/BAFG/MSBNK-BAFG-CSL231109617.txt index ac6f3a89f6a..f605516da2b 100644 --- a/BAFG/MSBNK-BAFG-CSL231109617.txt +++ b/BAFG/MSBNK-BAFG-CSL231109617.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCCCC[N+](C)(C)CC CH$IUPAC: InChI=1S/C20H44N/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(3,4)6-2/h5-20H2,1-4H3/q+1 CH$LINK: CAS 10328-33-3 CH$LINK: INCHIKEY VCAVAURZPNANDQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096170.txt b/BAFG/MSBNK-BAFG-CSL2311096170.txt index 558901a670e..33192556ba2 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096170.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096170.txt @@ -15,6 +15,7 @@ CH$SMILES: Clc1ccc(NC(=O)Nc2ccc(Cl)c(Cl)c2)cc1 CH$IUPAC: InChI=1S/C13H9Cl3N2O/c14-8-1-3-9(4-2-8)17-13(19)18-10-5-6-11(15)12(16)7-10/h1-7H,(H2,17,18,19) CH$LINK: CAS 101-20-2 CH$LINK: INCHIKEY ICUTUKXCWQYESQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096171.txt b/BAFG/MSBNK-BAFG-CSL2311096171.txt index c397c7fcd16..b8665d4f900 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096171.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096171.txt @@ -15,6 +15,7 @@ CH$SMILES: Clc1ccc(NC(=O)Nc2ccc(Cl)c(Cl)c2)cc1 CH$IUPAC: InChI=1S/C13H9Cl3N2O/c14-8-1-3-9(4-2-8)17-13(19)18-10-5-6-11(15)12(16)7-10/h1-7H,(H2,17,18,19) CH$LINK: CAS 101-20-2 CH$LINK: INCHIKEY ICUTUKXCWQYESQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096172.txt b/BAFG/MSBNK-BAFG-CSL2311096172.txt index 4e292401035..f524a8ae760 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096172.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096172.txt @@ -15,6 +15,7 @@ CH$SMILES: Clc1ccc(NC(=O)Nc2ccc(Cl)c(Cl)c2)cc1 CH$IUPAC: InChI=1S/C13H9Cl3N2O/c14-8-1-3-9(4-2-8)17-13(19)18-10-5-6-11(15)12(16)7-10/h1-7H,(H2,17,18,19) CH$LINK: CAS 101-20-2 CH$LINK: INCHIKEY ICUTUKXCWQYESQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096173.txt b/BAFG/MSBNK-BAFG-CSL2311096173.txt index 76ec10d97d2..08032ccad7a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096173.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096173.txt @@ -15,6 +15,7 @@ CH$SMILES: Clc1ccc(NC(=O)Nc2ccc(Cl)c(Cl)c2)cc1 CH$IUPAC: InChI=1S/C13H9Cl3N2O/c14-8-1-3-9(4-2-8)17-13(19)18-10-5-6-11(15)12(16)7-10/h1-7H,(H2,17,18,19) CH$LINK: CAS 101-20-2 CH$LINK: INCHIKEY ICUTUKXCWQYESQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096174.txt b/BAFG/MSBNK-BAFG-CSL2311096174.txt index de71287d301..9c3a571bb5c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096174.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096174.txt @@ -15,6 +15,7 @@ CH$SMILES: Clc1ccc(NC(=O)Nc2ccc(Cl)c(Cl)c2)cc1 CH$IUPAC: InChI=1S/C13H9Cl3N2O/c14-8-1-3-9(4-2-8)17-13(19)18-10-5-6-11(15)12(16)7-10/h1-7H,(H2,17,18,19) CH$LINK: CAS 101-20-2 CH$LINK: INCHIKEY ICUTUKXCWQYESQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096175.txt b/BAFG/MSBNK-BAFG-CSL2311096175.txt index 29fa7b3f309..58f05f4d681 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096175.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096175.txt @@ -15,6 +15,7 @@ CH$SMILES: Clc1ccc(NC(=O)Nc2ccc(Cl)c(Cl)c2)cc1 CH$IUPAC: InChI=1S/C13H9Cl3N2O/c14-8-1-3-9(4-2-8)17-13(19)18-10-5-6-11(15)12(16)7-10/h1-7H,(H2,17,18,19) CH$LINK: CAS 101-20-2 CH$LINK: INCHIKEY ICUTUKXCWQYESQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096176.txt b/BAFG/MSBNK-BAFG-CSL2311096176.txt index cd297362490..860dd494144 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096176.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096176.txt @@ -15,6 +15,7 @@ CH$SMILES: Clc1ccc(NC(=O)Nc2ccc(Cl)c(Cl)c2)cc1 CH$IUPAC: InChI=1S/C13H9Cl3N2O/c14-8-1-3-9(4-2-8)17-13(19)18-10-5-6-11(15)12(16)7-10/h1-7H,(H2,17,18,19) CH$LINK: CAS 101-20-2 CH$LINK: INCHIKEY ICUTUKXCWQYESQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096177.txt b/BAFG/MSBNK-BAFG-CSL2311096177.txt index 12d949e02ad..689aead2543 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096177.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096177.txt @@ -15,6 +15,7 @@ CH$SMILES: Clc1ccc(NC(=O)Nc2ccc(Cl)c(Cl)c2)cc1 CH$IUPAC: InChI=1S/C13H9Cl3N2O/c14-8-1-3-9(4-2-8)17-13(19)18-10-5-6-11(15)12(16)7-10/h1-7H,(H2,17,18,19) CH$LINK: CAS 101-20-2 CH$LINK: INCHIKEY ICUTUKXCWQYESQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096178.txt b/BAFG/MSBNK-BAFG-CSL2311096178.txt index 8eea3ee39c0..065fcc93ac3 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096178.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096178.txt @@ -15,6 +15,7 @@ CH$SMILES: Clc1ccc(NC(=O)Nc2ccc(Cl)c(Cl)c2)cc1 CH$IUPAC: InChI=1S/C13H9Cl3N2O/c14-8-1-3-9(4-2-8)17-13(19)18-10-5-6-11(15)12(16)7-10/h1-7H,(H2,17,18,19) CH$LINK: CAS 101-20-2 CH$LINK: INCHIKEY ICUTUKXCWQYESQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096179.txt b/BAFG/MSBNK-BAFG-CSL2311096179.txt index 94c001c9e6b..a7ddf267062 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096179.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096179.txt @@ -15,6 +15,7 @@ CH$SMILES: Clc1ccc(NC(=O)Nc2ccc(Cl)c(Cl)c2)cc1 CH$IUPAC: InChI=1S/C13H9Cl3N2O/c14-8-1-3-9(4-2-8)17-13(19)18-10-5-6-11(15)12(16)7-10/h1-7H,(H2,17,18,19) CH$LINK: CAS 101-20-2 CH$LINK: INCHIKEY ICUTUKXCWQYESQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109618.txt b/BAFG/MSBNK-BAFG-CSL231109618.txt index 3956745c3b7..529de1f8e19 100644 --- a/BAFG/MSBNK-BAFG-CSL231109618.txt +++ b/BAFG/MSBNK-BAFG-CSL231109618.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCCCC[N+](C)(C)CC CH$IUPAC: InChI=1S/C20H44N/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(3,4)6-2/h5-20H2,1-4H3/q+1 CH$LINK: CAS 10328-33-3 CH$LINK: INCHIKEY VCAVAURZPNANDQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096180.txt b/BAFG/MSBNK-BAFG-CSL2311096180.txt index 7b1b6f5f683..72165f0ba98 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096180.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096180.txt @@ -15,6 +15,7 @@ CH$SMILES: Clc1ccc(NC(=O)Nc2ccc(Cl)c(Cl)c2)cc1 CH$IUPAC: InChI=1S/C13H9Cl3N2O/c14-8-1-3-9(4-2-8)17-13(19)18-10-5-6-11(15)12(16)7-10/h1-7H,(H2,17,18,19) CH$LINK: CAS 101-20-2 CH$LINK: INCHIKEY ICUTUKXCWQYESQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096181.txt b/BAFG/MSBNK-BAFG-CSL2311096181.txt index fb8e8cbf8bd..2523f2fba8c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096181.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096181.txt @@ -15,6 +15,7 @@ CH$SMILES: Clc1ccc(NC(=O)Nc2ccc(Cl)c(Cl)c2)cc1 CH$IUPAC: InChI=1S/C13H9Cl3N2O/c14-8-1-3-9(4-2-8)17-13(19)18-10-5-6-11(15)12(16)7-10/h1-7H,(H2,17,18,19) CH$LINK: CAS 101-20-2 CH$LINK: INCHIKEY ICUTUKXCWQYESQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096182.txt b/BAFG/MSBNK-BAFG-CSL2311096182.txt index 399637cbb8e..7a10f68852d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096182.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096182.txt @@ -15,6 +15,7 @@ CH$SMILES: Clc1ccc(NC(=O)Nc2ccc(Cl)c(Cl)c2)cc1 CH$IUPAC: InChI=1S/C13H9Cl3N2O/c14-8-1-3-9(4-2-8)17-13(19)18-10-5-6-11(15)12(16)7-10/h1-7H,(H2,17,18,19) CH$LINK: CAS 101-20-2 CH$LINK: INCHIKEY ICUTUKXCWQYESQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096183.txt b/BAFG/MSBNK-BAFG-CSL2311096183.txt index 7afe77ed5be..6cab2147941 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096183.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096183.txt @@ -15,6 +15,7 @@ CH$SMILES: Clc1ccc(NC(=O)Nc2ccc(Cl)c(Cl)c2)cc1 CH$IUPAC: InChI=1S/C13H9Cl3N2O/c14-8-1-3-9(4-2-8)17-13(19)18-10-5-6-11(15)12(16)7-10/h1-7H,(H2,17,18,19) CH$LINK: CAS 101-20-2 CH$LINK: INCHIKEY ICUTUKXCWQYESQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096184.txt b/BAFG/MSBNK-BAFG-CSL2311096184.txt index 235bb465229..181d10b1791 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096184.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096184.txt @@ -15,6 +15,7 @@ CH$SMILES: ClCCN[P]1(=O)OCCCN1CCCl CH$IUPAC: InChI=1S/C7H15Cl2N2O2P/c8-2-4-10-14(12)11(6-3-9)5-1-7-13-14/h1-7H2,(H,10,12) CH$LINK: CAS 3778-73-2 CH$LINK: INCHIKEY HOMGKSMUEGBAAB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002858; Organic compounds; Organoheterocyclic compounds; Oxazaphosphinanes; Isofamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096185.txt b/BAFG/MSBNK-BAFG-CSL2311096185.txt index c374e19ae1a..f7adaf73814 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096185.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096185.txt @@ -15,6 +15,7 @@ CH$SMILES: ClCCN[P]1(=O)OCCCN1CCCl CH$IUPAC: InChI=1S/C7H15Cl2N2O2P/c8-2-4-10-14(12)11(6-3-9)5-1-7-13-14/h1-7H2,(H,10,12) CH$LINK: CAS 3778-73-2 CH$LINK: INCHIKEY HOMGKSMUEGBAAB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002858; Organic compounds; Organoheterocyclic compounds; Oxazaphosphinanes; Isofamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096186.txt b/BAFG/MSBNK-BAFG-CSL2311096186.txt index 7a1cfe4385b..ed8ba6503a4 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096186.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096186.txt @@ -15,6 +15,7 @@ CH$SMILES: ClCCN[P]1(=O)OCCCN1CCCl CH$IUPAC: InChI=1S/C7H15Cl2N2O2P/c8-2-4-10-14(12)11(6-3-9)5-1-7-13-14/h1-7H2,(H,10,12) CH$LINK: CAS 3778-73-2 CH$LINK: INCHIKEY HOMGKSMUEGBAAB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002858; Organic compounds; Organoheterocyclic compounds; Oxazaphosphinanes; Isofamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096187.txt b/BAFG/MSBNK-BAFG-CSL2311096187.txt index bf60eab0e15..696372d6a68 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096187.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096187.txt @@ -15,6 +15,7 @@ CH$SMILES: ClCCN[P]1(=O)OCCCN1CCCl CH$IUPAC: InChI=1S/C7H15Cl2N2O2P/c8-2-4-10-14(12)11(6-3-9)5-1-7-13-14/h1-7H2,(H,10,12) CH$LINK: CAS 3778-73-2 CH$LINK: INCHIKEY HOMGKSMUEGBAAB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002858; Organic compounds; Organoheterocyclic compounds; Oxazaphosphinanes; Isofamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096188.txt b/BAFG/MSBNK-BAFG-CSL2311096188.txt index b90ceb5cd05..65f7a814c1f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096188.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096188.txt @@ -15,6 +15,7 @@ CH$SMILES: ClCCN[P]1(=O)OCCCN1CCCl CH$IUPAC: InChI=1S/C7H15Cl2N2O2P/c8-2-4-10-14(12)11(6-3-9)5-1-7-13-14/h1-7H2,(H,10,12) CH$LINK: CAS 3778-73-2 CH$LINK: INCHIKEY HOMGKSMUEGBAAB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002858; Organic compounds; Organoheterocyclic compounds; Oxazaphosphinanes; Isofamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096189.txt b/BAFG/MSBNK-BAFG-CSL2311096189.txt index 45c7802563c..80acf12d7f0 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096189.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096189.txt @@ -15,6 +15,7 @@ CH$SMILES: ClCCN[P]1(=O)OCCCN1CCCl CH$IUPAC: InChI=1S/C7H15Cl2N2O2P/c8-2-4-10-14(12)11(6-3-9)5-1-7-13-14/h1-7H2,(H,10,12) CH$LINK: CAS 3778-73-2 CH$LINK: INCHIKEY HOMGKSMUEGBAAB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002858; Organic compounds; Organoheterocyclic compounds; Oxazaphosphinanes; Isofamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109619.txt b/BAFG/MSBNK-BAFG-CSL231109619.txt index 7bd61cd9682..16cb1476cfd 100644 --- a/BAFG/MSBNK-BAFG-CSL231109619.txt +++ b/BAFG/MSBNK-BAFG-CSL231109619.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCCCC[N+](C)(C)CC CH$IUPAC: InChI=1S/C20H44N/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(3,4)6-2/h5-20H2,1-4H3/q+1 CH$LINK: CAS 10328-33-3 CH$LINK: INCHIKEY VCAVAURZPNANDQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096190.txt b/BAFG/MSBNK-BAFG-CSL2311096190.txt index 4177261667a..e60f8ef83f8 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096190.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096190.txt @@ -15,6 +15,7 @@ CH$SMILES: ClCCN[P]1(=O)OCCCN1CCCl CH$IUPAC: InChI=1S/C7H15Cl2N2O2P/c8-2-4-10-14(12)11(6-3-9)5-1-7-13-14/h1-7H2,(H,10,12) CH$LINK: CAS 3778-73-2 CH$LINK: INCHIKEY HOMGKSMUEGBAAB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002858; Organic compounds; Organoheterocyclic compounds; Oxazaphosphinanes; Isofamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096191.txt b/BAFG/MSBNK-BAFG-CSL2311096191.txt index f82b2cf0ad0..ebd6b78d6cc 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096191.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096191.txt @@ -15,6 +15,7 @@ CH$SMILES: ClCCN[P]1(=O)OCCCN1CCCl CH$IUPAC: InChI=1S/C7H15Cl2N2O2P/c8-2-4-10-14(12)11(6-3-9)5-1-7-13-14/h1-7H2,(H,10,12) CH$LINK: CAS 3778-73-2 CH$LINK: INCHIKEY HOMGKSMUEGBAAB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002858; Organic compounds; Organoheterocyclic compounds; Oxazaphosphinanes; Isofamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096192.txt b/BAFG/MSBNK-BAFG-CSL2311096192.txt index 91a020e5c17..1eb469c1058 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096192.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096192.txt @@ -15,6 +15,7 @@ CH$SMILES: ClCCN[P]1(=O)OCCCN1CCCl CH$IUPAC: InChI=1S/C7H15Cl2N2O2P/c8-2-4-10-14(12)11(6-3-9)5-1-7-13-14/h1-7H2,(H,10,12) CH$LINK: CAS 3778-73-2 CH$LINK: INCHIKEY HOMGKSMUEGBAAB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002858; Organic compounds; Organoheterocyclic compounds; Oxazaphosphinanes; Isofamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096193.txt b/BAFG/MSBNK-BAFG-CSL2311096193.txt index f775870764b..4be11cbb8b7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096193.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096193.txt @@ -15,6 +15,7 @@ CH$SMILES: ClCCN[P]1(=O)OCCCN1CCCl CH$IUPAC: InChI=1S/C7H15Cl2N2O2P/c8-2-4-10-14(12)11(6-3-9)5-1-7-13-14/h1-7H2,(H,10,12) CH$LINK: CAS 3778-73-2 CH$LINK: INCHIKEY HOMGKSMUEGBAAB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002858; Organic compounds; Organoheterocyclic compounds; Oxazaphosphinanes; Isofamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096194.txt b/BAFG/MSBNK-BAFG-CSL2311096194.txt index 5778985d3c4..ff24f500f77 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096194.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096194.txt @@ -15,6 +15,7 @@ CH$SMILES: ClCCN[P]1(=O)OCCCN1CCCl CH$IUPAC: InChI=1S/C7H15Cl2N2O2P/c8-2-4-10-14(12)11(6-3-9)5-1-7-13-14/h1-7H2,(H,10,12) CH$LINK: CAS 3778-73-2 CH$LINK: INCHIKEY HOMGKSMUEGBAAB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002858; Organic compounds; Organoheterocyclic compounds; Oxazaphosphinanes; Isofamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096195.txt b/BAFG/MSBNK-BAFG-CSL2311096195.txt index 124289b014d..702feb47999 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096195.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096195.txt @@ -15,6 +15,7 @@ CH$SMILES: ClCCN[P]1(=O)OCCCN1CCCl CH$IUPAC: InChI=1S/C7H15Cl2N2O2P/c8-2-4-10-14(12)11(6-3-9)5-1-7-13-14/h1-7H2,(H,10,12) CH$LINK: CAS 3778-73-2 CH$LINK: INCHIKEY HOMGKSMUEGBAAB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002858; Organic compounds; Organoheterocyclic compounds; Oxazaphosphinanes; Isofamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096196.txt b/BAFG/MSBNK-BAFG-CSL2311096196.txt index 33492f618d4..81ec40fc3b9 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096196.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096196.txt @@ -15,6 +15,7 @@ CH$SMILES: ClCCN[P]1(=O)OCCCN1CCCl CH$IUPAC: InChI=1S/C7H15Cl2N2O2P/c8-2-4-10-14(12)11(6-3-9)5-1-7-13-14/h1-7H2,(H,10,12) CH$LINK: CAS 3778-73-2 CH$LINK: INCHIKEY HOMGKSMUEGBAAB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002858; Organic compounds; Organoheterocyclic compounds; Oxazaphosphinanes; Isofamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096197.txt b/BAFG/MSBNK-BAFG-CSL2311096197.txt index 71f90874669..68216dd5c84 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096197.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096197.txt @@ -15,6 +15,7 @@ CH$SMILES: ClCCN[P]1(=O)OCCCN1CCCl CH$IUPAC: InChI=1S/C7H15Cl2N2O2P/c8-2-4-10-14(12)11(6-3-9)5-1-7-13-14/h1-7H2,(H,10,12) CH$LINK: CAS 3778-73-2 CH$LINK: INCHIKEY HOMGKSMUEGBAAB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002858; Organic compounds; Organoheterocyclic compounds; Oxazaphosphinanes; Isofamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096198.txt b/BAFG/MSBNK-BAFG-CSL2311096198.txt index 004cd655754..930f16e7b83 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096198.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096198.txt @@ -15,6 +15,7 @@ CH$SMILES: ClCCN[P]1(=O)OCCCN1CCCl CH$IUPAC: InChI=1S/C7H15Cl2N2O2P/c8-2-4-10-14(12)11(6-3-9)5-1-7-13-14/h1-7H2,(H,10,12) CH$LINK: CAS 3778-73-2 CH$LINK: INCHIKEY HOMGKSMUEGBAAB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002858; Organic compounds; Organoheterocyclic compounds; Oxazaphosphinanes; Isofamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096199.txt b/BAFG/MSBNK-BAFG-CSL2311096199.txt index 832c1cb422d..8c5760000fa 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096199.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096199.txt @@ -15,6 +15,7 @@ CH$SMILES: O=P(c1ccccc1)c2ccccc2 CH$IUPAC: InChI=1S/C12H11OP/c13-14(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,14H CH$LINK: CAS 4559-70-0 CH$LINK: INCHIKEY ASUOLLHGALPRFK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23110962.txt b/BAFG/MSBNK-BAFG-CSL23110962.txt index 03e773aeba8..03ca5551ea4 100644 --- a/BAFG/MSBNK-BAFG-CSL23110962.txt +++ b/BAFG/MSBNK-BAFG-CSL23110962.txt @@ -13,6 +13,7 @@ CH$EXACT_MASS: 254.1903 CH$SMILES: CC(c1ccccc1)C(c2ccccc2)[N+](C)(C)C CH$IUPAC: InChI=1S/C18H24N/c1-15(16-11-7-5-8-12-16)18(19(2,3)4)17-13-9-6-10-14-17/h5-15,18H,1-4H3/q+1 CH$LINK: INCHIKEY UAMJPHUIMPFLOK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000253; Organic compounds; Phenylpropanoids and polyketides; Stilbenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109620.txt b/BAFG/MSBNK-BAFG-CSL231109620.txt index 45e2fcb8a68..d2fda859549 100644 --- a/BAFG/MSBNK-BAFG-CSL231109620.txt +++ b/BAFG/MSBNK-BAFG-CSL231109620.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCCCC[N+](C)(C)CC CH$IUPAC: InChI=1S/C20H44N/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(3,4)6-2/h5-20H2,1-4H3/q+1 CH$LINK: CAS 10328-33-3 CH$LINK: INCHIKEY VCAVAURZPNANDQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096200.txt b/BAFG/MSBNK-BAFG-CSL2311096200.txt index 41f52ec467e..2b646b82b1d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096200.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096200.txt @@ -15,6 +15,7 @@ CH$SMILES: O=P(c1ccccc1)c2ccccc2 CH$IUPAC: InChI=1S/C12H11OP/c13-14(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,14H CH$LINK: CAS 4559-70-0 CH$LINK: INCHIKEY ASUOLLHGALPRFK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096201.txt b/BAFG/MSBNK-BAFG-CSL2311096201.txt index 473b85c62b9..2dbef10c474 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096201.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096201.txt @@ -15,6 +15,7 @@ CH$SMILES: O=P(c1ccccc1)c2ccccc2 CH$IUPAC: InChI=1S/C12H11OP/c13-14(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,14H CH$LINK: CAS 4559-70-0 CH$LINK: INCHIKEY ASUOLLHGALPRFK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096202.txt b/BAFG/MSBNK-BAFG-CSL2311096202.txt index 258a42c4310..4f6293a57a1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096202.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096202.txt @@ -15,6 +15,7 @@ CH$SMILES: O=P(c1ccccc1)c2ccccc2 CH$IUPAC: InChI=1S/C12H11OP/c13-14(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,14H CH$LINK: CAS 4559-70-0 CH$LINK: INCHIKEY ASUOLLHGALPRFK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096203.txt b/BAFG/MSBNK-BAFG-CSL2311096203.txt index fd7c48c53b7..882ecfb9692 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096203.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096203.txt @@ -15,6 +15,7 @@ CH$SMILES: O=P(c1ccccc1)c2ccccc2 CH$IUPAC: InChI=1S/C12H11OP/c13-14(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,14H CH$LINK: CAS 4559-70-0 CH$LINK: INCHIKEY ASUOLLHGALPRFK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096204.txt b/BAFG/MSBNK-BAFG-CSL2311096204.txt index 2abc3406031..0e1263b0003 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096204.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096204.txt @@ -15,6 +15,7 @@ CH$SMILES: O=P(c1ccccc1)c2ccccc2 CH$IUPAC: InChI=1S/C12H11OP/c13-14(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,14H CH$LINK: CAS 4559-70-0 CH$LINK: INCHIKEY ASUOLLHGALPRFK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096205.txt b/BAFG/MSBNK-BAFG-CSL2311096205.txt index 4a7c526aaa7..c0b6eefb6cd 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096205.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096205.txt @@ -15,6 +15,7 @@ CH$SMILES: O=P(c1ccccc1)c2ccccc2 CH$IUPAC: InChI=1S/C12H11OP/c13-14(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,14H CH$LINK: CAS 4559-70-0 CH$LINK: INCHIKEY ASUOLLHGALPRFK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096206.txt b/BAFG/MSBNK-BAFG-CSL2311096206.txt index b056c70a5d2..7416300d995 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096206.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096206.txt @@ -15,6 +15,7 @@ CH$SMILES: O=P(c1ccccc1)c2ccccc2 CH$IUPAC: InChI=1S/C12H11OP/c13-14(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,14H CH$LINK: CAS 4559-70-0 CH$LINK: INCHIKEY ASUOLLHGALPRFK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096207.txt b/BAFG/MSBNK-BAFG-CSL2311096207.txt index cbf3b446147..2f113518320 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096207.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096207.txt @@ -15,6 +15,7 @@ CH$SMILES: O=P(c1ccccc1)c2ccccc2 CH$IUPAC: InChI=1S/C12H11OP/c13-14(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,14H CH$LINK: CAS 4559-70-0 CH$LINK: INCHIKEY ASUOLLHGALPRFK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096208.txt b/BAFG/MSBNK-BAFG-CSL2311096208.txt index 9b6e26de62f..300702b9674 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096208.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096208.txt @@ -15,6 +15,7 @@ CH$SMILES: O=P(c1ccccc1)c2ccccc2 CH$IUPAC: InChI=1S/C12H11OP/c13-14(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,14H CH$LINK: CAS 4559-70-0 CH$LINK: INCHIKEY ASUOLLHGALPRFK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096209.txt b/BAFG/MSBNK-BAFG-CSL2311096209.txt index 97b8143e25a..547baff34e8 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096209.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096209.txt @@ -15,6 +15,7 @@ CH$SMILES: O=P(c1ccccc1)c2ccccc2 CH$IUPAC: InChI=1S/C12H11OP/c13-14(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,14H CH$LINK: CAS 4559-70-0 CH$LINK: INCHIKEY ASUOLLHGALPRFK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109621.txt b/BAFG/MSBNK-BAFG-CSL231109621.txt index 2008ac60265..29801f8cf72 100644 --- a/BAFG/MSBNK-BAFG-CSL231109621.txt +++ b/BAFG/MSBNK-BAFG-CSL231109621.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCCCC[N+](C)(C)CC CH$IUPAC: InChI=1S/C20H44N/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(3,4)6-2/h5-20H2,1-4H3/q+1 CH$LINK: CAS 10328-33-3 CH$LINK: INCHIKEY VCAVAURZPNANDQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096210.txt b/BAFG/MSBNK-BAFG-CSL2311096210.txt index df87cf35717..02153fbbcaa 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096210.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096210.txt @@ -15,6 +15,7 @@ CH$SMILES: O=P(c1ccccc1)c2ccccc2 CH$IUPAC: InChI=1S/C12H11OP/c13-14(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,14H CH$LINK: CAS 4559-70-0 CH$LINK: INCHIKEY ASUOLLHGALPRFK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096211.txt b/BAFG/MSBNK-BAFG-CSL2311096211.txt index 2a586cb5dff..d2dd1b5fcca 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096211.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096211.txt @@ -15,6 +15,7 @@ CH$SMILES: O=P(c1ccccc1)c2ccccc2 CH$IUPAC: InChI=1S/C12H11OP/c13-14(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,14H CH$LINK: CAS 4559-70-0 CH$LINK: INCHIKEY ASUOLLHGALPRFK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096212.txt b/BAFG/MSBNK-BAFG-CSL2311096212.txt index a826e477de2..821232b9c15 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096212.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096212.txt @@ -15,6 +15,7 @@ CH$SMILES: O=P(c1ccccc1)c2ccccc2 CH$IUPAC: InChI=1S/C12H11OP/c13-14(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,14H CH$LINK: CAS 4559-70-0 CH$LINK: INCHIKEY ASUOLLHGALPRFK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096213.txt b/BAFG/MSBNK-BAFG-CSL2311096213.txt index 222ff803ea9..701832fac28 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096213.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096213.txt @@ -15,6 +15,7 @@ CH$SMILES: O=P(c1ccccc1)c2ccccc2 CH$IUPAC: InChI=1S/C12H11OP/c13-14(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,14H CH$LINK: CAS 4559-70-0 CH$LINK: INCHIKEY ASUOLLHGALPRFK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096214.txt b/BAFG/MSBNK-BAFG-CSL2311096214.txt index af08bbdc79e..1f951f0e7bf 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096214.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096214.txt @@ -15,6 +15,7 @@ CH$SMILES: O=P(c1ccccc1)c2ccccc2 CH$IUPAC: InChI=1S/C12H11OP/c13-14(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,14H CH$LINK: CAS 4559-70-0 CH$LINK: INCHIKEY ASUOLLHGALPRFK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096215.txt b/BAFG/MSBNK-BAFG-CSL2311096215.txt index 77ba9db6902..085cf9880c7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096215.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096215.txt @@ -15,6 +15,7 @@ CH$SMILES: c1ccc2nc3ccccc3cc2c1 CH$IUPAC: InChI=1S/C13H9N/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12/h1-9H CH$LINK: CAS 260-94-6 CH$LINK: INCHIKEY DZBUGLKDJFMEHC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001908; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Benzoquinolines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096216.txt b/BAFG/MSBNK-BAFG-CSL2311096216.txt index e56fcd05037..449d8989359 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096216.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096216.txt @@ -15,6 +15,7 @@ CH$SMILES: c1ccc2nc3ccccc3cc2c1 CH$IUPAC: InChI=1S/C13H9N/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12/h1-9H CH$LINK: CAS 260-94-6 CH$LINK: INCHIKEY DZBUGLKDJFMEHC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001908; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Benzoquinolines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096217.txt b/BAFG/MSBNK-BAFG-CSL2311096217.txt index 040038beb6d..12053cffce1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096217.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096217.txt @@ -15,6 +15,7 @@ CH$SMILES: c1ccc2nc3ccccc3cc2c1 CH$IUPAC: InChI=1S/C13H9N/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12/h1-9H CH$LINK: CAS 260-94-6 CH$LINK: INCHIKEY DZBUGLKDJFMEHC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001908; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Benzoquinolines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096218.txt b/BAFG/MSBNK-BAFG-CSL2311096218.txt index 8c4b1766d65..29dea0b7c9c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096218.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096218.txt @@ -15,6 +15,7 @@ CH$SMILES: c1ccc2nc3ccccc3cc2c1 CH$IUPAC: InChI=1S/C13H9N/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12/h1-9H CH$LINK: CAS 260-94-6 CH$LINK: INCHIKEY DZBUGLKDJFMEHC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001908; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Benzoquinolines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096219.txt b/BAFG/MSBNK-BAFG-CSL2311096219.txt index 1ad14aac02f..e025db34321 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096219.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096219.txt @@ -15,6 +15,7 @@ CH$SMILES: c1ccc2nc3ccccc3cc2c1 CH$IUPAC: InChI=1S/C13H9N/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12/h1-9H CH$LINK: CAS 260-94-6 CH$LINK: INCHIKEY DZBUGLKDJFMEHC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001908; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Benzoquinolines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109622.txt b/BAFG/MSBNK-BAFG-CSL231109622.txt index 1c0542eafbb..a04033bcdce 100644 --- a/BAFG/MSBNK-BAFG-CSL231109622.txt +++ b/BAFG/MSBNK-BAFG-CSL231109622.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCCCC[N+](C)(C)CC CH$IUPAC: InChI=1S/C20H44N/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(3,4)6-2/h5-20H2,1-4H3/q+1 CH$LINK: CAS 10328-33-3 CH$LINK: INCHIKEY VCAVAURZPNANDQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096220.txt b/BAFG/MSBNK-BAFG-CSL2311096220.txt index 2b7ea877377..3f6b1eef0c3 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096220.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096220.txt @@ -15,6 +15,7 @@ CH$SMILES: c1ccc2nc3ccccc3cc2c1 CH$IUPAC: InChI=1S/C13H9N/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12/h1-9H CH$LINK: CAS 260-94-6 CH$LINK: INCHIKEY DZBUGLKDJFMEHC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001908; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Benzoquinolines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096221.txt b/BAFG/MSBNK-BAFG-CSL2311096221.txt index 050f560d133..693a8595fc0 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096221.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096221.txt @@ -15,6 +15,7 @@ CH$SMILES: c1ccc2nc3ccccc3cc2c1 CH$IUPAC: InChI=1S/C13H9N/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12/h1-9H CH$LINK: CAS 260-94-6 CH$LINK: INCHIKEY DZBUGLKDJFMEHC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001908; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Benzoquinolines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096222.txt b/BAFG/MSBNK-BAFG-CSL2311096222.txt index 5bb59ed2167..2fccba94aa7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096222.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096222.txt @@ -15,6 +15,7 @@ CH$SMILES: c1ccc2nc3ccccc3cc2c1 CH$IUPAC: InChI=1S/C13H9N/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12/h1-9H CH$LINK: CAS 260-94-6 CH$LINK: INCHIKEY DZBUGLKDJFMEHC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001908; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Benzoquinolines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096223.txt b/BAFG/MSBNK-BAFG-CSL2311096223.txt index 6efb20b6867..a06ec1dcc97 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096223.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096223.txt @@ -15,6 +15,7 @@ CH$SMILES: c1ccc2nc3ccccc3cc2c1 CH$IUPAC: InChI=1S/C13H9N/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12/h1-9H CH$LINK: CAS 260-94-6 CH$LINK: INCHIKEY DZBUGLKDJFMEHC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001908; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Benzoquinolines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096224.txt b/BAFG/MSBNK-BAFG-CSL2311096224.txt index 27866914ccb..b75a9c11387 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096224.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096224.txt @@ -15,6 +15,7 @@ CH$SMILES: c1ccc2nc3ccccc3cc2c1 CH$IUPAC: InChI=1S/C13H9N/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12/h1-9H CH$LINK: CAS 260-94-6 CH$LINK: INCHIKEY DZBUGLKDJFMEHC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001908; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Benzoquinolines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096225.txt b/BAFG/MSBNK-BAFG-CSL2311096225.txt index 155f8a542f7..a47a1574fbd 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096225.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096225.txt @@ -15,6 +15,7 @@ CH$SMILES: c1ccc2nc3ccccc3cc2c1 CH$IUPAC: InChI=1S/C13H9N/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12/h1-9H CH$LINK: CAS 260-94-6 CH$LINK: INCHIKEY DZBUGLKDJFMEHC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001908; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Benzoquinolines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096226.txt b/BAFG/MSBNK-BAFG-CSL2311096226.txt index 752a79126c1..85135b3398d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096226.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096226.txt @@ -15,6 +15,7 @@ CH$SMILES: c1ccc2nc3ccccc3cc2c1 CH$IUPAC: InChI=1S/C13H9N/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12/h1-9H CH$LINK: CAS 260-94-6 CH$LINK: INCHIKEY DZBUGLKDJFMEHC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001908; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Benzoquinolines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096227.txt b/BAFG/MSBNK-BAFG-CSL2311096227.txt index 5267c71c9c9..21df70dcc18 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096227.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096227.txt @@ -15,6 +15,7 @@ CH$SMILES: c1ccc2nc3ccccc3cc2c1 CH$IUPAC: InChI=1S/C13H9N/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12/h1-9H CH$LINK: CAS 260-94-6 CH$LINK: INCHIKEY DZBUGLKDJFMEHC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001908; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Benzoquinolines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096228.txt b/BAFG/MSBNK-BAFG-CSL2311096228.txt index 6f4e9d24d94..49c3e348dc4 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096228.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096228.txt @@ -15,6 +15,7 @@ CH$SMILES: c1ccc2nc3ccccc3cc2c1 CH$IUPAC: InChI=1S/C13H9N/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12/h1-9H CH$LINK: CAS 260-94-6 CH$LINK: INCHIKEY DZBUGLKDJFMEHC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001908; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Benzoquinolines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096229.txt b/BAFG/MSBNK-BAFG-CSL2311096229.txt index e9f37358798..b394760530b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096229.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096229.txt @@ -15,6 +15,7 @@ CH$SMILES: c1ccc2nc3ccccc3cc2c1 CH$IUPAC: InChI=1S/C13H9N/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12/h1-9H CH$LINK: CAS 260-94-6 CH$LINK: INCHIKEY DZBUGLKDJFMEHC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001908; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Benzoquinolines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109623.txt b/BAFG/MSBNK-BAFG-CSL231109623.txt index 0c47df30af7..255c7de1c92 100644 --- a/BAFG/MSBNK-BAFG-CSL231109623.txt +++ b/BAFG/MSBNK-BAFG-CSL231109623.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCCCC[N+](C)(C)CC CH$IUPAC: InChI=1S/C20H44N/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(3,4)6-2/h5-20H2,1-4H3/q+1 CH$LINK: CAS 10328-33-3 CH$LINK: INCHIKEY VCAVAURZPNANDQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096230.txt b/BAFG/MSBNK-BAFG-CSL2311096230.txt index 014df0ab165..45af467c2be 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096230.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096230.txt @@ -15,6 +15,7 @@ CH$SMILES: c1ccc2nc3ccccc3cc2c1 CH$IUPAC: InChI=1S/C13H9N/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12/h1-9H CH$LINK: CAS 260-94-6 CH$LINK: INCHIKEY DZBUGLKDJFMEHC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001908; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Benzoquinolines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096231.txt b/BAFG/MSBNK-BAFG-CSL2311096231.txt index 28ef46d24a7..e8a0711b2db 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096231.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096231.txt @@ -15,6 +15,7 @@ CH$SMILES: CSc1ncnc2n(cnc12)C3OC(CO)C(O)C3O CH$IUPAC: InChI=1S/C11H14N4O4S/c1-20-10-6-9(12-3-13-10)15(4-14-6)11-8(18)7(17)5(2-16)19-11/h3-5,7-8,11,16-18H,2H2,1H3 CH$LINK: CAS 342-69-8 CH$LINK: INCHIKEY ZDRFDHHANOYUTE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000479; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096232.txt b/BAFG/MSBNK-BAFG-CSL2311096232.txt index 83cf9590f7f..d5c35f20116 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096232.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096232.txt @@ -15,6 +15,7 @@ CH$SMILES: CSc1ncnc2n(cnc12)C3OC(CO)C(O)C3O CH$IUPAC: InChI=1S/C11H14N4O4S/c1-20-10-6-9(12-3-13-10)15(4-14-6)11-8(18)7(17)5(2-16)19-11/h3-5,7-8,11,16-18H,2H2,1H3 CH$LINK: CAS 342-69-8 CH$LINK: INCHIKEY ZDRFDHHANOYUTE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000479; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096233.txt b/BAFG/MSBNK-BAFG-CSL2311096233.txt index fcec6956dfc..c46287728c9 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096233.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096233.txt @@ -15,6 +15,7 @@ CH$SMILES: CSc1ncnc2n(cnc12)C3OC(CO)C(O)C3O CH$IUPAC: InChI=1S/C11H14N4O4S/c1-20-10-6-9(12-3-13-10)15(4-14-6)11-8(18)7(17)5(2-16)19-11/h3-5,7-8,11,16-18H,2H2,1H3 CH$LINK: CAS 342-69-8 CH$LINK: INCHIKEY ZDRFDHHANOYUTE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000479; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096234.txt b/BAFG/MSBNK-BAFG-CSL2311096234.txt index 97c0bee2045..68ce0e625d8 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096234.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096234.txt @@ -15,6 +15,7 @@ CH$SMILES: CSc1ncnc2n(cnc12)C3OC(CO)C(O)C3O CH$IUPAC: InChI=1S/C11H14N4O4S/c1-20-10-6-9(12-3-13-10)15(4-14-6)11-8(18)7(17)5(2-16)19-11/h3-5,7-8,11,16-18H,2H2,1H3 CH$LINK: CAS 342-69-8 CH$LINK: INCHIKEY ZDRFDHHANOYUTE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000479; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096235.txt b/BAFG/MSBNK-BAFG-CSL2311096235.txt index 61a8547aaf1..742033b45de 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096235.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096235.txt @@ -15,6 +15,7 @@ CH$SMILES: CSc1ncnc2n(cnc12)C3OC(CO)C(O)C3O CH$IUPAC: InChI=1S/C11H14N4O4S/c1-20-10-6-9(12-3-13-10)15(4-14-6)11-8(18)7(17)5(2-16)19-11/h3-5,7-8,11,16-18H,2H2,1H3 CH$LINK: CAS 342-69-8 CH$LINK: INCHIKEY ZDRFDHHANOYUTE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000479; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096236.txt b/BAFG/MSBNK-BAFG-CSL2311096236.txt index 92d97b1cd27..5a83a04371b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096236.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096236.txt @@ -15,6 +15,7 @@ CH$SMILES: CSc1ncnc2n(cnc12)C3OC(CO)C(O)C3O CH$IUPAC: InChI=1S/C11H14N4O4S/c1-20-10-6-9(12-3-13-10)15(4-14-6)11-8(18)7(17)5(2-16)19-11/h3-5,7-8,11,16-18H,2H2,1H3 CH$LINK: CAS 342-69-8 CH$LINK: INCHIKEY ZDRFDHHANOYUTE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000479; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096237.txt b/BAFG/MSBNK-BAFG-CSL2311096237.txt index 2e39708b9cd..e37e435b89c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096237.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096237.txt @@ -15,6 +15,7 @@ CH$SMILES: CSc1ncnc2n(cnc12)C3OC(CO)C(O)C3O CH$IUPAC: InChI=1S/C11H14N4O4S/c1-20-10-6-9(12-3-13-10)15(4-14-6)11-8(18)7(17)5(2-16)19-11/h3-5,7-8,11,16-18H,2H2,1H3 CH$LINK: CAS 342-69-8 CH$LINK: INCHIKEY ZDRFDHHANOYUTE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000479; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096238.txt b/BAFG/MSBNK-BAFG-CSL2311096238.txt index 377b9578ea3..5db0f7c4180 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096238.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096238.txt @@ -15,6 +15,7 @@ CH$SMILES: CSc1ncnc2n(cnc12)C3OC(CO)C(O)C3O CH$IUPAC: InChI=1S/C11H14N4O4S/c1-20-10-6-9(12-3-13-10)15(4-14-6)11-8(18)7(17)5(2-16)19-11/h3-5,7-8,11,16-18H,2H2,1H3 CH$LINK: CAS 342-69-8 CH$LINK: INCHIKEY ZDRFDHHANOYUTE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000479; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096239.txt b/BAFG/MSBNK-BAFG-CSL2311096239.txt index e9defb047b9..2fc29bcdf57 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096239.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096239.txt @@ -15,6 +15,7 @@ CH$SMILES: CSc1ncnc2n(cnc12)C3OC(CO)C(O)C3O CH$IUPAC: InChI=1S/C11H14N4O4S/c1-20-10-6-9(12-3-13-10)15(4-14-6)11-8(18)7(17)5(2-16)19-11/h3-5,7-8,11,16-18H,2H2,1H3 CH$LINK: CAS 342-69-8 CH$LINK: INCHIKEY ZDRFDHHANOYUTE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000479; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109624.txt b/BAFG/MSBNK-BAFG-CSL231109624.txt index 9f4431d9da2..e2bc27069a1 100644 --- a/BAFG/MSBNK-BAFG-CSL231109624.txt +++ b/BAFG/MSBNK-BAFG-CSL231109624.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCCCC[N+](C)(C)CC CH$IUPAC: InChI=1S/C20H44N/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(3,4)6-2/h5-20H2,1-4H3/q+1 CH$LINK: CAS 10328-33-3 CH$LINK: INCHIKEY VCAVAURZPNANDQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096240.txt b/BAFG/MSBNK-BAFG-CSL2311096240.txt index 0af829a27c1..e89ca2432e9 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096240.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096240.txt @@ -15,6 +15,7 @@ CH$SMILES: CSc1ncnc2n(cnc12)C3OC(CO)C(O)C3O CH$IUPAC: InChI=1S/C11H14N4O4S/c1-20-10-6-9(12-3-13-10)15(4-14-6)11-8(18)7(17)5(2-16)19-11/h3-5,7-8,11,16-18H,2H2,1H3 CH$LINK: CAS 342-69-8 CH$LINK: INCHIKEY ZDRFDHHANOYUTE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000479; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096241.txt b/BAFG/MSBNK-BAFG-CSL2311096241.txt index 6e5f97dd455..33cbdd6ba02 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096241.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096241.txt @@ -15,6 +15,7 @@ CH$SMILES: CSc1ncnc2n(cnc12)C3OC(CO)C(O)C3O CH$IUPAC: InChI=1S/C11H14N4O4S/c1-20-10-6-9(12-3-13-10)15(4-14-6)11-8(18)7(17)5(2-16)19-11/h3-5,7-8,11,16-18H,2H2,1H3 CH$LINK: CAS 342-69-8 CH$LINK: INCHIKEY ZDRFDHHANOYUTE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000479; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096242.txt b/BAFG/MSBNK-BAFG-CSL2311096242.txt index c6dba1e2f45..532a688383c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096242.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096242.txt @@ -15,6 +15,7 @@ CH$SMILES: CSc1ncnc2n(cnc12)C3OC(CO)C(O)C3O CH$IUPAC: InChI=1S/C11H14N4O4S/c1-20-10-6-9(12-3-13-10)15(4-14-6)11-8(18)7(17)5(2-16)19-11/h3-5,7-8,11,16-18H,2H2,1H3 CH$LINK: CAS 342-69-8 CH$LINK: INCHIKEY ZDRFDHHANOYUTE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000479; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096243.txt b/BAFG/MSBNK-BAFG-CSL2311096243.txt index 710e0cc2696..44f169e4093 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096243.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096243.txt @@ -15,6 +15,7 @@ CH$SMILES: CSc1ncnc2n(cnc12)C3OC(CO)C(O)C3O CH$IUPAC: InChI=1S/C11H14N4O4S/c1-20-10-6-9(12-3-13-10)15(4-14-6)11-8(18)7(17)5(2-16)19-11/h3-5,7-8,11,16-18H,2H2,1H3 CH$LINK: CAS 342-69-8 CH$LINK: INCHIKEY ZDRFDHHANOYUTE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000479; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096244.txt b/BAFG/MSBNK-BAFG-CSL2311096244.txt index 8c231e7642a..c31ef1f44a3 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096244.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096244.txt @@ -15,6 +15,7 @@ CH$SMILES: CSc1ncnc2n(cnc12)C3OC(CO)C(O)C3O CH$IUPAC: InChI=1S/C11H14N4O4S/c1-20-10-6-9(12-3-13-10)15(4-14-6)11-8(18)7(17)5(2-16)19-11/h3-5,7-8,11,16-18H,2H2,1H3 CH$LINK: CAS 342-69-8 CH$LINK: INCHIKEY ZDRFDHHANOYUTE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000479; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096245.txt b/BAFG/MSBNK-BAFG-CSL2311096245.txt index c919b02ad05..45610a2e606 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096245.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096245.txt @@ -15,6 +15,7 @@ CH$SMILES: CSc1ncnc2n(cnc12)C3OC(CO)C(O)C3O CH$IUPAC: InChI=1S/C11H14N4O4S/c1-20-10-6-9(12-3-13-10)15(4-14-6)11-8(18)7(17)5(2-16)19-11/h3-5,7-8,11,16-18H,2H2,1H3 CH$LINK: CAS 342-69-8 CH$LINK: INCHIKEY ZDRFDHHANOYUTE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000479; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096246.txt b/BAFG/MSBNK-BAFG-CSL2311096246.txt index fe347a2bbe3..1e6b5af6f38 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096246.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096246.txt @@ -15,6 +15,7 @@ CH$SMILES: CSc1ncnc2n(cnc12)C3OC(CO)C(O)C3O CH$IUPAC: InChI=1S/C11H14N4O4S/c1-20-10-6-9(12-3-13-10)15(4-14-6)11-8(18)7(17)5(2-16)19-11/h3-5,7-8,11,16-18H,2H2,1H3 CH$LINK: CAS 342-69-8 CH$LINK: INCHIKEY ZDRFDHHANOYUTE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000479; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096247.txt b/BAFG/MSBNK-BAFG-CSL2311096247.txt index bf170e4a8f7..5c5772b2d68 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096247.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096247.txt @@ -15,6 +15,7 @@ CH$SMILES: CN=C(NCc1sc(Cl)nc1)N[N+]([O-])=O CH$IUPAC: InChI=1S/C6H8ClN5O2S/c1-8-6(11-12(13)14)10-3-4-2-9-5(7)15-4/h2H,3H2,1H3,(H2,8,10,11) CH$LINK: CAS 210880-92-5 CH$LINK: INCHIKEY PGOOBECODWQEAB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000095; Organic compounds; Organoheterocyclic compounds; Azoles; Thiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096248.txt b/BAFG/MSBNK-BAFG-CSL2311096248.txt index d2b48bd1b17..5c9331e44cd 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096248.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096248.txt @@ -15,6 +15,7 @@ CH$SMILES: CN=C(NCc1sc(Cl)nc1)N[N+]([O-])=O CH$IUPAC: InChI=1S/C6H8ClN5O2S/c1-8-6(11-12(13)14)10-3-4-2-9-5(7)15-4/h2H,3H2,1H3,(H2,8,10,11) CH$LINK: CAS 210880-92-5 CH$LINK: INCHIKEY PGOOBECODWQEAB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000095; Organic compounds; Organoheterocyclic compounds; Azoles; Thiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096249.txt b/BAFG/MSBNK-BAFG-CSL2311096249.txt index 0cb37f40437..48f281495d7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096249.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096249.txt @@ -15,6 +15,7 @@ CH$SMILES: CN=C(NCc1sc(Cl)nc1)N[N+]([O-])=O CH$IUPAC: InChI=1S/C6H8ClN5O2S/c1-8-6(11-12(13)14)10-3-4-2-9-5(7)15-4/h2H,3H2,1H3,(H2,8,10,11) CH$LINK: CAS 210880-92-5 CH$LINK: INCHIKEY PGOOBECODWQEAB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000095; Organic compounds; Organoheterocyclic compounds; Azoles; Thiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109625.txt b/BAFG/MSBNK-BAFG-CSL231109625.txt index 7ed827c4ace..d7c72c30a40 100644 --- a/BAFG/MSBNK-BAFG-CSL231109625.txt +++ b/BAFG/MSBNK-BAFG-CSL231109625.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC[N+](CCCC)(CCCC)Cc1ccccc1 CH$IUPAC: InChI=1S/C19H34N/c1-4-7-15-20(16-8-5-2,17-9-6-3)18-19-13-11-10-12-14-19/h10-14H,4-9,15-18H2,1-3H3/q+1 CH$LINK: CAS 54225-72-8 CH$LINK: INCHIKEY QSRFYFHZPSGRQX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096250.txt b/BAFG/MSBNK-BAFG-CSL2311096250.txt index 141f85a8abd..6f55cebd078 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096250.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096250.txt @@ -15,6 +15,7 @@ CH$SMILES: CN=C(NCc1sc(Cl)nc1)N[N+]([O-])=O CH$IUPAC: InChI=1S/C6H8ClN5O2S/c1-8-6(11-12(13)14)10-3-4-2-9-5(7)15-4/h2H,3H2,1H3,(H2,8,10,11) CH$LINK: CAS 210880-92-5 CH$LINK: INCHIKEY PGOOBECODWQEAB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000095; Organic compounds; Organoheterocyclic compounds; Azoles; Thiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096251.txt b/BAFG/MSBNK-BAFG-CSL2311096251.txt index 966f7a04da3..7fe26c30513 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096251.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096251.txt @@ -15,6 +15,7 @@ CH$SMILES: CN=C(NCc1sc(Cl)nc1)N[N+]([O-])=O CH$IUPAC: InChI=1S/C6H8ClN5O2S/c1-8-6(11-12(13)14)10-3-4-2-9-5(7)15-4/h2H,3H2,1H3,(H2,8,10,11) CH$LINK: CAS 210880-92-5 CH$LINK: INCHIKEY PGOOBECODWQEAB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000095; Organic compounds; Organoheterocyclic compounds; Azoles; Thiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096252.txt b/BAFG/MSBNK-BAFG-CSL2311096252.txt index 1d53cd96bad..9074902fa44 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096252.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096252.txt @@ -15,6 +15,7 @@ CH$SMILES: CN=C(NCc1sc(Cl)nc1)N[N+]([O-])=O CH$IUPAC: InChI=1S/C6H8ClN5O2S/c1-8-6(11-12(13)14)10-3-4-2-9-5(7)15-4/h2H,3H2,1H3,(H2,8,10,11) CH$LINK: CAS 210880-92-5 CH$LINK: INCHIKEY PGOOBECODWQEAB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000095; Organic compounds; Organoheterocyclic compounds; Azoles; Thiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096253.txt b/BAFG/MSBNK-BAFG-CSL2311096253.txt index 377b19926f6..8d2693da3c2 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096253.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096253.txt @@ -15,6 +15,7 @@ CH$SMILES: CN=C(NCc1sc(Cl)nc1)N[N+]([O-])=O CH$IUPAC: InChI=1S/C6H8ClN5O2S/c1-8-6(11-12(13)14)10-3-4-2-9-5(7)15-4/h2H,3H2,1H3,(H2,8,10,11) CH$LINK: CAS 210880-92-5 CH$LINK: INCHIKEY PGOOBECODWQEAB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000095; Organic compounds; Organoheterocyclic compounds; Azoles; Thiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096254.txt b/BAFG/MSBNK-BAFG-CSL2311096254.txt index b8604beef15..97ae9262a41 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096254.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096254.txt @@ -15,6 +15,7 @@ CH$SMILES: CN=C(NCc1sc(Cl)nc1)N[N+]([O-])=O CH$IUPAC: InChI=1S/C6H8ClN5O2S/c1-8-6(11-12(13)14)10-3-4-2-9-5(7)15-4/h2H,3H2,1H3,(H2,8,10,11) CH$LINK: CAS 210880-92-5 CH$LINK: INCHIKEY PGOOBECODWQEAB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000095; Organic compounds; Organoheterocyclic compounds; Azoles; Thiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096255.txt b/BAFG/MSBNK-BAFG-CSL2311096255.txt index f93f3b3a4ce..9c9a3ffb130 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096255.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096255.txt @@ -15,6 +15,7 @@ CH$SMILES: CN=C(NCc1sc(Cl)nc1)N[N+]([O-])=O CH$IUPAC: InChI=1S/C6H8ClN5O2S/c1-8-6(11-12(13)14)10-3-4-2-9-5(7)15-4/h2H,3H2,1H3,(H2,8,10,11) CH$LINK: CAS 210880-92-5 CH$LINK: INCHIKEY PGOOBECODWQEAB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000095; Organic compounds; Organoheterocyclic compounds; Azoles; Thiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096256.txt b/BAFG/MSBNK-BAFG-CSL2311096256.txt index 933ed8dcbdd..87692a1be24 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096256.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096256.txt @@ -15,6 +15,7 @@ CH$SMILES: CN=C(NCc1sc(Cl)nc1)N[N+]([O-])=O CH$IUPAC: InChI=1S/C6H8ClN5O2S/c1-8-6(11-12(13)14)10-3-4-2-9-5(7)15-4/h2H,3H2,1H3,(H2,8,10,11) CH$LINK: CAS 210880-92-5 CH$LINK: INCHIKEY PGOOBECODWQEAB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000095; Organic compounds; Organoheterocyclic compounds; Azoles; Thiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096257.txt b/BAFG/MSBNK-BAFG-CSL2311096257.txt index 37592c1bddf..8c578f08376 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096257.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096257.txt @@ -15,6 +15,7 @@ CH$SMILES: OC(=O)CC1(CCCCC1)C(O)=O CH$IUPAC: InChI=1S/C9H14O4/c10-7(11)6-9(8(12)13)4-2-1-3-5-9/h1-6H2,(H,10,11)(H,12,13) CH$LINK: CAS 67950-95-2 CH$LINK: INCHIKEY SDAXMMUAZRUWNL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000346; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Dicarboxylic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096258.txt b/BAFG/MSBNK-BAFG-CSL2311096258.txt index 9506bb91dee..6ed69669721 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096258.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096258.txt @@ -15,6 +15,7 @@ CH$SMILES: OC(=O)CC1(CCCCC1)C(O)=O CH$IUPAC: InChI=1S/C9H14O4/c10-7(11)6-9(8(12)13)4-2-1-3-5-9/h1-6H2,(H,10,11)(H,12,13) CH$LINK: CAS 67950-95-2 CH$LINK: INCHIKEY SDAXMMUAZRUWNL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000346; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Dicarboxylic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096259.txt b/BAFG/MSBNK-BAFG-CSL2311096259.txt index b679ce487bc..b82181d8c3b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096259.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096259.txt @@ -15,6 +15,7 @@ CH$SMILES: OC(=O)CC1(CCCCC1)C(O)=O CH$IUPAC: InChI=1S/C9H14O4/c10-7(11)6-9(8(12)13)4-2-1-3-5-9/h1-6H2,(H,10,11)(H,12,13) CH$LINK: CAS 67950-95-2 CH$LINK: INCHIKEY SDAXMMUAZRUWNL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000346; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Dicarboxylic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109626.txt b/BAFG/MSBNK-BAFG-CSL231109626.txt index b05a9318c16..b7483c47a8e 100644 --- a/BAFG/MSBNK-BAFG-CSL231109626.txt +++ b/BAFG/MSBNK-BAFG-CSL231109626.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC[N+](CCCC)(CCCC)Cc1ccccc1 CH$IUPAC: InChI=1S/C19H34N/c1-4-7-15-20(16-8-5-2,17-9-6-3)18-19-13-11-10-12-14-19/h10-14H,4-9,15-18H2,1-3H3/q+1 CH$LINK: CAS 54225-72-8 CH$LINK: INCHIKEY QSRFYFHZPSGRQX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096260.txt b/BAFG/MSBNK-BAFG-CSL2311096260.txt index 01cf0c255c8..5fb68732291 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096260.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096260.txt @@ -15,6 +15,7 @@ CH$SMILES: OC(=O)CC1(CCCCC1)C(O)=O CH$IUPAC: InChI=1S/C9H14O4/c10-7(11)6-9(8(12)13)4-2-1-3-5-9/h1-6H2,(H,10,11)(H,12,13) CH$LINK: CAS 67950-95-2 CH$LINK: INCHIKEY SDAXMMUAZRUWNL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000346; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Dicarboxylic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096261.txt b/BAFG/MSBNK-BAFG-CSL2311096261.txt index 1cf35cb9481..8a40cfd368f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096261.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096261.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)C(CCCN(C)CCc1ccc(c(c1)OC)OC)(C#N)c2ccc(c(c2)OC)OC CH$IUPAC: InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3 CH$LINK: CAS 52-53-9 CH$LINK: INCHIKEY SGTNSNPWRIOYBX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000014; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylbutylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096262.txt b/BAFG/MSBNK-BAFG-CSL2311096262.txt index 9e0086be8f7..644eaec97af 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096262.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096262.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)C(CCCN(C)CCc1ccc(c(c1)OC)OC)(C#N)c2ccc(c(c2)OC)OC CH$IUPAC: InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3 CH$LINK: CAS 52-53-9 CH$LINK: INCHIKEY SGTNSNPWRIOYBX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000014; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylbutylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096263.txt b/BAFG/MSBNK-BAFG-CSL2311096263.txt index a78823fecc3..908e26f257d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096263.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096263.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)C(CCCN(C)CCc1ccc(c(c1)OC)OC)(C#N)c2ccc(c(c2)OC)OC CH$IUPAC: InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3 CH$LINK: CAS 52-53-9 CH$LINK: INCHIKEY SGTNSNPWRIOYBX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000014; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylbutylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096264.txt b/BAFG/MSBNK-BAFG-CSL2311096264.txt index 85e13eb74d0..0d86a085155 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096264.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096264.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)C(CCCN(C)CCc1ccc(c(c1)OC)OC)(C#N)c2ccc(c(c2)OC)OC CH$IUPAC: InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3 CH$LINK: CAS 52-53-9 CH$LINK: INCHIKEY SGTNSNPWRIOYBX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000014; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylbutylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096265.txt b/BAFG/MSBNK-BAFG-CSL2311096265.txt index 43c0a1af19c..1cfb2c38d00 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096265.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096265.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)C(CCCN(C)CCc1ccc(c(c1)OC)OC)(C#N)c2ccc(c(c2)OC)OC CH$IUPAC: InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3 CH$LINK: CAS 52-53-9 CH$LINK: INCHIKEY SGTNSNPWRIOYBX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000014; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylbutylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096266.txt b/BAFG/MSBNK-BAFG-CSL2311096266.txt index ba31a22ade4..55442cd32de 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096266.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096266.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)C(CCCN(C)CCc1ccc(c(c1)OC)OC)(C#N)c2ccc(c(c2)OC)OC CH$IUPAC: InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3 CH$LINK: CAS 52-53-9 CH$LINK: INCHIKEY SGTNSNPWRIOYBX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000014; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylbutylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096267.txt b/BAFG/MSBNK-BAFG-CSL2311096267.txt index 030488931c5..2f6c320c9e8 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096267.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096267.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)C(CCCN(C)CCc1ccc(c(c1)OC)OC)(C#N)c2ccc(c(c2)OC)OC CH$IUPAC: InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3 CH$LINK: CAS 52-53-9 CH$LINK: INCHIKEY SGTNSNPWRIOYBX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000014; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylbutylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096268.txt b/BAFG/MSBNK-BAFG-CSL2311096268.txt index 71cc218e3ea..c615a30819b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096268.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096268.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)C(CCCN(C)CCc1ccc(c(c1)OC)OC)(C#N)c2ccc(c(c2)OC)OC CH$IUPAC: InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3 CH$LINK: CAS 52-53-9 CH$LINK: INCHIKEY SGTNSNPWRIOYBX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000014; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylbutylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096269.txt b/BAFG/MSBNK-BAFG-CSL2311096269.txt index 6b4bb5c385b..aaf2d2ad1a9 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096269.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096269.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)C(CCCN(C)CCc1ccc(c(c1)OC)OC)(C#N)c2ccc(c(c2)OC)OC CH$IUPAC: InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3 CH$LINK: CAS 52-53-9 CH$LINK: INCHIKEY SGTNSNPWRIOYBX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000014; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylbutylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109627.txt b/BAFG/MSBNK-BAFG-CSL231109627.txt index f2f939d0a36..ecf1f94436a 100644 --- a/BAFG/MSBNK-BAFG-CSL231109627.txt +++ b/BAFG/MSBNK-BAFG-CSL231109627.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC[N+](CCCC)(CCCC)Cc1ccccc1 CH$IUPAC: InChI=1S/C19H34N/c1-4-7-15-20(16-8-5-2,17-9-6-3)18-19-13-11-10-12-14-19/h10-14H,4-9,15-18H2,1-3H3/q+1 CH$LINK: CAS 54225-72-8 CH$LINK: INCHIKEY QSRFYFHZPSGRQX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096270.txt b/BAFG/MSBNK-BAFG-CSL2311096270.txt index f293ad4267f..48a8413a2b1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096270.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096270.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)C(CCCN(C)CCc1ccc(c(c1)OC)OC)(C#N)c2ccc(c(c2)OC)OC CH$IUPAC: InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3 CH$LINK: CAS 52-53-9 CH$LINK: INCHIKEY SGTNSNPWRIOYBX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000014; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylbutylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096271.txt b/BAFG/MSBNK-BAFG-CSL2311096271.txt index d90bf8a8c72..6b7810695a4 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096271.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096271.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)C(CCCN(C)CCc1ccc(c(c1)OC)OC)(C#N)c2ccc(c(c2)OC)OC CH$IUPAC: InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3 CH$LINK: CAS 52-53-9 CH$LINK: INCHIKEY SGTNSNPWRIOYBX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000014; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylbutylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096272.txt b/BAFG/MSBNK-BAFG-CSL2311096272.txt index 5bef0ffa06c..1a31739a1db 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096272.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096272.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)C(CCCN(C)CCc1ccc(c(c1)OC)OC)(C#N)c2ccc(c(c2)OC)OC CH$IUPAC: InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3 CH$LINK: CAS 52-53-9 CH$LINK: INCHIKEY SGTNSNPWRIOYBX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000014; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylbutylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096273.txt b/BAFG/MSBNK-BAFG-CSL2311096273.txt index 31a63539b70..5c9aa2443bb 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096273.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096273.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)C(CCCN(C)CCc1ccc(c(c1)OC)OC)(C#N)c2ccc(c(c2)OC)OC CH$IUPAC: InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3 CH$LINK: CAS 52-53-9 CH$LINK: INCHIKEY SGTNSNPWRIOYBX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000014; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylbutylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096274.txt b/BAFG/MSBNK-BAFG-CSL2311096274.txt index e1608ba79d4..792f55ad927 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096274.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096274.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)C(CCCN(C)CCc1ccc(c(c1)OC)OC)(C#N)c2ccc(c(c2)OC)OC CH$IUPAC: InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3 CH$LINK: CAS 52-53-9 CH$LINK: INCHIKEY SGTNSNPWRIOYBX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000014; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylbutylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096275.txt b/BAFG/MSBNK-BAFG-CSL2311096275.txt index cfcfddf6f77..6f69bc9f0b9 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096275.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096275.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)C(CCCN(C)CCc1ccc(c(c1)OC)OC)(C#N)c2ccc(c(c2)OC)OC CH$IUPAC: InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3 CH$LINK: CAS 52-53-9 CH$LINK: INCHIKEY SGTNSNPWRIOYBX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000014; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylbutylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096276.txt b/BAFG/MSBNK-BAFG-CSL2311096276.txt index cf2b2dd9b40..79cf05563da 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096276.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096276.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)C(CCCN(C)CCc1ccc(c(c1)OC)OC)(C#N)c2ccc(c(c2)OC)OC CH$IUPAC: InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3 CH$LINK: CAS 52-53-9 CH$LINK: INCHIKEY SGTNSNPWRIOYBX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000014; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylbutylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096277.txt b/BAFG/MSBNK-BAFG-CSL2311096277.txt index 52fc8dd2206..70b85934eca 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096277.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096277.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNC1=NC(=O)N=C(N)N1 CH$IUPAC: InChI=1S/C5H9N5O/c1-2-7-4-8-3(6)9-5(11)10-4/h2H2,1H3,(H4,6,7,8,9,10,11) CH$LINK: CAS 7313-54-4 CH$LINK: INCHIKEY XRVCXZWINJOORX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004105; Organic compounds; Organoheterocyclic compounds; Triazines; 1,3,5-triazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096278.txt b/BAFG/MSBNK-BAFG-CSL2311096278.txt index 860887ee2a9..7a55ea3a97c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096278.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096278.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNC1=NC(=O)N=C(N)N1 CH$IUPAC: InChI=1S/C5H9N5O/c1-2-7-4-8-3(6)9-5(11)10-4/h2H2,1H3,(H4,6,7,8,9,10,11) CH$LINK: CAS 7313-54-4 CH$LINK: INCHIKEY XRVCXZWINJOORX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004105; Organic compounds; Organoheterocyclic compounds; Triazines; 1,3,5-triazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096279.txt b/BAFG/MSBNK-BAFG-CSL2311096279.txt index 644a772d2b9..a3ec0bddb34 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096279.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096279.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNC1=NC(=O)N=C(N)N1 CH$IUPAC: InChI=1S/C5H9N5O/c1-2-7-4-8-3(6)9-5(11)10-4/h2H2,1H3,(H4,6,7,8,9,10,11) CH$LINK: CAS 7313-54-4 CH$LINK: INCHIKEY XRVCXZWINJOORX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004105; Organic compounds; Organoheterocyclic compounds; Triazines; 1,3,5-triazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109628.txt b/BAFG/MSBNK-BAFG-CSL231109628.txt index b936180c3f2..f526c83d516 100644 --- a/BAFG/MSBNK-BAFG-CSL231109628.txt +++ b/BAFG/MSBNK-BAFG-CSL231109628.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC[N+](CCCC)(CCCC)Cc1ccccc1 CH$IUPAC: InChI=1S/C19H34N/c1-4-7-15-20(16-8-5-2,17-9-6-3)18-19-13-11-10-12-14-19/h10-14H,4-9,15-18H2,1-3H3/q+1 CH$LINK: CAS 54225-72-8 CH$LINK: INCHIKEY QSRFYFHZPSGRQX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096280.txt b/BAFG/MSBNK-BAFG-CSL2311096280.txt index 380edf26cb8..345a501a216 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096280.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096280.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNC1=NC(=O)N=C(N)N1 CH$IUPAC: InChI=1S/C5H9N5O/c1-2-7-4-8-3(6)9-5(11)10-4/h2H2,1H3,(H4,6,7,8,9,10,11) CH$LINK: CAS 7313-54-4 CH$LINK: INCHIKEY XRVCXZWINJOORX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004105; Organic compounds; Organoheterocyclic compounds; Triazines; 1,3,5-triazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096281.txt b/BAFG/MSBNK-BAFG-CSL2311096281.txt index 4a00c429cab..af4faca68ab 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096281.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096281.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNC1=NC(=O)N=C(N)N1 CH$IUPAC: InChI=1S/C5H9N5O/c1-2-7-4-8-3(6)9-5(11)10-4/h2H2,1H3,(H4,6,7,8,9,10,11) CH$LINK: CAS 7313-54-4 CH$LINK: INCHIKEY XRVCXZWINJOORX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004105; Organic compounds; Organoheterocyclic compounds; Triazines; 1,3,5-triazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096282.txt b/BAFG/MSBNK-BAFG-CSL2311096282.txt index e23edd888e4..2ef7e087383 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096282.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096282.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNC1=NC(=O)N=C(N)N1 CH$IUPAC: InChI=1S/C5H9N5O/c1-2-7-4-8-3(6)9-5(11)10-4/h2H2,1H3,(H4,6,7,8,9,10,11) CH$LINK: CAS 7313-54-4 CH$LINK: INCHIKEY XRVCXZWINJOORX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004105; Organic compounds; Organoheterocyclic compounds; Triazines; 1,3,5-triazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096283.txt b/BAFG/MSBNK-BAFG-CSL2311096283.txt index 713df38f81b..48bf2d7f2a9 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096283.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096283.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNC1=NC(=O)N=C(N)N1 CH$IUPAC: InChI=1S/C5H9N5O/c1-2-7-4-8-3(6)9-5(11)10-4/h2H2,1H3,(H4,6,7,8,9,10,11) CH$LINK: CAS 7313-54-4 CH$LINK: INCHIKEY XRVCXZWINJOORX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004105; Organic compounds; Organoheterocyclic compounds; Triazines; 1,3,5-triazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096284.txt b/BAFG/MSBNK-BAFG-CSL2311096284.txt index 9116e10dde3..21c90134b69 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096284.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096284.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNC1=NC(=O)N=C(N)N1 CH$IUPAC: InChI=1S/C5H9N5O/c1-2-7-4-8-3(6)9-5(11)10-4/h2H2,1H3,(H4,6,7,8,9,10,11) CH$LINK: CAS 7313-54-4 CH$LINK: INCHIKEY XRVCXZWINJOORX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004105; Organic compounds; Organoheterocyclic compounds; Triazines; 1,3,5-triazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096285.txt b/BAFG/MSBNK-BAFG-CSL2311096285.txt index 2737d942733..1c07007722f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096285.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096285.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNC1=NC(=O)N=C(N)N1 CH$IUPAC: InChI=1S/C5H9N5O/c1-2-7-4-8-3(6)9-5(11)10-4/h2H2,1H3,(H4,6,7,8,9,10,11) CH$LINK: CAS 7313-54-4 CH$LINK: INCHIKEY XRVCXZWINJOORX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004105; Organic compounds; Organoheterocyclic compounds; Triazines; 1,3,5-triazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096286.txt b/BAFG/MSBNK-BAFG-CSL2311096286.txt index 2ce8c2388db..514f1d651f8 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096286.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096286.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNC1=NC(=O)N=C(N)N1 CH$IUPAC: InChI=1S/C5H9N5O/c1-2-7-4-8-3(6)9-5(11)10-4/h2H2,1H3,(H4,6,7,8,9,10,11) CH$LINK: CAS 7313-54-4 CH$LINK: INCHIKEY XRVCXZWINJOORX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004105; Organic compounds; Organoheterocyclic compounds; Triazines; 1,3,5-triazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096287.txt b/BAFG/MSBNK-BAFG-CSL2311096287.txt index 794573bd149..ce969391ad8 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096287.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096287.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNC1=NC(=O)N=C(N)N1 CH$IUPAC: InChI=1S/C5H9N5O/c1-2-7-4-8-3(6)9-5(11)10-4/h2H2,1H3,(H4,6,7,8,9,10,11) CH$LINK: CAS 7313-54-4 CH$LINK: INCHIKEY XRVCXZWINJOORX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004105; Organic compounds; Organoheterocyclic compounds; Triazines; 1,3,5-triazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096288.txt b/BAFG/MSBNK-BAFG-CSL2311096288.txt index affd43656b0..a44be355cdc 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096288.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096288.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(S[C@@H]2[C@@H](C(N2[C@H]1C(O)=O)=O)NC([C@@H](c3ccc(O)cc3)N)=O)C CH$IUPAC: InChI=1S/C16H19N3O5S/c1-16(2)11(15(23)24)19-13(22)10(14(19)25-16)18-12(21)9(17)7-3-5-8(20)6-4-7/h3-6,9-11,14,20H,17H2,1-2H3,(H,18,21)(H,23,24)/t9-,10-,11+,14-/m1/s1 CH$LINK: CAS 26787-78-0 CH$LINK: INCHIKEY LSQZJLSUYDQPKJ-NJBDSQKTSA-N +CH$LINK: ChemOnt CHEMONTID:0000162; Organic compounds; Organoheterocyclic compounds; Lactams; Beta lactams AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096289.txt b/BAFG/MSBNK-BAFG-CSL2311096289.txt index f9e3e52d16b..84a6e53fccb 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096289.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096289.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(S[C@@H]2[C@@H](C(N2[C@H]1C(O)=O)=O)NC([C@@H](c3ccc(O)cc3)N)=O)C CH$IUPAC: InChI=1S/C16H19N3O5S/c1-16(2)11(15(23)24)19-13(22)10(14(19)25-16)18-12(21)9(17)7-3-5-8(20)6-4-7/h3-6,9-11,14,20H,17H2,1-2H3,(H,18,21)(H,23,24)/t9-,10-,11+,14-/m1/s1 CH$LINK: CAS 26787-78-0 CH$LINK: INCHIKEY LSQZJLSUYDQPKJ-NJBDSQKTSA-N +CH$LINK: ChemOnt CHEMONTID:0000162; Organic compounds; Organoheterocyclic compounds; Lactams; Beta lactams AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109629.txt b/BAFG/MSBNK-BAFG-CSL231109629.txt index 6f312ceb174..2ab721ec608 100644 --- a/BAFG/MSBNK-BAFG-CSL231109629.txt +++ b/BAFG/MSBNK-BAFG-CSL231109629.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC[N+](CCCC)(CCCC)Cc1ccccc1 CH$IUPAC: InChI=1S/C19H34N/c1-4-7-15-20(16-8-5-2,17-9-6-3)18-19-13-11-10-12-14-19/h10-14H,4-9,15-18H2,1-3H3/q+1 CH$LINK: CAS 54225-72-8 CH$LINK: INCHIKEY QSRFYFHZPSGRQX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096290.txt b/BAFG/MSBNK-BAFG-CSL2311096290.txt index 55c627bd8c9..3303b94a4d4 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096290.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096290.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(S[C@@H]2[C@@H](C(N2[C@H]1C(O)=O)=O)NC([C@@H](c3ccc(O)cc3)N)=O)C CH$IUPAC: InChI=1S/C16H19N3O5S/c1-16(2)11(15(23)24)19-13(22)10(14(19)25-16)18-12(21)9(17)7-3-5-8(20)6-4-7/h3-6,9-11,14,20H,17H2,1-2H3,(H,18,21)(H,23,24)/t9-,10-,11+,14-/m1/s1 CH$LINK: CAS 26787-78-0 CH$LINK: INCHIKEY LSQZJLSUYDQPKJ-NJBDSQKTSA-N +CH$LINK: ChemOnt CHEMONTID:0000162; Organic compounds; Organoheterocyclic compounds; Lactams; Beta lactams AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096291.txt b/BAFG/MSBNK-BAFG-CSL2311096291.txt index 5d429fb160d..56192f8dc74 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096291.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096291.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(S[C@@H]2[C@@H](C(N2[C@H]1C(O)=O)=O)NC([C@@H](c3ccc(O)cc3)N)=O)C CH$IUPAC: InChI=1S/C16H19N3O5S/c1-16(2)11(15(23)24)19-13(22)10(14(19)25-16)18-12(21)9(17)7-3-5-8(20)6-4-7/h3-6,9-11,14,20H,17H2,1-2H3,(H,18,21)(H,23,24)/t9-,10-,11+,14-/m1/s1 CH$LINK: CAS 26787-78-0 CH$LINK: INCHIKEY LSQZJLSUYDQPKJ-NJBDSQKTSA-N +CH$LINK: ChemOnt CHEMONTID:0000162; Organic compounds; Organoheterocyclic compounds; Lactams; Beta lactams AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096292.txt b/BAFG/MSBNK-BAFG-CSL2311096292.txt index 80ae0fbed0f..bd943f1cd50 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096292.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096292.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(S[C@@H]2[C@@H](C(N2[C@H]1C(O)=O)=O)NC([C@@H](c3ccc(O)cc3)N)=O)C CH$IUPAC: InChI=1S/C16H19N3O5S/c1-16(2)11(15(23)24)19-13(22)10(14(19)25-16)18-12(21)9(17)7-3-5-8(20)6-4-7/h3-6,9-11,14,20H,17H2,1-2H3,(H,18,21)(H,23,24)/t9-,10-,11+,14-/m1/s1 CH$LINK: CAS 26787-78-0 CH$LINK: INCHIKEY LSQZJLSUYDQPKJ-NJBDSQKTSA-N +CH$LINK: ChemOnt CHEMONTID:0000162; Organic compounds; Organoheterocyclic compounds; Lactams; Beta lactams AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096293.txt b/BAFG/MSBNK-BAFG-CSL2311096293.txt index c533c513cef..a3ee340d86b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096293.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096293.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(S[C@@H]2[C@@H](C(N2[C@H]1C(O)=O)=O)NC([C@@H](c3ccc(O)cc3)N)=O)C CH$IUPAC: InChI=1S/C16H19N3O5S/c1-16(2)11(15(23)24)19-13(22)10(14(19)25-16)18-12(21)9(17)7-3-5-8(20)6-4-7/h3-6,9-11,14,20H,17H2,1-2H3,(H,18,21)(H,23,24)/t9-,10-,11+,14-/m1/s1 CH$LINK: CAS 26787-78-0 CH$LINK: INCHIKEY LSQZJLSUYDQPKJ-NJBDSQKTSA-N +CH$LINK: ChemOnt CHEMONTID:0000162; Organic compounds; Organoheterocyclic compounds; Lactams; Beta lactams AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096294.txt b/BAFG/MSBNK-BAFG-CSL2311096294.txt index f3d6a0a8e8d..47cfc6b6603 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096294.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096294.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(S[C@@H]2[C@@H](C(N2[C@H]1C(O)=O)=O)NC([C@@H](c3ccc(O)cc3)N)=O)C CH$IUPAC: InChI=1S/C16H19N3O5S/c1-16(2)11(15(23)24)19-13(22)10(14(19)25-16)18-12(21)9(17)7-3-5-8(20)6-4-7/h3-6,9-11,14,20H,17H2,1-2H3,(H,18,21)(H,23,24)/t9-,10-,11+,14-/m1/s1 CH$LINK: CAS 26787-78-0 CH$LINK: INCHIKEY LSQZJLSUYDQPKJ-NJBDSQKTSA-N +CH$LINK: ChemOnt CHEMONTID:0000162; Organic compounds; Organoheterocyclic compounds; Lactams; Beta lactams AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096295.txt b/BAFG/MSBNK-BAFG-CSL2311096295.txt index 1c19a8cdb58..65cd7fa4c26 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096295.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096295.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(S[C@@H]2[C@@H](C(N2[C@H]1C(O)=O)=O)NC([C@@H](c3ccc(O)cc3)N)=O)C CH$IUPAC: InChI=1S/C16H19N3O5S/c1-16(2)11(15(23)24)19-13(22)10(14(19)25-16)18-12(21)9(17)7-3-5-8(20)6-4-7/h3-6,9-11,14,20H,17H2,1-2H3,(H,18,21)(H,23,24)/t9-,10-,11+,14-/m1/s1 CH$LINK: CAS 26787-78-0 CH$LINK: INCHIKEY LSQZJLSUYDQPKJ-NJBDSQKTSA-N +CH$LINK: ChemOnt CHEMONTID:0000162; Organic compounds; Organoheterocyclic compounds; Lactams; Beta lactams AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096296.txt b/BAFG/MSBNK-BAFG-CSL2311096296.txt index 4ae3600c900..4c5590ac6c7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096296.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096296.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(S[C@@H]2[C@@H](C(N2[C@H]1C(O)=O)=O)NC([C@@H](c3ccc(O)cc3)N)=O)C CH$IUPAC: InChI=1S/C16H19N3O5S/c1-16(2)11(15(23)24)19-13(22)10(14(19)25-16)18-12(21)9(17)7-3-5-8(20)6-4-7/h3-6,9-11,14,20H,17H2,1-2H3,(H,18,21)(H,23,24)/t9-,10-,11+,14-/m1/s1 CH$LINK: CAS 26787-78-0 CH$LINK: INCHIKEY LSQZJLSUYDQPKJ-NJBDSQKTSA-N +CH$LINK: ChemOnt CHEMONTID:0000162; Organic compounds; Organoheterocyclic compounds; Lactams; Beta lactams AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096297.txt b/BAFG/MSBNK-BAFG-CSL2311096297.txt index c40da7a120f..7fe67c364d1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096297.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096297.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(S[C@@H]2[C@@H](C(N2[C@H]1C(O)=O)=O)NC([C@@H](c3ccc(O)cc3)N)=O)C CH$IUPAC: InChI=1S/C16H19N3O5S/c1-16(2)11(15(23)24)19-13(22)10(14(19)25-16)18-12(21)9(17)7-3-5-8(20)6-4-7/h3-6,9-11,14,20H,17H2,1-2H3,(H,18,21)(H,23,24)/t9-,10-,11+,14-/m1/s1 CH$LINK: CAS 26787-78-0 CH$LINK: INCHIKEY LSQZJLSUYDQPKJ-NJBDSQKTSA-N +CH$LINK: ChemOnt CHEMONTID:0000162; Organic compounds; Organoheterocyclic compounds; Lactams; Beta lactams AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096298.txt b/BAFG/MSBNK-BAFG-CSL2311096298.txt index 8f389027c6c..5414930d619 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096298.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096298.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(S[C@@H]2[C@@H](C(N2[C@H]1C(O)=O)=O)NC([C@@H](c3ccc(O)cc3)N)=O)C CH$IUPAC: InChI=1S/C16H19N3O5S/c1-16(2)11(15(23)24)19-13(22)10(14(19)25-16)18-12(21)9(17)7-3-5-8(20)6-4-7/h3-6,9-11,14,20H,17H2,1-2H3,(H,18,21)(H,23,24)/t9-,10-,11+,14-/m1/s1 CH$LINK: CAS 26787-78-0 CH$LINK: INCHIKEY LSQZJLSUYDQPKJ-NJBDSQKTSA-N +CH$LINK: ChemOnt CHEMONTID:0000162; Organic compounds; Organoheterocyclic compounds; Lactams; Beta lactams AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096299.txt b/BAFG/MSBNK-BAFG-CSL2311096299.txt index 8f25db455b7..3851acf14a1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096299.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096299.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(S[C@@H]2[C@@H](C(N2[C@H]1C(O)=O)=O)NC([C@@H](c3ccc(O)cc3)N)=O)C CH$IUPAC: InChI=1S/C16H19N3O5S/c1-16(2)11(15(23)24)19-13(22)10(14(19)25-16)18-12(21)9(17)7-3-5-8(20)6-4-7/h3-6,9-11,14,20H,17H2,1-2H3,(H,18,21)(H,23,24)/t9-,10-,11+,14-/m1/s1 CH$LINK: CAS 26787-78-0 CH$LINK: INCHIKEY LSQZJLSUYDQPKJ-NJBDSQKTSA-N +CH$LINK: ChemOnt CHEMONTID:0000162; Organic compounds; Organoheterocyclic compounds; Lactams; Beta lactams AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23110963.txt b/BAFG/MSBNK-BAFG-CSL23110963.txt index 36a616645eb..0d533aeda96 100644 --- a/BAFG/MSBNK-BAFG-CSL23110963.txt +++ b/BAFG/MSBNK-BAFG-CSL23110963.txt @@ -13,6 +13,7 @@ CH$EXACT_MASS: 254.1903 CH$SMILES: CC(c1ccccc1)C(c2ccccc2)[N+](C)(C)C CH$IUPAC: InChI=1S/C18H24N/c1-15(16-11-7-5-8-12-16)18(19(2,3)4)17-13-9-6-10-14-17/h5-15,18H,1-4H3/q+1 CH$LINK: INCHIKEY UAMJPHUIMPFLOK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000253; Organic compounds; Phenylpropanoids and polyketides; Stilbenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109630.txt b/BAFG/MSBNK-BAFG-CSL231109630.txt index 9ca7fe575d2..558f4cb68dd 100644 --- a/BAFG/MSBNK-BAFG-CSL231109630.txt +++ b/BAFG/MSBNK-BAFG-CSL231109630.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC[N+](CCCC)(CCCC)Cc1ccccc1 CH$IUPAC: InChI=1S/C19H34N/c1-4-7-15-20(16-8-5-2,17-9-6-3)18-19-13-11-10-12-14-19/h10-14H,4-9,15-18H2,1-3H3/q+1 CH$LINK: CAS 54225-72-8 CH$LINK: INCHIKEY QSRFYFHZPSGRQX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096300.txt b/BAFG/MSBNK-BAFG-CSL2311096300.txt index 4a4eacb610a..8a0c3812696 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096300.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096300.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(S[C@@H]2[C@@H](C(N2[C@H]1C(O)=O)=O)NC([C@@H](c3ccc(O)cc3)N)=O)C CH$IUPAC: InChI=1S/C16H19N3O5S/c1-16(2)11(15(23)24)19-13(22)10(14(19)25-16)18-12(21)9(17)7-3-5-8(20)6-4-7/h3-6,9-11,14,20H,17H2,1-2H3,(H,18,21)(H,23,24)/t9-,10-,11+,14-/m1/s1 CH$LINK: CAS 26787-78-0 CH$LINK: INCHIKEY LSQZJLSUYDQPKJ-NJBDSQKTSA-N +CH$LINK: ChemOnt CHEMONTID:0000162; Organic compounds; Organoheterocyclic compounds; Lactams; Beta lactams AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096301.txt b/BAFG/MSBNK-BAFG-CSL2311096301.txt index f2d3ebfb039..6ad1ba83ece 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096301.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096301.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(S[C@@H]2[C@@H](C(N2[C@H]1C(O)=O)=O)NC([C@@H](c3ccc(O)cc3)N)=O)C CH$IUPAC: InChI=1S/C16H19N3O5S/c1-16(2)11(15(23)24)19-13(22)10(14(19)25-16)18-12(21)9(17)7-3-5-8(20)6-4-7/h3-6,9-11,14,20H,17H2,1-2H3,(H,18,21)(H,23,24)/t9-,10-,11+,14-/m1/s1 CH$LINK: CAS 26787-78-0 CH$LINK: INCHIKEY LSQZJLSUYDQPKJ-NJBDSQKTSA-N +CH$LINK: ChemOnt CHEMONTID:0000162; Organic compounds; Organoheterocyclic compounds; Lactams; Beta lactams AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096302.txt b/BAFG/MSBNK-BAFG-CSL2311096302.txt index dff5d49f4a9..fa0eed7a753 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096302.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096302.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(S[C@@H]2[C@@H](C(N2[C@H]1C(O)=O)=O)NC([C@@H](c3ccc(O)cc3)N)=O)C CH$IUPAC: InChI=1S/C16H19N3O5S/c1-16(2)11(15(23)24)19-13(22)10(14(19)25-16)18-12(21)9(17)7-3-5-8(20)6-4-7/h3-6,9-11,14,20H,17H2,1-2H3,(H,18,21)(H,23,24)/t9-,10-,11+,14-/m1/s1 CH$LINK: CAS 26787-78-0 CH$LINK: INCHIKEY LSQZJLSUYDQPKJ-NJBDSQKTSA-N +CH$LINK: ChemOnt CHEMONTID:0000162; Organic compounds; Organoheterocyclic compounds; Lactams; Beta lactams AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096303.txt b/BAFG/MSBNK-BAFG-CSL2311096303.txt index cd713cbc2f6..9d8c8ff507e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096303.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096303.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(S[C@@H]2[C@@H](C(N2[C@H]1C(O)=O)=O)NC([C@@H](c3ccc(O)cc3)N)=O)C CH$IUPAC: InChI=1S/C16H19N3O5S/c1-16(2)11(15(23)24)19-13(22)10(14(19)25-16)18-12(21)9(17)7-3-5-8(20)6-4-7/h3-6,9-11,14,20H,17H2,1-2H3,(H,18,21)(H,23,24)/t9-,10-,11+,14-/m1/s1 CH$LINK: CAS 26787-78-0 CH$LINK: INCHIKEY LSQZJLSUYDQPKJ-NJBDSQKTSA-N +CH$LINK: ChemOnt CHEMONTID:0000162; Organic compounds; Organoheterocyclic compounds; Lactams; Beta lactams AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096304.txt b/BAFG/MSBNK-BAFG-CSL2311096304.txt index b02d6a9bfac..23f58489ffa 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096304.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096304.txt @@ -15,6 +15,7 @@ CH$SMILES: FC(F)(F)COc1ccc(OCC(F)(F)F)c(c1)C(=O)NCC2CCCCN2 CH$IUPAC: InChI=1S/C17H20F6N2O3/c18-16(19,20)9-27-12-4-5-14(28-10-17(21,22)23)13(7-12)15(26)25-8-11-3-1-2-6-24-11/h4-5,7,11,24H,1-3,6,8-10H2,(H,25,26) CH$LINK: CAS 54143-55-4 CH$LINK: INCHIKEY DJBNUMBKLMJRSA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096305.txt b/BAFG/MSBNK-BAFG-CSL2311096305.txt index b5d1a3c0f8e..ee282419fb7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096305.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096305.txt @@ -15,6 +15,7 @@ CH$SMILES: FC(F)(F)COc1ccc(OCC(F)(F)F)c(c1)C(=O)NCC2CCCCN2 CH$IUPAC: InChI=1S/C17H20F6N2O3/c18-16(19,20)9-27-12-4-5-14(28-10-17(21,22)23)13(7-12)15(26)25-8-11-3-1-2-6-24-11/h4-5,7,11,24H,1-3,6,8-10H2,(H,25,26) CH$LINK: CAS 54143-55-4 CH$LINK: INCHIKEY DJBNUMBKLMJRSA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096306.txt b/BAFG/MSBNK-BAFG-CSL2311096306.txt index 8bc4502376c..d93719d4688 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096306.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096306.txt @@ -15,6 +15,7 @@ CH$SMILES: FC(F)(F)COc1ccc(OCC(F)(F)F)c(c1)C(=O)NCC2CCCCN2 CH$IUPAC: InChI=1S/C17H20F6N2O3/c18-16(19,20)9-27-12-4-5-14(28-10-17(21,22)23)13(7-12)15(26)25-8-11-3-1-2-6-24-11/h4-5,7,11,24H,1-3,6,8-10H2,(H,25,26) CH$LINK: CAS 54143-55-4 CH$LINK: INCHIKEY DJBNUMBKLMJRSA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096307.txt b/BAFG/MSBNK-BAFG-CSL2311096307.txt index 01e4a800536..c9d4446ebd4 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096307.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096307.txt @@ -15,6 +15,7 @@ CH$SMILES: FC(F)(F)COc1ccc(OCC(F)(F)F)c(c1)C(=O)NCC2CCCCN2 CH$IUPAC: InChI=1S/C17H20F6N2O3/c18-16(19,20)9-27-12-4-5-14(28-10-17(21,22)23)13(7-12)15(26)25-8-11-3-1-2-6-24-11/h4-5,7,11,24H,1-3,6,8-10H2,(H,25,26) CH$LINK: CAS 54143-55-4 CH$LINK: INCHIKEY DJBNUMBKLMJRSA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096308.txt b/BAFG/MSBNK-BAFG-CSL2311096308.txt index 4b0efbf5021..32394a795b7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096308.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096308.txt @@ -15,6 +15,7 @@ CH$SMILES: FC(F)(F)COc1ccc(OCC(F)(F)F)c(c1)C(=O)NCC2CCCCN2 CH$IUPAC: InChI=1S/C17H20F6N2O3/c18-16(19,20)9-27-12-4-5-14(28-10-17(21,22)23)13(7-12)15(26)25-8-11-3-1-2-6-24-11/h4-5,7,11,24H,1-3,6,8-10H2,(H,25,26) CH$LINK: CAS 54143-55-4 CH$LINK: INCHIKEY DJBNUMBKLMJRSA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096309.txt b/BAFG/MSBNK-BAFG-CSL2311096309.txt index 95415d602ea..85dd9a53385 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096309.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096309.txt @@ -15,6 +15,7 @@ CH$SMILES: FC(F)(F)COc1ccc(OCC(F)(F)F)c(c1)C(=O)NCC2CCCCN2 CH$IUPAC: InChI=1S/C17H20F6N2O3/c18-16(19,20)9-27-12-4-5-14(28-10-17(21,22)23)13(7-12)15(26)25-8-11-3-1-2-6-24-11/h4-5,7,11,24H,1-3,6,8-10H2,(H,25,26) CH$LINK: CAS 54143-55-4 CH$LINK: INCHIKEY DJBNUMBKLMJRSA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109631.txt b/BAFG/MSBNK-BAFG-CSL231109631.txt index 78ba24facab..6adb34d85a6 100644 --- a/BAFG/MSBNK-BAFG-CSL231109631.txt +++ b/BAFG/MSBNK-BAFG-CSL231109631.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC[N+](CCCC)(CCCC)Cc1ccccc1 CH$IUPAC: InChI=1S/C19H34N/c1-4-7-15-20(16-8-5-2,17-9-6-3)18-19-13-11-10-12-14-19/h10-14H,4-9,15-18H2,1-3H3/q+1 CH$LINK: CAS 54225-72-8 CH$LINK: INCHIKEY QSRFYFHZPSGRQX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096310.txt b/BAFG/MSBNK-BAFG-CSL2311096310.txt index 576f9e12c33..36ff70e76a5 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096310.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096310.txt @@ -15,6 +15,7 @@ CH$SMILES: FC(F)(F)COc1ccc(OCC(F)(F)F)c(c1)C(=O)NCC2CCCCN2 CH$IUPAC: InChI=1S/C17H20F6N2O3/c18-16(19,20)9-27-12-4-5-14(28-10-17(21,22)23)13(7-12)15(26)25-8-11-3-1-2-6-24-11/h4-5,7,11,24H,1-3,6,8-10H2,(H,25,26) CH$LINK: CAS 54143-55-4 CH$LINK: INCHIKEY DJBNUMBKLMJRSA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096311.txt b/BAFG/MSBNK-BAFG-CSL2311096311.txt index d47c37c25f3..594881d02a3 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096311.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096311.txt @@ -15,6 +15,7 @@ CH$SMILES: FC(F)(F)COc1ccc(OCC(F)(F)F)c(c1)C(=O)NCC2CCCCN2 CH$IUPAC: InChI=1S/C17H20F6N2O3/c18-16(19,20)9-27-12-4-5-14(28-10-17(21,22)23)13(7-12)15(26)25-8-11-3-1-2-6-24-11/h4-5,7,11,24H,1-3,6,8-10H2,(H,25,26) CH$LINK: CAS 54143-55-4 CH$LINK: INCHIKEY DJBNUMBKLMJRSA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096312.txt b/BAFG/MSBNK-BAFG-CSL2311096312.txt index b645eebd706..a0125f99ce1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096312.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096312.txt @@ -15,6 +15,7 @@ CH$SMILES: FC(F)(F)COc1ccc(OCC(F)(F)F)c(c1)C(=O)NCC2CCCCN2 CH$IUPAC: InChI=1S/C17H20F6N2O3/c18-16(19,20)9-27-12-4-5-14(28-10-17(21,22)23)13(7-12)15(26)25-8-11-3-1-2-6-24-11/h4-5,7,11,24H,1-3,6,8-10H2,(H,25,26) CH$LINK: CAS 54143-55-4 CH$LINK: INCHIKEY DJBNUMBKLMJRSA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096313.txt b/BAFG/MSBNK-BAFG-CSL2311096313.txt index 6f8ba7b1113..f438f510196 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096313.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096313.txt @@ -15,6 +15,7 @@ CH$SMILES: FC(F)(F)COc1ccc(OCC(F)(F)F)c(c1)C(=O)NCC2CCCCN2 CH$IUPAC: InChI=1S/C17H20F6N2O3/c18-16(19,20)9-27-12-4-5-14(28-10-17(21,22)23)13(7-12)15(26)25-8-11-3-1-2-6-24-11/h4-5,7,11,24H,1-3,6,8-10H2,(H,25,26) CH$LINK: CAS 54143-55-4 CH$LINK: INCHIKEY DJBNUMBKLMJRSA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096314.txt b/BAFG/MSBNK-BAFG-CSL2311096314.txt index a9daaf71e68..a62dee649f6 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096314.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096314.txt @@ -15,6 +15,7 @@ CH$SMILES: FC(F)(F)COc1ccc(OCC(F)(F)F)c(c1)C(=O)NCC2CCCCN2 CH$IUPAC: InChI=1S/C17H20F6N2O3/c18-16(19,20)9-27-12-4-5-14(28-10-17(21,22)23)13(7-12)15(26)25-8-11-3-1-2-6-24-11/h4-5,7,11,24H,1-3,6,8-10H2,(H,25,26) CH$LINK: CAS 54143-55-4 CH$LINK: INCHIKEY DJBNUMBKLMJRSA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096315.txt b/BAFG/MSBNK-BAFG-CSL2311096315.txt index 543ce2e0a31..c2a797c82a6 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096315.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096315.txt @@ -15,6 +15,7 @@ CH$SMILES: FC(F)(F)COc1ccc(OCC(F)(F)F)c(c1)C(=O)NCC2CCCCN2 CH$IUPAC: InChI=1S/C17H20F6N2O3/c18-16(19,20)9-27-12-4-5-14(28-10-17(21,22)23)13(7-12)15(26)25-8-11-3-1-2-6-24-11/h4-5,7,11,24H,1-3,6,8-10H2,(H,25,26) CH$LINK: CAS 54143-55-4 CH$LINK: INCHIKEY DJBNUMBKLMJRSA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096316.txt b/BAFG/MSBNK-BAFG-CSL2311096316.txt index 069edcb24a2..379efb39cb1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096316.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096316.txt @@ -15,6 +15,7 @@ CH$SMILES: FC(F)(F)COc1ccc(OCC(F)(F)F)c(c1)C(=O)NCC2CCCCN2 CH$IUPAC: InChI=1S/C17H20F6N2O3/c18-16(19,20)9-27-12-4-5-14(28-10-17(21,22)23)13(7-12)15(26)25-8-11-3-1-2-6-24-11/h4-5,7,11,24H,1-3,6,8-10H2,(H,25,26) CH$LINK: CAS 54143-55-4 CH$LINK: INCHIKEY DJBNUMBKLMJRSA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096317.txt b/BAFG/MSBNK-BAFG-CSL2311096317.txt index f20479e66bd..b8be1c6d75b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096317.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096317.txt @@ -15,6 +15,7 @@ CH$SMILES: FC(F)(F)COc1ccc(OCC(F)(F)F)c(c1)C(=O)NCC2CCCCN2 CH$IUPAC: InChI=1S/C17H20F6N2O3/c18-16(19,20)9-27-12-4-5-14(28-10-17(21,22)23)13(7-12)15(26)25-8-11-3-1-2-6-24-11/h4-5,7,11,24H,1-3,6,8-10H2,(H,25,26) CH$LINK: CAS 54143-55-4 CH$LINK: INCHIKEY DJBNUMBKLMJRSA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096318.txt b/BAFG/MSBNK-BAFG-CSL2311096318.txt index 22d2ce23bbd..d76c392a199 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096318.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096318.txt @@ -15,6 +15,7 @@ CH$SMILES: FC(F)(F)COc1ccc(OCC(F)(F)F)c(c1)C(=O)NCC2CCCCN2 CH$IUPAC: InChI=1S/C17H20F6N2O3/c18-16(19,20)9-27-12-4-5-14(28-10-17(21,22)23)13(7-12)15(26)25-8-11-3-1-2-6-24-11/h4-5,7,11,24H,1-3,6,8-10H2,(H,25,26) CH$LINK: CAS 54143-55-4 CH$LINK: INCHIKEY DJBNUMBKLMJRSA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096319.txt b/BAFG/MSBNK-BAFG-CSL2311096319.txt index 6363856446e..14bd1080e48 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096319.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096319.txt @@ -15,6 +15,7 @@ CH$SMILES: FC(F)(F)COc1ccc(OCC(F)(F)F)c(c1)C(=O)NCC2CCCCN2 CH$IUPAC: InChI=1S/C17H20F6N2O3/c18-16(19,20)9-27-12-4-5-14(28-10-17(21,22)23)13(7-12)15(26)25-8-11-3-1-2-6-24-11/h4-5,7,11,24H,1-3,6,8-10H2,(H,25,26) CH$LINK: CAS 54143-55-4 CH$LINK: INCHIKEY DJBNUMBKLMJRSA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109632.txt b/BAFG/MSBNK-BAFG-CSL231109632.txt index 9831248d12f..20814cb1f47 100644 --- a/BAFG/MSBNK-BAFG-CSL231109632.txt +++ b/BAFG/MSBNK-BAFG-CSL231109632.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC[N+](CCCC)(CCCC)Cc1ccccc1 CH$IUPAC: InChI=1S/C19H34N/c1-4-7-15-20(16-8-5-2,17-9-6-3)18-19-13-11-10-12-14-19/h10-14H,4-9,15-18H2,1-3H3/q+1 CH$LINK: CAS 54225-72-8 CH$LINK: INCHIKEY QSRFYFHZPSGRQX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096320.txt b/BAFG/MSBNK-BAFG-CSL2311096320.txt index 440e42cd92c..2ead6635f3d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096320.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096320.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C(=O)NC1=CC=CC=C1)O CH$IUPAC: InChI=1S/C9H11NO2/c1-7(11)9(12)10-8-5-3-2-4-6-8/h2-7,11H,1H3,(H,10,12) CH$LINK: CAS 6252-10-4 CH$LINK: INCHIKEY NXHFPNVCAZMTSG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096321.txt b/BAFG/MSBNK-BAFG-CSL2311096321.txt index ce2be3321cb..8b7521e3c79 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096321.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096321.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C(=O)NC1=CC=CC=C1)O CH$IUPAC: InChI=1S/C9H11NO2/c1-7(11)9(12)10-8-5-3-2-4-6-8/h2-7,11H,1H3,(H,10,12) CH$LINK: CAS 6252-10-4 CH$LINK: INCHIKEY NXHFPNVCAZMTSG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096322.txt b/BAFG/MSBNK-BAFG-CSL2311096322.txt index fd88a20d8f2..47983bb1184 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096322.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096322.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C(=O)NC1=CC=CC=C1)O CH$IUPAC: InChI=1S/C9H11NO2/c1-7(11)9(12)10-8-5-3-2-4-6-8/h2-7,11H,1H3,(H,10,12) CH$LINK: CAS 6252-10-4 CH$LINK: INCHIKEY NXHFPNVCAZMTSG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096323.txt b/BAFG/MSBNK-BAFG-CSL2311096323.txt index e701c045d94..e5ee6c13b5a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096323.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096323.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C(=O)NC1=CC=CC=C1)O CH$IUPAC: InChI=1S/C9H11NO2/c1-7(11)9(12)10-8-5-3-2-4-6-8/h2-7,11H,1H3,(H,10,12) CH$LINK: CAS 6252-10-4 CH$LINK: INCHIKEY NXHFPNVCAZMTSG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096324.txt b/BAFG/MSBNK-BAFG-CSL2311096324.txt index af5097e3302..0b6ce8ce238 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096324.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096324.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C(=O)NC1=CC=CC=C1)O CH$IUPAC: InChI=1S/C9H11NO2/c1-7(11)9(12)10-8-5-3-2-4-6-8/h2-7,11H,1H3,(H,10,12) CH$LINK: CAS 6252-10-4 CH$LINK: INCHIKEY NXHFPNVCAZMTSG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096325.txt b/BAFG/MSBNK-BAFG-CSL2311096325.txt index c2a350eddca..ca03dc2aed0 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096325.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096325.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C(=O)NC1=CC=CC=C1)O CH$IUPAC: InChI=1S/C9H11NO2/c1-7(11)9(12)10-8-5-3-2-4-6-8/h2-7,11H,1H3,(H,10,12) CH$LINK: CAS 6252-10-4 CH$LINK: INCHIKEY NXHFPNVCAZMTSG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096326.txt b/BAFG/MSBNK-BAFG-CSL2311096326.txt index 89091e0bb1c..7f6d474722b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096326.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096326.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C(=O)NC1=CC=CC=C1)O CH$IUPAC: InChI=1S/C9H11NO2/c1-7(11)9(12)10-8-5-3-2-4-6-8/h2-7,11H,1H3,(H,10,12) CH$LINK: CAS 6252-10-4 CH$LINK: INCHIKEY NXHFPNVCAZMTSG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096327.txt b/BAFG/MSBNK-BAFG-CSL2311096327.txt index dc3c2d218d7..350d77b13cb 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096327.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096327.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C(=O)NC1=CC=CC=C1)O CH$IUPAC: InChI=1S/C9H11NO2/c1-7(11)9(12)10-8-5-3-2-4-6-8/h2-7,11H,1H3,(H,10,12) CH$LINK: CAS 6252-10-4 CH$LINK: INCHIKEY NXHFPNVCAZMTSG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096328.txt b/BAFG/MSBNK-BAFG-CSL2311096328.txt index 846866e5ddc..2684371edd9 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096328.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096328.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C(=O)NC1=CC=CC=C1)O CH$IUPAC: InChI=1S/C9H11NO2/c1-7(11)9(12)10-8-5-3-2-4-6-8/h2-7,11H,1H3,(H,10,12) CH$LINK: CAS 6252-10-4 CH$LINK: INCHIKEY NXHFPNVCAZMTSG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096329.txt b/BAFG/MSBNK-BAFG-CSL2311096329.txt index 24a4a0a1b60..c0762b82105 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096329.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096329.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C(=O)NC1=CC=CC=C1)O CH$IUPAC: InChI=1S/C9H11NO2/c1-7(11)9(12)10-8-5-3-2-4-6-8/h2-7,11H,1H3,(H,10,12) CH$LINK: CAS 6252-10-4 CH$LINK: INCHIKEY NXHFPNVCAZMTSG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109633.txt b/BAFG/MSBNK-BAFG-CSL231109633.txt index 2d9783021b7..6b3e39dba58 100644 --- a/BAFG/MSBNK-BAFG-CSL231109633.txt +++ b/BAFG/MSBNK-BAFG-CSL231109633.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC[N+](CCCC)(CCCC)Cc1ccccc1 CH$IUPAC: InChI=1S/C19H34N/c1-4-7-15-20(16-8-5-2,17-9-6-3)18-19-13-11-10-12-14-19/h10-14H,4-9,15-18H2,1-3H3/q+1 CH$LINK: CAS 54225-72-8 CH$LINK: INCHIKEY QSRFYFHZPSGRQX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096330.txt b/BAFG/MSBNK-BAFG-CSL2311096330.txt index 20985bfae4e..987de12d016 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096330.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096330.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C(=O)NC1=CC=CC=C1)O CH$IUPAC: InChI=1S/C9H11NO2/c1-7(11)9(12)10-8-5-3-2-4-6-8/h2-7,11H,1H3,(H,10,12) CH$LINK: CAS 6252-10-4 CH$LINK: INCHIKEY NXHFPNVCAZMTSG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096331.txt b/BAFG/MSBNK-BAFG-CSL2311096331.txt index 78615faf4a6..85f72b7fa4f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096331.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096331.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(CC)O[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)N)C(=O)OCC CH$IUPAC: InChI=1S/C16H28N2O4/c1-5-12(6-2)22-14-9-11(16(20)21-7-3)8-13(17)15(14)18-10(4)19/h9,12-15H,5-8,17H2,1-4H3,(H,18,19)/t13-,14+,15+/m0/s1 CH$LINK: CAS 196618-13-0 CH$LINK: INCHIKEY VSZGPKBBMSAYNT-RRFJBIMHSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096332.txt b/BAFG/MSBNK-BAFG-CSL2311096332.txt index 3ee564ff006..03d97b4ed79 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096332.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096332.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(CC)O[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)N)C(=O)OCC CH$IUPAC: InChI=1S/C16H28N2O4/c1-5-12(6-2)22-14-9-11(16(20)21-7-3)8-13(17)15(14)18-10(4)19/h9,12-15H,5-8,17H2,1-4H3,(H,18,19)/t13-,14+,15+/m0/s1 CH$LINK: CAS 196618-13-0 CH$LINK: INCHIKEY VSZGPKBBMSAYNT-RRFJBIMHSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096333.txt b/BAFG/MSBNK-BAFG-CSL2311096333.txt index 3dcbaf53448..b5a295b1835 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096333.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096333.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(CC)O[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)N)C(=O)OCC CH$IUPAC: InChI=1S/C16H28N2O4/c1-5-12(6-2)22-14-9-11(16(20)21-7-3)8-13(17)15(14)18-10(4)19/h9,12-15H,5-8,17H2,1-4H3,(H,18,19)/t13-,14+,15+/m0/s1 CH$LINK: CAS 196618-13-0 CH$LINK: INCHIKEY VSZGPKBBMSAYNT-RRFJBIMHSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096334.txt b/BAFG/MSBNK-BAFG-CSL2311096334.txt index 5a01e90b2e2..54ed2b2ff4a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096334.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096334.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(CC)O[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)N)C(=O)OCC CH$IUPAC: InChI=1S/C16H28N2O4/c1-5-12(6-2)22-14-9-11(16(20)21-7-3)8-13(17)15(14)18-10(4)19/h9,12-15H,5-8,17H2,1-4H3,(H,18,19)/t13-,14+,15+/m0/s1 CH$LINK: CAS 196618-13-0 CH$LINK: INCHIKEY VSZGPKBBMSAYNT-RRFJBIMHSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096335.txt b/BAFG/MSBNK-BAFG-CSL2311096335.txt index 29ce2e8809c..66b9ece33a7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096335.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096335.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(CC)O[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)N)C(=O)OCC CH$IUPAC: InChI=1S/C16H28N2O4/c1-5-12(6-2)22-14-9-11(16(20)21-7-3)8-13(17)15(14)18-10(4)19/h9,12-15H,5-8,17H2,1-4H3,(H,18,19)/t13-,14+,15+/m0/s1 CH$LINK: CAS 196618-13-0 CH$LINK: INCHIKEY VSZGPKBBMSAYNT-RRFJBIMHSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096336.txt b/BAFG/MSBNK-BAFG-CSL2311096336.txt index ab01dff1b6e..f18c981fc6b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096336.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096336.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(CC)O[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)N)C(=O)OCC CH$IUPAC: InChI=1S/C16H28N2O4/c1-5-12(6-2)22-14-9-11(16(20)21-7-3)8-13(17)15(14)18-10(4)19/h9,12-15H,5-8,17H2,1-4H3,(H,18,19)/t13-,14+,15+/m0/s1 CH$LINK: CAS 196618-13-0 CH$LINK: INCHIKEY VSZGPKBBMSAYNT-RRFJBIMHSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096337.txt b/BAFG/MSBNK-BAFG-CSL2311096337.txt index 0e16f3a91c6..d2df1c4f7ef 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096337.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096337.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(CC)O[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)N)C(=O)OCC CH$IUPAC: InChI=1S/C16H28N2O4/c1-5-12(6-2)22-14-9-11(16(20)21-7-3)8-13(17)15(14)18-10(4)19/h9,12-15H,5-8,17H2,1-4H3,(H,18,19)/t13-,14+,15+/m0/s1 CH$LINK: CAS 196618-13-0 CH$LINK: INCHIKEY VSZGPKBBMSAYNT-RRFJBIMHSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096338.txt b/BAFG/MSBNK-BAFG-CSL2311096338.txt index 4b71fb5ac3d..f51ee9b0310 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096338.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096338.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(CC)O[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)N)C(=O)OCC CH$IUPAC: InChI=1S/C16H28N2O4/c1-5-12(6-2)22-14-9-11(16(20)21-7-3)8-13(17)15(14)18-10(4)19/h9,12-15H,5-8,17H2,1-4H3,(H,18,19)/t13-,14+,15+/m0/s1 CH$LINK: CAS 196618-13-0 CH$LINK: INCHIKEY VSZGPKBBMSAYNT-RRFJBIMHSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096339.txt b/BAFG/MSBNK-BAFG-CSL2311096339.txt index ac49790777b..2674faa31f7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096339.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096339.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(CC)O[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)N)C(=O)OCC CH$IUPAC: InChI=1S/C16H28N2O4/c1-5-12(6-2)22-14-9-11(16(20)21-7-3)8-13(17)15(14)18-10(4)19/h9,12-15H,5-8,17H2,1-4H3,(H,18,19)/t13-,14+,15+/m0/s1 CH$LINK: CAS 196618-13-0 CH$LINK: INCHIKEY VSZGPKBBMSAYNT-RRFJBIMHSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109634.txt b/BAFG/MSBNK-BAFG-CSL231109634.txt index ec1e783d3e3..0150e0c7f07 100644 --- a/BAFG/MSBNK-BAFG-CSL231109634.txt +++ b/BAFG/MSBNK-BAFG-CSL231109634.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC[N+](CCCC)(CCCC)Cc1ccccc1 CH$IUPAC: InChI=1S/C19H34N/c1-4-7-15-20(16-8-5-2,17-9-6-3)18-19-13-11-10-12-14-19/h10-14H,4-9,15-18H2,1-3H3/q+1 CH$LINK: CAS 54225-72-8 CH$LINK: INCHIKEY QSRFYFHZPSGRQX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096340.txt b/BAFG/MSBNK-BAFG-CSL2311096340.txt index 83093149ceb..9dd85a49968 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096340.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096340.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(CC)O[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)N)C(=O)OCC CH$IUPAC: InChI=1S/C16H28N2O4/c1-5-12(6-2)22-14-9-11(16(20)21-7-3)8-13(17)15(14)18-10(4)19/h9,12-15H,5-8,17H2,1-4H3,(H,18,19)/t13-,14+,15+/m0/s1 CH$LINK: CAS 196618-13-0 CH$LINK: INCHIKEY VSZGPKBBMSAYNT-RRFJBIMHSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096341.txt b/BAFG/MSBNK-BAFG-CSL2311096341.txt index f2d2dff6ab8..fe8ad6938c6 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096341.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096341.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(CC)O[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)N)C(=O)OCC CH$IUPAC: InChI=1S/C16H28N2O4/c1-5-12(6-2)22-14-9-11(16(20)21-7-3)8-13(17)15(14)18-10(4)19/h9,12-15H,5-8,17H2,1-4H3,(H,18,19)/t13-,14+,15+/m0/s1 CH$LINK: CAS 196618-13-0 CH$LINK: INCHIKEY VSZGPKBBMSAYNT-RRFJBIMHSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096342.txt b/BAFG/MSBNK-BAFG-CSL2311096342.txt index 5dfd9deb4b7..c3529647918 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096342.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096342.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(CC)O[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)N)C(=O)OCC CH$IUPAC: InChI=1S/C16H28N2O4/c1-5-12(6-2)22-14-9-11(16(20)21-7-3)8-13(17)15(14)18-10(4)19/h9,12-15H,5-8,17H2,1-4H3,(H,18,19)/t13-,14+,15+/m0/s1 CH$LINK: CAS 196618-13-0 CH$LINK: INCHIKEY VSZGPKBBMSAYNT-RRFJBIMHSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096343.txt b/BAFG/MSBNK-BAFG-CSL2311096343.txt index 414c9c1d8a4..f4c4555adeb 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096343.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096343.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(CC)O[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)N)C(=O)OCC CH$IUPAC: InChI=1S/C16H28N2O4/c1-5-12(6-2)22-14-9-11(16(20)21-7-3)8-13(17)15(14)18-10(4)19/h9,12-15H,5-8,17H2,1-4H3,(H,18,19)/t13-,14+,15+/m0/s1 CH$LINK: CAS 196618-13-0 CH$LINK: INCHIKEY VSZGPKBBMSAYNT-RRFJBIMHSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096344.txt b/BAFG/MSBNK-BAFG-CSL2311096344.txt index 671a5e2611e..2bf789f5c1f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096344.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096344.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(CC)O[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)N)C(=O)OCC CH$IUPAC: InChI=1S/C16H28N2O4/c1-5-12(6-2)22-14-9-11(16(20)21-7-3)8-13(17)15(14)18-10(4)19/h9,12-15H,5-8,17H2,1-4H3,(H,18,19)/t13-,14+,15+/m0/s1 CH$LINK: CAS 196618-13-0 CH$LINK: INCHIKEY VSZGPKBBMSAYNT-RRFJBIMHSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096345.txt b/BAFG/MSBNK-BAFG-CSL2311096345.txt index b49507f85b4..2bac990c1d3 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096345.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096345.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(CC)O[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)N)C(=O)OCC CH$IUPAC: InChI=1S/C16H28N2O4/c1-5-12(6-2)22-14-9-11(16(20)21-7-3)8-13(17)15(14)18-10(4)19/h9,12-15H,5-8,17H2,1-4H3,(H,18,19)/t13-,14+,15+/m0/s1 CH$LINK: CAS 196618-13-0 CH$LINK: INCHIKEY VSZGPKBBMSAYNT-RRFJBIMHSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096346.txt b/BAFG/MSBNK-BAFG-CSL2311096346.txt index cc2649af3ee..05e565673f1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096346.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096346.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(CC)O[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)N)C(=O)OCC CH$IUPAC: InChI=1S/C16H28N2O4/c1-5-12(6-2)22-14-9-11(16(20)21-7-3)8-13(17)15(14)18-10(4)19/h9,12-15H,5-8,17H2,1-4H3,(H,18,19)/t13-,14+,15+/m0/s1 CH$LINK: CAS 196618-13-0 CH$LINK: INCHIKEY VSZGPKBBMSAYNT-RRFJBIMHSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096347.txt b/BAFG/MSBNK-BAFG-CSL2311096347.txt index a1d258f6e32..7a63c2a3f59 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096347.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096347.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1ccc(c(c1Cl)Nc2ccccc2C(=O)O)Cl CH$IUPAC: InChI=1S/C14H11Cl2NO2/c1-8-6-7-10(15)13(12(8)16)17-11-5-3-2-4-9(11)14(18)19/h2-7,17H,1H3,(H,18,19) CH$LINK: CAS 644-62-2 CH$LINK: INCHIKEY SBDNJUWAMKYJOX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096348.txt b/BAFG/MSBNK-BAFG-CSL2311096348.txt index a83622492ee..84329dbd544 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096348.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096348.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1ccc(c(c1Cl)Nc2ccccc2C(=O)O)Cl CH$IUPAC: InChI=1S/C14H11Cl2NO2/c1-8-6-7-10(15)13(12(8)16)17-11-5-3-2-4-9(11)14(18)19/h2-7,17H,1H3,(H,18,19) CH$LINK: CAS 644-62-2 CH$LINK: INCHIKEY SBDNJUWAMKYJOX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096349.txt b/BAFG/MSBNK-BAFG-CSL2311096349.txt index 8c012daf95c..0931d04fc76 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096349.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096349.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1ccc(c(c1Cl)Nc2ccccc2C(=O)O)Cl CH$IUPAC: InChI=1S/C14H11Cl2NO2/c1-8-6-7-10(15)13(12(8)16)17-11-5-3-2-4-9(11)14(18)19/h2-7,17H,1H3,(H,18,19) CH$LINK: CAS 644-62-2 CH$LINK: INCHIKEY SBDNJUWAMKYJOX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109635.txt b/BAFG/MSBNK-BAFG-CSL231109635.txt index 41d14c01e34..09c0ab358fb 100644 --- a/BAFG/MSBNK-BAFG-CSL231109635.txt +++ b/BAFG/MSBNK-BAFG-CSL231109635.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC[N+](CCCC)(CCCC)Cc1ccccc1 CH$IUPAC: InChI=1S/C19H34N/c1-4-7-15-20(16-8-5-2,17-9-6-3)18-19-13-11-10-12-14-19/h10-14H,4-9,15-18H2,1-3H3/q+1 CH$LINK: CAS 54225-72-8 CH$LINK: INCHIKEY QSRFYFHZPSGRQX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096350.txt b/BAFG/MSBNK-BAFG-CSL2311096350.txt index be44985e53e..d0102072174 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096350.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096350.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1ccc(c(c1Cl)Nc2ccccc2C(=O)O)Cl CH$IUPAC: InChI=1S/C14H11Cl2NO2/c1-8-6-7-10(15)13(12(8)16)17-11-5-3-2-4-9(11)14(18)19/h2-7,17H,1H3,(H,18,19) CH$LINK: CAS 644-62-2 CH$LINK: INCHIKEY SBDNJUWAMKYJOX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096351.txt b/BAFG/MSBNK-BAFG-CSL2311096351.txt index b27c621c5f1..331ced9ad42 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096351.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096351.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1ccc(c(c1Cl)Nc2ccccc2C(=O)O)Cl CH$IUPAC: InChI=1S/C14H11Cl2NO2/c1-8-6-7-10(15)13(12(8)16)17-11-5-3-2-4-9(11)14(18)19/h2-7,17H,1H3,(H,18,19) CH$LINK: CAS 644-62-2 CH$LINK: INCHIKEY SBDNJUWAMKYJOX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096352.txt b/BAFG/MSBNK-BAFG-CSL2311096352.txt index 62cd8d83cc0..8e5bd716b6c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096352.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096352.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1ccc(c(c1Cl)Nc2ccccc2C(=O)O)Cl CH$IUPAC: InChI=1S/C14H11Cl2NO2/c1-8-6-7-10(15)13(12(8)16)17-11-5-3-2-4-9(11)14(18)19/h2-7,17H,1H3,(H,18,19) CH$LINK: CAS 644-62-2 CH$LINK: INCHIKEY SBDNJUWAMKYJOX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096353.txt b/BAFG/MSBNK-BAFG-CSL2311096353.txt index ae4d66b98e8..c9ca6eb92c7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096353.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096353.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1ccc(c(c1Cl)Nc2ccccc2C(=O)O)Cl CH$IUPAC: InChI=1S/C14H11Cl2NO2/c1-8-6-7-10(15)13(12(8)16)17-11-5-3-2-4-9(11)14(18)19/h2-7,17H,1H3,(H,18,19) CH$LINK: CAS 644-62-2 CH$LINK: INCHIKEY SBDNJUWAMKYJOX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096354.txt b/BAFG/MSBNK-BAFG-CSL2311096354.txt index 88d3faade93..b1b5b1997ae 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096354.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096354.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1ccc(c(c1Cl)Nc2ccccc2C(=O)O)Cl CH$IUPAC: InChI=1S/C14H11Cl2NO2/c1-8-6-7-10(15)13(12(8)16)17-11-5-3-2-4-9(11)14(18)19/h2-7,17H,1H3,(H,18,19) CH$LINK: CAS 644-62-2 CH$LINK: INCHIKEY SBDNJUWAMKYJOX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096355.txt b/BAFG/MSBNK-BAFG-CSL2311096355.txt index ebab6c2d8b5..8f754791d97 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096355.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096355.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1ccc(c(c1Cl)Nc2ccccc2C(=O)O)Cl CH$IUPAC: InChI=1S/C14H11Cl2NO2/c1-8-6-7-10(15)13(12(8)16)17-11-5-3-2-4-9(11)14(18)19/h2-7,17H,1H3,(H,18,19) CH$LINK: CAS 644-62-2 CH$LINK: INCHIKEY SBDNJUWAMKYJOX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096356.txt b/BAFG/MSBNK-BAFG-CSL2311096356.txt index 31ad383e05a..ca917bf7d46 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096356.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096356.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1ccc(c(c1Cl)Nc2ccccc2C(=O)O)Cl CH$IUPAC: InChI=1S/C14H11Cl2NO2/c1-8-6-7-10(15)13(12(8)16)17-11-5-3-2-4-9(11)14(18)19/h2-7,17H,1H3,(H,18,19) CH$LINK: CAS 644-62-2 CH$LINK: INCHIKEY SBDNJUWAMKYJOX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096357.txt b/BAFG/MSBNK-BAFG-CSL2311096357.txt index 75decec070e..ee767743730 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096357.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096357.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1ccc(c(c1Cl)Nc2ccccc2C(=O)O)Cl CH$IUPAC: InChI=1S/C14H11Cl2NO2/c1-8-6-7-10(15)13(12(8)16)17-11-5-3-2-4-9(11)14(18)19/h2-7,17H,1H3,(H,18,19) CH$LINK: CAS 644-62-2 CH$LINK: INCHIKEY SBDNJUWAMKYJOX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096358.txt b/BAFG/MSBNK-BAFG-CSL2311096358.txt index b56062ad60e..caf9df6c0ac 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096358.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096358.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1ccc(c(c1Cl)Nc2ccccc2C(=O)O)Cl CH$IUPAC: InChI=1S/C14H11Cl2NO2/c1-8-6-7-10(15)13(12(8)16)17-11-5-3-2-4-9(11)14(18)19/h2-7,17H,1H3,(H,18,19) CH$LINK: CAS 644-62-2 CH$LINK: INCHIKEY SBDNJUWAMKYJOX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096359.txt b/BAFG/MSBNK-BAFG-CSL2311096359.txt index f7400b89819..0524d3981cd 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096359.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096359.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1ccc(c(c1Cl)Nc2ccccc2C(=O)O)Cl CH$IUPAC: InChI=1S/C14H11Cl2NO2/c1-8-6-7-10(15)13(12(8)16)17-11-5-3-2-4-9(11)14(18)19/h2-7,17H,1H3,(H,18,19) CH$LINK: CAS 644-62-2 CH$LINK: INCHIKEY SBDNJUWAMKYJOX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109636.txt b/BAFG/MSBNK-BAFG-CSL231109636.txt index ee86042dba1..6c949a3a1ac 100644 --- a/BAFG/MSBNK-BAFG-CSL231109636.txt +++ b/BAFG/MSBNK-BAFG-CSL231109636.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC[N+](CCCC)(CCCC)Cc1ccccc1 CH$IUPAC: InChI=1S/C19H34N/c1-4-7-15-20(16-8-5-2,17-9-6-3)18-19-13-11-10-12-14-19/h10-14H,4-9,15-18H2,1-3H3/q+1 CH$LINK: CAS 54225-72-8 CH$LINK: INCHIKEY QSRFYFHZPSGRQX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096360.txt b/BAFG/MSBNK-BAFG-CSL2311096360.txt index c6186d32d7b..26b2c3cc01c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096360.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096360.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1ccc(c(c1Cl)Nc2ccccc2C(=O)O)Cl CH$IUPAC: InChI=1S/C14H11Cl2NO2/c1-8-6-7-10(15)13(12(8)16)17-11-5-3-2-4-9(11)14(18)19/h2-7,17H,1H3,(H,18,19) CH$LINK: CAS 644-62-2 CH$LINK: INCHIKEY SBDNJUWAMKYJOX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096361.txt b/BAFG/MSBNK-BAFG-CSL2311096361.txt index b282a4a4c46..772c91ab253 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096361.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096361.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1ccc(c(c1Cl)Nc2ccccc2C(=O)O)Cl CH$IUPAC: InChI=1S/C14H11Cl2NO2/c1-8-6-7-10(15)13(12(8)16)17-11-5-3-2-4-9(11)14(18)19/h2-7,17H,1H3,(H,18,19) CH$LINK: CAS 644-62-2 CH$LINK: INCHIKEY SBDNJUWAMKYJOX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096362.txt b/BAFG/MSBNK-BAFG-CSL2311096362.txt index 85b2437cb56..6ceea8aeed9 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096362.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096362.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1ccc(c(c1Cl)Nc2ccccc2C(=O)O)Cl CH$IUPAC: InChI=1S/C14H11Cl2NO2/c1-8-6-7-10(15)13(12(8)16)17-11-5-3-2-4-9(11)14(18)19/h2-7,17H,1H3,(H,18,19) CH$LINK: CAS 644-62-2 CH$LINK: INCHIKEY SBDNJUWAMKYJOX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096363.txt b/BAFG/MSBNK-BAFG-CSL2311096363.txt index b5b41d573d8..d11cf060352 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096363.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096363.txt @@ -15,6 +15,7 @@ CH$SMILES: c1cc(ccc1/C=C/c2cc(cc(c2)O)O)O CH$IUPAC: InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+ CH$LINK: CAS 501-36-0 CH$LINK: INCHIKEY LUKBXSAWLPMMSZ-OWOJBTEDSA-N +CH$LINK: ChemOnt CHEMONTID:0000253; Organic compounds; Phenylpropanoids and polyketides; Stilbenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096364.txt b/BAFG/MSBNK-BAFG-CSL2311096364.txt index 657c87635fb..ea572db53cf 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096364.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096364.txt @@ -15,6 +15,7 @@ CH$SMILES: c1cc(ccc1/C=C/c2cc(cc(c2)O)O)O CH$IUPAC: InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+ CH$LINK: CAS 501-36-0 CH$LINK: INCHIKEY LUKBXSAWLPMMSZ-OWOJBTEDSA-N +CH$LINK: ChemOnt CHEMONTID:0000253; Organic compounds; Phenylpropanoids and polyketides; Stilbenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096365.txt b/BAFG/MSBNK-BAFG-CSL2311096365.txt index a0691ea6053..224912ffde7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096365.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096365.txt @@ -15,6 +15,7 @@ CH$SMILES: c1cc(ccc1/C=C/c2cc(cc(c2)O)O)O CH$IUPAC: InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+ CH$LINK: CAS 501-36-0 CH$LINK: INCHIKEY LUKBXSAWLPMMSZ-OWOJBTEDSA-N +CH$LINK: ChemOnt CHEMONTID:0000253; Organic compounds; Phenylpropanoids and polyketides; Stilbenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096366.txt b/BAFG/MSBNK-BAFG-CSL2311096366.txt index 0df27d63747..d3b0f126d0f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096366.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096366.txt @@ -15,6 +15,7 @@ CH$SMILES: c1cc(ccc1/C=C/c2cc(cc(c2)O)O)O CH$IUPAC: InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+ CH$LINK: CAS 501-36-0 CH$LINK: INCHIKEY LUKBXSAWLPMMSZ-OWOJBTEDSA-N +CH$LINK: ChemOnt CHEMONTID:0000253; Organic compounds; Phenylpropanoids and polyketides; Stilbenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096367.txt b/BAFG/MSBNK-BAFG-CSL2311096367.txt index 39cb582df66..21c4c03c5b6 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096367.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096367.txt @@ -15,6 +15,7 @@ CH$SMILES: c1cc(ccc1/C=C/c2cc(cc(c2)O)O)O CH$IUPAC: InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+ CH$LINK: CAS 501-36-0 CH$LINK: INCHIKEY LUKBXSAWLPMMSZ-OWOJBTEDSA-N +CH$LINK: ChemOnt CHEMONTID:0000253; Organic compounds; Phenylpropanoids and polyketides; Stilbenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096368.txt b/BAFG/MSBNK-BAFG-CSL2311096368.txt index 709ea578ab3..a3cb1288c63 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096368.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096368.txt @@ -15,6 +15,7 @@ CH$SMILES: Clc1ccc(COC(Cn2ccnc2)c3ccc(Cl)cc3Cl)cc1 CH$IUPAC: InChI=1S/C18H15Cl3N2O/c19-14-3-1-13(2-4-14)11-24-18(10-23-8-7-22-12-23)16-6-5-15(20)9-17(16)21/h1-9,12,18H,10-11H2 CH$LINK: CAS 27220-47-9 CH$LINK: INCHIKEY LEZWWPYKPKIXLL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002542; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzylethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096369.txt b/BAFG/MSBNK-BAFG-CSL2311096369.txt index cceed5fa358..657b178a71b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096369.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096369.txt @@ -15,6 +15,7 @@ CH$SMILES: Clc1ccc(COC(Cn2ccnc2)c3ccc(Cl)cc3Cl)cc1 CH$IUPAC: InChI=1S/C18H15Cl3N2O/c19-14-3-1-13(2-4-14)11-24-18(10-23-8-7-22-12-23)16-6-5-15(20)9-17(16)21/h1-9,12,18H,10-11H2 CH$LINK: CAS 27220-47-9 CH$LINK: INCHIKEY LEZWWPYKPKIXLL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002542; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzylethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109637.txt b/BAFG/MSBNK-BAFG-CSL231109637.txt index 7b2bdaaa21c..026ba4ba579 100644 --- a/BAFG/MSBNK-BAFG-CSL231109637.txt +++ b/BAFG/MSBNK-BAFG-CSL231109637.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC[N+](CCCC)(CCCC)Cc1ccccc1 CH$IUPAC: InChI=1S/C19H34N/c1-4-7-15-20(16-8-5-2,17-9-6-3)18-19-13-11-10-12-14-19/h10-14H,4-9,15-18H2,1-3H3/q+1 CH$LINK: CAS 54225-72-8 CH$LINK: INCHIKEY QSRFYFHZPSGRQX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096370.txt b/BAFG/MSBNK-BAFG-CSL2311096370.txt index 252128e0a0a..eedd9a721e1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096370.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096370.txt @@ -15,6 +15,7 @@ CH$SMILES: Clc1ccc(COC(Cn2ccnc2)c3ccc(Cl)cc3Cl)cc1 CH$IUPAC: InChI=1S/C18H15Cl3N2O/c19-14-3-1-13(2-4-14)11-24-18(10-23-8-7-22-12-23)16-6-5-15(20)9-17(16)21/h1-9,12,18H,10-11H2 CH$LINK: CAS 27220-47-9 CH$LINK: INCHIKEY LEZWWPYKPKIXLL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002542; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzylethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096371.txt b/BAFG/MSBNK-BAFG-CSL2311096371.txt index acf64f853c3..d7790792fe4 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096371.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096371.txt @@ -15,6 +15,7 @@ CH$SMILES: Clc1ccc(COC(Cn2ccnc2)c3ccc(Cl)cc3Cl)cc1 CH$IUPAC: InChI=1S/C18H15Cl3N2O/c19-14-3-1-13(2-4-14)11-24-18(10-23-8-7-22-12-23)16-6-5-15(20)9-17(16)21/h1-9,12,18H,10-11H2 CH$LINK: CAS 27220-47-9 CH$LINK: INCHIKEY LEZWWPYKPKIXLL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002542; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzylethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096372.txt b/BAFG/MSBNK-BAFG-CSL2311096372.txt index ef55852884e..e5683e7308e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096372.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096372.txt @@ -15,6 +15,7 @@ CH$SMILES: Clc1ccc(COC(Cn2ccnc2)c3ccc(Cl)cc3Cl)cc1 CH$IUPAC: InChI=1S/C18H15Cl3N2O/c19-14-3-1-13(2-4-14)11-24-18(10-23-8-7-22-12-23)16-6-5-15(20)9-17(16)21/h1-9,12,18H,10-11H2 CH$LINK: CAS 27220-47-9 CH$LINK: INCHIKEY LEZWWPYKPKIXLL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002542; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzylethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096373.txt b/BAFG/MSBNK-BAFG-CSL2311096373.txt index 28d02e64007..3f0d10bd137 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096373.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096373.txt @@ -15,6 +15,7 @@ CH$SMILES: Clc1ccc(COC(Cn2ccnc2)c3ccc(Cl)cc3Cl)cc1 CH$IUPAC: InChI=1S/C18H15Cl3N2O/c19-14-3-1-13(2-4-14)11-24-18(10-23-8-7-22-12-23)16-6-5-15(20)9-17(16)21/h1-9,12,18H,10-11H2 CH$LINK: CAS 27220-47-9 CH$LINK: INCHIKEY LEZWWPYKPKIXLL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002542; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzylethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096374.txt b/BAFG/MSBNK-BAFG-CSL2311096374.txt index e08b2a61d8a..9af31e327c0 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096374.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096374.txt @@ -15,6 +15,7 @@ CH$SMILES: Clc1ccc(COC(Cn2ccnc2)c3ccc(Cl)cc3Cl)cc1 CH$IUPAC: InChI=1S/C18H15Cl3N2O/c19-14-3-1-13(2-4-14)11-24-18(10-23-8-7-22-12-23)16-6-5-15(20)9-17(16)21/h1-9,12,18H,10-11H2 CH$LINK: CAS 27220-47-9 CH$LINK: INCHIKEY LEZWWPYKPKIXLL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002542; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzylethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096375.txt b/BAFG/MSBNK-BAFG-CSL2311096375.txt index 83d16b5da2b..37a22a61875 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096375.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096375.txt @@ -15,6 +15,7 @@ CH$SMILES: Clc1ccc(COC(Cn2ccnc2)c3ccc(Cl)cc3Cl)cc1 CH$IUPAC: InChI=1S/C18H15Cl3N2O/c19-14-3-1-13(2-4-14)11-24-18(10-23-8-7-22-12-23)16-6-5-15(20)9-17(16)21/h1-9,12,18H,10-11H2 CH$LINK: CAS 27220-47-9 CH$LINK: INCHIKEY LEZWWPYKPKIXLL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002542; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzylethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096376.txt b/BAFG/MSBNK-BAFG-CSL2311096376.txt index cef87a215b5..1e5e0fd2663 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096376.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096376.txt @@ -15,6 +15,7 @@ CH$SMILES: Clc1ccc(COC(Cn2ccnc2)c3ccc(Cl)cc3Cl)cc1 CH$IUPAC: InChI=1S/C18H15Cl3N2O/c19-14-3-1-13(2-4-14)11-24-18(10-23-8-7-22-12-23)16-6-5-15(20)9-17(16)21/h1-9,12,18H,10-11H2 CH$LINK: CAS 27220-47-9 CH$LINK: INCHIKEY LEZWWPYKPKIXLL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002542; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzylethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096377.txt b/BAFG/MSBNK-BAFG-CSL2311096377.txt index 9700be6fdc3..898240e79f3 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096377.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096377.txt @@ -15,6 +15,7 @@ CH$SMILES: Clc1ccc(COC(Cn2ccnc2)c3ccc(Cl)cc3Cl)cc1 CH$IUPAC: InChI=1S/C18H15Cl3N2O/c19-14-3-1-13(2-4-14)11-24-18(10-23-8-7-22-12-23)16-6-5-15(20)9-17(16)21/h1-9,12,18H,10-11H2 CH$LINK: CAS 27220-47-9 CH$LINK: INCHIKEY LEZWWPYKPKIXLL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002542; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzylethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096378.txt b/BAFG/MSBNK-BAFG-CSL2311096378.txt index d6cf2d7fd8a..289f1874751 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096378.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096378.txt @@ -15,6 +15,7 @@ CH$SMILES: Clc1ccc(COC(Cn2ccnc2)c3ccc(Cl)cc3Cl)cc1 CH$IUPAC: InChI=1S/C18H15Cl3N2O/c19-14-3-1-13(2-4-14)11-24-18(10-23-8-7-22-12-23)16-6-5-15(20)9-17(16)21/h1-9,12,18H,10-11H2 CH$LINK: CAS 27220-47-9 CH$LINK: INCHIKEY LEZWWPYKPKIXLL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002542; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzylethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096379.txt b/BAFG/MSBNK-BAFG-CSL2311096379.txt index 1117b4af4a9..7f3e1f967b4 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096379.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096379.txt @@ -15,6 +15,7 @@ CH$SMILES: Clc1ccc(COC(Cn2ccnc2)c3ccc(Cl)cc3Cl)cc1 CH$IUPAC: InChI=1S/C18H15Cl3N2O/c19-14-3-1-13(2-4-14)11-24-18(10-23-8-7-22-12-23)16-6-5-15(20)9-17(16)21/h1-9,12,18H,10-11H2 CH$LINK: CAS 27220-47-9 CH$LINK: INCHIKEY LEZWWPYKPKIXLL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002542; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzylethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109638.txt b/BAFG/MSBNK-BAFG-CSL231109638.txt index affba9eb17a..3be6aadcdee 100644 --- a/BAFG/MSBNK-BAFG-CSL231109638.txt +++ b/BAFG/MSBNK-BAFG-CSL231109638.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC[N+](CCCC)(CCCC)Cc1ccccc1 CH$IUPAC: InChI=1S/C19H34N/c1-4-7-15-20(16-8-5-2,17-9-6-3)18-19-13-11-10-12-14-19/h10-14H,4-9,15-18H2,1-3H3/q+1 CH$LINK: CAS 54225-72-8 CH$LINK: INCHIKEY QSRFYFHZPSGRQX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096380.txt b/BAFG/MSBNK-BAFG-CSL2311096380.txt index e3e2964f864..f32a007be92 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096380.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096380.txt @@ -15,6 +15,7 @@ CH$SMILES: Clc1ccc(COC(Cn2ccnc2)c3ccc(Cl)cc3Cl)cc1 CH$IUPAC: InChI=1S/C18H15Cl3N2O/c19-14-3-1-13(2-4-14)11-24-18(10-23-8-7-22-12-23)16-6-5-15(20)9-17(16)21/h1-9,12,18H,10-11H2 CH$LINK: CAS 27220-47-9 CH$LINK: INCHIKEY LEZWWPYKPKIXLL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002542; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzylethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096381.txt b/BAFG/MSBNK-BAFG-CSL2311096381.txt index 5e6d3b60c27..b144f705582 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096381.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096381.txt @@ -15,6 +15,7 @@ CH$SMILES: Clc1ccc(COC(Cn2ccnc2)c3ccc(Cl)cc3Cl)cc1 CH$IUPAC: InChI=1S/C18H15Cl3N2O/c19-14-3-1-13(2-4-14)11-24-18(10-23-8-7-22-12-23)16-6-5-15(20)9-17(16)21/h1-9,12,18H,10-11H2 CH$LINK: CAS 27220-47-9 CH$LINK: INCHIKEY LEZWWPYKPKIXLL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002542; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzylethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096382.txt b/BAFG/MSBNK-BAFG-CSL2311096382.txt index b80614409a7..75de589756c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096382.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096382.txt @@ -15,6 +15,7 @@ CH$SMILES: Clc1ccc(COC(Cn2ccnc2)c3ccc(Cl)cc3Cl)cc1 CH$IUPAC: InChI=1S/C18H15Cl3N2O/c19-14-3-1-13(2-4-14)11-24-18(10-23-8-7-22-12-23)16-6-5-15(20)9-17(16)21/h1-9,12,18H,10-11H2 CH$LINK: CAS 27220-47-9 CH$LINK: INCHIKEY LEZWWPYKPKIXLL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002542; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzylethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096383.txt b/BAFG/MSBNK-BAFG-CSL2311096383.txt index ec16886b0d9..030bd298378 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096383.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096383.txt @@ -15,6 +15,7 @@ CH$SMILES: Clc1ccc(COC(Cn2ccnc2)c3ccc(Cl)cc3Cl)cc1 CH$IUPAC: InChI=1S/C18H15Cl3N2O/c19-14-3-1-13(2-4-14)11-24-18(10-23-8-7-22-12-23)16-6-5-15(20)9-17(16)21/h1-9,12,18H,10-11H2 CH$LINK: CAS 27220-47-9 CH$LINK: INCHIKEY LEZWWPYKPKIXLL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002542; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzylethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096384.txt b/BAFG/MSBNK-BAFG-CSL2311096384.txt index 0cb853e5bf5..1ebbde19f07 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096384.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096384.txt @@ -15,6 +15,7 @@ CH$SMILES: NC(=O)N1c2ccccc2C=Cc3cc(O)ccc13 CH$IUPAC: InChI=1S/C15H12N2O2/c16-15(19)17-13-4-2-1-3-10(13)5-6-11-9-12(18)7-8-14(11)17/h1-9,18H,(H2,16,19) CH$LINK: CAS 68011-66-5 CH$LINK: INCHIKEY VPZIYMMSJFWLSP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000320; Organic compounds; Organoheterocyclic compounds; Benzazepines; Dibenzazepines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311096385.txt b/BAFG/MSBNK-BAFG-CSL2311096385.txt index 4b3621475b0..a9e086d9025 100644 --- a/BAFG/MSBNK-BAFG-CSL2311096385.txt +++ b/BAFG/MSBNK-BAFG-CSL2311096385.txt @@ -15,6 +15,7 @@ CH$SMILES: NC(=O)N1c2ccccc2C=Cc3cc(O)ccc13 CH$IUPAC: InChI=1S/C15H12N2O2/c16-15(19)17-13-4-2-1-3-10(13)5-6-11-9-12(18)7-8-14(11)17/h1-9,18H,(H2,16,19) CH$LINK: CAS 68011-66-5 CH$LINK: INCHIKEY VPZIYMMSJFWLSP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000320; Organic compounds; Organoheterocyclic compounds; Benzazepines; Dibenzazepines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109639.txt b/BAFG/MSBNK-BAFG-CSL231109639.txt index 1fc1180cadd..3532e5464ca 100644 --- a/BAFG/MSBNK-BAFG-CSL231109639.txt +++ b/BAFG/MSBNK-BAFG-CSL231109639.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC[N+](CCCC)(CCCC)Cc1ccccc1 CH$IUPAC: InChI=1S/C19H34N/c1-4-7-15-20(16-8-5-2,17-9-6-3)18-19-13-11-10-12-14-19/h10-14H,4-9,15-18H2,1-3H3/q+1 CH$LINK: CAS 54225-72-8 CH$LINK: INCHIKEY QSRFYFHZPSGRQX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23110964.txt b/BAFG/MSBNK-BAFG-CSL23110964.txt index 44e145d0f31..976135608bc 100644 --- a/BAFG/MSBNK-BAFG-CSL23110964.txt +++ b/BAFG/MSBNK-BAFG-CSL23110964.txt @@ -13,6 +13,7 @@ CH$EXACT_MASS: 254.1903 CH$SMILES: CC(c1ccccc1)C(c2ccccc2)[N+](C)(C)C CH$IUPAC: InChI=1S/C18H24N/c1-15(16-11-7-5-8-12-16)18(19(2,3)4)17-13-9-6-10-14-17/h5-15,18H,1-4H3/q+1 CH$LINK: INCHIKEY UAMJPHUIMPFLOK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000253; Organic compounds; Phenylpropanoids and polyketides; Stilbenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109640.txt b/BAFG/MSBNK-BAFG-CSL231109640.txt index a6c1494a32c..7618eefe01e 100644 --- a/BAFG/MSBNK-BAFG-CSL231109640.txt +++ b/BAFG/MSBNK-BAFG-CSL231109640.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC[N+](CCCC)(CCCC)Cc1ccccc1 CH$IUPAC: InChI=1S/C19H34N/c1-4-7-15-20(16-8-5-2,17-9-6-3)18-19-13-11-10-12-14-19/h10-14H,4-9,15-18H2,1-3H3/q+1 CH$LINK: CAS 54225-72-8 CH$LINK: INCHIKEY QSRFYFHZPSGRQX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109641.txt b/BAFG/MSBNK-BAFG-CSL231109641.txt index 2848413dbd1..6683df63bc5 100644 --- a/BAFG/MSBNK-BAFG-CSL231109641.txt +++ b/BAFG/MSBNK-BAFG-CSL231109641.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCC CH$IUPAC: InChI=1S/C30H64N/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31(3,4)30-28-26-24-22-20-18-16-14-12-10-8-6-2/h5-30H2,1-4H3/q+1 CH$LINK: CAS 20256-58-0 CH$LINK: INCHIKEY CJBMLKNLJXFFGD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109642.txt b/BAFG/MSBNK-BAFG-CSL231109642.txt index c7612e39ea2..4c4dd2b924a 100644 --- a/BAFG/MSBNK-BAFG-CSL231109642.txt +++ b/BAFG/MSBNK-BAFG-CSL231109642.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCC CH$IUPAC: InChI=1S/C30H64N/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31(3,4)30-28-26-24-22-20-18-16-14-12-10-8-6-2/h5-30H2,1-4H3/q+1 CH$LINK: CAS 20256-58-0 CH$LINK: INCHIKEY CJBMLKNLJXFFGD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109643.txt b/BAFG/MSBNK-BAFG-CSL231109643.txt index 0e0bea4b91c..a2395ba16f0 100644 --- a/BAFG/MSBNK-BAFG-CSL231109643.txt +++ b/BAFG/MSBNK-BAFG-CSL231109643.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCC CH$IUPAC: InChI=1S/C30H64N/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31(3,4)30-28-26-24-22-20-18-16-14-12-10-8-6-2/h5-30H2,1-4H3/q+1 CH$LINK: CAS 20256-58-0 CH$LINK: INCHIKEY CJBMLKNLJXFFGD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109644.txt b/BAFG/MSBNK-BAFG-CSL231109644.txt index a6e757d1adf..0d49d1eba3e 100644 --- a/BAFG/MSBNK-BAFG-CSL231109644.txt +++ b/BAFG/MSBNK-BAFG-CSL231109644.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCC CH$IUPAC: InChI=1S/C30H64N/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31(3,4)30-28-26-24-22-20-18-16-14-12-10-8-6-2/h5-30H2,1-4H3/q+1 CH$LINK: CAS 20256-58-0 CH$LINK: INCHIKEY CJBMLKNLJXFFGD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109645.txt b/BAFG/MSBNK-BAFG-CSL231109645.txt index 00335a73c90..b455445e81e 100644 --- a/BAFG/MSBNK-BAFG-CSL231109645.txt +++ b/BAFG/MSBNK-BAFG-CSL231109645.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCC CH$IUPAC: InChI=1S/C30H64N/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31(3,4)30-28-26-24-22-20-18-16-14-12-10-8-6-2/h5-30H2,1-4H3/q+1 CH$LINK: CAS 20256-58-0 CH$LINK: INCHIKEY CJBMLKNLJXFFGD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109646.txt b/BAFG/MSBNK-BAFG-CSL231109646.txt index f385b5e8247..7b9462b28ff 100644 --- a/BAFG/MSBNK-BAFG-CSL231109646.txt +++ b/BAFG/MSBNK-BAFG-CSL231109646.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCC CH$IUPAC: InChI=1S/C30H64N/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31(3,4)30-28-26-24-22-20-18-16-14-12-10-8-6-2/h5-30H2,1-4H3/q+1 CH$LINK: CAS 20256-58-0 CH$LINK: INCHIKEY CJBMLKNLJXFFGD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109647.txt b/BAFG/MSBNK-BAFG-CSL231109647.txt index d6ca36a8e74..03ee48a4a67 100644 --- a/BAFG/MSBNK-BAFG-CSL231109647.txt +++ b/BAFG/MSBNK-BAFG-CSL231109647.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCC CH$IUPAC: InChI=1S/C30H64N/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31(3,4)30-28-26-24-22-20-18-16-14-12-10-8-6-2/h5-30H2,1-4H3/q+1 CH$LINK: CAS 20256-58-0 CH$LINK: INCHIKEY CJBMLKNLJXFFGD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109648.txt b/BAFG/MSBNK-BAFG-CSL231109648.txt index ed87e3d9d75..fc4dff38b72 100644 --- a/BAFG/MSBNK-BAFG-CSL231109648.txt +++ b/BAFG/MSBNK-BAFG-CSL231109648.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCC CH$IUPAC: InChI=1S/C30H64N/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31(3,4)30-28-26-24-22-20-18-16-14-12-10-8-6-2/h5-30H2,1-4H3/q+1 CH$LINK: CAS 20256-58-0 CH$LINK: INCHIKEY CJBMLKNLJXFFGD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109649.txt b/BAFG/MSBNK-BAFG-CSL231109649.txt index 0c0ea92dc81..35d2ecdb57e 100644 --- a/BAFG/MSBNK-BAFG-CSL231109649.txt +++ b/BAFG/MSBNK-BAFG-CSL231109649.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCC CH$IUPAC: InChI=1S/C30H64N/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31(3,4)30-28-26-24-22-20-18-16-14-12-10-8-6-2/h5-30H2,1-4H3/q+1 CH$LINK: CAS 20256-58-0 CH$LINK: INCHIKEY CJBMLKNLJXFFGD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23110965.txt b/BAFG/MSBNK-BAFG-CSL23110965.txt index 956d77d5a02..09aa3929e1e 100644 --- a/BAFG/MSBNK-BAFG-CSL23110965.txt +++ b/BAFG/MSBNK-BAFG-CSL23110965.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCCCCN1C=C[CH+]C=C1 CH$IUPAC: InChI=1S/C21H38N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22/h15,17-18,20-21H,2-14,16,19H2,1H3/q+1 CH$LINK: CAS 7773-52-6 CH$LINK: INCHIKEY NEUSVAOJNUQRTM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001764; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridinium derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109650.txt b/BAFG/MSBNK-BAFG-CSL231109650.txt index 231bd7b4614..5c5a8415daa 100644 --- a/BAFG/MSBNK-BAFG-CSL231109650.txt +++ b/BAFG/MSBNK-BAFG-CSL231109650.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCC CH$IUPAC: InChI=1S/C30H64N/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31(3,4)30-28-26-24-22-20-18-16-14-12-10-8-6-2/h5-30H2,1-4H3/q+1 CH$LINK: CAS 20256-58-0 CH$LINK: INCHIKEY CJBMLKNLJXFFGD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109651.txt b/BAFG/MSBNK-BAFG-CSL231109651.txt index 2abbf75fcfe..3a911ba012d 100644 --- a/BAFG/MSBNK-BAFG-CSL231109651.txt +++ b/BAFG/MSBNK-BAFG-CSL231109651.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCC CH$IUPAC: InChI=1S/C30H64N/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31(3,4)30-28-26-24-22-20-18-16-14-12-10-8-6-2/h5-30H2,1-4H3/q+1 CH$LINK: CAS 20256-58-0 CH$LINK: INCHIKEY CJBMLKNLJXFFGD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109652.txt b/BAFG/MSBNK-BAFG-CSL231109652.txt index 56e5efb52d0..02396aebafd 100644 --- a/BAFG/MSBNK-BAFG-CSL231109652.txt +++ b/BAFG/MSBNK-BAFG-CSL231109652.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCC CH$IUPAC: InChI=1S/C30H64N/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31(3,4)30-28-26-24-22-20-18-16-14-12-10-8-6-2/h5-30H2,1-4H3/q+1 CH$LINK: CAS 20256-58-0 CH$LINK: INCHIKEY CJBMLKNLJXFFGD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109653.txt b/BAFG/MSBNK-BAFG-CSL231109653.txt index 4fc83bfebd2..e41152065b4 100644 --- a/BAFG/MSBNK-BAFG-CSL231109653.txt +++ b/BAFG/MSBNK-BAFG-CSL231109653.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCC CH$IUPAC: InChI=1S/C30H64N/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31(3,4)30-28-26-24-22-20-18-16-14-12-10-8-6-2/h5-30H2,1-4H3/q+1 CH$LINK: CAS 20256-58-0 CH$LINK: INCHIKEY CJBMLKNLJXFFGD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109654.txt b/BAFG/MSBNK-BAFG-CSL231109654.txt index fcc7100f5fc..b3e88b075da 100644 --- a/BAFG/MSBNK-BAFG-CSL231109654.txt +++ b/BAFG/MSBNK-BAFG-CSL231109654.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCC CH$IUPAC: InChI=1S/C30H64N/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31(3,4)30-28-26-24-22-20-18-16-14-12-10-8-6-2/h5-30H2,1-4H3/q+1 CH$LINK: CAS 20256-58-0 CH$LINK: INCHIKEY CJBMLKNLJXFFGD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109655.txt b/BAFG/MSBNK-BAFG-CSL231109655.txt index 93597ecd166..3a77ec93851 100644 --- a/BAFG/MSBNK-BAFG-CSL231109655.txt +++ b/BAFG/MSBNK-BAFG-CSL231109655.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCC CH$IUPAC: InChI=1S/C30H64N/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31(3,4)30-28-26-24-22-20-18-16-14-12-10-8-6-2/h5-30H2,1-4H3/q+1 CH$LINK: CAS 20256-58-0 CH$LINK: INCHIKEY CJBMLKNLJXFFGD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109656.txt b/BAFG/MSBNK-BAFG-CSL231109656.txt index d5224004c27..5fa20df1897 100644 --- a/BAFG/MSBNK-BAFG-CSL231109656.txt +++ b/BAFG/MSBNK-BAFG-CSL231109656.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCC CH$IUPAC: InChI=1S/C30H64N/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31(3,4)30-28-26-24-22-20-18-16-14-12-10-8-6-2/h5-30H2,1-4H3/q+1 CH$LINK: CAS 20256-58-0 CH$LINK: INCHIKEY CJBMLKNLJXFFGD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109657.txt b/BAFG/MSBNK-BAFG-CSL231109657.txt index dbb2853afd2..4aaba3c74c1 100644 --- a/BAFG/MSBNK-BAFG-CSL231109657.txt +++ b/BAFG/MSBNK-BAFG-CSL231109657.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCCCC[P+](CCCC)(CCCC)CCCC CH$IUPAC: InChI=1S/C28H60P/c1-5-9-13-14-15-16-17-18-19-20-21-22-23-24-28-29(25-10-6-2,26-11-7-3)27-12-8-4/h5-28H2,1-4H3/q+1 CH$LINK: CAS 66997-36-2 CH$LINK: INCHIKEY OKBQUWUVZGPEQZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004327; Organic compounds; Organophosphorus compounds; Tetraalkylphosphonium compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109658.txt b/BAFG/MSBNK-BAFG-CSL231109658.txt index 4e96710063a..7198d7c3a15 100644 --- a/BAFG/MSBNK-BAFG-CSL231109658.txt +++ b/BAFG/MSBNK-BAFG-CSL231109658.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCCCC[P+](CCCC)(CCCC)CCCC CH$IUPAC: InChI=1S/C28H60P/c1-5-9-13-14-15-16-17-18-19-20-21-22-23-24-28-29(25-10-6-2,26-11-7-3)27-12-8-4/h5-28H2,1-4H3/q+1 CH$LINK: CAS 66997-36-2 CH$LINK: INCHIKEY OKBQUWUVZGPEQZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004327; Organic compounds; Organophosphorus compounds; Tetraalkylphosphonium compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109659.txt b/BAFG/MSBNK-BAFG-CSL231109659.txt index 4fde6b0c985..7cf96357680 100644 --- a/BAFG/MSBNK-BAFG-CSL231109659.txt +++ b/BAFG/MSBNK-BAFG-CSL231109659.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCCCC[P+](CCCC)(CCCC)CCCC CH$IUPAC: InChI=1S/C28H60P/c1-5-9-13-14-15-16-17-18-19-20-21-22-23-24-28-29(25-10-6-2,26-11-7-3)27-12-8-4/h5-28H2,1-4H3/q+1 CH$LINK: CAS 66997-36-2 CH$LINK: INCHIKEY OKBQUWUVZGPEQZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004327; Organic compounds; Organophosphorus compounds; Tetraalkylphosphonium compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23110966.txt b/BAFG/MSBNK-BAFG-CSL23110966.txt index bfb7c10ba2d..08238521800 100644 --- a/BAFG/MSBNK-BAFG-CSL23110966.txt +++ b/BAFG/MSBNK-BAFG-CSL23110966.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCCCCN1C=C[CH+]C=C1 CH$IUPAC: InChI=1S/C21H38N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22/h15,17-18,20-21H,2-14,16,19H2,1H3/q+1 CH$LINK: CAS 7773-52-6 CH$LINK: INCHIKEY NEUSVAOJNUQRTM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001764; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridinium derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109660.txt b/BAFG/MSBNK-BAFG-CSL231109660.txt index 9f2a4a872e9..4ff625c7a16 100644 --- a/BAFG/MSBNK-BAFG-CSL231109660.txt +++ b/BAFG/MSBNK-BAFG-CSL231109660.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCCCC[P+](CCCC)(CCCC)CCCC CH$IUPAC: InChI=1S/C28H60P/c1-5-9-13-14-15-16-17-18-19-20-21-22-23-24-28-29(25-10-6-2,26-11-7-3)27-12-8-4/h5-28H2,1-4H3/q+1 CH$LINK: CAS 66997-36-2 CH$LINK: INCHIKEY OKBQUWUVZGPEQZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004327; Organic compounds; Organophosphorus compounds; Tetraalkylphosphonium compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109661.txt b/BAFG/MSBNK-BAFG-CSL231109661.txt index 97721b542aa..3c236dd4e70 100644 --- a/BAFG/MSBNK-BAFG-CSL231109661.txt +++ b/BAFG/MSBNK-BAFG-CSL231109661.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCCCC[P+](CCCC)(CCCC)CCCC CH$IUPAC: InChI=1S/C28H60P/c1-5-9-13-14-15-16-17-18-19-20-21-22-23-24-28-29(25-10-6-2,26-11-7-3)27-12-8-4/h5-28H2,1-4H3/q+1 CH$LINK: CAS 66997-36-2 CH$LINK: INCHIKEY OKBQUWUVZGPEQZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004327; Organic compounds; Organophosphorus compounds; Tetraalkylphosphonium compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109662.txt b/BAFG/MSBNK-BAFG-CSL231109662.txt index 7d6b2fbf977..9b33ead8233 100644 --- a/BAFG/MSBNK-BAFG-CSL231109662.txt +++ b/BAFG/MSBNK-BAFG-CSL231109662.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCCCC[P+](CCCC)(CCCC)CCCC CH$IUPAC: InChI=1S/C28H60P/c1-5-9-13-14-15-16-17-18-19-20-21-22-23-24-28-29(25-10-6-2,26-11-7-3)27-12-8-4/h5-28H2,1-4H3/q+1 CH$LINK: CAS 66997-36-2 CH$LINK: INCHIKEY OKBQUWUVZGPEQZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004327; Organic compounds; Organophosphorus compounds; Tetraalkylphosphonium compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109663.txt b/BAFG/MSBNK-BAFG-CSL231109663.txt index 4c988ec3f12..5e662603291 100644 --- a/BAFG/MSBNK-BAFG-CSL231109663.txt +++ b/BAFG/MSBNK-BAFG-CSL231109663.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCCCC[P+](CCCC)(CCCC)CCCC CH$IUPAC: InChI=1S/C28H60P/c1-5-9-13-14-15-16-17-18-19-20-21-22-23-24-28-29(25-10-6-2,26-11-7-3)27-12-8-4/h5-28H2,1-4H3/q+1 CH$LINK: CAS 66997-36-2 CH$LINK: INCHIKEY OKBQUWUVZGPEQZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004327; Organic compounds; Organophosphorus compounds; Tetraalkylphosphonium compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109664.txt b/BAFG/MSBNK-BAFG-CSL231109664.txt index 809367033ba..af4442885ce 100644 --- a/BAFG/MSBNK-BAFG-CSL231109664.txt +++ b/BAFG/MSBNK-BAFG-CSL231109664.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCCCC[P+](CCCC)(CCCC)CCCC CH$IUPAC: InChI=1S/C28H60P/c1-5-9-13-14-15-16-17-18-19-20-21-22-23-24-28-29(25-10-6-2,26-11-7-3)27-12-8-4/h5-28H2,1-4H3/q+1 CH$LINK: CAS 66997-36-2 CH$LINK: INCHIKEY OKBQUWUVZGPEQZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004327; Organic compounds; Organophosphorus compounds; Tetraalkylphosphonium compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109665.txt b/BAFG/MSBNK-BAFG-CSL231109665.txt index 2b355485a0a..208e648f252 100644 --- a/BAFG/MSBNK-BAFG-CSL231109665.txt +++ b/BAFG/MSBNK-BAFG-CSL231109665.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCCCC[P+](CCCC)(CCCC)CCCC CH$IUPAC: InChI=1S/C28H60P/c1-5-9-13-14-15-16-17-18-19-20-21-22-23-24-28-29(25-10-6-2,26-11-7-3)27-12-8-4/h5-28H2,1-4H3/q+1 CH$LINK: CAS 66997-36-2 CH$LINK: INCHIKEY OKBQUWUVZGPEQZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004327; Organic compounds; Organophosphorus compounds; Tetraalkylphosphonium compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109666.txt b/BAFG/MSBNK-BAFG-CSL231109666.txt index 7b4c1fa4fdf..f4451f5d0b6 100644 --- a/BAFG/MSBNK-BAFG-CSL231109666.txt +++ b/BAFG/MSBNK-BAFG-CSL231109666.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCCCC[P+](CCCC)(CCCC)CCCC CH$IUPAC: InChI=1S/C28H60P/c1-5-9-13-14-15-16-17-18-19-20-21-22-23-24-28-29(25-10-6-2,26-11-7-3)27-12-8-4/h5-28H2,1-4H3/q+1 CH$LINK: CAS 66997-36-2 CH$LINK: INCHIKEY OKBQUWUVZGPEQZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004327; Organic compounds; Organophosphorus compounds; Tetraalkylphosphonium compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109667.txt b/BAFG/MSBNK-BAFG-CSL231109667.txt index f4c8a7bf348..5b335e443d2 100644 --- a/BAFG/MSBNK-BAFG-CSL231109667.txt +++ b/BAFG/MSBNK-BAFG-CSL231109667.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCCCC[P+](CCCC)(CCCC)CCCC CH$IUPAC: InChI=1S/C28H60P/c1-5-9-13-14-15-16-17-18-19-20-21-22-23-24-28-29(25-10-6-2,26-11-7-3)27-12-8-4/h5-28H2,1-4H3/q+1 CH$LINK: CAS 66997-36-2 CH$LINK: INCHIKEY OKBQUWUVZGPEQZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004327; Organic compounds; Organophosphorus compounds; Tetraalkylphosphonium compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109668.txt b/BAFG/MSBNK-BAFG-CSL231109668.txt index 1d5ceda7359..48cfee45891 100644 --- a/BAFG/MSBNK-BAFG-CSL231109668.txt +++ b/BAFG/MSBNK-BAFG-CSL231109668.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCCCC[P+](CCCC)(CCCC)CCCC CH$IUPAC: InChI=1S/C28H60P/c1-5-9-13-14-15-16-17-18-19-20-21-22-23-24-28-29(25-10-6-2,26-11-7-3)27-12-8-4/h5-28H2,1-4H3/q+1 CH$LINK: CAS 66997-36-2 CH$LINK: INCHIKEY OKBQUWUVZGPEQZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004327; Organic compounds; Organophosphorus compounds; Tetraalkylphosphonium compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109669.txt b/BAFG/MSBNK-BAFG-CSL231109669.txt index 24d133317b4..632030e7f88 100644 --- a/BAFG/MSBNK-BAFG-CSL231109669.txt +++ b/BAFG/MSBNK-BAFG-CSL231109669.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCCCC[P+](CCCC)(CCCC)CCCC CH$IUPAC: InChI=1S/C28H60P/c1-5-9-13-14-15-16-17-18-19-20-21-22-23-24-28-29(25-10-6-2,26-11-7-3)27-12-8-4/h5-28H2,1-4H3/q+1 CH$LINK: CAS 66997-36-2 CH$LINK: INCHIKEY OKBQUWUVZGPEQZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004327; Organic compounds; Organophosphorus compounds; Tetraalkylphosphonium compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23110967.txt b/BAFG/MSBNK-BAFG-CSL23110967.txt index 0f2437c550f..a66dc2899a6 100644 --- a/BAFG/MSBNK-BAFG-CSL23110967.txt +++ b/BAFG/MSBNK-BAFG-CSL23110967.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCCCCN1C=C[CH+]C=C1 CH$IUPAC: InChI=1S/C21H38N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22/h15,17-18,20-21H,2-14,16,19H2,1H3/q+1 CH$LINK: CAS 7773-52-6 CH$LINK: INCHIKEY NEUSVAOJNUQRTM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001764; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridinium derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109670.txt b/BAFG/MSBNK-BAFG-CSL231109670.txt index 177d13ef779..f9047380d56 100644 --- a/BAFG/MSBNK-BAFG-CSL231109670.txt +++ b/BAFG/MSBNK-BAFG-CSL231109670.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCCCC[P+](CCCC)(CCCC)CCCC CH$IUPAC: InChI=1S/C28H60P/c1-5-9-13-14-15-16-17-18-19-20-21-22-23-24-28-29(25-10-6-2,26-11-7-3)27-12-8-4/h5-28H2,1-4H3/q+1 CH$LINK: CAS 66997-36-2 CH$LINK: INCHIKEY OKBQUWUVZGPEQZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004327; Organic compounds; Organophosphorus compounds; Tetraalkylphosphonium compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109671.txt b/BAFG/MSBNK-BAFG-CSL231109671.txt index 37cfef51e6c..b6eba10e129 100644 --- a/BAFG/MSBNK-BAFG-CSL231109671.txt +++ b/BAFG/MSBNK-BAFG-CSL231109671.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCCCC[P+](CCCC)(CCCC)CCCC CH$IUPAC: InChI=1S/C28H60P/c1-5-9-13-14-15-16-17-18-19-20-21-22-23-24-28-29(25-10-6-2,26-11-7-3)27-12-8-4/h5-28H2,1-4H3/q+1 CH$LINK: CAS 66997-36-2 CH$LINK: INCHIKEY OKBQUWUVZGPEQZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004327; Organic compounds; Organophosphorus compounds; Tetraalkylphosphonium compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109672.txt b/BAFG/MSBNK-BAFG-CSL231109672.txt index 84c37995433..50942309551 100644 --- a/BAFG/MSBNK-BAFG-CSL231109672.txt +++ b/BAFG/MSBNK-BAFG-CSL231109672.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCCCC[P+](CCCC)(CCCC)CCCC CH$IUPAC: InChI=1S/C28H60P/c1-5-9-13-14-15-16-17-18-19-20-21-22-23-24-28-29(25-10-6-2,26-11-7-3)27-12-8-4/h5-28H2,1-4H3/q+1 CH$LINK: CAS 66997-36-2 CH$LINK: INCHIKEY OKBQUWUVZGPEQZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004327; Organic compounds; Organophosphorus compounds; Tetraalkylphosphonium compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109673.txt b/BAFG/MSBNK-BAFG-CSL231109673.txt index 0f1400b3f27..4d13db09d11 100644 --- a/BAFG/MSBNK-BAFG-CSL231109673.txt +++ b/BAFG/MSBNK-BAFG-CSL231109673.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1 CH$IUPAC: InChI=1S/C25H46N/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-26(2,3)24-25-21-18-17-19-22-25/h17-19,21-22H,4-16,20,23-24H2,1-3H3/q+1 CH$LINK: CAS 51895-89-7 CH$LINK: INCHIKEY QDYLMAYUEZBUFO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109674.txt b/BAFG/MSBNK-BAFG-CSL231109674.txt index 84b7a26ab2a..04c076b5fac 100644 --- a/BAFG/MSBNK-BAFG-CSL231109674.txt +++ b/BAFG/MSBNK-BAFG-CSL231109674.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1 CH$IUPAC: InChI=1S/C25H46N/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-26(2,3)24-25-21-18-17-19-22-25/h17-19,21-22H,4-16,20,23-24H2,1-3H3/q+1 CH$LINK: CAS 51895-89-7 CH$LINK: INCHIKEY QDYLMAYUEZBUFO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109675.txt b/BAFG/MSBNK-BAFG-CSL231109675.txt index 9fccd34ac60..fdfd99bf635 100644 --- a/BAFG/MSBNK-BAFG-CSL231109675.txt +++ b/BAFG/MSBNK-BAFG-CSL231109675.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1 CH$IUPAC: InChI=1S/C25H46N/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-26(2,3)24-25-21-18-17-19-22-25/h17-19,21-22H,4-16,20,23-24H2,1-3H3/q+1 CH$LINK: CAS 51895-89-7 CH$LINK: INCHIKEY QDYLMAYUEZBUFO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109676.txt b/BAFG/MSBNK-BAFG-CSL231109676.txt index e2dd9731126..8bef2c4c226 100644 --- a/BAFG/MSBNK-BAFG-CSL231109676.txt +++ b/BAFG/MSBNK-BAFG-CSL231109676.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1 CH$IUPAC: InChI=1S/C25H46N/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-26(2,3)24-25-21-18-17-19-22-25/h17-19,21-22H,4-16,20,23-24H2,1-3H3/q+1 CH$LINK: CAS 51895-89-7 CH$LINK: INCHIKEY QDYLMAYUEZBUFO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109677.txt b/BAFG/MSBNK-BAFG-CSL231109677.txt index a8c88d0ef60..c11f02eb44c 100644 --- a/BAFG/MSBNK-BAFG-CSL231109677.txt +++ b/BAFG/MSBNK-BAFG-CSL231109677.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1 CH$IUPAC: InChI=1S/C25H46N/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-26(2,3)24-25-21-18-17-19-22-25/h17-19,21-22H,4-16,20,23-24H2,1-3H3/q+1 CH$LINK: CAS 51895-89-7 CH$LINK: INCHIKEY QDYLMAYUEZBUFO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109678.txt b/BAFG/MSBNK-BAFG-CSL231109678.txt index c396d4d51c0..358886b745d 100644 --- a/BAFG/MSBNK-BAFG-CSL231109678.txt +++ b/BAFG/MSBNK-BAFG-CSL231109678.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1 CH$IUPAC: InChI=1S/C25H46N/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-26(2,3)24-25-21-18-17-19-22-25/h17-19,21-22H,4-16,20,23-24H2,1-3H3/q+1 CH$LINK: CAS 51895-89-7 CH$LINK: INCHIKEY QDYLMAYUEZBUFO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109679.txt b/BAFG/MSBNK-BAFG-CSL231109679.txt index 065e6719dfd..99077c4a459 100644 --- a/BAFG/MSBNK-BAFG-CSL231109679.txt +++ b/BAFG/MSBNK-BAFG-CSL231109679.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1 CH$IUPAC: InChI=1S/C25H46N/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-26(2,3)24-25-21-18-17-19-22-25/h17-19,21-22H,4-16,20,23-24H2,1-3H3/q+1 CH$LINK: CAS 51895-89-7 CH$LINK: INCHIKEY QDYLMAYUEZBUFO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23110968.txt b/BAFG/MSBNK-BAFG-CSL23110968.txt index 063da8b479f..021aaf15c7e 100644 --- a/BAFG/MSBNK-BAFG-CSL23110968.txt +++ b/BAFG/MSBNK-BAFG-CSL23110968.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCCCCN1C=C[CH+]C=C1 CH$IUPAC: InChI=1S/C21H38N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22/h15,17-18,20-21H,2-14,16,19H2,1H3/q+1 CH$LINK: CAS 7773-52-6 CH$LINK: INCHIKEY NEUSVAOJNUQRTM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001764; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridinium derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109680.txt b/BAFG/MSBNK-BAFG-CSL231109680.txt index d04b376aa62..1e94a823f8d 100644 --- a/BAFG/MSBNK-BAFG-CSL231109680.txt +++ b/BAFG/MSBNK-BAFG-CSL231109680.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1 CH$IUPAC: InChI=1S/C25H46N/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-26(2,3)24-25-21-18-17-19-22-25/h17-19,21-22H,4-16,20,23-24H2,1-3H3/q+1 CH$LINK: CAS 51895-89-7 CH$LINK: INCHIKEY QDYLMAYUEZBUFO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109681.txt b/BAFG/MSBNK-BAFG-CSL231109681.txt index c9babcdddc6..85fc5a3e5df 100644 --- a/BAFG/MSBNK-BAFG-CSL231109681.txt +++ b/BAFG/MSBNK-BAFG-CSL231109681.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1 CH$IUPAC: InChI=1S/C25H46N/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-26(2,3)24-25-21-18-17-19-22-25/h17-19,21-22H,4-16,20,23-24H2,1-3H3/q+1 CH$LINK: CAS 51895-89-7 CH$LINK: INCHIKEY QDYLMAYUEZBUFO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109682.txt b/BAFG/MSBNK-BAFG-CSL231109682.txt index 16533ce2ac9..7d0f747f493 100644 --- a/BAFG/MSBNK-BAFG-CSL231109682.txt +++ b/BAFG/MSBNK-BAFG-CSL231109682.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1 CH$IUPAC: InChI=1S/C25H46N/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-26(2,3)24-25-21-18-17-19-22-25/h17-19,21-22H,4-16,20,23-24H2,1-3H3/q+1 CH$LINK: CAS 51895-89-7 CH$LINK: INCHIKEY QDYLMAYUEZBUFO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109683.txt b/BAFG/MSBNK-BAFG-CSL231109683.txt index 8a3b92ca9b9..7a4b3dfcc28 100644 --- a/BAFG/MSBNK-BAFG-CSL231109683.txt +++ b/BAFG/MSBNK-BAFG-CSL231109683.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1 CH$IUPAC: InChI=1S/C25H46N/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-26(2,3)24-25-21-18-17-19-22-25/h17-19,21-22H,4-16,20,23-24H2,1-3H3/q+1 CH$LINK: CAS 51895-89-7 CH$LINK: INCHIKEY QDYLMAYUEZBUFO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109684.txt b/BAFG/MSBNK-BAFG-CSL231109684.txt index eb23b394acd..b48899c7aa9 100644 --- a/BAFG/MSBNK-BAFG-CSL231109684.txt +++ b/BAFG/MSBNK-BAFG-CSL231109684.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1 CH$IUPAC: InChI=1S/C25H46N/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-26(2,3)24-25-21-18-17-19-22-25/h17-19,21-22H,4-16,20,23-24H2,1-3H3/q+1 CH$LINK: CAS 51895-89-7 CH$LINK: INCHIKEY QDYLMAYUEZBUFO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109685.txt b/BAFG/MSBNK-BAFG-CSL231109685.txt index 1a0767a225b..2f5174ff557 100644 --- a/BAFG/MSBNK-BAFG-CSL231109685.txt +++ b/BAFG/MSBNK-BAFG-CSL231109685.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1 CH$IUPAC: InChI=1S/C25H46N/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-26(2,3)24-25-21-18-17-19-22-25/h17-19,21-22H,4-16,20,23-24H2,1-3H3/q+1 CH$LINK: CAS 51895-89-7 CH$LINK: INCHIKEY QDYLMAYUEZBUFO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109686.txt b/BAFG/MSBNK-BAFG-CSL231109686.txt index 3f41f10bc35..7a8917bcd55 100644 --- a/BAFG/MSBNK-BAFG-CSL231109686.txt +++ b/BAFG/MSBNK-BAFG-CSL231109686.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1 CH$IUPAC: InChI=1S/C25H46N/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-26(2,3)24-25-21-18-17-19-22-25/h17-19,21-22H,4-16,20,23-24H2,1-3H3/q+1 CH$LINK: CAS 51895-89-7 CH$LINK: INCHIKEY QDYLMAYUEZBUFO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109687.txt b/BAFG/MSBNK-BAFG-CSL231109687.txt index f7b5721682e..057909dec43 100644 --- a/BAFG/MSBNK-BAFG-CSL231109687.txt +++ b/BAFG/MSBNK-BAFG-CSL231109687.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1 CH$IUPAC: InChI=1S/C25H46N/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-26(2,3)24-25-21-18-17-19-22-25/h17-19,21-22H,4-16,20,23-24H2,1-3H3/q+1 CH$LINK: CAS 51895-89-7 CH$LINK: INCHIKEY QDYLMAYUEZBUFO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109688.txt b/BAFG/MSBNK-BAFG-CSL231109688.txt index b0fc30d5cad..e36d11df679 100644 --- a/BAFG/MSBNK-BAFG-CSL231109688.txt +++ b/BAFG/MSBNK-BAFG-CSL231109688.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1 CH$IUPAC: InChI=1S/C25H46N/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-26(2,3)24-25-21-18-17-19-22-25/h17-19,21-22H,4-16,20,23-24H2,1-3H3/q+1 CH$LINK: CAS 51895-89-7 CH$LINK: INCHIKEY QDYLMAYUEZBUFO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109689.txt b/BAFG/MSBNK-BAFG-CSL231109689.txt index 2dca4ed1735..9f0e7bdebc5 100644 --- a/BAFG/MSBNK-BAFG-CSL231109689.txt +++ b/BAFG/MSBNK-BAFG-CSL231109689.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1 CH$IUPAC: InChI=1S/C27H50N/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-28(2,3)26-27-23-20-19-21-24-27/h19-21,23-24H,4-18,22,25-26H2,1-3H3/q+1 CH$LINK: CAS 37612-69-4 CH$LINK: INCHIKEY FWLORMQUOWCQPO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23110969.txt b/BAFG/MSBNK-BAFG-CSL23110969.txt index 8d8674a8022..810e6576d81 100644 --- a/BAFG/MSBNK-BAFG-CSL23110969.txt +++ b/BAFG/MSBNK-BAFG-CSL23110969.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCCCCN1C=C[CH+]C=C1 CH$IUPAC: InChI=1S/C21H38N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22/h15,17-18,20-21H,2-14,16,19H2,1H3/q+1 CH$LINK: CAS 7773-52-6 CH$LINK: INCHIKEY NEUSVAOJNUQRTM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001764; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridinium derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109690.txt b/BAFG/MSBNK-BAFG-CSL231109690.txt index 7b52a915d0c..9cf8180669b 100644 --- a/BAFG/MSBNK-BAFG-CSL231109690.txt +++ b/BAFG/MSBNK-BAFG-CSL231109690.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1 CH$IUPAC: InChI=1S/C27H50N/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-28(2,3)26-27-23-20-19-21-24-27/h19-21,23-24H,4-18,22,25-26H2,1-3H3/q+1 CH$LINK: CAS 37612-69-4 CH$LINK: INCHIKEY FWLORMQUOWCQPO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109691.txt b/BAFG/MSBNK-BAFG-CSL231109691.txt index 14a35cb1876..1b44ed24e5b 100644 --- a/BAFG/MSBNK-BAFG-CSL231109691.txt +++ b/BAFG/MSBNK-BAFG-CSL231109691.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1 CH$IUPAC: InChI=1S/C27H50N/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-28(2,3)26-27-23-20-19-21-24-27/h19-21,23-24H,4-18,22,25-26H2,1-3H3/q+1 CH$LINK: CAS 37612-69-4 CH$LINK: INCHIKEY FWLORMQUOWCQPO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109692.txt b/BAFG/MSBNK-BAFG-CSL231109692.txt index 741a0c3ffc0..213d649fbc0 100644 --- a/BAFG/MSBNK-BAFG-CSL231109692.txt +++ b/BAFG/MSBNK-BAFG-CSL231109692.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1 CH$IUPAC: InChI=1S/C27H50N/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-28(2,3)26-27-23-20-19-21-24-27/h19-21,23-24H,4-18,22,25-26H2,1-3H3/q+1 CH$LINK: CAS 37612-69-4 CH$LINK: INCHIKEY FWLORMQUOWCQPO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109693.txt b/BAFG/MSBNK-BAFG-CSL231109693.txt index 9a26aa14a1a..b7fa94a6edf 100644 --- a/BAFG/MSBNK-BAFG-CSL231109693.txt +++ b/BAFG/MSBNK-BAFG-CSL231109693.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1 CH$IUPAC: InChI=1S/C27H50N/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-28(2,3)26-27-23-20-19-21-24-27/h19-21,23-24H,4-18,22,25-26H2,1-3H3/q+1 CH$LINK: CAS 37612-69-4 CH$LINK: INCHIKEY FWLORMQUOWCQPO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109694.txt b/BAFG/MSBNK-BAFG-CSL231109694.txt index 021382a38ea..3c16f14a8a7 100644 --- a/BAFG/MSBNK-BAFG-CSL231109694.txt +++ b/BAFG/MSBNK-BAFG-CSL231109694.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1 CH$IUPAC: InChI=1S/C27H50N/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-28(2,3)26-27-23-20-19-21-24-27/h19-21,23-24H,4-18,22,25-26H2,1-3H3/q+1 CH$LINK: CAS 37612-69-4 CH$LINK: INCHIKEY FWLORMQUOWCQPO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109695.txt b/BAFG/MSBNK-BAFG-CSL231109695.txt index 5721e25e0f0..f9a40c6bf44 100644 --- a/BAFG/MSBNK-BAFG-CSL231109695.txt +++ b/BAFG/MSBNK-BAFG-CSL231109695.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1 CH$IUPAC: InChI=1S/C27H50N/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-28(2,3)26-27-23-20-19-21-24-27/h19-21,23-24H,4-18,22,25-26H2,1-3H3/q+1 CH$LINK: CAS 37612-69-4 CH$LINK: INCHIKEY FWLORMQUOWCQPO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109696.txt b/BAFG/MSBNK-BAFG-CSL231109696.txt index eb253eeca84..14d99337c5b 100644 --- a/BAFG/MSBNK-BAFG-CSL231109696.txt +++ b/BAFG/MSBNK-BAFG-CSL231109696.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1 CH$IUPAC: InChI=1S/C27H50N/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-28(2,3)26-27-23-20-19-21-24-27/h19-21,23-24H,4-18,22,25-26H2,1-3H3/q+1 CH$LINK: CAS 37612-69-4 CH$LINK: INCHIKEY FWLORMQUOWCQPO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109697.txt b/BAFG/MSBNK-BAFG-CSL231109697.txt index ca7db36fa9a..84018f03711 100644 --- a/BAFG/MSBNK-BAFG-CSL231109697.txt +++ b/BAFG/MSBNK-BAFG-CSL231109697.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1 CH$IUPAC: InChI=1S/C27H50N/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-28(2,3)26-27-23-20-19-21-24-27/h19-21,23-24H,4-18,22,25-26H2,1-3H3/q+1 CH$LINK: CAS 37612-69-4 CH$LINK: INCHIKEY FWLORMQUOWCQPO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109698.txt b/BAFG/MSBNK-BAFG-CSL231109698.txt index 0a9128a9b25..566812f6089 100644 --- a/BAFG/MSBNK-BAFG-CSL231109698.txt +++ b/BAFG/MSBNK-BAFG-CSL231109698.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1 CH$IUPAC: InChI=1S/C27H50N/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-28(2,3)26-27-23-20-19-21-24-27/h19-21,23-24H,4-18,22,25-26H2,1-3H3/q+1 CH$LINK: CAS 37612-69-4 CH$LINK: INCHIKEY FWLORMQUOWCQPO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109699.txt b/BAFG/MSBNK-BAFG-CSL231109699.txt index 130a707d58f..765c82ea734 100644 --- a/BAFG/MSBNK-BAFG-CSL231109699.txt +++ b/BAFG/MSBNK-BAFG-CSL231109699.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1 CH$IUPAC: InChI=1S/C27H50N/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-28(2,3)26-27-23-20-19-21-24-27/h19-21,23-24H,4-18,22,25-26H2,1-3H3/q+1 CH$LINK: CAS 37612-69-4 CH$LINK: INCHIKEY FWLORMQUOWCQPO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311097.txt b/BAFG/MSBNK-BAFG-CSL2311097.txt index 1cce00195f1..84b337b18c3 100644 --- a/BAFG/MSBNK-BAFG-CSL2311097.txt +++ b/BAFG/MSBNK-BAFG-CSL2311097.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCC[N+](C)(C)CCNC(=O)CCCCCCCCCCC CH$IUPAC: InChI=1S/C30H62N2O/c1-5-7-9-11-13-15-16-17-19-21-23-25-28-32(3,4)29-27-31-30(33)26-24-22-20-18-14-12-10-8-6-2/h5-29H2,1-4H3/p+1 CH$LINK: CAS 114622-57-0 CH$LINK: INCHIKEY FFBIRENCNBBTSF-UHFFFAOYSA-O +CH$LINK: ChemOnt CHEMONTID:0000331; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty amides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23110970.txt b/BAFG/MSBNK-BAFG-CSL23110970.txt index facf0f10d08..d7de944cbe7 100644 --- a/BAFG/MSBNK-BAFG-CSL23110970.txt +++ b/BAFG/MSBNK-BAFG-CSL23110970.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCCCCN1C=C[CH+]C=C1 CH$IUPAC: InChI=1S/C21H38N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22/h15,17-18,20-21H,2-14,16,19H2,1H3/q+1 CH$LINK: CAS 7773-52-6 CH$LINK: INCHIKEY NEUSVAOJNUQRTM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001764; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridinium derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109700.txt b/BAFG/MSBNK-BAFG-CSL231109700.txt index a89374a9660..7a0aafab00a 100644 --- a/BAFG/MSBNK-BAFG-CSL231109700.txt +++ b/BAFG/MSBNK-BAFG-CSL231109700.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1 CH$IUPAC: InChI=1S/C27H50N/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-28(2,3)26-27-23-20-19-21-24-27/h19-21,23-24H,4-18,22,25-26H2,1-3H3/q+1 CH$LINK: CAS 37612-69-4 CH$LINK: INCHIKEY FWLORMQUOWCQPO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109701.txt b/BAFG/MSBNK-BAFG-CSL231109701.txt index 404585559fb..55319a2ce73 100644 --- a/BAFG/MSBNK-BAFG-CSL231109701.txt +++ b/BAFG/MSBNK-BAFG-CSL231109701.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1 CH$IUPAC: InChI=1S/C27H50N/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-28(2,3)26-27-23-20-19-21-24-27/h19-21,23-24H,4-18,22,25-26H2,1-3H3/q+1 CH$LINK: CAS 37612-69-4 CH$LINK: INCHIKEY FWLORMQUOWCQPO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109702.txt b/BAFG/MSBNK-BAFG-CSL231109702.txt index a3b0541cb1a..2ef8e0caea6 100644 --- a/BAFG/MSBNK-BAFG-CSL231109702.txt +++ b/BAFG/MSBNK-BAFG-CSL231109702.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1 CH$IUPAC: InChI=1S/C27H50N/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-28(2,3)26-27-23-20-19-21-24-27/h19-21,23-24H,4-18,22,25-26H2,1-3H3/q+1 CH$LINK: CAS 37612-69-4 CH$LINK: INCHIKEY FWLORMQUOWCQPO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109703.txt b/BAFG/MSBNK-BAFG-CSL231109703.txt index 243f3815d0c..6bcf480852a 100644 --- a/BAFG/MSBNK-BAFG-CSL231109703.txt +++ b/BAFG/MSBNK-BAFG-CSL231109703.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1 CH$IUPAC: InChI=1S/C27H50N/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-28(2,3)26-27-23-20-19-21-24-27/h19-21,23-24H,4-18,22,25-26H2,1-3H3/q+1 CH$LINK: CAS 37612-69-4 CH$LINK: INCHIKEY FWLORMQUOWCQPO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109704.txt b/BAFG/MSBNK-BAFG-CSL231109704.txt index 98c06ac09be..b9dfe30d552 100644 --- a/BAFG/MSBNK-BAFG-CSL231109704.txt +++ b/BAFG/MSBNK-BAFG-CSL231109704.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1 CH$IUPAC: InChI=1S/C27H50N/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-28(2,3)26-27-23-20-19-21-24-27/h19-21,23-24H,4-18,22,25-26H2,1-3H3/q+1 CH$LINK: CAS 37612-69-4 CH$LINK: INCHIKEY FWLORMQUOWCQPO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109705.txt b/BAFG/MSBNK-BAFG-CSL231109705.txt index fed8bfa6270..e7ac4c473a4 100644 --- a/BAFG/MSBNK-BAFG-CSL231109705.txt +++ b/BAFG/MSBNK-BAFG-CSL231109705.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCC[N+](CCCCCCC)(CCCCCCC)CCCCCCC CH$IUPAC: InChI=1S/C28H60N/c1-5-9-13-17-21-25-29(26-22-18-14-10-6-2,27-23-19-15-11-7-3)28-24-20-16-12-8-4/h5-28H2,1-4H3/q+1 CH$LINK: CAS 35414-25-6 CH$LINK: INCHIKEY YFZDLRVCXDBOPH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109706.txt b/BAFG/MSBNK-BAFG-CSL231109706.txt index d06701db03a..0fecc075c1f 100644 --- a/BAFG/MSBNK-BAFG-CSL231109706.txt +++ b/BAFG/MSBNK-BAFG-CSL231109706.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCC[N+](CCCCCCC)(CCCCCCC)CCCCCCC CH$IUPAC: InChI=1S/C28H60N/c1-5-9-13-17-21-25-29(26-22-18-14-10-6-2,27-23-19-15-11-7-3)28-24-20-16-12-8-4/h5-28H2,1-4H3/q+1 CH$LINK: CAS 35414-25-6 CH$LINK: INCHIKEY YFZDLRVCXDBOPH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109707.txt b/BAFG/MSBNK-BAFG-CSL231109707.txt index 43028e51c49..8c3c4a6bc25 100644 --- a/BAFG/MSBNK-BAFG-CSL231109707.txt +++ b/BAFG/MSBNK-BAFG-CSL231109707.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCC[N+](CCCCCCC)(CCCCCCC)CCCCCCC CH$IUPAC: InChI=1S/C28H60N/c1-5-9-13-17-21-25-29(26-22-18-14-10-6-2,27-23-19-15-11-7-3)28-24-20-16-12-8-4/h5-28H2,1-4H3/q+1 CH$LINK: CAS 35414-25-6 CH$LINK: INCHIKEY YFZDLRVCXDBOPH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109708.txt b/BAFG/MSBNK-BAFG-CSL231109708.txt index adb7bf62b4e..f9f995366a0 100644 --- a/BAFG/MSBNK-BAFG-CSL231109708.txt +++ b/BAFG/MSBNK-BAFG-CSL231109708.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCC[N+](CCCCCCC)(CCCCCCC)CCCCCCC CH$IUPAC: InChI=1S/C28H60N/c1-5-9-13-17-21-25-29(26-22-18-14-10-6-2,27-23-19-15-11-7-3)28-24-20-16-12-8-4/h5-28H2,1-4H3/q+1 CH$LINK: CAS 35414-25-6 CH$LINK: INCHIKEY YFZDLRVCXDBOPH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109709.txt b/BAFG/MSBNK-BAFG-CSL231109709.txt index 1ccb693be56..1800944968f 100644 --- a/BAFG/MSBNK-BAFG-CSL231109709.txt +++ b/BAFG/MSBNK-BAFG-CSL231109709.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCC[N+](CCCCCCC)(CCCCCCC)CCCCCCC CH$IUPAC: InChI=1S/C28H60N/c1-5-9-13-17-21-25-29(26-22-18-14-10-6-2,27-23-19-15-11-7-3)28-24-20-16-12-8-4/h5-28H2,1-4H3/q+1 CH$LINK: CAS 35414-25-6 CH$LINK: INCHIKEY YFZDLRVCXDBOPH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23110971.txt b/BAFG/MSBNK-BAFG-CSL23110971.txt index 26c3f6b5a5e..b6a31c24b46 100644 --- a/BAFG/MSBNK-BAFG-CSL23110971.txt +++ b/BAFG/MSBNK-BAFG-CSL23110971.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCCCCN1C=C[CH+]C=C1 CH$IUPAC: InChI=1S/C21H38N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22/h15,17-18,20-21H,2-14,16,19H2,1H3/q+1 CH$LINK: CAS 7773-52-6 CH$LINK: INCHIKEY NEUSVAOJNUQRTM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001764; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridinium derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109710.txt b/BAFG/MSBNK-BAFG-CSL231109710.txt index ca10a2091a4..b927a9417f2 100644 --- a/BAFG/MSBNK-BAFG-CSL231109710.txt +++ b/BAFG/MSBNK-BAFG-CSL231109710.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCC[N+](CCCCCCC)(CCCCCCC)CCCCCCC CH$IUPAC: InChI=1S/C28H60N/c1-5-9-13-17-21-25-29(26-22-18-14-10-6-2,27-23-19-15-11-7-3)28-24-20-16-12-8-4/h5-28H2,1-4H3/q+1 CH$LINK: CAS 35414-25-6 CH$LINK: INCHIKEY YFZDLRVCXDBOPH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109711.txt b/BAFG/MSBNK-BAFG-CSL231109711.txt index d6b82253c0f..fa933f53486 100644 --- a/BAFG/MSBNK-BAFG-CSL231109711.txt +++ b/BAFG/MSBNK-BAFG-CSL231109711.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCC[N+](CCCCCCC)(CCCCCCC)CCCCCCC CH$IUPAC: InChI=1S/C28H60N/c1-5-9-13-17-21-25-29(26-22-18-14-10-6-2,27-23-19-15-11-7-3)28-24-20-16-12-8-4/h5-28H2,1-4H3/q+1 CH$LINK: CAS 35414-25-6 CH$LINK: INCHIKEY YFZDLRVCXDBOPH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109712.txt b/BAFG/MSBNK-BAFG-CSL231109712.txt index 23ed3a85f24..4c4032ad8fb 100644 --- a/BAFG/MSBNK-BAFG-CSL231109712.txt +++ b/BAFG/MSBNK-BAFG-CSL231109712.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCC[N+](CCCCCCC)(CCCCCCC)CCCCCCC CH$IUPAC: InChI=1S/C28H60N/c1-5-9-13-17-21-25-29(26-22-18-14-10-6-2,27-23-19-15-11-7-3)28-24-20-16-12-8-4/h5-28H2,1-4H3/q+1 CH$LINK: CAS 35414-25-6 CH$LINK: INCHIKEY YFZDLRVCXDBOPH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109713.txt b/BAFG/MSBNK-BAFG-CSL231109713.txt index e01f3cd1020..4445c1a87d7 100644 --- a/BAFG/MSBNK-BAFG-CSL231109713.txt +++ b/BAFG/MSBNK-BAFG-CSL231109713.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCC[N+](CCCCCCC)(CCCCCCC)CCCCCCC CH$IUPAC: InChI=1S/C28H60N/c1-5-9-13-17-21-25-29(26-22-18-14-10-6-2,27-23-19-15-11-7-3)28-24-20-16-12-8-4/h5-28H2,1-4H3/q+1 CH$LINK: CAS 35414-25-6 CH$LINK: INCHIKEY YFZDLRVCXDBOPH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109714.txt b/BAFG/MSBNK-BAFG-CSL231109714.txt index 7f2acb03dce..c06d35e1c42 100644 --- a/BAFG/MSBNK-BAFG-CSL231109714.txt +++ b/BAFG/MSBNK-BAFG-CSL231109714.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCC[N+](CCCCCCC)(CCCCCCC)CCCCCCC CH$IUPAC: InChI=1S/C28H60N/c1-5-9-13-17-21-25-29(26-22-18-14-10-6-2,27-23-19-15-11-7-3)28-24-20-16-12-8-4/h5-28H2,1-4H3/q+1 CH$LINK: CAS 35414-25-6 CH$LINK: INCHIKEY YFZDLRVCXDBOPH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109715.txt b/BAFG/MSBNK-BAFG-CSL231109715.txt index ae2b4e1f1e3..b4d70469cf0 100644 --- a/BAFG/MSBNK-BAFG-CSL231109715.txt +++ b/BAFG/MSBNK-BAFG-CSL231109715.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCC[N+](CCCCCCC)(CCCCCCC)CCCCCCC CH$IUPAC: InChI=1S/C28H60N/c1-5-9-13-17-21-25-29(26-22-18-14-10-6-2,27-23-19-15-11-7-3)28-24-20-16-12-8-4/h5-28H2,1-4H3/q+1 CH$LINK: CAS 35414-25-6 CH$LINK: INCHIKEY YFZDLRVCXDBOPH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109716.txt b/BAFG/MSBNK-BAFG-CSL231109716.txt index 72de55d51c5..54516ed8813 100644 --- a/BAFG/MSBNK-BAFG-CSL231109716.txt +++ b/BAFG/MSBNK-BAFG-CSL231109716.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCC[N+](CCCCCCC)(CCCCCCC)CCCCCCC CH$IUPAC: InChI=1S/C28H60N/c1-5-9-13-17-21-25-29(26-22-18-14-10-6-2,27-23-19-15-11-7-3)28-24-20-16-12-8-4/h5-28H2,1-4H3/q+1 CH$LINK: CAS 35414-25-6 CH$LINK: INCHIKEY YFZDLRVCXDBOPH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109717.txt b/BAFG/MSBNK-BAFG-CSL231109717.txt index 307c2d525cc..13520059726 100644 --- a/BAFG/MSBNK-BAFG-CSL231109717.txt +++ b/BAFG/MSBNK-BAFG-CSL231109717.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCC[N+](CCCCCCC)(CCCCCCC)CCCCCCC CH$IUPAC: InChI=1S/C28H60N/c1-5-9-13-17-21-25-29(26-22-18-14-10-6-2,27-23-19-15-11-7-3)28-24-20-16-12-8-4/h5-28H2,1-4H3/q+1 CH$LINK: CAS 35414-25-6 CH$LINK: INCHIKEY YFZDLRVCXDBOPH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109718.txt b/BAFG/MSBNK-BAFG-CSL231109718.txt index c5f956d99e8..a2771cdbcc9 100644 --- a/BAFG/MSBNK-BAFG-CSL231109718.txt +++ b/BAFG/MSBNK-BAFG-CSL231109718.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCC[N+](CCCCCCC)(CCCCCCC)CCCCCCC CH$IUPAC: InChI=1S/C28H60N/c1-5-9-13-17-21-25-29(26-22-18-14-10-6-2,27-23-19-15-11-7-3)28-24-20-16-12-8-4/h5-28H2,1-4H3/q+1 CH$LINK: CAS 35414-25-6 CH$LINK: INCHIKEY YFZDLRVCXDBOPH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109719.txt b/BAFG/MSBNK-BAFG-CSL231109719.txt index e961d3f9c14..041e012ccef 100644 --- a/BAFG/MSBNK-BAFG-CSL231109719.txt +++ b/BAFG/MSBNK-BAFG-CSL231109719.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCC[N+](CCCCCCC)(CCCCCCC)CCCCCCC CH$IUPAC: InChI=1S/C28H60N/c1-5-9-13-17-21-25-29(26-22-18-14-10-6-2,27-23-19-15-11-7-3)28-24-20-16-12-8-4/h5-28H2,1-4H3/q+1 CH$LINK: CAS 35414-25-6 CH$LINK: INCHIKEY YFZDLRVCXDBOPH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23110972.txt b/BAFG/MSBNK-BAFG-CSL23110972.txt index 8e87fa1d87b..f81838617b9 100644 --- a/BAFG/MSBNK-BAFG-CSL23110972.txt +++ b/BAFG/MSBNK-BAFG-CSL23110972.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCCCCN1C=C[CH+]C=C1 CH$IUPAC: InChI=1S/C21H38N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22/h15,17-18,20-21H,2-14,16,19H2,1H3/q+1 CH$LINK: CAS 7773-52-6 CH$LINK: INCHIKEY NEUSVAOJNUQRTM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001764; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridinium derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109720.txt b/BAFG/MSBNK-BAFG-CSL231109720.txt index 4133dbee199..6256b277ab5 100644 --- a/BAFG/MSBNK-BAFG-CSL231109720.txt +++ b/BAFG/MSBNK-BAFG-CSL231109720.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCC[N+](CCCCCCC)(CCCCCCC)CCCCCCC CH$IUPAC: InChI=1S/C28H60N/c1-5-9-13-17-21-25-29(26-22-18-14-10-6-2,27-23-19-15-11-7-3)28-24-20-16-12-8-4/h5-28H2,1-4H3/q+1 CH$LINK: CAS 35414-25-6 CH$LINK: INCHIKEY YFZDLRVCXDBOPH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109721.txt b/BAFG/MSBNK-BAFG-CSL231109721.txt index ccb5c27e9a7..2a0fed284dd 100644 --- a/BAFG/MSBNK-BAFG-CSL231109721.txt +++ b/BAFG/MSBNK-BAFG-CSL231109721.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCCOCC[N+](C)(C)Cc1ccccc1 CH$IUPAC: InChI=1S/C23H42NO/c1-4-5-6-7-8-9-10-11-12-16-20-25-21-19-24(2,3)22-23-17-14-13-15-18-23/h13-15,17-18H,4-12,16,19-22H2,1-3H3/q+1 CH$LINK: CAS 194874-45-8 CH$LINK: INCHIKEY SWTCNSQVRSSFNN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109722.txt b/BAFG/MSBNK-BAFG-CSL231109722.txt index dd50f849082..0006abed10a 100644 --- a/BAFG/MSBNK-BAFG-CSL231109722.txt +++ b/BAFG/MSBNK-BAFG-CSL231109722.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCCOCC[N+](C)(C)Cc1ccccc1 CH$IUPAC: InChI=1S/C23H42NO/c1-4-5-6-7-8-9-10-11-12-16-20-25-21-19-24(2,3)22-23-17-14-13-15-18-23/h13-15,17-18H,4-12,16,19-22H2,1-3H3/q+1 CH$LINK: CAS 194874-45-8 CH$LINK: INCHIKEY SWTCNSQVRSSFNN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109723.txt b/BAFG/MSBNK-BAFG-CSL231109723.txt index f5e47b301d3..8a8bd98e7f9 100644 --- a/BAFG/MSBNK-BAFG-CSL231109723.txt +++ b/BAFG/MSBNK-BAFG-CSL231109723.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCCOCC[N+](C)(C)Cc1ccccc1 CH$IUPAC: InChI=1S/C23H42NO/c1-4-5-6-7-8-9-10-11-12-16-20-25-21-19-24(2,3)22-23-17-14-13-15-18-23/h13-15,17-18H,4-12,16,19-22H2,1-3H3/q+1 CH$LINK: CAS 194874-45-8 CH$LINK: INCHIKEY SWTCNSQVRSSFNN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109724.txt b/BAFG/MSBNK-BAFG-CSL231109724.txt index a49c6022e20..540b1c6828b 100644 --- a/BAFG/MSBNK-BAFG-CSL231109724.txt +++ b/BAFG/MSBNK-BAFG-CSL231109724.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCCOCC[N+](C)(C)Cc1ccccc1 CH$IUPAC: InChI=1S/C23H42NO/c1-4-5-6-7-8-9-10-11-12-16-20-25-21-19-24(2,3)22-23-17-14-13-15-18-23/h13-15,17-18H,4-12,16,19-22H2,1-3H3/q+1 CH$LINK: CAS 194874-45-8 CH$LINK: INCHIKEY SWTCNSQVRSSFNN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109725.txt b/BAFG/MSBNK-BAFG-CSL231109725.txt index 6af653b4e9e..6c10a488df9 100644 --- a/BAFG/MSBNK-BAFG-CSL231109725.txt +++ b/BAFG/MSBNK-BAFG-CSL231109725.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCCOCC[N+](C)(C)Cc1ccccc1 CH$IUPAC: InChI=1S/C23H42NO/c1-4-5-6-7-8-9-10-11-12-16-20-25-21-19-24(2,3)22-23-17-14-13-15-18-23/h13-15,17-18H,4-12,16,19-22H2,1-3H3/q+1 CH$LINK: CAS 194874-45-8 CH$LINK: INCHIKEY SWTCNSQVRSSFNN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109726.txt b/BAFG/MSBNK-BAFG-CSL231109726.txt index 2aab7b93d4c..3cb2be19f0e 100644 --- a/BAFG/MSBNK-BAFG-CSL231109726.txt +++ b/BAFG/MSBNK-BAFG-CSL231109726.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCCOCC[N+](C)(C)Cc1ccccc1 CH$IUPAC: InChI=1S/C23H42NO/c1-4-5-6-7-8-9-10-11-12-16-20-25-21-19-24(2,3)22-23-17-14-13-15-18-23/h13-15,17-18H,4-12,16,19-22H2,1-3H3/q+1 CH$LINK: CAS 194874-45-8 CH$LINK: INCHIKEY SWTCNSQVRSSFNN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109727.txt b/BAFG/MSBNK-BAFG-CSL231109727.txt index e09d9713a19..4e7839e84f5 100644 --- a/BAFG/MSBNK-BAFG-CSL231109727.txt +++ b/BAFG/MSBNK-BAFG-CSL231109727.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCCOCC[N+](C)(C)Cc1ccccc1 CH$IUPAC: InChI=1S/C23H42NO/c1-4-5-6-7-8-9-10-11-12-16-20-25-21-19-24(2,3)22-23-17-14-13-15-18-23/h13-15,17-18H,4-12,16,19-22H2,1-3H3/q+1 CH$LINK: CAS 194874-45-8 CH$LINK: INCHIKEY SWTCNSQVRSSFNN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109728.txt b/BAFG/MSBNK-BAFG-CSL231109728.txt index 6a91d124973..ef58543922c 100644 --- a/BAFG/MSBNK-BAFG-CSL231109728.txt +++ b/BAFG/MSBNK-BAFG-CSL231109728.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCCOCC[N+](C)(C)Cc1ccccc1 CH$IUPAC: InChI=1S/C23H42NO/c1-4-5-6-7-8-9-10-11-12-16-20-25-21-19-24(2,3)22-23-17-14-13-15-18-23/h13-15,17-18H,4-12,16,19-22H2,1-3H3/q+1 CH$LINK: CAS 194874-45-8 CH$LINK: INCHIKEY SWTCNSQVRSSFNN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109729.txt b/BAFG/MSBNK-BAFG-CSL231109729.txt index b3a342c9d5c..9edc6bb9d11 100644 --- a/BAFG/MSBNK-BAFG-CSL231109729.txt +++ b/BAFG/MSBNK-BAFG-CSL231109729.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCCOCC[N+](C)(C)Cc1ccccc1 CH$IUPAC: InChI=1S/C23H42NO/c1-4-5-6-7-8-9-10-11-12-16-20-25-21-19-24(2,3)22-23-17-14-13-15-18-23/h13-15,17-18H,4-12,16,19-22H2,1-3H3/q+1 CH$LINK: CAS 194874-45-8 CH$LINK: INCHIKEY SWTCNSQVRSSFNN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23110973.txt b/BAFG/MSBNK-BAFG-CSL23110973.txt index 888d03f3f5a..91613b2855d 100644 --- a/BAFG/MSBNK-BAFG-CSL23110973.txt +++ b/BAFG/MSBNK-BAFG-CSL23110973.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCCCCN1C=C[CH+]C=C1 CH$IUPAC: InChI=1S/C21H38N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22/h15,17-18,20-21H,2-14,16,19H2,1H3/q+1 CH$LINK: CAS 7773-52-6 CH$LINK: INCHIKEY NEUSVAOJNUQRTM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001764; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridinium derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109730.txt b/BAFG/MSBNK-BAFG-CSL231109730.txt index 37a09791d29..1ffe1cc0bc2 100644 --- a/BAFG/MSBNK-BAFG-CSL231109730.txt +++ b/BAFG/MSBNK-BAFG-CSL231109730.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCCOCC[N+](C)(C)Cc1ccccc1 CH$IUPAC: InChI=1S/C23H42NO/c1-4-5-6-7-8-9-10-11-12-16-20-25-21-19-24(2,3)22-23-17-14-13-15-18-23/h13-15,17-18H,4-12,16,19-22H2,1-3H3/q+1 CH$LINK: CAS 194874-45-8 CH$LINK: INCHIKEY SWTCNSQVRSSFNN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109731.txt b/BAFG/MSBNK-BAFG-CSL231109731.txt index a47e492c788..afa9072c2b0 100644 --- a/BAFG/MSBNK-BAFG-CSL231109731.txt +++ b/BAFG/MSBNK-BAFG-CSL231109731.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCCOCC[N+](C)(C)Cc1ccccc1 CH$IUPAC: InChI=1S/C23H42NO/c1-4-5-6-7-8-9-10-11-12-16-20-25-21-19-24(2,3)22-23-17-14-13-15-18-23/h13-15,17-18H,4-12,16,19-22H2,1-3H3/q+1 CH$LINK: CAS 194874-45-8 CH$LINK: INCHIKEY SWTCNSQVRSSFNN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109732.txt b/BAFG/MSBNK-BAFG-CSL231109732.txt index f070cacd3ff..74157d53b08 100644 --- a/BAFG/MSBNK-BAFG-CSL231109732.txt +++ b/BAFG/MSBNK-BAFG-CSL231109732.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCCOCC[N+](C)(C)Cc1ccccc1 CH$IUPAC: InChI=1S/C23H42NO/c1-4-5-6-7-8-9-10-11-12-16-20-25-21-19-24(2,3)22-23-17-14-13-15-18-23/h13-15,17-18H,4-12,16,19-22H2,1-3H3/q+1 CH$LINK: CAS 194874-45-8 CH$LINK: INCHIKEY SWTCNSQVRSSFNN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109733.txt b/BAFG/MSBNK-BAFG-CSL231109733.txt index f84bedede1e..34b45174ae4 100644 --- a/BAFG/MSBNK-BAFG-CSL231109733.txt +++ b/BAFG/MSBNK-BAFG-CSL231109733.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCCOCC[N+](C)(C)Cc1ccccc1 CH$IUPAC: InChI=1S/C23H42NO/c1-4-5-6-7-8-9-10-11-12-16-20-25-21-19-24(2,3)22-23-17-14-13-15-18-23/h13-15,17-18H,4-12,16,19-22H2,1-3H3/q+1 CH$LINK: CAS 194874-45-8 CH$LINK: INCHIKEY SWTCNSQVRSSFNN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109734.txt b/BAFG/MSBNK-BAFG-CSL231109734.txt index e01679715dd..650292a45ab 100644 --- a/BAFG/MSBNK-BAFG-CSL231109734.txt +++ b/BAFG/MSBNK-BAFG-CSL231109734.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCCOCC[N+](C)(C)Cc1ccccc1 CH$IUPAC: InChI=1S/C23H42NO/c1-4-5-6-7-8-9-10-11-12-16-20-25-21-19-24(2,3)22-23-17-14-13-15-18-23/h13-15,17-18H,4-12,16,19-22H2,1-3H3/q+1 CH$LINK: CAS 194874-45-8 CH$LINK: INCHIKEY SWTCNSQVRSSFNN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109735.txt b/BAFG/MSBNK-BAFG-CSL231109735.txt index f6b4a9b8653..72aff286f68 100644 --- a/BAFG/MSBNK-BAFG-CSL231109735.txt +++ b/BAFG/MSBNK-BAFG-CSL231109735.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCCOCC[N+](C)(C)Cc1ccccc1 CH$IUPAC: InChI=1S/C23H42NO/c1-4-5-6-7-8-9-10-11-12-16-20-25-21-19-24(2,3)22-23-17-14-13-15-18-23/h13-15,17-18H,4-12,16,19-22H2,1-3H3/q+1 CH$LINK: CAS 194874-45-8 CH$LINK: INCHIKEY SWTCNSQVRSSFNN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109736.txt b/BAFG/MSBNK-BAFG-CSL231109736.txt index c24800393c0..122a97539ea 100644 --- a/BAFG/MSBNK-BAFG-CSL231109736.txt +++ b/BAFG/MSBNK-BAFG-CSL231109736.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCCOCC[N+](C)(C)Cc1ccccc1 CH$IUPAC: InChI=1S/C23H42NO/c1-4-5-6-7-8-9-10-11-12-16-20-25-21-19-24(2,3)22-23-17-14-13-15-18-23/h13-15,17-18H,4-12,16,19-22H2,1-3H3/q+1 CH$LINK: CAS 194874-45-8 CH$LINK: INCHIKEY SWTCNSQVRSSFNN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109737.txt b/BAFG/MSBNK-BAFG-CSL231109737.txt index c1148d481eb..5c343a87f44 100644 --- a/BAFG/MSBNK-BAFG-CSL231109737.txt +++ b/BAFG/MSBNK-BAFG-CSL231109737.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC[N+](CCC)(CCC)CCC CH$IUPAC: InChI=1S/C12H28N/c1-5-9-13(10-6-2,11-7-3)12-8-4/h5-12H2,1-4H3/q+1 CH$LINK: CAS 13010-31-6 CH$LINK: INCHIKEY OSBSFAARYOCBHB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109738.txt b/BAFG/MSBNK-BAFG-CSL231109738.txt index 500a127c1e9..0e6c9bfadb6 100644 --- a/BAFG/MSBNK-BAFG-CSL231109738.txt +++ b/BAFG/MSBNK-BAFG-CSL231109738.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC[N+](CCC)(CCC)CCC CH$IUPAC: InChI=1S/C12H28N/c1-5-9-13(10-6-2,11-7-3)12-8-4/h5-12H2,1-4H3/q+1 CH$LINK: CAS 13010-31-6 CH$LINK: INCHIKEY OSBSFAARYOCBHB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109739.txt b/BAFG/MSBNK-BAFG-CSL231109739.txt index a6853c8ee4a..7cb46e87fd6 100644 --- a/BAFG/MSBNK-BAFG-CSL231109739.txt +++ b/BAFG/MSBNK-BAFG-CSL231109739.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC[N+](CCC)(CCC)CCC CH$IUPAC: InChI=1S/C12H28N/c1-5-9-13(10-6-2,11-7-3)12-8-4/h5-12H2,1-4H3/q+1 CH$LINK: CAS 13010-31-6 CH$LINK: INCHIKEY OSBSFAARYOCBHB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23110974.txt b/BAFG/MSBNK-BAFG-CSL23110974.txt index 0f3ce047bef..9b41fb31f69 100644 --- a/BAFG/MSBNK-BAFG-CSL23110974.txt +++ b/BAFG/MSBNK-BAFG-CSL23110974.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCCCCN1C=C[CH+]C=C1 CH$IUPAC: InChI=1S/C21H38N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22/h15,17-18,20-21H,2-14,16,19H2,1H3/q+1 CH$LINK: CAS 7773-52-6 CH$LINK: INCHIKEY NEUSVAOJNUQRTM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001764; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridinium derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109740.txt b/BAFG/MSBNK-BAFG-CSL231109740.txt index 5642fe6371d..5670033bec9 100644 --- a/BAFG/MSBNK-BAFG-CSL231109740.txt +++ b/BAFG/MSBNK-BAFG-CSL231109740.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC[N+](CCC)(CCC)CCC CH$IUPAC: InChI=1S/C12H28N/c1-5-9-13(10-6-2,11-7-3)12-8-4/h5-12H2,1-4H3/q+1 CH$LINK: CAS 13010-31-6 CH$LINK: INCHIKEY OSBSFAARYOCBHB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109741.txt b/BAFG/MSBNK-BAFG-CSL231109741.txt index c3297df61a1..c8af92c1ab4 100644 --- a/BAFG/MSBNK-BAFG-CSL231109741.txt +++ b/BAFG/MSBNK-BAFG-CSL231109741.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC[N+](CCC)(CCC)CCC CH$IUPAC: InChI=1S/C12H28N/c1-5-9-13(10-6-2,11-7-3)12-8-4/h5-12H2,1-4H3/q+1 CH$LINK: CAS 13010-31-6 CH$LINK: INCHIKEY OSBSFAARYOCBHB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109742.txt b/BAFG/MSBNK-BAFG-CSL231109742.txt index 3ea7a18d5dd..288740430bd 100644 --- a/BAFG/MSBNK-BAFG-CSL231109742.txt +++ b/BAFG/MSBNK-BAFG-CSL231109742.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC[N+](CCC)(CCC)CCC CH$IUPAC: InChI=1S/C12H28N/c1-5-9-13(10-6-2,11-7-3)12-8-4/h5-12H2,1-4H3/q+1 CH$LINK: CAS 13010-31-6 CH$LINK: INCHIKEY OSBSFAARYOCBHB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109743.txt b/BAFG/MSBNK-BAFG-CSL231109743.txt index 8754f58e40e..d86d5a4d17e 100644 --- a/BAFG/MSBNK-BAFG-CSL231109743.txt +++ b/BAFG/MSBNK-BAFG-CSL231109743.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC[N+](CCC)(CCC)CCC CH$IUPAC: InChI=1S/C12H28N/c1-5-9-13(10-6-2,11-7-3)12-8-4/h5-12H2,1-4H3/q+1 CH$LINK: CAS 13010-31-6 CH$LINK: INCHIKEY OSBSFAARYOCBHB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109744.txt b/BAFG/MSBNK-BAFG-CSL231109744.txt index 9c96d5a5416..e10b8f44da4 100644 --- a/BAFG/MSBNK-BAFG-CSL231109744.txt +++ b/BAFG/MSBNK-BAFG-CSL231109744.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC[N+](CCC)(CCC)CCC CH$IUPAC: InChI=1S/C12H28N/c1-5-9-13(10-6-2,11-7-3)12-8-4/h5-12H2,1-4H3/q+1 CH$LINK: CAS 13010-31-6 CH$LINK: INCHIKEY OSBSFAARYOCBHB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109745.txt b/BAFG/MSBNK-BAFG-CSL231109745.txt index 1fdcad8eac3..57b2a514afc 100644 --- a/BAFG/MSBNK-BAFG-CSL231109745.txt +++ b/BAFG/MSBNK-BAFG-CSL231109745.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC[N+](CCC)(CCC)CCC CH$IUPAC: InChI=1S/C12H28N/c1-5-9-13(10-6-2,11-7-3)12-8-4/h5-12H2,1-4H3/q+1 CH$LINK: CAS 13010-31-6 CH$LINK: INCHIKEY OSBSFAARYOCBHB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109746.txt b/BAFG/MSBNK-BAFG-CSL231109746.txt index b2136c8ba5e..2bb5d02b7bf 100644 --- a/BAFG/MSBNK-BAFG-CSL231109746.txt +++ b/BAFG/MSBNK-BAFG-CSL231109746.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC[N+](CCC)(CCC)CCC CH$IUPAC: InChI=1S/C12H28N/c1-5-9-13(10-6-2,11-7-3)12-8-4/h5-12H2,1-4H3/q+1 CH$LINK: CAS 13010-31-6 CH$LINK: INCHIKEY OSBSFAARYOCBHB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109747.txt b/BAFG/MSBNK-BAFG-CSL231109747.txt index 608c390fa73..89112a950f8 100644 --- a/BAFG/MSBNK-BAFG-CSL231109747.txt +++ b/BAFG/MSBNK-BAFG-CSL231109747.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC[N+](CCC)(CCC)CCC CH$IUPAC: InChI=1S/C12H28N/c1-5-9-13(10-6-2,11-7-3)12-8-4/h5-12H2,1-4H3/q+1 CH$LINK: CAS 13010-31-6 CH$LINK: INCHIKEY OSBSFAARYOCBHB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109748.txt b/BAFG/MSBNK-BAFG-CSL231109748.txt index ca7c5b6ae3f..6e2e756f645 100644 --- a/BAFG/MSBNK-BAFG-CSL231109748.txt +++ b/BAFG/MSBNK-BAFG-CSL231109748.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC[N+](CCC)(CCC)CCC CH$IUPAC: InChI=1S/C12H28N/c1-5-9-13(10-6-2,11-7-3)12-8-4/h5-12H2,1-4H3/q+1 CH$LINK: CAS 13010-31-6 CH$LINK: INCHIKEY OSBSFAARYOCBHB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109749.txt b/BAFG/MSBNK-BAFG-CSL231109749.txt index 72c84741ea2..8517e4d86fa 100644 --- a/BAFG/MSBNK-BAFG-CSL231109749.txt +++ b/BAFG/MSBNK-BAFG-CSL231109749.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC[N+](CCC)(CCC)CCC CH$IUPAC: InChI=1S/C12H28N/c1-5-9-13(10-6-2,11-7-3)12-8-4/h5-12H2,1-4H3/q+1 CH$LINK: CAS 13010-31-6 CH$LINK: INCHIKEY OSBSFAARYOCBHB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23110975.txt b/BAFG/MSBNK-BAFG-CSL23110975.txt index 47fb4927c36..4961de7ec1f 100644 --- a/BAFG/MSBNK-BAFG-CSL23110975.txt +++ b/BAFG/MSBNK-BAFG-CSL23110975.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCCCCN1C=C[CH+]C=C1 CH$IUPAC: InChI=1S/C21H38N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22/h15,17-18,20-21H,2-14,16,19H2,1H3/q+1 CH$LINK: CAS 7773-52-6 CH$LINK: INCHIKEY NEUSVAOJNUQRTM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001764; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridinium derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109750.txt b/BAFG/MSBNK-BAFG-CSL231109750.txt index cffaef24366..b7b78e6b556 100644 --- a/BAFG/MSBNK-BAFG-CSL231109750.txt +++ b/BAFG/MSBNK-BAFG-CSL231109750.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC[N+](CCC)(CCC)CCC CH$IUPAC: InChI=1S/C12H28N/c1-5-9-13(10-6-2,11-7-3)12-8-4/h5-12H2,1-4H3/q+1 CH$LINK: CAS 13010-31-6 CH$LINK: INCHIKEY OSBSFAARYOCBHB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109751.txt b/BAFG/MSBNK-BAFG-CSL231109751.txt index 19122bc9e4f..145936acaca 100644 --- a/BAFG/MSBNK-BAFG-CSL231109751.txt +++ b/BAFG/MSBNK-BAFG-CSL231109751.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC[N+](CCC)(CCC)CCC CH$IUPAC: InChI=1S/C12H28N/c1-5-9-13(10-6-2,11-7-3)12-8-4/h5-12H2,1-4H3/q+1 CH$LINK: CAS 13010-31-6 CH$LINK: INCHIKEY OSBSFAARYOCBHB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109752.txt b/BAFG/MSBNK-BAFG-CSL231109752.txt index ebd0252ec0c..efc9b6bf507 100644 --- a/BAFG/MSBNK-BAFG-CSL231109752.txt +++ b/BAFG/MSBNK-BAFG-CSL231109752.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC[N+](CCC)(CCC)CCC CH$IUPAC: InChI=1S/C12H28N/c1-5-9-13(10-6-2,11-7-3)12-8-4/h5-12H2,1-4H3/q+1 CH$LINK: CAS 13010-31-6 CH$LINK: INCHIKEY OSBSFAARYOCBHB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109753.txt b/BAFG/MSBNK-BAFG-CSL231109753.txt index 80ced7fa5ea..5d7f5f2940b 100644 --- a/BAFG/MSBNK-BAFG-CSL231109753.txt +++ b/BAFG/MSBNK-BAFG-CSL231109753.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCC[N+](C)(C)Cc1ccccc1 CH$IUPAC: InChI=1S/C21H38N/c1-4-5-6-7-8-9-10-11-12-16-19-22(2,3)20-21-17-14-13-15-18-21/h13-15,17-18H,4-12,16,19-20H2,1-3H3/q+1 CH$LINK: CAS 10328-35-5 CH$LINK: INCHIKEY CYDRXTMLKJDRQH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109754.txt b/BAFG/MSBNK-BAFG-CSL231109754.txt index c47bbcef3cb..0999d40c199 100644 --- a/BAFG/MSBNK-BAFG-CSL231109754.txt +++ b/BAFG/MSBNK-BAFG-CSL231109754.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCC[N+](C)(C)Cc1ccccc1 CH$IUPAC: InChI=1S/C21H38N/c1-4-5-6-7-8-9-10-11-12-16-19-22(2,3)20-21-17-14-13-15-18-21/h13-15,17-18H,4-12,16,19-20H2,1-3H3/q+1 CH$LINK: CAS 10328-35-5 CH$LINK: INCHIKEY CYDRXTMLKJDRQH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109755.txt b/BAFG/MSBNK-BAFG-CSL231109755.txt index 2f59b56f649..45d4241dc47 100644 --- a/BAFG/MSBNK-BAFG-CSL231109755.txt +++ b/BAFG/MSBNK-BAFG-CSL231109755.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCC[N+](C)(C)Cc1ccccc1 CH$IUPAC: InChI=1S/C21H38N/c1-4-5-6-7-8-9-10-11-12-16-19-22(2,3)20-21-17-14-13-15-18-21/h13-15,17-18H,4-12,16,19-20H2,1-3H3/q+1 CH$LINK: CAS 10328-35-5 CH$LINK: INCHIKEY CYDRXTMLKJDRQH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109756.txt b/BAFG/MSBNK-BAFG-CSL231109756.txt index e11659a172e..c8231785be8 100644 --- a/BAFG/MSBNK-BAFG-CSL231109756.txt +++ b/BAFG/MSBNK-BAFG-CSL231109756.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCC[N+](C)(C)Cc1ccccc1 CH$IUPAC: InChI=1S/C21H38N/c1-4-5-6-7-8-9-10-11-12-16-19-22(2,3)20-21-17-14-13-15-18-21/h13-15,17-18H,4-12,16,19-20H2,1-3H3/q+1 CH$LINK: CAS 10328-35-5 CH$LINK: INCHIKEY CYDRXTMLKJDRQH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109757.txt b/BAFG/MSBNK-BAFG-CSL231109757.txt index 20548d9db8d..c727ca0433d 100644 --- a/BAFG/MSBNK-BAFG-CSL231109757.txt +++ b/BAFG/MSBNK-BAFG-CSL231109757.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCC[N+](C)(C)Cc1ccccc1 CH$IUPAC: InChI=1S/C21H38N/c1-4-5-6-7-8-9-10-11-12-16-19-22(2,3)20-21-17-14-13-15-18-21/h13-15,17-18H,4-12,16,19-20H2,1-3H3/q+1 CH$LINK: CAS 10328-35-5 CH$LINK: INCHIKEY CYDRXTMLKJDRQH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109758.txt b/BAFG/MSBNK-BAFG-CSL231109758.txt index ba7d369f543..b6a9720d432 100644 --- a/BAFG/MSBNK-BAFG-CSL231109758.txt +++ b/BAFG/MSBNK-BAFG-CSL231109758.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCC[N+](C)(C)Cc1ccccc1 CH$IUPAC: InChI=1S/C21H38N/c1-4-5-6-7-8-9-10-11-12-16-19-22(2,3)20-21-17-14-13-15-18-21/h13-15,17-18H,4-12,16,19-20H2,1-3H3/q+1 CH$LINK: CAS 10328-35-5 CH$LINK: INCHIKEY CYDRXTMLKJDRQH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109759.txt b/BAFG/MSBNK-BAFG-CSL231109759.txt index 6cf09a1249a..e85f50865cc 100644 --- a/BAFG/MSBNK-BAFG-CSL231109759.txt +++ b/BAFG/MSBNK-BAFG-CSL231109759.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCC[N+](C)(C)Cc1ccccc1 CH$IUPAC: InChI=1S/C21H38N/c1-4-5-6-7-8-9-10-11-12-16-19-22(2,3)20-21-17-14-13-15-18-21/h13-15,17-18H,4-12,16,19-20H2,1-3H3/q+1 CH$LINK: CAS 10328-35-5 CH$LINK: INCHIKEY CYDRXTMLKJDRQH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23110976.txt b/BAFG/MSBNK-BAFG-CSL23110976.txt index 132e14b9d52..2543bf759a3 100644 --- a/BAFG/MSBNK-BAFG-CSL23110976.txt +++ b/BAFG/MSBNK-BAFG-CSL23110976.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCCCCN1C=C[CH+]C=C1 CH$IUPAC: InChI=1S/C21H38N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22/h15,17-18,20-21H,2-14,16,19H2,1H3/q+1 CH$LINK: CAS 7773-52-6 CH$LINK: INCHIKEY NEUSVAOJNUQRTM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001764; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridinium derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109760.txt b/BAFG/MSBNK-BAFG-CSL231109760.txt index 9fd27f59ce6..73756586e96 100644 --- a/BAFG/MSBNK-BAFG-CSL231109760.txt +++ b/BAFG/MSBNK-BAFG-CSL231109760.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCC[N+](C)(C)Cc1ccccc1 CH$IUPAC: InChI=1S/C21H38N/c1-4-5-6-7-8-9-10-11-12-16-19-22(2,3)20-21-17-14-13-15-18-21/h13-15,17-18H,4-12,16,19-20H2,1-3H3/q+1 CH$LINK: CAS 10328-35-5 CH$LINK: INCHIKEY CYDRXTMLKJDRQH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109761.txt b/BAFG/MSBNK-BAFG-CSL231109761.txt index d98c71b9407..3fd9cd949be 100644 --- a/BAFG/MSBNK-BAFG-CSL231109761.txt +++ b/BAFG/MSBNK-BAFG-CSL231109761.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCC[N+](C)(C)Cc1ccccc1 CH$IUPAC: InChI=1S/C21H38N/c1-4-5-6-7-8-9-10-11-12-16-19-22(2,3)20-21-17-14-13-15-18-21/h13-15,17-18H,4-12,16,19-20H2,1-3H3/q+1 CH$LINK: CAS 10328-35-5 CH$LINK: INCHIKEY CYDRXTMLKJDRQH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109762.txt b/BAFG/MSBNK-BAFG-CSL231109762.txt index f95fddc5cca..548148aeeb8 100644 --- a/BAFG/MSBNK-BAFG-CSL231109762.txt +++ b/BAFG/MSBNK-BAFG-CSL231109762.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCC[N+](C)(C)Cc1ccccc1 CH$IUPAC: InChI=1S/C21H38N/c1-4-5-6-7-8-9-10-11-12-16-19-22(2,3)20-21-17-14-13-15-18-21/h13-15,17-18H,4-12,16,19-20H2,1-3H3/q+1 CH$LINK: CAS 10328-35-5 CH$LINK: INCHIKEY CYDRXTMLKJDRQH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109763.txt b/BAFG/MSBNK-BAFG-CSL231109763.txt index 2ce05665d06..bd7d3230320 100644 --- a/BAFG/MSBNK-BAFG-CSL231109763.txt +++ b/BAFG/MSBNK-BAFG-CSL231109763.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCC[N+](C)(C)Cc1ccccc1 CH$IUPAC: InChI=1S/C21H38N/c1-4-5-6-7-8-9-10-11-12-16-19-22(2,3)20-21-17-14-13-15-18-21/h13-15,17-18H,4-12,16,19-20H2,1-3H3/q+1 CH$LINK: CAS 10328-35-5 CH$LINK: INCHIKEY CYDRXTMLKJDRQH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109764.txt b/BAFG/MSBNK-BAFG-CSL231109764.txt index dd825070b32..9b2a82f2c84 100644 --- a/BAFG/MSBNK-BAFG-CSL231109764.txt +++ b/BAFG/MSBNK-BAFG-CSL231109764.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCC[N+](C)(C)Cc1ccccc1 CH$IUPAC: InChI=1S/C21H38N/c1-4-5-6-7-8-9-10-11-12-16-19-22(2,3)20-21-17-14-13-15-18-21/h13-15,17-18H,4-12,16,19-20H2,1-3H3/q+1 CH$LINK: CAS 10328-35-5 CH$LINK: INCHIKEY CYDRXTMLKJDRQH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109765.txt b/BAFG/MSBNK-BAFG-CSL231109765.txt index 7ba111d3ad8..c0e8a7a7840 100644 --- a/BAFG/MSBNK-BAFG-CSL231109765.txt +++ b/BAFG/MSBNK-BAFG-CSL231109765.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCC[N+](C)(C)Cc1ccccc1 CH$IUPAC: InChI=1S/C21H38N/c1-4-5-6-7-8-9-10-11-12-16-19-22(2,3)20-21-17-14-13-15-18-21/h13-15,17-18H,4-12,16,19-20H2,1-3H3/q+1 CH$LINK: CAS 10328-35-5 CH$LINK: INCHIKEY CYDRXTMLKJDRQH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109766.txt b/BAFG/MSBNK-BAFG-CSL231109766.txt index 2470058de28..7b205742943 100644 --- a/BAFG/MSBNK-BAFG-CSL231109766.txt +++ b/BAFG/MSBNK-BAFG-CSL231109766.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCC[N+](C)(C)Cc1ccccc1 CH$IUPAC: InChI=1S/C21H38N/c1-4-5-6-7-8-9-10-11-12-16-19-22(2,3)20-21-17-14-13-15-18-21/h13-15,17-18H,4-12,16,19-20H2,1-3H3/q+1 CH$LINK: CAS 10328-35-5 CH$LINK: INCHIKEY CYDRXTMLKJDRQH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109767.txt b/BAFG/MSBNK-BAFG-CSL231109767.txt index d492f5aaec6..5453cee88f3 100644 --- a/BAFG/MSBNK-BAFG-CSL231109767.txt +++ b/BAFG/MSBNK-BAFG-CSL231109767.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCC[N+](C)(C)Cc1ccccc1 CH$IUPAC: InChI=1S/C21H38N/c1-4-5-6-7-8-9-10-11-12-16-19-22(2,3)20-21-17-14-13-15-18-21/h13-15,17-18H,4-12,16,19-20H2,1-3H3/q+1 CH$LINK: CAS 10328-35-5 CH$LINK: INCHIKEY CYDRXTMLKJDRQH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109768.txt b/BAFG/MSBNK-BAFG-CSL231109768.txt index 511ad7e2fbf..27a44b96e25 100644 --- a/BAFG/MSBNK-BAFG-CSL231109768.txt +++ b/BAFG/MSBNK-BAFG-CSL231109768.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCC[N+](C)(C)Cc1ccccc1 CH$IUPAC: InChI=1S/C21H38N/c1-4-5-6-7-8-9-10-11-12-16-19-22(2,3)20-21-17-14-13-15-18-21/h13-15,17-18H,4-12,16,19-20H2,1-3H3/q+1 CH$LINK: CAS 10328-35-5 CH$LINK: INCHIKEY CYDRXTMLKJDRQH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109769.txt b/BAFG/MSBNK-BAFG-CSL231109769.txt index bb59a19c4d8..3c6d519059b 100644 --- a/BAFG/MSBNK-BAFG-CSL231109769.txt +++ b/BAFG/MSBNK-BAFG-CSL231109769.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCC(C(=O)c1ccc(cc1)OC)[N+](C)(C)C CH$IUPAC: InChI=1S/C22H38NO2/c1-6-7-8-9-10-11-12-13-14-21(23(2,3)4)22(24)19-15-17-20(25-5)18-16-19/h15-18,21H,6-14H2,1-5H3/q+1 CH$LINK: CAS 743370-02-7 CH$LINK: INCHIKEY JMKAPSBUJQQULC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23110977.txt b/BAFG/MSBNK-BAFG-CSL23110977.txt index 97b299dc8f8..2bc223303bf 100644 --- a/BAFG/MSBNK-BAFG-CSL23110977.txt +++ b/BAFG/MSBNK-BAFG-CSL23110977.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCCCCN1C=C[CH+]C=C1 CH$IUPAC: InChI=1S/C21H38N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22/h15,17-18,20-21H,2-14,16,19H2,1H3/q+1 CH$LINK: CAS 7773-52-6 CH$LINK: INCHIKEY NEUSVAOJNUQRTM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001764; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridinium derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109770.txt b/BAFG/MSBNK-BAFG-CSL231109770.txt index 9794a902635..98090f40c25 100644 --- a/BAFG/MSBNK-BAFG-CSL231109770.txt +++ b/BAFG/MSBNK-BAFG-CSL231109770.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCC(C(=O)c1ccc(cc1)OC)[N+](C)(C)C CH$IUPAC: InChI=1S/C22H38NO2/c1-6-7-8-9-10-11-12-13-14-21(23(2,3)4)22(24)19-15-17-20(25-5)18-16-19/h15-18,21H,6-14H2,1-5H3/q+1 CH$LINK: CAS 743370-02-7 CH$LINK: INCHIKEY JMKAPSBUJQQULC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109771.txt b/BAFG/MSBNK-BAFG-CSL231109771.txt index 89aee121a1c..9ea76a21e8c 100644 --- a/BAFG/MSBNK-BAFG-CSL231109771.txt +++ b/BAFG/MSBNK-BAFG-CSL231109771.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCC(C(=O)c1ccc(cc1)OC)[N+](C)(C)C CH$IUPAC: InChI=1S/C22H38NO2/c1-6-7-8-9-10-11-12-13-14-21(23(2,3)4)22(24)19-15-17-20(25-5)18-16-19/h15-18,21H,6-14H2,1-5H3/q+1 CH$LINK: CAS 743370-02-7 CH$LINK: INCHIKEY JMKAPSBUJQQULC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109772.txt b/BAFG/MSBNK-BAFG-CSL231109772.txt index 205ff09538e..13754e00ac1 100644 --- a/BAFG/MSBNK-BAFG-CSL231109772.txt +++ b/BAFG/MSBNK-BAFG-CSL231109772.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCC(C(=O)c1ccc(cc1)OC)[N+](C)(C)C CH$IUPAC: InChI=1S/C22H38NO2/c1-6-7-8-9-10-11-12-13-14-21(23(2,3)4)22(24)19-15-17-20(25-5)18-16-19/h15-18,21H,6-14H2,1-5H3/q+1 CH$LINK: CAS 743370-02-7 CH$LINK: INCHIKEY JMKAPSBUJQQULC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109773.txt b/BAFG/MSBNK-BAFG-CSL231109773.txt index fbce0bc2902..b274190db38 100644 --- a/BAFG/MSBNK-BAFG-CSL231109773.txt +++ b/BAFG/MSBNK-BAFG-CSL231109773.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCC(C(=O)c1ccc(cc1)OC)[N+](C)(C)C CH$IUPAC: InChI=1S/C22H38NO2/c1-6-7-8-9-10-11-12-13-14-21(23(2,3)4)22(24)19-15-17-20(25-5)18-16-19/h15-18,21H,6-14H2,1-5H3/q+1 CH$LINK: CAS 743370-02-7 CH$LINK: INCHIKEY JMKAPSBUJQQULC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109774.txt b/BAFG/MSBNK-BAFG-CSL231109774.txt index 7496b3e5ddd..f078eebbcd5 100644 --- a/BAFG/MSBNK-BAFG-CSL231109774.txt +++ b/BAFG/MSBNK-BAFG-CSL231109774.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCC(C(=O)c1ccc(cc1)OC)[N+](C)(C)C CH$IUPAC: InChI=1S/C22H38NO2/c1-6-7-8-9-10-11-12-13-14-21(23(2,3)4)22(24)19-15-17-20(25-5)18-16-19/h15-18,21H,6-14H2,1-5H3/q+1 CH$LINK: CAS 743370-02-7 CH$LINK: INCHIKEY JMKAPSBUJQQULC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109775.txt b/BAFG/MSBNK-BAFG-CSL231109775.txt index 52bea374e36..e2f5864923a 100644 --- a/BAFG/MSBNK-BAFG-CSL231109775.txt +++ b/BAFG/MSBNK-BAFG-CSL231109775.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCC(C(=O)c1ccc(cc1)OC)[N+](C)(C)C CH$IUPAC: InChI=1S/C22H38NO2/c1-6-7-8-9-10-11-12-13-14-21(23(2,3)4)22(24)19-15-17-20(25-5)18-16-19/h15-18,21H,6-14H2,1-5H3/q+1 CH$LINK: CAS 743370-02-7 CH$LINK: INCHIKEY JMKAPSBUJQQULC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109776.txt b/BAFG/MSBNK-BAFG-CSL231109776.txt index bde602a4ce4..c09406676ec 100644 --- a/BAFG/MSBNK-BAFG-CSL231109776.txt +++ b/BAFG/MSBNK-BAFG-CSL231109776.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCC(C(=O)c1ccc(cc1)OC)[N+](C)(C)C CH$IUPAC: InChI=1S/C22H38NO2/c1-6-7-8-9-10-11-12-13-14-21(23(2,3)4)22(24)19-15-17-20(25-5)18-16-19/h15-18,21H,6-14H2,1-5H3/q+1 CH$LINK: CAS 743370-02-7 CH$LINK: INCHIKEY JMKAPSBUJQQULC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109777.txt b/BAFG/MSBNK-BAFG-CSL231109777.txt index 3f7bb2cf1b3..44ecf37bfdd 100644 --- a/BAFG/MSBNK-BAFG-CSL231109777.txt +++ b/BAFG/MSBNK-BAFG-CSL231109777.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCC(C(=O)c1ccc(cc1)OC)[N+](C)(C)C CH$IUPAC: InChI=1S/C22H38NO2/c1-6-7-8-9-10-11-12-13-14-21(23(2,3)4)22(24)19-15-17-20(25-5)18-16-19/h15-18,21H,6-14H2,1-5H3/q+1 CH$LINK: CAS 743370-02-7 CH$LINK: INCHIKEY JMKAPSBUJQQULC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109778.txt b/BAFG/MSBNK-BAFG-CSL231109778.txt index dac5ea103ab..c175cd6b64d 100644 --- a/BAFG/MSBNK-BAFG-CSL231109778.txt +++ b/BAFG/MSBNK-BAFG-CSL231109778.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCC(C(=O)c1ccc(cc1)OC)[N+](C)(C)C CH$IUPAC: InChI=1S/C22H38NO2/c1-6-7-8-9-10-11-12-13-14-21(23(2,3)4)22(24)19-15-17-20(25-5)18-16-19/h15-18,21H,6-14H2,1-5H3/q+1 CH$LINK: CAS 743370-02-7 CH$LINK: INCHIKEY JMKAPSBUJQQULC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109779.txt b/BAFG/MSBNK-BAFG-CSL231109779.txt index bf512bd0863..3218db47db2 100644 --- a/BAFG/MSBNK-BAFG-CSL231109779.txt +++ b/BAFG/MSBNK-BAFG-CSL231109779.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCC(C(=O)c1ccc(cc1)OC)[N+](C)(C)C CH$IUPAC: InChI=1S/C22H38NO2/c1-6-7-8-9-10-11-12-13-14-21(23(2,3)4)22(24)19-15-17-20(25-5)18-16-19/h15-18,21H,6-14H2,1-5H3/q+1 CH$LINK: CAS 743370-02-7 CH$LINK: INCHIKEY JMKAPSBUJQQULC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23110978.txt b/BAFG/MSBNK-BAFG-CSL23110978.txt index 049f2f784b2..826faf873b7 100644 --- a/BAFG/MSBNK-BAFG-CSL23110978.txt +++ b/BAFG/MSBNK-BAFG-CSL23110978.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCCCCN1C=C[CH+]C=C1 CH$IUPAC: InChI=1S/C21H38N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22/h15,17-18,20-21H,2-14,16,19H2,1H3/q+1 CH$LINK: CAS 7773-52-6 CH$LINK: INCHIKEY NEUSVAOJNUQRTM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001764; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridinium derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109780.txt b/BAFG/MSBNK-BAFG-CSL231109780.txt index 84b1b8c34b6..98b38c33ba7 100644 --- a/BAFG/MSBNK-BAFG-CSL231109780.txt +++ b/BAFG/MSBNK-BAFG-CSL231109780.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCC(C(=O)c1ccc(cc1)OC)[N+](C)(C)C CH$IUPAC: InChI=1S/C22H38NO2/c1-6-7-8-9-10-11-12-13-14-21(23(2,3)4)22(24)19-15-17-20(25-5)18-16-19/h15-18,21H,6-14H2,1-5H3/q+1 CH$LINK: CAS 743370-02-7 CH$LINK: INCHIKEY JMKAPSBUJQQULC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109781.txt b/BAFG/MSBNK-BAFG-CSL231109781.txt index 97057b5b060..f9c0e4c481e 100644 --- a/BAFG/MSBNK-BAFG-CSL231109781.txt +++ b/BAFG/MSBNK-BAFG-CSL231109781.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCC(C(=O)c1ccc(cc1)OC)[N+](C)(C)C CH$IUPAC: InChI=1S/C22H38NO2/c1-6-7-8-9-10-11-12-13-14-21(23(2,3)4)22(24)19-15-17-20(25-5)18-16-19/h15-18,21H,6-14H2,1-5H3/q+1 CH$LINK: CAS 743370-02-7 CH$LINK: INCHIKEY JMKAPSBUJQQULC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109782.txt b/BAFG/MSBNK-BAFG-CSL231109782.txt index 13ed88b20ad..b9f90b0e25f 100644 --- a/BAFG/MSBNK-BAFG-CSL231109782.txt +++ b/BAFG/MSBNK-BAFG-CSL231109782.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCC(C(=O)c1ccc(cc1)OC)[N+](C)(C)C CH$IUPAC: InChI=1S/C22H38NO2/c1-6-7-8-9-10-11-12-13-14-21(23(2,3)4)22(24)19-15-17-20(25-5)18-16-19/h15-18,21H,6-14H2,1-5H3/q+1 CH$LINK: CAS 743370-02-7 CH$LINK: INCHIKEY JMKAPSBUJQQULC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109783.txt b/BAFG/MSBNK-BAFG-CSL231109783.txt index a3b346a0355..5c5f67bcefc 100644 --- a/BAFG/MSBNK-BAFG-CSL231109783.txt +++ b/BAFG/MSBNK-BAFG-CSL231109783.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCC(C(=O)c1ccc(cc1)OC)[N+](C)(C)C CH$IUPAC: InChI=1S/C22H38NO2/c1-6-7-8-9-10-11-12-13-14-21(23(2,3)4)22(24)19-15-17-20(25-5)18-16-19/h15-18,21H,6-14H2,1-5H3/q+1 CH$LINK: CAS 743370-02-7 CH$LINK: INCHIKEY JMKAPSBUJQQULC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109784.txt b/BAFG/MSBNK-BAFG-CSL231109784.txt index 6cc4f7b70e5..31adbdfea27 100644 --- a/BAFG/MSBNK-BAFG-CSL231109784.txt +++ b/BAFG/MSBNK-BAFG-CSL231109784.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCC(C(=O)c1ccc(cc1)OC)[N+](C)(C)C CH$IUPAC: InChI=1S/C22H38NO2/c1-6-7-8-9-10-11-12-13-14-21(23(2,3)4)22(24)19-15-17-20(25-5)18-16-19/h15-18,21H,6-14H2,1-5H3/q+1 CH$LINK: CAS 743370-02-7 CH$LINK: INCHIKEY JMKAPSBUJQQULC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109785.txt b/BAFG/MSBNK-BAFG-CSL231109785.txt index ac50a3eb118..d51574fa645 100644 --- a/BAFG/MSBNK-BAFG-CSL231109785.txt +++ b/BAFG/MSBNK-BAFG-CSL231109785.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[N+](CC)(CC)Cc1ccccc1 CH$IUPAC: InChI=1S/C13H22N/c1-4-14(5-2,6-3)12-13-10-8-7-9-11-13/h7-11H,4-6,12H2,1-3H3/q+1 CH$LINK: CAS 16652-03-2 CH$LINK: INCHIKEY VBQDSLGFSUGBBE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109786.txt b/BAFG/MSBNK-BAFG-CSL231109786.txt index c24d13d7589..ac9223a3a15 100644 --- a/BAFG/MSBNK-BAFG-CSL231109786.txt +++ b/BAFG/MSBNK-BAFG-CSL231109786.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[N+](CC)(CC)Cc1ccccc1 CH$IUPAC: InChI=1S/C13H22N/c1-4-14(5-2,6-3)12-13-10-8-7-9-11-13/h7-11H,4-6,12H2,1-3H3/q+1 CH$LINK: CAS 16652-03-2 CH$LINK: INCHIKEY VBQDSLGFSUGBBE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109787.txt b/BAFG/MSBNK-BAFG-CSL231109787.txt index 182014a8778..d024c64b387 100644 --- a/BAFG/MSBNK-BAFG-CSL231109787.txt +++ b/BAFG/MSBNK-BAFG-CSL231109787.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[N+](CC)(CC)Cc1ccccc1 CH$IUPAC: InChI=1S/C13H22N/c1-4-14(5-2,6-3)12-13-10-8-7-9-11-13/h7-11H,4-6,12H2,1-3H3/q+1 CH$LINK: CAS 16652-03-2 CH$LINK: INCHIKEY VBQDSLGFSUGBBE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109788.txt b/BAFG/MSBNK-BAFG-CSL231109788.txt index 7e532e7ece9..d34faff254c 100644 --- a/BAFG/MSBNK-BAFG-CSL231109788.txt +++ b/BAFG/MSBNK-BAFG-CSL231109788.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[N+](CC)(CC)Cc1ccccc1 CH$IUPAC: InChI=1S/C13H22N/c1-4-14(5-2,6-3)12-13-10-8-7-9-11-13/h7-11H,4-6,12H2,1-3H3/q+1 CH$LINK: CAS 16652-03-2 CH$LINK: INCHIKEY VBQDSLGFSUGBBE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109789.txt b/BAFG/MSBNK-BAFG-CSL231109789.txt index 98727945765..a789e50ec0e 100644 --- a/BAFG/MSBNK-BAFG-CSL231109789.txt +++ b/BAFG/MSBNK-BAFG-CSL231109789.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[N+](CC)(CC)Cc1ccccc1 CH$IUPAC: InChI=1S/C13H22N/c1-4-14(5-2,6-3)12-13-10-8-7-9-11-13/h7-11H,4-6,12H2,1-3H3/q+1 CH$LINK: CAS 16652-03-2 CH$LINK: INCHIKEY VBQDSLGFSUGBBE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23110979.txt b/BAFG/MSBNK-BAFG-CSL23110979.txt index b59a9c9b2e8..22a0ddb7c74 100644 --- a/BAFG/MSBNK-BAFG-CSL23110979.txt +++ b/BAFG/MSBNK-BAFG-CSL23110979.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCCCCN1C=C[CH+]C=C1 CH$IUPAC: InChI=1S/C21H38N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22/h15,17-18,20-21H,2-14,16,19H2,1H3/q+1 CH$LINK: CAS 7773-52-6 CH$LINK: INCHIKEY NEUSVAOJNUQRTM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001764; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridinium derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109790.txt b/BAFG/MSBNK-BAFG-CSL231109790.txt index 0a5d1a37600..8dc3b88c366 100644 --- a/BAFG/MSBNK-BAFG-CSL231109790.txt +++ b/BAFG/MSBNK-BAFG-CSL231109790.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[N+](CC)(CC)Cc1ccccc1 CH$IUPAC: InChI=1S/C13H22N/c1-4-14(5-2,6-3)12-13-10-8-7-9-11-13/h7-11H,4-6,12H2,1-3H3/q+1 CH$LINK: CAS 16652-03-2 CH$LINK: INCHIKEY VBQDSLGFSUGBBE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109791.txt b/BAFG/MSBNK-BAFG-CSL231109791.txt index dd5dedf27b3..f9c89e24c9b 100644 --- a/BAFG/MSBNK-BAFG-CSL231109791.txt +++ b/BAFG/MSBNK-BAFG-CSL231109791.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[N+](CC)(CC)Cc1ccccc1 CH$IUPAC: InChI=1S/C13H22N/c1-4-14(5-2,6-3)12-13-10-8-7-9-11-13/h7-11H,4-6,12H2,1-3H3/q+1 CH$LINK: CAS 16652-03-2 CH$LINK: INCHIKEY VBQDSLGFSUGBBE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109792.txt b/BAFG/MSBNK-BAFG-CSL231109792.txt index 1c3344c6244..c79df852153 100644 --- a/BAFG/MSBNK-BAFG-CSL231109792.txt +++ b/BAFG/MSBNK-BAFG-CSL231109792.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[N+](CC)(CC)Cc1ccccc1 CH$IUPAC: InChI=1S/C13H22N/c1-4-14(5-2,6-3)12-13-10-8-7-9-11-13/h7-11H,4-6,12H2,1-3H3/q+1 CH$LINK: CAS 16652-03-2 CH$LINK: INCHIKEY VBQDSLGFSUGBBE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109793.txt b/BAFG/MSBNK-BAFG-CSL231109793.txt index ff5a26ce050..d18cbe5383a 100644 --- a/BAFG/MSBNK-BAFG-CSL231109793.txt +++ b/BAFG/MSBNK-BAFG-CSL231109793.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[N+](CC)(CC)Cc1ccccc1 CH$IUPAC: InChI=1S/C13H22N/c1-4-14(5-2,6-3)12-13-10-8-7-9-11-13/h7-11H,4-6,12H2,1-3H3/q+1 CH$LINK: CAS 16652-03-2 CH$LINK: INCHIKEY VBQDSLGFSUGBBE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109794.txt b/BAFG/MSBNK-BAFG-CSL231109794.txt index 16b4a6daeb5..ba0990dab1a 100644 --- a/BAFG/MSBNK-BAFG-CSL231109794.txt +++ b/BAFG/MSBNK-BAFG-CSL231109794.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[N+](CC)(CC)Cc1ccccc1 CH$IUPAC: InChI=1S/C13H22N/c1-4-14(5-2,6-3)12-13-10-8-7-9-11-13/h7-11H,4-6,12H2,1-3H3/q+1 CH$LINK: CAS 16652-03-2 CH$LINK: INCHIKEY VBQDSLGFSUGBBE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109795.txt b/BAFG/MSBNK-BAFG-CSL231109795.txt index afb7e487921..99091a55958 100644 --- a/BAFG/MSBNK-BAFG-CSL231109795.txt +++ b/BAFG/MSBNK-BAFG-CSL231109795.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[N+](CC)(CC)Cc1ccccc1 CH$IUPAC: InChI=1S/C13H22N/c1-4-14(5-2,6-3)12-13-10-8-7-9-11-13/h7-11H,4-6,12H2,1-3H3/q+1 CH$LINK: CAS 16652-03-2 CH$LINK: INCHIKEY VBQDSLGFSUGBBE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109796.txt b/BAFG/MSBNK-BAFG-CSL231109796.txt index 4760c33e75f..237a2bb38c3 100644 --- a/BAFG/MSBNK-BAFG-CSL231109796.txt +++ b/BAFG/MSBNK-BAFG-CSL231109796.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[N+](CC)(CC)Cc1ccccc1 CH$IUPAC: InChI=1S/C13H22N/c1-4-14(5-2,6-3)12-13-10-8-7-9-11-13/h7-11H,4-6,12H2,1-3H3/q+1 CH$LINK: CAS 16652-03-2 CH$LINK: INCHIKEY VBQDSLGFSUGBBE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109797.txt b/BAFG/MSBNK-BAFG-CSL231109797.txt index c02fa610e15..bc46331c141 100644 --- a/BAFG/MSBNK-BAFG-CSL231109797.txt +++ b/BAFG/MSBNK-BAFG-CSL231109797.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[N+](CC)(CC)Cc1ccccc1 CH$IUPAC: InChI=1S/C13H22N/c1-4-14(5-2,6-3)12-13-10-8-7-9-11-13/h7-11H,4-6,12H2,1-3H3/q+1 CH$LINK: CAS 16652-03-2 CH$LINK: INCHIKEY VBQDSLGFSUGBBE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109798.txt b/BAFG/MSBNK-BAFG-CSL231109798.txt index 56f7dbd26e1..b458b845c20 100644 --- a/BAFG/MSBNK-BAFG-CSL231109798.txt +++ b/BAFG/MSBNK-BAFG-CSL231109798.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[N+](CC)(CC)Cc1ccccc1 CH$IUPAC: InChI=1S/C13H22N/c1-4-14(5-2,6-3)12-13-10-8-7-9-11-13/h7-11H,4-6,12H2,1-3H3/q+1 CH$LINK: CAS 16652-03-2 CH$LINK: INCHIKEY VBQDSLGFSUGBBE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109799.txt b/BAFG/MSBNK-BAFG-CSL231109799.txt index 8c236402075..35cac673056 100644 --- a/BAFG/MSBNK-BAFG-CSL231109799.txt +++ b/BAFG/MSBNK-BAFG-CSL231109799.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[N+](CC)(CC)Cc1ccccc1 CH$IUPAC: InChI=1S/C13H22N/c1-4-14(5-2,6-3)12-13-10-8-7-9-11-13/h7-11H,4-6,12H2,1-3H3/q+1 CH$LINK: CAS 16652-03-2 CH$LINK: INCHIKEY VBQDSLGFSUGBBE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311098.txt b/BAFG/MSBNK-BAFG-CSL2311098.txt index 3b687ad74e5..a4ce5280472 100644 --- a/BAFG/MSBNK-BAFG-CSL2311098.txt +++ b/BAFG/MSBNK-BAFG-CSL2311098.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCC[N+](C)(C)CCNC(=O)CCCCCCCCCCC CH$IUPAC: InChI=1S/C30H62N2O/c1-5-7-9-11-13-15-16-17-19-21-23-25-28-32(3,4)29-27-31-30(33)26-24-22-20-18-14-12-10-8-6-2/h5-29H2,1-4H3/p+1 CH$LINK: CAS 114622-57-0 CH$LINK: INCHIKEY FFBIRENCNBBTSF-UHFFFAOYSA-O +CH$LINK: ChemOnt CHEMONTID:0000331; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty amides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23110980.txt b/BAFG/MSBNK-BAFG-CSL23110980.txt index a78f2fb3354..f94efca99e0 100644 --- a/BAFG/MSBNK-BAFG-CSL23110980.txt +++ b/BAFG/MSBNK-BAFG-CSL23110980.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCCCCN1C=C[CH+]C=C1 CH$IUPAC: InChI=1S/C21H38N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22/h15,17-18,20-21H,2-14,16,19H2,1H3/q+1 CH$LINK: CAS 7773-52-6 CH$LINK: INCHIKEY NEUSVAOJNUQRTM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001764; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridinium derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109800.txt b/BAFG/MSBNK-BAFG-CSL231109800.txt index e1080c0f4b2..a935cfeb2c6 100644 --- a/BAFG/MSBNK-BAFG-CSL231109800.txt +++ b/BAFG/MSBNK-BAFG-CSL231109800.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCC[N+](CCCCCC)(CCCCCC)CCCCCC CH$IUPAC: InChI=1S/C24H52N/c1-5-9-13-17-21-25(22-18-14-10-6-2,23-19-15-11-7-3)24-20-16-12-8-4/h5-24H2,1-4H3/q+1 CH$LINK: CAS 20256-54-6 CH$LINK: INCHIKEY DTIFFPXSSXFQCJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109801.txt b/BAFG/MSBNK-BAFG-CSL231109801.txt index f8059b9a34a..93473a17982 100644 --- a/BAFG/MSBNK-BAFG-CSL231109801.txt +++ b/BAFG/MSBNK-BAFG-CSL231109801.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCC[N+](CCCCCC)(CCCCCC)CCCCCC CH$IUPAC: InChI=1S/C24H52N/c1-5-9-13-17-21-25(22-18-14-10-6-2,23-19-15-11-7-3)24-20-16-12-8-4/h5-24H2,1-4H3/q+1 CH$LINK: CAS 20256-54-6 CH$LINK: INCHIKEY DTIFFPXSSXFQCJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109802.txt b/BAFG/MSBNK-BAFG-CSL231109802.txt index 90dd695f63c..84f85939b15 100644 --- a/BAFG/MSBNK-BAFG-CSL231109802.txt +++ b/BAFG/MSBNK-BAFG-CSL231109802.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCC[N+](CCCCCC)(CCCCCC)CCCCCC CH$IUPAC: InChI=1S/C24H52N/c1-5-9-13-17-21-25(22-18-14-10-6-2,23-19-15-11-7-3)24-20-16-12-8-4/h5-24H2,1-4H3/q+1 CH$LINK: CAS 20256-54-6 CH$LINK: INCHIKEY DTIFFPXSSXFQCJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109803.txt b/BAFG/MSBNK-BAFG-CSL231109803.txt index 154660e82a6..3df99fc9c8b 100644 --- a/BAFG/MSBNK-BAFG-CSL231109803.txt +++ b/BAFG/MSBNK-BAFG-CSL231109803.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCC[N+](CCCCCC)(CCCCCC)CCCCCC CH$IUPAC: InChI=1S/C24H52N/c1-5-9-13-17-21-25(22-18-14-10-6-2,23-19-15-11-7-3)24-20-16-12-8-4/h5-24H2,1-4H3/q+1 CH$LINK: CAS 20256-54-6 CH$LINK: INCHIKEY DTIFFPXSSXFQCJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109804.txt b/BAFG/MSBNK-BAFG-CSL231109804.txt index 085a7699301..0d66151b970 100644 --- a/BAFG/MSBNK-BAFG-CSL231109804.txt +++ b/BAFG/MSBNK-BAFG-CSL231109804.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCC[N+](CCCCCC)(CCCCCC)CCCCCC CH$IUPAC: InChI=1S/C24H52N/c1-5-9-13-17-21-25(22-18-14-10-6-2,23-19-15-11-7-3)24-20-16-12-8-4/h5-24H2,1-4H3/q+1 CH$LINK: CAS 20256-54-6 CH$LINK: INCHIKEY DTIFFPXSSXFQCJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109805.txt b/BAFG/MSBNK-BAFG-CSL231109805.txt index b61b466f0b3..c1a03820201 100644 --- a/BAFG/MSBNK-BAFG-CSL231109805.txt +++ b/BAFG/MSBNK-BAFG-CSL231109805.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCC[N+](CCCCCC)(CCCCCC)CCCCCC CH$IUPAC: InChI=1S/C24H52N/c1-5-9-13-17-21-25(22-18-14-10-6-2,23-19-15-11-7-3)24-20-16-12-8-4/h5-24H2,1-4H3/q+1 CH$LINK: CAS 20256-54-6 CH$LINK: INCHIKEY DTIFFPXSSXFQCJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109806.txt b/BAFG/MSBNK-BAFG-CSL231109806.txt index 6975e86113a..bd58aafc026 100644 --- a/BAFG/MSBNK-BAFG-CSL231109806.txt +++ b/BAFG/MSBNK-BAFG-CSL231109806.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCC[N+](CCCCCC)(CCCCCC)CCCCCC CH$IUPAC: InChI=1S/C24H52N/c1-5-9-13-17-21-25(22-18-14-10-6-2,23-19-15-11-7-3)24-20-16-12-8-4/h5-24H2,1-4H3/q+1 CH$LINK: CAS 20256-54-6 CH$LINK: INCHIKEY DTIFFPXSSXFQCJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109807.txt b/BAFG/MSBNK-BAFG-CSL231109807.txt index e093a960a6b..fe3b2570788 100644 --- a/BAFG/MSBNK-BAFG-CSL231109807.txt +++ b/BAFG/MSBNK-BAFG-CSL231109807.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCC[N+](CCCCCC)(CCCCCC)CCCCCC CH$IUPAC: InChI=1S/C24H52N/c1-5-9-13-17-21-25(22-18-14-10-6-2,23-19-15-11-7-3)24-20-16-12-8-4/h5-24H2,1-4H3/q+1 CH$LINK: CAS 20256-54-6 CH$LINK: INCHIKEY DTIFFPXSSXFQCJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109808.txt b/BAFG/MSBNK-BAFG-CSL231109808.txt index 48a5f697de5..0ddbf6d3daa 100644 --- a/BAFG/MSBNK-BAFG-CSL231109808.txt +++ b/BAFG/MSBNK-BAFG-CSL231109808.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCC[N+](CCCCCC)(CCCCCC)CCCCCC CH$IUPAC: InChI=1S/C24H52N/c1-5-9-13-17-21-25(22-18-14-10-6-2,23-19-15-11-7-3)24-20-16-12-8-4/h5-24H2,1-4H3/q+1 CH$LINK: CAS 20256-54-6 CH$LINK: INCHIKEY DTIFFPXSSXFQCJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109809.txt b/BAFG/MSBNK-BAFG-CSL231109809.txt index ce1688f7697..1b8dd8e90ef 100644 --- a/BAFG/MSBNK-BAFG-CSL231109809.txt +++ b/BAFG/MSBNK-BAFG-CSL231109809.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCC[N+](CCCCCC)(CCCCCC)CCCCCC CH$IUPAC: InChI=1S/C24H52N/c1-5-9-13-17-21-25(22-18-14-10-6-2,23-19-15-11-7-3)24-20-16-12-8-4/h5-24H2,1-4H3/q+1 CH$LINK: CAS 20256-54-6 CH$LINK: INCHIKEY DTIFFPXSSXFQCJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23110981.txt b/BAFG/MSBNK-BAFG-CSL23110981.txt index 98ba307c01d..4b706e55822 100644 --- a/BAFG/MSBNK-BAFG-CSL23110981.txt +++ b/BAFG/MSBNK-BAFG-CSL23110981.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCC[N+](C)(C)CCOc1ccccc1 CH$IUPAC: InChI=1S/C22H40NO/c1-4-5-6-7-8-9-10-11-12-16-19-23(2,3)20-21-24-22-17-14-13-15-18-22/h13-15,17-18H,4-12,16,19-21H2,1-3H3/q+1 CH$LINK: CAS 13900-14-6 CH$LINK: INCHIKEY YXUPZGKORWTXID-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002341; Organic compounds; Benzenoids; Phenol ethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109810.txt b/BAFG/MSBNK-BAFG-CSL231109810.txt index 4bdf20b0d1a..8f3474053cb 100644 --- a/BAFG/MSBNK-BAFG-CSL231109810.txt +++ b/BAFG/MSBNK-BAFG-CSL231109810.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCC[N+](CCCCCC)(CCCCCC)CCCCCC CH$IUPAC: InChI=1S/C24H52N/c1-5-9-13-17-21-25(22-18-14-10-6-2,23-19-15-11-7-3)24-20-16-12-8-4/h5-24H2,1-4H3/q+1 CH$LINK: CAS 20256-54-6 CH$LINK: INCHIKEY DTIFFPXSSXFQCJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109811.txt b/BAFG/MSBNK-BAFG-CSL231109811.txt index a7af6137c23..5fd242eaae8 100644 --- a/BAFG/MSBNK-BAFG-CSL231109811.txt +++ b/BAFG/MSBNK-BAFG-CSL231109811.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCC[N+](CCCCCC)(CCCCCC)CCCCCC CH$IUPAC: InChI=1S/C24H52N/c1-5-9-13-17-21-25(22-18-14-10-6-2,23-19-15-11-7-3)24-20-16-12-8-4/h5-24H2,1-4H3/q+1 CH$LINK: CAS 20256-54-6 CH$LINK: INCHIKEY DTIFFPXSSXFQCJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109812.txt b/BAFG/MSBNK-BAFG-CSL231109812.txt index d013520586c..610b22ee901 100644 --- a/BAFG/MSBNK-BAFG-CSL231109812.txt +++ b/BAFG/MSBNK-BAFG-CSL231109812.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCC[N+](CCCCCC)(CCCCCC)CCCCCC CH$IUPAC: InChI=1S/C24H52N/c1-5-9-13-17-21-25(22-18-14-10-6-2,23-19-15-11-7-3)24-20-16-12-8-4/h5-24H2,1-4H3/q+1 CH$LINK: CAS 20256-54-6 CH$LINK: INCHIKEY DTIFFPXSSXFQCJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109813.txt b/BAFG/MSBNK-BAFG-CSL231109813.txt index e665fe833d6..dc7551e173e 100644 --- a/BAFG/MSBNK-BAFG-CSL231109813.txt +++ b/BAFG/MSBNK-BAFG-CSL231109813.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCC[N+](CCCCCC)(CCCCCC)CCCCCC CH$IUPAC: InChI=1S/C24H52N/c1-5-9-13-17-21-25(22-18-14-10-6-2,23-19-15-11-7-3)24-20-16-12-8-4/h5-24H2,1-4H3/q+1 CH$LINK: CAS 20256-54-6 CH$LINK: INCHIKEY DTIFFPXSSXFQCJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109814.txt b/BAFG/MSBNK-BAFG-CSL231109814.txt index bbc62d9e0db..1f33842752d 100644 --- a/BAFG/MSBNK-BAFG-CSL231109814.txt +++ b/BAFG/MSBNK-BAFG-CSL231109814.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCC[N+](CCCCCC)(CCCCCC)CCCCCC CH$IUPAC: InChI=1S/C24H52N/c1-5-9-13-17-21-25(22-18-14-10-6-2,23-19-15-11-7-3)24-20-16-12-8-4/h5-24H2,1-4H3/q+1 CH$LINK: CAS 20256-54-6 CH$LINK: INCHIKEY DTIFFPXSSXFQCJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109815.txt b/BAFG/MSBNK-BAFG-CSL231109815.txt index 9662fb763bf..dac7c8716d4 100644 --- a/BAFG/MSBNK-BAFG-CSL231109815.txt +++ b/BAFG/MSBNK-BAFG-CSL231109815.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCC[N+](CCCCCC)(CCCCCC)CCCCCC CH$IUPAC: InChI=1S/C24H52N/c1-5-9-13-17-21-25(22-18-14-10-6-2,23-19-15-11-7-3)24-20-16-12-8-4/h5-24H2,1-4H3/q+1 CH$LINK: CAS 20256-54-6 CH$LINK: INCHIKEY DTIFFPXSSXFQCJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109816.txt b/BAFG/MSBNK-BAFG-CSL231109816.txt index e237cf79d35..2774cc1a29a 100644 --- a/BAFG/MSBNK-BAFG-CSL231109816.txt +++ b/BAFG/MSBNK-BAFG-CSL231109816.txt @@ -15,6 +15,7 @@ CH$SMILES: c1ccc(cc1)[P+](CCCC(=O)O)(c2ccccc2)c3ccccc3 CH$IUPAC: InChI=1S/C22H21O2P/c23-22(24)17-10-18-25(19-11-4-1-5-12-19,20-13-6-2-7-14-20)21-15-8-3-9-16-21/h1-9,11-16H,10,17-18H2/p+1 CH$LINK: CAS 17857-14-6 CH$LINK: INCHIKEY WFPBWVIGMPXUGH-UHFFFAOYSA-O +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109817.txt b/BAFG/MSBNK-BAFG-CSL231109817.txt index 0adb2a34dc0..219243c0477 100644 --- a/BAFG/MSBNK-BAFG-CSL231109817.txt +++ b/BAFG/MSBNK-BAFG-CSL231109817.txt @@ -15,6 +15,7 @@ CH$SMILES: c1ccc(cc1)[P+](CCCC(=O)O)(c2ccccc2)c3ccccc3 CH$IUPAC: InChI=1S/C22H21O2P/c23-22(24)17-10-18-25(19-11-4-1-5-12-19,20-13-6-2-7-14-20)21-15-8-3-9-16-21/h1-9,11-16H,10,17-18H2/p+1 CH$LINK: CAS 17857-14-6 CH$LINK: INCHIKEY WFPBWVIGMPXUGH-UHFFFAOYSA-O +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109818.txt b/BAFG/MSBNK-BAFG-CSL231109818.txt index dd52999073f..abbb58c761d 100644 --- a/BAFG/MSBNK-BAFG-CSL231109818.txt +++ b/BAFG/MSBNK-BAFG-CSL231109818.txt @@ -15,6 +15,7 @@ CH$SMILES: c1ccc(cc1)[P+](CCCC(=O)O)(c2ccccc2)c3ccccc3 CH$IUPAC: InChI=1S/C22H21O2P/c23-22(24)17-10-18-25(19-11-4-1-5-12-19,20-13-6-2-7-14-20)21-15-8-3-9-16-21/h1-9,11-16H,10,17-18H2/p+1 CH$LINK: CAS 17857-14-6 CH$LINK: INCHIKEY WFPBWVIGMPXUGH-UHFFFAOYSA-O +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109819.txt b/BAFG/MSBNK-BAFG-CSL231109819.txt index 8a62fa5a41e..7c345fbb4dc 100644 --- a/BAFG/MSBNK-BAFG-CSL231109819.txt +++ b/BAFG/MSBNK-BAFG-CSL231109819.txt @@ -15,6 +15,7 @@ CH$SMILES: c1ccc(cc1)[P+](CCCC(=O)O)(c2ccccc2)c3ccccc3 CH$IUPAC: InChI=1S/C22H21O2P/c23-22(24)17-10-18-25(19-11-4-1-5-12-19,20-13-6-2-7-14-20)21-15-8-3-9-16-21/h1-9,11-16H,10,17-18H2/p+1 CH$LINK: CAS 17857-14-6 CH$LINK: INCHIKEY WFPBWVIGMPXUGH-UHFFFAOYSA-O +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23110982.txt b/BAFG/MSBNK-BAFG-CSL23110982.txt index d0ff672ba3f..0233997ca37 100644 --- a/BAFG/MSBNK-BAFG-CSL23110982.txt +++ b/BAFG/MSBNK-BAFG-CSL23110982.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCC[N+](C)(C)CCOc1ccccc1 CH$IUPAC: InChI=1S/C22H40NO/c1-4-5-6-7-8-9-10-11-12-16-19-23(2,3)20-21-24-22-17-14-13-15-18-22/h13-15,17-18H,4-12,16,19-21H2,1-3H3/q+1 CH$LINK: CAS 13900-14-6 CH$LINK: INCHIKEY YXUPZGKORWTXID-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002341; Organic compounds; Benzenoids; Phenol ethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109820.txt b/BAFG/MSBNK-BAFG-CSL231109820.txt index bff6626c78b..7a0cff8cf3d 100644 --- a/BAFG/MSBNK-BAFG-CSL231109820.txt +++ b/BAFG/MSBNK-BAFG-CSL231109820.txt @@ -15,6 +15,7 @@ CH$SMILES: c1ccc(cc1)[P+](CCCC(=O)O)(c2ccccc2)c3ccccc3 CH$IUPAC: InChI=1S/C22H21O2P/c23-22(24)17-10-18-25(19-11-4-1-5-12-19,20-13-6-2-7-14-20)21-15-8-3-9-16-21/h1-9,11-16H,10,17-18H2/p+1 CH$LINK: CAS 17857-14-6 CH$LINK: INCHIKEY WFPBWVIGMPXUGH-UHFFFAOYSA-O +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109821.txt b/BAFG/MSBNK-BAFG-CSL231109821.txt index db8eeed7adb..6e573269cde 100644 --- a/BAFG/MSBNK-BAFG-CSL231109821.txt +++ b/BAFG/MSBNK-BAFG-CSL231109821.txt @@ -15,6 +15,7 @@ CH$SMILES: c1ccc(cc1)[P+](CCCC(=O)O)(c2ccccc2)c3ccccc3 CH$IUPAC: InChI=1S/C22H21O2P/c23-22(24)17-10-18-25(19-11-4-1-5-12-19,20-13-6-2-7-14-20)21-15-8-3-9-16-21/h1-9,11-16H,10,17-18H2/p+1 CH$LINK: CAS 17857-14-6 CH$LINK: INCHIKEY WFPBWVIGMPXUGH-UHFFFAOYSA-O +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109822.txt b/BAFG/MSBNK-BAFG-CSL231109822.txt index 80709f8da5f..0909de7c7b3 100644 --- a/BAFG/MSBNK-BAFG-CSL231109822.txt +++ b/BAFG/MSBNK-BAFG-CSL231109822.txt @@ -15,6 +15,7 @@ CH$SMILES: c1ccc(cc1)[P+](CCCC(=O)O)(c2ccccc2)c3ccccc3 CH$IUPAC: InChI=1S/C22H21O2P/c23-22(24)17-10-18-25(19-11-4-1-5-12-19,20-13-6-2-7-14-20)21-15-8-3-9-16-21/h1-9,11-16H,10,17-18H2/p+1 CH$LINK: CAS 17857-14-6 CH$LINK: INCHIKEY WFPBWVIGMPXUGH-UHFFFAOYSA-O +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109823.txt b/BAFG/MSBNK-BAFG-CSL231109823.txt index f4f71132ee8..262947ff554 100644 --- a/BAFG/MSBNK-BAFG-CSL231109823.txt +++ b/BAFG/MSBNK-BAFG-CSL231109823.txt @@ -15,6 +15,7 @@ CH$SMILES: c1ccc(cc1)[P+](CCCC(=O)O)(c2ccccc2)c3ccccc3 CH$IUPAC: InChI=1S/C22H21O2P/c23-22(24)17-10-18-25(19-11-4-1-5-12-19,20-13-6-2-7-14-20)21-15-8-3-9-16-21/h1-9,11-16H,10,17-18H2/p+1 CH$LINK: CAS 17857-14-6 CH$LINK: INCHIKEY WFPBWVIGMPXUGH-UHFFFAOYSA-O +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109824.txt b/BAFG/MSBNK-BAFG-CSL231109824.txt index 820f726f6fc..28d12834b6f 100644 --- a/BAFG/MSBNK-BAFG-CSL231109824.txt +++ b/BAFG/MSBNK-BAFG-CSL231109824.txt @@ -15,6 +15,7 @@ CH$SMILES: c1ccc(cc1)[P+](CCCC(=O)O)(c2ccccc2)c3ccccc3 CH$IUPAC: InChI=1S/C22H21O2P/c23-22(24)17-10-18-25(19-11-4-1-5-12-19,20-13-6-2-7-14-20)21-15-8-3-9-16-21/h1-9,11-16H,10,17-18H2/p+1 CH$LINK: CAS 17857-14-6 CH$LINK: INCHIKEY WFPBWVIGMPXUGH-UHFFFAOYSA-O +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109825.txt b/BAFG/MSBNK-BAFG-CSL231109825.txt index 017602d6da7..2f7414e78c0 100644 --- a/BAFG/MSBNK-BAFG-CSL231109825.txt +++ b/BAFG/MSBNK-BAFG-CSL231109825.txt @@ -15,6 +15,7 @@ CH$SMILES: c1ccc(cc1)[P+](CCCC(=O)O)(c2ccccc2)c3ccccc3 CH$IUPAC: InChI=1S/C22H21O2P/c23-22(24)17-10-18-25(19-11-4-1-5-12-19,20-13-6-2-7-14-20)21-15-8-3-9-16-21/h1-9,11-16H,10,17-18H2/p+1 CH$LINK: CAS 17857-14-6 CH$LINK: INCHIKEY WFPBWVIGMPXUGH-UHFFFAOYSA-O +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109826.txt b/BAFG/MSBNK-BAFG-CSL231109826.txt index 09a06ca2f84..4f0069f5ddb 100644 --- a/BAFG/MSBNK-BAFG-CSL231109826.txt +++ b/BAFG/MSBNK-BAFG-CSL231109826.txt @@ -15,6 +15,7 @@ CH$SMILES: c1ccc(cc1)[P+](CCCC(=O)O)(c2ccccc2)c3ccccc3 CH$IUPAC: InChI=1S/C22H21O2P/c23-22(24)17-10-18-25(19-11-4-1-5-12-19,20-13-6-2-7-14-20)21-15-8-3-9-16-21/h1-9,11-16H,10,17-18H2/p+1 CH$LINK: CAS 17857-14-6 CH$LINK: INCHIKEY WFPBWVIGMPXUGH-UHFFFAOYSA-O +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109827.txt b/BAFG/MSBNK-BAFG-CSL231109827.txt index 2ed0ce664b7..982c5194566 100644 --- a/BAFG/MSBNK-BAFG-CSL231109827.txt +++ b/BAFG/MSBNK-BAFG-CSL231109827.txt @@ -15,6 +15,7 @@ CH$SMILES: c1ccc(cc1)[P+](CCCC(=O)O)(c2ccccc2)c3ccccc3 CH$IUPAC: InChI=1S/C22H21O2P/c23-22(24)17-10-18-25(19-11-4-1-5-12-19,20-13-6-2-7-14-20)21-15-8-3-9-16-21/h1-9,11-16H,10,17-18H2/p+1 CH$LINK: CAS 17857-14-6 CH$LINK: INCHIKEY WFPBWVIGMPXUGH-UHFFFAOYSA-O +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109828.txt b/BAFG/MSBNK-BAFG-CSL231109828.txt index 4cdbeac214a..7fadbd0cda9 100644 --- a/BAFG/MSBNK-BAFG-CSL231109828.txt +++ b/BAFG/MSBNK-BAFG-CSL231109828.txt @@ -15,6 +15,7 @@ CH$SMILES: c1ccc(cc1)[P+](CCCC(=O)O)(c2ccccc2)c3ccccc3 CH$IUPAC: InChI=1S/C22H21O2P/c23-22(24)17-10-18-25(19-11-4-1-5-12-19,20-13-6-2-7-14-20)21-15-8-3-9-16-21/h1-9,11-16H,10,17-18H2/p+1 CH$LINK: CAS 17857-14-6 CH$LINK: INCHIKEY WFPBWVIGMPXUGH-UHFFFAOYSA-O +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109829.txt b/BAFG/MSBNK-BAFG-CSL231109829.txt index 5e6810637b4..45ce1e9fe68 100644 --- a/BAFG/MSBNK-BAFG-CSL231109829.txt +++ b/BAFG/MSBNK-BAFG-CSL231109829.txt @@ -15,6 +15,7 @@ CH$SMILES: c1ccc(cc1)[P+](CCCC(=O)O)(c2ccccc2)c3ccccc3 CH$IUPAC: InChI=1S/C22H21O2P/c23-22(24)17-10-18-25(19-11-4-1-5-12-19,20-13-6-2-7-14-20)21-15-8-3-9-16-21/h1-9,11-16H,10,17-18H2/p+1 CH$LINK: CAS 17857-14-6 CH$LINK: INCHIKEY WFPBWVIGMPXUGH-UHFFFAOYSA-O +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23110983.txt b/BAFG/MSBNK-BAFG-CSL23110983.txt index d09c0475274..dd9b9ff5d74 100644 --- a/BAFG/MSBNK-BAFG-CSL23110983.txt +++ b/BAFG/MSBNK-BAFG-CSL23110983.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCC[N+](C)(C)CCOc1ccccc1 CH$IUPAC: InChI=1S/C22H40NO/c1-4-5-6-7-8-9-10-11-12-16-19-23(2,3)20-21-24-22-17-14-13-15-18-22/h13-15,17-18H,4-12,16,19-21H2,1-3H3/q+1 CH$LINK: CAS 13900-14-6 CH$LINK: INCHIKEY YXUPZGKORWTXID-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002341; Organic compounds; Benzenoids; Phenol ethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109830.txt b/BAFG/MSBNK-BAFG-CSL231109830.txt index d3242ebf204..51ecf2739f4 100644 --- a/BAFG/MSBNK-BAFG-CSL231109830.txt +++ b/BAFG/MSBNK-BAFG-CSL231109830.txt @@ -15,6 +15,7 @@ CH$SMILES: c1ccc(cc1)[P+](CCCC(=O)O)(c2ccccc2)c3ccccc3 CH$IUPAC: InChI=1S/C22H21O2P/c23-22(24)17-10-18-25(19-11-4-1-5-12-19,20-13-6-2-7-14-20)21-15-8-3-9-16-21/h1-9,11-16H,10,17-18H2/p+1 CH$LINK: CAS 17857-14-6 CH$LINK: INCHIKEY WFPBWVIGMPXUGH-UHFFFAOYSA-O +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109831.txt b/BAFG/MSBNK-BAFG-CSL231109831.txt index 04962c99e46..29116f90ae6 100644 --- a/BAFG/MSBNK-BAFG-CSL231109831.txt +++ b/BAFG/MSBNK-BAFG-CSL231109831.txt @@ -15,6 +15,7 @@ CH$SMILES: c1ccc(cc1)[P+](CCCC(=O)O)(c2ccccc2)c3ccccc3 CH$IUPAC: InChI=1S/C22H21O2P/c23-22(24)17-10-18-25(19-11-4-1-5-12-19,20-13-6-2-7-14-20)21-15-8-3-9-16-21/h1-9,11-16H,10,17-18H2/p+1 CH$LINK: CAS 17857-14-6 CH$LINK: INCHIKEY WFPBWVIGMPXUGH-UHFFFAOYSA-O +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109832.txt b/BAFG/MSBNK-BAFG-CSL231109832.txt index b29746ee766..30655afe980 100644 --- a/BAFG/MSBNK-BAFG-CSL231109832.txt +++ b/BAFG/MSBNK-BAFG-CSL231109832.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC[P+](CCCC)(CCCC)CCCC CH$IUPAC: InChI=1S/C16H36P/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4/h5-16H2,1-4H3/q+1 CH$LINK: CAS 15853-37-9 CH$LINK: INCHIKEY BJQWBACJIAKDTJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004327; Organic compounds; Organophosphorus compounds; Tetraalkylphosphonium compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109833.txt b/BAFG/MSBNK-BAFG-CSL231109833.txt index 65eb420563b..2bea49d2e8b 100644 --- a/BAFG/MSBNK-BAFG-CSL231109833.txt +++ b/BAFG/MSBNK-BAFG-CSL231109833.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC[P+](CCCC)(CCCC)CCCC CH$IUPAC: InChI=1S/C16H36P/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4/h5-16H2,1-4H3/q+1 CH$LINK: CAS 15853-37-9 CH$LINK: INCHIKEY BJQWBACJIAKDTJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004327; Organic compounds; Organophosphorus compounds; Tetraalkylphosphonium compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109834.txt b/BAFG/MSBNK-BAFG-CSL231109834.txt index d8f9f02b677..9cdba9d7e2e 100644 --- a/BAFG/MSBNK-BAFG-CSL231109834.txt +++ b/BAFG/MSBNK-BAFG-CSL231109834.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC[P+](CCCC)(CCCC)CCCC CH$IUPAC: InChI=1S/C16H36P/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4/h5-16H2,1-4H3/q+1 CH$LINK: CAS 15853-37-9 CH$LINK: INCHIKEY BJQWBACJIAKDTJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004327; Organic compounds; Organophosphorus compounds; Tetraalkylphosphonium compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109835.txt b/BAFG/MSBNK-BAFG-CSL231109835.txt index 5f24fbb9d4b..b19153a9554 100644 --- a/BAFG/MSBNK-BAFG-CSL231109835.txt +++ b/BAFG/MSBNK-BAFG-CSL231109835.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC[P+](CCCC)(CCCC)CCCC CH$IUPAC: InChI=1S/C16H36P/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4/h5-16H2,1-4H3/q+1 CH$LINK: CAS 15853-37-9 CH$LINK: INCHIKEY BJQWBACJIAKDTJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004327; Organic compounds; Organophosphorus compounds; Tetraalkylphosphonium compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109836.txt b/BAFG/MSBNK-BAFG-CSL231109836.txt index 1638d0492ab..800a9273121 100644 --- a/BAFG/MSBNK-BAFG-CSL231109836.txt +++ b/BAFG/MSBNK-BAFG-CSL231109836.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC[P+](CCCC)(CCCC)CCCC CH$IUPAC: InChI=1S/C16H36P/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4/h5-16H2,1-4H3/q+1 CH$LINK: CAS 15853-37-9 CH$LINK: INCHIKEY BJQWBACJIAKDTJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004327; Organic compounds; Organophosphorus compounds; Tetraalkylphosphonium compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109837.txt b/BAFG/MSBNK-BAFG-CSL231109837.txt index 61fb3dc46da..901ecb494a1 100644 --- a/BAFG/MSBNK-BAFG-CSL231109837.txt +++ b/BAFG/MSBNK-BAFG-CSL231109837.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC[P+](CCCC)(CCCC)CCCC CH$IUPAC: InChI=1S/C16H36P/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4/h5-16H2,1-4H3/q+1 CH$LINK: CAS 15853-37-9 CH$LINK: INCHIKEY BJQWBACJIAKDTJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004327; Organic compounds; Organophosphorus compounds; Tetraalkylphosphonium compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109838.txt b/BAFG/MSBNK-BAFG-CSL231109838.txt index f2b697bf50c..e42e05311c3 100644 --- a/BAFG/MSBNK-BAFG-CSL231109838.txt +++ b/BAFG/MSBNK-BAFG-CSL231109838.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC[P+](CCCC)(CCCC)CCCC CH$IUPAC: InChI=1S/C16H36P/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4/h5-16H2,1-4H3/q+1 CH$LINK: CAS 15853-37-9 CH$LINK: INCHIKEY BJQWBACJIAKDTJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004327; Organic compounds; Organophosphorus compounds; Tetraalkylphosphonium compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109839.txt b/BAFG/MSBNK-BAFG-CSL231109839.txt index 701c2e9f0e8..544b0313af0 100644 --- a/BAFG/MSBNK-BAFG-CSL231109839.txt +++ b/BAFG/MSBNK-BAFG-CSL231109839.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC[P+](CCCC)(CCCC)CCCC CH$IUPAC: InChI=1S/C16H36P/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4/h5-16H2,1-4H3/q+1 CH$LINK: CAS 15853-37-9 CH$LINK: INCHIKEY BJQWBACJIAKDTJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004327; Organic compounds; Organophosphorus compounds; Tetraalkylphosphonium compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23110984.txt b/BAFG/MSBNK-BAFG-CSL23110984.txt index 6023ff13c7e..6522e316e76 100644 --- a/BAFG/MSBNK-BAFG-CSL23110984.txt +++ b/BAFG/MSBNK-BAFG-CSL23110984.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCC[N+](C)(C)CCOc1ccccc1 CH$IUPAC: InChI=1S/C22H40NO/c1-4-5-6-7-8-9-10-11-12-16-19-23(2,3)20-21-24-22-17-14-13-15-18-22/h13-15,17-18H,4-12,16,19-21H2,1-3H3/q+1 CH$LINK: CAS 13900-14-6 CH$LINK: INCHIKEY YXUPZGKORWTXID-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002341; Organic compounds; Benzenoids; Phenol ethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109840.txt b/BAFG/MSBNK-BAFG-CSL231109840.txt index adb8ef9b602..6441a765192 100644 --- a/BAFG/MSBNK-BAFG-CSL231109840.txt +++ b/BAFG/MSBNK-BAFG-CSL231109840.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC[P+](CCCC)(CCCC)CCCC CH$IUPAC: InChI=1S/C16H36P/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4/h5-16H2,1-4H3/q+1 CH$LINK: CAS 15853-37-9 CH$LINK: INCHIKEY BJQWBACJIAKDTJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004327; Organic compounds; Organophosphorus compounds; Tetraalkylphosphonium compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109841.txt b/BAFG/MSBNK-BAFG-CSL231109841.txt index 2e4162b5d67..f49c8c45ad8 100644 --- a/BAFG/MSBNK-BAFG-CSL231109841.txt +++ b/BAFG/MSBNK-BAFG-CSL231109841.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC[P+](CCCC)(CCCC)CCCC CH$IUPAC: InChI=1S/C16H36P/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4/h5-16H2,1-4H3/q+1 CH$LINK: CAS 15853-37-9 CH$LINK: INCHIKEY BJQWBACJIAKDTJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004327; Organic compounds; Organophosphorus compounds; Tetraalkylphosphonium compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109842.txt b/BAFG/MSBNK-BAFG-CSL231109842.txt index 4ce12a614e0..5426fcf5479 100644 --- a/BAFG/MSBNK-BAFG-CSL231109842.txt +++ b/BAFG/MSBNK-BAFG-CSL231109842.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC[P+](CCCC)(CCCC)CCCC CH$IUPAC: InChI=1S/C16H36P/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4/h5-16H2,1-4H3/q+1 CH$LINK: CAS 15853-37-9 CH$LINK: INCHIKEY BJQWBACJIAKDTJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004327; Organic compounds; Organophosphorus compounds; Tetraalkylphosphonium compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109843.txt b/BAFG/MSBNK-BAFG-CSL231109843.txt index ad4f1944242..c400dcce3a2 100644 --- a/BAFG/MSBNK-BAFG-CSL231109843.txt +++ b/BAFG/MSBNK-BAFG-CSL231109843.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC[P+](CCCC)(CCCC)CCCC CH$IUPAC: InChI=1S/C16H36P/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4/h5-16H2,1-4H3/q+1 CH$LINK: CAS 15853-37-9 CH$LINK: INCHIKEY BJQWBACJIAKDTJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004327; Organic compounds; Organophosphorus compounds; Tetraalkylphosphonium compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109844.txt b/BAFG/MSBNK-BAFG-CSL231109844.txt index eb9e4c9b69e..a0136acf2e4 100644 --- a/BAFG/MSBNK-BAFG-CSL231109844.txt +++ b/BAFG/MSBNK-BAFG-CSL231109844.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC[P+](CCCC)(CCCC)CCCC CH$IUPAC: InChI=1S/C16H36P/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4/h5-16H2,1-4H3/q+1 CH$LINK: CAS 15853-37-9 CH$LINK: INCHIKEY BJQWBACJIAKDTJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004327; Organic compounds; Organophosphorus compounds; Tetraalkylphosphonium compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109845.txt b/BAFG/MSBNK-BAFG-CSL231109845.txt index b1aa428900d..06cd68a0ea6 100644 --- a/BAFG/MSBNK-BAFG-CSL231109845.txt +++ b/BAFG/MSBNK-BAFG-CSL231109845.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC[P+](CCCC)(CCCC)CCCC CH$IUPAC: InChI=1S/C16H36P/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4/h5-16H2,1-4H3/q+1 CH$LINK: CAS 15853-37-9 CH$LINK: INCHIKEY BJQWBACJIAKDTJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004327; Organic compounds; Organophosphorus compounds; Tetraalkylphosphonium compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109846.txt b/BAFG/MSBNK-BAFG-CSL231109846.txt index 7eafe02b196..86d033d494f 100644 --- a/BAFG/MSBNK-BAFG-CSL231109846.txt +++ b/BAFG/MSBNK-BAFG-CSL231109846.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC[P+](CCCC)(CCCC)CCCC CH$IUPAC: InChI=1S/C16H36P/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4/h5-16H2,1-4H3/q+1 CH$LINK: CAS 15853-37-9 CH$LINK: INCHIKEY BJQWBACJIAKDTJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004327; Organic compounds; Organophosphorus compounds; Tetraalkylphosphonium compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109847.txt b/BAFG/MSBNK-BAFG-CSL231109847.txt index 495ffb21056..ee1bebfa662 100644 --- a/BAFG/MSBNK-BAFG-CSL231109847.txt +++ b/BAFG/MSBNK-BAFG-CSL231109847.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC[P+](CCCC)(CCCC)CCCC CH$IUPAC: InChI=1S/C16H36P/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4/h5-16H2,1-4H3/q+1 CH$LINK: CAS 15853-37-9 CH$LINK: INCHIKEY BJQWBACJIAKDTJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004327; Organic compounds; Organophosphorus compounds; Tetraalkylphosphonium compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109848.txt b/BAFG/MSBNK-BAFG-CSL231109848.txt index 5ae82f7a87f..3977212f838 100644 --- a/BAFG/MSBNK-BAFG-CSL231109848.txt +++ b/BAFG/MSBNK-BAFG-CSL231109848.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)C[P+](c1ccccc1)(c2ccccc2)c3ccccc3 CH$IUPAC: InChI=1S/C21H20O2P/c1-23-21(22)17-24(18-11-5-2-6-12-18,19-13-7-3-8-14-19)20-15-9-4-10-16-20/h2-16H,17H2,1H3/q+1 CH$LINK: CAS 1779-58-4 CH$LINK: INCHIKEY WAUPCPBLQVSZQD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109849.txt b/BAFG/MSBNK-BAFG-CSL231109849.txt index 331a355a0a9..6d9b0982dbb 100644 --- a/BAFG/MSBNK-BAFG-CSL231109849.txt +++ b/BAFG/MSBNK-BAFG-CSL231109849.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)C[P+](c1ccccc1)(c2ccccc2)c3ccccc3 CH$IUPAC: InChI=1S/C21H20O2P/c1-23-21(22)17-24(18-11-5-2-6-12-18,19-13-7-3-8-14-19)20-15-9-4-10-16-20/h2-16H,17H2,1H3/q+1 CH$LINK: CAS 1779-58-4 CH$LINK: INCHIKEY WAUPCPBLQVSZQD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23110985.txt b/BAFG/MSBNK-BAFG-CSL23110985.txt index 61bcbdefd44..2dc45b3d249 100644 --- a/BAFG/MSBNK-BAFG-CSL23110985.txt +++ b/BAFG/MSBNK-BAFG-CSL23110985.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCC[N+](C)(C)CCOc1ccccc1 CH$IUPAC: InChI=1S/C22H40NO/c1-4-5-6-7-8-9-10-11-12-16-19-23(2,3)20-21-24-22-17-14-13-15-18-22/h13-15,17-18H,4-12,16,19-21H2,1-3H3/q+1 CH$LINK: CAS 13900-14-6 CH$LINK: INCHIKEY YXUPZGKORWTXID-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002341; Organic compounds; Benzenoids; Phenol ethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109850.txt b/BAFG/MSBNK-BAFG-CSL231109850.txt index b9877c2a921..9664c790d85 100644 --- a/BAFG/MSBNK-BAFG-CSL231109850.txt +++ b/BAFG/MSBNK-BAFG-CSL231109850.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)C[P+](c1ccccc1)(c2ccccc2)c3ccccc3 CH$IUPAC: InChI=1S/C21H20O2P/c1-23-21(22)17-24(18-11-5-2-6-12-18,19-13-7-3-8-14-19)20-15-9-4-10-16-20/h2-16H,17H2,1H3/q+1 CH$LINK: CAS 1779-58-4 CH$LINK: INCHIKEY WAUPCPBLQVSZQD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109851.txt b/BAFG/MSBNK-BAFG-CSL231109851.txt index a49723b8845..9ae9de08d31 100644 --- a/BAFG/MSBNK-BAFG-CSL231109851.txt +++ b/BAFG/MSBNK-BAFG-CSL231109851.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)C[P+](c1ccccc1)(c2ccccc2)c3ccccc3 CH$IUPAC: InChI=1S/C21H20O2P/c1-23-21(22)17-24(18-11-5-2-6-12-18,19-13-7-3-8-14-19)20-15-9-4-10-16-20/h2-16H,17H2,1H3/q+1 CH$LINK: CAS 1779-58-4 CH$LINK: INCHIKEY WAUPCPBLQVSZQD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109852.txt b/BAFG/MSBNK-BAFG-CSL231109852.txt index c477f6fb86f..8b507d592fb 100644 --- a/BAFG/MSBNK-BAFG-CSL231109852.txt +++ b/BAFG/MSBNK-BAFG-CSL231109852.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)C[P+](c1ccccc1)(c2ccccc2)c3ccccc3 CH$IUPAC: InChI=1S/C21H20O2P/c1-23-21(22)17-24(18-11-5-2-6-12-18,19-13-7-3-8-14-19)20-15-9-4-10-16-20/h2-16H,17H2,1H3/q+1 CH$LINK: CAS 1779-58-4 CH$LINK: INCHIKEY WAUPCPBLQVSZQD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109853.txt b/BAFG/MSBNK-BAFG-CSL231109853.txt index b623f425181..146f66335b0 100644 --- a/BAFG/MSBNK-BAFG-CSL231109853.txt +++ b/BAFG/MSBNK-BAFG-CSL231109853.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)C[P+](c1ccccc1)(c2ccccc2)c3ccccc3 CH$IUPAC: InChI=1S/C21H20O2P/c1-23-21(22)17-24(18-11-5-2-6-12-18,19-13-7-3-8-14-19)20-15-9-4-10-16-20/h2-16H,17H2,1H3/q+1 CH$LINK: CAS 1779-58-4 CH$LINK: INCHIKEY WAUPCPBLQVSZQD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109854.txt b/BAFG/MSBNK-BAFG-CSL231109854.txt index 7b2259531c8..52bc5ec3838 100644 --- a/BAFG/MSBNK-BAFG-CSL231109854.txt +++ b/BAFG/MSBNK-BAFG-CSL231109854.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)C[P+](c1ccccc1)(c2ccccc2)c3ccccc3 CH$IUPAC: InChI=1S/C21H20O2P/c1-23-21(22)17-24(18-11-5-2-6-12-18,19-13-7-3-8-14-19)20-15-9-4-10-16-20/h2-16H,17H2,1H3/q+1 CH$LINK: CAS 1779-58-4 CH$LINK: INCHIKEY WAUPCPBLQVSZQD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109855.txt b/BAFG/MSBNK-BAFG-CSL231109855.txt index 8e49bfed09a..3ed38583383 100644 --- a/BAFG/MSBNK-BAFG-CSL231109855.txt +++ b/BAFG/MSBNK-BAFG-CSL231109855.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)C[P+](c1ccccc1)(c2ccccc2)c3ccccc3 CH$IUPAC: InChI=1S/C21H20O2P/c1-23-21(22)17-24(18-11-5-2-6-12-18,19-13-7-3-8-14-19)20-15-9-4-10-16-20/h2-16H,17H2,1H3/q+1 CH$LINK: CAS 1779-58-4 CH$LINK: INCHIKEY WAUPCPBLQVSZQD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109856.txt b/BAFG/MSBNK-BAFG-CSL231109856.txt index 03669fd5ffd..cd58d5491c0 100644 --- a/BAFG/MSBNK-BAFG-CSL231109856.txt +++ b/BAFG/MSBNK-BAFG-CSL231109856.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)C[P+](c1ccccc1)(c2ccccc2)c3ccccc3 CH$IUPAC: InChI=1S/C21H20O2P/c1-23-21(22)17-24(18-11-5-2-6-12-18,19-13-7-3-8-14-19)20-15-9-4-10-16-20/h2-16H,17H2,1H3/q+1 CH$LINK: CAS 1779-58-4 CH$LINK: INCHIKEY WAUPCPBLQVSZQD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109857.txt b/BAFG/MSBNK-BAFG-CSL231109857.txt index 14102f30b49..7519ca0192c 100644 --- a/BAFG/MSBNK-BAFG-CSL231109857.txt +++ b/BAFG/MSBNK-BAFG-CSL231109857.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)C[P+](c1ccccc1)(c2ccccc2)c3ccccc3 CH$IUPAC: InChI=1S/C21H20O2P/c1-23-21(22)17-24(18-11-5-2-6-12-18,19-13-7-3-8-14-19)20-15-9-4-10-16-20/h2-16H,17H2,1H3/q+1 CH$LINK: CAS 1779-58-4 CH$LINK: INCHIKEY WAUPCPBLQVSZQD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109858.txt b/BAFG/MSBNK-BAFG-CSL231109858.txt index 7560f6cdff2..9e95907239d 100644 --- a/BAFG/MSBNK-BAFG-CSL231109858.txt +++ b/BAFG/MSBNK-BAFG-CSL231109858.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)C[P+](c1ccccc1)(c2ccccc2)c3ccccc3 CH$IUPAC: InChI=1S/C21H20O2P/c1-23-21(22)17-24(18-11-5-2-6-12-18,19-13-7-3-8-14-19)20-15-9-4-10-16-20/h2-16H,17H2,1H3/q+1 CH$LINK: CAS 1779-58-4 CH$LINK: INCHIKEY WAUPCPBLQVSZQD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109859.txt b/BAFG/MSBNK-BAFG-CSL231109859.txt index ff13a5741e8..ba45f19ec24 100644 --- a/BAFG/MSBNK-BAFG-CSL231109859.txt +++ b/BAFG/MSBNK-BAFG-CSL231109859.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)C[P+](c1ccccc1)(c2ccccc2)c3ccccc3 CH$IUPAC: InChI=1S/C21H20O2P/c1-23-21(22)17-24(18-11-5-2-6-12-18,19-13-7-3-8-14-19)20-15-9-4-10-16-20/h2-16H,17H2,1H3/q+1 CH$LINK: CAS 1779-58-4 CH$LINK: INCHIKEY WAUPCPBLQVSZQD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23110986.txt b/BAFG/MSBNK-BAFG-CSL23110986.txt index d4050fe6c2e..407258e3094 100644 --- a/BAFG/MSBNK-BAFG-CSL23110986.txt +++ b/BAFG/MSBNK-BAFG-CSL23110986.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCC[N+](C)(C)CCOc1ccccc1 CH$IUPAC: InChI=1S/C22H40NO/c1-4-5-6-7-8-9-10-11-12-16-19-23(2,3)20-21-24-22-17-14-13-15-18-22/h13-15,17-18H,4-12,16,19-21H2,1-3H3/q+1 CH$LINK: CAS 13900-14-6 CH$LINK: INCHIKEY YXUPZGKORWTXID-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002341; Organic compounds; Benzenoids; Phenol ethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109860.txt b/BAFG/MSBNK-BAFG-CSL231109860.txt index 9e878acd620..b54a001507b 100644 --- a/BAFG/MSBNK-BAFG-CSL231109860.txt +++ b/BAFG/MSBNK-BAFG-CSL231109860.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)C[P+](c1ccccc1)(c2ccccc2)c3ccccc3 CH$IUPAC: InChI=1S/C21H20O2P/c1-23-21(22)17-24(18-11-5-2-6-12-18,19-13-7-3-8-14-19)20-15-9-4-10-16-20/h2-16H,17H2,1H3/q+1 CH$LINK: CAS 1779-58-4 CH$LINK: INCHIKEY WAUPCPBLQVSZQD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109861.txt b/BAFG/MSBNK-BAFG-CSL231109861.txt index 1b57eea1ac5..d0658974446 100644 --- a/BAFG/MSBNK-BAFG-CSL231109861.txt +++ b/BAFG/MSBNK-BAFG-CSL231109861.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)C[P+](c1ccccc1)(c2ccccc2)c3ccccc3 CH$IUPAC: InChI=1S/C21H20O2P/c1-23-21(22)17-24(18-11-5-2-6-12-18,19-13-7-3-8-14-19)20-15-9-4-10-16-20/h2-16H,17H2,1H3/q+1 CH$LINK: CAS 1779-58-4 CH$LINK: INCHIKEY WAUPCPBLQVSZQD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109862.txt b/BAFG/MSBNK-BAFG-CSL231109862.txt index 0f61c8715df..eb634b62af5 100644 --- a/BAFG/MSBNK-BAFG-CSL231109862.txt +++ b/BAFG/MSBNK-BAFG-CSL231109862.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)C[P+](c1ccccc1)(c2ccccc2)c3ccccc3 CH$IUPAC: InChI=1S/C21H20O2P/c1-23-21(22)17-24(18-11-5-2-6-12-18,19-13-7-3-8-14-19)20-15-9-4-10-16-20/h2-16H,17H2,1H3/q+1 CH$LINK: CAS 1779-58-4 CH$LINK: INCHIKEY WAUPCPBLQVSZQD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109863.txt b/BAFG/MSBNK-BAFG-CSL231109863.txt index 45769f7c866..10d7f88e0b2 100644 --- a/BAFG/MSBNK-BAFG-CSL231109863.txt +++ b/BAFG/MSBNK-BAFG-CSL231109863.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)C[P+](c1ccccc1)(c2ccccc2)c3ccccc3 CH$IUPAC: InChI=1S/C21H20O2P/c1-23-21(22)17-24(18-11-5-2-6-12-18,19-13-7-3-8-14-19)20-15-9-4-10-16-20/h2-16H,17H2,1H3/q+1 CH$LINK: CAS 1779-58-4 CH$LINK: INCHIKEY WAUPCPBLQVSZQD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109864.txt b/BAFG/MSBNK-BAFG-CSL231109864.txt index 6caf5d648e3..654420d8faa 100644 --- a/BAFG/MSBNK-BAFG-CSL231109864.txt +++ b/BAFG/MSBNK-BAFG-CSL231109864.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCC[N+](C)(C)CCCCCCCCCC CH$IUPAC: InChI=1S/C22H48N/c1-5-7-9-11-13-15-17-19-21-23(3,4)22-20-18-16-14-12-10-8-6-2/h5-22H2,1-4H3/q+1 CH$LINK: CAS 20256-56-8 CH$LINK: INCHIKEY JGFDZZLUDWMUQH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109865.txt b/BAFG/MSBNK-BAFG-CSL231109865.txt index 2c3d2d27d33..82ff95cd0e4 100644 --- a/BAFG/MSBNK-BAFG-CSL231109865.txt +++ b/BAFG/MSBNK-BAFG-CSL231109865.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCC[N+](C)(C)CCCCCCCCCC CH$IUPAC: InChI=1S/C22H48N/c1-5-7-9-11-13-15-17-19-21-23(3,4)22-20-18-16-14-12-10-8-6-2/h5-22H2,1-4H3/q+1 CH$LINK: CAS 20256-56-8 CH$LINK: INCHIKEY JGFDZZLUDWMUQH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109866.txt b/BAFG/MSBNK-BAFG-CSL231109866.txt index 18071df5c3e..261747ead47 100644 --- a/BAFG/MSBNK-BAFG-CSL231109866.txt +++ b/BAFG/MSBNK-BAFG-CSL231109866.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCC[N+](C)(C)CCCCCCCCCC CH$IUPAC: InChI=1S/C22H48N/c1-5-7-9-11-13-15-17-19-21-23(3,4)22-20-18-16-14-12-10-8-6-2/h5-22H2,1-4H3/q+1 CH$LINK: CAS 20256-56-8 CH$LINK: INCHIKEY JGFDZZLUDWMUQH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109867.txt b/BAFG/MSBNK-BAFG-CSL231109867.txt index a0156d25eb7..fddff625a75 100644 --- a/BAFG/MSBNK-BAFG-CSL231109867.txt +++ b/BAFG/MSBNK-BAFG-CSL231109867.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCC[N+](C)(C)CCCCCCCCCC CH$IUPAC: InChI=1S/C22H48N/c1-5-7-9-11-13-15-17-19-21-23(3,4)22-20-18-16-14-12-10-8-6-2/h5-22H2,1-4H3/q+1 CH$LINK: CAS 20256-56-8 CH$LINK: INCHIKEY JGFDZZLUDWMUQH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109868.txt b/BAFG/MSBNK-BAFG-CSL231109868.txt index b6f50f06ce6..73555e998c2 100644 --- a/BAFG/MSBNK-BAFG-CSL231109868.txt +++ b/BAFG/MSBNK-BAFG-CSL231109868.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCC[N+](C)(C)CCCCCCCCCC CH$IUPAC: InChI=1S/C22H48N/c1-5-7-9-11-13-15-17-19-21-23(3,4)22-20-18-16-14-12-10-8-6-2/h5-22H2,1-4H3/q+1 CH$LINK: CAS 20256-56-8 CH$LINK: INCHIKEY JGFDZZLUDWMUQH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109869.txt b/BAFG/MSBNK-BAFG-CSL231109869.txt index 788189b6085..8449834e690 100644 --- a/BAFG/MSBNK-BAFG-CSL231109869.txt +++ b/BAFG/MSBNK-BAFG-CSL231109869.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCC[N+](C)(C)CCCCCCCCCC CH$IUPAC: InChI=1S/C22H48N/c1-5-7-9-11-13-15-17-19-21-23(3,4)22-20-18-16-14-12-10-8-6-2/h5-22H2,1-4H3/q+1 CH$LINK: CAS 20256-56-8 CH$LINK: INCHIKEY JGFDZZLUDWMUQH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23110987.txt b/BAFG/MSBNK-BAFG-CSL23110987.txt index 138b6544fef..14bfbecfe6d 100644 --- a/BAFG/MSBNK-BAFG-CSL23110987.txt +++ b/BAFG/MSBNK-BAFG-CSL23110987.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCC[N+](C)(C)CCOc1ccccc1 CH$IUPAC: InChI=1S/C22H40NO/c1-4-5-6-7-8-9-10-11-12-16-19-23(2,3)20-21-24-22-17-14-13-15-18-22/h13-15,17-18H,4-12,16,19-21H2,1-3H3/q+1 CH$LINK: CAS 13900-14-6 CH$LINK: INCHIKEY YXUPZGKORWTXID-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002341; Organic compounds; Benzenoids; Phenol ethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109870.txt b/BAFG/MSBNK-BAFG-CSL231109870.txt index addf63754e0..02d659a715f 100644 --- a/BAFG/MSBNK-BAFG-CSL231109870.txt +++ b/BAFG/MSBNK-BAFG-CSL231109870.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCC[N+](C)(C)CCCCCCCCCC CH$IUPAC: InChI=1S/C22H48N/c1-5-7-9-11-13-15-17-19-21-23(3,4)22-20-18-16-14-12-10-8-6-2/h5-22H2,1-4H3/q+1 CH$LINK: CAS 20256-56-8 CH$LINK: INCHIKEY JGFDZZLUDWMUQH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109871.txt b/BAFG/MSBNK-BAFG-CSL231109871.txt index 7751d21965f..46c483cb8ba 100644 --- a/BAFG/MSBNK-BAFG-CSL231109871.txt +++ b/BAFG/MSBNK-BAFG-CSL231109871.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCC[N+](C)(C)CCCCCCCCCC CH$IUPAC: InChI=1S/C22H48N/c1-5-7-9-11-13-15-17-19-21-23(3,4)22-20-18-16-14-12-10-8-6-2/h5-22H2,1-4H3/q+1 CH$LINK: CAS 20256-56-8 CH$LINK: INCHIKEY JGFDZZLUDWMUQH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109872.txt b/BAFG/MSBNK-BAFG-CSL231109872.txt index f20e14a72b2..440a506a7f4 100644 --- a/BAFG/MSBNK-BAFG-CSL231109872.txt +++ b/BAFG/MSBNK-BAFG-CSL231109872.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCC[N+](C)(C)CCCCCCCCCC CH$IUPAC: InChI=1S/C22H48N/c1-5-7-9-11-13-15-17-19-21-23(3,4)22-20-18-16-14-12-10-8-6-2/h5-22H2,1-4H3/q+1 CH$LINK: CAS 20256-56-8 CH$LINK: INCHIKEY JGFDZZLUDWMUQH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109873.txt b/BAFG/MSBNK-BAFG-CSL231109873.txt index c5ea122d17d..e875bc17fa7 100644 --- a/BAFG/MSBNK-BAFG-CSL231109873.txt +++ b/BAFG/MSBNK-BAFG-CSL231109873.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCC[N+](C)(C)CCCCCCCCCC CH$IUPAC: InChI=1S/C22H48N/c1-5-7-9-11-13-15-17-19-21-23(3,4)22-20-18-16-14-12-10-8-6-2/h5-22H2,1-4H3/q+1 CH$LINK: CAS 20256-56-8 CH$LINK: INCHIKEY JGFDZZLUDWMUQH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109874.txt b/BAFG/MSBNK-BAFG-CSL231109874.txt index e79b567b15a..57f4aceb72a 100644 --- a/BAFG/MSBNK-BAFG-CSL231109874.txt +++ b/BAFG/MSBNK-BAFG-CSL231109874.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCC[N+](C)(C)CCCCCCCCCC CH$IUPAC: InChI=1S/C22H48N/c1-5-7-9-11-13-15-17-19-21-23(3,4)22-20-18-16-14-12-10-8-6-2/h5-22H2,1-4H3/q+1 CH$LINK: CAS 20256-56-8 CH$LINK: INCHIKEY JGFDZZLUDWMUQH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109875.txt b/BAFG/MSBNK-BAFG-CSL231109875.txt index e7fe8a3674c..617f64e53e3 100644 --- a/BAFG/MSBNK-BAFG-CSL231109875.txt +++ b/BAFG/MSBNK-BAFG-CSL231109875.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCC[N+](C)(C)CCCCCCCCCC CH$IUPAC: InChI=1S/C22H48N/c1-5-7-9-11-13-15-17-19-21-23(3,4)22-20-18-16-14-12-10-8-6-2/h5-22H2,1-4H3/q+1 CH$LINK: CAS 20256-56-8 CH$LINK: INCHIKEY JGFDZZLUDWMUQH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109876.txt b/BAFG/MSBNK-BAFG-CSL231109876.txt index 517bbb6f866..2fe78cb8b1d 100644 --- a/BAFG/MSBNK-BAFG-CSL231109876.txt +++ b/BAFG/MSBNK-BAFG-CSL231109876.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCC[N+](C)(C)CCCCCCCCCC CH$IUPAC: InChI=1S/C22H48N/c1-5-7-9-11-13-15-17-19-21-23(3,4)22-20-18-16-14-12-10-8-6-2/h5-22H2,1-4H3/q+1 CH$LINK: CAS 20256-56-8 CH$LINK: INCHIKEY JGFDZZLUDWMUQH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109877.txt b/BAFG/MSBNK-BAFG-CSL231109877.txt index 00e1df771ae..fbf69a79f8e 100644 --- a/BAFG/MSBNK-BAFG-CSL231109877.txt +++ b/BAFG/MSBNK-BAFG-CSL231109877.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCC[N+](C)(C)CCCCCCCCCC CH$IUPAC: InChI=1S/C22H48N/c1-5-7-9-11-13-15-17-19-21-23(3,4)22-20-18-16-14-12-10-8-6-2/h5-22H2,1-4H3/q+1 CH$LINK: CAS 20256-56-8 CH$LINK: INCHIKEY JGFDZZLUDWMUQH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109878.txt b/BAFG/MSBNK-BAFG-CSL231109878.txt index b325b035d4c..2d58ece50f2 100644 --- a/BAFG/MSBNK-BAFG-CSL231109878.txt +++ b/BAFG/MSBNK-BAFG-CSL231109878.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCC[N+](C)(C)CCCCCCCCCC CH$IUPAC: InChI=1S/C22H48N/c1-5-7-9-11-13-15-17-19-21-23(3,4)22-20-18-16-14-12-10-8-6-2/h5-22H2,1-4H3/q+1 CH$LINK: CAS 20256-56-8 CH$LINK: INCHIKEY JGFDZZLUDWMUQH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109879.txt b/BAFG/MSBNK-BAFG-CSL231109879.txt index 39472e6e35e..8fbec704986 100644 --- a/BAFG/MSBNK-BAFG-CSL231109879.txt +++ b/BAFG/MSBNK-BAFG-CSL231109879.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCC[N+](C)(C)CCCCCCCCCC CH$IUPAC: InChI=1S/C22H48N/c1-5-7-9-11-13-15-17-19-21-23(3,4)22-20-18-16-14-12-10-8-6-2/h5-22H2,1-4H3/q+1 CH$LINK: CAS 20256-56-8 CH$LINK: INCHIKEY JGFDZZLUDWMUQH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23110988.txt b/BAFG/MSBNK-BAFG-CSL23110988.txt index 9a1245fb8a4..fb574107457 100644 --- a/BAFG/MSBNK-BAFG-CSL23110988.txt +++ b/BAFG/MSBNK-BAFG-CSL23110988.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCC[N+](C)(C)CCOc1ccccc1 CH$IUPAC: InChI=1S/C22H40NO/c1-4-5-6-7-8-9-10-11-12-16-19-23(2,3)20-21-24-22-17-14-13-15-18-22/h13-15,17-18H,4-12,16,19-21H2,1-3H3/q+1 CH$LINK: CAS 13900-14-6 CH$LINK: INCHIKEY YXUPZGKORWTXID-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002341; Organic compounds; Benzenoids; Phenol ethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109880.txt b/BAFG/MSBNK-BAFG-CSL231109880.txt index 42a6372a069..ebdd4097b31 100644 --- a/BAFG/MSBNK-BAFG-CSL231109880.txt +++ b/BAFG/MSBNK-BAFG-CSL231109880.txt @@ -15,6 +15,7 @@ CH$SMILES: OS(=O)(CCCC[P+](c1ccccc1)(c2ccccc2)c3ccccc3)=O CH$IUPAC: InChI=1S/C22H23O3PS/c23-27(24,25)19-11-10-18-26(20-12-4-1-5-13-20,21-14-6-2-7-15-21)22-16-8-3-9-17-22/h1-9,12-17H,10-11,18-19H2/p+1 CH$LINK: CAS 164982-05-2 CH$LINK: INCHIKEY RKQKXPDRWYNUGZ-UHFFFAOYSA-O +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109881.txt b/BAFG/MSBNK-BAFG-CSL231109881.txt index 01a4d20d31b..fc4ef3e0dd5 100644 --- a/BAFG/MSBNK-BAFG-CSL231109881.txt +++ b/BAFG/MSBNK-BAFG-CSL231109881.txt @@ -15,6 +15,7 @@ CH$SMILES: OS(=O)(CCCC[P+](c1ccccc1)(c2ccccc2)c3ccccc3)=O CH$IUPAC: InChI=1S/C22H23O3PS/c23-27(24,25)19-11-10-18-26(20-12-4-1-5-13-20,21-14-6-2-7-15-21)22-16-8-3-9-17-22/h1-9,12-17H,10-11,18-19H2/p+1 CH$LINK: CAS 164982-05-2 CH$LINK: INCHIKEY RKQKXPDRWYNUGZ-UHFFFAOYSA-O +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109882.txt b/BAFG/MSBNK-BAFG-CSL231109882.txt index cd55e4028d1..a0d829db176 100644 --- a/BAFG/MSBNK-BAFG-CSL231109882.txt +++ b/BAFG/MSBNK-BAFG-CSL231109882.txt @@ -15,6 +15,7 @@ CH$SMILES: OS(=O)(CCCC[P+](c1ccccc1)(c2ccccc2)c3ccccc3)=O CH$IUPAC: InChI=1S/C22H23O3PS/c23-27(24,25)19-11-10-18-26(20-12-4-1-5-13-20,21-14-6-2-7-15-21)22-16-8-3-9-17-22/h1-9,12-17H,10-11,18-19H2/p+1 CH$LINK: CAS 164982-05-2 CH$LINK: INCHIKEY RKQKXPDRWYNUGZ-UHFFFAOYSA-O +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109883.txt b/BAFG/MSBNK-BAFG-CSL231109883.txt index c3a4367ae6c..87b47f9704c 100644 --- a/BAFG/MSBNK-BAFG-CSL231109883.txt +++ b/BAFG/MSBNK-BAFG-CSL231109883.txt @@ -15,6 +15,7 @@ CH$SMILES: OS(=O)(CCCC[P+](c1ccccc1)(c2ccccc2)c3ccccc3)=O CH$IUPAC: InChI=1S/C22H23O3PS/c23-27(24,25)19-11-10-18-26(20-12-4-1-5-13-20,21-14-6-2-7-15-21)22-16-8-3-9-17-22/h1-9,12-17H,10-11,18-19H2/p+1 CH$LINK: CAS 164982-05-2 CH$LINK: INCHIKEY RKQKXPDRWYNUGZ-UHFFFAOYSA-O +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109884.txt b/BAFG/MSBNK-BAFG-CSL231109884.txt index 15373d1193f..f3843c5a039 100644 --- a/BAFG/MSBNK-BAFG-CSL231109884.txt +++ b/BAFG/MSBNK-BAFG-CSL231109884.txt @@ -15,6 +15,7 @@ CH$SMILES: OS(=O)(CCCC[P+](c1ccccc1)(c2ccccc2)c3ccccc3)=O CH$IUPAC: InChI=1S/C22H23O3PS/c23-27(24,25)19-11-10-18-26(20-12-4-1-5-13-20,21-14-6-2-7-15-21)22-16-8-3-9-17-22/h1-9,12-17H,10-11,18-19H2/p+1 CH$LINK: CAS 164982-05-2 CH$LINK: INCHIKEY RKQKXPDRWYNUGZ-UHFFFAOYSA-O +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109885.txt b/BAFG/MSBNK-BAFG-CSL231109885.txt index 77bb48612ad..8a45384afbc 100644 --- a/BAFG/MSBNK-BAFG-CSL231109885.txt +++ b/BAFG/MSBNK-BAFG-CSL231109885.txt @@ -15,6 +15,7 @@ CH$SMILES: OS(=O)(CCCC[P+](c1ccccc1)(c2ccccc2)c3ccccc3)=O CH$IUPAC: InChI=1S/C22H23O3PS/c23-27(24,25)19-11-10-18-26(20-12-4-1-5-13-20,21-14-6-2-7-15-21)22-16-8-3-9-17-22/h1-9,12-17H,10-11,18-19H2/p+1 CH$LINK: CAS 164982-05-2 CH$LINK: INCHIKEY RKQKXPDRWYNUGZ-UHFFFAOYSA-O +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109886.txt b/BAFG/MSBNK-BAFG-CSL231109886.txt index 0af02496bdc..f00f1156b4e 100644 --- a/BAFG/MSBNK-BAFG-CSL231109886.txt +++ b/BAFG/MSBNK-BAFG-CSL231109886.txt @@ -15,6 +15,7 @@ CH$SMILES: OS(=O)(CCCC[P+](c1ccccc1)(c2ccccc2)c3ccccc3)=O CH$IUPAC: InChI=1S/C22H23O3PS/c23-27(24,25)19-11-10-18-26(20-12-4-1-5-13-20,21-14-6-2-7-15-21)22-16-8-3-9-17-22/h1-9,12-17H,10-11,18-19H2/p+1 CH$LINK: CAS 164982-05-2 CH$LINK: INCHIKEY RKQKXPDRWYNUGZ-UHFFFAOYSA-O +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109887.txt b/BAFG/MSBNK-BAFG-CSL231109887.txt index 92ea8eba570..e3b6bc9ee3a 100644 --- a/BAFG/MSBNK-BAFG-CSL231109887.txt +++ b/BAFG/MSBNK-BAFG-CSL231109887.txt @@ -15,6 +15,7 @@ CH$SMILES: OS(=O)(CCCC[P+](c1ccccc1)(c2ccccc2)c3ccccc3)=O CH$IUPAC: InChI=1S/C22H23O3PS/c23-27(24,25)19-11-10-18-26(20-12-4-1-5-13-20,21-14-6-2-7-15-21)22-16-8-3-9-17-22/h1-9,12-17H,10-11,18-19H2/p+1 CH$LINK: CAS 164982-05-2 CH$LINK: INCHIKEY RKQKXPDRWYNUGZ-UHFFFAOYSA-O +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109888.txt b/BAFG/MSBNK-BAFG-CSL231109888.txt index 2e98a606164..2c6564e425b 100644 --- a/BAFG/MSBNK-BAFG-CSL231109888.txt +++ b/BAFG/MSBNK-BAFG-CSL231109888.txt @@ -15,6 +15,7 @@ CH$SMILES: OS(=O)(CCCC[P+](c1ccccc1)(c2ccccc2)c3ccccc3)=O CH$IUPAC: InChI=1S/C22H23O3PS/c23-27(24,25)19-11-10-18-26(20-12-4-1-5-13-20,21-14-6-2-7-15-21)22-16-8-3-9-17-22/h1-9,12-17H,10-11,18-19H2/p+1 CH$LINK: CAS 164982-05-2 CH$LINK: INCHIKEY RKQKXPDRWYNUGZ-UHFFFAOYSA-O +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109889.txt b/BAFG/MSBNK-BAFG-CSL231109889.txt index 36179d9b52b..76de873b468 100644 --- a/BAFG/MSBNK-BAFG-CSL231109889.txt +++ b/BAFG/MSBNK-BAFG-CSL231109889.txt @@ -15,6 +15,7 @@ CH$SMILES: OS(=O)(CCCC[P+](c1ccccc1)(c2ccccc2)c3ccccc3)=O CH$IUPAC: InChI=1S/C22H23O3PS/c23-27(24,25)19-11-10-18-26(20-12-4-1-5-13-20,21-14-6-2-7-15-21)22-16-8-3-9-17-22/h1-9,12-17H,10-11,18-19H2/p+1 CH$LINK: CAS 164982-05-2 CH$LINK: INCHIKEY RKQKXPDRWYNUGZ-UHFFFAOYSA-O +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23110989.txt b/BAFG/MSBNK-BAFG-CSL23110989.txt index ccb3a8a799b..86689ba0987 100644 --- a/BAFG/MSBNK-BAFG-CSL23110989.txt +++ b/BAFG/MSBNK-BAFG-CSL23110989.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCC[N+](C)(C)CCOc1ccccc1 CH$IUPAC: InChI=1S/C22H40NO/c1-4-5-6-7-8-9-10-11-12-16-19-23(2,3)20-21-24-22-17-14-13-15-18-22/h13-15,17-18H,4-12,16,19-21H2,1-3H3/q+1 CH$LINK: CAS 13900-14-6 CH$LINK: INCHIKEY YXUPZGKORWTXID-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002341; Organic compounds; Benzenoids; Phenol ethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109890.txt b/BAFG/MSBNK-BAFG-CSL231109890.txt index cf34521a516..00a3152064b 100644 --- a/BAFG/MSBNK-BAFG-CSL231109890.txt +++ b/BAFG/MSBNK-BAFG-CSL231109890.txt @@ -15,6 +15,7 @@ CH$SMILES: OS(=O)(CCCC[P+](c1ccccc1)(c2ccccc2)c3ccccc3)=O CH$IUPAC: InChI=1S/C22H23O3PS/c23-27(24,25)19-11-10-18-26(20-12-4-1-5-13-20,21-14-6-2-7-15-21)22-16-8-3-9-17-22/h1-9,12-17H,10-11,18-19H2/p+1 CH$LINK: CAS 164982-05-2 CH$LINK: INCHIKEY RKQKXPDRWYNUGZ-UHFFFAOYSA-O +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109891.txt b/BAFG/MSBNK-BAFG-CSL231109891.txt index 9e75fe2b4c9..06dcab09da9 100644 --- a/BAFG/MSBNK-BAFG-CSL231109891.txt +++ b/BAFG/MSBNK-BAFG-CSL231109891.txt @@ -15,6 +15,7 @@ CH$SMILES: OS(=O)(CCCC[P+](c1ccccc1)(c2ccccc2)c3ccccc3)=O CH$IUPAC: InChI=1S/C22H23O3PS/c23-27(24,25)19-11-10-18-26(20-12-4-1-5-13-20,21-14-6-2-7-15-21)22-16-8-3-9-17-22/h1-9,12-17H,10-11,18-19H2/p+1 CH$LINK: CAS 164982-05-2 CH$LINK: INCHIKEY RKQKXPDRWYNUGZ-UHFFFAOYSA-O +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109892.txt b/BAFG/MSBNK-BAFG-CSL231109892.txt index b3f838773de..4cd9b751c32 100644 --- a/BAFG/MSBNK-BAFG-CSL231109892.txt +++ b/BAFG/MSBNK-BAFG-CSL231109892.txt @@ -15,6 +15,7 @@ CH$SMILES: OS(=O)(CCCC[P+](c1ccccc1)(c2ccccc2)c3ccccc3)=O CH$IUPAC: InChI=1S/C22H23O3PS/c23-27(24,25)19-11-10-18-26(20-12-4-1-5-13-20,21-14-6-2-7-15-21)22-16-8-3-9-17-22/h1-9,12-17H,10-11,18-19H2/p+1 CH$LINK: CAS 164982-05-2 CH$LINK: INCHIKEY RKQKXPDRWYNUGZ-UHFFFAOYSA-O +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109893.txt b/BAFG/MSBNK-BAFG-CSL231109893.txt index ff4ff5df560..ee091435249 100644 --- a/BAFG/MSBNK-BAFG-CSL231109893.txt +++ b/BAFG/MSBNK-BAFG-CSL231109893.txt @@ -15,6 +15,7 @@ CH$SMILES: OS(=O)(CCCC[P+](c1ccccc1)(c2ccccc2)c3ccccc3)=O CH$IUPAC: InChI=1S/C22H23O3PS/c23-27(24,25)19-11-10-18-26(20-12-4-1-5-13-20,21-14-6-2-7-15-21)22-16-8-3-9-17-22/h1-9,12-17H,10-11,18-19H2/p+1 CH$LINK: CAS 164982-05-2 CH$LINK: INCHIKEY RKQKXPDRWYNUGZ-UHFFFAOYSA-O +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109894.txt b/BAFG/MSBNK-BAFG-CSL231109894.txt index 9d2a8742204..5d776c7b4c3 100644 --- a/BAFG/MSBNK-BAFG-CSL231109894.txt +++ b/BAFG/MSBNK-BAFG-CSL231109894.txt @@ -15,6 +15,7 @@ CH$SMILES: OS(=O)(CCCC[P+](c1ccccc1)(c2ccccc2)c3ccccc3)=O CH$IUPAC: InChI=1S/C22H23O3PS/c23-27(24,25)19-11-10-18-26(20-12-4-1-5-13-20,21-14-6-2-7-15-21)22-16-8-3-9-17-22/h1-9,12-17H,10-11,18-19H2/p+1 CH$LINK: CAS 164982-05-2 CH$LINK: INCHIKEY RKQKXPDRWYNUGZ-UHFFFAOYSA-O +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109895.txt b/BAFG/MSBNK-BAFG-CSL231109895.txt index b389be38ee1..7999742a389 100644 --- a/BAFG/MSBNK-BAFG-CSL231109895.txt +++ b/BAFG/MSBNK-BAFG-CSL231109895.txt @@ -15,6 +15,7 @@ CH$SMILES: OS(=O)(CCCC[P+](c1ccccc1)(c2ccccc2)c3ccccc3)=O CH$IUPAC: InChI=1S/C22H23O3PS/c23-27(24,25)19-11-10-18-26(20-12-4-1-5-13-20,21-14-6-2-7-15-21)22-16-8-3-9-17-22/h1-9,12-17H,10-11,18-19H2/p+1 CH$LINK: CAS 164982-05-2 CH$LINK: INCHIKEY RKQKXPDRWYNUGZ-UHFFFAOYSA-O +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109896.txt b/BAFG/MSBNK-BAFG-CSL231109896.txt index 73665b84d64..b9cfca7c9a5 100644 --- a/BAFG/MSBNK-BAFG-CSL231109896.txt +++ b/BAFG/MSBNK-BAFG-CSL231109896.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1 CH$IUPAC: InChI=1S/C23H42N/c1-4-5-6-7-8-9-10-11-12-13-14-18-21-24(2,3)22-23-19-16-15-17-20-23/h15-17,19-20H,4-14,18,21-22H2,1-3H3/q+1 CH$LINK: CAS 5285-67-6 CH$LINK: INCHIKEY WNBGYVXHFTYOBY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109897.txt b/BAFG/MSBNK-BAFG-CSL231109897.txt index b3d503a96c6..7ec9969b94c 100644 --- a/BAFG/MSBNK-BAFG-CSL231109897.txt +++ b/BAFG/MSBNK-BAFG-CSL231109897.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1 CH$IUPAC: InChI=1S/C23H42N/c1-4-5-6-7-8-9-10-11-12-13-14-18-21-24(2,3)22-23-19-16-15-17-20-23/h15-17,19-20H,4-14,18,21-22H2,1-3H3/q+1 CH$LINK: CAS 5285-67-6 CH$LINK: INCHIKEY WNBGYVXHFTYOBY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109898.txt b/BAFG/MSBNK-BAFG-CSL231109898.txt index afcfcd598d2..9e652678421 100644 --- a/BAFG/MSBNK-BAFG-CSL231109898.txt +++ b/BAFG/MSBNK-BAFG-CSL231109898.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1 CH$IUPAC: InChI=1S/C23H42N/c1-4-5-6-7-8-9-10-11-12-13-14-18-21-24(2,3)22-23-19-16-15-17-20-23/h15-17,19-20H,4-14,18,21-22H2,1-3H3/q+1 CH$LINK: CAS 5285-67-6 CH$LINK: INCHIKEY WNBGYVXHFTYOBY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109899.txt b/BAFG/MSBNK-BAFG-CSL231109899.txt index 1231510a241..4afd39cbe92 100644 --- a/BAFG/MSBNK-BAFG-CSL231109899.txt +++ b/BAFG/MSBNK-BAFG-CSL231109899.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1 CH$IUPAC: InChI=1S/C23H42N/c1-4-5-6-7-8-9-10-11-12-13-14-18-21-24(2,3)22-23-19-16-15-17-20-23/h15-17,19-20H,4-14,18,21-22H2,1-3H3/q+1 CH$LINK: CAS 5285-67-6 CH$LINK: INCHIKEY WNBGYVXHFTYOBY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311099.txt b/BAFG/MSBNK-BAFG-CSL2311099.txt index 59cc3c36bbe..be90066d19c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311099.txt +++ b/BAFG/MSBNK-BAFG-CSL2311099.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCC[N+](C)(C)CCNC(=O)CCCCCCCCCCC CH$IUPAC: InChI=1S/C30H62N2O/c1-5-7-9-11-13-15-16-17-19-21-23-25-28-32(3,4)29-27-31-30(33)26-24-22-20-18-14-12-10-8-6-2/h5-29H2,1-4H3/p+1 CH$LINK: CAS 114622-57-0 CH$LINK: INCHIKEY FFBIRENCNBBTSF-UHFFFAOYSA-O +CH$LINK: ChemOnt CHEMONTID:0000331; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty amides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23110990.txt b/BAFG/MSBNK-BAFG-CSL23110990.txt index 0fc9e02a0cb..bd2f7558603 100644 --- a/BAFG/MSBNK-BAFG-CSL23110990.txt +++ b/BAFG/MSBNK-BAFG-CSL23110990.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCC[N+](C)(C)CCOc1ccccc1 CH$IUPAC: InChI=1S/C22H40NO/c1-4-5-6-7-8-9-10-11-12-16-19-23(2,3)20-21-24-22-17-14-13-15-18-22/h13-15,17-18H,4-12,16,19-21H2,1-3H3/q+1 CH$LINK: CAS 13900-14-6 CH$LINK: INCHIKEY YXUPZGKORWTXID-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002341; Organic compounds; Benzenoids; Phenol ethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109900.txt b/BAFG/MSBNK-BAFG-CSL231109900.txt index 5a1c31bc143..4be642a5a0e 100644 --- a/BAFG/MSBNK-BAFG-CSL231109900.txt +++ b/BAFG/MSBNK-BAFG-CSL231109900.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1 CH$IUPAC: InChI=1S/C23H42N/c1-4-5-6-7-8-9-10-11-12-13-14-18-21-24(2,3)22-23-19-16-15-17-20-23/h15-17,19-20H,4-14,18,21-22H2,1-3H3/q+1 CH$LINK: CAS 5285-67-6 CH$LINK: INCHIKEY WNBGYVXHFTYOBY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109901.txt b/BAFG/MSBNK-BAFG-CSL231109901.txt index 3d5203c9e61..abbd52c9280 100644 --- a/BAFG/MSBNK-BAFG-CSL231109901.txt +++ b/BAFG/MSBNK-BAFG-CSL231109901.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1 CH$IUPAC: InChI=1S/C23H42N/c1-4-5-6-7-8-9-10-11-12-13-14-18-21-24(2,3)22-23-19-16-15-17-20-23/h15-17,19-20H,4-14,18,21-22H2,1-3H3/q+1 CH$LINK: CAS 5285-67-6 CH$LINK: INCHIKEY WNBGYVXHFTYOBY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109902.txt b/BAFG/MSBNK-BAFG-CSL231109902.txt index 5d85ab26ad2..afbaf65c3b6 100644 --- a/BAFG/MSBNK-BAFG-CSL231109902.txt +++ b/BAFG/MSBNK-BAFG-CSL231109902.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1 CH$IUPAC: InChI=1S/C23H42N/c1-4-5-6-7-8-9-10-11-12-13-14-18-21-24(2,3)22-23-19-16-15-17-20-23/h15-17,19-20H,4-14,18,21-22H2,1-3H3/q+1 CH$LINK: CAS 5285-67-6 CH$LINK: INCHIKEY WNBGYVXHFTYOBY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109903.txt b/BAFG/MSBNK-BAFG-CSL231109903.txt index 69111af8e65..f34fe542244 100644 --- a/BAFG/MSBNK-BAFG-CSL231109903.txt +++ b/BAFG/MSBNK-BAFG-CSL231109903.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1 CH$IUPAC: InChI=1S/C23H42N/c1-4-5-6-7-8-9-10-11-12-13-14-18-21-24(2,3)22-23-19-16-15-17-20-23/h15-17,19-20H,4-14,18,21-22H2,1-3H3/q+1 CH$LINK: CAS 5285-67-6 CH$LINK: INCHIKEY WNBGYVXHFTYOBY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109904.txt b/BAFG/MSBNK-BAFG-CSL231109904.txt index ab3c869a18e..c11885efe96 100644 --- a/BAFG/MSBNK-BAFG-CSL231109904.txt +++ b/BAFG/MSBNK-BAFG-CSL231109904.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1 CH$IUPAC: InChI=1S/C23H42N/c1-4-5-6-7-8-9-10-11-12-13-14-18-21-24(2,3)22-23-19-16-15-17-20-23/h15-17,19-20H,4-14,18,21-22H2,1-3H3/q+1 CH$LINK: CAS 5285-67-6 CH$LINK: INCHIKEY WNBGYVXHFTYOBY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109905.txt b/BAFG/MSBNK-BAFG-CSL231109905.txt index 35e6e9b80b7..5e1afb70716 100644 --- a/BAFG/MSBNK-BAFG-CSL231109905.txt +++ b/BAFG/MSBNK-BAFG-CSL231109905.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1 CH$IUPAC: InChI=1S/C23H42N/c1-4-5-6-7-8-9-10-11-12-13-14-18-21-24(2,3)22-23-19-16-15-17-20-23/h15-17,19-20H,4-14,18,21-22H2,1-3H3/q+1 CH$LINK: CAS 5285-67-6 CH$LINK: INCHIKEY WNBGYVXHFTYOBY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109906.txt b/BAFG/MSBNK-BAFG-CSL231109906.txt index c84d99f2cd4..91bc55b0d03 100644 --- a/BAFG/MSBNK-BAFG-CSL231109906.txt +++ b/BAFG/MSBNK-BAFG-CSL231109906.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1 CH$IUPAC: InChI=1S/C23H42N/c1-4-5-6-7-8-9-10-11-12-13-14-18-21-24(2,3)22-23-19-16-15-17-20-23/h15-17,19-20H,4-14,18,21-22H2,1-3H3/q+1 CH$LINK: CAS 5285-67-6 CH$LINK: INCHIKEY WNBGYVXHFTYOBY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109907.txt b/BAFG/MSBNK-BAFG-CSL231109907.txt index 958348329e3..6bee65d3c49 100644 --- a/BAFG/MSBNK-BAFG-CSL231109907.txt +++ b/BAFG/MSBNK-BAFG-CSL231109907.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1 CH$IUPAC: InChI=1S/C23H42N/c1-4-5-6-7-8-9-10-11-12-13-14-18-21-24(2,3)22-23-19-16-15-17-20-23/h15-17,19-20H,4-14,18,21-22H2,1-3H3/q+1 CH$LINK: CAS 5285-67-6 CH$LINK: INCHIKEY WNBGYVXHFTYOBY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109908.txt b/BAFG/MSBNK-BAFG-CSL231109908.txt index b2ea54898b7..ae33ba64931 100644 --- a/BAFG/MSBNK-BAFG-CSL231109908.txt +++ b/BAFG/MSBNK-BAFG-CSL231109908.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1 CH$IUPAC: InChI=1S/C23H42N/c1-4-5-6-7-8-9-10-11-12-13-14-18-21-24(2,3)22-23-19-16-15-17-20-23/h15-17,19-20H,4-14,18,21-22H2,1-3H3/q+1 CH$LINK: CAS 5285-67-6 CH$LINK: INCHIKEY WNBGYVXHFTYOBY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109909.txt b/BAFG/MSBNK-BAFG-CSL231109909.txt index ab258d08f4f..627d532d95e 100644 --- a/BAFG/MSBNK-BAFG-CSL231109909.txt +++ b/BAFG/MSBNK-BAFG-CSL231109909.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1 CH$IUPAC: InChI=1S/C23H42N/c1-4-5-6-7-8-9-10-11-12-13-14-18-21-24(2,3)22-23-19-16-15-17-20-23/h15-17,19-20H,4-14,18,21-22H2,1-3H3/q+1 CH$LINK: CAS 5285-67-6 CH$LINK: INCHIKEY WNBGYVXHFTYOBY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23110991.txt b/BAFG/MSBNK-BAFG-CSL23110991.txt index a0b47c595bb..a90b6006876 100644 --- a/BAFG/MSBNK-BAFG-CSL23110991.txt +++ b/BAFG/MSBNK-BAFG-CSL23110991.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCC[N+](C)(C)CCOc1ccccc1 CH$IUPAC: InChI=1S/C22H40NO/c1-4-5-6-7-8-9-10-11-12-16-19-23(2,3)20-21-24-22-17-14-13-15-18-22/h13-15,17-18H,4-12,16,19-21H2,1-3H3/q+1 CH$LINK: CAS 13900-14-6 CH$LINK: INCHIKEY YXUPZGKORWTXID-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002341; Organic compounds; Benzenoids; Phenol ethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109910.txt b/BAFG/MSBNK-BAFG-CSL231109910.txt index 0ad727cda64..b1dcbca662f 100644 --- a/BAFG/MSBNK-BAFG-CSL231109910.txt +++ b/BAFG/MSBNK-BAFG-CSL231109910.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1 CH$IUPAC: InChI=1S/C23H42N/c1-4-5-6-7-8-9-10-11-12-13-14-18-21-24(2,3)22-23-19-16-15-17-20-23/h15-17,19-20H,4-14,18,21-22H2,1-3H3/q+1 CH$LINK: CAS 5285-67-6 CH$LINK: INCHIKEY WNBGYVXHFTYOBY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109911.txt b/BAFG/MSBNK-BAFG-CSL231109911.txt index 880ca025c84..36407812e4b 100644 --- a/BAFG/MSBNK-BAFG-CSL231109911.txt +++ b/BAFG/MSBNK-BAFG-CSL231109911.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1 CH$IUPAC: InChI=1S/C23H42N/c1-4-5-6-7-8-9-10-11-12-13-14-18-21-24(2,3)22-23-19-16-15-17-20-23/h15-17,19-20H,4-14,18,21-22H2,1-3H3/q+1 CH$LINK: CAS 5285-67-6 CH$LINK: INCHIKEY WNBGYVXHFTYOBY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109912.txt b/BAFG/MSBNK-BAFG-CSL231109912.txt index 2000732ace9..8fcdc87bb25 100644 --- a/BAFG/MSBNK-BAFG-CSL231109912.txt +++ b/BAFG/MSBNK-BAFG-CSL231109912.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NC(=O)N[S](=O)(=O)c1cnccc1Nc2cccc(C)c2 CH$IUPAC: InChI=1S/C16H20N4O3S/c1-11(2)18-16(21)20-24(22,23)15-10-17-8-7-14(15)19-13-6-4-5-12(3)9-13/h4-11H,1-3H3,(H,17,19)(H2,18,20,21) CH$LINK: CAS 56211-40-6 CH$LINK: INCHIKEY NGBFQHCMQULJNZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001861; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridinesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109913.txt b/BAFG/MSBNK-BAFG-CSL231109913.txt index ecf38c2ca63..a12ba8412a0 100644 --- a/BAFG/MSBNK-BAFG-CSL231109913.txt +++ b/BAFG/MSBNK-BAFG-CSL231109913.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NC(=O)N[S](=O)(=O)c1cnccc1Nc2cccc(C)c2 CH$IUPAC: InChI=1S/C16H20N4O3S/c1-11(2)18-16(21)20-24(22,23)15-10-17-8-7-14(15)19-13-6-4-5-12(3)9-13/h4-11H,1-3H3,(H,17,19)(H2,18,20,21) CH$LINK: CAS 56211-40-6 CH$LINK: INCHIKEY NGBFQHCMQULJNZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001861; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridinesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109914.txt b/BAFG/MSBNK-BAFG-CSL231109914.txt index 0cb3a1a991c..95e3b9b1253 100644 --- a/BAFG/MSBNK-BAFG-CSL231109914.txt +++ b/BAFG/MSBNK-BAFG-CSL231109914.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NC(=O)N[S](=O)(=O)c1cnccc1Nc2cccc(C)c2 CH$IUPAC: InChI=1S/C16H20N4O3S/c1-11(2)18-16(21)20-24(22,23)15-10-17-8-7-14(15)19-13-6-4-5-12(3)9-13/h4-11H,1-3H3,(H,17,19)(H2,18,20,21) CH$LINK: CAS 56211-40-6 CH$LINK: INCHIKEY NGBFQHCMQULJNZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001861; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridinesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109915.txt b/BAFG/MSBNK-BAFG-CSL231109915.txt index 1a94d193bf0..97705259c5a 100644 --- a/BAFG/MSBNK-BAFG-CSL231109915.txt +++ b/BAFG/MSBNK-BAFG-CSL231109915.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NC(=O)N[S](=O)(=O)c1cnccc1Nc2cccc(C)c2 CH$IUPAC: InChI=1S/C16H20N4O3S/c1-11(2)18-16(21)20-24(22,23)15-10-17-8-7-14(15)19-13-6-4-5-12(3)9-13/h4-11H,1-3H3,(H,17,19)(H2,18,20,21) CH$LINK: CAS 56211-40-6 CH$LINK: INCHIKEY NGBFQHCMQULJNZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001861; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridinesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109916.txt b/BAFG/MSBNK-BAFG-CSL231109916.txt index 8c29eb502a2..c8d945d41af 100644 --- a/BAFG/MSBNK-BAFG-CSL231109916.txt +++ b/BAFG/MSBNK-BAFG-CSL231109916.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NC(=O)N[S](=O)(=O)c1cnccc1Nc2cccc(C)c2 CH$IUPAC: InChI=1S/C16H20N4O3S/c1-11(2)18-16(21)20-24(22,23)15-10-17-8-7-14(15)19-13-6-4-5-12(3)9-13/h4-11H,1-3H3,(H,17,19)(H2,18,20,21) CH$LINK: CAS 56211-40-6 CH$LINK: INCHIKEY NGBFQHCMQULJNZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001861; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridinesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109917.txt b/BAFG/MSBNK-BAFG-CSL231109917.txt index 66d9ecaa46d..2cb4d72b1d2 100644 --- a/BAFG/MSBNK-BAFG-CSL231109917.txt +++ b/BAFG/MSBNK-BAFG-CSL231109917.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NC(=O)N[S](=O)(=O)c1cnccc1Nc2cccc(C)c2 CH$IUPAC: InChI=1S/C16H20N4O3S/c1-11(2)18-16(21)20-24(22,23)15-10-17-8-7-14(15)19-13-6-4-5-12(3)9-13/h4-11H,1-3H3,(H,17,19)(H2,18,20,21) CH$LINK: CAS 56211-40-6 CH$LINK: INCHIKEY NGBFQHCMQULJNZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001861; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridinesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109918.txt b/BAFG/MSBNK-BAFG-CSL231109918.txt index 2579b95c309..fdca3f8d8be 100644 --- a/BAFG/MSBNK-BAFG-CSL231109918.txt +++ b/BAFG/MSBNK-BAFG-CSL231109918.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NC(=O)N[S](=O)(=O)c1cnccc1Nc2cccc(C)c2 CH$IUPAC: InChI=1S/C16H20N4O3S/c1-11(2)18-16(21)20-24(22,23)15-10-17-8-7-14(15)19-13-6-4-5-12(3)9-13/h4-11H,1-3H3,(H,17,19)(H2,18,20,21) CH$LINK: CAS 56211-40-6 CH$LINK: INCHIKEY NGBFQHCMQULJNZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001861; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridinesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109919.txt b/BAFG/MSBNK-BAFG-CSL231109919.txt index 0f83afaa0df..4a375d9ac28 100644 --- a/BAFG/MSBNK-BAFG-CSL231109919.txt +++ b/BAFG/MSBNK-BAFG-CSL231109919.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NC(=O)N[S](=O)(=O)c1cnccc1Nc2cccc(C)c2 CH$IUPAC: InChI=1S/C16H20N4O3S/c1-11(2)18-16(21)20-24(22,23)15-10-17-8-7-14(15)19-13-6-4-5-12(3)9-13/h4-11H,1-3H3,(H,17,19)(H2,18,20,21) CH$LINK: CAS 56211-40-6 CH$LINK: INCHIKEY NGBFQHCMQULJNZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001861; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridinesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23110992.txt b/BAFG/MSBNK-BAFG-CSL23110992.txt index 9f2c9f7bf5e..5515bf5c838 100644 --- a/BAFG/MSBNK-BAFG-CSL23110992.txt +++ b/BAFG/MSBNK-BAFG-CSL23110992.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCC[N+](C)(C)CCOc1ccccc1 CH$IUPAC: InChI=1S/C22H40NO/c1-4-5-6-7-8-9-10-11-12-16-19-23(2,3)20-21-24-22-17-14-13-15-18-22/h13-15,17-18H,4-12,16,19-21H2,1-3H3/q+1 CH$LINK: CAS 13900-14-6 CH$LINK: INCHIKEY YXUPZGKORWTXID-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002341; Organic compounds; Benzenoids; Phenol ethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109920.txt b/BAFG/MSBNK-BAFG-CSL231109920.txt index 42fff1c5021..a3ddba0ecf4 100644 --- a/BAFG/MSBNK-BAFG-CSL231109920.txt +++ b/BAFG/MSBNK-BAFG-CSL231109920.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NC(=O)N[S](=O)(=O)c1cnccc1Nc2cccc(C)c2 CH$IUPAC: InChI=1S/C16H20N4O3S/c1-11(2)18-16(21)20-24(22,23)15-10-17-8-7-14(15)19-13-6-4-5-12(3)9-13/h4-11H,1-3H3,(H,17,19)(H2,18,20,21) CH$LINK: CAS 56211-40-6 CH$LINK: INCHIKEY NGBFQHCMQULJNZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001861; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridinesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109921.txt b/BAFG/MSBNK-BAFG-CSL231109921.txt index 13dd32ea9c7..da895f5f3f4 100644 --- a/BAFG/MSBNK-BAFG-CSL231109921.txt +++ b/BAFG/MSBNK-BAFG-CSL231109921.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NC(=O)N[S](=O)(=O)c1cnccc1Nc2cccc(C)c2 CH$IUPAC: InChI=1S/C16H20N4O3S/c1-11(2)18-16(21)20-24(22,23)15-10-17-8-7-14(15)19-13-6-4-5-12(3)9-13/h4-11H,1-3H3,(H,17,19)(H2,18,20,21) CH$LINK: CAS 56211-40-6 CH$LINK: INCHIKEY NGBFQHCMQULJNZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001861; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridinesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109922.txt b/BAFG/MSBNK-BAFG-CSL231109922.txt index 4e2df2f72aa..e0b20ee2012 100644 --- a/BAFG/MSBNK-BAFG-CSL231109922.txt +++ b/BAFG/MSBNK-BAFG-CSL231109922.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NC(=O)N[S](=O)(=O)c1cnccc1Nc2cccc(C)c2 CH$IUPAC: InChI=1S/C16H20N4O3S/c1-11(2)18-16(21)20-24(22,23)15-10-17-8-7-14(15)19-13-6-4-5-12(3)9-13/h4-11H,1-3H3,(H,17,19)(H2,18,20,21) CH$LINK: CAS 56211-40-6 CH$LINK: INCHIKEY NGBFQHCMQULJNZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001861; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridinesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109923.txt b/BAFG/MSBNK-BAFG-CSL231109923.txt index 3375906d4f3..fa266c861b7 100644 --- a/BAFG/MSBNK-BAFG-CSL231109923.txt +++ b/BAFG/MSBNK-BAFG-CSL231109923.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NC(=O)N[S](=O)(=O)c1cnccc1Nc2cccc(C)c2 CH$IUPAC: InChI=1S/C16H20N4O3S/c1-11(2)18-16(21)20-24(22,23)15-10-17-8-7-14(15)19-13-6-4-5-12(3)9-13/h4-11H,1-3H3,(H,17,19)(H2,18,20,21) CH$LINK: CAS 56211-40-6 CH$LINK: INCHIKEY NGBFQHCMQULJNZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001861; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridinesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109924.txt b/BAFG/MSBNK-BAFG-CSL231109924.txt index 535d99f9347..ee1d7a36c7d 100644 --- a/BAFG/MSBNK-BAFG-CSL231109924.txt +++ b/BAFG/MSBNK-BAFG-CSL231109924.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NC(=O)N[S](=O)(=O)c1cnccc1Nc2cccc(C)c2 CH$IUPAC: InChI=1S/C16H20N4O3S/c1-11(2)18-16(21)20-24(22,23)15-10-17-8-7-14(15)19-13-6-4-5-12(3)9-13/h4-11H,1-3H3,(H,17,19)(H2,18,20,21) CH$LINK: CAS 56211-40-6 CH$LINK: INCHIKEY NGBFQHCMQULJNZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001861; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridinesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109925.txt b/BAFG/MSBNK-BAFG-CSL231109925.txt index e22b2089bf8..cd134d348f0 100644 --- a/BAFG/MSBNK-BAFG-CSL231109925.txt +++ b/BAFG/MSBNK-BAFG-CSL231109925.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NC(=O)N[S](=O)(=O)c1cnccc1Nc2cccc(C)c2 CH$IUPAC: InChI=1S/C16H20N4O3S/c1-11(2)18-16(21)20-24(22,23)15-10-17-8-7-14(15)19-13-6-4-5-12(3)9-13/h4-11H,1-3H3,(H,17,19)(H2,18,20,21) CH$LINK: CAS 56211-40-6 CH$LINK: INCHIKEY NGBFQHCMQULJNZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001861; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridinesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109926.txt b/BAFG/MSBNK-BAFG-CSL231109926.txt index 502581cfaae..fffa9c1150b 100644 --- a/BAFG/MSBNK-BAFG-CSL231109926.txt +++ b/BAFG/MSBNK-BAFG-CSL231109926.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NC(=O)N[S](=O)(=O)c1cnccc1Nc2cccc(C)c2 CH$IUPAC: InChI=1S/C16H20N4O3S/c1-11(2)18-16(21)20-24(22,23)15-10-17-8-7-14(15)19-13-6-4-5-12(3)9-13/h4-11H,1-3H3,(H,17,19)(H2,18,20,21) CH$LINK: CAS 56211-40-6 CH$LINK: INCHIKEY NGBFQHCMQULJNZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001861; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridinesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109927.txt b/BAFG/MSBNK-BAFG-CSL231109927.txt index b5ab4185cb4..d4ae382354c 100644 --- a/BAFG/MSBNK-BAFG-CSL231109927.txt +++ b/BAFG/MSBNK-BAFG-CSL231109927.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NC(=O)N[S](=O)(=O)c1cnccc1Nc2cccc(C)c2 CH$IUPAC: InChI=1S/C16H20N4O3S/c1-11(2)18-16(21)20-24(22,23)15-10-17-8-7-14(15)19-13-6-4-5-12(3)9-13/h4-11H,1-3H3,(H,17,19)(H2,18,20,21) CH$LINK: CAS 56211-40-6 CH$LINK: INCHIKEY NGBFQHCMQULJNZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001861; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridinesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109928.txt b/BAFG/MSBNK-BAFG-CSL231109928.txt index c57708e86b3..5e6ab5ce1c5 100644 --- a/BAFG/MSBNK-BAFG-CSL231109928.txt +++ b/BAFG/MSBNK-BAFG-CSL231109928.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=NC(=O)C(=NN1)c2ccccc2 CH$IUPAC: InChI=1S/C10H9N3O/c1-7-11-10(14)9(13-12-7)8-5-3-2-4-6-8/h2-6H,1H3,(H,11,12,14) CH$LINK: CAS 36993-94-9 CH$LINK: INCHIKEY OUSYWCQYMPDAEO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004107; Organic compounds; Organoheterocyclic compounds; Triazines; 1,2,4-triazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109929.txt b/BAFG/MSBNK-BAFG-CSL231109929.txt index 395f7845f3b..a3283a2d3f2 100644 --- a/BAFG/MSBNK-BAFG-CSL231109929.txt +++ b/BAFG/MSBNK-BAFG-CSL231109929.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=NC(=O)C(=NN1)c2ccccc2 CH$IUPAC: InChI=1S/C10H9N3O/c1-7-11-10(14)9(13-12-7)8-5-3-2-4-6-8/h2-6H,1H3,(H,11,12,14) CH$LINK: CAS 36993-94-9 CH$LINK: INCHIKEY OUSYWCQYMPDAEO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004107; Organic compounds; Organoheterocyclic compounds; Triazines; 1,2,4-triazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23110993.txt b/BAFG/MSBNK-BAFG-CSL23110993.txt index d62ebcfbb29..ac046a2c976 100644 --- a/BAFG/MSBNK-BAFG-CSL23110993.txt +++ b/BAFG/MSBNK-BAFG-CSL23110993.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCC[N+](C)(C)CCOc1ccccc1 CH$IUPAC: InChI=1S/C22H40NO/c1-4-5-6-7-8-9-10-11-12-16-19-23(2,3)20-21-24-22-17-14-13-15-18-22/h13-15,17-18H,4-12,16,19-21H2,1-3H3/q+1 CH$LINK: CAS 13900-14-6 CH$LINK: INCHIKEY YXUPZGKORWTXID-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002341; Organic compounds; Benzenoids; Phenol ethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109930.txt b/BAFG/MSBNK-BAFG-CSL231109930.txt index 301bc21ab43..d342a71cca1 100644 --- a/BAFG/MSBNK-BAFG-CSL231109930.txt +++ b/BAFG/MSBNK-BAFG-CSL231109930.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=NC(=O)C(=NN1)c2ccccc2 CH$IUPAC: InChI=1S/C10H9N3O/c1-7-11-10(14)9(13-12-7)8-5-3-2-4-6-8/h2-6H,1H3,(H,11,12,14) CH$LINK: CAS 36993-94-9 CH$LINK: INCHIKEY OUSYWCQYMPDAEO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004107; Organic compounds; Organoheterocyclic compounds; Triazines; 1,2,4-triazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109931.txt b/BAFG/MSBNK-BAFG-CSL231109931.txt index d1b1e642b1b..ef5589b6fab 100644 --- a/BAFG/MSBNK-BAFG-CSL231109931.txt +++ b/BAFG/MSBNK-BAFG-CSL231109931.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=NC(=O)C(=NN1)c2ccccc2 CH$IUPAC: InChI=1S/C10H9N3O/c1-7-11-10(14)9(13-12-7)8-5-3-2-4-6-8/h2-6H,1H3,(H,11,12,14) CH$LINK: CAS 36993-94-9 CH$LINK: INCHIKEY OUSYWCQYMPDAEO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004107; Organic compounds; Organoheterocyclic compounds; Triazines; 1,2,4-triazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109932.txt b/BAFG/MSBNK-BAFG-CSL231109932.txt index 687df12e161..66b9fff4b5a 100644 --- a/BAFG/MSBNK-BAFG-CSL231109932.txt +++ b/BAFG/MSBNK-BAFG-CSL231109932.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=NC(=O)C(=NN1)c2ccccc2 CH$IUPAC: InChI=1S/C10H9N3O/c1-7-11-10(14)9(13-12-7)8-5-3-2-4-6-8/h2-6H,1H3,(H,11,12,14) CH$LINK: CAS 36993-94-9 CH$LINK: INCHIKEY OUSYWCQYMPDAEO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004107; Organic compounds; Organoheterocyclic compounds; Triazines; 1,2,4-triazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109933.txt b/BAFG/MSBNK-BAFG-CSL231109933.txt index f6926b3240c..cbb47ac3bc7 100644 --- a/BAFG/MSBNK-BAFG-CSL231109933.txt +++ b/BAFG/MSBNK-BAFG-CSL231109933.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=NC(=O)C(=NN1)c2ccccc2 CH$IUPAC: InChI=1S/C10H9N3O/c1-7-11-10(14)9(13-12-7)8-5-3-2-4-6-8/h2-6H,1H3,(H,11,12,14) CH$LINK: CAS 36993-94-9 CH$LINK: INCHIKEY OUSYWCQYMPDAEO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004107; Organic compounds; Organoheterocyclic compounds; Triazines; 1,2,4-triazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109934.txt b/BAFG/MSBNK-BAFG-CSL231109934.txt index b4a7b76f0df..9326bd23e55 100644 --- a/BAFG/MSBNK-BAFG-CSL231109934.txt +++ b/BAFG/MSBNK-BAFG-CSL231109934.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=NC(=O)C(=NN1)c2ccccc2 CH$IUPAC: InChI=1S/C10H9N3O/c1-7-11-10(14)9(13-12-7)8-5-3-2-4-6-8/h2-6H,1H3,(H,11,12,14) CH$LINK: CAS 36993-94-9 CH$LINK: INCHIKEY OUSYWCQYMPDAEO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004107; Organic compounds; Organoheterocyclic compounds; Triazines; 1,2,4-triazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109935.txt b/BAFG/MSBNK-BAFG-CSL231109935.txt index e2e3811cd1f..d8e8fb0b7d8 100644 --- a/BAFG/MSBNK-BAFG-CSL231109935.txt +++ b/BAFG/MSBNK-BAFG-CSL231109935.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=NC(=O)C(=NN1)c2ccccc2 CH$IUPAC: InChI=1S/C10H9N3O/c1-7-11-10(14)9(13-12-7)8-5-3-2-4-6-8/h2-6H,1H3,(H,11,12,14) CH$LINK: CAS 36993-94-9 CH$LINK: INCHIKEY OUSYWCQYMPDAEO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004107; Organic compounds; Organoheterocyclic compounds; Triazines; 1,2,4-triazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109936.txt b/BAFG/MSBNK-BAFG-CSL231109936.txt index bbafbe849df..bead5b87ea1 100644 --- a/BAFG/MSBNK-BAFG-CSL231109936.txt +++ b/BAFG/MSBNK-BAFG-CSL231109936.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=NC(=O)C(=NN1)c2ccccc2 CH$IUPAC: InChI=1S/C10H9N3O/c1-7-11-10(14)9(13-12-7)8-5-3-2-4-6-8/h2-6H,1H3,(H,11,12,14) CH$LINK: CAS 36993-94-9 CH$LINK: INCHIKEY OUSYWCQYMPDAEO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004107; Organic compounds; Organoheterocyclic compounds; Triazines; 1,2,4-triazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109937.txt b/BAFG/MSBNK-BAFG-CSL231109937.txt index b8130acdd89..df14ba080a8 100644 --- a/BAFG/MSBNK-BAFG-CSL231109937.txt +++ b/BAFG/MSBNK-BAFG-CSL231109937.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=NC(=O)C(=NN1)c2ccccc2 CH$IUPAC: InChI=1S/C10H9N3O/c1-7-11-10(14)9(13-12-7)8-5-3-2-4-6-8/h2-6H,1H3,(H,11,12,14) CH$LINK: CAS 36993-94-9 CH$LINK: INCHIKEY OUSYWCQYMPDAEO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004107; Organic compounds; Organoheterocyclic compounds; Triazines; 1,2,4-triazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109938.txt b/BAFG/MSBNK-BAFG-CSL231109938.txt index fa06f756695..31c01856bc3 100644 --- a/BAFG/MSBNK-BAFG-CSL231109938.txt +++ b/BAFG/MSBNK-BAFG-CSL231109938.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=NC(=O)C(=NN1)c2ccccc2 CH$IUPAC: InChI=1S/C10H9N3O/c1-7-11-10(14)9(13-12-7)8-5-3-2-4-6-8/h2-6H,1H3,(H,11,12,14) CH$LINK: CAS 36993-94-9 CH$LINK: INCHIKEY OUSYWCQYMPDAEO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004107; Organic compounds; Organoheterocyclic compounds; Triazines; 1,2,4-triazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109939.txt b/BAFG/MSBNK-BAFG-CSL231109939.txt index de49f1a39e2..787ab092df8 100644 --- a/BAFG/MSBNK-BAFG-CSL231109939.txt +++ b/BAFG/MSBNK-BAFG-CSL231109939.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=NC(=O)C(=NN1)c2ccccc2 CH$IUPAC: InChI=1S/C10H9N3O/c1-7-11-10(14)9(13-12-7)8-5-3-2-4-6-8/h2-6H,1H3,(H,11,12,14) CH$LINK: CAS 36993-94-9 CH$LINK: INCHIKEY OUSYWCQYMPDAEO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004107; Organic compounds; Organoheterocyclic compounds; Triazines; 1,2,4-triazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23110994.txt b/BAFG/MSBNK-BAFG-CSL23110994.txt index 5ccb8d03d1b..1613acb6910 100644 --- a/BAFG/MSBNK-BAFG-CSL23110994.txt +++ b/BAFG/MSBNK-BAFG-CSL23110994.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCC[N+](C)(C)CCOc1ccccc1 CH$IUPAC: InChI=1S/C22H40NO/c1-4-5-6-7-8-9-10-11-12-16-19-23(2,3)20-21-24-22-17-14-13-15-18-22/h13-15,17-18H,4-12,16,19-21H2,1-3H3/q+1 CH$LINK: CAS 13900-14-6 CH$LINK: INCHIKEY YXUPZGKORWTXID-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002341; Organic compounds; Benzenoids; Phenol ethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109940.txt b/BAFG/MSBNK-BAFG-CSL231109940.txt index 3e59bb50dfc..d3242dbffeb 100644 --- a/BAFG/MSBNK-BAFG-CSL231109940.txt +++ b/BAFG/MSBNK-BAFG-CSL231109940.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=NC(=O)C(=NN1)c2ccccc2 CH$IUPAC: InChI=1S/C10H9N3O/c1-7-11-10(14)9(13-12-7)8-5-3-2-4-6-8/h2-6H,1H3,(H,11,12,14) CH$LINK: CAS 36993-94-9 CH$LINK: INCHIKEY OUSYWCQYMPDAEO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004107; Organic compounds; Organoheterocyclic compounds; Triazines; 1,2,4-triazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109941.txt b/BAFG/MSBNK-BAFG-CSL231109941.txt index fde8e4b66b8..0b6f94a7cea 100644 --- a/BAFG/MSBNK-BAFG-CSL231109941.txt +++ b/BAFG/MSBNK-BAFG-CSL231109941.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=NC(=O)C(=NN1)c2ccccc2 CH$IUPAC: InChI=1S/C10H9N3O/c1-7-11-10(14)9(13-12-7)8-5-3-2-4-6-8/h2-6H,1H3,(H,11,12,14) CH$LINK: CAS 36993-94-9 CH$LINK: INCHIKEY OUSYWCQYMPDAEO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004107; Organic compounds; Organoheterocyclic compounds; Triazines; 1,2,4-triazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109942.txt b/BAFG/MSBNK-BAFG-CSL231109942.txt index 3591285bb7f..bfb5cfec89f 100644 --- a/BAFG/MSBNK-BAFG-CSL231109942.txt +++ b/BAFG/MSBNK-BAFG-CSL231109942.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=NC(=O)C(=NN1)c2ccccc2 CH$IUPAC: InChI=1S/C10H9N3O/c1-7-11-10(14)9(13-12-7)8-5-3-2-4-6-8/h2-6H,1H3,(H,11,12,14) CH$LINK: CAS 36993-94-9 CH$LINK: INCHIKEY OUSYWCQYMPDAEO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004107; Organic compounds; Organoheterocyclic compounds; Triazines; 1,2,4-triazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109943.txt b/BAFG/MSBNK-BAFG-CSL231109943.txt index d14f28a86d2..36497b31f2b 100644 --- a/BAFG/MSBNK-BAFG-CSL231109943.txt +++ b/BAFG/MSBNK-BAFG-CSL231109943.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=NC(=O)C(=NN1)c2ccccc2 CH$IUPAC: InChI=1S/C10H9N3O/c1-7-11-10(14)9(13-12-7)8-5-3-2-4-6-8/h2-6H,1H3,(H,11,12,14) CH$LINK: CAS 36993-94-9 CH$LINK: INCHIKEY OUSYWCQYMPDAEO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004107; Organic compounds; Organoheterocyclic compounds; Triazines; 1,2,4-triazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109944.txt b/BAFG/MSBNK-BAFG-CSL231109944.txt index 13c4609be6a..982d7a97932 100644 --- a/BAFG/MSBNK-BAFG-CSL231109944.txt +++ b/BAFG/MSBNK-BAFG-CSL231109944.txt @@ -15,6 +15,7 @@ CH$SMILES: CSc1nc(N)nc2nc[nH]c12 CH$IUPAC: InChI=1S/C6H7N5S/c1-12-5-3-4(9-2-8-3)10-6(7)11-5/h2H,1H3,(H3,7,8,9,10,11) CH$LINK: CAS 1198-47-6 CH$LINK: INCHIKEY YEGKYFQLKYGHAR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109945.txt b/BAFG/MSBNK-BAFG-CSL231109945.txt index 0e22821c134..dcc6954804f 100644 --- a/BAFG/MSBNK-BAFG-CSL231109945.txt +++ b/BAFG/MSBNK-BAFG-CSL231109945.txt @@ -15,6 +15,7 @@ CH$SMILES: CSc1nc(N)nc2nc[nH]c12 CH$IUPAC: InChI=1S/C6H7N5S/c1-12-5-3-4(9-2-8-3)10-6(7)11-5/h2H,1H3,(H3,7,8,9,10,11) CH$LINK: CAS 1198-47-6 CH$LINK: INCHIKEY YEGKYFQLKYGHAR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109946.txt b/BAFG/MSBNK-BAFG-CSL231109946.txt index 533e027c2c7..82cbec77a89 100644 --- a/BAFG/MSBNK-BAFG-CSL231109946.txt +++ b/BAFG/MSBNK-BAFG-CSL231109946.txt @@ -15,6 +15,7 @@ CH$SMILES: CSc1nc(N)nc2nc[nH]c12 CH$IUPAC: InChI=1S/C6H7N5S/c1-12-5-3-4(9-2-8-3)10-6(7)11-5/h2H,1H3,(H3,7,8,9,10,11) CH$LINK: CAS 1198-47-6 CH$LINK: INCHIKEY YEGKYFQLKYGHAR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109947.txt b/BAFG/MSBNK-BAFG-CSL231109947.txt index 12115fda6db..3dbe173165f 100644 --- a/BAFG/MSBNK-BAFG-CSL231109947.txt +++ b/BAFG/MSBNK-BAFG-CSL231109947.txt @@ -15,6 +15,7 @@ CH$SMILES: CSc1nc(N)nc2nc[nH]c12 CH$IUPAC: InChI=1S/C6H7N5S/c1-12-5-3-4(9-2-8-3)10-6(7)11-5/h2H,1H3,(H3,7,8,9,10,11) CH$LINK: CAS 1198-47-6 CH$LINK: INCHIKEY YEGKYFQLKYGHAR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109948.txt b/BAFG/MSBNK-BAFG-CSL231109948.txt index 1bbb904e300..58653a2c3c6 100644 --- a/BAFG/MSBNK-BAFG-CSL231109948.txt +++ b/BAFG/MSBNK-BAFG-CSL231109948.txt @@ -15,6 +15,7 @@ CH$SMILES: CSc1nc(N)nc2nc[nH]c12 CH$IUPAC: InChI=1S/C6H7N5S/c1-12-5-3-4(9-2-8-3)10-6(7)11-5/h2H,1H3,(H3,7,8,9,10,11) CH$LINK: CAS 1198-47-6 CH$LINK: INCHIKEY YEGKYFQLKYGHAR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109949.txt b/BAFG/MSBNK-BAFG-CSL231109949.txt index da655f4433e..0814d5ce6db 100644 --- a/BAFG/MSBNK-BAFG-CSL231109949.txt +++ b/BAFG/MSBNK-BAFG-CSL231109949.txt @@ -15,6 +15,7 @@ CH$SMILES: CSc1nc(N)nc2nc[nH]c12 CH$IUPAC: InChI=1S/C6H7N5S/c1-12-5-3-4(9-2-8-3)10-6(7)11-5/h2H,1H3,(H3,7,8,9,10,11) CH$LINK: CAS 1198-47-6 CH$LINK: INCHIKEY YEGKYFQLKYGHAR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23110995.txt b/BAFG/MSBNK-BAFG-CSL23110995.txt index b05180016bd..28612712e70 100644 --- a/BAFG/MSBNK-BAFG-CSL23110995.txt +++ b/BAFG/MSBNK-BAFG-CSL23110995.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCC[N+](C)(C)CCOc1ccccc1 CH$IUPAC: InChI=1S/C22H40NO/c1-4-5-6-7-8-9-10-11-12-16-19-23(2,3)20-21-24-22-17-14-13-15-18-22/h13-15,17-18H,4-12,16,19-21H2,1-3H3/q+1 CH$LINK: CAS 13900-14-6 CH$LINK: INCHIKEY YXUPZGKORWTXID-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002341; Organic compounds; Benzenoids; Phenol ethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109950.txt b/BAFG/MSBNK-BAFG-CSL231109950.txt index 4b43daa6d60..facaef0df56 100644 --- a/BAFG/MSBNK-BAFG-CSL231109950.txt +++ b/BAFG/MSBNK-BAFG-CSL231109950.txt @@ -15,6 +15,7 @@ CH$SMILES: CSc1nc(N)nc2nc[nH]c12 CH$IUPAC: InChI=1S/C6H7N5S/c1-12-5-3-4(9-2-8-3)10-6(7)11-5/h2H,1H3,(H3,7,8,9,10,11) CH$LINK: CAS 1198-47-6 CH$LINK: INCHIKEY YEGKYFQLKYGHAR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109951.txt b/BAFG/MSBNK-BAFG-CSL231109951.txt index c1ed3c0dbe8..d5b7b9497fe 100644 --- a/BAFG/MSBNK-BAFG-CSL231109951.txt +++ b/BAFG/MSBNK-BAFG-CSL231109951.txt @@ -15,6 +15,7 @@ CH$SMILES: CSc1nc(N)nc2nc[nH]c12 CH$IUPAC: InChI=1S/C6H7N5S/c1-12-5-3-4(9-2-8-3)10-6(7)11-5/h2H,1H3,(H3,7,8,9,10,11) CH$LINK: CAS 1198-47-6 CH$LINK: INCHIKEY YEGKYFQLKYGHAR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109952.txt b/BAFG/MSBNK-BAFG-CSL231109952.txt index 19d326eb1fa..122a388cc23 100644 --- a/BAFG/MSBNK-BAFG-CSL231109952.txt +++ b/BAFG/MSBNK-BAFG-CSL231109952.txt @@ -15,6 +15,7 @@ CH$SMILES: CSc1nc(N)nc2nc[nH]c12 CH$IUPAC: InChI=1S/C6H7N5S/c1-12-5-3-4(9-2-8-3)10-6(7)11-5/h2H,1H3,(H3,7,8,9,10,11) CH$LINK: CAS 1198-47-6 CH$LINK: INCHIKEY YEGKYFQLKYGHAR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109953.txt b/BAFG/MSBNK-BAFG-CSL231109953.txt index 12a9dd2d2d5..9668d6516ee 100644 --- a/BAFG/MSBNK-BAFG-CSL231109953.txt +++ b/BAFG/MSBNK-BAFG-CSL231109953.txt @@ -15,6 +15,7 @@ CH$SMILES: CSc1nc(N)nc2nc[nH]c12 CH$IUPAC: InChI=1S/C6H7N5S/c1-12-5-3-4(9-2-8-3)10-6(7)11-5/h2H,1H3,(H3,7,8,9,10,11) CH$LINK: CAS 1198-47-6 CH$LINK: INCHIKEY YEGKYFQLKYGHAR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109954.txt b/BAFG/MSBNK-BAFG-CSL231109954.txt index 3b62ca94fbe..48fd4d4a071 100644 --- a/BAFG/MSBNK-BAFG-CSL231109954.txt +++ b/BAFG/MSBNK-BAFG-CSL231109954.txt @@ -15,6 +15,7 @@ CH$SMILES: CSc1nc(N)nc2nc[nH]c12 CH$IUPAC: InChI=1S/C6H7N5S/c1-12-5-3-4(9-2-8-3)10-6(7)11-5/h2H,1H3,(H3,7,8,9,10,11) CH$LINK: CAS 1198-47-6 CH$LINK: INCHIKEY YEGKYFQLKYGHAR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109955.txt b/BAFG/MSBNK-BAFG-CSL231109955.txt index 2a2dc502f09..296b8e9743d 100644 --- a/BAFG/MSBNK-BAFG-CSL231109955.txt +++ b/BAFG/MSBNK-BAFG-CSL231109955.txt @@ -15,6 +15,7 @@ CH$SMILES: CSc1nc(N)nc2nc[nH]c12 CH$IUPAC: InChI=1S/C6H7N5S/c1-12-5-3-4(9-2-8-3)10-6(7)11-5/h2H,1H3,(H3,7,8,9,10,11) CH$LINK: CAS 1198-47-6 CH$LINK: INCHIKEY YEGKYFQLKYGHAR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109956.txt b/BAFG/MSBNK-BAFG-CSL231109956.txt index 514abc7608e..0fd0d6a6397 100644 --- a/BAFG/MSBNK-BAFG-CSL231109956.txt +++ b/BAFG/MSBNK-BAFG-CSL231109956.txt @@ -15,6 +15,7 @@ CH$SMILES: CSc1nc(N)nc2nc[nH]c12 CH$IUPAC: InChI=1S/C6H7N5S/c1-12-5-3-4(9-2-8-3)10-6(7)11-5/h2H,1H3,(H3,7,8,9,10,11) CH$LINK: CAS 1198-47-6 CH$LINK: INCHIKEY YEGKYFQLKYGHAR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109957.txt b/BAFG/MSBNK-BAFG-CSL231109957.txt index 6353b9c53a6..00c858808f7 100644 --- a/BAFG/MSBNK-BAFG-CSL231109957.txt +++ b/BAFG/MSBNK-BAFG-CSL231109957.txt @@ -15,6 +15,7 @@ CH$SMILES: CSc1nc(N)nc2nc[nH]c12 CH$IUPAC: InChI=1S/C6H7N5S/c1-12-5-3-4(9-2-8-3)10-6(7)11-5/h2H,1H3,(H3,7,8,9,10,11) CH$LINK: CAS 1198-47-6 CH$LINK: INCHIKEY YEGKYFQLKYGHAR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109958.txt b/BAFG/MSBNK-BAFG-CSL231109958.txt index e0b14969bcf..c232601c415 100644 --- a/BAFG/MSBNK-BAFG-CSL231109958.txt +++ b/BAFG/MSBNK-BAFG-CSL231109958.txt @@ -15,6 +15,7 @@ CH$SMILES: CSc1nc(N)nc2nc[nH]c12 CH$IUPAC: InChI=1S/C6H7N5S/c1-12-5-3-4(9-2-8-3)10-6(7)11-5/h2H,1H3,(H3,7,8,9,10,11) CH$LINK: CAS 1198-47-6 CH$LINK: INCHIKEY YEGKYFQLKYGHAR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109959.txt b/BAFG/MSBNK-BAFG-CSL231109959.txt index c4ad402c25b..0d6dee269f4 100644 --- a/BAFG/MSBNK-BAFG-CSL231109959.txt +++ b/BAFG/MSBNK-BAFG-CSL231109959.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C(=O)NC(=O)c2[nH]cnc12 CH$IUPAC: InChI=1S/C6H6N4O2/c1-10-4-3(7-2-8-4)5(11)9-6(10)12/h2H,1H3,(H,7,8)(H,9,11,12) CH$LINK: CAS 1076-22-8 CH$LINK: INCHIKEY GMSNIKWWOQHZGF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23110996.txt b/BAFG/MSBNK-BAFG-CSL23110996.txt index 39f5ddaff40..42a8ad90f31 100644 --- a/BAFG/MSBNK-BAFG-CSL23110996.txt +++ b/BAFG/MSBNK-BAFG-CSL23110996.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCC[N+](C)(C)CCOc1ccccc1 CH$IUPAC: InChI=1S/C22H40NO/c1-4-5-6-7-8-9-10-11-12-16-19-23(2,3)20-21-24-22-17-14-13-15-18-22/h13-15,17-18H,4-12,16,19-21H2,1-3H3/q+1 CH$LINK: CAS 13900-14-6 CH$LINK: INCHIKEY YXUPZGKORWTXID-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002341; Organic compounds; Benzenoids; Phenol ethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109960.txt b/BAFG/MSBNK-BAFG-CSL231109960.txt index 0c3738577e5..208724e45fa 100644 --- a/BAFG/MSBNK-BAFG-CSL231109960.txt +++ b/BAFG/MSBNK-BAFG-CSL231109960.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C(=O)NC(=O)c2[nH]cnc12 CH$IUPAC: InChI=1S/C6H6N4O2/c1-10-4-3(7-2-8-4)5(11)9-6(10)12/h2H,1H3,(H,7,8)(H,9,11,12) CH$LINK: CAS 1076-22-8 CH$LINK: INCHIKEY GMSNIKWWOQHZGF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109961.txt b/BAFG/MSBNK-BAFG-CSL231109961.txt index 6708cc886b2..6c9c027f01f 100644 --- a/BAFG/MSBNK-BAFG-CSL231109961.txt +++ b/BAFG/MSBNK-BAFG-CSL231109961.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C(=O)NC(=O)c2[nH]cnc12 CH$IUPAC: InChI=1S/C6H6N4O2/c1-10-4-3(7-2-8-4)5(11)9-6(10)12/h2H,1H3,(H,7,8)(H,9,11,12) CH$LINK: CAS 1076-22-8 CH$LINK: INCHIKEY GMSNIKWWOQHZGF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109962.txt b/BAFG/MSBNK-BAFG-CSL231109962.txt index 4e21e16efa4..68198e1249d 100644 --- a/BAFG/MSBNK-BAFG-CSL231109962.txt +++ b/BAFG/MSBNK-BAFG-CSL231109962.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C(=O)NC(=O)c2[nH]cnc12 CH$IUPAC: InChI=1S/C6H6N4O2/c1-10-4-3(7-2-8-4)5(11)9-6(10)12/h2H,1H3,(H,7,8)(H,9,11,12) CH$LINK: CAS 1076-22-8 CH$LINK: INCHIKEY GMSNIKWWOQHZGF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109963.txt b/BAFG/MSBNK-BAFG-CSL231109963.txt index c4c7d0009e5..5351ae29f0a 100644 --- a/BAFG/MSBNK-BAFG-CSL231109963.txt +++ b/BAFG/MSBNK-BAFG-CSL231109963.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C(=O)NC(=O)c2[nH]cnc12 CH$IUPAC: InChI=1S/C6H6N4O2/c1-10-4-3(7-2-8-4)5(11)9-6(10)12/h2H,1H3,(H,7,8)(H,9,11,12) CH$LINK: CAS 1076-22-8 CH$LINK: INCHIKEY GMSNIKWWOQHZGF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109964.txt b/BAFG/MSBNK-BAFG-CSL231109964.txt index bdcc0e531ff..972823d1fb3 100644 --- a/BAFG/MSBNK-BAFG-CSL231109964.txt +++ b/BAFG/MSBNK-BAFG-CSL231109964.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C(=O)NC(=O)c2[nH]cnc12 CH$IUPAC: InChI=1S/C6H6N4O2/c1-10-4-3(7-2-8-4)5(11)9-6(10)12/h2H,1H3,(H,7,8)(H,9,11,12) CH$LINK: CAS 1076-22-8 CH$LINK: INCHIKEY GMSNIKWWOQHZGF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109965.txt b/BAFG/MSBNK-BAFG-CSL231109965.txt index b656c3a5c4e..8c58562ce54 100644 --- a/BAFG/MSBNK-BAFG-CSL231109965.txt +++ b/BAFG/MSBNK-BAFG-CSL231109965.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C(=O)NC(=O)c2[nH]cnc12 CH$IUPAC: InChI=1S/C6H6N4O2/c1-10-4-3(7-2-8-4)5(11)9-6(10)12/h2H,1H3,(H,7,8)(H,9,11,12) CH$LINK: CAS 1076-22-8 CH$LINK: INCHIKEY GMSNIKWWOQHZGF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109966.txt b/BAFG/MSBNK-BAFG-CSL231109966.txt index 83981bca857..61acbcf83dc 100644 --- a/BAFG/MSBNK-BAFG-CSL231109966.txt +++ b/BAFG/MSBNK-BAFG-CSL231109966.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C(=O)NC(=O)c2[nH]cnc12 CH$IUPAC: InChI=1S/C6H6N4O2/c1-10-4-3(7-2-8-4)5(11)9-6(10)12/h2H,1H3,(H,7,8)(H,9,11,12) CH$LINK: CAS 1076-22-8 CH$LINK: INCHIKEY GMSNIKWWOQHZGF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109967.txt b/BAFG/MSBNK-BAFG-CSL231109967.txt index 8ac219c9b7f..0a6d767c4c5 100644 --- a/BAFG/MSBNK-BAFG-CSL231109967.txt +++ b/BAFG/MSBNK-BAFG-CSL231109967.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C(=O)NC(=O)c2[nH]cnc12 CH$IUPAC: InChI=1S/C6H6N4O2/c1-10-4-3(7-2-8-4)5(11)9-6(10)12/h2H,1H3,(H,7,8)(H,9,11,12) CH$LINK: CAS 1076-22-8 CH$LINK: INCHIKEY GMSNIKWWOQHZGF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109968.txt b/BAFG/MSBNK-BAFG-CSL231109968.txt index 8687ea2b767..01d7f2ef708 100644 --- a/BAFG/MSBNK-BAFG-CSL231109968.txt +++ b/BAFG/MSBNK-BAFG-CSL231109968.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C(=O)NC(=O)c2[nH]cnc12 CH$IUPAC: InChI=1S/C6H6N4O2/c1-10-4-3(7-2-8-4)5(11)9-6(10)12/h2H,1H3,(H,7,8)(H,9,11,12) CH$LINK: CAS 1076-22-8 CH$LINK: INCHIKEY GMSNIKWWOQHZGF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109969.txt b/BAFG/MSBNK-BAFG-CSL231109969.txt index 5e1bb76702a..2a1ed9702dd 100644 --- a/BAFG/MSBNK-BAFG-CSL231109969.txt +++ b/BAFG/MSBNK-BAFG-CSL231109969.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C(=O)NC(=O)c2[nH]cnc12 CH$IUPAC: InChI=1S/C6H6N4O2/c1-10-4-3(7-2-8-4)5(11)9-6(10)12/h2H,1H3,(H,7,8)(H,9,11,12) CH$LINK: CAS 1076-22-8 CH$LINK: INCHIKEY GMSNIKWWOQHZGF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23110997.txt b/BAFG/MSBNK-BAFG-CSL23110997.txt index 45849082fcf..3bcf146b73c 100644 --- a/BAFG/MSBNK-BAFG-CSL23110997.txt +++ b/BAFG/MSBNK-BAFG-CSL23110997.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCC[N+](C)(C)Cc1ccccc1 CH$IUPAC: InChI=1S/C17H30N/c1-4-5-6-7-8-12-15-18(2,3)16-17-13-10-9-11-14-17/h9-11,13-14H,4-8,12,15-16H2,1-3H3/q+1 CH$LINK: CAS 46917-11-7 CH$LINK: INCHIKEY SHFLYPPECXRCFO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109970.txt b/BAFG/MSBNK-BAFG-CSL231109970.txt index e5d237955d6..267cf4992f5 100644 --- a/BAFG/MSBNK-BAFG-CSL231109970.txt +++ b/BAFG/MSBNK-BAFG-CSL231109970.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C(=O)NC(=O)c2[nH]cnc12 CH$IUPAC: InChI=1S/C6H6N4O2/c1-10-4-3(7-2-8-4)5(11)9-6(10)12/h2H,1H3,(H,7,8)(H,9,11,12) CH$LINK: CAS 1076-22-8 CH$LINK: INCHIKEY GMSNIKWWOQHZGF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109971.txt b/BAFG/MSBNK-BAFG-CSL231109971.txt index 52b4afad758..0a9b1dafef4 100644 --- a/BAFG/MSBNK-BAFG-CSL231109971.txt +++ b/BAFG/MSBNK-BAFG-CSL231109971.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C(=O)NC(=O)c2[nH]cnc12 CH$IUPAC: InChI=1S/C6H6N4O2/c1-10-4-3(7-2-8-4)5(11)9-6(10)12/h2H,1H3,(H,7,8)(H,9,11,12) CH$LINK: CAS 1076-22-8 CH$LINK: INCHIKEY GMSNIKWWOQHZGF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109972.txt b/BAFG/MSBNK-BAFG-CSL231109972.txt index 5375782848d..0b925982806 100644 --- a/BAFG/MSBNK-BAFG-CSL231109972.txt +++ b/BAFG/MSBNK-BAFG-CSL231109972.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C(=O)NC(=O)c2[nH]cnc12 CH$IUPAC: InChI=1S/C6H6N4O2/c1-10-4-3(7-2-8-4)5(11)9-6(10)12/h2H,1H3,(H,7,8)(H,9,11,12) CH$LINK: CAS 1076-22-8 CH$LINK: INCHIKEY GMSNIKWWOQHZGF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109973.txt b/BAFG/MSBNK-BAFG-CSL231109973.txt index 65134fb1e0e..d52677b70e4 100644 --- a/BAFG/MSBNK-BAFG-CSL231109973.txt +++ b/BAFG/MSBNK-BAFG-CSL231109973.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C(=O)NC(=O)c2[nH]cnc12 CH$IUPAC: InChI=1S/C6H6N4O2/c1-10-4-3(7-2-8-4)5(11)9-6(10)12/h2H,1H3,(H,7,8)(H,9,11,12) CH$LINK: CAS 1076-22-8 CH$LINK: INCHIKEY GMSNIKWWOQHZGF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109974.txt b/BAFG/MSBNK-BAFG-CSL231109974.txt index 1ed3a45b5a4..75d850bd6f4 100644 --- a/BAFG/MSBNK-BAFG-CSL231109974.txt +++ b/BAFG/MSBNK-BAFG-CSL231109974.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C(=O)NC(=O)c2[nH]cnc12 CH$IUPAC: InChI=1S/C6H6N4O2/c1-10-4-3(7-2-8-4)5(11)9-6(10)12/h2H,1H3,(H,7,8)(H,9,11,12) CH$LINK: CAS 1076-22-8 CH$LINK: INCHIKEY GMSNIKWWOQHZGF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109975.txt b/BAFG/MSBNK-BAFG-CSL231109975.txt index 6644fa1e94b..c62bdd9b32a 100644 --- a/BAFG/MSBNK-BAFG-CSL231109975.txt +++ b/BAFG/MSBNK-BAFG-CSL231109975.txt @@ -15,6 +15,7 @@ CH$SMILES: NC(Cc1ccc(O)cc1)C(O)=O CH$IUPAC: InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13) CH$LINK: CAS 60-18-4 CH$LINK: INCHIKEY OUYCCCASQSFEME-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109976.txt b/BAFG/MSBNK-BAFG-CSL231109976.txt index b66b721b353..f9a81593ddd 100644 --- a/BAFG/MSBNK-BAFG-CSL231109976.txt +++ b/BAFG/MSBNK-BAFG-CSL231109976.txt @@ -15,6 +15,7 @@ CH$SMILES: NC(Cc1ccc(O)cc1)C(O)=O CH$IUPAC: InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13) CH$LINK: CAS 60-18-4 CH$LINK: INCHIKEY OUYCCCASQSFEME-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109977.txt b/BAFG/MSBNK-BAFG-CSL231109977.txt index 870cf53d4a0..26b5c30f72a 100644 --- a/BAFG/MSBNK-BAFG-CSL231109977.txt +++ b/BAFG/MSBNK-BAFG-CSL231109977.txt @@ -15,6 +15,7 @@ CH$SMILES: NC(Cc1ccc(O)cc1)C(O)=O CH$IUPAC: InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13) CH$LINK: CAS 60-18-4 CH$LINK: INCHIKEY OUYCCCASQSFEME-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109978.txt b/BAFG/MSBNK-BAFG-CSL231109978.txt index dfc0da2e5e9..21b676df717 100644 --- a/BAFG/MSBNK-BAFG-CSL231109978.txt +++ b/BAFG/MSBNK-BAFG-CSL231109978.txt @@ -15,6 +15,7 @@ CH$SMILES: NC(Cc1ccc(O)cc1)C(O)=O CH$IUPAC: InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13) CH$LINK: CAS 60-18-4 CH$LINK: INCHIKEY OUYCCCASQSFEME-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109979.txt b/BAFG/MSBNK-BAFG-CSL231109979.txt index 7f8ac822af4..946e1c1429d 100644 --- a/BAFG/MSBNK-BAFG-CSL231109979.txt +++ b/BAFG/MSBNK-BAFG-CSL231109979.txt @@ -15,6 +15,7 @@ CH$SMILES: NC(Cc1ccc(O)cc1)C(O)=O CH$IUPAC: InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13) CH$LINK: CAS 60-18-4 CH$LINK: INCHIKEY OUYCCCASQSFEME-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23110998.txt b/BAFG/MSBNK-BAFG-CSL23110998.txt index 51960b0084c..49941ebcada 100644 --- a/BAFG/MSBNK-BAFG-CSL23110998.txt +++ b/BAFG/MSBNK-BAFG-CSL23110998.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCC[N+](C)(C)Cc1ccccc1 CH$IUPAC: InChI=1S/C17H30N/c1-4-5-6-7-8-12-15-18(2,3)16-17-13-10-9-11-14-17/h9-11,13-14H,4-8,12,15-16H2,1-3H3/q+1 CH$LINK: CAS 46917-11-7 CH$LINK: INCHIKEY SHFLYPPECXRCFO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109980.txt b/BAFG/MSBNK-BAFG-CSL231109980.txt index b6683ccd6d6..8decd3f6463 100644 --- a/BAFG/MSBNK-BAFG-CSL231109980.txt +++ b/BAFG/MSBNK-BAFG-CSL231109980.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C(=O)Nc1ccc(Oc2ccc(Cl)cc2)cc1 CH$IUPAC: InChI=1S/C15H15ClN2O2/c1-18(2)15(19)17-12-5-9-14(10-6-12)20-13-7-3-11(16)4-8-13/h3-10H,1-2H3,(H,17,19) CH$LINK: CAS 1982-47-4 CH$LINK: INCHIKEY IVUXTESCPZUGJC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004155; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109981.txt b/BAFG/MSBNK-BAFG-CSL231109981.txt index ec2660d030b..2fdf77b65f6 100644 --- a/BAFG/MSBNK-BAFG-CSL231109981.txt +++ b/BAFG/MSBNK-BAFG-CSL231109981.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C(=O)Nc1ccc(Oc2ccc(Cl)cc2)cc1 CH$IUPAC: InChI=1S/C15H15ClN2O2/c1-18(2)15(19)17-12-5-9-14(10-6-12)20-13-7-3-11(16)4-8-13/h3-10H,1-2H3,(H,17,19) CH$LINK: CAS 1982-47-4 CH$LINK: INCHIKEY IVUXTESCPZUGJC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004155; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109982.txt b/BAFG/MSBNK-BAFG-CSL231109982.txt index cc4fa160cb5..0238f70b459 100644 --- a/BAFG/MSBNK-BAFG-CSL231109982.txt +++ b/BAFG/MSBNK-BAFG-CSL231109982.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C(=O)Nc1ccc(Oc2ccc(Cl)cc2)cc1 CH$IUPAC: InChI=1S/C15H15ClN2O2/c1-18(2)15(19)17-12-5-9-14(10-6-12)20-13-7-3-11(16)4-8-13/h3-10H,1-2H3,(H,17,19) CH$LINK: CAS 1982-47-4 CH$LINK: INCHIKEY IVUXTESCPZUGJC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004155; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109983.txt b/BAFG/MSBNK-BAFG-CSL231109983.txt index 3e43d076bc9..11cf3c0c391 100644 --- a/BAFG/MSBNK-BAFG-CSL231109983.txt +++ b/BAFG/MSBNK-BAFG-CSL231109983.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C(=O)Nc1ccc(Oc2ccc(Cl)cc2)cc1 CH$IUPAC: InChI=1S/C15H15ClN2O2/c1-18(2)15(19)17-12-5-9-14(10-6-12)20-13-7-3-11(16)4-8-13/h3-10H,1-2H3,(H,17,19) CH$LINK: CAS 1982-47-4 CH$LINK: INCHIKEY IVUXTESCPZUGJC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004155; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109984.txt b/BAFG/MSBNK-BAFG-CSL231109984.txt index 8db2a2888b7..3f880d824b5 100644 --- a/BAFG/MSBNK-BAFG-CSL231109984.txt +++ b/BAFG/MSBNK-BAFG-CSL231109984.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C(=O)Nc1ccc(Oc2ccc(Cl)cc2)cc1 CH$IUPAC: InChI=1S/C15H15ClN2O2/c1-18(2)15(19)17-12-5-9-14(10-6-12)20-13-7-3-11(16)4-8-13/h3-10H,1-2H3,(H,17,19) CH$LINK: CAS 1982-47-4 CH$LINK: INCHIKEY IVUXTESCPZUGJC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004155; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109985.txt b/BAFG/MSBNK-BAFG-CSL231109985.txt index 691eaf3b54a..a6d579e40b6 100644 --- a/BAFG/MSBNK-BAFG-CSL231109985.txt +++ b/BAFG/MSBNK-BAFG-CSL231109985.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C(=O)Nc1ccc(Oc2ccc(Cl)cc2)cc1 CH$IUPAC: InChI=1S/C15H15ClN2O2/c1-18(2)15(19)17-12-5-9-14(10-6-12)20-13-7-3-11(16)4-8-13/h3-10H,1-2H3,(H,17,19) CH$LINK: CAS 1982-47-4 CH$LINK: INCHIKEY IVUXTESCPZUGJC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004155; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109986.txt b/BAFG/MSBNK-BAFG-CSL231109986.txt index 4b2a9245213..29ddb79c992 100644 --- a/BAFG/MSBNK-BAFG-CSL231109986.txt +++ b/BAFG/MSBNK-BAFG-CSL231109986.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C(=O)Nc1ccc(Oc2ccc(Cl)cc2)cc1 CH$IUPAC: InChI=1S/C15H15ClN2O2/c1-18(2)15(19)17-12-5-9-14(10-6-12)20-13-7-3-11(16)4-8-13/h3-10H,1-2H3,(H,17,19) CH$LINK: CAS 1982-47-4 CH$LINK: INCHIKEY IVUXTESCPZUGJC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004155; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109987.txt b/BAFG/MSBNK-BAFG-CSL231109987.txt index 954d5361cc6..470a5827f7b 100644 --- a/BAFG/MSBNK-BAFG-CSL231109987.txt +++ b/BAFG/MSBNK-BAFG-CSL231109987.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cn(cn1)c2cc(NC(=O)c3ccc(C)c(Nc4nccc(n4)c5cccnc5)c3)cc(c2)C(F)(F)F CH$IUPAC: InChI=1S/C28H22F3N7O/c1-17-5-6-19(10-25(17)37-27-33-9-7-24(36-27)20-4-3-8-32-14-20)26(39)35-22-11-21(28(29,30)31)12-23(13-22)38-15-18(2)34-16-38/h3-16H,1-2H3,(H,35,39)(H,33,36,37) CH$LINK: CAS 641571-10-0 CH$LINK: INCHIKEY HHZIURLSWUIHRB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109988.txt b/BAFG/MSBNK-BAFG-CSL231109988.txt index ada3ccb89b9..96d460a800b 100644 --- a/BAFG/MSBNK-BAFG-CSL231109988.txt +++ b/BAFG/MSBNK-BAFG-CSL231109988.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cn(cn1)c2cc(NC(=O)c3ccc(C)c(Nc4nccc(n4)c5cccnc5)c3)cc(c2)C(F)(F)F CH$IUPAC: InChI=1S/C28H22F3N7O/c1-17-5-6-19(10-25(17)37-27-33-9-7-24(36-27)20-4-3-8-32-14-20)26(39)35-22-11-21(28(29,30)31)12-23(13-22)38-15-18(2)34-16-38/h3-16H,1-2H3,(H,35,39)(H,33,36,37) CH$LINK: CAS 641571-10-0 CH$LINK: INCHIKEY HHZIURLSWUIHRB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109989.txt b/BAFG/MSBNK-BAFG-CSL231109989.txt index 6dac58f6b3e..1921c9a9c27 100644 --- a/BAFG/MSBNK-BAFG-CSL231109989.txt +++ b/BAFG/MSBNK-BAFG-CSL231109989.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cn(cn1)c2cc(NC(=O)c3ccc(C)c(Nc4nccc(n4)c5cccnc5)c3)cc(c2)C(F)(F)F CH$IUPAC: InChI=1S/C28H22F3N7O/c1-17-5-6-19(10-25(17)37-27-33-9-7-24(36-27)20-4-3-8-32-14-20)26(39)35-22-11-21(28(29,30)31)12-23(13-22)38-15-18(2)34-16-38/h3-16H,1-2H3,(H,35,39)(H,33,36,37) CH$LINK: CAS 641571-10-0 CH$LINK: INCHIKEY HHZIURLSWUIHRB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23110999.txt b/BAFG/MSBNK-BAFG-CSL23110999.txt index 4834c20fa6d..af0f8942921 100644 --- a/BAFG/MSBNK-BAFG-CSL23110999.txt +++ b/BAFG/MSBNK-BAFG-CSL23110999.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCC[N+](C)(C)Cc1ccccc1 CH$IUPAC: InChI=1S/C17H30N/c1-4-5-6-7-8-12-15-18(2,3)16-17-13-10-9-11-14-17/h9-11,13-14H,4-8,12,15-16H2,1-3H3/q+1 CH$LINK: CAS 46917-11-7 CH$LINK: INCHIKEY SHFLYPPECXRCFO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109990.txt b/BAFG/MSBNK-BAFG-CSL231109990.txt index 52105a42b00..cb2e09171d9 100644 --- a/BAFG/MSBNK-BAFG-CSL231109990.txt +++ b/BAFG/MSBNK-BAFG-CSL231109990.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cn(cn1)c2cc(NC(=O)c3ccc(C)c(Nc4nccc(n4)c5cccnc5)c3)cc(c2)C(F)(F)F CH$IUPAC: InChI=1S/C28H22F3N7O/c1-17-5-6-19(10-25(17)37-27-33-9-7-24(36-27)20-4-3-8-32-14-20)26(39)35-22-11-21(28(29,30)31)12-23(13-22)38-15-18(2)34-16-38/h3-16H,1-2H3,(H,35,39)(H,33,36,37) CH$LINK: CAS 641571-10-0 CH$LINK: INCHIKEY HHZIURLSWUIHRB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109991.txt b/BAFG/MSBNK-BAFG-CSL231109991.txt index df48ae2778f..b67d3e8f9b8 100644 --- a/BAFG/MSBNK-BAFG-CSL231109991.txt +++ b/BAFG/MSBNK-BAFG-CSL231109991.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cn(cn1)c2cc(NC(=O)c3ccc(C)c(Nc4nccc(n4)c5cccnc5)c3)cc(c2)C(F)(F)F CH$IUPAC: InChI=1S/C28H22F3N7O/c1-17-5-6-19(10-25(17)37-27-33-9-7-24(36-27)20-4-3-8-32-14-20)26(39)35-22-11-21(28(29,30)31)12-23(13-22)38-15-18(2)34-16-38/h3-16H,1-2H3,(H,35,39)(H,33,36,37) CH$LINK: CAS 641571-10-0 CH$LINK: INCHIKEY HHZIURLSWUIHRB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109992.txt b/BAFG/MSBNK-BAFG-CSL231109992.txt index 874570533a7..992fbb8cac8 100644 --- a/BAFG/MSBNK-BAFG-CSL231109992.txt +++ b/BAFG/MSBNK-BAFG-CSL231109992.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cn(cn1)c2cc(NC(=O)c3ccc(C)c(Nc4nccc(n4)c5cccnc5)c3)cc(c2)C(F)(F)F CH$IUPAC: InChI=1S/C28H22F3N7O/c1-17-5-6-19(10-25(17)37-27-33-9-7-24(36-27)20-4-3-8-32-14-20)26(39)35-22-11-21(28(29,30)31)12-23(13-22)38-15-18(2)34-16-38/h3-16H,1-2H3,(H,35,39)(H,33,36,37) CH$LINK: CAS 641571-10-0 CH$LINK: INCHIKEY HHZIURLSWUIHRB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109993.txt b/BAFG/MSBNK-BAFG-CSL231109993.txt index e50e8a883f4..03c3ed4da2e 100644 --- a/BAFG/MSBNK-BAFG-CSL231109993.txt +++ b/BAFG/MSBNK-BAFG-CSL231109993.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cn(cn1)c2cc(NC(=O)c3ccc(C)c(Nc4nccc(n4)c5cccnc5)c3)cc(c2)C(F)(F)F CH$IUPAC: InChI=1S/C28H22F3N7O/c1-17-5-6-19(10-25(17)37-27-33-9-7-24(36-27)20-4-3-8-32-14-20)26(39)35-22-11-21(28(29,30)31)12-23(13-22)38-15-18(2)34-16-38/h3-16H,1-2H3,(H,35,39)(H,33,36,37) CH$LINK: CAS 641571-10-0 CH$LINK: INCHIKEY HHZIURLSWUIHRB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109994.txt b/BAFG/MSBNK-BAFG-CSL231109994.txt index 807ffa13042..e37c7d97c2e 100644 --- a/BAFG/MSBNK-BAFG-CSL231109994.txt +++ b/BAFG/MSBNK-BAFG-CSL231109994.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cn(cn1)c2cc(NC(=O)c3ccc(C)c(Nc4nccc(n4)c5cccnc5)c3)cc(c2)C(F)(F)F CH$IUPAC: InChI=1S/C28H22F3N7O/c1-17-5-6-19(10-25(17)37-27-33-9-7-24(36-27)20-4-3-8-32-14-20)26(39)35-22-11-21(28(29,30)31)12-23(13-22)38-15-18(2)34-16-38/h3-16H,1-2H3,(H,35,39)(H,33,36,37) CH$LINK: CAS 641571-10-0 CH$LINK: INCHIKEY HHZIURLSWUIHRB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109995.txt b/BAFG/MSBNK-BAFG-CSL231109995.txt index 6a6f61fe698..5e714cc3263 100644 --- a/BAFG/MSBNK-BAFG-CSL231109995.txt +++ b/BAFG/MSBNK-BAFG-CSL231109995.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cn(cn1)c2cc(NC(=O)c3ccc(C)c(Nc4nccc(n4)c5cccnc5)c3)cc(c2)C(F)(F)F CH$IUPAC: InChI=1S/C28H22F3N7O/c1-17-5-6-19(10-25(17)37-27-33-9-7-24(36-27)20-4-3-8-32-14-20)26(39)35-22-11-21(28(29,30)31)12-23(13-22)38-15-18(2)34-16-38/h3-16H,1-2H3,(H,35,39)(H,33,36,37) CH$LINK: CAS 641571-10-0 CH$LINK: INCHIKEY HHZIURLSWUIHRB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109996.txt b/BAFG/MSBNK-BAFG-CSL231109996.txt index 6398b857ce4..9bf8eb0221c 100644 --- a/BAFG/MSBNK-BAFG-CSL231109996.txt +++ b/BAFG/MSBNK-BAFG-CSL231109996.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cn(cn1)c2cc(NC(=O)c3ccc(C)c(Nc4nccc(n4)c5cccnc5)c3)cc(c2)C(F)(F)F CH$IUPAC: InChI=1S/C28H22F3N7O/c1-17-5-6-19(10-25(17)37-27-33-9-7-24(36-27)20-4-3-8-32-14-20)26(39)35-22-11-21(28(29,30)31)12-23(13-22)38-15-18(2)34-16-38/h3-16H,1-2H3,(H,35,39)(H,33,36,37) CH$LINK: CAS 641571-10-0 CH$LINK: INCHIKEY HHZIURLSWUIHRB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109997.txt b/BAFG/MSBNK-BAFG-CSL231109997.txt index 8542a29161e..3021dbd2f78 100644 --- a/BAFG/MSBNK-BAFG-CSL231109997.txt +++ b/BAFG/MSBNK-BAFG-CSL231109997.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cn(cn1)c2cc(NC(=O)c3ccc(C)c(Nc4nccc(n4)c5cccnc5)c3)cc(c2)C(F)(F)F CH$IUPAC: InChI=1S/C28H22F3N7O/c1-17-5-6-19(10-25(17)37-27-33-9-7-24(36-27)20-4-3-8-32-14-20)26(39)35-22-11-21(28(29,30)31)12-23(13-22)38-15-18(2)34-16-38/h3-16H,1-2H3,(H,35,39)(H,33,36,37) CH$LINK: CAS 641571-10-0 CH$LINK: INCHIKEY HHZIURLSWUIHRB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109998.txt b/BAFG/MSBNK-BAFG-CSL231109998.txt index dbc502d67f1..98287a02b8e 100644 --- a/BAFG/MSBNK-BAFG-CSL231109998.txt +++ b/BAFG/MSBNK-BAFG-CSL231109998.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cn(cn1)c2cc(NC(=O)c3ccc(C)c(Nc4nccc(n4)c5cccnc5)c3)cc(c2)C(F)(F)F CH$IUPAC: InChI=1S/C28H22F3N7O/c1-17-5-6-19(10-25(17)37-27-33-9-7-24(36-27)20-4-3-8-32-14-20)26(39)35-22-11-21(28(29,30)31)12-23(13-22)38-15-18(2)34-16-38/h3-16H,1-2H3,(H,35,39)(H,33,36,37) CH$LINK: CAS 641571-10-0 CH$LINK: INCHIKEY HHZIURLSWUIHRB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL231109999.txt b/BAFG/MSBNK-BAFG-CSL231109999.txt index 7aa93f2e76e..3332740c3a7 100644 --- a/BAFG/MSBNK-BAFG-CSL231109999.txt +++ b/BAFG/MSBNK-BAFG-CSL231109999.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cn(cn1)c2cc(NC(=O)c3ccc(C)c(Nc4nccc(n4)c5cccnc5)c3)cc(c2)C(F)(F)F CH$IUPAC: InChI=1S/C28H22F3N7O/c1-17-5-6-19(10-25(17)37-27-33-9-7-24(36-27)20-4-3-8-32-14-20)26(39)35-22-11-21(28(29,30)31)12-23(13-22)38-15-18(2)34-16-38/h3-16H,1-2H3,(H,35,39)(H,33,36,37) CH$LINK: CAS 641571-10-0 CH$LINK: INCHIKEY HHZIURLSWUIHRB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010000.txt b/BAFG/MSBNK-BAFG-CSL23111010000.txt index bb00e1f7be1..81a4a3fc410 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010000.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010000.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1C2C(C3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O CH$IUPAC: InChI=1S/C22H24N2O8/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29/h4-7,10,14-15,17,25-27,30,32H,1-3H3,(H2,23,31) CH$LINK: CAS 564-25-0 CH$LINK: INCHIKEY SGKRLCUYIXIAHR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000181; Organic compounds; Phenylpropanoids and polyketides; Tetracyclines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010001.txt b/BAFG/MSBNK-BAFG-CSL23111010001.txt index b22d5117415..23e24d824db 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010001.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010001.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1C2C(C3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O CH$IUPAC: InChI=1S/C22H24N2O8/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29/h4-7,10,14-15,17,25-27,30,32H,1-3H3,(H2,23,31) CH$LINK: CAS 564-25-0 CH$LINK: INCHIKEY SGKRLCUYIXIAHR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000181; Organic compounds; Phenylpropanoids and polyketides; Tetracyclines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010002.txt b/BAFG/MSBNK-BAFG-CSL23111010002.txt index de9186bce03..e2a5be87a64 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010002.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010002.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1C2C(C3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O CH$IUPAC: InChI=1S/C22H24N2O8/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29/h4-7,10,14-15,17,25-27,30,32H,1-3H3,(H2,23,31) CH$LINK: CAS 564-25-0 CH$LINK: INCHIKEY SGKRLCUYIXIAHR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000181; Organic compounds; Phenylpropanoids and polyketides; Tetracyclines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010003.txt b/BAFG/MSBNK-BAFG-CSL23111010003.txt index 7186a4e4207..764aab756f7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010003.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010003.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1C2C(C3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O CH$IUPAC: InChI=1S/C22H24N2O8/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29/h4-7,10,14-15,17,25-27,30,32H,1-3H3,(H2,23,31) CH$LINK: CAS 564-25-0 CH$LINK: INCHIKEY SGKRLCUYIXIAHR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000181; Organic compounds; Phenylpropanoids and polyketides; Tetracyclines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010004.txt b/BAFG/MSBNK-BAFG-CSL23111010004.txt index b047af50065..f7e1ebe5605 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010004.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010004.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1C2C(C3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O CH$IUPAC: InChI=1S/C22H24N2O8/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29/h4-7,10,14-15,17,25-27,30,32H,1-3H3,(H2,23,31) CH$LINK: CAS 564-25-0 CH$LINK: INCHIKEY SGKRLCUYIXIAHR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000181; Organic compounds; Phenylpropanoids and polyketides; Tetracyclines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010005.txt b/BAFG/MSBNK-BAFG-CSL23111010005.txt index 1e1732698b3..cd77de63e2d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010005.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010005.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1C2C(C3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O CH$IUPAC: InChI=1S/C22H24N2O8/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29/h4-7,10,14-15,17,25-27,30,32H,1-3H3,(H2,23,31) CH$LINK: CAS 564-25-0 CH$LINK: INCHIKEY SGKRLCUYIXIAHR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000181; Organic compounds; Phenylpropanoids and polyketides; Tetracyclines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010006.txt b/BAFG/MSBNK-BAFG-CSL23111010006.txt index 3f9cbcbc89f..ffda5d2328a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010006.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010006.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1C2C(C3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O CH$IUPAC: InChI=1S/C22H24N2O8/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29/h4-7,10,14-15,17,25-27,30,32H,1-3H3,(H2,23,31) CH$LINK: CAS 564-25-0 CH$LINK: INCHIKEY SGKRLCUYIXIAHR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000181; Organic compounds; Phenylpropanoids and polyketides; Tetracyclines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010007.txt b/BAFG/MSBNK-BAFG-CSL23111010007.txt index 7ed6e1d6928..a78260568f6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010007.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010007.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1C2C(C3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O CH$IUPAC: InChI=1S/C22H24N2O8/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29/h4-7,10,14-15,17,25-27,30,32H,1-3H3,(H2,23,31) CH$LINK: CAS 564-25-0 CH$LINK: INCHIKEY SGKRLCUYIXIAHR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000181; Organic compounds; Phenylpropanoids and polyketides; Tetracyclines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010008.txt b/BAFG/MSBNK-BAFG-CSL23111010008.txt index 26e0299a6d2..3d0553cdcdd 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010008.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010008.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1C2C(C3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O CH$IUPAC: InChI=1S/C22H24N2O8/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29/h4-7,10,14-15,17,25-27,30,32H,1-3H3,(H2,23,31) CH$LINK: CAS 564-25-0 CH$LINK: INCHIKEY SGKRLCUYIXIAHR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000181; Organic compounds; Phenylpropanoids and polyketides; Tetracyclines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010009.txt b/BAFG/MSBNK-BAFG-CSL23111010009.txt index bc4af8b1d01..240b3775a5f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010009.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010009.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1C2C(C3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O CH$IUPAC: InChI=1S/C22H24N2O8/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29/h4-7,10,14-15,17,25-27,30,32H,1-3H3,(H2,23,31) CH$LINK: CAS 564-25-0 CH$LINK: INCHIKEY SGKRLCUYIXIAHR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000181; Organic compounds; Phenylpropanoids and polyketides; Tetracyclines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010010.txt b/BAFG/MSBNK-BAFG-CSL23111010010.txt index 59a7bc1cecb..871e8896457 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010010.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010010.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1C2C(C3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O CH$IUPAC: InChI=1S/C22H24N2O8/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29/h4-7,10,14-15,17,25-27,30,32H,1-3H3,(H2,23,31) CH$LINK: CAS 564-25-0 CH$LINK: INCHIKEY SGKRLCUYIXIAHR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000181; Organic compounds; Phenylpropanoids and polyketides; Tetracyclines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010011.txt b/BAFG/MSBNK-BAFG-CSL23111010011.txt index 2dd9abde34c..397539db739 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010011.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010011.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1C2C(C3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O CH$IUPAC: InChI=1S/C22H24N2O8/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29/h4-7,10,14-15,17,25-27,30,32H,1-3H3,(H2,23,31) CH$LINK: CAS 564-25-0 CH$LINK: INCHIKEY SGKRLCUYIXIAHR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000181; Organic compounds; Phenylpropanoids and polyketides; Tetracyclines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010012.txt b/BAFG/MSBNK-BAFG-CSL23111010012.txt index 4be414c8f72..0def0916d34 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010012.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010012.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1C2C(C3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O CH$IUPAC: InChI=1S/C22H24N2O8/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29/h4-7,10,14-15,17,25-27,30,32H,1-3H3,(H2,23,31) CH$LINK: CAS 564-25-0 CH$LINK: INCHIKEY SGKRLCUYIXIAHR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000181; Organic compounds; Phenylpropanoids and polyketides; Tetracyclines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010013.txt b/BAFG/MSBNK-BAFG-CSL23111010013.txt index c427eaeb085..f9ffc6418f1 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010013.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010013.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC1CC(N(C1)C)C(=O)NC(C2C(C(C(C(O2)SC)O)O)O)C(C)Cl CH$IUPAC: InChI=1S/C18H33ClN2O5S/c1-5-6-10-7-11(21(3)8-10)17(25)20-12(9(2)19)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,22-24H,5-8H2,1-4H3,(H,20,25) CH$LINK: CAS 18323-44-9 CH$LINK: INCHIKEY KDLRVYVGXIQJDK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010014.txt b/BAFG/MSBNK-BAFG-CSL23111010014.txt index cdd6f619bd8..c9edef666dc 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010014.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010014.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC1CC(N(C1)C)C(=O)NC(C2C(C(C(C(O2)SC)O)O)O)C(C)Cl CH$IUPAC: InChI=1S/C18H33ClN2O5S/c1-5-6-10-7-11(21(3)8-10)17(25)20-12(9(2)19)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,22-24H,5-8H2,1-4H3,(H,20,25) CH$LINK: CAS 18323-44-9 CH$LINK: INCHIKEY KDLRVYVGXIQJDK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010015.txt b/BAFG/MSBNK-BAFG-CSL23111010015.txt index a653a88b55e..4c30e2fb485 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010015.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010015.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC1CC(N(C1)C)C(=O)NC(C2C(C(C(C(O2)SC)O)O)O)C(C)Cl CH$IUPAC: InChI=1S/C18H33ClN2O5S/c1-5-6-10-7-11(21(3)8-10)17(25)20-12(9(2)19)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,22-24H,5-8H2,1-4H3,(H,20,25) CH$LINK: CAS 18323-44-9 CH$LINK: INCHIKEY KDLRVYVGXIQJDK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010016.txt b/BAFG/MSBNK-BAFG-CSL23111010016.txt index 1b3cb460261..4d469e6f1f7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010016.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010016.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC1CC(N(C1)C)C(=O)NC(C2C(C(C(C(O2)SC)O)O)O)C(C)Cl CH$IUPAC: InChI=1S/C18H33ClN2O5S/c1-5-6-10-7-11(21(3)8-10)17(25)20-12(9(2)19)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,22-24H,5-8H2,1-4H3,(H,20,25) CH$LINK: CAS 18323-44-9 CH$LINK: INCHIKEY KDLRVYVGXIQJDK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010017.txt b/BAFG/MSBNK-BAFG-CSL23111010017.txt index 25864a555ca..c82b1ff2751 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010017.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010017.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC1CC(N(C1)C)C(=O)NC(C2C(C(C(C(O2)SC)O)O)O)C(C)Cl CH$IUPAC: InChI=1S/C18H33ClN2O5S/c1-5-6-10-7-11(21(3)8-10)17(25)20-12(9(2)19)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,22-24H,5-8H2,1-4H3,(H,20,25) CH$LINK: CAS 18323-44-9 CH$LINK: INCHIKEY KDLRVYVGXIQJDK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010018.txt b/BAFG/MSBNK-BAFG-CSL23111010018.txt index 8132a667c15..178ad399ec9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010018.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010018.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC1CC(N(C1)C)C(=O)NC(C2C(C(C(C(O2)SC)O)O)O)C(C)Cl CH$IUPAC: InChI=1S/C18H33ClN2O5S/c1-5-6-10-7-11(21(3)8-10)17(25)20-12(9(2)19)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,22-24H,5-8H2,1-4H3,(H,20,25) CH$LINK: CAS 18323-44-9 CH$LINK: INCHIKEY KDLRVYVGXIQJDK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010019.txt b/BAFG/MSBNK-BAFG-CSL23111010019.txt index a26c324d6c8..e4c552e3c55 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010019.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010019.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC1CC(N(C1)C)C(=O)NC(C2C(C(C(C(O2)SC)O)O)O)C(C)Cl CH$IUPAC: InChI=1S/C18H33ClN2O5S/c1-5-6-10-7-11(21(3)8-10)17(25)20-12(9(2)19)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,22-24H,5-8H2,1-4H3,(H,20,25) CH$LINK: CAS 18323-44-9 CH$LINK: INCHIKEY KDLRVYVGXIQJDK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010020.txt b/BAFG/MSBNK-BAFG-CSL23111010020.txt index 5d98ee43235..76330a7b4e3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010020.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010020.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC1CC(N(C1)C)C(=O)NC(C2C(C(C(C(O2)SC)O)O)O)C(C)Cl CH$IUPAC: InChI=1S/C18H33ClN2O5S/c1-5-6-10-7-11(21(3)8-10)17(25)20-12(9(2)19)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,22-24H,5-8H2,1-4H3,(H,20,25) CH$LINK: CAS 18323-44-9 CH$LINK: INCHIKEY KDLRVYVGXIQJDK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010021.txt b/BAFG/MSBNK-BAFG-CSL23111010021.txt index fdf24218d78..bcade3ab5b7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010021.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010021.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC1CC(N(C1)C)C(=O)NC(C2C(C(C(C(O2)SC)O)O)O)C(C)Cl CH$IUPAC: InChI=1S/C18H33ClN2O5S/c1-5-6-10-7-11(21(3)8-10)17(25)20-12(9(2)19)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,22-24H,5-8H2,1-4H3,(H,20,25) CH$LINK: CAS 18323-44-9 CH$LINK: INCHIKEY KDLRVYVGXIQJDK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010022.txt b/BAFG/MSBNK-BAFG-CSL23111010022.txt index 5fa3b43d8b4..767108de0e3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010022.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010022.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC1CC(N(C1)C)C(=O)NC(C2C(C(C(C(O2)SC)O)O)O)C(C)Cl CH$IUPAC: InChI=1S/C18H33ClN2O5S/c1-5-6-10-7-11(21(3)8-10)17(25)20-12(9(2)19)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,22-24H,5-8H2,1-4H3,(H,20,25) CH$LINK: CAS 18323-44-9 CH$LINK: INCHIKEY KDLRVYVGXIQJDK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010023.txt b/BAFG/MSBNK-BAFG-CSL23111010023.txt index 6e9aac877e0..7ddc232299b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010023.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010023.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC1CC(N(C1)C)C(=O)NC(C2C(C(C(C(O2)SC)O)O)O)C(C)Cl CH$IUPAC: InChI=1S/C18H33ClN2O5S/c1-5-6-10-7-11(21(3)8-10)17(25)20-12(9(2)19)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,22-24H,5-8H2,1-4H3,(H,20,25) CH$LINK: CAS 18323-44-9 CH$LINK: INCHIKEY KDLRVYVGXIQJDK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010024.txt b/BAFG/MSBNK-BAFG-CSL23111010024.txt index 8d9760d12d6..f82baed1311 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010024.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010024.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC1CC(N(C1)C)C(=O)NC(C2C(C(C(C(O2)SC)O)O)O)C(C)Cl CH$IUPAC: InChI=1S/C18H33ClN2O5S/c1-5-6-10-7-11(21(3)8-10)17(25)20-12(9(2)19)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,22-24H,5-8H2,1-4H3,(H,20,25) CH$LINK: CAS 18323-44-9 CH$LINK: INCHIKEY KDLRVYVGXIQJDK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010025.txt b/BAFG/MSBNK-BAFG-CSL23111010025.txt index d1dec0aef09..da6f252b3fd 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010025.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010025.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC1CC(N(C1)C)C(=O)NC(C2C(C(C(C(O2)SC)O)O)O)C(C)Cl CH$IUPAC: InChI=1S/C18H33ClN2O5S/c1-5-6-10-7-11(21(3)8-10)17(25)20-12(9(2)19)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,22-24H,5-8H2,1-4H3,(H,20,25) CH$LINK: CAS 18323-44-9 CH$LINK: INCHIKEY KDLRVYVGXIQJDK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010026.txt b/BAFG/MSBNK-BAFG-CSL23111010026.txt index eab00b1feb7..1ae87b14f2e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010026.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010026.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC1CC(N(C1)C)C(=O)NC(C2C(C(C(C(O2)SC)O)O)O)C(C)Cl CH$IUPAC: InChI=1S/C18H33ClN2O5S/c1-5-6-10-7-11(21(3)8-10)17(25)20-12(9(2)19)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,22-24H,5-8H2,1-4H3,(H,20,25) CH$LINK: CAS 18323-44-9 CH$LINK: INCHIKEY KDLRVYVGXIQJDK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010027.txt b/BAFG/MSBNK-BAFG-CSL23111010027.txt index 0323b7d68bf..946b2d1930e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010027.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010027.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC1CC(N(C1)C)C(=O)NC(C2C(C(C(C(O2)SC)O)O)O)C(C)Cl CH$IUPAC: InChI=1S/C18H33ClN2O5S/c1-5-6-10-7-11(21(3)8-10)17(25)20-12(9(2)19)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,22-24H,5-8H2,1-4H3,(H,20,25) CH$LINK: CAS 18323-44-9 CH$LINK: INCHIKEY KDLRVYVGXIQJDK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010028.txt b/BAFG/MSBNK-BAFG-CSL23111010028.txt index 737571b33bc..3caf26e55ba 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010028.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010028.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC1CC(N(C1)C)C(=O)NC(C2C(C(C(C(O2)SC)O)O)O)C(C)Cl CH$IUPAC: InChI=1S/C18H33ClN2O5S/c1-5-6-10-7-11(21(3)8-10)17(25)20-12(9(2)19)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,22-24H,5-8H2,1-4H3,(H,20,25) CH$LINK: CAS 18323-44-9 CH$LINK: INCHIKEY KDLRVYVGXIQJDK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010045.txt b/BAFG/MSBNK-BAFG-CSL23111010045.txt index ba7e41d6951..f9cd69f82fd 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010045.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010045.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(C)(C)C(=O)OC1CC(C=C2C1C(C(C=C2)C)CCC3CC(CC(=O)O3)O)CO CH$IUPAC: InChI=1S/C25H38O6/c1-5-25(3,4)24(29)31-21-11-16(14-26)10-17-7-6-15(2)20(23(17)21)9-8-19-12-18(27)13-22(28)30-19/h6-7,10,15-16,18-21,23,26-27H,5,8-9,11-14H2,1-4H3 CH$LINK: CAS 128241-03-2 CH$LINK: INCHIKEY ATPFRGQBOVFFQM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001244; Organic compounds; Organoheterocyclic compounds; Lactones; Delta valerolactones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010046.txt b/BAFG/MSBNK-BAFG-CSL23111010046.txt index 45d75bab692..20f96a01f48 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010046.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010046.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(C)(C)C(=O)OC1CC(C=C2C1C(C(C=C2)C)CCC3CC(CC(=O)O3)O)CO CH$IUPAC: InChI=1S/C25H38O6/c1-5-25(3,4)24(29)31-21-11-16(14-26)10-17-7-6-15(2)20(23(17)21)9-8-19-12-18(27)13-22(28)30-19/h6-7,10,15-16,18-21,23,26-27H,5,8-9,11-14H2,1-4H3 CH$LINK: CAS 128241-03-2 CH$LINK: INCHIKEY ATPFRGQBOVFFQM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001244; Organic compounds; Organoheterocyclic compounds; Lactones; Delta valerolactones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010047.txt b/BAFG/MSBNK-BAFG-CSL23111010047.txt index 9ed8f6f83fc..641ec20ace3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010047.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010047.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(C)(C)C(=O)OC1CC(C=C2C1C(C(C=C2)C)CCC3CC(CC(=O)O3)O)CO CH$IUPAC: InChI=1S/C25H38O6/c1-5-25(3,4)24(29)31-21-11-16(14-26)10-17-7-6-15(2)20(23(17)21)9-8-19-12-18(27)13-22(28)30-19/h6-7,10,15-16,18-21,23,26-27H,5,8-9,11-14H2,1-4H3 CH$LINK: CAS 128241-03-2 CH$LINK: INCHIKEY ATPFRGQBOVFFQM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001244; Organic compounds; Organoheterocyclic compounds; Lactones; Delta valerolactones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010048.txt b/BAFG/MSBNK-BAFG-CSL23111010048.txt index b3d1d65b6ab..d030b7fd929 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010048.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010048.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(C)(C)C(=O)OC1CC(C=C2C1C(C(C=C2)C)CCC3CC(CC(=O)O3)O)CO CH$IUPAC: InChI=1S/C25H38O6/c1-5-25(3,4)24(29)31-21-11-16(14-26)10-17-7-6-15(2)20(23(17)21)9-8-19-12-18(27)13-22(28)30-19/h6-7,10,15-16,18-21,23,26-27H,5,8-9,11-14H2,1-4H3 CH$LINK: CAS 128241-03-2 CH$LINK: INCHIKEY ATPFRGQBOVFFQM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001244; Organic compounds; Organoheterocyclic compounds; Lactones; Delta valerolactones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010049.txt b/BAFG/MSBNK-BAFG-CSL23111010049.txt index 1300fd1b64d..a0da85b31b0 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010049.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010049.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(C)(C)C(=O)OC1CC(C=C2C1C(C(C=C2)C)CCC3CC(CC(=O)O3)O)CO CH$IUPAC: InChI=1S/C25H38O6/c1-5-25(3,4)24(29)31-21-11-16(14-26)10-17-7-6-15(2)20(23(17)21)9-8-19-12-18(27)13-22(28)30-19/h6-7,10,15-16,18-21,23,26-27H,5,8-9,11-14H2,1-4H3 CH$LINK: CAS 128241-03-2 CH$LINK: INCHIKEY ATPFRGQBOVFFQM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001244; Organic compounds; Organoheterocyclic compounds; Lactones; Delta valerolactones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010050.txt b/BAFG/MSBNK-BAFG-CSL23111010050.txt index 305cc558ad0..be805344964 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010050.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010050.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(C)(C)C(=O)OC1CC(C=C2C1C(C(C=C2)C)CCC3CC(CC(=O)O3)O)CO CH$IUPAC: InChI=1S/C25H38O6/c1-5-25(3,4)24(29)31-21-11-16(14-26)10-17-7-6-15(2)20(23(17)21)9-8-19-12-18(27)13-22(28)30-19/h6-7,10,15-16,18-21,23,26-27H,5,8-9,11-14H2,1-4H3 CH$LINK: CAS 128241-03-2 CH$LINK: INCHIKEY ATPFRGQBOVFFQM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001244; Organic compounds; Organoheterocyclic compounds; Lactones; Delta valerolactones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010051.txt b/BAFG/MSBNK-BAFG-CSL23111010051.txt index 9557b18aa27..219c2f071f0 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010051.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010051.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(C)(C)C(=O)OC1CC(C=C2C1C(C(C=C2)C)CCC3CC(CC(=O)O3)O)CO CH$IUPAC: InChI=1S/C25H38O6/c1-5-25(3,4)24(29)31-21-11-16(14-26)10-17-7-6-15(2)20(23(17)21)9-8-19-12-18(27)13-22(28)30-19/h6-7,10,15-16,18-21,23,26-27H,5,8-9,11-14H2,1-4H3 CH$LINK: CAS 128241-03-2 CH$LINK: INCHIKEY ATPFRGQBOVFFQM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001244; Organic compounds; Organoheterocyclic compounds; Lactones; Delta valerolactones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010052.txt b/BAFG/MSBNK-BAFG-CSL23111010052.txt index 8bcc94a2f1f..60cbcb2edc0 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010052.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010052.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(C)(C)C(=O)OC1CC(C=C2C1C(C(C=C2)C)CCC3CC(CC(=O)O3)O)CO CH$IUPAC: InChI=1S/C25H38O6/c1-5-25(3,4)24(29)31-21-11-16(14-26)10-17-7-6-15(2)20(23(17)21)9-8-19-12-18(27)13-22(28)30-19/h6-7,10,15-16,18-21,23,26-27H,5,8-9,11-14H2,1-4H3 CH$LINK: CAS 128241-03-2 CH$LINK: INCHIKEY ATPFRGQBOVFFQM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001244; Organic compounds; Organoheterocyclic compounds; Lactones; Delta valerolactones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010053.txt b/BAFG/MSBNK-BAFG-CSL23111010053.txt index 47c33a5ea0a..7ddefd0aa9a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010053.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010053.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(C)(C)C(=O)OC1CC(C=C2C1C(C(C=C2)C)CCC3CC(CC(=O)O3)O)CO CH$IUPAC: InChI=1S/C25H38O6/c1-5-25(3,4)24(29)31-21-11-16(14-26)10-17-7-6-15(2)20(23(17)21)9-8-19-12-18(27)13-22(28)30-19/h6-7,10,15-16,18-21,23,26-27H,5,8-9,11-14H2,1-4H3 CH$LINK: CAS 128241-03-2 CH$LINK: INCHIKEY ATPFRGQBOVFFQM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001244; Organic compounds; Organoheterocyclic compounds; Lactones; Delta valerolactones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010054.txt b/BAFG/MSBNK-BAFG-CSL23111010054.txt index 8815326b362..51cd213ca0b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010054.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010054.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(C)(C)C(=O)OC1CC(C=C2C1C(C(C=C2)C)CCC3CC(CC(=O)O3)O)CO CH$IUPAC: InChI=1S/C25H38O6/c1-5-25(3,4)24(29)31-21-11-16(14-26)10-17-7-6-15(2)20(23(17)21)9-8-19-12-18(27)13-22(28)30-19/h6-7,10,15-16,18-21,23,26-27H,5,8-9,11-14H2,1-4H3 CH$LINK: CAS 128241-03-2 CH$LINK: INCHIKEY ATPFRGQBOVFFQM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001244; Organic compounds; Organoheterocyclic compounds; Lactones; Delta valerolactones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010055.txt b/BAFG/MSBNK-BAFG-CSL23111010055.txt index 5fe1e5b31da..300eb34e21a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010055.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010055.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(C)(C)C(=O)OC1CC(C=C2C1C(C(C=C2)C)CCC3CC(CC(=O)O3)O)CO CH$IUPAC: InChI=1S/C25H38O6/c1-5-25(3,4)24(29)31-21-11-16(14-26)10-17-7-6-15(2)20(23(17)21)9-8-19-12-18(27)13-22(28)30-19/h6-7,10,15-16,18-21,23,26-27H,5,8-9,11-14H2,1-4H3 CH$LINK: CAS 128241-03-2 CH$LINK: INCHIKEY ATPFRGQBOVFFQM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001244; Organic compounds; Organoheterocyclic compounds; Lactones; Delta valerolactones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010056.txt b/BAFG/MSBNK-BAFG-CSL23111010056.txt index d2a0082b06e..5444e283846 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010056.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010056.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(C)(C)C(=O)OC1CC(C=C2C1C(C(C=C2)C)CCC3CC(CC(=O)O3)O)CO CH$IUPAC: InChI=1S/C25H38O6/c1-5-25(3,4)24(29)31-21-11-16(14-26)10-17-7-6-15(2)20(23(17)21)9-8-19-12-18(27)13-22(28)30-19/h6-7,10,15-16,18-21,23,26-27H,5,8-9,11-14H2,1-4H3 CH$LINK: CAS 128241-03-2 CH$LINK: INCHIKEY ATPFRGQBOVFFQM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001244; Organic compounds; Organoheterocyclic compounds; Lactones; Delta valerolactones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010057.txt b/BAFG/MSBNK-BAFG-CSL23111010057.txt index fc664d06553..e879c8ef67d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010057.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010057.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(C)(C)C(=O)OC1CC(C=C2C1C(C(C=C2)C)CCC3CC(CC(=O)O3)O)CO CH$IUPAC: InChI=1S/C25H38O6/c1-5-25(3,4)24(29)31-21-11-16(14-26)10-17-7-6-15(2)20(23(17)21)9-8-19-12-18(27)13-22(28)30-19/h6-7,10,15-16,18-21,23,26-27H,5,8-9,11-14H2,1-4H3 CH$LINK: CAS 128241-03-2 CH$LINK: INCHIKEY ATPFRGQBOVFFQM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001244; Organic compounds; Organoheterocyclic compounds; Lactones; Delta valerolactones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010058.txt b/BAFG/MSBNK-BAFG-CSL23111010058.txt index d220181b186..9c733df158d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010058.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010058.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(C)(C)C(=O)OC1CC(C=C2C1C(C(C=C2)C)CCC3CC(CC(=O)O3)O)CO CH$IUPAC: InChI=1S/C25H38O6/c1-5-25(3,4)24(29)31-21-11-16(14-26)10-17-7-6-15(2)20(23(17)21)9-8-19-12-18(27)13-22(28)30-19/h6-7,10,15-16,18-21,23,26-27H,5,8-9,11-14H2,1-4H3 CH$LINK: CAS 128241-03-2 CH$LINK: INCHIKEY ATPFRGQBOVFFQM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001244; Organic compounds; Organoheterocyclic compounds; Lactones; Delta valerolactones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010059.txt b/BAFG/MSBNK-BAFG-CSL23111010059.txt index 7a23b0ed6e2..effe827c134 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010059.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010059.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(C)(C)C(=O)OC1CC(C=C2C1C(C(C=C2)C)CCC3CC(CC(=O)O3)O)CO CH$IUPAC: InChI=1S/C25H38O6/c1-5-25(3,4)24(29)31-21-11-16(14-26)10-17-7-6-15(2)20(23(17)21)9-8-19-12-18(27)13-22(28)30-19/h6-7,10,15-16,18-21,23,26-27H,5,8-9,11-14H2,1-4H3 CH$LINK: CAS 128241-03-2 CH$LINK: INCHIKEY ATPFRGQBOVFFQM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001244; Organic compounds; Organoheterocyclic compounds; Lactones; Delta valerolactones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010060.txt b/BAFG/MSBNK-BAFG-CSL23111010060.txt index 94693d97c0f..27ab5025c9d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010060.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010060.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(C)(C)C(=O)OC1CC(C=C2C1C(C(C=C2)C)CCC3CC(CC(=O)O3)O)CO CH$IUPAC: InChI=1S/C25H38O6/c1-5-25(3,4)24(29)31-21-11-16(14-26)10-17-7-6-15(2)20(23(17)21)9-8-19-12-18(27)13-22(28)30-19/h6-7,10,15-16,18-21,23,26-27H,5,8-9,11-14H2,1-4H3 CH$LINK: CAS 128241-03-2 CH$LINK: INCHIKEY ATPFRGQBOVFFQM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001244; Organic compounds; Organoheterocyclic compounds; Lactones; Delta valerolactones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010061.txt b/BAFG/MSBNK-BAFG-CSL23111010061.txt index a8b000caa64..566dd7703fc 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010061.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010061.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=C(C(=CC(=C1Cl)S(=O)(=O)N)S(=O)(=O)N)N CH$IUPAC: InChI=1S/C6H8ClN3O4S2/c7-3-1-4(8)6(16(10,13)14)2-5(3)15(9,11)12/h1-2H,8H2,(H2,9,11,12)(H2,10,13,14) CH$LINK: CAS 121-30-2 CH$LINK: INCHIKEY IHJCXVZDYSXXFT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010062.txt b/BAFG/MSBNK-BAFG-CSL23111010062.txt index deca676629f..9457776d982 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010062.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010062.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=C(C(=CC(=C1Cl)S(=O)(=O)N)S(=O)(=O)N)N CH$IUPAC: InChI=1S/C6H8ClN3O4S2/c7-3-1-4(8)6(16(10,13)14)2-5(3)15(9,11)12/h1-2H,8H2,(H2,9,11,12)(H2,10,13,14) CH$LINK: CAS 121-30-2 CH$LINK: INCHIKEY IHJCXVZDYSXXFT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010063.txt b/BAFG/MSBNK-BAFG-CSL23111010063.txt index f1856cd48b4..84c7052884a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010063.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010063.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=C(C(=CC(=C1Cl)S(=O)(=O)N)S(=O)(=O)N)N CH$IUPAC: InChI=1S/C6H8ClN3O4S2/c7-3-1-4(8)6(16(10,13)14)2-5(3)15(9,11)12/h1-2H,8H2,(H2,9,11,12)(H2,10,13,14) CH$LINK: CAS 121-30-2 CH$LINK: INCHIKEY IHJCXVZDYSXXFT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010064.txt b/BAFG/MSBNK-BAFG-CSL23111010064.txt index 7769c5428de..fe83731e8a6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010064.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010064.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=C(C(=CC(=C1Cl)S(=O)(=O)N)S(=O)(=O)N)N CH$IUPAC: InChI=1S/C6H8ClN3O4S2/c7-3-1-4(8)6(16(10,13)14)2-5(3)15(9,11)12/h1-2H,8H2,(H2,9,11,12)(H2,10,13,14) CH$LINK: CAS 121-30-2 CH$LINK: INCHIKEY IHJCXVZDYSXXFT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010065.txt b/BAFG/MSBNK-BAFG-CSL23111010065.txt index c1dd4c68a43..34ddfd1e6e4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010065.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010065.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=C(C(=CC(=C1Cl)S(=O)(=O)N)S(=O)(=O)N)N CH$IUPAC: InChI=1S/C6H8ClN3O4S2/c7-3-1-4(8)6(16(10,13)14)2-5(3)15(9,11)12/h1-2H,8H2,(H2,9,11,12)(H2,10,13,14) CH$LINK: CAS 121-30-2 CH$LINK: INCHIKEY IHJCXVZDYSXXFT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010066.txt b/BAFG/MSBNK-BAFG-CSL23111010066.txt index 5d85a32df87..2eea0885a3d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010066.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010066.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=C(C(=CC(=C1Cl)S(=O)(=O)N)S(=O)(=O)N)N CH$IUPAC: InChI=1S/C6H8ClN3O4S2/c7-3-1-4(8)6(16(10,13)14)2-5(3)15(9,11)12/h1-2H,8H2,(H2,9,11,12)(H2,10,13,14) CH$LINK: CAS 121-30-2 CH$LINK: INCHIKEY IHJCXVZDYSXXFT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010067.txt b/BAFG/MSBNK-BAFG-CSL23111010067.txt index 9278646bdcd..3d83c49ef2e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010067.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010067.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=C(C(=CC(=C1Cl)S(=O)(=O)N)S(=O)(=O)N)N CH$IUPAC: InChI=1S/C6H8ClN3O4S2/c7-3-1-4(8)6(16(10,13)14)2-5(3)15(9,11)12/h1-2H,8H2,(H2,9,11,12)(H2,10,13,14) CH$LINK: CAS 121-30-2 CH$LINK: INCHIKEY IHJCXVZDYSXXFT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010068.txt b/BAFG/MSBNK-BAFG-CSL23111010068.txt index d6a1fa8f830..0e8226caa0b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010068.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010068.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=C(C(=CC(=C1Cl)S(=O)(=O)N)S(=O)(=O)N)N CH$IUPAC: InChI=1S/C6H8ClN3O4S2/c7-3-1-4(8)6(16(10,13)14)2-5(3)15(9,11)12/h1-2H,8H2,(H2,9,11,12)(H2,10,13,14) CH$LINK: CAS 121-30-2 CH$LINK: INCHIKEY IHJCXVZDYSXXFT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010069.txt b/BAFG/MSBNK-BAFG-CSL23111010069.txt index 30ca421450c..9f099695a49 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010069.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010069.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=C(C(=CC(=C1Cl)S(=O)(=O)N)S(=O)(=O)N)N CH$IUPAC: InChI=1S/C6H8ClN3O4S2/c7-3-1-4(8)6(16(10,13)14)2-5(3)15(9,11)12/h1-2H,8H2,(H2,9,11,12)(H2,10,13,14) CH$LINK: CAS 121-30-2 CH$LINK: INCHIKEY IHJCXVZDYSXXFT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010070.txt b/BAFG/MSBNK-BAFG-CSL23111010070.txt index edc0924a21d..ccd1e74b3e6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010070.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010070.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=C(C(=CC(=C1Cl)S(=O)(=O)N)S(=O)(=O)N)N CH$IUPAC: InChI=1S/C6H8ClN3O4S2/c7-3-1-4(8)6(16(10,13)14)2-5(3)15(9,11)12/h1-2H,8H2,(H2,9,11,12)(H2,10,13,14) CH$LINK: CAS 121-30-2 CH$LINK: INCHIKEY IHJCXVZDYSXXFT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010071.txt b/BAFG/MSBNK-BAFG-CSL23111010071.txt index 1ad06fd3d86..25113e31ae8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010071.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010071.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=C(C(=CC(=C1Cl)S(=O)(=O)N)S(=O)(=O)N)N CH$IUPAC: InChI=1S/C6H8ClN3O4S2/c7-3-1-4(8)6(16(10,13)14)2-5(3)15(9,11)12/h1-2H,8H2,(H2,9,11,12)(H2,10,13,14) CH$LINK: CAS 121-30-2 CH$LINK: INCHIKEY IHJCXVZDYSXXFT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010072.txt b/BAFG/MSBNK-BAFG-CSL23111010072.txt index 3ee284dcf9d..e47317bbd59 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010072.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010072.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=C(C(=CC(=C1Cl)S(=O)(=O)N)S(=O)(=O)N)N CH$IUPAC: InChI=1S/C6H8ClN3O4S2/c7-3-1-4(8)6(16(10,13)14)2-5(3)15(9,11)12/h1-2H,8H2,(H2,9,11,12)(H2,10,13,14) CH$LINK: CAS 121-30-2 CH$LINK: INCHIKEY IHJCXVZDYSXXFT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010073.txt b/BAFG/MSBNK-BAFG-CSL23111010073.txt index c2cc9a61a7d..e49ad14dff0 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010073.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010073.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=C(C(=CC(=C1Cl)S(=O)(=O)N)S(=O)(=O)N)N CH$IUPAC: InChI=1S/C6H8ClN3O4S2/c7-3-1-4(8)6(16(10,13)14)2-5(3)15(9,11)12/h1-2H,8H2,(H2,9,11,12)(H2,10,13,14) CH$LINK: CAS 121-30-2 CH$LINK: INCHIKEY IHJCXVZDYSXXFT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010074.txt b/BAFG/MSBNK-BAFG-CSL23111010074.txt index a58fe8e49d6..b1111b4b20c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010074.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010074.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=C(C(=CC(=C1Cl)S(=O)(=O)N)S(=O)(=O)N)N CH$IUPAC: InChI=1S/C6H8ClN3O4S2/c7-3-1-4(8)6(16(10,13)14)2-5(3)15(9,11)12/h1-2H,8H2,(H2,9,11,12)(H2,10,13,14) CH$LINK: CAS 121-30-2 CH$LINK: INCHIKEY IHJCXVZDYSXXFT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010075.txt b/BAFG/MSBNK-BAFG-CSL23111010075.txt index f4fbe0c6cda..bc7574484dd 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010075.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010075.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=C(C(=CC(=C1Cl)S(=O)(=O)N)S(=O)(=O)N)N CH$IUPAC: InChI=1S/C6H8ClN3O4S2/c7-3-1-4(8)6(16(10,13)14)2-5(3)15(9,11)12/h1-2H,8H2,(H2,9,11,12)(H2,10,13,14) CH$LINK: CAS 121-30-2 CH$LINK: INCHIKEY IHJCXVZDYSXXFT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010076.txt b/BAFG/MSBNK-BAFG-CSL23111010076.txt index 03564e58577..f928bd846ee 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010076.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010076.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)C2=NC3=C(N2)C=C(C=C3)S(=O)(=O)O CH$IUPAC: InChI=1S/C13H10N2O3S/c16-19(17,18)10-6-7-11-12(8-10)15-13(14-11)9-4-2-1-3-5-9/h1-8H,(H,14,15)(H,16,17,18) CH$LINK: CAS 27503-81-7 CH$LINK: INCHIKEY UVCJGUGAGLDPAA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000330; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; Phenylbenzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010077.txt b/BAFG/MSBNK-BAFG-CSL23111010077.txt index 28d0db2475e..fc9cd7b247d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010077.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010077.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)C2=NC3=C(N2)C=C(C=C3)S(=O)(=O)O CH$IUPAC: InChI=1S/C13H10N2O3S/c16-19(17,18)10-6-7-11-12(8-10)15-13(14-11)9-4-2-1-3-5-9/h1-8H,(H,14,15)(H,16,17,18) CH$LINK: CAS 27503-81-7 CH$LINK: INCHIKEY UVCJGUGAGLDPAA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000330; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; Phenylbenzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010078.txt b/BAFG/MSBNK-BAFG-CSL23111010078.txt index cd4889c0a7d..c0500d01418 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010078.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010078.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)C2=NC3=C(N2)C=C(C=C3)S(=O)(=O)O CH$IUPAC: InChI=1S/C13H10N2O3S/c16-19(17,18)10-6-7-11-12(8-10)15-13(14-11)9-4-2-1-3-5-9/h1-8H,(H,14,15)(H,16,17,18) CH$LINK: CAS 27503-81-7 CH$LINK: INCHIKEY UVCJGUGAGLDPAA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000330; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; Phenylbenzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010079.txt b/BAFG/MSBNK-BAFG-CSL23111010079.txt index ce338ef78d0..63a9930662c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010079.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010079.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)C2=NC3=C(N2)C=C(C=C3)S(=O)(=O)O CH$IUPAC: InChI=1S/C13H10N2O3S/c16-19(17,18)10-6-7-11-12(8-10)15-13(14-11)9-4-2-1-3-5-9/h1-8H,(H,14,15)(H,16,17,18) CH$LINK: CAS 27503-81-7 CH$LINK: INCHIKEY UVCJGUGAGLDPAA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000330; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; Phenylbenzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010080.txt b/BAFG/MSBNK-BAFG-CSL23111010080.txt index c5b3c84dfbf..4a74ef7938f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010080.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010080.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)C2=NC3=C(N2)C=C(C=C3)S(=O)(=O)O CH$IUPAC: InChI=1S/C13H10N2O3S/c16-19(17,18)10-6-7-11-12(8-10)15-13(14-11)9-4-2-1-3-5-9/h1-8H,(H,14,15)(H,16,17,18) CH$LINK: CAS 27503-81-7 CH$LINK: INCHIKEY UVCJGUGAGLDPAA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000330; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; Phenylbenzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010081.txt b/BAFG/MSBNK-BAFG-CSL23111010081.txt index 705d6946d8a..bf70b404f77 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010081.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010081.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)C2=NC3=C(N2)C=C(C=C3)S(=O)(=O)O CH$IUPAC: InChI=1S/C13H10N2O3S/c16-19(17,18)10-6-7-11-12(8-10)15-13(14-11)9-4-2-1-3-5-9/h1-8H,(H,14,15)(H,16,17,18) CH$LINK: CAS 27503-81-7 CH$LINK: INCHIKEY UVCJGUGAGLDPAA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000330; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; Phenylbenzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010082.txt b/BAFG/MSBNK-BAFG-CSL23111010082.txt index 9fca62155df..07e6198f039 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010082.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010082.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)C2=NC3=C(N2)C=C(C=C3)S(=O)(=O)O CH$IUPAC: InChI=1S/C13H10N2O3S/c16-19(17,18)10-6-7-11-12(8-10)15-13(14-11)9-4-2-1-3-5-9/h1-8H,(H,14,15)(H,16,17,18) CH$LINK: CAS 27503-81-7 CH$LINK: INCHIKEY UVCJGUGAGLDPAA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000330; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; Phenylbenzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010083.txt b/BAFG/MSBNK-BAFG-CSL23111010083.txt index 3c7430472dd..49814c1c484 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010083.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010083.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)C2=NC3=C(N2)C=C(C=C3)S(=O)(=O)O CH$IUPAC: InChI=1S/C13H10N2O3S/c16-19(17,18)10-6-7-11-12(8-10)15-13(14-11)9-4-2-1-3-5-9/h1-8H,(H,14,15)(H,16,17,18) CH$LINK: CAS 27503-81-7 CH$LINK: INCHIKEY UVCJGUGAGLDPAA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000330; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; Phenylbenzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010084.txt b/BAFG/MSBNK-BAFG-CSL23111010084.txt index e1401682399..29cbe9b6cdf 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010084.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010084.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)C2=NC3=C(N2)C=C(C=C3)S(=O)(=O)O CH$IUPAC: InChI=1S/C13H10N2O3S/c16-19(17,18)10-6-7-11-12(8-10)15-13(14-11)9-4-2-1-3-5-9/h1-8H,(H,14,15)(H,16,17,18) CH$LINK: CAS 27503-81-7 CH$LINK: INCHIKEY UVCJGUGAGLDPAA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000330; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; Phenylbenzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010085.txt b/BAFG/MSBNK-BAFG-CSL23111010085.txt index 46b8b411d57..312437d1fc6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010085.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010085.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)C2=NC3=C(N2)C=C(C=C3)S(=O)(=O)O CH$IUPAC: InChI=1S/C13H10N2O3S/c16-19(17,18)10-6-7-11-12(8-10)15-13(14-11)9-4-2-1-3-5-9/h1-8H,(H,14,15)(H,16,17,18) CH$LINK: CAS 27503-81-7 CH$LINK: INCHIKEY UVCJGUGAGLDPAA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000330; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; Phenylbenzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010086.txt b/BAFG/MSBNK-BAFG-CSL23111010086.txt index ea0bd6d36fe..06be4d9f76b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010086.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010086.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)C2=NC3=C(N2)C=C(C=C3)S(=O)(=O)O CH$IUPAC: InChI=1S/C13H10N2O3S/c16-19(17,18)10-6-7-11-12(8-10)15-13(14-11)9-4-2-1-3-5-9/h1-8H,(H,14,15)(H,16,17,18) CH$LINK: CAS 27503-81-7 CH$LINK: INCHIKEY UVCJGUGAGLDPAA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000330; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; Phenylbenzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010087.txt b/BAFG/MSBNK-BAFG-CSL23111010087.txt index 9cf73c241cd..6f059850149 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010087.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010087.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)C2=NC3=C(N2)C=C(C=C3)S(=O)(=O)O CH$IUPAC: InChI=1S/C13H10N2O3S/c16-19(17,18)10-6-7-11-12(8-10)15-13(14-11)9-4-2-1-3-5-9/h1-8H,(H,14,15)(H,16,17,18) CH$LINK: CAS 27503-81-7 CH$LINK: INCHIKEY UVCJGUGAGLDPAA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000330; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; Phenylbenzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010088.txt b/BAFG/MSBNK-BAFG-CSL23111010088.txt index d032b1402ca..17df6c90abe 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010088.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010088.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)C2=NC3=C(N2)C=C(C=C3)S(=O)(=O)O CH$IUPAC: InChI=1S/C13H10N2O3S/c16-19(17,18)10-6-7-11-12(8-10)15-13(14-11)9-4-2-1-3-5-9/h1-8H,(H,14,15)(H,16,17,18) CH$LINK: CAS 27503-81-7 CH$LINK: INCHIKEY UVCJGUGAGLDPAA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000330; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; Phenylbenzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010089.txt b/BAFG/MSBNK-BAFG-CSL23111010089.txt index dad139ccf91..9941423a5ba 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010089.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010089.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)C2=NC3=C(N2)C=C(C=C3)S(=O)(=O)O CH$IUPAC: InChI=1S/C13H10N2O3S/c16-19(17,18)10-6-7-11-12(8-10)15-13(14-11)9-4-2-1-3-5-9/h1-8H,(H,14,15)(H,16,17,18) CH$LINK: CAS 27503-81-7 CH$LINK: INCHIKEY UVCJGUGAGLDPAA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000330; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; Phenylbenzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010090.txt b/BAFG/MSBNK-BAFG-CSL23111010090.txt index e3d8f9cfa40..997b724f6db 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010090.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010090.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)C2=NC3=C(N2)C=C(C=C3)S(=O)(=O)O CH$IUPAC: InChI=1S/C13H10N2O3S/c16-19(17,18)10-6-7-11-12(8-10)15-13(14-11)9-4-2-1-3-5-9/h1-8H,(H,14,15)(H,16,17,18) CH$LINK: CAS 27503-81-7 CH$LINK: INCHIKEY UVCJGUGAGLDPAA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000330; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; Phenylbenzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010091.txt b/BAFG/MSBNK-BAFG-CSL23111010091.txt index 5171b481194..9f8ebb7c7c3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010091.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010091.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)C2=NC3=C(N2)C=C(C=C3)S(=O)(=O)O CH$IUPAC: InChI=1S/C13H10N2O3S/c16-19(17,18)10-6-7-11-12(8-10)15-13(14-11)9-4-2-1-3-5-9/h1-8H,(H,14,15)(H,16,17,18) CH$LINK: CAS 27503-81-7 CH$LINK: INCHIKEY UVCJGUGAGLDPAA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000330; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; Phenylbenzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010092.txt b/BAFG/MSBNK-BAFG-CSL23111010092.txt index 3446e28c274..a3a847d4392 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010092.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010092.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C(=C(C2=C(S1(=O)=O)C=CS2)O)C(=O)NC3=CC=CC=N3 CH$IUPAC: InChI=1S/C13H11N3O4S2/c1-16-10(13(18)15-9-4-2-3-6-14-9)11(17)12-8(5-7-21-12)22(16,19)20/h2-7,17H,1H3,(H,14,15,18) CH$LINK: CAS 59804-37-4 CH$LINK: INCHIKEY LZNWYQJJBLGYLT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010093.txt b/BAFG/MSBNK-BAFG-CSL23111010093.txt index 3beb86a4cf8..4fac1767157 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010093.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010093.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C(=C(C2=C(S1(=O)=O)C=CS2)O)C(=O)NC3=CC=CC=N3 CH$IUPAC: InChI=1S/C13H11N3O4S2/c1-16-10(13(18)15-9-4-2-3-6-14-9)11(17)12-8(5-7-21-12)22(16,19)20/h2-7,17H,1H3,(H,14,15,18) CH$LINK: CAS 59804-37-4 CH$LINK: INCHIKEY LZNWYQJJBLGYLT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010094.txt b/BAFG/MSBNK-BAFG-CSL23111010094.txt index 902d6badfaf..22e86e189fa 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010094.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010094.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C(=C(C2=C(S1(=O)=O)C=CS2)O)C(=O)NC3=CC=CC=N3 CH$IUPAC: InChI=1S/C13H11N3O4S2/c1-16-10(13(18)15-9-4-2-3-6-14-9)11(17)12-8(5-7-21-12)22(16,19)20/h2-7,17H,1H3,(H,14,15,18) CH$LINK: CAS 59804-37-4 CH$LINK: INCHIKEY LZNWYQJJBLGYLT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010095.txt b/BAFG/MSBNK-BAFG-CSL23111010095.txt index 8edac623c33..1338aa8852b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010095.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010095.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C(=C(C2=C(S1(=O)=O)C=CS2)O)C(=O)NC3=CC=CC=N3 CH$IUPAC: InChI=1S/C13H11N3O4S2/c1-16-10(13(18)15-9-4-2-3-6-14-9)11(17)12-8(5-7-21-12)22(16,19)20/h2-7,17H,1H3,(H,14,15,18) CH$LINK: CAS 59804-37-4 CH$LINK: INCHIKEY LZNWYQJJBLGYLT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010096.txt b/BAFG/MSBNK-BAFG-CSL23111010096.txt index 88e514aec90..302f2d405fb 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010096.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010096.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C(=C(C2=C(S1(=O)=O)C=CS2)O)C(=O)NC3=CC=CC=N3 CH$IUPAC: InChI=1S/C13H11N3O4S2/c1-16-10(13(18)15-9-4-2-3-6-14-9)11(17)12-8(5-7-21-12)22(16,19)20/h2-7,17H,1H3,(H,14,15,18) CH$LINK: CAS 59804-37-4 CH$LINK: INCHIKEY LZNWYQJJBLGYLT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010097.txt b/BAFG/MSBNK-BAFG-CSL23111010097.txt index 856fcbca6bb..17db81e5fe5 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010097.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010097.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C(=C(C2=C(S1(=O)=O)C=CS2)O)C(=O)NC3=CC=CC=N3 CH$IUPAC: InChI=1S/C13H11N3O4S2/c1-16-10(13(18)15-9-4-2-3-6-14-9)11(17)12-8(5-7-21-12)22(16,19)20/h2-7,17H,1H3,(H,14,15,18) CH$LINK: CAS 59804-37-4 CH$LINK: INCHIKEY LZNWYQJJBLGYLT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010098.txt b/BAFG/MSBNK-BAFG-CSL23111010098.txt index 42a78a947ee..40afd17be4d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010098.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010098.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C(=C(C2=C(S1(=O)=O)C=CS2)O)C(=O)NC3=CC=CC=N3 CH$IUPAC: InChI=1S/C13H11N3O4S2/c1-16-10(13(18)15-9-4-2-3-6-14-9)11(17)12-8(5-7-21-12)22(16,19)20/h2-7,17H,1H3,(H,14,15,18) CH$LINK: CAS 59804-37-4 CH$LINK: INCHIKEY LZNWYQJJBLGYLT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010099.txt b/BAFG/MSBNK-BAFG-CSL23111010099.txt index c32874aae41..95603c713c0 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010099.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010099.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C(=C(C2=C(S1(=O)=O)C=CS2)O)C(=O)NC3=CC=CC=N3 CH$IUPAC: InChI=1S/C13H11N3O4S2/c1-16-10(13(18)15-9-4-2-3-6-14-9)11(17)12-8(5-7-21-12)22(16,19)20/h2-7,17H,1H3,(H,14,15,18) CH$LINK: CAS 59804-37-4 CH$LINK: INCHIKEY LZNWYQJJBLGYLT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010100.txt b/BAFG/MSBNK-BAFG-CSL23111010100.txt index 0caff0c9a81..05aad7429ce 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010100.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010100.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C(=C(C2=C(S1(=O)=O)C=CS2)O)C(=O)NC3=CC=CC=N3 CH$IUPAC: InChI=1S/C13H11N3O4S2/c1-16-10(13(18)15-9-4-2-3-6-14-9)11(17)12-8(5-7-21-12)22(16,19)20/h2-7,17H,1H3,(H,14,15,18) CH$LINK: CAS 59804-37-4 CH$LINK: INCHIKEY LZNWYQJJBLGYLT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010101.txt b/BAFG/MSBNK-BAFG-CSL23111010101.txt index 93ca3d02886..057ad56ec64 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010101.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010101.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C(=C(C2=C(S1(=O)=O)C=CS2)O)C(=O)NC3=CC=CC=N3 CH$IUPAC: InChI=1S/C13H11N3O4S2/c1-16-10(13(18)15-9-4-2-3-6-14-9)11(17)12-8(5-7-21-12)22(16,19)20/h2-7,17H,1H3,(H,14,15,18) CH$LINK: CAS 59804-37-4 CH$LINK: INCHIKEY LZNWYQJJBLGYLT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010102.txt b/BAFG/MSBNK-BAFG-CSL23111010102.txt index 911bc77f48f..fc04074e1b1 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010102.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010102.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C(=C(C2=C(S1(=O)=O)C=CS2)O)C(=O)NC3=CC=CC=N3 CH$IUPAC: InChI=1S/C13H11N3O4S2/c1-16-10(13(18)15-9-4-2-3-6-14-9)11(17)12-8(5-7-21-12)22(16,19)20/h2-7,17H,1H3,(H,14,15,18) CH$LINK: CAS 59804-37-4 CH$LINK: INCHIKEY LZNWYQJJBLGYLT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010103.txt b/BAFG/MSBNK-BAFG-CSL23111010103.txt index 64e1b8de346..8f7709d4964 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010103.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010103.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C(=C(C2=C(S1(=O)=O)C=CS2)O)C(=O)NC3=CC=CC=N3 CH$IUPAC: InChI=1S/C13H11N3O4S2/c1-16-10(13(18)15-9-4-2-3-6-14-9)11(17)12-8(5-7-21-12)22(16,19)20/h2-7,17H,1H3,(H,14,15,18) CH$LINK: CAS 59804-37-4 CH$LINK: INCHIKEY LZNWYQJJBLGYLT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010104.txt b/BAFG/MSBNK-BAFG-CSL23111010104.txt index 5766a92f22b..84d407fe501 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010104.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010104.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C(=C(C2=C(S1(=O)=O)C=CS2)O)C(=O)NC3=CC=CC=N3 CH$IUPAC: InChI=1S/C13H11N3O4S2/c1-16-10(13(18)15-9-4-2-3-6-14-9)11(17)12-8(5-7-21-12)22(16,19)20/h2-7,17H,1H3,(H,14,15,18) CH$LINK: CAS 59804-37-4 CH$LINK: INCHIKEY LZNWYQJJBLGYLT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010105.txt b/BAFG/MSBNK-BAFG-CSL23111010105.txt index 90f5f5cd587..b33dc99423d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010105.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010105.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C(=C(C2=C(S1(=O)=O)C=CS2)O)C(=O)NC3=CC=CC=N3 CH$IUPAC: InChI=1S/C13H11N3O4S2/c1-16-10(13(18)15-9-4-2-3-6-14-9)11(17)12-8(5-7-21-12)22(16,19)20/h2-7,17H,1H3,(H,14,15,18) CH$LINK: CAS 59804-37-4 CH$LINK: INCHIKEY LZNWYQJJBLGYLT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010106.txt b/BAFG/MSBNK-BAFG-CSL23111010106.txt index 3d8e93814ca..95428cab967 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010106.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010106.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C(=C(C2=C(S1(=O)=O)C=CS2)O)C(=O)NC3=CC=CC=N3 CH$IUPAC: InChI=1S/C13H11N3O4S2/c1-16-10(13(18)15-9-4-2-3-6-14-9)11(17)12-8(5-7-21-12)22(16,19)20/h2-7,17H,1H3,(H,14,15,18) CH$LINK: CAS 59804-37-4 CH$LINK: INCHIKEY LZNWYQJJBLGYLT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010107.txt b/BAFG/MSBNK-BAFG-CSL23111010107.txt index 14fcf3e545b..fbe33cb4d3d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010107.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010107.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C(=C(C2=C(S1(=O)=O)C=CS2)O)C(=O)NC3=CC=CC=N3 CH$IUPAC: InChI=1S/C13H11N3O4S2/c1-16-10(13(18)15-9-4-2-3-6-14-9)11(17)12-8(5-7-21-12)22(16,19)20/h2-7,17H,1H3,(H,14,15,18) CH$LINK: CAS 59804-37-4 CH$LINK: INCHIKEY LZNWYQJJBLGYLT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010108.txt b/BAFG/MSBNK-BAFG-CSL23111010108.txt index 6e4ed047ded..ba23f4b53ee 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010108.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010108.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1C(CC2CN3CCC4=C(C3CC2C1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)C6=CC(=C(C( CH$IUPAC: InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3 CH$LINK: CAS 50-55-5 CH$LINK: INCHIKEY QEVHRUUCFGRFIF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001786; Organic compounds; Alkaloids and derivatives; Yohimbine alkaloids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010109.txt b/BAFG/MSBNK-BAFG-CSL23111010109.txt index 9fb67858cfe..d3202462702 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010109.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010109.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1C(CC2CN3CCC4=C(C3CC2C1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)C6=CC(=C(C( CH$IUPAC: InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3 CH$LINK: CAS 50-55-5 CH$LINK: INCHIKEY QEVHRUUCFGRFIF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001786; Organic compounds; Alkaloids and derivatives; Yohimbine alkaloids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010110.txt b/BAFG/MSBNK-BAFG-CSL23111010110.txt index f51225d3234..ea9f8772db8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010110.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010110.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1C(CC2CN3CCC4=C(C3CC2C1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)C6=CC(=C(C( CH$IUPAC: InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3 CH$LINK: CAS 50-55-5 CH$LINK: INCHIKEY QEVHRUUCFGRFIF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001786; Organic compounds; Alkaloids and derivatives; Yohimbine alkaloids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010111.txt b/BAFG/MSBNK-BAFG-CSL23111010111.txt index 9857c25d7a7..e21d10a535b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010111.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010111.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1C(CC2CN3CCC4=C(C3CC2C1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)C6=CC(=C(C( CH$IUPAC: InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3 CH$LINK: CAS 50-55-5 CH$LINK: INCHIKEY QEVHRUUCFGRFIF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001786; Organic compounds; Alkaloids and derivatives; Yohimbine alkaloids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010112.txt b/BAFG/MSBNK-BAFG-CSL23111010112.txt index 1f8b73c0a2e..452d0ced5d4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010112.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010112.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1C(CC2CN3CCC4=C(C3CC2C1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)C6=CC(=C(C( CH$IUPAC: InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3 CH$LINK: CAS 50-55-5 CH$LINK: INCHIKEY QEVHRUUCFGRFIF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001786; Organic compounds; Alkaloids and derivatives; Yohimbine alkaloids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010113.txt b/BAFG/MSBNK-BAFG-CSL23111010113.txt index 38daa9d6f07..23ecc7e0ded 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010113.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010113.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1C(CC2CN3CCC4=C(C3CC2C1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)C6=CC(=C(C( CH$IUPAC: InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3 CH$LINK: CAS 50-55-5 CH$LINK: INCHIKEY QEVHRUUCFGRFIF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001786; Organic compounds; Alkaloids and derivatives; Yohimbine alkaloids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010114.txt b/BAFG/MSBNK-BAFG-CSL23111010114.txt index 02cfb0c7d3a..52d064798c6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010114.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010114.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1C(CC2CN3CCC4=C(C3CC2C1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)C6=CC(=C(C( CH$IUPAC: InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3 CH$LINK: CAS 50-55-5 CH$LINK: INCHIKEY QEVHRUUCFGRFIF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001786; Organic compounds; Alkaloids and derivatives; Yohimbine alkaloids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010115.txt b/BAFG/MSBNK-BAFG-CSL23111010115.txt index b6554896814..fba40e237d0 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010115.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010115.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1C(CC2CN3CCC4=C(C3CC2C1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)C6=CC(=C(C( CH$IUPAC: InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3 CH$LINK: CAS 50-55-5 CH$LINK: INCHIKEY QEVHRUUCFGRFIF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001786; Organic compounds; Alkaloids and derivatives; Yohimbine alkaloids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010116.txt b/BAFG/MSBNK-BAFG-CSL23111010116.txt index 9472cbb4126..c3c94752760 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010116.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010116.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1C(CC2CN3CCC4=C(C3CC2C1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)C6=CC(=C(C( CH$IUPAC: InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3 CH$LINK: CAS 50-55-5 CH$LINK: INCHIKEY QEVHRUUCFGRFIF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001786; Organic compounds; Alkaloids and derivatives; Yohimbine alkaloids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010117.txt b/BAFG/MSBNK-BAFG-CSL23111010117.txt index 22e1503a413..76cf287e78c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010117.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010117.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1C(CC2CN3CCC4=C(C3CC2C1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)C6=CC(=C(C( CH$IUPAC: InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3 CH$LINK: CAS 50-55-5 CH$LINK: INCHIKEY QEVHRUUCFGRFIF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001786; Organic compounds; Alkaloids and derivatives; Yohimbine alkaloids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010118.txt b/BAFG/MSBNK-BAFG-CSL23111010118.txt index ee15f4c10f7..202cf5c82a5 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010118.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010118.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1C(CC2CN3CCC4=C(C3CC2C1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)C6=CC(=C(C( CH$IUPAC: InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3 CH$LINK: CAS 50-55-5 CH$LINK: INCHIKEY QEVHRUUCFGRFIF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001786; Organic compounds; Alkaloids and derivatives; Yohimbine alkaloids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010119.txt b/BAFG/MSBNK-BAFG-CSL23111010119.txt index cce8813096c..8f5c3ed6333 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010119.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010119.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1C(CC2CN3CCC4=C(C3CC2C1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)C6=CC(=C(C( CH$IUPAC: InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3 CH$LINK: CAS 50-55-5 CH$LINK: INCHIKEY QEVHRUUCFGRFIF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001786; Organic compounds; Alkaloids and derivatives; Yohimbine alkaloids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010120.txt b/BAFG/MSBNK-BAFG-CSL23111010120.txt index 7b6269fec0b..8ea3a1d3ac3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010120.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010120.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1C(CC2CN3CCC4=C(C3CC2C1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)C6=CC(=C(C( CH$IUPAC: InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3 CH$LINK: CAS 50-55-5 CH$LINK: INCHIKEY QEVHRUUCFGRFIF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001786; Organic compounds; Alkaloids and derivatives; Yohimbine alkaloids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010121.txt b/BAFG/MSBNK-BAFG-CSL23111010121.txt index 5d099abfa56..25650830ce3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010121.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010121.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1C(CC2CN3CCC4=C(C3CC2C1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)C6=CC(=C(C( CH$IUPAC: InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3 CH$LINK: CAS 50-55-5 CH$LINK: INCHIKEY QEVHRUUCFGRFIF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001786; Organic compounds; Alkaloids and derivatives; Yohimbine alkaloids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010122.txt b/BAFG/MSBNK-BAFG-CSL23111010122.txt index 6184f440d74..295f1ec24a9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010122.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010122.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1C(CC2CN3CCC4=C(C3CC2C1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)C6=CC(=C(C( CH$IUPAC: InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3 CH$LINK: CAS 50-55-5 CH$LINK: INCHIKEY QEVHRUUCFGRFIF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001786; Organic compounds; Alkaloids and derivatives; Yohimbine alkaloids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010123.txt b/BAFG/MSBNK-BAFG-CSL23111010123.txt index 015ae0a9608..aa840ecd84b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010123.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010123.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1C(CC2CN3CCC4=C(C3CC2C1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)C6=CC(=C(C( CH$IUPAC: InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3 CH$LINK: CAS 50-55-5 CH$LINK: INCHIKEY QEVHRUUCFGRFIF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001786; Organic compounds; Alkaloids and derivatives; Yohimbine alkaloids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010124.txt b/BAFG/MSBNK-BAFG-CSL23111010124.txt index f9d43834138..335600b965e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010124.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010124.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C(=C(C2=CC=CC=C2S1(=O)=O)O)C(=O)NC3=CC=CC=N3 CH$IUPAC: InChI=1S/C15H13N3O4S/c1-18-13(15(20)17-12-8-4-5-9-16-12)14(19)10-6-2-3-7-11(10)23(18,21)22/h2-9,19H,1H3,(H,16,17,20) CH$LINK: CAS 36322-90-4 CH$LINK: INCHIKEY QYSPLQLAKJAUJT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000309; Organic compounds; Organoheterocyclic compounds; Benzothiazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010125.txt b/BAFG/MSBNK-BAFG-CSL23111010125.txt index 184d1990de9..beadcb055d4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010125.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010125.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C(=C(C2=CC=CC=C2S1(=O)=O)O)C(=O)NC3=CC=CC=N3 CH$IUPAC: InChI=1S/C15H13N3O4S/c1-18-13(15(20)17-12-8-4-5-9-16-12)14(19)10-6-2-3-7-11(10)23(18,21)22/h2-9,19H,1H3,(H,16,17,20) CH$LINK: CAS 36322-90-4 CH$LINK: INCHIKEY QYSPLQLAKJAUJT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000309; Organic compounds; Organoheterocyclic compounds; Benzothiazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010126.txt b/BAFG/MSBNK-BAFG-CSL23111010126.txt index 7b102d821f1..c88867884e2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010126.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010126.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C(=C(C2=CC=CC=C2S1(=O)=O)O)C(=O)NC3=CC=CC=N3 CH$IUPAC: InChI=1S/C15H13N3O4S/c1-18-13(15(20)17-12-8-4-5-9-16-12)14(19)10-6-2-3-7-11(10)23(18,21)22/h2-9,19H,1H3,(H,16,17,20) CH$LINK: CAS 36322-90-4 CH$LINK: INCHIKEY QYSPLQLAKJAUJT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000309; Organic compounds; Organoheterocyclic compounds; Benzothiazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010127.txt b/BAFG/MSBNK-BAFG-CSL23111010127.txt index 972490634a9..8ae43004988 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010127.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010127.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C(=C(C2=CC=CC=C2S1(=O)=O)O)C(=O)NC3=CC=CC=N3 CH$IUPAC: InChI=1S/C15H13N3O4S/c1-18-13(15(20)17-12-8-4-5-9-16-12)14(19)10-6-2-3-7-11(10)23(18,21)22/h2-9,19H,1H3,(H,16,17,20) CH$LINK: CAS 36322-90-4 CH$LINK: INCHIKEY QYSPLQLAKJAUJT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000309; Organic compounds; Organoheterocyclic compounds; Benzothiazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010128.txt b/BAFG/MSBNK-BAFG-CSL23111010128.txt index 3d8673ee85b..c1b81916e42 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010128.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010128.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C(=C(C2=CC=CC=C2S1(=O)=O)O)C(=O)NC3=CC=CC=N3 CH$IUPAC: InChI=1S/C15H13N3O4S/c1-18-13(15(20)17-12-8-4-5-9-16-12)14(19)10-6-2-3-7-11(10)23(18,21)22/h2-9,19H,1H3,(H,16,17,20) CH$LINK: CAS 36322-90-4 CH$LINK: INCHIKEY QYSPLQLAKJAUJT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000309; Organic compounds; Organoheterocyclic compounds; Benzothiazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010129.txt b/BAFG/MSBNK-BAFG-CSL23111010129.txt index 6083f9769a7..206a78fcb4e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010129.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010129.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C(=C(C2=CC=CC=C2S1(=O)=O)O)C(=O)NC3=CC=CC=N3 CH$IUPAC: InChI=1S/C15H13N3O4S/c1-18-13(15(20)17-12-8-4-5-9-16-12)14(19)10-6-2-3-7-11(10)23(18,21)22/h2-9,19H,1H3,(H,16,17,20) CH$LINK: CAS 36322-90-4 CH$LINK: INCHIKEY QYSPLQLAKJAUJT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000309; Organic compounds; Organoheterocyclic compounds; Benzothiazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010130.txt b/BAFG/MSBNK-BAFG-CSL23111010130.txt index e0b3f547b1e..623a26531ea 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010130.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010130.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C(=C(C2=CC=CC=C2S1(=O)=O)O)C(=O)NC3=CC=CC=N3 CH$IUPAC: InChI=1S/C15H13N3O4S/c1-18-13(15(20)17-12-8-4-5-9-16-12)14(19)10-6-2-3-7-11(10)23(18,21)22/h2-9,19H,1H3,(H,16,17,20) CH$LINK: CAS 36322-90-4 CH$LINK: INCHIKEY QYSPLQLAKJAUJT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000309; Organic compounds; Organoheterocyclic compounds; Benzothiazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010131.txt b/BAFG/MSBNK-BAFG-CSL23111010131.txt index 661e504d0e8..369514a39b2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010131.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010131.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C(=C(C2=CC=CC=C2S1(=O)=O)O)C(=O)NC3=CC=CC=N3 CH$IUPAC: InChI=1S/C15H13N3O4S/c1-18-13(15(20)17-12-8-4-5-9-16-12)14(19)10-6-2-3-7-11(10)23(18,21)22/h2-9,19H,1H3,(H,16,17,20) CH$LINK: CAS 36322-90-4 CH$LINK: INCHIKEY QYSPLQLAKJAUJT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000309; Organic compounds; Organoheterocyclic compounds; Benzothiazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010132.txt b/BAFG/MSBNK-BAFG-CSL23111010132.txt index 8a2df9ac0b1..bc76536fb18 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010132.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010132.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C(=C(C2=CC=CC=C2S1(=O)=O)O)C(=O)NC3=CC=CC=N3 CH$IUPAC: InChI=1S/C15H13N3O4S/c1-18-13(15(20)17-12-8-4-5-9-16-12)14(19)10-6-2-3-7-11(10)23(18,21)22/h2-9,19H,1H3,(H,16,17,20) CH$LINK: CAS 36322-90-4 CH$LINK: INCHIKEY QYSPLQLAKJAUJT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000309; Organic compounds; Organoheterocyclic compounds; Benzothiazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010133.txt b/BAFG/MSBNK-BAFG-CSL23111010133.txt index 9d68551de5a..15b28a27bad 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010133.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010133.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C(=C(C2=CC=CC=C2S1(=O)=O)O)C(=O)NC3=CC=CC=N3 CH$IUPAC: InChI=1S/C15H13N3O4S/c1-18-13(15(20)17-12-8-4-5-9-16-12)14(19)10-6-2-3-7-11(10)23(18,21)22/h2-9,19H,1H3,(H,16,17,20) CH$LINK: CAS 36322-90-4 CH$LINK: INCHIKEY QYSPLQLAKJAUJT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000309; Organic compounds; Organoheterocyclic compounds; Benzothiazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010134.txt b/BAFG/MSBNK-BAFG-CSL23111010134.txt index 3fe09df07a4..a6d9653b2c4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010134.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010134.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C(=C(C2=CC=CC=C2S1(=O)=O)O)C(=O)NC3=CC=CC=N3 CH$IUPAC: InChI=1S/C15H13N3O4S/c1-18-13(15(20)17-12-8-4-5-9-16-12)14(19)10-6-2-3-7-11(10)23(18,21)22/h2-9,19H,1H3,(H,16,17,20) CH$LINK: CAS 36322-90-4 CH$LINK: INCHIKEY QYSPLQLAKJAUJT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000309; Organic compounds; Organoheterocyclic compounds; Benzothiazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010135.txt b/BAFG/MSBNK-BAFG-CSL23111010135.txt index bca34130e96..12bc840df12 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010135.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010135.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C(=C(C2=CC=CC=C2S1(=O)=O)O)C(=O)NC3=CC=CC=N3 CH$IUPAC: InChI=1S/C15H13N3O4S/c1-18-13(15(20)17-12-8-4-5-9-16-12)14(19)10-6-2-3-7-11(10)23(18,21)22/h2-9,19H,1H3,(H,16,17,20) CH$LINK: CAS 36322-90-4 CH$LINK: INCHIKEY QYSPLQLAKJAUJT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000309; Organic compounds; Organoheterocyclic compounds; Benzothiazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010136.txt b/BAFG/MSBNK-BAFG-CSL23111010136.txt index 36b74f7d01e..43e5ba564ac 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010136.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010136.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C(=C(C2=CC=CC=C2S1(=O)=O)O)C(=O)NC3=CC=CC=N3 CH$IUPAC: InChI=1S/C15H13N3O4S/c1-18-13(15(20)17-12-8-4-5-9-16-12)14(19)10-6-2-3-7-11(10)23(18,21)22/h2-9,19H,1H3,(H,16,17,20) CH$LINK: CAS 36322-90-4 CH$LINK: INCHIKEY QYSPLQLAKJAUJT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000309; Organic compounds; Organoheterocyclic compounds; Benzothiazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010137.txt b/BAFG/MSBNK-BAFG-CSL23111010137.txt index 51e20325feb..d9441a619ab 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010137.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010137.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C(=C(C2=CC=CC=C2S1(=O)=O)O)C(=O)NC3=CC=CC=N3 CH$IUPAC: InChI=1S/C15H13N3O4S/c1-18-13(15(20)17-12-8-4-5-9-16-12)14(19)10-6-2-3-7-11(10)23(18,21)22/h2-9,19H,1H3,(H,16,17,20) CH$LINK: CAS 36322-90-4 CH$LINK: INCHIKEY QYSPLQLAKJAUJT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000309; Organic compounds; Organoheterocyclic compounds; Benzothiazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010138.txt b/BAFG/MSBNK-BAFG-CSL23111010138.txt index b6f12ea5f54..e90e458f0bb 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010138.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010138.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C(=C(C2=CC=CC=C2S1(=O)=O)O)C(=O)NC3=CC=CC=N3 CH$IUPAC: InChI=1S/C15H13N3O4S/c1-18-13(15(20)17-12-8-4-5-9-16-12)14(19)10-6-2-3-7-11(10)23(18,21)22/h2-9,19H,1H3,(H,16,17,20) CH$LINK: CAS 36322-90-4 CH$LINK: INCHIKEY QYSPLQLAKJAUJT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000309; Organic compounds; Organoheterocyclic compounds; Benzothiazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010139.txt b/BAFG/MSBNK-BAFG-CSL23111010139.txt index c352cbd9383..af749f0a1f4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010139.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010139.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C(=C(C2=CC=CC=C2S1(=O)=O)O)C(=O)NC3=CC=CC=N3 CH$IUPAC: InChI=1S/C15H13N3O4S/c1-18-13(15(20)17-12-8-4-5-9-16-12)14(19)10-6-2-3-7-11(10)23(18,21)22/h2-9,19H,1H3,(H,16,17,20) CH$LINK: CAS 36322-90-4 CH$LINK: INCHIKEY QYSPLQLAKJAUJT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000309; Organic compounds; Organoheterocyclic compounds; Benzothiazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010140.txt b/BAFG/MSBNK-BAFG-CSL23111010140.txt index a804770124d..2f05c6786f4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010140.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010140.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(=O)N(N1C)C2=CC=CC=C2)N(C)C CH$IUPAC: InChI=1S/C13H17N3O/c1-10-12(14(2)3)13(17)16(15(10)4)11-8-6-5-7-9-11/h5-9H,1-4H3 CH$LINK: CAS 58-15-1 CH$LINK: INCHIKEY RMMXTBMQSGEXHJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000087; Organic compounds; Organoheterocyclic compounds; Azoles; Pyrazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010141.txt b/BAFG/MSBNK-BAFG-CSL23111010141.txt index a061408210b..bfd3eaebeac 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010141.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010141.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(=O)N(N1C)C2=CC=CC=C2)N(C)C CH$IUPAC: InChI=1S/C13H17N3O/c1-10-12(14(2)3)13(17)16(15(10)4)11-8-6-5-7-9-11/h5-9H,1-4H3 CH$LINK: CAS 58-15-1 CH$LINK: INCHIKEY RMMXTBMQSGEXHJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000087; Organic compounds; Organoheterocyclic compounds; Azoles; Pyrazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010142.txt b/BAFG/MSBNK-BAFG-CSL23111010142.txt index 99ad5cdc6f8..a4404c17f1a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010142.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010142.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(=O)N(N1C)C2=CC=CC=C2)N(C)C CH$IUPAC: InChI=1S/C13H17N3O/c1-10-12(14(2)3)13(17)16(15(10)4)11-8-6-5-7-9-11/h5-9H,1-4H3 CH$LINK: CAS 58-15-1 CH$LINK: INCHIKEY RMMXTBMQSGEXHJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000087; Organic compounds; Organoheterocyclic compounds; Azoles; Pyrazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010143.txt b/BAFG/MSBNK-BAFG-CSL23111010143.txt index 31efaf997a3..59f0688734c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010143.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010143.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(=O)N(N1C)C2=CC=CC=C2)N(C)C CH$IUPAC: InChI=1S/C13H17N3O/c1-10-12(14(2)3)13(17)16(15(10)4)11-8-6-5-7-9-11/h5-9H,1-4H3 CH$LINK: CAS 58-15-1 CH$LINK: INCHIKEY RMMXTBMQSGEXHJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000087; Organic compounds; Organoheterocyclic compounds; Azoles; Pyrazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010144.txt b/BAFG/MSBNK-BAFG-CSL23111010144.txt index 37a060fa6cf..164b77c32e2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010144.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010144.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(=O)N(N1C)C2=CC=CC=C2)N(C)C CH$IUPAC: InChI=1S/C13H17N3O/c1-10-12(14(2)3)13(17)16(15(10)4)11-8-6-5-7-9-11/h5-9H,1-4H3 CH$LINK: CAS 58-15-1 CH$LINK: INCHIKEY RMMXTBMQSGEXHJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000087; Organic compounds; Organoheterocyclic compounds; Azoles; Pyrazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010145.txt b/BAFG/MSBNK-BAFG-CSL23111010145.txt index aec5d4ce267..35578a3295d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010145.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010145.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(=O)N(N1C)C2=CC=CC=C2)N(C)C CH$IUPAC: InChI=1S/C13H17N3O/c1-10-12(14(2)3)13(17)16(15(10)4)11-8-6-5-7-9-11/h5-9H,1-4H3 CH$LINK: CAS 58-15-1 CH$LINK: INCHIKEY RMMXTBMQSGEXHJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000087; Organic compounds; Organoheterocyclic compounds; Azoles; Pyrazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010146.txt b/BAFG/MSBNK-BAFG-CSL23111010146.txt index caa201228ba..77445249f4f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010146.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010146.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(=O)N(N1C)C2=CC=CC=C2)N(C)C CH$IUPAC: InChI=1S/C13H17N3O/c1-10-12(14(2)3)13(17)16(15(10)4)11-8-6-5-7-9-11/h5-9H,1-4H3 CH$LINK: CAS 58-15-1 CH$LINK: INCHIKEY RMMXTBMQSGEXHJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000087; Organic compounds; Organoheterocyclic compounds; Azoles; Pyrazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010147.txt b/BAFG/MSBNK-BAFG-CSL23111010147.txt index cc76bc3b35f..468ce2cef31 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010147.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010147.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(=O)N(N1C)C2=CC=CC=C2)N(C)C CH$IUPAC: InChI=1S/C13H17N3O/c1-10-12(14(2)3)13(17)16(15(10)4)11-8-6-5-7-9-11/h5-9H,1-4H3 CH$LINK: CAS 58-15-1 CH$LINK: INCHIKEY RMMXTBMQSGEXHJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000087; Organic compounds; Organoheterocyclic compounds; Azoles; Pyrazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010148.txt b/BAFG/MSBNK-BAFG-CSL23111010148.txt index 9a30503e513..9adface473d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010148.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010148.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(=O)N(N1C)C2=CC=CC=C2)N(C)C CH$IUPAC: InChI=1S/C13H17N3O/c1-10-12(14(2)3)13(17)16(15(10)4)11-8-6-5-7-9-11/h5-9H,1-4H3 CH$LINK: CAS 58-15-1 CH$LINK: INCHIKEY RMMXTBMQSGEXHJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000087; Organic compounds; Organoheterocyclic compounds; Azoles; Pyrazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010149.txt b/BAFG/MSBNK-BAFG-CSL23111010149.txt index df7aa756b06..31a537c8a32 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010149.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010149.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(=O)N(N1C)C2=CC=CC=C2)N(C)C CH$IUPAC: InChI=1S/C13H17N3O/c1-10-12(14(2)3)13(17)16(15(10)4)11-8-6-5-7-9-11/h5-9H,1-4H3 CH$LINK: CAS 58-15-1 CH$LINK: INCHIKEY RMMXTBMQSGEXHJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000087; Organic compounds; Organoheterocyclic compounds; Azoles; Pyrazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010150.txt b/BAFG/MSBNK-BAFG-CSL23111010150.txt index 11b527adce9..0f3d5cd172a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010150.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010150.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(=O)N(N1C)C2=CC=CC=C2)N(C)C CH$IUPAC: InChI=1S/C13H17N3O/c1-10-12(14(2)3)13(17)16(15(10)4)11-8-6-5-7-9-11/h5-9H,1-4H3 CH$LINK: CAS 58-15-1 CH$LINK: INCHIKEY RMMXTBMQSGEXHJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000087; Organic compounds; Organoheterocyclic compounds; Azoles; Pyrazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010151.txt b/BAFG/MSBNK-BAFG-CSL23111010151.txt index d82f0670db1..01d8da9e287 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010151.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010151.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(=O)N(N1C)C2=CC=CC=C2)N(C)C CH$IUPAC: InChI=1S/C13H17N3O/c1-10-12(14(2)3)13(17)16(15(10)4)11-8-6-5-7-9-11/h5-9H,1-4H3 CH$LINK: CAS 58-15-1 CH$LINK: INCHIKEY RMMXTBMQSGEXHJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000087; Organic compounds; Organoheterocyclic compounds; Azoles; Pyrazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010152.txt b/BAFG/MSBNK-BAFG-CSL23111010152.txt index 0ac44918876..ce574bc6320 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010152.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010152.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(=O)N(N1C)C2=CC=CC=C2)N(C)C CH$IUPAC: InChI=1S/C13H17N3O/c1-10-12(14(2)3)13(17)16(15(10)4)11-8-6-5-7-9-11/h5-9H,1-4H3 CH$LINK: CAS 58-15-1 CH$LINK: INCHIKEY RMMXTBMQSGEXHJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000087; Organic compounds; Organoheterocyclic compounds; Azoles; Pyrazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010153.txt b/BAFG/MSBNK-BAFG-CSL23111010153.txt index e78432d1db2..46297678e25 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010153.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010153.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(=O)N(N1C)C2=CC=CC=C2)N(C)C CH$IUPAC: InChI=1S/C13H17N3O/c1-10-12(14(2)3)13(17)16(15(10)4)11-8-6-5-7-9-11/h5-9H,1-4H3 CH$LINK: CAS 58-15-1 CH$LINK: INCHIKEY RMMXTBMQSGEXHJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000087; Organic compounds; Organoheterocyclic compounds; Azoles; Pyrazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010154.txt b/BAFG/MSBNK-BAFG-CSL23111010154.txt index bd82d3bfaf0..98cba47e8db 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010154.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010154.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(=O)N(N1C)C2=CC=CC=C2)N(C)C CH$IUPAC: InChI=1S/C13H17N3O/c1-10-12(14(2)3)13(17)16(15(10)4)11-8-6-5-7-9-11/h5-9H,1-4H3 CH$LINK: CAS 58-15-1 CH$LINK: INCHIKEY RMMXTBMQSGEXHJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000087; Organic compounds; Organoheterocyclic compounds; Azoles; Pyrazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010155.txt b/BAFG/MSBNK-BAFG-CSL23111010155.txt index 6809c8d1f39..53649a0ed41 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010155.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010155.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(=O)N(N1C)C2=CC=CC=C2)N(C)C CH$IUPAC: InChI=1S/C13H17N3O/c1-10-12(14(2)3)13(17)16(15(10)4)11-8-6-5-7-9-11/h5-9H,1-4H3 CH$LINK: CAS 58-15-1 CH$LINK: INCHIKEY RMMXTBMQSGEXHJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000087; Organic compounds; Organoheterocyclic compounds; Azoles; Pyrazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010156.txt b/BAFG/MSBNK-BAFG-CSL23111010156.txt index 2b500e4253f..ef8ad505722 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010156.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010156.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)CCNC(=O)C1=CC(=C(C=C1OC)N)Cl CH$IUPAC: InChI=1S/C14H22ClN3O2/c1-4-18(5-2)7-6-17-14(19)10-8-11(15)12(16)9-13(10)20-3/h8-9H,4-7,16H2,1-3H3,(H,17,19) CH$LINK: CAS 364-62-5 CH$LINK: INCHIKEY TTWJBBZEZQICBI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004670; Organic compounds; Benzenoids; Phenol ethers; Aminophenyl ethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010157.txt b/BAFG/MSBNK-BAFG-CSL23111010157.txt index edb10b22ce9..2044569ea10 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010157.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010157.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)CCNC(=O)C1=CC(=C(C=C1OC)N)Cl CH$IUPAC: InChI=1S/C14H22ClN3O2/c1-4-18(5-2)7-6-17-14(19)10-8-11(15)12(16)9-13(10)20-3/h8-9H,4-7,16H2,1-3H3,(H,17,19) CH$LINK: CAS 364-62-5 CH$LINK: INCHIKEY TTWJBBZEZQICBI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004670; Organic compounds; Benzenoids; Phenol ethers; Aminophenyl ethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010158.txt b/BAFG/MSBNK-BAFG-CSL23111010158.txt index 137af01c0f0..e84918486f8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010158.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010158.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)CCNC(=O)C1=CC(=C(C=C1OC)N)Cl CH$IUPAC: InChI=1S/C14H22ClN3O2/c1-4-18(5-2)7-6-17-14(19)10-8-11(15)12(16)9-13(10)20-3/h8-9H,4-7,16H2,1-3H3,(H,17,19) CH$LINK: CAS 364-62-5 CH$LINK: INCHIKEY TTWJBBZEZQICBI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004670; Organic compounds; Benzenoids; Phenol ethers; Aminophenyl ethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010159.txt b/BAFG/MSBNK-BAFG-CSL23111010159.txt index 3e69a4bc42b..d2dfd2bffe3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010159.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010159.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)CCNC(=O)C1=CC(=C(C=C1OC)N)Cl CH$IUPAC: InChI=1S/C14H22ClN3O2/c1-4-18(5-2)7-6-17-14(19)10-8-11(15)12(16)9-13(10)20-3/h8-9H,4-7,16H2,1-3H3,(H,17,19) CH$LINK: CAS 364-62-5 CH$LINK: INCHIKEY TTWJBBZEZQICBI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004670; Organic compounds; Benzenoids; Phenol ethers; Aminophenyl ethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010160.txt b/BAFG/MSBNK-BAFG-CSL23111010160.txt index 19819d69b63..507652a3b53 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010160.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010160.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)CCNC(=O)C1=CC(=C(C=C1OC)N)Cl CH$IUPAC: InChI=1S/C14H22ClN3O2/c1-4-18(5-2)7-6-17-14(19)10-8-11(15)12(16)9-13(10)20-3/h8-9H,4-7,16H2,1-3H3,(H,17,19) CH$LINK: CAS 364-62-5 CH$LINK: INCHIKEY TTWJBBZEZQICBI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004670; Organic compounds; Benzenoids; Phenol ethers; Aminophenyl ethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010161.txt b/BAFG/MSBNK-BAFG-CSL23111010161.txt index 2490168c821..5a78b0a120b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010161.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010161.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)CCNC(=O)C1=CC(=C(C=C1OC)N)Cl CH$IUPAC: InChI=1S/C14H22ClN3O2/c1-4-18(5-2)7-6-17-14(19)10-8-11(15)12(16)9-13(10)20-3/h8-9H,4-7,16H2,1-3H3,(H,17,19) CH$LINK: CAS 364-62-5 CH$LINK: INCHIKEY TTWJBBZEZQICBI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004670; Organic compounds; Benzenoids; Phenol ethers; Aminophenyl ethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010162.txt b/BAFG/MSBNK-BAFG-CSL23111010162.txt index a6a06d0dbb7..3c9b8bf9f3b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010162.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010162.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)CCNC(=O)C1=CC(=C(C=C1OC)N)Cl CH$IUPAC: InChI=1S/C14H22ClN3O2/c1-4-18(5-2)7-6-17-14(19)10-8-11(15)12(16)9-13(10)20-3/h8-9H,4-7,16H2,1-3H3,(H,17,19) CH$LINK: CAS 364-62-5 CH$LINK: INCHIKEY TTWJBBZEZQICBI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004670; Organic compounds; Benzenoids; Phenol ethers; Aminophenyl ethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010163.txt b/BAFG/MSBNK-BAFG-CSL23111010163.txt index 16cc2ac2042..3b0434b3941 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010163.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010163.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)CCNC(=O)C1=CC(=C(C=C1OC)N)Cl CH$IUPAC: InChI=1S/C14H22ClN3O2/c1-4-18(5-2)7-6-17-14(19)10-8-11(15)12(16)9-13(10)20-3/h8-9H,4-7,16H2,1-3H3,(H,17,19) CH$LINK: CAS 364-62-5 CH$LINK: INCHIKEY TTWJBBZEZQICBI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004670; Organic compounds; Benzenoids; Phenol ethers; Aminophenyl ethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010164.txt b/BAFG/MSBNK-BAFG-CSL23111010164.txt index aa35de81f8c..12699fabf4b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010164.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010164.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)CCNC(=O)C1=CC(=C(C=C1OC)N)Cl CH$IUPAC: InChI=1S/C14H22ClN3O2/c1-4-18(5-2)7-6-17-14(19)10-8-11(15)12(16)9-13(10)20-3/h8-9H,4-7,16H2,1-3H3,(H,17,19) CH$LINK: CAS 364-62-5 CH$LINK: INCHIKEY TTWJBBZEZQICBI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004670; Organic compounds; Benzenoids; Phenol ethers; Aminophenyl ethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010165.txt b/BAFG/MSBNK-BAFG-CSL23111010165.txt index 75f4537f85e..8fbc3ed6713 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010165.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010165.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)CCNC(=O)C1=CC(=C(C=C1OC)N)Cl CH$IUPAC: InChI=1S/C14H22ClN3O2/c1-4-18(5-2)7-6-17-14(19)10-8-11(15)12(16)9-13(10)20-3/h8-9H,4-7,16H2,1-3H3,(H,17,19) CH$LINK: CAS 364-62-5 CH$LINK: INCHIKEY TTWJBBZEZQICBI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004670; Organic compounds; Benzenoids; Phenol ethers; Aminophenyl ethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010166.txt b/BAFG/MSBNK-BAFG-CSL23111010166.txt index 8260c3e015d..3839fe04313 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010166.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010166.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)CCNC(=O)C1=CC(=C(C=C1OC)N)Cl CH$IUPAC: InChI=1S/C14H22ClN3O2/c1-4-18(5-2)7-6-17-14(19)10-8-11(15)12(16)9-13(10)20-3/h8-9H,4-7,16H2,1-3H3,(H,17,19) CH$LINK: CAS 364-62-5 CH$LINK: INCHIKEY TTWJBBZEZQICBI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004670; Organic compounds; Benzenoids; Phenol ethers; Aminophenyl ethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010167.txt b/BAFG/MSBNK-BAFG-CSL23111010167.txt index 39ebae6f969..8e00ca15c49 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010167.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010167.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)CCNC(=O)C1=CC(=C(C=C1OC)N)Cl CH$IUPAC: InChI=1S/C14H22ClN3O2/c1-4-18(5-2)7-6-17-14(19)10-8-11(15)12(16)9-13(10)20-3/h8-9H,4-7,16H2,1-3H3,(H,17,19) CH$LINK: CAS 364-62-5 CH$LINK: INCHIKEY TTWJBBZEZQICBI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004670; Organic compounds; Benzenoids; Phenol ethers; Aminophenyl ethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010168.txt b/BAFG/MSBNK-BAFG-CSL23111010168.txt index c049b05a562..0e2a6898bb9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010168.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010168.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)CCNC(=O)C1=CC(=C(C=C1OC)N)Cl CH$IUPAC: InChI=1S/C14H22ClN3O2/c1-4-18(5-2)7-6-17-14(19)10-8-11(15)12(16)9-13(10)20-3/h8-9H,4-7,16H2,1-3H3,(H,17,19) CH$LINK: CAS 364-62-5 CH$LINK: INCHIKEY TTWJBBZEZQICBI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004670; Organic compounds; Benzenoids; Phenol ethers; Aminophenyl ethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010169.txt b/BAFG/MSBNK-BAFG-CSL23111010169.txt index 2ecc47d7f8d..3f65aa4d7e5 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010169.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010169.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)CCNC(=O)C1=CC(=C(C=C1OC)N)Cl CH$IUPAC: InChI=1S/C14H22ClN3O2/c1-4-18(5-2)7-6-17-14(19)10-8-11(15)12(16)9-13(10)20-3/h8-9H,4-7,16H2,1-3H3,(H,17,19) CH$LINK: CAS 364-62-5 CH$LINK: INCHIKEY TTWJBBZEZQICBI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004670; Organic compounds; Benzenoids; Phenol ethers; Aminophenyl ethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010170.txt b/BAFG/MSBNK-BAFG-CSL23111010170.txt index 1f32e049b81..22e3f0dadbd 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010170.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010170.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)CCNC(=O)C1=CC(=C(C=C1OC)N)Cl CH$IUPAC: InChI=1S/C14H22ClN3O2/c1-4-18(5-2)7-6-17-14(19)10-8-11(15)12(16)9-13(10)20-3/h8-9H,4-7,16H2,1-3H3,(H,17,19) CH$LINK: CAS 364-62-5 CH$LINK: INCHIKEY TTWJBBZEZQICBI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004670; Organic compounds; Benzenoids; Phenol ethers; Aminophenyl ethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010171.txt b/BAFG/MSBNK-BAFG-CSL23111010171.txt index 188e963b00e..28469147e3f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010171.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010171.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)CCNC(=O)C1=CC(=C(C=C1OC)N)Cl CH$IUPAC: InChI=1S/C14H22ClN3O2/c1-4-18(5-2)7-6-17-14(19)10-8-11(15)12(16)9-13(10)20-3/h8-9H,4-7,16H2,1-3H3,(H,17,19) CH$LINK: CAS 364-62-5 CH$LINK: INCHIKEY TTWJBBZEZQICBI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004670; Organic compounds; Benzenoids; Phenol ethers; Aminophenyl ethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010172.txt b/BAFG/MSBNK-BAFG-CSL23111010172.txt index d870552595e..6a688be9c94 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010172.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010172.txt @@ -15,6 +15,7 @@ CH$SMILES: c1ccc2c(c1)nnn2O CH$IUPAC: InChI=1S/C6H5N3O/c10-9-6-4-2-1-3-5(6)7-8-9/h1-4,10H CH$LINK: CAS 2592-95-2 CH$LINK: INCHIKEY ASOKPJOREAFHNY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000315; Organic compounds; Organoheterocyclic compounds; Benzotriazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010173.txt b/BAFG/MSBNK-BAFG-CSL23111010173.txt index 0af8d3dbca3..7d5b2bb20b2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010173.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010173.txt @@ -15,6 +15,7 @@ CH$SMILES: c1ccc2c(c1)nnn2O CH$IUPAC: InChI=1S/C6H5N3O/c10-9-6-4-2-1-3-5(6)7-8-9/h1-4,10H CH$LINK: CAS 2592-95-2 CH$LINK: INCHIKEY ASOKPJOREAFHNY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000315; Organic compounds; Organoheterocyclic compounds; Benzotriazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010174.txt b/BAFG/MSBNK-BAFG-CSL23111010174.txt index 8358e103a9f..47f58f44caa 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010174.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010174.txt @@ -15,6 +15,7 @@ CH$SMILES: c1ccc2c(c1)nnn2O CH$IUPAC: InChI=1S/C6H5N3O/c10-9-6-4-2-1-3-5(6)7-8-9/h1-4,10H CH$LINK: CAS 2592-95-2 CH$LINK: INCHIKEY ASOKPJOREAFHNY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000315; Organic compounds; Organoheterocyclic compounds; Benzotriazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010175.txt b/BAFG/MSBNK-BAFG-CSL23111010175.txt index f7c243f5e43..6424c4ab675 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010175.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010175.txt @@ -15,6 +15,7 @@ CH$SMILES: c1ccc2c(c1)nnn2O CH$IUPAC: InChI=1S/C6H5N3O/c10-9-6-4-2-1-3-5(6)7-8-9/h1-4,10H CH$LINK: CAS 2592-95-2 CH$LINK: INCHIKEY ASOKPJOREAFHNY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000315; Organic compounds; Organoheterocyclic compounds; Benzotriazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010176.txt b/BAFG/MSBNK-BAFG-CSL23111010176.txt index c5b51c4f563..c57796afb45 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010176.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010176.txt @@ -15,6 +15,7 @@ CH$SMILES: c1ccc2c(c1)nnn2O CH$IUPAC: InChI=1S/C6H5N3O/c10-9-6-4-2-1-3-5(6)7-8-9/h1-4,10H CH$LINK: CAS 2592-95-2 CH$LINK: INCHIKEY ASOKPJOREAFHNY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000315; Organic compounds; Organoheterocyclic compounds; Benzotriazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010177.txt b/BAFG/MSBNK-BAFG-CSL23111010177.txt index eabff379a31..996ba041356 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010177.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010177.txt @@ -15,6 +15,7 @@ CH$SMILES: c1ccc2c(c1)nnn2O CH$IUPAC: InChI=1S/C6H5N3O/c10-9-6-4-2-1-3-5(6)7-8-9/h1-4,10H CH$LINK: CAS 2592-95-2 CH$LINK: INCHIKEY ASOKPJOREAFHNY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000315; Organic compounds; Organoheterocyclic compounds; Benzotriazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010178.txt b/BAFG/MSBNK-BAFG-CSL23111010178.txt index 0910efc49bd..c7b1c3a11c7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010178.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010178.txt @@ -15,6 +15,7 @@ CH$SMILES: c1ccc2c(c1)nnn2O CH$IUPAC: InChI=1S/C6H5N3O/c10-9-6-4-2-1-3-5(6)7-8-9/h1-4,10H CH$LINK: CAS 2592-95-2 CH$LINK: INCHIKEY ASOKPJOREAFHNY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000315; Organic compounds; Organoheterocyclic compounds; Benzotriazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010179.txt b/BAFG/MSBNK-BAFG-CSL23111010179.txt index d5b51030379..8305bba171c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010179.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010179.txt @@ -15,6 +15,7 @@ CH$SMILES: c1ccc2c(c1)nnn2O CH$IUPAC: InChI=1S/C6H5N3O/c10-9-6-4-2-1-3-5(6)7-8-9/h1-4,10H CH$LINK: CAS 2592-95-2 CH$LINK: INCHIKEY ASOKPJOREAFHNY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000315; Organic compounds; Organoheterocyclic compounds; Benzotriazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010180.txt b/BAFG/MSBNK-BAFG-CSL23111010180.txt index eeb704a380f..b3daf49ab8a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010180.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010180.txt @@ -15,6 +15,7 @@ CH$SMILES: c1ccc2c(c1)nnn2O CH$IUPAC: InChI=1S/C6H5N3O/c10-9-6-4-2-1-3-5(6)7-8-9/h1-4,10H CH$LINK: CAS 2592-95-2 CH$LINK: INCHIKEY ASOKPJOREAFHNY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000315; Organic compounds; Organoheterocyclic compounds; Benzotriazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010181.txt b/BAFG/MSBNK-BAFG-CSL23111010181.txt index e055764c1b7..0c3a1eb5ea5 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010181.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010181.txt @@ -15,6 +15,7 @@ CH$SMILES: c1ccc2c(c1)nnn2O CH$IUPAC: InChI=1S/C6H5N3O/c10-9-6-4-2-1-3-5(6)7-8-9/h1-4,10H CH$LINK: CAS 2592-95-2 CH$LINK: INCHIKEY ASOKPJOREAFHNY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000315; Organic compounds; Organoheterocyclic compounds; Benzotriazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010182.txt b/BAFG/MSBNK-BAFG-CSL23111010182.txt index 598c1e2cc37..6df15c562a5 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010182.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010182.txt @@ -15,6 +15,7 @@ CH$SMILES: c1ccc2c(c1)nnn2O CH$IUPAC: InChI=1S/C6H5N3O/c10-9-6-4-2-1-3-5(6)7-8-9/h1-4,10H CH$LINK: CAS 2592-95-2 CH$LINK: INCHIKEY ASOKPJOREAFHNY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000315; Organic compounds; Organoheterocyclic compounds; Benzotriazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010183.txt b/BAFG/MSBNK-BAFG-CSL23111010183.txt index 31f7eeeaeb7..b92d7814aac 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010183.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010183.txt @@ -15,6 +15,7 @@ CH$SMILES: c1ccc2c(c1)nnn2O CH$IUPAC: InChI=1S/C6H5N3O/c10-9-6-4-2-1-3-5(6)7-8-9/h1-4,10H CH$LINK: CAS 2592-95-2 CH$LINK: INCHIKEY ASOKPJOREAFHNY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000315; Organic compounds; Organoheterocyclic compounds; Benzotriazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010184.txt b/BAFG/MSBNK-BAFG-CSL23111010184.txt index a1e3c4fc51b..831e1479aea 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010184.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010184.txt @@ -15,6 +15,7 @@ CH$SMILES: c1ccc2c(c1)nnn2O CH$IUPAC: InChI=1S/C6H5N3O/c10-9-6-4-2-1-3-5(6)7-8-9/h1-4,10H CH$LINK: CAS 2592-95-2 CH$LINK: INCHIKEY ASOKPJOREAFHNY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000315; Organic compounds; Organoheterocyclic compounds; Benzotriazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010185.txt b/BAFG/MSBNK-BAFG-CSL23111010185.txt index 002c6cf08b9..9dd359fc279 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010185.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010185.txt @@ -15,6 +15,7 @@ CH$SMILES: c1ccc2c(c1)nnn2O CH$IUPAC: InChI=1S/C6H5N3O/c10-9-6-4-2-1-3-5(6)7-8-9/h1-4,10H CH$LINK: CAS 2592-95-2 CH$LINK: INCHIKEY ASOKPJOREAFHNY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000315; Organic compounds; Organoheterocyclic compounds; Benzotriazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010186.txt b/BAFG/MSBNK-BAFG-CSL23111010186.txt index 45508ea73de..d63324cede2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010186.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010186.txt @@ -15,6 +15,7 @@ CH$SMILES: c1ccc2c(c1)nnn2O CH$IUPAC: InChI=1S/C6H5N3O/c10-9-6-4-2-1-3-5(6)7-8-9/h1-4,10H CH$LINK: CAS 2592-95-2 CH$LINK: INCHIKEY ASOKPJOREAFHNY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000315; Organic compounds; Organoheterocyclic compounds; Benzotriazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010187.txt b/BAFG/MSBNK-BAFG-CSL23111010187.txt index 80f1c65c2c6..c9de79f4972 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010187.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010187.txt @@ -15,6 +15,7 @@ CH$SMILES: c1ccc2c(c1)nnn2O CH$IUPAC: InChI=1S/C6H5N3O/c10-9-6-4-2-1-3-5(6)7-8-9/h1-4,10H CH$LINK: CAS 2592-95-2 CH$LINK: INCHIKEY ASOKPJOREAFHNY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000315; Organic compounds; Organoheterocyclic compounds; Benzotriazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010188.txt b/BAFG/MSBNK-BAFG-CSL23111010188.txt index 2e15280a515..32d1ef8bf0d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010188.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010188.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C20H20P/c1-2-21(18-12-6-3-7-13-18,19-14-8-4-9-15-19)20-16-10-5-11-17-20/h3-17H,2H2,1H3/q+1 CH$LINK: CAS 39895-79-9 CH$LINK: INCHIKEY GELSOTNVVKOYAW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010189.txt b/BAFG/MSBNK-BAFG-CSL23111010189.txt index d8022eb17db..b68c41fa16a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010189.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010189.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C20H20P/c1-2-21(18-12-6-3-7-13-18,19-14-8-4-9-15-19)20-16-10-5-11-17-20/h3-17H,2H2,1H3/q+1 CH$LINK: CAS 39895-79-9 CH$LINK: INCHIKEY GELSOTNVVKOYAW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010190.txt b/BAFG/MSBNK-BAFG-CSL23111010190.txt index 1fb250e75f3..b780dcc3aca 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010190.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010190.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C20H20P/c1-2-21(18-12-6-3-7-13-18,19-14-8-4-9-15-19)20-16-10-5-11-17-20/h3-17H,2H2,1H3/q+1 CH$LINK: CAS 39895-79-9 CH$LINK: INCHIKEY GELSOTNVVKOYAW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010191.txt b/BAFG/MSBNK-BAFG-CSL23111010191.txt index f0d28fdf33e..0a990d17a7e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010191.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010191.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C20H20P/c1-2-21(18-12-6-3-7-13-18,19-14-8-4-9-15-19)20-16-10-5-11-17-20/h3-17H,2H2,1H3/q+1 CH$LINK: CAS 39895-79-9 CH$LINK: INCHIKEY GELSOTNVVKOYAW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010192.txt b/BAFG/MSBNK-BAFG-CSL23111010192.txt index bcd6fe4ce73..d005e3df950 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010192.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010192.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C20H20P/c1-2-21(18-12-6-3-7-13-18,19-14-8-4-9-15-19)20-16-10-5-11-17-20/h3-17H,2H2,1H3/q+1 CH$LINK: CAS 39895-79-9 CH$LINK: INCHIKEY GELSOTNVVKOYAW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010193.txt b/BAFG/MSBNK-BAFG-CSL23111010193.txt index 7ab93aa5a84..ecd8d36d916 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010193.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010193.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C20H20P/c1-2-21(18-12-6-3-7-13-18,19-14-8-4-9-15-19)20-16-10-5-11-17-20/h3-17H,2H2,1H3/q+1 CH$LINK: CAS 39895-79-9 CH$LINK: INCHIKEY GELSOTNVVKOYAW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010194.txt b/BAFG/MSBNK-BAFG-CSL23111010194.txt index 4fc3fff9929..bbb5dc57bc8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010194.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010194.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C20H20P/c1-2-21(18-12-6-3-7-13-18,19-14-8-4-9-15-19)20-16-10-5-11-17-20/h3-17H,2H2,1H3/q+1 CH$LINK: CAS 39895-79-9 CH$LINK: INCHIKEY GELSOTNVVKOYAW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010195.txt b/BAFG/MSBNK-BAFG-CSL23111010195.txt index 30d4f671b6f..99a214ce29b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010195.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010195.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C20H20P/c1-2-21(18-12-6-3-7-13-18,19-14-8-4-9-15-19)20-16-10-5-11-17-20/h3-17H,2H2,1H3/q+1 CH$LINK: CAS 39895-79-9 CH$LINK: INCHIKEY GELSOTNVVKOYAW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010196.txt b/BAFG/MSBNK-BAFG-CSL23111010196.txt index 4ed9bf181f5..d2fa2c3dfb3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010196.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010196.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C20H20P/c1-2-21(18-12-6-3-7-13-18,19-14-8-4-9-15-19)20-16-10-5-11-17-20/h3-17H,2H2,1H3/q+1 CH$LINK: CAS 39895-79-9 CH$LINK: INCHIKEY GELSOTNVVKOYAW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010197.txt b/BAFG/MSBNK-BAFG-CSL23111010197.txt index 16b6f1c1e46..b705006f5a6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010197.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010197.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C20H20P/c1-2-21(18-12-6-3-7-13-18,19-14-8-4-9-15-19)20-16-10-5-11-17-20/h3-17H,2H2,1H3/q+1 CH$LINK: CAS 39895-79-9 CH$LINK: INCHIKEY GELSOTNVVKOYAW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010198.txt b/BAFG/MSBNK-BAFG-CSL23111010198.txt index c877994f27d..cbda6486f4e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010198.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010198.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C20H20P/c1-2-21(18-12-6-3-7-13-18,19-14-8-4-9-15-19)20-16-10-5-11-17-20/h3-17H,2H2,1H3/q+1 CH$LINK: CAS 39895-79-9 CH$LINK: INCHIKEY GELSOTNVVKOYAW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010199.txt b/BAFG/MSBNK-BAFG-CSL23111010199.txt index 6c139c573b3..614cd52e498 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010199.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010199.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C20H20P/c1-2-21(18-12-6-3-7-13-18,19-14-8-4-9-15-19)20-16-10-5-11-17-20/h3-17H,2H2,1H3/q+1 CH$LINK: CAS 39895-79-9 CH$LINK: INCHIKEY GELSOTNVVKOYAW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010200.txt b/BAFG/MSBNK-BAFG-CSL23111010200.txt index 48a28023f20..cb3a37dc89b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010200.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010200.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C20H20P/c1-2-21(18-12-6-3-7-13-18,19-14-8-4-9-15-19)20-16-10-5-11-17-20/h3-17H,2H2,1H3/q+1 CH$LINK: CAS 39895-79-9 CH$LINK: INCHIKEY GELSOTNVVKOYAW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010201.txt b/BAFG/MSBNK-BAFG-CSL23111010201.txt index 8547fde5a18..ab2cb022fe4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010201.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010201.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C20H20P/c1-2-21(18-12-6-3-7-13-18,19-14-8-4-9-15-19)20-16-10-5-11-17-20/h3-17H,2H2,1H3/q+1 CH$LINK: CAS 39895-79-9 CH$LINK: INCHIKEY GELSOTNVVKOYAW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010202.txt b/BAFG/MSBNK-BAFG-CSL23111010202.txt index a67919973ad..066e4868b49 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010202.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010202.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C20H20P/c1-2-21(18-12-6-3-7-13-18,19-14-8-4-9-15-19)20-16-10-5-11-17-20/h3-17H,2H2,1H3/q+1 CH$LINK: CAS 39895-79-9 CH$LINK: INCHIKEY GELSOTNVVKOYAW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010203.txt b/BAFG/MSBNK-BAFG-CSL23111010203.txt index eac9ac3f258..ff8b55d9036 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010203.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010203.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C20H20P/c1-2-21(18-12-6-3-7-13-18,19-14-8-4-9-15-19)20-16-10-5-11-17-20/h3-17H,2H2,1H3/q+1 CH$LINK: CAS 39895-79-9 CH$LINK: INCHIKEY GELSOTNVVKOYAW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010204.txt b/BAFG/MSBNK-BAFG-CSL23111010204.txt index 11859692e60..916e78919ca 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010204.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010204.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(=O)NC1=CC=CC=C1OC CH$IUPAC: InChI=1S/C9H11NO2/c1-7(11)10-8-5-3-4-6-9(8)12-2/h3-6H,1-2H3,(H,10,11) CH$LINK: CAS 93-26-5 CH$LINK: INCHIKEY FGOFNVXHDGQVBG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010205.txt b/BAFG/MSBNK-BAFG-CSL23111010205.txt index 8a8421d0c52..e9764c0b361 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010205.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010205.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(=O)NC1=CC=CC=C1OC CH$IUPAC: InChI=1S/C9H11NO2/c1-7(11)10-8-5-3-4-6-9(8)12-2/h3-6H,1-2H3,(H,10,11) CH$LINK: CAS 93-26-5 CH$LINK: INCHIKEY FGOFNVXHDGQVBG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010206.txt b/BAFG/MSBNK-BAFG-CSL23111010206.txt index f729da75553..a5526426684 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010206.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010206.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(=O)NC1=CC=CC=C1OC CH$IUPAC: InChI=1S/C9H11NO2/c1-7(11)10-8-5-3-4-6-9(8)12-2/h3-6H,1-2H3,(H,10,11) CH$LINK: CAS 93-26-5 CH$LINK: INCHIKEY FGOFNVXHDGQVBG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010207.txt b/BAFG/MSBNK-BAFG-CSL23111010207.txt index 9ac867ae728..7b1d9ecf242 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010207.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010207.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(=O)NC1=CC=CC=C1OC CH$IUPAC: InChI=1S/C9H11NO2/c1-7(11)10-8-5-3-4-6-9(8)12-2/h3-6H,1-2H3,(H,10,11) CH$LINK: CAS 93-26-5 CH$LINK: INCHIKEY FGOFNVXHDGQVBG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010208.txt b/BAFG/MSBNK-BAFG-CSL23111010208.txt index 63e31d69bd6..0fe82d43060 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010208.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010208.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(=O)NC1=CC=CC=C1OC CH$IUPAC: InChI=1S/C9H11NO2/c1-7(11)10-8-5-3-4-6-9(8)12-2/h3-6H,1-2H3,(H,10,11) CH$LINK: CAS 93-26-5 CH$LINK: INCHIKEY FGOFNVXHDGQVBG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010209.txt b/BAFG/MSBNK-BAFG-CSL23111010209.txt index 7bf12562587..b7409295a77 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010209.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010209.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(=O)NC1=CC=CC=C1OC CH$IUPAC: InChI=1S/C9H11NO2/c1-7(11)10-8-5-3-4-6-9(8)12-2/h3-6H,1-2H3,(H,10,11) CH$LINK: CAS 93-26-5 CH$LINK: INCHIKEY FGOFNVXHDGQVBG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010210.txt b/BAFG/MSBNK-BAFG-CSL23111010210.txt index c205cb1bf48..48be8be884e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010210.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010210.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(=O)NC1=CC=CC=C1OC CH$IUPAC: InChI=1S/C9H11NO2/c1-7(11)10-8-5-3-4-6-9(8)12-2/h3-6H,1-2H3,(H,10,11) CH$LINK: CAS 93-26-5 CH$LINK: INCHIKEY FGOFNVXHDGQVBG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010211.txt b/BAFG/MSBNK-BAFG-CSL23111010211.txt index 155de2b6f5b..d8cb8052b4a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010211.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010211.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(=O)NC1=CC=CC=C1OC CH$IUPAC: InChI=1S/C9H11NO2/c1-7(11)10-8-5-3-4-6-9(8)12-2/h3-6H,1-2H3,(H,10,11) CH$LINK: CAS 93-26-5 CH$LINK: INCHIKEY FGOFNVXHDGQVBG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010212.txt b/BAFG/MSBNK-BAFG-CSL23111010212.txt index baef81d6044..ad242b49684 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010212.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010212.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(=O)NC1=CC=CC=C1OC CH$IUPAC: InChI=1S/C9H11NO2/c1-7(11)10-8-5-3-4-6-9(8)12-2/h3-6H,1-2H3,(H,10,11) CH$LINK: CAS 93-26-5 CH$LINK: INCHIKEY FGOFNVXHDGQVBG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010213.txt b/BAFG/MSBNK-BAFG-CSL23111010213.txt index 716b8bddfd5..40743c095e7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010213.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010213.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(=O)NC1=CC=CC=C1OC CH$IUPAC: InChI=1S/C9H11NO2/c1-7(11)10-8-5-3-4-6-9(8)12-2/h3-6H,1-2H3,(H,10,11) CH$LINK: CAS 93-26-5 CH$LINK: INCHIKEY FGOFNVXHDGQVBG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010214.txt b/BAFG/MSBNK-BAFG-CSL23111010214.txt index 0c383ba430c..0ee9ddacbcd 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010214.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010214.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(=O)NC1=CC=CC=C1OC CH$IUPAC: InChI=1S/C9H11NO2/c1-7(11)10-8-5-3-4-6-9(8)12-2/h3-6H,1-2H3,(H,10,11) CH$LINK: CAS 93-26-5 CH$LINK: INCHIKEY FGOFNVXHDGQVBG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010215.txt b/BAFG/MSBNK-BAFG-CSL23111010215.txt index 0df42006e6b..54fbb535cff 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010215.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010215.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(=O)NC1=CC=CC=C1OC CH$IUPAC: InChI=1S/C9H11NO2/c1-7(11)10-8-5-3-4-6-9(8)12-2/h3-6H,1-2H3,(H,10,11) CH$LINK: CAS 93-26-5 CH$LINK: INCHIKEY FGOFNVXHDGQVBG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010216.txt b/BAFG/MSBNK-BAFG-CSL23111010216.txt index a34bc2c52fb..136f5c9e4f6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010216.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010216.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(=O)NC1=CC=CC=C1OC CH$IUPAC: InChI=1S/C9H11NO2/c1-7(11)10-8-5-3-4-6-9(8)12-2/h3-6H,1-2H3,(H,10,11) CH$LINK: CAS 93-26-5 CH$LINK: INCHIKEY FGOFNVXHDGQVBG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010217.txt b/BAFG/MSBNK-BAFG-CSL23111010217.txt index 75d7cadaf2c..0c27a0b6717 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010217.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010217.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(=O)NC1=CC=CC=C1OC CH$IUPAC: InChI=1S/C9H11NO2/c1-7(11)10-8-5-3-4-6-9(8)12-2/h3-6H,1-2H3,(H,10,11) CH$LINK: CAS 93-26-5 CH$LINK: INCHIKEY FGOFNVXHDGQVBG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010218.txt b/BAFG/MSBNK-BAFG-CSL23111010218.txt index deb5b22bd27..1f28069dfb0 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010218.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010218.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(=O)NC1=CC=CC=C1OC CH$IUPAC: InChI=1S/C9H11NO2/c1-7(11)10-8-5-3-4-6-9(8)12-2/h3-6H,1-2H3,(H,10,11) CH$LINK: CAS 93-26-5 CH$LINK: INCHIKEY FGOFNVXHDGQVBG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010219.txt b/BAFG/MSBNK-BAFG-CSL23111010219.txt index 7e263ef594c..751f060fd3e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010219.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010219.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(=O)NC1=CC=CC=C1OC CH$IUPAC: InChI=1S/C9H11NO2/c1-7(11)10-8-5-3-4-6-9(8)12-2/h3-6H,1-2H3,(H,10,11) CH$LINK: CAS 93-26-5 CH$LINK: INCHIKEY FGOFNVXHDGQVBG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010220.txt b/BAFG/MSBNK-BAFG-CSL23111010220.txt index 176a3e5c0f7..7c12f8b41cc 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010220.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010220.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@@]1([C@H]2[C@@H]([C@H]3[C@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC= CH$IUPAC: InChI=1S/C22H24N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,12-14,17,25-26,28,30,32-33H,1-3H3,(H2,23,31)/t12-,13-,14-,17+,21-,22+/m1/s1 CH$LINK: CAS 14206-58-7 CH$LINK: INCHIKEY OWFJMIVZYSDULZ-DVJPNYBFSA-N +CH$LINK: ChemOnt CHEMONTID:0000181; Organic compounds; Phenylpropanoids and polyketides; Tetracyclines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010221.txt b/BAFG/MSBNK-BAFG-CSL23111010221.txt index 614d6cb9a00..71e56f6d96e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010221.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010221.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@@]1([C@H]2[C@@H]([C@H]3[C@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC= CH$IUPAC: InChI=1S/C22H24N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,12-14,17,25-26,28,30,32-33H,1-3H3,(H2,23,31)/t12-,13-,14-,17+,21-,22+/m1/s1 CH$LINK: CAS 14206-58-7 CH$LINK: INCHIKEY OWFJMIVZYSDULZ-DVJPNYBFSA-N +CH$LINK: ChemOnt CHEMONTID:0000181; Organic compounds; Phenylpropanoids and polyketides; Tetracyclines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010222.txt b/BAFG/MSBNK-BAFG-CSL23111010222.txt index 3859a4ac840..74dc15bd5a0 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010222.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010222.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@@]1([C@H]2[C@@H]([C@H]3[C@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC= CH$IUPAC: InChI=1S/C22H24N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,12-14,17,25-26,28,30,32-33H,1-3H3,(H2,23,31)/t12-,13-,14-,17+,21-,22+/m1/s1 CH$LINK: CAS 14206-58-7 CH$LINK: INCHIKEY OWFJMIVZYSDULZ-DVJPNYBFSA-N +CH$LINK: ChemOnt CHEMONTID:0000181; Organic compounds; Phenylpropanoids and polyketides; Tetracyclines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010223.txt b/BAFG/MSBNK-BAFG-CSL23111010223.txt index 955414e98a5..5abc8762805 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010223.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010223.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@@]1([C@H]2[C@@H]([C@H]3[C@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC= CH$IUPAC: InChI=1S/C22H24N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,12-14,17,25-26,28,30,32-33H,1-3H3,(H2,23,31)/t12-,13-,14-,17+,21-,22+/m1/s1 CH$LINK: CAS 14206-58-7 CH$LINK: INCHIKEY OWFJMIVZYSDULZ-DVJPNYBFSA-N +CH$LINK: ChemOnt CHEMONTID:0000181; Organic compounds; Phenylpropanoids and polyketides; Tetracyclines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010224.txt b/BAFG/MSBNK-BAFG-CSL23111010224.txt index 690d081d2de..a2b3d8340a3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010224.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010224.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@@]1([C@H]2[C@@H]([C@H]3[C@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC= CH$IUPAC: InChI=1S/C22H24N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,12-14,17,25-26,28,30,32-33H,1-3H3,(H2,23,31)/t12-,13-,14-,17+,21-,22+/m1/s1 CH$LINK: CAS 14206-58-7 CH$LINK: INCHIKEY OWFJMIVZYSDULZ-DVJPNYBFSA-N +CH$LINK: ChemOnt CHEMONTID:0000181; Organic compounds; Phenylpropanoids and polyketides; Tetracyclines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010225.txt b/BAFG/MSBNK-BAFG-CSL23111010225.txt index 263d49b7cdb..d01b5147b73 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010225.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010225.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@@]1([C@H]2[C@@H]([C@H]3[C@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC= CH$IUPAC: InChI=1S/C22H24N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,12-14,17,25-26,28,30,32-33H,1-3H3,(H2,23,31)/t12-,13-,14-,17+,21-,22+/m1/s1 CH$LINK: CAS 14206-58-7 CH$LINK: INCHIKEY OWFJMIVZYSDULZ-DVJPNYBFSA-N +CH$LINK: ChemOnt CHEMONTID:0000181; Organic compounds; Phenylpropanoids and polyketides; Tetracyclines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010226.txt b/BAFG/MSBNK-BAFG-CSL23111010226.txt index 97830f55a19..5f02ff1c16a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010226.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010226.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@@]1([C@H]2[C@@H]([C@H]3[C@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC= CH$IUPAC: InChI=1S/C22H24N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,12-14,17,25-26,28,30,32-33H,1-3H3,(H2,23,31)/t12-,13-,14-,17+,21-,22+/m1/s1 CH$LINK: CAS 14206-58-7 CH$LINK: INCHIKEY OWFJMIVZYSDULZ-DVJPNYBFSA-N +CH$LINK: ChemOnt CHEMONTID:0000181; Organic compounds; Phenylpropanoids and polyketides; Tetracyclines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010227.txt b/BAFG/MSBNK-BAFG-CSL23111010227.txt index c752a6e8948..3455cf419fd 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010227.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010227.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)NN=C3C=CC(=O)C(=C3)C(=O)O CH$IUPAC: InChI=1S/C18H14N4O5S/c23-16-9-6-13(11-15(16)18(24)25)21-20-12-4-7-14(8-5-12)28(26,27)22-17-3-1-2-10-19-17/h1-11,20H,(H,19,22)(H,24,25) CH$LINK: CAS 599-79-1 CH$LINK: INCHIKEY OQANPHBRHBJGNZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010228.txt b/BAFG/MSBNK-BAFG-CSL23111010228.txt index b300a5d373c..ea065bd0fb5 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010228.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010228.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)NN=C3C=CC(=O)C(=C3)C(=O)O CH$IUPAC: InChI=1S/C18H14N4O5S/c23-16-9-6-13(11-15(16)18(24)25)21-20-12-4-7-14(8-5-12)28(26,27)22-17-3-1-2-10-19-17/h1-11,20H,(H,19,22)(H,24,25) CH$LINK: CAS 599-79-1 CH$LINK: INCHIKEY OQANPHBRHBJGNZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010229.txt b/BAFG/MSBNK-BAFG-CSL23111010229.txt index 752b9d15d0e..8b33b1879f7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010229.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010229.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)NN=C3C=CC(=O)C(=C3)C(=O)O CH$IUPAC: InChI=1S/C18H14N4O5S/c23-16-9-6-13(11-15(16)18(24)25)21-20-12-4-7-14(8-5-12)28(26,27)22-17-3-1-2-10-19-17/h1-11,20H,(H,19,22)(H,24,25) CH$LINK: CAS 599-79-1 CH$LINK: INCHIKEY OQANPHBRHBJGNZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010230.txt b/BAFG/MSBNK-BAFG-CSL23111010230.txt index 44398b4e977..0472da72bbe 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010230.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010230.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)NN=C3C=CC(=O)C(=C3)C(=O)O CH$IUPAC: InChI=1S/C18H14N4O5S/c23-16-9-6-13(11-15(16)18(24)25)21-20-12-4-7-14(8-5-12)28(26,27)22-17-3-1-2-10-19-17/h1-11,20H,(H,19,22)(H,24,25) CH$LINK: CAS 599-79-1 CH$LINK: INCHIKEY OQANPHBRHBJGNZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010231.txt b/BAFG/MSBNK-BAFG-CSL23111010231.txt index 8fbaa803dea..baa73dee600 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010231.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010231.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)NN=C3C=CC(=O)C(=C3)C(=O)O CH$IUPAC: InChI=1S/C18H14N4O5S/c23-16-9-6-13(11-15(16)18(24)25)21-20-12-4-7-14(8-5-12)28(26,27)22-17-3-1-2-10-19-17/h1-11,20H,(H,19,22)(H,24,25) CH$LINK: CAS 599-79-1 CH$LINK: INCHIKEY OQANPHBRHBJGNZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010232.txt b/BAFG/MSBNK-BAFG-CSL23111010232.txt index 7b0a35e25a1..487eee8db9b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010232.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010232.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)NN=C3C=CC(=O)C(=C3)C(=O)O CH$IUPAC: InChI=1S/C18H14N4O5S/c23-16-9-6-13(11-15(16)18(24)25)21-20-12-4-7-14(8-5-12)28(26,27)22-17-3-1-2-10-19-17/h1-11,20H,(H,19,22)(H,24,25) CH$LINK: CAS 599-79-1 CH$LINK: INCHIKEY OQANPHBRHBJGNZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010233.txt b/BAFG/MSBNK-BAFG-CSL23111010233.txt index 3027a092e85..e3db73b266c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010233.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010233.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)NN=C3C=CC(=O)C(=C3)C(=O)O CH$IUPAC: InChI=1S/C18H14N4O5S/c23-16-9-6-13(11-15(16)18(24)25)21-20-12-4-7-14(8-5-12)28(26,27)22-17-3-1-2-10-19-17/h1-11,20H,(H,19,22)(H,24,25) CH$LINK: CAS 599-79-1 CH$LINK: INCHIKEY OQANPHBRHBJGNZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010234.txt b/BAFG/MSBNK-BAFG-CSL23111010234.txt index 336dbf54872..a8d6283b21a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010234.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010234.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)NN=C3C=CC(=O)C(=C3)C(=O)O CH$IUPAC: InChI=1S/C18H14N4O5S/c23-16-9-6-13(11-15(16)18(24)25)21-20-12-4-7-14(8-5-12)28(26,27)22-17-3-1-2-10-19-17/h1-11,20H,(H,19,22)(H,24,25) CH$LINK: CAS 599-79-1 CH$LINK: INCHIKEY OQANPHBRHBJGNZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010235.txt b/BAFG/MSBNK-BAFG-CSL23111010235.txt index c1002b3c218..b58b6cb78b9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010235.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010235.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)NN=C3C=CC(=O)C(=C3)C(=O)O CH$IUPAC: InChI=1S/C18H14N4O5S/c23-16-9-6-13(11-15(16)18(24)25)21-20-12-4-7-14(8-5-12)28(26,27)22-17-3-1-2-10-19-17/h1-11,20H,(H,19,22)(H,24,25) CH$LINK: CAS 599-79-1 CH$LINK: INCHIKEY OQANPHBRHBJGNZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010236.txt b/BAFG/MSBNK-BAFG-CSL23111010236.txt index 45d5de6b64a..590a3dd2a39 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010236.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010236.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)NN=C3C=CC(=O)C(=C3)C(=O)O CH$IUPAC: InChI=1S/C18H14N4O5S/c23-16-9-6-13(11-15(16)18(24)25)21-20-12-4-7-14(8-5-12)28(26,27)22-17-3-1-2-10-19-17/h1-11,20H,(H,19,22)(H,24,25) CH$LINK: CAS 599-79-1 CH$LINK: INCHIKEY OQANPHBRHBJGNZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010237.txt b/BAFG/MSBNK-BAFG-CSL23111010237.txt index 015b5635dcf..166747bb6ba 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010237.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010237.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)NN=C3C=CC(=O)C(=C3)C(=O)O CH$IUPAC: InChI=1S/C18H14N4O5S/c23-16-9-6-13(11-15(16)18(24)25)21-20-12-4-7-14(8-5-12)28(26,27)22-17-3-1-2-10-19-17/h1-11,20H,(H,19,22)(H,24,25) CH$LINK: CAS 599-79-1 CH$LINK: INCHIKEY OQANPHBRHBJGNZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010238.txt b/BAFG/MSBNK-BAFG-CSL23111010238.txt index d41f43e9537..76a6683ee82 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010238.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010238.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)NN=C3C=CC(=O)C(=C3)C(=O)O CH$IUPAC: InChI=1S/C18H14N4O5S/c23-16-9-6-13(11-15(16)18(24)25)21-20-12-4-7-14(8-5-12)28(26,27)22-17-3-1-2-10-19-17/h1-11,20H,(H,19,22)(H,24,25) CH$LINK: CAS 599-79-1 CH$LINK: INCHIKEY OQANPHBRHBJGNZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010239.txt b/BAFG/MSBNK-BAFG-CSL23111010239.txt index 26e9c3660e2..40c874d420d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010239.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010239.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)NN=C3C=CC(=O)C(=C3)C(=O)O CH$IUPAC: InChI=1S/C18H14N4O5S/c23-16-9-6-13(11-15(16)18(24)25)21-20-12-4-7-14(8-5-12)28(26,27)22-17-3-1-2-10-19-17/h1-11,20H,(H,19,22)(H,24,25) CH$LINK: CAS 599-79-1 CH$LINK: INCHIKEY OQANPHBRHBJGNZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010240.txt b/BAFG/MSBNK-BAFG-CSL23111010240.txt index f22a336b929..24450220bde 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010240.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010240.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)NN=C3C=CC(=O)C(=C3)C(=O)O CH$IUPAC: InChI=1S/C18H14N4O5S/c23-16-9-6-13(11-15(16)18(24)25)21-20-12-4-7-14(8-5-12)28(26,27)22-17-3-1-2-10-19-17/h1-11,20H,(H,19,22)(H,24,25) CH$LINK: CAS 599-79-1 CH$LINK: INCHIKEY OQANPHBRHBJGNZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010241.txt b/BAFG/MSBNK-BAFG-CSL23111010241.txt index bf3a3230248..7bf7f3f3b01 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010241.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010241.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)NN=C3C=CC(=O)C(=C3)C(=O)O CH$IUPAC: InChI=1S/C18H14N4O5S/c23-16-9-6-13(11-15(16)18(24)25)21-20-12-4-7-14(8-5-12)28(26,27)22-17-3-1-2-10-19-17/h1-11,20H,(H,19,22)(H,24,25) CH$LINK: CAS 599-79-1 CH$LINK: INCHIKEY OQANPHBRHBJGNZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010242.txt b/BAFG/MSBNK-BAFG-CSL23111010242.txt index 4c71bcd9f26..9ff4e182bd7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010242.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010242.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)NN=C3C=CC(=O)C(=C3)C(=O)O CH$IUPAC: InChI=1S/C18H14N4O5S/c23-16-9-6-13(11-15(16)18(24)25)21-20-12-4-7-14(8-5-12)28(26,27)22-17-3-1-2-10-19-17/h1-11,20H,(H,19,22)(H,24,25) CH$LINK: CAS 599-79-1 CH$LINK: INCHIKEY OQANPHBRHBJGNZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010243.txt b/BAFG/MSBNK-BAFG-CSL23111010243.txt index 8b29b2add54..089dab38a8d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010243.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010243.txt @@ -15,6 +15,7 @@ CH$SMILES: [nH]1c2ccccc2nc1c3ccccc3 CH$IUPAC: InChI=1S/C13H10N2/c1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13/h1-9H,(H,14,15) CH$LINK: CAS 716-79-0 CH$LINK: INCHIKEY DWYHDSLIWMUSOO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000330; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; Phenylbenzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010244.txt b/BAFG/MSBNK-BAFG-CSL23111010244.txt index f213b1ceb06..acd8c2078bc 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010244.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010244.txt @@ -15,6 +15,7 @@ CH$SMILES: [nH]1c2ccccc2nc1c3ccccc3 CH$IUPAC: InChI=1S/C13H10N2/c1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13/h1-9H,(H,14,15) CH$LINK: CAS 716-79-0 CH$LINK: INCHIKEY DWYHDSLIWMUSOO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000330; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; Phenylbenzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010245.txt b/BAFG/MSBNK-BAFG-CSL23111010245.txt index b7989c69ea9..126a4d093e5 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010245.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010245.txt @@ -15,6 +15,7 @@ CH$SMILES: [nH]1c2ccccc2nc1c3ccccc3 CH$IUPAC: InChI=1S/C13H10N2/c1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13/h1-9H,(H,14,15) CH$LINK: CAS 716-79-0 CH$LINK: INCHIKEY DWYHDSLIWMUSOO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000330; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; Phenylbenzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010246.txt b/BAFG/MSBNK-BAFG-CSL23111010246.txt index fa66961edb9..4ffc1cf2129 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010246.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010246.txt @@ -15,6 +15,7 @@ CH$SMILES: [nH]1c2ccccc2nc1c3ccccc3 CH$IUPAC: InChI=1S/C13H10N2/c1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13/h1-9H,(H,14,15) CH$LINK: CAS 716-79-0 CH$LINK: INCHIKEY DWYHDSLIWMUSOO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000330; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; Phenylbenzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010247.txt b/BAFG/MSBNK-BAFG-CSL23111010247.txt index 4a3b336d9cf..ac07e4d34d0 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010247.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010247.txt @@ -15,6 +15,7 @@ CH$SMILES: [nH]1c2ccccc2nc1c3ccccc3 CH$IUPAC: InChI=1S/C13H10N2/c1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13/h1-9H,(H,14,15) CH$LINK: CAS 716-79-0 CH$LINK: INCHIKEY DWYHDSLIWMUSOO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000330; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; Phenylbenzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010248.txt b/BAFG/MSBNK-BAFG-CSL23111010248.txt index bc13c45697c..30ff1d42613 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010248.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010248.txt @@ -15,6 +15,7 @@ CH$SMILES: [nH]1c2ccccc2nc1c3ccccc3 CH$IUPAC: InChI=1S/C13H10N2/c1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13/h1-9H,(H,14,15) CH$LINK: CAS 716-79-0 CH$LINK: INCHIKEY DWYHDSLIWMUSOO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000330; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; Phenylbenzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010249.txt b/BAFG/MSBNK-BAFG-CSL23111010249.txt index 68f8db6798c..f43575d4280 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010249.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010249.txt @@ -15,6 +15,7 @@ CH$SMILES: [nH]1c2ccccc2nc1c3ccccc3 CH$IUPAC: InChI=1S/C13H10N2/c1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13/h1-9H,(H,14,15) CH$LINK: CAS 716-79-0 CH$LINK: INCHIKEY DWYHDSLIWMUSOO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000330; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; Phenylbenzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010250.txt b/BAFG/MSBNK-BAFG-CSL23111010250.txt index f77656d0176..c6158e5b11e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010250.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010250.txt @@ -15,6 +15,7 @@ CH$SMILES: [nH]1c2ccccc2nc1c3ccccc3 CH$IUPAC: InChI=1S/C13H10N2/c1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13/h1-9H,(H,14,15) CH$LINK: CAS 716-79-0 CH$LINK: INCHIKEY DWYHDSLIWMUSOO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000330; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; Phenylbenzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010251.txt b/BAFG/MSBNK-BAFG-CSL23111010251.txt index 31489e2eec2..44f80858168 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010251.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010251.txt @@ -15,6 +15,7 @@ CH$SMILES: [nH]1c2ccccc2nc1c3ccccc3 CH$IUPAC: InChI=1S/C13H10N2/c1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13/h1-9H,(H,14,15) CH$LINK: CAS 716-79-0 CH$LINK: INCHIKEY DWYHDSLIWMUSOO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000330; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; Phenylbenzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010252.txt b/BAFG/MSBNK-BAFG-CSL23111010252.txt index 0190cdc26bc..130e91f258d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010252.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010252.txt @@ -15,6 +15,7 @@ CH$SMILES: [nH]1c2ccccc2nc1c3ccccc3 CH$IUPAC: InChI=1S/C13H10N2/c1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13/h1-9H,(H,14,15) CH$LINK: CAS 716-79-0 CH$LINK: INCHIKEY DWYHDSLIWMUSOO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000330; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; Phenylbenzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010253.txt b/BAFG/MSBNK-BAFG-CSL23111010253.txt index 0dcc30cfb76..783c008ecab 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010253.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010253.txt @@ -15,6 +15,7 @@ CH$SMILES: [nH]1c2ccccc2nc1c3ccccc3 CH$IUPAC: InChI=1S/C13H10N2/c1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13/h1-9H,(H,14,15) CH$LINK: CAS 716-79-0 CH$LINK: INCHIKEY DWYHDSLIWMUSOO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000330; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; Phenylbenzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010254.txt b/BAFG/MSBNK-BAFG-CSL23111010254.txt index 46c4e1e60ef..df8aef1a00c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010254.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010254.txt @@ -15,6 +15,7 @@ CH$SMILES: [nH]1c2ccccc2nc1c3ccccc3 CH$IUPAC: InChI=1S/C13H10N2/c1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13/h1-9H,(H,14,15) CH$LINK: CAS 716-79-0 CH$LINK: INCHIKEY DWYHDSLIWMUSOO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000330; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; Phenylbenzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010255.txt b/BAFG/MSBNK-BAFG-CSL23111010255.txt index 1b03a76b070..f94b0b77e20 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010255.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010255.txt @@ -15,6 +15,7 @@ CH$SMILES: [nH]1c2ccccc2nc1c3ccccc3 CH$IUPAC: InChI=1S/C13H10N2/c1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13/h1-9H,(H,14,15) CH$LINK: CAS 716-79-0 CH$LINK: INCHIKEY DWYHDSLIWMUSOO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000330; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; Phenylbenzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010256.txt b/BAFG/MSBNK-BAFG-CSL23111010256.txt index 0cbdf2f45a2..0cf72a64a46 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010256.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010256.txt @@ -15,6 +15,7 @@ CH$SMILES: [nH]1c2ccccc2nc1c3ccccc3 CH$IUPAC: InChI=1S/C13H10N2/c1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13/h1-9H,(H,14,15) CH$LINK: CAS 716-79-0 CH$LINK: INCHIKEY DWYHDSLIWMUSOO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000330; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; Phenylbenzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010257.txt b/BAFG/MSBNK-BAFG-CSL23111010257.txt index 8c22ba4c172..8847f74d5a5 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010257.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010257.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)C1=CN=C(N=C1N)N CH$IUPAC: InChI=1S/C7H10N4O2/c1-2-13-6(12)4-3-10-7(9)11-5(4)8/h3H,2H2,1H3,(H4,8,9,10,11) CH$LINK: CAS 15400-54-1 CH$LINK: INCHIKEY MANFWSKJPOXKJZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000075; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrimidines and pyrimidine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010258.txt b/BAFG/MSBNK-BAFG-CSL23111010258.txt index e362473cd77..96a5234e730 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010258.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010258.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)C1=CN=C(N=C1N)N CH$IUPAC: InChI=1S/C7H10N4O2/c1-2-13-6(12)4-3-10-7(9)11-5(4)8/h3H,2H2,1H3,(H4,8,9,10,11) CH$LINK: CAS 15400-54-1 CH$LINK: INCHIKEY MANFWSKJPOXKJZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000075; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrimidines and pyrimidine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010259.txt b/BAFG/MSBNK-BAFG-CSL23111010259.txt index 7959ebb6636..667ab405a2c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010259.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010259.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)C1=CN=C(N=C1N)N CH$IUPAC: InChI=1S/C7H10N4O2/c1-2-13-6(12)4-3-10-7(9)11-5(4)8/h3H,2H2,1H3,(H4,8,9,10,11) CH$LINK: CAS 15400-54-1 CH$LINK: INCHIKEY MANFWSKJPOXKJZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000075; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrimidines and pyrimidine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010260.txt b/BAFG/MSBNK-BAFG-CSL23111010260.txt index 3fb735da1d6..912c285624b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010260.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010260.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)C1=CN=C(N=C1N)N CH$IUPAC: InChI=1S/C7H10N4O2/c1-2-13-6(12)4-3-10-7(9)11-5(4)8/h3H,2H2,1H3,(H4,8,9,10,11) CH$LINK: CAS 15400-54-1 CH$LINK: INCHIKEY MANFWSKJPOXKJZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000075; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrimidines and pyrimidine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010261.txt b/BAFG/MSBNK-BAFG-CSL23111010261.txt index 589089e7fc9..398a366ff88 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010261.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010261.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)C1=CN=C(N=C1N)N CH$IUPAC: InChI=1S/C7H10N4O2/c1-2-13-6(12)4-3-10-7(9)11-5(4)8/h3H,2H2,1H3,(H4,8,9,10,11) CH$LINK: CAS 15400-54-1 CH$LINK: INCHIKEY MANFWSKJPOXKJZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000075; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrimidines and pyrimidine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010262.txt b/BAFG/MSBNK-BAFG-CSL23111010262.txt index cd05b3886cf..352aaab599c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010262.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010262.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)C1=CN=C(N=C1N)N CH$IUPAC: InChI=1S/C7H10N4O2/c1-2-13-6(12)4-3-10-7(9)11-5(4)8/h3H,2H2,1H3,(H4,8,9,10,11) CH$LINK: CAS 15400-54-1 CH$LINK: INCHIKEY MANFWSKJPOXKJZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000075; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrimidines and pyrimidine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010263.txt b/BAFG/MSBNK-BAFG-CSL23111010263.txt index 3d62e997865..891b426e90e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010263.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010263.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)C1=CN=C(N=C1N)N CH$IUPAC: InChI=1S/C7H10N4O2/c1-2-13-6(12)4-3-10-7(9)11-5(4)8/h3H,2H2,1H3,(H4,8,9,10,11) CH$LINK: CAS 15400-54-1 CH$LINK: INCHIKEY MANFWSKJPOXKJZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000075; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrimidines and pyrimidine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010264.txt b/BAFG/MSBNK-BAFG-CSL23111010264.txt index 59cd00a0ec4..019d936223c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010264.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010264.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)C1=CN=C(N=C1N)N CH$IUPAC: InChI=1S/C7H10N4O2/c1-2-13-6(12)4-3-10-7(9)11-5(4)8/h3H,2H2,1H3,(H4,8,9,10,11) CH$LINK: CAS 15400-54-1 CH$LINK: INCHIKEY MANFWSKJPOXKJZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000075; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrimidines and pyrimidine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010265.txt b/BAFG/MSBNK-BAFG-CSL23111010265.txt index 7a8ebd6ad48..c0cd3b0e0e9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010265.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010265.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)C1=CN=C(N=C1N)N CH$IUPAC: InChI=1S/C7H10N4O2/c1-2-13-6(12)4-3-10-7(9)11-5(4)8/h3H,2H2,1H3,(H4,8,9,10,11) CH$LINK: CAS 15400-54-1 CH$LINK: INCHIKEY MANFWSKJPOXKJZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000075; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrimidines and pyrimidine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010266.txt b/BAFG/MSBNK-BAFG-CSL23111010266.txt index e6d03f72998..a82e615fb5f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010266.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010266.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)C1=CN=C(N=C1N)N CH$IUPAC: InChI=1S/C7H10N4O2/c1-2-13-6(12)4-3-10-7(9)11-5(4)8/h3H,2H2,1H3,(H4,8,9,10,11) CH$LINK: CAS 15400-54-1 CH$LINK: INCHIKEY MANFWSKJPOXKJZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000075; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrimidines and pyrimidine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010267.txt b/BAFG/MSBNK-BAFG-CSL23111010267.txt index 67f287ebd78..47c57168523 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010267.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010267.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)C1=CN=C(N=C1N)N CH$IUPAC: InChI=1S/C7H10N4O2/c1-2-13-6(12)4-3-10-7(9)11-5(4)8/h3H,2H2,1H3,(H4,8,9,10,11) CH$LINK: CAS 15400-54-1 CH$LINK: INCHIKEY MANFWSKJPOXKJZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000075; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrimidines and pyrimidine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010268.txt b/BAFG/MSBNK-BAFG-CSL23111010268.txt index 853423a21b5..7e5a32a8d92 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010268.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010268.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)C1=CN=C(N=C1N)N CH$IUPAC: InChI=1S/C7H10N4O2/c1-2-13-6(12)4-3-10-7(9)11-5(4)8/h3H,2H2,1H3,(H4,8,9,10,11) CH$LINK: CAS 15400-54-1 CH$LINK: INCHIKEY MANFWSKJPOXKJZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000075; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrimidines and pyrimidine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010269.txt b/BAFG/MSBNK-BAFG-CSL23111010269.txt index 95bb665a072..524f1b5d5da 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010269.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010269.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)C1=CN=C(N=C1N)N CH$IUPAC: InChI=1S/C7H10N4O2/c1-2-13-6(12)4-3-10-7(9)11-5(4)8/h3H,2H2,1H3,(H4,8,9,10,11) CH$LINK: CAS 15400-54-1 CH$LINK: INCHIKEY MANFWSKJPOXKJZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000075; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrimidines and pyrimidine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010270.txt b/BAFG/MSBNK-BAFG-CSL23111010270.txt index 5c2d21f7620..42f24dffaa0 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010270.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010270.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)C1=CN=C(N=C1N)N CH$IUPAC: InChI=1S/C7H10N4O2/c1-2-13-6(12)4-3-10-7(9)11-5(4)8/h3H,2H2,1H3,(H4,8,9,10,11) CH$LINK: CAS 15400-54-1 CH$LINK: INCHIKEY MANFWSKJPOXKJZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000075; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrimidines and pyrimidine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010271.txt b/BAFG/MSBNK-BAFG-CSL23111010271.txt index c7d2c198dfb..2baeb8113d2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010271.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010271.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)C1=CN=C(N=C1N)N CH$IUPAC: InChI=1S/C7H10N4O2/c1-2-13-6(12)4-3-10-7(9)11-5(4)8/h3H,2H2,1H3,(H4,8,9,10,11) CH$LINK: CAS 15400-54-1 CH$LINK: INCHIKEY MANFWSKJPOXKJZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000075; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrimidines and pyrimidine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010272.txt b/BAFG/MSBNK-BAFG-CSL23111010272.txt index 0e15be2e877..df9e7eb3349 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010272.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010272.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)C1=CN=C(N=C1N)N CH$IUPAC: InChI=1S/C7H10N4O2/c1-2-13-6(12)4-3-10-7(9)11-5(4)8/h3H,2H2,1H3,(H4,8,9,10,11) CH$LINK: CAS 15400-54-1 CH$LINK: INCHIKEY MANFWSKJPOXKJZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000075; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrimidines and pyrimidine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010273.txt b/BAFG/MSBNK-BAFG-CSL23111010273.txt index d32e0d44f79..85263eb1654 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010273.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010273.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC1=CC=CC(=C1N)C CH$IUPAC: InChI=1S/C9H13N/c1-3-8-6-4-5-7(2)9(8)10/h4-6H,3,10H2,1-2H3 CH$LINK: CAS 24549-06-2 CH$LINK: INCHIKEY JJVKJJNCIILLRP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001091; Organic compounds; Benzenoids; Benzene and substituted derivatives; Toluenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010274.txt b/BAFG/MSBNK-BAFG-CSL23111010274.txt index eb0e4259000..11c55c016ac 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010274.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010274.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC1=CC=CC(=C1N)C CH$IUPAC: InChI=1S/C9H13N/c1-3-8-6-4-5-7(2)9(8)10/h4-6H,3,10H2,1-2H3 CH$LINK: CAS 24549-06-2 CH$LINK: INCHIKEY JJVKJJNCIILLRP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001091; Organic compounds; Benzenoids; Benzene and substituted derivatives; Toluenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010275.txt b/BAFG/MSBNK-BAFG-CSL23111010275.txt index 33d7501f4cd..95860d93c82 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010275.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010275.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC1=CC=CC(=C1N)C CH$IUPAC: InChI=1S/C9H13N/c1-3-8-6-4-5-7(2)9(8)10/h4-6H,3,10H2,1-2H3 CH$LINK: CAS 24549-06-2 CH$LINK: INCHIKEY JJVKJJNCIILLRP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001091; Organic compounds; Benzenoids; Benzene and substituted derivatives; Toluenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010276.txt b/BAFG/MSBNK-BAFG-CSL23111010276.txt index 0a5eead35da..969e49ab74d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010276.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010276.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC1=CC=CC(=C1N)C CH$IUPAC: InChI=1S/C9H13N/c1-3-8-6-4-5-7(2)9(8)10/h4-6H,3,10H2,1-2H3 CH$LINK: CAS 24549-06-2 CH$LINK: INCHIKEY JJVKJJNCIILLRP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001091; Organic compounds; Benzenoids; Benzene and substituted derivatives; Toluenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010277.txt b/BAFG/MSBNK-BAFG-CSL23111010277.txt index 272e3df3d86..e71cec31d37 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010277.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010277.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC1=CC=CC(=C1N)C CH$IUPAC: InChI=1S/C9H13N/c1-3-8-6-4-5-7(2)9(8)10/h4-6H,3,10H2,1-2H3 CH$LINK: CAS 24549-06-2 CH$LINK: INCHIKEY JJVKJJNCIILLRP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001091; Organic compounds; Benzenoids; Benzene and substituted derivatives; Toluenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010278.txt b/BAFG/MSBNK-BAFG-CSL23111010278.txt index 59012557243..0c269d943c2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010278.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010278.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC1=CC=CC(=C1N)C CH$IUPAC: InChI=1S/C9H13N/c1-3-8-6-4-5-7(2)9(8)10/h4-6H,3,10H2,1-2H3 CH$LINK: CAS 24549-06-2 CH$LINK: INCHIKEY JJVKJJNCIILLRP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001091; Organic compounds; Benzenoids; Benzene and substituted derivatives; Toluenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010279.txt b/BAFG/MSBNK-BAFG-CSL23111010279.txt index f673769622b..c6b8849ab7c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010279.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010279.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC1=CC=CC(=C1N)C CH$IUPAC: InChI=1S/C9H13N/c1-3-8-6-4-5-7(2)9(8)10/h4-6H,3,10H2,1-2H3 CH$LINK: CAS 24549-06-2 CH$LINK: INCHIKEY JJVKJJNCIILLRP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001091; Organic compounds; Benzenoids; Benzene and substituted derivatives; Toluenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010280.txt b/BAFG/MSBNK-BAFG-CSL23111010280.txt index c6d1216967b..85090eeaf2a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010280.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010280.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC1=CC=CC(=C1N)C CH$IUPAC: InChI=1S/C9H13N/c1-3-8-6-4-5-7(2)9(8)10/h4-6H,3,10H2,1-2H3 CH$LINK: CAS 24549-06-2 CH$LINK: INCHIKEY JJVKJJNCIILLRP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001091; Organic compounds; Benzenoids; Benzene and substituted derivatives; Toluenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010281.txt b/BAFG/MSBNK-BAFG-CSL23111010281.txt index b81435a7b4e..eac1f60930f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010281.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010281.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC1=CC=CC(=C1N)C CH$IUPAC: InChI=1S/C9H13N/c1-3-8-6-4-5-7(2)9(8)10/h4-6H,3,10H2,1-2H3 CH$LINK: CAS 24549-06-2 CH$LINK: INCHIKEY JJVKJJNCIILLRP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001091; Organic compounds; Benzenoids; Benzene and substituted derivatives; Toluenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010282.txt b/BAFG/MSBNK-BAFG-CSL23111010282.txt index 158230af539..27862f32495 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010282.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010282.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC1=CC=CC(=C1N)C CH$IUPAC: InChI=1S/C9H13N/c1-3-8-6-4-5-7(2)9(8)10/h4-6H,3,10H2,1-2H3 CH$LINK: CAS 24549-06-2 CH$LINK: INCHIKEY JJVKJJNCIILLRP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001091; Organic compounds; Benzenoids; Benzene and substituted derivatives; Toluenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010283.txt b/BAFG/MSBNK-BAFG-CSL23111010283.txt index ba031f8ac29..b76644d6a6e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010283.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010283.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC1=CC=CC(=C1N)C CH$IUPAC: InChI=1S/C9H13N/c1-3-8-6-4-5-7(2)9(8)10/h4-6H,3,10H2,1-2H3 CH$LINK: CAS 24549-06-2 CH$LINK: INCHIKEY JJVKJJNCIILLRP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001091; Organic compounds; Benzenoids; Benzene and substituted derivatives; Toluenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010284.txt b/BAFG/MSBNK-BAFG-CSL23111010284.txt index 594dcc7871c..aa0d8ae8207 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010284.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010284.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC1=CC=CC(=C1N)C CH$IUPAC: InChI=1S/C9H13N/c1-3-8-6-4-5-7(2)9(8)10/h4-6H,3,10H2,1-2H3 CH$LINK: CAS 24549-06-2 CH$LINK: INCHIKEY JJVKJJNCIILLRP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001091; Organic compounds; Benzenoids; Benzene and substituted derivatives; Toluenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010285.txt b/BAFG/MSBNK-BAFG-CSL23111010285.txt index 4cd9bfdea67..d3c294aca94 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010285.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010285.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC1=CC=CC(=C1N)C CH$IUPAC: InChI=1S/C9H13N/c1-3-8-6-4-5-7(2)9(8)10/h4-6H,3,10H2,1-2H3 CH$LINK: CAS 24549-06-2 CH$LINK: INCHIKEY JJVKJJNCIILLRP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001091; Organic compounds; Benzenoids; Benzene and substituted derivatives; Toluenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010286.txt b/BAFG/MSBNK-BAFG-CSL23111010286.txt index 1f2803dd1b7..d2b68884b45 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010286.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010286.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC1=CC=CC(=C1N)C CH$IUPAC: InChI=1S/C9H13N/c1-3-8-6-4-5-7(2)9(8)10/h4-6H,3,10H2,1-2H3 CH$LINK: CAS 24549-06-2 CH$LINK: INCHIKEY JJVKJJNCIILLRP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001091; Organic compounds; Benzenoids; Benzene and substituted derivatives; Toluenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010287.txt b/BAFG/MSBNK-BAFG-CSL23111010287.txt index a82c33a88d5..807068984af 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010287.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010287.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC1=CC=CC(=C1N)C CH$IUPAC: InChI=1S/C9H13N/c1-3-8-6-4-5-7(2)9(8)10/h4-6H,3,10H2,1-2H3 CH$LINK: CAS 24549-06-2 CH$LINK: INCHIKEY JJVKJJNCIILLRP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001091; Organic compounds; Benzenoids; Benzene and substituted derivatives; Toluenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010288.txt b/BAFG/MSBNK-BAFG-CSL23111010288.txt index 348e02d9546..eb43cbbd320 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010288.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010288.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC1=CC=CC(=C1N)C CH$IUPAC: InChI=1S/C9H13N/c1-3-8-6-4-5-7(2)9(8)10/h4-6H,3,10H2,1-2H3 CH$LINK: CAS 24549-06-2 CH$LINK: INCHIKEY JJVKJJNCIILLRP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001091; Organic compounds; Benzenoids; Benzene and substituted derivatives; Toluenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010289.txt b/BAFG/MSBNK-BAFG-CSL23111010289.txt index 1c67a03eaf8..5c7b44a6141 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010289.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010289.txt @@ -15,6 +15,7 @@ CH$SMILES: CNCCC(C1=CC=CC=C1)OC2=CC=C(C=C2)C(F)(F)F CH$IUPAC: InChI=1S/C17H18F3NO/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20/h2-10,16,21H,11-12H2,1H3 CH$LINK: CAS 54910-89-3 CH$LINK: INCHIKEY RTHCYVBBDHJXIQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004551; Organic compounds; Benzenoids; Benzene and substituted derivatives; Trifluoromethylbenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010290.txt b/BAFG/MSBNK-BAFG-CSL23111010290.txt index d2bb6f33da1..52fac37f8bc 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010290.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010290.txt @@ -15,6 +15,7 @@ CH$SMILES: CNCCC(C1=CC=CC=C1)OC2=CC=C(C=C2)C(F)(F)F CH$IUPAC: InChI=1S/C17H18F3NO/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20/h2-10,16,21H,11-12H2,1H3 CH$LINK: CAS 54910-89-3 CH$LINK: INCHIKEY RTHCYVBBDHJXIQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004551; Organic compounds; Benzenoids; Benzene and substituted derivatives; Trifluoromethylbenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010291.txt b/BAFG/MSBNK-BAFG-CSL23111010291.txt index 58ad69730e1..e1ff2724136 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010291.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010291.txt @@ -15,6 +15,7 @@ CH$SMILES: CNCCC(C1=CC=CC=C1)OC2=CC=C(C=C2)C(F)(F)F CH$IUPAC: InChI=1S/C17H18F3NO/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20/h2-10,16,21H,11-12H2,1H3 CH$LINK: CAS 54910-89-3 CH$LINK: INCHIKEY RTHCYVBBDHJXIQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004551; Organic compounds; Benzenoids; Benzene and substituted derivatives; Trifluoromethylbenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010292.txt b/BAFG/MSBNK-BAFG-CSL23111010292.txt index 455a6fc45ea..5a298552a05 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010292.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010292.txt @@ -15,6 +15,7 @@ CH$SMILES: CNCCC(C1=CC=CC=C1)OC2=CC=C(C=C2)C(F)(F)F CH$IUPAC: InChI=1S/C17H18F3NO/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20/h2-10,16,21H,11-12H2,1H3 CH$LINK: CAS 54910-89-3 CH$LINK: INCHIKEY RTHCYVBBDHJXIQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004551; Organic compounds; Benzenoids; Benzene and substituted derivatives; Trifluoromethylbenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010293.txt b/BAFG/MSBNK-BAFG-CSL23111010293.txt index 1bd398fa7eb..4d0371b43c8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010293.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010293.txt @@ -15,6 +15,7 @@ CH$SMILES: CNCCC(C1=CC=CC=C1)OC2=CC=C(C=C2)C(F)(F)F CH$IUPAC: InChI=1S/C17H18F3NO/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20/h2-10,16,21H,11-12H2,1H3 CH$LINK: CAS 54910-89-3 CH$LINK: INCHIKEY RTHCYVBBDHJXIQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004551; Organic compounds; Benzenoids; Benzene and substituted derivatives; Trifluoromethylbenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010294.txt b/BAFG/MSBNK-BAFG-CSL23111010294.txt index 31dcafe48ea..cb6143f681a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010294.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010294.txt @@ -15,6 +15,7 @@ CH$SMILES: CNCCC(C1=CC=CC=C1)OC2=CC=C(C=C2)C(F)(F)F CH$IUPAC: InChI=1S/C17H18F3NO/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20/h2-10,16,21H,11-12H2,1H3 CH$LINK: CAS 54910-89-3 CH$LINK: INCHIKEY RTHCYVBBDHJXIQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004551; Organic compounds; Benzenoids; Benzene and substituted derivatives; Trifluoromethylbenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010295.txt b/BAFG/MSBNK-BAFG-CSL23111010295.txt index 5357a78fab0..84d44afe4de 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010295.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010295.txt @@ -15,6 +15,7 @@ CH$SMILES: CNCCC(C1=CC=CC=C1)OC2=CC=C(C=C2)C(F)(F)F CH$IUPAC: InChI=1S/C17H18F3NO/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20/h2-10,16,21H,11-12H2,1H3 CH$LINK: CAS 54910-89-3 CH$LINK: INCHIKEY RTHCYVBBDHJXIQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004551; Organic compounds; Benzenoids; Benzene and substituted derivatives; Trifluoromethylbenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010296.txt b/BAFG/MSBNK-BAFG-CSL23111010296.txt index ed92b2faafe..100af825a05 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010296.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010296.txt @@ -15,6 +15,7 @@ CH$SMILES: CNCCC(C1=CC=CC=C1)OC2=CC=C(C=C2)C(F)(F)F CH$IUPAC: InChI=1S/C17H18F3NO/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20/h2-10,16,21H,11-12H2,1H3 CH$LINK: CAS 54910-89-3 CH$LINK: INCHIKEY RTHCYVBBDHJXIQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004551; Organic compounds; Benzenoids; Benzene and substituted derivatives; Trifluoromethylbenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010297.txt b/BAFG/MSBNK-BAFG-CSL23111010297.txt index 6d0b6d7bce7..394850a37e3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010297.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010297.txt @@ -15,6 +15,7 @@ CH$SMILES: CNCCC(C1=CC=CC=C1)OC2=CC=C(C=C2)C(F)(F)F CH$IUPAC: InChI=1S/C17H18F3NO/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20/h2-10,16,21H,11-12H2,1H3 CH$LINK: CAS 54910-89-3 CH$LINK: INCHIKEY RTHCYVBBDHJXIQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004551; Organic compounds; Benzenoids; Benzene and substituted derivatives; Trifluoromethylbenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010298.txt b/BAFG/MSBNK-BAFG-CSL23111010298.txt index 3cce04e06b3..df9e4beb45c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010298.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010298.txt @@ -15,6 +15,7 @@ CH$SMILES: CNCCC(C1=CC=CC=C1)OC2=CC=C(C=C2)C(F)(F)F CH$IUPAC: InChI=1S/C17H18F3NO/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20/h2-10,16,21H,11-12H2,1H3 CH$LINK: CAS 54910-89-3 CH$LINK: INCHIKEY RTHCYVBBDHJXIQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004551; Organic compounds; Benzenoids; Benzene and substituted derivatives; Trifluoromethylbenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010299.txt b/BAFG/MSBNK-BAFG-CSL23111010299.txt index 5fbadc41c2a..08044bddc74 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010299.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010299.txt @@ -15,6 +15,7 @@ CH$SMILES: CNCCC(C1=CC=CC=C1)OC2=CC=C(C=C2)C(F)(F)F CH$IUPAC: InChI=1S/C17H18F3NO/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20/h2-10,16,21H,11-12H2,1H3 CH$LINK: CAS 54910-89-3 CH$LINK: INCHIKEY RTHCYVBBDHJXIQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004551; Organic compounds; Benzenoids; Benzene and substituted derivatives; Trifluoromethylbenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010300.txt b/BAFG/MSBNK-BAFG-CSL23111010300.txt index a0b20b45175..82821aaee8d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010300.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010300.txt @@ -15,6 +15,7 @@ CH$SMILES: CNCCC(C1=CC=CC=C1)OC2=CC=C(C=C2)C(F)(F)F CH$IUPAC: InChI=1S/C17H18F3NO/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20/h2-10,16,21H,11-12H2,1H3 CH$LINK: CAS 54910-89-3 CH$LINK: INCHIKEY RTHCYVBBDHJXIQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004551; Organic compounds; Benzenoids; Benzene and substituted derivatives; Trifluoromethylbenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010301.txt b/BAFG/MSBNK-BAFG-CSL23111010301.txt index b53e563d91c..489e0381398 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010301.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010301.txt @@ -15,6 +15,7 @@ CH$SMILES: CNCCC(C1=CC=CC=C1)OC2=CC=C(C=C2)C(F)(F)F CH$IUPAC: InChI=1S/C17H18F3NO/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20/h2-10,16,21H,11-12H2,1H3 CH$LINK: CAS 54910-89-3 CH$LINK: INCHIKEY RTHCYVBBDHJXIQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004551; Organic compounds; Benzenoids; Benzene and substituted derivatives; Trifluoromethylbenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010302.txt b/BAFG/MSBNK-BAFG-CSL23111010302.txt index 871603eb30c..332ef70820b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010302.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010302.txt @@ -15,6 +15,7 @@ CH$SMILES: CNCCC(C1=CC=CC=C1)OC2=CC=C(C=C2)C(F)(F)F CH$IUPAC: InChI=1S/C17H18F3NO/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20/h2-10,16,21H,11-12H2,1H3 CH$LINK: CAS 54910-89-3 CH$LINK: INCHIKEY RTHCYVBBDHJXIQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004551; Organic compounds; Benzenoids; Benzene and substituted derivatives; Trifluoromethylbenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010303.txt b/BAFG/MSBNK-BAFG-CSL23111010303.txt index 51ca5cd53c0..bfdd656ca74 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010303.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010303.txt @@ -15,6 +15,7 @@ CH$SMILES: CNCCC(C1=CC=CC=C1)OC2=CC=C(C=C2)C(F)(F)F CH$IUPAC: InChI=1S/C17H18F3NO/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20/h2-10,16,21H,11-12H2,1H3 CH$LINK: CAS 54910-89-3 CH$LINK: INCHIKEY RTHCYVBBDHJXIQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004551; Organic compounds; Benzenoids; Benzene and substituted derivatives; Trifluoromethylbenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010304.txt b/BAFG/MSBNK-BAFG-CSL23111010304.txt index 7f0046dadc5..76462280e65 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010304.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010304.txt @@ -15,6 +15,7 @@ CH$SMILES: CNCCC(C1=CC=CC=C1)OC2=CC=C(C=C2)C(F)(F)F CH$IUPAC: InChI=1S/C17H18F3NO/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20/h2-10,16,21H,11-12H2,1H3 CH$LINK: CAS 54910-89-3 CH$LINK: INCHIKEY RTHCYVBBDHJXIQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004551; Organic compounds; Benzenoids; Benzene and substituted derivatives; Trifluoromethylbenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010305.txt b/BAFG/MSBNK-BAFG-CSL23111010305.txt index 9088e0d7421..5585522dfc2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010305.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010305.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC1(CCCCN(C1)C)C2=CC(=CC=C2)O CH$IUPAC: InChI=1S/C15H23NO/c1-3-15(9-4-5-10-16(2)12-15)13-7-6-8-14(17)11-13/h6-8,11,17H,3-5,9-10,12H2,1-2H3 CH$LINK: CAS 54340-58-8 CH$LINK: INCHIKEY JLICHNCFTLFZJN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000307; Organic compounds; Organoheterocyclic compounds; Azepanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010306.txt b/BAFG/MSBNK-BAFG-CSL23111010306.txt index b2e1f69954e..57a9d824498 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010306.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010306.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC1(CCCCN(C1)C)C2=CC(=CC=C2)O CH$IUPAC: InChI=1S/C15H23NO/c1-3-15(9-4-5-10-16(2)12-15)13-7-6-8-14(17)11-13/h6-8,11,17H,3-5,9-10,12H2,1-2H3 CH$LINK: CAS 54340-58-8 CH$LINK: INCHIKEY JLICHNCFTLFZJN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000307; Organic compounds; Organoheterocyclic compounds; Azepanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010307.txt b/BAFG/MSBNK-BAFG-CSL23111010307.txt index 8546ad8f90d..d775255fffe 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010307.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010307.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC1(CCCCN(C1)C)C2=CC(=CC=C2)O CH$IUPAC: InChI=1S/C15H23NO/c1-3-15(9-4-5-10-16(2)12-15)13-7-6-8-14(17)11-13/h6-8,11,17H,3-5,9-10,12H2,1-2H3 CH$LINK: CAS 54340-58-8 CH$LINK: INCHIKEY JLICHNCFTLFZJN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000307; Organic compounds; Organoheterocyclic compounds; Azepanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010308.txt b/BAFG/MSBNK-BAFG-CSL23111010308.txt index 82c6f1e1370..1cedcf53e15 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010308.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010308.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC1(CCCCN(C1)C)C2=CC(=CC=C2)O CH$IUPAC: InChI=1S/C15H23NO/c1-3-15(9-4-5-10-16(2)12-15)13-7-6-8-14(17)11-13/h6-8,11,17H,3-5,9-10,12H2,1-2H3 CH$LINK: CAS 54340-58-8 CH$LINK: INCHIKEY JLICHNCFTLFZJN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000307; Organic compounds; Organoheterocyclic compounds; Azepanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010309.txt b/BAFG/MSBNK-BAFG-CSL23111010309.txt index f5e457b55c4..00c02b2b60a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010309.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010309.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC1(CCCCN(C1)C)C2=CC(=CC=C2)O CH$IUPAC: InChI=1S/C15H23NO/c1-3-15(9-4-5-10-16(2)12-15)13-7-6-8-14(17)11-13/h6-8,11,17H,3-5,9-10,12H2,1-2H3 CH$LINK: CAS 54340-58-8 CH$LINK: INCHIKEY JLICHNCFTLFZJN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000307; Organic compounds; Organoheterocyclic compounds; Azepanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010310.txt b/BAFG/MSBNK-BAFG-CSL23111010310.txt index 101b152b088..6b3c2120c5a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010310.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010310.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC1(CCCCN(C1)C)C2=CC(=CC=C2)O CH$IUPAC: InChI=1S/C15H23NO/c1-3-15(9-4-5-10-16(2)12-15)13-7-6-8-14(17)11-13/h6-8,11,17H,3-5,9-10,12H2,1-2H3 CH$LINK: CAS 54340-58-8 CH$LINK: INCHIKEY JLICHNCFTLFZJN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000307; Organic compounds; Organoheterocyclic compounds; Azepanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010311.txt b/BAFG/MSBNK-BAFG-CSL23111010311.txt index f72d68e2732..21465f9d753 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010311.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010311.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC1(CCCCN(C1)C)C2=CC(=CC=C2)O CH$IUPAC: InChI=1S/C15H23NO/c1-3-15(9-4-5-10-16(2)12-15)13-7-6-8-14(17)11-13/h6-8,11,17H,3-5,9-10,12H2,1-2H3 CH$LINK: CAS 54340-58-8 CH$LINK: INCHIKEY JLICHNCFTLFZJN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000307; Organic compounds; Organoheterocyclic compounds; Azepanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010312.txt b/BAFG/MSBNK-BAFG-CSL23111010312.txt index 4a6f1b3e12b..1f1e75fae1e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010312.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010312.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC1(CCCCN(C1)C)C2=CC(=CC=C2)O CH$IUPAC: InChI=1S/C15H23NO/c1-3-15(9-4-5-10-16(2)12-15)13-7-6-8-14(17)11-13/h6-8,11,17H,3-5,9-10,12H2,1-2H3 CH$LINK: CAS 54340-58-8 CH$LINK: INCHIKEY JLICHNCFTLFZJN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000307; Organic compounds; Organoheterocyclic compounds; Azepanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010313.txt b/BAFG/MSBNK-BAFG-CSL23111010313.txt index 10e3d6740fb..2fda6b6f028 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010313.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010313.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC1(CCCCN(C1)C)C2=CC(=CC=C2)O CH$IUPAC: InChI=1S/C15H23NO/c1-3-15(9-4-5-10-16(2)12-15)13-7-6-8-14(17)11-13/h6-8,11,17H,3-5,9-10,12H2,1-2H3 CH$LINK: CAS 54340-58-8 CH$LINK: INCHIKEY JLICHNCFTLFZJN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000307; Organic compounds; Organoheterocyclic compounds; Azepanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010314.txt b/BAFG/MSBNK-BAFG-CSL23111010314.txt index 74c7ffa3a4e..a4110e176fb 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010314.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010314.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC1(CCCCN(C1)C)C2=CC(=CC=C2)O CH$IUPAC: InChI=1S/C15H23NO/c1-3-15(9-4-5-10-16(2)12-15)13-7-6-8-14(17)11-13/h6-8,11,17H,3-5,9-10,12H2,1-2H3 CH$LINK: CAS 54340-58-8 CH$LINK: INCHIKEY JLICHNCFTLFZJN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000307; Organic compounds; Organoheterocyclic compounds; Azepanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010315.txt b/BAFG/MSBNK-BAFG-CSL23111010315.txt index 3b77a4638f1..4e353ad2918 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010315.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010315.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC1(CCCCN(C1)C)C2=CC(=CC=C2)O CH$IUPAC: InChI=1S/C15H23NO/c1-3-15(9-4-5-10-16(2)12-15)13-7-6-8-14(17)11-13/h6-8,11,17H,3-5,9-10,12H2,1-2H3 CH$LINK: CAS 54340-58-8 CH$LINK: INCHIKEY JLICHNCFTLFZJN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000307; Organic compounds; Organoheterocyclic compounds; Azepanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010316.txt b/BAFG/MSBNK-BAFG-CSL23111010316.txt index 284cf0ee633..39bf16726f1 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010316.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010316.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC1(CCCCN(C1)C)C2=CC(=CC=C2)O CH$IUPAC: InChI=1S/C15H23NO/c1-3-15(9-4-5-10-16(2)12-15)13-7-6-8-14(17)11-13/h6-8,11,17H,3-5,9-10,12H2,1-2H3 CH$LINK: CAS 54340-58-8 CH$LINK: INCHIKEY JLICHNCFTLFZJN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000307; Organic compounds; Organoheterocyclic compounds; Azepanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010317.txt b/BAFG/MSBNK-BAFG-CSL23111010317.txt index af9d7c0ecdc..40ac846cf5c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010317.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010317.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC1(CCCCN(C1)C)C2=CC(=CC=C2)O CH$IUPAC: InChI=1S/C15H23NO/c1-3-15(9-4-5-10-16(2)12-15)13-7-6-8-14(17)11-13/h6-8,11,17H,3-5,9-10,12H2,1-2H3 CH$LINK: CAS 54340-58-8 CH$LINK: INCHIKEY JLICHNCFTLFZJN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000307; Organic compounds; Organoheterocyclic compounds; Azepanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010318.txt b/BAFG/MSBNK-BAFG-CSL23111010318.txt index 3b5053682ba..ab16b90bc89 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010318.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010318.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC1(CCCCN(C1)C)C2=CC(=CC=C2)O CH$IUPAC: InChI=1S/C15H23NO/c1-3-15(9-4-5-10-16(2)12-15)13-7-6-8-14(17)11-13/h6-8,11,17H,3-5,9-10,12H2,1-2H3 CH$LINK: CAS 54340-58-8 CH$LINK: INCHIKEY JLICHNCFTLFZJN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000307; Organic compounds; Organoheterocyclic compounds; Azepanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010319.txt b/BAFG/MSBNK-BAFG-CSL23111010319.txt index ee332ca0d40..1431da83f0a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010319.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010319.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC1(CCCCN(C1)C)C2=CC(=CC=C2)O CH$IUPAC: InChI=1S/C15H23NO/c1-3-15(9-4-5-10-16(2)12-15)13-7-6-8-14(17)11-13/h6-8,11,17H,3-5,9-10,12H2,1-2H3 CH$LINK: CAS 54340-58-8 CH$LINK: INCHIKEY JLICHNCFTLFZJN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000307; Organic compounds; Organoheterocyclic compounds; Azepanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010320.txt b/BAFG/MSBNK-BAFG-CSL23111010320.txt index ed2e6c5d667..a4b7b6db955 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010320.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010320.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC1(CCCCN(C1)C)C2=CC(=CC=C2)O CH$IUPAC: InChI=1S/C15H23NO/c1-3-15(9-4-5-10-16(2)12-15)13-7-6-8-14(17)11-13/h6-8,11,17H,3-5,9-10,12H2,1-2H3 CH$LINK: CAS 54340-58-8 CH$LINK: INCHIKEY JLICHNCFTLFZJN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000307; Organic compounds; Organoheterocyclic compounds; Azepanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010321.txt b/BAFG/MSBNK-BAFG-CSL23111010321.txt index 2de625ee3c4..8d81a790e01 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010321.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010321.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)NCC(COC1=CC=CC2=C1CC(C(C2)O)O)O CH$IUPAC: InChI=1S/C17H27NO4/c1-17(2,3)18-9-12(19)10-22-16-6-4-5-11-7-14(20)15(21)8-13(11)16/h4-6,12,14-15,18-21H,7-10H2,1-3H3 CH$LINK: CAS 42200-33-9 CH$LINK: INCHIKEY VWPOSFSPZNDTMJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000048; Organic compounds; Benzenoids; Tetralins AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010322.txt b/BAFG/MSBNK-BAFG-CSL23111010322.txt index 2d73d3d545f..09900102254 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010322.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010322.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)NCC(COC1=CC=CC2=C1CC(C(C2)O)O)O CH$IUPAC: InChI=1S/C17H27NO4/c1-17(2,3)18-9-12(19)10-22-16-6-4-5-11-7-14(20)15(21)8-13(11)16/h4-6,12,14-15,18-21H,7-10H2,1-3H3 CH$LINK: CAS 42200-33-9 CH$LINK: INCHIKEY VWPOSFSPZNDTMJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000048; Organic compounds; Benzenoids; Tetralins AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010323.txt b/BAFG/MSBNK-BAFG-CSL23111010323.txt index 97c5b772442..1d78b9a7c82 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010323.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010323.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)NCC(COC1=CC=CC2=C1CC(C(C2)O)O)O CH$IUPAC: InChI=1S/C17H27NO4/c1-17(2,3)18-9-12(19)10-22-16-6-4-5-11-7-14(20)15(21)8-13(11)16/h4-6,12,14-15,18-21H,7-10H2,1-3H3 CH$LINK: CAS 42200-33-9 CH$LINK: INCHIKEY VWPOSFSPZNDTMJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000048; Organic compounds; Benzenoids; Tetralins AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010324.txt b/BAFG/MSBNK-BAFG-CSL23111010324.txt index 331896d2687..f39ab3db2ab 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010324.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010324.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)NCC(COC1=CC=CC2=C1CC(C(C2)O)O)O CH$IUPAC: InChI=1S/C17H27NO4/c1-17(2,3)18-9-12(19)10-22-16-6-4-5-11-7-14(20)15(21)8-13(11)16/h4-6,12,14-15,18-21H,7-10H2,1-3H3 CH$LINK: CAS 42200-33-9 CH$LINK: INCHIKEY VWPOSFSPZNDTMJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000048; Organic compounds; Benzenoids; Tetralins AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010325.txt b/BAFG/MSBNK-BAFG-CSL23111010325.txt index 133cf86b8b3..c541a754c0d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010325.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010325.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)NCC(COC1=CC=CC2=C1CC(C(C2)O)O)O CH$IUPAC: InChI=1S/C17H27NO4/c1-17(2,3)18-9-12(19)10-22-16-6-4-5-11-7-14(20)15(21)8-13(11)16/h4-6,12,14-15,18-21H,7-10H2,1-3H3 CH$LINK: CAS 42200-33-9 CH$LINK: INCHIKEY VWPOSFSPZNDTMJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000048; Organic compounds; Benzenoids; Tetralins AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010326.txt b/BAFG/MSBNK-BAFG-CSL23111010326.txt index 955bf0dd927..b0e6aa88386 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010326.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010326.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)NCC(COC1=CC=CC2=C1CC(C(C2)O)O)O CH$IUPAC: InChI=1S/C17H27NO4/c1-17(2,3)18-9-12(19)10-22-16-6-4-5-11-7-14(20)15(21)8-13(11)16/h4-6,12,14-15,18-21H,7-10H2,1-3H3 CH$LINK: CAS 42200-33-9 CH$LINK: INCHIKEY VWPOSFSPZNDTMJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000048; Organic compounds; Benzenoids; Tetralins AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010327.txt b/BAFG/MSBNK-BAFG-CSL23111010327.txt index 0bf9a8abcbe..45d23d7b542 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010327.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010327.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)NCC(COC1=CC=CC2=C1CC(C(C2)O)O)O CH$IUPAC: InChI=1S/C17H27NO4/c1-17(2,3)18-9-12(19)10-22-16-6-4-5-11-7-14(20)15(21)8-13(11)16/h4-6,12,14-15,18-21H,7-10H2,1-3H3 CH$LINK: CAS 42200-33-9 CH$LINK: INCHIKEY VWPOSFSPZNDTMJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000048; Organic compounds; Benzenoids; Tetralins AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010328.txt b/BAFG/MSBNK-BAFG-CSL23111010328.txt index c002afd92cd..a895703406d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010328.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010328.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)NCC(COC1=CC=CC2=C1CC(C(C2)O)O)O CH$IUPAC: InChI=1S/C17H27NO4/c1-17(2,3)18-9-12(19)10-22-16-6-4-5-11-7-14(20)15(21)8-13(11)16/h4-6,12,14-15,18-21H,7-10H2,1-3H3 CH$LINK: CAS 42200-33-9 CH$LINK: INCHIKEY VWPOSFSPZNDTMJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000048; Organic compounds; Benzenoids; Tetralins AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010329.txt b/BAFG/MSBNK-BAFG-CSL23111010329.txt index 15d85ed31a2..84068e171c1 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010329.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010329.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)NCC(COC1=CC=CC2=C1CC(C(C2)O)O)O CH$IUPAC: InChI=1S/C17H27NO4/c1-17(2,3)18-9-12(19)10-22-16-6-4-5-11-7-14(20)15(21)8-13(11)16/h4-6,12,14-15,18-21H,7-10H2,1-3H3 CH$LINK: CAS 42200-33-9 CH$LINK: INCHIKEY VWPOSFSPZNDTMJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000048; Organic compounds; Benzenoids; Tetralins AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010330.txt b/BAFG/MSBNK-BAFG-CSL23111010330.txt index e20854c89fe..fde6c4c0689 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010330.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010330.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)NCC(COC1=CC=CC2=C1CC(C(C2)O)O)O CH$IUPAC: InChI=1S/C17H27NO4/c1-17(2,3)18-9-12(19)10-22-16-6-4-5-11-7-14(20)15(21)8-13(11)16/h4-6,12,14-15,18-21H,7-10H2,1-3H3 CH$LINK: CAS 42200-33-9 CH$LINK: INCHIKEY VWPOSFSPZNDTMJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000048; Organic compounds; Benzenoids; Tetralins AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010331.txt b/BAFG/MSBNK-BAFG-CSL23111010331.txt index 298139c7371..a083bdfde9e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010331.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010331.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)NCC(COC1=CC=CC2=C1CC(C(C2)O)O)O CH$IUPAC: InChI=1S/C17H27NO4/c1-17(2,3)18-9-12(19)10-22-16-6-4-5-11-7-14(20)15(21)8-13(11)16/h4-6,12,14-15,18-21H,7-10H2,1-3H3 CH$LINK: CAS 42200-33-9 CH$LINK: INCHIKEY VWPOSFSPZNDTMJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000048; Organic compounds; Benzenoids; Tetralins AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010332.txt b/BAFG/MSBNK-BAFG-CSL23111010332.txt index fe867269781..38f35154791 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010332.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010332.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)NCC(COC1=CC=CC2=C1CC(C(C2)O)O)O CH$IUPAC: InChI=1S/C17H27NO4/c1-17(2,3)18-9-12(19)10-22-16-6-4-5-11-7-14(20)15(21)8-13(11)16/h4-6,12,14-15,18-21H,7-10H2,1-3H3 CH$LINK: CAS 42200-33-9 CH$LINK: INCHIKEY VWPOSFSPZNDTMJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000048; Organic compounds; Benzenoids; Tetralins AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010333.txt b/BAFG/MSBNK-BAFG-CSL23111010333.txt index c9d9c0c8aa9..400ee3733b3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010333.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010333.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)NCC(COC1=CC=CC2=C1CC(C(C2)O)O)O CH$IUPAC: InChI=1S/C17H27NO4/c1-17(2,3)18-9-12(19)10-22-16-6-4-5-11-7-14(20)15(21)8-13(11)16/h4-6,12,14-15,18-21H,7-10H2,1-3H3 CH$LINK: CAS 42200-33-9 CH$LINK: INCHIKEY VWPOSFSPZNDTMJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000048; Organic compounds; Benzenoids; Tetralins AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010334.txt b/BAFG/MSBNK-BAFG-CSL23111010334.txt index 2aace8dabfc..ac5fb32b8ae 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010334.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010334.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)NCC(COC1=CC=CC2=C1CC(C(C2)O)O)O CH$IUPAC: InChI=1S/C17H27NO4/c1-17(2,3)18-9-12(19)10-22-16-6-4-5-11-7-14(20)15(21)8-13(11)16/h4-6,12,14-15,18-21H,7-10H2,1-3H3 CH$LINK: CAS 42200-33-9 CH$LINK: INCHIKEY VWPOSFSPZNDTMJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000048; Organic compounds; Benzenoids; Tetralins AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010335.txt b/BAFG/MSBNK-BAFG-CSL23111010335.txt index d91edc7b390..80d6a18513d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010335.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010335.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)NCC(COC1=CC=CC2=C1CC(C(C2)O)O)O CH$IUPAC: InChI=1S/C17H27NO4/c1-17(2,3)18-9-12(19)10-22-16-6-4-5-11-7-14(20)15(21)8-13(11)16/h4-6,12,14-15,18-21H,7-10H2,1-3H3 CH$LINK: CAS 42200-33-9 CH$LINK: INCHIKEY VWPOSFSPZNDTMJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000048; Organic compounds; Benzenoids; Tetralins AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010336.txt b/BAFG/MSBNK-BAFG-CSL23111010336.txt index c1070421b49..c7a550ae5d7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010336.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010336.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)NCC(COC1=CC=CC2=C1CC(C(C2)O)O)O CH$IUPAC: InChI=1S/C17H27NO4/c1-17(2,3)18-9-12(19)10-22-16-6-4-5-11-7-14(20)15(21)8-13(11)16/h4-6,12,14-15,18-21H,7-10H2,1-3H3 CH$LINK: CAS 42200-33-9 CH$LINK: INCHIKEY VWPOSFSPZNDTMJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000048; Organic compounds; Benzenoids; Tetralins AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010337.txt b/BAFG/MSBNK-BAFG-CSL23111010337.txt index 8b134a2db89..85602826c00 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010337.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010337.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCOP(=O)(O)OCCCC CH$IUPAC: InChI=1S/C8H19O4P/c1-3-5-7-11-13(9,10)12-8-6-4-2/h3-8H2,1-2H3,(H,9,10) CH$LINK: CAS 107-66-4 CH$LINK: INCHIKEY JYFHYPJRHGVZDY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010338.txt b/BAFG/MSBNK-BAFG-CSL23111010338.txt index 14dadeedd78..6e49ec6f1c8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010338.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010338.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCOP(=O)(O)OCCCC CH$IUPAC: InChI=1S/C8H19O4P/c1-3-5-7-11-13(9,10)12-8-6-4-2/h3-8H2,1-2H3,(H,9,10) CH$LINK: CAS 107-66-4 CH$LINK: INCHIKEY JYFHYPJRHGVZDY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010339.txt b/BAFG/MSBNK-BAFG-CSL23111010339.txt index a909ea9c4d7..74283bc11b6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010339.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010339.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCOP(=O)(O)OCCCC CH$IUPAC: InChI=1S/C8H19O4P/c1-3-5-7-11-13(9,10)12-8-6-4-2/h3-8H2,1-2H3,(H,9,10) CH$LINK: CAS 107-66-4 CH$LINK: INCHIKEY JYFHYPJRHGVZDY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010340.txt b/BAFG/MSBNK-BAFG-CSL23111010340.txt index 296bf81a42d..409139ad07e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010340.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010340.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCOP(=O)(O)OCCCC CH$IUPAC: InChI=1S/C8H19O4P/c1-3-5-7-11-13(9,10)12-8-6-4-2/h3-8H2,1-2H3,(H,9,10) CH$LINK: CAS 107-66-4 CH$LINK: INCHIKEY JYFHYPJRHGVZDY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010341.txt b/BAFG/MSBNK-BAFG-CSL23111010341.txt index 480ff5ae64f..2e889915d6d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010341.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010341.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCOP(=O)(O)OCCCC CH$IUPAC: InChI=1S/C8H19O4P/c1-3-5-7-11-13(9,10)12-8-6-4-2/h3-8H2,1-2H3,(H,9,10) CH$LINK: CAS 107-66-4 CH$LINK: INCHIKEY JYFHYPJRHGVZDY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010342.txt b/BAFG/MSBNK-BAFG-CSL23111010342.txt index 9d866fa2624..434e4edc589 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010342.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010342.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCOP(=O)(O)OCCCC CH$IUPAC: InChI=1S/C8H19O4P/c1-3-5-7-11-13(9,10)12-8-6-4-2/h3-8H2,1-2H3,(H,9,10) CH$LINK: CAS 107-66-4 CH$LINK: INCHIKEY JYFHYPJRHGVZDY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010343.txt b/BAFG/MSBNK-BAFG-CSL23111010343.txt index a23e72a000b..ecca47e076e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010343.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010343.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCOP(=O)(O)OCCCC CH$IUPAC: InChI=1S/C8H19O4P/c1-3-5-7-11-13(9,10)12-8-6-4-2/h3-8H2,1-2H3,(H,9,10) CH$LINK: CAS 107-66-4 CH$LINK: INCHIKEY JYFHYPJRHGVZDY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010344.txt b/BAFG/MSBNK-BAFG-CSL23111010344.txt index 99de32253f1..308564a4180 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010344.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010344.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCOP(=O)(O)OCCCC CH$IUPAC: InChI=1S/C8H19O4P/c1-3-5-7-11-13(9,10)12-8-6-4-2/h3-8H2,1-2H3,(H,9,10) CH$LINK: CAS 107-66-4 CH$LINK: INCHIKEY JYFHYPJRHGVZDY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010345.txt b/BAFG/MSBNK-BAFG-CSL23111010345.txt index 079f1397af9..f3be9f30dc9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010345.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010345.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCOP(=O)(O)OCCCC CH$IUPAC: InChI=1S/C8H19O4P/c1-3-5-7-11-13(9,10)12-8-6-4-2/h3-8H2,1-2H3,(H,9,10) CH$LINK: CAS 107-66-4 CH$LINK: INCHIKEY JYFHYPJRHGVZDY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010346.txt b/BAFG/MSBNK-BAFG-CSL23111010346.txt index 27406cd88f9..b16ec1a336f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010346.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010346.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCOP(=O)(O)OCCCC CH$IUPAC: InChI=1S/C8H19O4P/c1-3-5-7-11-13(9,10)12-8-6-4-2/h3-8H2,1-2H3,(H,9,10) CH$LINK: CAS 107-66-4 CH$LINK: INCHIKEY JYFHYPJRHGVZDY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010347.txt b/BAFG/MSBNK-BAFG-CSL23111010347.txt index 3cdb364d310..79cb89e9263 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010347.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010347.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCOP(=O)(O)OCCCC CH$IUPAC: InChI=1S/C8H19O4P/c1-3-5-7-11-13(9,10)12-8-6-4-2/h3-8H2,1-2H3,(H,9,10) CH$LINK: CAS 107-66-4 CH$LINK: INCHIKEY JYFHYPJRHGVZDY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010348.txt b/BAFG/MSBNK-BAFG-CSL23111010348.txt index ef15deaf5d0..c449cb15671 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010348.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010348.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCOP(=O)(O)OCCCC CH$IUPAC: InChI=1S/C8H19O4P/c1-3-5-7-11-13(9,10)12-8-6-4-2/h3-8H2,1-2H3,(H,9,10) CH$LINK: CAS 107-66-4 CH$LINK: INCHIKEY JYFHYPJRHGVZDY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010349.txt b/BAFG/MSBNK-BAFG-CSL23111010349.txt index 66ffa651fba..8f5e6307c44 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010349.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010349.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCOP(=O)(O)OCCCC CH$IUPAC: InChI=1S/C8H19O4P/c1-3-5-7-11-13(9,10)12-8-6-4-2/h3-8H2,1-2H3,(H,9,10) CH$LINK: CAS 107-66-4 CH$LINK: INCHIKEY JYFHYPJRHGVZDY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010350.txt b/BAFG/MSBNK-BAFG-CSL23111010350.txt index a76d9dad3a9..34249a55f9e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010350.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010350.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCOP(=O)(O)OCCCC CH$IUPAC: InChI=1S/C8H19O4P/c1-3-5-7-11-13(9,10)12-8-6-4-2/h3-8H2,1-2H3,(H,9,10) CH$LINK: CAS 107-66-4 CH$LINK: INCHIKEY JYFHYPJRHGVZDY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010351.txt b/BAFG/MSBNK-BAFG-CSL23111010351.txt index fcfe082b392..3c4df3ed683 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010351.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010351.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCOP(=O)(O)OCCCC CH$IUPAC: InChI=1S/C8H19O4P/c1-3-5-7-11-13(9,10)12-8-6-4-2/h3-8H2,1-2H3,(H,9,10) CH$LINK: CAS 107-66-4 CH$LINK: INCHIKEY JYFHYPJRHGVZDY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010352.txt b/BAFG/MSBNK-BAFG-CSL23111010352.txt index 0bea3aff941..1b1752c6c35 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010352.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010352.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCOP(=O)(O)OCCCC CH$IUPAC: InChI=1S/C8H19O4P/c1-3-5-7-11-13(9,10)12-8-6-4-2/h3-8H2,1-2H3,(H,9,10) CH$LINK: CAS 107-66-4 CH$LINK: INCHIKEY JYFHYPJRHGVZDY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010353.txt b/BAFG/MSBNK-BAFG-CSL23111010353.txt index 61184ce694d..e4fcfdbd0ee 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010353.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010353.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)C(CCC1=CC=CC=C1)NC(C)C(=O)N2C3CCCC3CC2C(=O)O CH$IUPAC: InChI=1S/C23H32N2O5/c1-3-30-23(29)18(13-12-16-8-5-4-6-9-16)24-15(2)21(26)25-19-11-7-10-17(19)14-20(25)22(27)28/h4-6,8-9,15,17-20,24H,3,7,10-14H2,1-2H3,(H,27,28) CH$LINK: CAS 87333-19-5 CH$LINK: INCHIKEY HDACQVRGBOVJII-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010354.txt b/BAFG/MSBNK-BAFG-CSL23111010354.txt index ebe48825d18..af7a18eac44 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010354.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010354.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)C(CCC1=CC=CC=C1)NC(C)C(=O)N2C3CCCC3CC2C(=O)O CH$IUPAC: InChI=1S/C23H32N2O5/c1-3-30-23(29)18(13-12-16-8-5-4-6-9-16)24-15(2)21(26)25-19-11-7-10-17(19)14-20(25)22(27)28/h4-6,8-9,15,17-20,24H,3,7,10-14H2,1-2H3,(H,27,28) CH$LINK: CAS 87333-19-5 CH$LINK: INCHIKEY HDACQVRGBOVJII-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010355.txt b/BAFG/MSBNK-BAFG-CSL23111010355.txt index 2e0c51fb3a3..b8b5ad68b31 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010355.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010355.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)C(CCC1=CC=CC=C1)NC(C)C(=O)N2C3CCCC3CC2C(=O)O CH$IUPAC: InChI=1S/C23H32N2O5/c1-3-30-23(29)18(13-12-16-8-5-4-6-9-16)24-15(2)21(26)25-19-11-7-10-17(19)14-20(25)22(27)28/h4-6,8-9,15,17-20,24H,3,7,10-14H2,1-2H3,(H,27,28) CH$LINK: CAS 87333-19-5 CH$LINK: INCHIKEY HDACQVRGBOVJII-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010356.txt b/BAFG/MSBNK-BAFG-CSL23111010356.txt index ef29a284b11..545565c7df4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010356.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010356.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)C(CCC1=CC=CC=C1)NC(C)C(=O)N2C3CCCC3CC2C(=O)O CH$IUPAC: InChI=1S/C23H32N2O5/c1-3-30-23(29)18(13-12-16-8-5-4-6-9-16)24-15(2)21(26)25-19-11-7-10-17(19)14-20(25)22(27)28/h4-6,8-9,15,17-20,24H,3,7,10-14H2,1-2H3,(H,27,28) CH$LINK: CAS 87333-19-5 CH$LINK: INCHIKEY HDACQVRGBOVJII-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010357.txt b/BAFG/MSBNK-BAFG-CSL23111010357.txt index 53978ae7486..ccd7047ebbd 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010357.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010357.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)C(CCC1=CC=CC=C1)NC(C)C(=O)N2C3CCCC3CC2C(=O)O CH$IUPAC: InChI=1S/C23H32N2O5/c1-3-30-23(29)18(13-12-16-8-5-4-6-9-16)24-15(2)21(26)25-19-11-7-10-17(19)14-20(25)22(27)28/h4-6,8-9,15,17-20,24H,3,7,10-14H2,1-2H3,(H,27,28) CH$LINK: CAS 87333-19-5 CH$LINK: INCHIKEY HDACQVRGBOVJII-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010358.txt b/BAFG/MSBNK-BAFG-CSL23111010358.txt index 3db57e600b6..4a0d6705c90 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010358.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010358.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)C(CCC1=CC=CC=C1)NC(C)C(=O)N2C3CCCC3CC2C(=O)O CH$IUPAC: InChI=1S/C23H32N2O5/c1-3-30-23(29)18(13-12-16-8-5-4-6-9-16)24-15(2)21(26)25-19-11-7-10-17(19)14-20(25)22(27)28/h4-6,8-9,15,17-20,24H,3,7,10-14H2,1-2H3,(H,27,28) CH$LINK: CAS 87333-19-5 CH$LINK: INCHIKEY HDACQVRGBOVJII-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010359.txt b/BAFG/MSBNK-BAFG-CSL23111010359.txt index 830dffe0b26..22feefa1073 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010359.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010359.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)C(CCC1=CC=CC=C1)NC(C)C(=O)N2C3CCCC3CC2C(=O)O CH$IUPAC: InChI=1S/C23H32N2O5/c1-3-30-23(29)18(13-12-16-8-5-4-6-9-16)24-15(2)21(26)25-19-11-7-10-17(19)14-20(25)22(27)28/h4-6,8-9,15,17-20,24H,3,7,10-14H2,1-2H3,(H,27,28) CH$LINK: CAS 87333-19-5 CH$LINK: INCHIKEY HDACQVRGBOVJII-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010360.txt b/BAFG/MSBNK-BAFG-CSL23111010360.txt index b99e523b71a..6ee84b52ff5 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010360.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010360.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)C(CCC1=CC=CC=C1)NC(C)C(=O)N2C3CCCC3CC2C(=O)O CH$IUPAC: InChI=1S/C23H32N2O5/c1-3-30-23(29)18(13-12-16-8-5-4-6-9-16)24-15(2)21(26)25-19-11-7-10-17(19)14-20(25)22(27)28/h4-6,8-9,15,17-20,24H,3,7,10-14H2,1-2H3,(H,27,28) CH$LINK: CAS 87333-19-5 CH$LINK: INCHIKEY HDACQVRGBOVJII-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010361.txt b/BAFG/MSBNK-BAFG-CSL23111010361.txt index 5c4c591619e..4efc90f2a94 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010361.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010361.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)C(CCC1=CC=CC=C1)NC(C)C(=O)N2C3CCCC3CC2C(=O)O CH$IUPAC: InChI=1S/C23H32N2O5/c1-3-30-23(29)18(13-12-16-8-5-4-6-9-16)24-15(2)21(26)25-19-11-7-10-17(19)14-20(25)22(27)28/h4-6,8-9,15,17-20,24H,3,7,10-14H2,1-2H3,(H,27,28) CH$LINK: CAS 87333-19-5 CH$LINK: INCHIKEY HDACQVRGBOVJII-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010362.txt b/BAFG/MSBNK-BAFG-CSL23111010362.txt index 217bb54a957..27d7050e8bd 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010362.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010362.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)C(CCC1=CC=CC=C1)NC(C)C(=O)N2C3CCCC3CC2C(=O)O CH$IUPAC: InChI=1S/C23H32N2O5/c1-3-30-23(29)18(13-12-16-8-5-4-6-9-16)24-15(2)21(26)25-19-11-7-10-17(19)14-20(25)22(27)28/h4-6,8-9,15,17-20,24H,3,7,10-14H2,1-2H3,(H,27,28) CH$LINK: CAS 87333-19-5 CH$LINK: INCHIKEY HDACQVRGBOVJII-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010363.txt b/BAFG/MSBNK-BAFG-CSL23111010363.txt index 3a0b8c3b486..88eecedfcdf 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010363.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010363.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)C(CCC1=CC=CC=C1)NC(C)C(=O)N2C3CCCC3CC2C(=O)O CH$IUPAC: InChI=1S/C23H32N2O5/c1-3-30-23(29)18(13-12-16-8-5-4-6-9-16)24-15(2)21(26)25-19-11-7-10-17(19)14-20(25)22(27)28/h4-6,8-9,15,17-20,24H,3,7,10-14H2,1-2H3,(H,27,28) CH$LINK: CAS 87333-19-5 CH$LINK: INCHIKEY HDACQVRGBOVJII-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010364.txt b/BAFG/MSBNK-BAFG-CSL23111010364.txt index 86341e22328..6546f60316a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010364.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010364.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)C(CCC1=CC=CC=C1)NC(C)C(=O)N2C3CCCC3CC2C(=O)O CH$IUPAC: InChI=1S/C23H32N2O5/c1-3-30-23(29)18(13-12-16-8-5-4-6-9-16)24-15(2)21(26)25-19-11-7-10-17(19)14-20(25)22(27)28/h4-6,8-9,15,17-20,24H,3,7,10-14H2,1-2H3,(H,27,28) CH$LINK: CAS 87333-19-5 CH$LINK: INCHIKEY HDACQVRGBOVJII-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010365.txt b/BAFG/MSBNK-BAFG-CSL23111010365.txt index edeec563b69..cf4c38b15a5 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010365.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010365.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)C(CCC1=CC=CC=C1)NC(C)C(=O)N2C3CCCC3CC2C(=O)O CH$IUPAC: InChI=1S/C23H32N2O5/c1-3-30-23(29)18(13-12-16-8-5-4-6-9-16)24-15(2)21(26)25-19-11-7-10-17(19)14-20(25)22(27)28/h4-6,8-9,15,17-20,24H,3,7,10-14H2,1-2H3,(H,27,28) CH$LINK: CAS 87333-19-5 CH$LINK: INCHIKEY HDACQVRGBOVJII-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010366.txt b/BAFG/MSBNK-BAFG-CSL23111010366.txt index d50fb9c9cec..20eaca89099 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010366.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010366.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)C(CCC1=CC=CC=C1)NC(C)C(=O)N2C3CCCC3CC2C(=O)O CH$IUPAC: InChI=1S/C23H32N2O5/c1-3-30-23(29)18(13-12-16-8-5-4-6-9-16)24-15(2)21(26)25-19-11-7-10-17(19)14-20(25)22(27)28/h4-6,8-9,15,17-20,24H,3,7,10-14H2,1-2H3,(H,27,28) CH$LINK: CAS 87333-19-5 CH$LINK: INCHIKEY HDACQVRGBOVJII-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010367.txt b/BAFG/MSBNK-BAFG-CSL23111010367.txt index 0db0687510e..f9865c23b67 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010367.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010367.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)C(CCC1=CC=CC=C1)NC(C)C(=O)N2C3CCCC3CC2C(=O)O CH$IUPAC: InChI=1S/C23H32N2O5/c1-3-30-23(29)18(13-12-16-8-5-4-6-9-16)24-15(2)21(26)25-19-11-7-10-17(19)14-20(25)22(27)28/h4-6,8-9,15,17-20,24H,3,7,10-14H2,1-2H3,(H,27,28) CH$LINK: CAS 87333-19-5 CH$LINK: INCHIKEY HDACQVRGBOVJII-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010368.txt b/BAFG/MSBNK-BAFG-CSL23111010368.txt index ecf66c97321..8d0ca914139 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010368.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010368.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)C(CCC1=CC=CC=C1)NC(C)C(=O)N2C3CCCC3CC2C(=O)O CH$IUPAC: InChI=1S/C23H32N2O5/c1-3-30-23(29)18(13-12-16-8-5-4-6-9-16)24-15(2)21(26)25-19-11-7-10-17(19)14-20(25)22(27)28/h4-6,8-9,15,17-20,24H,3,7,10-14H2,1-2H3,(H,27,28) CH$LINK: CAS 87333-19-5 CH$LINK: INCHIKEY HDACQVRGBOVJII-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010369.txt b/BAFG/MSBNK-BAFG-CSL23111010369.txt index 8c28d406d92..8f9c1d8b5cc 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010369.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010369.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C1=CC=C(C=C1)OCC(CO)O)C2=CC=C(C=C2)OCC(CO)O CH$IUPAC: InChI=1S/C21H28O6/c1-21(2,15-3-7-19(8-4-15)26-13-17(24)11-22)16-5-9-20(10-6-16)27-14-18(25)12-23/h3-10,17-18,22-25H,11-14H2,1-2H3 CH$LINK: CAS 5581-32-8 CH$LINK: INCHIKEY NISVZEWKUNUGQQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010370.txt b/BAFG/MSBNK-BAFG-CSL23111010370.txt index cd12601822b..7319e8f8cdb 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010370.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010370.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C1=CC=C(C=C1)OCC(CO)O)C2=CC=C(C=C2)OCC(CO)O CH$IUPAC: InChI=1S/C21H28O6/c1-21(2,15-3-7-19(8-4-15)26-13-17(24)11-22)16-5-9-20(10-6-16)27-14-18(25)12-23/h3-10,17-18,22-25H,11-14H2,1-2H3 CH$LINK: CAS 5581-32-8 CH$LINK: INCHIKEY NISVZEWKUNUGQQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010371.txt b/BAFG/MSBNK-BAFG-CSL23111010371.txt index 06a7ebba074..884d6f737df 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010371.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010371.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C1=CC=C(C=C1)OCC(CO)O)C2=CC=C(C=C2)OCC(CO)O CH$IUPAC: InChI=1S/C21H28O6/c1-21(2,15-3-7-19(8-4-15)26-13-17(24)11-22)16-5-9-20(10-6-16)27-14-18(25)12-23/h3-10,17-18,22-25H,11-14H2,1-2H3 CH$LINK: CAS 5581-32-8 CH$LINK: INCHIKEY NISVZEWKUNUGQQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010372.txt b/BAFG/MSBNK-BAFG-CSL23111010372.txt index f6e62919488..c53092a1a6f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010372.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010372.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C1=CC=C(C=C1)OCC(CO)O)C2=CC=C(C=C2)OCC(CO)O CH$IUPAC: InChI=1S/C21H28O6/c1-21(2,15-3-7-19(8-4-15)26-13-17(24)11-22)16-5-9-20(10-6-16)27-14-18(25)12-23/h3-10,17-18,22-25H,11-14H2,1-2H3 CH$LINK: CAS 5581-32-8 CH$LINK: INCHIKEY NISVZEWKUNUGQQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010373.txt b/BAFG/MSBNK-BAFG-CSL23111010373.txt index 0facc6e44e9..2ee643b3959 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010373.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010373.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C1=CC=C(C=C1)OCC(CO)O)C2=CC=C(C=C2)OCC(CO)O CH$IUPAC: InChI=1S/C21H28O6/c1-21(2,15-3-7-19(8-4-15)26-13-17(24)11-22)16-5-9-20(10-6-16)27-14-18(25)12-23/h3-10,17-18,22-25H,11-14H2,1-2H3 CH$LINK: CAS 5581-32-8 CH$LINK: INCHIKEY NISVZEWKUNUGQQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010374.txt b/BAFG/MSBNK-BAFG-CSL23111010374.txt index 042f67cbdf6..975b26261dd 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010374.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010374.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C1=CC=C(C=C1)OCC(CO)O)C2=CC=C(C=C2)OCC(CO)O CH$IUPAC: InChI=1S/C21H28O6/c1-21(2,15-3-7-19(8-4-15)26-13-17(24)11-22)16-5-9-20(10-6-16)27-14-18(25)12-23/h3-10,17-18,22-25H,11-14H2,1-2H3 CH$LINK: CAS 5581-32-8 CH$LINK: INCHIKEY NISVZEWKUNUGQQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010375.txt b/BAFG/MSBNK-BAFG-CSL23111010375.txt index 0a4d6d8bc2d..23f7b56f6e5 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010375.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010375.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C1=CC=C(C=C1)OCC(CO)O)C2=CC=C(C=C2)OCC(CO)O CH$IUPAC: InChI=1S/C21H28O6/c1-21(2,15-3-7-19(8-4-15)26-13-17(24)11-22)16-5-9-20(10-6-16)27-14-18(25)12-23/h3-10,17-18,22-25H,11-14H2,1-2H3 CH$LINK: CAS 5581-32-8 CH$LINK: INCHIKEY NISVZEWKUNUGQQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010376.txt b/BAFG/MSBNK-BAFG-CSL23111010376.txt index 639de49fa26..496cf612785 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010376.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010376.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C1=CC=C(C=C1)OCC(CO)O)C2=CC=C(C=C2)OCC(CO)O CH$IUPAC: InChI=1S/C21H28O6/c1-21(2,15-3-7-19(8-4-15)26-13-17(24)11-22)16-5-9-20(10-6-16)27-14-18(25)12-23/h3-10,17-18,22-25H,11-14H2,1-2H3 CH$LINK: CAS 5581-32-8 CH$LINK: INCHIKEY NISVZEWKUNUGQQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010377.txt b/BAFG/MSBNK-BAFG-CSL23111010377.txt index 3a3f2aa71a6..b638613fdd8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010377.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010377.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C1=CC=C(C=C1)OCC(CO)O)C2=CC=C(C=C2)OCC(CO)O CH$IUPAC: InChI=1S/C21H28O6/c1-21(2,15-3-7-19(8-4-15)26-13-17(24)11-22)16-5-9-20(10-6-16)27-14-18(25)12-23/h3-10,17-18,22-25H,11-14H2,1-2H3 CH$LINK: CAS 5581-32-8 CH$LINK: INCHIKEY NISVZEWKUNUGQQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010378.txt b/BAFG/MSBNK-BAFG-CSL23111010378.txt index e9d9b5528f1..bd0e7bdf4c6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010378.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010378.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C1=CC=C(C=C1)OCC(CO)O)C2=CC=C(C=C2)OCC(CO)O CH$IUPAC: InChI=1S/C21H28O6/c1-21(2,15-3-7-19(8-4-15)26-13-17(24)11-22)16-5-9-20(10-6-16)27-14-18(25)12-23/h3-10,17-18,22-25H,11-14H2,1-2H3 CH$LINK: CAS 5581-32-8 CH$LINK: INCHIKEY NISVZEWKUNUGQQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010379.txt b/BAFG/MSBNK-BAFG-CSL23111010379.txt index 5dae67c6cfa..88a271268cf 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010379.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010379.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C1=CC=C(C=C1)OCC(CO)O)C2=CC=C(C=C2)OCC(CO)O CH$IUPAC: InChI=1S/C21H28O6/c1-21(2,15-3-7-19(8-4-15)26-13-17(24)11-22)16-5-9-20(10-6-16)27-14-18(25)12-23/h3-10,17-18,22-25H,11-14H2,1-2H3 CH$LINK: CAS 5581-32-8 CH$LINK: INCHIKEY NISVZEWKUNUGQQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010380.txt b/BAFG/MSBNK-BAFG-CSL23111010380.txt index db48cdcbcf0..1dcebecfb3d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010380.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010380.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C1=CC=C(C=C1)OCC(CO)O)C2=CC=C(C=C2)OCC(CO)O CH$IUPAC: InChI=1S/C21H28O6/c1-21(2,15-3-7-19(8-4-15)26-13-17(24)11-22)16-5-9-20(10-6-16)27-14-18(25)12-23/h3-10,17-18,22-25H,11-14H2,1-2H3 CH$LINK: CAS 5581-32-8 CH$LINK: INCHIKEY NISVZEWKUNUGQQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010381.txt b/BAFG/MSBNK-BAFG-CSL23111010381.txt index 1703916954e..7ca59a84b7c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010381.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010381.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C1=CC=C(C=C1)OCC(CO)O)C2=CC=C(C=C2)OCC(CO)O CH$IUPAC: InChI=1S/C21H28O6/c1-21(2,15-3-7-19(8-4-15)26-13-17(24)11-22)16-5-9-20(10-6-16)27-14-18(25)12-23/h3-10,17-18,22-25H,11-14H2,1-2H3 CH$LINK: CAS 5581-32-8 CH$LINK: INCHIKEY NISVZEWKUNUGQQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010382.txt b/BAFG/MSBNK-BAFG-CSL23111010382.txt index b96067b837d..c8ebc7b8ce1 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010382.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010382.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C1=CC=C(C=C1)OCC(CO)O)C2=CC=C(C=C2)OCC(CO)O CH$IUPAC: InChI=1S/C21H28O6/c1-21(2,15-3-7-19(8-4-15)26-13-17(24)11-22)16-5-9-20(10-6-16)27-14-18(25)12-23/h3-10,17-18,22-25H,11-14H2,1-2H3 CH$LINK: CAS 5581-32-8 CH$LINK: INCHIKEY NISVZEWKUNUGQQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010383.txt b/BAFG/MSBNK-BAFG-CSL23111010383.txt index 27ceb4eb27b..3a8e3071947 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010383.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010383.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C1=CC=C(C=C1)OCC(CO)O)C2=CC=C(C=C2)OCC(CO)O CH$IUPAC: InChI=1S/C21H28O6/c1-21(2,15-3-7-19(8-4-15)26-13-17(24)11-22)16-5-9-20(10-6-16)27-14-18(25)12-23/h3-10,17-18,22-25H,11-14H2,1-2H3 CH$LINK: CAS 5581-32-8 CH$LINK: INCHIKEY NISVZEWKUNUGQQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010384.txt b/BAFG/MSBNK-BAFG-CSL23111010384.txt index dc98fa52508..3c458df563c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010384.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010384.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C1=CC=C(C=C1)OCC(CO)O)C2=CC=C(C=C2)OCC(CO)O CH$IUPAC: InChI=1S/C21H28O6/c1-21(2,15-3-7-19(8-4-15)26-13-17(24)11-22)16-5-9-20(10-6-16)27-14-18(25)12-23/h3-10,17-18,22-25H,11-14H2,1-2H3 CH$LINK: CAS 5581-32-8 CH$LINK: INCHIKEY NISVZEWKUNUGQQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010385.txt b/BAFG/MSBNK-BAFG-CSL23111010385.txt index 5de95dfdeb1..4c76871d50e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010385.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010385.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(=CN=C1CSC2=NC3=C(N2)C=C(C=C3)OC)C(=O)O)OC CH$IUPAC: InChI=1S/C17H17N3O4S/c1-9-14(18-7-11(16(21)22)15(9)24-3)8-25-17-19-12-5-4-10(23-2)6-13(12)20-17/h4-7H,8H2,1-3H3,(H,19,20)(H,21,22) CH$LINK: CAS 103877-00-5 CH$LINK: INCHIKEY BNOSHBGSJBEMGC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010386.txt b/BAFG/MSBNK-BAFG-CSL23111010386.txt index 4b56b8d0d45..c75d72060b8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010386.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010386.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(=CN=C1CSC2=NC3=C(N2)C=C(C=C3)OC)C(=O)O)OC CH$IUPAC: InChI=1S/C17H17N3O4S/c1-9-14(18-7-11(16(21)22)15(9)24-3)8-25-17-19-12-5-4-10(23-2)6-13(12)20-17/h4-7H,8H2,1-3H3,(H,19,20)(H,21,22) CH$LINK: CAS 103877-00-5 CH$LINK: INCHIKEY BNOSHBGSJBEMGC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010387.txt b/BAFG/MSBNK-BAFG-CSL23111010387.txt index aa654e66056..b9f50c01fee 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010387.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010387.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(=CN=C1CSC2=NC3=C(N2)C=C(C=C3)OC)C(=O)O)OC CH$IUPAC: InChI=1S/C17H17N3O4S/c1-9-14(18-7-11(16(21)22)15(9)24-3)8-25-17-19-12-5-4-10(23-2)6-13(12)20-17/h4-7H,8H2,1-3H3,(H,19,20)(H,21,22) CH$LINK: CAS 103877-00-5 CH$LINK: INCHIKEY BNOSHBGSJBEMGC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010388.txt b/BAFG/MSBNK-BAFG-CSL23111010388.txt index 76035f74f91..27d5fb5b3c2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010388.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010388.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(=CN=C1CSC2=NC3=C(N2)C=C(C=C3)OC)C(=O)O)OC CH$IUPAC: InChI=1S/C17H17N3O4S/c1-9-14(18-7-11(16(21)22)15(9)24-3)8-25-17-19-12-5-4-10(23-2)6-13(12)20-17/h4-7H,8H2,1-3H3,(H,19,20)(H,21,22) CH$LINK: CAS 103877-00-5 CH$LINK: INCHIKEY BNOSHBGSJBEMGC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010389.txt b/BAFG/MSBNK-BAFG-CSL23111010389.txt index 8174b29fe53..e54d4696713 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010389.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010389.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(=CN=C1CSC2=NC3=C(N2)C=C(C=C3)OC)C(=O)O)OC CH$IUPAC: InChI=1S/C17H17N3O4S/c1-9-14(18-7-11(16(21)22)15(9)24-3)8-25-17-19-12-5-4-10(23-2)6-13(12)20-17/h4-7H,8H2,1-3H3,(H,19,20)(H,21,22) CH$LINK: CAS 103877-00-5 CH$LINK: INCHIKEY BNOSHBGSJBEMGC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010390.txt b/BAFG/MSBNK-BAFG-CSL23111010390.txt index 34fc10ae637..fb9182cff7a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010390.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010390.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(=CN=C1CSC2=NC3=C(N2)C=C(C=C3)OC)C(=O)O)OC CH$IUPAC: InChI=1S/C17H17N3O4S/c1-9-14(18-7-11(16(21)22)15(9)24-3)8-25-17-19-12-5-4-10(23-2)6-13(12)20-17/h4-7H,8H2,1-3H3,(H,19,20)(H,21,22) CH$LINK: CAS 103877-00-5 CH$LINK: INCHIKEY BNOSHBGSJBEMGC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010391.txt b/BAFG/MSBNK-BAFG-CSL23111010391.txt index 7c8c799853a..88fc6ce8b13 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010391.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010391.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(=CN=C1CSC2=NC3=C(N2)C=C(C=C3)OC)C(=O)O)OC CH$IUPAC: InChI=1S/C17H17N3O4S/c1-9-14(18-7-11(16(21)22)15(9)24-3)8-25-17-19-12-5-4-10(23-2)6-13(12)20-17/h4-7H,8H2,1-3H3,(H,19,20)(H,21,22) CH$LINK: CAS 103877-00-5 CH$LINK: INCHIKEY BNOSHBGSJBEMGC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010392.txt b/BAFG/MSBNK-BAFG-CSL23111010392.txt index 727699f2321..0306c6bdd17 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010392.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010392.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(=CN=C1CSC2=NC3=C(N2)C=C(C=C3)OC)C(=O)O)OC CH$IUPAC: InChI=1S/C17H17N3O4S/c1-9-14(18-7-11(16(21)22)15(9)24-3)8-25-17-19-12-5-4-10(23-2)6-13(12)20-17/h4-7H,8H2,1-3H3,(H,19,20)(H,21,22) CH$LINK: CAS 103877-00-5 CH$LINK: INCHIKEY BNOSHBGSJBEMGC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010393.txt b/BAFG/MSBNK-BAFG-CSL23111010393.txt index 3fc7fca1471..9debf4a3abc 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010393.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010393.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(=CN=C1CSC2=NC3=C(N2)C=C(C=C3)OC)C(=O)O)OC CH$IUPAC: InChI=1S/C17H17N3O4S/c1-9-14(18-7-11(16(21)22)15(9)24-3)8-25-17-19-12-5-4-10(23-2)6-13(12)20-17/h4-7H,8H2,1-3H3,(H,19,20)(H,21,22) CH$LINK: CAS 103877-00-5 CH$LINK: INCHIKEY BNOSHBGSJBEMGC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010394.txt b/BAFG/MSBNK-BAFG-CSL23111010394.txt index c9d40cc1445..5bf564af8ca 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010394.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010394.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(=CN=C1CSC2=NC3=C(N2)C=C(C=C3)OC)C(=O)O)OC CH$IUPAC: InChI=1S/C17H17N3O4S/c1-9-14(18-7-11(16(21)22)15(9)24-3)8-25-17-19-12-5-4-10(23-2)6-13(12)20-17/h4-7H,8H2,1-3H3,(H,19,20)(H,21,22) CH$LINK: CAS 103877-00-5 CH$LINK: INCHIKEY BNOSHBGSJBEMGC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010395.txt b/BAFG/MSBNK-BAFG-CSL23111010395.txt index 0716b284834..6b65b975581 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010395.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010395.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(=CN=C1CSC2=NC3=C(N2)C=C(C=C3)OC)C(=O)O)OC CH$IUPAC: InChI=1S/C17H17N3O4S/c1-9-14(18-7-11(16(21)22)15(9)24-3)8-25-17-19-12-5-4-10(23-2)6-13(12)20-17/h4-7H,8H2,1-3H3,(H,19,20)(H,21,22) CH$LINK: CAS 103877-00-5 CH$LINK: INCHIKEY BNOSHBGSJBEMGC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010396.txt b/BAFG/MSBNK-BAFG-CSL23111010396.txt index 57f0d9e13aa..183ac090bd7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010396.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010396.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(=CN=C1CSC2=NC3=C(N2)C=C(C=C3)OC)C(=O)O)OC CH$IUPAC: InChI=1S/C17H17N3O4S/c1-9-14(18-7-11(16(21)22)15(9)24-3)8-25-17-19-12-5-4-10(23-2)6-13(12)20-17/h4-7H,8H2,1-3H3,(H,19,20)(H,21,22) CH$LINK: CAS 103877-00-5 CH$LINK: INCHIKEY BNOSHBGSJBEMGC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010397.txt b/BAFG/MSBNK-BAFG-CSL23111010397.txt index 0c85c251a19..501113b8cfb 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010397.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010397.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(=CN=C1CSC2=NC3=C(N2)C=C(C=C3)OC)C(=O)O)OC CH$IUPAC: InChI=1S/C17H17N3O4S/c1-9-14(18-7-11(16(21)22)15(9)24-3)8-25-17-19-12-5-4-10(23-2)6-13(12)20-17/h4-7H,8H2,1-3H3,(H,19,20)(H,21,22) CH$LINK: CAS 103877-00-5 CH$LINK: INCHIKEY BNOSHBGSJBEMGC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010398.txt b/BAFG/MSBNK-BAFG-CSL23111010398.txt index 808bd20138f..1d93e07929f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010398.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010398.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(=CN=C1CSC2=NC3=C(N2)C=C(C=C3)OC)C(=O)O)OC CH$IUPAC: InChI=1S/C17H17N3O4S/c1-9-14(18-7-11(16(21)22)15(9)24-3)8-25-17-19-12-5-4-10(23-2)6-13(12)20-17/h4-7H,8H2,1-3H3,(H,19,20)(H,21,22) CH$LINK: CAS 103877-00-5 CH$LINK: INCHIKEY BNOSHBGSJBEMGC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010399.txt b/BAFG/MSBNK-BAFG-CSL23111010399.txt index 5f53259697c..d7bdd0ea914 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010399.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010399.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(=CN=C1CSC2=NC3=C(N2)C=C(C=C3)OC)C(=O)O)OC CH$IUPAC: InChI=1S/C17H17N3O4S/c1-9-14(18-7-11(16(21)22)15(9)24-3)8-25-17-19-12-5-4-10(23-2)6-13(12)20-17/h4-7H,8H2,1-3H3,(H,19,20)(H,21,22) CH$LINK: CAS 103877-00-5 CH$LINK: INCHIKEY BNOSHBGSJBEMGC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010400.txt b/BAFG/MSBNK-BAFG-CSL23111010400.txt index 4d9e75f3a44..78454a60bb5 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010400.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010400.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(=CN=C1CSC2=NC3=C(N2)C=C(C=C3)OC)C(=O)O)OC CH$IUPAC: InChI=1S/C17H17N3O4S/c1-9-14(18-7-11(16(21)22)15(9)24-3)8-25-17-19-12-5-4-10(23-2)6-13(12)20-17/h4-7H,8H2,1-3H3,(H,19,20)(H,21,22) CH$LINK: CAS 103877-00-5 CH$LINK: INCHIKEY BNOSHBGSJBEMGC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010401.txt b/BAFG/MSBNK-BAFG-CSL23111010401.txt index 5a68634c6a4..423ec446c2d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010401.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010401.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=CC=C(C=C1)C=C(C(=O)OC)C(=O)OC CH$IUPAC: InChI=1S/C13H14O5/c1-16-10-6-4-9(5-7-10)8-11(12(14)17-2)13(15)18-3/h4-8H,1-3H3 CH$LINK: CAS 7443-25-6 CH$LINK: INCHIKEY JMFYZMAVUHNCPW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003480; Organic compounds; Phenylpropanoids and polyketides; Cinnamic acids and derivatives; Cinnamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010402.txt b/BAFG/MSBNK-BAFG-CSL23111010402.txt index ff8b11d5c49..0ad7f9b3017 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010402.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010402.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=CC=C(C=C1)C=C(C(=O)OC)C(=O)OC CH$IUPAC: InChI=1S/C13H14O5/c1-16-10-6-4-9(5-7-10)8-11(12(14)17-2)13(15)18-3/h4-8H,1-3H3 CH$LINK: CAS 7443-25-6 CH$LINK: INCHIKEY JMFYZMAVUHNCPW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003480; Organic compounds; Phenylpropanoids and polyketides; Cinnamic acids and derivatives; Cinnamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010403.txt b/BAFG/MSBNK-BAFG-CSL23111010403.txt index a5be67d3fa3..c769a54f70a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010403.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010403.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=CC=C(C=C1)C=C(C(=O)OC)C(=O)OC CH$IUPAC: InChI=1S/C13H14O5/c1-16-10-6-4-9(5-7-10)8-11(12(14)17-2)13(15)18-3/h4-8H,1-3H3 CH$LINK: CAS 7443-25-6 CH$LINK: INCHIKEY JMFYZMAVUHNCPW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003480; Organic compounds; Phenylpropanoids and polyketides; Cinnamic acids and derivatives; Cinnamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010404.txt b/BAFG/MSBNK-BAFG-CSL23111010404.txt index afe5fa8cec3..21219648929 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010404.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010404.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=CC=C(C=C1)C=C(C(=O)OC)C(=O)OC CH$IUPAC: InChI=1S/C13H14O5/c1-16-10-6-4-9(5-7-10)8-11(12(14)17-2)13(15)18-3/h4-8H,1-3H3 CH$LINK: CAS 7443-25-6 CH$LINK: INCHIKEY JMFYZMAVUHNCPW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003480; Organic compounds; Phenylpropanoids and polyketides; Cinnamic acids and derivatives; Cinnamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010405.txt b/BAFG/MSBNK-BAFG-CSL23111010405.txt index 758c596e098..f4e7037bde9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010405.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010405.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=CC=C(C=C1)C=C(C(=O)OC)C(=O)OC CH$IUPAC: InChI=1S/C13H14O5/c1-16-10-6-4-9(5-7-10)8-11(12(14)17-2)13(15)18-3/h4-8H,1-3H3 CH$LINK: CAS 7443-25-6 CH$LINK: INCHIKEY JMFYZMAVUHNCPW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003480; Organic compounds; Phenylpropanoids and polyketides; Cinnamic acids and derivatives; Cinnamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010406.txt b/BAFG/MSBNK-BAFG-CSL23111010406.txt index 2f6fb5c32b8..5da79e078f2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010406.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010406.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=CC=C(C=C1)C=C(C(=O)OC)C(=O)OC CH$IUPAC: InChI=1S/C13H14O5/c1-16-10-6-4-9(5-7-10)8-11(12(14)17-2)13(15)18-3/h4-8H,1-3H3 CH$LINK: CAS 7443-25-6 CH$LINK: INCHIKEY JMFYZMAVUHNCPW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003480; Organic compounds; Phenylpropanoids and polyketides; Cinnamic acids and derivatives; Cinnamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010407.txt b/BAFG/MSBNK-BAFG-CSL23111010407.txt index 6a7936e8802..e77141d8eb8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010407.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010407.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=CC=C(C=C1)C=C(C(=O)OC)C(=O)OC CH$IUPAC: InChI=1S/C13H14O5/c1-16-10-6-4-9(5-7-10)8-11(12(14)17-2)13(15)18-3/h4-8H,1-3H3 CH$LINK: CAS 7443-25-6 CH$LINK: INCHIKEY JMFYZMAVUHNCPW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003480; Organic compounds; Phenylpropanoids and polyketides; Cinnamic acids and derivatives; Cinnamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010408.txt b/BAFG/MSBNK-BAFG-CSL23111010408.txt index 5e185a32af2..8bfeada6340 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010408.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010408.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=CC=C(C=C1)C=C(C(=O)OC)C(=O)OC CH$IUPAC: InChI=1S/C13H14O5/c1-16-10-6-4-9(5-7-10)8-11(12(14)17-2)13(15)18-3/h4-8H,1-3H3 CH$LINK: CAS 7443-25-6 CH$LINK: INCHIKEY JMFYZMAVUHNCPW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003480; Organic compounds; Phenylpropanoids and polyketides; Cinnamic acids and derivatives; Cinnamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010409.txt b/BAFG/MSBNK-BAFG-CSL23111010409.txt index 3e61a03fc45..702de5ef74d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010409.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010409.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCOC1=CC2=C(C=C1)N=C(N2)NC(=O)OC CH$IUPAC: InChI=1S/C12H15N3O3/c1-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16) CH$LINK: CAS 20559-55-1 CH$LINK: INCHIKEY RAOCRURYZCVHMG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004711; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; 2-benzimidazolylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010410.txt b/BAFG/MSBNK-BAFG-CSL23111010410.txt index 5cf271015ef..f54c12872f3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010410.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010410.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCOC1=CC2=C(C=C1)N=C(N2)NC(=O)OC CH$IUPAC: InChI=1S/C12H15N3O3/c1-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16) CH$LINK: CAS 20559-55-1 CH$LINK: INCHIKEY RAOCRURYZCVHMG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004711; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; 2-benzimidazolylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010411.txt b/BAFG/MSBNK-BAFG-CSL23111010411.txt index cf1afa797b4..a425e1f8d4a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010411.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010411.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCOC1=CC2=C(C=C1)N=C(N2)NC(=O)OC CH$IUPAC: InChI=1S/C12H15N3O3/c1-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16) CH$LINK: CAS 20559-55-1 CH$LINK: INCHIKEY RAOCRURYZCVHMG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004711; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; 2-benzimidazolylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010412.txt b/BAFG/MSBNK-BAFG-CSL23111010412.txt index 8edaf2193f9..17c4d5ddf6a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010412.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010412.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCOC1=CC2=C(C=C1)N=C(N2)NC(=O)OC CH$IUPAC: InChI=1S/C12H15N3O3/c1-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16) CH$LINK: CAS 20559-55-1 CH$LINK: INCHIKEY RAOCRURYZCVHMG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004711; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; 2-benzimidazolylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010413.txt b/BAFG/MSBNK-BAFG-CSL23111010413.txt index f9392d6e816..99bb53e1c6e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010413.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010413.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCOC1=CC2=C(C=C1)N=C(N2)NC(=O)OC CH$IUPAC: InChI=1S/C12H15N3O3/c1-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16) CH$LINK: CAS 20559-55-1 CH$LINK: INCHIKEY RAOCRURYZCVHMG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004711; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; 2-benzimidazolylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010414.txt b/BAFG/MSBNK-BAFG-CSL23111010414.txt index cab2e273388..118236e5ac1 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010414.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010414.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCOC1=CC2=C(C=C1)N=C(N2)NC(=O)OC CH$IUPAC: InChI=1S/C12H15N3O3/c1-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16) CH$LINK: CAS 20559-55-1 CH$LINK: INCHIKEY RAOCRURYZCVHMG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004711; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; 2-benzimidazolylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010415.txt b/BAFG/MSBNK-BAFG-CSL23111010415.txt index 0672d9edfb6..531ddba1180 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010415.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010415.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCOC1=CC2=C(C=C1)N=C(N2)NC(=O)OC CH$IUPAC: InChI=1S/C12H15N3O3/c1-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16) CH$LINK: CAS 20559-55-1 CH$LINK: INCHIKEY RAOCRURYZCVHMG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004711; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; 2-benzimidazolylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010416.txt b/BAFG/MSBNK-BAFG-CSL23111010416.txt index 6f3205cb8a9..e793a241cb7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010416.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010416.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCOC1=CC2=C(C=C1)N=C(N2)NC(=O)OC CH$IUPAC: InChI=1S/C12H15N3O3/c1-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16) CH$LINK: CAS 20559-55-1 CH$LINK: INCHIKEY RAOCRURYZCVHMG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004711; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; 2-benzimidazolylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010417.txt b/BAFG/MSBNK-BAFG-CSL23111010417.txt index e554512c247..ab1e058f2cd 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010417.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010417.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCOC1=CC2=C(C=C1)N=C(N2)NC(=O)OC CH$IUPAC: InChI=1S/C12H15N3O3/c1-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16) CH$LINK: CAS 20559-55-1 CH$LINK: INCHIKEY RAOCRURYZCVHMG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004711; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; 2-benzimidazolylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010418.txt b/BAFG/MSBNK-BAFG-CSL23111010418.txt index d103d6d04f7..2b78127f9e8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010418.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010418.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCOC1=CC2=C(C=C1)N=C(N2)NC(=O)OC CH$IUPAC: InChI=1S/C12H15N3O3/c1-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16) CH$LINK: CAS 20559-55-1 CH$LINK: INCHIKEY RAOCRURYZCVHMG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004711; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; 2-benzimidazolylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010419.txt b/BAFG/MSBNK-BAFG-CSL23111010419.txt index 44903f4125b..5075da22196 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010419.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010419.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCOC1=CC2=C(C=C1)N=C(N2)NC(=O)OC CH$IUPAC: InChI=1S/C12H15N3O3/c1-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16) CH$LINK: CAS 20559-55-1 CH$LINK: INCHIKEY RAOCRURYZCVHMG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004711; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; 2-benzimidazolylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010420.txt b/BAFG/MSBNK-BAFG-CSL23111010420.txt index abed53cadf8..21305b80fcb 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010420.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010420.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCOC1=CC2=C(C=C1)N=C(N2)NC(=O)OC CH$IUPAC: InChI=1S/C12H15N3O3/c1-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16) CH$LINK: CAS 20559-55-1 CH$LINK: INCHIKEY RAOCRURYZCVHMG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004711; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; 2-benzimidazolylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010421.txt b/BAFG/MSBNK-BAFG-CSL23111010421.txt index 186198bcf03..b12f2bb8f9e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010421.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010421.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCOC1=CC2=C(C=C1)N=C(N2)NC(=O)OC CH$IUPAC: InChI=1S/C12H15N3O3/c1-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16) CH$LINK: CAS 20559-55-1 CH$LINK: INCHIKEY RAOCRURYZCVHMG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004711; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; 2-benzimidazolylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010422.txt b/BAFG/MSBNK-BAFG-CSL23111010422.txt index 0d7108bcdd1..28016309968 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010422.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010422.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCOC1=CC2=C(C=C1)N=C(N2)NC(=O)OC CH$IUPAC: InChI=1S/C12H15N3O3/c1-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16) CH$LINK: CAS 20559-55-1 CH$LINK: INCHIKEY RAOCRURYZCVHMG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004711; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; 2-benzimidazolylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010423.txt b/BAFG/MSBNK-BAFG-CSL23111010423.txt index 5987a8d4015..e4546bd6ce6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010423.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010423.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCOC1=CC2=C(C=C1)N=C(N2)NC(=O)OC CH$IUPAC: InChI=1S/C12H15N3O3/c1-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16) CH$LINK: CAS 20559-55-1 CH$LINK: INCHIKEY RAOCRURYZCVHMG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004711; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; 2-benzimidazolylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010424.txt b/BAFG/MSBNK-BAFG-CSL23111010424.txt index 6c224185732..aa2a39b613a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010424.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010424.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCOC1=CC2=C(C=C1)N=C(N2)NC(=O)OC CH$IUPAC: InChI=1S/C12H15N3O3/c1-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16) CH$LINK: CAS 20559-55-1 CH$LINK: INCHIKEY RAOCRURYZCVHMG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004711; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; 2-benzimidazolylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010425.txt b/BAFG/MSBNK-BAFG-CSL23111010425.txt index 238b4bb4c3b..5613396acca 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010425.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010425.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(Cc1cnc2nc(N)nc(N)c2n1)c3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O CH$IUPAC: InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27) CH$LINK: CAS 60388-53-6 CH$LINK: INCHIKEY FBOZXECLQNJBKD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000110; Organic compounds; Organoheterocyclic compounds; Pteridines and derivatives; Pterins and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010426.txt b/BAFG/MSBNK-BAFG-CSL23111010426.txt index f5c3ac23a9d..fd713295940 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010426.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010426.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(Cc1cnc2nc(N)nc(N)c2n1)c3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O CH$IUPAC: InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27) CH$LINK: CAS 60388-53-6 CH$LINK: INCHIKEY FBOZXECLQNJBKD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000110; Organic compounds; Organoheterocyclic compounds; Pteridines and derivatives; Pterins and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010427.txt b/BAFG/MSBNK-BAFG-CSL23111010427.txt index 7662ed38c4f..14d7c2d7b87 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010427.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010427.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(Cc1cnc2nc(N)nc(N)c2n1)c3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O CH$IUPAC: InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27) CH$LINK: CAS 60388-53-6 CH$LINK: INCHIKEY FBOZXECLQNJBKD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000110; Organic compounds; Organoheterocyclic compounds; Pteridines and derivatives; Pterins and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010428.txt b/BAFG/MSBNK-BAFG-CSL23111010428.txt index dcbafe7349b..ed8b0f84913 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010428.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010428.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(Cc1cnc2nc(N)nc(N)c2n1)c3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O CH$IUPAC: InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27) CH$LINK: CAS 60388-53-6 CH$LINK: INCHIKEY FBOZXECLQNJBKD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000110; Organic compounds; Organoheterocyclic compounds; Pteridines and derivatives; Pterins and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010429.txt b/BAFG/MSBNK-BAFG-CSL23111010429.txt index d800c33cb78..ea3f16f17af 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010429.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010429.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(Cc1cnc2nc(N)nc(N)c2n1)c3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O CH$IUPAC: InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27) CH$LINK: CAS 60388-53-6 CH$LINK: INCHIKEY FBOZXECLQNJBKD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000110; Organic compounds; Organoheterocyclic compounds; Pteridines and derivatives; Pterins and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010430.txt b/BAFG/MSBNK-BAFG-CSL23111010430.txt index e36f8436477..c02bc33206d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010430.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010430.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(Cc1cnc2nc(N)nc(N)c2n1)c3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O CH$IUPAC: InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27) CH$LINK: CAS 60388-53-6 CH$LINK: INCHIKEY FBOZXECLQNJBKD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000110; Organic compounds; Organoheterocyclic compounds; Pteridines and derivatives; Pterins and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010431.txt b/BAFG/MSBNK-BAFG-CSL23111010431.txt index e31b9e71d37..34780d65451 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010431.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010431.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(Cc1cnc2nc(N)nc(N)c2n1)c3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O CH$IUPAC: InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27) CH$LINK: CAS 60388-53-6 CH$LINK: INCHIKEY FBOZXECLQNJBKD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000110; Organic compounds; Organoheterocyclic compounds; Pteridines and derivatives; Pterins and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010432.txt b/BAFG/MSBNK-BAFG-CSL23111010432.txt index 962335c7b7d..56df8c3b474 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010432.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010432.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(Cc1cnc2nc(N)nc(N)c2n1)c3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O CH$IUPAC: InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27) CH$LINK: CAS 60388-53-6 CH$LINK: INCHIKEY FBOZXECLQNJBKD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000110; Organic compounds; Organoheterocyclic compounds; Pteridines and derivatives; Pterins and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010433.txt b/BAFG/MSBNK-BAFG-CSL23111010433.txt index 2926a7a62d2..3dff902d1ed 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010433.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010433.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(Cc1cnc2nc(N)nc(N)c2n1)c3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O CH$IUPAC: InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27) CH$LINK: CAS 60388-53-6 CH$LINK: INCHIKEY FBOZXECLQNJBKD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000110; Organic compounds; Organoheterocyclic compounds; Pteridines and derivatives; Pterins and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010434.txt b/BAFG/MSBNK-BAFG-CSL23111010434.txt index 1eee85cc149..f20974941a0 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010434.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010434.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(Cc1cnc2nc(N)nc(N)c2n1)c3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O CH$IUPAC: InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27) CH$LINK: CAS 60388-53-6 CH$LINK: INCHIKEY FBOZXECLQNJBKD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000110; Organic compounds; Organoheterocyclic compounds; Pteridines and derivatives; Pterins and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010435.txt b/BAFG/MSBNK-BAFG-CSL23111010435.txt index beb098d8219..3d04492a1fc 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010435.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010435.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(Cc1cnc2nc(N)nc(N)c2n1)c3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O CH$IUPAC: InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27) CH$LINK: CAS 60388-53-6 CH$LINK: INCHIKEY FBOZXECLQNJBKD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000110; Organic compounds; Organoheterocyclic compounds; Pteridines and derivatives; Pterins and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010436.txt b/BAFG/MSBNK-BAFG-CSL23111010436.txt index c09ed601dd4..b024000f204 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010436.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010436.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(Cc1cnc2nc(N)nc(N)c2n1)c3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O CH$IUPAC: InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27) CH$LINK: CAS 60388-53-6 CH$LINK: INCHIKEY FBOZXECLQNJBKD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000110; Organic compounds; Organoheterocyclic compounds; Pteridines and derivatives; Pterins and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010437.txt b/BAFG/MSBNK-BAFG-CSL23111010437.txt index 2c5c238f1d1..3757584ef2b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010437.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010437.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(Cc1cnc2nc(N)nc(N)c2n1)c3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O CH$IUPAC: InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27) CH$LINK: CAS 60388-53-6 CH$LINK: INCHIKEY FBOZXECLQNJBKD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000110; Organic compounds; Organoheterocyclic compounds; Pteridines and derivatives; Pterins and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010438.txt b/BAFG/MSBNK-BAFG-CSL23111010438.txt index cb8776a48c8..7f2d2263787 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010438.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010438.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(Cc1cnc2nc(N)nc(N)c2n1)c3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O CH$IUPAC: InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27) CH$LINK: CAS 60388-53-6 CH$LINK: INCHIKEY FBOZXECLQNJBKD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000110; Organic compounds; Organoheterocyclic compounds; Pteridines and derivatives; Pterins and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010439.txt b/BAFG/MSBNK-BAFG-CSL23111010439.txt index bcbfb59c526..5baf3a4560d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010439.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010439.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(Cc1cnc2nc(N)nc(N)c2n1)c3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O CH$IUPAC: InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27) CH$LINK: CAS 60388-53-6 CH$LINK: INCHIKEY FBOZXECLQNJBKD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000110; Organic compounds; Organoheterocyclic compounds; Pteridines and derivatives; Pterins and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010440.txt b/BAFG/MSBNK-BAFG-CSL23111010440.txt index 09dfd6763f3..1acdcdf5523 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010440.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010440.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(Cc1cnc2nc(N)nc(N)c2n1)c3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O CH$IUPAC: InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27) CH$LINK: CAS 60388-53-6 CH$LINK: INCHIKEY FBOZXECLQNJBKD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000110; Organic compounds; Organoheterocyclic compounds; Pteridines and derivatives; Pterins and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010441.txt b/BAFG/MSBNK-BAFG-CSL23111010441.txt index d4bf92eb249..e0e46eeb9a9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010441.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010441.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(cc1)C2=COc3cc(O)ccc3C2=O CH$IUPAC: InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H CH$LINK: CAS 486-66-8 CH$LINK: INCHIKEY ZQSIJRDFPHDXIC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002901; Organic compounds; Phenylpropanoids and polyketides; Isoflavonoids; Isoflav-2-enes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010442.txt b/BAFG/MSBNK-BAFG-CSL23111010442.txt index b2e26fb8dd2..c1537ea0a65 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010442.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010442.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(cc1)C2=COc3cc(O)ccc3C2=O CH$IUPAC: InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H CH$LINK: CAS 486-66-8 CH$LINK: INCHIKEY ZQSIJRDFPHDXIC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002901; Organic compounds; Phenylpropanoids and polyketides; Isoflavonoids; Isoflav-2-enes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010443.txt b/BAFG/MSBNK-BAFG-CSL23111010443.txt index d5721ab27de..33ea42eabb1 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010443.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010443.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(cc1)C2=COc3cc(O)ccc3C2=O CH$IUPAC: InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H CH$LINK: CAS 486-66-8 CH$LINK: INCHIKEY ZQSIJRDFPHDXIC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002901; Organic compounds; Phenylpropanoids and polyketides; Isoflavonoids; Isoflav-2-enes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010444.txt b/BAFG/MSBNK-BAFG-CSL23111010444.txt index 9f846a3a7b9..337ac0e5b5c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010444.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010444.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(cc1)C2=COc3cc(O)ccc3C2=O CH$IUPAC: InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H CH$LINK: CAS 486-66-8 CH$LINK: INCHIKEY ZQSIJRDFPHDXIC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002901; Organic compounds; Phenylpropanoids and polyketides; Isoflavonoids; Isoflav-2-enes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010445.txt b/BAFG/MSBNK-BAFG-CSL23111010445.txt index e7c68bea0e5..f6f0fd88e09 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010445.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010445.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(cc1)C2=COc3cc(O)ccc3C2=O CH$IUPAC: InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H CH$LINK: CAS 486-66-8 CH$LINK: INCHIKEY ZQSIJRDFPHDXIC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002901; Organic compounds; Phenylpropanoids and polyketides; Isoflavonoids; Isoflav-2-enes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010446.txt b/BAFG/MSBNK-BAFG-CSL23111010446.txt index ac12a9927d2..53d4d579b4e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010446.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010446.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(cc1)C2=COc3cc(O)ccc3C2=O CH$IUPAC: InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H CH$LINK: CAS 486-66-8 CH$LINK: INCHIKEY ZQSIJRDFPHDXIC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002901; Organic compounds; Phenylpropanoids and polyketides; Isoflavonoids; Isoflav-2-enes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010447.txt b/BAFG/MSBNK-BAFG-CSL23111010447.txt index dec4b88461b..1ba9c883522 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010447.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010447.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(cc1)C2=COc3cc(O)ccc3C2=O CH$IUPAC: InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H CH$LINK: CAS 486-66-8 CH$LINK: INCHIKEY ZQSIJRDFPHDXIC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002901; Organic compounds; Phenylpropanoids and polyketides; Isoflavonoids; Isoflav-2-enes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010448.txt b/BAFG/MSBNK-BAFG-CSL23111010448.txt index 1d463f9a3fb..218b32260c5 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010448.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010448.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(cc1)C2=COc3cc(O)ccc3C2=O CH$IUPAC: InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H CH$LINK: CAS 486-66-8 CH$LINK: INCHIKEY ZQSIJRDFPHDXIC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002901; Organic compounds; Phenylpropanoids and polyketides; Isoflavonoids; Isoflav-2-enes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010449.txt b/BAFG/MSBNK-BAFG-CSL23111010449.txt index 1d914cc7f82..6b5ac50d1ad 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010449.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010449.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(cc1)C2=COc3cc(O)ccc3C2=O CH$IUPAC: InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H CH$LINK: CAS 486-66-8 CH$LINK: INCHIKEY ZQSIJRDFPHDXIC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002901; Organic compounds; Phenylpropanoids and polyketides; Isoflavonoids; Isoflav-2-enes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010450.txt b/BAFG/MSBNK-BAFG-CSL23111010450.txt index 56f1b19b509..dc44133d425 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010450.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010450.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(cc1)C2=COc3cc(O)ccc3C2=O CH$IUPAC: InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H CH$LINK: CAS 486-66-8 CH$LINK: INCHIKEY ZQSIJRDFPHDXIC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002901; Organic compounds; Phenylpropanoids and polyketides; Isoflavonoids; Isoflav-2-enes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010451.txt b/BAFG/MSBNK-BAFG-CSL23111010451.txt index b5212482c14..4f6079d9427 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010451.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010451.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(cc1)C2=COc3cc(O)ccc3C2=O CH$IUPAC: InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H CH$LINK: CAS 486-66-8 CH$LINK: INCHIKEY ZQSIJRDFPHDXIC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002901; Organic compounds; Phenylpropanoids and polyketides; Isoflavonoids; Isoflav-2-enes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010452.txt b/BAFG/MSBNK-BAFG-CSL23111010452.txt index 22871e2d8d9..17245116805 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010452.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010452.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(cc1)C2=COc3cc(O)ccc3C2=O CH$IUPAC: InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H CH$LINK: CAS 486-66-8 CH$LINK: INCHIKEY ZQSIJRDFPHDXIC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002901; Organic compounds; Phenylpropanoids and polyketides; Isoflavonoids; Isoflav-2-enes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010453.txt b/BAFG/MSBNK-BAFG-CSL23111010453.txt index 3b7972c348f..0cce696e600 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010453.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010453.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(cc1)C2=COc3cc(O)ccc3C2=O CH$IUPAC: InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H CH$LINK: CAS 486-66-8 CH$LINK: INCHIKEY ZQSIJRDFPHDXIC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002901; Organic compounds; Phenylpropanoids and polyketides; Isoflavonoids; Isoflav-2-enes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010454.txt b/BAFG/MSBNK-BAFG-CSL23111010454.txt index c698d18666a..aa1256ee110 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010454.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010454.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(cc1)C2=COc3cc(O)ccc3C2=O CH$IUPAC: InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H CH$LINK: CAS 486-66-8 CH$LINK: INCHIKEY ZQSIJRDFPHDXIC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002901; Organic compounds; Phenylpropanoids and polyketides; Isoflavonoids; Isoflav-2-enes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010455.txt b/BAFG/MSBNK-BAFG-CSL23111010455.txt index 4ae57056817..080ea526dea 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010455.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010455.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(cc1)C2=COc3cc(O)ccc3C2=O CH$IUPAC: InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H CH$LINK: CAS 486-66-8 CH$LINK: INCHIKEY ZQSIJRDFPHDXIC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002901; Organic compounds; Phenylpropanoids and polyketides; Isoflavonoids; Isoflav-2-enes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010456.txt b/BAFG/MSBNK-BAFG-CSL23111010456.txt index 4aafa87015c..6754fe941d6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010456.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010456.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(cc1)C2=COc3cc(O)ccc3C2=O CH$IUPAC: InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H CH$LINK: CAS 486-66-8 CH$LINK: INCHIKEY ZQSIJRDFPHDXIC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002901; Organic compounds; Phenylpropanoids and polyketides; Isoflavonoids; Isoflav-2-enes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010457.txt b/BAFG/MSBNK-BAFG-CSL23111010457.txt index 9f051093eda..6c895d7ded1 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010457.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010457.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(C(=C(N1)C)C(=O)OC)C2=CC=CC=C2[N+](=O)[O-])C(=O)OC CH$IUPAC: InChI=1S/C17H18N2O6/c1-9-13(16(20)24-3)15(14(10(2)18-9)17(21)25-4)11-7-5-6-8-12(11)19(22)23/h5-8,15,18H,1-4H3 CH$LINK: CAS 21829-25-4 CH$LINK: INCHIKEY HYIMSNHJOBLJNT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002224; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Hydropyridines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010458.txt b/BAFG/MSBNK-BAFG-CSL23111010458.txt index 563cdf7c0b9..023d27fef09 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010458.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010458.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(C(=C(N1)C)C(=O)OC)C2=CC=CC=C2[N+](=O)[O-])C(=O)OC CH$IUPAC: InChI=1S/C17H18N2O6/c1-9-13(16(20)24-3)15(14(10(2)18-9)17(21)25-4)11-7-5-6-8-12(11)19(22)23/h5-8,15,18H,1-4H3 CH$LINK: CAS 21829-25-4 CH$LINK: INCHIKEY HYIMSNHJOBLJNT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002224; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Hydropyridines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010459.txt b/BAFG/MSBNK-BAFG-CSL23111010459.txt index 083e01ae705..0cb5b1d5a28 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010459.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010459.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(C(=C(N1)C)C(=O)OC)C2=CC=CC=C2[N+](=O)[O-])C(=O)OC CH$IUPAC: InChI=1S/C17H18N2O6/c1-9-13(16(20)24-3)15(14(10(2)18-9)17(21)25-4)11-7-5-6-8-12(11)19(22)23/h5-8,15,18H,1-4H3 CH$LINK: CAS 21829-25-4 CH$LINK: INCHIKEY HYIMSNHJOBLJNT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002224; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Hydropyridines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010460.txt b/BAFG/MSBNK-BAFG-CSL23111010460.txt index 0076b20f959..8efa43c31b5 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010460.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010460.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(C(=C(N1)C)C(=O)OC)C2=CC=CC=C2[N+](=O)[O-])C(=O)OC CH$IUPAC: InChI=1S/C17H18N2O6/c1-9-13(16(20)24-3)15(14(10(2)18-9)17(21)25-4)11-7-5-6-8-12(11)19(22)23/h5-8,15,18H,1-4H3 CH$LINK: CAS 21829-25-4 CH$LINK: INCHIKEY HYIMSNHJOBLJNT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002224; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Hydropyridines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010461.txt b/BAFG/MSBNK-BAFG-CSL23111010461.txt index 33c0409a98c..1971398dd52 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010461.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010461.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(C(=C(N1)C)C(=O)OC)C2=CC=CC=C2[N+](=O)[O-])C(=O)OC CH$IUPAC: InChI=1S/C17H18N2O6/c1-9-13(16(20)24-3)15(14(10(2)18-9)17(21)25-4)11-7-5-6-8-12(11)19(22)23/h5-8,15,18H,1-4H3 CH$LINK: CAS 21829-25-4 CH$LINK: INCHIKEY HYIMSNHJOBLJNT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002224; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Hydropyridines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010462.txt b/BAFG/MSBNK-BAFG-CSL23111010462.txt index 1f414f03a50..65a45e70c9b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010462.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010462.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(C(=C(N1)C)C(=O)OC)C2=CC=CC=C2[N+](=O)[O-])C(=O)OC CH$IUPAC: InChI=1S/C17H18N2O6/c1-9-13(16(20)24-3)15(14(10(2)18-9)17(21)25-4)11-7-5-6-8-12(11)19(22)23/h5-8,15,18H,1-4H3 CH$LINK: CAS 21829-25-4 CH$LINK: INCHIKEY HYIMSNHJOBLJNT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002224; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Hydropyridines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010463.txt b/BAFG/MSBNK-BAFG-CSL23111010463.txt index a3daae51a9f..0f6792b7533 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010463.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010463.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(C(=C(N1)C)C(=O)OC)C2=CC=CC=C2[N+](=O)[O-])C(=O)OC CH$IUPAC: InChI=1S/C17H18N2O6/c1-9-13(16(20)24-3)15(14(10(2)18-9)17(21)25-4)11-7-5-6-8-12(11)19(22)23/h5-8,15,18H,1-4H3 CH$LINK: CAS 21829-25-4 CH$LINK: INCHIKEY HYIMSNHJOBLJNT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002224; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Hydropyridines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010464.txt b/BAFG/MSBNK-BAFG-CSL23111010464.txt index efd295d5022..a3f772e46a9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010464.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010464.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(C(=C(N1)C)C(=O)OC)C2=CC=CC=C2[N+](=O)[O-])C(=O)OC CH$IUPAC: InChI=1S/C17H18N2O6/c1-9-13(16(20)24-3)15(14(10(2)18-9)17(21)25-4)11-7-5-6-8-12(11)19(22)23/h5-8,15,18H,1-4H3 CH$LINK: CAS 21829-25-4 CH$LINK: INCHIKEY HYIMSNHJOBLJNT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002224; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Hydropyridines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010465.txt b/BAFG/MSBNK-BAFG-CSL23111010465.txt index 7fc829c9dc1..8aeb4fb43f8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010465.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010465.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(C(=C(N1)C)C(=O)OC)C2=CC=CC=C2[N+](=O)[O-])C(=O)OC CH$IUPAC: InChI=1S/C17H18N2O6/c1-9-13(16(20)24-3)15(14(10(2)18-9)17(21)25-4)11-7-5-6-8-12(11)19(22)23/h5-8,15,18H,1-4H3 CH$LINK: CAS 21829-25-4 CH$LINK: INCHIKEY HYIMSNHJOBLJNT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002224; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Hydropyridines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010466.txt b/BAFG/MSBNK-BAFG-CSL23111010466.txt index 16bb64d4912..b7a57b4578b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010466.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010466.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(C(=C(N1)C)C(=O)OC)C2=CC=CC=C2[N+](=O)[O-])C(=O)OC CH$IUPAC: InChI=1S/C17H18N2O6/c1-9-13(16(20)24-3)15(14(10(2)18-9)17(21)25-4)11-7-5-6-8-12(11)19(22)23/h5-8,15,18H,1-4H3 CH$LINK: CAS 21829-25-4 CH$LINK: INCHIKEY HYIMSNHJOBLJNT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002224; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Hydropyridines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010467.txt b/BAFG/MSBNK-BAFG-CSL23111010467.txt index 42f31bb7661..965f4e468c6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010467.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010467.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(C(=C(N1)C)C(=O)OC)C2=CC=CC=C2[N+](=O)[O-])C(=O)OC CH$IUPAC: InChI=1S/C17H18N2O6/c1-9-13(16(20)24-3)15(14(10(2)18-9)17(21)25-4)11-7-5-6-8-12(11)19(22)23/h5-8,15,18H,1-4H3 CH$LINK: CAS 21829-25-4 CH$LINK: INCHIKEY HYIMSNHJOBLJNT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002224; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Hydropyridines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010468.txt b/BAFG/MSBNK-BAFG-CSL23111010468.txt index 759031ecdc1..72d6ab50116 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010468.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010468.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(C(=C(N1)C)C(=O)OC)C2=CC=CC=C2[N+](=O)[O-])C(=O)OC CH$IUPAC: InChI=1S/C17H18N2O6/c1-9-13(16(20)24-3)15(14(10(2)18-9)17(21)25-4)11-7-5-6-8-12(11)19(22)23/h5-8,15,18H,1-4H3 CH$LINK: CAS 21829-25-4 CH$LINK: INCHIKEY HYIMSNHJOBLJNT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002224; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Hydropyridines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010469.txt b/BAFG/MSBNK-BAFG-CSL23111010469.txt index c2c4bd4a359..99c2f59cc60 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010469.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010469.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(C(=C(N1)C)C(=O)OC)C2=CC=CC=C2[N+](=O)[O-])C(=O)OC CH$IUPAC: InChI=1S/C17H18N2O6/c1-9-13(16(20)24-3)15(14(10(2)18-9)17(21)25-4)11-7-5-6-8-12(11)19(22)23/h5-8,15,18H,1-4H3 CH$LINK: CAS 21829-25-4 CH$LINK: INCHIKEY HYIMSNHJOBLJNT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002224; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Hydropyridines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010470.txt b/BAFG/MSBNK-BAFG-CSL23111010470.txt index 3fb9c5267cc..f22a2af67c3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010470.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010470.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(C(=C(N1)C)C(=O)OC)C2=CC=CC=C2[N+](=O)[O-])C(=O)OC CH$IUPAC: InChI=1S/C17H18N2O6/c1-9-13(16(20)24-3)15(14(10(2)18-9)17(21)25-4)11-7-5-6-8-12(11)19(22)23/h5-8,15,18H,1-4H3 CH$LINK: CAS 21829-25-4 CH$LINK: INCHIKEY HYIMSNHJOBLJNT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002224; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Hydropyridines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010471.txt b/BAFG/MSBNK-BAFG-CSL23111010471.txt index 41a82e76360..a83fd3c84bc 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010471.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010471.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(C(=C(N1)C)C(=O)OC)C2=CC=CC=C2[N+](=O)[O-])C(=O)OC CH$IUPAC: InChI=1S/C17H18N2O6/c1-9-13(16(20)24-3)15(14(10(2)18-9)17(21)25-4)11-7-5-6-8-12(11)19(22)23/h5-8,15,18H,1-4H3 CH$LINK: CAS 21829-25-4 CH$LINK: INCHIKEY HYIMSNHJOBLJNT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002224; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Hydropyridines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010472.txt b/BAFG/MSBNK-BAFG-CSL23111010472.txt index cb6f20da490..934681b463f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010472.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010472.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(C(=C(N1)C)C(=O)OC)C2=CC=CC=C2[N+](=O)[O-])C(=O)OC CH$IUPAC: InChI=1S/C17H18N2O6/c1-9-13(16(20)24-3)15(14(10(2)18-9)17(21)25-4)11-7-5-6-8-12(11)19(22)23/h5-8,15,18H,1-4H3 CH$LINK: CAS 21829-25-4 CH$LINK: INCHIKEY HYIMSNHJOBLJNT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002224; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Hydropyridines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010473.txt b/BAFG/MSBNK-BAFG-CSL23111010473.txt index c00c3fdecff..808272e9340 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010473.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010473.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(=NO1)NS(=O)(=O)C2=CC=C(C=C2)N CH$IUPAC: InChI=1S/C10H11N3O3S/c1-7-6-10(12-16-7)13-17(14,15)9-4-2-8(11)3-5-9/h2-6H,11H2,1H3,(H,12,13) CH$LINK: CAS 723-46-6 CH$LINK: INCHIKEY JLKIGFTWXXRPMT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010474.txt b/BAFG/MSBNK-BAFG-CSL23111010474.txt index 86a06ab3c78..17aea50e7a4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010474.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010474.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(=NO1)NS(=O)(=O)C2=CC=C(C=C2)N CH$IUPAC: InChI=1S/C10H11N3O3S/c1-7-6-10(12-16-7)13-17(14,15)9-4-2-8(11)3-5-9/h2-6H,11H2,1H3,(H,12,13) CH$LINK: CAS 723-46-6 CH$LINK: INCHIKEY JLKIGFTWXXRPMT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010475.txt b/BAFG/MSBNK-BAFG-CSL23111010475.txt index ab242a480bc..d45c76de7a3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010475.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010475.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(=NO1)NS(=O)(=O)C2=CC=C(C=C2)N CH$IUPAC: InChI=1S/C10H11N3O3S/c1-7-6-10(12-16-7)13-17(14,15)9-4-2-8(11)3-5-9/h2-6H,11H2,1H3,(H,12,13) CH$LINK: CAS 723-46-6 CH$LINK: INCHIKEY JLKIGFTWXXRPMT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010476.txt b/BAFG/MSBNK-BAFG-CSL23111010476.txt index b5ca23c6aef..9ad82f50147 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010476.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010476.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(=NO1)NS(=O)(=O)C2=CC=C(C=C2)N CH$IUPAC: InChI=1S/C10H11N3O3S/c1-7-6-10(12-16-7)13-17(14,15)9-4-2-8(11)3-5-9/h2-6H,11H2,1H3,(H,12,13) CH$LINK: CAS 723-46-6 CH$LINK: INCHIKEY JLKIGFTWXXRPMT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010477.txt b/BAFG/MSBNK-BAFG-CSL23111010477.txt index 7d3dc8c6187..295435f3f2c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010477.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010477.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(=NO1)NS(=O)(=O)C2=CC=C(C=C2)N CH$IUPAC: InChI=1S/C10H11N3O3S/c1-7-6-10(12-16-7)13-17(14,15)9-4-2-8(11)3-5-9/h2-6H,11H2,1H3,(H,12,13) CH$LINK: CAS 723-46-6 CH$LINK: INCHIKEY JLKIGFTWXXRPMT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010478.txt b/BAFG/MSBNK-BAFG-CSL23111010478.txt index 5d53c1a0024..020b5289c85 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010478.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010478.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(=NO1)NS(=O)(=O)C2=CC=C(C=C2)N CH$IUPAC: InChI=1S/C10H11N3O3S/c1-7-6-10(12-16-7)13-17(14,15)9-4-2-8(11)3-5-9/h2-6H,11H2,1H3,(H,12,13) CH$LINK: CAS 723-46-6 CH$LINK: INCHIKEY JLKIGFTWXXRPMT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010479.txt b/BAFG/MSBNK-BAFG-CSL23111010479.txt index e93631710ed..ab890daa793 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010479.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010479.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(=NO1)NS(=O)(=O)C2=CC=C(C=C2)N CH$IUPAC: InChI=1S/C10H11N3O3S/c1-7-6-10(12-16-7)13-17(14,15)9-4-2-8(11)3-5-9/h2-6H,11H2,1H3,(H,12,13) CH$LINK: CAS 723-46-6 CH$LINK: INCHIKEY JLKIGFTWXXRPMT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010480.txt b/BAFG/MSBNK-BAFG-CSL23111010480.txt index 1524df48518..4e44e3340d0 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010480.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010480.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(=NO1)NS(=O)(=O)C2=CC=C(C=C2)N CH$IUPAC: InChI=1S/C10H11N3O3S/c1-7-6-10(12-16-7)13-17(14,15)9-4-2-8(11)3-5-9/h2-6H,11H2,1H3,(H,12,13) CH$LINK: CAS 723-46-6 CH$LINK: INCHIKEY JLKIGFTWXXRPMT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010481.txt b/BAFG/MSBNK-BAFG-CSL23111010481.txt index a6b82d74e4a..6a76ef7ed06 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010481.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010481.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(=NO1)NS(=O)(=O)C2=CC=C(C=C2)N CH$IUPAC: InChI=1S/C10H11N3O3S/c1-7-6-10(12-16-7)13-17(14,15)9-4-2-8(11)3-5-9/h2-6H,11H2,1H3,(H,12,13) CH$LINK: CAS 723-46-6 CH$LINK: INCHIKEY JLKIGFTWXXRPMT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010482.txt b/BAFG/MSBNK-BAFG-CSL23111010482.txt index 0fb2b8b9975..3f41a9777c7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010482.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010482.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(=NO1)NS(=O)(=O)C2=CC=C(C=C2)N CH$IUPAC: InChI=1S/C10H11N3O3S/c1-7-6-10(12-16-7)13-17(14,15)9-4-2-8(11)3-5-9/h2-6H,11H2,1H3,(H,12,13) CH$LINK: CAS 723-46-6 CH$LINK: INCHIKEY JLKIGFTWXXRPMT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010483.txt b/BAFG/MSBNK-BAFG-CSL23111010483.txt index d54c7250bb5..3585a6ac2a1 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010483.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010483.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(=NO1)NS(=O)(=O)C2=CC=C(C=C2)N CH$IUPAC: InChI=1S/C10H11N3O3S/c1-7-6-10(12-16-7)13-17(14,15)9-4-2-8(11)3-5-9/h2-6H,11H2,1H3,(H,12,13) CH$LINK: CAS 723-46-6 CH$LINK: INCHIKEY JLKIGFTWXXRPMT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010484.txt b/BAFG/MSBNK-BAFG-CSL23111010484.txt index 46083217653..b3464cab96a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010484.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010484.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(=NO1)NS(=O)(=O)C2=CC=C(C=C2)N CH$IUPAC: InChI=1S/C10H11N3O3S/c1-7-6-10(12-16-7)13-17(14,15)9-4-2-8(11)3-5-9/h2-6H,11H2,1H3,(H,12,13) CH$LINK: CAS 723-46-6 CH$LINK: INCHIKEY JLKIGFTWXXRPMT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010485.txt b/BAFG/MSBNK-BAFG-CSL23111010485.txt index bc980b6bf65..0e6813db153 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010485.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010485.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(=NO1)NS(=O)(=O)C2=CC=C(C=C2)N CH$IUPAC: InChI=1S/C10H11N3O3S/c1-7-6-10(12-16-7)13-17(14,15)9-4-2-8(11)3-5-9/h2-6H,11H2,1H3,(H,12,13) CH$LINK: CAS 723-46-6 CH$LINK: INCHIKEY JLKIGFTWXXRPMT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010486.txt b/BAFG/MSBNK-BAFG-CSL23111010486.txt index ec146458248..5c78eb2a391 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010486.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010486.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(=NO1)NS(=O)(=O)C2=CC=C(C=C2)N CH$IUPAC: InChI=1S/C10H11N3O3S/c1-7-6-10(12-16-7)13-17(14,15)9-4-2-8(11)3-5-9/h2-6H,11H2,1H3,(H,12,13) CH$LINK: CAS 723-46-6 CH$LINK: INCHIKEY JLKIGFTWXXRPMT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010487.txt b/BAFG/MSBNK-BAFG-CSL23111010487.txt index f39565de5b1..33af28dbdba 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010487.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010487.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(=NO1)NS(=O)(=O)C2=CC=C(C=C2)N CH$IUPAC: InChI=1S/C10H11N3O3S/c1-7-6-10(12-16-7)13-17(14,15)9-4-2-8(11)3-5-9/h2-6H,11H2,1H3,(H,12,13) CH$LINK: CAS 723-46-6 CH$LINK: INCHIKEY JLKIGFTWXXRPMT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010488.txt b/BAFG/MSBNK-BAFG-CSL23111010488.txt index 0836ee58fd7..c77f108bf44 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010488.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010488.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(=NO1)NS(=O)(=O)C2=CC=C(C=C2)N CH$IUPAC: InChI=1S/C10H11N3O3S/c1-7-6-10(12-16-7)13-17(14,15)9-4-2-8(11)3-5-9/h2-6H,11H2,1H3,(H,12,13) CH$LINK: CAS 723-46-6 CH$LINK: INCHIKEY JLKIGFTWXXRPMT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010489.txt b/BAFG/MSBNK-BAFG-CSL23111010489.txt index 8c8fdf43580..d9b74b34ff7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010489.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010489.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCP(=O)(CCCCCCCC)CCCCCCCC CH$IUPAC: InChI=1S/C24H51OP/c1-4-7-10-13-16-19-22-26(25,23-20-17-14-11-8-5-2)24-21-18-15-12-9-6-3/h4-24H2,1-3H3 CH$LINK: CAS 78-50-2 CH$LINK: INCHIKEY ZMBHCYHQLYEYDV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001309; Organic compounds; Organophosphorus compounds; Organic phosphines and derivatives; Organophosphine oxides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010490.txt b/BAFG/MSBNK-BAFG-CSL23111010490.txt index e61736ef565..d18e77e3b42 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010490.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010490.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCP(=O)(CCCCCCCC)CCCCCCCC CH$IUPAC: InChI=1S/C24H51OP/c1-4-7-10-13-16-19-22-26(25,23-20-17-14-11-8-5-2)24-21-18-15-12-9-6-3/h4-24H2,1-3H3 CH$LINK: CAS 78-50-2 CH$LINK: INCHIKEY ZMBHCYHQLYEYDV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001309; Organic compounds; Organophosphorus compounds; Organic phosphines and derivatives; Organophosphine oxides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010491.txt b/BAFG/MSBNK-BAFG-CSL23111010491.txt index 845fad5a492..689f2972161 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010491.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010491.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCP(=O)(CCCCCCCC)CCCCCCCC CH$IUPAC: InChI=1S/C24H51OP/c1-4-7-10-13-16-19-22-26(25,23-20-17-14-11-8-5-2)24-21-18-15-12-9-6-3/h4-24H2,1-3H3 CH$LINK: CAS 78-50-2 CH$LINK: INCHIKEY ZMBHCYHQLYEYDV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001309; Organic compounds; Organophosphorus compounds; Organic phosphines and derivatives; Organophosphine oxides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010492.txt b/BAFG/MSBNK-BAFG-CSL23111010492.txt index 603d2e6783e..695285113a3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010492.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010492.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCP(=O)(CCCCCCCC)CCCCCCCC CH$IUPAC: InChI=1S/C24H51OP/c1-4-7-10-13-16-19-22-26(25,23-20-17-14-11-8-5-2)24-21-18-15-12-9-6-3/h4-24H2,1-3H3 CH$LINK: CAS 78-50-2 CH$LINK: INCHIKEY ZMBHCYHQLYEYDV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001309; Organic compounds; Organophosphorus compounds; Organic phosphines and derivatives; Organophosphine oxides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010493.txt b/BAFG/MSBNK-BAFG-CSL23111010493.txt index 286f9a5959d..ace8e0cccce 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010493.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010493.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCP(=O)(CCCCCCCC)CCCCCCCC CH$IUPAC: InChI=1S/C24H51OP/c1-4-7-10-13-16-19-22-26(25,23-20-17-14-11-8-5-2)24-21-18-15-12-9-6-3/h4-24H2,1-3H3 CH$LINK: CAS 78-50-2 CH$LINK: INCHIKEY ZMBHCYHQLYEYDV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001309; Organic compounds; Organophosphorus compounds; Organic phosphines and derivatives; Organophosphine oxides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010494.txt b/BAFG/MSBNK-BAFG-CSL23111010494.txt index 45cdf90d616..1024a2bd003 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010494.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010494.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCP(=O)(CCCCCCCC)CCCCCCCC CH$IUPAC: InChI=1S/C24H51OP/c1-4-7-10-13-16-19-22-26(25,23-20-17-14-11-8-5-2)24-21-18-15-12-9-6-3/h4-24H2,1-3H3 CH$LINK: CAS 78-50-2 CH$LINK: INCHIKEY ZMBHCYHQLYEYDV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001309; Organic compounds; Organophosphorus compounds; Organic phosphines and derivatives; Organophosphine oxides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010495.txt b/BAFG/MSBNK-BAFG-CSL23111010495.txt index 28bf9246ea0..0a14f857e8a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010495.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010495.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCP(=O)(CCCCCCCC)CCCCCCCC CH$IUPAC: InChI=1S/C24H51OP/c1-4-7-10-13-16-19-22-26(25,23-20-17-14-11-8-5-2)24-21-18-15-12-9-6-3/h4-24H2,1-3H3 CH$LINK: CAS 78-50-2 CH$LINK: INCHIKEY ZMBHCYHQLYEYDV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001309; Organic compounds; Organophosphorus compounds; Organic phosphines and derivatives; Organophosphine oxides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010496.txt b/BAFG/MSBNK-BAFG-CSL23111010496.txt index f364725fc07..324076cdc8c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010496.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010496.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCP(=O)(CCCCCCCC)CCCCCCCC CH$IUPAC: InChI=1S/C24H51OP/c1-4-7-10-13-16-19-22-26(25,23-20-17-14-11-8-5-2)24-21-18-15-12-9-6-3/h4-24H2,1-3H3 CH$LINK: CAS 78-50-2 CH$LINK: INCHIKEY ZMBHCYHQLYEYDV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001309; Organic compounds; Organophosphorus compounds; Organic phosphines and derivatives; Organophosphine oxides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010497.txt b/BAFG/MSBNK-BAFG-CSL23111010497.txt index 2954470bbbd..7b25f662ef6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010497.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010497.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCP(=O)(CCCCCCCC)CCCCCCCC CH$IUPAC: InChI=1S/C24H51OP/c1-4-7-10-13-16-19-22-26(25,23-20-17-14-11-8-5-2)24-21-18-15-12-9-6-3/h4-24H2,1-3H3 CH$LINK: CAS 78-50-2 CH$LINK: INCHIKEY ZMBHCYHQLYEYDV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001309; Organic compounds; Organophosphorus compounds; Organic phosphines and derivatives; Organophosphine oxides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010498.txt b/BAFG/MSBNK-BAFG-CSL23111010498.txt index 1da00ee13fa..37b6ff94e88 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010498.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010498.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCP(=O)(CCCCCCCC)CCCCCCCC CH$IUPAC: InChI=1S/C24H51OP/c1-4-7-10-13-16-19-22-26(25,23-20-17-14-11-8-5-2)24-21-18-15-12-9-6-3/h4-24H2,1-3H3 CH$LINK: CAS 78-50-2 CH$LINK: INCHIKEY ZMBHCYHQLYEYDV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001309; Organic compounds; Organophosphorus compounds; Organic phosphines and derivatives; Organophosphine oxides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010499.txt b/BAFG/MSBNK-BAFG-CSL23111010499.txt index 35bd0dbaf14..f0afe54bfb2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010499.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010499.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCP(=O)(CCCCCCCC)CCCCCCCC CH$IUPAC: InChI=1S/C24H51OP/c1-4-7-10-13-16-19-22-26(25,23-20-17-14-11-8-5-2)24-21-18-15-12-9-6-3/h4-24H2,1-3H3 CH$LINK: CAS 78-50-2 CH$LINK: INCHIKEY ZMBHCYHQLYEYDV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001309; Organic compounds; Organophosphorus compounds; Organic phosphines and derivatives; Organophosphine oxides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010500.txt b/BAFG/MSBNK-BAFG-CSL23111010500.txt index e1366bd8b75..4b680661895 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010500.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010500.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCP(=O)(CCCCCCCC)CCCCCCCC CH$IUPAC: InChI=1S/C24H51OP/c1-4-7-10-13-16-19-22-26(25,23-20-17-14-11-8-5-2)24-21-18-15-12-9-6-3/h4-24H2,1-3H3 CH$LINK: CAS 78-50-2 CH$LINK: INCHIKEY ZMBHCYHQLYEYDV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001309; Organic compounds; Organophosphorus compounds; Organic phosphines and derivatives; Organophosphine oxides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010501.txt b/BAFG/MSBNK-BAFG-CSL23111010501.txt index 853af6b08e9..90d53dcc3a6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010501.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010501.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCP(=O)(CCCCCCCC)CCCCCCCC CH$IUPAC: InChI=1S/C24H51OP/c1-4-7-10-13-16-19-22-26(25,23-20-17-14-11-8-5-2)24-21-18-15-12-9-6-3/h4-24H2,1-3H3 CH$LINK: CAS 78-50-2 CH$LINK: INCHIKEY ZMBHCYHQLYEYDV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001309; Organic compounds; Organophosphorus compounds; Organic phosphines and derivatives; Organophosphine oxides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010502.txt b/BAFG/MSBNK-BAFG-CSL23111010502.txt index 2ffeb77cb76..d807bea7552 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010502.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010502.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCP(=O)(CCCCCCCC)CCCCCCCC CH$IUPAC: InChI=1S/C24H51OP/c1-4-7-10-13-16-19-22-26(25,23-20-17-14-11-8-5-2)24-21-18-15-12-9-6-3/h4-24H2,1-3H3 CH$LINK: CAS 78-50-2 CH$LINK: INCHIKEY ZMBHCYHQLYEYDV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001309; Organic compounds; Organophosphorus compounds; Organic phosphines and derivatives; Organophosphine oxides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010503.txt b/BAFG/MSBNK-BAFG-CSL23111010503.txt index 2d35b61e3f5..21d2ea8948a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010503.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010503.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCP(=O)(CCCCCCCC)CCCCCCCC CH$IUPAC: InChI=1S/C24H51OP/c1-4-7-10-13-16-19-22-26(25,23-20-17-14-11-8-5-2)24-21-18-15-12-9-6-3/h4-24H2,1-3H3 CH$LINK: CAS 78-50-2 CH$LINK: INCHIKEY ZMBHCYHQLYEYDV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001309; Organic compounds; Organophosphorus compounds; Organic phosphines and derivatives; Organophosphine oxides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010504.txt b/BAFG/MSBNK-BAFG-CSL23111010504.txt index c50a4b65ea2..f337a2f7434 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010504.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010504.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCP(=O)(CCCCCCCC)CCCCCCCC CH$IUPAC: InChI=1S/C24H51OP/c1-4-7-10-13-16-19-22-26(25,23-20-17-14-11-8-5-2)24-21-18-15-12-9-6-3/h4-24H2,1-3H3 CH$LINK: CAS 78-50-2 CH$LINK: INCHIKEY ZMBHCYHQLYEYDV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001309; Organic compounds; Organophosphorus compounds; Organic phosphines and derivatives; Organophosphine oxides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010505.txt b/BAFG/MSBNK-BAFG-CSL23111010505.txt index 48ebac1541f..a3ec88c96cc 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010505.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010505.txt @@ -14,6 +14,7 @@ CH$EXACT_MASS: 223.1208 CH$SMILES: CCOCCOC(=O)NC1=CC=C(C=C1)C CH$IUPAC: InChI=1S/C12H17NO3/c1-3-15-8-9-16-12(14)13-11-6-4-10(2)5-7-11/h4-7H,3,8-9H2,1-2H3,(H,13,14) CH$LINK: INCHIKEY QMIOFDKIBZZJLH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004714; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010506.txt b/BAFG/MSBNK-BAFG-CSL23111010506.txt index abe6d4fbdcd..97b4d873761 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010506.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010506.txt @@ -14,6 +14,7 @@ CH$EXACT_MASS: 223.1208 CH$SMILES: CCOCCOC(=O)NC1=CC=C(C=C1)C CH$IUPAC: InChI=1S/C12H17NO3/c1-3-15-8-9-16-12(14)13-11-6-4-10(2)5-7-11/h4-7H,3,8-9H2,1-2H3,(H,13,14) CH$LINK: INCHIKEY QMIOFDKIBZZJLH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004714; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010507.txt b/BAFG/MSBNK-BAFG-CSL23111010507.txt index a996bd683d8..20f218e2ba0 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010507.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010507.txt @@ -14,6 +14,7 @@ CH$EXACT_MASS: 223.1208 CH$SMILES: CCOCCOC(=O)NC1=CC=C(C=C1)C CH$IUPAC: InChI=1S/C12H17NO3/c1-3-15-8-9-16-12(14)13-11-6-4-10(2)5-7-11/h4-7H,3,8-9H2,1-2H3,(H,13,14) CH$LINK: INCHIKEY QMIOFDKIBZZJLH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004714; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010508.txt b/BAFG/MSBNK-BAFG-CSL23111010508.txt index ee262bbe8c2..37d4c29bb00 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010508.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010508.txt @@ -14,6 +14,7 @@ CH$EXACT_MASS: 223.1208 CH$SMILES: CCOCCOC(=O)NC1=CC=C(C=C1)C CH$IUPAC: InChI=1S/C12H17NO3/c1-3-15-8-9-16-12(14)13-11-6-4-10(2)5-7-11/h4-7H,3,8-9H2,1-2H3,(H,13,14) CH$LINK: INCHIKEY QMIOFDKIBZZJLH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004714; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010509.txt b/BAFG/MSBNK-BAFG-CSL23111010509.txt index 2846aafb8c4..ee73f2b737c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010509.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010509.txt @@ -14,6 +14,7 @@ CH$EXACT_MASS: 223.1208 CH$SMILES: CCOCCOC(=O)NC1=CC=C(C=C1)C CH$IUPAC: InChI=1S/C12H17NO3/c1-3-15-8-9-16-12(14)13-11-6-4-10(2)5-7-11/h4-7H,3,8-9H2,1-2H3,(H,13,14) CH$LINK: INCHIKEY QMIOFDKIBZZJLH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004714; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010510.txt b/BAFG/MSBNK-BAFG-CSL23111010510.txt index 17fd7ee41d3..3ed0d98b69b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010510.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010510.txt @@ -14,6 +14,7 @@ CH$EXACT_MASS: 223.1208 CH$SMILES: CCOCCOC(=O)NC1=CC=C(C=C1)C CH$IUPAC: InChI=1S/C12H17NO3/c1-3-15-8-9-16-12(14)13-11-6-4-10(2)5-7-11/h4-7H,3,8-9H2,1-2H3,(H,13,14) CH$LINK: INCHIKEY QMIOFDKIBZZJLH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004714; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010511.txt b/BAFG/MSBNK-BAFG-CSL23111010511.txt index 607e456ce9f..c799c85ed5b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010511.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010511.txt @@ -14,6 +14,7 @@ CH$EXACT_MASS: 223.1208 CH$SMILES: CCOCCOC(=O)NC1=CC=C(C=C1)C CH$IUPAC: InChI=1S/C12H17NO3/c1-3-15-8-9-16-12(14)13-11-6-4-10(2)5-7-11/h4-7H,3,8-9H2,1-2H3,(H,13,14) CH$LINK: INCHIKEY QMIOFDKIBZZJLH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004714; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010512.txt b/BAFG/MSBNK-BAFG-CSL23111010512.txt index 39a647b9cbc..dfb0e53f716 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010512.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010512.txt @@ -14,6 +14,7 @@ CH$EXACT_MASS: 223.1208 CH$SMILES: CCOCCOC(=O)NC1=CC=C(C=C1)C CH$IUPAC: InChI=1S/C12H17NO3/c1-3-15-8-9-16-12(14)13-11-6-4-10(2)5-7-11/h4-7H,3,8-9H2,1-2H3,(H,13,14) CH$LINK: INCHIKEY QMIOFDKIBZZJLH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004714; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010513.txt b/BAFG/MSBNK-BAFG-CSL23111010513.txt index 3dc61314060..2c7bc73e998 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010513.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010513.txt @@ -14,6 +14,7 @@ CH$EXACT_MASS: 223.1208 CH$SMILES: CCOCCOC(=O)NC1=CC=C(C=C1)C CH$IUPAC: InChI=1S/C12H17NO3/c1-3-15-8-9-16-12(14)13-11-6-4-10(2)5-7-11/h4-7H,3,8-9H2,1-2H3,(H,13,14) CH$LINK: INCHIKEY QMIOFDKIBZZJLH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004714; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010514.txt b/BAFG/MSBNK-BAFG-CSL23111010514.txt index 06d5a5e01cf..0d5c550ae25 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010514.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010514.txt @@ -14,6 +14,7 @@ CH$EXACT_MASS: 223.1208 CH$SMILES: CCOCCOC(=O)NC1=CC=C(C=C1)C CH$IUPAC: InChI=1S/C12H17NO3/c1-3-15-8-9-16-12(14)13-11-6-4-10(2)5-7-11/h4-7H,3,8-9H2,1-2H3,(H,13,14) CH$LINK: INCHIKEY QMIOFDKIBZZJLH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004714; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010515.txt b/BAFG/MSBNK-BAFG-CSL23111010515.txt index 559b881a6e4..d659408fe05 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010515.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010515.txt @@ -14,6 +14,7 @@ CH$EXACT_MASS: 223.1208 CH$SMILES: CCOCCOC(=O)NC1=CC=C(C=C1)C CH$IUPAC: InChI=1S/C12H17NO3/c1-3-15-8-9-16-12(14)13-11-6-4-10(2)5-7-11/h4-7H,3,8-9H2,1-2H3,(H,13,14) CH$LINK: INCHIKEY QMIOFDKIBZZJLH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004714; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010516.txt b/BAFG/MSBNK-BAFG-CSL23111010516.txt index 5c998e230f5..c084db538d6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010516.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010516.txt @@ -14,6 +14,7 @@ CH$EXACT_MASS: 223.1208 CH$SMILES: CCOCCOC(=O)NC1=CC=C(C=C1)C CH$IUPAC: InChI=1S/C12H17NO3/c1-3-15-8-9-16-12(14)13-11-6-4-10(2)5-7-11/h4-7H,3,8-9H2,1-2H3,(H,13,14) CH$LINK: INCHIKEY QMIOFDKIBZZJLH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004714; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010517.txt b/BAFG/MSBNK-BAFG-CSL23111010517.txt index 0ce52d27d20..bce5976fb7a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010517.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010517.txt @@ -14,6 +14,7 @@ CH$EXACT_MASS: 223.1208 CH$SMILES: CCOCCOC(=O)NC1=CC=C(C=C1)C CH$IUPAC: InChI=1S/C12H17NO3/c1-3-15-8-9-16-12(14)13-11-6-4-10(2)5-7-11/h4-7H,3,8-9H2,1-2H3,(H,13,14) CH$LINK: INCHIKEY QMIOFDKIBZZJLH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004714; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010518.txt b/BAFG/MSBNK-BAFG-CSL23111010518.txt index 5ff223d0cc2..d06725fb14e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010518.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010518.txt @@ -14,6 +14,7 @@ CH$EXACT_MASS: 223.1208 CH$SMILES: CCOCCOC(=O)NC1=CC=C(C=C1)C CH$IUPAC: InChI=1S/C12H17NO3/c1-3-15-8-9-16-12(14)13-11-6-4-10(2)5-7-11/h4-7H,3,8-9H2,1-2H3,(H,13,14) CH$LINK: INCHIKEY QMIOFDKIBZZJLH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004714; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010519.txt b/BAFG/MSBNK-BAFG-CSL23111010519.txt index 84d0cc85a18..90f16ac0764 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010519.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010519.txt @@ -14,6 +14,7 @@ CH$EXACT_MASS: 223.1208 CH$SMILES: CCOCCOC(=O)NC1=CC=C(C=C1)C CH$IUPAC: InChI=1S/C12H17NO3/c1-3-15-8-9-16-12(14)13-11-6-4-10(2)5-7-11/h4-7H,3,8-9H2,1-2H3,(H,13,14) CH$LINK: INCHIKEY QMIOFDKIBZZJLH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004714; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010520.txt b/BAFG/MSBNK-BAFG-CSL23111010520.txt index 585d23ee1bb..151af4926c7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010520.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010520.txt @@ -14,6 +14,7 @@ CH$EXACT_MASS: 223.1208 CH$SMILES: CCOCCOC(=O)NC1=CC=C(C=C1)C CH$IUPAC: InChI=1S/C12H17NO3/c1-3-15-8-9-16-12(14)13-11-6-4-10(2)5-7-11/h4-7H,3,8-9H2,1-2H3,(H,13,14) CH$LINK: INCHIKEY QMIOFDKIBZZJLH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004714; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010521.txt b/BAFG/MSBNK-BAFG-CSL23111010521.txt index 2794caf1ca6..cf2dcc48bb3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010521.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010521.txt @@ -15,6 +15,7 @@ CH$SMILES: C1C(C(OC1N2C=NC3=C2NC=NC3=O)CO)O CH$IUPAC: InChI=1S/C10H12N4O4/c15-2-6-5(16)1-7(18-6)14-4-13-8-9(14)11-3-12-10(8)17/h3-7,15-16H,1-2H2,(H,11,12,17) CH$LINK: CAS 890-38-0 CH$LINK: INCHIKEY VGONTNSXDCQUGY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002177; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleosides; Purine 2'-deoxyribonucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010522.txt b/BAFG/MSBNK-BAFG-CSL23111010522.txt index d63f5b0ace0..b52a35cbee6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010522.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010522.txt @@ -15,6 +15,7 @@ CH$SMILES: C1C(C(OC1N2C=NC3=C2NC=NC3=O)CO)O CH$IUPAC: InChI=1S/C10H12N4O4/c15-2-6-5(16)1-7(18-6)14-4-13-8-9(14)11-3-12-10(8)17/h3-7,15-16H,1-2H2,(H,11,12,17) CH$LINK: CAS 890-38-0 CH$LINK: INCHIKEY VGONTNSXDCQUGY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002177; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleosides; Purine 2'-deoxyribonucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010523.txt b/BAFG/MSBNK-BAFG-CSL23111010523.txt index cd03fedb0ae..b007d1926d6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010523.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010523.txt @@ -15,6 +15,7 @@ CH$SMILES: C1C(C(OC1N2C=NC3=C2NC=NC3=O)CO)O CH$IUPAC: InChI=1S/C10H12N4O4/c15-2-6-5(16)1-7(18-6)14-4-13-8-9(14)11-3-12-10(8)17/h3-7,15-16H,1-2H2,(H,11,12,17) CH$LINK: CAS 890-38-0 CH$LINK: INCHIKEY VGONTNSXDCQUGY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002177; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleosides; Purine 2'-deoxyribonucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010524.txt b/BAFG/MSBNK-BAFG-CSL23111010524.txt index a1451ba34f6..9f9f8dd42f8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010524.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010524.txt @@ -15,6 +15,7 @@ CH$SMILES: C1C(C(OC1N2C=NC3=C2NC=NC3=O)CO)O CH$IUPAC: InChI=1S/C10H12N4O4/c15-2-6-5(16)1-7(18-6)14-4-13-8-9(14)11-3-12-10(8)17/h3-7,15-16H,1-2H2,(H,11,12,17) CH$LINK: CAS 890-38-0 CH$LINK: INCHIKEY VGONTNSXDCQUGY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002177; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleosides; Purine 2'-deoxyribonucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010525.txt b/BAFG/MSBNK-BAFG-CSL23111010525.txt index 3259301e5e5..0817eb33963 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010525.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010525.txt @@ -15,6 +15,7 @@ CH$SMILES: C1C(C(OC1N2C=NC3=C2NC=NC3=O)CO)O CH$IUPAC: InChI=1S/C10H12N4O4/c15-2-6-5(16)1-7(18-6)14-4-13-8-9(14)11-3-12-10(8)17/h3-7,15-16H,1-2H2,(H,11,12,17) CH$LINK: CAS 890-38-0 CH$LINK: INCHIKEY VGONTNSXDCQUGY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002177; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleosides; Purine 2'-deoxyribonucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010526.txt b/BAFG/MSBNK-BAFG-CSL23111010526.txt index 54399c5ca75..213438c6878 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010526.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010526.txt @@ -15,6 +15,7 @@ CH$SMILES: C1C(C(OC1N2C=NC3=C2NC=NC3=O)CO)O CH$IUPAC: InChI=1S/C10H12N4O4/c15-2-6-5(16)1-7(18-6)14-4-13-8-9(14)11-3-12-10(8)17/h3-7,15-16H,1-2H2,(H,11,12,17) CH$LINK: CAS 890-38-0 CH$LINK: INCHIKEY VGONTNSXDCQUGY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002177; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleosides; Purine 2'-deoxyribonucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010527.txt b/BAFG/MSBNK-BAFG-CSL23111010527.txt index a2ccb6b8d99..75a30125acf 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010527.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010527.txt @@ -15,6 +15,7 @@ CH$SMILES: C1C(C(OC1N2C=NC3=C2NC=NC3=O)CO)O CH$IUPAC: InChI=1S/C10H12N4O4/c15-2-6-5(16)1-7(18-6)14-4-13-8-9(14)11-3-12-10(8)17/h3-7,15-16H,1-2H2,(H,11,12,17) CH$LINK: CAS 890-38-0 CH$LINK: INCHIKEY VGONTNSXDCQUGY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002177; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleosides; Purine 2'-deoxyribonucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010528.txt b/BAFG/MSBNK-BAFG-CSL23111010528.txt index 25180b7dc4d..05a31805734 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010528.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010528.txt @@ -15,6 +15,7 @@ CH$SMILES: C1C(C(OC1N2C=NC3=C2NC=NC3=O)CO)O CH$IUPAC: InChI=1S/C10H12N4O4/c15-2-6-5(16)1-7(18-6)14-4-13-8-9(14)11-3-12-10(8)17/h3-7,15-16H,1-2H2,(H,11,12,17) CH$LINK: CAS 890-38-0 CH$LINK: INCHIKEY VGONTNSXDCQUGY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002177; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleosides; Purine 2'-deoxyribonucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010529.txt b/BAFG/MSBNK-BAFG-CSL23111010529.txt index d65fc90496a..88bbd204d7b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010529.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010529.txt @@ -15,6 +15,7 @@ CH$SMILES: C1C(C(OC1N2C=NC3=C2NC=NC3=O)CO)O CH$IUPAC: InChI=1S/C10H12N4O4/c15-2-6-5(16)1-7(18-6)14-4-13-8-9(14)11-3-12-10(8)17/h3-7,15-16H,1-2H2,(H,11,12,17) CH$LINK: CAS 890-38-0 CH$LINK: INCHIKEY VGONTNSXDCQUGY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002177; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleosides; Purine 2'-deoxyribonucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010530.txt b/BAFG/MSBNK-BAFG-CSL23111010530.txt index ab2ea916822..a6d2a0a5662 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010530.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010530.txt @@ -15,6 +15,7 @@ CH$SMILES: C1C(C(OC1N2C=NC3=C2NC=NC3=O)CO)O CH$IUPAC: InChI=1S/C10H12N4O4/c15-2-6-5(16)1-7(18-6)14-4-13-8-9(14)11-3-12-10(8)17/h3-7,15-16H,1-2H2,(H,11,12,17) CH$LINK: CAS 890-38-0 CH$LINK: INCHIKEY VGONTNSXDCQUGY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002177; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleosides; Purine 2'-deoxyribonucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010531.txt b/BAFG/MSBNK-BAFG-CSL23111010531.txt index 57932f50b77..9a48fa762e6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010531.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010531.txt @@ -15,6 +15,7 @@ CH$SMILES: C1C(C(OC1N2C=NC3=C2NC=NC3=O)CO)O CH$IUPAC: InChI=1S/C10H12N4O4/c15-2-6-5(16)1-7(18-6)14-4-13-8-9(14)11-3-12-10(8)17/h3-7,15-16H,1-2H2,(H,11,12,17) CH$LINK: CAS 890-38-0 CH$LINK: INCHIKEY VGONTNSXDCQUGY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002177; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleosides; Purine 2'-deoxyribonucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010532.txt b/BAFG/MSBNK-BAFG-CSL23111010532.txt index 220efca8f18..313914147f7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010532.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010532.txt @@ -15,6 +15,7 @@ CH$SMILES: C1C(C(OC1N2C=NC3=C2NC=NC3=O)CO)O CH$IUPAC: InChI=1S/C10H12N4O4/c15-2-6-5(16)1-7(18-6)14-4-13-8-9(14)11-3-12-10(8)17/h3-7,15-16H,1-2H2,(H,11,12,17) CH$LINK: CAS 890-38-0 CH$LINK: INCHIKEY VGONTNSXDCQUGY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002177; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleosides; Purine 2'-deoxyribonucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010533.txt b/BAFG/MSBNK-BAFG-CSL23111010533.txt index 87bc0fec196..4503d3ad813 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010533.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010533.txt @@ -15,6 +15,7 @@ CH$SMILES: C1C(C(OC1N2C=NC3=C2NC=NC3=O)CO)O CH$IUPAC: InChI=1S/C10H12N4O4/c15-2-6-5(16)1-7(18-6)14-4-13-8-9(14)11-3-12-10(8)17/h3-7,15-16H,1-2H2,(H,11,12,17) CH$LINK: CAS 890-38-0 CH$LINK: INCHIKEY VGONTNSXDCQUGY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002177; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleosides; Purine 2'-deoxyribonucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010534.txt b/BAFG/MSBNK-BAFG-CSL23111010534.txt index 9b723675c90..10c752e7e42 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010534.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010534.txt @@ -15,6 +15,7 @@ CH$SMILES: C1C(C(OC1N2C=NC3=C2NC=NC3=O)CO)O CH$IUPAC: InChI=1S/C10H12N4O4/c15-2-6-5(16)1-7(18-6)14-4-13-8-9(14)11-3-12-10(8)17/h3-7,15-16H,1-2H2,(H,11,12,17) CH$LINK: CAS 890-38-0 CH$LINK: INCHIKEY VGONTNSXDCQUGY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002177; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleosides; Purine 2'-deoxyribonucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010535.txt b/BAFG/MSBNK-BAFG-CSL23111010535.txt index e6012606785..53944aec02a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010535.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010535.txt @@ -15,6 +15,7 @@ CH$SMILES: C1C(C(OC1N2C=NC3=C2NC=NC3=O)CO)O CH$IUPAC: InChI=1S/C10H12N4O4/c15-2-6-5(16)1-7(18-6)14-4-13-8-9(14)11-3-12-10(8)17/h3-7,15-16H,1-2H2,(H,11,12,17) CH$LINK: CAS 890-38-0 CH$LINK: INCHIKEY VGONTNSXDCQUGY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002177; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleosides; Purine 2'-deoxyribonucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010536.txt b/BAFG/MSBNK-BAFG-CSL23111010536.txt index a3172009333..5fbab271b0f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010536.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010536.txt @@ -15,6 +15,7 @@ CH$SMILES: C1C(C(OC1N2C=NC3=C2NC=NC3=O)CO)O CH$IUPAC: InChI=1S/C10H12N4O4/c15-2-6-5(16)1-7(18-6)14-4-13-8-9(14)11-3-12-10(8)17/h3-7,15-16H,1-2H2,(H,11,12,17) CH$LINK: CAS 890-38-0 CH$LINK: INCHIKEY VGONTNSXDCQUGY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002177; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleosides; Purine 2'-deoxyribonucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010537.txt b/BAFG/MSBNK-BAFG-CSL23111010537.txt index f2cf949ded3..96ef5720a23 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010537.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010537.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)C(=O)C(N1C=NC=N1)OC2=CC=C(C=C2)Cl CH$IUPAC: InChI=1S/C14H16ClN3O2/c1-14(2,3)12(19)13(18-9-16-8-17-18)20-11-6-4-10(15)5-7-11/h4-9,13H,1-3H3 CH$LINK: CAS 43121-43-3 CH$LINK: INCHIKEY WURBVZBTWMNKQT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002341; Organic compounds; Benzenoids; Phenol ethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010538.txt b/BAFG/MSBNK-BAFG-CSL23111010538.txt index 7a623041b6f..9fbf5f158a2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010538.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010538.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)C(=O)C(N1C=NC=N1)OC2=CC=C(C=C2)Cl CH$IUPAC: InChI=1S/C14H16ClN3O2/c1-14(2,3)12(19)13(18-9-16-8-17-18)20-11-6-4-10(15)5-7-11/h4-9,13H,1-3H3 CH$LINK: CAS 43121-43-3 CH$LINK: INCHIKEY WURBVZBTWMNKQT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002341; Organic compounds; Benzenoids; Phenol ethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010539.txt b/BAFG/MSBNK-BAFG-CSL23111010539.txt index 2a4df56ae7c..11d61ca012a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010539.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010539.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)C(=O)C(N1C=NC=N1)OC2=CC=C(C=C2)Cl CH$IUPAC: InChI=1S/C14H16ClN3O2/c1-14(2,3)12(19)13(18-9-16-8-17-18)20-11-6-4-10(15)5-7-11/h4-9,13H,1-3H3 CH$LINK: CAS 43121-43-3 CH$LINK: INCHIKEY WURBVZBTWMNKQT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002341; Organic compounds; Benzenoids; Phenol ethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010540.txt b/BAFG/MSBNK-BAFG-CSL23111010540.txt index f677342b9f2..a83d30c1bff 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010540.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010540.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)C(=O)C(N1C=NC=N1)OC2=CC=C(C=C2)Cl CH$IUPAC: InChI=1S/C14H16ClN3O2/c1-14(2,3)12(19)13(18-9-16-8-17-18)20-11-6-4-10(15)5-7-11/h4-9,13H,1-3H3 CH$LINK: CAS 43121-43-3 CH$LINK: INCHIKEY WURBVZBTWMNKQT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002341; Organic compounds; Benzenoids; Phenol ethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010541.txt b/BAFG/MSBNK-BAFG-CSL23111010541.txt index f2dfda3ea24..963db7f551f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010541.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010541.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)C(=O)C(N1C=NC=N1)OC2=CC=C(C=C2)Cl CH$IUPAC: InChI=1S/C14H16ClN3O2/c1-14(2,3)12(19)13(18-9-16-8-17-18)20-11-6-4-10(15)5-7-11/h4-9,13H,1-3H3 CH$LINK: CAS 43121-43-3 CH$LINK: INCHIKEY WURBVZBTWMNKQT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002341; Organic compounds; Benzenoids; Phenol ethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010542.txt b/BAFG/MSBNK-BAFG-CSL23111010542.txt index 17ae190fe49..dd27ff8e9c5 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010542.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010542.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)C(=O)C(N1C=NC=N1)OC2=CC=C(C=C2)Cl CH$IUPAC: InChI=1S/C14H16ClN3O2/c1-14(2,3)12(19)13(18-9-16-8-17-18)20-11-6-4-10(15)5-7-11/h4-9,13H,1-3H3 CH$LINK: CAS 43121-43-3 CH$LINK: INCHIKEY WURBVZBTWMNKQT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002341; Organic compounds; Benzenoids; Phenol ethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010543.txt b/BAFG/MSBNK-BAFG-CSL23111010543.txt index db27f69d4ac..78148ba1f6e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010543.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010543.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)C(=O)C(N1C=NC=N1)OC2=CC=C(C=C2)Cl CH$IUPAC: InChI=1S/C14H16ClN3O2/c1-14(2,3)12(19)13(18-9-16-8-17-18)20-11-6-4-10(15)5-7-11/h4-9,13H,1-3H3 CH$LINK: CAS 43121-43-3 CH$LINK: INCHIKEY WURBVZBTWMNKQT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002341; Organic compounds; Benzenoids; Phenol ethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010544.txt b/BAFG/MSBNK-BAFG-CSL23111010544.txt index 054ad9f6bd0..f57ad60dc18 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010544.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010544.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)C(=O)C(N1C=NC=N1)OC2=CC=C(C=C2)Cl CH$IUPAC: InChI=1S/C14H16ClN3O2/c1-14(2,3)12(19)13(18-9-16-8-17-18)20-11-6-4-10(15)5-7-11/h4-9,13H,1-3H3 CH$LINK: CAS 43121-43-3 CH$LINK: INCHIKEY WURBVZBTWMNKQT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002341; Organic compounds; Benzenoids; Phenol ethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010545.txt b/BAFG/MSBNK-BAFG-CSL23111010545.txt index f89bb5090c5..6bbbbe17edc 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010545.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010545.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)C(=O)C(N1C=NC=N1)OC2=CC=C(C=C2)Cl CH$IUPAC: InChI=1S/C14H16ClN3O2/c1-14(2,3)12(19)13(18-9-16-8-17-18)20-11-6-4-10(15)5-7-11/h4-9,13H,1-3H3 CH$LINK: CAS 43121-43-3 CH$LINK: INCHIKEY WURBVZBTWMNKQT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002341; Organic compounds; Benzenoids; Phenol ethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010546.txt b/BAFG/MSBNK-BAFG-CSL23111010546.txt index 6a54d2f06c4..bc1e3dd958f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010546.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010546.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)C(=O)C(N1C=NC=N1)OC2=CC=C(C=C2)Cl CH$IUPAC: InChI=1S/C14H16ClN3O2/c1-14(2,3)12(19)13(18-9-16-8-17-18)20-11-6-4-10(15)5-7-11/h4-9,13H,1-3H3 CH$LINK: CAS 43121-43-3 CH$LINK: INCHIKEY WURBVZBTWMNKQT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002341; Organic compounds; Benzenoids; Phenol ethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010547.txt b/BAFG/MSBNK-BAFG-CSL23111010547.txt index 1013078d957..a19d1e11488 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010547.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010547.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)C(=O)C(N1C=NC=N1)OC2=CC=C(C=C2)Cl CH$IUPAC: InChI=1S/C14H16ClN3O2/c1-14(2,3)12(19)13(18-9-16-8-17-18)20-11-6-4-10(15)5-7-11/h4-9,13H,1-3H3 CH$LINK: CAS 43121-43-3 CH$LINK: INCHIKEY WURBVZBTWMNKQT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002341; Organic compounds; Benzenoids; Phenol ethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010548.txt b/BAFG/MSBNK-BAFG-CSL23111010548.txt index 8fd5af0d736..dbf95a7145a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010548.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010548.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)C(=O)C(N1C=NC=N1)OC2=CC=C(C=C2)Cl CH$IUPAC: InChI=1S/C14H16ClN3O2/c1-14(2,3)12(19)13(18-9-16-8-17-18)20-11-6-4-10(15)5-7-11/h4-9,13H,1-3H3 CH$LINK: CAS 43121-43-3 CH$LINK: INCHIKEY WURBVZBTWMNKQT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002341; Organic compounds; Benzenoids; Phenol ethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010549.txt b/BAFG/MSBNK-BAFG-CSL23111010549.txt index 22be61eeaa8..2fc4d8a24b9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010549.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010549.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)C(=O)C(N1C=NC=N1)OC2=CC=C(C=C2)Cl CH$IUPAC: InChI=1S/C14H16ClN3O2/c1-14(2,3)12(19)13(18-9-16-8-17-18)20-11-6-4-10(15)5-7-11/h4-9,13H,1-3H3 CH$LINK: CAS 43121-43-3 CH$LINK: INCHIKEY WURBVZBTWMNKQT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002341; Organic compounds; Benzenoids; Phenol ethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010550.txt b/BAFG/MSBNK-BAFG-CSL23111010550.txt index c246136264e..457dc3edd69 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010550.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010550.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)C(=O)C(N1C=NC=N1)OC2=CC=C(C=C2)Cl CH$IUPAC: InChI=1S/C14H16ClN3O2/c1-14(2,3)12(19)13(18-9-16-8-17-18)20-11-6-4-10(15)5-7-11/h4-9,13H,1-3H3 CH$LINK: CAS 43121-43-3 CH$LINK: INCHIKEY WURBVZBTWMNKQT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002341; Organic compounds; Benzenoids; Phenol ethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010551.txt b/BAFG/MSBNK-BAFG-CSL23111010551.txt index f312655a777..60922ae8e82 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010551.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010551.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)C(=O)C(N1C=NC=N1)OC2=CC=C(C=C2)Cl CH$IUPAC: InChI=1S/C14H16ClN3O2/c1-14(2,3)12(19)13(18-9-16-8-17-18)20-11-6-4-10(15)5-7-11/h4-9,13H,1-3H3 CH$LINK: CAS 43121-43-3 CH$LINK: INCHIKEY WURBVZBTWMNKQT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002341; Organic compounds; Benzenoids; Phenol ethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010552.txt b/BAFG/MSBNK-BAFG-CSL23111010552.txt index 850ead48049..33378092d07 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010552.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010552.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)C(=O)C(N1C=NC=N1)OC2=CC=C(C=C2)Cl CH$IUPAC: InChI=1S/C14H16ClN3O2/c1-14(2,3)12(19)13(18-9-16-8-17-18)20-11-6-4-10(15)5-7-11/h4-9,13H,1-3H3 CH$LINK: CAS 43121-43-3 CH$LINK: INCHIKEY WURBVZBTWMNKQT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002341; Organic compounds; Benzenoids; Phenol ethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010553.txt b/BAFG/MSBNK-BAFG-CSL23111010553.txt index 6bb6953f328..31b6d86f346 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010553.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010553.txt @@ -14,6 +14,7 @@ CH$SMILES: CCC1=CC=CC=C1NC(=O)C(=O)NC2=CC=CC=C2OCC CH$IUPAC: InChI=1S/C18H20N2O3/c1-3-13-9-5-6-10-14(13)19-17(21)18(22)20-15-11-7-8-12-16(15)23-4-2/h5-12H,3-4H2,1-2H3,(H,19,21)(H,20,22) CH$LINK: CAS 23949-66-8 CH$LINK: INCHIKEY YIMHRDBSVCPJOV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010554.txt b/BAFG/MSBNK-BAFG-CSL23111010554.txt index f77f0a1331c..7864cc57115 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010554.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010554.txt @@ -14,6 +14,7 @@ CH$SMILES: CCC1=CC=CC=C1NC(=O)C(=O)NC2=CC=CC=C2OCC CH$IUPAC: InChI=1S/C18H20N2O3/c1-3-13-9-5-6-10-14(13)19-17(21)18(22)20-15-11-7-8-12-16(15)23-4-2/h5-12H,3-4H2,1-2H3,(H,19,21)(H,20,22) CH$LINK: CAS 23949-66-8 CH$LINK: INCHIKEY YIMHRDBSVCPJOV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010555.txt b/BAFG/MSBNK-BAFG-CSL23111010555.txt index 7e10d753e14..4a0e1a670c3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010555.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010555.txt @@ -14,6 +14,7 @@ CH$SMILES: CCC1=CC=CC=C1NC(=O)C(=O)NC2=CC=CC=C2OCC CH$IUPAC: InChI=1S/C18H20N2O3/c1-3-13-9-5-6-10-14(13)19-17(21)18(22)20-15-11-7-8-12-16(15)23-4-2/h5-12H,3-4H2,1-2H3,(H,19,21)(H,20,22) CH$LINK: CAS 23949-66-8 CH$LINK: INCHIKEY YIMHRDBSVCPJOV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010556.txt b/BAFG/MSBNK-BAFG-CSL23111010556.txt index 5cc7ac7ed05..cdec52176de 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010556.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010556.txt @@ -14,6 +14,7 @@ CH$SMILES: CCC1=CC=CC=C1NC(=O)C(=O)NC2=CC=CC=C2OCC CH$IUPAC: InChI=1S/C18H20N2O3/c1-3-13-9-5-6-10-14(13)19-17(21)18(22)20-15-11-7-8-12-16(15)23-4-2/h5-12H,3-4H2,1-2H3,(H,19,21)(H,20,22) CH$LINK: CAS 23949-66-8 CH$LINK: INCHIKEY YIMHRDBSVCPJOV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010557.txt b/BAFG/MSBNK-BAFG-CSL23111010557.txt index c79b3577201..444bd70f2fd 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010557.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010557.txt @@ -14,6 +14,7 @@ CH$SMILES: CCC1=CC=CC=C1NC(=O)C(=O)NC2=CC=CC=C2OCC CH$IUPAC: InChI=1S/C18H20N2O3/c1-3-13-9-5-6-10-14(13)19-17(21)18(22)20-15-11-7-8-12-16(15)23-4-2/h5-12H,3-4H2,1-2H3,(H,19,21)(H,20,22) CH$LINK: CAS 23949-66-8 CH$LINK: INCHIKEY YIMHRDBSVCPJOV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010558.txt b/BAFG/MSBNK-BAFG-CSL23111010558.txt index 475436f7a86..c4ce72fb51e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010558.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010558.txt @@ -14,6 +14,7 @@ CH$SMILES: CCC1=CC=CC=C1NC(=O)C(=O)NC2=CC=CC=C2OCC CH$IUPAC: InChI=1S/C18H20N2O3/c1-3-13-9-5-6-10-14(13)19-17(21)18(22)20-15-11-7-8-12-16(15)23-4-2/h5-12H,3-4H2,1-2H3,(H,19,21)(H,20,22) CH$LINK: CAS 23949-66-8 CH$LINK: INCHIKEY YIMHRDBSVCPJOV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010559.txt b/BAFG/MSBNK-BAFG-CSL23111010559.txt index 6e596dc01f2..5e500ba016d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010559.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010559.txt @@ -14,6 +14,7 @@ CH$SMILES: CCC1=CC=CC=C1NC(=O)C(=O)NC2=CC=CC=C2OCC CH$IUPAC: InChI=1S/C18H20N2O3/c1-3-13-9-5-6-10-14(13)19-17(21)18(22)20-15-11-7-8-12-16(15)23-4-2/h5-12H,3-4H2,1-2H3,(H,19,21)(H,20,22) CH$LINK: CAS 23949-66-8 CH$LINK: INCHIKEY YIMHRDBSVCPJOV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010560.txt b/BAFG/MSBNK-BAFG-CSL23111010560.txt index 4a63f2f82d8..cdf39059ced 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010560.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010560.txt @@ -14,6 +14,7 @@ CH$SMILES: CCC1=CC=CC=C1NC(=O)C(=O)NC2=CC=CC=C2OCC CH$IUPAC: InChI=1S/C18H20N2O3/c1-3-13-9-5-6-10-14(13)19-17(21)18(22)20-15-11-7-8-12-16(15)23-4-2/h5-12H,3-4H2,1-2H3,(H,19,21)(H,20,22) CH$LINK: CAS 23949-66-8 CH$LINK: INCHIKEY YIMHRDBSVCPJOV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010561.txt b/BAFG/MSBNK-BAFG-CSL23111010561.txt index e1bc54f9b0a..afed0d238ac 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010561.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010561.txt @@ -14,6 +14,7 @@ CH$SMILES: CCC1=CC=CC=C1NC(=O)C(=O)NC2=CC=CC=C2OCC CH$IUPAC: InChI=1S/C18H20N2O3/c1-3-13-9-5-6-10-14(13)19-17(21)18(22)20-15-11-7-8-12-16(15)23-4-2/h5-12H,3-4H2,1-2H3,(H,19,21)(H,20,22) CH$LINK: CAS 23949-66-8 CH$LINK: INCHIKEY YIMHRDBSVCPJOV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010562.txt b/BAFG/MSBNK-BAFG-CSL23111010562.txt index 7e2e925e755..1bac17208a3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010562.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010562.txt @@ -14,6 +14,7 @@ CH$SMILES: CCC1=CC=CC=C1NC(=O)C(=O)NC2=CC=CC=C2OCC CH$IUPAC: InChI=1S/C18H20N2O3/c1-3-13-9-5-6-10-14(13)19-17(21)18(22)20-15-11-7-8-12-16(15)23-4-2/h5-12H,3-4H2,1-2H3,(H,19,21)(H,20,22) CH$LINK: CAS 23949-66-8 CH$LINK: INCHIKEY YIMHRDBSVCPJOV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010563.txt b/BAFG/MSBNK-BAFG-CSL23111010563.txt index d7c9f26f250..ed3f211c466 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010563.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010563.txt @@ -14,6 +14,7 @@ CH$SMILES: CCC1=CC=CC=C1NC(=O)C(=O)NC2=CC=CC=C2OCC CH$IUPAC: InChI=1S/C18H20N2O3/c1-3-13-9-5-6-10-14(13)19-17(21)18(22)20-15-11-7-8-12-16(15)23-4-2/h5-12H,3-4H2,1-2H3,(H,19,21)(H,20,22) CH$LINK: CAS 23949-66-8 CH$LINK: INCHIKEY YIMHRDBSVCPJOV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010564.txt b/BAFG/MSBNK-BAFG-CSL23111010564.txt index d405ad2e14e..996abdc0bc0 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010564.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010564.txt @@ -14,6 +14,7 @@ CH$SMILES: CCC1=CC=CC=C1NC(=O)C(=O)NC2=CC=CC=C2OCC CH$IUPAC: InChI=1S/C18H20N2O3/c1-3-13-9-5-6-10-14(13)19-17(21)18(22)20-15-11-7-8-12-16(15)23-4-2/h5-12H,3-4H2,1-2H3,(H,19,21)(H,20,22) CH$LINK: CAS 23949-66-8 CH$LINK: INCHIKEY YIMHRDBSVCPJOV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010565.txt b/BAFG/MSBNK-BAFG-CSL23111010565.txt index 28a8fdf7029..638e1e04371 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010565.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010565.txt @@ -14,6 +14,7 @@ CH$SMILES: CCC1=CC=CC=C1NC(=O)C(=O)NC2=CC=CC=C2OCC CH$IUPAC: InChI=1S/C18H20N2O3/c1-3-13-9-5-6-10-14(13)19-17(21)18(22)20-15-11-7-8-12-16(15)23-4-2/h5-12H,3-4H2,1-2H3,(H,19,21)(H,20,22) CH$LINK: CAS 23949-66-8 CH$LINK: INCHIKEY YIMHRDBSVCPJOV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010566.txt b/BAFG/MSBNK-BAFG-CSL23111010566.txt index d54b2b07815..09d6fefde7c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010566.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010566.txt @@ -14,6 +14,7 @@ CH$SMILES: CCC1=CC=CC=C1NC(=O)C(=O)NC2=CC=CC=C2OCC CH$IUPAC: InChI=1S/C18H20N2O3/c1-3-13-9-5-6-10-14(13)19-17(21)18(22)20-15-11-7-8-12-16(15)23-4-2/h5-12H,3-4H2,1-2H3,(H,19,21)(H,20,22) CH$LINK: CAS 23949-66-8 CH$LINK: INCHIKEY YIMHRDBSVCPJOV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010567.txt b/BAFG/MSBNK-BAFG-CSL23111010567.txt index 0f4f589a792..86156c87a5f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010567.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010567.txt @@ -14,6 +14,7 @@ CH$SMILES: CCC1=CC=CC=C1NC(=O)C(=O)NC2=CC=CC=C2OCC CH$IUPAC: InChI=1S/C18H20N2O3/c1-3-13-9-5-6-10-14(13)19-17(21)18(22)20-15-11-7-8-12-16(15)23-4-2/h5-12H,3-4H2,1-2H3,(H,19,21)(H,20,22) CH$LINK: CAS 23949-66-8 CH$LINK: INCHIKEY YIMHRDBSVCPJOV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010568.txt b/BAFG/MSBNK-BAFG-CSL23111010568.txt index db1f86a7fc3..7a485a885eb 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010568.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010568.txt @@ -14,6 +14,7 @@ CH$SMILES: CCC1=CC=CC=C1NC(=O)C(=O)NC2=CC=CC=C2OCC CH$IUPAC: InChI=1S/C18H20N2O3/c1-3-13-9-5-6-10-14(13)19-17(21)18(22)20-15-11-7-8-12-16(15)23-4-2/h5-12H,3-4H2,1-2H3,(H,19,21)(H,20,22) CH$LINK: CAS 23949-66-8 CH$LINK: INCHIKEY YIMHRDBSVCPJOV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010569.txt b/BAFG/MSBNK-BAFG-CSL23111010569.txt index cbe5d04216d..a323a9b8cf6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010569.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010569.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CCC2(CC1)CC(=O)OC2 CH$IUPAC: InChI=1S/C9H14O2/c10-8-6-9(7-11-8)4-2-1-3-5-9/h1-7H2 CH$LINK: CAS 7236-78-4 CH$LINK: INCHIKEY CKICBBJJCUQLPO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001245; Organic compounds; Organoheterocyclic compounds; Lactones; Gamma butyrolactones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010570.txt b/BAFG/MSBNK-BAFG-CSL23111010570.txt index b1c6200c63f..cdd84be9268 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010570.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010570.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CCC2(CC1)CC(=O)OC2 CH$IUPAC: InChI=1S/C9H14O2/c10-8-6-9(7-11-8)4-2-1-3-5-9/h1-7H2 CH$LINK: CAS 7236-78-4 CH$LINK: INCHIKEY CKICBBJJCUQLPO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001245; Organic compounds; Organoheterocyclic compounds; Lactones; Gamma butyrolactones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010571.txt b/BAFG/MSBNK-BAFG-CSL23111010571.txt index 8e2daac244e..394d75fbf2e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010571.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010571.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CCC2(CC1)CC(=O)OC2 CH$IUPAC: InChI=1S/C9H14O2/c10-8-6-9(7-11-8)4-2-1-3-5-9/h1-7H2 CH$LINK: CAS 7236-78-4 CH$LINK: INCHIKEY CKICBBJJCUQLPO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001245; Organic compounds; Organoheterocyclic compounds; Lactones; Gamma butyrolactones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010572.txt b/BAFG/MSBNK-BAFG-CSL23111010572.txt index 3c5eef8d05d..3a791ea3f08 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010572.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010572.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CCC2(CC1)CC(=O)OC2 CH$IUPAC: InChI=1S/C9H14O2/c10-8-6-9(7-11-8)4-2-1-3-5-9/h1-7H2 CH$LINK: CAS 7236-78-4 CH$LINK: INCHIKEY CKICBBJJCUQLPO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001245; Organic compounds; Organoheterocyclic compounds; Lactones; Gamma butyrolactones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010573.txt b/BAFG/MSBNK-BAFG-CSL23111010573.txt index 74ea35f2f87..f62afd335e1 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010573.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010573.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CCC2(CC1)CC(=O)OC2 CH$IUPAC: InChI=1S/C9H14O2/c10-8-6-9(7-11-8)4-2-1-3-5-9/h1-7H2 CH$LINK: CAS 7236-78-4 CH$LINK: INCHIKEY CKICBBJJCUQLPO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001245; Organic compounds; Organoheterocyclic compounds; Lactones; Gamma butyrolactones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010574.txt b/BAFG/MSBNK-BAFG-CSL23111010574.txt index 35322ac470e..369910c5472 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010574.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010574.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CCC2(CC1)CC(=O)OC2 CH$IUPAC: InChI=1S/C9H14O2/c10-8-6-9(7-11-8)4-2-1-3-5-9/h1-7H2 CH$LINK: CAS 7236-78-4 CH$LINK: INCHIKEY CKICBBJJCUQLPO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001245; Organic compounds; Organoheterocyclic compounds; Lactones; Gamma butyrolactones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010575.txt b/BAFG/MSBNK-BAFG-CSL23111010575.txt index 5fa8d08a122..864c1564be5 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010575.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010575.txt @@ -15,6 +15,7 @@ CH$SMILES: COCCOC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC=CC(=C3)C#C)OCCOC CH$IUPAC: InChI=1S/C22H23N3O4/c1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22/h1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25) CH$LINK: CAS 183321-74-6 CH$LINK: INCHIKEY AAKJLRGGTJKAMG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004789; Organic compounds; Organoheterocyclic compounds; Diazanaphthalenes; Benzodiazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010576.txt b/BAFG/MSBNK-BAFG-CSL23111010576.txt index 29ab6e4ba0b..81f85ab1588 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010576.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010576.txt @@ -15,6 +15,7 @@ CH$SMILES: COCCOC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC=CC(=C3)C#C)OCCOC CH$IUPAC: InChI=1S/C22H23N3O4/c1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22/h1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25) CH$LINK: CAS 183321-74-6 CH$LINK: INCHIKEY AAKJLRGGTJKAMG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004789; Organic compounds; Organoheterocyclic compounds; Diazanaphthalenes; Benzodiazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010577.txt b/BAFG/MSBNK-BAFG-CSL23111010577.txt index 5418ddd4849..43ebb668d32 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010577.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010577.txt @@ -15,6 +15,7 @@ CH$SMILES: COCCOC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC=CC(=C3)C#C)OCCOC CH$IUPAC: InChI=1S/C22H23N3O4/c1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22/h1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25) CH$LINK: CAS 183321-74-6 CH$LINK: INCHIKEY AAKJLRGGTJKAMG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004789; Organic compounds; Organoheterocyclic compounds; Diazanaphthalenes; Benzodiazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010578.txt b/BAFG/MSBNK-BAFG-CSL23111010578.txt index 6e193b964fb..57930e8484d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010578.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010578.txt @@ -15,6 +15,7 @@ CH$SMILES: COCCOC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC=CC(=C3)C#C)OCCOC CH$IUPAC: InChI=1S/C22H23N3O4/c1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22/h1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25) CH$LINK: CAS 183321-74-6 CH$LINK: INCHIKEY AAKJLRGGTJKAMG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004789; Organic compounds; Organoheterocyclic compounds; Diazanaphthalenes; Benzodiazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010579.txt b/BAFG/MSBNK-BAFG-CSL23111010579.txt index bcfcf58394b..8ad348f4095 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010579.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010579.txt @@ -15,6 +15,7 @@ CH$SMILES: COCCOC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC=CC(=C3)C#C)OCCOC CH$IUPAC: InChI=1S/C22H23N3O4/c1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22/h1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25) CH$LINK: CAS 183321-74-6 CH$LINK: INCHIKEY AAKJLRGGTJKAMG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004789; Organic compounds; Organoheterocyclic compounds; Diazanaphthalenes; Benzodiazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010580.txt b/BAFG/MSBNK-BAFG-CSL23111010580.txt index 18b4477c927..97e43a3458a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010580.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010580.txt @@ -15,6 +15,7 @@ CH$SMILES: COCCOC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC=CC(=C3)C#C)OCCOC CH$IUPAC: InChI=1S/C22H23N3O4/c1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22/h1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25) CH$LINK: CAS 183321-74-6 CH$LINK: INCHIKEY AAKJLRGGTJKAMG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004789; Organic compounds; Organoheterocyclic compounds; Diazanaphthalenes; Benzodiazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010581.txt b/BAFG/MSBNK-BAFG-CSL23111010581.txt index e118b424f2c..7ad871a3162 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010581.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010581.txt @@ -15,6 +15,7 @@ CH$SMILES: COCCOC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC=CC(=C3)C#C)OCCOC CH$IUPAC: InChI=1S/C22H23N3O4/c1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22/h1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25) CH$LINK: CAS 183321-74-6 CH$LINK: INCHIKEY AAKJLRGGTJKAMG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004789; Organic compounds; Organoheterocyclic compounds; Diazanaphthalenes; Benzodiazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010582.txt b/BAFG/MSBNK-BAFG-CSL23111010582.txt index ba46a153914..16b0c889150 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010582.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010582.txt @@ -15,6 +15,7 @@ CH$SMILES: COCCOC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC=CC(=C3)C#C)OCCOC CH$IUPAC: InChI=1S/C22H23N3O4/c1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22/h1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25) CH$LINK: CAS 183321-74-6 CH$LINK: INCHIKEY AAKJLRGGTJKAMG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004789; Organic compounds; Organoheterocyclic compounds; Diazanaphthalenes; Benzodiazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010583.txt b/BAFG/MSBNK-BAFG-CSL23111010583.txt index 2ebde97fb5a..741d6434ada 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010583.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010583.txt @@ -15,6 +15,7 @@ CH$SMILES: COCCOC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC=CC(=C3)C#C)OCCOC CH$IUPAC: InChI=1S/C22H23N3O4/c1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22/h1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25) CH$LINK: CAS 183321-74-6 CH$LINK: INCHIKEY AAKJLRGGTJKAMG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004789; Organic compounds; Organoheterocyclic compounds; Diazanaphthalenes; Benzodiazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010584.txt b/BAFG/MSBNK-BAFG-CSL23111010584.txt index 071fbf92e6e..b9d4431d197 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010584.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010584.txt @@ -15,6 +15,7 @@ CH$SMILES: COCCOC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC=CC(=C3)C#C)OCCOC CH$IUPAC: InChI=1S/C22H23N3O4/c1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22/h1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25) CH$LINK: CAS 183321-74-6 CH$LINK: INCHIKEY AAKJLRGGTJKAMG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004789; Organic compounds; Organoheterocyclic compounds; Diazanaphthalenes; Benzodiazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010585.txt b/BAFG/MSBNK-BAFG-CSL23111010585.txt index 03232124359..39da99e4ad1 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010585.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010585.txt @@ -15,6 +15,7 @@ CH$SMILES: COCCOC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC=CC(=C3)C#C)OCCOC CH$IUPAC: InChI=1S/C22H23N3O4/c1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22/h1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25) CH$LINK: CAS 183321-74-6 CH$LINK: INCHIKEY AAKJLRGGTJKAMG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004789; Organic compounds; Organoheterocyclic compounds; Diazanaphthalenes; Benzodiazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010586.txt b/BAFG/MSBNK-BAFG-CSL23111010586.txt index 4aa0889721b..bf72908d4c2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010586.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010586.txt @@ -15,6 +15,7 @@ CH$SMILES: COCCOC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC=CC(=C3)C#C)OCCOC CH$IUPAC: InChI=1S/C22H23N3O4/c1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22/h1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25) CH$LINK: CAS 183321-74-6 CH$LINK: INCHIKEY AAKJLRGGTJKAMG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004789; Organic compounds; Organoheterocyclic compounds; Diazanaphthalenes; Benzodiazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010587.txt b/BAFG/MSBNK-BAFG-CSL23111010587.txt index 1161d72a9da..fa711b87731 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010587.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010587.txt @@ -15,6 +15,7 @@ CH$SMILES: COCCOC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC=CC(=C3)C#C)OCCOC CH$IUPAC: InChI=1S/C22H23N3O4/c1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22/h1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25) CH$LINK: CAS 183321-74-6 CH$LINK: INCHIKEY AAKJLRGGTJKAMG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004789; Organic compounds; Organoheterocyclic compounds; Diazanaphthalenes; Benzodiazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010588.txt b/BAFG/MSBNK-BAFG-CSL23111010588.txt index 0c922167945..0c5a1fbf58b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010588.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010588.txt @@ -15,6 +15,7 @@ CH$SMILES: COCCOC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC=CC(=C3)C#C)OCCOC CH$IUPAC: InChI=1S/C22H23N3O4/c1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22/h1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25) CH$LINK: CAS 183321-74-6 CH$LINK: INCHIKEY AAKJLRGGTJKAMG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004789; Organic compounds; Organoheterocyclic compounds; Diazanaphthalenes; Benzodiazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010589.txt b/BAFG/MSBNK-BAFG-CSL23111010589.txt index f5a5cecddc7..7674036f2cc 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010589.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010589.txt @@ -15,6 +15,7 @@ CH$SMILES: COCCOC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC=CC(=C3)C#C)OCCOC CH$IUPAC: InChI=1S/C22H23N3O4/c1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22/h1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25) CH$LINK: CAS 183321-74-6 CH$LINK: INCHIKEY AAKJLRGGTJKAMG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004789; Organic compounds; Organoheterocyclic compounds; Diazanaphthalenes; Benzodiazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010590.txt b/BAFG/MSBNK-BAFG-CSL23111010590.txt index 6a052954869..690caba45e3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010590.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010590.txt @@ -15,6 +15,7 @@ CH$SMILES: COCCOC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC=CC(=C3)C#C)OCCOC CH$IUPAC: InChI=1S/C22H23N3O4/c1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22/h1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25) CH$LINK: CAS 183321-74-6 CH$LINK: INCHIKEY AAKJLRGGTJKAMG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004789; Organic compounds; Organoheterocyclic compounds; Diazanaphthalenes; Benzodiazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010591.txt b/BAFG/MSBNK-BAFG-CSL23111010591.txt index 1e47cf37284..5b9c6efb7fc 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010591.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010591.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(=NO1)NS(=O)(=O)C2=CC=C(C=C2)NO CH$IUPAC: InChI=1S/C10H11N3O4S/c1-7-6-10(12-17-7)13-18(15,16)9-4-2-8(11-14)3-5-9/h2-6,11,14H,1H3,(H,12,13) CH$LINK: CAS 114438-33-4 CH$LINK: INCHIKEY MJAMPGKHIZXVFJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010592.txt b/BAFG/MSBNK-BAFG-CSL23111010592.txt index 7c85c99f2bb..c402f49e81d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010592.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010592.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(=NO1)NS(=O)(=O)C2=CC=C(C=C2)NO CH$IUPAC: InChI=1S/C10H11N3O4S/c1-7-6-10(12-17-7)13-18(15,16)9-4-2-8(11-14)3-5-9/h2-6,11,14H,1H3,(H,12,13) CH$LINK: CAS 114438-33-4 CH$LINK: INCHIKEY MJAMPGKHIZXVFJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010593.txt b/BAFG/MSBNK-BAFG-CSL23111010593.txt index 40e6d527374..6385556e481 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010593.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010593.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(=NO1)NS(=O)(=O)C2=CC=C(C=C2)NO CH$IUPAC: InChI=1S/C10H11N3O4S/c1-7-6-10(12-17-7)13-18(15,16)9-4-2-8(11-14)3-5-9/h2-6,11,14H,1H3,(H,12,13) CH$LINK: CAS 114438-33-4 CH$LINK: INCHIKEY MJAMPGKHIZXVFJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010594.txt b/BAFG/MSBNK-BAFG-CSL23111010594.txt index 8635a7bc57a..c01fa686047 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010594.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010594.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(=NO1)NS(=O)(=O)C2=CC=C(C=C2)NO CH$IUPAC: InChI=1S/C10H11N3O4S/c1-7-6-10(12-17-7)13-18(15,16)9-4-2-8(11-14)3-5-9/h2-6,11,14H,1H3,(H,12,13) CH$LINK: CAS 114438-33-4 CH$LINK: INCHIKEY MJAMPGKHIZXVFJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010595.txt b/BAFG/MSBNK-BAFG-CSL23111010595.txt index 6857588b2cc..6ac1f9a8cc2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010595.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010595.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(=NO1)NS(=O)(=O)C2=CC=C(C=C2)NO CH$IUPAC: InChI=1S/C10H11N3O4S/c1-7-6-10(12-17-7)13-18(15,16)9-4-2-8(11-14)3-5-9/h2-6,11,14H,1H3,(H,12,13) CH$LINK: CAS 114438-33-4 CH$LINK: INCHIKEY MJAMPGKHIZXVFJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010596.txt b/BAFG/MSBNK-BAFG-CSL23111010596.txt index ac3c2c8633e..1d0687ba2bf 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010596.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010596.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(=NO1)NS(=O)(=O)C2=CC=C(C=C2)NO CH$IUPAC: InChI=1S/C10H11N3O4S/c1-7-6-10(12-17-7)13-18(15,16)9-4-2-8(11-14)3-5-9/h2-6,11,14H,1H3,(H,12,13) CH$LINK: CAS 114438-33-4 CH$LINK: INCHIKEY MJAMPGKHIZXVFJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010597.txt b/BAFG/MSBNK-BAFG-CSL23111010597.txt index 2e8346b9395..84c6df6f326 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010597.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010597.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(=NO1)NS(=O)(=O)C2=CC=C(C=C2)NO CH$IUPAC: InChI=1S/C10H11N3O4S/c1-7-6-10(12-17-7)13-18(15,16)9-4-2-8(11-14)3-5-9/h2-6,11,14H,1H3,(H,12,13) CH$LINK: CAS 114438-33-4 CH$LINK: INCHIKEY MJAMPGKHIZXVFJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010598.txt b/BAFG/MSBNK-BAFG-CSL23111010598.txt index d43e03dc7b9..6d322e98fc6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010598.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010598.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(=NO1)NS(=O)(=O)C2=CC=C(C=C2)NO CH$IUPAC: InChI=1S/C10H11N3O4S/c1-7-6-10(12-17-7)13-18(15,16)9-4-2-8(11-14)3-5-9/h2-6,11,14H,1H3,(H,12,13) CH$LINK: CAS 114438-33-4 CH$LINK: INCHIKEY MJAMPGKHIZXVFJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010599.txt b/BAFG/MSBNK-BAFG-CSL23111010599.txt index ad844daf553..1569b4fdf1d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010599.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010599.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(=NO1)NS(=O)(=O)C2=CC=C(C=C2)NO CH$IUPAC: InChI=1S/C10H11N3O4S/c1-7-6-10(12-17-7)13-18(15,16)9-4-2-8(11-14)3-5-9/h2-6,11,14H,1H3,(H,12,13) CH$LINK: CAS 114438-33-4 CH$LINK: INCHIKEY MJAMPGKHIZXVFJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010600.txt b/BAFG/MSBNK-BAFG-CSL23111010600.txt index 171a28a7765..00378b78884 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010600.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010600.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(=NO1)NS(=O)(=O)C2=CC=C(C=C2)NO CH$IUPAC: InChI=1S/C10H11N3O4S/c1-7-6-10(12-17-7)13-18(15,16)9-4-2-8(11-14)3-5-9/h2-6,11,14H,1H3,(H,12,13) CH$LINK: CAS 114438-33-4 CH$LINK: INCHIKEY MJAMPGKHIZXVFJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010601.txt b/BAFG/MSBNK-BAFG-CSL23111010601.txt index b7954b4357b..7cf183258a8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010601.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010601.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(=NO1)NS(=O)(=O)C2=CC=C(C=C2)NO CH$IUPAC: InChI=1S/C10H11N3O4S/c1-7-6-10(12-17-7)13-18(15,16)9-4-2-8(11-14)3-5-9/h2-6,11,14H,1H3,(H,12,13) CH$LINK: CAS 114438-33-4 CH$LINK: INCHIKEY MJAMPGKHIZXVFJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010602.txt b/BAFG/MSBNK-BAFG-CSL23111010602.txt index 0eb3b9078ed..7fb83c919d8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010602.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010602.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(=NO1)NS(=O)(=O)C2=CC=C(C=C2)NO CH$IUPAC: InChI=1S/C10H11N3O4S/c1-7-6-10(12-17-7)13-18(15,16)9-4-2-8(11-14)3-5-9/h2-6,11,14H,1H3,(H,12,13) CH$LINK: CAS 114438-33-4 CH$LINK: INCHIKEY MJAMPGKHIZXVFJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010603.txt b/BAFG/MSBNK-BAFG-CSL23111010603.txt index 273f87f95f4..71d07c8ac09 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010603.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010603.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(=NO1)NS(=O)(=O)C2=CC=C(C=C2)NO CH$IUPAC: InChI=1S/C10H11N3O4S/c1-7-6-10(12-17-7)13-18(15,16)9-4-2-8(11-14)3-5-9/h2-6,11,14H,1H3,(H,12,13) CH$LINK: CAS 114438-33-4 CH$LINK: INCHIKEY MJAMPGKHIZXVFJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010604.txt b/BAFG/MSBNK-BAFG-CSL23111010604.txt index 423d0eed593..03da2f15771 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010604.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010604.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(=NO1)NS(=O)(=O)C2=CC=C(C=C2)NO CH$IUPAC: InChI=1S/C10H11N3O4S/c1-7-6-10(12-17-7)13-18(15,16)9-4-2-8(11-14)3-5-9/h2-6,11,14H,1H3,(H,12,13) CH$LINK: CAS 114438-33-4 CH$LINK: INCHIKEY MJAMPGKHIZXVFJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010605.txt b/BAFG/MSBNK-BAFG-CSL23111010605.txt index 8563fc9073b..ad0335c0b81 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010605.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010605.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(=NO1)NS(=O)(=O)C2=CC=C(C=C2)NO CH$IUPAC: InChI=1S/C10H11N3O4S/c1-7-6-10(12-17-7)13-18(15,16)9-4-2-8(11-14)3-5-9/h2-6,11,14H,1H3,(H,12,13) CH$LINK: CAS 114438-33-4 CH$LINK: INCHIKEY MJAMPGKHIZXVFJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010606.txt b/BAFG/MSBNK-BAFG-CSL23111010606.txt index ce5d3ce5bfd..4e3a940f5fa 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010606.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010606.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC[N+](C)(CCCC)CCCC CH$IUPAC: InChI=1S/C13H30N/c1-5-8-11-14(4,12-9-6-2)13-10-7-3/h5-13H2,1-4H3/q+1 CH$LINK: CAS 29814-63-9 CH$LINK: INCHIKEY HJHUXWBTVVFLQI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010607.txt b/BAFG/MSBNK-BAFG-CSL23111010607.txt index 04f7371b9a8..7eaead760ac 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010607.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010607.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC[N+](C)(CCCC)CCCC CH$IUPAC: InChI=1S/C13H30N/c1-5-8-11-14(4,12-9-6-2)13-10-7-3/h5-13H2,1-4H3/q+1 CH$LINK: CAS 29814-63-9 CH$LINK: INCHIKEY HJHUXWBTVVFLQI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010608.txt b/BAFG/MSBNK-BAFG-CSL23111010608.txt index 5ccc11bbf83..f26a32fdc42 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010608.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010608.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC[N+](C)(CCCC)CCCC CH$IUPAC: InChI=1S/C13H30N/c1-5-8-11-14(4,12-9-6-2)13-10-7-3/h5-13H2,1-4H3/q+1 CH$LINK: CAS 29814-63-9 CH$LINK: INCHIKEY HJHUXWBTVVFLQI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010609.txt b/BAFG/MSBNK-BAFG-CSL23111010609.txt index d21efd08d70..38960fddee0 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010609.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010609.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC[N+](C)(CCCC)CCCC CH$IUPAC: InChI=1S/C13H30N/c1-5-8-11-14(4,12-9-6-2)13-10-7-3/h5-13H2,1-4H3/q+1 CH$LINK: CAS 29814-63-9 CH$LINK: INCHIKEY HJHUXWBTVVFLQI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010610.txt b/BAFG/MSBNK-BAFG-CSL23111010610.txt index 1d0e26f1978..211fa550d70 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010610.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010610.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC[N+](C)(CCCC)CCCC CH$IUPAC: InChI=1S/C13H30N/c1-5-8-11-14(4,12-9-6-2)13-10-7-3/h5-13H2,1-4H3/q+1 CH$LINK: CAS 29814-63-9 CH$LINK: INCHIKEY HJHUXWBTVVFLQI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010611.txt b/BAFG/MSBNK-BAFG-CSL23111010611.txt index 4979481433e..c7aa70a58c7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010611.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010611.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC[N+](C)(CCCC)CCCC CH$IUPAC: InChI=1S/C13H30N/c1-5-8-11-14(4,12-9-6-2)13-10-7-3/h5-13H2,1-4H3/q+1 CH$LINK: CAS 29814-63-9 CH$LINK: INCHIKEY HJHUXWBTVVFLQI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010612.txt b/BAFG/MSBNK-BAFG-CSL23111010612.txt index 3c1d758601f..a04f55d6130 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010612.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010612.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC[N+](C)(CCCC)CCCC CH$IUPAC: InChI=1S/C13H30N/c1-5-8-11-14(4,12-9-6-2)13-10-7-3/h5-13H2,1-4H3/q+1 CH$LINK: CAS 29814-63-9 CH$LINK: INCHIKEY HJHUXWBTVVFLQI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010613.txt b/BAFG/MSBNK-BAFG-CSL23111010613.txt index 7fb74f00169..55dd9213241 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010613.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010613.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC[N+](C)(CCCC)CCCC CH$IUPAC: InChI=1S/C13H30N/c1-5-8-11-14(4,12-9-6-2)13-10-7-3/h5-13H2,1-4H3/q+1 CH$LINK: CAS 29814-63-9 CH$LINK: INCHIKEY HJHUXWBTVVFLQI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010614.txt b/BAFG/MSBNK-BAFG-CSL23111010614.txt index 4b5ddb0360b..4b9cfae893d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010614.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010614.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC[N+](C)(CCCC)CCCC CH$IUPAC: InChI=1S/C13H30N/c1-5-8-11-14(4,12-9-6-2)13-10-7-3/h5-13H2,1-4H3/q+1 CH$LINK: CAS 29814-63-9 CH$LINK: INCHIKEY HJHUXWBTVVFLQI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010615.txt b/BAFG/MSBNK-BAFG-CSL23111010615.txt index 4a827fd55f8..e25eb6331e9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010615.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010615.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC[N+](C)(CCCC)CCCC CH$IUPAC: InChI=1S/C13H30N/c1-5-8-11-14(4,12-9-6-2)13-10-7-3/h5-13H2,1-4H3/q+1 CH$LINK: CAS 29814-63-9 CH$LINK: INCHIKEY HJHUXWBTVVFLQI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010616.txt b/BAFG/MSBNK-BAFG-CSL23111010616.txt index 4bb66996032..402f415c8f9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010616.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010616.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC[N+](C)(CCCC)CCCC CH$IUPAC: InChI=1S/C13H30N/c1-5-8-11-14(4,12-9-6-2)13-10-7-3/h5-13H2,1-4H3/q+1 CH$LINK: CAS 29814-63-9 CH$LINK: INCHIKEY HJHUXWBTVVFLQI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010617.txt b/BAFG/MSBNK-BAFG-CSL23111010617.txt index b3a1779bebc..0674fdb3b18 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010617.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010617.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC[N+](C)(CCCC)CCCC CH$IUPAC: InChI=1S/C13H30N/c1-5-8-11-14(4,12-9-6-2)13-10-7-3/h5-13H2,1-4H3/q+1 CH$LINK: CAS 29814-63-9 CH$LINK: INCHIKEY HJHUXWBTVVFLQI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010618.txt b/BAFG/MSBNK-BAFG-CSL23111010618.txt index 99eb3bce44d..496964c6c3f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010618.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010618.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC[N+](C)(CCCC)CCCC CH$IUPAC: InChI=1S/C13H30N/c1-5-8-11-14(4,12-9-6-2)13-10-7-3/h5-13H2,1-4H3/q+1 CH$LINK: CAS 29814-63-9 CH$LINK: INCHIKEY HJHUXWBTVVFLQI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010619.txt b/BAFG/MSBNK-BAFG-CSL23111010619.txt index 1f133164aa4..96be4b53c0b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010619.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010619.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC[N+](C)(CCCC)CCCC CH$IUPAC: InChI=1S/C13H30N/c1-5-8-11-14(4,12-9-6-2)13-10-7-3/h5-13H2,1-4H3/q+1 CH$LINK: CAS 29814-63-9 CH$LINK: INCHIKEY HJHUXWBTVVFLQI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010620.txt b/BAFG/MSBNK-BAFG-CSL23111010620.txt index cf8c07b726c..c845d8a4629 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010620.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010620.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC[N+](C)(CCCC)CCCC CH$IUPAC: InChI=1S/C13H30N/c1-5-8-11-14(4,12-9-6-2)13-10-7-3/h5-13H2,1-4H3/q+1 CH$LINK: CAS 29814-63-9 CH$LINK: INCHIKEY HJHUXWBTVVFLQI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010621.txt b/BAFG/MSBNK-BAFG-CSL23111010621.txt index 544e30636cd..dbe61ce785e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010621.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010621.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC[N+](C)(CCCC)CCCC CH$IUPAC: InChI=1S/C13H30N/c1-5-8-11-14(4,12-9-6-2)13-10-7-3/h5-13H2,1-4H3/q+1 CH$LINK: CAS 29814-63-9 CH$LINK: INCHIKEY HJHUXWBTVVFLQI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010622.txt b/BAFG/MSBNK-BAFG-CSL23111010622.txt index e7be2a07f5b..430f6f0ff65 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010622.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010622.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCCCC CH$IUPAC: InChI=1S/C34H72N/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35(3,4)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h5-34H2,1-4H3/q+1 CH$LINK: CAS 42187-36-0 CH$LINK: INCHIKEY SWSFKKWJEHRFFP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010623.txt b/BAFG/MSBNK-BAFG-CSL23111010623.txt index c0c7f893610..7fbaa19002b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010623.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010623.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCCCC CH$IUPAC: InChI=1S/C34H72N/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35(3,4)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h5-34H2,1-4H3/q+1 CH$LINK: CAS 42187-36-0 CH$LINK: INCHIKEY SWSFKKWJEHRFFP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010624.txt b/BAFG/MSBNK-BAFG-CSL23111010624.txt index 1dd3ba21ee0..243a193cec2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010624.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010624.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCCCC CH$IUPAC: InChI=1S/C34H72N/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35(3,4)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h5-34H2,1-4H3/q+1 CH$LINK: CAS 42187-36-0 CH$LINK: INCHIKEY SWSFKKWJEHRFFP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010625.txt b/BAFG/MSBNK-BAFG-CSL23111010625.txt index c512af2d6dc..abf4c329ae5 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010625.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010625.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCCCC CH$IUPAC: InChI=1S/C34H72N/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35(3,4)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h5-34H2,1-4H3/q+1 CH$LINK: CAS 42187-36-0 CH$LINK: INCHIKEY SWSFKKWJEHRFFP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010626.txt b/BAFG/MSBNK-BAFG-CSL23111010626.txt index b3759bc3a23..f56a1c09b9c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010626.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010626.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCCCC CH$IUPAC: InChI=1S/C34H72N/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35(3,4)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h5-34H2,1-4H3/q+1 CH$LINK: CAS 42187-36-0 CH$LINK: INCHIKEY SWSFKKWJEHRFFP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010627.txt b/BAFG/MSBNK-BAFG-CSL23111010627.txt index fc75e03d458..9b1ad309fc3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010627.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010627.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCCCC CH$IUPAC: InChI=1S/C34H72N/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35(3,4)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h5-34H2,1-4H3/q+1 CH$LINK: CAS 42187-36-0 CH$LINK: INCHIKEY SWSFKKWJEHRFFP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010628.txt b/BAFG/MSBNK-BAFG-CSL23111010628.txt index b136365e8e1..76a6ae34ab3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010628.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010628.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCCCC CH$IUPAC: InChI=1S/C34H72N/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35(3,4)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h5-34H2,1-4H3/q+1 CH$LINK: CAS 42187-36-0 CH$LINK: INCHIKEY SWSFKKWJEHRFFP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010629.txt b/BAFG/MSBNK-BAFG-CSL23111010629.txt index 3ae66b8a78e..650fb3b07d7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010629.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010629.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCCCC CH$IUPAC: InChI=1S/C34H72N/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35(3,4)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h5-34H2,1-4H3/q+1 CH$LINK: CAS 42187-36-0 CH$LINK: INCHIKEY SWSFKKWJEHRFFP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010630.txt b/BAFG/MSBNK-BAFG-CSL23111010630.txt index a054dceb736..3a0744be58a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010630.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010630.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCCCC CH$IUPAC: InChI=1S/C34H72N/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35(3,4)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h5-34H2,1-4H3/q+1 CH$LINK: CAS 42187-36-0 CH$LINK: INCHIKEY SWSFKKWJEHRFFP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010631.txt b/BAFG/MSBNK-BAFG-CSL23111010631.txt index 576dcf35899..cec10a8ff63 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010631.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010631.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCCCC CH$IUPAC: InChI=1S/C34H72N/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35(3,4)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h5-34H2,1-4H3/q+1 CH$LINK: CAS 42187-36-0 CH$LINK: INCHIKEY SWSFKKWJEHRFFP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010632.txt b/BAFG/MSBNK-BAFG-CSL23111010632.txt index 69f2a023124..a7de5ed3c8d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010632.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010632.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCCCC CH$IUPAC: InChI=1S/C34H72N/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35(3,4)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h5-34H2,1-4H3/q+1 CH$LINK: CAS 42187-36-0 CH$LINK: INCHIKEY SWSFKKWJEHRFFP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010633.txt b/BAFG/MSBNK-BAFG-CSL23111010633.txt index 2239c9c948d..653b4fff98b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010633.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010633.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCCCC CH$IUPAC: InChI=1S/C34H72N/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35(3,4)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h5-34H2,1-4H3/q+1 CH$LINK: CAS 42187-36-0 CH$LINK: INCHIKEY SWSFKKWJEHRFFP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010634.txt b/BAFG/MSBNK-BAFG-CSL23111010634.txt index 250254e6b15..e17abdb14e0 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010634.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010634.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCCCC CH$IUPAC: InChI=1S/C34H72N/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35(3,4)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h5-34H2,1-4H3/q+1 CH$LINK: CAS 42187-36-0 CH$LINK: INCHIKEY SWSFKKWJEHRFFP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010635.txt b/BAFG/MSBNK-BAFG-CSL23111010635.txt index 559ceb55d81..f5f2cb4ffac 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010635.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010635.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCCCC CH$IUPAC: InChI=1S/C34H72N/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35(3,4)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h5-34H2,1-4H3/q+1 CH$LINK: CAS 42187-36-0 CH$LINK: INCHIKEY SWSFKKWJEHRFFP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010636.txt b/BAFG/MSBNK-BAFG-CSL23111010636.txt index eef80d4898a..27dc636af89 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010636.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010636.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCCCC CH$IUPAC: InChI=1S/C34H72N/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35(3,4)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h5-34H2,1-4H3/q+1 CH$LINK: CAS 42187-36-0 CH$LINK: INCHIKEY SWSFKKWJEHRFFP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010637.txt b/BAFG/MSBNK-BAFG-CSL23111010637.txt index c93de84dcd6..3517756d55c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010637.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010637.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCCCC CH$IUPAC: InChI=1S/C34H72N/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35(3,4)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h5-34H2,1-4H3/q+1 CH$LINK: CAS 42187-36-0 CH$LINK: INCHIKEY SWSFKKWJEHRFFP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010638.txt b/BAFG/MSBNK-BAFG-CSL23111010638.txt index e4be27d26a9..230a7cf5087 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010638.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010638.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[N+](CC)(CC1=CC=CC=C1)CC(=O)NC2=C(C=CC=C2C)C CH$IUPAC: InChI=1S/C21H28N2O/c1-5-23(6-2,15-19-13-8-7-9-14-19)16-20(24)22-21-17(3)11-10-12-18(21)4/h7-14H,5-6,15-16H2,1-4H3/p+1 CH$LINK: CAS 47324-98-1 CH$LINK: INCHIKEY ZFQMTVNLDNXRNQ-UHFFFAOYSA-O +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010639.txt b/BAFG/MSBNK-BAFG-CSL23111010639.txt index 94ea7f42e25..2bfa2e9301a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010639.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010639.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[N+](CC)(CC1=CC=CC=C1)CC(=O)NC2=C(C=CC=C2C)C CH$IUPAC: InChI=1S/C21H28N2O/c1-5-23(6-2,15-19-13-8-7-9-14-19)16-20(24)22-21-17(3)11-10-12-18(21)4/h7-14H,5-6,15-16H2,1-4H3/p+1 CH$LINK: CAS 47324-98-1 CH$LINK: INCHIKEY ZFQMTVNLDNXRNQ-UHFFFAOYSA-O +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010640.txt b/BAFG/MSBNK-BAFG-CSL23111010640.txt index cb8badf973a..b2226ca34e6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010640.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010640.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[N+](CC)(CC1=CC=CC=C1)CC(=O)NC2=C(C=CC=C2C)C CH$IUPAC: InChI=1S/C21H28N2O/c1-5-23(6-2,15-19-13-8-7-9-14-19)16-20(24)22-21-17(3)11-10-12-18(21)4/h7-14H,5-6,15-16H2,1-4H3/p+1 CH$LINK: CAS 47324-98-1 CH$LINK: INCHIKEY ZFQMTVNLDNXRNQ-UHFFFAOYSA-O +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010641.txt b/BAFG/MSBNK-BAFG-CSL23111010641.txt index d2300d3a362..c9f79f86260 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010641.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010641.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[N+](CC)(CC1=CC=CC=C1)CC(=O)NC2=C(C=CC=C2C)C CH$IUPAC: InChI=1S/C21H28N2O/c1-5-23(6-2,15-19-13-8-7-9-14-19)16-20(24)22-21-17(3)11-10-12-18(21)4/h7-14H,5-6,15-16H2,1-4H3/p+1 CH$LINK: CAS 47324-98-1 CH$LINK: INCHIKEY ZFQMTVNLDNXRNQ-UHFFFAOYSA-O +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010642.txt b/BAFG/MSBNK-BAFG-CSL23111010642.txt index 01121c7e78a..93a0f6e463b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010642.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010642.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[N+](CC)(CC1=CC=CC=C1)CC(=O)NC2=C(C=CC=C2C)C CH$IUPAC: InChI=1S/C21H28N2O/c1-5-23(6-2,15-19-13-8-7-9-14-19)16-20(24)22-21-17(3)11-10-12-18(21)4/h7-14H,5-6,15-16H2,1-4H3/p+1 CH$LINK: CAS 47324-98-1 CH$LINK: INCHIKEY ZFQMTVNLDNXRNQ-UHFFFAOYSA-O +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010643.txt b/BAFG/MSBNK-BAFG-CSL23111010643.txt index ed48f492d14..8f2e65c85ba 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010643.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010643.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[N+](CC)(CC1=CC=CC=C1)CC(=O)NC2=C(C=CC=C2C)C CH$IUPAC: InChI=1S/C21H28N2O/c1-5-23(6-2,15-19-13-8-7-9-14-19)16-20(24)22-21-17(3)11-10-12-18(21)4/h7-14H,5-6,15-16H2,1-4H3/p+1 CH$LINK: CAS 47324-98-1 CH$LINK: INCHIKEY ZFQMTVNLDNXRNQ-UHFFFAOYSA-O +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010644.txt b/BAFG/MSBNK-BAFG-CSL23111010644.txt index 46935a2fc4c..8666222edaa 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010644.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010644.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[N+](CC)(CC1=CC=CC=C1)CC(=O)NC2=C(C=CC=C2C)C CH$IUPAC: InChI=1S/C21H28N2O/c1-5-23(6-2,15-19-13-8-7-9-14-19)16-20(24)22-21-17(3)11-10-12-18(21)4/h7-14H,5-6,15-16H2,1-4H3/p+1 CH$LINK: CAS 47324-98-1 CH$LINK: INCHIKEY ZFQMTVNLDNXRNQ-UHFFFAOYSA-O +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010645.txt b/BAFG/MSBNK-BAFG-CSL23111010645.txt index 29d624a4f38..5f347cedfe0 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010645.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010645.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[N+](CC)(CC1=CC=CC=C1)CC(=O)NC2=C(C=CC=C2C)C CH$IUPAC: InChI=1S/C21H28N2O/c1-5-23(6-2,15-19-13-8-7-9-14-19)16-20(24)22-21-17(3)11-10-12-18(21)4/h7-14H,5-6,15-16H2,1-4H3/p+1 CH$LINK: CAS 47324-98-1 CH$LINK: INCHIKEY ZFQMTVNLDNXRNQ-UHFFFAOYSA-O +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010646.txt b/BAFG/MSBNK-BAFG-CSL23111010646.txt index a3470d3686e..f9234dc5c2f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010646.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010646.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[N+](CC)(CC1=CC=CC=C1)CC(=O)NC2=C(C=CC=C2C)C CH$IUPAC: InChI=1S/C21H28N2O/c1-5-23(6-2,15-19-13-8-7-9-14-19)16-20(24)22-21-17(3)11-10-12-18(21)4/h7-14H,5-6,15-16H2,1-4H3/p+1 CH$LINK: CAS 47324-98-1 CH$LINK: INCHIKEY ZFQMTVNLDNXRNQ-UHFFFAOYSA-O +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010647.txt b/BAFG/MSBNK-BAFG-CSL23111010647.txt index e4d192e481b..59aeb6b7a84 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010647.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010647.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[N+](CC)(CC1=CC=CC=C1)CC(=O)NC2=C(C=CC=C2C)C CH$IUPAC: InChI=1S/C21H28N2O/c1-5-23(6-2,15-19-13-8-7-9-14-19)16-20(24)22-21-17(3)11-10-12-18(21)4/h7-14H,5-6,15-16H2,1-4H3/p+1 CH$LINK: CAS 47324-98-1 CH$LINK: INCHIKEY ZFQMTVNLDNXRNQ-UHFFFAOYSA-O +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010648.txt b/BAFG/MSBNK-BAFG-CSL23111010648.txt index fc4a17e4968..8a889004c5a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010648.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010648.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[N+](CC)(CC1=CC=CC=C1)CC(=O)NC2=C(C=CC=C2C)C CH$IUPAC: InChI=1S/C21H28N2O/c1-5-23(6-2,15-19-13-8-7-9-14-19)16-20(24)22-21-17(3)11-10-12-18(21)4/h7-14H,5-6,15-16H2,1-4H3/p+1 CH$LINK: CAS 47324-98-1 CH$LINK: INCHIKEY ZFQMTVNLDNXRNQ-UHFFFAOYSA-O +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010649.txt b/BAFG/MSBNK-BAFG-CSL23111010649.txt index d0b58d93da0..9468e3d30d1 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010649.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010649.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[N+](CC)(CC1=CC=CC=C1)CC(=O)NC2=C(C=CC=C2C)C CH$IUPAC: InChI=1S/C21H28N2O/c1-5-23(6-2,15-19-13-8-7-9-14-19)16-20(24)22-21-17(3)11-10-12-18(21)4/h7-14H,5-6,15-16H2,1-4H3/p+1 CH$LINK: CAS 47324-98-1 CH$LINK: INCHIKEY ZFQMTVNLDNXRNQ-UHFFFAOYSA-O +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010650.txt b/BAFG/MSBNK-BAFG-CSL23111010650.txt index 37cc98cba65..6dbbc66ae89 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010650.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010650.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[N+](CC)(CC1=CC=CC=C1)CC(=O)NC2=C(C=CC=C2C)C CH$IUPAC: InChI=1S/C21H28N2O/c1-5-23(6-2,15-19-13-8-7-9-14-19)16-20(24)22-21-17(3)11-10-12-18(21)4/h7-14H,5-6,15-16H2,1-4H3/p+1 CH$LINK: CAS 47324-98-1 CH$LINK: INCHIKEY ZFQMTVNLDNXRNQ-UHFFFAOYSA-O +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010651.txt b/BAFG/MSBNK-BAFG-CSL23111010651.txt index 7c778ccedfc..a06354f7525 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010651.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010651.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[N+](CC)(CC1=CC=CC=C1)CC(=O)NC2=C(C=CC=C2C)C CH$IUPAC: InChI=1S/C21H28N2O/c1-5-23(6-2,15-19-13-8-7-9-14-19)16-20(24)22-21-17(3)11-10-12-18(21)4/h7-14H,5-6,15-16H2,1-4H3/p+1 CH$LINK: CAS 47324-98-1 CH$LINK: INCHIKEY ZFQMTVNLDNXRNQ-UHFFFAOYSA-O +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010652.txt b/BAFG/MSBNK-BAFG-CSL23111010652.txt index 726ef1bd627..550dc5d6fb0 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010652.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010652.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[N+](CC)(CC1=CC=CC=C1)CC(=O)NC2=C(C=CC=C2C)C CH$IUPAC: InChI=1S/C21H28N2O/c1-5-23(6-2,15-19-13-8-7-9-14-19)16-20(24)22-21-17(3)11-10-12-18(21)4/h7-14H,5-6,15-16H2,1-4H3/p+1 CH$LINK: CAS 47324-98-1 CH$LINK: INCHIKEY ZFQMTVNLDNXRNQ-UHFFFAOYSA-O +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010653.txt b/BAFG/MSBNK-BAFG-CSL23111010653.txt index 260cc147b1d..b801d0dd4ab 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010653.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010653.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[N+](CC)(CC1=CC=CC=C1)CC(=O)NC2=C(C=CC=C2C)C CH$IUPAC: InChI=1S/C21H28N2O/c1-5-23(6-2,15-19-13-8-7-9-14-19)16-20(24)22-21-17(3)11-10-12-18(21)4/h7-14H,5-6,15-16H2,1-4H3/p+1 CH$LINK: CAS 47324-98-1 CH$LINK: INCHIKEY ZFQMTVNLDNXRNQ-UHFFFAOYSA-O +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010654.txt b/BAFG/MSBNK-BAFG-CSL23111010654.txt index c35ef912397..d2dcb5cc382 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010654.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010654.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=O)OC23C4=C(C=C(C=C4)O)OC5=C3C=CC(=C5)O CH$IUPAC: InChI=1S/C20H12O5/c21-11-5-7-15-17(9-11)24-18-10-12(22)6-8-16(18)20(15)14-4-2-1-3-13(14)19(23)25-20/h1-10,21-22H CH$LINK: CAS 2321-07-5 CH$LINK: INCHIKEY GNBHRKFJIUUOQI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003410; Organic compounds; Organoheterocyclic compounds; Benzopyrans; 1-benzopyrans AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010655.txt b/BAFG/MSBNK-BAFG-CSL23111010655.txt index 5c3db64fb16..5e00c952909 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010655.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010655.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=O)OC23C4=C(C=C(C=C4)O)OC5=C3C=CC(=C5)O CH$IUPAC: InChI=1S/C20H12O5/c21-11-5-7-15-17(9-11)24-18-10-12(22)6-8-16(18)20(15)14-4-2-1-3-13(14)19(23)25-20/h1-10,21-22H CH$LINK: CAS 2321-07-5 CH$LINK: INCHIKEY GNBHRKFJIUUOQI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003410; Organic compounds; Organoheterocyclic compounds; Benzopyrans; 1-benzopyrans AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010656.txt b/BAFG/MSBNK-BAFG-CSL23111010656.txt index 5e2e587c7a2..893afb152d4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010656.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010656.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=O)OC23C4=C(C=C(C=C4)O)OC5=C3C=CC(=C5)O CH$IUPAC: InChI=1S/C20H12O5/c21-11-5-7-15-17(9-11)24-18-10-12(22)6-8-16(18)20(15)14-4-2-1-3-13(14)19(23)25-20/h1-10,21-22H CH$LINK: CAS 2321-07-5 CH$LINK: INCHIKEY GNBHRKFJIUUOQI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003410; Organic compounds; Organoheterocyclic compounds; Benzopyrans; 1-benzopyrans AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010657.txt b/BAFG/MSBNK-BAFG-CSL23111010657.txt index 96687fe23a3..b5caeb91807 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010657.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010657.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=O)OC23C4=C(C=C(C=C4)O)OC5=C3C=CC(=C5)O CH$IUPAC: InChI=1S/C20H12O5/c21-11-5-7-15-17(9-11)24-18-10-12(22)6-8-16(18)20(15)14-4-2-1-3-13(14)19(23)25-20/h1-10,21-22H CH$LINK: CAS 2321-07-5 CH$LINK: INCHIKEY GNBHRKFJIUUOQI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003410; Organic compounds; Organoheterocyclic compounds; Benzopyrans; 1-benzopyrans AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010658.txt b/BAFG/MSBNK-BAFG-CSL23111010658.txt index e830c4b954d..1619e45c5b8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010658.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010658.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=O)OC23C4=C(C=C(C=C4)O)OC5=C3C=CC(=C5)O CH$IUPAC: InChI=1S/C20H12O5/c21-11-5-7-15-17(9-11)24-18-10-12(22)6-8-16(18)20(15)14-4-2-1-3-13(14)19(23)25-20/h1-10,21-22H CH$LINK: CAS 2321-07-5 CH$LINK: INCHIKEY GNBHRKFJIUUOQI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003410; Organic compounds; Organoheterocyclic compounds; Benzopyrans; 1-benzopyrans AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010659.txt b/BAFG/MSBNK-BAFG-CSL23111010659.txt index d535c6cd0eb..b1352ee2530 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010659.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010659.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=O)OC23C4=C(C=C(C=C4)O)OC5=C3C=CC(=C5)O CH$IUPAC: InChI=1S/C20H12O5/c21-11-5-7-15-17(9-11)24-18-10-12(22)6-8-16(18)20(15)14-4-2-1-3-13(14)19(23)25-20/h1-10,21-22H CH$LINK: CAS 2321-07-5 CH$LINK: INCHIKEY GNBHRKFJIUUOQI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003410; Organic compounds; Organoheterocyclic compounds; Benzopyrans; 1-benzopyrans AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010660.txt b/BAFG/MSBNK-BAFG-CSL23111010660.txt index 9db2a8831dd..b97b22ca2b9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010660.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010660.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=O)OC23C4=C(C=C(C=C4)O)OC5=C3C=CC(=C5)O CH$IUPAC: InChI=1S/C20H12O5/c21-11-5-7-15-17(9-11)24-18-10-12(22)6-8-16(18)20(15)14-4-2-1-3-13(14)19(23)25-20/h1-10,21-22H CH$LINK: CAS 2321-07-5 CH$LINK: INCHIKEY GNBHRKFJIUUOQI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003410; Organic compounds; Organoheterocyclic compounds; Benzopyrans; 1-benzopyrans AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010661.txt b/BAFG/MSBNK-BAFG-CSL23111010661.txt index 9c18f8e063c..c6568f4d8d8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010661.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010661.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=O)OC23C4=C(C=C(C=C4)O)OC5=C3C=CC(=C5)O CH$IUPAC: InChI=1S/C20H12O5/c21-11-5-7-15-17(9-11)24-18-10-12(22)6-8-16(18)20(15)14-4-2-1-3-13(14)19(23)25-20/h1-10,21-22H CH$LINK: CAS 2321-07-5 CH$LINK: INCHIKEY GNBHRKFJIUUOQI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003410; Organic compounds; Organoheterocyclic compounds; Benzopyrans; 1-benzopyrans AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010662.txt b/BAFG/MSBNK-BAFG-CSL23111010662.txt index 335072869d6..9e5a7bcd4c6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010662.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010662.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=O)OC23C4=C(C=C(C=C4)O)OC5=C3C=CC(=C5)O CH$IUPAC: InChI=1S/C20H12O5/c21-11-5-7-15-17(9-11)24-18-10-12(22)6-8-16(18)20(15)14-4-2-1-3-13(14)19(23)25-20/h1-10,21-22H CH$LINK: CAS 2321-07-5 CH$LINK: INCHIKEY GNBHRKFJIUUOQI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003410; Organic compounds; Organoheterocyclic compounds; Benzopyrans; 1-benzopyrans AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010663.txt b/BAFG/MSBNK-BAFG-CSL23111010663.txt index 6356c6f55de..939caa2220c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010663.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010663.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=O)OC23C4=C(C=C(C=C4)O)OC5=C3C=CC(=C5)O CH$IUPAC: InChI=1S/C20H12O5/c21-11-5-7-15-17(9-11)24-18-10-12(22)6-8-16(18)20(15)14-4-2-1-3-13(14)19(23)25-20/h1-10,21-22H CH$LINK: CAS 2321-07-5 CH$LINK: INCHIKEY GNBHRKFJIUUOQI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003410; Organic compounds; Organoheterocyclic compounds; Benzopyrans; 1-benzopyrans AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010664.txt b/BAFG/MSBNK-BAFG-CSL23111010664.txt index df84bf9f17d..d2df131bbc0 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010664.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010664.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=O)NS2(=O)=O CH$IUPAC: InChI=1S/C7H5NO3S/c9-7-5-3-1-2-4-6(5)12(10,11)8-7/h1-4H,(H,8,9) CH$LINK: CAS 81-07-2 CH$LINK: INCHIKEY CVHZOJJKTDOEJC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010665.txt b/BAFG/MSBNK-BAFG-CSL23111010665.txt index 2c66a79da9b..6ed3f99da13 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010665.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010665.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=O)NS2(=O)=O CH$IUPAC: InChI=1S/C7H5NO3S/c9-7-5-3-1-2-4-6(5)12(10,11)8-7/h1-4H,(H,8,9) CH$LINK: CAS 81-07-2 CH$LINK: INCHIKEY CVHZOJJKTDOEJC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010666.txt b/BAFG/MSBNK-BAFG-CSL23111010666.txt index 8f6fea7e1c5..c1a8b554e0f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010666.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010666.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=O)NS2(=O)=O CH$IUPAC: InChI=1S/C7H5NO3S/c9-7-5-3-1-2-4-6(5)12(10,11)8-7/h1-4H,(H,8,9) CH$LINK: CAS 81-07-2 CH$LINK: INCHIKEY CVHZOJJKTDOEJC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010667.txt b/BAFG/MSBNK-BAFG-CSL23111010667.txt index 5a34a96b1f7..a142d805326 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010667.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010667.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=O)NS2(=O)=O CH$IUPAC: InChI=1S/C7H5NO3S/c9-7-5-3-1-2-4-6(5)12(10,11)8-7/h1-4H,(H,8,9) CH$LINK: CAS 81-07-2 CH$LINK: INCHIKEY CVHZOJJKTDOEJC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010668.txt b/BAFG/MSBNK-BAFG-CSL23111010668.txt index d5eb649e4bb..948af092ec1 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010668.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010668.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=O)NS2(=O)=O CH$IUPAC: InChI=1S/C7H5NO3S/c9-7-5-3-1-2-4-6(5)12(10,11)8-7/h1-4H,(H,8,9) CH$LINK: CAS 81-07-2 CH$LINK: INCHIKEY CVHZOJJKTDOEJC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010669.txt b/BAFG/MSBNK-BAFG-CSL23111010669.txt index a8b61446551..114de5c25b3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010669.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010669.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=O)NS2(=O)=O CH$IUPAC: InChI=1S/C7H5NO3S/c9-7-5-3-1-2-4-6(5)12(10,11)8-7/h1-4H,(H,8,9) CH$LINK: CAS 81-07-2 CH$LINK: INCHIKEY CVHZOJJKTDOEJC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010670.txt b/BAFG/MSBNK-BAFG-CSL23111010670.txt index 739b4f3b124..6a328f4f90a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010670.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010670.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=O)NS2(=O)=O CH$IUPAC: InChI=1S/C7H5NO3S/c9-7-5-3-1-2-4-6(5)12(10,11)8-7/h1-4H,(H,8,9) CH$LINK: CAS 81-07-2 CH$LINK: INCHIKEY CVHZOJJKTDOEJC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010671.txt b/BAFG/MSBNK-BAFG-CSL23111010671.txt index e417120191c..d08927b432d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010671.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010671.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=O)NS2(=O)=O CH$IUPAC: InChI=1S/C7H5NO3S/c9-7-5-3-1-2-4-6(5)12(10,11)8-7/h1-4H,(H,8,9) CH$LINK: CAS 81-07-2 CH$LINK: INCHIKEY CVHZOJJKTDOEJC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010672.txt b/BAFG/MSBNK-BAFG-CSL23111010672.txt index 8d1b0ecff03..0844f55b289 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010672.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010672.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=O)NS2(=O)=O CH$IUPAC: InChI=1S/C7H5NO3S/c9-7-5-3-1-2-4-6(5)12(10,11)8-7/h1-4H,(H,8,9) CH$LINK: CAS 81-07-2 CH$LINK: INCHIKEY CVHZOJJKTDOEJC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010673.txt b/BAFG/MSBNK-BAFG-CSL23111010673.txt index 86a9ee51ea2..a0c0d71b0df 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010673.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010673.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=O)NS2(=O)=O CH$IUPAC: InChI=1S/C7H5NO3S/c9-7-5-3-1-2-4-6(5)12(10,11)8-7/h1-4H,(H,8,9) CH$LINK: CAS 81-07-2 CH$LINK: INCHIKEY CVHZOJJKTDOEJC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010674.txt b/BAFG/MSBNK-BAFG-CSL23111010674.txt index e69cac4b399..95402c22ff9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010674.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010674.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=O)NS2(=O)=O CH$IUPAC: InChI=1S/C7H5NO3S/c9-7-5-3-1-2-4-6(5)12(10,11)8-7/h1-4H,(H,8,9) CH$LINK: CAS 81-07-2 CH$LINK: INCHIKEY CVHZOJJKTDOEJC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010675.txt b/BAFG/MSBNK-BAFG-CSL23111010675.txt index 02f088c2005..f39dfad200b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010675.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010675.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=O)NS2(=O)=O CH$IUPAC: InChI=1S/C7H5NO3S/c9-7-5-3-1-2-4-6(5)12(10,11)8-7/h1-4H,(H,8,9) CH$LINK: CAS 81-07-2 CH$LINK: INCHIKEY CVHZOJJKTDOEJC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010676.txt b/BAFG/MSBNK-BAFG-CSL23111010676.txt index 7bf308fdfef..ab7a5f073ca 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010676.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010676.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=O)NS2(=O)=O CH$IUPAC: InChI=1S/C7H5NO3S/c9-7-5-3-1-2-4-6(5)12(10,11)8-7/h1-4H,(H,8,9) CH$LINK: CAS 81-07-2 CH$LINK: INCHIKEY CVHZOJJKTDOEJC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010677.txt b/BAFG/MSBNK-BAFG-CSL23111010677.txt index a36b2c56c25..a6687d6cc9a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010677.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010677.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=O)NS2(=O)=O CH$IUPAC: InChI=1S/C7H5NO3S/c9-7-5-3-1-2-4-6(5)12(10,11)8-7/h1-4H,(H,8,9) CH$LINK: CAS 81-07-2 CH$LINK: INCHIKEY CVHZOJJKTDOEJC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010678.txt b/BAFG/MSBNK-BAFG-CSL23111010678.txt index 4573a44b2a5..d4de39d6f52 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010678.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010678.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=O)NS2(=O)=O CH$IUPAC: InChI=1S/C7H5NO3S/c9-7-5-3-1-2-4-6(5)12(10,11)8-7/h1-4H,(H,8,9) CH$LINK: CAS 81-07-2 CH$LINK: INCHIKEY CVHZOJJKTDOEJC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010679.txt b/BAFG/MSBNK-BAFG-CSL23111010679.txt index 2ec84153189..0e8888760e6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010679.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010679.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=O)NS2(=O)=O CH$IUPAC: InChI=1S/C7H5NO3S/c9-7-5-3-1-2-4-6(5)12(10,11)8-7/h1-4H,(H,8,9) CH$LINK: CAS 81-07-2 CH$LINK: INCHIKEY CVHZOJJKTDOEJC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010680.txt b/BAFG/MSBNK-BAFG-CSL23111010680.txt index 9e41490c14f..ae5bcbf46de 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010680.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010680.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C1=CC(=C(C(=C1)Br)O)Br)C2=CC(=C(C(=C2)Br)O)Br CH$IUPAC: InChI=1S/C15H12Br4O2/c1-15(2,7-3-9(16)13(20)10(17)4-7)8-5-11(18)14(21)12(19)6-8/h3-6,20-21H,1-2H3 CH$LINK: CAS 79-94-7 CH$LINK: INCHIKEY VEORPZCZECFIRK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010681.txt b/BAFG/MSBNK-BAFG-CSL23111010681.txt index 324b51e338a..6437239ec59 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010681.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010681.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C1=CC(=C(C(=C1)Br)O)Br)C2=CC(=C(C(=C2)Br)O)Br CH$IUPAC: InChI=1S/C15H12Br4O2/c1-15(2,7-3-9(16)13(20)10(17)4-7)8-5-11(18)14(21)12(19)6-8/h3-6,20-21H,1-2H3 CH$LINK: CAS 79-94-7 CH$LINK: INCHIKEY VEORPZCZECFIRK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010682.txt b/BAFG/MSBNK-BAFG-CSL23111010682.txt index b7f0ff57730..d1ff0eaf18a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010682.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010682.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C1=CC(=C(C(=C1)Br)O)Br)C2=CC(=C(C(=C2)Br)O)Br CH$IUPAC: InChI=1S/C15H12Br4O2/c1-15(2,7-3-9(16)13(20)10(17)4-7)8-5-11(18)14(21)12(19)6-8/h3-6,20-21H,1-2H3 CH$LINK: CAS 79-94-7 CH$LINK: INCHIKEY VEORPZCZECFIRK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010683.txt b/BAFG/MSBNK-BAFG-CSL23111010683.txt index 9b4a71ff244..7d4bea83197 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010683.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010683.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C1=CC(=C(C(=C1)Br)O)Br)C2=CC(=C(C(=C2)Br)O)Br CH$IUPAC: InChI=1S/C15H12Br4O2/c1-15(2,7-3-9(16)13(20)10(17)4-7)8-5-11(18)14(21)12(19)6-8/h3-6,20-21H,1-2H3 CH$LINK: CAS 79-94-7 CH$LINK: INCHIKEY VEORPZCZECFIRK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010684.txt b/BAFG/MSBNK-BAFG-CSL23111010684.txt index e3f8de7a0c2..ad9531abe7f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010684.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010684.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C1=CC(=C(C(=C1)Br)O)Br)C2=CC(=C(C(=C2)Br)O)Br CH$IUPAC: InChI=1S/C15H12Br4O2/c1-15(2,7-3-9(16)13(20)10(17)4-7)8-5-11(18)14(21)12(19)6-8/h3-6,20-21H,1-2H3 CH$LINK: CAS 79-94-7 CH$LINK: INCHIKEY VEORPZCZECFIRK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010685.txt b/BAFG/MSBNK-BAFG-CSL23111010685.txt index cc12d0d16a3..78a398fb4f4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010685.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010685.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C1=CC(=C(C(=C1)Br)O)Br)C2=CC(=C(C(=C2)Br)O)Br CH$IUPAC: InChI=1S/C15H12Br4O2/c1-15(2,7-3-9(16)13(20)10(17)4-7)8-5-11(18)14(21)12(19)6-8/h3-6,20-21H,1-2H3 CH$LINK: CAS 79-94-7 CH$LINK: INCHIKEY VEORPZCZECFIRK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010686.txt b/BAFG/MSBNK-BAFG-CSL23111010686.txt index 565e5db9408..f507e6bcc14 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010686.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010686.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C1=CC(=C(C(=C1)Br)O)Br)C2=CC(=C(C(=C2)Br)O)Br CH$IUPAC: InChI=1S/C15H12Br4O2/c1-15(2,7-3-9(16)13(20)10(17)4-7)8-5-11(18)14(21)12(19)6-8/h3-6,20-21H,1-2H3 CH$LINK: CAS 79-94-7 CH$LINK: INCHIKEY VEORPZCZECFIRK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010687.txt b/BAFG/MSBNK-BAFG-CSL23111010687.txt index 9faf0618d0f..0bc64ef54a9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010687.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010687.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C1=CC(=C(C(=C1)Br)O)Br)C2=CC(=C(C(=C2)Br)O)Br CH$IUPAC: InChI=1S/C15H12Br4O2/c1-15(2,7-3-9(16)13(20)10(17)4-7)8-5-11(18)14(21)12(19)6-8/h3-6,20-21H,1-2H3 CH$LINK: CAS 79-94-7 CH$LINK: INCHIKEY VEORPZCZECFIRK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010688.txt b/BAFG/MSBNK-BAFG-CSL23111010688.txt index f4357dcaec8..59784ac8458 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010688.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010688.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C1=CC(=C(C(=C1)Br)O)Br)C2=CC(=C(C(=C2)Br)O)Br CH$IUPAC: InChI=1S/C15H12Br4O2/c1-15(2,7-3-9(16)13(20)10(17)4-7)8-5-11(18)14(21)12(19)6-8/h3-6,20-21H,1-2H3 CH$LINK: CAS 79-94-7 CH$LINK: INCHIKEY VEORPZCZECFIRK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010689.txt b/BAFG/MSBNK-BAFG-CSL23111010689.txt index 2f71be9313f..cd8c8c54efb 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010689.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010689.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C1=CC(=C(C(=C1)Br)O)Br)C2=CC(=C(C(=C2)Br)O)Br CH$IUPAC: InChI=1S/C15H12Br4O2/c1-15(2,7-3-9(16)13(20)10(17)4-7)8-5-11(18)14(21)12(19)6-8/h3-6,20-21H,1-2H3 CH$LINK: CAS 79-94-7 CH$LINK: INCHIKEY VEORPZCZECFIRK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010690.txt b/BAFG/MSBNK-BAFG-CSL23111010690.txt index 6ed942dba6a..45afb2ec421 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010690.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010690.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C1=CC(=C(C(=C1)Br)O)Br)C2=CC(=C(C(=C2)Br)O)Br CH$IUPAC: InChI=1S/C15H12Br4O2/c1-15(2,7-3-9(16)13(20)10(17)4-7)8-5-11(18)14(21)12(19)6-8/h3-6,20-21H,1-2H3 CH$LINK: CAS 79-94-7 CH$LINK: INCHIKEY VEORPZCZECFIRK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010691.txt b/BAFG/MSBNK-BAFG-CSL23111010691.txt index 3e3f39db87c..a8d8a6fd8d2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010691.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010691.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C1=CC(=C(C(=C1)Br)O)Br)C2=CC(=C(C(=C2)Br)O)Br CH$IUPAC: InChI=1S/C15H12Br4O2/c1-15(2,7-3-9(16)13(20)10(17)4-7)8-5-11(18)14(21)12(19)6-8/h3-6,20-21H,1-2H3 CH$LINK: CAS 79-94-7 CH$LINK: INCHIKEY VEORPZCZECFIRK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010692.txt b/BAFG/MSBNK-BAFG-CSL23111010692.txt index 7b555e3a25e..9d6f55da174 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010692.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010692.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C1=CC(=C(C(=C1)Br)O)Br)C2=CC(=C(C(=C2)Br)O)Br CH$IUPAC: InChI=1S/C15H12Br4O2/c1-15(2,7-3-9(16)13(20)10(17)4-7)8-5-11(18)14(21)12(19)6-8/h3-6,20-21H,1-2H3 CH$LINK: CAS 79-94-7 CH$LINK: INCHIKEY VEORPZCZECFIRK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010693.txt b/BAFG/MSBNK-BAFG-CSL23111010693.txt index c1b59a18725..7244e93deac 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010693.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010693.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C1=CC(=C(C(=C1)Br)O)Br)C2=CC(=C(C(=C2)Br)O)Br CH$IUPAC: InChI=1S/C15H12Br4O2/c1-15(2,7-3-9(16)13(20)10(17)4-7)8-5-11(18)14(21)12(19)6-8/h3-6,20-21H,1-2H3 CH$LINK: CAS 79-94-7 CH$LINK: INCHIKEY VEORPZCZECFIRK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010694.txt b/BAFG/MSBNK-BAFG-CSL23111010694.txt index 4c8b7ce6924..7a35e12b7a5 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010694.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010694.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C1=CC(=C(C(=C1)Br)O)Br)C2=CC(=C(C(=C2)Br)O)Br CH$IUPAC: InChI=1S/C15H12Br4O2/c1-15(2,7-3-9(16)13(20)10(17)4-7)8-5-11(18)14(21)12(19)6-8/h3-6,20-21H,1-2H3 CH$LINK: CAS 79-94-7 CH$LINK: INCHIKEY VEORPZCZECFIRK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010695.txt b/BAFG/MSBNK-BAFG-CSL23111010695.txt index 2454eeca1ca..56aa3d5063e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010695.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010695.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C1=CC(=C(C(=C1)Br)O)Br)C2=CC(=C(C(=C2)Br)O)Br CH$IUPAC: InChI=1S/C15H12Br4O2/c1-15(2,7-3-9(16)13(20)10(17)4-7)8-5-11(18)14(21)12(19)6-8/h3-6,20-21H,1-2H3 CH$LINK: CAS 79-94-7 CH$LINK: INCHIKEY VEORPZCZECFIRK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010696.txt b/BAFG/MSBNK-BAFG-CSL23111010696.txt index 1929923d000..1b6f9297c52 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010696.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010696.txt @@ -14,6 +14,7 @@ CH$SMILES: c1ccc(cc1)C(=O)c2cc(cc(c2O)Cl)Cl CH$IUPAC: InChI=1S/C13H8Cl2O2/c14-9-6-10(13(17)11(15)7-9)12(16)8-4-2-1-3-5-8/h1-7,17H CH$LINK: CAS 7396-92-1 CH$LINK: INCHIKEY KQEKLTCGLCEOFY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010697.txt b/BAFG/MSBNK-BAFG-CSL23111010697.txt index 8a6210f641e..ac064e29182 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010697.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010697.txt @@ -14,6 +14,7 @@ CH$SMILES: c1ccc(cc1)C(=O)c2cc(cc(c2O)Cl)Cl CH$IUPAC: InChI=1S/C13H8Cl2O2/c14-9-6-10(13(17)11(15)7-9)12(16)8-4-2-1-3-5-8/h1-7,17H CH$LINK: CAS 7396-92-1 CH$LINK: INCHIKEY KQEKLTCGLCEOFY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010698.txt b/BAFG/MSBNK-BAFG-CSL23111010698.txt index 165618e726c..8706e9f7310 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010698.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010698.txt @@ -14,6 +14,7 @@ CH$SMILES: c1ccc(cc1)C(=O)c2cc(cc(c2O)Cl)Cl CH$IUPAC: InChI=1S/C13H8Cl2O2/c14-9-6-10(13(17)11(15)7-9)12(16)8-4-2-1-3-5-8/h1-7,17H CH$LINK: CAS 7396-92-1 CH$LINK: INCHIKEY KQEKLTCGLCEOFY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010699.txt b/BAFG/MSBNK-BAFG-CSL23111010699.txt index 34b8d5a4ea5..fc209a79649 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010699.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010699.txt @@ -14,6 +14,7 @@ CH$SMILES: c1ccc(cc1)C(=O)c2cc(cc(c2O)Cl)Cl CH$IUPAC: InChI=1S/C13H8Cl2O2/c14-9-6-10(13(17)11(15)7-9)12(16)8-4-2-1-3-5-8/h1-7,17H CH$LINK: CAS 7396-92-1 CH$LINK: INCHIKEY KQEKLTCGLCEOFY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010700.txt b/BAFG/MSBNK-BAFG-CSL23111010700.txt index 0a47e901740..11b4ba8cb83 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010700.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010700.txt @@ -14,6 +14,7 @@ CH$SMILES: c1ccc(cc1)C(=O)c2cc(cc(c2O)Cl)Cl CH$IUPAC: InChI=1S/C13H8Cl2O2/c14-9-6-10(13(17)11(15)7-9)12(16)8-4-2-1-3-5-8/h1-7,17H CH$LINK: CAS 7396-92-1 CH$LINK: INCHIKEY KQEKLTCGLCEOFY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010701.txt b/BAFG/MSBNK-BAFG-CSL23111010701.txt index 65479649b38..44a32d50c83 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010701.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010701.txt @@ -14,6 +14,7 @@ CH$SMILES: c1ccc(cc1)C(=O)c2cc(cc(c2O)Cl)Cl CH$IUPAC: InChI=1S/C13H8Cl2O2/c14-9-6-10(13(17)11(15)7-9)12(16)8-4-2-1-3-5-8/h1-7,17H CH$LINK: CAS 7396-92-1 CH$LINK: INCHIKEY KQEKLTCGLCEOFY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010702.txt b/BAFG/MSBNK-BAFG-CSL23111010702.txt index 827f1c39f13..5eb59cfa992 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010702.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010702.txt @@ -14,6 +14,7 @@ CH$SMILES: c1ccc(cc1)C(=O)c2cc(cc(c2O)Cl)Cl CH$IUPAC: InChI=1S/C13H8Cl2O2/c14-9-6-10(13(17)11(15)7-9)12(16)8-4-2-1-3-5-8/h1-7,17H CH$LINK: CAS 7396-92-1 CH$LINK: INCHIKEY KQEKLTCGLCEOFY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010703.txt b/BAFG/MSBNK-BAFG-CSL23111010703.txt index c7c9b261571..29f8f148640 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010703.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010703.txt @@ -14,6 +14,7 @@ CH$SMILES: c1ccc(cc1)C(=O)c2cc(cc(c2O)Cl)Cl CH$IUPAC: InChI=1S/C13H8Cl2O2/c14-9-6-10(13(17)11(15)7-9)12(16)8-4-2-1-3-5-8/h1-7,17H CH$LINK: CAS 7396-92-1 CH$LINK: INCHIKEY KQEKLTCGLCEOFY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010704.txt b/BAFG/MSBNK-BAFG-CSL23111010704.txt index 9453f8a99d1..622cad9656c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010704.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010704.txt @@ -14,6 +14,7 @@ CH$SMILES: c1ccc(cc1)C(=O)c2cc(cc(c2O)Cl)Cl CH$IUPAC: InChI=1S/C13H8Cl2O2/c14-9-6-10(13(17)11(15)7-9)12(16)8-4-2-1-3-5-8/h1-7,17H CH$LINK: CAS 7396-92-1 CH$LINK: INCHIKEY KQEKLTCGLCEOFY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010705.txt b/BAFG/MSBNK-BAFG-CSL23111010705.txt index e81a442cab7..bb570b25d46 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010705.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010705.txt @@ -14,6 +14,7 @@ CH$SMILES: c1ccc(cc1)C(=O)c2cc(cc(c2O)Cl)Cl CH$IUPAC: InChI=1S/C13H8Cl2O2/c14-9-6-10(13(17)11(15)7-9)12(16)8-4-2-1-3-5-8/h1-7,17H CH$LINK: CAS 7396-92-1 CH$LINK: INCHIKEY KQEKLTCGLCEOFY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010706.txt b/BAFG/MSBNK-BAFG-CSL23111010706.txt index d225c5d0d28..ff7716595f9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010706.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010706.txt @@ -14,6 +14,7 @@ CH$SMILES: c1ccc(cc1)C(=O)c2cc(cc(c2O)Cl)Cl CH$IUPAC: InChI=1S/C13H8Cl2O2/c14-9-6-10(13(17)11(15)7-9)12(16)8-4-2-1-3-5-8/h1-7,17H CH$LINK: CAS 7396-92-1 CH$LINK: INCHIKEY KQEKLTCGLCEOFY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010707.txt b/BAFG/MSBNK-BAFG-CSL23111010707.txt index 095d2c4bb1c..686c56167ad 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010707.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010707.txt @@ -14,6 +14,7 @@ CH$SMILES: c1ccc(cc1)C(=O)c2cc(cc(c2O)Cl)Cl CH$IUPAC: InChI=1S/C13H8Cl2O2/c14-9-6-10(13(17)11(15)7-9)12(16)8-4-2-1-3-5-8/h1-7,17H CH$LINK: CAS 7396-92-1 CH$LINK: INCHIKEY KQEKLTCGLCEOFY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010708.txt b/BAFG/MSBNK-BAFG-CSL23111010708.txt index c091978d2ef..d6fc96a5e71 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010708.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010708.txt @@ -14,6 +14,7 @@ CH$SMILES: c1ccc(cc1)C(=O)c2cc(cc(c2O)Cl)Cl CH$IUPAC: InChI=1S/C13H8Cl2O2/c14-9-6-10(13(17)11(15)7-9)12(16)8-4-2-1-3-5-8/h1-7,17H CH$LINK: CAS 7396-92-1 CH$LINK: INCHIKEY KQEKLTCGLCEOFY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010709.txt b/BAFG/MSBNK-BAFG-CSL23111010709.txt index 12a034fd5fa..cb760cdb75f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010709.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010709.txt @@ -14,6 +14,7 @@ CH$SMILES: c1ccc(cc1)C(=O)c2cc(cc(c2O)Cl)Cl CH$IUPAC: InChI=1S/C13H8Cl2O2/c14-9-6-10(13(17)11(15)7-9)12(16)8-4-2-1-3-5-8/h1-7,17H CH$LINK: CAS 7396-92-1 CH$LINK: INCHIKEY KQEKLTCGLCEOFY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010710.txt b/BAFG/MSBNK-BAFG-CSL23111010710.txt index 6e68f0ef33a..39c7853547c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010710.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010710.txt @@ -14,6 +14,7 @@ CH$SMILES: c1ccc(cc1)C(=O)c2cc(cc(c2O)Cl)Cl CH$IUPAC: InChI=1S/C13H8Cl2O2/c14-9-6-10(13(17)11(15)7-9)12(16)8-4-2-1-3-5-8/h1-7,17H CH$LINK: CAS 7396-92-1 CH$LINK: INCHIKEY KQEKLTCGLCEOFY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010711.txt b/BAFG/MSBNK-BAFG-CSL23111010711.txt index 6bb41babc5f..bb6215ef4b6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010711.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010711.txt @@ -14,6 +14,7 @@ CH$SMILES: c1ccc(cc1)C(=O)c2cc(cc(c2O)Cl)Cl CH$IUPAC: InChI=1S/C13H8Cl2O2/c14-9-6-10(13(17)11(15)7-9)12(16)8-4-2-1-3-5-8/h1-7,17H CH$LINK: CAS 7396-92-1 CH$LINK: INCHIKEY KQEKLTCGLCEOFY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010712.txt b/BAFG/MSBNK-BAFG-CSL23111010712.txt index 3b7b352d1e2..1354734c3b8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010712.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010712.txt @@ -15,6 +15,7 @@ CH$SMILES: CC12CCC3C(C1CCC2=O)CCC4=C3C=CC(=C4)OS(=O)(=O)O CH$IUPAC: InChI=1S/C18H22O5S/c1-18-9-8-14-13-5-3-12(23-24(20,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)19/h3,5,10,14-16H,2,4,6-9H2,1H3,(H,20,21,22) CH$LINK: CAS 481-97-0 CH$LINK: INCHIKEY JKKFKPJIXZFSSB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001692; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Sulfated steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010713.txt b/BAFG/MSBNK-BAFG-CSL23111010713.txt index fc51160d6fb..4bb1493c419 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010713.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010713.txt @@ -15,6 +15,7 @@ CH$SMILES: CC12CCC3C(C1CCC2=O)CCC4=C3C=CC(=C4)OS(=O)(=O)O CH$IUPAC: InChI=1S/C18H22O5S/c1-18-9-8-14-13-5-3-12(23-24(20,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)19/h3,5,10,14-16H,2,4,6-9H2,1H3,(H,20,21,22) CH$LINK: CAS 481-97-0 CH$LINK: INCHIKEY JKKFKPJIXZFSSB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001692; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Sulfated steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010714.txt b/BAFG/MSBNK-BAFG-CSL23111010714.txt index d1d17420b1f..d7e20008a32 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010714.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010714.txt @@ -15,6 +15,7 @@ CH$SMILES: CC12CCC3C(C1CCC2=O)CCC4=C3C=CC(=C4)OS(=O)(=O)O CH$IUPAC: InChI=1S/C18H22O5S/c1-18-9-8-14-13-5-3-12(23-24(20,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)19/h3,5,10,14-16H,2,4,6-9H2,1H3,(H,20,21,22) CH$LINK: CAS 481-97-0 CH$LINK: INCHIKEY JKKFKPJIXZFSSB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001692; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Sulfated steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010715.txt b/BAFG/MSBNK-BAFG-CSL23111010715.txt index 69d0ff4d008..657ad4cfa4f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010715.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010715.txt @@ -15,6 +15,7 @@ CH$SMILES: CC12CCC3C(C1CCC2=O)CCC4=C3C=CC(=C4)OS(=O)(=O)O CH$IUPAC: InChI=1S/C18H22O5S/c1-18-9-8-14-13-5-3-12(23-24(20,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)19/h3,5,10,14-16H,2,4,6-9H2,1H3,(H,20,21,22) CH$LINK: CAS 481-97-0 CH$LINK: INCHIKEY JKKFKPJIXZFSSB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001692; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Sulfated steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010716.txt b/BAFG/MSBNK-BAFG-CSL23111010716.txt index 40e5c8442ea..9a2ad6db63d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010716.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010716.txt @@ -15,6 +15,7 @@ CH$SMILES: CC12CCC3C(C1CCC2=O)CCC4=C3C=CC(=C4)OS(=O)(=O)O CH$IUPAC: InChI=1S/C18H22O5S/c1-18-9-8-14-13-5-3-12(23-24(20,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)19/h3,5,10,14-16H,2,4,6-9H2,1H3,(H,20,21,22) CH$LINK: CAS 481-97-0 CH$LINK: INCHIKEY JKKFKPJIXZFSSB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001692; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Sulfated steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010717.txt b/BAFG/MSBNK-BAFG-CSL23111010717.txt index fa1b12d3e06..b036d8ddd0b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010717.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010717.txt @@ -15,6 +15,7 @@ CH$SMILES: CC12CCC3C(C1CCC2=O)CCC4=C3C=CC(=C4)OS(=O)(=O)O CH$IUPAC: InChI=1S/C18H22O5S/c1-18-9-8-14-13-5-3-12(23-24(20,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)19/h3,5,10,14-16H,2,4,6-9H2,1H3,(H,20,21,22) CH$LINK: CAS 481-97-0 CH$LINK: INCHIKEY JKKFKPJIXZFSSB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001692; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Sulfated steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010718.txt b/BAFG/MSBNK-BAFG-CSL23111010718.txt index db235c063da..314f94a3e7c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010718.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010718.txt @@ -15,6 +15,7 @@ CH$SMILES: CC12CCC3C(C1CCC2=O)CCC4=C3C=CC(=C4)OS(=O)(=O)O CH$IUPAC: InChI=1S/C18H22O5S/c1-18-9-8-14-13-5-3-12(23-24(20,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)19/h3,5,10,14-16H,2,4,6-9H2,1H3,(H,20,21,22) CH$LINK: CAS 481-97-0 CH$LINK: INCHIKEY JKKFKPJIXZFSSB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001692; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Sulfated steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010719.txt b/BAFG/MSBNK-BAFG-CSL23111010719.txt index 46ea8e6458d..454eebe8bd4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010719.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010719.txt @@ -15,6 +15,7 @@ CH$SMILES: CC12CCC3C(C1CCC2=O)CCC4=C3C=CC(=C4)OS(=O)(=O)O CH$IUPAC: InChI=1S/C18H22O5S/c1-18-9-8-14-13-5-3-12(23-24(20,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)19/h3,5,10,14-16H,2,4,6-9H2,1H3,(H,20,21,22) CH$LINK: CAS 481-97-0 CH$LINK: INCHIKEY JKKFKPJIXZFSSB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001692; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Sulfated steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010720.txt b/BAFG/MSBNK-BAFG-CSL23111010720.txt index 554600452ac..04ffc32e281 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010720.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010720.txt @@ -15,6 +15,7 @@ CH$SMILES: CC12CCC3C(C1CCC2=O)CCC4=C3C=CC(=C4)OS(=O)(=O)O CH$IUPAC: InChI=1S/C18H22O5S/c1-18-9-8-14-13-5-3-12(23-24(20,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)19/h3,5,10,14-16H,2,4,6-9H2,1H3,(H,20,21,22) CH$LINK: CAS 481-97-0 CH$LINK: INCHIKEY JKKFKPJIXZFSSB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001692; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Sulfated steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010721.txt b/BAFG/MSBNK-BAFG-CSL23111010721.txt index 5d4d04926e3..b31a59cf0c1 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010721.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010721.txt @@ -15,6 +15,7 @@ CH$SMILES: CC12CCC3C(C1CCC2=O)CCC4=C3C=CC(=C4)OS(=O)(=O)O CH$IUPAC: InChI=1S/C18H22O5S/c1-18-9-8-14-13-5-3-12(23-24(20,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)19/h3,5,10,14-16H,2,4,6-9H2,1H3,(H,20,21,22) CH$LINK: CAS 481-97-0 CH$LINK: INCHIKEY JKKFKPJIXZFSSB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001692; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Sulfated steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010722.txt b/BAFG/MSBNK-BAFG-CSL23111010722.txt index f07ea9fcb2e..8713070aeca 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010722.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010722.txt @@ -15,6 +15,7 @@ CH$SMILES: CC12CCC3C(C1CCC2=O)CCC4=C3C=CC(=C4)OS(=O)(=O)O CH$IUPAC: InChI=1S/C18H22O5S/c1-18-9-8-14-13-5-3-12(23-24(20,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)19/h3,5,10,14-16H,2,4,6-9H2,1H3,(H,20,21,22) CH$LINK: CAS 481-97-0 CH$LINK: INCHIKEY JKKFKPJIXZFSSB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001692; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Sulfated steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010723.txt b/BAFG/MSBNK-BAFG-CSL23111010723.txt index e4ffa172f5a..f89934caea6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010723.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010723.txt @@ -15,6 +15,7 @@ CH$SMILES: CC12CCC3C(C1CCC2=O)CCC4=C3C=CC(=C4)OS(=O)(=O)O CH$IUPAC: InChI=1S/C18H22O5S/c1-18-9-8-14-13-5-3-12(23-24(20,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)19/h3,5,10,14-16H,2,4,6-9H2,1H3,(H,20,21,22) CH$LINK: CAS 481-97-0 CH$LINK: INCHIKEY JKKFKPJIXZFSSB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001692; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Sulfated steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010724.txt b/BAFG/MSBNK-BAFG-CSL23111010724.txt index c2551000d78..5ff101747af 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010724.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010724.txt @@ -15,6 +15,7 @@ CH$SMILES: CC12CCC3C(C1CCC2=O)CCC4=C3C=CC(=C4)OS(=O)(=O)O CH$IUPAC: InChI=1S/C18H22O5S/c1-18-9-8-14-13-5-3-12(23-24(20,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)19/h3,5,10,14-16H,2,4,6-9H2,1H3,(H,20,21,22) CH$LINK: CAS 481-97-0 CH$LINK: INCHIKEY JKKFKPJIXZFSSB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001692; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Sulfated steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010725.txt b/BAFG/MSBNK-BAFG-CSL23111010725.txt index a36cb504741..702b2d6f3b5 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010725.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010725.txt @@ -15,6 +15,7 @@ CH$SMILES: CC12CCC3C(C1CCC2=O)CCC4=C3C=CC(=C4)OS(=O)(=O)O CH$IUPAC: InChI=1S/C18H22O5S/c1-18-9-8-14-13-5-3-12(23-24(20,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)19/h3,5,10,14-16H,2,4,6-9H2,1H3,(H,20,21,22) CH$LINK: CAS 481-97-0 CH$LINK: INCHIKEY JKKFKPJIXZFSSB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001692; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Sulfated steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010726.txt b/BAFG/MSBNK-BAFG-CSL23111010726.txt index 319fe4ad5b2..8a51b08462c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010726.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010726.txt @@ -15,6 +15,7 @@ CH$SMILES: CC12CCC3C(C1CCC2=O)CCC4=C3C=CC(=C4)OS(=O)(=O)O CH$IUPAC: InChI=1S/C18H22O5S/c1-18-9-8-14-13-5-3-12(23-24(20,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)19/h3,5,10,14-16H,2,4,6-9H2,1H3,(H,20,21,22) CH$LINK: CAS 481-97-0 CH$LINK: INCHIKEY JKKFKPJIXZFSSB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001692; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Sulfated steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010727.txt b/BAFG/MSBNK-BAFG-CSL23111010727.txt index 4f1cf3b60c8..019d5934d79 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010727.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010727.txt @@ -15,6 +15,7 @@ CH$SMILES: CC12CCC3C(C1CCC2=O)CCC4=C3C=CC(=C4)OS(=O)(=O)O CH$IUPAC: InChI=1S/C18H22O5S/c1-18-9-8-14-13-5-3-12(23-24(20,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)19/h3,5,10,14-16H,2,4,6-9H2,1H3,(H,20,21,22) CH$LINK: CAS 481-97-0 CH$LINK: INCHIKEY JKKFKPJIXZFSSB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001692; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Sulfated steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010728.txt b/BAFG/MSBNK-BAFG-CSL23111010728.txt index 6578269bf17..c81c7fbd12e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010728.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010728.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC=C(C=C1)S(=O)(=O)O CH$IUPAC: InChI=1S/C7H8O3S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H,8,9,10) CH$LINK: CAS 104-15-4 CH$LINK: INCHIKEY JOXIMZWYDAKGHI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000032; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010729.txt b/BAFG/MSBNK-BAFG-CSL23111010729.txt index b820b34bf7c..fbbc60c28c7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010729.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010729.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC=C(C=C1)S(=O)(=O)O CH$IUPAC: InChI=1S/C7H8O3S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H,8,9,10) CH$LINK: CAS 104-15-4 CH$LINK: INCHIKEY JOXIMZWYDAKGHI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000032; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010730.txt b/BAFG/MSBNK-BAFG-CSL23111010730.txt index aa1785b2c97..6ec7c537dc1 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010730.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010730.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC=C(C=C1)S(=O)(=O)O CH$IUPAC: InChI=1S/C7H8O3S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H,8,9,10) CH$LINK: CAS 104-15-4 CH$LINK: INCHIKEY JOXIMZWYDAKGHI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000032; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010731.txt b/BAFG/MSBNK-BAFG-CSL23111010731.txt index 59fb60b0eff..445e4d3afdc 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010731.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010731.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC=C(C=C1)S(=O)(=O)O CH$IUPAC: InChI=1S/C7H8O3S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H,8,9,10) CH$LINK: CAS 104-15-4 CH$LINK: INCHIKEY JOXIMZWYDAKGHI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000032; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010732.txt b/BAFG/MSBNK-BAFG-CSL23111010732.txt index b8dc6787762..69fef587ccc 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010732.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010732.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC=C(C=C1)S(=O)(=O)O CH$IUPAC: InChI=1S/C7H8O3S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H,8,9,10) CH$LINK: CAS 104-15-4 CH$LINK: INCHIKEY JOXIMZWYDAKGHI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000032; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010733.txt b/BAFG/MSBNK-BAFG-CSL23111010733.txt index a0e79b66179..23d9c14dcc1 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010733.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010733.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC=C(C=C1)S(=O)(=O)O CH$IUPAC: InChI=1S/C7H8O3S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H,8,9,10) CH$LINK: CAS 104-15-4 CH$LINK: INCHIKEY JOXIMZWYDAKGHI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000032; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010734.txt b/BAFG/MSBNK-BAFG-CSL23111010734.txt index 5f004d7c33e..8c0b728b060 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010734.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010734.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC=C(C=C1)S(=O)(=O)O CH$IUPAC: InChI=1S/C7H8O3S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H,8,9,10) CH$LINK: CAS 104-15-4 CH$LINK: INCHIKEY JOXIMZWYDAKGHI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000032; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010735.txt b/BAFG/MSBNK-BAFG-CSL23111010735.txt index 03609bd609f..93fda7fe1b9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010735.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010735.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC=C(C=C1)S(=O)(=O)O CH$IUPAC: InChI=1S/C7H8O3S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H,8,9,10) CH$LINK: CAS 104-15-4 CH$LINK: INCHIKEY JOXIMZWYDAKGHI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000032; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010736.txt b/BAFG/MSBNK-BAFG-CSL23111010736.txt index 66ef39e894c..c2eefab3ce4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010736.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010736.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC=C(C=C1)S(=O)(=O)O CH$IUPAC: InChI=1S/C7H8O3S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H,8,9,10) CH$LINK: CAS 104-15-4 CH$LINK: INCHIKEY JOXIMZWYDAKGHI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000032; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010737.txt b/BAFG/MSBNK-BAFG-CSL23111010737.txt index 07d7dbaa765..486d5308d50 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010737.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010737.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC=C(C=C1)S(=O)(=O)O CH$IUPAC: InChI=1S/C7H8O3S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H,8,9,10) CH$LINK: CAS 104-15-4 CH$LINK: INCHIKEY JOXIMZWYDAKGHI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000032; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010738.txt b/BAFG/MSBNK-BAFG-CSL23111010738.txt index 30b67fd24a8..97736b3202b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010738.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010738.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC=C(C=C1)S(=O)(=O)O CH$IUPAC: InChI=1S/C7H8O3S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H,8,9,10) CH$LINK: CAS 104-15-4 CH$LINK: INCHIKEY JOXIMZWYDAKGHI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000032; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010739.txt b/BAFG/MSBNK-BAFG-CSL23111010739.txt index f112474a0f8..4ba9fabb908 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010739.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010739.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC=C(C=C1)S(=O)(=O)O CH$IUPAC: InChI=1S/C7H8O3S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H,8,9,10) CH$LINK: CAS 104-15-4 CH$LINK: INCHIKEY JOXIMZWYDAKGHI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000032; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010740.txt b/BAFG/MSBNK-BAFG-CSL23111010740.txt index 510de92de12..4ac8d657c0f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010740.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010740.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC=C(C=C1)S(=O)(=O)O CH$IUPAC: InChI=1S/C7H8O3S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H,8,9,10) CH$LINK: CAS 104-15-4 CH$LINK: INCHIKEY JOXIMZWYDAKGHI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000032; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010741.txt b/BAFG/MSBNK-BAFG-CSL23111010741.txt index 8d823e81ae1..7cb5d337764 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010741.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010741.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC=C(C=C1)S(=O)(=O)O CH$IUPAC: InChI=1S/C7H8O3S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H,8,9,10) CH$LINK: CAS 104-15-4 CH$LINK: INCHIKEY JOXIMZWYDAKGHI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000032; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010742.txt b/BAFG/MSBNK-BAFG-CSL23111010742.txt index 02fb30f0012..13c8a715f19 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010742.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010742.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC=C(C=C1)S(=O)(=O)O CH$IUPAC: InChI=1S/C7H8O3S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H,8,9,10) CH$LINK: CAS 104-15-4 CH$LINK: INCHIKEY JOXIMZWYDAKGHI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000032; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010743.txt b/BAFG/MSBNK-BAFG-CSL23111010743.txt index 8e647de22b5..1e5e36153d6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010743.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010743.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC=C(C=C1)S(=O)(=O)O CH$IUPAC: InChI=1S/C7H8O3S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H,8,9,10) CH$LINK: CAS 104-15-4 CH$LINK: INCHIKEY JOXIMZWYDAKGHI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000032; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010744.txt b/BAFG/MSBNK-BAFG-CSL23111010744.txt index f575572f35d..1273ef00787 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010744.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010744.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C1=CC=C(O)C([N+]([O-])=O)=C1)(C2=CC([N+]([O-])=O)=C(O)C=C2)C CH$IUPAC: InChI=1S/C15H14N2O6/c1-15(2,9-3-5-13(18)11(7-9)16(20)21)10-4-6-14(19)12(8-10)17(22)23/h3-8,18-19H,1-2H3 CH$LINK: CAS 5329-21-5 CH$LINK: INCHIKEY LISYARSNTHASDG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010745.txt b/BAFG/MSBNK-BAFG-CSL23111010745.txt index e835e2fe33b..5674338606a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010745.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010745.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C1=CC=C(O)C([N+]([O-])=O)=C1)(C2=CC([N+]([O-])=O)=C(O)C=C2)C CH$IUPAC: InChI=1S/C15H14N2O6/c1-15(2,9-3-5-13(18)11(7-9)16(20)21)10-4-6-14(19)12(8-10)17(22)23/h3-8,18-19H,1-2H3 CH$LINK: CAS 5329-21-5 CH$LINK: INCHIKEY LISYARSNTHASDG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010746.txt b/BAFG/MSBNK-BAFG-CSL23111010746.txt index c8bb77b863b..27d98798ebc 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010746.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010746.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C1=CC=C(O)C([N+]([O-])=O)=C1)(C2=CC([N+]([O-])=O)=C(O)C=C2)C CH$IUPAC: InChI=1S/C15H14N2O6/c1-15(2,9-3-5-13(18)11(7-9)16(20)21)10-4-6-14(19)12(8-10)17(22)23/h3-8,18-19H,1-2H3 CH$LINK: CAS 5329-21-5 CH$LINK: INCHIKEY LISYARSNTHASDG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010747.txt b/BAFG/MSBNK-BAFG-CSL23111010747.txt index a510ac11bfb..5f2944f8f38 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010747.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010747.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C1=CC=C(O)C([N+]([O-])=O)=C1)(C2=CC([N+]([O-])=O)=C(O)C=C2)C CH$IUPAC: InChI=1S/C15H14N2O6/c1-15(2,9-3-5-13(18)11(7-9)16(20)21)10-4-6-14(19)12(8-10)17(22)23/h3-8,18-19H,1-2H3 CH$LINK: CAS 5329-21-5 CH$LINK: INCHIKEY LISYARSNTHASDG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010748.txt b/BAFG/MSBNK-BAFG-CSL23111010748.txt index 11fddc08b1a..43a886e56dc 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010748.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010748.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C1=CC=C(O)C([N+]([O-])=O)=C1)(C2=CC([N+]([O-])=O)=C(O)C=C2)C CH$IUPAC: InChI=1S/C15H14N2O6/c1-15(2,9-3-5-13(18)11(7-9)16(20)21)10-4-6-14(19)12(8-10)17(22)23/h3-8,18-19H,1-2H3 CH$LINK: CAS 5329-21-5 CH$LINK: INCHIKEY LISYARSNTHASDG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010749.txt b/BAFG/MSBNK-BAFG-CSL23111010749.txt index 92162b4d863..981be44bfbf 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010749.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010749.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C1=CC=C(O)C([N+]([O-])=O)=C1)(C2=CC([N+]([O-])=O)=C(O)C=C2)C CH$IUPAC: InChI=1S/C15H14N2O6/c1-15(2,9-3-5-13(18)11(7-9)16(20)21)10-4-6-14(19)12(8-10)17(22)23/h3-8,18-19H,1-2H3 CH$LINK: CAS 5329-21-5 CH$LINK: INCHIKEY LISYARSNTHASDG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010750.txt b/BAFG/MSBNK-BAFG-CSL23111010750.txt index c4fc5a8fb68..eb22fd5cb53 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010750.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010750.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C1=CC=C(O)C([N+]([O-])=O)=C1)(C2=CC([N+]([O-])=O)=C(O)C=C2)C CH$IUPAC: InChI=1S/C15H14N2O6/c1-15(2,9-3-5-13(18)11(7-9)16(20)21)10-4-6-14(19)12(8-10)17(22)23/h3-8,18-19H,1-2H3 CH$LINK: CAS 5329-21-5 CH$LINK: INCHIKEY LISYARSNTHASDG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010751.txt b/BAFG/MSBNK-BAFG-CSL23111010751.txt index ec6f775a26d..2f55a01aa4f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010751.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010751.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C1=CC=C(O)C([N+]([O-])=O)=C1)(C2=CC([N+]([O-])=O)=C(O)C=C2)C CH$IUPAC: InChI=1S/C15H14N2O6/c1-15(2,9-3-5-13(18)11(7-9)16(20)21)10-4-6-14(19)12(8-10)17(22)23/h3-8,18-19H,1-2H3 CH$LINK: CAS 5329-21-5 CH$LINK: INCHIKEY LISYARSNTHASDG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010752.txt b/BAFG/MSBNK-BAFG-CSL23111010752.txt index a93b5cb7cc4..7c331df2a4f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010752.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010752.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C1=CC=C(O)C([N+]([O-])=O)=C1)(C2=CC([N+]([O-])=O)=C(O)C=C2)C CH$IUPAC: InChI=1S/C15H14N2O6/c1-15(2,9-3-5-13(18)11(7-9)16(20)21)10-4-6-14(19)12(8-10)17(22)23/h3-8,18-19H,1-2H3 CH$LINK: CAS 5329-21-5 CH$LINK: INCHIKEY LISYARSNTHASDG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010753.txt b/BAFG/MSBNK-BAFG-CSL23111010753.txt index d99166274ce..7ac600f6bf8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010753.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010753.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C1=CC=C(O)C([N+]([O-])=O)=C1)(C2=CC([N+]([O-])=O)=C(O)C=C2)C CH$IUPAC: InChI=1S/C15H14N2O6/c1-15(2,9-3-5-13(18)11(7-9)16(20)21)10-4-6-14(19)12(8-10)17(22)23/h3-8,18-19H,1-2H3 CH$LINK: CAS 5329-21-5 CH$LINK: INCHIKEY LISYARSNTHASDG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010754.txt b/BAFG/MSBNK-BAFG-CSL23111010754.txt index d3dfa10098c..01d376aedb3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010754.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010754.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C1=CC=C(O)C([N+]([O-])=O)=C1)(C2=CC([N+]([O-])=O)=C(O)C=C2)C CH$IUPAC: InChI=1S/C15H14N2O6/c1-15(2,9-3-5-13(18)11(7-9)16(20)21)10-4-6-14(19)12(8-10)17(22)23/h3-8,18-19H,1-2H3 CH$LINK: CAS 5329-21-5 CH$LINK: INCHIKEY LISYARSNTHASDG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010755.txt b/BAFG/MSBNK-BAFG-CSL23111010755.txt index f140040fd50..1ba169b1f92 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010755.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010755.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C1=CC=C(O)C([N+]([O-])=O)=C1)(C2=CC([N+]([O-])=O)=C(O)C=C2)C CH$IUPAC: InChI=1S/C15H14N2O6/c1-15(2,9-3-5-13(18)11(7-9)16(20)21)10-4-6-14(19)12(8-10)17(22)23/h3-8,18-19H,1-2H3 CH$LINK: CAS 5329-21-5 CH$LINK: INCHIKEY LISYARSNTHASDG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010756.txt b/BAFG/MSBNK-BAFG-CSL23111010756.txt index 5ac7adbf583..d467663f9f2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010756.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010756.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C1=CC=C(O)C([N+]([O-])=O)=C1)(C2=CC([N+]([O-])=O)=C(O)C=C2)C CH$IUPAC: InChI=1S/C15H14N2O6/c1-15(2,9-3-5-13(18)11(7-9)16(20)21)10-4-6-14(19)12(8-10)17(22)23/h3-8,18-19H,1-2H3 CH$LINK: CAS 5329-21-5 CH$LINK: INCHIKEY LISYARSNTHASDG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010757.txt b/BAFG/MSBNK-BAFG-CSL23111010757.txt index 9e3f344ab44..48cc6a2e513 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010757.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010757.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C1=CC=C(O)C([N+]([O-])=O)=C1)(C2=CC([N+]([O-])=O)=C(O)C=C2)C CH$IUPAC: InChI=1S/C15H14N2O6/c1-15(2,9-3-5-13(18)11(7-9)16(20)21)10-4-6-14(19)12(8-10)17(22)23/h3-8,18-19H,1-2H3 CH$LINK: CAS 5329-21-5 CH$LINK: INCHIKEY LISYARSNTHASDG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010758.txt b/BAFG/MSBNK-BAFG-CSL23111010758.txt index 6d8ac51cb81..20640656dc4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010758.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010758.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C1=CC=C(O)C([N+]([O-])=O)=C1)(C2=CC([N+]([O-])=O)=C(O)C=C2)C CH$IUPAC: InChI=1S/C15H14N2O6/c1-15(2,9-3-5-13(18)11(7-9)16(20)21)10-4-6-14(19)12(8-10)17(22)23/h3-8,18-19H,1-2H3 CH$LINK: CAS 5329-21-5 CH$LINK: INCHIKEY LISYARSNTHASDG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010759.txt b/BAFG/MSBNK-BAFG-CSL23111010759.txt index 0a9d69a7ee1..eda786f7536 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010759.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010759.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C1=CC=C(O)C([N+]([O-])=O)=C1)(C2=CC([N+]([O-])=O)=C(O)C=C2)C CH$IUPAC: InChI=1S/C15H14N2O6/c1-15(2,9-3-5-13(18)11(7-9)16(20)21)10-4-6-14(19)12(8-10)17(22)23/h3-8,18-19H,1-2H3 CH$LINK: CAS 5329-21-5 CH$LINK: INCHIKEY LISYARSNTHASDG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010760.txt b/BAFG/MSBNK-BAFG-CSL23111010760.txt index 9914f6dec6a..2a2e282ca64 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010760.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010760.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C1=CC(=CC=C1)OC2=CC=CC=C2)C(=O)O CH$IUPAC: InChI=1S/C15H14O3/c1-11(15(16)17)12-6-5-9-14(10-12)18-13-7-3-2-4-8-13/h2-11H,1H3,(H,16,17) CH$LINK: CAS 29679-58-1 CH$LINK: INCHIKEY RDJGLLICXDHJDY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004155; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010761.txt b/BAFG/MSBNK-BAFG-CSL23111010761.txt index af3af230c89..589305fb0d6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010761.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010761.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C1=CC(=CC=C1)OC2=CC=CC=C2)C(=O)O CH$IUPAC: InChI=1S/C15H14O3/c1-11(15(16)17)12-6-5-9-14(10-12)18-13-7-3-2-4-8-13/h2-11H,1H3,(H,16,17) CH$LINK: CAS 29679-58-1 CH$LINK: INCHIKEY RDJGLLICXDHJDY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004155; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010762.txt b/BAFG/MSBNK-BAFG-CSL23111010762.txt index 3f3716a316b..7a185c3ecdd 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010762.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010762.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C1=CC(=CC=C1)OC2=CC=CC=C2)C(=O)O CH$IUPAC: InChI=1S/C15H14O3/c1-11(15(16)17)12-6-5-9-14(10-12)18-13-7-3-2-4-8-13/h2-11H,1H3,(H,16,17) CH$LINK: CAS 29679-58-1 CH$LINK: INCHIKEY RDJGLLICXDHJDY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004155; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010763.txt b/BAFG/MSBNK-BAFG-CSL23111010763.txt index 2ca1011d41c..b0af3c9c248 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010763.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010763.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C1=CC(=CC=C1)OC2=CC=CC=C2)C(=O)O CH$IUPAC: InChI=1S/C15H14O3/c1-11(15(16)17)12-6-5-9-14(10-12)18-13-7-3-2-4-8-13/h2-11H,1H3,(H,16,17) CH$LINK: CAS 29679-58-1 CH$LINK: INCHIKEY RDJGLLICXDHJDY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004155; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010764.txt b/BAFG/MSBNK-BAFG-CSL23111010764.txt index 11cfb82301d..01380e46cc2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010764.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010764.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C1=CC(=CC=C1)OC2=CC=CC=C2)C(=O)O CH$IUPAC: InChI=1S/C15H14O3/c1-11(15(16)17)12-6-5-9-14(10-12)18-13-7-3-2-4-8-13/h2-11H,1H3,(H,16,17) CH$LINK: CAS 29679-58-1 CH$LINK: INCHIKEY RDJGLLICXDHJDY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004155; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010765.txt b/BAFG/MSBNK-BAFG-CSL23111010765.txt index d2e63afbde6..ca4e7a375fe 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010765.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010765.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C1=CC(=CC=C1)OC2=CC=CC=C2)C(=O)O CH$IUPAC: InChI=1S/C15H14O3/c1-11(15(16)17)12-6-5-9-14(10-12)18-13-7-3-2-4-8-13/h2-11H,1H3,(H,16,17) CH$LINK: CAS 29679-58-1 CH$LINK: INCHIKEY RDJGLLICXDHJDY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004155; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010766.txt b/BAFG/MSBNK-BAFG-CSL23111010766.txt index 7334ff471f0..63e88081ef1 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010766.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010766.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C1=CC(=CC=C1)OC2=CC=CC=C2)C(=O)O CH$IUPAC: InChI=1S/C15H14O3/c1-11(15(16)17)12-6-5-9-14(10-12)18-13-7-3-2-4-8-13/h2-11H,1H3,(H,16,17) CH$LINK: CAS 29679-58-1 CH$LINK: INCHIKEY RDJGLLICXDHJDY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004155; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010767.txt b/BAFG/MSBNK-BAFG-CSL23111010767.txt index cfb8511144c..17f895ef235 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010767.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010767.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C1=CC(=CC=C1)OC2=CC=CC=C2)C(=O)O CH$IUPAC: InChI=1S/C15H14O3/c1-11(15(16)17)12-6-5-9-14(10-12)18-13-7-3-2-4-8-13/h2-11H,1H3,(H,16,17) CH$LINK: CAS 29679-58-1 CH$LINK: INCHIKEY RDJGLLICXDHJDY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004155; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010768.txt b/BAFG/MSBNK-BAFG-CSL23111010768.txt index 104ca613a20..958e391a81a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010768.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010768.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C1=CC(=CC=C1)OC2=CC=CC=C2)C(=O)O CH$IUPAC: InChI=1S/C15H14O3/c1-11(15(16)17)12-6-5-9-14(10-12)18-13-7-3-2-4-8-13/h2-11H,1H3,(H,16,17) CH$LINK: CAS 29679-58-1 CH$LINK: INCHIKEY RDJGLLICXDHJDY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004155; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010769.txt b/BAFG/MSBNK-BAFG-CSL23111010769.txt index 37b9f72e2be..7ec23e531c6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010769.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010769.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C1=CC(=CC=C1)OC2=CC=CC=C2)C(=O)O CH$IUPAC: InChI=1S/C15H14O3/c1-11(15(16)17)12-6-5-9-14(10-12)18-13-7-3-2-4-8-13/h2-11H,1H3,(H,16,17) CH$LINK: CAS 29679-58-1 CH$LINK: INCHIKEY RDJGLLICXDHJDY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004155; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010770.txt b/BAFG/MSBNK-BAFG-CSL23111010770.txt index 50919f96c61..27350932e06 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010770.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010770.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C1=CC(=CC=C1)OC2=CC=CC=C2)C(=O)O CH$IUPAC: InChI=1S/C15H14O3/c1-11(15(16)17)12-6-5-9-14(10-12)18-13-7-3-2-4-8-13/h2-11H,1H3,(H,16,17) CH$LINK: CAS 29679-58-1 CH$LINK: INCHIKEY RDJGLLICXDHJDY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004155; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010771.txt b/BAFG/MSBNK-BAFG-CSL23111010771.txt index bdcb55716de..8bfbe662f76 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010771.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010771.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C1=CC(=CC=C1)OC2=CC=CC=C2)C(=O)O CH$IUPAC: InChI=1S/C15H14O3/c1-11(15(16)17)12-6-5-9-14(10-12)18-13-7-3-2-4-8-13/h2-11H,1H3,(H,16,17) CH$LINK: CAS 29679-58-1 CH$LINK: INCHIKEY RDJGLLICXDHJDY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004155; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010772.txt b/BAFG/MSBNK-BAFG-CSL23111010772.txt index abab4dd1117..b671ae50e0d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010772.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010772.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C1=CC(=CC=C1)OC2=CC=CC=C2)C(=O)O CH$IUPAC: InChI=1S/C15H14O3/c1-11(15(16)17)12-6-5-9-14(10-12)18-13-7-3-2-4-8-13/h2-11H,1H3,(H,16,17) CH$LINK: CAS 29679-58-1 CH$LINK: INCHIKEY RDJGLLICXDHJDY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004155; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010773.txt b/BAFG/MSBNK-BAFG-CSL23111010773.txt index ac5c8ad8319..b93faf79ee2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010773.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010773.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)CC(C)(C)C1=CC(=C(C=C1)O)N2N=C3C=CC=CC3=N2 CH$IUPAC: InChI=1S/C20H25N3O/c1-19(2,3)13-20(4,5)14-10-11-18(24)17(12-14)23-21-15-8-6-7-9-16(15)22-23/h6-12,24H,13H2,1-5H3 CH$LINK: CAS 3147-75-9 CH$LINK: INCHIKEY IYAZLDLPUNDVAG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000099; Organic compounds; Organoheterocyclic compounds; Azoles; Triazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010774.txt b/BAFG/MSBNK-BAFG-CSL23111010774.txt index c52f6a15637..3d493ac7b0f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010774.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010774.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)CC(C)(C)C1=CC(=C(C=C1)O)N2N=C3C=CC=CC3=N2 CH$IUPAC: InChI=1S/C20H25N3O/c1-19(2,3)13-20(4,5)14-10-11-18(24)17(12-14)23-21-15-8-6-7-9-16(15)22-23/h6-12,24H,13H2,1-5H3 CH$LINK: CAS 3147-75-9 CH$LINK: INCHIKEY IYAZLDLPUNDVAG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000099; Organic compounds; Organoheterocyclic compounds; Azoles; Triazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010775.txt b/BAFG/MSBNK-BAFG-CSL23111010775.txt index 1a27218cd34..c8af2be51d0 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010775.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010775.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)CC(C)(C)C1=CC(=C(C=C1)O)N2N=C3C=CC=CC3=N2 CH$IUPAC: InChI=1S/C20H25N3O/c1-19(2,3)13-20(4,5)14-10-11-18(24)17(12-14)23-21-15-8-6-7-9-16(15)22-23/h6-12,24H,13H2,1-5H3 CH$LINK: CAS 3147-75-9 CH$LINK: INCHIKEY IYAZLDLPUNDVAG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000099; Organic compounds; Organoheterocyclic compounds; Azoles; Triazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010776.txt b/BAFG/MSBNK-BAFG-CSL23111010776.txt index ea4882937cd..54d9db15582 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010776.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010776.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)CC(C)(C)C1=CC(=C(C=C1)O)N2N=C3C=CC=CC3=N2 CH$IUPAC: InChI=1S/C20H25N3O/c1-19(2,3)13-20(4,5)14-10-11-18(24)17(12-14)23-21-15-8-6-7-9-16(15)22-23/h6-12,24H,13H2,1-5H3 CH$LINK: CAS 3147-75-9 CH$LINK: INCHIKEY IYAZLDLPUNDVAG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000099; Organic compounds; Organoheterocyclic compounds; Azoles; Triazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010777.txt b/BAFG/MSBNK-BAFG-CSL23111010777.txt index 60a2b662e8e..3ee38e3e90b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010777.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010777.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)CC(C)(C)C1=CC(=C(C=C1)O)N2N=C3C=CC=CC3=N2 CH$IUPAC: InChI=1S/C20H25N3O/c1-19(2,3)13-20(4,5)14-10-11-18(24)17(12-14)23-21-15-8-6-7-9-16(15)22-23/h6-12,24H,13H2,1-5H3 CH$LINK: CAS 3147-75-9 CH$LINK: INCHIKEY IYAZLDLPUNDVAG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000099; Organic compounds; Organoheterocyclic compounds; Azoles; Triazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010778.txt b/BAFG/MSBNK-BAFG-CSL23111010778.txt index e5faff5d0db..3c4ced3044b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010778.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010778.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)CC(C)(C)C1=CC(=C(C=C1)O)N2N=C3C=CC=CC3=N2 CH$IUPAC: InChI=1S/C20H25N3O/c1-19(2,3)13-20(4,5)14-10-11-18(24)17(12-14)23-21-15-8-6-7-9-16(15)22-23/h6-12,24H,13H2,1-5H3 CH$LINK: CAS 3147-75-9 CH$LINK: INCHIKEY IYAZLDLPUNDVAG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000099; Organic compounds; Organoheterocyclic compounds; Azoles; Triazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010779.txt b/BAFG/MSBNK-BAFG-CSL23111010779.txt index 8fedf9607ed..14a0b140d83 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010779.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010779.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)CC(C)(C)C1=CC(=C(C=C1)O)N2N=C3C=CC=CC3=N2 CH$IUPAC: InChI=1S/C20H25N3O/c1-19(2,3)13-20(4,5)14-10-11-18(24)17(12-14)23-21-15-8-6-7-9-16(15)22-23/h6-12,24H,13H2,1-5H3 CH$LINK: CAS 3147-75-9 CH$LINK: INCHIKEY IYAZLDLPUNDVAG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000099; Organic compounds; Organoheterocyclic compounds; Azoles; Triazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010780.txt b/BAFG/MSBNK-BAFG-CSL23111010780.txt index 0bdc992a8bc..9d258eb0142 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010780.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010780.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)CC(C)(C)C1=CC(=C(C=C1)O)N2N=C3C=CC=CC3=N2 CH$IUPAC: InChI=1S/C20H25N3O/c1-19(2,3)13-20(4,5)14-10-11-18(24)17(12-14)23-21-15-8-6-7-9-16(15)22-23/h6-12,24H,13H2,1-5H3 CH$LINK: CAS 3147-75-9 CH$LINK: INCHIKEY IYAZLDLPUNDVAG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000099; Organic compounds; Organoheterocyclic compounds; Azoles; Triazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010781.txt b/BAFG/MSBNK-BAFG-CSL23111010781.txt index 3f72fc1d3ed..df3ec91344c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010781.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010781.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)CC(C)(C)C1=CC(=C(C=C1)O)N2N=C3C=CC=CC3=N2 CH$IUPAC: InChI=1S/C20H25N3O/c1-19(2,3)13-20(4,5)14-10-11-18(24)17(12-14)23-21-15-8-6-7-9-16(15)22-23/h6-12,24H,13H2,1-5H3 CH$LINK: CAS 3147-75-9 CH$LINK: INCHIKEY IYAZLDLPUNDVAG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000099; Organic compounds; Organoheterocyclic compounds; Azoles; Triazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010782.txt b/BAFG/MSBNK-BAFG-CSL23111010782.txt index f2cbd24030b..da91a946b08 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010782.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010782.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)CC(C)(C)C1=CC(=C(C=C1)O)N2N=C3C=CC=CC3=N2 CH$IUPAC: InChI=1S/C20H25N3O/c1-19(2,3)13-20(4,5)14-10-11-18(24)17(12-14)23-21-15-8-6-7-9-16(15)22-23/h6-12,24H,13H2,1-5H3 CH$LINK: CAS 3147-75-9 CH$LINK: INCHIKEY IYAZLDLPUNDVAG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000099; Organic compounds; Organoheterocyclic compounds; Azoles; Triazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010783.txt b/BAFG/MSBNK-BAFG-CSL23111010783.txt index 0307a6e5150..a9d02cd4fa1 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010783.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010783.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)CC(C)(C)C1=CC(=C(C=C1)O)N2N=C3C=CC=CC3=N2 CH$IUPAC: InChI=1S/C20H25N3O/c1-19(2,3)13-20(4,5)14-10-11-18(24)17(12-14)23-21-15-8-6-7-9-16(15)22-23/h6-12,24H,13H2,1-5H3 CH$LINK: CAS 3147-75-9 CH$LINK: INCHIKEY IYAZLDLPUNDVAG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000099; Organic compounds; Organoheterocyclic compounds; Azoles; Triazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010784.txt b/BAFG/MSBNK-BAFG-CSL23111010784.txt index 4dfea84ff08..d61ff7670a5 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010784.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010784.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)CC(C)(C)C1=CC(=C(C=C1)O)N2N=C3C=CC=CC3=N2 CH$IUPAC: InChI=1S/C20H25N3O/c1-19(2,3)13-20(4,5)14-10-11-18(24)17(12-14)23-21-15-8-6-7-9-16(15)22-23/h6-12,24H,13H2,1-5H3 CH$LINK: CAS 3147-75-9 CH$LINK: INCHIKEY IYAZLDLPUNDVAG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000099; Organic compounds; Organoheterocyclic compounds; Azoles; Triazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010785.txt b/BAFG/MSBNK-BAFG-CSL23111010785.txt index f2c4a842f03..d7c9d6c9238 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010785.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010785.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)CC(C)(C)C1=CC(=C(C=C1)O)N2N=C3C=CC=CC3=N2 CH$IUPAC: InChI=1S/C20H25N3O/c1-19(2,3)13-20(4,5)14-10-11-18(24)17(12-14)23-21-15-8-6-7-9-16(15)22-23/h6-12,24H,13H2,1-5H3 CH$LINK: CAS 3147-75-9 CH$LINK: INCHIKEY IYAZLDLPUNDVAG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000099; Organic compounds; Organoheterocyclic compounds; Azoles; Triazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010786.txt b/BAFG/MSBNK-BAFG-CSL23111010786.txt index dc925d15193..0fbfa3b2a27 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010786.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010786.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)CC(C)(C)C1=CC(=C(C=C1)O)N2N=C3C=CC=CC3=N2 CH$IUPAC: InChI=1S/C20H25N3O/c1-19(2,3)13-20(4,5)14-10-11-18(24)17(12-14)23-21-15-8-6-7-9-16(15)22-23/h6-12,24H,13H2,1-5H3 CH$LINK: CAS 3147-75-9 CH$LINK: INCHIKEY IYAZLDLPUNDVAG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000099; Organic compounds; Organoheterocyclic compounds; Azoles; Triazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010787.txt b/BAFG/MSBNK-BAFG-CSL23111010787.txt index 12be5434f77..27916cace2c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010787.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010787.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)CC(C)(C)C1=CC(=C(C=C1)O)N2N=C3C=CC=CC3=N2 CH$IUPAC: InChI=1S/C20H25N3O/c1-19(2,3)13-20(4,5)14-10-11-18(24)17(12-14)23-21-15-8-6-7-9-16(15)22-23/h6-12,24H,13H2,1-5H3 CH$LINK: CAS 3147-75-9 CH$LINK: INCHIKEY IYAZLDLPUNDVAG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000099; Organic compounds; Organoheterocyclic compounds; Azoles; Triazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010788.txt b/BAFG/MSBNK-BAFG-CSL23111010788.txt index 003eeb7475a..152a4e73b7d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010788.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010788.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)CC(C)(C)C1=CC(=C(C=C1)O)N2N=C3C=CC=CC3=N2 CH$IUPAC: InChI=1S/C20H25N3O/c1-19(2,3)13-20(4,5)14-10-11-18(24)17(12-14)23-21-15-8-6-7-9-16(15)22-23/h6-12,24H,13H2,1-5H3 CH$LINK: CAS 3147-75-9 CH$LINK: INCHIKEY IYAZLDLPUNDVAG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000099; Organic compounds; Organoheterocyclic compounds; Azoles; Triazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010789.txt b/BAFG/MSBNK-BAFG-CSL23111010789.txt index 0a66b318f3e..db5ec91b262 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010789.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010789.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC CH$IUPAC: InChI=1S/C10H19O6PS2/c1-5-15-9(11)7-8(10(12)16-6-2)19-17(18,13-3)14-4/h8H,5-7H2,1-4H3 CH$LINK: CAS 121-75-5 CH$LINK: INCHIKEY JXSJBGJIGXNWCI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000324; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010790.txt b/BAFG/MSBNK-BAFG-CSL23111010790.txt index e05cc9eec42..6dbb8baa960 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010790.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010790.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC CH$IUPAC: InChI=1S/C10H19O6PS2/c1-5-15-9(11)7-8(10(12)16-6-2)19-17(18,13-3)14-4/h8H,5-7H2,1-4H3 CH$LINK: CAS 121-75-5 CH$LINK: INCHIKEY JXSJBGJIGXNWCI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000324; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010791.txt b/BAFG/MSBNK-BAFG-CSL23111010791.txt index 19266316a15..aaa497888e8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010791.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010791.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC CH$IUPAC: InChI=1S/C10H19O6PS2/c1-5-15-9(11)7-8(10(12)16-6-2)19-17(18,13-3)14-4/h8H,5-7H2,1-4H3 CH$LINK: CAS 121-75-5 CH$LINK: INCHIKEY JXSJBGJIGXNWCI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000324; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010792.txt b/BAFG/MSBNK-BAFG-CSL23111010792.txt index ba77bf2f968..4e2511f90ab 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010792.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010792.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC CH$IUPAC: InChI=1S/C10H19O6PS2/c1-5-15-9(11)7-8(10(12)16-6-2)19-17(18,13-3)14-4/h8H,5-7H2,1-4H3 CH$LINK: CAS 121-75-5 CH$LINK: INCHIKEY JXSJBGJIGXNWCI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000324; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010793.txt b/BAFG/MSBNK-BAFG-CSL23111010793.txt index f2ac9d965c3..d6a7e661d56 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010793.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010793.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC CH$IUPAC: InChI=1S/C10H19O6PS2/c1-5-15-9(11)7-8(10(12)16-6-2)19-17(18,13-3)14-4/h8H,5-7H2,1-4H3 CH$LINK: CAS 121-75-5 CH$LINK: INCHIKEY JXSJBGJIGXNWCI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000324; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010794.txt b/BAFG/MSBNK-BAFG-CSL23111010794.txt index 7a649eb9896..9360c041017 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010794.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010794.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC CH$IUPAC: InChI=1S/C10H19O6PS2/c1-5-15-9(11)7-8(10(12)16-6-2)19-17(18,13-3)14-4/h8H,5-7H2,1-4H3 CH$LINK: CAS 121-75-5 CH$LINK: INCHIKEY JXSJBGJIGXNWCI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000324; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010795.txt b/BAFG/MSBNK-BAFG-CSL23111010795.txt index 929b5f58c3b..7c5e4bc6a46 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010795.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010795.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC CH$IUPAC: InChI=1S/C10H19O6PS2/c1-5-15-9(11)7-8(10(12)16-6-2)19-17(18,13-3)14-4/h8H,5-7H2,1-4H3 CH$LINK: CAS 121-75-5 CH$LINK: INCHIKEY JXSJBGJIGXNWCI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000324; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010796.txt b/BAFG/MSBNK-BAFG-CSL23111010796.txt index 0a5666f095c..8b1302bf936 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010796.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010796.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC CH$IUPAC: InChI=1S/C10H19O6PS2/c1-5-15-9(11)7-8(10(12)16-6-2)19-17(18,13-3)14-4/h8H,5-7H2,1-4H3 CH$LINK: CAS 121-75-5 CH$LINK: INCHIKEY JXSJBGJIGXNWCI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000324; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010797.txt b/BAFG/MSBNK-BAFG-CSL23111010797.txt index 01c05136e88..d84db4840f0 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010797.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010797.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC CH$IUPAC: InChI=1S/C10H19O6PS2/c1-5-15-9(11)7-8(10(12)16-6-2)19-17(18,13-3)14-4/h8H,5-7H2,1-4H3 CH$LINK: CAS 121-75-5 CH$LINK: INCHIKEY JXSJBGJIGXNWCI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000324; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010798.txt b/BAFG/MSBNK-BAFG-CSL23111010798.txt index 753e955de05..e65ad14fc9b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010798.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010798.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC CH$IUPAC: InChI=1S/C10H19O6PS2/c1-5-15-9(11)7-8(10(12)16-6-2)19-17(18,13-3)14-4/h8H,5-7H2,1-4H3 CH$LINK: CAS 121-75-5 CH$LINK: INCHIKEY JXSJBGJIGXNWCI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000324; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010799.txt b/BAFG/MSBNK-BAFG-CSL23111010799.txt index 969c91a57a6..a576aedec74 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010799.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010799.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC CH$IUPAC: InChI=1S/C10H19O6PS2/c1-5-15-9(11)7-8(10(12)16-6-2)19-17(18,13-3)14-4/h8H,5-7H2,1-4H3 CH$LINK: CAS 121-75-5 CH$LINK: INCHIKEY JXSJBGJIGXNWCI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000324; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010800.txt b/BAFG/MSBNK-BAFG-CSL23111010800.txt index d38f1e3eb7f..ae726f8245a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010800.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010800.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC CH$IUPAC: InChI=1S/C10H19O6PS2/c1-5-15-9(11)7-8(10(12)16-6-2)19-17(18,13-3)14-4/h8H,5-7H2,1-4H3 CH$LINK: CAS 121-75-5 CH$LINK: INCHIKEY JXSJBGJIGXNWCI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000324; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010801.txt b/BAFG/MSBNK-BAFG-CSL23111010801.txt index 166c143bbdd..f5c5df21ca9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010801.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010801.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=C(C=C1NC(=O)N)Cl)Cl CH$IUPAC: InChI=1S/C7H6Cl2N2O/c8-5-2-1-4(3-6(5)9)11-7(10)12/h1-3H,(H3,10,11,12) CH$LINK: CAS 2327-02-8 CH$LINK: INCHIKEY CYESCLHCWJKRKM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010802.txt b/BAFG/MSBNK-BAFG-CSL23111010802.txt index 640582166a2..b9c25895f78 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010802.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010802.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=C(C=C1NC(=O)N)Cl)Cl CH$IUPAC: InChI=1S/C7H6Cl2N2O/c8-5-2-1-4(3-6(5)9)11-7(10)12/h1-3H,(H3,10,11,12) CH$LINK: CAS 2327-02-8 CH$LINK: INCHIKEY CYESCLHCWJKRKM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010803.txt b/BAFG/MSBNK-BAFG-CSL23111010803.txt index efe98e18afc..8a79c0950f7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010803.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010803.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=C(C=C1NC(=O)N)Cl)Cl CH$IUPAC: InChI=1S/C7H6Cl2N2O/c8-5-2-1-4(3-6(5)9)11-7(10)12/h1-3H,(H3,10,11,12) CH$LINK: CAS 2327-02-8 CH$LINK: INCHIKEY CYESCLHCWJKRKM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010804.txt b/BAFG/MSBNK-BAFG-CSL23111010804.txt index 94a3a19b86b..39e33c5c7f6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010804.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010804.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=C(C=C1NC(=O)N)Cl)Cl CH$IUPAC: InChI=1S/C7H6Cl2N2O/c8-5-2-1-4(3-6(5)9)11-7(10)12/h1-3H,(H3,10,11,12) CH$LINK: CAS 2327-02-8 CH$LINK: INCHIKEY CYESCLHCWJKRKM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010805.txt b/BAFG/MSBNK-BAFG-CSL23111010805.txt index 08644a85e16..8dd0ff8ecec 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010805.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010805.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=C(C=C1NC(=O)N)Cl)Cl CH$IUPAC: InChI=1S/C7H6Cl2N2O/c8-5-2-1-4(3-6(5)9)11-7(10)12/h1-3H,(H3,10,11,12) CH$LINK: CAS 2327-02-8 CH$LINK: INCHIKEY CYESCLHCWJKRKM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010806.txt b/BAFG/MSBNK-BAFG-CSL23111010806.txt index 4309416081c..a6a85780bbc 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010806.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010806.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=C(C=C1NC(=O)N)Cl)Cl CH$IUPAC: InChI=1S/C7H6Cl2N2O/c8-5-2-1-4(3-6(5)9)11-7(10)12/h1-3H,(H3,10,11,12) CH$LINK: CAS 2327-02-8 CH$LINK: INCHIKEY CYESCLHCWJKRKM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010807.txt b/BAFG/MSBNK-BAFG-CSL23111010807.txt index 43f68d1b273..1da255c0fbe 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010807.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010807.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=C(C=C1NC(=O)N)Cl)Cl CH$IUPAC: InChI=1S/C7H6Cl2N2O/c8-5-2-1-4(3-6(5)9)11-7(10)12/h1-3H,(H3,10,11,12) CH$LINK: CAS 2327-02-8 CH$LINK: INCHIKEY CYESCLHCWJKRKM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010808.txt b/BAFG/MSBNK-BAFG-CSL23111010808.txt index 8f4575d56d0..9d6392f7844 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010808.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010808.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=C(C=C1NC(=O)N)Cl)Cl CH$IUPAC: InChI=1S/C7H6Cl2N2O/c8-5-2-1-4(3-6(5)9)11-7(10)12/h1-3H,(H3,10,11,12) CH$LINK: CAS 2327-02-8 CH$LINK: INCHIKEY CYESCLHCWJKRKM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010809.txt b/BAFG/MSBNK-BAFG-CSL23111010809.txt index efbf7f3dad9..d83940b4a47 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010809.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010809.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=C(C=C1NC(=O)N)Cl)Cl CH$IUPAC: InChI=1S/C7H6Cl2N2O/c8-5-2-1-4(3-6(5)9)11-7(10)12/h1-3H,(H3,10,11,12) CH$LINK: CAS 2327-02-8 CH$LINK: INCHIKEY CYESCLHCWJKRKM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010810.txt b/BAFG/MSBNK-BAFG-CSL23111010810.txt index b3aa9521bf5..9b8d1debb21 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010810.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010810.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=C(C=C1NC(=O)N)Cl)Cl CH$IUPAC: InChI=1S/C7H6Cl2N2O/c8-5-2-1-4(3-6(5)9)11-7(10)12/h1-3H,(H3,10,11,12) CH$LINK: CAS 2327-02-8 CH$LINK: INCHIKEY CYESCLHCWJKRKM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010811.txt b/BAFG/MSBNK-BAFG-CSL23111010811.txt index 5d34698af10..6ae1c4f09a1 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010811.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010811.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=C(C=C1NC(=O)N)Cl)Cl CH$IUPAC: InChI=1S/C7H6Cl2N2O/c8-5-2-1-4(3-6(5)9)11-7(10)12/h1-3H,(H3,10,11,12) CH$LINK: CAS 2327-02-8 CH$LINK: INCHIKEY CYESCLHCWJKRKM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010812.txt b/BAFG/MSBNK-BAFG-CSL23111010812.txt index 827e67391d8..00c54b1e6fd 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010812.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010812.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=C(C=C1NC(=O)N)Cl)Cl CH$IUPAC: InChI=1S/C7H6Cl2N2O/c8-5-2-1-4(3-6(5)9)11-7(10)12/h1-3H,(H3,10,11,12) CH$LINK: CAS 2327-02-8 CH$LINK: INCHIKEY CYESCLHCWJKRKM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010813.txt b/BAFG/MSBNK-BAFG-CSL23111010813.txt index c7f1ee41377..19c5ce9cc60 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010813.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010813.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=C(C=C1NC(=O)N)Cl)Cl CH$IUPAC: InChI=1S/C7H6Cl2N2O/c8-5-2-1-4(3-6(5)9)11-7(10)12/h1-3H,(H3,10,11,12) CH$LINK: CAS 2327-02-8 CH$LINK: INCHIKEY CYESCLHCWJKRKM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010814.txt b/BAFG/MSBNK-BAFG-CSL23111010814.txt index 7ad3a645b34..a7aec0506c1 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010814.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010814.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=C(C=C1NC(=O)N)Cl)Cl CH$IUPAC: InChI=1S/C7H6Cl2N2O/c8-5-2-1-4(3-6(5)9)11-7(10)12/h1-3H,(H3,10,11,12) CH$LINK: CAS 2327-02-8 CH$LINK: INCHIKEY CYESCLHCWJKRKM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010815.txt b/BAFG/MSBNK-BAFG-CSL23111010815.txt index db4a67ba90f..e0e9a5b6cd8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010815.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010815.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=C(C=C1NC(=O)N)Cl)Cl CH$IUPAC: InChI=1S/C7H6Cl2N2O/c8-5-2-1-4(3-6(5)9)11-7(10)12/h1-3H,(H3,10,11,12) CH$LINK: CAS 2327-02-8 CH$LINK: INCHIKEY CYESCLHCWJKRKM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010816.txt b/BAFG/MSBNK-BAFG-CSL23111010816.txt index edcc6cd7159..983f8056f33 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010816.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010816.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=C(C=C1NC(=O)N)Cl)Cl CH$IUPAC: InChI=1S/C7H6Cl2N2O/c8-5-2-1-4(3-6(5)9)11-7(10)12/h1-3H,(H3,10,11,12) CH$LINK: CAS 2327-02-8 CH$LINK: INCHIKEY CYESCLHCWJKRKM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010817.txt b/BAFG/MSBNK-BAFG-CSL23111010817.txt index 7cb9c5f9800..0b650968804 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010817.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010817.txt @@ -15,6 +15,7 @@ CH$SMILES: C1C2=CC=CC=C2N(C1=O)C3=C(C=CC=C3Cl)Cl CH$IUPAC: InChI=1S/C14H9Cl2NO/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(17)18/h1-7H,8H2 CH$LINK: CAS 15362-40-0 CH$LINK: INCHIKEY JCICIFOYVSPMHG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000211; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010818.txt b/BAFG/MSBNK-BAFG-CSL23111010818.txt index cf825a01af1..f56f2baf451 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010818.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010818.txt @@ -15,6 +15,7 @@ CH$SMILES: C1C2=CC=CC=C2N(C1=O)C3=C(C=CC=C3Cl)Cl CH$IUPAC: InChI=1S/C14H9Cl2NO/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(17)18/h1-7H,8H2 CH$LINK: CAS 15362-40-0 CH$LINK: INCHIKEY JCICIFOYVSPMHG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000211; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010819.txt b/BAFG/MSBNK-BAFG-CSL23111010819.txt index 12c3962c3c6..8b0231136c0 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010819.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010819.txt @@ -15,6 +15,7 @@ CH$SMILES: C1C2=CC=CC=C2N(C1=O)C3=C(C=CC=C3Cl)Cl CH$IUPAC: InChI=1S/C14H9Cl2NO/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(17)18/h1-7H,8H2 CH$LINK: CAS 15362-40-0 CH$LINK: INCHIKEY JCICIFOYVSPMHG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000211; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010820.txt b/BAFG/MSBNK-BAFG-CSL23111010820.txt index 8860f5c8043..edb87bc341d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010820.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010820.txt @@ -15,6 +15,7 @@ CH$SMILES: C1C2=CC=CC=C2N(C1=O)C3=C(C=CC=C3Cl)Cl CH$IUPAC: InChI=1S/C14H9Cl2NO/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(17)18/h1-7H,8H2 CH$LINK: CAS 15362-40-0 CH$LINK: INCHIKEY JCICIFOYVSPMHG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000211; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010821.txt b/BAFG/MSBNK-BAFG-CSL23111010821.txt index 01eda92ea4d..75caf95ffec 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010821.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010821.txt @@ -15,6 +15,7 @@ CH$SMILES: C1C2=CC=CC=C2N(C1=O)C3=C(C=CC=C3Cl)Cl CH$IUPAC: InChI=1S/C14H9Cl2NO/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(17)18/h1-7H,8H2 CH$LINK: CAS 15362-40-0 CH$LINK: INCHIKEY JCICIFOYVSPMHG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000211; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010822.txt b/BAFG/MSBNK-BAFG-CSL23111010822.txt index 6da66cc3e56..487db699779 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010822.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010822.txt @@ -15,6 +15,7 @@ CH$SMILES: C1C2=CC=CC=C2N(C1=O)C3=C(C=CC=C3Cl)Cl CH$IUPAC: InChI=1S/C14H9Cl2NO/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(17)18/h1-7H,8H2 CH$LINK: CAS 15362-40-0 CH$LINK: INCHIKEY JCICIFOYVSPMHG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000211; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010823.txt b/BAFG/MSBNK-BAFG-CSL23111010823.txt index d6e6b76b1b2..34e3ee53e86 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010823.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010823.txt @@ -15,6 +15,7 @@ CH$SMILES: C1C2=CC=CC=C2N(C1=O)C3=C(C=CC=C3Cl)Cl CH$IUPAC: InChI=1S/C14H9Cl2NO/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(17)18/h1-7H,8H2 CH$LINK: CAS 15362-40-0 CH$LINK: INCHIKEY JCICIFOYVSPMHG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000211; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010824.txt b/BAFG/MSBNK-BAFG-CSL23111010824.txt index aaca09f93ea..84d4463e5f3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010824.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010824.txt @@ -15,6 +15,7 @@ CH$SMILES: C1C2=CC=CC=C2N(C1=O)C3=C(C=CC=C3Cl)Cl CH$IUPAC: InChI=1S/C14H9Cl2NO/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(17)18/h1-7H,8H2 CH$LINK: CAS 15362-40-0 CH$LINK: INCHIKEY JCICIFOYVSPMHG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000211; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010825.txt b/BAFG/MSBNK-BAFG-CSL23111010825.txt index 755a251730d..4b784c65514 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010825.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010825.txt @@ -15,6 +15,7 @@ CH$SMILES: C1C2=CC=CC=C2N(C1=O)C3=C(C=CC=C3Cl)Cl CH$IUPAC: InChI=1S/C14H9Cl2NO/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(17)18/h1-7H,8H2 CH$LINK: CAS 15362-40-0 CH$LINK: INCHIKEY JCICIFOYVSPMHG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000211; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010826.txt b/BAFG/MSBNK-BAFG-CSL23111010826.txt index 213c4f057ad..1bd774b3411 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010826.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010826.txt @@ -15,6 +15,7 @@ CH$SMILES: C1C2=CC=CC=C2N(C1=O)C3=C(C=CC=C3Cl)Cl CH$IUPAC: InChI=1S/C14H9Cl2NO/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(17)18/h1-7H,8H2 CH$LINK: CAS 15362-40-0 CH$LINK: INCHIKEY JCICIFOYVSPMHG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000211; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010827.txt b/BAFG/MSBNK-BAFG-CSL23111010827.txt index 82694c74698..cca0deceb07 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010827.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010827.txt @@ -15,6 +15,7 @@ CH$SMILES: C1C2=CC=CC=C2N(C1=O)C3=C(C=CC=C3Cl)Cl CH$IUPAC: InChI=1S/C14H9Cl2NO/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(17)18/h1-7H,8H2 CH$LINK: CAS 15362-40-0 CH$LINK: INCHIKEY JCICIFOYVSPMHG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000211; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010828.txt b/BAFG/MSBNK-BAFG-CSL23111010828.txt index cde9dd222bf..df192f616da 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010828.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010828.txt @@ -15,6 +15,7 @@ CH$SMILES: C1C2=CC=CC=C2N(C1=O)C3=C(C=CC=C3Cl)Cl CH$IUPAC: InChI=1S/C14H9Cl2NO/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(17)18/h1-7H,8H2 CH$LINK: CAS 15362-40-0 CH$LINK: INCHIKEY JCICIFOYVSPMHG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000211; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010829.txt b/BAFG/MSBNK-BAFG-CSL23111010829.txt index 5ce138952bf..a27076f44fa 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010829.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010829.txt @@ -15,6 +15,7 @@ CH$SMILES: C1C2=CC=CC=C2N(C1=O)C3=C(C=CC=C3Cl)Cl CH$IUPAC: InChI=1S/C14H9Cl2NO/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(17)18/h1-7H,8H2 CH$LINK: CAS 15362-40-0 CH$LINK: INCHIKEY JCICIFOYVSPMHG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000211; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010830.txt b/BAFG/MSBNK-BAFG-CSL23111010830.txt index a5ae8e134c0..9f8f7f3c822 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010830.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010830.txt @@ -15,6 +15,7 @@ CH$SMILES: C1C2=CC=CC=C2N(C1=O)C3=C(C=CC=C3Cl)Cl CH$IUPAC: InChI=1S/C14H9Cl2NO/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(17)18/h1-7H,8H2 CH$LINK: CAS 15362-40-0 CH$LINK: INCHIKEY JCICIFOYVSPMHG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000211; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010831.txt b/BAFG/MSBNK-BAFG-CSL23111010831.txt index 8c0dc52a99f..1b929ad2679 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010831.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010831.txt @@ -15,6 +15,7 @@ CH$SMILES: C1C2=CC=CC=C2N(C1=O)C3=C(C=CC=C3Cl)Cl CH$IUPAC: InChI=1S/C14H9Cl2NO/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(17)18/h1-7H,8H2 CH$LINK: CAS 15362-40-0 CH$LINK: INCHIKEY JCICIFOYVSPMHG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000211; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010832.txt b/BAFG/MSBNK-BAFG-CSL23111010832.txt index 7fbe208dbcc..e7bfbf5c377 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010832.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010832.txt @@ -15,6 +15,7 @@ CH$SMILES: C1C2=CC=CC=C2N(C1=O)C3=C(C=CC=C3Cl)Cl CH$IUPAC: InChI=1S/C14H9Cl2NO/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(17)18/h1-7H,8H2 CH$LINK: CAS 15362-40-0 CH$LINK: INCHIKEY JCICIFOYVSPMHG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000211; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010833.txt b/BAFG/MSBNK-BAFG-CSL23111010833.txt index 7f3e21f48f0..b31aa927e2c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010833.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010833.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)CP(=O)(CC2=CC=CC=C2)CC3=CC=CC=C3 CH$IUPAC: InChI=1S/C21H21OP/c22-23(16-19-10-4-1-5-11-19,17-20-12-6-2-7-13-20)18-21-14-8-3-9-15-21/h1-15H,16-18H2 CH$LINK: CAS 4538-55-0 CH$LINK: INCHIKEY RDLZJCXTAYHYHX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010834.txt b/BAFG/MSBNK-BAFG-CSL23111010834.txt index 898bb4f8a1e..6eb28c19bab 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010834.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010834.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)CP(=O)(CC2=CC=CC=C2)CC3=CC=CC=C3 CH$IUPAC: InChI=1S/C21H21OP/c22-23(16-19-10-4-1-5-11-19,17-20-12-6-2-7-13-20)18-21-14-8-3-9-15-21/h1-15H,16-18H2 CH$LINK: CAS 4538-55-0 CH$LINK: INCHIKEY RDLZJCXTAYHYHX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010835.txt b/BAFG/MSBNK-BAFG-CSL23111010835.txt index d422fc088a0..810a3dcf6da 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010835.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010835.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)CP(=O)(CC2=CC=CC=C2)CC3=CC=CC=C3 CH$IUPAC: InChI=1S/C21H21OP/c22-23(16-19-10-4-1-5-11-19,17-20-12-6-2-7-13-20)18-21-14-8-3-9-15-21/h1-15H,16-18H2 CH$LINK: CAS 4538-55-0 CH$LINK: INCHIKEY RDLZJCXTAYHYHX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010836.txt b/BAFG/MSBNK-BAFG-CSL23111010836.txt index bacec86f00b..1cc082be5c3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010836.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010836.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)CP(=O)(CC2=CC=CC=C2)CC3=CC=CC=C3 CH$IUPAC: InChI=1S/C21H21OP/c22-23(16-19-10-4-1-5-11-19,17-20-12-6-2-7-13-20)18-21-14-8-3-9-15-21/h1-15H,16-18H2 CH$LINK: CAS 4538-55-0 CH$LINK: INCHIKEY RDLZJCXTAYHYHX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010837.txt b/BAFG/MSBNK-BAFG-CSL23111010837.txt index ecb6220c3a6..105fece3898 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010837.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010837.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)CP(=O)(CC2=CC=CC=C2)CC3=CC=CC=C3 CH$IUPAC: InChI=1S/C21H21OP/c22-23(16-19-10-4-1-5-11-19,17-20-12-6-2-7-13-20)18-21-14-8-3-9-15-21/h1-15H,16-18H2 CH$LINK: CAS 4538-55-0 CH$LINK: INCHIKEY RDLZJCXTAYHYHX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010838.txt b/BAFG/MSBNK-BAFG-CSL23111010838.txt index a4f82242b35..4c1d94efbfe 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010838.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010838.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)CP(=O)(CC2=CC=CC=C2)CC3=CC=CC=C3 CH$IUPAC: InChI=1S/C21H21OP/c22-23(16-19-10-4-1-5-11-19,17-20-12-6-2-7-13-20)18-21-14-8-3-9-15-21/h1-15H,16-18H2 CH$LINK: CAS 4538-55-0 CH$LINK: INCHIKEY RDLZJCXTAYHYHX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010839.txt b/BAFG/MSBNK-BAFG-CSL23111010839.txt index 99ae687449d..6e07aa0d9fb 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010839.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010839.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)CP(=O)(CC2=CC=CC=C2)CC3=CC=CC=C3 CH$IUPAC: InChI=1S/C21H21OP/c22-23(16-19-10-4-1-5-11-19,17-20-12-6-2-7-13-20)18-21-14-8-3-9-15-21/h1-15H,16-18H2 CH$LINK: CAS 4538-55-0 CH$LINK: INCHIKEY RDLZJCXTAYHYHX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010840.txt b/BAFG/MSBNK-BAFG-CSL23111010840.txt index 48b445db961..e30a4cc47fe 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010840.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010840.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)CP(=O)(CC2=CC=CC=C2)CC3=CC=CC=C3 CH$IUPAC: InChI=1S/C21H21OP/c22-23(16-19-10-4-1-5-11-19,17-20-12-6-2-7-13-20)18-21-14-8-3-9-15-21/h1-15H,16-18H2 CH$LINK: CAS 4538-55-0 CH$LINK: INCHIKEY RDLZJCXTAYHYHX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010841.txt b/BAFG/MSBNK-BAFG-CSL23111010841.txt index 66eaea0cb58..c48d9816d29 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010841.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010841.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)CP(=O)(CC2=CC=CC=C2)CC3=CC=CC=C3 CH$IUPAC: InChI=1S/C21H21OP/c22-23(16-19-10-4-1-5-11-19,17-20-12-6-2-7-13-20)18-21-14-8-3-9-15-21/h1-15H,16-18H2 CH$LINK: CAS 4538-55-0 CH$LINK: INCHIKEY RDLZJCXTAYHYHX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010842.txt b/BAFG/MSBNK-BAFG-CSL23111010842.txt index 4369c84a5a0..d7fd959ccce 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010842.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010842.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)CP(=O)(CC2=CC=CC=C2)CC3=CC=CC=C3 CH$IUPAC: InChI=1S/C21H21OP/c22-23(16-19-10-4-1-5-11-19,17-20-12-6-2-7-13-20)18-21-14-8-3-9-15-21/h1-15H,16-18H2 CH$LINK: CAS 4538-55-0 CH$LINK: INCHIKEY RDLZJCXTAYHYHX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010843.txt b/BAFG/MSBNK-BAFG-CSL23111010843.txt index 19739977f47..77c488b7c66 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010843.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010843.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)CP(=O)(CC2=CC=CC=C2)CC3=CC=CC=C3 CH$IUPAC: InChI=1S/C21H21OP/c22-23(16-19-10-4-1-5-11-19,17-20-12-6-2-7-13-20)18-21-14-8-3-9-15-21/h1-15H,16-18H2 CH$LINK: CAS 4538-55-0 CH$LINK: INCHIKEY RDLZJCXTAYHYHX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010844.txt b/BAFG/MSBNK-BAFG-CSL23111010844.txt index 9380a2974db..136fc787610 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010844.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010844.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)CP(=O)(CC2=CC=CC=C2)CC3=CC=CC=C3 CH$IUPAC: InChI=1S/C21H21OP/c22-23(16-19-10-4-1-5-11-19,17-20-12-6-2-7-13-20)18-21-14-8-3-9-15-21/h1-15H,16-18H2 CH$LINK: CAS 4538-55-0 CH$LINK: INCHIKEY RDLZJCXTAYHYHX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010845.txt b/BAFG/MSBNK-BAFG-CSL23111010845.txt index 41ed5dcf899..cc5770ce158 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010845.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010845.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)CP(=O)(CC2=CC=CC=C2)CC3=CC=CC=C3 CH$IUPAC: InChI=1S/C21H21OP/c22-23(16-19-10-4-1-5-11-19,17-20-12-6-2-7-13-20)18-21-14-8-3-9-15-21/h1-15H,16-18H2 CH$LINK: CAS 4538-55-0 CH$LINK: INCHIKEY RDLZJCXTAYHYHX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010846.txt b/BAFG/MSBNK-BAFG-CSL23111010846.txt index 7ac2723a3ba..e857776fa70 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010846.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010846.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)CP(=O)(CC2=CC=CC=C2)CC3=CC=CC=C3 CH$IUPAC: InChI=1S/C21H21OP/c22-23(16-19-10-4-1-5-11-19,17-20-12-6-2-7-13-20)18-21-14-8-3-9-15-21/h1-15H,16-18H2 CH$LINK: CAS 4538-55-0 CH$LINK: INCHIKEY RDLZJCXTAYHYHX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010847.txt b/BAFG/MSBNK-BAFG-CSL23111010847.txt index 0e38c52ad35..f907ee9ce71 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010847.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010847.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)CP(=O)(CC2=CC=CC=C2)CC3=CC=CC=C3 CH$IUPAC: InChI=1S/C21H21OP/c22-23(16-19-10-4-1-5-11-19,17-20-12-6-2-7-13-20)18-21-14-8-3-9-15-21/h1-15H,16-18H2 CH$LINK: CAS 4538-55-0 CH$LINK: INCHIKEY RDLZJCXTAYHYHX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010848.txt b/BAFG/MSBNK-BAFG-CSL23111010848.txt index 23b0bb4bedc..33913b12fe9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010848.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010848.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)CP(=O)(CC2=CC=CC=C2)CC3=CC=CC=C3 CH$IUPAC: InChI=1S/C21H21OP/c22-23(16-19-10-4-1-5-11-19,17-20-12-6-2-7-13-20)18-21-14-8-3-9-15-21/h1-15H,16-18H2 CH$LINK: CAS 4538-55-0 CH$LINK: INCHIKEY RDLZJCXTAYHYHX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010849.txt b/BAFG/MSBNK-BAFG-CSL23111010849.txt index d31a72ded56..5557c51b8d1 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010849.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010849.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)C(=O)C1=CC(=CC=C1)CO CH$IUPAC: InChI=1S/C12H17NO2/c1-3-13(4-2)12(15)11-7-5-6-10(8-11)9-14/h5-8,14H,3-4,9H2,1-2H3 CH$LINK: CAS 72236-22-7 CH$LINK: INCHIKEY FRZJZRVZZNTMAW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010850.txt b/BAFG/MSBNK-BAFG-CSL23111010850.txt index 3edcfdf819e..3f77626f603 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010850.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010850.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)C(=O)C1=CC(=CC=C1)CO CH$IUPAC: InChI=1S/C12H17NO2/c1-3-13(4-2)12(15)11-7-5-6-10(8-11)9-14/h5-8,14H,3-4,9H2,1-2H3 CH$LINK: CAS 72236-22-7 CH$LINK: INCHIKEY FRZJZRVZZNTMAW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010851.txt b/BAFG/MSBNK-BAFG-CSL23111010851.txt index aee991a819a..af9509dc096 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010851.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010851.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)C(=O)C1=CC(=CC=C1)CO CH$IUPAC: InChI=1S/C12H17NO2/c1-3-13(4-2)12(15)11-7-5-6-10(8-11)9-14/h5-8,14H,3-4,9H2,1-2H3 CH$LINK: CAS 72236-22-7 CH$LINK: INCHIKEY FRZJZRVZZNTMAW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010852.txt b/BAFG/MSBNK-BAFG-CSL23111010852.txt index 716090681c5..f7f7e7e54f4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010852.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010852.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)C(=O)C1=CC(=CC=C1)CO CH$IUPAC: InChI=1S/C12H17NO2/c1-3-13(4-2)12(15)11-7-5-6-10(8-11)9-14/h5-8,14H,3-4,9H2,1-2H3 CH$LINK: CAS 72236-22-7 CH$LINK: INCHIKEY FRZJZRVZZNTMAW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010853.txt b/BAFG/MSBNK-BAFG-CSL23111010853.txt index 8b030d59633..0885c248577 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010853.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010853.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)C(=O)C1=CC(=CC=C1)CO CH$IUPAC: InChI=1S/C12H17NO2/c1-3-13(4-2)12(15)11-7-5-6-10(8-11)9-14/h5-8,14H,3-4,9H2,1-2H3 CH$LINK: CAS 72236-22-7 CH$LINK: INCHIKEY FRZJZRVZZNTMAW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010854.txt b/BAFG/MSBNK-BAFG-CSL23111010854.txt index 063c72c5a05..f4c9604b022 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010854.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010854.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)C(=O)C1=CC(=CC=C1)CO CH$IUPAC: InChI=1S/C12H17NO2/c1-3-13(4-2)12(15)11-7-5-6-10(8-11)9-14/h5-8,14H,3-4,9H2,1-2H3 CH$LINK: CAS 72236-22-7 CH$LINK: INCHIKEY FRZJZRVZZNTMAW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010855.txt b/BAFG/MSBNK-BAFG-CSL23111010855.txt index ac9416c935c..4b05bd0ee85 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010855.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010855.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)C(=O)C1=CC(=CC=C1)CO CH$IUPAC: InChI=1S/C12H17NO2/c1-3-13(4-2)12(15)11-7-5-6-10(8-11)9-14/h5-8,14H,3-4,9H2,1-2H3 CH$LINK: CAS 72236-22-7 CH$LINK: INCHIKEY FRZJZRVZZNTMAW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010856.txt b/BAFG/MSBNK-BAFG-CSL23111010856.txt index 7ca06e49a61..93156e6d83b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010856.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010856.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)C(=O)C1=CC(=CC=C1)CO CH$IUPAC: InChI=1S/C12H17NO2/c1-3-13(4-2)12(15)11-7-5-6-10(8-11)9-14/h5-8,14H,3-4,9H2,1-2H3 CH$LINK: CAS 72236-22-7 CH$LINK: INCHIKEY FRZJZRVZZNTMAW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010857.txt b/BAFG/MSBNK-BAFG-CSL23111010857.txt index 18b15cc6c83..e546ae35ef0 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010857.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010857.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)C(=O)C1=CC(=CC=C1)CO CH$IUPAC: InChI=1S/C12H17NO2/c1-3-13(4-2)12(15)11-7-5-6-10(8-11)9-14/h5-8,14H,3-4,9H2,1-2H3 CH$LINK: CAS 72236-22-7 CH$LINK: INCHIKEY FRZJZRVZZNTMAW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010858.txt b/BAFG/MSBNK-BAFG-CSL23111010858.txt index 84dd65b6eb2..e5a86d1671c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010858.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010858.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)C(=O)C1=CC(=CC=C1)CO CH$IUPAC: InChI=1S/C12H17NO2/c1-3-13(4-2)12(15)11-7-5-6-10(8-11)9-14/h5-8,14H,3-4,9H2,1-2H3 CH$LINK: CAS 72236-22-7 CH$LINK: INCHIKEY FRZJZRVZZNTMAW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010859.txt b/BAFG/MSBNK-BAFG-CSL23111010859.txt index eb2723bf8c5..fbc9034c74f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010859.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010859.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)C(=O)C1=CC(=CC=C1)CO CH$IUPAC: InChI=1S/C12H17NO2/c1-3-13(4-2)12(15)11-7-5-6-10(8-11)9-14/h5-8,14H,3-4,9H2,1-2H3 CH$LINK: CAS 72236-22-7 CH$LINK: INCHIKEY FRZJZRVZZNTMAW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010860.txt b/BAFG/MSBNK-BAFG-CSL23111010860.txt index 8c314f5d1de..861d1571953 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010860.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010860.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)C(=O)C1=CC(=CC=C1)CO CH$IUPAC: InChI=1S/C12H17NO2/c1-3-13(4-2)12(15)11-7-5-6-10(8-11)9-14/h5-8,14H,3-4,9H2,1-2H3 CH$LINK: CAS 72236-22-7 CH$LINK: INCHIKEY FRZJZRVZZNTMAW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010861.txt b/BAFG/MSBNK-BAFG-CSL23111010861.txt index 6fb198b89c7..8eb5ba02312 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010861.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010861.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)C(=O)C1=CC(=CC=C1)CO CH$IUPAC: InChI=1S/C12H17NO2/c1-3-13(4-2)12(15)11-7-5-6-10(8-11)9-14/h5-8,14H,3-4,9H2,1-2H3 CH$LINK: CAS 72236-22-7 CH$LINK: INCHIKEY FRZJZRVZZNTMAW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010862.txt b/BAFG/MSBNK-BAFG-CSL23111010862.txt index da9a89d3624..d51be474a1d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010862.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010862.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)C(=O)C1=CC(=CC=C1)CO CH$IUPAC: InChI=1S/C12H17NO2/c1-3-13(4-2)12(15)11-7-5-6-10(8-11)9-14/h5-8,14H,3-4,9H2,1-2H3 CH$LINK: CAS 72236-22-7 CH$LINK: INCHIKEY FRZJZRVZZNTMAW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010863.txt b/BAFG/MSBNK-BAFG-CSL23111010863.txt index ad285204f44..da8704c9901 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010863.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010863.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)C(=O)C1=CC(=CC=C1)CO CH$IUPAC: InChI=1S/C12H17NO2/c1-3-13(4-2)12(15)11-7-5-6-10(8-11)9-14/h5-8,14H,3-4,9H2,1-2H3 CH$LINK: CAS 72236-22-7 CH$LINK: INCHIKEY FRZJZRVZZNTMAW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010864.txt b/BAFG/MSBNK-BAFG-CSL23111010864.txt index d9edeb13de5..d4172c6166b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010864.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010864.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)C(=O)C1=CC(=CC=C1)CO CH$IUPAC: InChI=1S/C12H17NO2/c1-3-13(4-2)12(15)11-7-5-6-10(8-11)9-14/h5-8,14H,3-4,9H2,1-2H3 CH$LINK: CAS 72236-22-7 CH$LINK: INCHIKEY FRZJZRVZZNTMAW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010865.txt b/BAFG/MSBNK-BAFG-CSL23111010865.txt index 4c0d6d4ecd7..7cbf162cf32 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010865.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010865.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)CO)O)C)O)Cl)C CH$IUPAC: InChI=1S/C22H29ClO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3 CH$LINK: CAS 4419-39-0 CH$LINK: INCHIKEY NBMKJKDGKREAPL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001295; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Hydroxysteroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010866.txt b/BAFG/MSBNK-BAFG-CSL23111010866.txt index 53a3bdd15f4..e152cf69a88 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010866.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010866.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)CO)O)C)O)Cl)C CH$IUPAC: InChI=1S/C22H29ClO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3 CH$LINK: CAS 4419-39-0 CH$LINK: INCHIKEY NBMKJKDGKREAPL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001295; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Hydroxysteroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010867.txt b/BAFG/MSBNK-BAFG-CSL23111010867.txt index 167c14d4c96..417614fff69 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010867.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010867.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)CO)O)C)O)Cl)C CH$IUPAC: InChI=1S/C22H29ClO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3 CH$LINK: CAS 4419-39-0 CH$LINK: INCHIKEY NBMKJKDGKREAPL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001295; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Hydroxysteroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010868.txt b/BAFG/MSBNK-BAFG-CSL23111010868.txt index 1e693960309..34510cfae49 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010868.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010868.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)CO)O)C)O)Cl)C CH$IUPAC: InChI=1S/C22H29ClO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3 CH$LINK: CAS 4419-39-0 CH$LINK: INCHIKEY NBMKJKDGKREAPL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001295; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Hydroxysteroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010869.txt b/BAFG/MSBNK-BAFG-CSL23111010869.txt index 9ba5ea5c959..5d677d26767 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010869.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010869.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)CO)O)C)O)Cl)C CH$IUPAC: InChI=1S/C22H29ClO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3 CH$LINK: CAS 4419-39-0 CH$LINK: INCHIKEY NBMKJKDGKREAPL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001295; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Hydroxysteroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010870.txt b/BAFG/MSBNK-BAFG-CSL23111010870.txt index 402b6c70c6d..ba075e77de3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010870.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010870.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)CO)O)C)O)Cl)C CH$IUPAC: InChI=1S/C22H29ClO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3 CH$LINK: CAS 4419-39-0 CH$LINK: INCHIKEY NBMKJKDGKREAPL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001295; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Hydroxysteroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010871.txt b/BAFG/MSBNK-BAFG-CSL23111010871.txt index 24036fe6a2c..6fef5a2c484 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010871.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010871.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)CO)O)C)O)Cl)C CH$IUPAC: InChI=1S/C22H29ClO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3 CH$LINK: CAS 4419-39-0 CH$LINK: INCHIKEY NBMKJKDGKREAPL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001295; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Hydroxysteroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010872.txt b/BAFG/MSBNK-BAFG-CSL23111010872.txt index 50f7616a300..4ecdbc72dc8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010872.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010872.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)CO)O)C)O)Cl)C CH$IUPAC: InChI=1S/C22H29ClO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3 CH$LINK: CAS 4419-39-0 CH$LINK: INCHIKEY NBMKJKDGKREAPL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001295; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Hydroxysteroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010873.txt b/BAFG/MSBNK-BAFG-CSL23111010873.txt index c40a0c579b7..7ed6c3f0e56 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010873.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010873.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)CO)O)C)O)Cl)C CH$IUPAC: InChI=1S/C22H29ClO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3 CH$LINK: CAS 4419-39-0 CH$LINK: INCHIKEY NBMKJKDGKREAPL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001295; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Hydroxysteroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010874.txt b/BAFG/MSBNK-BAFG-CSL23111010874.txt index 08ab1627ae9..7a7304bf398 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010874.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010874.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)CO)O)C)O)Cl)C CH$IUPAC: InChI=1S/C22H29ClO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3 CH$LINK: CAS 4419-39-0 CH$LINK: INCHIKEY NBMKJKDGKREAPL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001295; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Hydroxysteroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010875.txt b/BAFG/MSBNK-BAFG-CSL23111010875.txt index 3cd9617392c..fbfc9f47f8f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010875.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010875.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)CO)O)C)O)Cl)C CH$IUPAC: InChI=1S/C22H29ClO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3 CH$LINK: CAS 4419-39-0 CH$LINK: INCHIKEY NBMKJKDGKREAPL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001295; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Hydroxysteroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010876.txt b/BAFG/MSBNK-BAFG-CSL23111010876.txt index 19d8033c3a9..a5942fe705f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010876.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010876.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)CO)O)C)O)Cl)C CH$IUPAC: InChI=1S/C22H29ClO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3 CH$LINK: CAS 4419-39-0 CH$LINK: INCHIKEY NBMKJKDGKREAPL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001295; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Hydroxysteroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010877.txt b/BAFG/MSBNK-BAFG-CSL23111010877.txt index 8209bb8fa0f..4643b07ef23 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010877.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010877.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)CO)O)C)O)Cl)C CH$IUPAC: InChI=1S/C22H29ClO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3 CH$LINK: CAS 4419-39-0 CH$LINK: INCHIKEY NBMKJKDGKREAPL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001295; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Hydroxysteroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010878.txt b/BAFG/MSBNK-BAFG-CSL23111010878.txt index 597f9790a54..4f5703478d3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010878.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010878.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)CO)O)C)O)Cl)C CH$IUPAC: InChI=1S/C22H29ClO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3 CH$LINK: CAS 4419-39-0 CH$LINK: INCHIKEY NBMKJKDGKREAPL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001295; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Hydroxysteroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010879.txt b/BAFG/MSBNK-BAFG-CSL23111010879.txt index e9d7dee6ab3..f661f660c14 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010879.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010879.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)CO)O)C)O)Cl)C CH$IUPAC: InChI=1S/C22H29ClO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3 CH$LINK: CAS 4419-39-0 CH$LINK: INCHIKEY NBMKJKDGKREAPL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001295; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Hydroxysteroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010880.txt b/BAFG/MSBNK-BAFG-CSL23111010880.txt index 5ffa1e8976c..ff2d9d779ac 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010880.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010880.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)CO)O)C)O)Cl)C CH$IUPAC: InChI=1S/C22H29ClO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3 CH$LINK: CAS 4419-39-0 CH$LINK: INCHIKEY NBMKJKDGKREAPL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001295; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Hydroxysteroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010881.txt b/BAFG/MSBNK-BAFG-CSL23111010881.txt index 8f2569bfa74..5a7d8e10f04 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010881.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010881.txt @@ -14,6 +14,7 @@ CH$SMILES: COC(=O)NC1=CC=CC(=C1C)N CH$IUPAC: InChI=1S/C9H12N2O2/c1-6-7(10)4-3-5-8(6)11-9(12)13-2/h3-5H,10H2,1-2H3,(H,11,12) CH$LINK: CAS 157563-54-7 CH$LINK: INCHIKEY VYRAHTPNSYEFTK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004714; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010882.txt b/BAFG/MSBNK-BAFG-CSL23111010882.txt index a0f417b689e..3e365257dbc 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010882.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010882.txt @@ -14,6 +14,7 @@ CH$SMILES: COC(=O)NC1=CC=CC(=C1C)N CH$IUPAC: InChI=1S/C9H12N2O2/c1-6-7(10)4-3-5-8(6)11-9(12)13-2/h3-5H,10H2,1-2H3,(H,11,12) CH$LINK: CAS 157563-54-7 CH$LINK: INCHIKEY VYRAHTPNSYEFTK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004714; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010883.txt b/BAFG/MSBNK-BAFG-CSL23111010883.txt index 4bca8906894..04979fafea1 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010883.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010883.txt @@ -14,6 +14,7 @@ CH$SMILES: COC(=O)NC1=CC=CC(=C1C)N CH$IUPAC: InChI=1S/C9H12N2O2/c1-6-7(10)4-3-5-8(6)11-9(12)13-2/h3-5H,10H2,1-2H3,(H,11,12) CH$LINK: CAS 157563-54-7 CH$LINK: INCHIKEY VYRAHTPNSYEFTK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004714; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010884.txt b/BAFG/MSBNK-BAFG-CSL23111010884.txt index 56e1aac2d27..3b198fb462f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010884.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010884.txt @@ -14,6 +14,7 @@ CH$SMILES: COC(=O)NC1=CC=CC(=C1C)N CH$IUPAC: InChI=1S/C9H12N2O2/c1-6-7(10)4-3-5-8(6)11-9(12)13-2/h3-5H,10H2,1-2H3,(H,11,12) CH$LINK: CAS 157563-54-7 CH$LINK: INCHIKEY VYRAHTPNSYEFTK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004714; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010885.txt b/BAFG/MSBNK-BAFG-CSL23111010885.txt index 24b09ef14a3..f0ca28846ab 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010885.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010885.txt @@ -14,6 +14,7 @@ CH$SMILES: COC(=O)NC1=CC=CC(=C1C)N CH$IUPAC: InChI=1S/C9H12N2O2/c1-6-7(10)4-3-5-8(6)11-9(12)13-2/h3-5H,10H2,1-2H3,(H,11,12) CH$LINK: CAS 157563-54-7 CH$LINK: INCHIKEY VYRAHTPNSYEFTK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004714; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010886.txt b/BAFG/MSBNK-BAFG-CSL23111010886.txt index 1ef8dead58a..44d0f17aa15 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010886.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010886.txt @@ -14,6 +14,7 @@ CH$SMILES: COC(=O)NC1=CC=CC(=C1C)N CH$IUPAC: InChI=1S/C9H12N2O2/c1-6-7(10)4-3-5-8(6)11-9(12)13-2/h3-5H,10H2,1-2H3,(H,11,12) CH$LINK: CAS 157563-54-7 CH$LINK: INCHIKEY VYRAHTPNSYEFTK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004714; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010887.txt b/BAFG/MSBNK-BAFG-CSL23111010887.txt index e08ed9cd6cc..594726b5793 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010887.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010887.txt @@ -14,6 +14,7 @@ CH$SMILES: COC(=O)NC1=CC=CC(=C1C)N CH$IUPAC: InChI=1S/C9H12N2O2/c1-6-7(10)4-3-5-8(6)11-9(12)13-2/h3-5H,10H2,1-2H3,(H,11,12) CH$LINK: CAS 157563-54-7 CH$LINK: INCHIKEY VYRAHTPNSYEFTK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004714; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010888.txt b/BAFG/MSBNK-BAFG-CSL23111010888.txt index 95252432f6f..7f062c16bff 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010888.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010888.txt @@ -14,6 +14,7 @@ CH$SMILES: COC(=O)NC1=CC=CC(=C1C)N CH$IUPAC: InChI=1S/C9H12N2O2/c1-6-7(10)4-3-5-8(6)11-9(12)13-2/h3-5H,10H2,1-2H3,(H,11,12) CH$LINK: CAS 157563-54-7 CH$LINK: INCHIKEY VYRAHTPNSYEFTK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004714; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010889.txt b/BAFG/MSBNK-BAFG-CSL23111010889.txt index bc2fbfe7bdb..75294e73cbb 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010889.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010889.txt @@ -14,6 +14,7 @@ CH$SMILES: COC(=O)NC1=CC=CC(=C1C)N CH$IUPAC: InChI=1S/C9H12N2O2/c1-6-7(10)4-3-5-8(6)11-9(12)13-2/h3-5H,10H2,1-2H3,(H,11,12) CH$LINK: CAS 157563-54-7 CH$LINK: INCHIKEY VYRAHTPNSYEFTK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004714; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010890.txt b/BAFG/MSBNK-BAFG-CSL23111010890.txt index 56dc1143079..4f8122f481e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010890.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010890.txt @@ -14,6 +14,7 @@ CH$SMILES: COC(=O)NC1=CC=CC(=C1C)N CH$IUPAC: InChI=1S/C9H12N2O2/c1-6-7(10)4-3-5-8(6)11-9(12)13-2/h3-5H,10H2,1-2H3,(H,11,12) CH$LINK: CAS 157563-54-7 CH$LINK: INCHIKEY VYRAHTPNSYEFTK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004714; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010891.txt b/BAFG/MSBNK-BAFG-CSL23111010891.txt index 8ebb5848cd1..163d3e76ed7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010891.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010891.txt @@ -14,6 +14,7 @@ CH$SMILES: COC(=O)NC1=CC=CC(=C1C)N CH$IUPAC: InChI=1S/C9H12N2O2/c1-6-7(10)4-3-5-8(6)11-9(12)13-2/h3-5H,10H2,1-2H3,(H,11,12) CH$LINK: CAS 157563-54-7 CH$LINK: INCHIKEY VYRAHTPNSYEFTK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004714; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010892.txt b/BAFG/MSBNK-BAFG-CSL23111010892.txt index 358d2909ff6..39aaf6409a3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010892.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010892.txt @@ -14,6 +14,7 @@ CH$SMILES: COC(=O)NC1=CC=CC(=C1C)N CH$IUPAC: InChI=1S/C9H12N2O2/c1-6-7(10)4-3-5-8(6)11-9(12)13-2/h3-5H,10H2,1-2H3,(H,11,12) CH$LINK: CAS 157563-54-7 CH$LINK: INCHIKEY VYRAHTPNSYEFTK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004714; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010893.txt b/BAFG/MSBNK-BAFG-CSL23111010893.txt index 55e1d162653..8591113a4d1 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010893.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010893.txt @@ -14,6 +14,7 @@ CH$SMILES: COC(=O)NC1=CC=CC(=C1C)N CH$IUPAC: InChI=1S/C9H12N2O2/c1-6-7(10)4-3-5-8(6)11-9(12)13-2/h3-5H,10H2,1-2H3,(H,11,12) CH$LINK: CAS 157563-54-7 CH$LINK: INCHIKEY VYRAHTPNSYEFTK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004714; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010894.txt b/BAFG/MSBNK-BAFG-CSL23111010894.txt index eeda8ef8929..f73a4ac719f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010894.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010894.txt @@ -14,6 +14,7 @@ CH$SMILES: COC(=O)NC1=CC=CC(=C1C)N CH$IUPAC: InChI=1S/C9H12N2O2/c1-6-7(10)4-3-5-8(6)11-9(12)13-2/h3-5H,10H2,1-2H3,(H,11,12) CH$LINK: CAS 157563-54-7 CH$LINK: INCHIKEY VYRAHTPNSYEFTK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004714; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010895.txt b/BAFG/MSBNK-BAFG-CSL23111010895.txt index 6e6e1ba4ac2..7a91b5e084f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010895.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010895.txt @@ -14,6 +14,7 @@ CH$SMILES: COC(=O)NC1=CC=CC(=C1C)N CH$IUPAC: InChI=1S/C9H12N2O2/c1-6-7(10)4-3-5-8(6)11-9(12)13-2/h3-5H,10H2,1-2H3,(H,11,12) CH$LINK: CAS 157563-54-7 CH$LINK: INCHIKEY VYRAHTPNSYEFTK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004714; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010896.txt b/BAFG/MSBNK-BAFG-CSL23111010896.txt index 7f5010c6c24..44667f14406 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010896.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010896.txt @@ -14,6 +14,7 @@ CH$SMILES: COC(=O)NC1=CC=CC(=C1C)N CH$IUPAC: InChI=1S/C9H12N2O2/c1-6-7(10)4-3-5-8(6)11-9(12)13-2/h3-5H,10H2,1-2H3,(H,11,12) CH$LINK: CAS 157563-54-7 CH$LINK: INCHIKEY VYRAHTPNSYEFTK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004714; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010897.txt b/BAFG/MSBNK-BAFG-CSL23111010897.txt index 24348e5e1fa..fbbdd65cdb8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010897.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010897.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC=CC(=C1)C(=O)O CH$IUPAC: InChI=1S/C8H8O2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3,(H,9,10) CH$LINK: CAS 99-04-7 CH$LINK: INCHIKEY GPSDUZXPYCFOSQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010898.txt b/BAFG/MSBNK-BAFG-CSL23111010898.txt index b135390b392..806cdc779e3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010898.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010898.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CN(CCN1CCCCOC2=CC3=C(C=C2)C=CC(=O)N3)C4=C(C(=CC=C4)Cl)Cl CH$IUPAC: InChI=1S/C23H25Cl2N3O2/c24-19-4-3-5-21(23(19)25)28-13-11-27(12-14-28)10-1-2-15-30-18-8-6-17-7-9-22(29)26-20(17)16-18/h3-9,16H,1-2,10-15H2,(H,26,29) CH$LINK: CAS 129722-25-4 CH$LINK: INCHIKEY CDONPRYEWWPREK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000189; Organic compounds; Organoheterocyclic compounds; Diazinanes; Piperazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010899.txt b/BAFG/MSBNK-BAFG-CSL23111010899.txt index 3571ef0500d..98074eb898c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010899.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010899.txt @@ -15,6 +15,7 @@ CH$SMILES: C(=O)(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)O CH$IUPAC: InChI=1S/C5HF9O2/c6-2(7,1(15)16)3(8,9)4(10,11)5(12,13)14/h(H,15,16) CH$LINK: CAS 2706-90-3 CH$LINK: INCHIKEY CXZGQIAOTKWCDB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001027; Organic compounds; Organohalogen compounds; Alkyl halides; Alkyl fluorides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010900.txt b/BAFG/MSBNK-BAFG-CSL23111010900.txt index 1f486578fc6..5ce12465829 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010900.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010900.txt @@ -15,6 +15,7 @@ CH$SMILES: c1ccc2c(c1)nnn2O CH$IUPAC: InChI=1S/C6H5N3O/c10-9-6-4-2-1-3-5(6)7-8-9/h1-4,10H CH$LINK: CAS 2592-95-2 CH$LINK: INCHIKEY ASOKPJOREAFHNY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000315; Organic compounds; Organoheterocyclic compounds; Benzotriazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010901.txt b/BAFG/MSBNK-BAFG-CSL23111010901.txt index 1b30a36e854..fc08645de11 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010901.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010901.txt @@ -15,6 +15,7 @@ CH$SMILES: c1ccc2c(c1)nnn2O CH$IUPAC: InChI=1S/C6H5N3O/c10-9-6-4-2-1-3-5(6)7-8-9/h1-4,10H CH$LINK: CAS 2592-95-2 CH$LINK: INCHIKEY ASOKPJOREAFHNY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000315; Organic compounds; Organoheterocyclic compounds; Benzotriazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010902.txt b/BAFG/MSBNK-BAFG-CSL23111010902.txt index 33ac06067f9..5b15a2773e8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010902.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010902.txt @@ -15,6 +15,7 @@ CH$SMILES: c1ccc2c(c1)nnn2O CH$IUPAC: InChI=1S/C6H5N3O/c10-9-6-4-2-1-3-5(6)7-8-9/h1-4,10H CH$LINK: CAS 2592-95-2 CH$LINK: INCHIKEY ASOKPJOREAFHNY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000315; Organic compounds; Organoheterocyclic compounds; Benzotriazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010903.txt b/BAFG/MSBNK-BAFG-CSL23111010903.txt index d7361260c7c..3df7e1264a8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010903.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010903.txt @@ -15,6 +15,7 @@ CH$SMILES: c1ccc2c(c1)nnn2O CH$IUPAC: InChI=1S/C6H5N3O/c10-9-6-4-2-1-3-5(6)7-8-9/h1-4,10H CH$LINK: CAS 2592-95-2 CH$LINK: INCHIKEY ASOKPJOREAFHNY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000315; Organic compounds; Organoheterocyclic compounds; Benzotriazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010904.txt b/BAFG/MSBNK-BAFG-CSL23111010904.txt index f7ae8a61a12..d4f125b5760 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010904.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010904.txt @@ -15,6 +15,7 @@ CH$SMILES: c1ccc2c(c1)nnn2O CH$IUPAC: InChI=1S/C6H5N3O/c10-9-6-4-2-1-3-5(6)7-8-9/h1-4,10H CH$LINK: CAS 2592-95-2 CH$LINK: INCHIKEY ASOKPJOREAFHNY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000315; Organic compounds; Organoheterocyclic compounds; Benzotriazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010905.txt b/BAFG/MSBNK-BAFG-CSL23111010905.txt index 57e5c1ec713..6050a650b00 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010905.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010905.txt @@ -15,6 +15,7 @@ CH$SMILES: c1ccc2c(c1)nnn2O CH$IUPAC: InChI=1S/C6H5N3O/c10-9-6-4-2-1-3-5(6)7-8-9/h1-4,10H CH$LINK: CAS 2592-95-2 CH$LINK: INCHIKEY ASOKPJOREAFHNY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000315; Organic compounds; Organoheterocyclic compounds; Benzotriazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010906.txt b/BAFG/MSBNK-BAFG-CSL23111010906.txt index d559149d54b..83dd937ebf3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010906.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010906.txt @@ -15,6 +15,7 @@ CH$SMILES: c1ccc2c(c1)nnn2O CH$IUPAC: InChI=1S/C6H5N3O/c10-9-6-4-2-1-3-5(6)7-8-9/h1-4,10H CH$LINK: CAS 2592-95-2 CH$LINK: INCHIKEY ASOKPJOREAFHNY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000315; Organic compounds; Organoheterocyclic compounds; Benzotriazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010907.txt b/BAFG/MSBNK-BAFG-CSL23111010907.txt index 3d92fbe639f..e7a8b482a09 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010907.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010907.txt @@ -15,6 +15,7 @@ CH$SMILES: c1ccc2c(c1)nnn2O CH$IUPAC: InChI=1S/C6H5N3O/c10-9-6-4-2-1-3-5(6)7-8-9/h1-4,10H CH$LINK: CAS 2592-95-2 CH$LINK: INCHIKEY ASOKPJOREAFHNY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000315; Organic compounds; Organoheterocyclic compounds; Benzotriazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010908.txt b/BAFG/MSBNK-BAFG-CSL23111010908.txt index e83f45b6dd3..7d3f7756ce9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010908.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010908.txt @@ -15,6 +15,7 @@ CH$SMILES: c1ccc2c(c1)nnn2O CH$IUPAC: InChI=1S/C6H5N3O/c10-9-6-4-2-1-3-5(6)7-8-9/h1-4,10H CH$LINK: CAS 2592-95-2 CH$LINK: INCHIKEY ASOKPJOREAFHNY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000315; Organic compounds; Organoheterocyclic compounds; Benzotriazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010909.txt b/BAFG/MSBNK-BAFG-CSL23111010909.txt index 5874f560407..69d3312e69b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010909.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010909.txt @@ -15,6 +15,7 @@ CH$SMILES: c1ccc2c(c1)nnn2O CH$IUPAC: InChI=1S/C6H5N3O/c10-9-6-4-2-1-3-5(6)7-8-9/h1-4,10H CH$LINK: CAS 2592-95-2 CH$LINK: INCHIKEY ASOKPJOREAFHNY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000315; Organic compounds; Organoheterocyclic compounds; Benzotriazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010910.txt b/BAFG/MSBNK-BAFG-CSL23111010910.txt index 8b7aaabd15f..cad62c459b9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010910.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010910.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)P(=O)(O)O CH$IUPAC: InChI=1S/C6H7O3P/c7-10(8,9)6-4-2-1-3-5-6/h1-5H,(H2,7,8,9) CH$LINK: CAS 1571-33-1 CH$LINK: INCHIKEY QLZHNIAADXEJJP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010911.txt b/BAFG/MSBNK-BAFG-CSL23111010911.txt index 4ebe4052a1b..77cc4d1d8ff 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010911.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010911.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)P(=O)(O)O CH$IUPAC: InChI=1S/C6H7O3P/c7-10(8,9)6-4-2-1-3-5-6/h1-5H,(H2,7,8,9) CH$LINK: CAS 1571-33-1 CH$LINK: INCHIKEY QLZHNIAADXEJJP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010912.txt b/BAFG/MSBNK-BAFG-CSL23111010912.txt index a2503121c37..71e0b41403b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010912.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010912.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)P(=O)(O)O CH$IUPAC: InChI=1S/C6H7O3P/c7-10(8,9)6-4-2-1-3-5-6/h1-5H,(H2,7,8,9) CH$LINK: CAS 1571-33-1 CH$LINK: INCHIKEY QLZHNIAADXEJJP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010913.txt b/BAFG/MSBNK-BAFG-CSL23111010913.txt index ab4ebd52053..4a32b7751de 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010913.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010913.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)P(=O)(O)O CH$IUPAC: InChI=1S/C6H7O3P/c7-10(8,9)6-4-2-1-3-5-6/h1-5H,(H2,7,8,9) CH$LINK: CAS 1571-33-1 CH$LINK: INCHIKEY QLZHNIAADXEJJP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010914.txt b/BAFG/MSBNK-BAFG-CSL23111010914.txt index f7636aee7c3..36340de7a59 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010914.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010914.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)P(=O)(O)O CH$IUPAC: InChI=1S/C6H7O3P/c7-10(8,9)6-4-2-1-3-5-6/h1-5H,(H2,7,8,9) CH$LINK: CAS 1571-33-1 CH$LINK: INCHIKEY QLZHNIAADXEJJP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010915.txt b/BAFG/MSBNK-BAFG-CSL23111010915.txt index dd76b0d88d8..b2e011bf55c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010915.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010915.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)P(=O)(O)O CH$IUPAC: InChI=1S/C6H7O3P/c7-10(8,9)6-4-2-1-3-5-6/h1-5H,(H2,7,8,9) CH$LINK: CAS 1571-33-1 CH$LINK: INCHIKEY QLZHNIAADXEJJP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010916.txt b/BAFG/MSBNK-BAFG-CSL23111010916.txt index 55149db729b..26dedea0587 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010916.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010916.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)P(=O)(O)O CH$IUPAC: InChI=1S/C6H7O3P/c7-10(8,9)6-4-2-1-3-5-6/h1-5H,(H2,7,8,9) CH$LINK: CAS 1571-33-1 CH$LINK: INCHIKEY QLZHNIAADXEJJP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010917.txt b/BAFG/MSBNK-BAFG-CSL23111010917.txt index fc85dda4d8f..641dc2da51a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010917.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010917.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)P(=O)(O)O CH$IUPAC: InChI=1S/C6H7O3P/c7-10(8,9)6-4-2-1-3-5-6/h1-5H,(H2,7,8,9) CH$LINK: CAS 1571-33-1 CH$LINK: INCHIKEY QLZHNIAADXEJJP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010918.txt b/BAFG/MSBNK-BAFG-CSL23111010918.txt index 43f81e29b21..db4d2d8e9c7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010918.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010918.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)P(=O)(O)O CH$IUPAC: InChI=1S/C6H7O3P/c7-10(8,9)6-4-2-1-3-5-6/h1-5H,(H2,7,8,9) CH$LINK: CAS 1571-33-1 CH$LINK: INCHIKEY QLZHNIAADXEJJP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010919.txt b/BAFG/MSBNK-BAFG-CSL23111010919.txt index c6238999c05..0086177dd69 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010919.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010919.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)P(=O)(O)O CH$IUPAC: InChI=1S/C6H7O3P/c7-10(8,9)6-4-2-1-3-5-6/h1-5H,(H2,7,8,9) CH$LINK: CAS 1571-33-1 CH$LINK: INCHIKEY QLZHNIAADXEJJP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010920.txt b/BAFG/MSBNK-BAFG-CSL23111010920.txt index 2fcf16d2a12..6ed23337899 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010920.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010920.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)P(=O)(O)O CH$IUPAC: InChI=1S/C6H7O3P/c7-10(8,9)6-4-2-1-3-5-6/h1-5H,(H2,7,8,9) CH$LINK: CAS 1571-33-1 CH$LINK: INCHIKEY QLZHNIAADXEJJP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010921.txt b/BAFG/MSBNK-BAFG-CSL23111010921.txt index 269db049a2c..854d5cef583 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010921.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010921.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)P(=O)(O)O CH$IUPAC: InChI=1S/C6H7O3P/c7-10(8,9)6-4-2-1-3-5-6/h1-5H,(H2,7,8,9) CH$LINK: CAS 1571-33-1 CH$LINK: INCHIKEY QLZHNIAADXEJJP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010922.txt b/BAFG/MSBNK-BAFG-CSL23111010922.txt index ecaeeaef214..0bb6359ec43 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010922.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010922.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)P(=O)(O)O CH$IUPAC: InChI=1S/C6H7O3P/c7-10(8,9)6-4-2-1-3-5-6/h1-5H,(H2,7,8,9) CH$LINK: CAS 1571-33-1 CH$LINK: INCHIKEY QLZHNIAADXEJJP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010923.txt b/BAFG/MSBNK-BAFG-CSL23111010923.txt index 0d3bdbff6e2..27d00758735 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010923.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010923.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)P(=O)(O)O CH$IUPAC: InChI=1S/C6H7O3P/c7-10(8,9)6-4-2-1-3-5-6/h1-5H,(H2,7,8,9) CH$LINK: CAS 1571-33-1 CH$LINK: INCHIKEY QLZHNIAADXEJJP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010924.txt b/BAFG/MSBNK-BAFG-CSL23111010924.txt index 2c249f6b9a8..5e1579fdeb9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010924.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010924.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)P(=O)(O)O CH$IUPAC: InChI=1S/C6H7O3P/c7-10(8,9)6-4-2-1-3-5-6/h1-5H,(H2,7,8,9) CH$LINK: CAS 1571-33-1 CH$LINK: INCHIKEY QLZHNIAADXEJJP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010925.txt b/BAFG/MSBNK-BAFG-CSL23111010925.txt index 9e71319aaa3..b4e9c6cd490 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010925.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010925.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)P(=O)(O)O CH$IUPAC: InChI=1S/C6H7O3P/c7-10(8,9)6-4-2-1-3-5-6/h1-5H,(H2,7,8,9) CH$LINK: CAS 1571-33-1 CH$LINK: INCHIKEY QLZHNIAADXEJJP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010926.txt b/BAFG/MSBNK-BAFG-CSL23111010926.txt index 8649c48f469..65cb58c143e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010926.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010926.txt @@ -14,6 +14,7 @@ CH$SMILES: CCOC(=O)C1=CC(=C(C=C1)O)[N+](=O)[O-] CH$IUPAC: InChI=1S/C9H9NO5/c1-2-15-9(12)6-3-4-8(11)7(5-6)10(13)14/h3-5,11H,2H2,1H3 CH$LINK: CAS 19013-10-6 CH$LINK: INCHIKEY FBHJNBWUGONVNS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010927.txt b/BAFG/MSBNK-BAFG-CSL23111010927.txt index cdcf98df81e..69a8314298f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010927.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010927.txt @@ -14,6 +14,7 @@ CH$SMILES: CCOC(=O)C1=CC(=C(C=C1)O)[N+](=O)[O-] CH$IUPAC: InChI=1S/C9H9NO5/c1-2-15-9(12)6-3-4-8(11)7(5-6)10(13)14/h3-5,11H,2H2,1H3 CH$LINK: CAS 19013-10-6 CH$LINK: INCHIKEY FBHJNBWUGONVNS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010928.txt b/BAFG/MSBNK-BAFG-CSL23111010928.txt index 0c9c5e9118b..7e877eaf231 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010928.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010928.txt @@ -14,6 +14,7 @@ CH$SMILES: CCOC(=O)C1=CC(=C(C=C1)O)[N+](=O)[O-] CH$IUPAC: InChI=1S/C9H9NO5/c1-2-15-9(12)6-3-4-8(11)7(5-6)10(13)14/h3-5,11H,2H2,1H3 CH$LINK: CAS 19013-10-6 CH$LINK: INCHIKEY FBHJNBWUGONVNS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010929.txt b/BAFG/MSBNK-BAFG-CSL23111010929.txt index a7ec0ab6c7b..9ebf3f0971f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010929.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010929.txt @@ -14,6 +14,7 @@ CH$SMILES: CCOC(=O)C1=CC(=C(C=C1)O)[N+](=O)[O-] CH$IUPAC: InChI=1S/C9H9NO5/c1-2-15-9(12)6-3-4-8(11)7(5-6)10(13)14/h3-5,11H,2H2,1H3 CH$LINK: CAS 19013-10-6 CH$LINK: INCHIKEY FBHJNBWUGONVNS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010930.txt b/BAFG/MSBNK-BAFG-CSL23111010930.txt index bb4268860f9..a2a7bc7df87 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010930.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010930.txt @@ -14,6 +14,7 @@ CH$SMILES: CCOC(=O)C1=CC(=C(C=C1)O)[N+](=O)[O-] CH$IUPAC: InChI=1S/C9H9NO5/c1-2-15-9(12)6-3-4-8(11)7(5-6)10(13)14/h3-5,11H,2H2,1H3 CH$LINK: CAS 19013-10-6 CH$LINK: INCHIKEY FBHJNBWUGONVNS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010931.txt b/BAFG/MSBNK-BAFG-CSL23111010931.txt index e4f2a59abe5..6571778314c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010931.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010931.txt @@ -14,6 +14,7 @@ CH$SMILES: CCOC(=O)C1=CC(=C(C=C1)O)[N+](=O)[O-] CH$IUPAC: InChI=1S/C9H9NO5/c1-2-15-9(12)6-3-4-8(11)7(5-6)10(13)14/h3-5,11H,2H2,1H3 CH$LINK: CAS 19013-10-6 CH$LINK: INCHIKEY FBHJNBWUGONVNS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010932.txt b/BAFG/MSBNK-BAFG-CSL23111010932.txt index d99832dca4d..8a2d143e636 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010932.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010932.txt @@ -14,6 +14,7 @@ CH$SMILES: CCOC(=O)C1=CC(=C(C=C1)O)[N+](=O)[O-] CH$IUPAC: InChI=1S/C9H9NO5/c1-2-15-9(12)6-3-4-8(11)7(5-6)10(13)14/h3-5,11H,2H2,1H3 CH$LINK: CAS 19013-10-6 CH$LINK: INCHIKEY FBHJNBWUGONVNS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010933.txt b/BAFG/MSBNK-BAFG-CSL23111010933.txt index bd4e0508067..9306a55ae06 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010933.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010933.txt @@ -14,6 +14,7 @@ CH$SMILES: CCOC(=O)C1=CC(=C(C=C1)O)[N+](=O)[O-] CH$IUPAC: InChI=1S/C9H9NO5/c1-2-15-9(12)6-3-4-8(11)7(5-6)10(13)14/h3-5,11H,2H2,1H3 CH$LINK: CAS 19013-10-6 CH$LINK: INCHIKEY FBHJNBWUGONVNS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010934.txt b/BAFG/MSBNK-BAFG-CSL23111010934.txt index f90a245c135..535240e1c61 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010934.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010934.txt @@ -14,6 +14,7 @@ CH$SMILES: CCOC(=O)C1=CC(=C(C=C1)O)[N+](=O)[O-] CH$IUPAC: InChI=1S/C9H9NO5/c1-2-15-9(12)6-3-4-8(11)7(5-6)10(13)14/h3-5,11H,2H2,1H3 CH$LINK: CAS 19013-10-6 CH$LINK: INCHIKEY FBHJNBWUGONVNS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010935.txt b/BAFG/MSBNK-BAFG-CSL23111010935.txt index 4964eb31e26..e31c1c7dff5 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010935.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010935.txt @@ -14,6 +14,7 @@ CH$SMILES: CCOC(=O)C1=CC(=C(C=C1)O)[N+](=O)[O-] CH$IUPAC: InChI=1S/C9H9NO5/c1-2-15-9(12)6-3-4-8(11)7(5-6)10(13)14/h3-5,11H,2H2,1H3 CH$LINK: CAS 19013-10-6 CH$LINK: INCHIKEY FBHJNBWUGONVNS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010936.txt b/BAFG/MSBNK-BAFG-CSL23111010936.txt index 8d4d0093625..c59ef266baa 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010936.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010936.txt @@ -14,6 +14,7 @@ CH$SMILES: CCOC(=O)C1=CC(=C(C=C1)O)[N+](=O)[O-] CH$IUPAC: InChI=1S/C9H9NO5/c1-2-15-9(12)6-3-4-8(11)7(5-6)10(13)14/h3-5,11H,2H2,1H3 CH$LINK: CAS 19013-10-6 CH$LINK: INCHIKEY FBHJNBWUGONVNS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010937.txt b/BAFG/MSBNK-BAFG-CSL23111010937.txt index 4c1154e59fd..0e82aef0249 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010937.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010937.txt @@ -14,6 +14,7 @@ CH$SMILES: CCOC(=O)C1=CC(=C(C=C1)O)[N+](=O)[O-] CH$IUPAC: InChI=1S/C9H9NO5/c1-2-15-9(12)6-3-4-8(11)7(5-6)10(13)14/h3-5,11H,2H2,1H3 CH$LINK: CAS 19013-10-6 CH$LINK: INCHIKEY FBHJNBWUGONVNS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010938.txt b/BAFG/MSBNK-BAFG-CSL23111010938.txt index 405dd17678e..800942f878c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010938.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010938.txt @@ -14,6 +14,7 @@ CH$SMILES: CCOC(=O)C1=CC(=C(C=C1)O)[N+](=O)[O-] CH$IUPAC: InChI=1S/C9H9NO5/c1-2-15-9(12)6-3-4-8(11)7(5-6)10(13)14/h3-5,11H,2H2,1H3 CH$LINK: CAS 19013-10-6 CH$LINK: INCHIKEY FBHJNBWUGONVNS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010939.txt b/BAFG/MSBNK-BAFG-CSL23111010939.txt index 1ec79970bd8..773db3200b8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010939.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010939.txt @@ -14,6 +14,7 @@ CH$SMILES: CCOC(=O)C1=CC(=C(C=C1)O)[N+](=O)[O-] CH$IUPAC: InChI=1S/C9H9NO5/c1-2-15-9(12)6-3-4-8(11)7(5-6)10(13)14/h3-5,11H,2H2,1H3 CH$LINK: CAS 19013-10-6 CH$LINK: INCHIKEY FBHJNBWUGONVNS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010940.txt b/BAFG/MSBNK-BAFG-CSL23111010940.txt index 9e19e41521c..74d12bb8e96 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010940.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010940.txt @@ -14,6 +14,7 @@ CH$SMILES: CCOC(=O)C1=CC(=C(C=C1)O)[N+](=O)[O-] CH$IUPAC: InChI=1S/C9H9NO5/c1-2-15-9(12)6-3-4-8(11)7(5-6)10(13)14/h3-5,11H,2H2,1H3 CH$LINK: CAS 19013-10-6 CH$LINK: INCHIKEY FBHJNBWUGONVNS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010941.txt b/BAFG/MSBNK-BAFG-CSL23111010941.txt index 32cd331a8af..3502f061aa7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010941.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010941.txt @@ -14,6 +14,7 @@ CH$SMILES: CCOC(=O)C1=CC(=C(C=C1)O)[N+](=O)[O-] CH$IUPAC: InChI=1S/C9H9NO5/c1-2-15-9(12)6-3-4-8(11)7(5-6)10(13)14/h3-5,11H,2H2,1H3 CH$LINK: CAS 19013-10-6 CH$LINK: INCHIKEY FBHJNBWUGONVNS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010942.txt b/BAFG/MSBNK-BAFG-CSL23111010942.txt index 6a1bde28726..41cf7ed5e7d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010942.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010942.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc(cc1)C2=COc3cc(O)ccc3C2=O CH$IUPAC: InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3 CH$LINK: CAS 485-72-3 CH$LINK: INCHIKEY HKQYGTCOTHHOMP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002586; Organic compounds; Phenylpropanoids and polyketides; Isoflavonoids; O-methylated isoflavonoids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010943.txt b/BAFG/MSBNK-BAFG-CSL23111010943.txt index 3e98fe33cfa..bfe5876712e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010943.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010943.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc(cc1)C2=COc3cc(O)ccc3C2=O CH$IUPAC: InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3 CH$LINK: CAS 485-72-3 CH$LINK: INCHIKEY HKQYGTCOTHHOMP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002586; Organic compounds; Phenylpropanoids and polyketides; Isoflavonoids; O-methylated isoflavonoids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010944.txt b/BAFG/MSBNK-BAFG-CSL23111010944.txt index 75b070c2051..59c62291d0b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010944.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010944.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc(cc1)C2=COc3cc(O)ccc3C2=O CH$IUPAC: InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3 CH$LINK: CAS 485-72-3 CH$LINK: INCHIKEY HKQYGTCOTHHOMP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002586; Organic compounds; Phenylpropanoids and polyketides; Isoflavonoids; O-methylated isoflavonoids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010945.txt b/BAFG/MSBNK-BAFG-CSL23111010945.txt index 2de5731914e..f4a5569e3af 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010945.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010945.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc(cc1)C2=COc3cc(O)ccc3C2=O CH$IUPAC: InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3 CH$LINK: CAS 485-72-3 CH$LINK: INCHIKEY HKQYGTCOTHHOMP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002586; Organic compounds; Phenylpropanoids and polyketides; Isoflavonoids; O-methylated isoflavonoids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010946.txt b/BAFG/MSBNK-BAFG-CSL23111010946.txt index 5bdb46e125e..66292b7faa1 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010946.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010946.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc(cc1)C2=COc3cc(O)ccc3C2=O CH$IUPAC: InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3 CH$LINK: CAS 485-72-3 CH$LINK: INCHIKEY HKQYGTCOTHHOMP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002586; Organic compounds; Phenylpropanoids and polyketides; Isoflavonoids; O-methylated isoflavonoids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010947.txt b/BAFG/MSBNK-BAFG-CSL23111010947.txt index 7c65881db09..68b538aeebd 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010947.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010947.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc(cc1)C2=COc3cc(O)ccc3C2=O CH$IUPAC: InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3 CH$LINK: CAS 485-72-3 CH$LINK: INCHIKEY HKQYGTCOTHHOMP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002586; Organic compounds; Phenylpropanoids and polyketides; Isoflavonoids; O-methylated isoflavonoids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010948.txt b/BAFG/MSBNK-BAFG-CSL23111010948.txt index ca22c7a4145..7cade8114e5 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010948.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010948.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc(cc1)C2=COc3cc(O)ccc3C2=O CH$IUPAC: InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3 CH$LINK: CAS 485-72-3 CH$LINK: INCHIKEY HKQYGTCOTHHOMP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002586; Organic compounds; Phenylpropanoids and polyketides; Isoflavonoids; O-methylated isoflavonoids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010949.txt b/BAFG/MSBNK-BAFG-CSL23111010949.txt index d123c20b542..97e2ba68581 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010949.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010949.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc(cc1)C2=COc3cc(O)ccc3C2=O CH$IUPAC: InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3 CH$LINK: CAS 485-72-3 CH$LINK: INCHIKEY HKQYGTCOTHHOMP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002586; Organic compounds; Phenylpropanoids and polyketides; Isoflavonoids; O-methylated isoflavonoids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010950.txt b/BAFG/MSBNK-BAFG-CSL23111010950.txt index 9262396d0a7..dd95c801f58 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010950.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010950.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc(cc1)C2=COc3cc(O)ccc3C2=O CH$IUPAC: InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3 CH$LINK: CAS 485-72-3 CH$LINK: INCHIKEY HKQYGTCOTHHOMP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002586; Organic compounds; Phenylpropanoids and polyketides; Isoflavonoids; O-methylated isoflavonoids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010951.txt b/BAFG/MSBNK-BAFG-CSL23111010951.txt index e9095c821bb..2b2eea0a39e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010951.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010951.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc(cc1)C2=COc3cc(O)ccc3C2=O CH$IUPAC: InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3 CH$LINK: CAS 485-72-3 CH$LINK: INCHIKEY HKQYGTCOTHHOMP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002586; Organic compounds; Phenylpropanoids and polyketides; Isoflavonoids; O-methylated isoflavonoids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010952.txt b/BAFG/MSBNK-BAFG-CSL23111010952.txt index b2f6c7d0442..c75da0bf607 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010952.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010952.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc(cc1)C2=COc3cc(O)ccc3C2=O CH$IUPAC: InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3 CH$LINK: CAS 485-72-3 CH$LINK: INCHIKEY HKQYGTCOTHHOMP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002586; Organic compounds; Phenylpropanoids and polyketides; Isoflavonoids; O-methylated isoflavonoids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010953.txt b/BAFG/MSBNK-BAFG-CSL23111010953.txt index 3b528c73216..84e1cc6d732 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010953.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010953.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc(cc1)C2=COc3cc(O)ccc3C2=O CH$IUPAC: InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3 CH$LINK: CAS 485-72-3 CH$LINK: INCHIKEY HKQYGTCOTHHOMP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002586; Organic compounds; Phenylpropanoids and polyketides; Isoflavonoids; O-methylated isoflavonoids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010954.txt b/BAFG/MSBNK-BAFG-CSL23111010954.txt index df8914e29ce..736a4cbc52b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010954.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010954.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc(cc1)C2=COc3cc(O)ccc3C2=O CH$IUPAC: InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3 CH$LINK: CAS 485-72-3 CH$LINK: INCHIKEY HKQYGTCOTHHOMP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002586; Organic compounds; Phenylpropanoids and polyketides; Isoflavonoids; O-methylated isoflavonoids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010955.txt b/BAFG/MSBNK-BAFG-CSL23111010955.txt index 534a2e7b13a..294f25884ff 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010955.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010955.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc(cc1)C2=COc3cc(O)ccc3C2=O CH$IUPAC: InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3 CH$LINK: CAS 485-72-3 CH$LINK: INCHIKEY HKQYGTCOTHHOMP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002586; Organic compounds; Phenylpropanoids and polyketides; Isoflavonoids; O-methylated isoflavonoids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010956.txt b/BAFG/MSBNK-BAFG-CSL23111010956.txt index fb1443a73e1..d8220d1e59b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010956.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010956.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc(cc1)C2=COc3cc(O)ccc3C2=O CH$IUPAC: InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3 CH$LINK: CAS 485-72-3 CH$LINK: INCHIKEY HKQYGTCOTHHOMP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002586; Organic compounds; Phenylpropanoids and polyketides; Isoflavonoids; O-methylated isoflavonoids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010957.txt b/BAFG/MSBNK-BAFG-CSL23111010957.txt index d55b49b0ec1..52cbdba66fb 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010957.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010957.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc(cc1)C2=COc3cc(O)ccc3C2=O CH$IUPAC: InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3 CH$LINK: CAS 485-72-3 CH$LINK: INCHIKEY HKQYGTCOTHHOMP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002586; Organic compounds; Phenylpropanoids and polyketides; Isoflavonoids; O-methylated isoflavonoids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010958.txt b/BAFG/MSBNK-BAFG-CSL23111010958.txt index e10cc658f62..5395fc7bd04 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010958.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010958.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=C(C(=O)NC=C1C(F)(F)F)Cl CH$IUPAC: InChI=1S/C6H3ClF3NO/c7-4-1-3(6(8,9)10)2-11-5(4)12/h1-2H,(H,11,12) CH$LINK: CAS 76041-71-9 CH$LINK: INCHIKEY AJPOOWWMZOPUCG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002224; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Hydropyridines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010959.txt b/BAFG/MSBNK-BAFG-CSL23111010959.txt index c1093ccb84f..e1c1d71122f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010959.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010959.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=C(C(=O)NC=C1C(F)(F)F)Cl CH$IUPAC: InChI=1S/C6H3ClF3NO/c7-4-1-3(6(8,9)10)2-11-5(4)12/h1-2H,(H,11,12) CH$LINK: CAS 76041-71-9 CH$LINK: INCHIKEY AJPOOWWMZOPUCG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002224; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Hydropyridines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010960.txt b/BAFG/MSBNK-BAFG-CSL23111010960.txt index f3bee5c8de4..b8b44b71e21 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010960.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010960.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=C(C(=O)NC=C1C(F)(F)F)Cl CH$IUPAC: InChI=1S/C6H3ClF3NO/c7-4-1-3(6(8,9)10)2-11-5(4)12/h1-2H,(H,11,12) CH$LINK: CAS 76041-71-9 CH$LINK: INCHIKEY AJPOOWWMZOPUCG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002224; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Hydropyridines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010961.txt b/BAFG/MSBNK-BAFG-CSL23111010961.txt index 275078a0780..a990711e146 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010961.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010961.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=C(C(=O)NC=C1C(F)(F)F)Cl CH$IUPAC: InChI=1S/C6H3ClF3NO/c7-4-1-3(6(8,9)10)2-11-5(4)12/h1-2H,(H,11,12) CH$LINK: CAS 76041-71-9 CH$LINK: INCHIKEY AJPOOWWMZOPUCG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002224; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Hydropyridines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010962.txt b/BAFG/MSBNK-BAFG-CSL23111010962.txt index c66396cf065..e2c305429f4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010962.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010962.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=C(C(=O)NC=C1C(F)(F)F)Cl CH$IUPAC: InChI=1S/C6H3ClF3NO/c7-4-1-3(6(8,9)10)2-11-5(4)12/h1-2H,(H,11,12) CH$LINK: CAS 76041-71-9 CH$LINK: INCHIKEY AJPOOWWMZOPUCG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002224; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Hydropyridines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010963.txt b/BAFG/MSBNK-BAFG-CSL23111010963.txt index 89f260e6492..83dfb16fa6f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010963.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010963.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=C(C(=O)NC=C1C(F)(F)F)Cl CH$IUPAC: InChI=1S/C6H3ClF3NO/c7-4-1-3(6(8,9)10)2-11-5(4)12/h1-2H,(H,11,12) CH$LINK: CAS 76041-71-9 CH$LINK: INCHIKEY AJPOOWWMZOPUCG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002224; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Hydropyridines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010964.txt b/BAFG/MSBNK-BAFG-CSL23111010964.txt index b355b49bcaf..fc79ad5b8a6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010964.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010964.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=C(C(=O)NC=C1C(F)(F)F)Cl CH$IUPAC: InChI=1S/C6H3ClF3NO/c7-4-1-3(6(8,9)10)2-11-5(4)12/h1-2H,(H,11,12) CH$LINK: CAS 76041-71-9 CH$LINK: INCHIKEY AJPOOWWMZOPUCG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002224; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Hydropyridines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010965.txt b/BAFG/MSBNK-BAFG-CSL23111010965.txt index 145a0c112f9..131f6a5c84f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010965.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010965.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=C(C(=O)NC=C1C(F)(F)F)Cl CH$IUPAC: InChI=1S/C6H3ClF3NO/c7-4-1-3(6(8,9)10)2-11-5(4)12/h1-2H,(H,11,12) CH$LINK: CAS 76041-71-9 CH$LINK: INCHIKEY AJPOOWWMZOPUCG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002224; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Hydropyridines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010966.txt b/BAFG/MSBNK-BAFG-CSL23111010966.txt index f824cdd174d..f343ba3520f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010966.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010966.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=C(C(=O)NC=C1C(F)(F)F)Cl CH$IUPAC: InChI=1S/C6H3ClF3NO/c7-4-1-3(6(8,9)10)2-11-5(4)12/h1-2H,(H,11,12) CH$LINK: CAS 76041-71-9 CH$LINK: INCHIKEY AJPOOWWMZOPUCG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002224; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Hydropyridines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010967.txt b/BAFG/MSBNK-BAFG-CSL23111010967.txt index da05acb34a0..2a4ff8d3541 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010967.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010967.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=C(C(=O)NC=C1C(F)(F)F)Cl CH$IUPAC: InChI=1S/C6H3ClF3NO/c7-4-1-3(6(8,9)10)2-11-5(4)12/h1-2H,(H,11,12) CH$LINK: CAS 76041-71-9 CH$LINK: INCHIKEY AJPOOWWMZOPUCG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002224; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Hydropyridines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010968.txt b/BAFG/MSBNK-BAFG-CSL23111010968.txt index c7cb6ab777c..a2cea593ac9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010968.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010968.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=C(C(=O)NC=C1C(F)(F)F)Cl CH$IUPAC: InChI=1S/C6H3ClF3NO/c7-4-1-3(6(8,9)10)2-11-5(4)12/h1-2H,(H,11,12) CH$LINK: CAS 76041-71-9 CH$LINK: INCHIKEY AJPOOWWMZOPUCG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002224; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Hydropyridines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010969.txt b/BAFG/MSBNK-BAFG-CSL23111010969.txt index a64020ba495..a9b32deb454 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010969.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010969.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=C(C(=O)NC=C1C(F)(F)F)Cl CH$IUPAC: InChI=1S/C6H3ClF3NO/c7-4-1-3(6(8,9)10)2-11-5(4)12/h1-2H,(H,11,12) CH$LINK: CAS 76041-71-9 CH$LINK: INCHIKEY AJPOOWWMZOPUCG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002224; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Hydropyridines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010970.txt b/BAFG/MSBNK-BAFG-CSL23111010970.txt index b855a367f38..b2c8239b3a1 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010970.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010970.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=C(C(=O)NC=C1C(F)(F)F)Cl CH$IUPAC: InChI=1S/C6H3ClF3NO/c7-4-1-3(6(8,9)10)2-11-5(4)12/h1-2H,(H,11,12) CH$LINK: CAS 76041-71-9 CH$LINK: INCHIKEY AJPOOWWMZOPUCG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002224; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Hydropyridines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010971.txt b/BAFG/MSBNK-BAFG-CSL23111010971.txt index 4d7c6551bc5..1ff63264941 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010971.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010971.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=C(C(=O)NC=C1C(F)(F)F)Cl CH$IUPAC: InChI=1S/C6H3ClF3NO/c7-4-1-3(6(8,9)10)2-11-5(4)12/h1-2H,(H,11,12) CH$LINK: CAS 76041-71-9 CH$LINK: INCHIKEY AJPOOWWMZOPUCG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002224; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Hydropyridines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010972.txt b/BAFG/MSBNK-BAFG-CSL23111010972.txt index f6a538fc926..81e5ebe5207 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010972.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010972.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=C(C(=O)NC=C1C(F)(F)F)Cl CH$IUPAC: InChI=1S/C6H3ClF3NO/c7-4-1-3(6(8,9)10)2-11-5(4)12/h1-2H,(H,11,12) CH$LINK: CAS 76041-71-9 CH$LINK: INCHIKEY AJPOOWWMZOPUCG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002224; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Hydropyridines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010973.txt b/BAFG/MSBNK-BAFG-CSL23111010973.txt index fe986c9c88b..0812fa2f5f5 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010973.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010973.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=C(C(=O)NC=C1C(F)(F)F)Cl CH$IUPAC: InChI=1S/C6H3ClF3NO/c7-4-1-3(6(8,9)10)2-11-5(4)12/h1-2H,(H,11,12) CH$LINK: CAS 76041-71-9 CH$LINK: INCHIKEY AJPOOWWMZOPUCG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002224; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Hydropyridines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010974.txt b/BAFG/MSBNK-BAFG-CSL23111010974.txt index 6272b3b9166..0a5fca93369 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010974.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010974.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCN(C)C(=O)Nc1ccc(Cl)c(Cl)c1 CH$IUPAC: InChI=1S/C12H16Cl2N2O/c1-3-4-7-16(2)12(17)15-9-5-6-10(13)11(14)8-9/h5-6,8H,3-4,7H2,1-2H3,(H,15,17) CH$LINK: CAS 555-37-3 CH$LINK: INCHIKEY CCGPUGMWYLICGL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010975.txt b/BAFG/MSBNK-BAFG-CSL23111010975.txt index d258c732ecf..bf668296b9e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010975.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010975.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCN(C)C(=O)Nc1ccc(Cl)c(Cl)c1 CH$IUPAC: InChI=1S/C12H16Cl2N2O/c1-3-4-7-16(2)12(17)15-9-5-6-10(13)11(14)8-9/h5-6,8H,3-4,7H2,1-2H3,(H,15,17) CH$LINK: CAS 555-37-3 CH$LINK: INCHIKEY CCGPUGMWYLICGL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010976.txt b/BAFG/MSBNK-BAFG-CSL23111010976.txt index 4443bfd3a7f..9a23638765e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010976.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010976.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCN(C)C(=O)Nc1ccc(Cl)c(Cl)c1 CH$IUPAC: InChI=1S/C12H16Cl2N2O/c1-3-4-7-16(2)12(17)15-9-5-6-10(13)11(14)8-9/h5-6,8H,3-4,7H2,1-2H3,(H,15,17) CH$LINK: CAS 555-37-3 CH$LINK: INCHIKEY CCGPUGMWYLICGL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010977.txt b/BAFG/MSBNK-BAFG-CSL23111010977.txt index 751ea8016bc..22b49b0a93a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010977.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010977.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCN(C)C(=O)Nc1ccc(Cl)c(Cl)c1 CH$IUPAC: InChI=1S/C12H16Cl2N2O/c1-3-4-7-16(2)12(17)15-9-5-6-10(13)11(14)8-9/h5-6,8H,3-4,7H2,1-2H3,(H,15,17) CH$LINK: CAS 555-37-3 CH$LINK: INCHIKEY CCGPUGMWYLICGL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010978.txt b/BAFG/MSBNK-BAFG-CSL23111010978.txt index 473a3eaade3..2e09cab0a2c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010978.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010978.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCN(C)C(=O)Nc1ccc(Cl)c(Cl)c1 CH$IUPAC: InChI=1S/C12H16Cl2N2O/c1-3-4-7-16(2)12(17)15-9-5-6-10(13)11(14)8-9/h5-6,8H,3-4,7H2,1-2H3,(H,15,17) CH$LINK: CAS 555-37-3 CH$LINK: INCHIKEY CCGPUGMWYLICGL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010979.txt b/BAFG/MSBNK-BAFG-CSL23111010979.txt index cb022e62f01..0eb46dc10f4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010979.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010979.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCN(C)C(=O)Nc1ccc(Cl)c(Cl)c1 CH$IUPAC: InChI=1S/C12H16Cl2N2O/c1-3-4-7-16(2)12(17)15-9-5-6-10(13)11(14)8-9/h5-6,8H,3-4,7H2,1-2H3,(H,15,17) CH$LINK: CAS 555-37-3 CH$LINK: INCHIKEY CCGPUGMWYLICGL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010980.txt b/BAFG/MSBNK-BAFG-CSL23111010980.txt index f0acc7d7b0e..7da49023931 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010980.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010980.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCN(C)C(=O)Nc1ccc(Cl)c(Cl)c1 CH$IUPAC: InChI=1S/C12H16Cl2N2O/c1-3-4-7-16(2)12(17)15-9-5-6-10(13)11(14)8-9/h5-6,8H,3-4,7H2,1-2H3,(H,15,17) CH$LINK: CAS 555-37-3 CH$LINK: INCHIKEY CCGPUGMWYLICGL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010981.txt b/BAFG/MSBNK-BAFG-CSL23111010981.txt index 94e18dbf59f..605b9a2fc70 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010981.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010981.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCN(C)C(=O)Nc1ccc(Cl)c(Cl)c1 CH$IUPAC: InChI=1S/C12H16Cl2N2O/c1-3-4-7-16(2)12(17)15-9-5-6-10(13)11(14)8-9/h5-6,8H,3-4,7H2,1-2H3,(H,15,17) CH$LINK: CAS 555-37-3 CH$LINK: INCHIKEY CCGPUGMWYLICGL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010982.txt b/BAFG/MSBNK-BAFG-CSL23111010982.txt index 2a406d816a0..002634cbbab 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010982.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010982.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCN(C)C(=O)Nc1ccc(Cl)c(Cl)c1 CH$IUPAC: InChI=1S/C12H16Cl2N2O/c1-3-4-7-16(2)12(17)15-9-5-6-10(13)11(14)8-9/h5-6,8H,3-4,7H2,1-2H3,(H,15,17) CH$LINK: CAS 555-37-3 CH$LINK: INCHIKEY CCGPUGMWYLICGL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010983.txt b/BAFG/MSBNK-BAFG-CSL23111010983.txt index e5d28ee5d5e..e90596c1cec 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010983.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010983.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCN(C)C(=O)Nc1ccc(Cl)c(Cl)c1 CH$IUPAC: InChI=1S/C12H16Cl2N2O/c1-3-4-7-16(2)12(17)15-9-5-6-10(13)11(14)8-9/h5-6,8H,3-4,7H2,1-2H3,(H,15,17) CH$LINK: CAS 555-37-3 CH$LINK: INCHIKEY CCGPUGMWYLICGL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010984.txt b/BAFG/MSBNK-BAFG-CSL23111010984.txt index a8d07888a0a..0887f2107ee 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010984.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010984.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCN(C)C(=O)Nc1ccc(Cl)c(Cl)c1 CH$IUPAC: InChI=1S/C12H16Cl2N2O/c1-3-4-7-16(2)12(17)15-9-5-6-10(13)11(14)8-9/h5-6,8H,3-4,7H2,1-2H3,(H,15,17) CH$LINK: CAS 555-37-3 CH$LINK: INCHIKEY CCGPUGMWYLICGL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010985.txt b/BAFG/MSBNK-BAFG-CSL23111010985.txt index bd85f670861..2712245310c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010985.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010985.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCN(C)C(=O)Nc1ccc(Cl)c(Cl)c1 CH$IUPAC: InChI=1S/C12H16Cl2N2O/c1-3-4-7-16(2)12(17)15-9-5-6-10(13)11(14)8-9/h5-6,8H,3-4,7H2,1-2H3,(H,15,17) CH$LINK: CAS 555-37-3 CH$LINK: INCHIKEY CCGPUGMWYLICGL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010986.txt b/BAFG/MSBNK-BAFG-CSL23111010986.txt index 7cbd124e65b..19c39a2e76d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010986.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010986.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCN(C)C(=O)Nc1ccc(Cl)c(Cl)c1 CH$IUPAC: InChI=1S/C12H16Cl2N2O/c1-3-4-7-16(2)12(17)15-9-5-6-10(13)11(14)8-9/h5-6,8H,3-4,7H2,1-2H3,(H,15,17) CH$LINK: CAS 555-37-3 CH$LINK: INCHIKEY CCGPUGMWYLICGL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010987.txt b/BAFG/MSBNK-BAFG-CSL23111010987.txt index 372d46801b5..328ea871d9c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010987.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010987.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCN(C)C(=O)Nc1ccc(Cl)c(Cl)c1 CH$IUPAC: InChI=1S/C12H16Cl2N2O/c1-3-4-7-16(2)12(17)15-9-5-6-10(13)11(14)8-9/h5-6,8H,3-4,7H2,1-2H3,(H,15,17) CH$LINK: CAS 555-37-3 CH$LINK: INCHIKEY CCGPUGMWYLICGL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010988.txt b/BAFG/MSBNK-BAFG-CSL23111010988.txt index 39f0db626e4..bf8d9212520 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010988.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010988.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCN(C)C(=O)Nc1ccc(Cl)c(Cl)c1 CH$IUPAC: InChI=1S/C12H16Cl2N2O/c1-3-4-7-16(2)12(17)15-9-5-6-10(13)11(14)8-9/h5-6,8H,3-4,7H2,1-2H3,(H,15,17) CH$LINK: CAS 555-37-3 CH$LINK: INCHIKEY CCGPUGMWYLICGL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010989.txt b/BAFG/MSBNK-BAFG-CSL23111010989.txt index abddee7b205..3d20fe19f3f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010989.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010989.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCN(C)C(=O)Nc1ccc(Cl)c(Cl)c1 CH$IUPAC: InChI=1S/C12H16Cl2N2O/c1-3-4-7-16(2)12(17)15-9-5-6-10(13)11(14)8-9/h5-6,8H,3-4,7H2,1-2H3,(H,15,17) CH$LINK: CAS 555-37-3 CH$LINK: INCHIKEY CCGPUGMWYLICGL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010990.txt b/BAFG/MSBNK-BAFG-CSL23111010990.txt index 9eab64876c4..8ceec844b58 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010990.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010990.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)NC(=O)CO CH$IUPAC: InChI=1S/C8H9NO2/c10-6-8(11)9-7-4-2-1-3-5-7/h1-5,10H,6H2,(H,9,11) CH$LINK: CAS 4746-61-6 CH$LINK: INCHIKEY PJFNNMFXEVADGK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010991.txt b/BAFG/MSBNK-BAFG-CSL23111010991.txt index 29cdc2434d8..2eabe22c0fe 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010991.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010991.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)NC(=O)CO CH$IUPAC: InChI=1S/C8H9NO2/c10-6-8(11)9-7-4-2-1-3-5-7/h1-5,10H,6H2,(H,9,11) CH$LINK: CAS 4746-61-6 CH$LINK: INCHIKEY PJFNNMFXEVADGK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010992.txt b/BAFG/MSBNK-BAFG-CSL23111010992.txt index 7265759c645..1ae03e7f552 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010992.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010992.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)NC(=O)CO CH$IUPAC: InChI=1S/C8H9NO2/c10-6-8(11)9-7-4-2-1-3-5-7/h1-5,10H,6H2,(H,9,11) CH$LINK: CAS 4746-61-6 CH$LINK: INCHIKEY PJFNNMFXEVADGK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010993.txt b/BAFG/MSBNK-BAFG-CSL23111010993.txt index 1c10107e560..462cb3b1051 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010993.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010993.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)NC(=O)CO CH$IUPAC: InChI=1S/C8H9NO2/c10-6-8(11)9-7-4-2-1-3-5-7/h1-5,10H,6H2,(H,9,11) CH$LINK: CAS 4746-61-6 CH$LINK: INCHIKEY PJFNNMFXEVADGK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010994.txt b/BAFG/MSBNK-BAFG-CSL23111010994.txt index be681dbddc1..4e62a022ec0 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010994.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010994.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)NC(=O)CO CH$IUPAC: InChI=1S/C8H9NO2/c10-6-8(11)9-7-4-2-1-3-5-7/h1-5,10H,6H2,(H,9,11) CH$LINK: CAS 4746-61-6 CH$LINK: INCHIKEY PJFNNMFXEVADGK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010995.txt b/BAFG/MSBNK-BAFG-CSL23111010995.txt index 7a2919fd3cf..4562c9a18ef 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010995.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010995.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)NC(=O)CO CH$IUPAC: InChI=1S/C8H9NO2/c10-6-8(11)9-7-4-2-1-3-5-7/h1-5,10H,6H2,(H,9,11) CH$LINK: CAS 4746-61-6 CH$LINK: INCHIKEY PJFNNMFXEVADGK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010996.txt b/BAFG/MSBNK-BAFG-CSL23111010996.txt index 9570e0bc783..c78629a59ff 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010996.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010996.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)NC(=O)CO CH$IUPAC: InChI=1S/C8H9NO2/c10-6-8(11)9-7-4-2-1-3-5-7/h1-5,10H,6H2,(H,9,11) CH$LINK: CAS 4746-61-6 CH$LINK: INCHIKEY PJFNNMFXEVADGK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010997.txt b/BAFG/MSBNK-BAFG-CSL23111010997.txt index 5ced00fb4b2..d9bc94652bc 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010997.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010997.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)NC(=O)CO CH$IUPAC: InChI=1S/C8H9NO2/c10-6-8(11)9-7-4-2-1-3-5-7/h1-5,10H,6H2,(H,9,11) CH$LINK: CAS 4746-61-6 CH$LINK: INCHIKEY PJFNNMFXEVADGK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010998.txt b/BAFG/MSBNK-BAFG-CSL23111010998.txt index 51e43b00015..ae4d23ffbbb 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010998.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010998.txt @@ -15,6 +15,7 @@ CH$SMILES: c1cc(c(c2c1NC3=NC(=O)CN3C2)Cl)Cl CH$IUPAC: InChI=1S/C10H7Cl2N3O/c11-6-1-2-7-5(9(6)12)3-15-4-8(16)14-10(15)13-7/h1-2H,3-4H2,(H,13,14,16) CH$LINK: CAS 68475-42-3 CH$LINK: INCHIKEY OTBXOEAOVRKTNQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004789; Organic compounds; Organoheterocyclic compounds; Diazanaphthalenes; Benzodiazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111010999.txt b/BAFG/MSBNK-BAFG-CSL23111010999.txt index 310734880ef..8ad589c328b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111010999.txt +++ b/BAFG/MSBNK-BAFG-CSL23111010999.txt @@ -15,6 +15,7 @@ CH$SMILES: c1cc(c(c2c1NC3=NC(=O)CN3C2)Cl)Cl CH$IUPAC: InChI=1S/C10H7Cl2N3O/c11-6-1-2-7-5(9(6)12)3-15-4-8(16)14-10(15)13-7/h1-2H,3-4H2,(H,13,14,16) CH$LINK: CAS 68475-42-3 CH$LINK: INCHIKEY OTBXOEAOVRKTNQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004789; Organic compounds; Organoheterocyclic compounds; Diazanaphthalenes; Benzodiazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011000.txt b/BAFG/MSBNK-BAFG-CSL23111011000.txt index a6a82148d74..f0e00d1fc14 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011000.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011000.txt @@ -15,6 +15,7 @@ CH$SMILES: c1cc(c(c2c1NC3=NC(=O)CN3C2)Cl)Cl CH$IUPAC: InChI=1S/C10H7Cl2N3O/c11-6-1-2-7-5(9(6)12)3-15-4-8(16)14-10(15)13-7/h1-2H,3-4H2,(H,13,14,16) CH$LINK: CAS 68475-42-3 CH$LINK: INCHIKEY OTBXOEAOVRKTNQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004789; Organic compounds; Organoheterocyclic compounds; Diazanaphthalenes; Benzodiazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011001.txt b/BAFG/MSBNK-BAFG-CSL23111011001.txt index 4cfb7a86098..4357e8c1fa1 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011001.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011001.txt @@ -15,6 +15,7 @@ CH$SMILES: c1cc(c(c2c1NC3=NC(=O)CN3C2)Cl)Cl CH$IUPAC: InChI=1S/C10H7Cl2N3O/c11-6-1-2-7-5(9(6)12)3-15-4-8(16)14-10(15)13-7/h1-2H,3-4H2,(H,13,14,16) CH$LINK: CAS 68475-42-3 CH$LINK: INCHIKEY OTBXOEAOVRKTNQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004789; Organic compounds; Organoheterocyclic compounds; Diazanaphthalenes; Benzodiazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011002.txt b/BAFG/MSBNK-BAFG-CSL23111011002.txt index 8e1cf56dab5..b7178a04ed9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011002.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011002.txt @@ -15,6 +15,7 @@ CH$SMILES: c1cc(c(c2c1NC3=NC(=O)CN3C2)Cl)Cl CH$IUPAC: InChI=1S/C10H7Cl2N3O/c11-6-1-2-7-5(9(6)12)3-15-4-8(16)14-10(15)13-7/h1-2H,3-4H2,(H,13,14,16) CH$LINK: CAS 68475-42-3 CH$LINK: INCHIKEY OTBXOEAOVRKTNQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004789; Organic compounds; Organoheterocyclic compounds; Diazanaphthalenes; Benzodiazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011003.txt b/BAFG/MSBNK-BAFG-CSL23111011003.txt index 1243e8d336d..f770aaf1dd5 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011003.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011003.txt @@ -15,6 +15,7 @@ CH$SMILES: c1cc(c(c2c1NC3=NC(=O)CN3C2)Cl)Cl CH$IUPAC: InChI=1S/C10H7Cl2N3O/c11-6-1-2-7-5(9(6)12)3-15-4-8(16)14-10(15)13-7/h1-2H,3-4H2,(H,13,14,16) CH$LINK: CAS 68475-42-3 CH$LINK: INCHIKEY OTBXOEAOVRKTNQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004789; Organic compounds; Organoheterocyclic compounds; Diazanaphthalenes; Benzodiazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011004.txt b/BAFG/MSBNK-BAFG-CSL23111011004.txt index 91f81a9de48..f8c535415a3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011004.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011004.txt @@ -15,6 +15,7 @@ CH$SMILES: c1cc(c(c2c1NC3=NC(=O)CN3C2)Cl)Cl CH$IUPAC: InChI=1S/C10H7Cl2N3O/c11-6-1-2-7-5(9(6)12)3-15-4-8(16)14-10(15)13-7/h1-2H,3-4H2,(H,13,14,16) CH$LINK: CAS 68475-42-3 CH$LINK: INCHIKEY OTBXOEAOVRKTNQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004789; Organic compounds; Organoheterocyclic compounds; Diazanaphthalenes; Benzodiazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011005.txt b/BAFG/MSBNK-BAFG-CSL23111011005.txt index 5a6e404a5e1..10e01c6ac52 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011005.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011005.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC1=CN=C(C=C1)Cl)/C(=C/[N+](=O)[O-])/NC CH$IUPAC: InChI=1S/C11H15ClN4O2/c1-3-15(11(13-2)8-16(17)18)7-9-4-5-10(12)14-6-9/h4-6,8,13H,3,7H2,1-2H3/b11-8+ CH$LINK: CAS 150824-47-8 CH$LINK: INCHIKEY CFRPSFYHXJZSBI-DHZHZOJOSA-N +CH$LINK: ChemOnt CHEMONTID:0003970; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Halopyridines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011006.txt b/BAFG/MSBNK-BAFG-CSL23111011006.txt index 20f4c71bd70..8e476097b59 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011006.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011006.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC1=CN=C(C=C1)Cl)/C(=C/[N+](=O)[O-])/NC CH$IUPAC: InChI=1S/C11H15ClN4O2/c1-3-15(11(13-2)8-16(17)18)7-9-4-5-10(12)14-6-9/h4-6,8,13H,3,7H2,1-2H3/b11-8+ CH$LINK: CAS 150824-47-8 CH$LINK: INCHIKEY CFRPSFYHXJZSBI-DHZHZOJOSA-N +CH$LINK: ChemOnt CHEMONTID:0003970; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Halopyridines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011007.txt b/BAFG/MSBNK-BAFG-CSL23111011007.txt index cc1375e9a44..d01e5ec5d41 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011007.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011007.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC1=CN=C(C=C1)Cl)/C(=C/[N+](=O)[O-])/NC CH$IUPAC: InChI=1S/C11H15ClN4O2/c1-3-15(11(13-2)8-16(17)18)7-9-4-5-10(12)14-6-9/h4-6,8,13H,3,7H2,1-2H3/b11-8+ CH$LINK: CAS 150824-47-8 CH$LINK: INCHIKEY CFRPSFYHXJZSBI-DHZHZOJOSA-N +CH$LINK: ChemOnt CHEMONTID:0003970; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Halopyridines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011008.txt b/BAFG/MSBNK-BAFG-CSL23111011008.txt index 502d96c32da..e9e9db382ea 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011008.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011008.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC1=CN=C(C=C1)Cl)/C(=C/[N+](=O)[O-])/NC CH$IUPAC: InChI=1S/C11H15ClN4O2/c1-3-15(11(13-2)8-16(17)18)7-9-4-5-10(12)14-6-9/h4-6,8,13H,3,7H2,1-2H3/b11-8+ CH$LINK: CAS 150824-47-8 CH$LINK: INCHIKEY CFRPSFYHXJZSBI-DHZHZOJOSA-N +CH$LINK: ChemOnt CHEMONTID:0003970; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Halopyridines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011009.txt b/BAFG/MSBNK-BAFG-CSL23111011009.txt index 4c288e92a8d..1caeede5eab 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011009.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011009.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC1=CN=C(C=C1)Cl)/C(=C/[N+](=O)[O-])/NC CH$IUPAC: InChI=1S/C11H15ClN4O2/c1-3-15(11(13-2)8-16(17)18)7-9-4-5-10(12)14-6-9/h4-6,8,13H,3,7H2,1-2H3/b11-8+ CH$LINK: CAS 150824-47-8 CH$LINK: INCHIKEY CFRPSFYHXJZSBI-DHZHZOJOSA-N +CH$LINK: ChemOnt CHEMONTID:0003970; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Halopyridines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011010.txt b/BAFG/MSBNK-BAFG-CSL23111011010.txt index 524df8b0428..a1d2c92f8aa 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011010.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011010.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC1=CN=C(C=C1)Cl)/C(=C/[N+](=O)[O-])/NC CH$IUPAC: InChI=1S/C11H15ClN4O2/c1-3-15(11(13-2)8-16(17)18)7-9-4-5-10(12)14-6-9/h4-6,8,13H,3,7H2,1-2H3/b11-8+ CH$LINK: CAS 150824-47-8 CH$LINK: INCHIKEY CFRPSFYHXJZSBI-DHZHZOJOSA-N +CH$LINK: ChemOnt CHEMONTID:0003970; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Halopyridines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011011.txt b/BAFG/MSBNK-BAFG-CSL23111011011.txt index 23a32895896..698184a8d18 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011011.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011011.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC1=CN=C(C=C1)Cl)/C(=C/[N+](=O)[O-])/NC CH$IUPAC: InChI=1S/C11H15ClN4O2/c1-3-15(11(13-2)8-16(17)18)7-9-4-5-10(12)14-6-9/h4-6,8,13H,3,7H2,1-2H3/b11-8+ CH$LINK: CAS 150824-47-8 CH$LINK: INCHIKEY CFRPSFYHXJZSBI-DHZHZOJOSA-N +CH$LINK: ChemOnt CHEMONTID:0003970; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Halopyridines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011012.txt b/BAFG/MSBNK-BAFG-CSL23111011012.txt index ce3b52df78c..00f8e7654ed 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011012.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011012.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC1=CN=C(C=C1)Cl)/C(=C/[N+](=O)[O-])/NC CH$IUPAC: InChI=1S/C11H15ClN4O2/c1-3-15(11(13-2)8-16(17)18)7-9-4-5-10(12)14-6-9/h4-6,8,13H,3,7H2,1-2H3/b11-8+ CH$LINK: CAS 150824-47-8 CH$LINK: INCHIKEY CFRPSFYHXJZSBI-DHZHZOJOSA-N +CH$LINK: ChemOnt CHEMONTID:0003970; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Halopyridines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011013.txt b/BAFG/MSBNK-BAFG-CSL23111011013.txt index 9408a18a27b..26faacef91a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011013.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011013.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC1=CN=C(C=C1)Cl)/C(=C/[N+](=O)[O-])/NC CH$IUPAC: InChI=1S/C11H15ClN4O2/c1-3-15(11(13-2)8-16(17)18)7-9-4-5-10(12)14-6-9/h4-6,8,13H,3,7H2,1-2H3/b11-8+ CH$LINK: CAS 150824-47-8 CH$LINK: INCHIKEY CFRPSFYHXJZSBI-DHZHZOJOSA-N +CH$LINK: ChemOnt CHEMONTID:0003970; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Halopyridines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011014.txt b/BAFG/MSBNK-BAFG-CSL23111011014.txt index 0df50535f54..07284f2a958 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011014.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011014.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC1=CN=C(C=C1)Cl)/C(=C/[N+](=O)[O-])/NC CH$IUPAC: InChI=1S/C11H15ClN4O2/c1-3-15(11(13-2)8-16(17)18)7-9-4-5-10(12)14-6-9/h4-6,8,13H,3,7H2,1-2H3/b11-8+ CH$LINK: CAS 150824-47-8 CH$LINK: INCHIKEY CFRPSFYHXJZSBI-DHZHZOJOSA-N +CH$LINK: ChemOnt CHEMONTID:0003970; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Halopyridines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011015.txt b/BAFG/MSBNK-BAFG-CSL23111011015.txt index 815028016f9..c6fbb06bbe0 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011015.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011015.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC1=CN=C(C=C1)Cl)/C(=C/[N+](=O)[O-])/NC CH$IUPAC: InChI=1S/C11H15ClN4O2/c1-3-15(11(13-2)8-16(17)18)7-9-4-5-10(12)14-6-9/h4-6,8,13H,3,7H2,1-2H3/b11-8+ CH$LINK: CAS 150824-47-8 CH$LINK: INCHIKEY CFRPSFYHXJZSBI-DHZHZOJOSA-N +CH$LINK: ChemOnt CHEMONTID:0003970; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Halopyridines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011016.txt b/BAFG/MSBNK-BAFG-CSL23111011016.txt index ba0047d6c2c..ca8bfb74099 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011016.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011016.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC1=CN=C(C=C1)Cl)/C(=C/[N+](=O)[O-])/NC CH$IUPAC: InChI=1S/C11H15ClN4O2/c1-3-15(11(13-2)8-16(17)18)7-9-4-5-10(12)14-6-9/h4-6,8,13H,3,7H2,1-2H3/b11-8+ CH$LINK: CAS 150824-47-8 CH$LINK: INCHIKEY CFRPSFYHXJZSBI-DHZHZOJOSA-N +CH$LINK: ChemOnt CHEMONTID:0003970; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Halopyridines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011017.txt b/BAFG/MSBNK-BAFG-CSL23111011017.txt index d7ca5fee0f5..05d4442c45b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011017.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011017.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC1=CN=C(C=C1)Cl)/C(=C/[N+](=O)[O-])/NC CH$IUPAC: InChI=1S/C11H15ClN4O2/c1-3-15(11(13-2)8-16(17)18)7-9-4-5-10(12)14-6-9/h4-6,8,13H,3,7H2,1-2H3/b11-8+ CH$LINK: CAS 150824-47-8 CH$LINK: INCHIKEY CFRPSFYHXJZSBI-DHZHZOJOSA-N +CH$LINK: ChemOnt CHEMONTID:0003970; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Halopyridines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011018.txt b/BAFG/MSBNK-BAFG-CSL23111011018.txt index beeb7f8c968..8829e1108cf 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011018.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011018.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC1=CN=C(C=C1)Cl)/C(=C/[N+](=O)[O-])/NC CH$IUPAC: InChI=1S/C11H15ClN4O2/c1-3-15(11(13-2)8-16(17)18)7-9-4-5-10(12)14-6-9/h4-6,8,13H,3,7H2,1-2H3/b11-8+ CH$LINK: CAS 150824-47-8 CH$LINK: INCHIKEY CFRPSFYHXJZSBI-DHZHZOJOSA-N +CH$LINK: ChemOnt CHEMONTID:0003970; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Halopyridines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011019.txt b/BAFG/MSBNK-BAFG-CSL23111011019.txt index b14977c6fa1..8550d2268db 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011019.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011019.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC1=CN=C(C=C1)Cl)/C(=C/[N+](=O)[O-])/NC CH$IUPAC: InChI=1S/C11H15ClN4O2/c1-3-15(11(13-2)8-16(17)18)7-9-4-5-10(12)14-6-9/h4-6,8,13H,3,7H2,1-2H3/b11-8+ CH$LINK: CAS 150824-47-8 CH$LINK: INCHIKEY CFRPSFYHXJZSBI-DHZHZOJOSA-N +CH$LINK: ChemOnt CHEMONTID:0003970; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Halopyridines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011020.txt b/BAFG/MSBNK-BAFG-CSL23111011020.txt index 118649bca24..01cd13012c4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011020.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011020.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC1=CN=C(C=C1)Cl)/C(=C/[N+](=O)[O-])/NC CH$IUPAC: InChI=1S/C11H15ClN4O2/c1-3-15(11(13-2)8-16(17)18)7-9-4-5-10(12)14-6-9/h4-6,8,13H,3,7H2,1-2H3/b11-8+ CH$LINK: CAS 150824-47-8 CH$LINK: INCHIKEY CFRPSFYHXJZSBI-DHZHZOJOSA-N +CH$LINK: ChemOnt CHEMONTID:0003970; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Halopyridines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011021.txt b/BAFG/MSBNK-BAFG-CSL23111011021.txt index 51e0c07b2d6..f7b8777388d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011021.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011021.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)NC(=O)S2 CH$IUPAC: InChI=1S/C7H5NOS/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9) CH$LINK: CAS 934-34-9 CH$LINK: INCHIKEY YEDUAINPPJYDJZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011022.txt b/BAFG/MSBNK-BAFG-CSL23111011022.txt index 444974cc6a1..0cf27d55962 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011022.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011022.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)NC(=O)S2 CH$IUPAC: InChI=1S/C7H5NOS/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9) CH$LINK: CAS 934-34-9 CH$LINK: INCHIKEY YEDUAINPPJYDJZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011023.txt b/BAFG/MSBNK-BAFG-CSL23111011023.txt index 16c30bcc55d..ddfedd90b4b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011023.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011023.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)NC(=O)S2 CH$IUPAC: InChI=1S/C7H5NOS/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9) CH$LINK: CAS 934-34-9 CH$LINK: INCHIKEY YEDUAINPPJYDJZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011024.txt b/BAFG/MSBNK-BAFG-CSL23111011024.txt index 95ccb7f686f..cd9a647bcd6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011024.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011024.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)NC(=O)S2 CH$IUPAC: InChI=1S/C7H5NOS/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9) CH$LINK: CAS 934-34-9 CH$LINK: INCHIKEY YEDUAINPPJYDJZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011025.txt b/BAFG/MSBNK-BAFG-CSL23111011025.txt index 31659d0545f..3d4b58a39d3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011025.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011025.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)NC(=O)S2 CH$IUPAC: InChI=1S/C7H5NOS/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9) CH$LINK: CAS 934-34-9 CH$LINK: INCHIKEY YEDUAINPPJYDJZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011026.txt b/BAFG/MSBNK-BAFG-CSL23111011026.txt index 909f44cae1e..4315448f01e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011026.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011026.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)NC(=O)S2 CH$IUPAC: InChI=1S/C7H5NOS/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9) CH$LINK: CAS 934-34-9 CH$LINK: INCHIKEY YEDUAINPPJYDJZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011027.txt b/BAFG/MSBNK-BAFG-CSL23111011027.txt index 8b93b5b1a04..7f0bacd536f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011027.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011027.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)NC(=O)S2 CH$IUPAC: InChI=1S/C7H5NOS/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9) CH$LINK: CAS 934-34-9 CH$LINK: INCHIKEY YEDUAINPPJYDJZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011028.txt b/BAFG/MSBNK-BAFG-CSL23111011028.txt index 0453848e58d..02c2035dde0 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011028.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011028.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)NC(=O)S2 CH$IUPAC: InChI=1S/C7H5NOS/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9) CH$LINK: CAS 934-34-9 CH$LINK: INCHIKEY YEDUAINPPJYDJZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011029.txt b/BAFG/MSBNK-BAFG-CSL23111011029.txt index 5489df5bc5c..6eca2847526 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011029.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011029.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)NC(=O)S2 CH$IUPAC: InChI=1S/C7H5NOS/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9) CH$LINK: CAS 934-34-9 CH$LINK: INCHIKEY YEDUAINPPJYDJZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011030.txt b/BAFG/MSBNK-BAFG-CSL23111011030.txt index 06805746227..513997e482e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011030.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011030.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)NC(=O)S2 CH$IUPAC: InChI=1S/C7H5NOS/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9) CH$LINK: CAS 934-34-9 CH$LINK: INCHIKEY YEDUAINPPJYDJZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011031.txt b/BAFG/MSBNK-BAFG-CSL23111011031.txt index 99de9c3107d..eea4f1288ff 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011031.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011031.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)NC(=O)S2 CH$IUPAC: InChI=1S/C7H5NOS/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9) CH$LINK: CAS 934-34-9 CH$LINK: INCHIKEY YEDUAINPPJYDJZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011032.txt b/BAFG/MSBNK-BAFG-CSL23111011032.txt index c31590822f9..69825a7a057 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011032.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011032.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)NC(=O)S2 CH$IUPAC: InChI=1S/C7H5NOS/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9) CH$LINK: CAS 934-34-9 CH$LINK: INCHIKEY YEDUAINPPJYDJZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011033.txt b/BAFG/MSBNK-BAFG-CSL23111011033.txt index 737ebd138b5..e4f988c27f4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011033.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011033.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)NC(=O)S2 CH$IUPAC: InChI=1S/C7H5NOS/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9) CH$LINK: CAS 934-34-9 CH$LINK: INCHIKEY YEDUAINPPJYDJZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011034.txt b/BAFG/MSBNK-BAFG-CSL23111011034.txt index ab7fe872f9e..6dad121ef0c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011034.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011034.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)NC(=O)S2 CH$IUPAC: InChI=1S/C7H5NOS/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9) CH$LINK: CAS 934-34-9 CH$LINK: INCHIKEY YEDUAINPPJYDJZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011035.txt b/BAFG/MSBNK-BAFG-CSL23111011035.txt index f769941ae79..ad98f035c7b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011035.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011035.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)NC(=O)S2 CH$IUPAC: InChI=1S/C7H5NOS/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9) CH$LINK: CAS 934-34-9 CH$LINK: INCHIKEY YEDUAINPPJYDJZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011036.txt b/BAFG/MSBNK-BAFG-CSL23111011036.txt index 765e9e3c810..965decc4f92 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011036.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011036.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)NC(=O)S2 CH$IUPAC: InChI=1S/C7H5NOS/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9) CH$LINK: CAS 934-34-9 CH$LINK: INCHIKEY YEDUAINPPJYDJZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011037.txt b/BAFG/MSBNK-BAFG-CSL23111011037.txt index d9018ac75f2..4f6cbb717f9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011037.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011037.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1cc(ccc1O)C2=C(O)C(=O)c3c(O)cc(O)cc3O2 CH$IUPAC: InChI=1S/C16H12O7/c1-22-11-4-7(2-3-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3 CH$LINK: CAS 480-19-3 CH$LINK: INCHIKEY IZQSVPBOUDKVDZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001615; Organic compounds; Phenylpropanoids and polyketides; Flavonoids; Flavones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011038.txt b/BAFG/MSBNK-BAFG-CSL23111011038.txt index 182927092fc..1e458b5aa48 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011038.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011038.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1cc(ccc1O)C2=C(O)C(=O)c3c(O)cc(O)cc3O2 CH$IUPAC: InChI=1S/C16H12O7/c1-22-11-4-7(2-3-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3 CH$LINK: CAS 480-19-3 CH$LINK: INCHIKEY IZQSVPBOUDKVDZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001615; Organic compounds; Phenylpropanoids and polyketides; Flavonoids; Flavones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011039.txt b/BAFG/MSBNK-BAFG-CSL23111011039.txt index 950d1059db7..da966f7569f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011039.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011039.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1cc(ccc1O)C2=C(O)C(=O)c3c(O)cc(O)cc3O2 CH$IUPAC: InChI=1S/C16H12O7/c1-22-11-4-7(2-3-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3 CH$LINK: CAS 480-19-3 CH$LINK: INCHIKEY IZQSVPBOUDKVDZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001615; Organic compounds; Phenylpropanoids and polyketides; Flavonoids; Flavones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011040.txt b/BAFG/MSBNK-BAFG-CSL23111011040.txt index 6f48a9c4a1e..e6cbec5837d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011040.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011040.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1cc(ccc1O)C2=C(O)C(=O)c3c(O)cc(O)cc3O2 CH$IUPAC: InChI=1S/C16H12O7/c1-22-11-4-7(2-3-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3 CH$LINK: CAS 480-19-3 CH$LINK: INCHIKEY IZQSVPBOUDKVDZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001615; Organic compounds; Phenylpropanoids and polyketides; Flavonoids; Flavones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011041.txt b/BAFG/MSBNK-BAFG-CSL23111011041.txt index 6cb6824e9bc..5b535280ea5 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011041.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011041.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1cc(ccc1O)C2=C(O)C(=O)c3c(O)cc(O)cc3O2 CH$IUPAC: InChI=1S/C16H12O7/c1-22-11-4-7(2-3-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3 CH$LINK: CAS 480-19-3 CH$LINK: INCHIKEY IZQSVPBOUDKVDZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001615; Organic compounds; Phenylpropanoids and polyketides; Flavonoids; Flavones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011042.txt b/BAFG/MSBNK-BAFG-CSL23111011042.txt index 4191eda8755..ce4e8efc48e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011042.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011042.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1cc(ccc1O)C2=C(O)C(=O)c3c(O)cc(O)cc3O2 CH$IUPAC: InChI=1S/C16H12O7/c1-22-11-4-7(2-3-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3 CH$LINK: CAS 480-19-3 CH$LINK: INCHIKEY IZQSVPBOUDKVDZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001615; Organic compounds; Phenylpropanoids and polyketides; Flavonoids; Flavones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011043.txt b/BAFG/MSBNK-BAFG-CSL23111011043.txt index 320a3a357cf..3d047a70090 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011043.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011043.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1cc(ccc1O)C2=C(O)C(=O)c3c(O)cc(O)cc3O2 CH$IUPAC: InChI=1S/C16H12O7/c1-22-11-4-7(2-3-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3 CH$LINK: CAS 480-19-3 CH$LINK: INCHIKEY IZQSVPBOUDKVDZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001615; Organic compounds; Phenylpropanoids and polyketides; Flavonoids; Flavones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011044.txt b/BAFG/MSBNK-BAFG-CSL23111011044.txt index 16fe9131510..39ba00881f2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011044.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011044.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1cc(ccc1O)C2=C(O)C(=O)c3c(O)cc(O)cc3O2 CH$IUPAC: InChI=1S/C16H12O7/c1-22-11-4-7(2-3-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3 CH$LINK: CAS 480-19-3 CH$LINK: INCHIKEY IZQSVPBOUDKVDZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001615; Organic compounds; Phenylpropanoids and polyketides; Flavonoids; Flavones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011045.txt b/BAFG/MSBNK-BAFG-CSL23111011045.txt index 5ee4fa71d46..e9fc2a0a70f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011045.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011045.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1cc(ccc1O)C2=C(O)C(=O)c3c(O)cc(O)cc3O2 CH$IUPAC: InChI=1S/C16H12O7/c1-22-11-4-7(2-3-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3 CH$LINK: CAS 480-19-3 CH$LINK: INCHIKEY IZQSVPBOUDKVDZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001615; Organic compounds; Phenylpropanoids and polyketides; Flavonoids; Flavones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011046.txt b/BAFG/MSBNK-BAFG-CSL23111011046.txt index d8d42d490b7..549aa1e0e44 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011046.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011046.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1cc(ccc1O)C2=C(O)C(=O)c3c(O)cc(O)cc3O2 CH$IUPAC: InChI=1S/C16H12O7/c1-22-11-4-7(2-3-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3 CH$LINK: CAS 480-19-3 CH$LINK: INCHIKEY IZQSVPBOUDKVDZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001615; Organic compounds; Phenylpropanoids and polyketides; Flavonoids; Flavones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011047.txt b/BAFG/MSBNK-BAFG-CSL23111011047.txt index e3607c795dc..71b4063fc47 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011047.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011047.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1cc(ccc1O)C2=C(O)C(=O)c3c(O)cc(O)cc3O2 CH$IUPAC: InChI=1S/C16H12O7/c1-22-11-4-7(2-3-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3 CH$LINK: CAS 480-19-3 CH$LINK: INCHIKEY IZQSVPBOUDKVDZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001615; Organic compounds; Phenylpropanoids and polyketides; Flavonoids; Flavones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011048.txt b/BAFG/MSBNK-BAFG-CSL23111011048.txt index 499a7427d82..877d8bdd97a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011048.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011048.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1cc(ccc1O)C2=C(O)C(=O)c3c(O)cc(O)cc3O2 CH$IUPAC: InChI=1S/C16H12O7/c1-22-11-4-7(2-3-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3 CH$LINK: CAS 480-19-3 CH$LINK: INCHIKEY IZQSVPBOUDKVDZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001615; Organic compounds; Phenylpropanoids and polyketides; Flavonoids; Flavones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011049.txt b/BAFG/MSBNK-BAFG-CSL23111011049.txt index 6acd21abe0b..e6876bdfce2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011049.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011049.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1cc(ccc1O)C2=C(O)C(=O)c3c(O)cc(O)cc3O2 CH$IUPAC: InChI=1S/C16H12O7/c1-22-11-4-7(2-3-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3 CH$LINK: CAS 480-19-3 CH$LINK: INCHIKEY IZQSVPBOUDKVDZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001615; Organic compounds; Phenylpropanoids and polyketides; Flavonoids; Flavones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011050.txt b/BAFG/MSBNK-BAFG-CSL23111011050.txt index 8df18c828dd..5be3e14ba98 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011050.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011050.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1cc(ccc1O)C2=C(O)C(=O)c3c(O)cc(O)cc3O2 CH$IUPAC: InChI=1S/C16H12O7/c1-22-11-4-7(2-3-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3 CH$LINK: CAS 480-19-3 CH$LINK: INCHIKEY IZQSVPBOUDKVDZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001615; Organic compounds; Phenylpropanoids and polyketides; Flavonoids; Flavones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011051.txt b/BAFG/MSBNK-BAFG-CSL23111011051.txt index 052916ce8d4..e59774762ed 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011051.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011051.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1cc(ccc1O)C2=C(O)C(=O)c3c(O)cc(O)cc3O2 CH$IUPAC: InChI=1S/C16H12O7/c1-22-11-4-7(2-3-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3 CH$LINK: CAS 480-19-3 CH$LINK: INCHIKEY IZQSVPBOUDKVDZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001615; Organic compounds; Phenylpropanoids and polyketides; Flavonoids; Flavones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011052.txt b/BAFG/MSBNK-BAFG-CSL23111011052.txt index eac03000236..ca10dee7e76 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011052.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011052.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1cc(ccc1O)C2=C(O)C(=O)c3c(O)cc(O)cc3O2 CH$IUPAC: InChI=1S/C16H12O7/c1-22-11-4-7(2-3-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3 CH$LINK: CAS 480-19-3 CH$LINK: INCHIKEY IZQSVPBOUDKVDZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001615; Organic compounds; Phenylpropanoids and polyketides; Flavonoids; Flavones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011053.txt b/BAFG/MSBNK-BAFG-CSL23111011053.txt index baf28525db5..92aa39224b3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011053.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011053.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1ccc2c(c1)C(=O)OC23c4ccc(O)cc4Oc5cc(O)ccc35 CH$IUPAC: InChI=1S/C20H13NO5/c21-10-1-4-14-13(7-10)19(24)26-20(14)15-5-2-11(22)8-17(15)25-18-9-12(23)3-6-16(18)20/h1-9,22-23H,21H2 CH$LINK: CAS 3326-34-9 CH$LINK: INCHIKEY GZAJOEGTZDUSKS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003410; Organic compounds; Organoheterocyclic compounds; Benzopyrans; 1-benzopyrans AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011054.txt b/BAFG/MSBNK-BAFG-CSL23111011054.txt index 9228f8e2566..2e53016b3da 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011054.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011054.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1ccc2c(c1)C(=O)OC23c4ccc(O)cc4Oc5cc(O)ccc35 CH$IUPAC: InChI=1S/C20H13NO5/c21-10-1-4-14-13(7-10)19(24)26-20(14)15-5-2-11(22)8-17(15)25-18-9-12(23)3-6-16(18)20/h1-9,22-23H,21H2 CH$LINK: CAS 3326-34-9 CH$LINK: INCHIKEY GZAJOEGTZDUSKS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003410; Organic compounds; Organoheterocyclic compounds; Benzopyrans; 1-benzopyrans AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011055.txt b/BAFG/MSBNK-BAFG-CSL23111011055.txt index 5658789c21c..e405ff3608a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011055.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011055.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1ccc2c(c1)C(=O)OC23c4ccc(O)cc4Oc5cc(O)ccc35 CH$IUPAC: InChI=1S/C20H13NO5/c21-10-1-4-14-13(7-10)19(24)26-20(14)15-5-2-11(22)8-17(15)25-18-9-12(23)3-6-16(18)20/h1-9,22-23H,21H2 CH$LINK: CAS 3326-34-9 CH$LINK: INCHIKEY GZAJOEGTZDUSKS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003410; Organic compounds; Organoheterocyclic compounds; Benzopyrans; 1-benzopyrans AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011056.txt b/BAFG/MSBNK-BAFG-CSL23111011056.txt index 8bcaa0382d6..9de7e317563 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011056.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011056.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1ccc2c(c1)C(=O)OC23c4ccc(O)cc4Oc5cc(O)ccc35 CH$IUPAC: InChI=1S/C20H13NO5/c21-10-1-4-14-13(7-10)19(24)26-20(14)15-5-2-11(22)8-17(15)25-18-9-12(23)3-6-16(18)20/h1-9,22-23H,21H2 CH$LINK: CAS 3326-34-9 CH$LINK: INCHIKEY GZAJOEGTZDUSKS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003410; Organic compounds; Organoheterocyclic compounds; Benzopyrans; 1-benzopyrans AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011057.txt b/BAFG/MSBNK-BAFG-CSL23111011057.txt index 2b85e68cf53..14aa17f83ca 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011057.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011057.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1ccc2c(c1)C(=O)OC23c4ccc(O)cc4Oc5cc(O)ccc35 CH$IUPAC: InChI=1S/C20H13NO5/c21-10-1-4-14-13(7-10)19(24)26-20(14)15-5-2-11(22)8-17(15)25-18-9-12(23)3-6-16(18)20/h1-9,22-23H,21H2 CH$LINK: CAS 3326-34-9 CH$LINK: INCHIKEY GZAJOEGTZDUSKS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003410; Organic compounds; Organoheterocyclic compounds; Benzopyrans; 1-benzopyrans AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011058.txt b/BAFG/MSBNK-BAFG-CSL23111011058.txt index c23f4882785..8273bd64c88 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011058.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011058.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1ccc2c(c1)C(=O)OC23c4ccc(O)cc4Oc5cc(O)ccc35 CH$IUPAC: InChI=1S/C20H13NO5/c21-10-1-4-14-13(7-10)19(24)26-20(14)15-5-2-11(22)8-17(15)25-18-9-12(23)3-6-16(18)20/h1-9,22-23H,21H2 CH$LINK: CAS 3326-34-9 CH$LINK: INCHIKEY GZAJOEGTZDUSKS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003410; Organic compounds; Organoheterocyclic compounds; Benzopyrans; 1-benzopyrans AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011059.txt b/BAFG/MSBNK-BAFG-CSL23111011059.txt index c8f5c5134ac..eb8b29924f4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011059.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011059.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1ccc2c(c1)C(=O)OC23c4ccc(O)cc4Oc5cc(O)ccc35 CH$IUPAC: InChI=1S/C20H13NO5/c21-10-1-4-14-13(7-10)19(24)26-20(14)15-5-2-11(22)8-17(15)25-18-9-12(23)3-6-16(18)20/h1-9,22-23H,21H2 CH$LINK: CAS 3326-34-9 CH$LINK: INCHIKEY GZAJOEGTZDUSKS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003410; Organic compounds; Organoheterocyclic compounds; Benzopyrans; 1-benzopyrans AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011060.txt b/BAFG/MSBNK-BAFG-CSL23111011060.txt index 28b36ee1cfc..d3f53b4b0f2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011060.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011060.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1ccc2c(c1)C(=O)OC23c4ccc(O)cc4Oc5cc(O)ccc35 CH$IUPAC: InChI=1S/C20H13NO5/c21-10-1-4-14-13(7-10)19(24)26-20(14)15-5-2-11(22)8-17(15)25-18-9-12(23)3-6-16(18)20/h1-9,22-23H,21H2 CH$LINK: CAS 3326-34-9 CH$LINK: INCHIKEY GZAJOEGTZDUSKS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003410; Organic compounds; Organoheterocyclic compounds; Benzopyrans; 1-benzopyrans AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011061.txt b/BAFG/MSBNK-BAFG-CSL23111011061.txt index 0a8f5867857..eec81aaf097 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011061.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011061.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1ccc2c(c1)C(=O)OC23c4ccc(O)cc4Oc5cc(O)ccc35 CH$IUPAC: InChI=1S/C20H13NO5/c21-10-1-4-14-13(7-10)19(24)26-20(14)15-5-2-11(22)8-17(15)25-18-9-12(23)3-6-16(18)20/h1-9,22-23H,21H2 CH$LINK: CAS 3326-34-9 CH$LINK: INCHIKEY GZAJOEGTZDUSKS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003410; Organic compounds; Organoheterocyclic compounds; Benzopyrans; 1-benzopyrans AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011062.txt b/BAFG/MSBNK-BAFG-CSL23111011062.txt index 57cb98311f6..6341532048e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011062.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011062.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1ccc2c(c1)C(=O)OC23c4ccc(O)cc4Oc5cc(O)ccc35 CH$IUPAC: InChI=1S/C20H13NO5/c21-10-1-4-14-13(7-10)19(24)26-20(14)15-5-2-11(22)8-17(15)25-18-9-12(23)3-6-16(18)20/h1-9,22-23H,21H2 CH$LINK: CAS 3326-34-9 CH$LINK: INCHIKEY GZAJOEGTZDUSKS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003410; Organic compounds; Organoheterocyclic compounds; Benzopyrans; 1-benzopyrans AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011063.txt b/BAFG/MSBNK-BAFG-CSL23111011063.txt index c8d9535b506..c7af98f6914 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011063.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011063.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1ccc2c(c1)C(=O)OC23c4ccc(O)cc4Oc5cc(O)ccc35 CH$IUPAC: InChI=1S/C20H13NO5/c21-10-1-4-14-13(7-10)19(24)26-20(14)15-5-2-11(22)8-17(15)25-18-9-12(23)3-6-16(18)20/h1-9,22-23H,21H2 CH$LINK: CAS 3326-34-9 CH$LINK: INCHIKEY GZAJOEGTZDUSKS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003410; Organic compounds; Organoheterocyclic compounds; Benzopyrans; 1-benzopyrans AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011064.txt b/BAFG/MSBNK-BAFG-CSL23111011064.txt index 43bba84185e..dbbb09f0cc3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011064.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011064.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1ccc2c(c1)C(=O)OC23c4ccc(O)cc4Oc5cc(O)ccc35 CH$IUPAC: InChI=1S/C20H13NO5/c21-10-1-4-14-13(7-10)19(24)26-20(14)15-5-2-11(22)8-17(15)25-18-9-12(23)3-6-16(18)20/h1-9,22-23H,21H2 CH$LINK: CAS 3326-34-9 CH$LINK: INCHIKEY GZAJOEGTZDUSKS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003410; Organic compounds; Organoheterocyclic compounds; Benzopyrans; 1-benzopyrans AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011065.txt b/BAFG/MSBNK-BAFG-CSL23111011065.txt index 6d1459a91a4..adf202623f9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011065.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011065.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1ccc2c(c1)C(=O)OC23c4ccc(O)cc4Oc5cc(O)ccc35 CH$IUPAC: InChI=1S/C20H13NO5/c21-10-1-4-14-13(7-10)19(24)26-20(14)15-5-2-11(22)8-17(15)25-18-9-12(23)3-6-16(18)20/h1-9,22-23H,21H2 CH$LINK: CAS 3326-34-9 CH$LINK: INCHIKEY GZAJOEGTZDUSKS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003410; Organic compounds; Organoheterocyclic compounds; Benzopyrans; 1-benzopyrans AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011066.txt b/BAFG/MSBNK-BAFG-CSL23111011066.txt index 8ec38af1972..5a11da16410 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011066.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011066.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1ccc2c(c1)C(=O)OC23c4ccc(O)cc4Oc5cc(O)ccc35 CH$IUPAC: InChI=1S/C20H13NO5/c21-10-1-4-14-13(7-10)19(24)26-20(14)15-5-2-11(22)8-17(15)25-18-9-12(23)3-6-16(18)20/h1-9,22-23H,21H2 CH$LINK: CAS 3326-34-9 CH$LINK: INCHIKEY GZAJOEGTZDUSKS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003410; Organic compounds; Organoheterocyclic compounds; Benzopyrans; 1-benzopyrans AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011067.txt b/BAFG/MSBNK-BAFG-CSL23111011067.txt index 02adb0adcd6..d4ee9093796 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011067.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011067.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1ccc2c(c1)C(=O)OC23c4ccc(O)cc4Oc5cc(O)ccc35 CH$IUPAC: InChI=1S/C20H13NO5/c21-10-1-4-14-13(7-10)19(24)26-20(14)15-5-2-11(22)8-17(15)25-18-9-12(23)3-6-16(18)20/h1-9,22-23H,21H2 CH$LINK: CAS 3326-34-9 CH$LINK: INCHIKEY GZAJOEGTZDUSKS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003410; Organic compounds; Organoheterocyclic compounds; Benzopyrans; 1-benzopyrans AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011068.txt b/BAFG/MSBNK-BAFG-CSL23111011068.txt index 6b7978368fd..5a1fe4ee208 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011068.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011068.txt @@ -15,6 +15,7 @@ CH$SMILES: CN=C(NCc1sc(Cl)nc1)N[N+]([O-])=O CH$IUPAC: InChI=1S/C6H8ClN5O2S/c1-8-6(11-12(13)14)10-3-4-2-9-5(7)15-4/h2H,3H2,1H3,(H2,8,10,11) CH$LINK: CAS 210880-92-5 CH$LINK: INCHIKEY PGOOBECODWQEAB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000095; Organic compounds; Organoheterocyclic compounds; Azoles; Thiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011069.txt b/BAFG/MSBNK-BAFG-CSL23111011069.txt index 1e33b03fddb..630eaa64fe3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011069.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011069.txt @@ -15,6 +15,7 @@ CH$SMILES: CN=C(NCc1sc(Cl)nc1)N[N+]([O-])=O CH$IUPAC: InChI=1S/C6H8ClN5O2S/c1-8-6(11-12(13)14)10-3-4-2-9-5(7)15-4/h2H,3H2,1H3,(H2,8,10,11) CH$LINK: CAS 210880-92-5 CH$LINK: INCHIKEY PGOOBECODWQEAB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000095; Organic compounds; Organoheterocyclic compounds; Azoles; Thiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011070.txt b/BAFG/MSBNK-BAFG-CSL23111011070.txt index 4c92b946498..dd54f6f8ece 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011070.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011070.txt @@ -15,6 +15,7 @@ CH$SMILES: CN=C(NCc1sc(Cl)nc1)N[N+]([O-])=O CH$IUPAC: InChI=1S/C6H8ClN5O2S/c1-8-6(11-12(13)14)10-3-4-2-9-5(7)15-4/h2H,3H2,1H3,(H2,8,10,11) CH$LINK: CAS 210880-92-5 CH$LINK: INCHIKEY PGOOBECODWQEAB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000095; Organic compounds; Organoheterocyclic compounds; Azoles; Thiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011071.txt b/BAFG/MSBNK-BAFG-CSL23111011071.txt index 979c95829ae..75f53be47b5 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011071.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011071.txt @@ -15,6 +15,7 @@ CH$SMILES: CN=C(NCc1sc(Cl)nc1)N[N+]([O-])=O CH$IUPAC: InChI=1S/C6H8ClN5O2S/c1-8-6(11-12(13)14)10-3-4-2-9-5(7)15-4/h2H,3H2,1H3,(H2,8,10,11) CH$LINK: CAS 210880-92-5 CH$LINK: INCHIKEY PGOOBECODWQEAB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000095; Organic compounds; Organoheterocyclic compounds; Azoles; Thiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011072.txt b/BAFG/MSBNK-BAFG-CSL23111011072.txt index dabe95160db..46456b4a9b7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011072.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011072.txt @@ -15,6 +15,7 @@ CH$SMILES: CN=C(NCc1sc(Cl)nc1)N[N+]([O-])=O CH$IUPAC: InChI=1S/C6H8ClN5O2S/c1-8-6(11-12(13)14)10-3-4-2-9-5(7)15-4/h2H,3H2,1H3,(H2,8,10,11) CH$LINK: CAS 210880-92-5 CH$LINK: INCHIKEY PGOOBECODWQEAB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000095; Organic compounds; Organoheterocyclic compounds; Azoles; Thiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011073.txt b/BAFG/MSBNK-BAFG-CSL23111011073.txt index f3e56d5543d..d384a578deb 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011073.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011073.txt @@ -15,6 +15,7 @@ CH$SMILES: CN=C(NCc1sc(Cl)nc1)N[N+]([O-])=O CH$IUPAC: InChI=1S/C6H8ClN5O2S/c1-8-6(11-12(13)14)10-3-4-2-9-5(7)15-4/h2H,3H2,1H3,(H2,8,10,11) CH$LINK: CAS 210880-92-5 CH$LINK: INCHIKEY PGOOBECODWQEAB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000095; Organic compounds; Organoheterocyclic compounds; Azoles; Thiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011074.txt b/BAFG/MSBNK-BAFG-CSL23111011074.txt index 127948e8caa..870ee040da0 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011074.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011074.txt @@ -15,6 +15,7 @@ CH$SMILES: CN=C(NCc1sc(Cl)nc1)N[N+]([O-])=O CH$IUPAC: InChI=1S/C6H8ClN5O2S/c1-8-6(11-12(13)14)10-3-4-2-9-5(7)15-4/h2H,3H2,1H3,(H2,8,10,11) CH$LINK: CAS 210880-92-5 CH$LINK: INCHIKEY PGOOBECODWQEAB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000095; Organic compounds; Organoheterocyclic compounds; Azoles; Thiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011075.txt b/BAFG/MSBNK-BAFG-CSL23111011075.txt index bf7286f5cd6..f7843d8302f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011075.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011075.txt @@ -15,6 +15,7 @@ CH$SMILES: CN=C(NCc1sc(Cl)nc1)N[N+]([O-])=O CH$IUPAC: InChI=1S/C6H8ClN5O2S/c1-8-6(11-12(13)14)10-3-4-2-9-5(7)15-4/h2H,3H2,1H3,(H2,8,10,11) CH$LINK: CAS 210880-92-5 CH$LINK: INCHIKEY PGOOBECODWQEAB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000095; Organic compounds; Organoheterocyclic compounds; Azoles; Thiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011076.txt b/BAFG/MSBNK-BAFG-CSL23111011076.txt index 241e518926b..4e30a90dd45 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011076.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011076.txt @@ -15,6 +15,7 @@ CH$SMILES: CN=C(NCc1sc(Cl)nc1)N[N+]([O-])=O CH$IUPAC: InChI=1S/C6H8ClN5O2S/c1-8-6(11-12(13)14)10-3-4-2-9-5(7)15-4/h2H,3H2,1H3,(H2,8,10,11) CH$LINK: CAS 210880-92-5 CH$LINK: INCHIKEY PGOOBECODWQEAB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000095; Organic compounds; Organoheterocyclic compounds; Azoles; Thiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011077.txt b/BAFG/MSBNK-BAFG-CSL23111011077.txt index b466ad2968f..cf12a8d4b02 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011077.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011077.txt @@ -15,6 +15,7 @@ CH$SMILES: CN=C(NCc1sc(Cl)nc1)N[N+]([O-])=O CH$IUPAC: InChI=1S/C6H8ClN5O2S/c1-8-6(11-12(13)14)10-3-4-2-9-5(7)15-4/h2H,3H2,1H3,(H2,8,10,11) CH$LINK: CAS 210880-92-5 CH$LINK: INCHIKEY PGOOBECODWQEAB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000095; Organic compounds; Organoheterocyclic compounds; Azoles; Thiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011078.txt b/BAFG/MSBNK-BAFG-CSL23111011078.txt index c1b415ff280..d442625fea3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011078.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011078.txt @@ -15,6 +15,7 @@ CH$SMILES: CN=C(NCc1sc(Cl)nc1)N[N+]([O-])=O CH$IUPAC: InChI=1S/C6H8ClN5O2S/c1-8-6(11-12(13)14)10-3-4-2-9-5(7)15-4/h2H,3H2,1H3,(H2,8,10,11) CH$LINK: CAS 210880-92-5 CH$LINK: INCHIKEY PGOOBECODWQEAB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000095; Organic compounds; Organoheterocyclic compounds; Azoles; Thiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011079.txt b/BAFG/MSBNK-BAFG-CSL23111011079.txt index 56577610a2f..2b1a4b443e0 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011079.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011079.txt @@ -15,6 +15,7 @@ CH$SMILES: CN=C(NCc1sc(Cl)nc1)N[N+]([O-])=O CH$IUPAC: InChI=1S/C6H8ClN5O2S/c1-8-6(11-12(13)14)10-3-4-2-9-5(7)15-4/h2H,3H2,1H3,(H2,8,10,11) CH$LINK: CAS 210880-92-5 CH$LINK: INCHIKEY PGOOBECODWQEAB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000095; Organic compounds; Organoheterocyclic compounds; Azoles; Thiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011080.txt b/BAFG/MSBNK-BAFG-CSL23111011080.txt index f3dbe52fd58..e327ba7c4d0 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011080.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011080.txt @@ -15,6 +15,7 @@ CH$SMILES: CN=C(NCc1sc(Cl)nc1)N[N+]([O-])=O CH$IUPAC: InChI=1S/C6H8ClN5O2S/c1-8-6(11-12(13)14)10-3-4-2-9-5(7)15-4/h2H,3H2,1H3,(H2,8,10,11) CH$LINK: CAS 210880-92-5 CH$LINK: INCHIKEY PGOOBECODWQEAB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000095; Organic compounds; Organoheterocyclic compounds; Azoles; Thiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011081.txt b/BAFG/MSBNK-BAFG-CSL23111011081.txt index e1694a1f78d..2fb268ff663 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011081.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011081.txt @@ -15,6 +15,7 @@ CH$SMILES: CN=C(NCc1sc(Cl)nc1)N[N+]([O-])=O CH$IUPAC: InChI=1S/C6H8ClN5O2S/c1-8-6(11-12(13)14)10-3-4-2-9-5(7)15-4/h2H,3H2,1H3,(H2,8,10,11) CH$LINK: CAS 210880-92-5 CH$LINK: INCHIKEY PGOOBECODWQEAB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000095; Organic compounds; Organoheterocyclic compounds; Azoles; Thiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011082.txt b/BAFG/MSBNK-BAFG-CSL23111011082.txt index e292248fcd6..854ac26ee18 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011082.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011082.txt @@ -15,6 +15,7 @@ CH$SMILES: CN=C(NCc1sc(Cl)nc1)N[N+]([O-])=O CH$IUPAC: InChI=1S/C6H8ClN5O2S/c1-8-6(11-12(13)14)10-3-4-2-9-5(7)15-4/h2H,3H2,1H3,(H2,8,10,11) CH$LINK: CAS 210880-92-5 CH$LINK: INCHIKEY PGOOBECODWQEAB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000095; Organic compounds; Organoheterocyclic compounds; Azoles; Thiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011083.txt b/BAFG/MSBNK-BAFG-CSL23111011083.txt index 89c73def8ba..435cfec1f03 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011083.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011083.txt @@ -15,6 +15,7 @@ CH$SMILES: CN=C(NCc1sc(Cl)nc1)N[N+]([O-])=O CH$IUPAC: InChI=1S/C6H8ClN5O2S/c1-8-6(11-12(13)14)10-3-4-2-9-5(7)15-4/h2H,3H2,1H3,(H2,8,10,11) CH$LINK: CAS 210880-92-5 CH$LINK: INCHIKEY PGOOBECODWQEAB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000095; Organic compounds; Organoheterocyclic compounds; Azoles; Thiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011084.txt b/BAFG/MSBNK-BAFG-CSL23111011084.txt index b10f3eaa631..81518c43b95 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011084.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011084.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C(=O)NC1=CC=CC=C1)O CH$IUPAC: InChI=1S/C9H11NO2/c1-7(11)9(12)10-8-5-3-2-4-6-8/h2-7,11H,1H3,(H,10,12) CH$LINK: CAS 6252-10-4 CH$LINK: INCHIKEY NXHFPNVCAZMTSG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011085.txt b/BAFG/MSBNK-BAFG-CSL23111011085.txt index 9f4a405c855..e521dadd00c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011085.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011085.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C(=O)NC1=CC=CC=C1)O CH$IUPAC: InChI=1S/C9H11NO2/c1-7(11)9(12)10-8-5-3-2-4-6-8/h2-7,11H,1H3,(H,10,12) CH$LINK: CAS 6252-10-4 CH$LINK: INCHIKEY NXHFPNVCAZMTSG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011086.txt b/BAFG/MSBNK-BAFG-CSL23111011086.txt index f81093414e1..4e6c1b442d7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011086.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011086.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C(=O)NC1=CC=CC=C1)O CH$IUPAC: InChI=1S/C9H11NO2/c1-7(11)9(12)10-8-5-3-2-4-6-8/h2-7,11H,1H3,(H,10,12) CH$LINK: CAS 6252-10-4 CH$LINK: INCHIKEY NXHFPNVCAZMTSG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011087.txt b/BAFG/MSBNK-BAFG-CSL23111011087.txt index a82d2a787f5..35f126ef883 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011087.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011087.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C(=O)NC1=CC=CC=C1)O CH$IUPAC: InChI=1S/C9H11NO2/c1-7(11)9(12)10-8-5-3-2-4-6-8/h2-7,11H,1H3,(H,10,12) CH$LINK: CAS 6252-10-4 CH$LINK: INCHIKEY NXHFPNVCAZMTSG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011088.txt b/BAFG/MSBNK-BAFG-CSL23111011088.txt index fc63b9bbbe5..abeec07934f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011088.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011088.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C(=O)NC1=CC=CC=C1)O CH$IUPAC: InChI=1S/C9H11NO2/c1-7(11)9(12)10-8-5-3-2-4-6-8/h2-7,11H,1H3,(H,10,12) CH$LINK: CAS 6252-10-4 CH$LINK: INCHIKEY NXHFPNVCAZMTSG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011089.txt b/BAFG/MSBNK-BAFG-CSL23111011089.txt index 25ea378c0e3..4d256d2e82b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011089.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011089.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C(=O)NC1=CC=CC=C1)O CH$IUPAC: InChI=1S/C9H11NO2/c1-7(11)9(12)10-8-5-3-2-4-6-8/h2-7,11H,1H3,(H,10,12) CH$LINK: CAS 6252-10-4 CH$LINK: INCHIKEY NXHFPNVCAZMTSG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011090.txt b/BAFG/MSBNK-BAFG-CSL23111011090.txt index 4e9841967b6..ef85f377cc5 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011090.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011090.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C(=O)NC1=CC=CC=C1)O CH$IUPAC: InChI=1S/C9H11NO2/c1-7(11)9(12)10-8-5-3-2-4-6-8/h2-7,11H,1H3,(H,10,12) CH$LINK: CAS 6252-10-4 CH$LINK: INCHIKEY NXHFPNVCAZMTSG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011091.txt b/BAFG/MSBNK-BAFG-CSL23111011091.txt index f6f10d56790..671de5ce1cf 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011091.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011091.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C(=O)NC1=CC=CC=C1)O CH$IUPAC: InChI=1S/C9H11NO2/c1-7(11)9(12)10-8-5-3-2-4-6-8/h2-7,11H,1H3,(H,10,12) CH$LINK: CAS 6252-10-4 CH$LINK: INCHIKEY NXHFPNVCAZMTSG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011092.txt b/BAFG/MSBNK-BAFG-CSL23111011092.txt index 85f28196399..fc543a9c5b7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011092.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011092.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C(=O)NC1=CC=CC=C1)O CH$IUPAC: InChI=1S/C9H11NO2/c1-7(11)9(12)10-8-5-3-2-4-6-8/h2-7,11H,1H3,(H,10,12) CH$LINK: CAS 6252-10-4 CH$LINK: INCHIKEY NXHFPNVCAZMTSG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011093.txt b/BAFG/MSBNK-BAFG-CSL23111011093.txt index 82b56686d51..f3667c08b8a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011093.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011093.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)N[S](=O)(=O)c1ccc(C)cc1 CH$IUPAC: InChI=1S/C10H13NO4S/c1-3-15-10(12)11-16(13,14)9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3,(H,11,12) CH$LINK: CAS 5577-13-9 CH$LINK: INCHIKEY DFWQXANLGSXMKF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011094.txt b/BAFG/MSBNK-BAFG-CSL23111011094.txt index 61e6dce3326..1043c518765 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011094.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011094.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)N[S](=O)(=O)c1ccc(C)cc1 CH$IUPAC: InChI=1S/C10H13NO4S/c1-3-15-10(12)11-16(13,14)9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3,(H,11,12) CH$LINK: CAS 5577-13-9 CH$LINK: INCHIKEY DFWQXANLGSXMKF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011095.txt b/BAFG/MSBNK-BAFG-CSL23111011095.txt index f1330659ffa..f9d2cebc27a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011095.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011095.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)N[S](=O)(=O)c1ccc(C)cc1 CH$IUPAC: InChI=1S/C10H13NO4S/c1-3-15-10(12)11-16(13,14)9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3,(H,11,12) CH$LINK: CAS 5577-13-9 CH$LINK: INCHIKEY DFWQXANLGSXMKF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011096.txt b/BAFG/MSBNK-BAFG-CSL23111011096.txt index cbe05524edf..8e3f99c8da1 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011096.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011096.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)N[S](=O)(=O)c1ccc(C)cc1 CH$IUPAC: InChI=1S/C10H13NO4S/c1-3-15-10(12)11-16(13,14)9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3,(H,11,12) CH$LINK: CAS 5577-13-9 CH$LINK: INCHIKEY DFWQXANLGSXMKF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011097.txt b/BAFG/MSBNK-BAFG-CSL23111011097.txt index 82415324743..d5195791ee2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011097.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011097.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)N[S](=O)(=O)c1ccc(C)cc1 CH$IUPAC: InChI=1S/C10H13NO4S/c1-3-15-10(12)11-16(13,14)9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3,(H,11,12) CH$LINK: CAS 5577-13-9 CH$LINK: INCHIKEY DFWQXANLGSXMKF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011098.txt b/BAFG/MSBNK-BAFG-CSL23111011098.txt index 5ff49ef6c71..d230f5c51de 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011098.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011098.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)N[S](=O)(=O)c1ccc(C)cc1 CH$IUPAC: InChI=1S/C10H13NO4S/c1-3-15-10(12)11-16(13,14)9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3,(H,11,12) CH$LINK: CAS 5577-13-9 CH$LINK: INCHIKEY DFWQXANLGSXMKF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011099.txt b/BAFG/MSBNK-BAFG-CSL23111011099.txt index 33c4bc03ff8..699e2209064 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011099.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011099.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)N[S](=O)(=O)c1ccc(C)cc1 CH$IUPAC: InChI=1S/C10H13NO4S/c1-3-15-10(12)11-16(13,14)9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3,(H,11,12) CH$LINK: CAS 5577-13-9 CH$LINK: INCHIKEY DFWQXANLGSXMKF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011100.txt b/BAFG/MSBNK-BAFG-CSL23111011100.txt index 641b26d4bd0..d224fc64aef 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011100.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011100.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)N[S](=O)(=O)c1ccc(C)cc1 CH$IUPAC: InChI=1S/C10H13NO4S/c1-3-15-10(12)11-16(13,14)9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3,(H,11,12) CH$LINK: CAS 5577-13-9 CH$LINK: INCHIKEY DFWQXANLGSXMKF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011101.txt b/BAFG/MSBNK-BAFG-CSL23111011101.txt index 32396c0bb70..ebc455d707f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011101.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011101.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)N[S](=O)(=O)c1ccc(C)cc1 CH$IUPAC: InChI=1S/C10H13NO4S/c1-3-15-10(12)11-16(13,14)9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3,(H,11,12) CH$LINK: CAS 5577-13-9 CH$LINK: INCHIKEY DFWQXANLGSXMKF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011102.txt b/BAFG/MSBNK-BAFG-CSL23111011102.txt index 52da0e2ef26..e0206849d60 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011102.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011102.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)N[S](=O)(=O)c1ccc(C)cc1 CH$IUPAC: InChI=1S/C10H13NO4S/c1-3-15-10(12)11-16(13,14)9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3,(H,11,12) CH$LINK: CAS 5577-13-9 CH$LINK: INCHIKEY DFWQXANLGSXMKF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011103.txt b/BAFG/MSBNK-BAFG-CSL23111011103.txt index 3fd30bbc954..46780e365fe 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011103.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011103.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)N[S](=O)(=O)c1ccc(C)cc1 CH$IUPAC: InChI=1S/C10H13NO4S/c1-3-15-10(12)11-16(13,14)9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3,(H,11,12) CH$LINK: CAS 5577-13-9 CH$LINK: INCHIKEY DFWQXANLGSXMKF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011104.txt b/BAFG/MSBNK-BAFG-CSL23111011104.txt index e93d0176be3..d1bb93e3eef 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011104.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011104.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)N[S](=O)(=O)c1ccc(C)cc1 CH$IUPAC: InChI=1S/C10H13NO4S/c1-3-15-10(12)11-16(13,14)9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3,(H,11,12) CH$LINK: CAS 5577-13-9 CH$LINK: INCHIKEY DFWQXANLGSXMKF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011105.txt b/BAFG/MSBNK-BAFG-CSL23111011105.txt index 60d9956e199..c402cbe839e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011105.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011105.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)N[S](=O)(=O)c1ccc(C)cc1 CH$IUPAC: InChI=1S/C10H13NO4S/c1-3-15-10(12)11-16(13,14)9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3,(H,11,12) CH$LINK: CAS 5577-13-9 CH$LINK: INCHIKEY DFWQXANLGSXMKF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011106.txt b/BAFG/MSBNK-BAFG-CSL23111011106.txt index e4352b6e672..aef267f5f12 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011106.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011106.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)N[S](=O)(=O)c1ccc(C)cc1 CH$IUPAC: InChI=1S/C10H13NO4S/c1-3-15-10(12)11-16(13,14)9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3,(H,11,12) CH$LINK: CAS 5577-13-9 CH$LINK: INCHIKEY DFWQXANLGSXMKF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011107.txt b/BAFG/MSBNK-BAFG-CSL23111011107.txt index 7bd5ab88b55..a818ac5cb33 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011107.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011107.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)N[S](=O)(=O)c1ccc(C)cc1 CH$IUPAC: InChI=1S/C10H13NO4S/c1-3-15-10(12)11-16(13,14)9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3,(H,11,12) CH$LINK: CAS 5577-13-9 CH$LINK: INCHIKEY DFWQXANLGSXMKF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011108.txt b/BAFG/MSBNK-BAFG-CSL23111011108.txt index 6403100df48..beaa39af842 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011108.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011108.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)N[S](=O)(=O)c1ccc(C)cc1 CH$IUPAC: InChI=1S/C10H13NO4S/c1-3-15-10(12)11-16(13,14)9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3,(H,11,12) CH$LINK: CAS 5577-13-9 CH$LINK: INCHIKEY DFWQXANLGSXMKF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011109.txt b/BAFG/MSBNK-BAFG-CSL23111011109.txt index 8c4eef44f43..a1a2b30ed80 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011109.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011109.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc2nc([nH]c2c1)[S](=O)Cc3ncc(C)c(OC)c3C CH$IUPAC: InChI=1S/C17H19N3O3S/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20) CH$LINK: CAS 73590-58-6 CH$LINK: INCHIKEY SUBDBMMJDZJVOS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001891; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; Sulfinylbenzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011110.txt b/BAFG/MSBNK-BAFG-CSL23111011110.txt index 90bb5ed1cc7..a5dd7a01b1a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011110.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011110.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc2nc([nH]c2c1)[S](=O)Cc3ncc(C)c(OC)c3C CH$IUPAC: InChI=1S/C17H19N3O3S/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20) CH$LINK: CAS 73590-58-6 CH$LINK: INCHIKEY SUBDBMMJDZJVOS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001891; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; Sulfinylbenzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011111.txt b/BAFG/MSBNK-BAFG-CSL23111011111.txt index 619247da02a..32f730453b4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011111.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011111.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc2nc([nH]c2c1)[S](=O)Cc3ncc(C)c(OC)c3C CH$IUPAC: InChI=1S/C17H19N3O3S/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20) CH$LINK: CAS 73590-58-6 CH$LINK: INCHIKEY SUBDBMMJDZJVOS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001891; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; Sulfinylbenzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011112.txt b/BAFG/MSBNK-BAFG-CSL23111011112.txt index 69ed60456ac..05e73f8d1ff 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011112.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011112.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc2nc([nH]c2c1)[S](=O)Cc3ncc(C)c(OC)c3C CH$IUPAC: InChI=1S/C17H19N3O3S/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20) CH$LINK: CAS 73590-58-6 CH$LINK: INCHIKEY SUBDBMMJDZJVOS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001891; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; Sulfinylbenzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011113.txt b/BAFG/MSBNK-BAFG-CSL23111011113.txt index 600125cf02f..bd3768e5138 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011113.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011113.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc2nc([nH]c2c1)[S](=O)Cc3ncc(C)c(OC)c3C CH$IUPAC: InChI=1S/C17H19N3O3S/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20) CH$LINK: CAS 73590-58-6 CH$LINK: INCHIKEY SUBDBMMJDZJVOS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001891; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; Sulfinylbenzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011114.txt b/BAFG/MSBNK-BAFG-CSL23111011114.txt index 62ed43c3e9e..2a29d315e56 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011114.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011114.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc2nc([nH]c2c1)[S](=O)Cc3ncc(C)c(OC)c3C CH$IUPAC: InChI=1S/C17H19N3O3S/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20) CH$LINK: CAS 73590-58-6 CH$LINK: INCHIKEY SUBDBMMJDZJVOS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001891; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; Sulfinylbenzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011115.txt b/BAFG/MSBNK-BAFG-CSL23111011115.txt index c1abad48980..5214009145b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011115.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011115.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc2nc([nH]c2c1)[S](=O)Cc3ncc(C)c(OC)c3C CH$IUPAC: InChI=1S/C17H19N3O3S/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20) CH$LINK: CAS 73590-58-6 CH$LINK: INCHIKEY SUBDBMMJDZJVOS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001891; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; Sulfinylbenzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011116.txt b/BAFG/MSBNK-BAFG-CSL23111011116.txt index 71bea282bfc..97983cf56c1 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011116.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011116.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc2nc([nH]c2c1)[S](=O)Cc3ncc(C)c(OC)c3C CH$IUPAC: InChI=1S/C17H19N3O3S/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20) CH$LINK: CAS 73590-58-6 CH$LINK: INCHIKEY SUBDBMMJDZJVOS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001891; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; Sulfinylbenzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011117.txt b/BAFG/MSBNK-BAFG-CSL23111011117.txt index dcdb54d9fab..4a1d0422e4d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011117.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011117.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc2nc([nH]c2c1)[S](=O)Cc3ncc(C)c(OC)c3C CH$IUPAC: InChI=1S/C17H19N3O3S/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20) CH$LINK: CAS 73590-58-6 CH$LINK: INCHIKEY SUBDBMMJDZJVOS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001891; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; Sulfinylbenzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011118.txt b/BAFG/MSBNK-BAFG-CSL23111011118.txt index 274411478ee..ddff787adaf 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011118.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011118.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc2nc([nH]c2c1)[S](=O)Cc3ncc(C)c(OC)c3C CH$IUPAC: InChI=1S/C17H19N3O3S/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20) CH$LINK: CAS 73590-58-6 CH$LINK: INCHIKEY SUBDBMMJDZJVOS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001891; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; Sulfinylbenzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011119.txt b/BAFG/MSBNK-BAFG-CSL23111011119.txt index e4704e18e5e..739bb12e38a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011119.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011119.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc2nc([nH]c2c1)[S](=O)Cc3ncc(C)c(OC)c3C CH$IUPAC: InChI=1S/C17H19N3O3S/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20) CH$LINK: CAS 73590-58-6 CH$LINK: INCHIKEY SUBDBMMJDZJVOS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001891; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; Sulfinylbenzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011120.txt b/BAFG/MSBNK-BAFG-CSL23111011120.txt index bbb9061e706..6c07f6c7902 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011120.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011120.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc2nc([nH]c2c1)[S](=O)Cc3ncc(C)c(OC)c3C CH$IUPAC: InChI=1S/C17H19N3O3S/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20) CH$LINK: CAS 73590-58-6 CH$LINK: INCHIKEY SUBDBMMJDZJVOS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001891; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; Sulfinylbenzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011121.txt b/BAFG/MSBNK-BAFG-CSL23111011121.txt index ecb27a92e0c..baaad14d379 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011121.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011121.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc2nc([nH]c2c1)[S](=O)Cc3ncc(C)c(OC)c3C CH$IUPAC: InChI=1S/C17H19N3O3S/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20) CH$LINK: CAS 73590-58-6 CH$LINK: INCHIKEY SUBDBMMJDZJVOS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001891; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; Sulfinylbenzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011122.txt b/BAFG/MSBNK-BAFG-CSL23111011122.txt index 0969a5c99c1..ea66866db90 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011122.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011122.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc2nc([nH]c2c1)[S](=O)Cc3ncc(C)c(OC)c3C CH$IUPAC: InChI=1S/C17H19N3O3S/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20) CH$LINK: CAS 73590-58-6 CH$LINK: INCHIKEY SUBDBMMJDZJVOS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001891; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; Sulfinylbenzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011123.txt b/BAFG/MSBNK-BAFG-CSL23111011123.txt index 8f00d6aadd4..42160584f62 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011123.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011123.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc2nc([nH]c2c1)[S](=O)Cc3ncc(C)c(OC)c3C CH$IUPAC: InChI=1S/C17H19N3O3S/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20) CH$LINK: CAS 73590-58-6 CH$LINK: INCHIKEY SUBDBMMJDZJVOS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001891; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; Sulfinylbenzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011124.txt b/BAFG/MSBNK-BAFG-CSL23111011124.txt index a5826cbcb05..353838d280e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011124.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011124.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc2nc([nH]c2c1)[S](=O)Cc3ncc(C)c(OC)c3C CH$IUPAC: InChI=1S/C17H19N3O3S/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20) CH$LINK: CAS 73590-58-6 CH$LINK: INCHIKEY SUBDBMMJDZJVOS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001891; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; Sulfinylbenzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011125.txt b/BAFG/MSBNK-BAFG-CSL23111011125.txt index a105e96e8e7..f56ead51ce6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011125.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011125.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=CC=C1C(=O)NCCC(=O)O)Cl CH$IUPAC: InChI=1S/C10H10ClNO3/c11-8-3-1-7(2-4-8)10(15)12-6-5-9(13)14/h1-4H,5-6H2,(H,12,15)(H,13,14) CH$LINK: CAS 440341-75-3 CH$LINK: INCHIKEY ZCGLNFAUVVHTQO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011126.txt b/BAFG/MSBNK-BAFG-CSL23111011126.txt index 4d622e25803..24dea79724f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011126.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011126.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=CC=C1C(=O)NCCC(=O)O)Cl CH$IUPAC: InChI=1S/C10H10ClNO3/c11-8-3-1-7(2-4-8)10(15)12-6-5-9(13)14/h1-4H,5-6H2,(H,12,15)(H,13,14) CH$LINK: CAS 440341-75-3 CH$LINK: INCHIKEY ZCGLNFAUVVHTQO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011127.txt b/BAFG/MSBNK-BAFG-CSL23111011127.txt index 603c4a1613b..91d9e83c40b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011127.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011127.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=CC=C1C(=O)NCCC(=O)O)Cl CH$IUPAC: InChI=1S/C10H10ClNO3/c11-8-3-1-7(2-4-8)10(15)12-6-5-9(13)14/h1-4H,5-6H2,(H,12,15)(H,13,14) CH$LINK: CAS 440341-75-3 CH$LINK: INCHIKEY ZCGLNFAUVVHTQO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011128.txt b/BAFG/MSBNK-BAFG-CSL23111011128.txt index 9a57b362604..740cb705dd4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011128.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011128.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=CC=C1C(=O)NCCC(=O)O)Cl CH$IUPAC: InChI=1S/C10H10ClNO3/c11-8-3-1-7(2-4-8)10(15)12-6-5-9(13)14/h1-4H,5-6H2,(H,12,15)(H,13,14) CH$LINK: CAS 440341-75-3 CH$LINK: INCHIKEY ZCGLNFAUVVHTQO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011129.txt b/BAFG/MSBNK-BAFG-CSL23111011129.txt index c7af12c3603..11710cea481 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011129.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011129.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=CC=C1C(=O)NCCC(=O)O)Cl CH$IUPAC: InChI=1S/C10H10ClNO3/c11-8-3-1-7(2-4-8)10(15)12-6-5-9(13)14/h1-4H,5-6H2,(H,12,15)(H,13,14) CH$LINK: CAS 440341-75-3 CH$LINK: INCHIKEY ZCGLNFAUVVHTQO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011130.txt b/BAFG/MSBNK-BAFG-CSL23111011130.txt index 04a6503b590..4c864cdb8a4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011130.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011130.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=CC=C1C(=O)NCCC(=O)O)Cl CH$IUPAC: InChI=1S/C10H10ClNO3/c11-8-3-1-7(2-4-8)10(15)12-6-5-9(13)14/h1-4H,5-6H2,(H,12,15)(H,13,14) CH$LINK: CAS 440341-75-3 CH$LINK: INCHIKEY ZCGLNFAUVVHTQO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011131.txt b/BAFG/MSBNK-BAFG-CSL23111011131.txt index fc8202f8f19..661c878ac43 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011131.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011131.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=CC=C1C(=O)NCCC(=O)O)Cl CH$IUPAC: InChI=1S/C10H10ClNO3/c11-8-3-1-7(2-4-8)10(15)12-6-5-9(13)14/h1-4H,5-6H2,(H,12,15)(H,13,14) CH$LINK: CAS 440341-75-3 CH$LINK: INCHIKEY ZCGLNFAUVVHTQO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011132.txt b/BAFG/MSBNK-BAFG-CSL23111011132.txt index ce7fec930c7..b87bbedd120 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011132.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011132.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=CC=C1C(=O)NCCC(=O)O)Cl CH$IUPAC: InChI=1S/C10H10ClNO3/c11-8-3-1-7(2-4-8)10(15)12-6-5-9(13)14/h1-4H,5-6H2,(H,12,15)(H,13,14) CH$LINK: CAS 440341-75-3 CH$LINK: INCHIKEY ZCGLNFAUVVHTQO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011133.txt b/BAFG/MSBNK-BAFG-CSL23111011133.txt index 0ab0be6a35e..12d62e911b3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011133.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011133.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=CC=C1C(=O)NCCC(=O)O)Cl CH$IUPAC: InChI=1S/C10H10ClNO3/c11-8-3-1-7(2-4-8)10(15)12-6-5-9(13)14/h1-4H,5-6H2,(H,12,15)(H,13,14) CH$LINK: CAS 440341-75-3 CH$LINK: INCHIKEY ZCGLNFAUVVHTQO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011134.txt b/BAFG/MSBNK-BAFG-CSL23111011134.txt index ef53d72d3f0..eacc4854ab1 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011134.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011134.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=CC=C1C(=O)NCCC(=O)O)Cl CH$IUPAC: InChI=1S/C10H10ClNO3/c11-8-3-1-7(2-4-8)10(15)12-6-5-9(13)14/h1-4H,5-6H2,(H,12,15)(H,13,14) CH$LINK: CAS 440341-75-3 CH$LINK: INCHIKEY ZCGLNFAUVVHTQO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011135.txt b/BAFG/MSBNK-BAFG-CSL23111011135.txt index 254bd7609a2..10b85ca7118 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011135.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011135.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=CC=C1C(=O)NCCC(=O)O)Cl CH$IUPAC: InChI=1S/C10H10ClNO3/c11-8-3-1-7(2-4-8)10(15)12-6-5-9(13)14/h1-4H,5-6H2,(H,12,15)(H,13,14) CH$LINK: CAS 440341-75-3 CH$LINK: INCHIKEY ZCGLNFAUVVHTQO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011136.txt b/BAFG/MSBNK-BAFG-CSL23111011136.txt index 0ed86a30f4b..ca7528bcc1d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011136.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011136.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=CC=C1C(=O)NCCC(=O)O)Cl CH$IUPAC: InChI=1S/C10H10ClNO3/c11-8-3-1-7(2-4-8)10(15)12-6-5-9(13)14/h1-4H,5-6H2,(H,12,15)(H,13,14) CH$LINK: CAS 440341-75-3 CH$LINK: INCHIKEY ZCGLNFAUVVHTQO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011137.txt b/BAFG/MSBNK-BAFG-CSL23111011137.txt index 05bcdb6e57d..4ff03a73896 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011137.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011137.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=CC=C1C(=O)NCCC(=O)O)Cl CH$IUPAC: InChI=1S/C10H10ClNO3/c11-8-3-1-7(2-4-8)10(15)12-6-5-9(13)14/h1-4H,5-6H2,(H,12,15)(H,13,14) CH$LINK: CAS 440341-75-3 CH$LINK: INCHIKEY ZCGLNFAUVVHTQO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011138.txt b/BAFG/MSBNK-BAFG-CSL23111011138.txt index 66604290b71..595cf9aaa37 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011138.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011138.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=CC=C1C(=O)NCCC(=O)O)Cl CH$IUPAC: InChI=1S/C10H10ClNO3/c11-8-3-1-7(2-4-8)10(15)12-6-5-9(13)14/h1-4H,5-6H2,(H,12,15)(H,13,14) CH$LINK: CAS 440341-75-3 CH$LINK: INCHIKEY ZCGLNFAUVVHTQO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011139.txt b/BAFG/MSBNK-BAFG-CSL23111011139.txt index db8495f8a1a..8d6cd11c108 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011139.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011139.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=CC=C1C(=O)NCCC(=O)O)Cl CH$IUPAC: InChI=1S/C10H10ClNO3/c11-8-3-1-7(2-4-8)10(15)12-6-5-9(13)14/h1-4H,5-6H2,(H,12,15)(H,13,14) CH$LINK: CAS 440341-75-3 CH$LINK: INCHIKEY ZCGLNFAUVVHTQO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011140.txt b/BAFG/MSBNK-BAFG-CSL23111011140.txt index 2a0777b5737..6fb5281f96b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011140.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011140.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=CC=C1C(=O)NCCC(=O)O)Cl CH$IUPAC: InChI=1S/C10H10ClNO3/c11-8-3-1-7(2-4-8)10(15)12-6-5-9(13)14/h1-4H,5-6H2,(H,12,15)(H,13,14) CH$LINK: CAS 440341-75-3 CH$LINK: INCHIKEY ZCGLNFAUVVHTQO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011141.txt b/BAFG/MSBNK-BAFG-CSL23111011141.txt index 4429c537dad..34f133aa56c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011141.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011141.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)C(=O)C(=CC1=CC(=C(C(=C1)O)O)[N+](=O)[O-])C#N CH$IUPAC: InChI=1S/C14H15N3O5/c1-3-16(4-2)14(20)10(8-15)5-9-6-11(17(21)22)13(19)12(18)7-9/h5-7,18-19H,3-4H2,1-2H3 CH$LINK: CAS 130929-57-6 CH$LINK: INCHIKEY JRURYQJSLYLRLN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001391; Organic compounds; Phenylpropanoids and polyketides; Cinnamic acids and derivatives; Hydroxycinnamic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011142.txt b/BAFG/MSBNK-BAFG-CSL23111011142.txt index 59833f4837d..bd57a561e23 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011142.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011142.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)C(=O)C(=CC1=CC(=C(C(=C1)O)O)[N+](=O)[O-])C#N CH$IUPAC: InChI=1S/C14H15N3O5/c1-3-16(4-2)14(20)10(8-15)5-9-6-11(17(21)22)13(19)12(18)7-9/h5-7,18-19H,3-4H2,1-2H3 CH$LINK: CAS 130929-57-6 CH$LINK: INCHIKEY JRURYQJSLYLRLN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001391; Organic compounds; Phenylpropanoids and polyketides; Cinnamic acids and derivatives; Hydroxycinnamic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011143.txt b/BAFG/MSBNK-BAFG-CSL23111011143.txt index b09cf380d6f..efcf35f8d58 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011143.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011143.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)C(=O)C(=CC1=CC(=C(C(=C1)O)O)[N+](=O)[O-])C#N CH$IUPAC: InChI=1S/C14H15N3O5/c1-3-16(4-2)14(20)10(8-15)5-9-6-11(17(21)22)13(19)12(18)7-9/h5-7,18-19H,3-4H2,1-2H3 CH$LINK: CAS 130929-57-6 CH$LINK: INCHIKEY JRURYQJSLYLRLN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001391; Organic compounds; Phenylpropanoids and polyketides; Cinnamic acids and derivatives; Hydroxycinnamic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011144.txt b/BAFG/MSBNK-BAFG-CSL23111011144.txt index 82f520bb0e0..633fa75d2dc 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011144.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011144.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)C(=O)C(=CC1=CC(=C(C(=C1)O)O)[N+](=O)[O-])C#N CH$IUPAC: InChI=1S/C14H15N3O5/c1-3-16(4-2)14(20)10(8-15)5-9-6-11(17(21)22)13(19)12(18)7-9/h5-7,18-19H,3-4H2,1-2H3 CH$LINK: CAS 130929-57-6 CH$LINK: INCHIKEY JRURYQJSLYLRLN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001391; Organic compounds; Phenylpropanoids and polyketides; Cinnamic acids and derivatives; Hydroxycinnamic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011145.txt b/BAFG/MSBNK-BAFG-CSL23111011145.txt index c6facb23742..147b169dec8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011145.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011145.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)C(=O)C(=CC1=CC(=C(C(=C1)O)O)[N+](=O)[O-])C#N CH$IUPAC: InChI=1S/C14H15N3O5/c1-3-16(4-2)14(20)10(8-15)5-9-6-11(17(21)22)13(19)12(18)7-9/h5-7,18-19H,3-4H2,1-2H3 CH$LINK: CAS 130929-57-6 CH$LINK: INCHIKEY JRURYQJSLYLRLN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001391; Organic compounds; Phenylpropanoids and polyketides; Cinnamic acids and derivatives; Hydroxycinnamic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011146.txt b/BAFG/MSBNK-BAFG-CSL23111011146.txt index a9094fc3b5a..9dfdc6f2650 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011146.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011146.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)C(=O)C(=CC1=CC(=C(C(=C1)O)O)[N+](=O)[O-])C#N CH$IUPAC: InChI=1S/C14H15N3O5/c1-3-16(4-2)14(20)10(8-15)5-9-6-11(17(21)22)13(19)12(18)7-9/h5-7,18-19H,3-4H2,1-2H3 CH$LINK: CAS 130929-57-6 CH$LINK: INCHIKEY JRURYQJSLYLRLN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001391; Organic compounds; Phenylpropanoids and polyketides; Cinnamic acids and derivatives; Hydroxycinnamic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011147.txt b/BAFG/MSBNK-BAFG-CSL23111011147.txt index 4420dd56273..3b392d75137 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011147.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011147.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)C(=O)C(=CC1=CC(=C(C(=C1)O)O)[N+](=O)[O-])C#N CH$IUPAC: InChI=1S/C14H15N3O5/c1-3-16(4-2)14(20)10(8-15)5-9-6-11(17(21)22)13(19)12(18)7-9/h5-7,18-19H,3-4H2,1-2H3 CH$LINK: CAS 130929-57-6 CH$LINK: INCHIKEY JRURYQJSLYLRLN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001391; Organic compounds; Phenylpropanoids and polyketides; Cinnamic acids and derivatives; Hydroxycinnamic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011148.txt b/BAFG/MSBNK-BAFG-CSL23111011148.txt index 15972f6c605..22c6e482ad4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011148.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011148.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)C(=O)C(=CC1=CC(=C(C(=C1)O)O)[N+](=O)[O-])C#N CH$IUPAC: InChI=1S/C14H15N3O5/c1-3-16(4-2)14(20)10(8-15)5-9-6-11(17(21)22)13(19)12(18)7-9/h5-7,18-19H,3-4H2,1-2H3 CH$LINK: CAS 130929-57-6 CH$LINK: INCHIKEY JRURYQJSLYLRLN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001391; Organic compounds; Phenylpropanoids and polyketides; Cinnamic acids and derivatives; Hydroxycinnamic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011149.txt b/BAFG/MSBNK-BAFG-CSL23111011149.txt index bdfdc68688a..f78da7cacae 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011149.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011149.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)C(=O)C(=CC1=CC(=C(C(=C1)O)O)[N+](=O)[O-])C#N CH$IUPAC: InChI=1S/C14H15N3O5/c1-3-16(4-2)14(20)10(8-15)5-9-6-11(17(21)22)13(19)12(18)7-9/h5-7,18-19H,3-4H2,1-2H3 CH$LINK: CAS 130929-57-6 CH$LINK: INCHIKEY JRURYQJSLYLRLN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001391; Organic compounds; Phenylpropanoids and polyketides; Cinnamic acids and derivatives; Hydroxycinnamic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011150.txt b/BAFG/MSBNK-BAFG-CSL23111011150.txt index deb9d9e5f01..d842ba95b3e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011150.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011150.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)C(=O)C(=CC1=CC(=C(C(=C1)O)O)[N+](=O)[O-])C#N CH$IUPAC: InChI=1S/C14H15N3O5/c1-3-16(4-2)14(20)10(8-15)5-9-6-11(17(21)22)13(19)12(18)7-9/h5-7,18-19H,3-4H2,1-2H3 CH$LINK: CAS 130929-57-6 CH$LINK: INCHIKEY JRURYQJSLYLRLN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001391; Organic compounds; Phenylpropanoids and polyketides; Cinnamic acids and derivatives; Hydroxycinnamic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011151.txt b/BAFG/MSBNK-BAFG-CSL23111011151.txt index 76597d26410..0cc5e78060b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011151.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011151.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)C(=O)C(=CC1=CC(=C(C(=C1)O)O)[N+](=O)[O-])C#N CH$IUPAC: InChI=1S/C14H15N3O5/c1-3-16(4-2)14(20)10(8-15)5-9-6-11(17(21)22)13(19)12(18)7-9/h5-7,18-19H,3-4H2,1-2H3 CH$LINK: CAS 130929-57-6 CH$LINK: INCHIKEY JRURYQJSLYLRLN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001391; Organic compounds; Phenylpropanoids and polyketides; Cinnamic acids and derivatives; Hydroxycinnamic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011152.txt b/BAFG/MSBNK-BAFG-CSL23111011152.txt index 6097911aa5e..7f6ad0f854d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011152.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011152.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)C(=O)C(=CC1=CC(=C(C(=C1)O)O)[N+](=O)[O-])C#N CH$IUPAC: InChI=1S/C14H15N3O5/c1-3-16(4-2)14(20)10(8-15)5-9-6-11(17(21)22)13(19)12(18)7-9/h5-7,18-19H,3-4H2,1-2H3 CH$LINK: CAS 130929-57-6 CH$LINK: INCHIKEY JRURYQJSLYLRLN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001391; Organic compounds; Phenylpropanoids and polyketides; Cinnamic acids and derivatives; Hydroxycinnamic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011153.txt b/BAFG/MSBNK-BAFG-CSL23111011153.txt index 14f614bd6c0..bdef8986590 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011153.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011153.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)C(=O)C(=CC1=CC(=C(C(=C1)O)O)[N+](=O)[O-])C#N CH$IUPAC: InChI=1S/C14H15N3O5/c1-3-16(4-2)14(20)10(8-15)5-9-6-11(17(21)22)13(19)12(18)7-9/h5-7,18-19H,3-4H2,1-2H3 CH$LINK: CAS 130929-57-6 CH$LINK: INCHIKEY JRURYQJSLYLRLN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001391; Organic compounds; Phenylpropanoids and polyketides; Cinnamic acids and derivatives; Hydroxycinnamic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011154.txt b/BAFG/MSBNK-BAFG-CSL23111011154.txt index 33938ae52f8..5395887b86a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011154.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011154.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)C(=O)C(=CC1=CC(=C(C(=C1)O)O)[N+](=O)[O-])C#N CH$IUPAC: InChI=1S/C14H15N3O5/c1-3-16(4-2)14(20)10(8-15)5-9-6-11(17(21)22)13(19)12(18)7-9/h5-7,18-19H,3-4H2,1-2H3 CH$LINK: CAS 130929-57-6 CH$LINK: INCHIKEY JRURYQJSLYLRLN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001391; Organic compounds; Phenylpropanoids and polyketides; Cinnamic acids and derivatives; Hydroxycinnamic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011155.txt b/BAFG/MSBNK-BAFG-CSL23111011155.txt index 698740465ad..83ec1161405 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011155.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011155.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)C(=O)C(=CC1=CC(=C(C(=C1)O)O)[N+](=O)[O-])C#N CH$IUPAC: InChI=1S/C14H15N3O5/c1-3-16(4-2)14(20)10(8-15)5-9-6-11(17(21)22)13(19)12(18)7-9/h5-7,18-19H,3-4H2,1-2H3 CH$LINK: CAS 130929-57-6 CH$LINK: INCHIKEY JRURYQJSLYLRLN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001391; Organic compounds; Phenylpropanoids and polyketides; Cinnamic acids and derivatives; Hydroxycinnamic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011156.txt b/BAFG/MSBNK-BAFG-CSL23111011156.txt index 793a28dd1c2..fd47c350c88 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011156.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011156.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)C(=O)C(=CC1=CC(=C(C(=C1)O)O)[N+](=O)[O-])C#N CH$IUPAC: InChI=1S/C14H15N3O5/c1-3-16(4-2)14(20)10(8-15)5-9-6-11(17(21)22)13(19)12(18)7-9/h5-7,18-19H,3-4H2,1-2H3 CH$LINK: CAS 130929-57-6 CH$LINK: INCHIKEY JRURYQJSLYLRLN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001391; Organic compounds; Phenylpropanoids and polyketides; Cinnamic acids and derivatives; Hydroxycinnamic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011157.txt b/BAFG/MSBNK-BAFG-CSL23111011157.txt index e2808f1d029..010cb3dac66 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011157.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011157.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=C(C=C1Cl)O)O CH$IUPAC: InChI=1S/C6H5ClO2/c7-4-1-2-5(8)6(9)3-4/h1-3,8-9H CH$LINK: CAS 2138-22-9 CH$LINK: INCHIKEY WWOBYPKUYODHDG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001286; Organic compounds; Benzenoids; Phenols; Benzenediols AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011158.txt b/BAFG/MSBNK-BAFG-CSL23111011158.txt index cbaf79378e0..a6e3d483428 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011158.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011158.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=C(C=C1Cl)O)O CH$IUPAC: InChI=1S/C6H5ClO2/c7-4-1-2-5(8)6(9)3-4/h1-3,8-9H CH$LINK: CAS 2138-22-9 CH$LINK: INCHIKEY WWOBYPKUYODHDG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001286; Organic compounds; Benzenoids; Phenols; Benzenediols AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011159.txt b/BAFG/MSBNK-BAFG-CSL23111011159.txt index 87a94cca836..f4ee5c7a93d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011159.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011159.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=C(C=C1Cl)O)O CH$IUPAC: InChI=1S/C6H5ClO2/c7-4-1-2-5(8)6(9)3-4/h1-3,8-9H CH$LINK: CAS 2138-22-9 CH$LINK: INCHIKEY WWOBYPKUYODHDG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001286; Organic compounds; Benzenoids; Phenols; Benzenediols AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011160.txt b/BAFG/MSBNK-BAFG-CSL23111011160.txt index 153629c639a..ab10ddaac69 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011160.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011160.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=C(C=C1Cl)O)O CH$IUPAC: InChI=1S/C6H5ClO2/c7-4-1-2-5(8)6(9)3-4/h1-3,8-9H CH$LINK: CAS 2138-22-9 CH$LINK: INCHIKEY WWOBYPKUYODHDG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001286; Organic compounds; Benzenoids; Phenols; Benzenediols AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011161.txt b/BAFG/MSBNK-BAFG-CSL23111011161.txt index 8fb45d96d39..c99af406b6c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011161.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011161.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=C(C=C1Cl)O)O CH$IUPAC: InChI=1S/C6H5ClO2/c7-4-1-2-5(8)6(9)3-4/h1-3,8-9H CH$LINK: CAS 2138-22-9 CH$LINK: INCHIKEY WWOBYPKUYODHDG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001286; Organic compounds; Benzenoids; Phenols; Benzenediols AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011162.txt b/BAFG/MSBNK-BAFG-CSL23111011162.txt index bdb8c4e6341..30de72700c8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011162.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011162.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=C(C=C1Cl)O)O CH$IUPAC: InChI=1S/C6H5ClO2/c7-4-1-2-5(8)6(9)3-4/h1-3,8-9H CH$LINK: CAS 2138-22-9 CH$LINK: INCHIKEY WWOBYPKUYODHDG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001286; Organic compounds; Benzenoids; Phenols; Benzenediols AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011163.txt b/BAFG/MSBNK-BAFG-CSL23111011163.txt index 12f10ee8dce..8659decf96c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011163.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011163.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=C(C=C1Cl)O)O CH$IUPAC: InChI=1S/C6H5ClO2/c7-4-1-2-5(8)6(9)3-4/h1-3,8-9H CH$LINK: CAS 2138-22-9 CH$LINK: INCHIKEY WWOBYPKUYODHDG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001286; Organic compounds; Benzenoids; Phenols; Benzenediols AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011164.txt b/BAFG/MSBNK-BAFG-CSL23111011164.txt index 9031f0dd916..765a7050b26 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011164.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011164.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=C(C=C1Cl)O)O CH$IUPAC: InChI=1S/C6H5ClO2/c7-4-1-2-5(8)6(9)3-4/h1-3,8-9H CH$LINK: CAS 2138-22-9 CH$LINK: INCHIKEY WWOBYPKUYODHDG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001286; Organic compounds; Benzenoids; Phenols; Benzenediols AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011165.txt b/BAFG/MSBNK-BAFG-CSL23111011165.txt index 0a6ad5aa6e3..ffe5821db01 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011165.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011165.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=C(C=C1Cl)O)O CH$IUPAC: InChI=1S/C6H5ClO2/c7-4-1-2-5(8)6(9)3-4/h1-3,8-9H CH$LINK: CAS 2138-22-9 CH$LINK: INCHIKEY WWOBYPKUYODHDG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001286; Organic compounds; Benzenoids; Phenols; Benzenediols AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011166.txt b/BAFG/MSBNK-BAFG-CSL23111011166.txt index 5ed8a526e75..bc44ba047b3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011166.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011166.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=C(C=C1Cl)O)O CH$IUPAC: InChI=1S/C6H5ClO2/c7-4-1-2-5(8)6(9)3-4/h1-3,8-9H CH$LINK: CAS 2138-22-9 CH$LINK: INCHIKEY WWOBYPKUYODHDG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001286; Organic compounds; Benzenoids; Phenols; Benzenediols AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011167.txt b/BAFG/MSBNK-BAFG-CSL23111011167.txt index bafa67f4827..6b718dc5a64 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011167.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011167.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=C(C=C1Cl)O)O CH$IUPAC: InChI=1S/C6H5ClO2/c7-4-1-2-5(8)6(9)3-4/h1-3,8-9H CH$LINK: CAS 2138-22-9 CH$LINK: INCHIKEY WWOBYPKUYODHDG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001286; Organic compounds; Benzenoids; Phenols; Benzenediols AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011168.txt b/BAFG/MSBNK-BAFG-CSL23111011168.txt index 786735c9b7e..62fb01389fb 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011168.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011168.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=C(C=C1Cl)O)O CH$IUPAC: InChI=1S/C6H5ClO2/c7-4-1-2-5(8)6(9)3-4/h1-3,8-9H CH$LINK: CAS 2138-22-9 CH$LINK: INCHIKEY WWOBYPKUYODHDG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001286; Organic compounds; Benzenoids; Phenols; Benzenediols AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011169.txt b/BAFG/MSBNK-BAFG-CSL23111011169.txt index 34d6b77fde7..5a9b64433ce 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011169.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011169.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=C(C=C1Cl)O)O CH$IUPAC: InChI=1S/C6H5ClO2/c7-4-1-2-5(8)6(9)3-4/h1-3,8-9H CH$LINK: CAS 2138-22-9 CH$LINK: INCHIKEY WWOBYPKUYODHDG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001286; Organic compounds; Benzenoids; Phenols; Benzenediols AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011170.txt b/BAFG/MSBNK-BAFG-CSL23111011170.txt index 61766f1cfec..bf7d5837312 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011170.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011170.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=C(C=C1Cl)O)O CH$IUPAC: InChI=1S/C6H5ClO2/c7-4-1-2-5(8)6(9)3-4/h1-3,8-9H CH$LINK: CAS 2138-22-9 CH$LINK: INCHIKEY WWOBYPKUYODHDG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001286; Organic compounds; Benzenoids; Phenols; Benzenediols AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011171.txt b/BAFG/MSBNK-BAFG-CSL23111011171.txt index deb9f670cef..d557aa33205 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011171.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011171.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=C(C=C1Cl)O)O CH$IUPAC: InChI=1S/C6H5ClO2/c7-4-1-2-5(8)6(9)3-4/h1-3,8-9H CH$LINK: CAS 2138-22-9 CH$LINK: INCHIKEY WWOBYPKUYODHDG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001286; Organic compounds; Benzenoids; Phenols; Benzenediols AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011172.txt b/BAFG/MSBNK-BAFG-CSL23111011172.txt index 1a6dd1a4bc9..d3399bec0cb 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011172.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011172.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=C(C=C1Cl)O)O CH$IUPAC: InChI=1S/C6H5ClO2/c7-4-1-2-5(8)6(9)3-4/h1-3,8-9H CH$LINK: CAS 2138-22-9 CH$LINK: INCHIKEY WWOBYPKUYODHDG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001286; Organic compounds; Benzenoids; Phenols; Benzenediols AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011173.txt b/BAFG/MSBNK-BAFG-CSL23111011173.txt index 49b2db4bd14..42802027478 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011173.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011173.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=C(C(=NC=C1)CSC2=NC3=C(N2)C=CC(=C3)OC(F)F)OC CH$IUPAC: InChI=1S/C16H15F2N3O3S/c1-22-13-5-6-19-12(14(13)23-2)8-25-16-20-10-4-3-9(24-15(17)18)7-11(10)21-16/h3-7,15H,8H2,1-2H3,(H,20,21) CH$LINK: CAS 102625-64-9 CH$LINK: INCHIKEY UKILEIRWOYBGEJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011174.txt b/BAFG/MSBNK-BAFG-CSL23111011174.txt index ec2512f8805..25098f9a80a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011174.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011174.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=C(C(=NC=C1)CSC2=NC3=C(N2)C=CC(=C3)OC(F)F)OC CH$IUPAC: InChI=1S/C16H15F2N3O3S/c1-22-13-5-6-19-12(14(13)23-2)8-25-16-20-10-4-3-9(24-15(17)18)7-11(10)21-16/h3-7,15H,8H2,1-2H3,(H,20,21) CH$LINK: CAS 102625-64-9 CH$LINK: INCHIKEY UKILEIRWOYBGEJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011175.txt b/BAFG/MSBNK-BAFG-CSL23111011175.txt index 5250b24c85f..66592eeb09a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011175.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011175.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=C(C(=NC=C1)CSC2=NC3=C(N2)C=CC(=C3)OC(F)F)OC CH$IUPAC: InChI=1S/C16H15F2N3O3S/c1-22-13-5-6-19-12(14(13)23-2)8-25-16-20-10-4-3-9(24-15(17)18)7-11(10)21-16/h3-7,15H,8H2,1-2H3,(H,20,21) CH$LINK: CAS 102625-64-9 CH$LINK: INCHIKEY UKILEIRWOYBGEJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011176.txt b/BAFG/MSBNK-BAFG-CSL23111011176.txt index 0166730f50b..adcc5429a95 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011176.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011176.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=C(C(=NC=C1)CSC2=NC3=C(N2)C=CC(=C3)OC(F)F)OC CH$IUPAC: InChI=1S/C16H15F2N3O3S/c1-22-13-5-6-19-12(14(13)23-2)8-25-16-20-10-4-3-9(24-15(17)18)7-11(10)21-16/h3-7,15H,8H2,1-2H3,(H,20,21) CH$LINK: CAS 102625-64-9 CH$LINK: INCHIKEY UKILEIRWOYBGEJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011177.txt b/BAFG/MSBNK-BAFG-CSL23111011177.txt index 9a754de1350..0d5ebaedfba 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011177.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011177.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=C(C(=NC=C1)CSC2=NC3=C(N2)C=CC(=C3)OC(F)F)OC CH$IUPAC: InChI=1S/C16H15F2N3O3S/c1-22-13-5-6-19-12(14(13)23-2)8-25-16-20-10-4-3-9(24-15(17)18)7-11(10)21-16/h3-7,15H,8H2,1-2H3,(H,20,21) CH$LINK: CAS 102625-64-9 CH$LINK: INCHIKEY UKILEIRWOYBGEJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011178.txt b/BAFG/MSBNK-BAFG-CSL23111011178.txt index 912a911fca7..ef50e0f53e6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011178.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011178.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=C(C(=NC=C1)CSC2=NC3=C(N2)C=CC(=C3)OC(F)F)OC CH$IUPAC: InChI=1S/C16H15F2N3O3S/c1-22-13-5-6-19-12(14(13)23-2)8-25-16-20-10-4-3-9(24-15(17)18)7-11(10)21-16/h3-7,15H,8H2,1-2H3,(H,20,21) CH$LINK: CAS 102625-64-9 CH$LINK: INCHIKEY UKILEIRWOYBGEJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011179.txt b/BAFG/MSBNK-BAFG-CSL23111011179.txt index f71bd492d12..891d6151583 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011179.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011179.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=C(C(=NC=C1)CSC2=NC3=C(N2)C=CC(=C3)OC(F)F)OC CH$IUPAC: InChI=1S/C16H15F2N3O3S/c1-22-13-5-6-19-12(14(13)23-2)8-25-16-20-10-4-3-9(24-15(17)18)7-11(10)21-16/h3-7,15H,8H2,1-2H3,(H,20,21) CH$LINK: CAS 102625-64-9 CH$LINK: INCHIKEY UKILEIRWOYBGEJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011180.txt b/BAFG/MSBNK-BAFG-CSL23111011180.txt index 0fb3e09bdfc..73147dcd957 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011180.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011180.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=C(C(=NC=C1)CSC2=NC3=C(N2)C=CC(=C3)OC(F)F)OC CH$IUPAC: InChI=1S/C16H15F2N3O3S/c1-22-13-5-6-19-12(14(13)23-2)8-25-16-20-10-4-3-9(24-15(17)18)7-11(10)21-16/h3-7,15H,8H2,1-2H3,(H,20,21) CH$LINK: CAS 102625-64-9 CH$LINK: INCHIKEY UKILEIRWOYBGEJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011181.txt b/BAFG/MSBNK-BAFG-CSL23111011181.txt index 68e0c3170bf..5304f716611 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011181.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011181.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=C(C(=NC=C1)CSC2=NC3=C(N2)C=CC(=C3)OC(F)F)OC CH$IUPAC: InChI=1S/C16H15F2N3O3S/c1-22-13-5-6-19-12(14(13)23-2)8-25-16-20-10-4-3-9(24-15(17)18)7-11(10)21-16/h3-7,15H,8H2,1-2H3,(H,20,21) CH$LINK: CAS 102625-64-9 CH$LINK: INCHIKEY UKILEIRWOYBGEJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011182.txt b/BAFG/MSBNK-BAFG-CSL23111011182.txt index fb68d16d5a3..5e4606bd0fc 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011182.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011182.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=C(C(=NC=C1)CSC2=NC3=C(N2)C=CC(=C3)OC(F)F)OC CH$IUPAC: InChI=1S/C16H15F2N3O3S/c1-22-13-5-6-19-12(14(13)23-2)8-25-16-20-10-4-3-9(24-15(17)18)7-11(10)21-16/h3-7,15H,8H2,1-2H3,(H,20,21) CH$LINK: CAS 102625-64-9 CH$LINK: INCHIKEY UKILEIRWOYBGEJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011183.txt b/BAFG/MSBNK-BAFG-CSL23111011183.txt index aae5e4b29fa..6bc4d6fefc8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011183.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011183.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=C(C(=NC=C1)CSC2=NC3=C(N2)C=CC(=C3)OC(F)F)OC CH$IUPAC: InChI=1S/C16H15F2N3O3S/c1-22-13-5-6-19-12(14(13)23-2)8-25-16-20-10-4-3-9(24-15(17)18)7-11(10)21-16/h3-7,15H,8H2,1-2H3,(H,20,21) CH$LINK: CAS 102625-64-9 CH$LINK: INCHIKEY UKILEIRWOYBGEJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011184.txt b/BAFG/MSBNK-BAFG-CSL23111011184.txt index 9f925f5a37e..064c35bca37 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011184.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011184.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=C(C(=NC=C1)CSC2=NC3=C(N2)C=CC(=C3)OC(F)F)OC CH$IUPAC: InChI=1S/C16H15F2N3O3S/c1-22-13-5-6-19-12(14(13)23-2)8-25-16-20-10-4-3-9(24-15(17)18)7-11(10)21-16/h3-7,15H,8H2,1-2H3,(H,20,21) CH$LINK: CAS 102625-64-9 CH$LINK: INCHIKEY UKILEIRWOYBGEJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011185.txt b/BAFG/MSBNK-BAFG-CSL23111011185.txt index a8e98a736b4..eeae9006e7e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011185.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011185.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=C(C(=NC=C1)CSC2=NC3=C(N2)C=CC(=C3)OC(F)F)OC CH$IUPAC: InChI=1S/C16H15F2N3O3S/c1-22-13-5-6-19-12(14(13)23-2)8-25-16-20-10-4-3-9(24-15(17)18)7-11(10)21-16/h3-7,15H,8H2,1-2H3,(H,20,21) CH$LINK: CAS 102625-64-9 CH$LINK: INCHIKEY UKILEIRWOYBGEJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011186.txt b/BAFG/MSBNK-BAFG-CSL23111011186.txt index b3443c2185a..110bc9ab872 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011186.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011186.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=C(C(=NC=C1)CSC2=NC3=C(N2)C=CC(=C3)OC(F)F)OC CH$IUPAC: InChI=1S/C16H15F2N3O3S/c1-22-13-5-6-19-12(14(13)23-2)8-25-16-20-10-4-3-9(24-15(17)18)7-11(10)21-16/h3-7,15H,8H2,1-2H3,(H,20,21) CH$LINK: CAS 102625-64-9 CH$LINK: INCHIKEY UKILEIRWOYBGEJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011187.txt b/BAFG/MSBNK-BAFG-CSL23111011187.txt index da709a86afe..af4d364a31b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011187.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011187.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=C(C(=NC=C1)CSC2=NC3=C(N2)C=CC(=C3)OC(F)F)OC CH$IUPAC: InChI=1S/C16H15F2N3O3S/c1-22-13-5-6-19-12(14(13)23-2)8-25-16-20-10-4-3-9(24-15(17)18)7-11(10)21-16/h3-7,15H,8H2,1-2H3,(H,20,21) CH$LINK: CAS 102625-64-9 CH$LINK: INCHIKEY UKILEIRWOYBGEJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011188.txt b/BAFG/MSBNK-BAFG-CSL23111011188.txt index dfbd3300a4b..24f73853158 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011188.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011188.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=C(C(=NC=C1)CSC2=NC3=C(N2)C=CC(=C3)OC(F)F)OC CH$IUPAC: InChI=1S/C16H15F2N3O3S/c1-22-13-5-6-19-12(14(13)23-2)8-25-16-20-10-4-3-9(24-15(17)18)7-11(10)21-16/h3-7,15H,8H2,1-2H3,(H,20,21) CH$LINK: CAS 102625-64-9 CH$LINK: INCHIKEY UKILEIRWOYBGEJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011189.txt b/BAFG/MSBNK-BAFG-CSL23111011189.txt index b64b5d30042..52ea155ff80 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011189.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011189.txt @@ -15,6 +15,7 @@ CH$SMILES: C(CC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(=O)O CH$IUPAC: InChI=1S/C11H5F17O2/c12-4(13,2-1-3(29)30)5(14,15)6(16,17)7(18,19)8(20,21)9(22,23)10(24,25)11(26,27)28/h1-2H2,(H,29,30) CH$LINK: CAS 34598-33-9 CH$LINK: INCHIKEY JZRCRCFPVAXHHQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000262; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty acids and conjugates AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011190.txt b/BAFG/MSBNK-BAFG-CSL23111011190.txt index c7279cbd816..5874b5ffbaa 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011190.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011190.txt @@ -15,6 +15,7 @@ CH$SMILES: C(CC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(=O)O CH$IUPAC: InChI=1S/C11H5F17O2/c12-4(13,2-1-3(29)30)5(14,15)6(16,17)7(18,19)8(20,21)9(22,23)10(24,25)11(26,27)28/h1-2H2,(H,29,30) CH$LINK: CAS 34598-33-9 CH$LINK: INCHIKEY JZRCRCFPVAXHHQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000262; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty acids and conjugates AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011191.txt b/BAFG/MSBNK-BAFG-CSL23111011191.txt index 2647d26912d..817ad00b389 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011191.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011191.txt @@ -15,6 +15,7 @@ CH$SMILES: C(CC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(=O)O CH$IUPAC: InChI=1S/C11H5F17O2/c12-4(13,2-1-3(29)30)5(14,15)6(16,17)7(18,19)8(20,21)9(22,23)10(24,25)11(26,27)28/h1-2H2,(H,29,30) CH$LINK: CAS 34598-33-9 CH$LINK: INCHIKEY JZRCRCFPVAXHHQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000262; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty acids and conjugates AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011192.txt b/BAFG/MSBNK-BAFG-CSL23111011192.txt index 8f7a2316889..b6fbb4bb57b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011192.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011192.txt @@ -15,6 +15,7 @@ CH$SMILES: C(CC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(=O)O CH$IUPAC: InChI=1S/C11H5F17O2/c12-4(13,2-1-3(29)30)5(14,15)6(16,17)7(18,19)8(20,21)9(22,23)10(24,25)11(26,27)28/h1-2H2,(H,29,30) CH$LINK: CAS 34598-33-9 CH$LINK: INCHIKEY JZRCRCFPVAXHHQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000262; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty acids and conjugates AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011193.txt b/BAFG/MSBNK-BAFG-CSL23111011193.txt index 17ab1ae5d6f..75d8c8db9eb 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011193.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011193.txt @@ -15,6 +15,7 @@ CH$SMILES: C(CC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(=O)O CH$IUPAC: InChI=1S/C11H5F17O2/c12-4(13,2-1-3(29)30)5(14,15)6(16,17)7(18,19)8(20,21)9(22,23)10(24,25)11(26,27)28/h1-2H2,(H,29,30) CH$LINK: CAS 34598-33-9 CH$LINK: INCHIKEY JZRCRCFPVAXHHQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000262; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty acids and conjugates AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011194.txt b/BAFG/MSBNK-BAFG-CSL23111011194.txt index a6a7cc6cad3..419bc54ceee 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011194.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011194.txt @@ -15,6 +15,7 @@ CH$SMILES: C(CC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(=O)O CH$IUPAC: InChI=1S/C11H5F17O2/c12-4(13,2-1-3(29)30)5(14,15)6(16,17)7(18,19)8(20,21)9(22,23)10(24,25)11(26,27)28/h1-2H2,(H,29,30) CH$LINK: CAS 34598-33-9 CH$LINK: INCHIKEY JZRCRCFPVAXHHQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000262; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty acids and conjugates AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011195.txt b/BAFG/MSBNK-BAFG-CSL23111011195.txt index 444158e5f05..462547a55d9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011195.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011195.txt @@ -15,6 +15,7 @@ CH$SMILES: C(CC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(=O)O CH$IUPAC: InChI=1S/C11H5F17O2/c12-4(13,2-1-3(29)30)5(14,15)6(16,17)7(18,19)8(20,21)9(22,23)10(24,25)11(26,27)28/h1-2H2,(H,29,30) CH$LINK: CAS 34598-33-9 CH$LINK: INCHIKEY JZRCRCFPVAXHHQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000262; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty acids and conjugates AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011196.txt b/BAFG/MSBNK-BAFG-CSL23111011196.txt index 70b34067987..b75623c7733 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011196.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011196.txt @@ -15,6 +15,7 @@ CH$SMILES: C(CC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(=O)O CH$IUPAC: InChI=1S/C11H5F17O2/c12-4(13,2-1-3(29)30)5(14,15)6(16,17)7(18,19)8(20,21)9(22,23)10(24,25)11(26,27)28/h1-2H2,(H,29,30) CH$LINK: CAS 34598-33-9 CH$LINK: INCHIKEY JZRCRCFPVAXHHQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000262; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty acids and conjugates AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011197.txt b/BAFG/MSBNK-BAFG-CSL23111011197.txt index 89ea54c1f09..32ed4c120b4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011197.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011197.txt @@ -15,6 +15,7 @@ CH$SMILES: C(CC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(=O)O CH$IUPAC: InChI=1S/C11H5F17O2/c12-4(13,2-1-3(29)30)5(14,15)6(16,17)7(18,19)8(20,21)9(22,23)10(24,25)11(26,27)28/h1-2H2,(H,29,30) CH$LINK: CAS 34598-33-9 CH$LINK: INCHIKEY JZRCRCFPVAXHHQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000262; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty acids and conjugates AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011198.txt b/BAFG/MSBNK-BAFG-CSL23111011198.txt index 305e8965326..dcd66b8311e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011198.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011198.txt @@ -15,6 +15,7 @@ CH$SMILES: C(CC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(=O)O CH$IUPAC: InChI=1S/C11H5F17O2/c12-4(13,2-1-3(29)30)5(14,15)6(16,17)7(18,19)8(20,21)9(22,23)10(24,25)11(26,27)28/h1-2H2,(H,29,30) CH$LINK: CAS 34598-33-9 CH$LINK: INCHIKEY JZRCRCFPVAXHHQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000262; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty acids and conjugates AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011199.txt b/BAFG/MSBNK-BAFG-CSL23111011199.txt index ffbf2238b46..3d2d309cb9f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011199.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011199.txt @@ -15,6 +15,7 @@ CH$SMILES: C(CC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(=O)O CH$IUPAC: InChI=1S/C11H5F17O2/c12-4(13,2-1-3(29)30)5(14,15)6(16,17)7(18,19)8(20,21)9(22,23)10(24,25)11(26,27)28/h1-2H2,(H,29,30) CH$LINK: CAS 34598-33-9 CH$LINK: INCHIKEY JZRCRCFPVAXHHQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000262; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty acids and conjugates AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011200.txt b/BAFG/MSBNK-BAFG-CSL23111011200.txt index a1de25df98c..af5a504205a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011200.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011200.txt @@ -15,6 +15,7 @@ CH$SMILES: C(CC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(=O)O CH$IUPAC: InChI=1S/C11H5F17O2/c12-4(13,2-1-3(29)30)5(14,15)6(16,17)7(18,19)8(20,21)9(22,23)10(24,25)11(26,27)28/h1-2H2,(H,29,30) CH$LINK: CAS 34598-33-9 CH$LINK: INCHIKEY JZRCRCFPVAXHHQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000262; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty acids and conjugates AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011201.txt b/BAFG/MSBNK-BAFG-CSL23111011201.txt index 097951299fb..41de17a9d33 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011201.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011201.txt @@ -15,6 +15,7 @@ CH$SMILES: C(CC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(=O)O CH$IUPAC: InChI=1S/C11H5F17O2/c12-4(13,2-1-3(29)30)5(14,15)6(16,17)7(18,19)8(20,21)9(22,23)10(24,25)11(26,27)28/h1-2H2,(H,29,30) CH$LINK: CAS 34598-33-9 CH$LINK: INCHIKEY JZRCRCFPVAXHHQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000262; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty acids and conjugates AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011202.txt b/BAFG/MSBNK-BAFG-CSL23111011202.txt index fc991bddfa8..18bb7cc4bf1 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011202.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011202.txt @@ -15,6 +15,7 @@ CH$SMILES: C(CC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(=O)O CH$IUPAC: InChI=1S/C11H5F17O2/c12-4(13,2-1-3(29)30)5(14,15)6(16,17)7(18,19)8(20,21)9(22,23)10(24,25)11(26,27)28/h1-2H2,(H,29,30) CH$LINK: CAS 34598-33-9 CH$LINK: INCHIKEY JZRCRCFPVAXHHQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000262; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty acids and conjugates AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011203.txt b/BAFG/MSBNK-BAFG-CSL23111011203.txt index 5baffb6b0da..24c99f53386 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011203.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011203.txt @@ -15,6 +15,7 @@ CH$SMILES: C(CC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(=O)O CH$IUPAC: InChI=1S/C11H5F17O2/c12-4(13,2-1-3(29)30)5(14,15)6(16,17)7(18,19)8(20,21)9(22,23)10(24,25)11(26,27)28/h1-2H2,(H,29,30) CH$LINK: CAS 34598-33-9 CH$LINK: INCHIKEY JZRCRCFPVAXHHQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000262; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty acids and conjugates AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011204.txt b/BAFG/MSBNK-BAFG-CSL23111011204.txt index 96664973fbc..a21afb349f5 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011204.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011204.txt @@ -15,6 +15,7 @@ CH$SMILES: C(CC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(=O)O CH$IUPAC: InChI=1S/C11H5F17O2/c12-4(13,2-1-3(29)30)5(14,15)6(16,17)7(18,19)8(20,21)9(22,23)10(24,25)11(26,27)28/h1-2H2,(H,29,30) CH$LINK: CAS 34598-33-9 CH$LINK: INCHIKEY JZRCRCFPVAXHHQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000262; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty acids and conjugates AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011205.txt b/BAFG/MSBNK-BAFG-CSL23111011205.txt index 3d104e3fdbd..3c3ec83d93e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011205.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011205.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C(=C1)C#N)NC(=O)C2=C(C(=NS2)Cl)Cl CH$IUPAC: InChI=1S/C11H5Cl2N3OS/c12-8-9(18-16-10(8)13)11(17)15-7-4-2-1-3-6(7)5-14/h1-4H,(H,15,17) CH$LINK: CAS 224049-04-1 CH$LINK: INCHIKEY WLPCAERCXQSYLQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011206.txt b/BAFG/MSBNK-BAFG-CSL23111011206.txt index db1b6f9a12b..6ad198f38b7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011206.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011206.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C(=C1)C#N)NC(=O)C2=C(C(=NS2)Cl)Cl CH$IUPAC: InChI=1S/C11H5Cl2N3OS/c12-8-9(18-16-10(8)13)11(17)15-7-4-2-1-3-6(7)5-14/h1-4H,(H,15,17) CH$LINK: CAS 224049-04-1 CH$LINK: INCHIKEY WLPCAERCXQSYLQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011207.txt b/BAFG/MSBNK-BAFG-CSL23111011207.txt index 7476eff8d37..7b09aa34996 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011207.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011207.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C(=C1)C#N)NC(=O)C2=C(C(=NS2)Cl)Cl CH$IUPAC: InChI=1S/C11H5Cl2N3OS/c12-8-9(18-16-10(8)13)11(17)15-7-4-2-1-3-6(7)5-14/h1-4H,(H,15,17) CH$LINK: CAS 224049-04-1 CH$LINK: INCHIKEY WLPCAERCXQSYLQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011208.txt b/BAFG/MSBNK-BAFG-CSL23111011208.txt index fbe6f58aa9e..3f96449c404 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011208.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011208.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C(=C1)C#N)NC(=O)C2=C(C(=NS2)Cl)Cl CH$IUPAC: InChI=1S/C11H5Cl2N3OS/c12-8-9(18-16-10(8)13)11(17)15-7-4-2-1-3-6(7)5-14/h1-4H,(H,15,17) CH$LINK: CAS 224049-04-1 CH$LINK: INCHIKEY WLPCAERCXQSYLQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011209.txt b/BAFG/MSBNK-BAFG-CSL23111011209.txt index 7b7339fbf03..c7e8a61f1ee 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011209.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011209.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C(=C1)C#N)NC(=O)C2=C(C(=NS2)Cl)Cl CH$IUPAC: InChI=1S/C11H5Cl2N3OS/c12-8-9(18-16-10(8)13)11(17)15-7-4-2-1-3-6(7)5-14/h1-4H,(H,15,17) CH$LINK: CAS 224049-04-1 CH$LINK: INCHIKEY WLPCAERCXQSYLQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011210.txt b/BAFG/MSBNK-BAFG-CSL23111011210.txt index 57143e16266..2f94beb55ac 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011210.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011210.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C(=C1)C#N)NC(=O)C2=C(C(=NS2)Cl)Cl CH$IUPAC: InChI=1S/C11H5Cl2N3OS/c12-8-9(18-16-10(8)13)11(17)15-7-4-2-1-3-6(7)5-14/h1-4H,(H,15,17) CH$LINK: CAS 224049-04-1 CH$LINK: INCHIKEY WLPCAERCXQSYLQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011211.txt b/BAFG/MSBNK-BAFG-CSL23111011211.txt index e126dd1c4e8..20ab51bd010 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011211.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011211.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C(=C1)C#N)NC(=O)C2=C(C(=NS2)Cl)Cl CH$IUPAC: InChI=1S/C11H5Cl2N3OS/c12-8-9(18-16-10(8)13)11(17)15-7-4-2-1-3-6(7)5-14/h1-4H,(H,15,17) CH$LINK: CAS 224049-04-1 CH$LINK: INCHIKEY WLPCAERCXQSYLQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011212.txt b/BAFG/MSBNK-BAFG-CSL23111011212.txt index 53123816d53..2fa0b95a467 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011212.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011212.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C(=C1)C#N)NC(=O)C2=C(C(=NS2)Cl)Cl CH$IUPAC: InChI=1S/C11H5Cl2N3OS/c12-8-9(18-16-10(8)13)11(17)15-7-4-2-1-3-6(7)5-14/h1-4H,(H,15,17) CH$LINK: CAS 224049-04-1 CH$LINK: INCHIKEY WLPCAERCXQSYLQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011213.txt b/BAFG/MSBNK-BAFG-CSL23111011213.txt index 271c70d077a..70a88fe2381 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011213.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011213.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C(=C1)C#N)NC(=O)C2=C(C(=NS2)Cl)Cl CH$IUPAC: InChI=1S/C11H5Cl2N3OS/c12-8-9(18-16-10(8)13)11(17)15-7-4-2-1-3-6(7)5-14/h1-4H,(H,15,17) CH$LINK: CAS 224049-04-1 CH$LINK: INCHIKEY WLPCAERCXQSYLQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011214.txt b/BAFG/MSBNK-BAFG-CSL23111011214.txt index 66c22956167..21f58da76e4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011214.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011214.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C(=C1)C#N)NC(=O)C2=C(C(=NS2)Cl)Cl CH$IUPAC: InChI=1S/C11H5Cl2N3OS/c12-8-9(18-16-10(8)13)11(17)15-7-4-2-1-3-6(7)5-14/h1-4H,(H,15,17) CH$LINK: CAS 224049-04-1 CH$LINK: INCHIKEY WLPCAERCXQSYLQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011215.txt b/BAFG/MSBNK-BAFG-CSL23111011215.txt index 0657efd0c93..f4c97d837a2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011215.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011215.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C(=C1)C#N)NC(=O)C2=C(C(=NS2)Cl)Cl CH$IUPAC: InChI=1S/C11H5Cl2N3OS/c12-8-9(18-16-10(8)13)11(17)15-7-4-2-1-3-6(7)5-14/h1-4H,(H,15,17) CH$LINK: CAS 224049-04-1 CH$LINK: INCHIKEY WLPCAERCXQSYLQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011216.txt b/BAFG/MSBNK-BAFG-CSL23111011216.txt index 93cc5586499..16ae93c0b5a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011216.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011216.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C(=C1)C#N)NC(=O)C2=C(C(=NS2)Cl)Cl CH$IUPAC: InChI=1S/C11H5Cl2N3OS/c12-8-9(18-16-10(8)13)11(17)15-7-4-2-1-3-6(7)5-14/h1-4H,(H,15,17) CH$LINK: CAS 224049-04-1 CH$LINK: INCHIKEY WLPCAERCXQSYLQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011217.txt b/BAFG/MSBNK-BAFG-CSL23111011217.txt index 543056a0322..f45dabc77c2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011217.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011217.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C(=C1)C#N)NC(=O)C2=C(C(=NS2)Cl)Cl CH$IUPAC: InChI=1S/C11H5Cl2N3OS/c12-8-9(18-16-10(8)13)11(17)15-7-4-2-1-3-6(7)5-14/h1-4H,(H,15,17) CH$LINK: CAS 224049-04-1 CH$LINK: INCHIKEY WLPCAERCXQSYLQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011218.txt b/BAFG/MSBNK-BAFG-CSL23111011218.txt index 493ced85e52..da9276c2f58 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011218.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011218.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C(=C1)C#N)NC(=O)C2=C(C(=NS2)Cl)Cl CH$IUPAC: InChI=1S/C11H5Cl2N3OS/c12-8-9(18-16-10(8)13)11(17)15-7-4-2-1-3-6(7)5-14/h1-4H,(H,15,17) CH$LINK: CAS 224049-04-1 CH$LINK: INCHIKEY WLPCAERCXQSYLQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011219.txt b/BAFG/MSBNK-BAFG-CSL23111011219.txt index 073731b2e64..4c1e71929ad 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011219.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011219.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C(=C1)C#N)NC(=O)C2=C(C(=NS2)Cl)Cl CH$IUPAC: InChI=1S/C11H5Cl2N3OS/c12-8-9(18-16-10(8)13)11(17)15-7-4-2-1-3-6(7)5-14/h1-4H,(H,15,17) CH$LINK: CAS 224049-04-1 CH$LINK: INCHIKEY WLPCAERCXQSYLQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011220.txt b/BAFG/MSBNK-BAFG-CSL23111011220.txt index 94d9b140174..421ab10279f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011220.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011220.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C(=C1)C#N)NC(=O)C2=C(C(=NS2)Cl)Cl CH$IUPAC: InChI=1S/C11H5Cl2N3OS/c12-8-9(18-16-10(8)13)11(17)15-7-4-2-1-3-6(7)5-14/h1-4H,(H,15,17) CH$LINK: CAS 224049-04-1 CH$LINK: INCHIKEY WLPCAERCXQSYLQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011221.txt b/BAFG/MSBNK-BAFG-CSL23111011221.txt index 2fe20b1b2ea..d97cfba6546 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011221.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011221.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1cc2OC(=O)C=Cc2cc1O CH$IUPAC: InChI=1S/C9H6O4/c10-6-3-5-1-2-9(12)13-8(5)4-7(6)11/h1-4,10-11H CH$LINK: CAS 305-01-1 CH$LINK: INCHIKEY ILEDWLMCKZNDJK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002908; Organic compounds; Phenylpropanoids and polyketides; Coumarins and derivatives; Hydroxycoumarins AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011222.txt b/BAFG/MSBNK-BAFG-CSL23111011222.txt index 50f0c172eaf..c26c0ba9e76 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011222.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011222.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1cc2OC(=O)C=Cc2cc1O CH$IUPAC: InChI=1S/C9H6O4/c10-6-3-5-1-2-9(12)13-8(5)4-7(6)11/h1-4,10-11H CH$LINK: CAS 305-01-1 CH$LINK: INCHIKEY ILEDWLMCKZNDJK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002908; Organic compounds; Phenylpropanoids and polyketides; Coumarins and derivatives; Hydroxycoumarins AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011223.txt b/BAFG/MSBNK-BAFG-CSL23111011223.txt index 63c781e08d2..0a5e4d9bac3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011223.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011223.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1cc2OC(=O)C=Cc2cc1O CH$IUPAC: InChI=1S/C9H6O4/c10-6-3-5-1-2-9(12)13-8(5)4-7(6)11/h1-4,10-11H CH$LINK: CAS 305-01-1 CH$LINK: INCHIKEY ILEDWLMCKZNDJK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002908; Organic compounds; Phenylpropanoids and polyketides; Coumarins and derivatives; Hydroxycoumarins AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011224.txt b/BAFG/MSBNK-BAFG-CSL23111011224.txt index 0c275b19ff9..5c42ff56811 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011224.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011224.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1cc2OC(=O)C=Cc2cc1O CH$IUPAC: InChI=1S/C9H6O4/c10-6-3-5-1-2-9(12)13-8(5)4-7(6)11/h1-4,10-11H CH$LINK: CAS 305-01-1 CH$LINK: INCHIKEY ILEDWLMCKZNDJK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002908; Organic compounds; Phenylpropanoids and polyketides; Coumarins and derivatives; Hydroxycoumarins AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011225.txt b/BAFG/MSBNK-BAFG-CSL23111011225.txt index 5f74ac3933f..206c8c0b544 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011225.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011225.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1cc2OC(=O)C=Cc2cc1O CH$IUPAC: InChI=1S/C9H6O4/c10-6-3-5-1-2-9(12)13-8(5)4-7(6)11/h1-4,10-11H CH$LINK: CAS 305-01-1 CH$LINK: INCHIKEY ILEDWLMCKZNDJK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002908; Organic compounds; Phenylpropanoids and polyketides; Coumarins and derivatives; Hydroxycoumarins AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011226.txt b/BAFG/MSBNK-BAFG-CSL23111011226.txt index da961aa05d5..9dcbcf6a0c4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011226.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011226.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1cc2OC(=O)C=Cc2cc1O CH$IUPAC: InChI=1S/C9H6O4/c10-6-3-5-1-2-9(12)13-8(5)4-7(6)11/h1-4,10-11H CH$LINK: CAS 305-01-1 CH$LINK: INCHIKEY ILEDWLMCKZNDJK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002908; Organic compounds; Phenylpropanoids and polyketides; Coumarins and derivatives; Hydroxycoumarins AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011227.txt b/BAFG/MSBNK-BAFG-CSL23111011227.txt index 1d774dc2327..8e799c59bae 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011227.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011227.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1cc2OC(=O)C=Cc2cc1O CH$IUPAC: InChI=1S/C9H6O4/c10-6-3-5-1-2-9(12)13-8(5)4-7(6)11/h1-4,10-11H CH$LINK: CAS 305-01-1 CH$LINK: INCHIKEY ILEDWLMCKZNDJK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002908; Organic compounds; Phenylpropanoids and polyketides; Coumarins and derivatives; Hydroxycoumarins AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011228.txt b/BAFG/MSBNK-BAFG-CSL23111011228.txt index 9ef91f93b46..f128bea32d6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011228.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011228.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1cc2OC(=O)C=Cc2cc1O CH$IUPAC: InChI=1S/C9H6O4/c10-6-3-5-1-2-9(12)13-8(5)4-7(6)11/h1-4,10-11H CH$LINK: CAS 305-01-1 CH$LINK: INCHIKEY ILEDWLMCKZNDJK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002908; Organic compounds; Phenylpropanoids and polyketides; Coumarins and derivatives; Hydroxycoumarins AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011229.txt b/BAFG/MSBNK-BAFG-CSL23111011229.txt index 490b4965962..c9465cec9ce 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011229.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011229.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1cc2OC(=O)C=Cc2cc1O CH$IUPAC: InChI=1S/C9H6O4/c10-6-3-5-1-2-9(12)13-8(5)4-7(6)11/h1-4,10-11H CH$LINK: CAS 305-01-1 CH$LINK: INCHIKEY ILEDWLMCKZNDJK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002908; Organic compounds; Phenylpropanoids and polyketides; Coumarins and derivatives; Hydroxycoumarins AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011230.txt b/BAFG/MSBNK-BAFG-CSL23111011230.txt index a41e6643fee..a98ce821bc0 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011230.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011230.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1cc2OC(=O)C=Cc2cc1O CH$IUPAC: InChI=1S/C9H6O4/c10-6-3-5-1-2-9(12)13-8(5)4-7(6)11/h1-4,10-11H CH$LINK: CAS 305-01-1 CH$LINK: INCHIKEY ILEDWLMCKZNDJK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002908; Organic compounds; Phenylpropanoids and polyketides; Coumarins and derivatives; Hydroxycoumarins AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011231.txt b/BAFG/MSBNK-BAFG-CSL23111011231.txt index cd937f5cf29..feb40e72833 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011231.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011231.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1cc2OC(=O)C=Cc2cc1O CH$IUPAC: InChI=1S/C9H6O4/c10-6-3-5-1-2-9(12)13-8(5)4-7(6)11/h1-4,10-11H CH$LINK: CAS 305-01-1 CH$LINK: INCHIKEY ILEDWLMCKZNDJK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002908; Organic compounds; Phenylpropanoids and polyketides; Coumarins and derivatives; Hydroxycoumarins AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011232.txt b/BAFG/MSBNK-BAFG-CSL23111011232.txt index 256e85a2fc7..461fddcfa39 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011232.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011232.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1cc2OC(=O)C=Cc2cc1O CH$IUPAC: InChI=1S/C9H6O4/c10-6-3-5-1-2-9(12)13-8(5)4-7(6)11/h1-4,10-11H CH$LINK: CAS 305-01-1 CH$LINK: INCHIKEY ILEDWLMCKZNDJK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002908; Organic compounds; Phenylpropanoids and polyketides; Coumarins and derivatives; Hydroxycoumarins AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011233.txt b/BAFG/MSBNK-BAFG-CSL23111011233.txt index df92a944c13..a8787625cc8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011233.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011233.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1cc2OC(=O)C=Cc2cc1O CH$IUPAC: InChI=1S/C9H6O4/c10-6-3-5-1-2-9(12)13-8(5)4-7(6)11/h1-4,10-11H CH$LINK: CAS 305-01-1 CH$LINK: INCHIKEY ILEDWLMCKZNDJK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002908; Organic compounds; Phenylpropanoids and polyketides; Coumarins and derivatives; Hydroxycoumarins AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011234.txt b/BAFG/MSBNK-BAFG-CSL23111011234.txt index 1f84a2b9ba4..ba3fd90621a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011234.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011234.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1cc2OC(=O)C=Cc2cc1O CH$IUPAC: InChI=1S/C9H6O4/c10-6-3-5-1-2-9(12)13-8(5)4-7(6)11/h1-4,10-11H CH$LINK: CAS 305-01-1 CH$LINK: INCHIKEY ILEDWLMCKZNDJK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002908; Organic compounds; Phenylpropanoids and polyketides; Coumarins and derivatives; Hydroxycoumarins AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011235.txt b/BAFG/MSBNK-BAFG-CSL23111011235.txt index 33b96d0a280..d2ca58f2434 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011235.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011235.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1cc2OC(=O)C=Cc2cc1O CH$IUPAC: InChI=1S/C9H6O4/c10-6-3-5-1-2-9(12)13-8(5)4-7(6)11/h1-4,10-11H CH$LINK: CAS 305-01-1 CH$LINK: INCHIKEY ILEDWLMCKZNDJK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002908; Organic compounds; Phenylpropanoids and polyketides; Coumarins and derivatives; Hydroxycoumarins AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011236.txt b/BAFG/MSBNK-BAFG-CSL23111011236.txt index 614bb3ddb3e..209bc0013b8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011236.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011236.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1cc2OC(=O)C=Cc2cc1O CH$IUPAC: InChI=1S/C9H6O4/c10-6-3-5-1-2-9(12)13-8(5)4-7(6)11/h1-4,10-11H CH$LINK: CAS 305-01-1 CH$LINK: INCHIKEY ILEDWLMCKZNDJK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002908; Organic compounds; Phenylpropanoids and polyketides; Coumarins and derivatives; Hydroxycoumarins AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011237.txt b/BAFG/MSBNK-BAFG-CSL23111011237.txt index 6ffc2f16c31..a4a3ed53466 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011237.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011237.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCC1C(=O)N(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C19H20N2O2/c1-2-3-14-17-18(22)20(15-10-6-4-7-11-15)21(19(17)23)16-12-8-5-9-13-16/h4-13,17H,2-3,14H2,1H3 CH$LINK: CAS 50-33-9 CH$LINK: INCHIKEY VYMDGNCVAMGZFE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011238.txt b/BAFG/MSBNK-BAFG-CSL23111011238.txt index c84ee422295..f544c81aa33 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011238.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011238.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCC1C(=O)N(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C19H20N2O2/c1-2-3-14-17-18(22)20(15-10-6-4-7-11-15)21(19(17)23)16-12-8-5-9-13-16/h4-13,17H,2-3,14H2,1H3 CH$LINK: CAS 50-33-9 CH$LINK: INCHIKEY VYMDGNCVAMGZFE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011239.txt b/BAFG/MSBNK-BAFG-CSL23111011239.txt index f9b04a16137..c424e8d8bea 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011239.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011239.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCC1C(=O)N(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C19H20N2O2/c1-2-3-14-17-18(22)20(15-10-6-4-7-11-15)21(19(17)23)16-12-8-5-9-13-16/h4-13,17H,2-3,14H2,1H3 CH$LINK: CAS 50-33-9 CH$LINK: INCHIKEY VYMDGNCVAMGZFE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011240.txt b/BAFG/MSBNK-BAFG-CSL23111011240.txt index 61a5219bad5..e2306a94fdd 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011240.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011240.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCC1C(=O)N(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C19H20N2O2/c1-2-3-14-17-18(22)20(15-10-6-4-7-11-15)21(19(17)23)16-12-8-5-9-13-16/h4-13,17H,2-3,14H2,1H3 CH$LINK: CAS 50-33-9 CH$LINK: INCHIKEY VYMDGNCVAMGZFE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011241.txt b/BAFG/MSBNK-BAFG-CSL23111011241.txt index e749a1d29bc..083ef7e3e83 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011241.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011241.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCC1C(=O)N(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C19H20N2O2/c1-2-3-14-17-18(22)20(15-10-6-4-7-11-15)21(19(17)23)16-12-8-5-9-13-16/h4-13,17H,2-3,14H2,1H3 CH$LINK: CAS 50-33-9 CH$LINK: INCHIKEY VYMDGNCVAMGZFE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011242.txt b/BAFG/MSBNK-BAFG-CSL23111011242.txt index 98f2af9e10b..dc5af7abbda 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011242.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011242.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCC1C(=O)N(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C19H20N2O2/c1-2-3-14-17-18(22)20(15-10-6-4-7-11-15)21(19(17)23)16-12-8-5-9-13-16/h4-13,17H,2-3,14H2,1H3 CH$LINK: CAS 50-33-9 CH$LINK: INCHIKEY VYMDGNCVAMGZFE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011243.txt b/BAFG/MSBNK-BAFG-CSL23111011243.txt index 6707aecf82b..bbd6d296697 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011243.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011243.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCC1C(=O)N(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C19H20N2O2/c1-2-3-14-17-18(22)20(15-10-6-4-7-11-15)21(19(17)23)16-12-8-5-9-13-16/h4-13,17H,2-3,14H2,1H3 CH$LINK: CAS 50-33-9 CH$LINK: INCHIKEY VYMDGNCVAMGZFE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011244.txt b/BAFG/MSBNK-BAFG-CSL23111011244.txt index 1cbba8b0abd..608f587a358 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011244.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011244.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCC1C(=O)N(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C19H20N2O2/c1-2-3-14-17-18(22)20(15-10-6-4-7-11-15)21(19(17)23)16-12-8-5-9-13-16/h4-13,17H,2-3,14H2,1H3 CH$LINK: CAS 50-33-9 CH$LINK: INCHIKEY VYMDGNCVAMGZFE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011245.txt b/BAFG/MSBNK-BAFG-CSL23111011245.txt index 94cd5208a3c..b4e92ac0bb9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011245.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011245.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCC1C(=O)N(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C19H20N2O2/c1-2-3-14-17-18(22)20(15-10-6-4-7-11-15)21(19(17)23)16-12-8-5-9-13-16/h4-13,17H,2-3,14H2,1H3 CH$LINK: CAS 50-33-9 CH$LINK: INCHIKEY VYMDGNCVAMGZFE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011246.txt b/BAFG/MSBNK-BAFG-CSL23111011246.txt index 7fc9152ac7f..fd3c6279878 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011246.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011246.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCC1C(=O)N(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C19H20N2O2/c1-2-3-14-17-18(22)20(15-10-6-4-7-11-15)21(19(17)23)16-12-8-5-9-13-16/h4-13,17H,2-3,14H2,1H3 CH$LINK: CAS 50-33-9 CH$LINK: INCHIKEY VYMDGNCVAMGZFE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011247.txt b/BAFG/MSBNK-BAFG-CSL23111011247.txt index 8d2e77422e1..da65685cee6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011247.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011247.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCC1C(=O)N(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C19H20N2O2/c1-2-3-14-17-18(22)20(15-10-6-4-7-11-15)21(19(17)23)16-12-8-5-9-13-16/h4-13,17H,2-3,14H2,1H3 CH$LINK: CAS 50-33-9 CH$LINK: INCHIKEY VYMDGNCVAMGZFE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011248.txt b/BAFG/MSBNK-BAFG-CSL23111011248.txt index 7a87ac00a99..866ade7de0b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011248.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011248.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCC1C(=O)N(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C19H20N2O2/c1-2-3-14-17-18(22)20(15-10-6-4-7-11-15)21(19(17)23)16-12-8-5-9-13-16/h4-13,17H,2-3,14H2,1H3 CH$LINK: CAS 50-33-9 CH$LINK: INCHIKEY VYMDGNCVAMGZFE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011249.txt b/BAFG/MSBNK-BAFG-CSL23111011249.txt index eba66f7675f..fc1eb7ed967 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011249.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011249.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCC1C(=O)N(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C19H20N2O2/c1-2-3-14-17-18(22)20(15-10-6-4-7-11-15)21(19(17)23)16-12-8-5-9-13-16/h4-13,17H,2-3,14H2,1H3 CH$LINK: CAS 50-33-9 CH$LINK: INCHIKEY VYMDGNCVAMGZFE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011250.txt b/BAFG/MSBNK-BAFG-CSL23111011250.txt index 98228bfe7c8..b172f3706e2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011250.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011250.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCC1C(=O)N(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C19H20N2O2/c1-2-3-14-17-18(22)20(15-10-6-4-7-11-15)21(19(17)23)16-12-8-5-9-13-16/h4-13,17H,2-3,14H2,1H3 CH$LINK: CAS 50-33-9 CH$LINK: INCHIKEY VYMDGNCVAMGZFE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011251.txt b/BAFG/MSBNK-BAFG-CSL23111011251.txt index 08d3727a693..f11701f4b66 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011251.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011251.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCC1C(=O)N(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C19H20N2O2/c1-2-3-14-17-18(22)20(15-10-6-4-7-11-15)21(19(17)23)16-12-8-5-9-13-16/h4-13,17H,2-3,14H2,1H3 CH$LINK: CAS 50-33-9 CH$LINK: INCHIKEY VYMDGNCVAMGZFE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011252.txt b/BAFG/MSBNK-BAFG-CSL23111011252.txt index 43f4769c472..4d55a8d4a48 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011252.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011252.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCC1C(=O)N(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C19H20N2O2/c1-2-3-14-17-18(22)20(15-10-6-4-7-11-15)21(19(17)23)16-12-8-5-9-13-16/h4-13,17H,2-3,14H2,1H3 CH$LINK: CAS 50-33-9 CH$LINK: INCHIKEY VYMDGNCVAMGZFE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011253.txt b/BAFG/MSBNK-BAFG-CSL23111011253.txt index 864bfd5cfa7..eb4b0f6841c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011253.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011253.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C=NC2=C1NC(=O)NC2=O CH$IUPAC: InChI=1S/C6H6N4O2/c1-10-2-7-3-4(10)8-6(12)9-5(3)11/h2H,1H3,(H2,8,9,11,12) CH$LINK: CAS 1198-33-0 CH$LINK: INCHIKEY DHNIKYWYTSMDDA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011254.txt b/BAFG/MSBNK-BAFG-CSL23111011254.txt index 1041fff2de7..6a129b20c5c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011254.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011254.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C=NC2=C1NC(=O)NC2=O CH$IUPAC: InChI=1S/C6H6N4O2/c1-10-2-7-3-4(10)8-6(12)9-5(3)11/h2H,1H3,(H2,8,9,11,12) CH$LINK: CAS 1198-33-0 CH$LINK: INCHIKEY DHNIKYWYTSMDDA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011255.txt b/BAFG/MSBNK-BAFG-CSL23111011255.txt index 678c1b64046..eba6a442cbc 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011255.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011255.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C=NC2=C1NC(=O)NC2=O CH$IUPAC: InChI=1S/C6H6N4O2/c1-10-2-7-3-4(10)8-6(12)9-5(3)11/h2H,1H3,(H2,8,9,11,12) CH$LINK: CAS 1198-33-0 CH$LINK: INCHIKEY DHNIKYWYTSMDDA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011256.txt b/BAFG/MSBNK-BAFG-CSL23111011256.txt index b3e252da5aa..0ac8eb96c0c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011256.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011256.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCOP(=O)(O)OCCCC CH$IUPAC: InChI=1S/C8H19O4P/c1-3-5-7-11-13(9,10)12-8-6-4-2/h3-8H2,1-2H3,(H,9,10) CH$LINK: CAS 107-66-4 CH$LINK: INCHIKEY JYFHYPJRHGVZDY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011257.txt b/BAFG/MSBNK-BAFG-CSL23111011257.txt index 1bc9ce9438e..c983f8c1522 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011257.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011257.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCOP(=O)(O)OCCCC CH$IUPAC: InChI=1S/C8H19O4P/c1-3-5-7-11-13(9,10)12-8-6-4-2/h3-8H2,1-2H3,(H,9,10) CH$LINK: CAS 107-66-4 CH$LINK: INCHIKEY JYFHYPJRHGVZDY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011258.txt b/BAFG/MSBNK-BAFG-CSL23111011258.txt index 2d67bc02559..cfc3dab4fa8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011258.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011258.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCOP(=O)(O)OCCCC CH$IUPAC: InChI=1S/C8H19O4P/c1-3-5-7-11-13(9,10)12-8-6-4-2/h3-8H2,1-2H3,(H,9,10) CH$LINK: CAS 107-66-4 CH$LINK: INCHIKEY JYFHYPJRHGVZDY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011259.txt b/BAFG/MSBNK-BAFG-CSL23111011259.txt index 486bb805bf7..b828f700a6c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011259.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011259.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCOP(=O)(O)OCCCC CH$IUPAC: InChI=1S/C8H19O4P/c1-3-5-7-11-13(9,10)12-8-6-4-2/h3-8H2,1-2H3,(H,9,10) CH$LINK: CAS 107-66-4 CH$LINK: INCHIKEY JYFHYPJRHGVZDY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011260.txt b/BAFG/MSBNK-BAFG-CSL23111011260.txt index 9bc466393a9..92b4b15d6cb 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011260.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011260.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCOP(=O)(O)OCCCC CH$IUPAC: InChI=1S/C8H19O4P/c1-3-5-7-11-13(9,10)12-8-6-4-2/h3-8H2,1-2H3,(H,9,10) CH$LINK: CAS 107-66-4 CH$LINK: INCHIKEY JYFHYPJRHGVZDY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011261.txt b/BAFG/MSBNK-BAFG-CSL23111011261.txt index e80014923d8..dd0f005a0db 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011261.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011261.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCOP(=O)(O)OCCCC CH$IUPAC: InChI=1S/C8H19O4P/c1-3-5-7-11-13(9,10)12-8-6-4-2/h3-8H2,1-2H3,(H,9,10) CH$LINK: CAS 107-66-4 CH$LINK: INCHIKEY JYFHYPJRHGVZDY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011262.txt b/BAFG/MSBNK-BAFG-CSL23111011262.txt index 7158fdd4f0f..fed753c9a2a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011262.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011262.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCOP(=O)(O)OCCCC CH$IUPAC: InChI=1S/C8H19O4P/c1-3-5-7-11-13(9,10)12-8-6-4-2/h3-8H2,1-2H3,(H,9,10) CH$LINK: CAS 107-66-4 CH$LINK: INCHIKEY JYFHYPJRHGVZDY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011263.txt b/BAFG/MSBNK-BAFG-CSL23111011263.txt index 8e7ea49c2c8..87f926b29f7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011263.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011263.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCOP(=O)(O)OCCCC CH$IUPAC: InChI=1S/C8H19O4P/c1-3-5-7-11-13(9,10)12-8-6-4-2/h3-8H2,1-2H3,(H,9,10) CH$LINK: CAS 107-66-4 CH$LINK: INCHIKEY JYFHYPJRHGVZDY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011264.txt b/BAFG/MSBNK-BAFG-CSL23111011264.txt index 7eccf72c158..30ca8657a26 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011264.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011264.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCOP(=O)(O)OCCCC CH$IUPAC: InChI=1S/C8H19O4P/c1-3-5-7-11-13(9,10)12-8-6-4-2/h3-8H2,1-2H3,(H,9,10) CH$LINK: CAS 107-66-4 CH$LINK: INCHIKEY JYFHYPJRHGVZDY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011265.txt b/BAFG/MSBNK-BAFG-CSL23111011265.txt index 2f06df4762e..2f65e91dfb1 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011265.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011265.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCOP(=O)(O)OCCCC CH$IUPAC: InChI=1S/C8H19O4P/c1-3-5-7-11-13(9,10)12-8-6-4-2/h3-8H2,1-2H3,(H,9,10) CH$LINK: CAS 107-66-4 CH$LINK: INCHIKEY JYFHYPJRHGVZDY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011266.txt b/BAFG/MSBNK-BAFG-CSL23111011266.txt index de4280eb3e8..4409df65f18 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011266.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011266.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCOP(=O)(O)OCCCC CH$IUPAC: InChI=1S/C8H19O4P/c1-3-5-7-11-13(9,10)12-8-6-4-2/h3-8H2,1-2H3,(H,9,10) CH$LINK: CAS 107-66-4 CH$LINK: INCHIKEY JYFHYPJRHGVZDY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011267.txt b/BAFG/MSBNK-BAFG-CSL23111011267.txt index 389aa851e89..8025f4a31eb 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011267.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011267.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCOP(=O)(O)OCCCC CH$IUPAC: InChI=1S/C8H19O4P/c1-3-5-7-11-13(9,10)12-8-6-4-2/h3-8H2,1-2H3,(H,9,10) CH$LINK: CAS 107-66-4 CH$LINK: INCHIKEY JYFHYPJRHGVZDY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011268.txt b/BAFG/MSBNK-BAFG-CSL23111011268.txt index 6f4217c82bc..328ee62cb93 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011268.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011268.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCOP(=O)(O)OCCCC CH$IUPAC: InChI=1S/C8H19O4P/c1-3-5-7-11-13(9,10)12-8-6-4-2/h3-8H2,1-2H3,(H,9,10) CH$LINK: CAS 107-66-4 CH$LINK: INCHIKEY JYFHYPJRHGVZDY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011269.txt b/BAFG/MSBNK-BAFG-CSL23111011269.txt index df76ef6b2fd..f39736db707 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011269.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011269.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCOP(=O)(O)OCCCC CH$IUPAC: InChI=1S/C8H19O4P/c1-3-5-7-11-13(9,10)12-8-6-4-2/h3-8H2,1-2H3,(H,9,10) CH$LINK: CAS 107-66-4 CH$LINK: INCHIKEY JYFHYPJRHGVZDY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011270.txt b/BAFG/MSBNK-BAFG-CSL23111011270.txt index 0899057ff1b..35aac26b102 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011270.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011270.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCOP(=O)(O)OCCCC CH$IUPAC: InChI=1S/C8H19O4P/c1-3-5-7-11-13(9,10)12-8-6-4-2/h3-8H2,1-2H3,(H,9,10) CH$LINK: CAS 107-66-4 CH$LINK: INCHIKEY JYFHYPJRHGVZDY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011271.txt b/BAFG/MSBNK-BAFG-CSL23111011271.txt index be46b3484cd..fde70c7e026 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011271.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011271.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCOP(=O)(O)OCCCC CH$IUPAC: InChI=1S/C8H19O4P/c1-3-5-7-11-13(9,10)12-8-6-4-2/h3-8H2,1-2H3,(H,9,10) CH$LINK: CAS 107-66-4 CH$LINK: INCHIKEY JYFHYPJRHGVZDY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011272.txt b/BAFG/MSBNK-BAFG-CSL23111011272.txt index 1b8cae96eeb..00bf3e0ff40 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011272.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011272.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)C(CCC1=CC=CC=C1)NC(C)C(=O)N2C3CCCC3CC2C(=O)O CH$IUPAC: InChI=1S/C23H32N2O5/c1-3-30-23(29)18(13-12-16-8-5-4-6-9-16)24-15(2)21(26)25-19-11-7-10-17(19)14-20(25)22(27)28/h4-6,8-9,15,17-20,24H,3,7,10-14H2,1-2H3,(H,27,28) CH$LINK: CAS 87333-19-5 CH$LINK: INCHIKEY HDACQVRGBOVJII-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011273.txt b/BAFG/MSBNK-BAFG-CSL23111011273.txt index 3dd793bb1dc..e4eee9ede0f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011273.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011273.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)C(CCC1=CC=CC=C1)NC(C)C(=O)N2C3CCCC3CC2C(=O)O CH$IUPAC: InChI=1S/C23H32N2O5/c1-3-30-23(29)18(13-12-16-8-5-4-6-9-16)24-15(2)21(26)25-19-11-7-10-17(19)14-20(25)22(27)28/h4-6,8-9,15,17-20,24H,3,7,10-14H2,1-2H3,(H,27,28) CH$LINK: CAS 87333-19-5 CH$LINK: INCHIKEY HDACQVRGBOVJII-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011274.txt b/BAFG/MSBNK-BAFG-CSL23111011274.txt index d757bc1eb04..0a49a31106d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011274.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011274.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)C(CCC1=CC=CC=C1)NC(C)C(=O)N2C3CCCC3CC2C(=O)O CH$IUPAC: InChI=1S/C23H32N2O5/c1-3-30-23(29)18(13-12-16-8-5-4-6-9-16)24-15(2)21(26)25-19-11-7-10-17(19)14-20(25)22(27)28/h4-6,8-9,15,17-20,24H,3,7,10-14H2,1-2H3,(H,27,28) CH$LINK: CAS 87333-19-5 CH$LINK: INCHIKEY HDACQVRGBOVJII-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011275.txt b/BAFG/MSBNK-BAFG-CSL23111011275.txt index 93d8220fcaf..14f3056aaee 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011275.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011275.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)C(CCC1=CC=CC=C1)NC(C)C(=O)N2C3CCCC3CC2C(=O)O CH$IUPAC: InChI=1S/C23H32N2O5/c1-3-30-23(29)18(13-12-16-8-5-4-6-9-16)24-15(2)21(26)25-19-11-7-10-17(19)14-20(25)22(27)28/h4-6,8-9,15,17-20,24H,3,7,10-14H2,1-2H3,(H,27,28) CH$LINK: CAS 87333-19-5 CH$LINK: INCHIKEY HDACQVRGBOVJII-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011276.txt b/BAFG/MSBNK-BAFG-CSL23111011276.txt index 692df8eddf3..587c053201f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011276.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011276.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)C(CCC1=CC=CC=C1)NC(C)C(=O)N2C3CCCC3CC2C(=O)O CH$IUPAC: InChI=1S/C23H32N2O5/c1-3-30-23(29)18(13-12-16-8-5-4-6-9-16)24-15(2)21(26)25-19-11-7-10-17(19)14-20(25)22(27)28/h4-6,8-9,15,17-20,24H,3,7,10-14H2,1-2H3,(H,27,28) CH$LINK: CAS 87333-19-5 CH$LINK: INCHIKEY HDACQVRGBOVJII-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011277.txt b/BAFG/MSBNK-BAFG-CSL23111011277.txt index cae847dcba8..bfcf283b220 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011277.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011277.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)C(CCC1=CC=CC=C1)NC(C)C(=O)N2C3CCCC3CC2C(=O)O CH$IUPAC: InChI=1S/C23H32N2O5/c1-3-30-23(29)18(13-12-16-8-5-4-6-9-16)24-15(2)21(26)25-19-11-7-10-17(19)14-20(25)22(27)28/h4-6,8-9,15,17-20,24H,3,7,10-14H2,1-2H3,(H,27,28) CH$LINK: CAS 87333-19-5 CH$LINK: INCHIKEY HDACQVRGBOVJII-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011278.txt b/BAFG/MSBNK-BAFG-CSL23111011278.txt index 83d33301d63..24a8e165cfe 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011278.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011278.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)C(CCC1=CC=CC=C1)NC(C)C(=O)N2C3CCCC3CC2C(=O)O CH$IUPAC: InChI=1S/C23H32N2O5/c1-3-30-23(29)18(13-12-16-8-5-4-6-9-16)24-15(2)21(26)25-19-11-7-10-17(19)14-20(25)22(27)28/h4-6,8-9,15,17-20,24H,3,7,10-14H2,1-2H3,(H,27,28) CH$LINK: CAS 87333-19-5 CH$LINK: INCHIKEY HDACQVRGBOVJII-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011279.txt b/BAFG/MSBNK-BAFG-CSL23111011279.txt index 1ea296487c3..a988a5e66ad 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011279.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011279.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)C(CCC1=CC=CC=C1)NC(C)C(=O)N2C3CCCC3CC2C(=O)O CH$IUPAC: InChI=1S/C23H32N2O5/c1-3-30-23(29)18(13-12-16-8-5-4-6-9-16)24-15(2)21(26)25-19-11-7-10-17(19)14-20(25)22(27)28/h4-6,8-9,15,17-20,24H,3,7,10-14H2,1-2H3,(H,27,28) CH$LINK: CAS 87333-19-5 CH$LINK: INCHIKEY HDACQVRGBOVJII-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011280.txt b/BAFG/MSBNK-BAFG-CSL23111011280.txt index 1a4078bffd8..8b99dac0524 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011280.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011280.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)C(CCC1=CC=CC=C1)NC(C)C(=O)N2C3CCCC3CC2C(=O)O CH$IUPAC: InChI=1S/C23H32N2O5/c1-3-30-23(29)18(13-12-16-8-5-4-6-9-16)24-15(2)21(26)25-19-11-7-10-17(19)14-20(25)22(27)28/h4-6,8-9,15,17-20,24H,3,7,10-14H2,1-2H3,(H,27,28) CH$LINK: CAS 87333-19-5 CH$LINK: INCHIKEY HDACQVRGBOVJII-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011281.txt b/BAFG/MSBNK-BAFG-CSL23111011281.txt index 088685cdbd8..d9e15089bcb 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011281.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011281.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)NC(=C3C=CC=CC3=O)N2 CH$IUPAC: InChI=1S/C13H10N2O/c16-12-8-4-1-5-9(12)13-14-10-6-2-3-7-11(10)15-13/h1-8,14-15H CH$LINK: CAS 2963-66-8 CH$LINK: INCHIKEY IOJWAAXMYYMGMG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011282.txt b/BAFG/MSBNK-BAFG-CSL23111011282.txt index c43244bb196..5704cfeec2e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011282.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011282.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)NC(=C3C=CC=CC3=O)N2 CH$IUPAC: InChI=1S/C13H10N2O/c16-12-8-4-1-5-9(12)13-14-10-6-2-3-7-11(10)15-13/h1-8,14-15H CH$LINK: CAS 2963-66-8 CH$LINK: INCHIKEY IOJWAAXMYYMGMG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011283.txt b/BAFG/MSBNK-BAFG-CSL23111011283.txt index b9f2f7d00ee..8e2acc1438c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011283.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011283.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)NC(=C3C=CC=CC3=O)N2 CH$IUPAC: InChI=1S/C13H10N2O/c16-12-8-4-1-5-9(12)13-14-10-6-2-3-7-11(10)15-13/h1-8,14-15H CH$LINK: CAS 2963-66-8 CH$LINK: INCHIKEY IOJWAAXMYYMGMG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011284.txt b/BAFG/MSBNK-BAFG-CSL23111011284.txt index 48bb698b590..ab571a62cf3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011284.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011284.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)NC(=C3C=CC=CC3=O)N2 CH$IUPAC: InChI=1S/C13H10N2O/c16-12-8-4-1-5-9(12)13-14-10-6-2-3-7-11(10)15-13/h1-8,14-15H CH$LINK: CAS 2963-66-8 CH$LINK: INCHIKEY IOJWAAXMYYMGMG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011285.txt b/BAFG/MSBNK-BAFG-CSL23111011285.txt index d41b5735fe4..02bc7a978ca 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011285.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011285.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)NC(=C3C=CC=CC3=O)N2 CH$IUPAC: InChI=1S/C13H10N2O/c16-12-8-4-1-5-9(12)13-14-10-6-2-3-7-11(10)15-13/h1-8,14-15H CH$LINK: CAS 2963-66-8 CH$LINK: INCHIKEY IOJWAAXMYYMGMG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011286.txt b/BAFG/MSBNK-BAFG-CSL23111011286.txt index 09327fff7f2..80aeed5d364 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011286.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011286.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)NC(=C3C=CC=CC3=O)N2 CH$IUPAC: InChI=1S/C13H10N2O/c16-12-8-4-1-5-9(12)13-14-10-6-2-3-7-11(10)15-13/h1-8,14-15H CH$LINK: CAS 2963-66-8 CH$LINK: INCHIKEY IOJWAAXMYYMGMG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011287.txt b/BAFG/MSBNK-BAFG-CSL23111011287.txt index 8b5f4a0779b..a337cd45a17 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011287.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011287.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)NC(=C3C=CC=CC3=O)N2 CH$IUPAC: InChI=1S/C13H10N2O/c16-12-8-4-1-5-9(12)13-14-10-6-2-3-7-11(10)15-13/h1-8,14-15H CH$LINK: CAS 2963-66-8 CH$LINK: INCHIKEY IOJWAAXMYYMGMG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011288.txt b/BAFG/MSBNK-BAFG-CSL23111011288.txt index 810dceb58b1..13fd5a8a51e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011288.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011288.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)NC(=C3C=CC=CC3=O)N2 CH$IUPAC: InChI=1S/C13H10N2O/c16-12-8-4-1-5-9(12)13-14-10-6-2-3-7-11(10)15-13/h1-8,14-15H CH$LINK: CAS 2963-66-8 CH$LINK: INCHIKEY IOJWAAXMYYMGMG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011289.txt b/BAFG/MSBNK-BAFG-CSL23111011289.txt index 1a892d2364f..3087d0cf821 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011289.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011289.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)NC(=C3C=CC=CC3=O)N2 CH$IUPAC: InChI=1S/C13H10N2O/c16-12-8-4-1-5-9(12)13-14-10-6-2-3-7-11(10)15-13/h1-8,14-15H CH$LINK: CAS 2963-66-8 CH$LINK: INCHIKEY IOJWAAXMYYMGMG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011290.txt b/BAFG/MSBNK-BAFG-CSL23111011290.txt index 6aa864c635c..ca133ee63c3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011290.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011290.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)NC(=C3C=CC=CC3=O)N2 CH$IUPAC: InChI=1S/C13H10N2O/c16-12-8-4-1-5-9(12)13-14-10-6-2-3-7-11(10)15-13/h1-8,14-15H CH$LINK: CAS 2963-66-8 CH$LINK: INCHIKEY IOJWAAXMYYMGMG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011291.txt b/BAFG/MSBNK-BAFG-CSL23111011291.txt index 3aaecc86a16..8868139d35e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011291.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011291.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)NC(=C3C=CC=CC3=O)N2 CH$IUPAC: InChI=1S/C13H10N2O/c16-12-8-4-1-5-9(12)13-14-10-6-2-3-7-11(10)15-13/h1-8,14-15H CH$LINK: CAS 2963-66-8 CH$LINK: INCHIKEY IOJWAAXMYYMGMG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011292.txt b/BAFG/MSBNK-BAFG-CSL23111011292.txt index e88fc329ef7..7103265d939 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011292.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011292.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)NC(=C3C=CC=CC3=O)N2 CH$IUPAC: InChI=1S/C13H10N2O/c16-12-8-4-1-5-9(12)13-14-10-6-2-3-7-11(10)15-13/h1-8,14-15H CH$LINK: CAS 2963-66-8 CH$LINK: INCHIKEY IOJWAAXMYYMGMG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011293.txt b/BAFG/MSBNK-BAFG-CSL23111011293.txt index b48824ab10d..2857add4216 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011293.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011293.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)NC(=C3C=CC=CC3=O)N2 CH$IUPAC: InChI=1S/C13H10N2O/c16-12-8-4-1-5-9(12)13-14-10-6-2-3-7-11(10)15-13/h1-8,14-15H CH$LINK: CAS 2963-66-8 CH$LINK: INCHIKEY IOJWAAXMYYMGMG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011294.txt b/BAFG/MSBNK-BAFG-CSL23111011294.txt index e367e5e6c44..076121db4ce 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011294.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011294.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)NC(=C3C=CC=CC3=O)N2 CH$IUPAC: InChI=1S/C13H10N2O/c16-12-8-4-1-5-9(12)13-14-10-6-2-3-7-11(10)15-13/h1-8,14-15H CH$LINK: CAS 2963-66-8 CH$LINK: INCHIKEY IOJWAAXMYYMGMG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011295.txt b/BAFG/MSBNK-BAFG-CSL23111011295.txt index 7dcf2f47607..c0680d16bf9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011295.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011295.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)NC(=C3C=CC=CC3=O)N2 CH$IUPAC: InChI=1S/C13H10N2O/c16-12-8-4-1-5-9(12)13-14-10-6-2-3-7-11(10)15-13/h1-8,14-15H CH$LINK: CAS 2963-66-8 CH$LINK: INCHIKEY IOJWAAXMYYMGMG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011296.txt b/BAFG/MSBNK-BAFG-CSL23111011296.txt index 2383a686764..b24fdc7b136 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011296.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011296.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)NC(=C3C=CC=CC3=O)N2 CH$IUPAC: InChI=1S/C13H10N2O/c16-12-8-4-1-5-9(12)13-14-10-6-2-3-7-11(10)15-13/h1-8,14-15H CH$LINK: CAS 2963-66-8 CH$LINK: INCHIKEY IOJWAAXMYYMGMG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011297.txt b/BAFG/MSBNK-BAFG-CSL23111011297.txt index fd80ec3f2fe..0d2506ea1ef 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011297.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011297.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C(Nc1ccccc1)Nc2ccccc2 CH$IUPAC: InChI=1S/C13H12N2O/c16-13(14-11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h1-10H,(H2,14,15,16) CH$LINK: CAS 102-07-8 CH$LINK: INCHIKEY GWEHVDNNLFDJLR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011298.txt b/BAFG/MSBNK-BAFG-CSL23111011298.txt index 44a0f3b2c17..bd94341b5bf 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011298.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011298.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C(Nc1ccccc1)Nc2ccccc2 CH$IUPAC: InChI=1S/C13H12N2O/c16-13(14-11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h1-10H,(H2,14,15,16) CH$LINK: CAS 102-07-8 CH$LINK: INCHIKEY GWEHVDNNLFDJLR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011299.txt b/BAFG/MSBNK-BAFG-CSL23111011299.txt index 7bd74e417b5..a86d1c10b9b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011299.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011299.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C(Nc1ccccc1)Nc2ccccc2 CH$IUPAC: InChI=1S/C13H12N2O/c16-13(14-11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h1-10H,(H2,14,15,16) CH$LINK: CAS 102-07-8 CH$LINK: INCHIKEY GWEHVDNNLFDJLR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011300.txt b/BAFG/MSBNK-BAFG-CSL23111011300.txt index 3748ddb9d32..8f6eec705a2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011300.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011300.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C(Nc1ccccc1)Nc2ccccc2 CH$IUPAC: InChI=1S/C13H12N2O/c16-13(14-11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h1-10H,(H2,14,15,16) CH$LINK: CAS 102-07-8 CH$LINK: INCHIKEY GWEHVDNNLFDJLR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011301.txt b/BAFG/MSBNK-BAFG-CSL23111011301.txt index 766f08a3fcf..fd11ba0a9fd 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011301.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011301.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C(Nc1ccccc1)Nc2ccccc2 CH$IUPAC: InChI=1S/C13H12N2O/c16-13(14-11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h1-10H,(H2,14,15,16) CH$LINK: CAS 102-07-8 CH$LINK: INCHIKEY GWEHVDNNLFDJLR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011302.txt b/BAFG/MSBNK-BAFG-CSL23111011302.txt index d0158be2974..d91825c9e08 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011302.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011302.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C(Nc1ccccc1)Nc2ccccc2 CH$IUPAC: InChI=1S/C13H12N2O/c16-13(14-11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h1-10H,(H2,14,15,16) CH$LINK: CAS 102-07-8 CH$LINK: INCHIKEY GWEHVDNNLFDJLR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011303.txt b/BAFG/MSBNK-BAFG-CSL23111011303.txt index 3436f2ff9a3..6e4104d5049 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011303.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011303.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C(Nc1ccccc1)Nc2ccccc2 CH$IUPAC: InChI=1S/C13H12N2O/c16-13(14-11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h1-10H,(H2,14,15,16) CH$LINK: CAS 102-07-8 CH$LINK: INCHIKEY GWEHVDNNLFDJLR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011304.txt b/BAFG/MSBNK-BAFG-CSL23111011304.txt index c9f809c34e0..26263b36b65 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011304.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011304.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C(Nc1ccccc1)Nc2ccccc2 CH$IUPAC: InChI=1S/C13H12N2O/c16-13(14-11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h1-10H,(H2,14,15,16) CH$LINK: CAS 102-07-8 CH$LINK: INCHIKEY GWEHVDNNLFDJLR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011305.txt b/BAFG/MSBNK-BAFG-CSL23111011305.txt index a1bb464f55f..0f2cfb20614 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011305.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011305.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C(Nc1ccccc1)Nc2ccccc2 CH$IUPAC: InChI=1S/C13H12N2O/c16-13(14-11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h1-10H,(H2,14,15,16) CH$LINK: CAS 102-07-8 CH$LINK: INCHIKEY GWEHVDNNLFDJLR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011306.txt b/BAFG/MSBNK-BAFG-CSL23111011306.txt index 644d20b485a..04c5edfd0e2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011306.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011306.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C(Nc1ccccc1)Nc2ccccc2 CH$IUPAC: InChI=1S/C13H12N2O/c16-13(14-11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h1-10H,(H2,14,15,16) CH$LINK: CAS 102-07-8 CH$LINK: INCHIKEY GWEHVDNNLFDJLR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011307.txt b/BAFG/MSBNK-BAFG-CSL23111011307.txt index 2829e1a6454..bd781878dae 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011307.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011307.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C(Nc1ccccc1)Nc2ccccc2 CH$IUPAC: InChI=1S/C13H12N2O/c16-13(14-11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h1-10H,(H2,14,15,16) CH$LINK: CAS 102-07-8 CH$LINK: INCHIKEY GWEHVDNNLFDJLR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011308.txt b/BAFG/MSBNK-BAFG-CSL23111011308.txt index a3039262fce..10bc652a0c3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011308.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011308.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C(Nc1ccccc1)Nc2ccccc2 CH$IUPAC: InChI=1S/C13H12N2O/c16-13(14-11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h1-10H,(H2,14,15,16) CH$LINK: CAS 102-07-8 CH$LINK: INCHIKEY GWEHVDNNLFDJLR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011309.txt b/BAFG/MSBNK-BAFG-CSL23111011309.txt index ee9e15be58a..e3234be4957 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011309.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011309.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)C2=NC3=C(N2)C=CC=C3N CH$IUPAC: InChI=1S/C13H11N3/c14-10-7-4-8-11-12(10)16-13(15-11)9-5-2-1-3-6-9/h1-8H,14H2,(H,15,16) CH$LINK: CAS 313494-64-3 CH$LINK: INCHIKEY PVNHYDDCQMHWAL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000330; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; Phenylbenzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011310.txt b/BAFG/MSBNK-BAFG-CSL23111011310.txt index ef10edd924b..29808e93dd4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011310.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011310.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)C2=NC3=C(N2)C=CC=C3N CH$IUPAC: InChI=1S/C13H11N3/c14-10-7-4-8-11-12(10)16-13(15-11)9-5-2-1-3-6-9/h1-8H,14H2,(H,15,16) CH$LINK: CAS 313494-64-3 CH$LINK: INCHIKEY PVNHYDDCQMHWAL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000330; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; Phenylbenzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011311.txt b/BAFG/MSBNK-BAFG-CSL23111011311.txt index 5cf6300897e..c1ec74ac638 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011311.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011311.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)C2=NC3=C(N2)C=CC=C3N CH$IUPAC: InChI=1S/C13H11N3/c14-10-7-4-8-11-12(10)16-13(15-11)9-5-2-1-3-6-9/h1-8H,14H2,(H,15,16) CH$LINK: CAS 313494-64-3 CH$LINK: INCHIKEY PVNHYDDCQMHWAL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000330; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; Phenylbenzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011312.txt b/BAFG/MSBNK-BAFG-CSL23111011312.txt index 1ea1d388e4f..9c894258afd 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011312.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011312.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)C2=NC3=C(N2)C=CC=C3N CH$IUPAC: InChI=1S/C13H11N3/c14-10-7-4-8-11-12(10)16-13(15-11)9-5-2-1-3-6-9/h1-8H,14H2,(H,15,16) CH$LINK: CAS 313494-64-3 CH$LINK: INCHIKEY PVNHYDDCQMHWAL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000330; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; Phenylbenzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011313.txt b/BAFG/MSBNK-BAFG-CSL23111011313.txt index 2bad4a34f4c..102af589148 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011313.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011313.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)C2=NC3=C(N2)C=CC=C3N CH$IUPAC: InChI=1S/C13H11N3/c14-10-7-4-8-11-12(10)16-13(15-11)9-5-2-1-3-6-9/h1-8H,14H2,(H,15,16) CH$LINK: CAS 313494-64-3 CH$LINK: INCHIKEY PVNHYDDCQMHWAL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000330; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; Phenylbenzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011314.txt b/BAFG/MSBNK-BAFG-CSL23111011314.txt index 8466feb98dc..bbd8f2e34e5 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011314.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011314.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)C2=NC3=C(N2)C=CC=C3N CH$IUPAC: InChI=1S/C13H11N3/c14-10-7-4-8-11-12(10)16-13(15-11)9-5-2-1-3-6-9/h1-8H,14H2,(H,15,16) CH$LINK: CAS 313494-64-3 CH$LINK: INCHIKEY PVNHYDDCQMHWAL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000330; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; Phenylbenzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011315.txt b/BAFG/MSBNK-BAFG-CSL23111011315.txt index d611442da61..2f9a55c04b7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011315.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011315.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)C2=NC3=C(N2)C=CC=C3N CH$IUPAC: InChI=1S/C13H11N3/c14-10-7-4-8-11-12(10)16-13(15-11)9-5-2-1-3-6-9/h1-8H,14H2,(H,15,16) CH$LINK: CAS 313494-64-3 CH$LINK: INCHIKEY PVNHYDDCQMHWAL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000330; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; Phenylbenzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011316.txt b/BAFG/MSBNK-BAFG-CSL23111011316.txt index ded0497f5fd..00d710935b2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011316.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011316.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)C2=NC3=C(N2)C=CC=C3N CH$IUPAC: InChI=1S/C13H11N3/c14-10-7-4-8-11-12(10)16-13(15-11)9-5-2-1-3-6-9/h1-8H,14H2,(H,15,16) CH$LINK: CAS 313494-64-3 CH$LINK: INCHIKEY PVNHYDDCQMHWAL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000330; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; Phenylbenzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011317.txt b/BAFG/MSBNK-BAFG-CSL23111011317.txt index 9bf899aa9f5..4369c4c1e9a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011317.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011317.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)NC(=S)S2 CH$IUPAC: InChI=1S/C7H5NS2/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9) CH$LINK: CAS 149-30-4 CH$LINK: INCHIKEY YXIWHUQXZSMYRE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011318.txt b/BAFG/MSBNK-BAFG-CSL23111011318.txt index 807871e4fd6..de5bb016ae9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011318.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011318.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)NC(=S)S2 CH$IUPAC: InChI=1S/C7H5NS2/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9) CH$LINK: CAS 149-30-4 CH$LINK: INCHIKEY YXIWHUQXZSMYRE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011319.txt b/BAFG/MSBNK-BAFG-CSL23111011319.txt index 36a89790732..35cb245a0c9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011319.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011319.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)NC(=S)S2 CH$IUPAC: InChI=1S/C7H5NS2/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9) CH$LINK: CAS 149-30-4 CH$LINK: INCHIKEY YXIWHUQXZSMYRE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011320.txt b/BAFG/MSBNK-BAFG-CSL23111011320.txt index 41854a3afce..ab7038b0dba 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011320.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011320.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)NC(=S)S2 CH$IUPAC: InChI=1S/C7H5NS2/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9) CH$LINK: CAS 149-30-4 CH$LINK: INCHIKEY YXIWHUQXZSMYRE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011321.txt b/BAFG/MSBNK-BAFG-CSL23111011321.txt index a790e9921ec..de3c7efad44 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011321.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011321.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)NC(=S)S2 CH$IUPAC: InChI=1S/C7H5NS2/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9) CH$LINK: CAS 149-30-4 CH$LINK: INCHIKEY YXIWHUQXZSMYRE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011322.txt b/BAFG/MSBNK-BAFG-CSL23111011322.txt index a6561d61376..fa408073499 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011322.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011322.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)NC(=S)S2 CH$IUPAC: InChI=1S/C7H5NS2/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9) CH$LINK: CAS 149-30-4 CH$LINK: INCHIKEY YXIWHUQXZSMYRE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011323.txt b/BAFG/MSBNK-BAFG-CSL23111011323.txt index 56c7ffc7ff4..455046b9a7a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011323.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011323.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)NC(=S)S2 CH$IUPAC: InChI=1S/C7H5NS2/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9) CH$LINK: CAS 149-30-4 CH$LINK: INCHIKEY YXIWHUQXZSMYRE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011324.txt b/BAFG/MSBNK-BAFG-CSL23111011324.txt index bac3e6e46e9..4d10e2c93ba 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011324.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011324.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)NC(=S)S2 CH$IUPAC: InChI=1S/C7H5NS2/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9) CH$LINK: CAS 149-30-4 CH$LINK: INCHIKEY YXIWHUQXZSMYRE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011325.txt b/BAFG/MSBNK-BAFG-CSL23111011325.txt index 69111758965..9fd2c29e525 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011325.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011325.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)NC(=S)S2 CH$IUPAC: InChI=1S/C7H5NS2/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9) CH$LINK: CAS 149-30-4 CH$LINK: INCHIKEY YXIWHUQXZSMYRE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011326.txt b/BAFG/MSBNK-BAFG-CSL23111011326.txt index 1329266e685..08918bee011 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011326.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011326.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)NC(=S)S2 CH$IUPAC: InChI=1S/C7H5NS2/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9) CH$LINK: CAS 149-30-4 CH$LINK: INCHIKEY YXIWHUQXZSMYRE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011327.txt b/BAFG/MSBNK-BAFG-CSL23111011327.txt index 39eaa12cd5a..84f7c5fb48b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011327.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011327.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)NC(=S)S2 CH$IUPAC: InChI=1S/C7H5NS2/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9) CH$LINK: CAS 149-30-4 CH$LINK: INCHIKEY YXIWHUQXZSMYRE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011328.txt b/BAFG/MSBNK-BAFG-CSL23111011328.txt index 37b8ea91191..c555fbaa25c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011328.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011328.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)NC(=S)S2 CH$IUPAC: InChI=1S/C7H5NS2/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9) CH$LINK: CAS 149-30-4 CH$LINK: INCHIKEY YXIWHUQXZSMYRE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011329.txt b/BAFG/MSBNK-BAFG-CSL23111011329.txt index 1000ad4219b..886be2712cf 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011329.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011329.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)NC(=N2)C3=CN=CC=C3 CH$IUPAC: InChI=1S/C12H9N3/c1-2-6-11-10(5-1)14-12(15-11)9-4-3-7-13-8-9/h1-8H,(H,14,15) CH$LINK: CAS 1137-67-3 CH$LINK: INCHIKEY BOUOQESVDURNSB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011330.txt b/BAFG/MSBNK-BAFG-CSL23111011330.txt index 84d395a5fe6..8c4cf7401ac 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011330.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011330.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)NC(=N2)C3=CN=CC=C3 CH$IUPAC: InChI=1S/C12H9N3/c1-2-6-11-10(5-1)14-12(15-11)9-4-3-7-13-8-9/h1-8H,(H,14,15) CH$LINK: CAS 1137-67-3 CH$LINK: INCHIKEY BOUOQESVDURNSB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011331.txt b/BAFG/MSBNK-BAFG-CSL23111011331.txt index e6e95d8f022..1a0a3cbb010 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011331.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011331.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)NC(=N2)C3=CN=CC=C3 CH$IUPAC: InChI=1S/C12H9N3/c1-2-6-11-10(5-1)14-12(15-11)9-4-3-7-13-8-9/h1-8H,(H,14,15) CH$LINK: CAS 1137-67-3 CH$LINK: INCHIKEY BOUOQESVDURNSB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011332.txt b/BAFG/MSBNK-BAFG-CSL23111011332.txt index e0979179ae8..cb3f715e1f8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011332.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011332.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)NC(=N2)C3=CN=CC=C3 CH$IUPAC: InChI=1S/C12H9N3/c1-2-6-11-10(5-1)14-12(15-11)9-4-3-7-13-8-9/h1-8H,(H,14,15) CH$LINK: CAS 1137-67-3 CH$LINK: INCHIKEY BOUOQESVDURNSB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011333.txt b/BAFG/MSBNK-BAFG-CSL23111011333.txt index e114013594b..9f809175c95 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011333.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011333.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)NC(=N2)C3=CN=CC=C3 CH$IUPAC: InChI=1S/C12H9N3/c1-2-6-11-10(5-1)14-12(15-11)9-4-3-7-13-8-9/h1-8H,(H,14,15) CH$LINK: CAS 1137-67-3 CH$LINK: INCHIKEY BOUOQESVDURNSB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011334.txt b/BAFG/MSBNK-BAFG-CSL23111011334.txt index ffbab1757aa..3ea8ad12cc9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011334.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011334.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)NC(=N2)C3=CN=CC=C3 CH$IUPAC: InChI=1S/C12H9N3/c1-2-6-11-10(5-1)14-12(15-11)9-4-3-7-13-8-9/h1-8H,(H,14,15) CH$LINK: CAS 1137-67-3 CH$LINK: INCHIKEY BOUOQESVDURNSB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011335.txt b/BAFG/MSBNK-BAFG-CSL23111011335.txt index e70a60dd3b2..acd9036c1c6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011335.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011335.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)NC(=N2)C3=CN=CC=C3 CH$IUPAC: InChI=1S/C12H9N3/c1-2-6-11-10(5-1)14-12(15-11)9-4-3-7-13-8-9/h1-8H,(H,14,15) CH$LINK: CAS 1137-67-3 CH$LINK: INCHIKEY BOUOQESVDURNSB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011336.txt b/BAFG/MSBNK-BAFG-CSL23111011336.txt index 4a2e553da22..ed43a353b55 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011336.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011336.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)NC(=N2)C3=CN=CC=C3 CH$IUPAC: InChI=1S/C12H9N3/c1-2-6-11-10(5-1)14-12(15-11)9-4-3-7-13-8-9/h1-8H,(H,14,15) CH$LINK: CAS 1137-67-3 CH$LINK: INCHIKEY BOUOQESVDURNSB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011337.txt b/BAFG/MSBNK-BAFG-CSL23111011337.txt index 7c64860d220..d4e506725af 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011337.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011337.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)NC(=N2)C3=CN=CC=C3 CH$IUPAC: InChI=1S/C12H9N3/c1-2-6-11-10(5-1)14-12(15-11)9-4-3-7-13-8-9/h1-8H,(H,14,15) CH$LINK: CAS 1137-67-3 CH$LINK: INCHIKEY BOUOQESVDURNSB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011338.txt b/BAFG/MSBNK-BAFG-CSL23111011338.txt index b149d80085b..f1916b9cf58 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011338.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011338.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)NC(=N2)C3=CN=CC=C3 CH$IUPAC: InChI=1S/C12H9N3/c1-2-6-11-10(5-1)14-12(15-11)9-4-3-7-13-8-9/h1-8H,(H,14,15) CH$LINK: CAS 1137-67-3 CH$LINK: INCHIKEY BOUOQESVDURNSB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011339.txt b/BAFG/MSBNK-BAFG-CSL23111011339.txt index e98d909a4a9..2f89be4153f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011339.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011339.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)NC(=N2)C3=CN=CC=C3 CH$IUPAC: InChI=1S/C12H9N3/c1-2-6-11-10(5-1)14-12(15-11)9-4-3-7-13-8-9/h1-8H,(H,14,15) CH$LINK: CAS 1137-67-3 CH$LINK: INCHIKEY BOUOQESVDURNSB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011340.txt b/BAFG/MSBNK-BAFG-CSL23111011340.txt index 050b8a16c0a..0bc1c157269 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011340.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011340.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)NC(=N2)C3=CN=CC=C3 CH$IUPAC: InChI=1S/C12H9N3/c1-2-6-11-10(5-1)14-12(15-11)9-4-3-7-13-8-9/h1-8H,(H,14,15) CH$LINK: CAS 1137-67-3 CH$LINK: INCHIKEY BOUOQESVDURNSB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011341.txt b/BAFG/MSBNK-BAFG-CSL23111011341.txt index c36efd76173..33c3b8f7d7c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011341.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011341.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)NC(=N2)C3=CN=CC=C3 CH$IUPAC: InChI=1S/C12H9N3/c1-2-6-11-10(5-1)14-12(15-11)9-4-3-7-13-8-9/h1-8H,(H,14,15) CH$LINK: CAS 1137-67-3 CH$LINK: INCHIKEY BOUOQESVDURNSB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011342.txt b/BAFG/MSBNK-BAFG-CSL23111011342.txt index 2d177a0a037..c076970f76e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011342.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011342.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)NC(=N2)C3=CN=CC=C3 CH$IUPAC: InChI=1S/C12H9N3/c1-2-6-11-10(5-1)14-12(15-11)9-4-3-7-13-8-9/h1-8H,(H,14,15) CH$LINK: CAS 1137-67-3 CH$LINK: INCHIKEY BOUOQESVDURNSB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011343.txt b/BAFG/MSBNK-BAFG-CSL23111011343.txt index 88cff53f4a8..0b78c7fc7a1 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011343.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011343.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)NC(=N2)C3=CN=CC=C3 CH$IUPAC: InChI=1S/C12H9N3/c1-2-6-11-10(5-1)14-12(15-11)9-4-3-7-13-8-9/h1-8H,(H,14,15) CH$LINK: CAS 1137-67-3 CH$LINK: INCHIKEY BOUOQESVDURNSB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011344.txt b/BAFG/MSBNK-BAFG-CSL23111011344.txt index adce16e61a9..3e928ffafc3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011344.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011344.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)NC(=N2)C3=CN=CC=C3 CH$IUPAC: InChI=1S/C12H9N3/c1-2-6-11-10(5-1)14-12(15-11)9-4-3-7-13-8-9/h1-8H,(H,14,15) CH$LINK: CAS 1137-67-3 CH$LINK: INCHIKEY BOUOQESVDURNSB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011345.txt b/BAFG/MSBNK-BAFG-CSL23111011345.txt index e85245cec81..6795a63963f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011345.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011345.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1ccc(c(c1Cl)Nc2ccccc2C(=O)O)Cl CH$IUPAC: InChI=1S/C14H11Cl2NO2/c1-8-6-7-10(15)13(12(8)16)17-11-5-3-2-4-9(11)14(18)19/h2-7,17H,1H3,(H,18,19) CH$LINK: CAS 644-62-2 CH$LINK: INCHIKEY SBDNJUWAMKYJOX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011346.txt b/BAFG/MSBNK-BAFG-CSL23111011346.txt index 22dd67380f9..b90f1d128cd 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011346.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011346.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1ccc(c(c1Cl)Nc2ccccc2C(=O)O)Cl CH$IUPAC: InChI=1S/C14H11Cl2NO2/c1-8-6-7-10(15)13(12(8)16)17-11-5-3-2-4-9(11)14(18)19/h2-7,17H,1H3,(H,18,19) CH$LINK: CAS 644-62-2 CH$LINK: INCHIKEY SBDNJUWAMKYJOX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011347.txt b/BAFG/MSBNK-BAFG-CSL23111011347.txt index 3ec3774a9ae..c64eacdd7af 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011347.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011347.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1ccc(c(c1Cl)Nc2ccccc2C(=O)O)Cl CH$IUPAC: InChI=1S/C14H11Cl2NO2/c1-8-6-7-10(15)13(12(8)16)17-11-5-3-2-4-9(11)14(18)19/h2-7,17H,1H3,(H,18,19) CH$LINK: CAS 644-62-2 CH$LINK: INCHIKEY SBDNJUWAMKYJOX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011348.txt b/BAFG/MSBNK-BAFG-CSL23111011348.txt index eb4e3f97ad7..eaf1a8bdf37 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011348.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011348.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1ccc(c(c1Cl)Nc2ccccc2C(=O)O)Cl CH$IUPAC: InChI=1S/C14H11Cl2NO2/c1-8-6-7-10(15)13(12(8)16)17-11-5-3-2-4-9(11)14(18)19/h2-7,17H,1H3,(H,18,19) CH$LINK: CAS 644-62-2 CH$LINK: INCHIKEY SBDNJUWAMKYJOX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011349.txt b/BAFG/MSBNK-BAFG-CSL23111011349.txt index 584035ba3e8..87927da14a7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011349.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011349.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1ccc(c(c1Cl)Nc2ccccc2C(=O)O)Cl CH$IUPAC: InChI=1S/C14H11Cl2NO2/c1-8-6-7-10(15)13(12(8)16)17-11-5-3-2-4-9(11)14(18)19/h2-7,17H,1H3,(H,18,19) CH$LINK: CAS 644-62-2 CH$LINK: INCHIKEY SBDNJUWAMKYJOX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011350.txt b/BAFG/MSBNK-BAFG-CSL23111011350.txt index bc2328e598c..8e5cbd92543 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011350.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011350.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1ccc(c(c1Cl)Nc2ccccc2C(=O)O)Cl CH$IUPAC: InChI=1S/C14H11Cl2NO2/c1-8-6-7-10(15)13(12(8)16)17-11-5-3-2-4-9(11)14(18)19/h2-7,17H,1H3,(H,18,19) CH$LINK: CAS 644-62-2 CH$LINK: INCHIKEY SBDNJUWAMKYJOX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011351.txt b/BAFG/MSBNK-BAFG-CSL23111011351.txt index a973de9028a..6e9e6b8e3ab 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011351.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011351.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1ccc(c(c1Cl)Nc2ccccc2C(=O)O)Cl CH$IUPAC: InChI=1S/C14H11Cl2NO2/c1-8-6-7-10(15)13(12(8)16)17-11-5-3-2-4-9(11)14(18)19/h2-7,17H,1H3,(H,18,19) CH$LINK: CAS 644-62-2 CH$LINK: INCHIKEY SBDNJUWAMKYJOX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011352.txt b/BAFG/MSBNK-BAFG-CSL23111011352.txt index 7e3f620a0af..1e7f5e485c9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011352.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011352.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1ccc(c(c1Cl)Nc2ccccc2C(=O)O)Cl CH$IUPAC: InChI=1S/C14H11Cl2NO2/c1-8-6-7-10(15)13(12(8)16)17-11-5-3-2-4-9(11)14(18)19/h2-7,17H,1H3,(H,18,19) CH$LINK: CAS 644-62-2 CH$LINK: INCHIKEY SBDNJUWAMKYJOX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011353.txt b/BAFG/MSBNK-BAFG-CSL23111011353.txt index 0de293d74b2..bffee774de8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011353.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011353.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1ccc(c(c1Cl)Nc2ccccc2C(=O)O)Cl CH$IUPAC: InChI=1S/C14H11Cl2NO2/c1-8-6-7-10(15)13(12(8)16)17-11-5-3-2-4-9(11)14(18)19/h2-7,17H,1H3,(H,18,19) CH$LINK: CAS 644-62-2 CH$LINK: INCHIKEY SBDNJUWAMKYJOX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011354.txt b/BAFG/MSBNK-BAFG-CSL23111011354.txt index a22e63b7a9f..2dec9f5f81a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011354.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011354.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1ccc(c(c1Cl)Nc2ccccc2C(=O)O)Cl CH$IUPAC: InChI=1S/C14H11Cl2NO2/c1-8-6-7-10(15)13(12(8)16)17-11-5-3-2-4-9(11)14(18)19/h2-7,17H,1H3,(H,18,19) CH$LINK: CAS 644-62-2 CH$LINK: INCHIKEY SBDNJUWAMKYJOX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011355.txt b/BAFG/MSBNK-BAFG-CSL23111011355.txt index a3071c47e19..034558ddf39 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011355.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011355.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1ccc(c(c1Cl)Nc2ccccc2C(=O)O)Cl CH$IUPAC: InChI=1S/C14H11Cl2NO2/c1-8-6-7-10(15)13(12(8)16)17-11-5-3-2-4-9(11)14(18)19/h2-7,17H,1H3,(H,18,19) CH$LINK: CAS 644-62-2 CH$LINK: INCHIKEY SBDNJUWAMKYJOX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011356.txt b/BAFG/MSBNK-BAFG-CSL23111011356.txt index b3bfa8459ba..3b3a912dd62 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011356.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011356.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1ccc(c(c1Cl)Nc2ccccc2C(=O)O)Cl CH$IUPAC: InChI=1S/C14H11Cl2NO2/c1-8-6-7-10(15)13(12(8)16)17-11-5-3-2-4-9(11)14(18)19/h2-7,17H,1H3,(H,18,19) CH$LINK: CAS 644-62-2 CH$LINK: INCHIKEY SBDNJUWAMKYJOX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011357.txt b/BAFG/MSBNK-BAFG-CSL23111011357.txt index 0ae7073d2fe..aac6203efc4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011357.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011357.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1ccc(c(c1Cl)Nc2ccccc2C(=O)O)Cl CH$IUPAC: InChI=1S/C14H11Cl2NO2/c1-8-6-7-10(15)13(12(8)16)17-11-5-3-2-4-9(11)14(18)19/h2-7,17H,1H3,(H,18,19) CH$LINK: CAS 644-62-2 CH$LINK: INCHIKEY SBDNJUWAMKYJOX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011358.txt b/BAFG/MSBNK-BAFG-CSL23111011358.txt index 51e47f42ac8..e2a54ed17b2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011358.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011358.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1ccc(c(c1Cl)Nc2ccccc2C(=O)O)Cl CH$IUPAC: InChI=1S/C14H11Cl2NO2/c1-8-6-7-10(15)13(12(8)16)17-11-5-3-2-4-9(11)14(18)19/h2-7,17H,1H3,(H,18,19) CH$LINK: CAS 644-62-2 CH$LINK: INCHIKEY SBDNJUWAMKYJOX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011359.txt b/BAFG/MSBNK-BAFG-CSL23111011359.txt index ea8879b38dc..d43189a6152 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011359.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011359.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1ccc(c(c1Cl)Nc2ccccc2C(=O)O)Cl CH$IUPAC: InChI=1S/C14H11Cl2NO2/c1-8-6-7-10(15)13(12(8)16)17-11-5-3-2-4-9(11)14(18)19/h2-7,17H,1H3,(H,18,19) CH$LINK: CAS 644-62-2 CH$LINK: INCHIKEY SBDNJUWAMKYJOX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011360.txt b/BAFG/MSBNK-BAFG-CSL23111011360.txt index 868ad4989f3..b46a843239a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011360.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011360.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1ccc(c(c1Cl)Nc2ccccc2C(=O)O)Cl CH$IUPAC: InChI=1S/C14H11Cl2NO2/c1-8-6-7-10(15)13(12(8)16)17-11-5-3-2-4-9(11)14(18)19/h2-7,17H,1H3,(H,18,19) CH$LINK: CAS 644-62-2 CH$LINK: INCHIKEY SBDNJUWAMKYJOX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011361.txt b/BAFG/MSBNK-BAFG-CSL23111011361.txt index 2fb6df02212..303f20a6087 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011361.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011361.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C(=C1)C(=O)O)O CH$IUPAC: InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10) CH$LINK: CAS 69-72-7 CH$LINK: INCHIKEY YGSDEFSMJLZEOE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011362.txt b/BAFG/MSBNK-BAFG-CSL23111011362.txt index 8b8c42d56d4..ae13b3cfcf2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011362.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011362.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C(=C1)C(=O)O)O CH$IUPAC: InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10) CH$LINK: CAS 69-72-7 CH$LINK: INCHIKEY YGSDEFSMJLZEOE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011363.txt b/BAFG/MSBNK-BAFG-CSL23111011363.txt index 0181604620b..4e6ff22e559 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011363.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011363.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C(=C1)C(=O)O)O CH$IUPAC: InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10) CH$LINK: CAS 69-72-7 CH$LINK: INCHIKEY YGSDEFSMJLZEOE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011364.txt b/BAFG/MSBNK-BAFG-CSL23111011364.txt index 4c1aaa50c48..0ebd5590f64 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011364.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011364.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C(=C1)C(=O)O)O CH$IUPAC: InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10) CH$LINK: CAS 69-72-7 CH$LINK: INCHIKEY YGSDEFSMJLZEOE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011365.txt b/BAFG/MSBNK-BAFG-CSL23111011365.txt index a4ea9b5a256..6d5d0e1b5f9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011365.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011365.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C(=C1)C(=O)O)O CH$IUPAC: InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10) CH$LINK: CAS 69-72-7 CH$LINK: INCHIKEY YGSDEFSMJLZEOE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011366.txt b/BAFG/MSBNK-BAFG-CSL23111011366.txt index afbda2530c7..b333128c3ef 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011366.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011366.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C(=C1)C(=O)O)O CH$IUPAC: InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10) CH$LINK: CAS 69-72-7 CH$LINK: INCHIKEY YGSDEFSMJLZEOE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011367.txt b/BAFG/MSBNK-BAFG-CSL23111011367.txt index a2b0b7210bc..3c5a20048e2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011367.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011367.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C(=C1)C(=O)O)O CH$IUPAC: InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10) CH$LINK: CAS 69-72-7 CH$LINK: INCHIKEY YGSDEFSMJLZEOE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011368.txt b/BAFG/MSBNK-BAFG-CSL23111011368.txt index 9dbf3598075..90e692178e7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011368.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011368.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C(=C1)C(=O)O)O CH$IUPAC: InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10) CH$LINK: CAS 69-72-7 CH$LINK: INCHIKEY YGSDEFSMJLZEOE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011369.txt b/BAFG/MSBNK-BAFG-CSL23111011369.txt index 243b3240a71..ce29933cb25 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011369.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011369.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C(=C1)C(=O)O)O CH$IUPAC: InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10) CH$LINK: CAS 69-72-7 CH$LINK: INCHIKEY YGSDEFSMJLZEOE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011370.txt b/BAFG/MSBNK-BAFG-CSL23111011370.txt index fe654162d58..1ceed164f59 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011370.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011370.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C(=C1)C(=O)O)O CH$IUPAC: InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10) CH$LINK: CAS 69-72-7 CH$LINK: INCHIKEY YGSDEFSMJLZEOE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011371.txt b/BAFG/MSBNK-BAFG-CSL23111011371.txt index fabc20e5320..a569a6fb870 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011371.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011371.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C(=C1)C(=O)O)O CH$IUPAC: InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10) CH$LINK: CAS 69-72-7 CH$LINK: INCHIKEY YGSDEFSMJLZEOE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011372.txt b/BAFG/MSBNK-BAFG-CSL23111011372.txt index 241f7e01d5f..fe9ecc4822e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011372.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011372.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C(=C1)C(=O)O)O CH$IUPAC: InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10) CH$LINK: CAS 69-72-7 CH$LINK: INCHIKEY YGSDEFSMJLZEOE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011373.txt b/BAFG/MSBNK-BAFG-CSL23111011373.txt index 2fdebf198ce..44812e420f3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011373.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011373.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C(=C1)C(=O)O)O CH$IUPAC: InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10) CH$LINK: CAS 69-72-7 CH$LINK: INCHIKEY YGSDEFSMJLZEOE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011374.txt b/BAFG/MSBNK-BAFG-CSL23111011374.txt index 278ec17d411..75a52fe1592 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011374.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011374.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C2=C(C(=O)N(C1=O)C)NC=N2 CH$IUPAC: InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) CH$LINK: CAS 58-55-9 CH$LINK: INCHIKEY ZFXYFBGIUFBOJW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011375.txt b/BAFG/MSBNK-BAFG-CSL23111011375.txt index 0d6069ca1bb..f544263f48e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011375.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011375.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C2=C(C(=O)N(C1=O)C)NC=N2 CH$IUPAC: InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) CH$LINK: CAS 58-55-9 CH$LINK: INCHIKEY ZFXYFBGIUFBOJW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011376.txt b/BAFG/MSBNK-BAFG-CSL23111011376.txt index 8cbeca518c8..387eab92723 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011376.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011376.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C2=C(C(=O)N(C1=O)C)NC=N2 CH$IUPAC: InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) CH$LINK: CAS 58-55-9 CH$LINK: INCHIKEY ZFXYFBGIUFBOJW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011377.txt b/BAFG/MSBNK-BAFG-CSL23111011377.txt index ae009a5cfa2..86a0954d0d7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011377.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011377.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C2=C(C(=O)N(C1=O)C)NC=N2 CH$IUPAC: InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) CH$LINK: CAS 58-55-9 CH$LINK: INCHIKEY ZFXYFBGIUFBOJW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011378.txt b/BAFG/MSBNK-BAFG-CSL23111011378.txt index b13bdbdfe99..bccdd0f5abe 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011378.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011378.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C2=C(C(=O)N(C1=O)C)NC=N2 CH$IUPAC: InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) CH$LINK: CAS 58-55-9 CH$LINK: INCHIKEY ZFXYFBGIUFBOJW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011379.txt b/BAFG/MSBNK-BAFG-CSL23111011379.txt index 808dbeb7fb0..85dd967d1b9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011379.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011379.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C2=C(C(=O)N(C1=O)C)NC=N2 CH$IUPAC: InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) CH$LINK: CAS 58-55-9 CH$LINK: INCHIKEY ZFXYFBGIUFBOJW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011380.txt b/BAFG/MSBNK-BAFG-CSL23111011380.txt index d3003df5add..fb2091db7e7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011380.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011380.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C2=C(C(=O)N(C1=O)C)NC=N2 CH$IUPAC: InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) CH$LINK: CAS 58-55-9 CH$LINK: INCHIKEY ZFXYFBGIUFBOJW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011381.txt b/BAFG/MSBNK-BAFG-CSL23111011381.txt index f21e4d5fa01..108ddd4a035 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011381.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011381.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C2=C(C(=O)N(C1=O)C)NC=N2 CH$IUPAC: InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) CH$LINK: CAS 58-55-9 CH$LINK: INCHIKEY ZFXYFBGIUFBOJW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011382.txt b/BAFG/MSBNK-BAFG-CSL23111011382.txt index ba3e4ff0570..8cd0010828b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011382.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011382.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C2=C(C(=O)N(C1=O)C)NC=N2 CH$IUPAC: InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) CH$LINK: CAS 58-55-9 CH$LINK: INCHIKEY ZFXYFBGIUFBOJW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011383.txt b/BAFG/MSBNK-BAFG-CSL23111011383.txt index 06d40f1d98c..206b977b5f0 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011383.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011383.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C2=C(C(=O)N(C1=O)C)NC=N2 CH$IUPAC: InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) CH$LINK: CAS 58-55-9 CH$LINK: INCHIKEY ZFXYFBGIUFBOJW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011384.txt b/BAFG/MSBNK-BAFG-CSL23111011384.txt index c73a1567faf..544a0a58d60 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011384.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011384.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C2=C(C(=O)N(C1=O)C)NC=N2 CH$IUPAC: InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) CH$LINK: CAS 58-55-9 CH$LINK: INCHIKEY ZFXYFBGIUFBOJW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011385.txt b/BAFG/MSBNK-BAFG-CSL23111011385.txt index 3e0aa888206..bbe963a9b8c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011385.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011385.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C2=C(C(=O)N(C1=O)C)NC=N2 CH$IUPAC: InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) CH$LINK: CAS 58-55-9 CH$LINK: INCHIKEY ZFXYFBGIUFBOJW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011386.txt b/BAFG/MSBNK-BAFG-CSL23111011386.txt index 827d259e4f0..10eb4bdf327 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011386.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011386.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C2=C(C(=O)N(C1=O)C)NC=N2 CH$IUPAC: InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) CH$LINK: CAS 58-55-9 CH$LINK: INCHIKEY ZFXYFBGIUFBOJW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011387.txt b/BAFG/MSBNK-BAFG-CSL23111011387.txt index 18a44115c69..f7dac679b3a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011387.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011387.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C2=C(C(=O)N(C1=O)C)NC=N2 CH$IUPAC: InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) CH$LINK: CAS 58-55-9 CH$LINK: INCHIKEY ZFXYFBGIUFBOJW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011388.txt b/BAFG/MSBNK-BAFG-CSL23111011388.txt index ccd984fdab4..698cd121bdb 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011388.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011388.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C2=C(C(=O)N(C1=O)C)NC=N2 CH$IUPAC: InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) CH$LINK: CAS 58-55-9 CH$LINK: INCHIKEY ZFXYFBGIUFBOJW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011389.txt b/BAFG/MSBNK-BAFG-CSL23111011389.txt index e40b5fb17f9..1b6a05e6ea2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011389.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011389.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C2=C(C(=O)N(C1=O)C)NC=N2 CH$IUPAC: InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) CH$LINK: CAS 58-55-9 CH$LINK: INCHIKEY ZFXYFBGIUFBOJW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011390.txt b/BAFG/MSBNK-BAFG-CSL23111011390.txt index 7a07c669b88..bdb9556c13a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011390.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011390.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=O)NC(=O)N2 CH$IUPAC: InChI=1S/C8H6N2O2/c11-7-5-3-1-2-4-6(5)9-8(12)10-7/h1-4H,(H2,9,10,11,12) CH$LINK: CAS 86-96-4 CH$LINK: INCHIKEY SDQJTWBNWQABLE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004789; Organic compounds; Organoheterocyclic compounds; Diazanaphthalenes; Benzodiazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011391.txt b/BAFG/MSBNK-BAFG-CSL23111011391.txt index 9defcf726aa..0626fe4fa9f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011391.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011391.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=O)NC(=O)N2 CH$IUPAC: InChI=1S/C8H6N2O2/c11-7-5-3-1-2-4-6(5)9-8(12)10-7/h1-4H,(H2,9,10,11,12) CH$LINK: CAS 86-96-4 CH$LINK: INCHIKEY SDQJTWBNWQABLE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004789; Organic compounds; Organoheterocyclic compounds; Diazanaphthalenes; Benzodiazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011392.txt b/BAFG/MSBNK-BAFG-CSL23111011392.txt index 671a1744f9f..e1abc518032 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011392.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011392.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=O)NC(=O)N2 CH$IUPAC: InChI=1S/C8H6N2O2/c11-7-5-3-1-2-4-6(5)9-8(12)10-7/h1-4H,(H2,9,10,11,12) CH$LINK: CAS 86-96-4 CH$LINK: INCHIKEY SDQJTWBNWQABLE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004789; Organic compounds; Organoheterocyclic compounds; Diazanaphthalenes; Benzodiazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011393.txt b/BAFG/MSBNK-BAFG-CSL23111011393.txt index 55517d1d58e..efdd3cee5da 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011393.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011393.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=O)NC(=O)N2 CH$IUPAC: InChI=1S/C8H6N2O2/c11-7-5-3-1-2-4-6(5)9-8(12)10-7/h1-4H,(H2,9,10,11,12) CH$LINK: CAS 86-96-4 CH$LINK: INCHIKEY SDQJTWBNWQABLE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004789; Organic compounds; Organoheterocyclic compounds; Diazanaphthalenes; Benzodiazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011394.txt b/BAFG/MSBNK-BAFG-CSL23111011394.txt index b89277634e0..cc5f528ac02 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011394.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011394.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=O)NC(=O)N2 CH$IUPAC: InChI=1S/C8H6N2O2/c11-7-5-3-1-2-4-6(5)9-8(12)10-7/h1-4H,(H2,9,10,11,12) CH$LINK: CAS 86-96-4 CH$LINK: INCHIKEY SDQJTWBNWQABLE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004789; Organic compounds; Organoheterocyclic compounds; Diazanaphthalenes; Benzodiazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011395.txt b/BAFG/MSBNK-BAFG-CSL23111011395.txt index 479f7b26cee..48bd942f47b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011395.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011395.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=O)NC(=O)N2 CH$IUPAC: InChI=1S/C8H6N2O2/c11-7-5-3-1-2-4-6(5)9-8(12)10-7/h1-4H,(H2,9,10,11,12) CH$LINK: CAS 86-96-4 CH$LINK: INCHIKEY SDQJTWBNWQABLE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004789; Organic compounds; Organoheterocyclic compounds; Diazanaphthalenes; Benzodiazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011396.txt b/BAFG/MSBNK-BAFG-CSL23111011396.txt index 6d3bbee8eec..5383ff5adbd 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011396.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011396.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=O)NC(=O)N2 CH$IUPAC: InChI=1S/C8H6N2O2/c11-7-5-3-1-2-4-6(5)9-8(12)10-7/h1-4H,(H2,9,10,11,12) CH$LINK: CAS 86-96-4 CH$LINK: INCHIKEY SDQJTWBNWQABLE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004789; Organic compounds; Organoheterocyclic compounds; Diazanaphthalenes; Benzodiazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011397.txt b/BAFG/MSBNK-BAFG-CSL23111011397.txt index cb02e1d579a..5886cbaead9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011397.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011397.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=O)NC(=O)N2 CH$IUPAC: InChI=1S/C8H6N2O2/c11-7-5-3-1-2-4-6(5)9-8(12)10-7/h1-4H,(H2,9,10,11,12) CH$LINK: CAS 86-96-4 CH$LINK: INCHIKEY SDQJTWBNWQABLE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004789; Organic compounds; Organoheterocyclic compounds; Diazanaphthalenes; Benzodiazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011398.txt b/BAFG/MSBNK-BAFG-CSL23111011398.txt index b811055e5ac..09c533f1af1 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011398.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011398.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=O)NC(=O)N2 CH$IUPAC: InChI=1S/C8H6N2O2/c11-7-5-3-1-2-4-6(5)9-8(12)10-7/h1-4H,(H2,9,10,11,12) CH$LINK: CAS 86-96-4 CH$LINK: INCHIKEY SDQJTWBNWQABLE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004789; Organic compounds; Organoheterocyclic compounds; Diazanaphthalenes; Benzodiazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011399.txt b/BAFG/MSBNK-BAFG-CSL23111011399.txt index cc9967f3866..92e92c28c9c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011399.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011399.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=O)NC(=O)N2 CH$IUPAC: InChI=1S/C8H6N2O2/c11-7-5-3-1-2-4-6(5)9-8(12)10-7/h1-4H,(H2,9,10,11,12) CH$LINK: CAS 86-96-4 CH$LINK: INCHIKEY SDQJTWBNWQABLE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004789; Organic compounds; Organoheterocyclic compounds; Diazanaphthalenes; Benzodiazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011400.txt b/BAFG/MSBNK-BAFG-CSL23111011400.txt index 104e421d646..4ece51bbfd1 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011400.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011400.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=O)NC(=O)N2 CH$IUPAC: InChI=1S/C8H6N2O2/c11-7-5-3-1-2-4-6(5)9-8(12)10-7/h1-4H,(H2,9,10,11,12) CH$LINK: CAS 86-96-4 CH$LINK: INCHIKEY SDQJTWBNWQABLE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004789; Organic compounds; Organoheterocyclic compounds; Diazanaphthalenes; Benzodiazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011401.txt b/BAFG/MSBNK-BAFG-CSL23111011401.txt index 6614e3d6747..5eaaed042aa 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011401.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011401.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=O)NC(=O)N2 CH$IUPAC: InChI=1S/C8H6N2O2/c11-7-5-3-1-2-4-6(5)9-8(12)10-7/h1-4H,(H2,9,10,11,12) CH$LINK: CAS 86-96-4 CH$LINK: INCHIKEY SDQJTWBNWQABLE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004789; Organic compounds; Organoheterocyclic compounds; Diazanaphthalenes; Benzodiazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011402.txt b/BAFG/MSBNK-BAFG-CSL23111011402.txt index 25e3a33417a..6731d38031d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011402.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011402.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=O)NC(=O)N2 CH$IUPAC: InChI=1S/C8H6N2O2/c11-7-5-3-1-2-4-6(5)9-8(12)10-7/h1-4H,(H2,9,10,11,12) CH$LINK: CAS 86-96-4 CH$LINK: INCHIKEY SDQJTWBNWQABLE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004789; Organic compounds; Organoheterocyclic compounds; Diazanaphthalenes; Benzodiazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011403.txt b/BAFG/MSBNK-BAFG-CSL23111011403.txt index ab1e3c68723..d86d1ab122c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011403.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011403.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=O)NC(=O)N2 CH$IUPAC: InChI=1S/C8H6N2O2/c11-7-5-3-1-2-4-6(5)9-8(12)10-7/h1-4H,(H2,9,10,11,12) CH$LINK: CAS 86-96-4 CH$LINK: INCHIKEY SDQJTWBNWQABLE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004789; Organic compounds; Organoheterocyclic compounds; Diazanaphthalenes; Benzodiazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011404.txt b/BAFG/MSBNK-BAFG-CSL23111011404.txt index 7da677497a4..cc19cea9124 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011404.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011404.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=O)NC(=O)N2 CH$IUPAC: InChI=1S/C8H6N2O2/c11-7-5-3-1-2-4-6(5)9-8(12)10-7/h1-4H,(H2,9,10,11,12) CH$LINK: CAS 86-96-4 CH$LINK: INCHIKEY SDQJTWBNWQABLE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004789; Organic compounds; Organoheterocyclic compounds; Diazanaphthalenes; Benzodiazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011405.txt b/BAFG/MSBNK-BAFG-CSL23111011405.txt index 590aa79b4b9..80dcfc3f07a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011405.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011405.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=O)NC(=O)N2 CH$IUPAC: InChI=1S/C8H6N2O2/c11-7-5-3-1-2-4-6(5)9-8(12)10-7/h1-4H,(H2,9,10,11,12) CH$LINK: CAS 86-96-4 CH$LINK: INCHIKEY SDQJTWBNWQABLE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004789; Organic compounds; Organoheterocyclic compounds; Diazanaphthalenes; Benzodiazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011406.txt b/BAFG/MSBNK-BAFG-CSL23111011406.txt index 8a1001f221e..a708940fed9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011406.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011406.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc(c(O)c1)C(=O)c2ccccc2O CH$IUPAC: InChI=1S/C14H12O4/c1-18-9-6-7-11(13(16)8-9)14(17)10-4-2-3-5-12(10)15/h2-8,15-16H,1H3 CH$LINK: CAS 131-53-3 CH$LINK: INCHIKEY MEZZCSHVIGVWFI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011407.txt b/BAFG/MSBNK-BAFG-CSL23111011407.txt index 4d062010ab0..9cc6acaf2df 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011407.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011407.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc(c(O)c1)C(=O)c2ccccc2O CH$IUPAC: InChI=1S/C14H12O4/c1-18-9-6-7-11(13(16)8-9)14(17)10-4-2-3-5-12(10)15/h2-8,15-16H,1H3 CH$LINK: CAS 131-53-3 CH$LINK: INCHIKEY MEZZCSHVIGVWFI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011408.txt b/BAFG/MSBNK-BAFG-CSL23111011408.txt index 9cf9615f6d2..4fd7b903972 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011408.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011408.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc(c(O)c1)C(=O)c2ccccc2O CH$IUPAC: InChI=1S/C14H12O4/c1-18-9-6-7-11(13(16)8-9)14(17)10-4-2-3-5-12(10)15/h2-8,15-16H,1H3 CH$LINK: CAS 131-53-3 CH$LINK: INCHIKEY MEZZCSHVIGVWFI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011409.txt b/BAFG/MSBNK-BAFG-CSL23111011409.txt index 7b44d367c8f..2f2b94634a0 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011409.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011409.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc(c(O)c1)C(=O)c2ccccc2O CH$IUPAC: InChI=1S/C14H12O4/c1-18-9-6-7-11(13(16)8-9)14(17)10-4-2-3-5-12(10)15/h2-8,15-16H,1H3 CH$LINK: CAS 131-53-3 CH$LINK: INCHIKEY MEZZCSHVIGVWFI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011410.txt b/BAFG/MSBNK-BAFG-CSL23111011410.txt index 28a32ea86a9..c4030e6401f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011410.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011410.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc(c(O)c1)C(=O)c2ccccc2O CH$IUPAC: InChI=1S/C14H12O4/c1-18-9-6-7-11(13(16)8-9)14(17)10-4-2-3-5-12(10)15/h2-8,15-16H,1H3 CH$LINK: CAS 131-53-3 CH$LINK: INCHIKEY MEZZCSHVIGVWFI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011411.txt b/BAFG/MSBNK-BAFG-CSL23111011411.txt index 4ec4e669138..ed3a0489099 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011411.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011411.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc(c(O)c1)C(=O)c2ccccc2O CH$IUPAC: InChI=1S/C14H12O4/c1-18-9-6-7-11(13(16)8-9)14(17)10-4-2-3-5-12(10)15/h2-8,15-16H,1H3 CH$LINK: CAS 131-53-3 CH$LINK: INCHIKEY MEZZCSHVIGVWFI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011412.txt b/BAFG/MSBNK-BAFG-CSL23111011412.txt index eb067938b01..4915f4eecbe 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011412.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011412.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc(c(O)c1)C(=O)c2ccccc2O CH$IUPAC: InChI=1S/C14H12O4/c1-18-9-6-7-11(13(16)8-9)14(17)10-4-2-3-5-12(10)15/h2-8,15-16H,1H3 CH$LINK: CAS 131-53-3 CH$LINK: INCHIKEY MEZZCSHVIGVWFI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011413.txt b/BAFG/MSBNK-BAFG-CSL23111011413.txt index e9b7d0206a4..10180da634d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011413.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011413.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc(c(O)c1)C(=O)c2ccccc2O CH$IUPAC: InChI=1S/C14H12O4/c1-18-9-6-7-11(13(16)8-9)14(17)10-4-2-3-5-12(10)15/h2-8,15-16H,1H3 CH$LINK: CAS 131-53-3 CH$LINK: INCHIKEY MEZZCSHVIGVWFI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011414.txt b/BAFG/MSBNK-BAFG-CSL23111011414.txt index a70d8b3852e..108b8e0d201 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011414.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011414.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc(c(O)c1)C(=O)c2ccccc2O CH$IUPAC: InChI=1S/C14H12O4/c1-18-9-6-7-11(13(16)8-9)14(17)10-4-2-3-5-12(10)15/h2-8,15-16H,1H3 CH$LINK: CAS 131-53-3 CH$LINK: INCHIKEY MEZZCSHVIGVWFI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011415.txt b/BAFG/MSBNK-BAFG-CSL23111011415.txt index d39892db8e1..1938b316f7b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011415.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011415.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=NC2=C(N1COCC(=O)O)N=C(NC2=O)N CH$IUPAC: InChI=1S/C8H9N5O4/c9-8-11-6-5(7(16)12-8)10-2-13(6)3-17-1-4(14)15/h2H,1,3H2,(H,14,15)(H3,9,11,12,16) CH$LINK: CAS 80685-22-9 CH$LINK: INCHIKEY MICNQLKUSOVNNG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011416.txt b/BAFG/MSBNK-BAFG-CSL23111011416.txt index bcacf6a8c90..884123473d5 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011416.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011416.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=NC2=C(N1COCC(=O)O)N=C(NC2=O)N CH$IUPAC: InChI=1S/C8H9N5O4/c9-8-11-6-5(7(16)12-8)10-2-13(6)3-17-1-4(14)15/h2H,1,3H2,(H,14,15)(H3,9,11,12,16) CH$LINK: CAS 80685-22-9 CH$LINK: INCHIKEY MICNQLKUSOVNNG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011417.txt b/BAFG/MSBNK-BAFG-CSL23111011417.txt index 1b302ca2d5f..0168e727282 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011417.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011417.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=NC2=C(N1COCC(=O)O)N=C(NC2=O)N CH$IUPAC: InChI=1S/C8H9N5O4/c9-8-11-6-5(7(16)12-8)10-2-13(6)3-17-1-4(14)15/h2H,1,3H2,(H,14,15)(H3,9,11,12,16) CH$LINK: CAS 80685-22-9 CH$LINK: INCHIKEY MICNQLKUSOVNNG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011418.txt b/BAFG/MSBNK-BAFG-CSL23111011418.txt index c2fafb08921..af3b8616c6b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011418.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011418.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=NC2=C(N1COCC(=O)O)N=C(NC2=O)N CH$IUPAC: InChI=1S/C8H9N5O4/c9-8-11-6-5(7(16)12-8)10-2-13(6)3-17-1-4(14)15/h2H,1,3H2,(H,14,15)(H3,9,11,12,16) CH$LINK: CAS 80685-22-9 CH$LINK: INCHIKEY MICNQLKUSOVNNG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011419.txt b/BAFG/MSBNK-BAFG-CSL23111011419.txt index aa1b581a1a8..f7122e36151 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011419.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011419.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=NC2=C(N1COCC(=O)O)N=C(NC2=O)N CH$IUPAC: InChI=1S/C8H9N5O4/c9-8-11-6-5(7(16)12-8)10-2-13(6)3-17-1-4(14)15/h2H,1,3H2,(H,14,15)(H3,9,11,12,16) CH$LINK: CAS 80685-22-9 CH$LINK: INCHIKEY MICNQLKUSOVNNG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011420.txt b/BAFG/MSBNK-BAFG-CSL23111011420.txt index 183ada19dcf..ef4a0f958fa 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011420.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011420.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=NC2=C(N1COCC(=O)O)N=C(NC2=O)N CH$IUPAC: InChI=1S/C8H9N5O4/c9-8-11-6-5(7(16)12-8)10-2-13(6)3-17-1-4(14)15/h2H,1,3H2,(H,14,15)(H3,9,11,12,16) CH$LINK: CAS 80685-22-9 CH$LINK: INCHIKEY MICNQLKUSOVNNG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011421.txt b/BAFG/MSBNK-BAFG-CSL23111011421.txt index e667cab5e14..d6f74c79f9b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011421.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011421.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=NC2=C(N1COCC(=O)O)N=C(NC2=O)N CH$IUPAC: InChI=1S/C8H9N5O4/c9-8-11-6-5(7(16)12-8)10-2-13(6)3-17-1-4(14)15/h2H,1,3H2,(H,14,15)(H3,9,11,12,16) CH$LINK: CAS 80685-22-9 CH$LINK: INCHIKEY MICNQLKUSOVNNG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011422.txt b/BAFG/MSBNK-BAFG-CSL23111011422.txt index 1fb6494c86c..586228c807a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011422.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011422.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=NC2=C(N1COCC(=O)O)N=C(NC2=O)N CH$IUPAC: InChI=1S/C8H9N5O4/c9-8-11-6-5(7(16)12-8)10-2-13(6)3-17-1-4(14)15/h2H,1,3H2,(H,14,15)(H3,9,11,12,16) CH$LINK: CAS 80685-22-9 CH$LINK: INCHIKEY MICNQLKUSOVNNG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011423.txt b/BAFG/MSBNK-BAFG-CSL23111011423.txt index ee9a5bc2a6c..b136f967b39 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011423.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011423.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=NC2=C(N1COCC(=O)O)N=C(NC2=O)N CH$IUPAC: InChI=1S/C8H9N5O4/c9-8-11-6-5(7(16)12-8)10-2-13(6)3-17-1-4(14)15/h2H,1,3H2,(H,14,15)(H3,9,11,12,16) CH$LINK: CAS 80685-22-9 CH$LINK: INCHIKEY MICNQLKUSOVNNG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011424.txt b/BAFG/MSBNK-BAFG-CSL23111011424.txt index 3963354ea17..43bb1ae67d4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011424.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011424.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C=NC2=C1NC(=O)NC2=O CH$IUPAC: InChI=1S/C6H6N4O2/c1-10-2-7-3-4(10)8-6(12)9-5(3)11/h2H,1H3,(H2,8,9,11,12) CH$LINK: CAS 1198-33-0 CH$LINK: INCHIKEY DHNIKYWYTSMDDA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011425.txt b/BAFG/MSBNK-BAFG-CSL23111011425.txt index 7ff106bf69a..a447f34722f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011425.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011425.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C=NC2=C1NC(=O)NC2=O CH$IUPAC: InChI=1S/C6H6N4O2/c1-10-2-7-3-4(10)8-6(12)9-5(3)11/h2H,1H3,(H2,8,9,11,12) CH$LINK: CAS 1198-33-0 CH$LINK: INCHIKEY DHNIKYWYTSMDDA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011426.txt b/BAFG/MSBNK-BAFG-CSL23111011426.txt index 8f74387b449..208db698899 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011426.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011426.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C=NC2=C1NC(=O)NC2=O CH$IUPAC: InChI=1S/C6H6N4O2/c1-10-2-7-3-4(10)8-6(12)9-5(3)11/h2H,1H3,(H2,8,9,11,12) CH$LINK: CAS 1198-33-0 CH$LINK: INCHIKEY DHNIKYWYTSMDDA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011427.txt b/BAFG/MSBNK-BAFG-CSL23111011427.txt index 06075891e49..8fb27597152 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011427.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011427.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C=NC2=C1NC(=O)NC2=O CH$IUPAC: InChI=1S/C6H6N4O2/c1-10-2-7-3-4(10)8-6(12)9-5(3)11/h2H,1H3,(H2,8,9,11,12) CH$LINK: CAS 1198-33-0 CH$LINK: INCHIKEY DHNIKYWYTSMDDA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011428.txt b/BAFG/MSBNK-BAFG-CSL23111011428.txt index b9e525c094c..85df005ea75 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011428.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011428.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C=NC2=C1NC(=O)NC2=O CH$IUPAC: InChI=1S/C6H6N4O2/c1-10-2-7-3-4(10)8-6(12)9-5(3)11/h2H,1H3,(H2,8,9,11,12) CH$LINK: CAS 1198-33-0 CH$LINK: INCHIKEY DHNIKYWYTSMDDA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011429.txt b/BAFG/MSBNK-BAFG-CSL23111011429.txt index 4850a8b96d9..b079395c6b2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011429.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011429.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C=NC2=C1NC(=O)NC2=O CH$IUPAC: InChI=1S/C6H6N4O2/c1-10-2-7-3-4(10)8-6(12)9-5(3)11/h2H,1H3,(H2,8,9,11,12) CH$LINK: CAS 1198-33-0 CH$LINK: INCHIKEY DHNIKYWYTSMDDA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011430.txt b/BAFG/MSBNK-BAFG-CSL23111011430.txt index d42229dec84..d17e23c58f3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011430.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011430.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C=NC2=C1NC(=O)NC2=O CH$IUPAC: InChI=1S/C6H6N4O2/c1-10-2-7-3-4(10)8-6(12)9-5(3)11/h2H,1H3,(H2,8,9,11,12) CH$LINK: CAS 1198-33-0 CH$LINK: INCHIKEY DHNIKYWYTSMDDA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011431.txt b/BAFG/MSBNK-BAFG-CSL23111011431.txt index a049acfb077..6c4f93e0b94 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011431.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011431.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C=NC2=C1NC(=O)NC2=O CH$IUPAC: InChI=1S/C6H6N4O2/c1-10-2-7-3-4(10)8-6(12)9-5(3)11/h2H,1H3,(H2,8,9,11,12) CH$LINK: CAS 1198-33-0 CH$LINK: INCHIKEY DHNIKYWYTSMDDA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011432.txt b/BAFG/MSBNK-BAFG-CSL23111011432.txt index c76e776a096..b36ef816b52 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011432.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011432.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C=NC2=C1NC(=O)NC2=O CH$IUPAC: InChI=1S/C6H6N4O2/c1-10-2-7-3-4(10)8-6(12)9-5(3)11/h2H,1H3,(H2,8,9,11,12) CH$LINK: CAS 1198-33-0 CH$LINK: INCHIKEY DHNIKYWYTSMDDA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011433.txt b/BAFG/MSBNK-BAFG-CSL23111011433.txt index bf0845960fa..863e646ab16 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011433.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011433.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C=NC2=C1NC(=O)NC2=O CH$IUPAC: InChI=1S/C6H6N4O2/c1-10-2-7-3-4(10)8-6(12)9-5(3)11/h2H,1H3,(H2,8,9,11,12) CH$LINK: CAS 1198-33-0 CH$LINK: INCHIKEY DHNIKYWYTSMDDA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011434.txt b/BAFG/MSBNK-BAFG-CSL23111011434.txt index b2673e8c4a2..9b8aca83153 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011434.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011434.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C=NC2=C1NC(=O)NC2=O CH$IUPAC: InChI=1S/C6H6N4O2/c1-10-2-7-3-4(10)8-6(12)9-5(3)11/h2H,1H3,(H2,8,9,11,12) CH$LINK: CAS 1198-33-0 CH$LINK: INCHIKEY DHNIKYWYTSMDDA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011435.txt b/BAFG/MSBNK-BAFG-CSL23111011435.txt index 04d2d8d4e1e..2f19597b54d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011435.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011435.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C=NC2=C1NC(=O)NC2=O CH$IUPAC: InChI=1S/C6H6N4O2/c1-10-2-7-3-4(10)8-6(12)9-5(3)11/h2H,1H3,(H2,8,9,11,12) CH$LINK: CAS 1198-33-0 CH$LINK: INCHIKEY DHNIKYWYTSMDDA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011436.txt b/BAFG/MSBNK-BAFG-CSL23111011436.txt index dc756bc84fe..d96c5d89b7c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011436.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011436.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C=NC2=C1NC(=O)NC2=O CH$IUPAC: InChI=1S/C6H6N4O2/c1-10-2-7-3-4(10)8-6(12)9-5(3)11/h2H,1H3,(H2,8,9,11,12) CH$LINK: CAS 1198-33-0 CH$LINK: INCHIKEY DHNIKYWYTSMDDA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011437.txt b/BAFG/MSBNK-BAFG-CSL23111011437.txt index 67b672c8212..fa71732f074 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011437.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011437.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C=NC2=NC=NC2=C1N CH$IUPAC: InChI=1S/C6H7N5/c1-11-3-10-6-4(5(11)7)8-2-9-6/h2-3H,7H2,1H3 CH$LINK: CAS 5142-22-3 CH$LINK: INCHIKEY HPZMWTNATZPBIH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011438.txt b/BAFG/MSBNK-BAFG-CSL23111011438.txt index d0fe5fa48f7..a5ed43a0799 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011438.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011438.txt @@ -15,6 +15,7 @@ CH$SMILES: C(CCC(=O)O)CC(=O)O CH$IUPAC: InChI=1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10) CH$LINK: CAS 124-04-9 CH$LINK: INCHIKEY WNLRTRBMVRJNCN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000262; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty acids and conjugates AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011439.txt b/BAFG/MSBNK-BAFG-CSL23111011439.txt index 36de1c7b4be..fe831f3e0b2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011439.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011439.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)C2C(=O)C3=CC=CC=C3C2=O CH$IUPAC: InChI=1S/C15H10O2/c16-14-11-8-4-5-9-12(11)15(17)13(14)10-6-2-1-3-7-10/h1-9,13H CH$LINK: CAS 83-12-5 CH$LINK: INCHIKEY NFBAXHOPROOJAW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001151; Organic compounds; Benzenoids; Indanes; Indanones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011440.txt b/BAFG/MSBNK-BAFG-CSL23111011440.txt index 8aa0c78498b..525e6cebcec 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011440.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011440.txt @@ -15,6 +15,7 @@ CH$SMILES: C1C(C(OC1N2C=NC3=C2NC(=NC3=O)N)CO)O CH$IUPAC: InChI=1S/C10H13N5O4/c11-10-13-8-7(9(18)14-10)12-3-15(8)6-1-4(17)5(2-16)19-6/h3-6,16-17H,1-2H2,(H3,11,13,14,18) CH$LINK: CAS 116002-28-9 CH$LINK: INCHIKEY YKBGVTZYEHREMT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002177; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleosides; Purine 2'-deoxyribonucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011441.txt b/BAFG/MSBNK-BAFG-CSL23111011441.txt index 626540ef027..d572819d2d3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011441.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011441.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cc2c(cc1C(=C)c3ccc(cc3)C(O)=O)C(C)(C)CCC2(C)C CH$IUPAC: InChI=1S/C24H28O2/c1-15-13-20-21(24(5,6)12-11-23(20,3)4)14-19(15)16(2)17-7-9-18(10-8-17)22(25)26/h7-10,13-14H,2,11-12H2,1,3-6H3,(H,25,26) CH$LINK: CAS 153559-49-0 CH$LINK: INCHIKEY NAVMQTYZDKMPEU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001606; Organic compounds; Lipids and lipid-like molecules; Prenol lipids; Retinoids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011442.txt b/BAFG/MSBNK-BAFG-CSL23111011442.txt index 2b0b609fb35..07538a4ab5c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011442.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011442.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C1=CC=C(C=C1)C(=C2C=CC(=[N+](C)C)C=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C23H25N2/c1-24(2)21-14-10-19(11-15-21)23(18-8-6-5-7-9-18)20-12-16-22(17-13-20)25(3)4/h5-17H,1-4H3/q+1 CH$LINK: CAS 10309-95-2 CH$LINK: INCHIKEY VFCNQNZNPKRXIT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011443.txt b/BAFG/MSBNK-BAFG-CSL23111011443.txt index f91726c0135..2fd804be141 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011443.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011443.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C1=CC=C(C=C1)C(=C2C=CC(=[N+](C)C)C=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C23H25N2/c1-24(2)21-14-10-19(11-15-21)23(18-8-6-5-7-9-18)20-12-16-22(17-13-20)25(3)4/h5-17H,1-4H3/q+1 CH$LINK: CAS 10309-95-2 CH$LINK: INCHIKEY VFCNQNZNPKRXIT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011444.txt b/BAFG/MSBNK-BAFG-CSL23111011444.txt index c134d2bff48..bebe47c0399 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011444.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011444.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C1=CC=C(C=C1)C(=C2C=CC(=[N+](C)C)C=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C23H25N2/c1-24(2)21-14-10-19(11-15-21)23(18-8-6-5-7-9-18)20-12-16-22(17-13-20)25(3)4/h5-17H,1-4H3/q+1 CH$LINK: CAS 10309-95-2 CH$LINK: INCHIKEY VFCNQNZNPKRXIT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011445.txt b/BAFG/MSBNK-BAFG-CSL23111011445.txt index 43ce8014a13..a4fdd1ba5a4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011445.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011445.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C1=CC=C(C=C1)C(=C2C=CC(=[N+](C)C)C=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C23H25N2/c1-24(2)21-14-10-19(11-15-21)23(18-8-6-5-7-9-18)20-12-16-22(17-13-20)25(3)4/h5-17H,1-4H3/q+1 CH$LINK: CAS 10309-95-2 CH$LINK: INCHIKEY VFCNQNZNPKRXIT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011446.txt b/BAFG/MSBNK-BAFG-CSL23111011446.txt index a6b4d1804d9..cac8892852f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011446.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011446.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C1=CC=C(C=C1)C(=C2C=CC(=[N+](C)C)C=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C23H25N2/c1-24(2)21-14-10-19(11-15-21)23(18-8-6-5-7-9-18)20-12-16-22(17-13-20)25(3)4/h5-17H,1-4H3/q+1 CH$LINK: CAS 10309-95-2 CH$LINK: INCHIKEY VFCNQNZNPKRXIT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011447.txt b/BAFG/MSBNK-BAFG-CSL23111011447.txt index 23225789754..32ac3c47fde 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011447.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011447.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C1=CC=C(C=C1)C(=C2C=CC(=[N+](C)C)C=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C23H25N2/c1-24(2)21-14-10-19(11-15-21)23(18-8-6-5-7-9-18)20-12-16-22(17-13-20)25(3)4/h5-17H,1-4H3/q+1 CH$LINK: CAS 10309-95-2 CH$LINK: INCHIKEY VFCNQNZNPKRXIT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011448.txt b/BAFG/MSBNK-BAFG-CSL23111011448.txt index b8d894bda03..58bacc55d9e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011448.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011448.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C1=CC=C(C=C1)C(=C2C=CC(=[N+](C)C)C=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C23H25N2/c1-24(2)21-14-10-19(11-15-21)23(18-8-6-5-7-9-18)20-12-16-22(17-13-20)25(3)4/h5-17H,1-4H3/q+1 CH$LINK: CAS 10309-95-2 CH$LINK: INCHIKEY VFCNQNZNPKRXIT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011449.txt b/BAFG/MSBNK-BAFG-CSL23111011449.txt index 99e42ded977..1225af69490 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011449.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011449.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C1=CC=C(C=C1)C(=C2C=CC(=[N+](C)C)C=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C23H25N2/c1-24(2)21-14-10-19(11-15-21)23(18-8-6-5-7-9-18)20-12-16-22(17-13-20)25(3)4/h5-17H,1-4H3/q+1 CH$LINK: CAS 10309-95-2 CH$LINK: INCHIKEY VFCNQNZNPKRXIT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011450.txt b/BAFG/MSBNK-BAFG-CSL23111011450.txt index 80955caa5ca..abace88d5ab 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011450.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011450.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C1=CC=C(C=C1)C(=C2C=CC(=[N+](C)C)C=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C23H25N2/c1-24(2)21-14-10-19(11-15-21)23(18-8-6-5-7-9-18)20-12-16-22(17-13-20)25(3)4/h5-17H,1-4H3/q+1 CH$LINK: CAS 10309-95-2 CH$LINK: INCHIKEY VFCNQNZNPKRXIT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011451.txt b/BAFG/MSBNK-BAFG-CSL23111011451.txt index d0ec3cc6670..1f10f28e537 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011451.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011451.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C1=CC=C(C=C1)C(=C2C=CC(=[N+](C)C)C=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C23H25N2/c1-24(2)21-14-10-19(11-15-21)23(18-8-6-5-7-9-18)20-12-16-22(17-13-20)25(3)4/h5-17H,1-4H3/q+1 CH$LINK: CAS 10309-95-2 CH$LINK: INCHIKEY VFCNQNZNPKRXIT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011452.txt b/BAFG/MSBNK-BAFG-CSL23111011452.txt index 7b00b44e60b..bd5fde98c61 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011452.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011452.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C1=CC=C(C=C1)C(=C2C=CC(=[N+](C)C)C=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C23H25N2/c1-24(2)21-14-10-19(11-15-21)23(18-8-6-5-7-9-18)20-12-16-22(17-13-20)25(3)4/h5-17H,1-4H3/q+1 CH$LINK: CAS 10309-95-2 CH$LINK: INCHIKEY VFCNQNZNPKRXIT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011453.txt b/BAFG/MSBNK-BAFG-CSL23111011453.txt index 97ff3b61bc7..bb1355898ff 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011453.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011453.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C1=CC=C(C=C1)C(=C2C=CC(=[N+](C)C)C=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C23H25N2/c1-24(2)21-14-10-19(11-15-21)23(18-8-6-5-7-9-18)20-12-16-22(17-13-20)25(3)4/h5-17H,1-4H3/q+1 CH$LINK: CAS 10309-95-2 CH$LINK: INCHIKEY VFCNQNZNPKRXIT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011454.txt b/BAFG/MSBNK-BAFG-CSL23111011454.txt index 5b5ffcd8f18..b56c762cc4b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011454.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011454.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C1=CC=C(C=C1)C(=C2C=CC(=[N+](C)C)C=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C23H25N2/c1-24(2)21-14-10-19(11-15-21)23(18-8-6-5-7-9-18)20-12-16-22(17-13-20)25(3)4/h5-17H,1-4H3/q+1 CH$LINK: CAS 10309-95-2 CH$LINK: INCHIKEY VFCNQNZNPKRXIT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011455.txt b/BAFG/MSBNK-BAFG-CSL23111011455.txt index 937a3e6ba40..9f46a7166ad 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011455.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011455.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C1=CC=C(C=C1)C(=C2C=CC(=[N+](C)C)C=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C23H25N2/c1-24(2)21-14-10-19(11-15-21)23(18-8-6-5-7-9-18)20-12-16-22(17-13-20)25(3)4/h5-17H,1-4H3/q+1 CH$LINK: CAS 10309-95-2 CH$LINK: INCHIKEY VFCNQNZNPKRXIT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011456.txt b/BAFG/MSBNK-BAFG-CSL23111011456.txt index e63d19c4ba6..7fa702a0d95 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011456.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011456.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C1=CC=C(C=C1)C(=C2C=CC(=[N+](C)C)C=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C23H25N2/c1-24(2)21-14-10-19(11-15-21)23(18-8-6-5-7-9-18)20-12-16-22(17-13-20)25(3)4/h5-17H,1-4H3/q+1 CH$LINK: CAS 10309-95-2 CH$LINK: INCHIKEY VFCNQNZNPKRXIT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011457.txt b/BAFG/MSBNK-BAFG-CSL23111011457.txt index 3acb143aceb..107e0a0de07 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011457.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011457.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C1=CC=C(C=C1)C(=C2C=CC(=[N+](C)C)C=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C23H25N2/c1-24(2)21-14-10-19(11-15-21)23(18-8-6-5-7-9-18)20-12-16-22(17-13-20)25(3)4/h5-17H,1-4H3/q+1 CH$LINK: CAS 10309-95-2 CH$LINK: INCHIKEY VFCNQNZNPKRXIT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011458.txt b/BAFG/MSBNK-BAFG-CSL23111011458.txt index 1d2c6bf612f..aa3c2c3fc09 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011458.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011458.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)[P+](CC2=CC=C(C=C2)[N+](=O)[O-])(C3=CC=CC=C3)C4=CC=CC=C4 CH$IUPAC: InChI=1S/C25H21NO2P/c27-26(28)22-18-16-21(17-19-22)20-29(23-10-4-1-5-11-23,24-12-6-2-7-13-24)25-14-8-3-9-15-25/h1-19H,20H2/q+1 CH$LINK: CAS 1530-42-3 CH$LINK: INCHIKEY ZFMVEZFICPFPQL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011459.txt b/BAFG/MSBNK-BAFG-CSL23111011459.txt index 3922bd7e07c..cdeb6807120 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011459.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011459.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)[P+](CC2=CC=C(C=C2)[N+](=O)[O-])(C3=CC=CC=C3)C4=CC=CC=C4 CH$IUPAC: InChI=1S/C25H21NO2P/c27-26(28)22-18-16-21(17-19-22)20-29(23-10-4-1-5-11-23,24-12-6-2-7-13-24)25-14-8-3-9-15-25/h1-19H,20H2/q+1 CH$LINK: CAS 1530-42-3 CH$LINK: INCHIKEY ZFMVEZFICPFPQL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011460.txt b/BAFG/MSBNK-BAFG-CSL23111011460.txt index e07b2d43a06..c248ac5625a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011460.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011460.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)[P+](CC2=CC=C(C=C2)[N+](=O)[O-])(C3=CC=CC=C3)C4=CC=CC=C4 CH$IUPAC: InChI=1S/C25H21NO2P/c27-26(28)22-18-16-21(17-19-22)20-29(23-10-4-1-5-11-23,24-12-6-2-7-13-24)25-14-8-3-9-15-25/h1-19H,20H2/q+1 CH$LINK: CAS 1530-42-3 CH$LINK: INCHIKEY ZFMVEZFICPFPQL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011461.txt b/BAFG/MSBNK-BAFG-CSL23111011461.txt index b35daaca953..29d085c2d09 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011461.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011461.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)[P+](CC2=CC=C(C=C2)[N+](=O)[O-])(C3=CC=CC=C3)C4=CC=CC=C4 CH$IUPAC: InChI=1S/C25H21NO2P/c27-26(28)22-18-16-21(17-19-22)20-29(23-10-4-1-5-11-23,24-12-6-2-7-13-24)25-14-8-3-9-15-25/h1-19H,20H2/q+1 CH$LINK: CAS 1530-42-3 CH$LINK: INCHIKEY ZFMVEZFICPFPQL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011462.txt b/BAFG/MSBNK-BAFG-CSL23111011462.txt index 2e6581931c8..d43d825604c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011462.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011462.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)[P+](CC2=CC=C(C=C2)[N+](=O)[O-])(C3=CC=CC=C3)C4=CC=CC=C4 CH$IUPAC: InChI=1S/C25H21NO2P/c27-26(28)22-18-16-21(17-19-22)20-29(23-10-4-1-5-11-23,24-12-6-2-7-13-24)25-14-8-3-9-15-25/h1-19H,20H2/q+1 CH$LINK: CAS 1530-42-3 CH$LINK: INCHIKEY ZFMVEZFICPFPQL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011463.txt b/BAFG/MSBNK-BAFG-CSL23111011463.txt index 7b39e6ba683..126f970af7b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011463.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011463.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)[P+](CC2=CC=C(C=C2)[N+](=O)[O-])(C3=CC=CC=C3)C4=CC=CC=C4 CH$IUPAC: InChI=1S/C25H21NO2P/c27-26(28)22-18-16-21(17-19-22)20-29(23-10-4-1-5-11-23,24-12-6-2-7-13-24)25-14-8-3-9-15-25/h1-19H,20H2/q+1 CH$LINK: CAS 1530-42-3 CH$LINK: INCHIKEY ZFMVEZFICPFPQL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011464.txt b/BAFG/MSBNK-BAFG-CSL23111011464.txt index a3a04437305..461b2f52d25 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011464.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011464.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)[P+](CC2=CC=C(C=C2)[N+](=O)[O-])(C3=CC=CC=C3)C4=CC=CC=C4 CH$IUPAC: InChI=1S/C25H21NO2P/c27-26(28)22-18-16-21(17-19-22)20-29(23-10-4-1-5-11-23,24-12-6-2-7-13-24)25-14-8-3-9-15-25/h1-19H,20H2/q+1 CH$LINK: CAS 1530-42-3 CH$LINK: INCHIKEY ZFMVEZFICPFPQL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011465.txt b/BAFG/MSBNK-BAFG-CSL23111011465.txt index b1ad97218ee..04e4b865df6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011465.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011465.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)[P+](CC2=CC=C(C=C2)[N+](=O)[O-])(C3=CC=CC=C3)C4=CC=CC=C4 CH$IUPAC: InChI=1S/C25H21NO2P/c27-26(28)22-18-16-21(17-19-22)20-29(23-10-4-1-5-11-23,24-12-6-2-7-13-24)25-14-8-3-9-15-25/h1-19H,20H2/q+1 CH$LINK: CAS 1530-42-3 CH$LINK: INCHIKEY ZFMVEZFICPFPQL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011466.txt b/BAFG/MSBNK-BAFG-CSL23111011466.txt index f7da8d3ec30..9e4cbfa01b5 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011466.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011466.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)[P+](CC2=CC=C(C=C2)[N+](=O)[O-])(C3=CC=CC=C3)C4=CC=CC=C4 CH$IUPAC: InChI=1S/C25H21NO2P/c27-26(28)22-18-16-21(17-19-22)20-29(23-10-4-1-5-11-23,24-12-6-2-7-13-24)25-14-8-3-9-15-25/h1-19H,20H2/q+1 CH$LINK: CAS 1530-42-3 CH$LINK: INCHIKEY ZFMVEZFICPFPQL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011467.txt b/BAFG/MSBNK-BAFG-CSL23111011467.txt index 7b349b13ec3..79f8ef160a8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011467.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011467.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)[P+](CC2=CC=C(C=C2)[N+](=O)[O-])(C3=CC=CC=C3)C4=CC=CC=C4 CH$IUPAC: InChI=1S/C25H21NO2P/c27-26(28)22-18-16-21(17-19-22)20-29(23-10-4-1-5-11-23,24-12-6-2-7-13-24)25-14-8-3-9-15-25/h1-19H,20H2/q+1 CH$LINK: CAS 1530-42-3 CH$LINK: INCHIKEY ZFMVEZFICPFPQL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011468.txt b/BAFG/MSBNK-BAFG-CSL23111011468.txt index ce1bcd03e82..27e4d35718d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011468.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011468.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)[P+](CC2=CC=C(C=C2)[N+](=O)[O-])(C3=CC=CC=C3)C4=CC=CC=C4 CH$IUPAC: InChI=1S/C25H21NO2P/c27-26(28)22-18-16-21(17-19-22)20-29(23-10-4-1-5-11-23,24-12-6-2-7-13-24)25-14-8-3-9-15-25/h1-19H,20H2/q+1 CH$LINK: CAS 1530-42-3 CH$LINK: INCHIKEY ZFMVEZFICPFPQL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011469.txt b/BAFG/MSBNK-BAFG-CSL23111011469.txt index 3b9e1096d1c..c36ed62f564 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011469.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011469.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)[P+](CC2=CC=C(C=C2)[N+](=O)[O-])(C3=CC=CC=C3)C4=CC=CC=C4 CH$IUPAC: InChI=1S/C25H21NO2P/c27-26(28)22-18-16-21(17-19-22)20-29(23-10-4-1-5-11-23,24-12-6-2-7-13-24)25-14-8-3-9-15-25/h1-19H,20H2/q+1 CH$LINK: CAS 1530-42-3 CH$LINK: INCHIKEY ZFMVEZFICPFPQL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011470.txt b/BAFG/MSBNK-BAFG-CSL23111011470.txt index 21cebd5ccc4..d35547b95a8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011470.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011470.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)[P+](CC2=CC=C(C=C2)[N+](=O)[O-])(C3=CC=CC=C3)C4=CC=CC=C4 CH$IUPAC: InChI=1S/C25H21NO2P/c27-26(28)22-18-16-21(17-19-22)20-29(23-10-4-1-5-11-23,24-12-6-2-7-13-24)25-14-8-3-9-15-25/h1-19H,20H2/q+1 CH$LINK: CAS 1530-42-3 CH$LINK: INCHIKEY ZFMVEZFICPFPQL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011471.txt b/BAFG/MSBNK-BAFG-CSL23111011471.txt index 15a356d5f90..819fe054673 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011471.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011471.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)[P+](CC2=CC=C(C=C2)[N+](=O)[O-])(C3=CC=CC=C3)C4=CC=CC=C4 CH$IUPAC: InChI=1S/C25H21NO2P/c27-26(28)22-18-16-21(17-19-22)20-29(23-10-4-1-5-11-23,24-12-6-2-7-13-24)25-14-8-3-9-15-25/h1-19H,20H2/q+1 CH$LINK: CAS 1530-42-3 CH$LINK: INCHIKEY ZFMVEZFICPFPQL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011472.txt b/BAFG/MSBNK-BAFG-CSL23111011472.txt index 1bbdcedf08d..cd618de858d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011472.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011472.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)[P+](CC2=CC=C(C=C2)[N+](=O)[O-])(C3=CC=CC=C3)C4=CC=CC=C4 CH$IUPAC: InChI=1S/C25H21NO2P/c27-26(28)22-18-16-21(17-19-22)20-29(23-10-4-1-5-11-23,24-12-6-2-7-13-24)25-14-8-3-9-15-25/h1-19H,20H2/q+1 CH$LINK: CAS 1530-42-3 CH$LINK: INCHIKEY ZFMVEZFICPFPQL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011473.txt b/BAFG/MSBNK-BAFG-CSL23111011473.txt index e8440d6e29b..ed348b1f1a6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011473.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011473.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)[P+](CC2=CC=C(C=C2)[N+](=O)[O-])(C3=CC=CC=C3)C4=CC=CC=C4 CH$IUPAC: InChI=1S/C25H21NO2P/c27-26(28)22-18-16-21(17-19-22)20-29(23-10-4-1-5-11-23,24-12-6-2-7-13-24)25-14-8-3-9-15-25/h1-19H,20H2/q+1 CH$LINK: CAS 1530-42-3 CH$LINK: INCHIKEY ZFMVEZFICPFPQL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011474.txt b/BAFG/MSBNK-BAFG-CSL23111011474.txt index a4d5be5b5b3..b273ebb91aa 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011474.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011474.txt @@ -15,6 +15,7 @@ CH$SMILES: NC1=CC=CC=C1C[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4 CH$IUPAC: InChI=1S/C25H23NP/c26-25-19-11-10-12-21(25)20-27(22-13-4-1-5-14-22,23-15-6-2-7-16-23)24-17-8-3-9-18-24/h1-19H,20,26H2/q+1 CH$LINK: CAS 78133-84-3 CH$LINK: INCHIKEY ZWVVKPCCLZHUDJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011475.txt b/BAFG/MSBNK-BAFG-CSL23111011475.txt index e7e28cddd51..7a2f4cafc62 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011475.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011475.txt @@ -15,6 +15,7 @@ CH$SMILES: NC1=CC=CC=C1C[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4 CH$IUPAC: InChI=1S/C25H23NP/c26-25-19-11-10-12-21(25)20-27(22-13-4-1-5-14-22,23-15-6-2-7-16-23)24-17-8-3-9-18-24/h1-19H,20,26H2/q+1 CH$LINK: CAS 78133-84-3 CH$LINK: INCHIKEY ZWVVKPCCLZHUDJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011476.txt b/BAFG/MSBNK-BAFG-CSL23111011476.txt index c659188a3c8..d772c9d671b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011476.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011476.txt @@ -15,6 +15,7 @@ CH$SMILES: NC1=CC=CC=C1C[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4 CH$IUPAC: InChI=1S/C25H23NP/c26-25-19-11-10-12-21(25)20-27(22-13-4-1-5-14-22,23-15-6-2-7-16-23)24-17-8-3-9-18-24/h1-19H,20,26H2/q+1 CH$LINK: CAS 78133-84-3 CH$LINK: INCHIKEY ZWVVKPCCLZHUDJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011477.txt b/BAFG/MSBNK-BAFG-CSL23111011477.txt index c420e269072..35b9c321a87 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011477.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011477.txt @@ -15,6 +15,7 @@ CH$SMILES: NC1=CC=CC=C1C[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4 CH$IUPAC: InChI=1S/C25H23NP/c26-25-19-11-10-12-21(25)20-27(22-13-4-1-5-14-22,23-15-6-2-7-16-23)24-17-8-3-9-18-24/h1-19H,20,26H2/q+1 CH$LINK: CAS 78133-84-3 CH$LINK: INCHIKEY ZWVVKPCCLZHUDJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011478.txt b/BAFG/MSBNK-BAFG-CSL23111011478.txt index 0af387db276..1f8c629ef5d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011478.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011478.txt @@ -15,6 +15,7 @@ CH$SMILES: NC1=CC=CC=C1C[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4 CH$IUPAC: InChI=1S/C25H23NP/c26-25-19-11-10-12-21(25)20-27(22-13-4-1-5-14-22,23-15-6-2-7-16-23)24-17-8-3-9-18-24/h1-19H,20,26H2/q+1 CH$LINK: CAS 78133-84-3 CH$LINK: INCHIKEY ZWVVKPCCLZHUDJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011479.txt b/BAFG/MSBNK-BAFG-CSL23111011479.txt index 4e9bbfb3d92..bf512d627ce 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011479.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011479.txt @@ -15,6 +15,7 @@ CH$SMILES: NC1=CC=CC=C1C[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4 CH$IUPAC: InChI=1S/C25H23NP/c26-25-19-11-10-12-21(25)20-27(22-13-4-1-5-14-22,23-15-6-2-7-16-23)24-17-8-3-9-18-24/h1-19H,20,26H2/q+1 CH$LINK: CAS 78133-84-3 CH$LINK: INCHIKEY ZWVVKPCCLZHUDJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011480.txt b/BAFG/MSBNK-BAFG-CSL23111011480.txt index ae8be711f4e..cf4fd9f77dc 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011480.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011480.txt @@ -15,6 +15,7 @@ CH$SMILES: NC1=CC=CC=C1C[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4 CH$IUPAC: InChI=1S/C25H23NP/c26-25-19-11-10-12-21(25)20-27(22-13-4-1-5-14-22,23-15-6-2-7-16-23)24-17-8-3-9-18-24/h1-19H,20,26H2/q+1 CH$LINK: CAS 78133-84-3 CH$LINK: INCHIKEY ZWVVKPCCLZHUDJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011481.txt b/BAFG/MSBNK-BAFG-CSL23111011481.txt index cff1c585eed..4fe1a1b6966 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011481.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011481.txt @@ -15,6 +15,7 @@ CH$SMILES: NC1=CC=CC=C1C[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4 CH$IUPAC: InChI=1S/C25H23NP/c26-25-19-11-10-12-21(25)20-27(22-13-4-1-5-14-22,23-15-6-2-7-16-23)24-17-8-3-9-18-24/h1-19H,20,26H2/q+1 CH$LINK: CAS 78133-84-3 CH$LINK: INCHIKEY ZWVVKPCCLZHUDJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011482.txt b/BAFG/MSBNK-BAFG-CSL23111011482.txt index 57333a19fe4..572f97324f7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011482.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011482.txt @@ -15,6 +15,7 @@ CH$SMILES: NC1=CC=CC=C1C[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4 CH$IUPAC: InChI=1S/C25H23NP/c26-25-19-11-10-12-21(25)20-27(22-13-4-1-5-14-22,23-15-6-2-7-16-23)24-17-8-3-9-18-24/h1-19H,20,26H2/q+1 CH$LINK: CAS 78133-84-3 CH$LINK: INCHIKEY ZWVVKPCCLZHUDJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011483.txt b/BAFG/MSBNK-BAFG-CSL23111011483.txt index f33517b1f16..ef4b760647b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011483.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011483.txt @@ -15,6 +15,7 @@ CH$SMILES: NC1=CC=CC=C1C[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4 CH$IUPAC: InChI=1S/C25H23NP/c26-25-19-11-10-12-21(25)20-27(22-13-4-1-5-14-22,23-15-6-2-7-16-23)24-17-8-3-9-18-24/h1-19H,20,26H2/q+1 CH$LINK: CAS 78133-84-3 CH$LINK: INCHIKEY ZWVVKPCCLZHUDJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011484.txt b/BAFG/MSBNK-BAFG-CSL23111011484.txt index c6a746dea46..d8d47908b2d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011484.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011484.txt @@ -15,6 +15,7 @@ CH$SMILES: NC1=CC=CC=C1C[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4 CH$IUPAC: InChI=1S/C25H23NP/c26-25-19-11-10-12-21(25)20-27(22-13-4-1-5-14-22,23-15-6-2-7-16-23)24-17-8-3-9-18-24/h1-19H,20,26H2/q+1 CH$LINK: CAS 78133-84-3 CH$LINK: INCHIKEY ZWVVKPCCLZHUDJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011485.txt b/BAFG/MSBNK-BAFG-CSL23111011485.txt index 0bd3162781c..8df4c306ba0 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011485.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011485.txt @@ -15,6 +15,7 @@ CH$SMILES: NC1=CC=CC=C1C[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4 CH$IUPAC: InChI=1S/C25H23NP/c26-25-19-11-10-12-21(25)20-27(22-13-4-1-5-14-22,23-15-6-2-7-16-23)24-17-8-3-9-18-24/h1-19H,20,26H2/q+1 CH$LINK: CAS 78133-84-3 CH$LINK: INCHIKEY ZWVVKPCCLZHUDJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011486.txt b/BAFG/MSBNK-BAFG-CSL23111011486.txt index b1cb5b35aa6..044719f9619 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011486.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011486.txt @@ -15,6 +15,7 @@ CH$SMILES: NC1=CC=CC=C1C[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4 CH$IUPAC: InChI=1S/C25H23NP/c26-25-19-11-10-12-21(25)20-27(22-13-4-1-5-14-22,23-15-6-2-7-16-23)24-17-8-3-9-18-24/h1-19H,20,26H2/q+1 CH$LINK: CAS 78133-84-3 CH$LINK: INCHIKEY ZWVVKPCCLZHUDJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011487.txt b/BAFG/MSBNK-BAFG-CSL23111011487.txt index 78d4eac8142..8d2d3625154 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011487.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011487.txt @@ -15,6 +15,7 @@ CH$SMILES: NC1=CC=CC=C1C[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4 CH$IUPAC: InChI=1S/C25H23NP/c26-25-19-11-10-12-21(25)20-27(22-13-4-1-5-14-22,23-15-6-2-7-16-23)24-17-8-3-9-18-24/h1-19H,20,26H2/q+1 CH$LINK: CAS 78133-84-3 CH$LINK: INCHIKEY ZWVVKPCCLZHUDJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011488.txt b/BAFG/MSBNK-BAFG-CSL23111011488.txt index 24905e4eee0..e403427f7b0 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011488.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011488.txt @@ -15,6 +15,7 @@ CH$SMILES: NC1=CC=CC=C1C[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4 CH$IUPAC: InChI=1S/C25H23NP/c26-25-19-11-10-12-21(25)20-27(22-13-4-1-5-14-22,23-15-6-2-7-16-23)24-17-8-3-9-18-24/h1-19H,20,26H2/q+1 CH$LINK: CAS 78133-84-3 CH$LINK: INCHIKEY ZWVVKPCCLZHUDJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011489.txt b/BAFG/MSBNK-BAFG-CSL23111011489.txt index 8de0bdaf33b..7b674eda3fa 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011489.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011489.txt @@ -15,6 +15,7 @@ CH$SMILES: NC1=CC=CC=C1C[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4 CH$IUPAC: InChI=1S/C25H23NP/c26-25-19-11-10-12-21(25)20-27(22-13-4-1-5-14-22,23-15-6-2-7-16-23)24-17-8-3-9-18-24/h1-19H,20,26H2/q+1 CH$LINK: CAS 78133-84-3 CH$LINK: INCHIKEY ZWVVKPCCLZHUDJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011490.txt b/BAFG/MSBNK-BAFG-CSL23111011490.txt index 04633334e6c..666f7829cf3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011490.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011490.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)CC(C)(C)C1=CC=C(C=C1)OCCOCC[N+](C)(C)CC2=CC=CC=C2 CH$IUPAC: InChI=1S/C27H42NO2/c1-26(2,3)22-27(4,5)24-13-15-25(16-14-24)30-20-19-29-18-17-28(6,7)21-23-11-9-8-10-12-23/h8-16H,17-22H2,1-7H3/q+1 CH$LINK: CAS 10172-60-8 CH$LINK: INCHIKEY SIYLLGKDQZGJHK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002811; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylpropanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011491.txt b/BAFG/MSBNK-BAFG-CSL23111011491.txt index 02fe76b6388..56f98ec1d62 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011491.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011491.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)CC(C)(C)C1=CC=C(C=C1)OCCOCC[N+](C)(C)CC2=CC=CC=C2 CH$IUPAC: InChI=1S/C27H42NO2/c1-26(2,3)22-27(4,5)24-13-15-25(16-14-24)30-20-19-29-18-17-28(6,7)21-23-11-9-8-10-12-23/h8-16H,17-22H2,1-7H3/q+1 CH$LINK: CAS 10172-60-8 CH$LINK: INCHIKEY SIYLLGKDQZGJHK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002811; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylpropanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011492.txt b/BAFG/MSBNK-BAFG-CSL23111011492.txt index 68ccc176fec..f615916491e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011492.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011492.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)CC(C)(C)C1=CC=C(C=C1)OCCOCC[N+](C)(C)CC2=CC=CC=C2 CH$IUPAC: InChI=1S/C27H42NO2/c1-26(2,3)22-27(4,5)24-13-15-25(16-14-24)30-20-19-29-18-17-28(6,7)21-23-11-9-8-10-12-23/h8-16H,17-22H2,1-7H3/q+1 CH$LINK: CAS 10172-60-8 CH$LINK: INCHIKEY SIYLLGKDQZGJHK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002811; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylpropanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011493.txt b/BAFG/MSBNK-BAFG-CSL23111011493.txt index 72ff3e7562f..5d763bf85e0 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011493.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011493.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)CC(C)(C)C1=CC=C(C=C1)OCCOCC[N+](C)(C)CC2=CC=CC=C2 CH$IUPAC: InChI=1S/C27H42NO2/c1-26(2,3)22-27(4,5)24-13-15-25(16-14-24)30-20-19-29-18-17-28(6,7)21-23-11-9-8-10-12-23/h8-16H,17-22H2,1-7H3/q+1 CH$LINK: CAS 10172-60-8 CH$LINK: INCHIKEY SIYLLGKDQZGJHK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002811; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylpropanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011494.txt b/BAFG/MSBNK-BAFG-CSL23111011494.txt index 2379dd1f585..66cc16c02fe 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011494.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011494.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)CC(C)(C)C1=CC=C(C=C1)OCCOCC[N+](C)(C)CC2=CC=CC=C2 CH$IUPAC: InChI=1S/C27H42NO2/c1-26(2,3)22-27(4,5)24-13-15-25(16-14-24)30-20-19-29-18-17-28(6,7)21-23-11-9-8-10-12-23/h8-16H,17-22H2,1-7H3/q+1 CH$LINK: CAS 10172-60-8 CH$LINK: INCHIKEY SIYLLGKDQZGJHK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002811; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylpropanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011495.txt b/BAFG/MSBNK-BAFG-CSL23111011495.txt index 0e5fbf1472e..be78829185f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011495.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011495.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)CC(C)(C)C1=CC=C(C=C1)OCCOCC[N+](C)(C)CC2=CC=CC=C2 CH$IUPAC: InChI=1S/C27H42NO2/c1-26(2,3)22-27(4,5)24-13-15-25(16-14-24)30-20-19-29-18-17-28(6,7)21-23-11-9-8-10-12-23/h8-16H,17-22H2,1-7H3/q+1 CH$LINK: CAS 10172-60-8 CH$LINK: INCHIKEY SIYLLGKDQZGJHK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002811; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylpropanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011496.txt b/BAFG/MSBNK-BAFG-CSL23111011496.txt index b9216dc29c3..f8cd008ff67 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011496.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011496.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)CC(C)(C)C1=CC=C(C=C1)OCCOCC[N+](C)(C)CC2=CC=CC=C2 CH$IUPAC: InChI=1S/C27H42NO2/c1-26(2,3)22-27(4,5)24-13-15-25(16-14-24)30-20-19-29-18-17-28(6,7)21-23-11-9-8-10-12-23/h8-16H,17-22H2,1-7H3/q+1 CH$LINK: CAS 10172-60-8 CH$LINK: INCHIKEY SIYLLGKDQZGJHK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002811; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylpropanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011497.txt b/BAFG/MSBNK-BAFG-CSL23111011497.txt index ed98184c27d..67d87774bb8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011497.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011497.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)CC(C)(C)C1=CC=C(C=C1)OCCOCC[N+](C)(C)CC2=CC=CC=C2 CH$IUPAC: InChI=1S/C27H42NO2/c1-26(2,3)22-27(4,5)24-13-15-25(16-14-24)30-20-19-29-18-17-28(6,7)21-23-11-9-8-10-12-23/h8-16H,17-22H2,1-7H3/q+1 CH$LINK: CAS 10172-60-8 CH$LINK: INCHIKEY SIYLLGKDQZGJHK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002811; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylpropanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011498.txt b/BAFG/MSBNK-BAFG-CSL23111011498.txt index 423749dc717..66356111eb1 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011498.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011498.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)CC(C)(C)C1=CC=C(C=C1)OCCOCC[N+](C)(C)CC2=CC=CC=C2 CH$IUPAC: InChI=1S/C27H42NO2/c1-26(2,3)22-27(4,5)24-13-15-25(16-14-24)30-20-19-29-18-17-28(6,7)21-23-11-9-8-10-12-23/h8-16H,17-22H2,1-7H3/q+1 CH$LINK: CAS 10172-60-8 CH$LINK: INCHIKEY SIYLLGKDQZGJHK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002811; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylpropanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011499.txt b/BAFG/MSBNK-BAFG-CSL23111011499.txt index baeece00494..07e23200c11 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011499.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011499.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)CC(C)(C)C1=CC=C(C=C1)OCCOCC[N+](C)(C)CC2=CC=CC=C2 CH$IUPAC: InChI=1S/C27H42NO2/c1-26(2,3)22-27(4,5)24-13-15-25(16-14-24)30-20-19-29-18-17-28(6,7)21-23-11-9-8-10-12-23/h8-16H,17-22H2,1-7H3/q+1 CH$LINK: CAS 10172-60-8 CH$LINK: INCHIKEY SIYLLGKDQZGJHK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002811; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylpropanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011500.txt b/BAFG/MSBNK-BAFG-CSL23111011500.txt index 1e8e938ce5e..8cb5e68de90 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011500.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011500.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)CC(C)(C)C1=CC=C(C=C1)OCCOCC[N+](C)(C)CC2=CC=CC=C2 CH$IUPAC: InChI=1S/C27H42NO2/c1-26(2,3)22-27(4,5)24-13-15-25(16-14-24)30-20-19-29-18-17-28(6,7)21-23-11-9-8-10-12-23/h8-16H,17-22H2,1-7H3/q+1 CH$LINK: CAS 10172-60-8 CH$LINK: INCHIKEY SIYLLGKDQZGJHK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002811; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylpropanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011501.txt b/BAFG/MSBNK-BAFG-CSL23111011501.txt index d5fac739025..4bae1d89184 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011501.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011501.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)CC(C)(C)C1=CC=C(C=C1)OCCOCC[N+](C)(C)CC2=CC=CC=C2 CH$IUPAC: InChI=1S/C27H42NO2/c1-26(2,3)22-27(4,5)24-13-15-25(16-14-24)30-20-19-29-18-17-28(6,7)21-23-11-9-8-10-12-23/h8-16H,17-22H2,1-7H3/q+1 CH$LINK: CAS 10172-60-8 CH$LINK: INCHIKEY SIYLLGKDQZGJHK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002811; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylpropanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011502.txt b/BAFG/MSBNK-BAFG-CSL23111011502.txt index aa9051ff5c3..a52b94899e3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011502.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011502.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)CC(C)(C)C1=CC=C(C=C1)OCCOCC[N+](C)(C)CC2=CC=CC=C2 CH$IUPAC: InChI=1S/C27H42NO2/c1-26(2,3)22-27(4,5)24-13-15-25(16-14-24)30-20-19-29-18-17-28(6,7)21-23-11-9-8-10-12-23/h8-16H,17-22H2,1-7H3/q+1 CH$LINK: CAS 10172-60-8 CH$LINK: INCHIKEY SIYLLGKDQZGJHK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002811; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylpropanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011503.txt b/BAFG/MSBNK-BAFG-CSL23111011503.txt index c7855368679..b057f7b4253 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011503.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011503.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)CC(C)(C)C1=CC=C(C=C1)OCCOCC[N+](C)(C)CC2=CC=CC=C2 CH$IUPAC: InChI=1S/C27H42NO2/c1-26(2,3)22-27(4,5)24-13-15-25(16-14-24)30-20-19-29-18-17-28(6,7)21-23-11-9-8-10-12-23/h8-16H,17-22H2,1-7H3/q+1 CH$LINK: CAS 10172-60-8 CH$LINK: INCHIKEY SIYLLGKDQZGJHK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002811; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylpropanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011504.txt b/BAFG/MSBNK-BAFG-CSL23111011504.txt index e7362f6961f..8332e5f8169 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011504.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011504.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)CC(C)(C)C1=CC=C(C=C1)OCCOCC[N+](C)(C)CC2=CC=CC=C2 CH$IUPAC: InChI=1S/C27H42NO2/c1-26(2,3)22-27(4,5)24-13-15-25(16-14-24)30-20-19-29-18-17-28(6,7)21-23-11-9-8-10-12-23/h8-16H,17-22H2,1-7H3/q+1 CH$LINK: CAS 10172-60-8 CH$LINK: INCHIKEY SIYLLGKDQZGJHK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002811; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylpropanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011505.txt b/BAFG/MSBNK-BAFG-CSL23111011505.txt index 0659dc62ff3..635ed5090f2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011505.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011505.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)CC(C)(C)C1=CC=C(C=C1)OCCOCC[N+](C)(C)CC2=CC=CC=C2 CH$IUPAC: InChI=1S/C27H42NO2/c1-26(2,3)22-27(4,5)24-13-15-25(16-14-24)30-20-19-29-18-17-28(6,7)21-23-11-9-8-10-12-23/h8-16H,17-22H2,1-7H3/q+1 CH$LINK: CAS 10172-60-8 CH$LINK: INCHIKEY SIYLLGKDQZGJHK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002811; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylpropanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011506.txt b/BAFG/MSBNK-BAFG-CSL23111011506.txt index 5b437311e94..a601dfc9aad 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011506.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011506.txt @@ -15,6 +15,7 @@ CH$SMILES: COC[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C20H20OP/c1-21-17-22(18-11-5-2-6-12-18,19-13-7-3-8-14-19)20-15-9-4-10-16-20/h2-16H,17H2,1H3/q+1 CH$LINK: CAS 4009-98-7 CH$LINK: INCHIKEY SDMCZCALYDCRBH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011507.txt b/BAFG/MSBNK-BAFG-CSL23111011507.txt index f04a9c1425a..36f94afbfb9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011507.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011507.txt @@ -15,6 +15,7 @@ CH$SMILES: COC[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C20H20OP/c1-21-17-22(18-11-5-2-6-12-18,19-13-7-3-8-14-19)20-15-9-4-10-16-20/h2-16H,17H2,1H3/q+1 CH$LINK: CAS 4009-98-7 CH$LINK: INCHIKEY SDMCZCALYDCRBH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011508.txt b/BAFG/MSBNK-BAFG-CSL23111011508.txt index 16d9ebb0a7e..fd625089843 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011508.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011508.txt @@ -15,6 +15,7 @@ CH$SMILES: COC[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C20H20OP/c1-21-17-22(18-11-5-2-6-12-18,19-13-7-3-8-14-19)20-15-9-4-10-16-20/h2-16H,17H2,1H3/q+1 CH$LINK: CAS 4009-98-7 CH$LINK: INCHIKEY SDMCZCALYDCRBH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011509.txt b/BAFG/MSBNK-BAFG-CSL23111011509.txt index bc4a50c4a82..8b8b3fc847c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011509.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011509.txt @@ -15,6 +15,7 @@ CH$SMILES: COC[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C20H20OP/c1-21-17-22(18-11-5-2-6-12-18,19-13-7-3-8-14-19)20-15-9-4-10-16-20/h2-16H,17H2,1H3/q+1 CH$LINK: CAS 4009-98-7 CH$LINK: INCHIKEY SDMCZCALYDCRBH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011510.txt b/BAFG/MSBNK-BAFG-CSL23111011510.txt index c41399bc83e..983cf87c7f6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011510.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011510.txt @@ -15,6 +15,7 @@ CH$SMILES: COC[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C20H20OP/c1-21-17-22(18-11-5-2-6-12-18,19-13-7-3-8-14-19)20-15-9-4-10-16-20/h2-16H,17H2,1H3/q+1 CH$LINK: CAS 4009-98-7 CH$LINK: INCHIKEY SDMCZCALYDCRBH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011511.txt b/BAFG/MSBNK-BAFG-CSL23111011511.txt index 415098d23a9..296e9b9b6df 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011511.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011511.txt @@ -15,6 +15,7 @@ CH$SMILES: COC[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C20H20OP/c1-21-17-22(18-11-5-2-6-12-18,19-13-7-3-8-14-19)20-15-9-4-10-16-20/h2-16H,17H2,1H3/q+1 CH$LINK: CAS 4009-98-7 CH$LINK: INCHIKEY SDMCZCALYDCRBH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011512.txt b/BAFG/MSBNK-BAFG-CSL23111011512.txt index 6304c7c860e..ed22b98cc56 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011512.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011512.txt @@ -15,6 +15,7 @@ CH$SMILES: COC[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C20H20OP/c1-21-17-22(18-11-5-2-6-12-18,19-13-7-3-8-14-19)20-15-9-4-10-16-20/h2-16H,17H2,1H3/q+1 CH$LINK: CAS 4009-98-7 CH$LINK: INCHIKEY SDMCZCALYDCRBH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011513.txt b/BAFG/MSBNK-BAFG-CSL23111011513.txt index 632c50be0bc..805d0f1d385 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011513.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011513.txt @@ -15,6 +15,7 @@ CH$SMILES: COC[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C20H20OP/c1-21-17-22(18-11-5-2-6-12-18,19-13-7-3-8-14-19)20-15-9-4-10-16-20/h2-16H,17H2,1H3/q+1 CH$LINK: CAS 4009-98-7 CH$LINK: INCHIKEY SDMCZCALYDCRBH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011514.txt b/BAFG/MSBNK-BAFG-CSL23111011514.txt index df32db13e6a..056649ef389 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011514.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011514.txt @@ -15,6 +15,7 @@ CH$SMILES: COC[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C20H20OP/c1-21-17-22(18-11-5-2-6-12-18,19-13-7-3-8-14-19)20-15-9-4-10-16-20/h2-16H,17H2,1H3/q+1 CH$LINK: CAS 4009-98-7 CH$LINK: INCHIKEY SDMCZCALYDCRBH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011515.txt b/BAFG/MSBNK-BAFG-CSL23111011515.txt index 4c54853a4ed..43c9bea2c4f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011515.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011515.txt @@ -15,6 +15,7 @@ CH$SMILES: COC[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C20H20OP/c1-21-17-22(18-11-5-2-6-12-18,19-13-7-3-8-14-19)20-15-9-4-10-16-20/h2-16H,17H2,1H3/q+1 CH$LINK: CAS 4009-98-7 CH$LINK: INCHIKEY SDMCZCALYDCRBH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011516.txt b/BAFG/MSBNK-BAFG-CSL23111011516.txt index 689c432c820..2fb3b52b42e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011516.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011516.txt @@ -15,6 +15,7 @@ CH$SMILES: COC[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C20H20OP/c1-21-17-22(18-11-5-2-6-12-18,19-13-7-3-8-14-19)20-15-9-4-10-16-20/h2-16H,17H2,1H3/q+1 CH$LINK: CAS 4009-98-7 CH$LINK: INCHIKEY SDMCZCALYDCRBH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011517.txt b/BAFG/MSBNK-BAFG-CSL23111011517.txt index a7a8b9e2a82..73fda7d3d17 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011517.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011517.txt @@ -15,6 +15,7 @@ CH$SMILES: COC[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C20H20OP/c1-21-17-22(18-11-5-2-6-12-18,19-13-7-3-8-14-19)20-15-9-4-10-16-20/h2-16H,17H2,1H3/q+1 CH$LINK: CAS 4009-98-7 CH$LINK: INCHIKEY SDMCZCALYDCRBH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011518.txt b/BAFG/MSBNK-BAFG-CSL23111011518.txt index cd37b1cf380..e0cf3b42f43 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011518.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011518.txt @@ -15,6 +15,7 @@ CH$SMILES: COC[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C20H20OP/c1-21-17-22(18-11-5-2-6-12-18,19-13-7-3-8-14-19)20-15-9-4-10-16-20/h2-16H,17H2,1H3/q+1 CH$LINK: CAS 4009-98-7 CH$LINK: INCHIKEY SDMCZCALYDCRBH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011519.txt b/BAFG/MSBNK-BAFG-CSL23111011519.txt index b46147668a2..a438f2b915f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011519.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011519.txt @@ -15,6 +15,7 @@ CH$SMILES: COC[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C20H20OP/c1-21-17-22(18-11-5-2-6-12-18,19-13-7-3-8-14-19)20-15-9-4-10-16-20/h2-16H,17H2,1H3/q+1 CH$LINK: CAS 4009-98-7 CH$LINK: INCHIKEY SDMCZCALYDCRBH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011520.txt b/BAFG/MSBNK-BAFG-CSL23111011520.txt index 78fbcf67a85..9e0ccb64ea5 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011520.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011520.txt @@ -15,6 +15,7 @@ CH$SMILES: COC[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C20H20OP/c1-21-17-22(18-11-5-2-6-12-18,19-13-7-3-8-14-19)20-15-9-4-10-16-20/h2-16H,17H2,1H3/q+1 CH$LINK: CAS 4009-98-7 CH$LINK: INCHIKEY SDMCZCALYDCRBH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011521.txt b/BAFG/MSBNK-BAFG-CSL23111011521.txt index 05972830a73..88e76f095a7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011521.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011521.txt @@ -15,6 +15,7 @@ CH$SMILES: COC[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C20H20OP/c1-21-17-22(18-11-5-2-6-12-18,19-13-7-3-8-14-19)20-15-9-4-10-16-20/h2-16H,17H2,1H3/q+1 CH$LINK: CAS 4009-98-7 CH$LINK: INCHIKEY SDMCZCALYDCRBH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011522.txt b/BAFG/MSBNK-BAFG-CSL23111011522.txt index ad64a5e49ad..ed8ed8e3643 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011522.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011522.txt @@ -14,6 +14,7 @@ CH$SMILES: C1COC(OC1)CC[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4 CH$IUPAC: InChI=1S/C24H26O2P/c1-4-11-21(12-5-1)27(22-13-6-2-7-14-22,23-15-8-3-9-16-23)20-17-24-25-18-10-19-26-24/h1-9,11-16,24H,10,17-20H2/q+1 CH$LINK: CAS 69891-92-5 CH$LINK: INCHIKEY MQHXAEFTZWVNDN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011523.txt b/BAFG/MSBNK-BAFG-CSL23111011523.txt index deb32621e34..282af3efdfd 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011523.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011523.txt @@ -14,6 +14,7 @@ CH$SMILES: C1COC(OC1)CC[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4 CH$IUPAC: InChI=1S/C24H26O2P/c1-4-11-21(12-5-1)27(22-13-6-2-7-14-22,23-15-8-3-9-16-23)20-17-24-25-18-10-19-26-24/h1-9,11-16,24H,10,17-20H2/q+1 CH$LINK: CAS 69891-92-5 CH$LINK: INCHIKEY MQHXAEFTZWVNDN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011524.txt b/BAFG/MSBNK-BAFG-CSL23111011524.txt index 10c1d820f37..58ed45ff5a8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011524.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011524.txt @@ -14,6 +14,7 @@ CH$SMILES: C1COC(OC1)CC[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4 CH$IUPAC: InChI=1S/C24H26O2P/c1-4-11-21(12-5-1)27(22-13-6-2-7-14-22,23-15-8-3-9-16-23)20-17-24-25-18-10-19-26-24/h1-9,11-16,24H,10,17-20H2/q+1 CH$LINK: CAS 69891-92-5 CH$LINK: INCHIKEY MQHXAEFTZWVNDN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011525.txt b/BAFG/MSBNK-BAFG-CSL23111011525.txt index b7b6d8823df..be615dce8a0 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011525.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011525.txt @@ -14,6 +14,7 @@ CH$SMILES: C1COC(OC1)CC[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4 CH$IUPAC: InChI=1S/C24H26O2P/c1-4-11-21(12-5-1)27(22-13-6-2-7-14-22,23-15-8-3-9-16-23)20-17-24-25-18-10-19-26-24/h1-9,11-16,24H,10,17-20H2/q+1 CH$LINK: CAS 69891-92-5 CH$LINK: INCHIKEY MQHXAEFTZWVNDN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011526.txt b/BAFG/MSBNK-BAFG-CSL23111011526.txt index d58c9756f79..0301ea8fa13 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011526.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011526.txt @@ -14,6 +14,7 @@ CH$SMILES: C1COC(OC1)CC[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4 CH$IUPAC: InChI=1S/C24H26O2P/c1-4-11-21(12-5-1)27(22-13-6-2-7-14-22,23-15-8-3-9-16-23)20-17-24-25-18-10-19-26-24/h1-9,11-16,24H,10,17-20H2/q+1 CH$LINK: CAS 69891-92-5 CH$LINK: INCHIKEY MQHXAEFTZWVNDN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011527.txt b/BAFG/MSBNK-BAFG-CSL23111011527.txt index 704f8db8b6f..860a172b749 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011527.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011527.txt @@ -14,6 +14,7 @@ CH$SMILES: C1COC(OC1)CC[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4 CH$IUPAC: InChI=1S/C24H26O2P/c1-4-11-21(12-5-1)27(22-13-6-2-7-14-22,23-15-8-3-9-16-23)20-17-24-25-18-10-19-26-24/h1-9,11-16,24H,10,17-20H2/q+1 CH$LINK: CAS 69891-92-5 CH$LINK: INCHIKEY MQHXAEFTZWVNDN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011528.txt b/BAFG/MSBNK-BAFG-CSL23111011528.txt index 6d431d7c6e2..853791b14bf 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011528.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011528.txt @@ -14,6 +14,7 @@ CH$SMILES: C1COC(OC1)CC[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4 CH$IUPAC: InChI=1S/C24H26O2P/c1-4-11-21(12-5-1)27(22-13-6-2-7-14-22,23-15-8-3-9-16-23)20-17-24-25-18-10-19-26-24/h1-9,11-16,24H,10,17-20H2/q+1 CH$LINK: CAS 69891-92-5 CH$LINK: INCHIKEY MQHXAEFTZWVNDN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011529.txt b/BAFG/MSBNK-BAFG-CSL23111011529.txt index f2656cf92a1..6e6efbefbc3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011529.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011529.txt @@ -14,6 +14,7 @@ CH$SMILES: C1COC(OC1)CC[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4 CH$IUPAC: InChI=1S/C24H26O2P/c1-4-11-21(12-5-1)27(22-13-6-2-7-14-22,23-15-8-3-9-16-23)20-17-24-25-18-10-19-26-24/h1-9,11-16,24H,10,17-20H2/q+1 CH$LINK: CAS 69891-92-5 CH$LINK: INCHIKEY MQHXAEFTZWVNDN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011530.txt b/BAFG/MSBNK-BAFG-CSL23111011530.txt index 82509c9be78..09fa2a81b99 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011530.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011530.txt @@ -14,6 +14,7 @@ CH$SMILES: C1COC(OC1)CC[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4 CH$IUPAC: InChI=1S/C24H26O2P/c1-4-11-21(12-5-1)27(22-13-6-2-7-14-22,23-15-8-3-9-16-23)20-17-24-25-18-10-19-26-24/h1-9,11-16,24H,10,17-20H2/q+1 CH$LINK: CAS 69891-92-5 CH$LINK: INCHIKEY MQHXAEFTZWVNDN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011531.txt b/BAFG/MSBNK-BAFG-CSL23111011531.txt index 1c84fc26360..eba62e60fed 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011531.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011531.txt @@ -14,6 +14,7 @@ CH$SMILES: C1COC(OC1)CC[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4 CH$IUPAC: InChI=1S/C24H26O2P/c1-4-11-21(12-5-1)27(22-13-6-2-7-14-22,23-15-8-3-9-16-23)20-17-24-25-18-10-19-26-24/h1-9,11-16,24H,10,17-20H2/q+1 CH$LINK: CAS 69891-92-5 CH$LINK: INCHIKEY MQHXAEFTZWVNDN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011532.txt b/BAFG/MSBNK-BAFG-CSL23111011532.txt index d29cb13a802..24626ca8641 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011532.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011532.txt @@ -14,6 +14,7 @@ CH$SMILES: C1COC(OC1)CC[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4 CH$IUPAC: InChI=1S/C24H26O2P/c1-4-11-21(12-5-1)27(22-13-6-2-7-14-22,23-15-8-3-9-16-23)20-17-24-25-18-10-19-26-24/h1-9,11-16,24H,10,17-20H2/q+1 CH$LINK: CAS 69891-92-5 CH$LINK: INCHIKEY MQHXAEFTZWVNDN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011533.txt b/BAFG/MSBNK-BAFG-CSL23111011533.txt index f3db08cffc1..5fbebd15109 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011533.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011533.txt @@ -14,6 +14,7 @@ CH$SMILES: C1COC(OC1)CC[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4 CH$IUPAC: InChI=1S/C24H26O2P/c1-4-11-21(12-5-1)27(22-13-6-2-7-14-22,23-15-8-3-9-16-23)20-17-24-25-18-10-19-26-24/h1-9,11-16,24H,10,17-20H2/q+1 CH$LINK: CAS 69891-92-5 CH$LINK: INCHIKEY MQHXAEFTZWVNDN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011534.txt b/BAFG/MSBNK-BAFG-CSL23111011534.txt index dbe9ef6ecaf..90d585086ab 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011534.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011534.txt @@ -14,6 +14,7 @@ CH$SMILES: C1COC(OC1)CC[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4 CH$IUPAC: InChI=1S/C24H26O2P/c1-4-11-21(12-5-1)27(22-13-6-2-7-14-22,23-15-8-3-9-16-23)20-17-24-25-18-10-19-26-24/h1-9,11-16,24H,10,17-20H2/q+1 CH$LINK: CAS 69891-92-5 CH$LINK: INCHIKEY MQHXAEFTZWVNDN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011535.txt b/BAFG/MSBNK-BAFG-CSL23111011535.txt index 538c48e4722..d4116623ba8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011535.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011535.txt @@ -14,6 +14,7 @@ CH$SMILES: C1COC(OC1)CC[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4 CH$IUPAC: InChI=1S/C24H26O2P/c1-4-11-21(12-5-1)27(22-13-6-2-7-14-22,23-15-8-3-9-16-23)20-17-24-25-18-10-19-26-24/h1-9,11-16,24H,10,17-20H2/q+1 CH$LINK: CAS 69891-92-5 CH$LINK: INCHIKEY MQHXAEFTZWVNDN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011536.txt b/BAFG/MSBNK-BAFG-CSL23111011536.txt index 8ee7f23f69e..3e7750bce57 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011536.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011536.txt @@ -14,6 +14,7 @@ CH$SMILES: C1COC(OC1)CC[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4 CH$IUPAC: InChI=1S/C24H26O2P/c1-4-11-21(12-5-1)27(22-13-6-2-7-14-22,23-15-8-3-9-16-23)20-17-24-25-18-10-19-26-24/h1-9,11-16,24H,10,17-20H2/q+1 CH$LINK: CAS 69891-92-5 CH$LINK: INCHIKEY MQHXAEFTZWVNDN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011537.txt b/BAFG/MSBNK-BAFG-CSL23111011537.txt index 34b24923601..48d64d6eb63 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011537.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011537.txt @@ -14,6 +14,7 @@ CH$SMILES: C1COC(OC1)CC[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4 CH$IUPAC: InChI=1S/C24H26O2P/c1-4-11-21(12-5-1)27(22-13-6-2-7-14-22,23-15-8-3-9-16-23)20-17-24-25-18-10-19-26-24/h1-9,11-16,24H,10,17-20H2/q+1 CH$LINK: CAS 69891-92-5 CH$LINK: INCHIKEY MQHXAEFTZWVNDN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011538.txt b/BAFG/MSBNK-BAFG-CSL23111011538.txt index 67c93e3e473..ff64c33d922 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011538.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011538.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)C[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4 CH$IUPAC: InChI=1S/C25H22P/c1-5-13-22(14-6-1)21-26(23-15-7-2-8-16-23,24-17-9-3-10-18-24)25-19-11-4-12-20-25/h1-20H,21H2/q+1 CH$LINK: CAS 15853-35-7 CH$LINK: INCHIKEY BNQRPLGZFADFGA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011539.txt b/BAFG/MSBNK-BAFG-CSL23111011539.txt index 9db78c7315b..c7f3f5939cb 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011539.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011539.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)C[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4 CH$IUPAC: InChI=1S/C25H22P/c1-5-13-22(14-6-1)21-26(23-15-7-2-8-16-23,24-17-9-3-10-18-24)25-19-11-4-12-20-25/h1-20H,21H2/q+1 CH$LINK: CAS 15853-35-7 CH$LINK: INCHIKEY BNQRPLGZFADFGA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011540.txt b/BAFG/MSBNK-BAFG-CSL23111011540.txt index 4142f03e37f..70bf0cd8243 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011540.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011540.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)C[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4 CH$IUPAC: InChI=1S/C25H22P/c1-5-13-22(14-6-1)21-26(23-15-7-2-8-16-23,24-17-9-3-10-18-24)25-19-11-4-12-20-25/h1-20H,21H2/q+1 CH$LINK: CAS 15853-35-7 CH$LINK: INCHIKEY BNQRPLGZFADFGA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011541.txt b/BAFG/MSBNK-BAFG-CSL23111011541.txt index 801ccb34fd0..a1204bb739a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011541.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011541.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)C[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4 CH$IUPAC: InChI=1S/C25H22P/c1-5-13-22(14-6-1)21-26(23-15-7-2-8-16-23,24-17-9-3-10-18-24)25-19-11-4-12-20-25/h1-20H,21H2/q+1 CH$LINK: CAS 15853-35-7 CH$LINK: INCHIKEY BNQRPLGZFADFGA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011542.txt b/BAFG/MSBNK-BAFG-CSL23111011542.txt index 4b16bbbb90d..24c878e9853 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011542.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011542.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)C[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4 CH$IUPAC: InChI=1S/C25H22P/c1-5-13-22(14-6-1)21-26(23-15-7-2-8-16-23,24-17-9-3-10-18-24)25-19-11-4-12-20-25/h1-20H,21H2/q+1 CH$LINK: CAS 15853-35-7 CH$LINK: INCHIKEY BNQRPLGZFADFGA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011543.txt b/BAFG/MSBNK-BAFG-CSL23111011543.txt index 7508513e3df..cc28f7841fb 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011543.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011543.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)C[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4 CH$IUPAC: InChI=1S/C25H22P/c1-5-13-22(14-6-1)21-26(23-15-7-2-8-16-23,24-17-9-3-10-18-24)25-19-11-4-12-20-25/h1-20H,21H2/q+1 CH$LINK: CAS 15853-35-7 CH$LINK: INCHIKEY BNQRPLGZFADFGA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011544.txt b/BAFG/MSBNK-BAFG-CSL23111011544.txt index 2b94d5deaea..640fae2dd1b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011544.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011544.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)C[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4 CH$IUPAC: InChI=1S/C25H22P/c1-5-13-22(14-6-1)21-26(23-15-7-2-8-16-23,24-17-9-3-10-18-24)25-19-11-4-12-20-25/h1-20H,21H2/q+1 CH$LINK: CAS 15853-35-7 CH$LINK: INCHIKEY BNQRPLGZFADFGA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011545.txt b/BAFG/MSBNK-BAFG-CSL23111011545.txt index 195f7f3a7b0..33eeca8500c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011545.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011545.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)C[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4 CH$IUPAC: InChI=1S/C25H22P/c1-5-13-22(14-6-1)21-26(23-15-7-2-8-16-23,24-17-9-3-10-18-24)25-19-11-4-12-20-25/h1-20H,21H2/q+1 CH$LINK: CAS 15853-35-7 CH$LINK: INCHIKEY BNQRPLGZFADFGA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011546.txt b/BAFG/MSBNK-BAFG-CSL23111011546.txt index 913370bbec5..b6feb9fb129 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011546.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011546.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)C[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4 CH$IUPAC: InChI=1S/C25H22P/c1-5-13-22(14-6-1)21-26(23-15-7-2-8-16-23,24-17-9-3-10-18-24)25-19-11-4-12-20-25/h1-20H,21H2/q+1 CH$LINK: CAS 15853-35-7 CH$LINK: INCHIKEY BNQRPLGZFADFGA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011547.txt b/BAFG/MSBNK-BAFG-CSL23111011547.txt index d458f064edf..e5c50840697 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011547.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011547.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)C[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4 CH$IUPAC: InChI=1S/C25H22P/c1-5-13-22(14-6-1)21-26(23-15-7-2-8-16-23,24-17-9-3-10-18-24)25-19-11-4-12-20-25/h1-20H,21H2/q+1 CH$LINK: CAS 15853-35-7 CH$LINK: INCHIKEY BNQRPLGZFADFGA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011548.txt b/BAFG/MSBNK-BAFG-CSL23111011548.txt index c2ae69a518e..1fbf0d5f67b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011548.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011548.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)C[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4 CH$IUPAC: InChI=1S/C25H22P/c1-5-13-22(14-6-1)21-26(23-15-7-2-8-16-23,24-17-9-3-10-18-24)25-19-11-4-12-20-25/h1-20H,21H2/q+1 CH$LINK: CAS 15853-35-7 CH$LINK: INCHIKEY BNQRPLGZFADFGA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011549.txt b/BAFG/MSBNK-BAFG-CSL23111011549.txt index a2b4f3ffb8a..7961e1d3217 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011549.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011549.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)C[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4 CH$IUPAC: InChI=1S/C25H22P/c1-5-13-22(14-6-1)21-26(23-15-7-2-8-16-23,24-17-9-3-10-18-24)25-19-11-4-12-20-25/h1-20H,21H2/q+1 CH$LINK: CAS 15853-35-7 CH$LINK: INCHIKEY BNQRPLGZFADFGA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011550.txt b/BAFG/MSBNK-BAFG-CSL23111011550.txt index cebc5881b89..96bd1e46213 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011550.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011550.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)C[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4 CH$IUPAC: InChI=1S/C25H22P/c1-5-13-22(14-6-1)21-26(23-15-7-2-8-16-23,24-17-9-3-10-18-24)25-19-11-4-12-20-25/h1-20H,21H2/q+1 CH$LINK: CAS 15853-35-7 CH$LINK: INCHIKEY BNQRPLGZFADFGA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011551.txt b/BAFG/MSBNK-BAFG-CSL23111011551.txt index 33c7927eaf2..3d7a262fca7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011551.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011551.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)C[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4 CH$IUPAC: InChI=1S/C25H22P/c1-5-13-22(14-6-1)21-26(23-15-7-2-8-16-23,24-17-9-3-10-18-24)25-19-11-4-12-20-25/h1-20H,21H2/q+1 CH$LINK: CAS 15853-35-7 CH$LINK: INCHIKEY BNQRPLGZFADFGA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011552.txt b/BAFG/MSBNK-BAFG-CSL23111011552.txt index 49b6dd2d468..319c82917b5 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011552.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011552.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)C[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4 CH$IUPAC: InChI=1S/C25H22P/c1-5-13-22(14-6-1)21-26(23-15-7-2-8-16-23,24-17-9-3-10-18-24)25-19-11-4-12-20-25/h1-20H,21H2/q+1 CH$LINK: CAS 15853-35-7 CH$LINK: INCHIKEY BNQRPLGZFADFGA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011553.txt b/BAFG/MSBNK-BAFG-CSL23111011553.txt index 755b503cb93..17af1090ca3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011553.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011553.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)C[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4 CH$IUPAC: InChI=1S/C25H22P/c1-5-13-22(14-6-1)21-26(23-15-7-2-8-16-23,24-17-9-3-10-18-24)25-19-11-4-12-20-25/h1-20H,21H2/q+1 CH$LINK: CAS 15853-35-7 CH$LINK: INCHIKEY BNQRPLGZFADFGA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011554.txt b/BAFG/MSBNK-BAFG-CSL23111011554.txt index 27c075acef0..af7bf0944f6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011554.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011554.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)[P+](CCl)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C19H17ClP/c20-16-21(17-10-4-1-5-11-17,18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-15H,16H2/q+1 CH$LINK: CAS 5293-84-5 CH$LINK: INCHIKEY JRICKEFXPGZPFZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011555.txt b/BAFG/MSBNK-BAFG-CSL23111011555.txt index fbe79766933..8b7b2429c9c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011555.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011555.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)[P+](CCl)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C19H17ClP/c20-16-21(17-10-4-1-5-11-17,18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-15H,16H2/q+1 CH$LINK: CAS 5293-84-5 CH$LINK: INCHIKEY JRICKEFXPGZPFZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011556.txt b/BAFG/MSBNK-BAFG-CSL23111011556.txt index 4d912ae0740..4da62abd776 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011556.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011556.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)[P+](CCl)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C19H17ClP/c20-16-21(17-10-4-1-5-11-17,18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-15H,16H2/q+1 CH$LINK: CAS 5293-84-5 CH$LINK: INCHIKEY JRICKEFXPGZPFZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011557.txt b/BAFG/MSBNK-BAFG-CSL23111011557.txt index e5fd2288443..318f1483bed 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011557.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011557.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)[P+](CCl)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C19H17ClP/c20-16-21(17-10-4-1-5-11-17,18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-15H,16H2/q+1 CH$LINK: CAS 5293-84-5 CH$LINK: INCHIKEY JRICKEFXPGZPFZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011558.txt b/BAFG/MSBNK-BAFG-CSL23111011558.txt index 48201e5b2ab..a4e24920d27 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011558.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011558.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)[P+](CCl)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C19H17ClP/c20-16-21(17-10-4-1-5-11-17,18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-15H,16H2/q+1 CH$LINK: CAS 5293-84-5 CH$LINK: INCHIKEY JRICKEFXPGZPFZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011559.txt b/BAFG/MSBNK-BAFG-CSL23111011559.txt index 9e6cf21d277..9ce782f4474 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011559.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011559.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)[P+](CCl)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C19H17ClP/c20-16-21(17-10-4-1-5-11-17,18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-15H,16H2/q+1 CH$LINK: CAS 5293-84-5 CH$LINK: INCHIKEY JRICKEFXPGZPFZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011560.txt b/BAFG/MSBNK-BAFG-CSL23111011560.txt index e579eaf2a15..ccb78fbe4e4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011560.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011560.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)[P+](CCl)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C19H17ClP/c20-16-21(17-10-4-1-5-11-17,18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-15H,16H2/q+1 CH$LINK: CAS 5293-84-5 CH$LINK: INCHIKEY JRICKEFXPGZPFZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011561.txt b/BAFG/MSBNK-BAFG-CSL23111011561.txt index d5d9975f448..c1970e4a8ed 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011561.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011561.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)[P+](CCl)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C19H17ClP/c20-16-21(17-10-4-1-5-11-17,18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-15H,16H2/q+1 CH$LINK: CAS 5293-84-5 CH$LINK: INCHIKEY JRICKEFXPGZPFZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011562.txt b/BAFG/MSBNK-BAFG-CSL23111011562.txt index 3d56588f094..97144280b79 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011562.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011562.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)[P+](CCl)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C19H17ClP/c20-16-21(17-10-4-1-5-11-17,18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-15H,16H2/q+1 CH$LINK: CAS 5293-84-5 CH$LINK: INCHIKEY JRICKEFXPGZPFZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011563.txt b/BAFG/MSBNK-BAFG-CSL23111011563.txt index f90c8475733..d515536783b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011563.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011563.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)[P+](CCl)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C19H17ClP/c20-16-21(17-10-4-1-5-11-17,18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-15H,16H2/q+1 CH$LINK: CAS 5293-84-5 CH$LINK: INCHIKEY JRICKEFXPGZPFZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011564.txt b/BAFG/MSBNK-BAFG-CSL23111011564.txt index 260d22fdcd0..2d417eb19ab 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011564.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011564.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)[P+](CCl)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C19H17ClP/c20-16-21(17-10-4-1-5-11-17,18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-15H,16H2/q+1 CH$LINK: CAS 5293-84-5 CH$LINK: INCHIKEY JRICKEFXPGZPFZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011565.txt b/BAFG/MSBNK-BAFG-CSL23111011565.txt index 445caedd7c8..05183d118da 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011565.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011565.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)[P+](CCl)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C19H17ClP/c20-16-21(17-10-4-1-5-11-17,18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-15H,16H2/q+1 CH$LINK: CAS 5293-84-5 CH$LINK: INCHIKEY JRICKEFXPGZPFZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011566.txt b/BAFG/MSBNK-BAFG-CSL23111011566.txt index aef213ca0d6..3be03f1f82b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011566.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011566.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)[P+](CCl)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C19H17ClP/c20-16-21(17-10-4-1-5-11-17,18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-15H,16H2/q+1 CH$LINK: CAS 5293-84-5 CH$LINK: INCHIKEY JRICKEFXPGZPFZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011567.txt b/BAFG/MSBNK-BAFG-CSL23111011567.txt index 9b437f81eba..8a7057d4f63 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011567.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011567.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)[P+](CCl)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C19H17ClP/c20-16-21(17-10-4-1-5-11-17,18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-15H,16H2/q+1 CH$LINK: CAS 5293-84-5 CH$LINK: INCHIKEY JRICKEFXPGZPFZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011568.txt b/BAFG/MSBNK-BAFG-CSL23111011568.txt index dc99da9fef2..d079679d832 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011568.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011568.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)[P+](CCl)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C19H17ClP/c20-16-21(17-10-4-1-5-11-17,18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-15H,16H2/q+1 CH$LINK: CAS 5293-84-5 CH$LINK: INCHIKEY JRICKEFXPGZPFZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011569.txt b/BAFG/MSBNK-BAFG-CSL23111011569.txt index e1b570a482f..8e09180d76c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011569.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011569.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)[P+](CCl)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C19H17ClP/c20-16-21(17-10-4-1-5-11-17,18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-15H,16H2/q+1 CH$LINK: CAS 5293-84-5 CH$LINK: INCHIKEY JRICKEFXPGZPFZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011570.txt b/BAFG/MSBNK-BAFG-CSL23111011570.txt index 0abe2d9d812..d68ed5aa0ce 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011570.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011570.txt @@ -14,6 +14,7 @@ CH$SMILES: FC1=C(F)C=C(CC(CC(N2CCN3C(C2)=NN=C3C(F)(F)F)=O)=O)C(F)=C1 CH$IUPAC: InChI=1S/C16H12F6N4O2/c17-10-6-12(19)11(18)4-8(10)3-9(27)5-14(28)25-1-2-26-13(7-25)23-24-15(26)16(20,21)22/h4,6H,1-3,5,7H2 CH$LINK: CAS 764667-65-4 CH$LINK: INCHIKEY QAEDTLFWHIEVPK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000313; Organic compounds; Organoheterocyclic compounds; Triazolopyrazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011571.txt b/BAFG/MSBNK-BAFG-CSL23111011571.txt index 8d177738861..0d7195ecdd9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011571.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011571.txt @@ -14,6 +14,7 @@ CH$SMILES: FC1=C(F)C=C(CC(CC(N2CCN3C(C2)=NN=C3C(F)(F)F)=O)=O)C(F)=C1 CH$IUPAC: InChI=1S/C16H12F6N4O2/c17-10-6-12(19)11(18)4-8(10)3-9(27)5-14(28)25-1-2-26-13(7-25)23-24-15(26)16(20,21)22/h4,6H,1-3,5,7H2 CH$LINK: CAS 764667-65-4 CH$LINK: INCHIKEY QAEDTLFWHIEVPK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000313; Organic compounds; Organoheterocyclic compounds; Triazolopyrazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011572.txt b/BAFG/MSBNK-BAFG-CSL23111011572.txt index d2f67248651..0a7cf77e1bb 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011572.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011572.txt @@ -14,6 +14,7 @@ CH$SMILES: FC1=C(F)C=C(CC(CC(N2CCN3C(C2)=NN=C3C(F)(F)F)=O)=O)C(F)=C1 CH$IUPAC: InChI=1S/C16H12F6N4O2/c17-10-6-12(19)11(18)4-8(10)3-9(27)5-14(28)25-1-2-26-13(7-25)23-24-15(26)16(20,21)22/h4,6H,1-3,5,7H2 CH$LINK: CAS 764667-65-4 CH$LINK: INCHIKEY QAEDTLFWHIEVPK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000313; Organic compounds; Organoheterocyclic compounds; Triazolopyrazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011573.txt b/BAFG/MSBNK-BAFG-CSL23111011573.txt index 076879a6e89..c07374de124 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011573.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011573.txt @@ -14,6 +14,7 @@ CH$SMILES: FC1=C(F)C=C(CC(CC(N2CCN3C(C2)=NN=C3C(F)(F)F)=O)=O)C(F)=C1 CH$IUPAC: InChI=1S/C16H12F6N4O2/c17-10-6-12(19)11(18)4-8(10)3-9(27)5-14(28)25-1-2-26-13(7-25)23-24-15(26)16(20,21)22/h4,6H,1-3,5,7H2 CH$LINK: CAS 764667-65-4 CH$LINK: INCHIKEY QAEDTLFWHIEVPK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000313; Organic compounds; Organoheterocyclic compounds; Triazolopyrazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011574.txt b/BAFG/MSBNK-BAFG-CSL23111011574.txt index 7be972e902e..fcdcbdf953c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011574.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011574.txt @@ -14,6 +14,7 @@ CH$SMILES: FC1=C(F)C=C(CC(CC(N2CCN3C(C2)=NN=C3C(F)(F)F)=O)=O)C(F)=C1 CH$IUPAC: InChI=1S/C16H12F6N4O2/c17-10-6-12(19)11(18)4-8(10)3-9(27)5-14(28)25-1-2-26-13(7-25)23-24-15(26)16(20,21)22/h4,6H,1-3,5,7H2 CH$LINK: CAS 764667-65-4 CH$LINK: INCHIKEY QAEDTLFWHIEVPK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000313; Organic compounds; Organoheterocyclic compounds; Triazolopyrazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011575.txt b/BAFG/MSBNK-BAFG-CSL23111011575.txt index a305baefae5..2041fb18d14 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011575.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011575.txt @@ -14,6 +14,7 @@ CH$SMILES: FC1=C(F)C=C(CC(CC(N2CCN3C(C2)=NN=C3C(F)(F)F)=O)=O)C(F)=C1 CH$IUPAC: InChI=1S/C16H12F6N4O2/c17-10-6-12(19)11(18)4-8(10)3-9(27)5-14(28)25-1-2-26-13(7-25)23-24-15(26)16(20,21)22/h4,6H,1-3,5,7H2 CH$LINK: CAS 764667-65-4 CH$LINK: INCHIKEY QAEDTLFWHIEVPK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000313; Organic compounds; Organoheterocyclic compounds; Triazolopyrazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011576.txt b/BAFG/MSBNK-BAFG-CSL23111011576.txt index b8cfca289d5..cc6ade6f8de 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011576.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011576.txt @@ -14,6 +14,7 @@ CH$SMILES: FC1=C(F)C=C(CC(CC(N2CCN3C(C2)=NN=C3C(F)(F)F)=O)=O)C(F)=C1 CH$IUPAC: InChI=1S/C16H12F6N4O2/c17-10-6-12(19)11(18)4-8(10)3-9(27)5-14(28)25-1-2-26-13(7-25)23-24-15(26)16(20,21)22/h4,6H,1-3,5,7H2 CH$LINK: CAS 764667-65-4 CH$LINK: INCHIKEY QAEDTLFWHIEVPK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000313; Organic compounds; Organoheterocyclic compounds; Triazolopyrazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011577.txt b/BAFG/MSBNK-BAFG-CSL23111011577.txt index 03d0b2a71a8..16f91a78e47 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011577.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011577.txt @@ -14,6 +14,7 @@ CH$SMILES: FC1=C(F)C=C(CC(CC(N2CCN3C(C2)=NN=C3C(F)(F)F)=O)=O)C(F)=C1 CH$IUPAC: InChI=1S/C16H12F6N4O2/c17-10-6-12(19)11(18)4-8(10)3-9(27)5-14(28)25-1-2-26-13(7-25)23-24-15(26)16(20,21)22/h4,6H,1-3,5,7H2 CH$LINK: CAS 764667-65-4 CH$LINK: INCHIKEY QAEDTLFWHIEVPK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000313; Organic compounds; Organoheterocyclic compounds; Triazolopyrazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011578.txt b/BAFG/MSBNK-BAFG-CSL23111011578.txt index 8e45b65e34c..575e6c19a4b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011578.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011578.txt @@ -14,6 +14,7 @@ CH$SMILES: FC1=C(F)C=C(CC(CC(N2CCN3C(C2)=NN=C3C(F)(F)F)=O)=O)C(F)=C1 CH$IUPAC: InChI=1S/C16H12F6N4O2/c17-10-6-12(19)11(18)4-8(10)3-9(27)5-14(28)25-1-2-26-13(7-25)23-24-15(26)16(20,21)22/h4,6H,1-3,5,7H2 CH$LINK: CAS 764667-65-4 CH$LINK: INCHIKEY QAEDTLFWHIEVPK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000313; Organic compounds; Organoheterocyclic compounds; Triazolopyrazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011579.txt b/BAFG/MSBNK-BAFG-CSL23111011579.txt index 15affb3e876..caed261e64a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011579.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011579.txt @@ -14,6 +14,7 @@ CH$SMILES: FC1=C(F)C=C(CC(CC(N2CCN3C(C2)=NN=C3C(F)(F)F)=O)=O)C(F)=C1 CH$IUPAC: InChI=1S/C16H12F6N4O2/c17-10-6-12(19)11(18)4-8(10)3-9(27)5-14(28)25-1-2-26-13(7-25)23-24-15(26)16(20,21)22/h4,6H,1-3,5,7H2 CH$LINK: CAS 764667-65-4 CH$LINK: INCHIKEY QAEDTLFWHIEVPK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000313; Organic compounds; Organoheterocyclic compounds; Triazolopyrazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011580.txt b/BAFG/MSBNK-BAFG-CSL23111011580.txt index bf30be650cd..ebc7e3b5889 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011580.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011580.txt @@ -14,6 +14,7 @@ CH$SMILES: FC1=C(F)C=C(CC(CC(N2CCN3C(C2)=NN=C3C(F)(F)F)=O)=O)C(F)=C1 CH$IUPAC: InChI=1S/C16H12F6N4O2/c17-10-6-12(19)11(18)4-8(10)3-9(27)5-14(28)25-1-2-26-13(7-25)23-24-15(26)16(20,21)22/h4,6H,1-3,5,7H2 CH$LINK: CAS 764667-65-4 CH$LINK: INCHIKEY QAEDTLFWHIEVPK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000313; Organic compounds; Organoheterocyclic compounds; Triazolopyrazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011581.txt b/BAFG/MSBNK-BAFG-CSL23111011581.txt index b349ab8e657..223d7e0588a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011581.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011581.txt @@ -14,6 +14,7 @@ CH$SMILES: FC1=C(F)C=C(CC(CC(N2CCN3C(C2)=NN=C3C(F)(F)F)=O)=O)C(F)=C1 CH$IUPAC: InChI=1S/C16H12F6N4O2/c17-10-6-12(19)11(18)4-8(10)3-9(27)5-14(28)25-1-2-26-13(7-25)23-24-15(26)16(20,21)22/h4,6H,1-3,5,7H2 CH$LINK: CAS 764667-65-4 CH$LINK: INCHIKEY QAEDTLFWHIEVPK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000313; Organic compounds; Organoheterocyclic compounds; Triazolopyrazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011582.txt b/BAFG/MSBNK-BAFG-CSL23111011582.txt index a5f30a6bc89..387b6983522 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011582.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011582.txt @@ -14,6 +14,7 @@ CH$SMILES: FC1=C(F)C=C(CC(CC(N2CCN3C(C2)=NN=C3C(F)(F)F)=O)=O)C(F)=C1 CH$IUPAC: InChI=1S/C16H12F6N4O2/c17-10-6-12(19)11(18)4-8(10)3-9(27)5-14(28)25-1-2-26-13(7-25)23-24-15(26)16(20,21)22/h4,6H,1-3,5,7H2 CH$LINK: CAS 764667-65-4 CH$LINK: INCHIKEY QAEDTLFWHIEVPK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000313; Organic compounds; Organoheterocyclic compounds; Triazolopyrazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011583.txt b/BAFG/MSBNK-BAFG-CSL23111011583.txt index 3cadcff1691..2cd34a958cf 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011583.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011583.txt @@ -14,6 +14,7 @@ CH$SMILES: FC1=C(F)C=C(CC(CC(N2CCN3C(C2)=NN=C3C(F)(F)F)=O)=O)C(F)=C1 CH$IUPAC: InChI=1S/C16H12F6N4O2/c17-10-6-12(19)11(18)4-8(10)3-9(27)5-14(28)25-1-2-26-13(7-25)23-24-15(26)16(20,21)22/h4,6H,1-3,5,7H2 CH$LINK: CAS 764667-65-4 CH$LINK: INCHIKEY QAEDTLFWHIEVPK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000313; Organic compounds; Organoheterocyclic compounds; Triazolopyrazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011584.txt b/BAFG/MSBNK-BAFG-CSL23111011584.txt index 564c4ed6e15..f869aa64322 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011584.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011584.txt @@ -14,6 +14,7 @@ CH$SMILES: FC1=C(F)C=C(CC(CC(N2CCN3C(C2)=NN=C3C(F)(F)F)=O)=O)C(F)=C1 CH$IUPAC: InChI=1S/C16H12F6N4O2/c17-10-6-12(19)11(18)4-8(10)3-9(27)5-14(28)25-1-2-26-13(7-25)23-24-15(26)16(20,21)22/h4,6H,1-3,5,7H2 CH$LINK: CAS 764667-65-4 CH$LINK: INCHIKEY QAEDTLFWHIEVPK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000313; Organic compounds; Organoheterocyclic compounds; Triazolopyrazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011585.txt b/BAFG/MSBNK-BAFG-CSL23111011585.txt index 6e1370f0e3e..66a5ea63717 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011585.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011585.txt @@ -14,6 +14,7 @@ CH$SMILES: FC1=C(F)C=C(CC(CC(N2CCN3C(C2)=NN=C3C(F)(F)F)=O)=O)C(F)=C1 CH$IUPAC: InChI=1S/C16H12F6N4O2/c17-10-6-12(19)11(18)4-8(10)3-9(27)5-14(28)25-1-2-26-13(7-25)23-24-15(26)16(20,21)22/h4,6H,1-3,5,7H2 CH$LINK: CAS 764667-65-4 CH$LINK: INCHIKEY QAEDTLFWHIEVPK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000313; Organic compounds; Organoheterocyclic compounds; Triazolopyrazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011586.txt b/BAFG/MSBNK-BAFG-CSL23111011586.txt index 8804efb1ba7..fda917fd8e4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011586.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011586.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)C(=O)NO CH$IUPAC: InChI=1S/C7H7NO2/c9-7(8-10)6-4-2-1-3-5-6/h1-5,10H,(H,8,9) CH$LINK: CAS 495-18-1 CH$LINK: INCHIKEY VDEUYMSGMPQMIK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011587.txt b/BAFG/MSBNK-BAFG-CSL23111011587.txt index 8c5b789186f..4340c2432ce 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011587.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011587.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)C(=O)NO CH$IUPAC: InChI=1S/C7H7NO2/c9-7(8-10)6-4-2-1-3-5-6/h1-5,10H,(H,8,9) CH$LINK: CAS 495-18-1 CH$LINK: INCHIKEY VDEUYMSGMPQMIK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011588.txt b/BAFG/MSBNK-BAFG-CSL23111011588.txt index 32c4cd1399e..6c6ab79af1f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011588.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011588.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)C(=O)NO CH$IUPAC: InChI=1S/C7H7NO2/c9-7(8-10)6-4-2-1-3-5-6/h1-5,10H,(H,8,9) CH$LINK: CAS 495-18-1 CH$LINK: INCHIKEY VDEUYMSGMPQMIK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011589.txt b/BAFG/MSBNK-BAFG-CSL23111011589.txt index e98a8d62a1a..e02def1b62a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011589.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011589.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)C(=O)NO CH$IUPAC: InChI=1S/C7H7NO2/c9-7(8-10)6-4-2-1-3-5-6/h1-5,10H,(H,8,9) CH$LINK: CAS 495-18-1 CH$LINK: INCHIKEY VDEUYMSGMPQMIK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011590.txt b/BAFG/MSBNK-BAFG-CSL23111011590.txt index 56a22c69ee6..365ffc3802f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011590.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011590.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)C(=O)NO CH$IUPAC: InChI=1S/C7H7NO2/c9-7(8-10)6-4-2-1-3-5-6/h1-5,10H,(H,8,9) CH$LINK: CAS 495-18-1 CH$LINK: INCHIKEY VDEUYMSGMPQMIK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011591.txt b/BAFG/MSBNK-BAFG-CSL23111011591.txt index 7b539a59d8b..9481b641230 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011591.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011591.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)C(=O)NO CH$IUPAC: InChI=1S/C7H7NO2/c9-7(8-10)6-4-2-1-3-5-6/h1-5,10H,(H,8,9) CH$LINK: CAS 495-18-1 CH$LINK: INCHIKEY VDEUYMSGMPQMIK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011592.txt b/BAFG/MSBNK-BAFG-CSL23111011592.txt index 7fbc8634315..63af3bdd125 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011592.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011592.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)C(=O)NO CH$IUPAC: InChI=1S/C7H7NO2/c9-7(8-10)6-4-2-1-3-5-6/h1-5,10H,(H,8,9) CH$LINK: CAS 495-18-1 CH$LINK: INCHIKEY VDEUYMSGMPQMIK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011593.txt b/BAFG/MSBNK-BAFG-CSL23111011593.txt index dcc1bd59843..39777d7b29e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011593.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011593.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)C(=O)NO CH$IUPAC: InChI=1S/C7H7NO2/c9-7(8-10)6-4-2-1-3-5-6/h1-5,10H,(H,8,9) CH$LINK: CAS 495-18-1 CH$LINK: INCHIKEY VDEUYMSGMPQMIK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011594.txt b/BAFG/MSBNK-BAFG-CSL23111011594.txt index 3eeea812226..98898910cb1 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011594.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011594.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)C(=O)NO CH$IUPAC: InChI=1S/C7H7NO2/c9-7(8-10)6-4-2-1-3-5-6/h1-5,10H,(H,8,9) CH$LINK: CAS 495-18-1 CH$LINK: INCHIKEY VDEUYMSGMPQMIK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011595.txt b/BAFG/MSBNK-BAFG-CSL23111011595.txt index e14d7003eb3..6791e3e78e2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011595.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011595.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)C(=O)NO CH$IUPAC: InChI=1S/C7H7NO2/c9-7(8-10)6-4-2-1-3-5-6/h1-5,10H,(H,8,9) CH$LINK: CAS 495-18-1 CH$LINK: INCHIKEY VDEUYMSGMPQMIK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011596.txt b/BAFG/MSBNK-BAFG-CSL23111011596.txt index f678d53159e..a655a767116 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011596.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011596.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)C(=O)NO CH$IUPAC: InChI=1S/C7H7NO2/c9-7(8-10)6-4-2-1-3-5-6/h1-5,10H,(H,8,9) CH$LINK: CAS 495-18-1 CH$LINK: INCHIKEY VDEUYMSGMPQMIK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011597.txt b/BAFG/MSBNK-BAFG-CSL23111011597.txt index 08b25cf5d5c..a7e4ffbb20f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011597.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011597.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)C(=O)NO CH$IUPAC: InChI=1S/C7H7NO2/c9-7(8-10)6-4-2-1-3-5-6/h1-5,10H,(H,8,9) CH$LINK: CAS 495-18-1 CH$LINK: INCHIKEY VDEUYMSGMPQMIK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011598.txt b/BAFG/MSBNK-BAFG-CSL23111011598.txt index 500f566e6a0..d84c8be2f87 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011598.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011598.txt @@ -15,6 +15,7 @@ CH$SMILES: CC12CCC3C(C1CCC2=O)CCC4=C3C=CC(=C4)O CH$IUPAC: InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3 CH$LINK: CAS 53-16-7 CH$LINK: INCHIKEY DNXHEGUUPJUMQT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001466; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Estrane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011599.txt b/BAFG/MSBNK-BAFG-CSL23111011599.txt index 6ae190f6da3..fce807d720f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011599.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011599.txt @@ -15,6 +15,7 @@ CH$SMILES: CC12CCC3C(C1CCC2=O)CCC4=C3C=CC(=C4)O CH$IUPAC: InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3 CH$LINK: CAS 53-16-7 CH$LINK: INCHIKEY DNXHEGUUPJUMQT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001466; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Estrane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011600.txt b/BAFG/MSBNK-BAFG-CSL23111011600.txt index acab740d45d..c0958350c47 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011600.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011600.txt @@ -15,6 +15,7 @@ CH$SMILES: CC12CCC3C(C1CCC2=O)CCC4=C3C=CC(=C4)O CH$IUPAC: InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3 CH$LINK: CAS 53-16-7 CH$LINK: INCHIKEY DNXHEGUUPJUMQT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001466; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Estrane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011601.txt b/BAFG/MSBNK-BAFG-CSL23111011601.txt index b664735bead..8716d50ad0f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011601.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011601.txt @@ -15,6 +15,7 @@ CH$SMILES: CC12CCC3C(C1CCC2=O)CCC4=C3C=CC(=C4)O CH$IUPAC: InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3 CH$LINK: CAS 53-16-7 CH$LINK: INCHIKEY DNXHEGUUPJUMQT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001466; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Estrane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011602.txt b/BAFG/MSBNK-BAFG-CSL23111011602.txt index b6f3ddd1f83..24765de1873 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011602.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011602.txt @@ -15,6 +15,7 @@ CH$SMILES: CC12CCC3C(C1CCC2=O)CCC4=C3C=CC(=C4)O CH$IUPAC: InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3 CH$LINK: CAS 53-16-7 CH$LINK: INCHIKEY DNXHEGUUPJUMQT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001466; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Estrane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011603.txt b/BAFG/MSBNK-BAFG-CSL23111011603.txt index 483de06917f..d3818db436f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011603.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011603.txt @@ -15,6 +15,7 @@ CH$SMILES: CC12CCC3C(C1CCC2=O)CCC4=C3C=CC(=C4)O CH$IUPAC: InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3 CH$LINK: CAS 53-16-7 CH$LINK: INCHIKEY DNXHEGUUPJUMQT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001466; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Estrane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011604.txt b/BAFG/MSBNK-BAFG-CSL23111011604.txt index 8c5f557f1d6..12646ae337d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011604.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011604.txt @@ -15,6 +15,7 @@ CH$SMILES: CC12CCC3C(C1CCC2=O)CCC4=C3C=CC(=C4)O CH$IUPAC: InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3 CH$LINK: CAS 53-16-7 CH$LINK: INCHIKEY DNXHEGUUPJUMQT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001466; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Estrane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011605.txt b/BAFG/MSBNK-BAFG-CSL23111011605.txt index 1c45a36c559..734a7dbaa6d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011605.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011605.txt @@ -15,6 +15,7 @@ CH$SMILES: CC12CCC3C(C1CCC2=O)CCC4=C3C=CC(=C4)O CH$IUPAC: InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3 CH$LINK: CAS 53-16-7 CH$LINK: INCHIKEY DNXHEGUUPJUMQT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001466; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Estrane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011606.txt b/BAFG/MSBNK-BAFG-CSL23111011606.txt index efbe3646ed5..7f6b3028e7a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011606.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011606.txt @@ -15,6 +15,7 @@ CH$SMILES: CC12CCC3C(C1CCC2=O)CCC4=C3C=CC(=C4)O CH$IUPAC: InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3 CH$LINK: CAS 53-16-7 CH$LINK: INCHIKEY DNXHEGUUPJUMQT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001466; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Estrane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011607.txt b/BAFG/MSBNK-BAFG-CSL23111011607.txt index cd6f4d55616..fe6fe1c4198 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011607.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011607.txt @@ -15,6 +15,7 @@ CH$SMILES: CC12CCC3C(C1CCC2=O)CCC4=C3C=CC(=C4)O CH$IUPAC: InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3 CH$LINK: CAS 53-16-7 CH$LINK: INCHIKEY DNXHEGUUPJUMQT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001466; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Estrane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011608.txt b/BAFG/MSBNK-BAFG-CSL23111011608.txt index a3f6dc9b8f1..3d91da82de3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011608.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011608.txt @@ -15,6 +15,7 @@ CH$SMILES: CC12CCC3C(C1CCC2=O)CCC4=C3C=CC(=C4)O CH$IUPAC: InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3 CH$LINK: CAS 53-16-7 CH$LINK: INCHIKEY DNXHEGUUPJUMQT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001466; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Estrane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011609.txt b/BAFG/MSBNK-BAFG-CSL23111011609.txt index 8239e4070e6..d8a204c9c4e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011609.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011609.txt @@ -15,6 +15,7 @@ CH$SMILES: CC12CCC3C(C1CCC2=O)CCC4=C3C=CC(=C4)O CH$IUPAC: InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3 CH$LINK: CAS 53-16-7 CH$LINK: INCHIKEY DNXHEGUUPJUMQT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001466; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Estrane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011610.txt b/BAFG/MSBNK-BAFG-CSL23111011610.txt index 265e40cc966..9f63d0f581a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011610.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011610.txt @@ -15,6 +15,7 @@ CH$SMILES: CC12CCC3C(C1CCC2=O)CCC4=C3C=CC(=C4)O CH$IUPAC: InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3 CH$LINK: CAS 53-16-7 CH$LINK: INCHIKEY DNXHEGUUPJUMQT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001466; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Estrane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011611.txt b/BAFG/MSBNK-BAFG-CSL23111011611.txt index bebb3414458..f64de0d1b90 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011611.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011611.txt @@ -15,6 +15,7 @@ CH$SMILES: CC12CCC3C(C1CCC2=O)CCC4=C3C=CC(=C4)O CH$IUPAC: InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3 CH$LINK: CAS 53-16-7 CH$LINK: INCHIKEY DNXHEGUUPJUMQT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001466; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Estrane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011612.txt b/BAFG/MSBNK-BAFG-CSL23111011612.txt index 9d9e44fe151..decb8ab712e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011612.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011612.txt @@ -15,6 +15,7 @@ CH$SMILES: CC12CCC3C(C1CCC2=O)CCC4=C3C=CC(=C4)O CH$IUPAC: InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3 CH$LINK: CAS 53-16-7 CH$LINK: INCHIKEY DNXHEGUUPJUMQT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001466; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Estrane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011613.txt b/BAFG/MSBNK-BAFG-CSL23111011613.txt index 7f9f1cf18d0..8e0a5be8ef0 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011613.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011613.txt @@ -15,6 +15,7 @@ CH$SMILES: CC12CCC3C(C1CCC2=O)CCC4=C3C=CC(=C4)O CH$IUPAC: InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3 CH$LINK: CAS 53-16-7 CH$LINK: INCHIKEY DNXHEGUUPJUMQT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001466; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Estrane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011614.txt b/BAFG/MSBNK-BAFG-CSL23111011614.txt index 25da1772768..848c14975dd 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011614.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011614.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=O)OC23C4=C(C=C(C=C4)O)OC5=C3C=CC(=C5)O CH$IUPAC: InChI=1S/C20H12O5/c21-11-5-7-15-17(9-11)24-18-10-12(22)6-8-16(18)20(15)14-4-2-1-3-13(14)19(23)25-20/h1-10,21-22H CH$LINK: CAS 2321-07-5 CH$LINK: INCHIKEY GNBHRKFJIUUOQI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003410; Organic compounds; Organoheterocyclic compounds; Benzopyrans; 1-benzopyrans AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011615.txt b/BAFG/MSBNK-BAFG-CSL23111011615.txt index bf55cbdc259..091143516fb 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011615.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011615.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=O)OC23C4=C(C=C(C=C4)O)OC5=C3C=CC(=C5)O CH$IUPAC: InChI=1S/C20H12O5/c21-11-5-7-15-17(9-11)24-18-10-12(22)6-8-16(18)20(15)14-4-2-1-3-13(14)19(23)25-20/h1-10,21-22H CH$LINK: CAS 2321-07-5 CH$LINK: INCHIKEY GNBHRKFJIUUOQI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003410; Organic compounds; Organoheterocyclic compounds; Benzopyrans; 1-benzopyrans AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011616.txt b/BAFG/MSBNK-BAFG-CSL23111011616.txt index c9e13c70b94..432e87ff65b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011616.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011616.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=O)OC23C4=C(C=C(C=C4)O)OC5=C3C=CC(=C5)O CH$IUPAC: InChI=1S/C20H12O5/c21-11-5-7-15-17(9-11)24-18-10-12(22)6-8-16(18)20(15)14-4-2-1-3-13(14)19(23)25-20/h1-10,21-22H CH$LINK: CAS 2321-07-5 CH$LINK: INCHIKEY GNBHRKFJIUUOQI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003410; Organic compounds; Organoheterocyclic compounds; Benzopyrans; 1-benzopyrans AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011617.txt b/BAFG/MSBNK-BAFG-CSL23111011617.txt index 340661a7bf3..bbd3c022a4a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011617.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011617.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=O)OC23C4=C(C=C(C=C4)O)OC5=C3C=CC(=C5)O CH$IUPAC: InChI=1S/C20H12O5/c21-11-5-7-15-17(9-11)24-18-10-12(22)6-8-16(18)20(15)14-4-2-1-3-13(14)19(23)25-20/h1-10,21-22H CH$LINK: CAS 2321-07-5 CH$LINK: INCHIKEY GNBHRKFJIUUOQI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003410; Organic compounds; Organoheterocyclic compounds; Benzopyrans; 1-benzopyrans AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011618.txt b/BAFG/MSBNK-BAFG-CSL23111011618.txt index 6e815a5d0a4..f057899d41f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011618.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011618.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=O)OC23C4=C(C=C(C=C4)O)OC5=C3C=CC(=C5)O CH$IUPAC: InChI=1S/C20H12O5/c21-11-5-7-15-17(9-11)24-18-10-12(22)6-8-16(18)20(15)14-4-2-1-3-13(14)19(23)25-20/h1-10,21-22H CH$LINK: CAS 2321-07-5 CH$LINK: INCHIKEY GNBHRKFJIUUOQI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003410; Organic compounds; Organoheterocyclic compounds; Benzopyrans; 1-benzopyrans AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011619.txt b/BAFG/MSBNK-BAFG-CSL23111011619.txt index 3f004fcf0ba..6ec95be07fa 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011619.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011619.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=O)OC23C4=C(C=C(C=C4)O)OC5=C3C=CC(=C5)O CH$IUPAC: InChI=1S/C20H12O5/c21-11-5-7-15-17(9-11)24-18-10-12(22)6-8-16(18)20(15)14-4-2-1-3-13(14)19(23)25-20/h1-10,21-22H CH$LINK: CAS 2321-07-5 CH$LINK: INCHIKEY GNBHRKFJIUUOQI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003410; Organic compounds; Organoheterocyclic compounds; Benzopyrans; 1-benzopyrans AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011620.txt b/BAFG/MSBNK-BAFG-CSL23111011620.txt index 49cb6f2d1c3..c663708cf71 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011620.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011620.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=O)OC23C4=C(C=C(C=C4)O)OC5=C3C=CC(=C5)O CH$IUPAC: InChI=1S/C20H12O5/c21-11-5-7-15-17(9-11)24-18-10-12(22)6-8-16(18)20(15)14-4-2-1-3-13(14)19(23)25-20/h1-10,21-22H CH$LINK: CAS 2321-07-5 CH$LINK: INCHIKEY GNBHRKFJIUUOQI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003410; Organic compounds; Organoheterocyclic compounds; Benzopyrans; 1-benzopyrans AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011621.txt b/BAFG/MSBNK-BAFG-CSL23111011621.txt index 9d7f594f9b6..d181d523690 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011621.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011621.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=O)OC23C4=C(C=C(C=C4)O)OC5=C3C=CC(=C5)O CH$IUPAC: InChI=1S/C20H12O5/c21-11-5-7-15-17(9-11)24-18-10-12(22)6-8-16(18)20(15)14-4-2-1-3-13(14)19(23)25-20/h1-10,21-22H CH$LINK: CAS 2321-07-5 CH$LINK: INCHIKEY GNBHRKFJIUUOQI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003410; Organic compounds; Organoheterocyclic compounds; Benzopyrans; 1-benzopyrans AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011622.txt b/BAFG/MSBNK-BAFG-CSL23111011622.txt index 78bceab9e18..bc2b4c052ab 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011622.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011622.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=O)OC23C4=C(C=C(C=C4)O)OC5=C3C=CC(=C5)O CH$IUPAC: InChI=1S/C20H12O5/c21-11-5-7-15-17(9-11)24-18-10-12(22)6-8-16(18)20(15)14-4-2-1-3-13(14)19(23)25-20/h1-10,21-22H CH$LINK: CAS 2321-07-5 CH$LINK: INCHIKEY GNBHRKFJIUUOQI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003410; Organic compounds; Organoheterocyclic compounds; Benzopyrans; 1-benzopyrans AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011623.txt b/BAFG/MSBNK-BAFG-CSL23111011623.txt index 0145a36ead3..b8d04ca324e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011623.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011623.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=O)OC23C4=C(C=C(C=C4)O)OC5=C3C=CC(=C5)O CH$IUPAC: InChI=1S/C20H12O5/c21-11-5-7-15-17(9-11)24-18-10-12(22)6-8-16(18)20(15)14-4-2-1-3-13(14)19(23)25-20/h1-10,21-22H CH$LINK: CAS 2321-07-5 CH$LINK: INCHIKEY GNBHRKFJIUUOQI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003410; Organic compounds; Organoheterocyclic compounds; Benzopyrans; 1-benzopyrans AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011624.txt b/BAFG/MSBNK-BAFG-CSL23111011624.txt index d6f6619d177..ce8b7086ef2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011624.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011624.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=O)OC23C4=C(C=C(C=C4)O)OC5=C3C=CC(=C5)O CH$IUPAC: InChI=1S/C20H12O5/c21-11-5-7-15-17(9-11)24-18-10-12(22)6-8-16(18)20(15)14-4-2-1-3-13(14)19(23)25-20/h1-10,21-22H CH$LINK: CAS 2321-07-5 CH$LINK: INCHIKEY GNBHRKFJIUUOQI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003410; Organic compounds; Organoheterocyclic compounds; Benzopyrans; 1-benzopyrans AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011625.txt b/BAFG/MSBNK-BAFG-CSL23111011625.txt index 46a9642372b..d5a94a51132 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011625.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011625.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=O)OC23C4=C(C=C(C=C4)O)OC5=C3C=CC(=C5)O CH$IUPAC: InChI=1S/C20H12O5/c21-11-5-7-15-17(9-11)24-18-10-12(22)6-8-16(18)20(15)14-4-2-1-3-13(14)19(23)25-20/h1-10,21-22H CH$LINK: CAS 2321-07-5 CH$LINK: INCHIKEY GNBHRKFJIUUOQI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003410; Organic compounds; Organoheterocyclic compounds; Benzopyrans; 1-benzopyrans AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011626.txt b/BAFG/MSBNK-BAFG-CSL23111011626.txt index 266e9be6915..127e3feb2a5 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011626.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011626.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=O)OC23C4=C(C=C(C=C4)O)OC5=C3C=CC(=C5)O CH$IUPAC: InChI=1S/C20H12O5/c21-11-5-7-15-17(9-11)24-18-10-12(22)6-8-16(18)20(15)14-4-2-1-3-13(14)19(23)25-20/h1-10,21-22H CH$LINK: CAS 2321-07-5 CH$LINK: INCHIKEY GNBHRKFJIUUOQI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003410; Organic compounds; Organoheterocyclic compounds; Benzopyrans; 1-benzopyrans AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011627.txt b/BAFG/MSBNK-BAFG-CSL23111011627.txt index 7228279eb0a..ef71277e43b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011627.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011627.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=O)OC23C4=C(C=C(C=C4)O)OC5=C3C=CC(=C5)O CH$IUPAC: InChI=1S/C20H12O5/c21-11-5-7-15-17(9-11)24-18-10-12(22)6-8-16(18)20(15)14-4-2-1-3-13(14)19(23)25-20/h1-10,21-22H CH$LINK: CAS 2321-07-5 CH$LINK: INCHIKEY GNBHRKFJIUUOQI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003410; Organic compounds; Organoheterocyclic compounds; Benzopyrans; 1-benzopyrans AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011628.txt b/BAFG/MSBNK-BAFG-CSL23111011628.txt index e26f6df7ebf..35cd126fbbf 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011628.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011628.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=O)OC23C4=C(C=C(C=C4)O)OC5=C3C=CC(=C5)O CH$IUPAC: InChI=1S/C20H12O5/c21-11-5-7-15-17(9-11)24-18-10-12(22)6-8-16(18)20(15)14-4-2-1-3-13(14)19(23)25-20/h1-10,21-22H CH$LINK: CAS 2321-07-5 CH$LINK: INCHIKEY GNBHRKFJIUUOQI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003410; Organic compounds; Organoheterocyclic compounds; Benzopyrans; 1-benzopyrans AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011629.txt b/BAFG/MSBNK-BAFG-CSL23111011629.txt index 1db79f5859d..8d76e45f30e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011629.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011629.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=O)OC23C4=C(C=C(C=C4)O)OC5=C3C=CC(=C5)O CH$IUPAC: InChI=1S/C20H12O5/c21-11-5-7-15-17(9-11)24-18-10-12(22)6-8-16(18)20(15)14-4-2-1-3-13(14)19(23)25-20/h1-10,21-22H CH$LINK: CAS 2321-07-5 CH$LINK: INCHIKEY GNBHRKFJIUUOQI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003410; Organic compounds; Organoheterocyclic compounds; Benzopyrans; 1-benzopyrans AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011630.txt b/BAFG/MSBNK-BAFG-CSL23111011630.txt index ffc2515cfee..1f90bcb4edc 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011630.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011630.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C=NC2=C1N(C(=O)N(C2=O)C)C CH$IUPAC: InChI=1S/C8H10N4O2/c1-10-4-9-5-6(10)11(2)8(14)12(3)7(5)13/h4H,1-3H3 CH$LINK: CAS 519-32-4 CH$LINK: INCHIKEY LPHGQDQBBGAPDZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011631.txt b/BAFG/MSBNK-BAFG-CSL23111011631.txt index d47eefb2d56..556d197bfca 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011631.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011631.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C=NC2=C1N(C(=O)N(C2=O)C)C CH$IUPAC: InChI=1S/C8H10N4O2/c1-10-4-9-5-6(10)11(2)8(14)12(3)7(5)13/h4H,1-3H3 CH$LINK: CAS 519-32-4 CH$LINK: INCHIKEY LPHGQDQBBGAPDZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011632.txt b/BAFG/MSBNK-BAFG-CSL23111011632.txt index 05090ea5e8d..6c1e0b626fe 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011632.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011632.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C=NC2=C1N(C(=O)N(C2=O)C)C CH$IUPAC: InChI=1S/C8H10N4O2/c1-10-4-9-5-6(10)11(2)8(14)12(3)7(5)13/h4H,1-3H3 CH$LINK: CAS 519-32-4 CH$LINK: INCHIKEY LPHGQDQBBGAPDZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011633.txt b/BAFG/MSBNK-BAFG-CSL23111011633.txt index 344f3e4c4ed..5a3a87730b2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011633.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011633.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C=NC2=C1N(C(=O)N(C2=O)C)C CH$IUPAC: InChI=1S/C8H10N4O2/c1-10-4-9-5-6(10)11(2)8(14)12(3)7(5)13/h4H,1-3H3 CH$LINK: CAS 519-32-4 CH$LINK: INCHIKEY LPHGQDQBBGAPDZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011634.txt b/BAFG/MSBNK-BAFG-CSL23111011634.txt index 34f1d92c550..41027b019f9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011634.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011634.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C=NC2=C1N(C(=O)N(C2=O)C)C CH$IUPAC: InChI=1S/C8H10N4O2/c1-10-4-9-5-6(10)11(2)8(14)12(3)7(5)13/h4H,1-3H3 CH$LINK: CAS 519-32-4 CH$LINK: INCHIKEY LPHGQDQBBGAPDZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011635.txt b/BAFG/MSBNK-BAFG-CSL23111011635.txt index 1bbe8e5c59a..8d80d44ab7e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011635.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011635.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C=NC2=C1N(C(=O)N(C2=O)C)C CH$IUPAC: InChI=1S/C8H10N4O2/c1-10-4-9-5-6(10)11(2)8(14)12(3)7(5)13/h4H,1-3H3 CH$LINK: CAS 519-32-4 CH$LINK: INCHIKEY LPHGQDQBBGAPDZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011636.txt b/BAFG/MSBNK-BAFG-CSL23111011636.txt index 28a2b3f8647..f87e2557b24 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011636.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011636.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C=NC2=C1N(C(=O)N(C2=O)C)C CH$IUPAC: InChI=1S/C8H10N4O2/c1-10-4-9-5-6(10)11(2)8(14)12(3)7(5)13/h4H,1-3H3 CH$LINK: CAS 519-32-4 CH$LINK: INCHIKEY LPHGQDQBBGAPDZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011637.txt b/BAFG/MSBNK-BAFG-CSL23111011637.txt index a27161aae3c..0a3e44a9044 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011637.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011637.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C=NC2=C1N(C(=O)N(C2=O)C)C CH$IUPAC: InChI=1S/C8H10N4O2/c1-10-4-9-5-6(10)11(2)8(14)12(3)7(5)13/h4H,1-3H3 CH$LINK: CAS 519-32-4 CH$LINK: INCHIKEY LPHGQDQBBGAPDZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011638.txt b/BAFG/MSBNK-BAFG-CSL23111011638.txt index a280315ccf7..5bb990567c2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011638.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011638.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C=NC2=C1N(C(=O)N(C2=O)C)C CH$IUPAC: InChI=1S/C8H10N4O2/c1-10-4-9-5-6(10)11(2)8(14)12(3)7(5)13/h4H,1-3H3 CH$LINK: CAS 519-32-4 CH$LINK: INCHIKEY LPHGQDQBBGAPDZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011639.txt b/BAFG/MSBNK-BAFG-CSL23111011639.txt index 1d521bd924a..d95b309dfeb 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011639.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011639.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C=NC2=C1N(C(=O)N(C2=O)C)C CH$IUPAC: InChI=1S/C8H10N4O2/c1-10-4-9-5-6(10)11(2)8(14)12(3)7(5)13/h4H,1-3H3 CH$LINK: CAS 519-32-4 CH$LINK: INCHIKEY LPHGQDQBBGAPDZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011640.txt b/BAFG/MSBNK-BAFG-CSL23111011640.txt index 8d5d6a223ee..628f568c658 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011640.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011640.txt @@ -15,6 +15,7 @@ CH$SMILES: OC(=O)C(C1CCCCN1)c2ccccc2 CH$IUPAC: InChI=1S/C13H17NO2/c15-13(16)12(10-6-2-1-3-7-10)11-8-4-5-9-14-11/h1-3,6-7,11-12,14H,4-5,8-9H2,(H,15,16) CH$LINK: CAS 19395-41-6 CH$LINK: INCHIKEY INGSNVSERUZOAK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011641.txt b/BAFG/MSBNK-BAFG-CSL23111011641.txt index 9f78ee5ec0a..5496530179b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011641.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011641.txt @@ -15,6 +15,7 @@ CH$SMILES: OC(=O)C(C1CCCCN1)c2ccccc2 CH$IUPAC: InChI=1S/C13H17NO2/c15-13(16)12(10-6-2-1-3-7-10)11-8-4-5-9-14-11/h1-3,6-7,11-12,14H,4-5,8-9H2,(H,15,16) CH$LINK: CAS 19395-41-6 CH$LINK: INCHIKEY INGSNVSERUZOAK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011642.txt b/BAFG/MSBNK-BAFG-CSL23111011642.txt index ac6c0adf8d0..69d301835db 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011642.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011642.txt @@ -15,6 +15,7 @@ CH$SMILES: OC(=O)C(C1CCCCN1)c2ccccc2 CH$IUPAC: InChI=1S/C13H17NO2/c15-13(16)12(10-6-2-1-3-7-10)11-8-4-5-9-14-11/h1-3,6-7,11-12,14H,4-5,8-9H2,(H,15,16) CH$LINK: CAS 19395-41-6 CH$LINK: INCHIKEY INGSNVSERUZOAK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011643.txt b/BAFG/MSBNK-BAFG-CSL23111011643.txt index 1113e20983f..059663f4e6d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011643.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011643.txt @@ -15,6 +15,7 @@ CH$SMILES: OC(=O)C(C1CCCCN1)c2ccccc2 CH$IUPAC: InChI=1S/C13H17NO2/c15-13(16)12(10-6-2-1-3-7-10)11-8-4-5-9-14-11/h1-3,6-7,11-12,14H,4-5,8-9H2,(H,15,16) CH$LINK: CAS 19395-41-6 CH$LINK: INCHIKEY INGSNVSERUZOAK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011644.txt b/BAFG/MSBNK-BAFG-CSL23111011644.txt index 35d5da56163..576c6350019 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011644.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011644.txt @@ -15,6 +15,7 @@ CH$SMILES: OC(=O)C(C1CCCCN1)c2ccccc2 CH$IUPAC: InChI=1S/C13H17NO2/c15-13(16)12(10-6-2-1-3-7-10)11-8-4-5-9-14-11/h1-3,6-7,11-12,14H,4-5,8-9H2,(H,15,16) CH$LINK: CAS 19395-41-6 CH$LINK: INCHIKEY INGSNVSERUZOAK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011645.txt b/BAFG/MSBNK-BAFG-CSL23111011645.txt index 13215c6c3dd..4a5182b9031 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011645.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011645.txt @@ -15,6 +15,7 @@ CH$SMILES: OC(=O)C(C1CCCCN1)c2ccccc2 CH$IUPAC: InChI=1S/C13H17NO2/c15-13(16)12(10-6-2-1-3-7-10)11-8-4-5-9-14-11/h1-3,6-7,11-12,14H,4-5,8-9H2,(H,15,16) CH$LINK: CAS 19395-41-6 CH$LINK: INCHIKEY INGSNVSERUZOAK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011646.txt b/BAFG/MSBNK-BAFG-CSL23111011646.txt index 72456db40e1..61288afab26 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011646.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011646.txt @@ -15,6 +15,7 @@ CH$SMILES: OC(=O)C(C1CCCCN1)c2ccccc2 CH$IUPAC: InChI=1S/C13H17NO2/c15-13(16)12(10-6-2-1-3-7-10)11-8-4-5-9-14-11/h1-3,6-7,11-12,14H,4-5,8-9H2,(H,15,16) CH$LINK: CAS 19395-41-6 CH$LINK: INCHIKEY INGSNVSERUZOAK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011647.txt b/BAFG/MSBNK-BAFG-CSL23111011647.txt index a15527c6103..bfde954609e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011647.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011647.txt @@ -15,6 +15,7 @@ CH$SMILES: OC(=O)C(C1CCCCN1)c2ccccc2 CH$IUPAC: InChI=1S/C13H17NO2/c15-13(16)12(10-6-2-1-3-7-10)11-8-4-5-9-14-11/h1-3,6-7,11-12,14H,4-5,8-9H2,(H,15,16) CH$LINK: CAS 19395-41-6 CH$LINK: INCHIKEY INGSNVSERUZOAK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011648.txt b/BAFG/MSBNK-BAFG-CSL23111011648.txt index 1711e08e71c..a951a783ce6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011648.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011648.txt @@ -15,6 +15,7 @@ CH$SMILES: OC(=O)C(C1CCCCN1)c2ccccc2 CH$IUPAC: InChI=1S/C13H17NO2/c15-13(16)12(10-6-2-1-3-7-10)11-8-4-5-9-14-11/h1-3,6-7,11-12,14H,4-5,8-9H2,(H,15,16) CH$LINK: CAS 19395-41-6 CH$LINK: INCHIKEY INGSNVSERUZOAK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011649.txt b/BAFG/MSBNK-BAFG-CSL23111011649.txt index 97c27d2c9f0..e1b05280553 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011649.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011649.txt @@ -15,6 +15,7 @@ CH$SMILES: OC(=O)C(C1CCCCN1)c2ccccc2 CH$IUPAC: InChI=1S/C13H17NO2/c15-13(16)12(10-6-2-1-3-7-10)11-8-4-5-9-14-11/h1-3,6-7,11-12,14H,4-5,8-9H2,(H,15,16) CH$LINK: CAS 19395-41-6 CH$LINK: INCHIKEY INGSNVSERUZOAK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011650.txt b/BAFG/MSBNK-BAFG-CSL23111011650.txt index a0c64c16f1d..e933d69d3e8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011650.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011650.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=CC=C1C(C(CO)NC(=O)C(Cl)Cl)O)[N+](=O)[O-] CH$IUPAC: InChI=1S/C11H12Cl2N2O5/c12-10(13)11(18)14-8(5-16)9(17)6-1-3-7(4-2-6)15(19)20/h1-4,8-10,16-17H,5H2,(H,14,18) CH$LINK: CAS 56-75-7 CH$LINK: INCHIKEY WIIZWVCIJKGZOK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000036; Organic compounds; Benzenoids; Benzene and substituted derivatives; Nitrobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011651.txt b/BAFG/MSBNK-BAFG-CSL23111011651.txt index a7895d170c5..b21ab01fbfb 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011651.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011651.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=CC=C1C(C(CO)NC(=O)C(Cl)Cl)O)[N+](=O)[O-] CH$IUPAC: InChI=1S/C11H12Cl2N2O5/c12-10(13)11(18)14-8(5-16)9(17)6-1-3-7(4-2-6)15(19)20/h1-4,8-10,16-17H,5H2,(H,14,18) CH$LINK: CAS 56-75-7 CH$LINK: INCHIKEY WIIZWVCIJKGZOK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000036; Organic compounds; Benzenoids; Benzene and substituted derivatives; Nitrobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011652.txt b/BAFG/MSBNK-BAFG-CSL23111011652.txt index 986f12dee73..33f8ad4a022 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011652.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011652.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=CC=C1C(C(CO)NC(=O)C(Cl)Cl)O)[N+](=O)[O-] CH$IUPAC: InChI=1S/C11H12Cl2N2O5/c12-10(13)11(18)14-8(5-16)9(17)6-1-3-7(4-2-6)15(19)20/h1-4,8-10,16-17H,5H2,(H,14,18) CH$LINK: CAS 56-75-7 CH$LINK: INCHIKEY WIIZWVCIJKGZOK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000036; Organic compounds; Benzenoids; Benzene and substituted derivatives; Nitrobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011653.txt b/BAFG/MSBNK-BAFG-CSL23111011653.txt index a5af5762ca4..933741464f5 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011653.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011653.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=CC=C1C(C(CO)NC(=O)C(Cl)Cl)O)[N+](=O)[O-] CH$IUPAC: InChI=1S/C11H12Cl2N2O5/c12-10(13)11(18)14-8(5-16)9(17)6-1-3-7(4-2-6)15(19)20/h1-4,8-10,16-17H,5H2,(H,14,18) CH$LINK: CAS 56-75-7 CH$LINK: INCHIKEY WIIZWVCIJKGZOK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000036; Organic compounds; Benzenoids; Benzene and substituted derivatives; Nitrobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011654.txt b/BAFG/MSBNK-BAFG-CSL23111011654.txt index 57bfab93e0c..b0e09d1ce3d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011654.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011654.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=CC=C1C(C(CO)NC(=O)C(Cl)Cl)O)[N+](=O)[O-] CH$IUPAC: InChI=1S/C11H12Cl2N2O5/c12-10(13)11(18)14-8(5-16)9(17)6-1-3-7(4-2-6)15(19)20/h1-4,8-10,16-17H,5H2,(H,14,18) CH$LINK: CAS 56-75-7 CH$LINK: INCHIKEY WIIZWVCIJKGZOK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000036; Organic compounds; Benzenoids; Benzene and substituted derivatives; Nitrobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011655.txt b/BAFG/MSBNK-BAFG-CSL23111011655.txt index 962e961b05c..0d498843dca 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011655.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011655.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=CC=C1C(C(CO)NC(=O)C(Cl)Cl)O)[N+](=O)[O-] CH$IUPAC: InChI=1S/C11H12Cl2N2O5/c12-10(13)11(18)14-8(5-16)9(17)6-1-3-7(4-2-6)15(19)20/h1-4,8-10,16-17H,5H2,(H,14,18) CH$LINK: CAS 56-75-7 CH$LINK: INCHIKEY WIIZWVCIJKGZOK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000036; Organic compounds; Benzenoids; Benzene and substituted derivatives; Nitrobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011656.txt b/BAFG/MSBNK-BAFG-CSL23111011656.txt index da6eacdd682..df190bd6cf3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011656.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011656.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=CC=C1C(C(CO)NC(=O)C(Cl)Cl)O)[N+](=O)[O-] CH$IUPAC: InChI=1S/C11H12Cl2N2O5/c12-10(13)11(18)14-8(5-16)9(17)6-1-3-7(4-2-6)15(19)20/h1-4,8-10,16-17H,5H2,(H,14,18) CH$LINK: CAS 56-75-7 CH$LINK: INCHIKEY WIIZWVCIJKGZOK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000036; Organic compounds; Benzenoids; Benzene and substituted derivatives; Nitrobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011657.txt b/BAFG/MSBNK-BAFG-CSL23111011657.txt index b6840dc7785..aab0d4f1382 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011657.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011657.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=CC=C1C(C(CO)NC(=O)C(Cl)Cl)O)[N+](=O)[O-] CH$IUPAC: InChI=1S/C11H12Cl2N2O5/c12-10(13)11(18)14-8(5-16)9(17)6-1-3-7(4-2-6)15(19)20/h1-4,8-10,16-17H,5H2,(H,14,18) CH$LINK: CAS 56-75-7 CH$LINK: INCHIKEY WIIZWVCIJKGZOK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000036; Organic compounds; Benzenoids; Benzene and substituted derivatives; Nitrobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011658.txt b/BAFG/MSBNK-BAFG-CSL23111011658.txt index e6b9b2d95b1..f5ff6a30419 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011658.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011658.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=CC=C1C(C(CO)NC(=O)C(Cl)Cl)O)[N+](=O)[O-] CH$IUPAC: InChI=1S/C11H12Cl2N2O5/c12-10(13)11(18)14-8(5-16)9(17)6-1-3-7(4-2-6)15(19)20/h1-4,8-10,16-17H,5H2,(H,14,18) CH$LINK: CAS 56-75-7 CH$LINK: INCHIKEY WIIZWVCIJKGZOK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000036; Organic compounds; Benzenoids; Benzene and substituted derivatives; Nitrobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011659.txt b/BAFG/MSBNK-BAFG-CSL23111011659.txt index 158235f2ea8..ae5260813d9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011659.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011659.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=CC=C1C(C(CO)NC(=O)C(Cl)Cl)O)[N+](=O)[O-] CH$IUPAC: InChI=1S/C11H12Cl2N2O5/c12-10(13)11(18)14-8(5-16)9(17)6-1-3-7(4-2-6)15(19)20/h1-4,8-10,16-17H,5H2,(H,14,18) CH$LINK: CAS 56-75-7 CH$LINK: INCHIKEY WIIZWVCIJKGZOK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000036; Organic compounds; Benzenoids; Benzene and substituted derivatives; Nitrobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011660.txt b/BAFG/MSBNK-BAFG-CSL23111011660.txt index 949b540f3cf..1dceca8a5eb 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011660.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011660.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=CC=C1C(C(CO)NC(=O)C(Cl)Cl)O)[N+](=O)[O-] CH$IUPAC: InChI=1S/C11H12Cl2N2O5/c12-10(13)11(18)14-8(5-16)9(17)6-1-3-7(4-2-6)15(19)20/h1-4,8-10,16-17H,5H2,(H,14,18) CH$LINK: CAS 56-75-7 CH$LINK: INCHIKEY WIIZWVCIJKGZOK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000036; Organic compounds; Benzenoids; Benzene and substituted derivatives; Nitrobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011661.txt b/BAFG/MSBNK-BAFG-CSL23111011661.txt index 02119fa5831..d0ca6919b99 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011661.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011661.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=CC=C1C(C(CO)NC(=O)C(Cl)Cl)O)[N+](=O)[O-] CH$IUPAC: InChI=1S/C11H12Cl2N2O5/c12-10(13)11(18)14-8(5-16)9(17)6-1-3-7(4-2-6)15(19)20/h1-4,8-10,16-17H,5H2,(H,14,18) CH$LINK: CAS 56-75-7 CH$LINK: INCHIKEY WIIZWVCIJKGZOK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000036; Organic compounds; Benzenoids; Benzene and substituted derivatives; Nitrobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011662.txt b/BAFG/MSBNK-BAFG-CSL23111011662.txt index 59ec6b5f038..d33d6e0a734 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011662.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011662.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=CC=C1C(C(CO)NC(=O)C(Cl)Cl)O)[N+](=O)[O-] CH$IUPAC: InChI=1S/C11H12Cl2N2O5/c12-10(13)11(18)14-8(5-16)9(17)6-1-3-7(4-2-6)15(19)20/h1-4,8-10,16-17H,5H2,(H,14,18) CH$LINK: CAS 56-75-7 CH$LINK: INCHIKEY WIIZWVCIJKGZOK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000036; Organic compounds; Benzenoids; Benzene and substituted derivatives; Nitrobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011663.txt b/BAFG/MSBNK-BAFG-CSL23111011663.txt index 621295b9d13..396edf76583 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011663.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011663.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=CC=C1C(C(CO)NC(=O)C(Cl)Cl)O)[N+](=O)[O-] CH$IUPAC: InChI=1S/C11H12Cl2N2O5/c12-10(13)11(18)14-8(5-16)9(17)6-1-3-7(4-2-6)15(19)20/h1-4,8-10,16-17H,5H2,(H,14,18) CH$LINK: CAS 56-75-7 CH$LINK: INCHIKEY WIIZWVCIJKGZOK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000036; Organic compounds; Benzenoids; Benzene and substituted derivatives; Nitrobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011664.txt b/BAFG/MSBNK-BAFG-CSL23111011664.txt index e5a07bd0f6e..35a882fe313 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011664.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011664.txt @@ -15,6 +15,7 @@ CH$SMILES: C1C2CC3CC1CC(C2)(C3)N CH$IUPAC: InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2 CH$LINK: CAS 768-94-5 CH$LINK: INCHIKEY DKNWSYNQZKUICI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011665.txt b/BAFG/MSBNK-BAFG-CSL23111011665.txt index 22e03815339..c266bff0665 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011665.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011665.txt @@ -15,6 +15,7 @@ CH$SMILES: C1C2CC3CC1CC(C2)(C3)N CH$IUPAC: InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2 CH$LINK: CAS 768-94-5 CH$LINK: INCHIKEY DKNWSYNQZKUICI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011666.txt b/BAFG/MSBNK-BAFG-CSL23111011666.txt index e44aac61163..2d3d6c39c84 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011666.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011666.txt @@ -15,6 +15,7 @@ CH$SMILES: C1C2CC3CC1CC(C2)(C3)N CH$IUPAC: InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2 CH$LINK: CAS 768-94-5 CH$LINK: INCHIKEY DKNWSYNQZKUICI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011667.txt b/BAFG/MSBNK-BAFG-CSL23111011667.txt index 6419b13269e..2c212fb639e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011667.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011667.txt @@ -15,6 +15,7 @@ CH$SMILES: C1C2CC3CC1CC(C2)(C3)N CH$IUPAC: InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2 CH$LINK: CAS 768-94-5 CH$LINK: INCHIKEY DKNWSYNQZKUICI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011668.txt b/BAFG/MSBNK-BAFG-CSL23111011668.txt index 2b1d9b97bd5..e13de4316a0 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011668.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011668.txt @@ -15,6 +15,7 @@ CH$SMILES: C1C2CC3CC1CC(C2)(C3)N CH$IUPAC: InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2 CH$LINK: CAS 768-94-5 CH$LINK: INCHIKEY DKNWSYNQZKUICI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011669.txt b/BAFG/MSBNK-BAFG-CSL23111011669.txt index f4d48e394ba..c8a8fe7fed6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011669.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011669.txt @@ -15,6 +15,7 @@ CH$SMILES: C1C2CC3CC1CC(C2)(C3)N CH$IUPAC: InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2 CH$LINK: CAS 768-94-5 CH$LINK: INCHIKEY DKNWSYNQZKUICI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011670.txt b/BAFG/MSBNK-BAFG-CSL23111011670.txt index 7ba83065e04..9fabdbb8dad 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011670.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011670.txt @@ -15,6 +15,7 @@ CH$SMILES: C1C2CC3CC1CC(C2)(C3)N CH$IUPAC: InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2 CH$LINK: CAS 768-94-5 CH$LINK: INCHIKEY DKNWSYNQZKUICI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011671.txt b/BAFG/MSBNK-BAFG-CSL23111011671.txt index 0d6b4b11da5..0a7f3bdd580 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011671.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011671.txt @@ -15,6 +15,7 @@ CH$SMILES: C1C2CC3CC1CC(C2)(C3)N CH$IUPAC: InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2 CH$LINK: CAS 768-94-5 CH$LINK: INCHIKEY DKNWSYNQZKUICI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011672.txt b/BAFG/MSBNK-BAFG-CSL23111011672.txt index c457d2c04f7..8411653caed 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011672.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011672.txt @@ -15,6 +15,7 @@ CH$SMILES: C1C2CC3CC1CC(C2)(C3)N CH$IUPAC: InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2 CH$LINK: CAS 768-94-5 CH$LINK: INCHIKEY DKNWSYNQZKUICI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011673.txt b/BAFG/MSBNK-BAFG-CSL23111011673.txt index 965b795253a..7af4631a21f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011673.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011673.txt @@ -15,6 +15,7 @@ CH$SMILES: C1C2CC3CC1CC(C2)(C3)N CH$IUPAC: InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2 CH$LINK: CAS 768-94-5 CH$LINK: INCHIKEY DKNWSYNQZKUICI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011674.txt b/BAFG/MSBNK-BAFG-CSL23111011674.txt index b7579a7f32f..c0dfc95a360 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011674.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011674.txt @@ -15,6 +15,7 @@ CH$SMILES: C1C2CC3CC1CC(C2)(C3)N CH$IUPAC: InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2 CH$LINK: CAS 768-94-5 CH$LINK: INCHIKEY DKNWSYNQZKUICI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011675.txt b/BAFG/MSBNK-BAFG-CSL23111011675.txt index 4246658682b..ff3d6ceeaea 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011675.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011675.txt @@ -15,6 +15,7 @@ CH$SMILES: C1C2CC3CC1CC(C2)(C3)N CH$IUPAC: InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2 CH$LINK: CAS 768-94-5 CH$LINK: INCHIKEY DKNWSYNQZKUICI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011676.txt b/BAFG/MSBNK-BAFG-CSL23111011676.txt index 81c03ca3d06..a6e623c34a1 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011676.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011676.txt @@ -15,6 +15,7 @@ CH$SMILES: C1C2CC3CC1CC(C2)(C3)N CH$IUPAC: InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2 CH$LINK: CAS 768-94-5 CH$LINK: INCHIKEY DKNWSYNQZKUICI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011677.txt b/BAFG/MSBNK-BAFG-CSL23111011677.txt index 6b291b78fd8..a6be0f78bff 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011677.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011677.txt @@ -15,6 +15,7 @@ CH$SMILES: C1C2CC3CC1CC(C2)(C3)N CH$IUPAC: InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2 CH$LINK: CAS 768-94-5 CH$LINK: INCHIKEY DKNWSYNQZKUICI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011678.txt b/BAFG/MSBNK-BAFG-CSL23111011678.txt index 5522a798132..d915452428e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011678.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011678.txt @@ -15,6 +15,7 @@ CH$SMILES: C1C2CC3CC1CC(C2)(C3)N CH$IUPAC: InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2 CH$LINK: CAS 768-94-5 CH$LINK: INCHIKEY DKNWSYNQZKUICI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011679.txt b/BAFG/MSBNK-BAFG-CSL23111011679.txt index 898d9cb6ecd..2c4f3c5e99f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011679.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011679.txt @@ -15,6 +15,7 @@ CH$SMILES: C1C2CC3CC1CC(C2)(C3)N CH$IUPAC: InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2 CH$LINK: CAS 768-94-5 CH$LINK: INCHIKEY DKNWSYNQZKUICI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011680.txt b/BAFG/MSBNK-BAFG-CSL23111011680.txt index 9315db67532..19db1c49fda 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011680.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011680.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C=NC2=C1NC(=NC2=O)N CH$IUPAC: InChI=1S/C6H7N5O/c1-11-2-8-3-4(11)9-6(7)10-5(3)12/h2H,1H3,(H3,7,9,10,12) CH$LINK: CAS 5502-78-3 CH$LINK: INCHIKEY UUWJNBOCAPUTBK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011681.txt b/BAFG/MSBNK-BAFG-CSL23111011681.txt index 84e33043a28..cdcd80ea1b7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011681.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011681.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C=NC2=C1NC(=NC2=O)N CH$IUPAC: InChI=1S/C6H7N5O/c1-11-2-8-3-4(11)9-6(7)10-5(3)12/h2H,1H3,(H3,7,9,10,12) CH$LINK: CAS 5502-78-3 CH$LINK: INCHIKEY UUWJNBOCAPUTBK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011682.txt b/BAFG/MSBNK-BAFG-CSL23111011682.txt index 89319cd676b..55a80f6ee73 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011682.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011682.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C=NC2=C1NC(=NC2=O)N CH$IUPAC: InChI=1S/C6H7N5O/c1-11-2-8-3-4(11)9-6(7)10-5(3)12/h2H,1H3,(H3,7,9,10,12) CH$LINK: CAS 5502-78-3 CH$LINK: INCHIKEY UUWJNBOCAPUTBK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011683.txt b/BAFG/MSBNK-BAFG-CSL23111011683.txt index b8419e7f6c1..9a6715d1688 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011683.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011683.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C=NC2=C1NC(=NC2=O)N CH$IUPAC: InChI=1S/C6H7N5O/c1-11-2-8-3-4(11)9-6(7)10-5(3)12/h2H,1H3,(H3,7,9,10,12) CH$LINK: CAS 5502-78-3 CH$LINK: INCHIKEY UUWJNBOCAPUTBK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011684.txt b/BAFG/MSBNK-BAFG-CSL23111011684.txt index 78920897ef3..81bc1bc5a7f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011684.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011684.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C=NC2=C1NC(=NC2=O)N CH$IUPAC: InChI=1S/C6H7N5O/c1-11-2-8-3-4(11)9-6(7)10-5(3)12/h2H,1H3,(H3,7,9,10,12) CH$LINK: CAS 5502-78-3 CH$LINK: INCHIKEY UUWJNBOCAPUTBK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011685.txt b/BAFG/MSBNK-BAFG-CSL23111011685.txt index 39fd8ea0f0a..99839a002a2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011685.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011685.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CN(CCN1CCCCOC2=CC3=C(C=C2)C=CC(=O)N3)C4=C(C(=CC=C4)Cl)Cl CH$IUPAC: InChI=1S/C23H25Cl2N3O2/c24-19-4-3-5-21(23(19)25)28-13-11-27(12-14-28)10-1-2-15-30-18-8-6-17-7-9-22(29)26-20(17)16-18/h3-9,16H,1-2,10-15H2,(H,26,29) CH$LINK: CAS 129722-25-4 CH$LINK: INCHIKEY CDONPRYEWWPREK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000189; Organic compounds; Organoheterocyclic compounds; Diazinanes; Piperazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011686.txt b/BAFG/MSBNK-BAFG-CSL23111011686.txt index c1b49ce61e5..c55f76150bc 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011686.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011686.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CN(CCN1CCCCOC2=CC3=C(C=C2)C=CC(=O)N3)C4=C(C(=CC=C4)Cl)Cl CH$IUPAC: InChI=1S/C23H25Cl2N3O2/c24-19-4-3-5-21(23(19)25)28-13-11-27(12-14-28)10-1-2-15-30-18-8-6-17-7-9-22(29)26-20(17)16-18/h3-9,16H,1-2,10-15H2,(H,26,29) CH$LINK: CAS 129722-25-4 CH$LINK: INCHIKEY CDONPRYEWWPREK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000189; Organic compounds; Organoheterocyclic compounds; Diazinanes; Piperazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011687.txt b/BAFG/MSBNK-BAFG-CSL23111011687.txt index b459bc0a5e4..5840ebf17f3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011687.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011687.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CN(CCN1CCCCOC2=CC3=C(C=C2)C=CC(=O)N3)C4=C(C(=CC=C4)Cl)Cl CH$IUPAC: InChI=1S/C23H25Cl2N3O2/c24-19-4-3-5-21(23(19)25)28-13-11-27(12-14-28)10-1-2-15-30-18-8-6-17-7-9-22(29)26-20(17)16-18/h3-9,16H,1-2,10-15H2,(H,26,29) CH$LINK: CAS 129722-25-4 CH$LINK: INCHIKEY CDONPRYEWWPREK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000189; Organic compounds; Organoheterocyclic compounds; Diazinanes; Piperazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011688.txt b/BAFG/MSBNK-BAFG-CSL23111011688.txt index 6c636b203a6..0442efbc7bb 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011688.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011688.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CN(CCN1CCCCOC2=CC3=C(C=C2)C=CC(=O)N3)C4=C(C(=CC=C4)Cl)Cl CH$IUPAC: InChI=1S/C23H25Cl2N3O2/c24-19-4-3-5-21(23(19)25)28-13-11-27(12-14-28)10-1-2-15-30-18-8-6-17-7-9-22(29)26-20(17)16-18/h3-9,16H,1-2,10-15H2,(H,26,29) CH$LINK: CAS 129722-25-4 CH$LINK: INCHIKEY CDONPRYEWWPREK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000189; Organic compounds; Organoheterocyclic compounds; Diazinanes; Piperazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011689.txt b/BAFG/MSBNK-BAFG-CSL23111011689.txt index e911943d006..e05a3106e32 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011689.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011689.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CN(CCN1CCCCOC2=CC3=C(C=C2)C=CC(=O)N3)C4=C(C(=CC=C4)Cl)Cl CH$IUPAC: InChI=1S/C23H25Cl2N3O2/c24-19-4-3-5-21(23(19)25)28-13-11-27(12-14-28)10-1-2-15-30-18-8-6-17-7-9-22(29)26-20(17)16-18/h3-9,16H,1-2,10-15H2,(H,26,29) CH$LINK: CAS 129722-25-4 CH$LINK: INCHIKEY CDONPRYEWWPREK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000189; Organic compounds; Organoheterocyclic compounds; Diazinanes; Piperazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011690.txt b/BAFG/MSBNK-BAFG-CSL23111011690.txt index e3ad633d0a2..25585c10276 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011690.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011690.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CN(CCN1CCCCOC2=CC3=C(C=C2)C=CC(=O)N3)C4=C(C(=CC=C4)Cl)Cl CH$IUPAC: InChI=1S/C23H25Cl2N3O2/c24-19-4-3-5-21(23(19)25)28-13-11-27(12-14-28)10-1-2-15-30-18-8-6-17-7-9-22(29)26-20(17)16-18/h3-9,16H,1-2,10-15H2,(H,26,29) CH$LINK: CAS 129722-25-4 CH$LINK: INCHIKEY CDONPRYEWWPREK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000189; Organic compounds; Organoheterocyclic compounds; Diazinanes; Piperazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011691.txt b/BAFG/MSBNK-BAFG-CSL23111011691.txt index e32d163dca8..52ce00ff6cd 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011691.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011691.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CN(CCN1CCCCOC2=CC3=C(C=C2)C=CC(=O)N3)C4=C(C(=CC=C4)Cl)Cl CH$IUPAC: InChI=1S/C23H25Cl2N3O2/c24-19-4-3-5-21(23(19)25)28-13-11-27(12-14-28)10-1-2-15-30-18-8-6-17-7-9-22(29)26-20(17)16-18/h3-9,16H,1-2,10-15H2,(H,26,29) CH$LINK: CAS 129722-25-4 CH$LINK: INCHIKEY CDONPRYEWWPREK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000189; Organic compounds; Organoheterocyclic compounds; Diazinanes; Piperazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011692.txt b/BAFG/MSBNK-BAFG-CSL23111011692.txt index e652fc75d78..a3fc0d92b46 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011692.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011692.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CN(CCN1CCCCOC2=CC3=C(C=C2)C=CC(=O)N3)C4=C(C(=CC=C4)Cl)Cl CH$IUPAC: InChI=1S/C23H25Cl2N3O2/c24-19-4-3-5-21(23(19)25)28-13-11-27(12-14-28)10-1-2-15-30-18-8-6-17-7-9-22(29)26-20(17)16-18/h3-9,16H,1-2,10-15H2,(H,26,29) CH$LINK: CAS 129722-25-4 CH$LINK: INCHIKEY CDONPRYEWWPREK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000189; Organic compounds; Organoheterocyclic compounds; Diazinanes; Piperazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011693.txt b/BAFG/MSBNK-BAFG-CSL23111011693.txt index bb809fb283a..48493232ce7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011693.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011693.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CN(CCN1CCCCOC2=CC3=C(C=C2)C=CC(=O)N3)C4=C(C(=CC=C4)Cl)Cl CH$IUPAC: InChI=1S/C23H25Cl2N3O2/c24-19-4-3-5-21(23(19)25)28-13-11-27(12-14-28)10-1-2-15-30-18-8-6-17-7-9-22(29)26-20(17)16-18/h3-9,16H,1-2,10-15H2,(H,26,29) CH$LINK: CAS 129722-25-4 CH$LINK: INCHIKEY CDONPRYEWWPREK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000189; Organic compounds; Organoheterocyclic compounds; Diazinanes; Piperazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011694.txt b/BAFG/MSBNK-BAFG-CSL23111011694.txt index bbd6d4bfc9b..570831dfd8b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011694.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011694.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CN(CCN1CCCCOC2=CC3=C(C=C2)C=CC(=O)N3)C4=C(C(=CC=C4)Cl)Cl CH$IUPAC: InChI=1S/C23H25Cl2N3O2/c24-19-4-3-5-21(23(19)25)28-13-11-27(12-14-28)10-1-2-15-30-18-8-6-17-7-9-22(29)26-20(17)16-18/h3-9,16H,1-2,10-15H2,(H,26,29) CH$LINK: CAS 129722-25-4 CH$LINK: INCHIKEY CDONPRYEWWPREK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000189; Organic compounds; Organoheterocyclic compounds; Diazinanes; Piperazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011695.txt b/BAFG/MSBNK-BAFG-CSL23111011695.txt index b4d9a7024c3..1bc3efd9ba0 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011695.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011695.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CN(CCN1CCCCOC2=CC3=C(C=C2)C=CC(=O)N3)C4=C(C(=CC=C4)Cl)Cl CH$IUPAC: InChI=1S/C23H25Cl2N3O2/c24-19-4-3-5-21(23(19)25)28-13-11-27(12-14-28)10-1-2-15-30-18-8-6-17-7-9-22(29)26-20(17)16-18/h3-9,16H,1-2,10-15H2,(H,26,29) CH$LINK: CAS 129722-25-4 CH$LINK: INCHIKEY CDONPRYEWWPREK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000189; Organic compounds; Organoheterocyclic compounds; Diazinanes; Piperazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011696.txt b/BAFG/MSBNK-BAFG-CSL23111011696.txt index b426c424b6c..2798d26d973 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011696.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011696.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CN(CCN1CCCCOC2=CC3=C(C=C2)C=CC(=O)N3)C4=C(C(=CC=C4)Cl)Cl CH$IUPAC: InChI=1S/C23H25Cl2N3O2/c24-19-4-3-5-21(23(19)25)28-13-11-27(12-14-28)10-1-2-15-30-18-8-6-17-7-9-22(29)26-20(17)16-18/h3-9,16H,1-2,10-15H2,(H,26,29) CH$LINK: CAS 129722-25-4 CH$LINK: INCHIKEY CDONPRYEWWPREK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000189; Organic compounds; Organoheterocyclic compounds; Diazinanes; Piperazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011697.txt b/BAFG/MSBNK-BAFG-CSL23111011697.txt index 31fd4fdd18d..6a9d1822815 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011697.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011697.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CN(CCN1CCCCOC2=CC3=C(C=C2)C=CC(=O)N3)C4=C(C(=CC=C4)Cl)Cl CH$IUPAC: InChI=1S/C23H25Cl2N3O2/c24-19-4-3-5-21(23(19)25)28-13-11-27(12-14-28)10-1-2-15-30-18-8-6-17-7-9-22(29)26-20(17)16-18/h3-9,16H,1-2,10-15H2,(H,26,29) CH$LINK: CAS 129722-25-4 CH$LINK: INCHIKEY CDONPRYEWWPREK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000189; Organic compounds; Organoheterocyclic compounds; Diazinanes; Piperazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011698.txt b/BAFG/MSBNK-BAFG-CSL23111011698.txt index b6c28cbf197..24239b301c2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011698.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011698.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CN(CCN1CCCCOC2=CC3=C(C=C2)C=CC(=O)N3)C4=C(C(=CC=C4)Cl)Cl CH$IUPAC: InChI=1S/C23H25Cl2N3O2/c24-19-4-3-5-21(23(19)25)28-13-11-27(12-14-28)10-1-2-15-30-18-8-6-17-7-9-22(29)26-20(17)16-18/h3-9,16H,1-2,10-15H2,(H,26,29) CH$LINK: CAS 129722-25-4 CH$LINK: INCHIKEY CDONPRYEWWPREK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000189; Organic compounds; Organoheterocyclic compounds; Diazinanes; Piperazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011699.txt b/BAFG/MSBNK-BAFG-CSL23111011699.txt index 9e8393767af..f538b7fe641 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011699.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011699.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CN(CCN1CCCCOC2=CC3=C(C=C2)C=CC(=O)N3)C4=C(C(=CC=C4)Cl)Cl CH$IUPAC: InChI=1S/C23H25Cl2N3O2/c24-19-4-3-5-21(23(19)25)28-13-11-27(12-14-28)10-1-2-15-30-18-8-6-17-7-9-22(29)26-20(17)16-18/h3-9,16H,1-2,10-15H2,(H,26,29) CH$LINK: CAS 129722-25-4 CH$LINK: INCHIKEY CDONPRYEWWPREK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000189; Organic compounds; Organoheterocyclic compounds; Diazinanes; Piperazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011700.txt b/BAFG/MSBNK-BAFG-CSL23111011700.txt index 1964443c7ad..3f90b9e8e27 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011700.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011700.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)C3C(O3)C4=CC=CC=C4N2C(=O)N CH$IUPAC: InChI=1S/C15H12N2O2/c16-15(18)17-11-7-3-1-5-9(11)13-14(19-13)10-6-2-4-8-12(10)17/h1-8,13-14H,(H2,16,18) CH$LINK: CAS 36507-30-9 CH$LINK: INCHIKEY ZRWWEEVEIOGMMT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000320; Organic compounds; Organoheterocyclic compounds; Benzazepines; Dibenzazepines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011701.txt b/BAFG/MSBNK-BAFG-CSL23111011701.txt index d1607c7df07..d17416868c7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011701.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011701.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)C3C(O3)C4=CC=CC=C4N2C(=O)N CH$IUPAC: InChI=1S/C15H12N2O2/c16-15(18)17-11-7-3-1-5-9(11)13-14(19-13)10-6-2-4-8-12(10)17/h1-8,13-14H,(H2,16,18) CH$LINK: CAS 36507-30-9 CH$LINK: INCHIKEY ZRWWEEVEIOGMMT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000320; Organic compounds; Organoheterocyclic compounds; Benzazepines; Dibenzazepines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011702.txt b/BAFG/MSBNK-BAFG-CSL23111011702.txt index cf6a60ea212..a426c8d8068 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011702.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011702.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)C3C(O3)C4=CC=CC=C4N2C(=O)N CH$IUPAC: InChI=1S/C15H12N2O2/c16-15(18)17-11-7-3-1-5-9(11)13-14(19-13)10-6-2-4-8-12(10)17/h1-8,13-14H,(H2,16,18) CH$LINK: CAS 36507-30-9 CH$LINK: INCHIKEY ZRWWEEVEIOGMMT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000320; Organic compounds; Organoheterocyclic compounds; Benzazepines; Dibenzazepines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011703.txt b/BAFG/MSBNK-BAFG-CSL23111011703.txt index 4e127dcae65..7a1387abd17 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011703.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011703.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)C3C(O3)C4=CC=CC=C4N2C(=O)N CH$IUPAC: InChI=1S/C15H12N2O2/c16-15(18)17-11-7-3-1-5-9(11)13-14(19-13)10-6-2-4-8-12(10)17/h1-8,13-14H,(H2,16,18) CH$LINK: CAS 36507-30-9 CH$LINK: INCHIKEY ZRWWEEVEIOGMMT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000320; Organic compounds; Organoheterocyclic compounds; Benzazepines; Dibenzazepines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011704.txt b/BAFG/MSBNK-BAFG-CSL23111011704.txt index 3765f1c39f2..f750059e44b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011704.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011704.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)C3C(O3)C4=CC=CC=C4N2C(=O)N CH$IUPAC: InChI=1S/C15H12N2O2/c16-15(18)17-11-7-3-1-5-9(11)13-14(19-13)10-6-2-4-8-12(10)17/h1-8,13-14H,(H2,16,18) CH$LINK: CAS 36507-30-9 CH$LINK: INCHIKEY ZRWWEEVEIOGMMT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000320; Organic compounds; Organoheterocyclic compounds; Benzazepines; Dibenzazepines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011705.txt b/BAFG/MSBNK-BAFG-CSL23111011705.txt index 492c81f226a..ea2a02c9fde 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011705.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011705.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)C3C(O3)C4=CC=CC=C4N2C(=O)N CH$IUPAC: InChI=1S/C15H12N2O2/c16-15(18)17-11-7-3-1-5-9(11)13-14(19-13)10-6-2-4-8-12(10)17/h1-8,13-14H,(H2,16,18) CH$LINK: CAS 36507-30-9 CH$LINK: INCHIKEY ZRWWEEVEIOGMMT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000320; Organic compounds; Organoheterocyclic compounds; Benzazepines; Dibenzazepines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011706.txt b/BAFG/MSBNK-BAFG-CSL23111011706.txt index d1819edec7b..9a9d25f5671 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011706.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011706.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)C3C(O3)C4=CC=CC=C4N2C(=O)N CH$IUPAC: InChI=1S/C15H12N2O2/c16-15(18)17-11-7-3-1-5-9(11)13-14(19-13)10-6-2-4-8-12(10)17/h1-8,13-14H,(H2,16,18) CH$LINK: CAS 36507-30-9 CH$LINK: INCHIKEY ZRWWEEVEIOGMMT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000320; Organic compounds; Organoheterocyclic compounds; Benzazepines; Dibenzazepines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011707.txt b/BAFG/MSBNK-BAFG-CSL23111011707.txt index 6dbb98190a2..f44732f4a18 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011707.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011707.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)C3C(O3)C4=CC=CC=C4N2C(=O)N CH$IUPAC: InChI=1S/C15H12N2O2/c16-15(18)17-11-7-3-1-5-9(11)13-14(19-13)10-6-2-4-8-12(10)17/h1-8,13-14H,(H2,16,18) CH$LINK: CAS 36507-30-9 CH$LINK: INCHIKEY ZRWWEEVEIOGMMT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000320; Organic compounds; Organoheterocyclic compounds; Benzazepines; Dibenzazepines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011708.txt b/BAFG/MSBNK-BAFG-CSL23111011708.txt index 0bf2ea0158e..6d8c7b54e7e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011708.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011708.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)C3C(O3)C4=CC=CC=C4N2C(=O)N CH$IUPAC: InChI=1S/C15H12N2O2/c16-15(18)17-11-7-3-1-5-9(11)13-14(19-13)10-6-2-4-8-12(10)17/h1-8,13-14H,(H2,16,18) CH$LINK: CAS 36507-30-9 CH$LINK: INCHIKEY ZRWWEEVEIOGMMT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000320; Organic compounds; Organoheterocyclic compounds; Benzazepines; Dibenzazepines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011709.txt b/BAFG/MSBNK-BAFG-CSL23111011709.txt index fcd3e9c2ef2..12c88bb89e8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011709.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011709.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)C3C(O3)C4=CC=CC=C4N2C(=O)N CH$IUPAC: InChI=1S/C15H12N2O2/c16-15(18)17-11-7-3-1-5-9(11)13-14(19-13)10-6-2-4-8-12(10)17/h1-8,13-14H,(H2,16,18) CH$LINK: CAS 36507-30-9 CH$LINK: INCHIKEY ZRWWEEVEIOGMMT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000320; Organic compounds; Organoheterocyclic compounds; Benzazepines; Dibenzazepines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011710.txt b/BAFG/MSBNK-BAFG-CSL23111011710.txt index 2669f210ed0..c4b1bae5dab 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011710.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011710.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)C3C(O3)C4=CC=CC=C4N2C(=O)N CH$IUPAC: InChI=1S/C15H12N2O2/c16-15(18)17-11-7-3-1-5-9(11)13-14(19-13)10-6-2-4-8-12(10)17/h1-8,13-14H,(H2,16,18) CH$LINK: CAS 36507-30-9 CH$LINK: INCHIKEY ZRWWEEVEIOGMMT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000320; Organic compounds; Organoheterocyclic compounds; Benzazepines; Dibenzazepines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011711.txt b/BAFG/MSBNK-BAFG-CSL23111011711.txt index d318e4e110e..63f16f25d35 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011711.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011711.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)C3C(O3)C4=CC=CC=C4N2C(=O)N CH$IUPAC: InChI=1S/C15H12N2O2/c16-15(18)17-11-7-3-1-5-9(11)13-14(19-13)10-6-2-4-8-12(10)17/h1-8,13-14H,(H2,16,18) CH$LINK: CAS 36507-30-9 CH$LINK: INCHIKEY ZRWWEEVEIOGMMT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000320; Organic compounds; Organoheterocyclic compounds; Benzazepines; Dibenzazepines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011712.txt b/BAFG/MSBNK-BAFG-CSL23111011712.txt index 432e70f7b55..8235712800b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011712.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011712.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)C3C(O3)C4=CC=CC=C4N2C(=O)N CH$IUPAC: InChI=1S/C15H12N2O2/c16-15(18)17-11-7-3-1-5-9(11)13-14(19-13)10-6-2-4-8-12(10)17/h1-8,13-14H,(H2,16,18) CH$LINK: CAS 36507-30-9 CH$LINK: INCHIKEY ZRWWEEVEIOGMMT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000320; Organic compounds; Organoheterocyclic compounds; Benzazepines; Dibenzazepines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011713.txt b/BAFG/MSBNK-BAFG-CSL23111011713.txt index 65b341635b7..dfd2340582c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011713.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011713.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)C3C(O3)C4=CC=CC=C4N2C(=O)N CH$IUPAC: InChI=1S/C15H12N2O2/c16-15(18)17-11-7-3-1-5-9(11)13-14(19-13)10-6-2-4-8-12(10)17/h1-8,13-14H,(H2,16,18) CH$LINK: CAS 36507-30-9 CH$LINK: INCHIKEY ZRWWEEVEIOGMMT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000320; Organic compounds; Organoheterocyclic compounds; Benzazepines; Dibenzazepines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011714.txt b/BAFG/MSBNK-BAFG-CSL23111011714.txt index 165f9ab23a8..71fd52d8923 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011714.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011714.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)C3C(O3)C4=CC=CC=C4N2C(=O)N CH$IUPAC: InChI=1S/C15H12N2O2/c16-15(18)17-11-7-3-1-5-9(11)13-14(19-13)10-6-2-4-8-12(10)17/h1-8,13-14H,(H2,16,18) CH$LINK: CAS 36507-30-9 CH$LINK: INCHIKEY ZRWWEEVEIOGMMT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000320; Organic compounds; Organoheterocyclic compounds; Benzazepines; Dibenzazepines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011715.txt b/BAFG/MSBNK-BAFG-CSL23111011715.txt index 292f3e45154..c6d7d39b996 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011715.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011715.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)C3C(O3)C4=CC=CC=C4N2C(=O)N CH$IUPAC: InChI=1S/C15H12N2O2/c16-15(18)17-11-7-3-1-5-9(11)13-14(19-13)10-6-2-4-8-12(10)17/h1-8,13-14H,(H2,16,18) CH$LINK: CAS 36507-30-9 CH$LINK: INCHIKEY ZRWWEEVEIOGMMT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000320; Organic compounds; Organoheterocyclic compounds; Benzazepines; Dibenzazepines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011716.txt b/BAFG/MSBNK-BAFG-CSL23111011716.txt index f13bd584860..3a5e33fc10e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011716.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011716.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CCC(CC1)N2C(=O)C3=C(CCC3)NC2=O CH$IUPAC: InChI=1S/C13H18N2O2/c16-12-10-7-4-8-11(10)14-13(17)15(12)9-5-2-1-3-6-9/h9H,1-8H2,(H,14,17) CH$LINK: CAS 2164-08-1 CH$LINK: INCHIKEY ZTMKADLOSYKWCA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000075; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrimidines and pyrimidine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011717.txt b/BAFG/MSBNK-BAFG-CSL23111011717.txt index 71725f469fd..ee76b691228 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011717.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011717.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CCC(CC1)N2C(=O)C3=C(CCC3)NC2=O CH$IUPAC: InChI=1S/C13H18N2O2/c16-12-10-7-4-8-11(10)14-13(17)15(12)9-5-2-1-3-6-9/h9H,1-8H2,(H,14,17) CH$LINK: CAS 2164-08-1 CH$LINK: INCHIKEY ZTMKADLOSYKWCA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000075; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrimidines and pyrimidine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011718.txt b/BAFG/MSBNK-BAFG-CSL23111011718.txt index 8fbfc304387..e27a2ce5173 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011718.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011718.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CCC(CC1)N2C(=O)C3=C(CCC3)NC2=O CH$IUPAC: InChI=1S/C13H18N2O2/c16-12-10-7-4-8-11(10)14-13(17)15(12)9-5-2-1-3-6-9/h9H,1-8H2,(H,14,17) CH$LINK: CAS 2164-08-1 CH$LINK: INCHIKEY ZTMKADLOSYKWCA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000075; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrimidines and pyrimidine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011719.txt b/BAFG/MSBNK-BAFG-CSL23111011719.txt index 817d21d7927..afc3e7b41c9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011719.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011719.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CCC(CC1)N2C(=O)C3=C(CCC3)NC2=O CH$IUPAC: InChI=1S/C13H18N2O2/c16-12-10-7-4-8-11(10)14-13(17)15(12)9-5-2-1-3-6-9/h9H,1-8H2,(H,14,17) CH$LINK: CAS 2164-08-1 CH$LINK: INCHIKEY ZTMKADLOSYKWCA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000075; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrimidines and pyrimidine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011720.txt b/BAFG/MSBNK-BAFG-CSL23111011720.txt index 7f35b758a0e..d27a01e9546 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011720.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011720.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CCC(CC1)N2C(=O)C3=C(CCC3)NC2=O CH$IUPAC: InChI=1S/C13H18N2O2/c16-12-10-7-4-8-11(10)14-13(17)15(12)9-5-2-1-3-6-9/h9H,1-8H2,(H,14,17) CH$LINK: CAS 2164-08-1 CH$LINK: INCHIKEY ZTMKADLOSYKWCA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000075; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrimidines and pyrimidine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011721.txt b/BAFG/MSBNK-BAFG-CSL23111011721.txt index 80a77d01ff8..a7fa22a9b2b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011721.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011721.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CCC(CC1)N2C(=O)C3=C(CCC3)NC2=O CH$IUPAC: InChI=1S/C13H18N2O2/c16-12-10-7-4-8-11(10)14-13(17)15(12)9-5-2-1-3-6-9/h9H,1-8H2,(H,14,17) CH$LINK: CAS 2164-08-1 CH$LINK: INCHIKEY ZTMKADLOSYKWCA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000075; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrimidines and pyrimidine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011722.txt b/BAFG/MSBNK-BAFG-CSL23111011722.txt index 075093cb521..74666c71db4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011722.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011722.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C(C1=CC=C(C(C)(C(O)=O)C)C=C1)CCCN(CCC2)CC2C(C3=CC=CC=C3)(O)C4=CC=CC CH$IUPAC: InChI=1S/C32H37NO4/c1-31(2,30(35)36)25-19-17-24(18-20-25)29(34)16-10-22-33-21-9-15-28(23-33)32(37,26-11-5-3-6-12-26)27-13-7-4-8-14-27/h3-8,11-14,17-20,28,37H,9-10,15-16,21-23H2,1-2H3,(H,35,36) CH$LINK: CAS 76811-98-8 CH$LINK: INCHIKEY OQXVWJQUBIBIHZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011723.txt b/BAFG/MSBNK-BAFG-CSL23111011723.txt index b0ad2a1a270..d1b13dbe5c6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011723.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011723.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C(C1=CC=C(C(C)(C(O)=O)C)C=C1)CCCN(CCC2)CC2C(C3=CC=CC=C3)(O)C4=CC=CC CH$IUPAC: InChI=1S/C32H37NO4/c1-31(2,30(35)36)25-19-17-24(18-20-25)29(34)16-10-22-33-21-9-15-28(23-33)32(37,26-11-5-3-6-12-26)27-13-7-4-8-14-27/h3-8,11-14,17-20,28,37H,9-10,15-16,21-23H2,1-2H3,(H,35,36) CH$LINK: CAS 76811-98-8 CH$LINK: INCHIKEY OQXVWJQUBIBIHZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011724.txt b/BAFG/MSBNK-BAFG-CSL23111011724.txt index c8acf44da57..aec926b6526 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011724.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011724.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C(C1=CC=C(C(C)(C(O)=O)C)C=C1)CCCN(CCC2)CC2C(C3=CC=CC=C3)(O)C4=CC=CC CH$IUPAC: InChI=1S/C32H37NO4/c1-31(2,30(35)36)25-19-17-24(18-20-25)29(34)16-10-22-33-21-9-15-28(23-33)32(37,26-11-5-3-6-12-26)27-13-7-4-8-14-27/h3-8,11-14,17-20,28,37H,9-10,15-16,21-23H2,1-2H3,(H,35,36) CH$LINK: CAS 76811-98-8 CH$LINK: INCHIKEY OQXVWJQUBIBIHZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011725.txt b/BAFG/MSBNK-BAFG-CSL23111011725.txt index 4fff4b1d486..738efb8a326 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011725.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011725.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C(C1=CC=C(C(C)(C(O)=O)C)C=C1)CCCN(CCC2)CC2C(C3=CC=CC=C3)(O)C4=CC=CC CH$IUPAC: InChI=1S/C32H37NO4/c1-31(2,30(35)36)25-19-17-24(18-20-25)29(34)16-10-22-33-21-9-15-28(23-33)32(37,26-11-5-3-6-12-26)27-13-7-4-8-14-27/h3-8,11-14,17-20,28,37H,9-10,15-16,21-23H2,1-2H3,(H,35,36) CH$LINK: CAS 76811-98-8 CH$LINK: INCHIKEY OQXVWJQUBIBIHZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011726.txt b/BAFG/MSBNK-BAFG-CSL23111011726.txt index 8d7b6ea2608..589ed49d622 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011726.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011726.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C(C1=CC=C(C(C)(C(O)=O)C)C=C1)CCCN(CCC2)CC2C(C3=CC=CC=C3)(O)C4=CC=CC CH$IUPAC: InChI=1S/C32H37NO4/c1-31(2,30(35)36)25-19-17-24(18-20-25)29(34)16-10-22-33-21-9-15-28(23-33)32(37,26-11-5-3-6-12-26)27-13-7-4-8-14-27/h3-8,11-14,17-20,28,37H,9-10,15-16,21-23H2,1-2H3,(H,35,36) CH$LINK: CAS 76811-98-8 CH$LINK: INCHIKEY OQXVWJQUBIBIHZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011727.txt b/BAFG/MSBNK-BAFG-CSL23111011727.txt index b63ee0b6558..d2918d8cbf0 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011727.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011727.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C(C1=CC=C(C(C)(C(O)=O)C)C=C1)CCCN(CCC2)CC2C(C3=CC=CC=C3)(O)C4=CC=CC CH$IUPAC: InChI=1S/C32H37NO4/c1-31(2,30(35)36)25-19-17-24(18-20-25)29(34)16-10-22-33-21-9-15-28(23-33)32(37,26-11-5-3-6-12-26)27-13-7-4-8-14-27/h3-8,11-14,17-20,28,37H,9-10,15-16,21-23H2,1-2H3,(H,35,36) CH$LINK: CAS 76811-98-8 CH$LINK: INCHIKEY OQXVWJQUBIBIHZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011728.txt b/BAFG/MSBNK-BAFG-CSL23111011728.txt index ec816c38779..02b09b21bc2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011728.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011728.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C(C1=CC=C(C(C)(C(O)=O)C)C=C1)CCCN(CCC2)CC2C(C3=CC=CC=C3)(O)C4=CC=CC CH$IUPAC: InChI=1S/C32H37NO4/c1-31(2,30(35)36)25-19-17-24(18-20-25)29(34)16-10-22-33-21-9-15-28(23-33)32(37,26-11-5-3-6-12-26)27-13-7-4-8-14-27/h3-8,11-14,17-20,28,37H,9-10,15-16,21-23H2,1-2H3,(H,35,36) CH$LINK: CAS 76811-98-8 CH$LINK: INCHIKEY OQXVWJQUBIBIHZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011729.txt b/BAFG/MSBNK-BAFG-CSL23111011729.txt index 8543b510d2c..b08cb24c4e5 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011729.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011729.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C(C1=CC=C(C(C)(C(O)=O)C)C=C1)CCCN(CCC2)CC2C(C3=CC=CC=C3)(O)C4=CC=CC CH$IUPAC: InChI=1S/C32H37NO4/c1-31(2,30(35)36)25-19-17-24(18-20-25)29(34)16-10-22-33-21-9-15-28(23-33)32(37,26-11-5-3-6-12-26)27-13-7-4-8-14-27/h3-8,11-14,17-20,28,37H,9-10,15-16,21-23H2,1-2H3,(H,35,36) CH$LINK: CAS 76811-98-8 CH$LINK: INCHIKEY OQXVWJQUBIBIHZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011730.txt b/BAFG/MSBNK-BAFG-CSL23111011730.txt index 12a8cf6ab42..7fdef301218 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011730.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011730.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C(C1=CC=C(C(C)(C(O)=O)C)C=C1)CCCN(CCC2)CC2C(C3=CC=CC=C3)(O)C4=CC=CC CH$IUPAC: InChI=1S/C32H37NO4/c1-31(2,30(35)36)25-19-17-24(18-20-25)29(34)16-10-22-33-21-9-15-28(23-33)32(37,26-11-5-3-6-12-26)27-13-7-4-8-14-27/h3-8,11-14,17-20,28,37H,9-10,15-16,21-23H2,1-2H3,(H,35,36) CH$LINK: CAS 76811-98-8 CH$LINK: INCHIKEY OQXVWJQUBIBIHZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011731.txt b/BAFG/MSBNK-BAFG-CSL23111011731.txt index a5bbb806615..f1e602306b6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011731.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011731.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C(C1=CC=C(C(C)(C(O)=O)C)C=C1)CCCN(CCC2)CC2C(C3=CC=CC=C3)(O)C4=CC=CC CH$IUPAC: InChI=1S/C32H37NO4/c1-31(2,30(35)36)25-19-17-24(18-20-25)29(34)16-10-22-33-21-9-15-28(23-33)32(37,26-11-5-3-6-12-26)27-13-7-4-8-14-27/h3-8,11-14,17-20,28,37H,9-10,15-16,21-23H2,1-2H3,(H,35,36) CH$LINK: CAS 76811-98-8 CH$LINK: INCHIKEY OQXVWJQUBIBIHZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011732.txt b/BAFG/MSBNK-BAFG-CSL23111011732.txt index 16a2530a9dc..7ebf4fecab8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011732.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011732.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C(C1=CC=C(C(C)(C(O)=O)C)C=C1)CCCN(CCC2)CC2C(C3=CC=CC=C3)(O)C4=CC=CC CH$IUPAC: InChI=1S/C32H37NO4/c1-31(2,30(35)36)25-19-17-24(18-20-25)29(34)16-10-22-33-21-9-15-28(23-33)32(37,26-11-5-3-6-12-26)27-13-7-4-8-14-27/h3-8,11-14,17-20,28,37H,9-10,15-16,21-23H2,1-2H3,(H,35,36) CH$LINK: CAS 76811-98-8 CH$LINK: INCHIKEY OQXVWJQUBIBIHZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011733.txt b/BAFG/MSBNK-BAFG-CSL23111011733.txt index 9f83a78979a..c3cb757c8e9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011733.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011733.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C(C1=CC=C(C(C)(C(O)=O)C)C=C1)CCCN(CCC2)CC2C(C3=CC=CC=C3)(O)C4=CC=CC CH$IUPAC: InChI=1S/C32H37NO4/c1-31(2,30(35)36)25-19-17-24(18-20-25)29(34)16-10-22-33-21-9-15-28(23-33)32(37,26-11-5-3-6-12-26)27-13-7-4-8-14-27/h3-8,11-14,17-20,28,37H,9-10,15-16,21-23H2,1-2H3,(H,35,36) CH$LINK: CAS 76811-98-8 CH$LINK: INCHIKEY OQXVWJQUBIBIHZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011734.txt b/BAFG/MSBNK-BAFG-CSL23111011734.txt index 3c7869a3cad..2cfb57020e2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011734.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011734.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C(C1=CC=C(C(C)(C(O)=O)C)C=C1)CCCN(CCC2)CC2C(C3=CC=CC=C3)(O)C4=CC=CC CH$IUPAC: InChI=1S/C32H37NO4/c1-31(2,30(35)36)25-19-17-24(18-20-25)29(34)16-10-22-33-21-9-15-28(23-33)32(37,26-11-5-3-6-12-26)27-13-7-4-8-14-27/h3-8,11-14,17-20,28,37H,9-10,15-16,21-23H2,1-2H3,(H,35,36) CH$LINK: CAS 76811-98-8 CH$LINK: INCHIKEY OQXVWJQUBIBIHZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011735.txt b/BAFG/MSBNK-BAFG-CSL23111011735.txt index 54de03bc3c8..ee2e1f75298 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011735.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011735.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C(C1=CC=C(C(C)(C(O)=O)C)C=C1)CCCN(CCC2)CC2C(C3=CC=CC=C3)(O)C4=CC=CC CH$IUPAC: InChI=1S/C32H37NO4/c1-31(2,30(35)36)25-19-17-24(18-20-25)29(34)16-10-22-33-21-9-15-28(23-33)32(37,26-11-5-3-6-12-26)27-13-7-4-8-14-27/h3-8,11-14,17-20,28,37H,9-10,15-16,21-23H2,1-2H3,(H,35,36) CH$LINK: CAS 76811-98-8 CH$LINK: INCHIKEY OQXVWJQUBIBIHZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011736.txt b/BAFG/MSBNK-BAFG-CSL23111011736.txt index e0c09039bca..17b0c38a856 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011736.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011736.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C(C1=CC=C(C(C)(C(O)=O)C)C=C1)CCCN(CCC2)CC2C(C3=CC=CC=C3)(O)C4=CC=CC CH$IUPAC: InChI=1S/C32H37NO4/c1-31(2,30(35)36)25-19-17-24(18-20-25)29(34)16-10-22-33-21-9-15-28(23-33)32(37,26-11-5-3-6-12-26)27-13-7-4-8-14-27/h3-8,11-14,17-20,28,37H,9-10,15-16,21-23H2,1-2H3,(H,35,36) CH$LINK: CAS 76811-98-8 CH$LINK: INCHIKEY OQXVWJQUBIBIHZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011737.txt b/BAFG/MSBNK-BAFG-CSL23111011737.txt index 5b80ee8fcf8..4a1cbf72a48 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011737.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011737.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C(C1=CC=C(C(C)(C(O)=O)C)C=C1)CCCN(CCC2)CC2C(C3=CC=CC=C3)(O)C4=CC=CC CH$IUPAC: InChI=1S/C32H37NO4/c1-31(2,30(35)36)25-19-17-24(18-20-25)29(34)16-10-22-33-21-9-15-28(23-33)32(37,26-11-5-3-6-12-26)27-13-7-4-8-14-27/h3-8,11-14,17-20,28,37H,9-10,15-16,21-23H2,1-2H3,(H,35,36) CH$LINK: CAS 76811-98-8 CH$LINK: INCHIKEY OQXVWJQUBIBIHZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011738.txt b/BAFG/MSBNK-BAFG-CSL23111011738.txt index c2e526ea33c..58849215d41 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011738.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011738.txt @@ -14,6 +14,7 @@ CH$SMILES: FC1=C(F)C=C(CC(CC(N2CCN3C(C2)=NN=C3C(F)(F)F)=O)=O)C(F)=C1 CH$IUPAC: InChI=1S/C16H12F6N4O2/c17-10-6-12(19)11(18)4-8(10)3-9(27)5-14(28)25-1-2-26-13(7-25)23-24-15(26)16(20,21)22/h4,6H,1-3,5,7H2 CH$LINK: CAS 764667-65-4 CH$LINK: INCHIKEY QAEDTLFWHIEVPK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000313; Organic compounds; Organoheterocyclic compounds; Triazolopyrazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011739.txt b/BAFG/MSBNK-BAFG-CSL23111011739.txt index b86c34a800f..3a18e177e56 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011739.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011739.txt @@ -14,6 +14,7 @@ CH$SMILES: FC1=C(F)C=C(CC(CC(N2CCN3C(C2)=NN=C3C(F)(F)F)=O)=O)C(F)=C1 CH$IUPAC: InChI=1S/C16H12F6N4O2/c17-10-6-12(19)11(18)4-8(10)3-9(27)5-14(28)25-1-2-26-13(7-25)23-24-15(26)16(20,21)22/h4,6H,1-3,5,7H2 CH$LINK: CAS 764667-65-4 CH$LINK: INCHIKEY QAEDTLFWHIEVPK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000313; Organic compounds; Organoheterocyclic compounds; Triazolopyrazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011740.txt b/BAFG/MSBNK-BAFG-CSL23111011740.txt index 93c725e8d54..e6b20451500 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011740.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011740.txt @@ -14,6 +14,7 @@ CH$SMILES: FC1=C(F)C=C(CC(CC(N2CCN3C(C2)=NN=C3C(F)(F)F)=O)=O)C(F)=C1 CH$IUPAC: InChI=1S/C16H12F6N4O2/c17-10-6-12(19)11(18)4-8(10)3-9(27)5-14(28)25-1-2-26-13(7-25)23-24-15(26)16(20,21)22/h4,6H,1-3,5,7H2 CH$LINK: CAS 764667-65-4 CH$LINK: INCHIKEY QAEDTLFWHIEVPK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000313; Organic compounds; Organoheterocyclic compounds; Triazolopyrazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011741.txt b/BAFG/MSBNK-BAFG-CSL23111011741.txt index cccf1c9819a..f904e551226 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011741.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011741.txt @@ -14,6 +14,7 @@ CH$SMILES: FC1=C(F)C=C(CC(CC(N2CCN3C(C2)=NN=C3C(F)(F)F)=O)=O)C(F)=C1 CH$IUPAC: InChI=1S/C16H12F6N4O2/c17-10-6-12(19)11(18)4-8(10)3-9(27)5-14(28)25-1-2-26-13(7-25)23-24-15(26)16(20,21)22/h4,6H,1-3,5,7H2 CH$LINK: CAS 764667-65-4 CH$LINK: INCHIKEY QAEDTLFWHIEVPK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000313; Organic compounds; Organoheterocyclic compounds; Triazolopyrazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011742.txt b/BAFG/MSBNK-BAFG-CSL23111011742.txt index 86591b29c1e..b313d8c0684 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011742.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011742.txt @@ -14,6 +14,7 @@ CH$SMILES: FC1=C(F)C=C(CC(CC(N2CCN3C(C2)=NN=C3C(F)(F)F)=O)=O)C(F)=C1 CH$IUPAC: InChI=1S/C16H12F6N4O2/c17-10-6-12(19)11(18)4-8(10)3-9(27)5-14(28)25-1-2-26-13(7-25)23-24-15(26)16(20,21)22/h4,6H,1-3,5,7H2 CH$LINK: CAS 764667-65-4 CH$LINK: INCHIKEY QAEDTLFWHIEVPK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000313; Organic compounds; Organoheterocyclic compounds; Triazolopyrazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011743.txt b/BAFG/MSBNK-BAFG-CSL23111011743.txt index 12428050c8d..b583218f557 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011743.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011743.txt @@ -14,6 +14,7 @@ CH$SMILES: FC1=C(F)C=C(CC(CC(N2CCN3C(C2)=NN=C3C(F)(F)F)=O)=O)C(F)=C1 CH$IUPAC: InChI=1S/C16H12F6N4O2/c17-10-6-12(19)11(18)4-8(10)3-9(27)5-14(28)25-1-2-26-13(7-25)23-24-15(26)16(20,21)22/h4,6H,1-3,5,7H2 CH$LINK: CAS 764667-65-4 CH$LINK: INCHIKEY QAEDTLFWHIEVPK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000313; Organic compounds; Organoheterocyclic compounds; Triazolopyrazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011744.txt b/BAFG/MSBNK-BAFG-CSL23111011744.txt index e7975c14d1e..b4ca76a40b3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011744.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011744.txt @@ -14,6 +14,7 @@ CH$SMILES: FC1=C(F)C=C(CC(CC(N2CCN3C(C2)=NN=C3C(F)(F)F)=O)=O)C(F)=C1 CH$IUPAC: InChI=1S/C16H12F6N4O2/c17-10-6-12(19)11(18)4-8(10)3-9(27)5-14(28)25-1-2-26-13(7-25)23-24-15(26)16(20,21)22/h4,6H,1-3,5,7H2 CH$LINK: CAS 764667-65-4 CH$LINK: INCHIKEY QAEDTLFWHIEVPK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000313; Organic compounds; Organoheterocyclic compounds; Triazolopyrazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011745.txt b/BAFG/MSBNK-BAFG-CSL23111011745.txt index ae6d108a377..1101e8bcd6c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011745.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011745.txt @@ -14,6 +14,7 @@ CH$SMILES: FC1=C(F)C=C(CC(CC(N2CCN3C(C2)=NN=C3C(F)(F)F)=O)=O)C(F)=C1 CH$IUPAC: InChI=1S/C16H12F6N4O2/c17-10-6-12(19)11(18)4-8(10)3-9(27)5-14(28)25-1-2-26-13(7-25)23-24-15(26)16(20,21)22/h4,6H,1-3,5,7H2 CH$LINK: CAS 764667-65-4 CH$LINK: INCHIKEY QAEDTLFWHIEVPK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000313; Organic compounds; Organoheterocyclic compounds; Triazolopyrazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011746.txt b/BAFG/MSBNK-BAFG-CSL23111011746.txt index f32fe4cd976..4c7b80e51a6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011746.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011746.txt @@ -14,6 +14,7 @@ CH$SMILES: FC1=C(F)C=C(CC(CC(N2CCN3C(C2)=NN=C3C(F)(F)F)=O)=O)C(F)=C1 CH$IUPAC: InChI=1S/C16H12F6N4O2/c17-10-6-12(19)11(18)4-8(10)3-9(27)5-14(28)25-1-2-26-13(7-25)23-24-15(26)16(20,21)22/h4,6H,1-3,5,7H2 CH$LINK: CAS 764667-65-4 CH$LINK: INCHIKEY QAEDTLFWHIEVPK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000313; Organic compounds; Organoheterocyclic compounds; Triazolopyrazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011747.txt b/BAFG/MSBNK-BAFG-CSL23111011747.txt index c815ae76e5c..e212b54673e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011747.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011747.txt @@ -14,6 +14,7 @@ CH$SMILES: FC1=C(F)C=C(CC(CC(N2CCN3C(C2)=NN=C3C(F)(F)F)=O)=O)C(F)=C1 CH$IUPAC: InChI=1S/C16H12F6N4O2/c17-10-6-12(19)11(18)4-8(10)3-9(27)5-14(28)25-1-2-26-13(7-25)23-24-15(26)16(20,21)22/h4,6H,1-3,5,7H2 CH$LINK: CAS 764667-65-4 CH$LINK: INCHIKEY QAEDTLFWHIEVPK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000313; Organic compounds; Organoheterocyclic compounds; Triazolopyrazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011748.txt b/BAFG/MSBNK-BAFG-CSL23111011748.txt index 10ffa022ac0..b7a283f3c4a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011748.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011748.txt @@ -14,6 +14,7 @@ CH$SMILES: FC1=C(F)C=C(CC(CC(N2CCN3C(C2)=NN=C3C(F)(F)F)=O)=O)C(F)=C1 CH$IUPAC: InChI=1S/C16H12F6N4O2/c17-10-6-12(19)11(18)4-8(10)3-9(27)5-14(28)25-1-2-26-13(7-25)23-24-15(26)16(20,21)22/h4,6H,1-3,5,7H2 CH$LINK: CAS 764667-65-4 CH$LINK: INCHIKEY QAEDTLFWHIEVPK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000313; Organic compounds; Organoheterocyclic compounds; Triazolopyrazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011749.txt b/BAFG/MSBNK-BAFG-CSL23111011749.txt index 562cde9f0df..d0d50bfa397 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011749.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011749.txt @@ -14,6 +14,7 @@ CH$SMILES: FC1=C(F)C=C(CC(CC(N2CCN3C(C2)=NN=C3C(F)(F)F)=O)=O)C(F)=C1 CH$IUPAC: InChI=1S/C16H12F6N4O2/c17-10-6-12(19)11(18)4-8(10)3-9(27)5-14(28)25-1-2-26-13(7-25)23-24-15(26)16(20,21)22/h4,6H,1-3,5,7H2 CH$LINK: CAS 764667-65-4 CH$LINK: INCHIKEY QAEDTLFWHIEVPK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000313; Organic compounds; Organoheterocyclic compounds; Triazolopyrazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011750.txt b/BAFG/MSBNK-BAFG-CSL23111011750.txt index 3b35d9f623e..fcb6960e55a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011750.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011750.txt @@ -14,6 +14,7 @@ CH$SMILES: FC1=C(F)C=C(CC(CC(N2CCN3C(C2)=NN=C3C(F)(F)F)=O)=O)C(F)=C1 CH$IUPAC: InChI=1S/C16H12F6N4O2/c17-10-6-12(19)11(18)4-8(10)3-9(27)5-14(28)25-1-2-26-13(7-25)23-24-15(26)16(20,21)22/h4,6H,1-3,5,7H2 CH$LINK: CAS 764667-65-4 CH$LINK: INCHIKEY QAEDTLFWHIEVPK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000313; Organic compounds; Organoheterocyclic compounds; Triazolopyrazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011751.txt b/BAFG/MSBNK-BAFG-CSL23111011751.txt index 5c33a56ffcf..dfebf30defd 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011751.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011751.txt @@ -14,6 +14,7 @@ CH$SMILES: FC1=C(F)C=C(CC(CC(N2CCN3C(C2)=NN=C3C(F)(F)F)=O)=O)C(F)=C1 CH$IUPAC: InChI=1S/C16H12F6N4O2/c17-10-6-12(19)11(18)4-8(10)3-9(27)5-14(28)25-1-2-26-13(7-25)23-24-15(26)16(20,21)22/h4,6H,1-3,5,7H2 CH$LINK: CAS 764667-65-4 CH$LINK: INCHIKEY QAEDTLFWHIEVPK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000313; Organic compounds; Organoheterocyclic compounds; Triazolopyrazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011752.txt b/BAFG/MSBNK-BAFG-CSL23111011752.txt index 9f90838783a..4c035e10513 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011752.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011752.txt @@ -14,6 +14,7 @@ CH$SMILES: FC1=C(F)C=C(CC(CC(N2CCN3C(C2)=NN=C3C(F)(F)F)=O)=O)C(F)=C1 CH$IUPAC: InChI=1S/C16H12F6N4O2/c17-10-6-12(19)11(18)4-8(10)3-9(27)5-14(28)25-1-2-26-13(7-25)23-24-15(26)16(20,21)22/h4,6H,1-3,5,7H2 CH$LINK: CAS 764667-65-4 CH$LINK: INCHIKEY QAEDTLFWHIEVPK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000313; Organic compounds; Organoheterocyclic compounds; Triazolopyrazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011753.txt b/BAFG/MSBNK-BAFG-CSL23111011753.txt index 26152cdae59..97ebcdbcf2c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011753.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011753.txt @@ -14,6 +14,7 @@ CH$SMILES: FC1=C(F)C=C(CC(CC(N2CCN3C(C2)=NN=C3C(F)(F)F)=O)=O)C(F)=C1 CH$IUPAC: InChI=1S/C16H12F6N4O2/c17-10-6-12(19)11(18)4-8(10)3-9(27)5-14(28)25-1-2-26-13(7-25)23-24-15(26)16(20,21)22/h4,6H,1-3,5,7H2 CH$LINK: CAS 764667-65-4 CH$LINK: INCHIKEY QAEDTLFWHIEVPK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000313; Organic compounds; Organoheterocyclic compounds; Triazolopyrazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011754.txt b/BAFG/MSBNK-BAFG-CSL23111011754.txt index 0e24270cb44..de2c51b777f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011754.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011754.txt @@ -15,6 +15,7 @@ CH$SMILES: OC(C1CCNCC1)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C18H21NO/c20-18(15-7-3-1-4-8-15,16-9-5-2-6-10-16)17-11-13-19-14-12-17/h1-10,17,19-20H,11-14H2 CH$LINK: CAS 115-46-8 CH$LINK: INCHIKEY ZMISODWVFHHWNR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011755.txt b/BAFG/MSBNK-BAFG-CSL23111011755.txt index a77a5b9ea38..8d73c094017 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011755.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011755.txt @@ -15,6 +15,7 @@ CH$SMILES: OC(C1CCNCC1)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C18H21NO/c20-18(15-7-3-1-4-8-15,16-9-5-2-6-10-16)17-11-13-19-14-12-17/h1-10,17,19-20H,11-14H2 CH$LINK: CAS 115-46-8 CH$LINK: INCHIKEY ZMISODWVFHHWNR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011756.txt b/BAFG/MSBNK-BAFG-CSL23111011756.txt index 3498b4ab5bf..cc10d75d8b9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011756.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011756.txt @@ -15,6 +15,7 @@ CH$SMILES: OC(C1CCNCC1)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C18H21NO/c20-18(15-7-3-1-4-8-15,16-9-5-2-6-10-16)17-11-13-19-14-12-17/h1-10,17,19-20H,11-14H2 CH$LINK: CAS 115-46-8 CH$LINK: INCHIKEY ZMISODWVFHHWNR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011757.txt b/BAFG/MSBNK-BAFG-CSL23111011757.txt index e7290cd81d8..4bbd498894a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011757.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011757.txt @@ -15,6 +15,7 @@ CH$SMILES: OC(C1CCNCC1)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C18H21NO/c20-18(15-7-3-1-4-8-15,16-9-5-2-6-10-16)17-11-13-19-14-12-17/h1-10,17,19-20H,11-14H2 CH$LINK: CAS 115-46-8 CH$LINK: INCHIKEY ZMISODWVFHHWNR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011758.txt b/BAFG/MSBNK-BAFG-CSL23111011758.txt index 1b85cdbd759..3d6ce7984fe 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011758.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011758.txt @@ -15,6 +15,7 @@ CH$SMILES: OC(C1CCNCC1)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C18H21NO/c20-18(15-7-3-1-4-8-15,16-9-5-2-6-10-16)17-11-13-19-14-12-17/h1-10,17,19-20H,11-14H2 CH$LINK: CAS 115-46-8 CH$LINK: INCHIKEY ZMISODWVFHHWNR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011759.txt b/BAFG/MSBNK-BAFG-CSL23111011759.txt index 2cacb1f70fc..341a7880bf9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011759.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011759.txt @@ -15,6 +15,7 @@ CH$SMILES: OC(C1CCNCC1)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C18H21NO/c20-18(15-7-3-1-4-8-15,16-9-5-2-6-10-16)17-11-13-19-14-12-17/h1-10,17,19-20H,11-14H2 CH$LINK: CAS 115-46-8 CH$LINK: INCHIKEY ZMISODWVFHHWNR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011760.txt b/BAFG/MSBNK-BAFG-CSL23111011760.txt index f052cb3e25b..146c2f88018 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011760.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011760.txt @@ -15,6 +15,7 @@ CH$SMILES: OC(C1CCNCC1)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C18H21NO/c20-18(15-7-3-1-4-8-15,16-9-5-2-6-10-16)17-11-13-19-14-12-17/h1-10,17,19-20H,11-14H2 CH$LINK: CAS 115-46-8 CH$LINK: INCHIKEY ZMISODWVFHHWNR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011761.txt b/BAFG/MSBNK-BAFG-CSL23111011761.txt index d15fef35981..00d1778e904 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011761.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011761.txt @@ -15,6 +15,7 @@ CH$SMILES: OC(C1CCNCC1)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C18H21NO/c20-18(15-7-3-1-4-8-15,16-9-5-2-6-10-16)17-11-13-19-14-12-17/h1-10,17,19-20H,11-14H2 CH$LINK: CAS 115-46-8 CH$LINK: INCHIKEY ZMISODWVFHHWNR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011762.txt b/BAFG/MSBNK-BAFG-CSL23111011762.txt index 066e6f4c62b..18db179ee6f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011762.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011762.txt @@ -15,6 +15,7 @@ CH$SMILES: OC(C1CCNCC1)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C18H21NO/c20-18(15-7-3-1-4-8-15,16-9-5-2-6-10-16)17-11-13-19-14-12-17/h1-10,17,19-20H,11-14H2 CH$LINK: CAS 115-46-8 CH$LINK: INCHIKEY ZMISODWVFHHWNR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011763.txt b/BAFG/MSBNK-BAFG-CSL23111011763.txt index a388d7952c6..545224c7b9c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011763.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011763.txt @@ -15,6 +15,7 @@ CH$SMILES: OC(C1CCNCC1)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C18H21NO/c20-18(15-7-3-1-4-8-15,16-9-5-2-6-10-16)17-11-13-19-14-12-17/h1-10,17,19-20H,11-14H2 CH$LINK: CAS 115-46-8 CH$LINK: INCHIKEY ZMISODWVFHHWNR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011764.txt b/BAFG/MSBNK-BAFG-CSL23111011764.txt index a70412bc54c..59f143f7322 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011764.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011764.txt @@ -15,6 +15,7 @@ CH$SMILES: OC(C1CCNCC1)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C18H21NO/c20-18(15-7-3-1-4-8-15,16-9-5-2-6-10-16)17-11-13-19-14-12-17/h1-10,17,19-20H,11-14H2 CH$LINK: CAS 115-46-8 CH$LINK: INCHIKEY ZMISODWVFHHWNR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011765.txt b/BAFG/MSBNK-BAFG-CSL23111011765.txt index 6925a969028..f1aba3f4352 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011765.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011765.txt @@ -15,6 +15,7 @@ CH$SMILES: OC(C1CCNCC1)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C18H21NO/c20-18(15-7-3-1-4-8-15,16-9-5-2-6-10-16)17-11-13-19-14-12-17/h1-10,17,19-20H,11-14H2 CH$LINK: CAS 115-46-8 CH$LINK: INCHIKEY ZMISODWVFHHWNR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011766.txt b/BAFG/MSBNK-BAFG-CSL23111011766.txt index 050040ecefd..de258bc9173 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011766.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011766.txt @@ -15,6 +15,7 @@ CH$SMILES: OC(C1CCNCC1)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C18H21NO/c20-18(15-7-3-1-4-8-15,16-9-5-2-6-10-16)17-11-13-19-14-12-17/h1-10,17,19-20H,11-14H2 CH$LINK: CAS 115-46-8 CH$LINK: INCHIKEY ZMISODWVFHHWNR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011767.txt b/BAFG/MSBNK-BAFG-CSL23111011767.txt index 3e030e59e81..0f32b9e1b2a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011767.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011767.txt @@ -15,6 +15,7 @@ CH$SMILES: OC(C1CCNCC1)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C18H21NO/c20-18(15-7-3-1-4-8-15,16-9-5-2-6-10-16)17-11-13-19-14-12-17/h1-10,17,19-20H,11-14H2 CH$LINK: CAS 115-46-8 CH$LINK: INCHIKEY ZMISODWVFHHWNR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011768.txt b/BAFG/MSBNK-BAFG-CSL23111011768.txt index e9ba358ac00..64106bdb38c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011768.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011768.txt @@ -15,6 +15,7 @@ CH$SMILES: OC(C1CCNCC1)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C18H21NO/c20-18(15-7-3-1-4-8-15,16-9-5-2-6-10-16)17-11-13-19-14-12-17/h1-10,17,19-20H,11-14H2 CH$LINK: CAS 115-46-8 CH$LINK: INCHIKEY ZMISODWVFHHWNR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011769.txt b/BAFG/MSBNK-BAFG-CSL23111011769.txt index 41c0590724a..cd62b34e2ee 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011769.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011769.txt @@ -15,6 +15,7 @@ CH$SMILES: OC(C1CCNCC1)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C18H21NO/c20-18(15-7-3-1-4-8-15,16-9-5-2-6-10-16)17-11-13-19-14-12-17/h1-10,17,19-20H,11-14H2 CH$LINK: CAS 115-46-8 CH$LINK: INCHIKEY ZMISODWVFHHWNR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011770.txt b/BAFG/MSBNK-BAFG-CSL23111011770.txt index 5c8e19898f2..a6ece2b9446 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011770.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011770.txt @@ -15,6 +15,7 @@ CH$SMILES: CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4)O CH$IUPAC: InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3 CH$LINK: CAS 50-28-2 CH$LINK: INCHIKEY VOXZDWNPVJITMN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001466; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Estrane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011771.txt b/BAFG/MSBNK-BAFG-CSL23111011771.txt index 9194cd55a33..a59928c57f4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011771.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011771.txt @@ -15,6 +15,7 @@ CH$SMILES: CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4)O CH$IUPAC: InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3 CH$LINK: CAS 50-28-2 CH$LINK: INCHIKEY VOXZDWNPVJITMN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001466; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Estrane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011772.txt b/BAFG/MSBNK-BAFG-CSL23111011772.txt index c8195ce8e3c..8a995d1cccc 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011772.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011772.txt @@ -15,6 +15,7 @@ CH$SMILES: CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4)O CH$IUPAC: InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3 CH$LINK: CAS 50-28-2 CH$LINK: INCHIKEY VOXZDWNPVJITMN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001466; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Estrane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011773.txt b/BAFG/MSBNK-BAFG-CSL23111011773.txt index c0bcb308de8..de548f73497 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011773.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011773.txt @@ -15,6 +15,7 @@ CH$SMILES: CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4)O CH$IUPAC: InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3 CH$LINK: CAS 50-28-2 CH$LINK: INCHIKEY VOXZDWNPVJITMN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001466; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Estrane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011774.txt b/BAFG/MSBNK-BAFG-CSL23111011774.txt index 1933ba4aa5d..85baac85db2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011774.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011774.txt @@ -15,6 +15,7 @@ CH$SMILES: CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4)O CH$IUPAC: InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3 CH$LINK: CAS 50-28-2 CH$LINK: INCHIKEY VOXZDWNPVJITMN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001466; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Estrane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011775.txt b/BAFG/MSBNK-BAFG-CSL23111011775.txt index 3e64b335532..b4c08e78b97 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011775.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011775.txt @@ -15,6 +15,7 @@ CH$SMILES: CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4)O CH$IUPAC: InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3 CH$LINK: CAS 50-28-2 CH$LINK: INCHIKEY VOXZDWNPVJITMN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001466; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Estrane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011776.txt b/BAFG/MSBNK-BAFG-CSL23111011776.txt index d50a9374f8c..67d116ed214 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011776.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011776.txt @@ -15,6 +15,7 @@ CH$SMILES: CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4)O CH$IUPAC: InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3 CH$LINK: CAS 50-28-2 CH$LINK: INCHIKEY VOXZDWNPVJITMN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001466; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Estrane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011777.txt b/BAFG/MSBNK-BAFG-CSL23111011777.txt index 6fe3c7a75e1..b26118b0a3d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011777.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011777.txt @@ -15,6 +15,7 @@ CH$SMILES: CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4)O CH$IUPAC: InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3 CH$LINK: CAS 50-28-2 CH$LINK: INCHIKEY VOXZDWNPVJITMN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001466; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Estrane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011778.txt b/BAFG/MSBNK-BAFG-CSL23111011778.txt index 0a3e0b79a95..1f634ff7416 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011778.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011778.txt @@ -15,6 +15,7 @@ CH$SMILES: CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4)O CH$IUPAC: InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3 CH$LINK: CAS 50-28-2 CH$LINK: INCHIKEY VOXZDWNPVJITMN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001466; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Estrane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011779.txt b/BAFG/MSBNK-BAFG-CSL23111011779.txt index e76e0c33f48..fc26369b34c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011779.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011779.txt @@ -15,6 +15,7 @@ CH$SMILES: CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4)O CH$IUPAC: InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3 CH$LINK: CAS 50-28-2 CH$LINK: INCHIKEY VOXZDWNPVJITMN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001466; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Estrane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011780.txt b/BAFG/MSBNK-BAFG-CSL23111011780.txt index b9888d88d53..a23b51eb533 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011780.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011780.txt @@ -15,6 +15,7 @@ CH$SMILES: CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4)O CH$IUPAC: InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3 CH$LINK: CAS 50-28-2 CH$LINK: INCHIKEY VOXZDWNPVJITMN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001466; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Estrane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011781.txt b/BAFG/MSBNK-BAFG-CSL23111011781.txt index f0101800b8a..03b960af371 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011781.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011781.txt @@ -15,6 +15,7 @@ CH$SMILES: CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4)O CH$IUPAC: InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3 CH$LINK: CAS 50-28-2 CH$LINK: INCHIKEY VOXZDWNPVJITMN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001466; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Estrane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011782.txt b/BAFG/MSBNK-BAFG-CSL23111011782.txt index 2d15c0e3bf8..4af909c6078 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011782.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011782.txt @@ -15,6 +15,7 @@ CH$SMILES: CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4)O CH$IUPAC: InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3 CH$LINK: CAS 50-28-2 CH$LINK: INCHIKEY VOXZDWNPVJITMN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001466; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Estrane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011783.txt b/BAFG/MSBNK-BAFG-CSL23111011783.txt index 849e73bdae4..8ed6c587b20 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011783.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011783.txt @@ -15,6 +15,7 @@ CH$SMILES: CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4)O CH$IUPAC: InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3 CH$LINK: CAS 50-28-2 CH$LINK: INCHIKEY VOXZDWNPVJITMN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001466; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Estrane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011784.txt b/BAFG/MSBNK-BAFG-CSL23111011784.txt index d50d58159a7..d7d402e3460 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011784.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011784.txt @@ -15,6 +15,7 @@ CH$SMILES: CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4)O CH$IUPAC: InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3 CH$LINK: CAS 50-28-2 CH$LINK: INCHIKEY VOXZDWNPVJITMN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001466; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Estrane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011785.txt b/BAFG/MSBNK-BAFG-CSL23111011785.txt index 445eecca5ca..e6ae9d3969c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011785.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011785.txt @@ -15,6 +15,7 @@ CH$SMILES: CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4)O CH$IUPAC: InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3 CH$LINK: CAS 50-28-2 CH$LINK: INCHIKEY VOXZDWNPVJITMN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001466; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Estrane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011786.txt b/BAFG/MSBNK-BAFG-CSL23111011786.txt index de1fbb32ba1..6f89c658b60 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011786.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011786.txt @@ -15,6 +15,7 @@ CH$SMILES: N[C@@H](Cc1ccc(Oc2ccc(O)cc2)cc1)C(O)=O CH$IUPAC: InChI=1S/C15H15NO4/c16-14(15(18)19)9-10-1-5-12(6-2-10)20-13-7-3-11(17)4-8-13/h1-8,14,17H,9,16H2,(H,18,19)/t14-/m0/s1 CH$LINK: CAS 1596-67-4 CH$LINK: INCHIKEY KKCIOUWDFWQUBT-AWEZNQCLSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011787.txt b/BAFG/MSBNK-BAFG-CSL23111011787.txt index e7ec168ffcc..669366fe1f1 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011787.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011787.txt @@ -15,6 +15,7 @@ CH$SMILES: N[C@@H](Cc1ccc(Oc2ccc(O)cc2)cc1)C(O)=O CH$IUPAC: InChI=1S/C15H15NO4/c16-14(15(18)19)9-10-1-5-12(6-2-10)20-13-7-3-11(17)4-8-13/h1-8,14,17H,9,16H2,(H,18,19)/t14-/m0/s1 CH$LINK: CAS 1596-67-4 CH$LINK: INCHIKEY KKCIOUWDFWQUBT-AWEZNQCLSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011788.txt b/BAFG/MSBNK-BAFG-CSL23111011788.txt index fe2f7497d7a..83281be6b48 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011788.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011788.txt @@ -15,6 +15,7 @@ CH$SMILES: N[C@@H](Cc1ccc(Oc2ccc(O)cc2)cc1)C(O)=O CH$IUPAC: InChI=1S/C15H15NO4/c16-14(15(18)19)9-10-1-5-12(6-2-10)20-13-7-3-11(17)4-8-13/h1-8,14,17H,9,16H2,(H,18,19)/t14-/m0/s1 CH$LINK: CAS 1596-67-4 CH$LINK: INCHIKEY KKCIOUWDFWQUBT-AWEZNQCLSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011789.txt b/BAFG/MSBNK-BAFG-CSL23111011789.txt index 5ea70c68ff4..122d87d9fbd 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011789.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011789.txt @@ -15,6 +15,7 @@ CH$SMILES: N[C@@H](Cc1ccc(Oc2ccc(O)cc2)cc1)C(O)=O CH$IUPAC: InChI=1S/C15H15NO4/c16-14(15(18)19)9-10-1-5-12(6-2-10)20-13-7-3-11(17)4-8-13/h1-8,14,17H,9,16H2,(H,18,19)/t14-/m0/s1 CH$LINK: CAS 1596-67-4 CH$LINK: INCHIKEY KKCIOUWDFWQUBT-AWEZNQCLSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011790.txt b/BAFG/MSBNK-BAFG-CSL23111011790.txt index f532a91a807..16e110fc77d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011790.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011790.txt @@ -15,6 +15,7 @@ CH$SMILES: N[C@@H](Cc1ccc(Oc2ccc(O)cc2)cc1)C(O)=O CH$IUPAC: InChI=1S/C15H15NO4/c16-14(15(18)19)9-10-1-5-12(6-2-10)20-13-7-3-11(17)4-8-13/h1-8,14,17H,9,16H2,(H,18,19)/t14-/m0/s1 CH$LINK: CAS 1596-67-4 CH$LINK: INCHIKEY KKCIOUWDFWQUBT-AWEZNQCLSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011791.txt b/BAFG/MSBNK-BAFG-CSL23111011791.txt index aba53f12e3c..54ed0d330ba 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011791.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011791.txt @@ -15,6 +15,7 @@ CH$SMILES: N[C@@H](Cc1ccc(Oc2ccc(O)cc2)cc1)C(O)=O CH$IUPAC: InChI=1S/C15H15NO4/c16-14(15(18)19)9-10-1-5-12(6-2-10)20-13-7-3-11(17)4-8-13/h1-8,14,17H,9,16H2,(H,18,19)/t14-/m0/s1 CH$LINK: CAS 1596-67-4 CH$LINK: INCHIKEY KKCIOUWDFWQUBT-AWEZNQCLSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011792.txt b/BAFG/MSBNK-BAFG-CSL23111011792.txt index 213664a5fd7..b67811176c7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011792.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011792.txt @@ -15,6 +15,7 @@ CH$SMILES: N[C@@H](Cc1ccc(Oc2ccc(O)cc2)cc1)C(O)=O CH$IUPAC: InChI=1S/C15H15NO4/c16-14(15(18)19)9-10-1-5-12(6-2-10)20-13-7-3-11(17)4-8-13/h1-8,14,17H,9,16H2,(H,18,19)/t14-/m0/s1 CH$LINK: CAS 1596-67-4 CH$LINK: INCHIKEY KKCIOUWDFWQUBT-AWEZNQCLSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011793.txt b/BAFG/MSBNK-BAFG-CSL23111011793.txt index d576a226be7..dfdffaa1793 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011793.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011793.txt @@ -15,6 +15,7 @@ CH$SMILES: N[C@@H](Cc1ccc(Oc2ccc(O)cc2)cc1)C(O)=O CH$IUPAC: InChI=1S/C15H15NO4/c16-14(15(18)19)9-10-1-5-12(6-2-10)20-13-7-3-11(17)4-8-13/h1-8,14,17H,9,16H2,(H,18,19)/t14-/m0/s1 CH$LINK: CAS 1596-67-4 CH$LINK: INCHIKEY KKCIOUWDFWQUBT-AWEZNQCLSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011794.txt b/BAFG/MSBNK-BAFG-CSL23111011794.txt index 240c9e28bfc..3f088ee1e86 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011794.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011794.txt @@ -15,6 +15,7 @@ CH$SMILES: N[C@@H](Cc1ccc(Oc2ccc(O)cc2)cc1)C(O)=O CH$IUPAC: InChI=1S/C15H15NO4/c16-14(15(18)19)9-10-1-5-12(6-2-10)20-13-7-3-11(17)4-8-13/h1-8,14,17H,9,16H2,(H,18,19)/t14-/m0/s1 CH$LINK: CAS 1596-67-4 CH$LINK: INCHIKEY KKCIOUWDFWQUBT-AWEZNQCLSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011795.txt b/BAFG/MSBNK-BAFG-CSL23111011795.txt index 8aa53dcb14e..a0025b64197 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011795.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011795.txt @@ -15,6 +15,7 @@ CH$SMILES: N[C@@H](Cc1ccc(Oc2ccc(O)cc2)cc1)C(O)=O CH$IUPAC: InChI=1S/C15H15NO4/c16-14(15(18)19)9-10-1-5-12(6-2-10)20-13-7-3-11(17)4-8-13/h1-8,14,17H,9,16H2,(H,18,19)/t14-/m0/s1 CH$LINK: CAS 1596-67-4 CH$LINK: INCHIKEY KKCIOUWDFWQUBT-AWEZNQCLSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011796.txt b/BAFG/MSBNK-BAFG-CSL23111011796.txt index 5abfe1fb3a5..698d0feb13d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011796.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011796.txt @@ -15,6 +15,7 @@ CH$SMILES: N[C@@H](Cc1ccc(Oc2ccc(O)cc2)cc1)C(O)=O CH$IUPAC: InChI=1S/C15H15NO4/c16-14(15(18)19)9-10-1-5-12(6-2-10)20-13-7-3-11(17)4-8-13/h1-8,14,17H,9,16H2,(H,18,19)/t14-/m0/s1 CH$LINK: CAS 1596-67-4 CH$LINK: INCHIKEY KKCIOUWDFWQUBT-AWEZNQCLSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011797.txt b/BAFG/MSBNK-BAFG-CSL23111011797.txt index f24ec9cec4c..eaff7afdda2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011797.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011797.txt @@ -15,6 +15,7 @@ CH$SMILES: N[C@@H](Cc1ccc(Oc2ccc(O)cc2)cc1)C(O)=O CH$IUPAC: InChI=1S/C15H15NO4/c16-14(15(18)19)9-10-1-5-12(6-2-10)20-13-7-3-11(17)4-8-13/h1-8,14,17H,9,16H2,(H,18,19)/t14-/m0/s1 CH$LINK: CAS 1596-67-4 CH$LINK: INCHIKEY KKCIOUWDFWQUBT-AWEZNQCLSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011798.txt b/BAFG/MSBNK-BAFG-CSL23111011798.txt index 2bb10184016..b51b8806308 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011798.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011798.txt @@ -15,6 +15,7 @@ CH$SMILES: N[C@@H](Cc1ccc(Oc2ccc(O)cc2)cc1)C(O)=O CH$IUPAC: InChI=1S/C15H15NO4/c16-14(15(18)19)9-10-1-5-12(6-2-10)20-13-7-3-11(17)4-8-13/h1-8,14,17H,9,16H2,(H,18,19)/t14-/m0/s1 CH$LINK: CAS 1596-67-4 CH$LINK: INCHIKEY KKCIOUWDFWQUBT-AWEZNQCLSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011799.txt b/BAFG/MSBNK-BAFG-CSL23111011799.txt index 5baa375113e..9ffebac06b2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011799.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011799.txt @@ -15,6 +15,7 @@ CH$SMILES: N[C@@H](Cc1ccc(Oc2ccc(O)cc2)cc1)C(O)=O CH$IUPAC: InChI=1S/C15H15NO4/c16-14(15(18)19)9-10-1-5-12(6-2-10)20-13-7-3-11(17)4-8-13/h1-8,14,17H,9,16H2,(H,18,19)/t14-/m0/s1 CH$LINK: CAS 1596-67-4 CH$LINK: INCHIKEY KKCIOUWDFWQUBT-AWEZNQCLSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011800.txt b/BAFG/MSBNK-BAFG-CSL23111011800.txt index b4b30c18fe3..673eea9fcb7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011800.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011800.txt @@ -15,6 +15,7 @@ CH$SMILES: N[C@@H](Cc1ccc(Oc2ccc(O)cc2)cc1)C(O)=O CH$IUPAC: InChI=1S/C15H15NO4/c16-14(15(18)19)9-10-1-5-12(6-2-10)20-13-7-3-11(17)4-8-13/h1-8,14,17H,9,16H2,(H,18,19)/t14-/m0/s1 CH$LINK: CAS 1596-67-4 CH$LINK: INCHIKEY KKCIOUWDFWQUBT-AWEZNQCLSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011801.txt b/BAFG/MSBNK-BAFG-CSL23111011801.txt index e4fd51cf67f..c008392c838 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011801.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011801.txt @@ -15,6 +15,7 @@ CH$SMILES: N[C@@H](Cc1ccc(Oc2ccc(O)cc2)cc1)C(O)=O CH$IUPAC: InChI=1S/C15H15NO4/c16-14(15(18)19)9-10-1-5-12(6-2-10)20-13-7-3-11(17)4-8-13/h1-8,14,17H,9,16H2,(H,18,19)/t14-/m0/s1 CH$LINK: CAS 1596-67-4 CH$LINK: INCHIKEY KKCIOUWDFWQUBT-AWEZNQCLSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011802.txt b/BAFG/MSBNK-BAFG-CSL23111011802.txt index 731b087df9d..19a42fe85a5 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011802.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011802.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(CC(CC(N1C)(C)C)OC(=O)CCCCCCCCC(=O)OC2CC(N(C(C2)(C)C)C)(C)C)C CH$IUPAC: InChI=1S/C30H56N2O4/c1-27(2)19-23(20-28(3,4)31(27)9)35-25(33)17-15-13-11-12-14-16-18-26(34)36-24-21-29(5,6)32(10)30(7,8)22-24/h23-24H,11-22H2,1-10H3 CH$LINK: CAS 41556-26-7 CH$LINK: INCHIKEY RSOILICUEWXSLA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000324; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011803.txt b/BAFG/MSBNK-BAFG-CSL23111011803.txt index 63b12bd7ab7..f11672e5360 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011803.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011803.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(CC(CC(N1C)(C)C)OC(=O)CCCCCCCCC(=O)OC2CC(N(C(C2)(C)C)C)(C)C)C CH$IUPAC: InChI=1S/C30H56N2O4/c1-27(2)19-23(20-28(3,4)31(27)9)35-25(33)17-15-13-11-12-14-16-18-26(34)36-24-21-29(5,6)32(10)30(7,8)22-24/h23-24H,11-22H2,1-10H3 CH$LINK: CAS 41556-26-7 CH$LINK: INCHIKEY RSOILICUEWXSLA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000324; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011804.txt b/BAFG/MSBNK-BAFG-CSL23111011804.txt index 406cb5c1b56..6f2aea23a75 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011804.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011804.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(CC(CC(N1C)(C)C)OC(=O)CCCCCCCCC(=O)OC2CC(N(C(C2)(C)C)C)(C)C)C CH$IUPAC: InChI=1S/C30H56N2O4/c1-27(2)19-23(20-28(3,4)31(27)9)35-25(33)17-15-13-11-12-14-16-18-26(34)36-24-21-29(5,6)32(10)30(7,8)22-24/h23-24H,11-22H2,1-10H3 CH$LINK: CAS 41556-26-7 CH$LINK: INCHIKEY RSOILICUEWXSLA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000324; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011805.txt b/BAFG/MSBNK-BAFG-CSL23111011805.txt index 1b103fee67a..3f140694997 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011805.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011805.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(CC(CC(N1C)(C)C)OC(=O)CCCCCCCCC(=O)OC2CC(N(C(C2)(C)C)C)(C)C)C CH$IUPAC: InChI=1S/C30H56N2O4/c1-27(2)19-23(20-28(3,4)31(27)9)35-25(33)17-15-13-11-12-14-16-18-26(34)36-24-21-29(5,6)32(10)30(7,8)22-24/h23-24H,11-22H2,1-10H3 CH$LINK: CAS 41556-26-7 CH$LINK: INCHIKEY RSOILICUEWXSLA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000324; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011806.txt b/BAFG/MSBNK-BAFG-CSL23111011806.txt index 05da0d602b0..9904c2a8ca3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011806.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011806.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(CC(CC(N1C)(C)C)OC(=O)CCCCCCCCC(=O)OC2CC(N(C(C2)(C)C)C)(C)C)C CH$IUPAC: InChI=1S/C30H56N2O4/c1-27(2)19-23(20-28(3,4)31(27)9)35-25(33)17-15-13-11-12-14-16-18-26(34)36-24-21-29(5,6)32(10)30(7,8)22-24/h23-24H,11-22H2,1-10H3 CH$LINK: CAS 41556-26-7 CH$LINK: INCHIKEY RSOILICUEWXSLA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000324; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011807.txt b/BAFG/MSBNK-BAFG-CSL23111011807.txt index 7c5f197c2b2..b8cac709bfe 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011807.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011807.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(CC(CC(N1C)(C)C)OC(=O)CCCCCCCCC(=O)OC2CC(N(C(C2)(C)C)C)(C)C)C CH$IUPAC: InChI=1S/C30H56N2O4/c1-27(2)19-23(20-28(3,4)31(27)9)35-25(33)17-15-13-11-12-14-16-18-26(34)36-24-21-29(5,6)32(10)30(7,8)22-24/h23-24H,11-22H2,1-10H3 CH$LINK: CAS 41556-26-7 CH$LINK: INCHIKEY RSOILICUEWXSLA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000324; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011808.txt b/BAFG/MSBNK-BAFG-CSL23111011808.txt index 914d2815f7b..dc0f5a4f2fd 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011808.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011808.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(CC(CC(N1C)(C)C)OC(=O)CCCCCCCCC(=O)OC2CC(N(C(C2)(C)C)C)(C)C)C CH$IUPAC: InChI=1S/C30H56N2O4/c1-27(2)19-23(20-28(3,4)31(27)9)35-25(33)17-15-13-11-12-14-16-18-26(34)36-24-21-29(5,6)32(10)30(7,8)22-24/h23-24H,11-22H2,1-10H3 CH$LINK: CAS 41556-26-7 CH$LINK: INCHIKEY RSOILICUEWXSLA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000324; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011809.txt b/BAFG/MSBNK-BAFG-CSL23111011809.txt index 63a42ef8905..219bc41de2f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011809.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011809.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(CC(CC(N1C)(C)C)OC(=O)CCCCCCCCC(=O)OC2CC(N(C(C2)(C)C)C)(C)C)C CH$IUPAC: InChI=1S/C30H56N2O4/c1-27(2)19-23(20-28(3,4)31(27)9)35-25(33)17-15-13-11-12-14-16-18-26(34)36-24-21-29(5,6)32(10)30(7,8)22-24/h23-24H,11-22H2,1-10H3 CH$LINK: CAS 41556-26-7 CH$LINK: INCHIKEY RSOILICUEWXSLA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000324; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011810.txt b/BAFG/MSBNK-BAFG-CSL23111011810.txt index fcd73f60710..1fe69fa2a43 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011810.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011810.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(CC(CC(N1C)(C)C)OC(=O)CCCCCCCCC(=O)OC2CC(N(C(C2)(C)C)C)(C)C)C CH$IUPAC: InChI=1S/C30H56N2O4/c1-27(2)19-23(20-28(3,4)31(27)9)35-25(33)17-15-13-11-12-14-16-18-26(34)36-24-21-29(5,6)32(10)30(7,8)22-24/h23-24H,11-22H2,1-10H3 CH$LINK: CAS 41556-26-7 CH$LINK: INCHIKEY RSOILICUEWXSLA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000324; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011811.txt b/BAFG/MSBNK-BAFG-CSL23111011811.txt index 7f7a28c28b3..d5be0372a3b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011811.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011811.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(CC(CC(N1C)(C)C)OC(=O)CCCCCCCCC(=O)OC2CC(N(C(C2)(C)C)C)(C)C)C CH$IUPAC: InChI=1S/C30H56N2O4/c1-27(2)19-23(20-28(3,4)31(27)9)35-25(33)17-15-13-11-12-14-16-18-26(34)36-24-21-29(5,6)32(10)30(7,8)22-24/h23-24H,11-22H2,1-10H3 CH$LINK: CAS 41556-26-7 CH$LINK: INCHIKEY RSOILICUEWXSLA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000324; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011812.txt b/BAFG/MSBNK-BAFG-CSL23111011812.txt index 2c954dff71c..fd8ec01ed60 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011812.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011812.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(CC(CC(N1C)(C)C)OC(=O)CCCCCCCCC(=O)OC2CC(N(C(C2)(C)C)C)(C)C)C CH$IUPAC: InChI=1S/C30H56N2O4/c1-27(2)19-23(20-28(3,4)31(27)9)35-25(33)17-15-13-11-12-14-16-18-26(34)36-24-21-29(5,6)32(10)30(7,8)22-24/h23-24H,11-22H2,1-10H3 CH$LINK: CAS 41556-26-7 CH$LINK: INCHIKEY RSOILICUEWXSLA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000324; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011813.txt b/BAFG/MSBNK-BAFG-CSL23111011813.txt index 0dd0da235a1..32f206e5513 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011813.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011813.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(CC(CC(N1C)(C)C)OC(=O)CCCCCCCCC(=O)OC2CC(N(C(C2)(C)C)C)(C)C)C CH$IUPAC: InChI=1S/C30H56N2O4/c1-27(2)19-23(20-28(3,4)31(27)9)35-25(33)17-15-13-11-12-14-16-18-26(34)36-24-21-29(5,6)32(10)30(7,8)22-24/h23-24H,11-22H2,1-10H3 CH$LINK: CAS 41556-26-7 CH$LINK: INCHIKEY RSOILICUEWXSLA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000324; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011814.txt b/BAFG/MSBNK-BAFG-CSL23111011814.txt index 682df590852..56dd76695ab 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011814.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011814.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(CC(CC(N1C)(C)C)OC(=O)CCCCCCCCC(=O)OC2CC(N(C(C2)(C)C)C)(C)C)C CH$IUPAC: InChI=1S/C30H56N2O4/c1-27(2)19-23(20-28(3,4)31(27)9)35-25(33)17-15-13-11-12-14-16-18-26(34)36-24-21-29(5,6)32(10)30(7,8)22-24/h23-24H,11-22H2,1-10H3 CH$LINK: CAS 41556-26-7 CH$LINK: INCHIKEY RSOILICUEWXSLA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000324; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011815.txt b/BAFG/MSBNK-BAFG-CSL23111011815.txt index 4513ca0c360..f91820e21fd 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011815.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011815.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(CC(CC(N1C)(C)C)OC(=O)CCCCCCCCC(=O)OC2CC(N(C(C2)(C)C)C)(C)C)C CH$IUPAC: InChI=1S/C30H56N2O4/c1-27(2)19-23(20-28(3,4)31(27)9)35-25(33)17-15-13-11-12-14-16-18-26(34)36-24-21-29(5,6)32(10)30(7,8)22-24/h23-24H,11-22H2,1-10H3 CH$LINK: CAS 41556-26-7 CH$LINK: INCHIKEY RSOILICUEWXSLA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000324; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011816.txt b/BAFG/MSBNK-BAFG-CSL23111011816.txt index 37f7d7aa845..9d0d6260b7d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011816.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011816.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(CC(CC(N1C)(C)C)OC(=O)CCCCCCCCC(=O)OC2CC(N(C(C2)(C)C)C)(C)C)C CH$IUPAC: InChI=1S/C30H56N2O4/c1-27(2)19-23(20-28(3,4)31(27)9)35-25(33)17-15-13-11-12-14-16-18-26(34)36-24-21-29(5,6)32(10)30(7,8)22-24/h23-24H,11-22H2,1-10H3 CH$LINK: CAS 41556-26-7 CH$LINK: INCHIKEY RSOILICUEWXSLA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000324; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011817.txt b/BAFG/MSBNK-BAFG-CSL23111011817.txt index dbeabea4771..8b324720875 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011817.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011817.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(CC(CC(N1C)(C)C)OC(=O)CCCCCCCCC(=O)OC2CC(N(C(C2)(C)C)C)(C)C)C CH$IUPAC: InChI=1S/C30H56N2O4/c1-27(2)19-23(20-28(3,4)31(27)9)35-25(33)17-15-13-11-12-14-16-18-26(34)36-24-21-29(5,6)32(10)30(7,8)22-24/h23-24H,11-22H2,1-10H3 CH$LINK: CAS 41556-26-7 CH$LINK: INCHIKEY RSOILICUEWXSLA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000324; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011818.txt b/BAFG/MSBNK-BAFG-CSL23111011818.txt index aac51a83a2c..a8ea5300d35 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011818.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011818.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(CC(CC(N1)(C)C)N(CCCCCCN(C=O)C2CC(NC(C2)(C)C)(C)C)C=O)C CH$IUPAC: InChI=1S/C26H50N4O2/c1-23(2)15-21(16-24(3,4)27-23)29(19-31)13-11-9-10-12-14-30(20-32)22-17-25(5,6)28-26(7,8)18-22/h19-22,27-28H,9-18H2,1-8H3 CH$LINK: CAS 124172-53-8 CH$LINK: INCHIKEY UONLDZHKYCFZRW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000195; Organic compounds; Organoheterocyclic compounds; Piperidines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011819.txt b/BAFG/MSBNK-BAFG-CSL23111011819.txt index eede3734fc3..c3d0015eff2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011819.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011819.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(CC(CC(N1)(C)C)N(CCCCCCN(C=O)C2CC(NC(C2)(C)C)(C)C)C=O)C CH$IUPAC: InChI=1S/C26H50N4O2/c1-23(2)15-21(16-24(3,4)27-23)29(19-31)13-11-9-10-12-14-30(20-32)22-17-25(5,6)28-26(7,8)18-22/h19-22,27-28H,9-18H2,1-8H3 CH$LINK: CAS 124172-53-8 CH$LINK: INCHIKEY UONLDZHKYCFZRW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000195; Organic compounds; Organoheterocyclic compounds; Piperidines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011820.txt b/BAFG/MSBNK-BAFG-CSL23111011820.txt index 8b2e86082b1..5b6417996d6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011820.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011820.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(CC(CC(N1)(C)C)N(CCCCCCN(C=O)C2CC(NC(C2)(C)C)(C)C)C=O)C CH$IUPAC: InChI=1S/C26H50N4O2/c1-23(2)15-21(16-24(3,4)27-23)29(19-31)13-11-9-10-12-14-30(20-32)22-17-25(5,6)28-26(7,8)18-22/h19-22,27-28H,9-18H2,1-8H3 CH$LINK: CAS 124172-53-8 CH$LINK: INCHIKEY UONLDZHKYCFZRW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000195; Organic compounds; Organoheterocyclic compounds; Piperidines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011821.txt b/BAFG/MSBNK-BAFG-CSL23111011821.txt index 570f4d5b817..fa586d688f4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011821.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011821.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(CC(CC(N1)(C)C)N(CCCCCCN(C=O)C2CC(NC(C2)(C)C)(C)C)C=O)C CH$IUPAC: InChI=1S/C26H50N4O2/c1-23(2)15-21(16-24(3,4)27-23)29(19-31)13-11-9-10-12-14-30(20-32)22-17-25(5,6)28-26(7,8)18-22/h19-22,27-28H,9-18H2,1-8H3 CH$LINK: CAS 124172-53-8 CH$LINK: INCHIKEY UONLDZHKYCFZRW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000195; Organic compounds; Organoheterocyclic compounds; Piperidines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011822.txt b/BAFG/MSBNK-BAFG-CSL23111011822.txt index 45b56f2e293..7a05ed373a1 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011822.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011822.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(CC(CC(N1)(C)C)N(CCCCCCN(C=O)C2CC(NC(C2)(C)C)(C)C)C=O)C CH$IUPAC: InChI=1S/C26H50N4O2/c1-23(2)15-21(16-24(3,4)27-23)29(19-31)13-11-9-10-12-14-30(20-32)22-17-25(5,6)28-26(7,8)18-22/h19-22,27-28H,9-18H2,1-8H3 CH$LINK: CAS 124172-53-8 CH$LINK: INCHIKEY UONLDZHKYCFZRW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000195; Organic compounds; Organoheterocyclic compounds; Piperidines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011823.txt b/BAFG/MSBNK-BAFG-CSL23111011823.txt index b36fc5a88ae..4bf4a40ebee 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011823.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011823.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(CC(CC(N1)(C)C)N(CCCCCCN(C=O)C2CC(NC(C2)(C)C)(C)C)C=O)C CH$IUPAC: InChI=1S/C26H50N4O2/c1-23(2)15-21(16-24(3,4)27-23)29(19-31)13-11-9-10-12-14-30(20-32)22-17-25(5,6)28-26(7,8)18-22/h19-22,27-28H,9-18H2,1-8H3 CH$LINK: CAS 124172-53-8 CH$LINK: INCHIKEY UONLDZHKYCFZRW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000195; Organic compounds; Organoheterocyclic compounds; Piperidines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011824.txt b/BAFG/MSBNK-BAFG-CSL23111011824.txt index 928b49f2809..0f56cc553ac 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011824.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011824.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(CC(CC(N1)(C)C)N(CCCCCCN(C=O)C2CC(NC(C2)(C)C)(C)C)C=O)C CH$IUPAC: InChI=1S/C26H50N4O2/c1-23(2)15-21(16-24(3,4)27-23)29(19-31)13-11-9-10-12-14-30(20-32)22-17-25(5,6)28-26(7,8)18-22/h19-22,27-28H,9-18H2,1-8H3 CH$LINK: CAS 124172-53-8 CH$LINK: INCHIKEY UONLDZHKYCFZRW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000195; Organic compounds; Organoheterocyclic compounds; Piperidines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011825.txt b/BAFG/MSBNK-BAFG-CSL23111011825.txt index 18e38d7d408..46e4573421d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011825.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011825.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(CC(CC(N1)(C)C)N(CCCCCCN(C=O)C2CC(NC(C2)(C)C)(C)C)C=O)C CH$IUPAC: InChI=1S/C26H50N4O2/c1-23(2)15-21(16-24(3,4)27-23)29(19-31)13-11-9-10-12-14-30(20-32)22-17-25(5,6)28-26(7,8)18-22/h19-22,27-28H,9-18H2,1-8H3 CH$LINK: CAS 124172-53-8 CH$LINK: INCHIKEY UONLDZHKYCFZRW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000195; Organic compounds; Organoheterocyclic compounds; Piperidines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011826.txt b/BAFG/MSBNK-BAFG-CSL23111011826.txt index fe56519cb8a..bbf3f5a488e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011826.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011826.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(CC(CC(N1)(C)C)N(CCCCCCN(C=O)C2CC(NC(C2)(C)C)(C)C)C=O)C CH$IUPAC: InChI=1S/C26H50N4O2/c1-23(2)15-21(16-24(3,4)27-23)29(19-31)13-11-9-10-12-14-30(20-32)22-17-25(5,6)28-26(7,8)18-22/h19-22,27-28H,9-18H2,1-8H3 CH$LINK: CAS 124172-53-8 CH$LINK: INCHIKEY UONLDZHKYCFZRW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000195; Organic compounds; Organoheterocyclic compounds; Piperidines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011827.txt b/BAFG/MSBNK-BAFG-CSL23111011827.txt index c63b7e2097f..209e5757635 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011827.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011827.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(CC(CC(N1)(C)C)N(CCCCCCN(C=O)C2CC(NC(C2)(C)C)(C)C)C=O)C CH$IUPAC: InChI=1S/C26H50N4O2/c1-23(2)15-21(16-24(3,4)27-23)29(19-31)13-11-9-10-12-14-30(20-32)22-17-25(5,6)28-26(7,8)18-22/h19-22,27-28H,9-18H2,1-8H3 CH$LINK: CAS 124172-53-8 CH$LINK: INCHIKEY UONLDZHKYCFZRW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000195; Organic compounds; Organoheterocyclic compounds; Piperidines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011828.txt b/BAFG/MSBNK-BAFG-CSL23111011828.txt index 19d95b5a7dd..7c24b9f095c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011828.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011828.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(CC(CC(N1)(C)C)N(CCCCCCN(C=O)C2CC(NC(C2)(C)C)(C)C)C=O)C CH$IUPAC: InChI=1S/C26H50N4O2/c1-23(2)15-21(16-24(3,4)27-23)29(19-31)13-11-9-10-12-14-30(20-32)22-17-25(5,6)28-26(7,8)18-22/h19-22,27-28H,9-18H2,1-8H3 CH$LINK: CAS 124172-53-8 CH$LINK: INCHIKEY UONLDZHKYCFZRW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000195; Organic compounds; Organoheterocyclic compounds; Piperidines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011829.txt b/BAFG/MSBNK-BAFG-CSL23111011829.txt index b7fc978643e..6bc0cd7d5b2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011829.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011829.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(CC(CC(N1)(C)C)N(CCCCCCN(C=O)C2CC(NC(C2)(C)C)(C)C)C=O)C CH$IUPAC: InChI=1S/C26H50N4O2/c1-23(2)15-21(16-24(3,4)27-23)29(19-31)13-11-9-10-12-14-30(20-32)22-17-25(5,6)28-26(7,8)18-22/h19-22,27-28H,9-18H2,1-8H3 CH$LINK: CAS 124172-53-8 CH$LINK: INCHIKEY UONLDZHKYCFZRW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000195; Organic compounds; Organoheterocyclic compounds; Piperidines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011830.txt b/BAFG/MSBNK-BAFG-CSL23111011830.txt index db0d710edcf..e051dd6ff65 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011830.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011830.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(CC(CC(N1)(C)C)N(CCCCCCN(C=O)C2CC(NC(C2)(C)C)(C)C)C=O)C CH$IUPAC: InChI=1S/C26H50N4O2/c1-23(2)15-21(16-24(3,4)27-23)29(19-31)13-11-9-10-12-14-30(20-32)22-17-25(5,6)28-26(7,8)18-22/h19-22,27-28H,9-18H2,1-8H3 CH$LINK: CAS 124172-53-8 CH$LINK: INCHIKEY UONLDZHKYCFZRW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000195; Organic compounds; Organoheterocyclic compounds; Piperidines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011831.txt b/BAFG/MSBNK-BAFG-CSL23111011831.txt index 7f75f675a71..e4fefd02133 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011831.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011831.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(CC(CC(N1)(C)C)N(CCCCCCN(C=O)C2CC(NC(C2)(C)C)(C)C)C=O)C CH$IUPAC: InChI=1S/C26H50N4O2/c1-23(2)15-21(16-24(3,4)27-23)29(19-31)13-11-9-10-12-14-30(20-32)22-17-25(5,6)28-26(7,8)18-22/h19-22,27-28H,9-18H2,1-8H3 CH$LINK: CAS 124172-53-8 CH$LINK: INCHIKEY UONLDZHKYCFZRW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000195; Organic compounds; Organoheterocyclic compounds; Piperidines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011832.txt b/BAFG/MSBNK-BAFG-CSL23111011832.txt index 096859a188b..46a398a6e07 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011832.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011832.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(CC(CC(N1)(C)C)N(CCCCCCN(C=O)C2CC(NC(C2)(C)C)(C)C)C=O)C CH$IUPAC: InChI=1S/C26H50N4O2/c1-23(2)15-21(16-24(3,4)27-23)29(19-31)13-11-9-10-12-14-30(20-32)22-17-25(5,6)28-26(7,8)18-22/h19-22,27-28H,9-18H2,1-8H3 CH$LINK: CAS 124172-53-8 CH$LINK: INCHIKEY UONLDZHKYCFZRW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000195; Organic compounds; Organoheterocyclic compounds; Piperidines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011833.txt b/BAFG/MSBNK-BAFG-CSL23111011833.txt index af072fa9c4d..c6140f747af 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011833.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011833.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(CC(CC(N1)(C)C)N(CCCCCCN(C=O)C2CC(NC(C2)(C)C)(C)C)C=O)C CH$IUPAC: InChI=1S/C26H50N4O2/c1-23(2)15-21(16-24(3,4)27-23)29(19-31)13-11-9-10-12-14-30(20-32)22-17-25(5,6)28-26(7,8)18-22/h19-22,27-28H,9-18H2,1-8H3 CH$LINK: CAS 124172-53-8 CH$LINK: INCHIKEY UONLDZHKYCFZRW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000195; Organic compounds; Organoheterocyclic compounds; Piperidines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011834.txt b/BAFG/MSBNK-BAFG-CSL23111011834.txt index 085ed423a12..d0df0c715e4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011834.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011834.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C(C1=CC=C(C(C)(C(O)=O)C)C=C1)CCCN(CCC2)CC2C(C3=CC=CC=C3)(O)C4=CC=CC CH$IUPAC: InChI=1S/C32H37NO4/c1-31(2,30(35)36)25-19-17-24(18-20-25)29(34)16-10-22-33-21-9-15-28(23-33)32(37,26-11-5-3-6-12-26)27-13-7-4-8-14-27/h3-8,11-14,17-20,28,37H,9-10,15-16,21-23H2,1-2H3,(H,35,36) CH$LINK: CAS 76811-98-8 CH$LINK: INCHIKEY OQXVWJQUBIBIHZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011835.txt b/BAFG/MSBNK-BAFG-CSL23111011835.txt index 2ef14487871..9d3d29f1b73 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011835.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011835.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C(C1=CC=C(C(C)(C(O)=O)C)C=C1)CCCN(CCC2)CC2C(C3=CC=CC=C3)(O)C4=CC=CC CH$IUPAC: InChI=1S/C32H37NO4/c1-31(2,30(35)36)25-19-17-24(18-20-25)29(34)16-10-22-33-21-9-15-28(23-33)32(37,26-11-5-3-6-12-26)27-13-7-4-8-14-27/h3-8,11-14,17-20,28,37H,9-10,15-16,21-23H2,1-2H3,(H,35,36) CH$LINK: CAS 76811-98-8 CH$LINK: INCHIKEY OQXVWJQUBIBIHZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011836.txt b/BAFG/MSBNK-BAFG-CSL23111011836.txt index 1a697b0c120..f0b82599f5e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011836.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011836.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C(C1=CC=C(C(C)(C(O)=O)C)C=C1)CCCN(CCC2)CC2C(C3=CC=CC=C3)(O)C4=CC=CC CH$IUPAC: InChI=1S/C32H37NO4/c1-31(2,30(35)36)25-19-17-24(18-20-25)29(34)16-10-22-33-21-9-15-28(23-33)32(37,26-11-5-3-6-12-26)27-13-7-4-8-14-27/h3-8,11-14,17-20,28,37H,9-10,15-16,21-23H2,1-2H3,(H,35,36) CH$LINK: CAS 76811-98-8 CH$LINK: INCHIKEY OQXVWJQUBIBIHZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011837.txt b/BAFG/MSBNK-BAFG-CSL23111011837.txt index 45ec248be26..ffbe95dfcd2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011837.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011837.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C(C1=CC=C(C(C)(C(O)=O)C)C=C1)CCCN(CCC2)CC2C(C3=CC=CC=C3)(O)C4=CC=CC CH$IUPAC: InChI=1S/C32H37NO4/c1-31(2,30(35)36)25-19-17-24(18-20-25)29(34)16-10-22-33-21-9-15-28(23-33)32(37,26-11-5-3-6-12-26)27-13-7-4-8-14-27/h3-8,11-14,17-20,28,37H,9-10,15-16,21-23H2,1-2H3,(H,35,36) CH$LINK: CAS 76811-98-8 CH$LINK: INCHIKEY OQXVWJQUBIBIHZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011838.txt b/BAFG/MSBNK-BAFG-CSL23111011838.txt index d429787c07a..44403d42422 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011838.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011838.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C(C1=CC=C(C(C)(C(O)=O)C)C=C1)CCCN(CCC2)CC2C(C3=CC=CC=C3)(O)C4=CC=CC CH$IUPAC: InChI=1S/C32H37NO4/c1-31(2,30(35)36)25-19-17-24(18-20-25)29(34)16-10-22-33-21-9-15-28(23-33)32(37,26-11-5-3-6-12-26)27-13-7-4-8-14-27/h3-8,11-14,17-20,28,37H,9-10,15-16,21-23H2,1-2H3,(H,35,36) CH$LINK: CAS 76811-98-8 CH$LINK: INCHIKEY OQXVWJQUBIBIHZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011839.txt b/BAFG/MSBNK-BAFG-CSL23111011839.txt index 24cf85b0d20..ba388d72c22 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011839.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011839.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C(C1=CC=C(C(C)(C(O)=O)C)C=C1)CCCN(CCC2)CC2C(C3=CC=CC=C3)(O)C4=CC=CC CH$IUPAC: InChI=1S/C32H37NO4/c1-31(2,30(35)36)25-19-17-24(18-20-25)29(34)16-10-22-33-21-9-15-28(23-33)32(37,26-11-5-3-6-12-26)27-13-7-4-8-14-27/h3-8,11-14,17-20,28,37H,9-10,15-16,21-23H2,1-2H3,(H,35,36) CH$LINK: CAS 76811-98-8 CH$LINK: INCHIKEY OQXVWJQUBIBIHZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011840.txt b/BAFG/MSBNK-BAFG-CSL23111011840.txt index b56b15ad7c5..5cd2b243bae 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011840.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011840.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C(C1=CC=C(C(C)(C(O)=O)C)C=C1)CCCN(CCC2)CC2C(C3=CC=CC=C3)(O)C4=CC=CC CH$IUPAC: InChI=1S/C32H37NO4/c1-31(2,30(35)36)25-19-17-24(18-20-25)29(34)16-10-22-33-21-9-15-28(23-33)32(37,26-11-5-3-6-12-26)27-13-7-4-8-14-27/h3-8,11-14,17-20,28,37H,9-10,15-16,21-23H2,1-2H3,(H,35,36) CH$LINK: CAS 76811-98-8 CH$LINK: INCHIKEY OQXVWJQUBIBIHZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011841.txt b/BAFG/MSBNK-BAFG-CSL23111011841.txt index 07b8847a30f..6ea24acc474 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011841.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011841.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C(C1=CC=C(C(C)(C(O)=O)C)C=C1)CCCN(CCC2)CC2C(C3=CC=CC=C3)(O)C4=CC=CC CH$IUPAC: InChI=1S/C32H37NO4/c1-31(2,30(35)36)25-19-17-24(18-20-25)29(34)16-10-22-33-21-9-15-28(23-33)32(37,26-11-5-3-6-12-26)27-13-7-4-8-14-27/h3-8,11-14,17-20,28,37H,9-10,15-16,21-23H2,1-2H3,(H,35,36) CH$LINK: CAS 76811-98-8 CH$LINK: INCHIKEY OQXVWJQUBIBIHZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011842.txt b/BAFG/MSBNK-BAFG-CSL23111011842.txt index e85b659218d..7d4eaa84455 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011842.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011842.txt @@ -14,6 +14,7 @@ CH$SMILES: CCOC(=O)C(C)[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C23H24O2P/c1-3-25-23(24)19(2)26(20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22/h4-19H,3H2,1-2H3/q+1 CH$LINK: CAS 30018-16-7 CH$LINK: INCHIKEY RCMRLMJSJGLGEU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011843.txt b/BAFG/MSBNK-BAFG-CSL23111011843.txt index 14d603cabcb..f0a6b2c3cd0 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011843.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011843.txt @@ -14,6 +14,7 @@ CH$SMILES: CCOC(=O)C(C)[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C23H24O2P/c1-3-25-23(24)19(2)26(20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22/h4-19H,3H2,1-2H3/q+1 CH$LINK: CAS 30018-16-7 CH$LINK: INCHIKEY RCMRLMJSJGLGEU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011844.txt b/BAFG/MSBNK-BAFG-CSL23111011844.txt index 1d6edd71ee3..a8d83065393 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011844.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011844.txt @@ -14,6 +14,7 @@ CH$SMILES: CCOC(=O)C(C)[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C23H24O2P/c1-3-25-23(24)19(2)26(20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22/h4-19H,3H2,1-2H3/q+1 CH$LINK: CAS 30018-16-7 CH$LINK: INCHIKEY RCMRLMJSJGLGEU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011845.txt b/BAFG/MSBNK-BAFG-CSL23111011845.txt index 1d55d94d303..8036f2ee82e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011845.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011845.txt @@ -14,6 +14,7 @@ CH$SMILES: CCOC(=O)C(C)[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C23H24O2P/c1-3-25-23(24)19(2)26(20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22/h4-19H,3H2,1-2H3/q+1 CH$LINK: CAS 30018-16-7 CH$LINK: INCHIKEY RCMRLMJSJGLGEU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011846.txt b/BAFG/MSBNK-BAFG-CSL23111011846.txt index 56b17907380..838d3d2e5ec 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011846.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011846.txt @@ -14,6 +14,7 @@ CH$SMILES: CCOC(=O)C(C)[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C23H24O2P/c1-3-25-23(24)19(2)26(20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22/h4-19H,3H2,1-2H3/q+1 CH$LINK: CAS 30018-16-7 CH$LINK: INCHIKEY RCMRLMJSJGLGEU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011847.txt b/BAFG/MSBNK-BAFG-CSL23111011847.txt index 9989008ac26..c03236641dc 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011847.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011847.txt @@ -14,6 +14,7 @@ CH$SMILES: CCOC(=O)C(C)[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C23H24O2P/c1-3-25-23(24)19(2)26(20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22/h4-19H,3H2,1-2H3/q+1 CH$LINK: CAS 30018-16-7 CH$LINK: INCHIKEY RCMRLMJSJGLGEU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011848.txt b/BAFG/MSBNK-BAFG-CSL23111011848.txt index 476f5fc125b..3f1c0365d08 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011848.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011848.txt @@ -14,6 +14,7 @@ CH$SMILES: CCOC(=O)C(C)[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C23H24O2P/c1-3-25-23(24)19(2)26(20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22/h4-19H,3H2,1-2H3/q+1 CH$LINK: CAS 30018-16-7 CH$LINK: INCHIKEY RCMRLMJSJGLGEU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011849.txt b/BAFG/MSBNK-BAFG-CSL23111011849.txt index 501f06337d9..37e2bf64768 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011849.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011849.txt @@ -14,6 +14,7 @@ CH$SMILES: CCOC(=O)C(C)[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C23H24O2P/c1-3-25-23(24)19(2)26(20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22/h4-19H,3H2,1-2H3/q+1 CH$LINK: CAS 30018-16-7 CH$LINK: INCHIKEY RCMRLMJSJGLGEU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011850.txt b/BAFG/MSBNK-BAFG-CSL23111011850.txt index 16e7c61a79c..a4f6920d66b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011850.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011850.txt @@ -14,6 +14,7 @@ CH$SMILES: CCOC(=O)C(C)[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C23H24O2P/c1-3-25-23(24)19(2)26(20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22/h4-19H,3H2,1-2H3/q+1 CH$LINK: CAS 30018-16-7 CH$LINK: INCHIKEY RCMRLMJSJGLGEU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011851.txt b/BAFG/MSBNK-BAFG-CSL23111011851.txt index e9026eaf3e7..20ad98ff6fa 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011851.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011851.txt @@ -14,6 +14,7 @@ CH$SMILES: CCOC(=O)C(C)[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C23H24O2P/c1-3-25-23(24)19(2)26(20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22/h4-19H,3H2,1-2H3/q+1 CH$LINK: CAS 30018-16-7 CH$LINK: INCHIKEY RCMRLMJSJGLGEU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011852.txt b/BAFG/MSBNK-BAFG-CSL23111011852.txt index 2149334f06c..a27863bb87f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011852.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011852.txt @@ -14,6 +14,7 @@ CH$SMILES: CCOC(=O)C(C)[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C23H24O2P/c1-3-25-23(24)19(2)26(20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22/h4-19H,3H2,1-2H3/q+1 CH$LINK: CAS 30018-16-7 CH$LINK: INCHIKEY RCMRLMJSJGLGEU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011853.txt b/BAFG/MSBNK-BAFG-CSL23111011853.txt index 6d52dee6c6b..1b62e887039 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011853.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011853.txt @@ -14,6 +14,7 @@ CH$SMILES: CCOC(=O)C(C)[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C23H24O2P/c1-3-25-23(24)19(2)26(20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22/h4-19H,3H2,1-2H3/q+1 CH$LINK: CAS 30018-16-7 CH$LINK: INCHIKEY RCMRLMJSJGLGEU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011854.txt b/BAFG/MSBNK-BAFG-CSL23111011854.txt index 7ef8eedfdfd..9174cc8a1f5 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011854.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011854.txt @@ -14,6 +14,7 @@ CH$SMILES: CCOC(=O)C(C)[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C23H24O2P/c1-3-25-23(24)19(2)26(20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22/h4-19H,3H2,1-2H3/q+1 CH$LINK: CAS 30018-16-7 CH$LINK: INCHIKEY RCMRLMJSJGLGEU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011855.txt b/BAFG/MSBNK-BAFG-CSL23111011855.txt index cb40e3f668e..988b7046975 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011855.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011855.txt @@ -14,6 +14,7 @@ CH$SMILES: CCOC(=O)C(C)[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C23H24O2P/c1-3-25-23(24)19(2)26(20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22/h4-19H,3H2,1-2H3/q+1 CH$LINK: CAS 30018-16-7 CH$LINK: INCHIKEY RCMRLMJSJGLGEU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011856.txt b/BAFG/MSBNK-BAFG-CSL23111011856.txt index e7e76038d82..cfdc6bbb3a0 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011856.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011856.txt @@ -14,6 +14,7 @@ CH$SMILES: CCOC(=O)C(C)[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C23H24O2P/c1-3-25-23(24)19(2)26(20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22/h4-19H,3H2,1-2H3/q+1 CH$LINK: CAS 30018-16-7 CH$LINK: INCHIKEY RCMRLMJSJGLGEU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011857.txt b/BAFG/MSBNK-BAFG-CSL23111011857.txt index bbc04383081..733b66ecba8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011857.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011857.txt @@ -14,6 +14,7 @@ CH$SMILES: CCOC(=O)C(C)[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C23H24O2P/c1-3-25-23(24)19(2)26(20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22/h4-19H,3H2,1-2H3/q+1 CH$LINK: CAS 30018-16-7 CH$LINK: INCHIKEY RCMRLMJSJGLGEU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011858.txt b/BAFG/MSBNK-BAFG-CSL23111011858.txt index fd13615b13b..5db873e985d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011858.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011858.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)[P+](CCC(=O)O)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C21H19O2P/c22-21(23)16-17-24(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-15H,16-17H2/p+1 CH$LINK: CAS 51114-94-4 CH$LINK: INCHIKEY FLYPZWDELZKIOY-UHFFFAOYSA-O +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011859.txt b/BAFG/MSBNK-BAFG-CSL23111011859.txt index 42893fe3b5a..fe4bdfd45c1 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011859.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011859.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)[P+](CCC(=O)O)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C21H19O2P/c22-21(23)16-17-24(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-15H,16-17H2/p+1 CH$LINK: CAS 51114-94-4 CH$LINK: INCHIKEY FLYPZWDELZKIOY-UHFFFAOYSA-O +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011860.txt b/BAFG/MSBNK-BAFG-CSL23111011860.txt index fc7570f3f14..f64d9197865 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011860.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011860.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)[P+](CCC(=O)O)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C21H19O2P/c22-21(23)16-17-24(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-15H,16-17H2/p+1 CH$LINK: CAS 51114-94-4 CH$LINK: INCHIKEY FLYPZWDELZKIOY-UHFFFAOYSA-O +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011861.txt b/BAFG/MSBNK-BAFG-CSL23111011861.txt index b421041ac5a..ed3708045d6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011861.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011861.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)[P+](CCC(=O)O)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C21H19O2P/c22-21(23)16-17-24(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-15H,16-17H2/p+1 CH$LINK: CAS 51114-94-4 CH$LINK: INCHIKEY FLYPZWDELZKIOY-UHFFFAOYSA-O +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011862.txt b/BAFG/MSBNK-BAFG-CSL23111011862.txt index 2f8098f842f..6521d6450dd 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011862.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011862.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)[P+](CCC(=O)O)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C21H19O2P/c22-21(23)16-17-24(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-15H,16-17H2/p+1 CH$LINK: CAS 51114-94-4 CH$LINK: INCHIKEY FLYPZWDELZKIOY-UHFFFAOYSA-O +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011863.txt b/BAFG/MSBNK-BAFG-CSL23111011863.txt index d8e6e62d55b..7f6747cd1c5 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011863.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011863.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)[P+](CCC(=O)O)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C21H19O2P/c22-21(23)16-17-24(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-15H,16-17H2/p+1 CH$LINK: CAS 51114-94-4 CH$LINK: INCHIKEY FLYPZWDELZKIOY-UHFFFAOYSA-O +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011864.txt b/BAFG/MSBNK-BAFG-CSL23111011864.txt index 466a332730c..3a94ae6c77b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011864.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011864.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)[P+](CCC(=O)O)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C21H19O2P/c22-21(23)16-17-24(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-15H,16-17H2/p+1 CH$LINK: CAS 51114-94-4 CH$LINK: INCHIKEY FLYPZWDELZKIOY-UHFFFAOYSA-O +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011865.txt b/BAFG/MSBNK-BAFG-CSL23111011865.txt index 0805ecadafa..76bd1021426 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011865.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011865.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)[P+](CCC(=O)O)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C21H19O2P/c22-21(23)16-17-24(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-15H,16-17H2/p+1 CH$LINK: CAS 51114-94-4 CH$LINK: INCHIKEY FLYPZWDELZKIOY-UHFFFAOYSA-O +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011866.txt b/BAFG/MSBNK-BAFG-CSL23111011866.txt index a9d57e805d0..071aa23cb65 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011866.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011866.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)[P+](CCC(=O)O)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C21H19O2P/c22-21(23)16-17-24(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-15H,16-17H2/p+1 CH$LINK: CAS 51114-94-4 CH$LINK: INCHIKEY FLYPZWDELZKIOY-UHFFFAOYSA-O +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011867.txt b/BAFG/MSBNK-BAFG-CSL23111011867.txt index 9c9381c6a16..d3cd1333c7b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011867.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011867.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)[P+](CCC(=O)O)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C21H19O2P/c22-21(23)16-17-24(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-15H,16-17H2/p+1 CH$LINK: CAS 51114-94-4 CH$LINK: INCHIKEY FLYPZWDELZKIOY-UHFFFAOYSA-O +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011868.txt b/BAFG/MSBNK-BAFG-CSL23111011868.txt index aa96e9c7ce0..99d58424814 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011868.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011868.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)[P+](CCC(=O)O)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C21H19O2P/c22-21(23)16-17-24(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-15H,16-17H2/p+1 CH$LINK: CAS 51114-94-4 CH$LINK: INCHIKEY FLYPZWDELZKIOY-UHFFFAOYSA-O +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011869.txt b/BAFG/MSBNK-BAFG-CSL23111011869.txt index 3f9ba9509aa..695d4ac9812 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011869.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011869.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)[P+](CCC(=O)O)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C21H19O2P/c22-21(23)16-17-24(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-15H,16-17H2/p+1 CH$LINK: CAS 51114-94-4 CH$LINK: INCHIKEY FLYPZWDELZKIOY-UHFFFAOYSA-O +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011870.txt b/BAFG/MSBNK-BAFG-CSL23111011870.txt index d0ad84adc60..5788128a1d8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011870.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011870.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)[P+](CCC(=O)O)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C21H19O2P/c22-21(23)16-17-24(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-15H,16-17H2/p+1 CH$LINK: CAS 51114-94-4 CH$LINK: INCHIKEY FLYPZWDELZKIOY-UHFFFAOYSA-O +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011871.txt b/BAFG/MSBNK-BAFG-CSL23111011871.txt index 5440384b858..6d0fb926b63 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011871.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011871.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)[P+](CCC(=O)O)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C21H19O2P/c22-21(23)16-17-24(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-15H,16-17H2/p+1 CH$LINK: CAS 51114-94-4 CH$LINK: INCHIKEY FLYPZWDELZKIOY-UHFFFAOYSA-O +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011872.txt b/BAFG/MSBNK-BAFG-CSL23111011872.txt index a3be9681ca5..df9a5929a1a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011872.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011872.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)[P+](CCC(=O)O)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C21H19O2P/c22-21(23)16-17-24(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-15H,16-17H2/p+1 CH$LINK: CAS 51114-94-4 CH$LINK: INCHIKEY FLYPZWDELZKIOY-UHFFFAOYSA-O +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011873.txt b/BAFG/MSBNK-BAFG-CSL23111011873.txt index 3661c3e702c..4b8e715ff1b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011873.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011873.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)[P+](CCC(=O)O)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C21H19O2P/c22-21(23)16-17-24(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-15H,16-17H2/p+1 CH$LINK: CAS 51114-94-4 CH$LINK: INCHIKEY FLYPZWDELZKIOY-UHFFFAOYSA-O +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011874.txt b/BAFG/MSBNK-BAFG-CSL23111011874.txt index 446d201fd1d..6a1ce2a8754 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011874.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011874.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCC[N+](C)(C)C CH$IUPAC: InChI=1S/C15H34N/c1-5-6-7-8-9-10-11-12-13-14-15-16(2,3)4/h5-15H2,1-4H3/q+1 CH$LINK: CAS 10182-91-9 CH$LINK: INCHIKEY VICYBMUVWHJEFT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011875.txt b/BAFG/MSBNK-BAFG-CSL23111011875.txt index b1c6f65fd0f..580acae6e9b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011875.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011875.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCC[N+](C)(C)C CH$IUPAC: InChI=1S/C15H34N/c1-5-6-7-8-9-10-11-12-13-14-15-16(2,3)4/h5-15H2,1-4H3/q+1 CH$LINK: CAS 10182-91-9 CH$LINK: INCHIKEY VICYBMUVWHJEFT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011876.txt b/BAFG/MSBNK-BAFG-CSL23111011876.txt index 4e58be06adc..a787de10a09 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011876.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011876.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCC[N+](C)(C)C CH$IUPAC: InChI=1S/C15H34N/c1-5-6-7-8-9-10-11-12-13-14-15-16(2,3)4/h5-15H2,1-4H3/q+1 CH$LINK: CAS 10182-91-9 CH$LINK: INCHIKEY VICYBMUVWHJEFT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011877.txt b/BAFG/MSBNK-BAFG-CSL23111011877.txt index b1a2bb93724..c82fd347db0 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011877.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011877.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCC[N+](C)(C)C CH$IUPAC: InChI=1S/C15H34N/c1-5-6-7-8-9-10-11-12-13-14-15-16(2,3)4/h5-15H2,1-4H3/q+1 CH$LINK: CAS 10182-91-9 CH$LINK: INCHIKEY VICYBMUVWHJEFT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011878.txt b/BAFG/MSBNK-BAFG-CSL23111011878.txt index fea00ae1009..98038620c03 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011878.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011878.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCC[N+](C)(C)C CH$IUPAC: InChI=1S/C15H34N/c1-5-6-7-8-9-10-11-12-13-14-15-16(2,3)4/h5-15H2,1-4H3/q+1 CH$LINK: CAS 10182-91-9 CH$LINK: INCHIKEY VICYBMUVWHJEFT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011879.txt b/BAFG/MSBNK-BAFG-CSL23111011879.txt index 30a6c3ebac3..165223df5b8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011879.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011879.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCC[N+](C)(C)C CH$IUPAC: InChI=1S/C15H34N/c1-5-6-7-8-9-10-11-12-13-14-15-16(2,3)4/h5-15H2,1-4H3/q+1 CH$LINK: CAS 10182-91-9 CH$LINK: INCHIKEY VICYBMUVWHJEFT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011880.txt b/BAFG/MSBNK-BAFG-CSL23111011880.txt index bc2b7af0cd1..b8067f06076 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011880.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011880.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCC[N+](C)(C)C CH$IUPAC: InChI=1S/C15H34N/c1-5-6-7-8-9-10-11-12-13-14-15-16(2,3)4/h5-15H2,1-4H3/q+1 CH$LINK: CAS 10182-91-9 CH$LINK: INCHIKEY VICYBMUVWHJEFT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011881.txt b/BAFG/MSBNK-BAFG-CSL23111011881.txt index 3f24eab1fd0..c90a6c348be 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011881.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011881.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCC[N+](C)(C)C CH$IUPAC: InChI=1S/C15H34N/c1-5-6-7-8-9-10-11-12-13-14-15-16(2,3)4/h5-15H2,1-4H3/q+1 CH$LINK: CAS 10182-91-9 CH$LINK: INCHIKEY VICYBMUVWHJEFT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011882.txt b/BAFG/MSBNK-BAFG-CSL23111011882.txt index 5af75002789..0af07ddfad3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011882.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011882.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCC[N+](C)(C)C CH$IUPAC: InChI=1S/C15H34N/c1-5-6-7-8-9-10-11-12-13-14-15-16(2,3)4/h5-15H2,1-4H3/q+1 CH$LINK: CAS 10182-91-9 CH$LINK: INCHIKEY VICYBMUVWHJEFT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011883.txt b/BAFG/MSBNK-BAFG-CSL23111011883.txt index a5b3caabb0d..91fe393ef27 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011883.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011883.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCC[N+](C)(C)C CH$IUPAC: InChI=1S/C15H34N/c1-5-6-7-8-9-10-11-12-13-14-15-16(2,3)4/h5-15H2,1-4H3/q+1 CH$LINK: CAS 10182-91-9 CH$LINK: INCHIKEY VICYBMUVWHJEFT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011884.txt b/BAFG/MSBNK-BAFG-CSL23111011884.txt index d4d22c1f643..79bdf268b90 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011884.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011884.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCC[N+](C)(C)C CH$IUPAC: InChI=1S/C15H34N/c1-5-6-7-8-9-10-11-12-13-14-15-16(2,3)4/h5-15H2,1-4H3/q+1 CH$LINK: CAS 10182-91-9 CH$LINK: INCHIKEY VICYBMUVWHJEFT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011885.txt b/BAFG/MSBNK-BAFG-CSL23111011885.txt index 61347c41d02..50a62db18a7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011885.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011885.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCC[N+](C)(C)C CH$IUPAC: InChI=1S/C15H34N/c1-5-6-7-8-9-10-11-12-13-14-15-16(2,3)4/h5-15H2,1-4H3/q+1 CH$LINK: CAS 10182-91-9 CH$LINK: INCHIKEY VICYBMUVWHJEFT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011886.txt b/BAFG/MSBNK-BAFG-CSL23111011886.txt index 3c0f1709137..486588d56ed 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011886.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011886.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCC[N+](C)(C)C CH$IUPAC: InChI=1S/C15H34N/c1-5-6-7-8-9-10-11-12-13-14-15-16(2,3)4/h5-15H2,1-4H3/q+1 CH$LINK: CAS 10182-91-9 CH$LINK: INCHIKEY VICYBMUVWHJEFT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011887.txt b/BAFG/MSBNK-BAFG-CSL23111011887.txt index 3bf58077d30..79c1104bc0d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011887.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011887.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCC[N+](C)(C)C CH$IUPAC: InChI=1S/C15H34N/c1-5-6-7-8-9-10-11-12-13-14-15-16(2,3)4/h5-15H2,1-4H3/q+1 CH$LINK: CAS 10182-91-9 CH$LINK: INCHIKEY VICYBMUVWHJEFT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011888.txt b/BAFG/MSBNK-BAFG-CSL23111011888.txt index 7eede7ae4f4..ee747a3fa6b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011888.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011888.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCC[N+](C)(C)C CH$IUPAC: InChI=1S/C15H34N/c1-5-6-7-8-9-10-11-12-13-14-15-16(2,3)4/h5-15H2,1-4H3/q+1 CH$LINK: CAS 10182-91-9 CH$LINK: INCHIKEY VICYBMUVWHJEFT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011889.txt b/BAFG/MSBNK-BAFG-CSL23111011889.txt index 889b2a61a73..64fe95212e6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011889.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011889.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCC[N+](C)(C)C CH$IUPAC: InChI=1S/C15H34N/c1-5-6-7-8-9-10-11-12-13-14-15-16(2,3)4/h5-15H2,1-4H3/q+1 CH$LINK: CAS 10182-91-9 CH$LINK: INCHIKEY VICYBMUVWHJEFT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011890.txt b/BAFG/MSBNK-BAFG-CSL23111011890.txt index ef31317e125..009ad9ea31d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011890.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011890.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)[P+](CCCCC(=O)O)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C23H23O2P/c24-23(25)18-10-11-19-26(20-12-4-1-5-13-20,21-14-6-2-7-15-21)22-16-8-3-9-17-22/h1-9,12-17H,10-11,18-19H2/p+1 CH$LINK: CAS 17814-85-6 CH$LINK: INCHIKEY CPVNCBJFUQQXSU-UHFFFAOYSA-O +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011891.txt b/BAFG/MSBNK-BAFG-CSL23111011891.txt index 5b60795a89e..ff805c22b32 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011891.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011891.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)[P+](CCCCC(=O)O)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C23H23O2P/c24-23(25)18-10-11-19-26(20-12-4-1-5-13-20,21-14-6-2-7-15-21)22-16-8-3-9-17-22/h1-9,12-17H,10-11,18-19H2/p+1 CH$LINK: CAS 17814-85-6 CH$LINK: INCHIKEY CPVNCBJFUQQXSU-UHFFFAOYSA-O +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011892.txt b/BAFG/MSBNK-BAFG-CSL23111011892.txt index 73bcfaac97a..f433054eefe 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011892.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011892.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)[P+](CCCCC(=O)O)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C23H23O2P/c24-23(25)18-10-11-19-26(20-12-4-1-5-13-20,21-14-6-2-7-15-21)22-16-8-3-9-17-22/h1-9,12-17H,10-11,18-19H2/p+1 CH$LINK: CAS 17814-85-6 CH$LINK: INCHIKEY CPVNCBJFUQQXSU-UHFFFAOYSA-O +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011893.txt b/BAFG/MSBNK-BAFG-CSL23111011893.txt index e367106a5ff..12715b747ed 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011893.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011893.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)[P+](CCCCC(=O)O)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C23H23O2P/c24-23(25)18-10-11-19-26(20-12-4-1-5-13-20,21-14-6-2-7-15-21)22-16-8-3-9-17-22/h1-9,12-17H,10-11,18-19H2/p+1 CH$LINK: CAS 17814-85-6 CH$LINK: INCHIKEY CPVNCBJFUQQXSU-UHFFFAOYSA-O +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011894.txt b/BAFG/MSBNK-BAFG-CSL23111011894.txt index 26a6c7fbbc8..3d665482401 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011894.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011894.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)[P+](CCCCC(=O)O)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C23H23O2P/c24-23(25)18-10-11-19-26(20-12-4-1-5-13-20,21-14-6-2-7-15-21)22-16-8-3-9-17-22/h1-9,12-17H,10-11,18-19H2/p+1 CH$LINK: CAS 17814-85-6 CH$LINK: INCHIKEY CPVNCBJFUQQXSU-UHFFFAOYSA-O +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011895.txt b/BAFG/MSBNK-BAFG-CSL23111011895.txt index b42d64286e6..a2dc165c412 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011895.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011895.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)[P+](CCCCC(=O)O)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C23H23O2P/c24-23(25)18-10-11-19-26(20-12-4-1-5-13-20,21-14-6-2-7-15-21)22-16-8-3-9-17-22/h1-9,12-17H,10-11,18-19H2/p+1 CH$LINK: CAS 17814-85-6 CH$LINK: INCHIKEY CPVNCBJFUQQXSU-UHFFFAOYSA-O +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011896.txt b/BAFG/MSBNK-BAFG-CSL23111011896.txt index 0400fda5912..214ed6a8227 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011896.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011896.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)[P+](CCCCC(=O)O)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C23H23O2P/c24-23(25)18-10-11-19-26(20-12-4-1-5-13-20,21-14-6-2-7-15-21)22-16-8-3-9-17-22/h1-9,12-17H,10-11,18-19H2/p+1 CH$LINK: CAS 17814-85-6 CH$LINK: INCHIKEY CPVNCBJFUQQXSU-UHFFFAOYSA-O +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011897.txt b/BAFG/MSBNK-BAFG-CSL23111011897.txt index 663bb94c29d..d4ad80c549b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011897.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011897.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)[P+](CCCCC(=O)O)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C23H23O2P/c24-23(25)18-10-11-19-26(20-12-4-1-5-13-20,21-14-6-2-7-15-21)22-16-8-3-9-17-22/h1-9,12-17H,10-11,18-19H2/p+1 CH$LINK: CAS 17814-85-6 CH$LINK: INCHIKEY CPVNCBJFUQQXSU-UHFFFAOYSA-O +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011898.txt b/BAFG/MSBNK-BAFG-CSL23111011898.txt index 8848ffeee49..bd19e0d63b4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011898.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011898.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)[P+](CCCCC(=O)O)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C23H23O2P/c24-23(25)18-10-11-19-26(20-12-4-1-5-13-20,21-14-6-2-7-15-21)22-16-8-3-9-17-22/h1-9,12-17H,10-11,18-19H2/p+1 CH$LINK: CAS 17814-85-6 CH$LINK: INCHIKEY CPVNCBJFUQQXSU-UHFFFAOYSA-O +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011899.txt b/BAFG/MSBNK-BAFG-CSL23111011899.txt index 8859c0c22ae..a7424b41e6d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011899.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011899.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)[P+](CCCCC(=O)O)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C23H23O2P/c24-23(25)18-10-11-19-26(20-12-4-1-5-13-20,21-14-6-2-7-15-21)22-16-8-3-9-17-22/h1-9,12-17H,10-11,18-19H2/p+1 CH$LINK: CAS 17814-85-6 CH$LINK: INCHIKEY CPVNCBJFUQQXSU-UHFFFAOYSA-O +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011900.txt b/BAFG/MSBNK-BAFG-CSL23111011900.txt index c3e32aac120..cd7f20cfac9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011900.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011900.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)[P+](CCCCC(=O)O)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C23H23O2P/c24-23(25)18-10-11-19-26(20-12-4-1-5-13-20,21-14-6-2-7-15-21)22-16-8-3-9-17-22/h1-9,12-17H,10-11,18-19H2/p+1 CH$LINK: CAS 17814-85-6 CH$LINK: INCHIKEY CPVNCBJFUQQXSU-UHFFFAOYSA-O +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011901.txt b/BAFG/MSBNK-BAFG-CSL23111011901.txt index 5ce487143a5..802fe875d0a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011901.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011901.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)[P+](CCCCC(=O)O)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C23H23O2P/c24-23(25)18-10-11-19-26(20-12-4-1-5-13-20,21-14-6-2-7-15-21)22-16-8-3-9-17-22/h1-9,12-17H,10-11,18-19H2/p+1 CH$LINK: CAS 17814-85-6 CH$LINK: INCHIKEY CPVNCBJFUQQXSU-UHFFFAOYSA-O +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011902.txt b/BAFG/MSBNK-BAFG-CSL23111011902.txt index bc01a5ea70a..c6e8d73b2db 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011902.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011902.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)[P+](CCCCC(=O)O)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C23H23O2P/c24-23(25)18-10-11-19-26(20-12-4-1-5-13-20,21-14-6-2-7-15-21)22-16-8-3-9-17-22/h1-9,12-17H,10-11,18-19H2/p+1 CH$LINK: CAS 17814-85-6 CH$LINK: INCHIKEY CPVNCBJFUQQXSU-UHFFFAOYSA-O +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011903.txt b/BAFG/MSBNK-BAFG-CSL23111011903.txt index 5244dc19bfe..e289256619f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011903.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011903.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)[P+](CCCCC(=O)O)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C23H23O2P/c24-23(25)18-10-11-19-26(20-12-4-1-5-13-20,21-14-6-2-7-15-21)22-16-8-3-9-17-22/h1-9,12-17H,10-11,18-19H2/p+1 CH$LINK: CAS 17814-85-6 CH$LINK: INCHIKEY CPVNCBJFUQQXSU-UHFFFAOYSA-O +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011904.txt b/BAFG/MSBNK-BAFG-CSL23111011904.txt index d42abbed999..dfa280f0507 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011904.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011904.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)[P+](CCCCC(=O)O)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C23H23O2P/c24-23(25)18-10-11-19-26(20-12-4-1-5-13-20,21-14-6-2-7-15-21)22-16-8-3-9-17-22/h1-9,12-17H,10-11,18-19H2/p+1 CH$LINK: CAS 17814-85-6 CH$LINK: INCHIKEY CPVNCBJFUQQXSU-UHFFFAOYSA-O +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011905.txt b/BAFG/MSBNK-BAFG-CSL23111011905.txt index a06da2b8486..0129043c75c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011905.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011905.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)[P+](CCCCC(=O)O)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C23H23O2P/c24-23(25)18-10-11-19-26(20-12-4-1-5-13-20,21-14-6-2-7-15-21)22-16-8-3-9-17-22/h1-9,12-17H,10-11,18-19H2/p+1 CH$LINK: CAS 17814-85-6 CH$LINK: INCHIKEY CPVNCBJFUQQXSU-UHFFFAOYSA-O +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011906.txt b/BAFG/MSBNK-BAFG-CSL23111011906.txt index d119e5a3656..c99b3ed49b2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011906.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011906.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C21H22P/c1-18(2)22(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21/h3-18H,1-2H3/q+1 CH$LINK: CAS 24470-78-8 CH$LINK: INCHIKEY PXIMQGSMXJFQOF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011907.txt b/BAFG/MSBNK-BAFG-CSL23111011907.txt index 87d01c7e39d..31b898f721b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011907.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011907.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C21H22P/c1-18(2)22(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21/h3-18H,1-2H3/q+1 CH$LINK: CAS 24470-78-8 CH$LINK: INCHIKEY PXIMQGSMXJFQOF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011908.txt b/BAFG/MSBNK-BAFG-CSL23111011908.txt index a7bdf04da03..7565d927746 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011908.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011908.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C21H22P/c1-18(2)22(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21/h3-18H,1-2H3/q+1 CH$LINK: CAS 24470-78-8 CH$LINK: INCHIKEY PXIMQGSMXJFQOF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011909.txt b/BAFG/MSBNK-BAFG-CSL23111011909.txt index dfcebf88c27..986024ad8f9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011909.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011909.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C21H22P/c1-18(2)22(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21/h3-18H,1-2H3/q+1 CH$LINK: CAS 24470-78-8 CH$LINK: INCHIKEY PXIMQGSMXJFQOF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011910.txt b/BAFG/MSBNK-BAFG-CSL23111011910.txt index b422216fca6..d719ed769b4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011910.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011910.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C21H22P/c1-18(2)22(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21/h3-18H,1-2H3/q+1 CH$LINK: CAS 24470-78-8 CH$LINK: INCHIKEY PXIMQGSMXJFQOF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011911.txt b/BAFG/MSBNK-BAFG-CSL23111011911.txt index 59e61ad95a7..379655d6dc1 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011911.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011911.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C21H22P/c1-18(2)22(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21/h3-18H,1-2H3/q+1 CH$LINK: CAS 24470-78-8 CH$LINK: INCHIKEY PXIMQGSMXJFQOF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011912.txt b/BAFG/MSBNK-BAFG-CSL23111011912.txt index 83fa479cda5..cb14b2fa128 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011912.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011912.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C21H22P/c1-18(2)22(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21/h3-18H,1-2H3/q+1 CH$LINK: CAS 24470-78-8 CH$LINK: INCHIKEY PXIMQGSMXJFQOF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011913.txt b/BAFG/MSBNK-BAFG-CSL23111011913.txt index b6a17c4dd20..9d316489820 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011913.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011913.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C21H22P/c1-18(2)22(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21/h3-18H,1-2H3/q+1 CH$LINK: CAS 24470-78-8 CH$LINK: INCHIKEY PXIMQGSMXJFQOF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011914.txt b/BAFG/MSBNK-BAFG-CSL23111011914.txt index 07ddac65ee6..e2f356b3712 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011914.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011914.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C21H22P/c1-18(2)22(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21/h3-18H,1-2H3/q+1 CH$LINK: CAS 24470-78-8 CH$LINK: INCHIKEY PXIMQGSMXJFQOF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011915.txt b/BAFG/MSBNK-BAFG-CSL23111011915.txt index f7defcc323d..28eb5897842 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011915.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011915.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C21H22P/c1-18(2)22(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21/h3-18H,1-2H3/q+1 CH$LINK: CAS 24470-78-8 CH$LINK: INCHIKEY PXIMQGSMXJFQOF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011916.txt b/BAFG/MSBNK-BAFG-CSL23111011916.txt index b2a79fcd6a0..19e67fad711 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011916.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011916.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C21H22P/c1-18(2)22(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21/h3-18H,1-2H3/q+1 CH$LINK: CAS 24470-78-8 CH$LINK: INCHIKEY PXIMQGSMXJFQOF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011917.txt b/BAFG/MSBNK-BAFG-CSL23111011917.txt index 136543bea51..e161d63871d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011917.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011917.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C21H22P/c1-18(2)22(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21/h3-18H,1-2H3/q+1 CH$LINK: CAS 24470-78-8 CH$LINK: INCHIKEY PXIMQGSMXJFQOF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011918.txt b/BAFG/MSBNK-BAFG-CSL23111011918.txt index e969d78beda..0e573702c10 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011918.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011918.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C21H22P/c1-18(2)22(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21/h3-18H,1-2H3/q+1 CH$LINK: CAS 24470-78-8 CH$LINK: INCHIKEY PXIMQGSMXJFQOF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011919.txt b/BAFG/MSBNK-BAFG-CSL23111011919.txt index 7a0d72a9b1c..7c73ba532df 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011919.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011919.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C21H22P/c1-18(2)22(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21/h3-18H,1-2H3/q+1 CH$LINK: CAS 24470-78-8 CH$LINK: INCHIKEY PXIMQGSMXJFQOF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011920.txt b/BAFG/MSBNK-BAFG-CSL23111011920.txt index cf25355795f..e73f473c51e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011920.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011920.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C21H22P/c1-18(2)22(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21/h3-18H,1-2H3/q+1 CH$LINK: CAS 24470-78-8 CH$LINK: INCHIKEY PXIMQGSMXJFQOF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011921.txt b/BAFG/MSBNK-BAFG-CSL23111011921.txt index 76e300d6724..b4d5c1c0b1d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011921.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011921.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C21H22P/c1-18(2)22(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21/h3-18H,1-2H3/q+1 CH$LINK: CAS 24470-78-8 CH$LINK: INCHIKEY PXIMQGSMXJFQOF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011922.txt b/BAFG/MSBNK-BAFG-CSL23111011922.txt index 07a0583b30c..2d3c688fae1 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011922.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011922.txt @@ -15,6 +15,7 @@ CH$SMILES: c1ccc2c(c1)c(=O)c3cccc(c3[nH]2)C(=O)O CH$IUPAC: InChI=1S/C14H9NO3/c16-13-8-4-1-2-7-11(8)15-12-9(13)5-3-6-10(12)14(17)18/h1-7H,(H,15,16)(H,17,18) CH$LINK: CAS 24782-64-7 CH$LINK: INCHIKEY BATAOFZEDHPRTM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001908; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Benzoquinolines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011923.txt b/BAFG/MSBNK-BAFG-CSL23111011923.txt index e74877a2881..f6989079efa 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011923.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011923.txt @@ -15,6 +15,7 @@ CH$SMILES: c1ccc2c(c1)c(=O)c3cccc(c3[nH]2)C(=O)O CH$IUPAC: InChI=1S/C14H9NO3/c16-13-8-4-1-2-7-11(8)15-12-9(13)5-3-6-10(12)14(17)18/h1-7H,(H,15,16)(H,17,18) CH$LINK: CAS 24782-64-7 CH$LINK: INCHIKEY BATAOFZEDHPRTM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001908; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Benzoquinolines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011924.txt b/BAFG/MSBNK-BAFG-CSL23111011924.txt index dee968feb6e..05881b7d93f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011924.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011924.txt @@ -15,6 +15,7 @@ CH$SMILES: c1ccc2c(c1)c(=O)c3cccc(c3[nH]2)C(=O)O CH$IUPAC: InChI=1S/C14H9NO3/c16-13-8-4-1-2-7-11(8)15-12-9(13)5-3-6-10(12)14(17)18/h1-7H,(H,15,16)(H,17,18) CH$LINK: CAS 24782-64-7 CH$LINK: INCHIKEY BATAOFZEDHPRTM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001908; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Benzoquinolines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011925.txt b/BAFG/MSBNK-BAFG-CSL23111011925.txt index ef633a0227a..95a8e3f107c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011925.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011925.txt @@ -15,6 +15,7 @@ CH$SMILES: c1ccc2c(c1)c(=O)c3cccc(c3[nH]2)C(=O)O CH$IUPAC: InChI=1S/C14H9NO3/c16-13-8-4-1-2-7-11(8)15-12-9(13)5-3-6-10(12)14(17)18/h1-7H,(H,15,16)(H,17,18) CH$LINK: CAS 24782-64-7 CH$LINK: INCHIKEY BATAOFZEDHPRTM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001908; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Benzoquinolines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011926.txt b/BAFG/MSBNK-BAFG-CSL23111011926.txt index 60c0fd75617..446fd66d5ce 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011926.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011926.txt @@ -15,6 +15,7 @@ CH$SMILES: c1ccc2c(c1)c(=O)c3cccc(c3[nH]2)C(=O)O CH$IUPAC: InChI=1S/C14H9NO3/c16-13-8-4-1-2-7-11(8)15-12-9(13)5-3-6-10(12)14(17)18/h1-7H,(H,15,16)(H,17,18) CH$LINK: CAS 24782-64-7 CH$LINK: INCHIKEY BATAOFZEDHPRTM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001908; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Benzoquinolines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011927.txt b/BAFG/MSBNK-BAFG-CSL23111011927.txt index 86d0f05889f..b1c6e4bb17c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011927.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011927.txt @@ -15,6 +15,7 @@ CH$SMILES: c1ccc2c(c1)c(=O)c3cccc(c3[nH]2)C(=O)O CH$IUPAC: InChI=1S/C14H9NO3/c16-13-8-4-1-2-7-11(8)15-12-9(13)5-3-6-10(12)14(17)18/h1-7H,(H,15,16)(H,17,18) CH$LINK: CAS 24782-64-7 CH$LINK: INCHIKEY BATAOFZEDHPRTM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001908; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Benzoquinolines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011928.txt b/BAFG/MSBNK-BAFG-CSL23111011928.txt index b2ab2d255b4..6833d255233 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011928.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011928.txt @@ -15,6 +15,7 @@ CH$SMILES: c1ccc2c(c1)c(=O)c3cccc(c3[nH]2)C(=O)O CH$IUPAC: InChI=1S/C14H9NO3/c16-13-8-4-1-2-7-11(8)15-12-9(13)5-3-6-10(12)14(17)18/h1-7H,(H,15,16)(H,17,18) CH$LINK: CAS 24782-64-7 CH$LINK: INCHIKEY BATAOFZEDHPRTM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001908; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Benzoquinolines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011929.txt b/BAFG/MSBNK-BAFG-CSL23111011929.txt index 2c7b0f19e2d..a4ea23721f2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011929.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011929.txt @@ -15,6 +15,7 @@ CH$SMILES: c1ccc2c(c1)c(=O)c3cccc(c3[nH]2)C(=O)O CH$IUPAC: InChI=1S/C14H9NO3/c16-13-8-4-1-2-7-11(8)15-12-9(13)5-3-6-10(12)14(17)18/h1-7H,(H,15,16)(H,17,18) CH$LINK: CAS 24782-64-7 CH$LINK: INCHIKEY BATAOFZEDHPRTM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001908; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Benzoquinolines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011930.txt b/BAFG/MSBNK-BAFG-CSL23111011930.txt index f83a67a050f..962be3e4654 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011930.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011930.txt @@ -15,6 +15,7 @@ CH$SMILES: c1ccc2c(c1)c(=O)c3cccc(c3[nH]2)C(=O)O CH$IUPAC: InChI=1S/C14H9NO3/c16-13-8-4-1-2-7-11(8)15-12-9(13)5-3-6-10(12)14(17)18/h1-7H,(H,15,16)(H,17,18) CH$LINK: CAS 24782-64-7 CH$LINK: INCHIKEY BATAOFZEDHPRTM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001908; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Benzoquinolines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011931.txt b/BAFG/MSBNK-BAFG-CSL23111011931.txt index f62fdf16c67..0393066ce6d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011931.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011931.txt @@ -15,6 +15,7 @@ CH$SMILES: c1ccc2c(c1)c(=O)c3cccc(c3[nH]2)C(=O)O CH$IUPAC: InChI=1S/C14H9NO3/c16-13-8-4-1-2-7-11(8)15-12-9(13)5-3-6-10(12)14(17)18/h1-7H,(H,15,16)(H,17,18) CH$LINK: CAS 24782-64-7 CH$LINK: INCHIKEY BATAOFZEDHPRTM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001908; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Benzoquinolines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011932.txt b/BAFG/MSBNK-BAFG-CSL23111011932.txt index 19dce864ffb..27b06dea54b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011932.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011932.txt @@ -15,6 +15,7 @@ CH$SMILES: c1ccc2c(c1)c(=O)c3cccc(c3[nH]2)C(=O)O CH$IUPAC: InChI=1S/C14H9NO3/c16-13-8-4-1-2-7-11(8)15-12-9(13)5-3-6-10(12)14(17)18/h1-7H,(H,15,16)(H,17,18) CH$LINK: CAS 24782-64-7 CH$LINK: INCHIKEY BATAOFZEDHPRTM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001908; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Benzoquinolines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011933.txt b/BAFG/MSBNK-BAFG-CSL23111011933.txt index d07cd7289cc..325800e3644 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011933.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011933.txt @@ -15,6 +15,7 @@ CH$SMILES: c1ccc2c(c1)c(=O)c3cccc(c3[nH]2)C(=O)O CH$IUPAC: InChI=1S/C14H9NO3/c16-13-8-4-1-2-7-11(8)15-12-9(13)5-3-6-10(12)14(17)18/h1-7H,(H,15,16)(H,17,18) CH$LINK: CAS 24782-64-7 CH$LINK: INCHIKEY BATAOFZEDHPRTM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001908; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Benzoquinolines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011934.txt b/BAFG/MSBNK-BAFG-CSL23111011934.txt index 6d1555edc98..bd2524ee2ae 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011934.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011934.txt @@ -15,6 +15,7 @@ CH$SMILES: c1ccc2c(c1)c(=O)c3cccc(c3[nH]2)C(=O)O CH$IUPAC: InChI=1S/C14H9NO3/c16-13-8-4-1-2-7-11(8)15-12-9(13)5-3-6-10(12)14(17)18/h1-7H,(H,15,16)(H,17,18) CH$LINK: CAS 24782-64-7 CH$LINK: INCHIKEY BATAOFZEDHPRTM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001908; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Benzoquinolines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011935.txt b/BAFG/MSBNK-BAFG-CSL23111011935.txt index 77034884fcd..19fabbfab6f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011935.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011935.txt @@ -15,6 +15,7 @@ CH$SMILES: C(=O)(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)O CH$IUPAC: InChI=1S/C6HF11O2/c7-2(8,1(18)19)3(9,10)4(11,12)5(13,14)6(15,16)17/h(H,18,19) CH$LINK: CAS 307-24-4 CH$LINK: INCHIKEY PXUULQAPEKKVAH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001027; Organic compounds; Organohalogen compounds; Alkyl halides; Alkyl fluorides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011936.txt b/BAFG/MSBNK-BAFG-CSL23111011936.txt index b7eda512a86..4abe3a4b314 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011936.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011936.txt @@ -15,6 +15,7 @@ CH$SMILES: C(=O)(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)O CH$IUPAC: InChI=1S/C6HF11O2/c7-2(8,1(18)19)3(9,10)4(11,12)5(13,14)6(15,16)17/h(H,18,19) CH$LINK: CAS 307-24-4 CH$LINK: INCHIKEY PXUULQAPEKKVAH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001027; Organic compounds; Organohalogen compounds; Alkyl halides; Alkyl fluorides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011937.txt b/BAFG/MSBNK-BAFG-CSL23111011937.txt index 44e1b786a57..171c2abe1b9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011937.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011937.txt @@ -15,6 +15,7 @@ CH$SMILES: C(=O)(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)O CH$IUPAC: InChI=1S/C6HF11O2/c7-2(8,1(18)19)3(9,10)4(11,12)5(13,14)6(15,16)17/h(H,18,19) CH$LINK: CAS 307-24-4 CH$LINK: INCHIKEY PXUULQAPEKKVAH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001027; Organic compounds; Organohalogen compounds; Alkyl halides; Alkyl fluorides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011938.txt b/BAFG/MSBNK-BAFG-CSL23111011938.txt index 547468b8db0..31e40f6a07d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011938.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011938.txt @@ -15,6 +15,7 @@ CH$SMILES: C(=O)(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)O CH$IUPAC: InChI=1S/C6HF11O2/c7-2(8,1(18)19)3(9,10)4(11,12)5(13,14)6(15,16)17/h(H,18,19) CH$LINK: CAS 307-24-4 CH$LINK: INCHIKEY PXUULQAPEKKVAH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001027; Organic compounds; Organohalogen compounds; Alkyl halides; Alkyl fluorides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011939.txt b/BAFG/MSBNK-BAFG-CSL23111011939.txt index d39a911faaa..14aac4af0c4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011939.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011939.txt @@ -15,6 +15,7 @@ CH$SMILES: C(=O)(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)O CH$IUPAC: InChI=1S/C6HF11O2/c7-2(8,1(18)19)3(9,10)4(11,12)5(13,14)6(15,16)17/h(H,18,19) CH$LINK: CAS 307-24-4 CH$LINK: INCHIKEY PXUULQAPEKKVAH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001027; Organic compounds; Organohalogen compounds; Alkyl halides; Alkyl fluorides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011940.txt b/BAFG/MSBNK-BAFG-CSL23111011940.txt index 711f69089e8..b1b5c83c887 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011940.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011940.txt @@ -15,6 +15,7 @@ CH$SMILES: C(=O)(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)O CH$IUPAC: InChI=1S/C6HF11O2/c7-2(8,1(18)19)3(9,10)4(11,12)5(13,14)6(15,16)17/h(H,18,19) CH$LINK: CAS 307-24-4 CH$LINK: INCHIKEY PXUULQAPEKKVAH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001027; Organic compounds; Organohalogen compounds; Alkyl halides; Alkyl fluorides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011941.txt b/BAFG/MSBNK-BAFG-CSL23111011941.txt index 942fad17f80..6fb90530462 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011941.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011941.txt @@ -15,6 +15,7 @@ CH$SMILES: C(=O)(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)O CH$IUPAC: InChI=1S/C6HF11O2/c7-2(8,1(18)19)3(9,10)4(11,12)5(13,14)6(15,16)17/h(H,18,19) CH$LINK: CAS 307-24-4 CH$LINK: INCHIKEY PXUULQAPEKKVAH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001027; Organic compounds; Organohalogen compounds; Alkyl halides; Alkyl fluorides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011942.txt b/BAFG/MSBNK-BAFG-CSL23111011942.txt index 9b20eb69e5c..ddf5d979a3f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011942.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011942.txt @@ -15,6 +15,7 @@ CH$SMILES: C(=O)(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)O CH$IUPAC: InChI=1S/C6HF11O2/c7-2(8,1(18)19)3(9,10)4(11,12)5(13,14)6(15,16)17/h(H,18,19) CH$LINK: CAS 307-24-4 CH$LINK: INCHIKEY PXUULQAPEKKVAH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001027; Organic compounds; Organohalogen compounds; Alkyl halides; Alkyl fluorides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011943.txt b/BAFG/MSBNK-BAFG-CSL23111011943.txt index 31227667f4d..44b9ae64d98 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011943.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011943.txt @@ -15,6 +15,7 @@ CH$SMILES: C(=O)(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)O CH$IUPAC: InChI=1S/C6HF11O2/c7-2(8,1(18)19)3(9,10)4(11,12)5(13,14)6(15,16)17/h(H,18,19) CH$LINK: CAS 307-24-4 CH$LINK: INCHIKEY PXUULQAPEKKVAH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001027; Organic compounds; Organohalogen compounds; Alkyl halides; Alkyl fluorides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011944.txt b/BAFG/MSBNK-BAFG-CSL23111011944.txt index 869dd72a7cb..0b4862b1e6a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011944.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011944.txt @@ -15,6 +15,7 @@ CH$SMILES: C(=O)(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)O CH$IUPAC: InChI=1S/C6HF11O2/c7-2(8,1(18)19)3(9,10)4(11,12)5(13,14)6(15,16)17/h(H,18,19) CH$LINK: CAS 307-24-4 CH$LINK: INCHIKEY PXUULQAPEKKVAH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001027; Organic compounds; Organohalogen compounds; Alkyl halides; Alkyl fluorides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011945.txt b/BAFG/MSBNK-BAFG-CSL23111011945.txt index e9f8d8a0263..e9fba66ce8a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011945.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011945.txt @@ -15,6 +15,7 @@ CH$SMILES: C(=O)(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)O CH$IUPAC: InChI=1S/C6HF11O2/c7-2(8,1(18)19)3(9,10)4(11,12)5(13,14)6(15,16)17/h(H,18,19) CH$LINK: CAS 307-24-4 CH$LINK: INCHIKEY PXUULQAPEKKVAH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001027; Organic compounds; Organohalogen compounds; Alkyl halides; Alkyl fluorides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011946.txt b/BAFG/MSBNK-BAFG-CSL23111011946.txt index 36c850bb421..bc8c92f4c84 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011946.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011946.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)CC2=C(C=CC(=C2)Cl)O CH$IUPAC: InChI=1S/C13H11ClO/c14-12-6-7-13(15)11(9-12)8-10-4-2-1-3-5-10/h1-7,9,15H,8H2 CH$LINK: CAS 120-32-1 CH$LINK: INCHIKEY NCKMMSIFQUPKCK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011947.txt b/BAFG/MSBNK-BAFG-CSL23111011947.txt index 473016059e2..4263e39fc49 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011947.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011947.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)CC2=C(C=CC(=C2)Cl)O CH$IUPAC: InChI=1S/C13H11ClO/c14-12-6-7-13(15)11(9-12)8-10-4-2-1-3-5-10/h1-7,9,15H,8H2 CH$LINK: CAS 120-32-1 CH$LINK: INCHIKEY NCKMMSIFQUPKCK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011948.txt b/BAFG/MSBNK-BAFG-CSL23111011948.txt index 167714dbb26..ca4cb941a7d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011948.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011948.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)CC2=C(C=CC(=C2)Cl)O CH$IUPAC: InChI=1S/C13H11ClO/c14-12-6-7-13(15)11(9-12)8-10-4-2-1-3-5-10/h1-7,9,15H,8H2 CH$LINK: CAS 120-32-1 CH$LINK: INCHIKEY NCKMMSIFQUPKCK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011949.txt b/BAFG/MSBNK-BAFG-CSL23111011949.txt index 84ca01ac4ea..f116a1d2323 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011949.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011949.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)CC2=C(C=CC(=C2)Cl)O CH$IUPAC: InChI=1S/C13H11ClO/c14-12-6-7-13(15)11(9-12)8-10-4-2-1-3-5-10/h1-7,9,15H,8H2 CH$LINK: CAS 120-32-1 CH$LINK: INCHIKEY NCKMMSIFQUPKCK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011950.txt b/BAFG/MSBNK-BAFG-CSL23111011950.txt index b284ab6365c..5b7ab3e4a13 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011950.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011950.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)CC2=C(C=CC(=C2)Cl)O CH$IUPAC: InChI=1S/C13H11ClO/c14-12-6-7-13(15)11(9-12)8-10-4-2-1-3-5-10/h1-7,9,15H,8H2 CH$LINK: CAS 120-32-1 CH$LINK: INCHIKEY NCKMMSIFQUPKCK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011951.txt b/BAFG/MSBNK-BAFG-CSL23111011951.txt index 19522a2c4be..a28242001de 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011951.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011951.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)CC2=C(C=CC(=C2)Cl)O CH$IUPAC: InChI=1S/C13H11ClO/c14-12-6-7-13(15)11(9-12)8-10-4-2-1-3-5-10/h1-7,9,15H,8H2 CH$LINK: CAS 120-32-1 CH$LINK: INCHIKEY NCKMMSIFQUPKCK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011952.txt b/BAFG/MSBNK-BAFG-CSL23111011952.txt index 84097ea8782..615f205c642 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011952.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011952.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)CC2=C(C=CC(=C2)Cl)O CH$IUPAC: InChI=1S/C13H11ClO/c14-12-6-7-13(15)11(9-12)8-10-4-2-1-3-5-10/h1-7,9,15H,8H2 CH$LINK: CAS 120-32-1 CH$LINK: INCHIKEY NCKMMSIFQUPKCK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011953.txt b/BAFG/MSBNK-BAFG-CSL23111011953.txt index 5b90f45aef3..1a129917f52 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011953.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011953.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)CC2=C(C=CC(=C2)Cl)O CH$IUPAC: InChI=1S/C13H11ClO/c14-12-6-7-13(15)11(9-12)8-10-4-2-1-3-5-10/h1-7,9,15H,8H2 CH$LINK: CAS 120-32-1 CH$LINK: INCHIKEY NCKMMSIFQUPKCK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011954.txt b/BAFG/MSBNK-BAFG-CSL23111011954.txt index e5f8f23a079..cf701358be8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011954.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011954.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)CC2=C(C=CC(=C2)Cl)O CH$IUPAC: InChI=1S/C13H11ClO/c14-12-6-7-13(15)11(9-12)8-10-4-2-1-3-5-10/h1-7,9,15H,8H2 CH$LINK: CAS 120-32-1 CH$LINK: INCHIKEY NCKMMSIFQUPKCK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011955.txt b/BAFG/MSBNK-BAFG-CSL23111011955.txt index f29da912d93..8965094038d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011955.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011955.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)CC2=C(C=CC(=C2)Cl)O CH$IUPAC: InChI=1S/C13H11ClO/c14-12-6-7-13(15)11(9-12)8-10-4-2-1-3-5-10/h1-7,9,15H,8H2 CH$LINK: CAS 120-32-1 CH$LINK: INCHIKEY NCKMMSIFQUPKCK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011956.txt b/BAFG/MSBNK-BAFG-CSL23111011956.txt index defe5dad058..31770515cb1 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011956.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011956.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)CC2=C(C=CC(=C2)Cl)O CH$IUPAC: InChI=1S/C13H11ClO/c14-12-6-7-13(15)11(9-12)8-10-4-2-1-3-5-10/h1-7,9,15H,8H2 CH$LINK: CAS 120-32-1 CH$LINK: INCHIKEY NCKMMSIFQUPKCK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011957.txt b/BAFG/MSBNK-BAFG-CSL23111011957.txt index 59414c21cdb..34e68eaf87b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011957.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011957.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)CC2=C(C=CC(=C2)Cl)O CH$IUPAC: InChI=1S/C13H11ClO/c14-12-6-7-13(15)11(9-12)8-10-4-2-1-3-5-10/h1-7,9,15H,8H2 CH$LINK: CAS 120-32-1 CH$LINK: INCHIKEY NCKMMSIFQUPKCK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011958.txt b/BAFG/MSBNK-BAFG-CSL23111011958.txt index 6d4fa497572..74d2118bc64 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011958.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011958.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)CC2=C(C=CC(=C2)Cl)O CH$IUPAC: InChI=1S/C13H11ClO/c14-12-6-7-13(15)11(9-12)8-10-4-2-1-3-5-10/h1-7,9,15H,8H2 CH$LINK: CAS 120-32-1 CH$LINK: INCHIKEY NCKMMSIFQUPKCK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011959.txt b/BAFG/MSBNK-BAFG-CSL23111011959.txt index 7541bbb970c..6a636e0a52b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011959.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011959.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)CC2=C(C=CC(=C2)Cl)O CH$IUPAC: InChI=1S/C13H11ClO/c14-12-6-7-13(15)11(9-12)8-10-4-2-1-3-5-10/h1-7,9,15H,8H2 CH$LINK: CAS 120-32-1 CH$LINK: INCHIKEY NCKMMSIFQUPKCK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011960.txt b/BAFG/MSBNK-BAFG-CSL23111011960.txt index 0600c3b4588..beda713cb56 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011960.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011960.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)CC2=C(C=CC(=C2)Cl)O CH$IUPAC: InChI=1S/C13H11ClO/c14-12-6-7-13(15)11(9-12)8-10-4-2-1-3-5-10/h1-7,9,15H,8H2 CH$LINK: CAS 120-32-1 CH$LINK: INCHIKEY NCKMMSIFQUPKCK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011961.txt b/BAFG/MSBNK-BAFG-CSL23111011961.txt index 78a7b9921e8..e436a66def6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011961.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011961.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)CC2=C(C=CC(=C2)Cl)O CH$IUPAC: InChI=1S/C13H11ClO/c14-12-6-7-13(15)11(9-12)8-10-4-2-1-3-5-10/h1-7,9,15H,8H2 CH$LINK: CAS 120-32-1 CH$LINK: INCHIKEY NCKMMSIFQUPKCK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011962.txt b/BAFG/MSBNK-BAFG-CSL23111011962.txt index 41e85c0b0f7..b80afd06f1d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011962.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011962.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cc(Nc2ccccc2C(O)=O)ccc1Cl CH$IUPAC: InChI=1S/C14H12ClNO2/c1-9-8-10(6-7-12(9)15)16-13-5-3-2-4-11(13)14(17)18/h2-8,16H,1H3,(H,17,18) CH$LINK: CAS 13710-19-5 CH$LINK: INCHIKEY QDNMBJXNLJFNHT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011963.txt b/BAFG/MSBNK-BAFG-CSL23111011963.txt index 51512ffbb6c..613bcdf9beb 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011963.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011963.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cc(Nc2ccccc2C(O)=O)ccc1Cl CH$IUPAC: InChI=1S/C14H12ClNO2/c1-9-8-10(6-7-12(9)15)16-13-5-3-2-4-11(13)14(17)18/h2-8,16H,1H3,(H,17,18) CH$LINK: CAS 13710-19-5 CH$LINK: INCHIKEY QDNMBJXNLJFNHT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011964.txt b/BAFG/MSBNK-BAFG-CSL23111011964.txt index 1d12180a831..b3a1f53fc52 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011964.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011964.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cc(Nc2ccccc2C(O)=O)ccc1Cl CH$IUPAC: InChI=1S/C14H12ClNO2/c1-9-8-10(6-7-12(9)15)16-13-5-3-2-4-11(13)14(17)18/h2-8,16H,1H3,(H,17,18) CH$LINK: CAS 13710-19-5 CH$LINK: INCHIKEY QDNMBJXNLJFNHT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011965.txt b/BAFG/MSBNK-BAFG-CSL23111011965.txt index 28b520e8ebf..9f0117948d3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011965.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011965.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cc(Nc2ccccc2C(O)=O)ccc1Cl CH$IUPAC: InChI=1S/C14H12ClNO2/c1-9-8-10(6-7-12(9)15)16-13-5-3-2-4-11(13)14(17)18/h2-8,16H,1H3,(H,17,18) CH$LINK: CAS 13710-19-5 CH$LINK: INCHIKEY QDNMBJXNLJFNHT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011966.txt b/BAFG/MSBNK-BAFG-CSL23111011966.txt index b544b0b663f..7a353171e95 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011966.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011966.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cc(Nc2ccccc2C(O)=O)ccc1Cl CH$IUPAC: InChI=1S/C14H12ClNO2/c1-9-8-10(6-7-12(9)15)16-13-5-3-2-4-11(13)14(17)18/h2-8,16H,1H3,(H,17,18) CH$LINK: CAS 13710-19-5 CH$LINK: INCHIKEY QDNMBJXNLJFNHT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011967.txt b/BAFG/MSBNK-BAFG-CSL23111011967.txt index cb310b7dda6..14890749c27 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011967.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011967.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cc(Nc2ccccc2C(O)=O)ccc1Cl CH$IUPAC: InChI=1S/C14H12ClNO2/c1-9-8-10(6-7-12(9)15)16-13-5-3-2-4-11(13)14(17)18/h2-8,16H,1H3,(H,17,18) CH$LINK: CAS 13710-19-5 CH$LINK: INCHIKEY QDNMBJXNLJFNHT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011968.txt b/BAFG/MSBNK-BAFG-CSL23111011968.txt index 33835e3af5c..215bf872005 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011968.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011968.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cc(Nc2ccccc2C(O)=O)ccc1Cl CH$IUPAC: InChI=1S/C14H12ClNO2/c1-9-8-10(6-7-12(9)15)16-13-5-3-2-4-11(13)14(17)18/h2-8,16H,1H3,(H,17,18) CH$LINK: CAS 13710-19-5 CH$LINK: INCHIKEY QDNMBJXNLJFNHT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011969.txt b/BAFG/MSBNK-BAFG-CSL23111011969.txt index e5e4921492c..416ff42ebd0 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011969.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011969.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cc(Nc2ccccc2C(O)=O)ccc1Cl CH$IUPAC: InChI=1S/C14H12ClNO2/c1-9-8-10(6-7-12(9)15)16-13-5-3-2-4-11(13)14(17)18/h2-8,16H,1H3,(H,17,18) CH$LINK: CAS 13710-19-5 CH$LINK: INCHIKEY QDNMBJXNLJFNHT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011970.txt b/BAFG/MSBNK-BAFG-CSL23111011970.txt index 45dfd67f307..2e64bf85592 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011970.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011970.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cc(Nc2ccccc2C(O)=O)ccc1Cl CH$IUPAC: InChI=1S/C14H12ClNO2/c1-9-8-10(6-7-12(9)15)16-13-5-3-2-4-11(13)14(17)18/h2-8,16H,1H3,(H,17,18) CH$LINK: CAS 13710-19-5 CH$LINK: INCHIKEY QDNMBJXNLJFNHT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011971.txt b/BAFG/MSBNK-BAFG-CSL23111011971.txt index 1464cf55038..ad047536786 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011971.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011971.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cc(Nc2ccccc2C(O)=O)ccc1Cl CH$IUPAC: InChI=1S/C14H12ClNO2/c1-9-8-10(6-7-12(9)15)16-13-5-3-2-4-11(13)14(17)18/h2-8,16H,1H3,(H,17,18) CH$LINK: CAS 13710-19-5 CH$LINK: INCHIKEY QDNMBJXNLJFNHT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011972.txt b/BAFG/MSBNK-BAFG-CSL23111011972.txt index 379fd9b790f..02f3e7a707e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011972.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011972.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cc(Nc2ccccc2C(O)=O)ccc1Cl CH$IUPAC: InChI=1S/C14H12ClNO2/c1-9-8-10(6-7-12(9)15)16-13-5-3-2-4-11(13)14(17)18/h2-8,16H,1H3,(H,17,18) CH$LINK: CAS 13710-19-5 CH$LINK: INCHIKEY QDNMBJXNLJFNHT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011973.txt b/BAFG/MSBNK-BAFG-CSL23111011973.txt index 733d82b956f..6895bee89bc 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011973.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011973.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cc(Nc2ccccc2C(O)=O)ccc1Cl CH$IUPAC: InChI=1S/C14H12ClNO2/c1-9-8-10(6-7-12(9)15)16-13-5-3-2-4-11(13)14(17)18/h2-8,16H,1H3,(H,17,18) CH$LINK: CAS 13710-19-5 CH$LINK: INCHIKEY QDNMBJXNLJFNHT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011974.txt b/BAFG/MSBNK-BAFG-CSL23111011974.txt index 570babae448..1624f03c7e4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011974.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011974.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cc(Nc2ccccc2C(O)=O)ccc1Cl CH$IUPAC: InChI=1S/C14H12ClNO2/c1-9-8-10(6-7-12(9)15)16-13-5-3-2-4-11(13)14(17)18/h2-8,16H,1H3,(H,17,18) CH$LINK: CAS 13710-19-5 CH$LINK: INCHIKEY QDNMBJXNLJFNHT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011975.txt b/BAFG/MSBNK-BAFG-CSL23111011975.txt index 90223d4e935..0bdd8bbb903 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011975.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011975.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cc(Nc2ccccc2C(O)=O)ccc1Cl CH$IUPAC: InChI=1S/C14H12ClNO2/c1-9-8-10(6-7-12(9)15)16-13-5-3-2-4-11(13)14(17)18/h2-8,16H,1H3,(H,17,18) CH$LINK: CAS 13710-19-5 CH$LINK: INCHIKEY QDNMBJXNLJFNHT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011976.txt b/BAFG/MSBNK-BAFG-CSL23111011976.txt index 8a154790f69..fb6152beac6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011976.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011976.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cc(Nc2ccccc2C(O)=O)ccc1Cl CH$IUPAC: InChI=1S/C14H12ClNO2/c1-9-8-10(6-7-12(9)15)16-13-5-3-2-4-11(13)14(17)18/h2-8,16H,1H3,(H,17,18) CH$LINK: CAS 13710-19-5 CH$LINK: INCHIKEY QDNMBJXNLJFNHT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011977.txt b/BAFG/MSBNK-BAFG-CSL23111011977.txt index 983e508af98..ee9fff75b14 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011977.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011977.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cc(Nc2ccccc2C(O)=O)ccc1Cl CH$IUPAC: InChI=1S/C14H12ClNO2/c1-9-8-10(6-7-12(9)15)16-13-5-3-2-4-11(13)14(17)18/h2-8,16H,1H3,(H,17,18) CH$LINK: CAS 13710-19-5 CH$LINK: INCHIKEY QDNMBJXNLJFNHT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011978.txt b/BAFG/MSBNK-BAFG-CSL23111011978.txt index 3f80d9fa7c6..14aaff1700c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011978.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011978.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(cc1)C2CC(=O)c3c(O)cc(O)cc3O2 CH$IUPAC: InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2 CH$LINK: CAS 67604-48-2 CH$LINK: INCHIKEY FTVWIRXFELQLPI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000337; Organic compounds; Phenylpropanoids and polyketides; Flavonoids; Flavans AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011979.txt b/BAFG/MSBNK-BAFG-CSL23111011979.txt index d7b60212529..ae4473fd4ce 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011979.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011979.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(cc1)C2CC(=O)c3c(O)cc(O)cc3O2 CH$IUPAC: InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2 CH$LINK: CAS 67604-48-2 CH$LINK: INCHIKEY FTVWIRXFELQLPI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000337; Organic compounds; Phenylpropanoids and polyketides; Flavonoids; Flavans AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011980.txt b/BAFG/MSBNK-BAFG-CSL23111011980.txt index b5aa84cc0d2..dab16f552cf 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011980.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011980.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(cc1)C2CC(=O)c3c(O)cc(O)cc3O2 CH$IUPAC: InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2 CH$LINK: CAS 67604-48-2 CH$LINK: INCHIKEY FTVWIRXFELQLPI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000337; Organic compounds; Phenylpropanoids and polyketides; Flavonoids; Flavans AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011981.txt b/BAFG/MSBNK-BAFG-CSL23111011981.txt index 1083793ed31..d7a83850f79 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011981.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011981.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(cc1)C2CC(=O)c3c(O)cc(O)cc3O2 CH$IUPAC: InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2 CH$LINK: CAS 67604-48-2 CH$LINK: INCHIKEY FTVWIRXFELQLPI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000337; Organic compounds; Phenylpropanoids and polyketides; Flavonoids; Flavans AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011982.txt b/BAFG/MSBNK-BAFG-CSL23111011982.txt index 4c7231ac498..777277bc37f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011982.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011982.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(cc1)C2CC(=O)c3c(O)cc(O)cc3O2 CH$IUPAC: InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2 CH$LINK: CAS 67604-48-2 CH$LINK: INCHIKEY FTVWIRXFELQLPI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000337; Organic compounds; Phenylpropanoids and polyketides; Flavonoids; Flavans AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011983.txt b/BAFG/MSBNK-BAFG-CSL23111011983.txt index 2adec245caf..7ce7b4cc917 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011983.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011983.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(cc1)C2CC(=O)c3c(O)cc(O)cc3O2 CH$IUPAC: InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2 CH$LINK: CAS 67604-48-2 CH$LINK: INCHIKEY FTVWIRXFELQLPI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000337; Organic compounds; Phenylpropanoids and polyketides; Flavonoids; Flavans AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011984.txt b/BAFG/MSBNK-BAFG-CSL23111011984.txt index f0483c0494c..c757ac0fcb7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011984.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011984.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(cc1)C2CC(=O)c3c(O)cc(O)cc3O2 CH$IUPAC: InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2 CH$LINK: CAS 67604-48-2 CH$LINK: INCHIKEY FTVWIRXFELQLPI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000337; Organic compounds; Phenylpropanoids and polyketides; Flavonoids; Flavans AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011985.txt b/BAFG/MSBNK-BAFG-CSL23111011985.txt index 78dc1ab3c38..09fe32524ee 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011985.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011985.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(cc1)C2CC(=O)c3c(O)cc(O)cc3O2 CH$IUPAC: InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2 CH$LINK: CAS 67604-48-2 CH$LINK: INCHIKEY FTVWIRXFELQLPI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000337; Organic compounds; Phenylpropanoids and polyketides; Flavonoids; Flavans AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011986.txt b/BAFG/MSBNK-BAFG-CSL23111011986.txt index a81bd00df7c..e79cb0dc293 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011986.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011986.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(cc1)C2CC(=O)c3c(O)cc(O)cc3O2 CH$IUPAC: InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2 CH$LINK: CAS 67604-48-2 CH$LINK: INCHIKEY FTVWIRXFELQLPI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000337; Organic compounds; Phenylpropanoids and polyketides; Flavonoids; Flavans AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011987.txt b/BAFG/MSBNK-BAFG-CSL23111011987.txt index 16f6b187a3f..a8ece8e214c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011987.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011987.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(cc1)C2CC(=O)c3c(O)cc(O)cc3O2 CH$IUPAC: InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2 CH$LINK: CAS 67604-48-2 CH$LINK: INCHIKEY FTVWIRXFELQLPI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000337; Organic compounds; Phenylpropanoids and polyketides; Flavonoids; Flavans AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011988.txt b/BAFG/MSBNK-BAFG-CSL23111011988.txt index 799aabb1de1..bd2d381f70b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011988.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011988.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(cc1)C2CC(=O)c3c(O)cc(O)cc3O2 CH$IUPAC: InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2 CH$LINK: CAS 67604-48-2 CH$LINK: INCHIKEY FTVWIRXFELQLPI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000337; Organic compounds; Phenylpropanoids and polyketides; Flavonoids; Flavans AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011989.txt b/BAFG/MSBNK-BAFG-CSL23111011989.txt index 934307dd2a2..9d43993144f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011989.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011989.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(cc1)C2CC(=O)c3c(O)cc(O)cc3O2 CH$IUPAC: InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2 CH$LINK: CAS 67604-48-2 CH$LINK: INCHIKEY FTVWIRXFELQLPI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000337; Organic compounds; Phenylpropanoids and polyketides; Flavonoids; Flavans AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011990.txt b/BAFG/MSBNK-BAFG-CSL23111011990.txt index e9cbfaba9ed..4a9ccf0451a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011990.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011990.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(cc1)C2CC(=O)c3c(O)cc(O)cc3O2 CH$IUPAC: InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2 CH$LINK: CAS 67604-48-2 CH$LINK: INCHIKEY FTVWIRXFELQLPI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000337; Organic compounds; Phenylpropanoids and polyketides; Flavonoids; Flavans AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011991.txt b/BAFG/MSBNK-BAFG-CSL23111011991.txt index 9b4f1d36355..aa1d1d32a1b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011991.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011991.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(cc1)C2CC(=O)c3c(O)cc(O)cc3O2 CH$IUPAC: InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2 CH$LINK: CAS 67604-48-2 CH$LINK: INCHIKEY FTVWIRXFELQLPI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000337; Organic compounds; Phenylpropanoids and polyketides; Flavonoids; Flavans AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011992.txt b/BAFG/MSBNK-BAFG-CSL23111011992.txt index 241ea728131..f618f9d70bb 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011992.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011992.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(cc1)C2CC(=O)c3c(O)cc(O)cc3O2 CH$IUPAC: InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2 CH$LINK: CAS 67604-48-2 CH$LINK: INCHIKEY FTVWIRXFELQLPI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000337; Organic compounds; Phenylpropanoids and polyketides; Flavonoids; Flavans AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011993.txt b/BAFG/MSBNK-BAFG-CSL23111011993.txt index 3c09b4996db..696d23e4ffa 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011993.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011993.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(cc1)C2CC(=O)c3c(O)cc(O)cc3O2 CH$IUPAC: InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2 CH$LINK: CAS 67604-48-2 CH$LINK: INCHIKEY FTVWIRXFELQLPI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000337; Organic compounds; Phenylpropanoids and polyketides; Flavonoids; Flavans AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011994.txt b/BAFG/MSBNK-BAFG-CSL23111011994.txt index bb69407a7ba..7cd4108815a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011994.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011994.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C(=O)O)OC1=CC(=C(C=C1Cl)Cl)Cl CH$IUPAC: InChI=1S/C9H7Cl3O3/c1-4(9(13)14)15-8-3-6(11)5(10)2-7(8)12/h2-4H,1H3,(H,13,14) CH$LINK: CAS 93-72-1 CH$LINK: INCHIKEY ZLSWBLPERHFHIS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004676; Organic compounds; Benzenoids; Benzene and substituted derivatives; 2-phenoxypropionic acids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011995.txt b/BAFG/MSBNK-BAFG-CSL23111011995.txt index 2c1a6d6c081..c36534aac2e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011995.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011995.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C(=O)O)OC1=CC(=C(C=C1Cl)Cl)Cl CH$IUPAC: InChI=1S/C9H7Cl3O3/c1-4(9(13)14)15-8-3-6(11)5(10)2-7(8)12/h2-4H,1H3,(H,13,14) CH$LINK: CAS 93-72-1 CH$LINK: INCHIKEY ZLSWBLPERHFHIS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004676; Organic compounds; Benzenoids; Benzene and substituted derivatives; 2-phenoxypropionic acids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011996.txt b/BAFG/MSBNK-BAFG-CSL23111011996.txt index 39106c6ab5f..928d2b14f2d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011996.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011996.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C(=O)O)OC1=CC(=C(C=C1Cl)Cl)Cl CH$IUPAC: InChI=1S/C9H7Cl3O3/c1-4(9(13)14)15-8-3-6(11)5(10)2-7(8)12/h2-4H,1H3,(H,13,14) CH$LINK: CAS 93-72-1 CH$LINK: INCHIKEY ZLSWBLPERHFHIS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004676; Organic compounds; Benzenoids; Benzene and substituted derivatives; 2-phenoxypropionic acids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011997.txt b/BAFG/MSBNK-BAFG-CSL23111011997.txt index 032511c7e6b..cd366a85a52 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011997.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011997.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C(=O)O)OC1=CC(=C(C=C1Cl)Cl)Cl CH$IUPAC: InChI=1S/C9H7Cl3O3/c1-4(9(13)14)15-8-3-6(11)5(10)2-7(8)12/h2-4H,1H3,(H,13,14) CH$LINK: CAS 93-72-1 CH$LINK: INCHIKEY ZLSWBLPERHFHIS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004676; Organic compounds; Benzenoids; Benzene and substituted derivatives; 2-phenoxypropionic acids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011998.txt b/BAFG/MSBNK-BAFG-CSL23111011998.txt index 11ee2ed932a..5e44884bdd9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011998.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011998.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C(=O)O)OC1=CC(=C(C=C1Cl)Cl)Cl CH$IUPAC: InChI=1S/C9H7Cl3O3/c1-4(9(13)14)15-8-3-6(11)5(10)2-7(8)12/h2-4H,1H3,(H,13,14) CH$LINK: CAS 93-72-1 CH$LINK: INCHIKEY ZLSWBLPERHFHIS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004676; Organic compounds; Benzenoids; Benzene and substituted derivatives; 2-phenoxypropionic acids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111011999.txt b/BAFG/MSBNK-BAFG-CSL23111011999.txt index 3d2282e92b7..d8b9aded5b6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111011999.txt +++ b/BAFG/MSBNK-BAFG-CSL23111011999.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C(=O)O)OC1=CC(=C(C=C1Cl)Cl)Cl CH$IUPAC: InChI=1S/C9H7Cl3O3/c1-4(9(13)14)15-8-3-6(11)5(10)2-7(8)12/h2-4H,1H3,(H,13,14) CH$LINK: CAS 93-72-1 CH$LINK: INCHIKEY ZLSWBLPERHFHIS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004676; Organic compounds; Benzenoids; Benzene and substituted derivatives; 2-phenoxypropionic acids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012000.txt b/BAFG/MSBNK-BAFG-CSL23111012000.txt index f9dcb1fdc43..633cb83fb19 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012000.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012000.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C(=O)O)OC1=CC(=C(C=C1Cl)Cl)Cl CH$IUPAC: InChI=1S/C9H7Cl3O3/c1-4(9(13)14)15-8-3-6(11)5(10)2-7(8)12/h2-4H,1H3,(H,13,14) CH$LINK: CAS 93-72-1 CH$LINK: INCHIKEY ZLSWBLPERHFHIS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004676; Organic compounds; Benzenoids; Benzene and substituted derivatives; 2-phenoxypropionic acids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012001.txt b/BAFG/MSBNK-BAFG-CSL23111012001.txt index 090dfb82f67..79c6946f1e0 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012001.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012001.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C(=O)O)OC1=CC(=C(C=C1Cl)Cl)Cl CH$IUPAC: InChI=1S/C9H7Cl3O3/c1-4(9(13)14)15-8-3-6(11)5(10)2-7(8)12/h2-4H,1H3,(H,13,14) CH$LINK: CAS 93-72-1 CH$LINK: INCHIKEY ZLSWBLPERHFHIS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004676; Organic compounds; Benzenoids; Benzene and substituted derivatives; 2-phenoxypropionic acids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012002.txt b/BAFG/MSBNK-BAFG-CSL23111012002.txt index 2c4db091a4c..f6e0faab7bb 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012002.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012002.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C(=O)O)OC1=CC(=C(C=C1Cl)Cl)Cl CH$IUPAC: InChI=1S/C9H7Cl3O3/c1-4(9(13)14)15-8-3-6(11)5(10)2-7(8)12/h2-4H,1H3,(H,13,14) CH$LINK: CAS 93-72-1 CH$LINK: INCHIKEY ZLSWBLPERHFHIS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004676; Organic compounds; Benzenoids; Benzene and substituted derivatives; 2-phenoxypropionic acids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012003.txt b/BAFG/MSBNK-BAFG-CSL23111012003.txt index 109c64fb6f8..1c739ff8d35 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012003.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012003.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C(=O)O)OC1=CC(=C(C=C1Cl)Cl)Cl CH$IUPAC: InChI=1S/C9H7Cl3O3/c1-4(9(13)14)15-8-3-6(11)5(10)2-7(8)12/h2-4H,1H3,(H,13,14) CH$LINK: CAS 93-72-1 CH$LINK: INCHIKEY ZLSWBLPERHFHIS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004676; Organic compounds; Benzenoids; Benzene and substituted derivatives; 2-phenoxypropionic acids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012004.txt b/BAFG/MSBNK-BAFG-CSL23111012004.txt index b6b80925e41..f87bedfd625 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012004.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012004.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C(=O)O)OC1=CC(=C(C=C1Cl)Cl)Cl CH$IUPAC: InChI=1S/C9H7Cl3O3/c1-4(9(13)14)15-8-3-6(11)5(10)2-7(8)12/h2-4H,1H3,(H,13,14) CH$LINK: CAS 93-72-1 CH$LINK: INCHIKEY ZLSWBLPERHFHIS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004676; Organic compounds; Benzenoids; Benzene and substituted derivatives; 2-phenoxypropionic acids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012005.txt b/BAFG/MSBNK-BAFG-CSL23111012005.txt index 913dd5468da..5f7bfe180fe 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012005.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012005.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C(=O)O)OC1=CC(=C(C=C1Cl)Cl)Cl CH$IUPAC: InChI=1S/C9H7Cl3O3/c1-4(9(13)14)15-8-3-6(11)5(10)2-7(8)12/h2-4H,1H3,(H,13,14) CH$LINK: CAS 93-72-1 CH$LINK: INCHIKEY ZLSWBLPERHFHIS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004676; Organic compounds; Benzenoids; Benzene and substituted derivatives; 2-phenoxypropionic acids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012006.txt b/BAFG/MSBNK-BAFG-CSL23111012006.txt index 1a72bc78392..fddc892938d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012006.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012006.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C(=O)O)OC1=CC(=C(C=C1Cl)Cl)Cl CH$IUPAC: InChI=1S/C9H7Cl3O3/c1-4(9(13)14)15-8-3-6(11)5(10)2-7(8)12/h2-4H,1H3,(H,13,14) CH$LINK: CAS 93-72-1 CH$LINK: INCHIKEY ZLSWBLPERHFHIS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004676; Organic compounds; Benzenoids; Benzene and substituted derivatives; 2-phenoxypropionic acids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012007.txt b/BAFG/MSBNK-BAFG-CSL23111012007.txt index bfdb8b2d394..01202626393 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012007.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012007.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C(=O)O)OC1=CC(=C(C=C1Cl)Cl)Cl CH$IUPAC: InChI=1S/C9H7Cl3O3/c1-4(9(13)14)15-8-3-6(11)5(10)2-7(8)12/h2-4H,1H3,(H,13,14) CH$LINK: CAS 93-72-1 CH$LINK: INCHIKEY ZLSWBLPERHFHIS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004676; Organic compounds; Benzenoids; Benzene and substituted derivatives; 2-phenoxypropionic acids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012008.txt b/BAFG/MSBNK-BAFG-CSL23111012008.txt index 93966f211ae..d6d672564e0 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012008.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012008.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C(=O)O)OC1=CC(=C(C=C1Cl)Cl)Cl CH$IUPAC: InChI=1S/C9H7Cl3O3/c1-4(9(13)14)15-8-3-6(11)5(10)2-7(8)12/h2-4H,1H3,(H,13,14) CH$LINK: CAS 93-72-1 CH$LINK: INCHIKEY ZLSWBLPERHFHIS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004676; Organic compounds; Benzenoids; Benzene and substituted derivatives; 2-phenoxypropionic acids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012009.txt b/BAFG/MSBNK-BAFG-CSL23111012009.txt index db355f44f4d..f0c6d373116 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012009.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012009.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C(=O)O)OC1=CC(=C(C=C1Cl)Cl)Cl CH$IUPAC: InChI=1S/C9H7Cl3O3/c1-4(9(13)14)15-8-3-6(11)5(10)2-7(8)12/h2-4H,1H3,(H,13,14) CH$LINK: CAS 93-72-1 CH$LINK: INCHIKEY ZLSWBLPERHFHIS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004676; Organic compounds; Benzenoids; Benzene and substituted derivatives; 2-phenoxypropionic acids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012010.txt b/BAFG/MSBNK-BAFG-CSL23111012010.txt index 635730122d2..9c2b271942f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012010.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012010.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)COP(=O)(OCC(C)C)OCC(C)C CH$IUPAC: InChI=1S/C12H27O4P/c1-10(2)7-14-17(13,15-8-11(3)4)16-9-12(5)6/h10-12H,7-9H2,1-6H3 CH$LINK: CAS 126-71-6 CH$LINK: INCHIKEY HRKAMJBPFPHCSD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012011.txt b/BAFG/MSBNK-BAFG-CSL23111012011.txt index 0a39f44583d..89a3ae591d9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012011.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012011.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)COP(=O)(OCC(C)C)OCC(C)C CH$IUPAC: InChI=1S/C12H27O4P/c1-10(2)7-14-17(13,15-8-11(3)4)16-9-12(5)6/h10-12H,7-9H2,1-6H3 CH$LINK: CAS 126-71-6 CH$LINK: INCHIKEY HRKAMJBPFPHCSD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012012.txt b/BAFG/MSBNK-BAFG-CSL23111012012.txt index b299e0293a1..21d7c3a1502 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012012.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012012.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)COP(=O)(OCC(C)C)OCC(C)C CH$IUPAC: InChI=1S/C12H27O4P/c1-10(2)7-14-17(13,15-8-11(3)4)16-9-12(5)6/h10-12H,7-9H2,1-6H3 CH$LINK: CAS 126-71-6 CH$LINK: INCHIKEY HRKAMJBPFPHCSD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012013.txt b/BAFG/MSBNK-BAFG-CSL23111012013.txt index a125d39a958..be2adaa0901 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012013.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012013.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)COP(=O)(OCC(C)C)OCC(C)C CH$IUPAC: InChI=1S/C12H27O4P/c1-10(2)7-14-17(13,15-8-11(3)4)16-9-12(5)6/h10-12H,7-9H2,1-6H3 CH$LINK: CAS 126-71-6 CH$LINK: INCHIKEY HRKAMJBPFPHCSD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012014.txt b/BAFG/MSBNK-BAFG-CSL23111012014.txt index 69ea12e9903..2955e87bf09 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012014.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012014.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)COP(=O)(OCC(C)C)OCC(C)C CH$IUPAC: InChI=1S/C12H27O4P/c1-10(2)7-14-17(13,15-8-11(3)4)16-9-12(5)6/h10-12H,7-9H2,1-6H3 CH$LINK: CAS 126-71-6 CH$LINK: INCHIKEY HRKAMJBPFPHCSD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012015.txt b/BAFG/MSBNK-BAFG-CSL23111012015.txt index 08a4c1ac7dc..fe465f34aad 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012015.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012015.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)COP(=O)(OCC(C)C)OCC(C)C CH$IUPAC: InChI=1S/C12H27O4P/c1-10(2)7-14-17(13,15-8-11(3)4)16-9-12(5)6/h10-12H,7-9H2,1-6H3 CH$LINK: CAS 126-71-6 CH$LINK: INCHIKEY HRKAMJBPFPHCSD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012016.txt b/BAFG/MSBNK-BAFG-CSL23111012016.txt index 5726537ced0..949f09bea81 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012016.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012016.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)COP(=O)(OCC(C)C)OCC(C)C CH$IUPAC: InChI=1S/C12H27O4P/c1-10(2)7-14-17(13,15-8-11(3)4)16-9-12(5)6/h10-12H,7-9H2,1-6H3 CH$LINK: CAS 126-71-6 CH$LINK: INCHIKEY HRKAMJBPFPHCSD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012017.txt b/BAFG/MSBNK-BAFG-CSL23111012017.txt index 66f255b7700..26e9f219a06 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012017.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012017.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)COP(=O)(OCC(C)C)OCC(C)C CH$IUPAC: InChI=1S/C12H27O4P/c1-10(2)7-14-17(13,15-8-11(3)4)16-9-12(5)6/h10-12H,7-9H2,1-6H3 CH$LINK: CAS 126-71-6 CH$LINK: INCHIKEY HRKAMJBPFPHCSD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012018.txt b/BAFG/MSBNK-BAFG-CSL23111012018.txt index 3c0616919c7..ab1e425379c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012018.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012018.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)COP(=O)(OCC(C)C)OCC(C)C CH$IUPAC: InChI=1S/C12H27O4P/c1-10(2)7-14-17(13,15-8-11(3)4)16-9-12(5)6/h10-12H,7-9H2,1-6H3 CH$LINK: CAS 126-71-6 CH$LINK: INCHIKEY HRKAMJBPFPHCSD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012019.txt b/BAFG/MSBNK-BAFG-CSL23111012019.txt index 69e622a7224..d7fef5e8fd0 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012019.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012019.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)COP(=O)(OCC(C)C)OCC(C)C CH$IUPAC: InChI=1S/C12H27O4P/c1-10(2)7-14-17(13,15-8-11(3)4)16-9-12(5)6/h10-12H,7-9H2,1-6H3 CH$LINK: CAS 126-71-6 CH$LINK: INCHIKEY HRKAMJBPFPHCSD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012020.txt b/BAFG/MSBNK-BAFG-CSL23111012020.txt index 9ae62466d08..1df643df228 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012020.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012020.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)COP(=O)(OCC(C)C)OCC(C)C CH$IUPAC: InChI=1S/C12H27O4P/c1-10(2)7-14-17(13,15-8-11(3)4)16-9-12(5)6/h10-12H,7-9H2,1-6H3 CH$LINK: CAS 126-71-6 CH$LINK: INCHIKEY HRKAMJBPFPHCSD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012021.txt b/BAFG/MSBNK-BAFG-CSL23111012021.txt index fd33adbef87..248a64fbfb7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012021.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012021.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)COP(=O)(OCC(C)C)OCC(C)C CH$IUPAC: InChI=1S/C12H27O4P/c1-10(2)7-14-17(13,15-8-11(3)4)16-9-12(5)6/h10-12H,7-9H2,1-6H3 CH$LINK: CAS 126-71-6 CH$LINK: INCHIKEY HRKAMJBPFPHCSD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012022.txt b/BAFG/MSBNK-BAFG-CSL23111012022.txt index 6fe82cc13b5..008745a3b96 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012022.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012022.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)COP(=O)(OCC(C)C)OCC(C)C CH$IUPAC: InChI=1S/C12H27O4P/c1-10(2)7-14-17(13,15-8-11(3)4)16-9-12(5)6/h10-12H,7-9H2,1-6H3 CH$LINK: CAS 126-71-6 CH$LINK: INCHIKEY HRKAMJBPFPHCSD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012023.txt b/BAFG/MSBNK-BAFG-CSL23111012023.txt index d3cdab320ab..8c75994291b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012023.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012023.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)COP(=O)(OCC(C)C)OCC(C)C CH$IUPAC: InChI=1S/C12H27O4P/c1-10(2)7-14-17(13,15-8-11(3)4)16-9-12(5)6/h10-12H,7-9H2,1-6H3 CH$LINK: CAS 126-71-6 CH$LINK: INCHIKEY HRKAMJBPFPHCSD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012024.txt b/BAFG/MSBNK-BAFG-CSL23111012024.txt index bc415437e91..fe055a525d6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012024.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012024.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)COP(=O)(OCC(C)C)OCC(C)C CH$IUPAC: InChI=1S/C12H27O4P/c1-10(2)7-14-17(13,15-8-11(3)4)16-9-12(5)6/h10-12H,7-9H2,1-6H3 CH$LINK: CAS 126-71-6 CH$LINK: INCHIKEY HRKAMJBPFPHCSD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012025.txt b/BAFG/MSBNK-BAFG-CSL23111012025.txt index 11aca15dc5f..0640756466f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012025.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012025.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)COP(=O)(OCC(C)C)OCC(C)C CH$IUPAC: InChI=1S/C12H27O4P/c1-10(2)7-14-17(13,15-8-11(3)4)16-9-12(5)6/h10-12H,7-9H2,1-6H3 CH$LINK: CAS 126-71-6 CH$LINK: INCHIKEY HRKAMJBPFPHCSD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012026.txt b/BAFG/MSBNK-BAFG-CSL23111012026.txt index afe54e1b3eb..5a35bc8c3f3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012026.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012026.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)OP(=O)(OC2=CC=CC=C2)OC3=CC=CC=C3 CH$IUPAC: InChI=1S/C18H15O4P/c19-23(20-16-10-4-1-5-11-16,21-17-12-6-2-7-13-17)22-18-14-8-3-9-15-18/h1-15H CH$LINK: CAS 115-86-6 CH$LINK: INCHIKEY XZZNDPSIHUTMOC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012027.txt b/BAFG/MSBNK-BAFG-CSL23111012027.txt index 392ea47eecc..c8ecca4feda 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012027.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012027.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)OP(=O)(OC2=CC=CC=C2)OC3=CC=CC=C3 CH$IUPAC: InChI=1S/C18H15O4P/c19-23(20-16-10-4-1-5-11-16,21-17-12-6-2-7-13-17)22-18-14-8-3-9-15-18/h1-15H CH$LINK: CAS 115-86-6 CH$LINK: INCHIKEY XZZNDPSIHUTMOC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012028.txt b/BAFG/MSBNK-BAFG-CSL23111012028.txt index 8a7997a5996..d47100bad0a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012028.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012028.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)OP(=O)(OC2=CC=CC=C2)OC3=CC=CC=C3 CH$IUPAC: InChI=1S/C18H15O4P/c19-23(20-16-10-4-1-5-11-16,21-17-12-6-2-7-13-17)22-18-14-8-3-9-15-18/h1-15H CH$LINK: CAS 115-86-6 CH$LINK: INCHIKEY XZZNDPSIHUTMOC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012029.txt b/BAFG/MSBNK-BAFG-CSL23111012029.txt index 04de965c66a..4221cef7356 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012029.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012029.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)OP(=O)(OC2=CC=CC=C2)OC3=CC=CC=C3 CH$IUPAC: InChI=1S/C18H15O4P/c19-23(20-16-10-4-1-5-11-16,21-17-12-6-2-7-13-17)22-18-14-8-3-9-15-18/h1-15H CH$LINK: CAS 115-86-6 CH$LINK: INCHIKEY XZZNDPSIHUTMOC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012030.txt b/BAFG/MSBNK-BAFG-CSL23111012030.txt index 1b02118ddde..64600554080 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012030.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012030.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)OP(=O)(OC2=CC=CC=C2)OC3=CC=CC=C3 CH$IUPAC: InChI=1S/C18H15O4P/c19-23(20-16-10-4-1-5-11-16,21-17-12-6-2-7-13-17)22-18-14-8-3-9-15-18/h1-15H CH$LINK: CAS 115-86-6 CH$LINK: INCHIKEY XZZNDPSIHUTMOC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012031.txt b/BAFG/MSBNK-BAFG-CSL23111012031.txt index b74e3c6aad2..8fa6f70fac8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012031.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012031.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)OP(=O)(OC2=CC=CC=C2)OC3=CC=CC=C3 CH$IUPAC: InChI=1S/C18H15O4P/c19-23(20-16-10-4-1-5-11-16,21-17-12-6-2-7-13-17)22-18-14-8-3-9-15-18/h1-15H CH$LINK: CAS 115-86-6 CH$LINK: INCHIKEY XZZNDPSIHUTMOC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012032.txt b/BAFG/MSBNK-BAFG-CSL23111012032.txt index 5ea3aaf3ec8..2bf8f67b2d0 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012032.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012032.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)OP(=O)(OC2=CC=CC=C2)OC3=CC=CC=C3 CH$IUPAC: InChI=1S/C18H15O4P/c19-23(20-16-10-4-1-5-11-16,21-17-12-6-2-7-13-17)22-18-14-8-3-9-15-18/h1-15H CH$LINK: CAS 115-86-6 CH$LINK: INCHIKEY XZZNDPSIHUTMOC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012033.txt b/BAFG/MSBNK-BAFG-CSL23111012033.txt index 7fb4497b01e..1f6764420d5 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012033.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012033.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)OP(=O)(OC2=CC=CC=C2)OC3=CC=CC=C3 CH$IUPAC: InChI=1S/C18H15O4P/c19-23(20-16-10-4-1-5-11-16,21-17-12-6-2-7-13-17)22-18-14-8-3-9-15-18/h1-15H CH$LINK: CAS 115-86-6 CH$LINK: INCHIKEY XZZNDPSIHUTMOC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012034.txt b/BAFG/MSBNK-BAFG-CSL23111012034.txt index 8b8fd618998..5e46fa84a38 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012034.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012034.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)OP(=O)(OC2=CC=CC=C2)OC3=CC=CC=C3 CH$IUPAC: InChI=1S/C18H15O4P/c19-23(20-16-10-4-1-5-11-16,21-17-12-6-2-7-13-17)22-18-14-8-3-9-15-18/h1-15H CH$LINK: CAS 115-86-6 CH$LINK: INCHIKEY XZZNDPSIHUTMOC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012035.txt b/BAFG/MSBNK-BAFG-CSL23111012035.txt index 8b6cfd208b2..cd21ef30d55 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012035.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012035.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)OP(=O)(OC2=CC=CC=C2)OC3=CC=CC=C3 CH$IUPAC: InChI=1S/C18H15O4P/c19-23(20-16-10-4-1-5-11-16,21-17-12-6-2-7-13-17)22-18-14-8-3-9-15-18/h1-15H CH$LINK: CAS 115-86-6 CH$LINK: INCHIKEY XZZNDPSIHUTMOC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012036.txt b/BAFG/MSBNK-BAFG-CSL23111012036.txt index 7e9fa1e36be..5b50ff959cc 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012036.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012036.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)OP(=O)(OC2=CC=CC=C2)OC3=CC=CC=C3 CH$IUPAC: InChI=1S/C18H15O4P/c19-23(20-16-10-4-1-5-11-16,21-17-12-6-2-7-13-17)22-18-14-8-3-9-15-18/h1-15H CH$LINK: CAS 115-86-6 CH$LINK: INCHIKEY XZZNDPSIHUTMOC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012037.txt b/BAFG/MSBNK-BAFG-CSL23111012037.txt index 95ab96c1f02..37705b41770 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012037.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012037.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)OP(=O)(OC2=CC=CC=C2)OC3=CC=CC=C3 CH$IUPAC: InChI=1S/C18H15O4P/c19-23(20-16-10-4-1-5-11-16,21-17-12-6-2-7-13-17)22-18-14-8-3-9-15-18/h1-15H CH$LINK: CAS 115-86-6 CH$LINK: INCHIKEY XZZNDPSIHUTMOC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012038.txt b/BAFG/MSBNK-BAFG-CSL23111012038.txt index 999ef24ed8f..78639bdc14a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012038.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012038.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)OP(=O)(OC2=CC=CC=C2)OC3=CC=CC=C3 CH$IUPAC: InChI=1S/C18H15O4P/c19-23(20-16-10-4-1-5-11-16,21-17-12-6-2-7-13-17)22-18-14-8-3-9-15-18/h1-15H CH$LINK: CAS 115-86-6 CH$LINK: INCHIKEY XZZNDPSIHUTMOC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012039.txt b/BAFG/MSBNK-BAFG-CSL23111012039.txt index c60d0e78898..f444580b8d8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012039.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012039.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)OP(=O)(OC2=CC=CC=C2)OC3=CC=CC=C3 CH$IUPAC: InChI=1S/C18H15O4P/c19-23(20-16-10-4-1-5-11-16,21-17-12-6-2-7-13-17)22-18-14-8-3-9-15-18/h1-15H CH$LINK: CAS 115-86-6 CH$LINK: INCHIKEY XZZNDPSIHUTMOC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012040.txt b/BAFG/MSBNK-BAFG-CSL23111012040.txt index 60cfb34155c..ac20e4b0d45 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012040.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012040.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)OP(=O)(OC2=CC=CC=C2)OC3=CC=CC=C3 CH$IUPAC: InChI=1S/C18H15O4P/c19-23(20-16-10-4-1-5-11-16,21-17-12-6-2-7-13-17)22-18-14-8-3-9-15-18/h1-15H CH$LINK: CAS 115-86-6 CH$LINK: INCHIKEY XZZNDPSIHUTMOC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012041.txt b/BAFG/MSBNK-BAFG-CSL23111012041.txt index 12f64f42788..048921a5adf 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012041.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012041.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)OP(=O)(OC2=CC=CC=C2)OC3=CC=CC=C3 CH$IUPAC: InChI=1S/C18H15O4P/c19-23(20-16-10-4-1-5-11-16,21-17-12-6-2-7-13-17)22-18-14-8-3-9-15-18/h1-15H CH$LINK: CAS 115-86-6 CH$LINK: INCHIKEY XZZNDPSIHUTMOC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012042.txt b/BAFG/MSBNK-BAFG-CSL23111012042.txt index 1bbd241823c..bf6d1ad0481 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012042.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012042.txt @@ -14,6 +14,7 @@ CH$SMILES: CCC(C)C1C(C=CC2(O1)CC3CC(O2)CC=C(C(C(C=CC=C4COC5C4(C(C=C(C5O)C)C(=O)O CH$IUPAC: InChI=1S/C50H75NO14/c1-12-26(2)45-29(5)18-19-49(65-45)24-36-21-35(64-49)17-16-28(4)44(27(3)14-13-15-34-25-58-47-43(53)30(6)20-37(48(54)61-36)50(34,47)55)62-41-23-39(57-11)46(32(8)60-41)63-40-22-38(56-10)42(31(7)59-40)51-33(9)52/h13-16,18-20,26-27,29,31-32,35-47,53,55H,12,17,21-25H2,1-11H3,(H,51,52) CH$LINK: CAS 133305-88-1 CH$LINK: INCHIKEY ZKWQQXZUCOBISE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000147; Organic compounds; Phenylpropanoids and polyketides; Macrolides and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012043.txt b/BAFG/MSBNK-BAFG-CSL23111012043.txt index 9c1e587ebef..87f26644b8b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012043.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012043.txt @@ -14,6 +14,7 @@ CH$SMILES: CCC(C)C1C(C=CC2(O1)CC3CC(O2)CC=C(C(C(C=CC=C4COC5C4(C(C=C(C5O)C)C(=O)O CH$IUPAC: InChI=1S/C50H75NO14/c1-12-26(2)45-29(5)18-19-49(65-45)24-36-21-35(64-49)17-16-28(4)44(27(3)14-13-15-34-25-58-47-43(53)30(6)20-37(48(54)61-36)50(34,47)55)62-41-23-39(57-11)46(32(8)60-41)63-40-22-38(56-10)42(31(7)59-40)51-33(9)52/h13-16,18-20,26-27,29,31-32,35-47,53,55H,12,17,21-25H2,1-11H3,(H,51,52) CH$LINK: CAS 133305-88-1 CH$LINK: INCHIKEY ZKWQQXZUCOBISE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000147; Organic compounds; Phenylpropanoids and polyketides; Macrolides and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012044.txt b/BAFG/MSBNK-BAFG-CSL23111012044.txt index f7903e680ee..25ea6f531ef 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012044.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012044.txt @@ -14,6 +14,7 @@ CH$SMILES: CCC(C)C1C(C=CC2(O1)CC3CC(O2)CC=C(C(C(C=CC=C4COC5C4(C(C=C(C5O)C)C(=O)O CH$IUPAC: InChI=1S/C50H75NO14/c1-12-26(2)45-29(5)18-19-49(65-45)24-36-21-35(64-49)17-16-28(4)44(27(3)14-13-15-34-25-58-47-43(53)30(6)20-37(48(54)61-36)50(34,47)55)62-41-23-39(57-11)46(32(8)60-41)63-40-22-38(56-10)42(31(7)59-40)51-33(9)52/h13-16,18-20,26-27,29,31-32,35-47,53,55H,12,17,21-25H2,1-11H3,(H,51,52) CH$LINK: CAS 133305-88-1 CH$LINK: INCHIKEY ZKWQQXZUCOBISE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000147; Organic compounds; Phenylpropanoids and polyketides; Macrolides and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012045.txt b/BAFG/MSBNK-BAFG-CSL23111012045.txt index b643aceda81..0c18051bbf5 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012045.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012045.txt @@ -14,6 +14,7 @@ CH$SMILES: CCC(C)C1C(C=CC2(O1)CC3CC(O2)CC=C(C(C(C=CC=C4COC5C4(C(C=C(C5O)C)C(=O)O CH$IUPAC: InChI=1S/C50H75NO14/c1-12-26(2)45-29(5)18-19-49(65-45)24-36-21-35(64-49)17-16-28(4)44(27(3)14-13-15-34-25-58-47-43(53)30(6)20-37(48(54)61-36)50(34,47)55)62-41-23-39(57-11)46(32(8)60-41)63-40-22-38(56-10)42(31(7)59-40)51-33(9)52/h13-16,18-20,26-27,29,31-32,35-47,53,55H,12,17,21-25H2,1-11H3,(H,51,52) CH$LINK: CAS 133305-88-1 CH$LINK: INCHIKEY ZKWQQXZUCOBISE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000147; Organic compounds; Phenylpropanoids and polyketides; Macrolides and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012046.txt b/BAFG/MSBNK-BAFG-CSL23111012046.txt index a47bcda1958..629eabf7166 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012046.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012046.txt @@ -14,6 +14,7 @@ CH$SMILES: CCC(C)C1C(C=CC2(O1)CC3CC(O2)CC=C(C(C(C=CC=C4COC5C4(C(C=C(C5O)C)C(=O)O CH$IUPAC: InChI=1S/C50H75NO14/c1-12-26(2)45-29(5)18-19-49(65-45)24-36-21-35(64-49)17-16-28(4)44(27(3)14-13-15-34-25-58-47-43(53)30(6)20-37(48(54)61-36)50(34,47)55)62-41-23-39(57-11)46(32(8)60-41)63-40-22-38(56-10)42(31(7)59-40)51-33(9)52/h13-16,18-20,26-27,29,31-32,35-47,53,55H,12,17,21-25H2,1-11H3,(H,51,52) CH$LINK: CAS 133305-88-1 CH$LINK: INCHIKEY ZKWQQXZUCOBISE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000147; Organic compounds; Phenylpropanoids and polyketides; Macrolides and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012047.txt b/BAFG/MSBNK-BAFG-CSL23111012047.txt index 5d789fc90f2..65d104e4919 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012047.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012047.txt @@ -14,6 +14,7 @@ CH$SMILES: CCC(C)C1C(C=CC2(O1)CC3CC(O2)CC=C(C(C(C=CC=C4COC5C4(C(C=C(C5O)C)C(=O)O CH$IUPAC: InChI=1S/C50H75NO14/c1-12-26(2)45-29(5)18-19-49(65-45)24-36-21-35(64-49)17-16-28(4)44(27(3)14-13-15-34-25-58-47-43(53)30(6)20-37(48(54)61-36)50(34,47)55)62-41-23-39(57-11)46(32(8)60-41)63-40-22-38(56-10)42(31(7)59-40)51-33(9)52/h13-16,18-20,26-27,29,31-32,35-47,53,55H,12,17,21-25H2,1-11H3,(H,51,52) CH$LINK: CAS 133305-88-1 CH$LINK: INCHIKEY ZKWQQXZUCOBISE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000147; Organic compounds; Phenylpropanoids and polyketides; Macrolides and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012048.txt b/BAFG/MSBNK-BAFG-CSL23111012048.txt index edf9c61c10a..0d113d16b52 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012048.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012048.txt @@ -14,6 +14,7 @@ CH$SMILES: CCC(C)C1C(C=CC2(O1)CC3CC(O2)CC=C(C(C(C=CC=C4COC5C4(C(C=C(C5O)C)C(=O)O CH$IUPAC: InChI=1S/C50H75NO14/c1-12-26(2)45-29(5)18-19-49(65-45)24-36-21-35(64-49)17-16-28(4)44(27(3)14-13-15-34-25-58-47-43(53)30(6)20-37(48(54)61-36)50(34,47)55)62-41-23-39(57-11)46(32(8)60-41)63-40-22-38(56-10)42(31(7)59-40)51-33(9)52/h13-16,18-20,26-27,29,31-32,35-47,53,55H,12,17,21-25H2,1-11H3,(H,51,52) CH$LINK: CAS 133305-88-1 CH$LINK: INCHIKEY ZKWQQXZUCOBISE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000147; Organic compounds; Phenylpropanoids and polyketides; Macrolides and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012049.txt b/BAFG/MSBNK-BAFG-CSL23111012049.txt index 03f12989ae2..a1adb353098 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012049.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012049.txt @@ -14,6 +14,7 @@ CH$SMILES: CCC(C)C1C(C=CC2(O1)CC3CC(O2)CC=C(C(C(C=CC=C4COC5C4(C(C=C(C5O)C)C(=O)O CH$IUPAC: InChI=1S/C50H75NO14/c1-12-26(2)45-29(5)18-19-49(65-45)24-36-21-35(64-49)17-16-28(4)44(27(3)14-13-15-34-25-58-47-43(53)30(6)20-37(48(54)61-36)50(34,47)55)62-41-23-39(57-11)46(32(8)60-41)63-40-22-38(56-10)42(31(7)59-40)51-33(9)52/h13-16,18-20,26-27,29,31-32,35-47,53,55H,12,17,21-25H2,1-11H3,(H,51,52) CH$LINK: CAS 133305-88-1 CH$LINK: INCHIKEY ZKWQQXZUCOBISE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000147; Organic compounds; Phenylpropanoids and polyketides; Macrolides and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012050.txt b/BAFG/MSBNK-BAFG-CSL23111012050.txt index af983d9f7a9..af139276d8e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012050.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012050.txt @@ -14,6 +14,7 @@ CH$SMILES: CCC(C)C1C(C=CC2(O1)CC3CC(O2)CC=C(C(C(C=CC=C4COC5C4(C(C=C(C5O)C)C(=O)O CH$IUPAC: InChI=1S/C50H75NO14/c1-12-26(2)45-29(5)18-19-49(65-45)24-36-21-35(64-49)17-16-28(4)44(27(3)14-13-15-34-25-58-47-43(53)30(6)20-37(48(54)61-36)50(34,47)55)62-41-23-39(57-11)46(32(8)60-41)63-40-22-38(56-10)42(31(7)59-40)51-33(9)52/h13-16,18-20,26-27,29,31-32,35-47,53,55H,12,17,21-25H2,1-11H3,(H,51,52) CH$LINK: CAS 133305-88-1 CH$LINK: INCHIKEY ZKWQQXZUCOBISE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000147; Organic compounds; Phenylpropanoids and polyketides; Macrolides and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012051.txt b/BAFG/MSBNK-BAFG-CSL23111012051.txt index 1d1be8d6c1a..3d7dd1c1b93 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012051.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012051.txt @@ -14,6 +14,7 @@ CH$SMILES: CCC(C)C1C(C=CC2(O1)CC3CC(O2)CC=C(C(C(C=CC=C4COC5C4(C(C=C(C5O)C)C(=O)O CH$IUPAC: InChI=1S/C50H75NO14/c1-12-26(2)45-29(5)18-19-49(65-45)24-36-21-35(64-49)17-16-28(4)44(27(3)14-13-15-34-25-58-47-43(53)30(6)20-37(48(54)61-36)50(34,47)55)62-41-23-39(57-11)46(32(8)60-41)63-40-22-38(56-10)42(31(7)59-40)51-33(9)52/h13-16,18-20,26-27,29,31-32,35-47,53,55H,12,17,21-25H2,1-11H3,(H,51,52) CH$LINK: CAS 133305-88-1 CH$LINK: INCHIKEY ZKWQQXZUCOBISE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000147; Organic compounds; Phenylpropanoids and polyketides; Macrolides and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012052.txt b/BAFG/MSBNK-BAFG-CSL23111012052.txt index 30eae29e49a..3b8e2c8b744 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012052.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012052.txt @@ -14,6 +14,7 @@ CH$SMILES: CCC(C)C1C(C=CC2(O1)CC3CC(O2)CC=C(C(C(C=CC=C4COC5C4(C(C=C(C5O)C)C(=O)O CH$IUPAC: InChI=1S/C50H75NO14/c1-12-26(2)45-29(5)18-19-49(65-45)24-36-21-35(64-49)17-16-28(4)44(27(3)14-13-15-34-25-58-47-43(53)30(6)20-37(48(54)61-36)50(34,47)55)62-41-23-39(57-11)46(32(8)60-41)63-40-22-38(56-10)42(31(7)59-40)51-33(9)52/h13-16,18-20,26-27,29,31-32,35-47,53,55H,12,17,21-25H2,1-11H3,(H,51,52) CH$LINK: CAS 133305-88-1 CH$LINK: INCHIKEY ZKWQQXZUCOBISE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000147; Organic compounds; Phenylpropanoids and polyketides; Macrolides and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012053.txt b/BAFG/MSBNK-BAFG-CSL23111012053.txt index cf6e039f888..88514c76a78 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012053.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012053.txt @@ -14,6 +14,7 @@ CH$SMILES: CCC(C)C1C(C=CC2(O1)CC3CC(O2)CC=C(C(C(C=CC=C4COC5C4(C(C=C(C5O)C)C(=O)O CH$IUPAC: InChI=1S/C50H75NO14/c1-12-26(2)45-29(5)18-19-49(65-45)24-36-21-35(64-49)17-16-28(4)44(27(3)14-13-15-34-25-58-47-43(53)30(6)20-37(48(54)61-36)50(34,47)55)62-41-23-39(57-11)46(32(8)60-41)63-40-22-38(56-10)42(31(7)59-40)51-33(9)52/h13-16,18-20,26-27,29,31-32,35-47,53,55H,12,17,21-25H2,1-11H3,(H,51,52) CH$LINK: CAS 133305-88-1 CH$LINK: INCHIKEY ZKWQQXZUCOBISE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000147; Organic compounds; Phenylpropanoids and polyketides; Macrolides and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012054.txt b/BAFG/MSBNK-BAFG-CSL23111012054.txt index 1bf95b8b69b..dbdaecece45 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012054.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012054.txt @@ -14,6 +14,7 @@ CH$SMILES: CCC(C)C1C(C=CC2(O1)CC3CC(O2)CC=C(C(C(C=CC=C4COC5C4(C(C=C(C5O)C)C(=O)O CH$IUPAC: InChI=1S/C50H75NO14/c1-12-26(2)45-29(5)18-19-49(65-45)24-36-21-35(64-49)17-16-28(4)44(27(3)14-13-15-34-25-58-47-43(53)30(6)20-37(48(54)61-36)50(34,47)55)62-41-23-39(57-11)46(32(8)60-41)63-40-22-38(56-10)42(31(7)59-40)51-33(9)52/h13-16,18-20,26-27,29,31-32,35-47,53,55H,12,17,21-25H2,1-11H3,(H,51,52) CH$LINK: CAS 133305-88-1 CH$LINK: INCHIKEY ZKWQQXZUCOBISE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000147; Organic compounds; Phenylpropanoids and polyketides; Macrolides and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012055.txt b/BAFG/MSBNK-BAFG-CSL23111012055.txt index b270619c37e..49e41f8364e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012055.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012055.txt @@ -14,6 +14,7 @@ CH$SMILES: CCC(C)C1C(C=CC2(O1)CC3CC(O2)CC=C(C(C(C=CC=C4COC5C4(C(C=C(C5O)C)C(=O)O CH$IUPAC: InChI=1S/C50H75NO14/c1-12-26(2)45-29(5)18-19-49(65-45)24-36-21-35(64-49)17-16-28(4)44(27(3)14-13-15-34-25-58-47-43(53)30(6)20-37(48(54)61-36)50(34,47)55)62-41-23-39(57-11)46(32(8)60-41)63-40-22-38(56-10)42(31(7)59-40)51-33(9)52/h13-16,18-20,26-27,29,31-32,35-47,53,55H,12,17,21-25H2,1-11H3,(H,51,52) CH$LINK: CAS 133305-88-1 CH$LINK: INCHIKEY ZKWQQXZUCOBISE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000147; Organic compounds; Phenylpropanoids and polyketides; Macrolides and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012056.txt b/BAFG/MSBNK-BAFG-CSL23111012056.txt index d6b6a4a545a..b1279c23c97 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012056.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012056.txt @@ -14,6 +14,7 @@ CH$SMILES: CCC(C)C1C(C=CC2(O1)CC3CC(O2)CC=C(C(C(C=CC=C4COC5C4(C(C=C(C5O)C)C(=O)O CH$IUPAC: InChI=1S/C50H75NO14/c1-12-26(2)45-29(5)18-19-49(65-45)24-36-21-35(64-49)17-16-28(4)44(27(3)14-13-15-34-25-58-47-43(53)30(6)20-37(48(54)61-36)50(34,47)55)62-41-23-39(57-11)46(32(8)60-41)63-40-22-38(56-10)42(31(7)59-40)51-33(9)52/h13-16,18-20,26-27,29,31-32,35-47,53,55H,12,17,21-25H2,1-11H3,(H,51,52) CH$LINK: CAS 133305-88-1 CH$LINK: INCHIKEY ZKWQQXZUCOBISE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000147; Organic compounds; Phenylpropanoids and polyketides; Macrolides and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012057.txt b/BAFG/MSBNK-BAFG-CSL23111012057.txt index e93a499a113..9ae8262c614 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012057.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012057.txt @@ -14,6 +14,7 @@ CH$SMILES: CCC(C)C1C(C=CC2(O1)CC3CC(O2)CC=C(C(C(C=CC=C4COC5C4(C(C=C(C5O)C)C(=O)O CH$IUPAC: InChI=1S/C50H75NO14/c1-12-26(2)45-29(5)18-19-49(65-45)24-36-21-35(64-49)17-16-28(4)44(27(3)14-13-15-34-25-58-47-43(53)30(6)20-37(48(54)61-36)50(34,47)55)62-41-23-39(57-11)46(32(8)60-41)63-40-22-38(56-10)42(31(7)59-40)51-33(9)52/h13-16,18-20,26-27,29,31-32,35-47,53,55H,12,17,21-25H2,1-11H3,(H,51,52) CH$LINK: CAS 133305-88-1 CH$LINK: INCHIKEY ZKWQQXZUCOBISE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000147; Organic compounds; Phenylpropanoids and polyketides; Macrolides and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012058.txt b/BAFG/MSBNK-BAFG-CSL23111012058.txt index f540c9100ec..7a7a3f6e568 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012058.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012058.txt @@ -15,6 +15,7 @@ CH$SMILES: COP(=O)(OC)OC CH$IUPAC: InChI=1S/C3H9O4P/c1-5-8(4,6-2)7-3/h1-3H3 CH$LINK: CAS 512-56-1 CH$LINK: INCHIKEY WVLBCYQITXONBZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012059.txt b/BAFG/MSBNK-BAFG-CSL23111012059.txt index 73a61a1709c..d15d2456d72 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012059.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012059.txt @@ -15,6 +15,7 @@ CH$SMILES: COP(=O)(OC)OC CH$IUPAC: InChI=1S/C3H9O4P/c1-5-8(4,6-2)7-3/h1-3H3 CH$LINK: CAS 512-56-1 CH$LINK: INCHIKEY WVLBCYQITXONBZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012060.txt b/BAFG/MSBNK-BAFG-CSL23111012060.txt index 9b3de32a375..ff0040f487e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012060.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012060.txt @@ -15,6 +15,7 @@ CH$SMILES: COP(=O)(OC)OC CH$IUPAC: InChI=1S/C3H9O4P/c1-5-8(4,6-2)7-3/h1-3H3 CH$LINK: CAS 512-56-1 CH$LINK: INCHIKEY WVLBCYQITXONBZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012061.txt b/BAFG/MSBNK-BAFG-CSL23111012061.txt index 108eda37d36..063972832cc 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012061.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012061.txt @@ -15,6 +15,7 @@ CH$SMILES: COP(=O)(OC)OC CH$IUPAC: InChI=1S/C3H9O4P/c1-5-8(4,6-2)7-3/h1-3H3 CH$LINK: CAS 512-56-1 CH$LINK: INCHIKEY WVLBCYQITXONBZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012062.txt b/BAFG/MSBNK-BAFG-CSL23111012062.txt index c2608a10913..0a1b4c20040 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012062.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012062.txt @@ -15,6 +15,7 @@ CH$SMILES: COP(=O)(OC)OC CH$IUPAC: InChI=1S/C3H9O4P/c1-5-8(4,6-2)7-3/h1-3H3 CH$LINK: CAS 512-56-1 CH$LINK: INCHIKEY WVLBCYQITXONBZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012063.txt b/BAFG/MSBNK-BAFG-CSL23111012063.txt index 59a5b2e75ae..8dc27df116e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012063.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012063.txt @@ -15,6 +15,7 @@ CH$SMILES: COP(=O)(OC)OC CH$IUPAC: InChI=1S/C3H9O4P/c1-5-8(4,6-2)7-3/h1-3H3 CH$LINK: CAS 512-56-1 CH$LINK: INCHIKEY WVLBCYQITXONBZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012064.txt b/BAFG/MSBNK-BAFG-CSL23111012064.txt index 2247b1f376f..b5c26462f1d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012064.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012064.txt @@ -15,6 +15,7 @@ CH$SMILES: COP(=O)(OC)OC CH$IUPAC: InChI=1S/C3H9O4P/c1-5-8(4,6-2)7-3/h1-3H3 CH$LINK: CAS 512-56-1 CH$LINK: INCHIKEY WVLBCYQITXONBZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012065.txt b/BAFG/MSBNK-BAFG-CSL23111012065.txt index 094e509fcf7..020f01a73d6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012065.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012065.txt @@ -15,6 +15,7 @@ CH$SMILES: COP(=O)(OC)OC CH$IUPAC: InChI=1S/C3H9O4P/c1-5-8(4,6-2)7-3/h1-3H3 CH$LINK: CAS 512-56-1 CH$LINK: INCHIKEY WVLBCYQITXONBZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012066.txt b/BAFG/MSBNK-BAFG-CSL23111012066.txt index dd435632fa5..dc1585b1d02 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012066.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012066.txt @@ -15,6 +15,7 @@ CH$SMILES: COP(=O)(OC)OC CH$IUPAC: InChI=1S/C3H9O4P/c1-5-8(4,6-2)7-3/h1-3H3 CH$LINK: CAS 512-56-1 CH$LINK: INCHIKEY WVLBCYQITXONBZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012067.txt b/BAFG/MSBNK-BAFG-CSL23111012067.txt index af52e3b4016..6842241fa62 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012067.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012067.txt @@ -15,6 +15,7 @@ CH$SMILES: COP(=O)(OC)OC CH$IUPAC: InChI=1S/C3H9O4P/c1-5-8(4,6-2)7-3/h1-3H3 CH$LINK: CAS 512-56-1 CH$LINK: INCHIKEY WVLBCYQITXONBZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012068.txt b/BAFG/MSBNK-BAFG-CSL23111012068.txt index d6aa74c0904..99a8311944f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012068.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012068.txt @@ -15,6 +15,7 @@ CH$SMILES: COP(=O)(OC)OC CH$IUPAC: InChI=1S/C3H9O4P/c1-5-8(4,6-2)7-3/h1-3H3 CH$LINK: CAS 512-56-1 CH$LINK: INCHIKEY WVLBCYQITXONBZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012069.txt b/BAFG/MSBNK-BAFG-CSL23111012069.txt index a533977b5f6..4ff1b3c59f3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012069.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012069.txt @@ -15,6 +15,7 @@ CH$SMILES: COP(=O)(OC)OC CH$IUPAC: InChI=1S/C3H9O4P/c1-5-8(4,6-2)7-3/h1-3H3 CH$LINK: CAS 512-56-1 CH$LINK: INCHIKEY WVLBCYQITXONBZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012070.txt b/BAFG/MSBNK-BAFG-CSL23111012070.txt index 1f095b3f4dc..736ef934312 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012070.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012070.txt @@ -15,6 +15,7 @@ CH$SMILES: COP(=O)(OC)OC CH$IUPAC: InChI=1S/C3H9O4P/c1-5-8(4,6-2)7-3/h1-3H3 CH$LINK: CAS 512-56-1 CH$LINK: INCHIKEY WVLBCYQITXONBZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012071.txt b/BAFG/MSBNK-BAFG-CSL23111012071.txt index 39bde44ebe6..348fc9cd69e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012071.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012071.txt @@ -15,6 +15,7 @@ CH$SMILES: COP(=O)(OC)OC CH$IUPAC: InChI=1S/C3H9O4P/c1-5-8(4,6-2)7-3/h1-3H3 CH$LINK: CAS 512-56-1 CH$LINK: INCHIKEY WVLBCYQITXONBZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012072.txt b/BAFG/MSBNK-BAFG-CSL23111012072.txt index 0d6ceb6c822..94970736e38 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012072.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012072.txt @@ -15,6 +15,7 @@ CH$SMILES: COP(=O)(OC)OC CH$IUPAC: InChI=1S/C3H9O4P/c1-5-8(4,6-2)7-3/h1-3H3 CH$LINK: CAS 512-56-1 CH$LINK: INCHIKEY WVLBCYQITXONBZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012073.txt b/BAFG/MSBNK-BAFG-CSL23111012073.txt index ffe5fb77a67..084c9288a8b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012073.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012073.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NCC(COC1=CC=C(C=C1)CC(=O)O)O CH$IUPAC: InChI=1S/C14H21NO4/c1-10(2)15-8-12(16)9-19-13-5-3-11(4-6-13)7-14(17)18/h3-6,10,12,15-16H,7-9H2,1-2H3,(H,17,18) CH$LINK: CAS 56392-14-4 CH$LINK: INCHIKEY PUQIRTNPJRFRCZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002341; Organic compounds; Benzenoids; Phenol ethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012074.txt b/BAFG/MSBNK-BAFG-CSL23111012074.txt index 1cb2203b2ea..24b9f9e1094 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012074.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012074.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NCC(COC1=CC=C(C=C1)CC(=O)O)O CH$IUPAC: InChI=1S/C14H21NO4/c1-10(2)15-8-12(16)9-19-13-5-3-11(4-6-13)7-14(17)18/h3-6,10,12,15-16H,7-9H2,1-2H3,(H,17,18) CH$LINK: CAS 56392-14-4 CH$LINK: INCHIKEY PUQIRTNPJRFRCZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002341; Organic compounds; Benzenoids; Phenol ethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012075.txt b/BAFG/MSBNK-BAFG-CSL23111012075.txt index 7cbc1e4f397..1c2093bc5de 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012075.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012075.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NCC(COC1=CC=C(C=C1)CC(=O)O)O CH$IUPAC: InChI=1S/C14H21NO4/c1-10(2)15-8-12(16)9-19-13-5-3-11(4-6-13)7-14(17)18/h3-6,10,12,15-16H,7-9H2,1-2H3,(H,17,18) CH$LINK: CAS 56392-14-4 CH$LINK: INCHIKEY PUQIRTNPJRFRCZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002341; Organic compounds; Benzenoids; Phenol ethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012076.txt b/BAFG/MSBNK-BAFG-CSL23111012076.txt index 17b7a5e0291..c454ddcdc5a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012076.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012076.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NCC(COC1=CC=C(C=C1)CC(=O)O)O CH$IUPAC: InChI=1S/C14H21NO4/c1-10(2)15-8-12(16)9-19-13-5-3-11(4-6-13)7-14(17)18/h3-6,10,12,15-16H,7-9H2,1-2H3,(H,17,18) CH$LINK: CAS 56392-14-4 CH$LINK: INCHIKEY PUQIRTNPJRFRCZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002341; Organic compounds; Benzenoids; Phenol ethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012077.txt b/BAFG/MSBNK-BAFG-CSL23111012077.txt index bde1e3bb503..a8f1ad48ded 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012077.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012077.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NCC(COC1=CC=C(C=C1)CC(=O)O)O CH$IUPAC: InChI=1S/C14H21NO4/c1-10(2)15-8-12(16)9-19-13-5-3-11(4-6-13)7-14(17)18/h3-6,10,12,15-16H,7-9H2,1-2H3,(H,17,18) CH$LINK: CAS 56392-14-4 CH$LINK: INCHIKEY PUQIRTNPJRFRCZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002341; Organic compounds; Benzenoids; Phenol ethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012078.txt b/BAFG/MSBNK-BAFG-CSL23111012078.txt index 3680227ca97..b2521932a2b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012078.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012078.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NCC(COC1=CC=C(C=C1)CC(=O)O)O CH$IUPAC: InChI=1S/C14H21NO4/c1-10(2)15-8-12(16)9-19-13-5-3-11(4-6-13)7-14(17)18/h3-6,10,12,15-16H,7-9H2,1-2H3,(H,17,18) CH$LINK: CAS 56392-14-4 CH$LINK: INCHIKEY PUQIRTNPJRFRCZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002341; Organic compounds; Benzenoids; Phenol ethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012079.txt b/BAFG/MSBNK-BAFG-CSL23111012079.txt index a8326f9cec5..25128eb031f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012079.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012079.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NCC(COC1=CC=C(C=C1)CC(=O)O)O CH$IUPAC: InChI=1S/C14H21NO4/c1-10(2)15-8-12(16)9-19-13-5-3-11(4-6-13)7-14(17)18/h3-6,10,12,15-16H,7-9H2,1-2H3,(H,17,18) CH$LINK: CAS 56392-14-4 CH$LINK: INCHIKEY PUQIRTNPJRFRCZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002341; Organic compounds; Benzenoids; Phenol ethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012080.txt b/BAFG/MSBNK-BAFG-CSL23111012080.txt index 26be89ae55b..3cf89382de0 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012080.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012080.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NCC(COC1=CC=C(C=C1)CC(=O)O)O CH$IUPAC: InChI=1S/C14H21NO4/c1-10(2)15-8-12(16)9-19-13-5-3-11(4-6-13)7-14(17)18/h3-6,10,12,15-16H,7-9H2,1-2H3,(H,17,18) CH$LINK: CAS 56392-14-4 CH$LINK: INCHIKEY PUQIRTNPJRFRCZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002341; Organic compounds; Benzenoids; Phenol ethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012081.txt b/BAFG/MSBNK-BAFG-CSL23111012081.txt index 1a1dc76aead..c265db66de9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012081.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012081.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NCC(COC1=CC=C(C=C1)CC(=O)O)O CH$IUPAC: InChI=1S/C14H21NO4/c1-10(2)15-8-12(16)9-19-13-5-3-11(4-6-13)7-14(17)18/h3-6,10,12,15-16H,7-9H2,1-2H3,(H,17,18) CH$LINK: CAS 56392-14-4 CH$LINK: INCHIKEY PUQIRTNPJRFRCZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002341; Organic compounds; Benzenoids; Phenol ethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012082.txt b/BAFG/MSBNK-BAFG-CSL23111012082.txt index fefc66a8d3e..812fe05cdd9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012082.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012082.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NCC(COC1=CC=C(C=C1)CC(=O)O)O CH$IUPAC: InChI=1S/C14H21NO4/c1-10(2)15-8-12(16)9-19-13-5-3-11(4-6-13)7-14(17)18/h3-6,10,12,15-16H,7-9H2,1-2H3,(H,17,18) CH$LINK: CAS 56392-14-4 CH$LINK: INCHIKEY PUQIRTNPJRFRCZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002341; Organic compounds; Benzenoids; Phenol ethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012083.txt b/BAFG/MSBNK-BAFG-CSL23111012083.txt index c28bc3c488c..f7da1aa88b9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012083.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012083.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NCC(COC1=CC=C(C=C1)CC(=O)O)O CH$IUPAC: InChI=1S/C14H21NO4/c1-10(2)15-8-12(16)9-19-13-5-3-11(4-6-13)7-14(17)18/h3-6,10,12,15-16H,7-9H2,1-2H3,(H,17,18) CH$LINK: CAS 56392-14-4 CH$LINK: INCHIKEY PUQIRTNPJRFRCZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002341; Organic compounds; Benzenoids; Phenol ethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012084.txt b/BAFG/MSBNK-BAFG-CSL23111012084.txt index c7151d5250f..8e0b9252dbe 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012084.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012084.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NCC(COC1=CC=C(C=C1)CC(=O)O)O CH$IUPAC: InChI=1S/C14H21NO4/c1-10(2)15-8-12(16)9-19-13-5-3-11(4-6-13)7-14(17)18/h3-6,10,12,15-16H,7-9H2,1-2H3,(H,17,18) CH$LINK: CAS 56392-14-4 CH$LINK: INCHIKEY PUQIRTNPJRFRCZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002341; Organic compounds; Benzenoids; Phenol ethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012085.txt b/BAFG/MSBNK-BAFG-CSL23111012085.txt index 16728e073eb..731ded73523 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012085.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012085.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NCC(COC1=CC=C(C=C1)CC(=O)O)O CH$IUPAC: InChI=1S/C14H21NO4/c1-10(2)15-8-12(16)9-19-13-5-3-11(4-6-13)7-14(17)18/h3-6,10,12,15-16H,7-9H2,1-2H3,(H,17,18) CH$LINK: CAS 56392-14-4 CH$LINK: INCHIKEY PUQIRTNPJRFRCZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002341; Organic compounds; Benzenoids; Phenol ethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012086.txt b/BAFG/MSBNK-BAFG-CSL23111012086.txt index 356a3ac60c7..c068e598986 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012086.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012086.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NCC(COC1=CC=C(C=C1)CC(=O)O)O CH$IUPAC: InChI=1S/C14H21NO4/c1-10(2)15-8-12(16)9-19-13-5-3-11(4-6-13)7-14(17)18/h3-6,10,12,15-16H,7-9H2,1-2H3,(H,17,18) CH$LINK: CAS 56392-14-4 CH$LINK: INCHIKEY PUQIRTNPJRFRCZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002341; Organic compounds; Benzenoids; Phenol ethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012087.txt b/BAFG/MSBNK-BAFG-CSL23111012087.txt index 4dedd8dd661..e21913ddea3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012087.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012087.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NCC(COC1=CC=C(C=C1)CC(=O)O)O CH$IUPAC: InChI=1S/C14H21NO4/c1-10(2)15-8-12(16)9-19-13-5-3-11(4-6-13)7-14(17)18/h3-6,10,12,15-16H,7-9H2,1-2H3,(H,17,18) CH$LINK: CAS 56392-14-4 CH$LINK: INCHIKEY PUQIRTNPJRFRCZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002341; Organic compounds; Benzenoids; Phenol ethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012088.txt b/BAFG/MSBNK-BAFG-CSL23111012088.txt index 18e252df206..124505c2d63 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012088.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012088.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NCC(COC1=CC=C(C=C1)CC(=O)O)O CH$IUPAC: InChI=1S/C14H21NO4/c1-10(2)15-8-12(16)9-19-13-5-3-11(4-6-13)7-14(17)18/h3-6,10,12,15-16H,7-9H2,1-2H3,(H,17,18) CH$LINK: CAS 56392-14-4 CH$LINK: INCHIKEY PUQIRTNPJRFRCZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002341; Organic compounds; Benzenoids; Phenol ethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012089.txt b/BAFG/MSBNK-BAFG-CSL23111012089.txt index 797ed6aecb4..efd3979bb22 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012089.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012089.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)NCC1CN(C(=O)O1)C2=CC(=C(C=C2)N3CCOCC3)F CH$IUPAC: InChI=1S/C16H20FN3O4/c1-11(21)18-9-13-10-20(16(22)24-13)12-2-3-15(14(17)8-12)19-4-6-23-7-5-19/h2-3,8,13H,4-7,9-10H2,1H3,(H,18,21) CH$LINK: CAS 165800-03-3 CH$LINK: INCHIKEY TYZROVQLWOKYKF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000392; Organic compounds; Organoheterocyclic compounds; Oxazinanes; Morpholines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012090.txt b/BAFG/MSBNK-BAFG-CSL23111012090.txt index abeef138bf0..6b371bf2742 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012090.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012090.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)NCC1CN(C(=O)O1)C2=CC(=C(C=C2)N3CCOCC3)F CH$IUPAC: InChI=1S/C16H20FN3O4/c1-11(21)18-9-13-10-20(16(22)24-13)12-2-3-15(14(17)8-12)19-4-6-23-7-5-19/h2-3,8,13H,4-7,9-10H2,1H3,(H,18,21) CH$LINK: CAS 165800-03-3 CH$LINK: INCHIKEY TYZROVQLWOKYKF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000392; Organic compounds; Organoheterocyclic compounds; Oxazinanes; Morpholines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012091.txt b/BAFG/MSBNK-BAFG-CSL23111012091.txt index 4e566a11cdd..6e2d6a83ba7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012091.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012091.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)NCC1CN(C(=O)O1)C2=CC(=C(C=C2)N3CCOCC3)F CH$IUPAC: InChI=1S/C16H20FN3O4/c1-11(21)18-9-13-10-20(16(22)24-13)12-2-3-15(14(17)8-12)19-4-6-23-7-5-19/h2-3,8,13H,4-7,9-10H2,1H3,(H,18,21) CH$LINK: CAS 165800-03-3 CH$LINK: INCHIKEY TYZROVQLWOKYKF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000392; Organic compounds; Organoheterocyclic compounds; Oxazinanes; Morpholines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012092.txt b/BAFG/MSBNK-BAFG-CSL23111012092.txt index 7f9f1fac464..b8a27864814 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012092.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012092.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)NCC1CN(C(=O)O1)C2=CC(=C(C=C2)N3CCOCC3)F CH$IUPAC: InChI=1S/C16H20FN3O4/c1-11(21)18-9-13-10-20(16(22)24-13)12-2-3-15(14(17)8-12)19-4-6-23-7-5-19/h2-3,8,13H,4-7,9-10H2,1H3,(H,18,21) CH$LINK: CAS 165800-03-3 CH$LINK: INCHIKEY TYZROVQLWOKYKF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000392; Organic compounds; Organoheterocyclic compounds; Oxazinanes; Morpholines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012093.txt b/BAFG/MSBNK-BAFG-CSL23111012093.txt index 4a97536a4ec..7a59fd4234f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012093.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012093.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)NCC1CN(C(=O)O1)C2=CC(=C(C=C2)N3CCOCC3)F CH$IUPAC: InChI=1S/C16H20FN3O4/c1-11(21)18-9-13-10-20(16(22)24-13)12-2-3-15(14(17)8-12)19-4-6-23-7-5-19/h2-3,8,13H,4-7,9-10H2,1H3,(H,18,21) CH$LINK: CAS 165800-03-3 CH$LINK: INCHIKEY TYZROVQLWOKYKF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000392; Organic compounds; Organoheterocyclic compounds; Oxazinanes; Morpholines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012094.txt b/BAFG/MSBNK-BAFG-CSL23111012094.txt index cb51978d65b..538ae1d796d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012094.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012094.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)NCC1CN(C(=O)O1)C2=CC(=C(C=C2)N3CCOCC3)F CH$IUPAC: InChI=1S/C16H20FN3O4/c1-11(21)18-9-13-10-20(16(22)24-13)12-2-3-15(14(17)8-12)19-4-6-23-7-5-19/h2-3,8,13H,4-7,9-10H2,1H3,(H,18,21) CH$LINK: CAS 165800-03-3 CH$LINK: INCHIKEY TYZROVQLWOKYKF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000392; Organic compounds; Organoheterocyclic compounds; Oxazinanes; Morpholines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012095.txt b/BAFG/MSBNK-BAFG-CSL23111012095.txt index 10c462484c7..013bfae9dc4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012095.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012095.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)NCC1CN(C(=O)O1)C2=CC(=C(C=C2)N3CCOCC3)F CH$IUPAC: InChI=1S/C16H20FN3O4/c1-11(21)18-9-13-10-20(16(22)24-13)12-2-3-15(14(17)8-12)19-4-6-23-7-5-19/h2-3,8,13H,4-7,9-10H2,1H3,(H,18,21) CH$LINK: CAS 165800-03-3 CH$LINK: INCHIKEY TYZROVQLWOKYKF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000392; Organic compounds; Organoheterocyclic compounds; Oxazinanes; Morpholines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012096.txt b/BAFG/MSBNK-BAFG-CSL23111012096.txt index e922ea1bc03..03b7797192d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012096.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012096.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)NCC1CN(C(=O)O1)C2=CC(=C(C=C2)N3CCOCC3)F CH$IUPAC: InChI=1S/C16H20FN3O4/c1-11(21)18-9-13-10-20(16(22)24-13)12-2-3-15(14(17)8-12)19-4-6-23-7-5-19/h2-3,8,13H,4-7,9-10H2,1H3,(H,18,21) CH$LINK: CAS 165800-03-3 CH$LINK: INCHIKEY TYZROVQLWOKYKF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000392; Organic compounds; Organoheterocyclic compounds; Oxazinanes; Morpholines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012097.txt b/BAFG/MSBNK-BAFG-CSL23111012097.txt index 74a6dd66491..75f4aa8bff0 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012097.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012097.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)NCC1CN(C(=O)O1)C2=CC(=C(C=C2)N3CCOCC3)F CH$IUPAC: InChI=1S/C16H20FN3O4/c1-11(21)18-9-13-10-20(16(22)24-13)12-2-3-15(14(17)8-12)19-4-6-23-7-5-19/h2-3,8,13H,4-7,9-10H2,1H3,(H,18,21) CH$LINK: CAS 165800-03-3 CH$LINK: INCHIKEY TYZROVQLWOKYKF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000392; Organic compounds; Organoheterocyclic compounds; Oxazinanes; Morpholines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012098.txt b/BAFG/MSBNK-BAFG-CSL23111012098.txt index 052d992e9b4..5f58a660271 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012098.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012098.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)NCC1CN(C(=O)O1)C2=CC(=C(C=C2)N3CCOCC3)F CH$IUPAC: InChI=1S/C16H20FN3O4/c1-11(21)18-9-13-10-20(16(22)24-13)12-2-3-15(14(17)8-12)19-4-6-23-7-5-19/h2-3,8,13H,4-7,9-10H2,1H3,(H,18,21) CH$LINK: CAS 165800-03-3 CH$LINK: INCHIKEY TYZROVQLWOKYKF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000392; Organic compounds; Organoheterocyclic compounds; Oxazinanes; Morpholines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012099.txt b/BAFG/MSBNK-BAFG-CSL23111012099.txt index 590c511fc4e..8d3ccdd2a5e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012099.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012099.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)NCC1CN(C(=O)O1)C2=CC(=C(C=C2)N3CCOCC3)F CH$IUPAC: InChI=1S/C16H20FN3O4/c1-11(21)18-9-13-10-20(16(22)24-13)12-2-3-15(14(17)8-12)19-4-6-23-7-5-19/h2-3,8,13H,4-7,9-10H2,1H3,(H,18,21) CH$LINK: CAS 165800-03-3 CH$LINK: INCHIKEY TYZROVQLWOKYKF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000392; Organic compounds; Organoheterocyclic compounds; Oxazinanes; Morpholines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012100.txt b/BAFG/MSBNK-BAFG-CSL23111012100.txt index ae3c07a4d8d..22148283174 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012100.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012100.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)NCC1CN(C(=O)O1)C2=CC(=C(C=C2)N3CCOCC3)F CH$IUPAC: InChI=1S/C16H20FN3O4/c1-11(21)18-9-13-10-20(16(22)24-13)12-2-3-15(14(17)8-12)19-4-6-23-7-5-19/h2-3,8,13H,4-7,9-10H2,1H3,(H,18,21) CH$LINK: CAS 165800-03-3 CH$LINK: INCHIKEY TYZROVQLWOKYKF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000392; Organic compounds; Organoheterocyclic compounds; Oxazinanes; Morpholines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012101.txt b/BAFG/MSBNK-BAFG-CSL23111012101.txt index cf6202fa7f7..71361759690 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012101.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012101.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)NCC1CN(C(=O)O1)C2=CC(=C(C=C2)N3CCOCC3)F CH$IUPAC: InChI=1S/C16H20FN3O4/c1-11(21)18-9-13-10-20(16(22)24-13)12-2-3-15(14(17)8-12)19-4-6-23-7-5-19/h2-3,8,13H,4-7,9-10H2,1H3,(H,18,21) CH$LINK: CAS 165800-03-3 CH$LINK: INCHIKEY TYZROVQLWOKYKF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000392; Organic compounds; Organoheterocyclic compounds; Oxazinanes; Morpholines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012102.txt b/BAFG/MSBNK-BAFG-CSL23111012102.txt index 00a2fe655f3..a409151e3a9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012102.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012102.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)NCC1CN(C(=O)O1)C2=CC(=C(C=C2)N3CCOCC3)F CH$IUPAC: InChI=1S/C16H20FN3O4/c1-11(21)18-9-13-10-20(16(22)24-13)12-2-3-15(14(17)8-12)19-4-6-23-7-5-19/h2-3,8,13H,4-7,9-10H2,1H3,(H,18,21) CH$LINK: CAS 165800-03-3 CH$LINK: INCHIKEY TYZROVQLWOKYKF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000392; Organic compounds; Organoheterocyclic compounds; Oxazinanes; Morpholines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012103.txt b/BAFG/MSBNK-BAFG-CSL23111012103.txt index 0faf359198f..5f0ac0aba1e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012103.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012103.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)NCC1CN(C(=O)O1)C2=CC(=C(C=C2)N3CCOCC3)F CH$IUPAC: InChI=1S/C16H20FN3O4/c1-11(21)18-9-13-10-20(16(22)24-13)12-2-3-15(14(17)8-12)19-4-6-23-7-5-19/h2-3,8,13H,4-7,9-10H2,1H3,(H,18,21) CH$LINK: CAS 165800-03-3 CH$LINK: INCHIKEY TYZROVQLWOKYKF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000392; Organic compounds; Organoheterocyclic compounds; Oxazinanes; Morpholines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012104.txt b/BAFG/MSBNK-BAFG-CSL23111012104.txt index 12ae1f9fa80..24d9d57c61c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012104.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012104.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)NCC1CN(C(=O)O1)C2=CC(=C(C=C2)N3CCOCC3)F CH$IUPAC: InChI=1S/C16H20FN3O4/c1-11(21)18-9-13-10-20(16(22)24-13)12-2-3-15(14(17)8-12)19-4-6-23-7-5-19/h2-3,8,13H,4-7,9-10H2,1H3,(H,18,21) CH$LINK: CAS 165800-03-3 CH$LINK: INCHIKEY TYZROVQLWOKYKF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000392; Organic compounds; Organoheterocyclic compounds; Oxazinanes; Morpholines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012105.txt b/BAFG/MSBNK-BAFG-CSL23111012105.txt index 922809e582b..44f7f562c7e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012105.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012105.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(=O)N(N1C)C2=CC=CC=C2)C(C)C CH$IUPAC: InChI=1S/C14H18N2O/c1-10(2)13-11(3)15(4)16(14(13)17)12-8-6-5-7-9-12/h5-10H,1-4H3 CH$LINK: CAS 479-92-5 CH$LINK: INCHIKEY PXWLVJLKJGVOKE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000087; Organic compounds; Organoheterocyclic compounds; Azoles; Pyrazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012106.txt b/BAFG/MSBNK-BAFG-CSL23111012106.txt index aeee74de848..dec1ac962f3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012106.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012106.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(=O)N(N1C)C2=CC=CC=C2)C(C)C CH$IUPAC: InChI=1S/C14H18N2O/c1-10(2)13-11(3)15(4)16(14(13)17)12-8-6-5-7-9-12/h5-10H,1-4H3 CH$LINK: CAS 479-92-5 CH$LINK: INCHIKEY PXWLVJLKJGVOKE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000087; Organic compounds; Organoheterocyclic compounds; Azoles; Pyrazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012107.txt b/BAFG/MSBNK-BAFG-CSL23111012107.txt index 515eeca2e3b..d83ea8b44a6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012107.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012107.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(=O)N(N1C)C2=CC=CC=C2)C(C)C CH$IUPAC: InChI=1S/C14H18N2O/c1-10(2)13-11(3)15(4)16(14(13)17)12-8-6-5-7-9-12/h5-10H,1-4H3 CH$LINK: CAS 479-92-5 CH$LINK: INCHIKEY PXWLVJLKJGVOKE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000087; Organic compounds; Organoheterocyclic compounds; Azoles; Pyrazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012108.txt b/BAFG/MSBNK-BAFG-CSL23111012108.txt index 717c1c9ac27..425f63803bf 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012108.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012108.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(=O)N(N1C)C2=CC=CC=C2)C(C)C CH$IUPAC: InChI=1S/C14H18N2O/c1-10(2)13-11(3)15(4)16(14(13)17)12-8-6-5-7-9-12/h5-10H,1-4H3 CH$LINK: CAS 479-92-5 CH$LINK: INCHIKEY PXWLVJLKJGVOKE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000087; Organic compounds; Organoheterocyclic compounds; Azoles; Pyrazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012109.txt b/BAFG/MSBNK-BAFG-CSL23111012109.txt index 6fdfa9aef87..4bfc44554e1 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012109.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012109.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(=O)N(N1C)C2=CC=CC=C2)C(C)C CH$IUPAC: InChI=1S/C14H18N2O/c1-10(2)13-11(3)15(4)16(14(13)17)12-8-6-5-7-9-12/h5-10H,1-4H3 CH$LINK: CAS 479-92-5 CH$LINK: INCHIKEY PXWLVJLKJGVOKE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000087; Organic compounds; Organoheterocyclic compounds; Azoles; Pyrazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012110.txt b/BAFG/MSBNK-BAFG-CSL23111012110.txt index 4b6a211e479..43807d776cf 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012110.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012110.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(=O)N(N1C)C2=CC=CC=C2)C(C)C CH$IUPAC: InChI=1S/C14H18N2O/c1-10(2)13-11(3)15(4)16(14(13)17)12-8-6-5-7-9-12/h5-10H,1-4H3 CH$LINK: CAS 479-92-5 CH$LINK: INCHIKEY PXWLVJLKJGVOKE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000087; Organic compounds; Organoheterocyclic compounds; Azoles; Pyrazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012111.txt b/BAFG/MSBNK-BAFG-CSL23111012111.txt index 74eaf95cccf..7618ea54616 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012111.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012111.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(=O)N(N1C)C2=CC=CC=C2)C(C)C CH$IUPAC: InChI=1S/C14H18N2O/c1-10(2)13-11(3)15(4)16(14(13)17)12-8-6-5-7-9-12/h5-10H,1-4H3 CH$LINK: CAS 479-92-5 CH$LINK: INCHIKEY PXWLVJLKJGVOKE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000087; Organic compounds; Organoheterocyclic compounds; Azoles; Pyrazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012112.txt b/BAFG/MSBNK-BAFG-CSL23111012112.txt index ca905dd4520..a2d29856132 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012112.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012112.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(=O)N(N1C)C2=CC=CC=C2)C(C)C CH$IUPAC: InChI=1S/C14H18N2O/c1-10(2)13-11(3)15(4)16(14(13)17)12-8-6-5-7-9-12/h5-10H,1-4H3 CH$LINK: CAS 479-92-5 CH$LINK: INCHIKEY PXWLVJLKJGVOKE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000087; Organic compounds; Organoheterocyclic compounds; Azoles; Pyrazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012113.txt b/BAFG/MSBNK-BAFG-CSL23111012113.txt index 3037166e693..c1066e9054f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012113.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012113.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(=O)N(N1C)C2=CC=CC=C2)C(C)C CH$IUPAC: InChI=1S/C14H18N2O/c1-10(2)13-11(3)15(4)16(14(13)17)12-8-6-5-7-9-12/h5-10H,1-4H3 CH$LINK: CAS 479-92-5 CH$LINK: INCHIKEY PXWLVJLKJGVOKE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000087; Organic compounds; Organoheterocyclic compounds; Azoles; Pyrazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012114.txt b/BAFG/MSBNK-BAFG-CSL23111012114.txt index 9d36c649275..69d0bc8e124 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012114.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012114.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(=O)N(N1C)C2=CC=CC=C2)C(C)C CH$IUPAC: InChI=1S/C14H18N2O/c1-10(2)13-11(3)15(4)16(14(13)17)12-8-6-5-7-9-12/h5-10H,1-4H3 CH$LINK: CAS 479-92-5 CH$LINK: INCHIKEY PXWLVJLKJGVOKE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000087; Organic compounds; Organoheterocyclic compounds; Azoles; Pyrazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012115.txt b/BAFG/MSBNK-BAFG-CSL23111012115.txt index ba8bd31023b..aaae06306b4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012115.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012115.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(=O)N(N1C)C2=CC=CC=C2)C(C)C CH$IUPAC: InChI=1S/C14H18N2O/c1-10(2)13-11(3)15(4)16(14(13)17)12-8-6-5-7-9-12/h5-10H,1-4H3 CH$LINK: CAS 479-92-5 CH$LINK: INCHIKEY PXWLVJLKJGVOKE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000087; Organic compounds; Organoheterocyclic compounds; Azoles; Pyrazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012116.txt b/BAFG/MSBNK-BAFG-CSL23111012116.txt index d5939578c2c..86646c1ff06 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012116.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012116.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(=O)N(N1C)C2=CC=CC=C2)C(C)C CH$IUPAC: InChI=1S/C14H18N2O/c1-10(2)13-11(3)15(4)16(14(13)17)12-8-6-5-7-9-12/h5-10H,1-4H3 CH$LINK: CAS 479-92-5 CH$LINK: INCHIKEY PXWLVJLKJGVOKE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000087; Organic compounds; Organoheterocyclic compounds; Azoles; Pyrazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012117.txt b/BAFG/MSBNK-BAFG-CSL23111012117.txt index a19917d777c..f0e41c9185a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012117.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012117.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(=O)N(N1C)C2=CC=CC=C2)C(C)C CH$IUPAC: InChI=1S/C14H18N2O/c1-10(2)13-11(3)15(4)16(14(13)17)12-8-6-5-7-9-12/h5-10H,1-4H3 CH$LINK: CAS 479-92-5 CH$LINK: INCHIKEY PXWLVJLKJGVOKE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000087; Organic compounds; Organoheterocyclic compounds; Azoles; Pyrazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012118.txt b/BAFG/MSBNK-BAFG-CSL23111012118.txt index 75d1c46df2b..3d8dbdf25e0 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012118.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012118.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(=O)N(N1C)C2=CC=CC=C2)C(C)C CH$IUPAC: InChI=1S/C14H18N2O/c1-10(2)13-11(3)15(4)16(14(13)17)12-8-6-5-7-9-12/h5-10H,1-4H3 CH$LINK: CAS 479-92-5 CH$LINK: INCHIKEY PXWLVJLKJGVOKE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000087; Organic compounds; Organoheterocyclic compounds; Azoles; Pyrazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012119.txt b/BAFG/MSBNK-BAFG-CSL23111012119.txt index 8a17d9d48d5..8f151677a1c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012119.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012119.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(=O)N(N1C)C2=CC=CC=C2)C(C)C CH$IUPAC: InChI=1S/C14H18N2O/c1-10(2)13-11(3)15(4)16(14(13)17)12-8-6-5-7-9-12/h5-10H,1-4H3 CH$LINK: CAS 479-92-5 CH$LINK: INCHIKEY PXWLVJLKJGVOKE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000087; Organic compounds; Organoheterocyclic compounds; Azoles; Pyrazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012120.txt b/BAFG/MSBNK-BAFG-CSL23111012120.txt index 0e4ec22b814..0b879f8a61d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012120.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012120.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(=O)N(N1C)C2=CC=CC=C2)C(C)C CH$IUPAC: InChI=1S/C14H18N2O/c1-10(2)13-11(3)15(4)16(14(13)17)12-8-6-5-7-9-12/h5-10H,1-4H3 CH$LINK: CAS 479-92-5 CH$LINK: INCHIKEY PXWLVJLKJGVOKE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000087; Organic compounds; Organoheterocyclic compounds; Azoles; Pyrazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012121.txt b/BAFG/MSBNK-BAFG-CSL23111012121.txt index ddb0f2c9d39..82ede83cd73 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012121.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012121.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCC(CC)COP(=O)(OC1=CC=CC=C1)OC2=CC=CC=C2 CH$IUPAC: InChI=1S/C20H27O4P/c1-3-5-12-18(4-2)17-22-25(21,23-19-13-8-6-9-14-19)24-20-15-10-7-11-16-20/h6-11,13-16,18H,3-5,12,17H2,1-2H3 CH$LINK: CAS 1241-94-7 CH$LINK: INCHIKEY CGSLYBDCEGBZCG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012122.txt b/BAFG/MSBNK-BAFG-CSL23111012122.txt index fb85d2001eb..7219dbaf7c6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012122.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012122.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCC(CC)COP(=O)(OC1=CC=CC=C1)OC2=CC=CC=C2 CH$IUPAC: InChI=1S/C20H27O4P/c1-3-5-12-18(4-2)17-22-25(21,23-19-13-8-6-9-14-19)24-20-15-10-7-11-16-20/h6-11,13-16,18H,3-5,12,17H2,1-2H3 CH$LINK: CAS 1241-94-7 CH$LINK: INCHIKEY CGSLYBDCEGBZCG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012123.txt b/BAFG/MSBNK-BAFG-CSL23111012123.txt index 9d1c959c47c..c1b78f2b309 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012123.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012123.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCC(CC)COP(=O)(OC1=CC=CC=C1)OC2=CC=CC=C2 CH$IUPAC: InChI=1S/C20H27O4P/c1-3-5-12-18(4-2)17-22-25(21,23-19-13-8-6-9-14-19)24-20-15-10-7-11-16-20/h6-11,13-16,18H,3-5,12,17H2,1-2H3 CH$LINK: CAS 1241-94-7 CH$LINK: INCHIKEY CGSLYBDCEGBZCG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012124.txt b/BAFG/MSBNK-BAFG-CSL23111012124.txt index 39e051717b5..fed4a8537a8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012124.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012124.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCC(CC)COP(=O)(OC1=CC=CC=C1)OC2=CC=CC=C2 CH$IUPAC: InChI=1S/C20H27O4P/c1-3-5-12-18(4-2)17-22-25(21,23-19-13-8-6-9-14-19)24-20-15-10-7-11-16-20/h6-11,13-16,18H,3-5,12,17H2,1-2H3 CH$LINK: CAS 1241-94-7 CH$LINK: INCHIKEY CGSLYBDCEGBZCG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012125.txt b/BAFG/MSBNK-BAFG-CSL23111012125.txt index 0171a3ac531..f698426882e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012125.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012125.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCC(CC)COP(=O)(OC1=CC=CC=C1)OC2=CC=CC=C2 CH$IUPAC: InChI=1S/C20H27O4P/c1-3-5-12-18(4-2)17-22-25(21,23-19-13-8-6-9-14-19)24-20-15-10-7-11-16-20/h6-11,13-16,18H,3-5,12,17H2,1-2H3 CH$LINK: CAS 1241-94-7 CH$LINK: INCHIKEY CGSLYBDCEGBZCG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012126.txt b/BAFG/MSBNK-BAFG-CSL23111012126.txt index b2ca0c8d018..2174f1cadc0 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012126.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012126.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCC(CC)COP(=O)(OC1=CC=CC=C1)OC2=CC=CC=C2 CH$IUPAC: InChI=1S/C20H27O4P/c1-3-5-12-18(4-2)17-22-25(21,23-19-13-8-6-9-14-19)24-20-15-10-7-11-16-20/h6-11,13-16,18H,3-5,12,17H2,1-2H3 CH$LINK: CAS 1241-94-7 CH$LINK: INCHIKEY CGSLYBDCEGBZCG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012127.txt b/BAFG/MSBNK-BAFG-CSL23111012127.txt index 100be23c10e..3b3d5773586 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012127.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012127.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCC(CC)COP(=O)(OC1=CC=CC=C1)OC2=CC=CC=C2 CH$IUPAC: InChI=1S/C20H27O4P/c1-3-5-12-18(4-2)17-22-25(21,23-19-13-8-6-9-14-19)24-20-15-10-7-11-16-20/h6-11,13-16,18H,3-5,12,17H2,1-2H3 CH$LINK: CAS 1241-94-7 CH$LINK: INCHIKEY CGSLYBDCEGBZCG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012128.txt b/BAFG/MSBNK-BAFG-CSL23111012128.txt index e400b22fd0b..080fcd047ab 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012128.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012128.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCC(CC)COP(=O)(OC1=CC=CC=C1)OC2=CC=CC=C2 CH$IUPAC: InChI=1S/C20H27O4P/c1-3-5-12-18(4-2)17-22-25(21,23-19-13-8-6-9-14-19)24-20-15-10-7-11-16-20/h6-11,13-16,18H,3-5,12,17H2,1-2H3 CH$LINK: CAS 1241-94-7 CH$LINK: INCHIKEY CGSLYBDCEGBZCG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012129.txt b/BAFG/MSBNK-BAFG-CSL23111012129.txt index ba5e258aba6..3894fd64e50 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012129.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012129.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCC(CC)COP(=O)(OC1=CC=CC=C1)OC2=CC=CC=C2 CH$IUPAC: InChI=1S/C20H27O4P/c1-3-5-12-18(4-2)17-22-25(21,23-19-13-8-6-9-14-19)24-20-15-10-7-11-16-20/h6-11,13-16,18H,3-5,12,17H2,1-2H3 CH$LINK: CAS 1241-94-7 CH$LINK: INCHIKEY CGSLYBDCEGBZCG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012130.txt b/BAFG/MSBNK-BAFG-CSL23111012130.txt index 8253901f636..76674ea9639 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012130.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012130.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCC(CC)COP(=O)(OC1=CC=CC=C1)OC2=CC=CC=C2 CH$IUPAC: InChI=1S/C20H27O4P/c1-3-5-12-18(4-2)17-22-25(21,23-19-13-8-6-9-14-19)24-20-15-10-7-11-16-20/h6-11,13-16,18H,3-5,12,17H2,1-2H3 CH$LINK: CAS 1241-94-7 CH$LINK: INCHIKEY CGSLYBDCEGBZCG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012131.txt b/BAFG/MSBNK-BAFG-CSL23111012131.txt index c094b32ef19..bb91363fe59 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012131.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012131.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCC(CC)COP(=O)(OC1=CC=CC=C1)OC2=CC=CC=C2 CH$IUPAC: InChI=1S/C20H27O4P/c1-3-5-12-18(4-2)17-22-25(21,23-19-13-8-6-9-14-19)24-20-15-10-7-11-16-20/h6-11,13-16,18H,3-5,12,17H2,1-2H3 CH$LINK: CAS 1241-94-7 CH$LINK: INCHIKEY CGSLYBDCEGBZCG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012132.txt b/BAFG/MSBNK-BAFG-CSL23111012132.txt index de160963637..9a8efa068bc 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012132.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012132.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCC(CC)COP(=O)(OC1=CC=CC=C1)OC2=CC=CC=C2 CH$IUPAC: InChI=1S/C20H27O4P/c1-3-5-12-18(4-2)17-22-25(21,23-19-13-8-6-9-14-19)24-20-15-10-7-11-16-20/h6-11,13-16,18H,3-5,12,17H2,1-2H3 CH$LINK: CAS 1241-94-7 CH$LINK: INCHIKEY CGSLYBDCEGBZCG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012133.txt b/BAFG/MSBNK-BAFG-CSL23111012133.txt index e4f12f44f90..deba7c705b6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012133.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012133.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCC(CC)COP(=O)(OC1=CC=CC=C1)OC2=CC=CC=C2 CH$IUPAC: InChI=1S/C20H27O4P/c1-3-5-12-18(4-2)17-22-25(21,23-19-13-8-6-9-14-19)24-20-15-10-7-11-16-20/h6-11,13-16,18H,3-5,12,17H2,1-2H3 CH$LINK: CAS 1241-94-7 CH$LINK: INCHIKEY CGSLYBDCEGBZCG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012134.txt b/BAFG/MSBNK-BAFG-CSL23111012134.txt index aa51b641ce9..c4c5d96e68f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012134.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012134.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCC(CC)COP(=O)(OC1=CC=CC=C1)OC2=CC=CC=C2 CH$IUPAC: InChI=1S/C20H27O4P/c1-3-5-12-18(4-2)17-22-25(21,23-19-13-8-6-9-14-19)24-20-15-10-7-11-16-20/h6-11,13-16,18H,3-5,12,17H2,1-2H3 CH$LINK: CAS 1241-94-7 CH$LINK: INCHIKEY CGSLYBDCEGBZCG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012135.txt b/BAFG/MSBNK-BAFG-CSL23111012135.txt index 2a255f0e030..b600e3f7826 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012135.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012135.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCC(CC)COP(=O)(OC1=CC=CC=C1)OC2=CC=CC=C2 CH$IUPAC: InChI=1S/C20H27O4P/c1-3-5-12-18(4-2)17-22-25(21,23-19-13-8-6-9-14-19)24-20-15-10-7-11-16-20/h6-11,13-16,18H,3-5,12,17H2,1-2H3 CH$LINK: CAS 1241-94-7 CH$LINK: INCHIKEY CGSLYBDCEGBZCG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012136.txt b/BAFG/MSBNK-BAFG-CSL23111012136.txt index 36fb627601b..1f63c2dae03 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012136.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012136.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCC(CC)COP(=O)(OC1=CC=CC=C1)OC2=CC=CC=C2 CH$IUPAC: InChI=1S/C20H27O4P/c1-3-5-12-18(4-2)17-22-25(21,23-19-13-8-6-9-14-19)24-20-15-10-7-11-16-20/h6-11,13-16,18H,3-5,12,17H2,1-2H3 CH$LINK: CAS 1241-94-7 CH$LINK: INCHIKEY CGSLYBDCEGBZCG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012137.txt b/BAFG/MSBNK-BAFG-CSL23111012137.txt index 3c40e2e359d..a9d2f082227 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012137.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012137.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C(=O)N(C)C1=CC=CC=C1)O CH$IUPAC: InChI=1S/C10H13NO2/c1-8(12)10(13)11(2)9-6-4-3-5-7-9/h3-8,12H,1-2H3 CH$LINK: CAS 5455-67-4 CH$LINK: INCHIKEY YOZNZNZSJNNALS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012138.txt b/BAFG/MSBNK-BAFG-CSL23111012138.txt index fca99ff0b9d..be6f39ec782 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012138.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012138.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C(=O)N(C)C1=CC=CC=C1)O CH$IUPAC: InChI=1S/C10H13NO2/c1-8(12)10(13)11(2)9-6-4-3-5-7-9/h3-8,12H,1-2H3 CH$LINK: CAS 5455-67-4 CH$LINK: INCHIKEY YOZNZNZSJNNALS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012139.txt b/BAFG/MSBNK-BAFG-CSL23111012139.txt index c7fb20bd215..eeac93bcc27 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012139.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012139.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C(=O)N(C)C1=CC=CC=C1)O CH$IUPAC: InChI=1S/C10H13NO2/c1-8(12)10(13)11(2)9-6-4-3-5-7-9/h3-8,12H,1-2H3 CH$LINK: CAS 5455-67-4 CH$LINK: INCHIKEY YOZNZNZSJNNALS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012140.txt b/BAFG/MSBNK-BAFG-CSL23111012140.txt index 071407932ad..44ae4e3ab72 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012140.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012140.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C(=O)N(C)C1=CC=CC=C1)O CH$IUPAC: InChI=1S/C10H13NO2/c1-8(12)10(13)11(2)9-6-4-3-5-7-9/h3-8,12H,1-2H3 CH$LINK: CAS 5455-67-4 CH$LINK: INCHIKEY YOZNZNZSJNNALS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012141.txt b/BAFG/MSBNK-BAFG-CSL23111012141.txt index faf0cfeed50..a467664e5a0 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012141.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012141.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C(=O)N(C)C1=CC=CC=C1)O CH$IUPAC: InChI=1S/C10H13NO2/c1-8(12)10(13)11(2)9-6-4-3-5-7-9/h3-8,12H,1-2H3 CH$LINK: CAS 5455-67-4 CH$LINK: INCHIKEY YOZNZNZSJNNALS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012142.txt b/BAFG/MSBNK-BAFG-CSL23111012142.txt index 91e916c8c5c..7024b94b7d5 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012142.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012142.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C(=O)N(C)C1=CC=CC=C1)O CH$IUPAC: InChI=1S/C10H13NO2/c1-8(12)10(13)11(2)9-6-4-3-5-7-9/h3-8,12H,1-2H3 CH$LINK: CAS 5455-67-4 CH$LINK: INCHIKEY YOZNZNZSJNNALS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012143.txt b/BAFG/MSBNK-BAFG-CSL23111012143.txt index 1f571cb8060..c9b6b13d788 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012143.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012143.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C(=O)N(C)C1=CC=CC=C1)O CH$IUPAC: InChI=1S/C10H13NO2/c1-8(12)10(13)11(2)9-6-4-3-5-7-9/h3-8,12H,1-2H3 CH$LINK: CAS 5455-67-4 CH$LINK: INCHIKEY YOZNZNZSJNNALS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012144.txt b/BAFG/MSBNK-BAFG-CSL23111012144.txt index 7c1a06e9540..01fc37b2d31 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012144.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012144.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C(=O)N(C)C1=CC=CC=C1)O CH$IUPAC: InChI=1S/C10H13NO2/c1-8(12)10(13)11(2)9-6-4-3-5-7-9/h3-8,12H,1-2H3 CH$LINK: CAS 5455-67-4 CH$LINK: INCHIKEY YOZNZNZSJNNALS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012145.txt b/BAFG/MSBNK-BAFG-CSL23111012145.txt index cff08d5ce95..d04a15b3958 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012145.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012145.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C(=O)N(C)C1=CC=CC=C1)O CH$IUPAC: InChI=1S/C10H13NO2/c1-8(12)10(13)11(2)9-6-4-3-5-7-9/h3-8,12H,1-2H3 CH$LINK: CAS 5455-67-4 CH$LINK: INCHIKEY YOZNZNZSJNNALS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012146.txt b/BAFG/MSBNK-BAFG-CSL23111012146.txt index 578a86587ca..87b967466b3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012146.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012146.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C(=O)N(C)C1=CC=CC=C1)O CH$IUPAC: InChI=1S/C10H13NO2/c1-8(12)10(13)11(2)9-6-4-3-5-7-9/h3-8,12H,1-2H3 CH$LINK: CAS 5455-67-4 CH$LINK: INCHIKEY YOZNZNZSJNNALS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012147.txt b/BAFG/MSBNK-BAFG-CSL23111012147.txt index 91672e2d032..c3d6041199a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012147.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012147.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C(=O)N(C)C1=CC=CC=C1)O CH$IUPAC: InChI=1S/C10H13NO2/c1-8(12)10(13)11(2)9-6-4-3-5-7-9/h3-8,12H,1-2H3 CH$LINK: CAS 5455-67-4 CH$LINK: INCHIKEY YOZNZNZSJNNALS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012148.txt b/BAFG/MSBNK-BAFG-CSL23111012148.txt index 59045216284..db620fb6ce6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012148.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012148.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C(=O)N(C)C1=CC=CC=C1)O CH$IUPAC: InChI=1S/C10H13NO2/c1-8(12)10(13)11(2)9-6-4-3-5-7-9/h3-8,12H,1-2H3 CH$LINK: CAS 5455-67-4 CH$LINK: INCHIKEY YOZNZNZSJNNALS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012149.txt b/BAFG/MSBNK-BAFG-CSL23111012149.txt index d946566fc49..8e1fe7fb2a5 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012149.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012149.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C(=O)N(C)C1=CC=CC=C1)O CH$IUPAC: InChI=1S/C10H13NO2/c1-8(12)10(13)11(2)9-6-4-3-5-7-9/h3-8,12H,1-2H3 CH$LINK: CAS 5455-67-4 CH$LINK: INCHIKEY YOZNZNZSJNNALS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012150.txt b/BAFG/MSBNK-BAFG-CSL23111012150.txt index 98758bd5cea..797fa891d70 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012150.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012150.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C(=O)N(C)C1=CC=CC=C1)O CH$IUPAC: InChI=1S/C10H13NO2/c1-8(12)10(13)11(2)9-6-4-3-5-7-9/h3-8,12H,1-2H3 CH$LINK: CAS 5455-67-4 CH$LINK: INCHIKEY YOZNZNZSJNNALS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012151.txt b/BAFG/MSBNK-BAFG-CSL23111012151.txt index 522de007d2e..16562c1e83d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012151.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012151.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C(=O)N(C)C1=CC=CC=C1)O CH$IUPAC: InChI=1S/C10H13NO2/c1-8(12)10(13)11(2)9-6-4-3-5-7-9/h3-8,12H,1-2H3 CH$LINK: CAS 5455-67-4 CH$LINK: INCHIKEY YOZNZNZSJNNALS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012152.txt b/BAFG/MSBNK-BAFG-CSL23111012152.txt index d1dfba3af95..ec5dcc5f417 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012152.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012152.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C(=O)N(C)C1=CC=CC=C1)O CH$IUPAC: InChI=1S/C10H13NO2/c1-8(12)10(13)11(2)9-6-4-3-5-7-9/h3-8,12H,1-2H3 CH$LINK: CAS 5455-67-4 CH$LINK: INCHIKEY YOZNZNZSJNNALS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012176.txt b/BAFG/MSBNK-BAFG-CSL23111012176.txt index 00529e6b20b..846e5b7fe99 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012176.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012176.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=C(C=C1Cl)O)OC2=C(C=C(C=C2)Cl)Cl CH$IUPAC: InChI=1S/C12H7Cl3O2/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6,16H CH$LINK: CAS 3380-34-5 CH$LINK: INCHIKEY XEFQLINVKFYRCS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004155; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012177.txt b/BAFG/MSBNK-BAFG-CSL23111012177.txt index ee6181bac4c..da8472dcd0d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012177.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012177.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=C(C=C1Cl)O)OC2=C(C=C(C=C2)Cl)Cl CH$IUPAC: InChI=1S/C12H7Cl3O2/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6,16H CH$LINK: CAS 3380-34-5 CH$LINK: INCHIKEY XEFQLINVKFYRCS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004155; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012178.txt b/BAFG/MSBNK-BAFG-CSL23111012178.txt index b2de3bdf969..ee10c023659 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012178.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012178.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=C(C=C1Cl)O)OC2=C(C=C(C=C2)Cl)Cl CH$IUPAC: InChI=1S/C12H7Cl3O2/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6,16H CH$LINK: CAS 3380-34-5 CH$LINK: INCHIKEY XEFQLINVKFYRCS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004155; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012179.txt b/BAFG/MSBNK-BAFG-CSL23111012179.txt index adf711c27e2..8dc65093091 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012179.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012179.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=C(C=C1Cl)O)OC2=C(C=C(C=C2)Cl)Cl CH$IUPAC: InChI=1S/C12H7Cl3O2/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6,16H CH$LINK: CAS 3380-34-5 CH$LINK: INCHIKEY XEFQLINVKFYRCS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004155; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012180.txt b/BAFG/MSBNK-BAFG-CSL23111012180.txt index 16225fdc650..0b7214fb3cb 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012180.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012180.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=C(C=C1Cl)O)OC2=C(C=C(C=C2)Cl)Cl CH$IUPAC: InChI=1S/C12H7Cl3O2/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6,16H CH$LINK: CAS 3380-34-5 CH$LINK: INCHIKEY XEFQLINVKFYRCS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004155; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012181.txt b/BAFG/MSBNK-BAFG-CSL23111012181.txt index 80a4e212c34..b3b61767bad 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012181.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012181.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=C(C=C1Cl)O)OC2=C(C=C(C=C2)Cl)Cl CH$IUPAC: InChI=1S/C12H7Cl3O2/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6,16H CH$LINK: CAS 3380-34-5 CH$LINK: INCHIKEY XEFQLINVKFYRCS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004155; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012182.txt b/BAFG/MSBNK-BAFG-CSL23111012182.txt index daafec23abf..be0340b98aa 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012182.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012182.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=C(C=C1Cl)O)OC2=C(C=C(C=C2)Cl)Cl CH$IUPAC: InChI=1S/C12H7Cl3O2/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6,16H CH$LINK: CAS 3380-34-5 CH$LINK: INCHIKEY XEFQLINVKFYRCS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004155; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012183.txt b/BAFG/MSBNK-BAFG-CSL23111012183.txt index 1d20768c314..e65ed3c1726 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012183.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012183.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=C(C=C1Cl)O)OC2=C(C=C(C=C2)Cl)Cl CH$IUPAC: InChI=1S/C12H7Cl3O2/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6,16H CH$LINK: CAS 3380-34-5 CH$LINK: INCHIKEY XEFQLINVKFYRCS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004155; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012184.txt b/BAFG/MSBNK-BAFG-CSL23111012184.txt index 00c87960b69..dd0041c9428 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012184.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012184.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=C(C=C1Cl)O)OC2=C(C=C(C=C2)Cl)Cl CH$IUPAC: InChI=1S/C12H7Cl3O2/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6,16H CH$LINK: CAS 3380-34-5 CH$LINK: INCHIKEY XEFQLINVKFYRCS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004155; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012185.txt b/BAFG/MSBNK-BAFG-CSL23111012185.txt index cf39094b221..867e7a8b9ef 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012185.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012185.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=C(C=C1Cl)O)OC2=C(C=C(C=C2)Cl)Cl CH$IUPAC: InChI=1S/C12H7Cl3O2/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6,16H CH$LINK: CAS 3380-34-5 CH$LINK: INCHIKEY XEFQLINVKFYRCS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004155; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012186.txt b/BAFG/MSBNK-BAFG-CSL23111012186.txt index 25b7dbe6154..c3844174e3f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012186.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012186.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=C(C=C1Cl)O)OC2=C(C=C(C=C2)Cl)Cl CH$IUPAC: InChI=1S/C12H7Cl3O2/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6,16H CH$LINK: CAS 3380-34-5 CH$LINK: INCHIKEY XEFQLINVKFYRCS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004155; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012187.txt b/BAFG/MSBNK-BAFG-CSL23111012187.txt index 83bed986f57..2b6e1f24e36 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012187.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012187.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=C(C=C1Cl)O)OC2=C(C=C(C=C2)Cl)Cl CH$IUPAC: InChI=1S/C12H7Cl3O2/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6,16H CH$LINK: CAS 3380-34-5 CH$LINK: INCHIKEY XEFQLINVKFYRCS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004155; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012188.txt b/BAFG/MSBNK-BAFG-CSL23111012188.txt index 345a7c843f3..f90bf8bcf5d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012188.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012188.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=C(C=C1Cl)O)OC2=C(C=C(C=C2)Cl)Cl CH$IUPAC: InChI=1S/C12H7Cl3O2/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6,16H CH$LINK: CAS 3380-34-5 CH$LINK: INCHIKEY XEFQLINVKFYRCS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004155; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012189.txt b/BAFG/MSBNK-BAFG-CSL23111012189.txt index e9beb2afbcc..c57241624c7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012189.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012189.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=C(C=C1Cl)O)OC2=C(C=C(C=C2)Cl)Cl CH$IUPAC: InChI=1S/C12H7Cl3O2/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6,16H CH$LINK: CAS 3380-34-5 CH$LINK: INCHIKEY XEFQLINVKFYRCS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004155; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012190.txt b/BAFG/MSBNK-BAFG-CSL23111012190.txt index 231c260f7dd..4060a83284d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012190.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012190.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=C(C=C1Cl)O)OC2=C(C=C(C=C2)Cl)Cl CH$IUPAC: InChI=1S/C12H7Cl3O2/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6,16H CH$LINK: CAS 3380-34-5 CH$LINK: INCHIKEY XEFQLINVKFYRCS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004155; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012191.txt b/BAFG/MSBNK-BAFG-CSL23111012191.txt index 079023c4fe5..0ad845b01ef 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012191.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012191.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=C(C=C1Cl)O)OC2=C(C=C(C=C2)Cl)Cl CH$IUPAC: InChI=1S/C12H7Cl3O2/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6,16H CH$LINK: CAS 3380-34-5 CH$LINK: INCHIKEY XEFQLINVKFYRCS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004155; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012192.txt b/BAFG/MSBNK-BAFG-CSL23111012192.txt index 2cb818fcddf..5b0451825d7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012192.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012192.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)NC1=CC(=CC(=C1)C(=O)O)NC(=O)C CH$IUPAC: InChI=1S/C11H12N2O4/c1-6(14)12-9-3-8(11(16)17)4-10(5-9)13-7(2)15/h3-5H,1-2H3,(H,12,14)(H,13,15)(H,16,17) CH$LINK: CAS 7743-39-7 CH$LINK: INCHIKEY GEDTXYBZWNEYAB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012193.txt b/BAFG/MSBNK-BAFG-CSL23111012193.txt index 54540608046..79178305a80 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012193.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012193.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)NC1=CC(=CC(=C1)C(=O)O)NC(=O)C CH$IUPAC: InChI=1S/C11H12N2O4/c1-6(14)12-9-3-8(11(16)17)4-10(5-9)13-7(2)15/h3-5H,1-2H3,(H,12,14)(H,13,15)(H,16,17) CH$LINK: CAS 7743-39-7 CH$LINK: INCHIKEY GEDTXYBZWNEYAB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012194.txt b/BAFG/MSBNK-BAFG-CSL23111012194.txt index 277f5224375..42d632d703f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012194.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012194.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)NC1=CC(=CC(=C1)C(=O)O)NC(=O)C CH$IUPAC: InChI=1S/C11H12N2O4/c1-6(14)12-9-3-8(11(16)17)4-10(5-9)13-7(2)15/h3-5H,1-2H3,(H,12,14)(H,13,15)(H,16,17) CH$LINK: CAS 7743-39-7 CH$LINK: INCHIKEY GEDTXYBZWNEYAB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012195.txt b/BAFG/MSBNK-BAFG-CSL23111012195.txt index de88cb92638..1c83cf4a9b7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012195.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012195.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)NC1=CC(=CC(=C1)C(=O)O)NC(=O)C CH$IUPAC: InChI=1S/C11H12N2O4/c1-6(14)12-9-3-8(11(16)17)4-10(5-9)13-7(2)15/h3-5H,1-2H3,(H,12,14)(H,13,15)(H,16,17) CH$LINK: CAS 7743-39-7 CH$LINK: INCHIKEY GEDTXYBZWNEYAB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012196.txt b/BAFG/MSBNK-BAFG-CSL23111012196.txt index 165129e030e..14fa3f01677 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012196.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012196.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)NC1=CC(=CC(=C1)C(=O)O)NC(=O)C CH$IUPAC: InChI=1S/C11H12N2O4/c1-6(14)12-9-3-8(11(16)17)4-10(5-9)13-7(2)15/h3-5H,1-2H3,(H,12,14)(H,13,15)(H,16,17) CH$LINK: CAS 7743-39-7 CH$LINK: INCHIKEY GEDTXYBZWNEYAB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012197.txt b/BAFG/MSBNK-BAFG-CSL23111012197.txt index 87d4b25a4cb..599a6272209 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012197.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012197.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)NC1=CC(=CC(=C1)C(=O)O)NC(=O)C CH$IUPAC: InChI=1S/C11H12N2O4/c1-6(14)12-9-3-8(11(16)17)4-10(5-9)13-7(2)15/h3-5H,1-2H3,(H,12,14)(H,13,15)(H,16,17) CH$LINK: CAS 7743-39-7 CH$LINK: INCHIKEY GEDTXYBZWNEYAB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012198.txt b/BAFG/MSBNK-BAFG-CSL23111012198.txt index d0f8a01e7cd..829be41f4ad 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012198.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012198.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)NC1=CC(=CC(=C1)C(=O)O)NC(=O)C CH$IUPAC: InChI=1S/C11H12N2O4/c1-6(14)12-9-3-8(11(16)17)4-10(5-9)13-7(2)15/h3-5H,1-2H3,(H,12,14)(H,13,15)(H,16,17) CH$LINK: CAS 7743-39-7 CH$LINK: INCHIKEY GEDTXYBZWNEYAB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012199.txt b/BAFG/MSBNK-BAFG-CSL23111012199.txt index 2412d0e0fb1..cefc4ed605a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012199.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012199.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)NC1=CC(=CC(=C1)C(=O)O)NC(=O)C CH$IUPAC: InChI=1S/C11H12N2O4/c1-6(14)12-9-3-8(11(16)17)4-10(5-9)13-7(2)15/h3-5H,1-2H3,(H,12,14)(H,13,15)(H,16,17) CH$LINK: CAS 7743-39-7 CH$LINK: INCHIKEY GEDTXYBZWNEYAB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012200.txt b/BAFG/MSBNK-BAFG-CSL23111012200.txt index 4c56243d0f1..778c4243911 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012200.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012200.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)NC1=CC(=CC(=C1)C(=O)O)NC(=O)C CH$IUPAC: InChI=1S/C11H12N2O4/c1-6(14)12-9-3-8(11(16)17)4-10(5-9)13-7(2)15/h3-5H,1-2H3,(H,12,14)(H,13,15)(H,16,17) CH$LINK: CAS 7743-39-7 CH$LINK: INCHIKEY GEDTXYBZWNEYAB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012201.txt b/BAFG/MSBNK-BAFG-CSL23111012201.txt index cf255ff743a..2afbf728603 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012201.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012201.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)NC1=CC(=CC(=C1)C(=O)O)NC(=O)C CH$IUPAC: InChI=1S/C11H12N2O4/c1-6(14)12-9-3-8(11(16)17)4-10(5-9)13-7(2)15/h3-5H,1-2H3,(H,12,14)(H,13,15)(H,16,17) CH$LINK: CAS 7743-39-7 CH$LINK: INCHIKEY GEDTXYBZWNEYAB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012202.txt b/BAFG/MSBNK-BAFG-CSL23111012202.txt index 7877a375eb5..84b355fb966 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012202.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012202.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)NC1=CC(=CC(=C1)C(=O)O)NC(=O)C CH$IUPAC: InChI=1S/C11H12N2O4/c1-6(14)12-9-3-8(11(16)17)4-10(5-9)13-7(2)15/h3-5H,1-2H3,(H,12,14)(H,13,15)(H,16,17) CH$LINK: CAS 7743-39-7 CH$LINK: INCHIKEY GEDTXYBZWNEYAB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012203.txt b/BAFG/MSBNK-BAFG-CSL23111012203.txt index 9839cc019fb..01246bad856 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012203.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012203.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)NC1=CC(=CC(=C1)C(=O)O)NC(=O)C CH$IUPAC: InChI=1S/C11H12N2O4/c1-6(14)12-9-3-8(11(16)17)4-10(5-9)13-7(2)15/h3-5H,1-2H3,(H,12,14)(H,13,15)(H,16,17) CH$LINK: CAS 7743-39-7 CH$LINK: INCHIKEY GEDTXYBZWNEYAB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012204.txt b/BAFG/MSBNK-BAFG-CSL23111012204.txt index c70ebc92f3f..e5612888a50 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012204.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012204.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)NC1=CC(=CC(=C1)C(=O)O)NC(=O)C CH$IUPAC: InChI=1S/C11H12N2O4/c1-6(14)12-9-3-8(11(16)17)4-10(5-9)13-7(2)15/h3-5H,1-2H3,(H,12,14)(H,13,15)(H,16,17) CH$LINK: CAS 7743-39-7 CH$LINK: INCHIKEY GEDTXYBZWNEYAB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012205.txt b/BAFG/MSBNK-BAFG-CSL23111012205.txt index fd9e147a3f2..8b5b0840c28 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012205.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012205.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)NC1=CC(=CC(=C1)C(=O)O)NC(=O)C CH$IUPAC: InChI=1S/C11H12N2O4/c1-6(14)12-9-3-8(11(16)17)4-10(5-9)13-7(2)15/h3-5H,1-2H3,(H,12,14)(H,13,15)(H,16,17) CH$LINK: CAS 7743-39-7 CH$LINK: INCHIKEY GEDTXYBZWNEYAB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012206.txt b/BAFG/MSBNK-BAFG-CSL23111012206.txt index 9214a159c30..982b0728f9f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012206.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012206.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)NC1=CC(=CC(=C1)C(=O)O)NC(=O)C CH$IUPAC: InChI=1S/C11H12N2O4/c1-6(14)12-9-3-8(11(16)17)4-10(5-9)13-7(2)15/h3-5H,1-2H3,(H,12,14)(H,13,15)(H,16,17) CH$LINK: CAS 7743-39-7 CH$LINK: INCHIKEY GEDTXYBZWNEYAB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012207.txt b/BAFG/MSBNK-BAFG-CSL23111012207.txt index 6ce1a87f659..a04979ed2bf 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012207.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012207.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)NC1=CC(=CC(=C1)C(=O)O)NC(=O)C CH$IUPAC: InChI=1S/C11H12N2O4/c1-6(14)12-9-3-8(11(16)17)4-10(5-9)13-7(2)15/h3-5H,1-2H3,(H,12,14)(H,13,15)(H,16,17) CH$LINK: CAS 7743-39-7 CH$LINK: INCHIKEY GEDTXYBZWNEYAB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012208.txt b/BAFG/MSBNK-BAFG-CSL23111012208.txt index 86c9932d50c..aee005db79d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012208.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012208.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC2=C(C=C1Br)SC(=O)N2 CH$IUPAC: InChI=1S/C7H4BrNOS/c8-4-1-2-5-6(3-4)11-7(10)9-5/h1-3H,(H,9,10) CH$LINK: CAS 62266-82-4 CH$LINK: INCHIKEY HECJMTPEVWQFCY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012209.txt b/BAFG/MSBNK-BAFG-CSL23111012209.txt index 65cdb3312b8..c584fa1758b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012209.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012209.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC2=C(C=C1Br)SC(=O)N2 CH$IUPAC: InChI=1S/C7H4BrNOS/c8-4-1-2-5-6(3-4)11-7(10)9-5/h1-3H,(H,9,10) CH$LINK: CAS 62266-82-4 CH$LINK: INCHIKEY HECJMTPEVWQFCY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012210.txt b/BAFG/MSBNK-BAFG-CSL23111012210.txt index a333af0ce0d..b7eb6d8365d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012210.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012210.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC2=C(C=C1Br)SC(=O)N2 CH$IUPAC: InChI=1S/C7H4BrNOS/c8-4-1-2-5-6(3-4)11-7(10)9-5/h1-3H,(H,9,10) CH$LINK: CAS 62266-82-4 CH$LINK: INCHIKEY HECJMTPEVWQFCY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012211.txt b/BAFG/MSBNK-BAFG-CSL23111012211.txt index 09106436d29..c9ab1308c00 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012211.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012211.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC2=C(C=C1Br)SC(=O)N2 CH$IUPAC: InChI=1S/C7H4BrNOS/c8-4-1-2-5-6(3-4)11-7(10)9-5/h1-3H,(H,9,10) CH$LINK: CAS 62266-82-4 CH$LINK: INCHIKEY HECJMTPEVWQFCY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012212.txt b/BAFG/MSBNK-BAFG-CSL23111012212.txt index f715465e3b9..41c7c3ca71b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012212.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012212.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC2=C(C=C1Br)SC(=O)N2 CH$IUPAC: InChI=1S/C7H4BrNOS/c8-4-1-2-5-6(3-4)11-7(10)9-5/h1-3H,(H,9,10) CH$LINK: CAS 62266-82-4 CH$LINK: INCHIKEY HECJMTPEVWQFCY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012213.txt b/BAFG/MSBNK-BAFG-CSL23111012213.txt index 470a4d3b97c..f8644149efb 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012213.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012213.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC2=C(C=C1Br)SC(=O)N2 CH$IUPAC: InChI=1S/C7H4BrNOS/c8-4-1-2-5-6(3-4)11-7(10)9-5/h1-3H,(H,9,10) CH$LINK: CAS 62266-82-4 CH$LINK: INCHIKEY HECJMTPEVWQFCY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012214.txt b/BAFG/MSBNK-BAFG-CSL23111012214.txt index 69f452bcec5..7e79cffce58 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012214.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012214.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC2=C(C=C1Br)SC(=O)N2 CH$IUPAC: InChI=1S/C7H4BrNOS/c8-4-1-2-5-6(3-4)11-7(10)9-5/h1-3H,(H,9,10) CH$LINK: CAS 62266-82-4 CH$LINK: INCHIKEY HECJMTPEVWQFCY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012215.txt b/BAFG/MSBNK-BAFG-CSL23111012215.txt index 6792f5bd9ff..1503182d9de 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012215.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012215.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC2=C(C=C1Br)SC(=O)N2 CH$IUPAC: InChI=1S/C7H4BrNOS/c8-4-1-2-5-6(3-4)11-7(10)9-5/h1-3H,(H,9,10) CH$LINK: CAS 62266-82-4 CH$LINK: INCHIKEY HECJMTPEVWQFCY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012216.txt b/BAFG/MSBNK-BAFG-CSL23111012216.txt index 29a86f55f85..445fc0e7a98 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012216.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012216.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC2=C(C=C1Br)SC(=O)N2 CH$IUPAC: InChI=1S/C7H4BrNOS/c8-4-1-2-5-6(3-4)11-7(10)9-5/h1-3H,(H,9,10) CH$LINK: CAS 62266-82-4 CH$LINK: INCHIKEY HECJMTPEVWQFCY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012217.txt b/BAFG/MSBNK-BAFG-CSL23111012217.txt index 3a24dc54657..9bb6d46eddd 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012217.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012217.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC2=C(C=C1Br)SC(=O)N2 CH$IUPAC: InChI=1S/C7H4BrNOS/c8-4-1-2-5-6(3-4)11-7(10)9-5/h1-3H,(H,9,10) CH$LINK: CAS 62266-82-4 CH$LINK: INCHIKEY HECJMTPEVWQFCY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012218.txt b/BAFG/MSBNK-BAFG-CSL23111012218.txt index 1dd9072f185..90ef4654cbd 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012218.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012218.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC2=C(C=C1Br)SC(=O)N2 CH$IUPAC: InChI=1S/C7H4BrNOS/c8-4-1-2-5-6(3-4)11-7(10)9-5/h1-3H,(H,9,10) CH$LINK: CAS 62266-82-4 CH$LINK: INCHIKEY HECJMTPEVWQFCY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012219.txt b/BAFG/MSBNK-BAFG-CSL23111012219.txt index bbf2a608a58..c9556522d61 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012219.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012219.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC2=C(C=C1Br)SC(=O)N2 CH$IUPAC: InChI=1S/C7H4BrNOS/c8-4-1-2-5-6(3-4)11-7(10)9-5/h1-3H,(H,9,10) CH$LINK: CAS 62266-82-4 CH$LINK: INCHIKEY HECJMTPEVWQFCY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012220.txt b/BAFG/MSBNK-BAFG-CSL23111012220.txt index faaa3d6b1ef..b36dfc70a23 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012220.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012220.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC2=C(C=C1Br)SC(=O)N2 CH$IUPAC: InChI=1S/C7H4BrNOS/c8-4-1-2-5-6(3-4)11-7(10)9-5/h1-3H,(H,9,10) CH$LINK: CAS 62266-82-4 CH$LINK: INCHIKEY HECJMTPEVWQFCY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012221.txt b/BAFG/MSBNK-BAFG-CSL23111012221.txt index 32a28383aa7..01c01a3dfb9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012221.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012221.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC2=C(C=C1Br)SC(=O)N2 CH$IUPAC: InChI=1S/C7H4BrNOS/c8-4-1-2-5-6(3-4)11-7(10)9-5/h1-3H,(H,9,10) CH$LINK: CAS 62266-82-4 CH$LINK: INCHIKEY HECJMTPEVWQFCY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012222.txt b/BAFG/MSBNK-BAFG-CSL23111012222.txt index 7e2ffd7ad65..f27f86242d8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012222.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012222.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC2=C(C=C1Br)SC(=O)N2 CH$IUPAC: InChI=1S/C7H4BrNOS/c8-4-1-2-5-6(3-4)11-7(10)9-5/h1-3H,(H,9,10) CH$LINK: CAS 62266-82-4 CH$LINK: INCHIKEY HECJMTPEVWQFCY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012223.txt b/BAFG/MSBNK-BAFG-CSL23111012223.txt index 84dc087bd0b..7cd9eed2bb3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012223.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012223.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC2=C(C=C1Br)SC(=O)N2 CH$IUPAC: InChI=1S/C7H4BrNOS/c8-4-1-2-5-6(3-4)11-7(10)9-5/h1-3H,(H,9,10) CH$LINK: CAS 62266-82-4 CH$LINK: INCHIKEY HECJMTPEVWQFCY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012224.txt b/BAFG/MSBNK-BAFG-CSL23111012224.txt index 9c076062bd7..6341fbab0d4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012224.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012224.txt @@ -15,6 +15,7 @@ CH$SMILES: COCCOC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC=CC(=C3)C#C)OCCOC CH$IUPAC: InChI=1S/C22H23N3O4/c1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22/h1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25) CH$LINK: CAS 183321-74-6 CH$LINK: INCHIKEY AAKJLRGGTJKAMG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004789; Organic compounds; Organoheterocyclic compounds; Diazanaphthalenes; Benzodiazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012225.txt b/BAFG/MSBNK-BAFG-CSL23111012225.txt index a27b1954b5e..d20cf0ded51 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012225.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012225.txt @@ -15,6 +15,7 @@ CH$SMILES: COCCOC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC=CC(=C3)C#C)OCCOC CH$IUPAC: InChI=1S/C22H23N3O4/c1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22/h1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25) CH$LINK: CAS 183321-74-6 CH$LINK: INCHIKEY AAKJLRGGTJKAMG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004789; Organic compounds; Organoheterocyclic compounds; Diazanaphthalenes; Benzodiazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012226.txt b/BAFG/MSBNK-BAFG-CSL23111012226.txt index 38cc996f09c..7e53a8ca66f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012226.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012226.txt @@ -15,6 +15,7 @@ CH$SMILES: COCCOC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC=CC(=C3)C#C)OCCOC CH$IUPAC: InChI=1S/C22H23N3O4/c1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22/h1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25) CH$LINK: CAS 183321-74-6 CH$LINK: INCHIKEY AAKJLRGGTJKAMG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004789; Organic compounds; Organoheterocyclic compounds; Diazanaphthalenes; Benzodiazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012227.txt b/BAFG/MSBNK-BAFG-CSL23111012227.txt index 48d6c07f5cb..548034be547 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012227.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012227.txt @@ -15,6 +15,7 @@ CH$SMILES: COCCOC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC=CC(=C3)C#C)OCCOC CH$IUPAC: InChI=1S/C22H23N3O4/c1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22/h1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25) CH$LINK: CAS 183321-74-6 CH$LINK: INCHIKEY AAKJLRGGTJKAMG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004789; Organic compounds; Organoheterocyclic compounds; Diazanaphthalenes; Benzodiazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012228.txt b/BAFG/MSBNK-BAFG-CSL23111012228.txt index 307388d0fee..dc913c85a44 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012228.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012228.txt @@ -15,6 +15,7 @@ CH$SMILES: COCCOC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC=CC(=C3)C#C)OCCOC CH$IUPAC: InChI=1S/C22H23N3O4/c1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22/h1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25) CH$LINK: CAS 183321-74-6 CH$LINK: INCHIKEY AAKJLRGGTJKAMG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004789; Organic compounds; Organoheterocyclic compounds; Diazanaphthalenes; Benzodiazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012229.txt b/BAFG/MSBNK-BAFG-CSL23111012229.txt index a3fc6d1cf73..aaf2da48727 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012229.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012229.txt @@ -15,6 +15,7 @@ CH$SMILES: COCCOC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC=CC(=C3)C#C)OCCOC CH$IUPAC: InChI=1S/C22H23N3O4/c1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22/h1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25) CH$LINK: CAS 183321-74-6 CH$LINK: INCHIKEY AAKJLRGGTJKAMG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004789; Organic compounds; Organoheterocyclic compounds; Diazanaphthalenes; Benzodiazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012230.txt b/BAFG/MSBNK-BAFG-CSL23111012230.txt index 63e8fb2e765..d19c6c5efc3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012230.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012230.txt @@ -15,6 +15,7 @@ CH$SMILES: COCCOC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC=CC(=C3)C#C)OCCOC CH$IUPAC: InChI=1S/C22H23N3O4/c1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22/h1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25) CH$LINK: CAS 183321-74-6 CH$LINK: INCHIKEY AAKJLRGGTJKAMG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004789; Organic compounds; Organoheterocyclic compounds; Diazanaphthalenes; Benzodiazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012231.txt b/BAFG/MSBNK-BAFG-CSL23111012231.txt index d279886f7a9..44ea1ca3fa3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012231.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012231.txt @@ -15,6 +15,7 @@ CH$SMILES: COCCOC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC=CC(=C3)C#C)OCCOC CH$IUPAC: InChI=1S/C22H23N3O4/c1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22/h1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25) CH$LINK: CAS 183321-74-6 CH$LINK: INCHIKEY AAKJLRGGTJKAMG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004789; Organic compounds; Organoheterocyclic compounds; Diazanaphthalenes; Benzodiazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012232.txt b/BAFG/MSBNK-BAFG-CSL23111012232.txt index ce9708459ae..2db45e66acb 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012232.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012232.txt @@ -15,6 +15,7 @@ CH$SMILES: COCCOC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC=CC(=C3)C#C)OCCOC CH$IUPAC: InChI=1S/C22H23N3O4/c1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22/h1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25) CH$LINK: CAS 183321-74-6 CH$LINK: INCHIKEY AAKJLRGGTJKAMG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004789; Organic compounds; Organoheterocyclic compounds; Diazanaphthalenes; Benzodiazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012233.txt b/BAFG/MSBNK-BAFG-CSL23111012233.txt index a8289abd035..e58de0b06be 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012233.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012233.txt @@ -15,6 +15,7 @@ CH$SMILES: COCCOC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC=CC(=C3)C#C)OCCOC CH$IUPAC: InChI=1S/C22H23N3O4/c1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22/h1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25) CH$LINK: CAS 183321-74-6 CH$LINK: INCHIKEY AAKJLRGGTJKAMG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004789; Organic compounds; Organoheterocyclic compounds; Diazanaphthalenes; Benzodiazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012234.txt b/BAFG/MSBNK-BAFG-CSL23111012234.txt index dccbee5d3ac..6501569a07b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012234.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012234.txt @@ -15,6 +15,7 @@ CH$SMILES: COCCOC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC=CC(=C3)C#C)OCCOC CH$IUPAC: InChI=1S/C22H23N3O4/c1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22/h1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25) CH$LINK: CAS 183321-74-6 CH$LINK: INCHIKEY AAKJLRGGTJKAMG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004789; Organic compounds; Organoheterocyclic compounds; Diazanaphthalenes; Benzodiazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012235.txt b/BAFG/MSBNK-BAFG-CSL23111012235.txt index 820d86ff1b9..668bfcc7210 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012235.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012235.txt @@ -15,6 +15,7 @@ CH$SMILES: COCCOC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC=CC(=C3)C#C)OCCOC CH$IUPAC: InChI=1S/C22H23N3O4/c1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22/h1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25) CH$LINK: CAS 183321-74-6 CH$LINK: INCHIKEY AAKJLRGGTJKAMG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004789; Organic compounds; Organoheterocyclic compounds; Diazanaphthalenes; Benzodiazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012236.txt b/BAFG/MSBNK-BAFG-CSL23111012236.txt index 7ba79855995..7266aa15cc3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012236.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012236.txt @@ -15,6 +15,7 @@ CH$SMILES: COCCOC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC=CC(=C3)C#C)OCCOC CH$IUPAC: InChI=1S/C22H23N3O4/c1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22/h1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25) CH$LINK: CAS 183321-74-6 CH$LINK: INCHIKEY AAKJLRGGTJKAMG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004789; Organic compounds; Organoheterocyclic compounds; Diazanaphthalenes; Benzodiazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012237.txt b/BAFG/MSBNK-BAFG-CSL23111012237.txt index d6d08de6f4b..fff43fdb9e5 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012237.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012237.txt @@ -15,6 +15,7 @@ CH$SMILES: COCCOC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC=CC(=C3)C#C)OCCOC CH$IUPAC: InChI=1S/C22H23N3O4/c1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22/h1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25) CH$LINK: CAS 183321-74-6 CH$LINK: INCHIKEY AAKJLRGGTJKAMG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004789; Organic compounds; Organoheterocyclic compounds; Diazanaphthalenes; Benzodiazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012238.txt b/BAFG/MSBNK-BAFG-CSL23111012238.txt index 505fdb0ecd4..1bf722d99b2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012238.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012238.txt @@ -15,6 +15,7 @@ CH$SMILES: COCCOC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC=CC(=C3)C#C)OCCOC CH$IUPAC: InChI=1S/C22H23N3O4/c1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22/h1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25) CH$LINK: CAS 183321-74-6 CH$LINK: INCHIKEY AAKJLRGGTJKAMG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004789; Organic compounds; Organoheterocyclic compounds; Diazanaphthalenes; Benzodiazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012239.txt b/BAFG/MSBNK-BAFG-CSL23111012239.txt index 0ee5d5da289..3e89ab4a1d7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012239.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012239.txt @@ -15,6 +15,7 @@ CH$SMILES: COCCOC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC=CC(=C3)C#C)OCCOC CH$IUPAC: InChI=1S/C22H23N3O4/c1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22/h1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25) CH$LINK: CAS 183321-74-6 CH$LINK: INCHIKEY AAKJLRGGTJKAMG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004789; Organic compounds; Organoheterocyclic compounds; Diazanaphthalenes; Benzodiazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012260.txt b/BAFG/MSBNK-BAFG-CSL23111012260.txt index 2eb76e644f9..ac16a991495 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012260.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012260.txt @@ -14,6 +14,7 @@ CH$SMILES: C1CC1[S+](C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C15H15S/c1-3-7-13(8-4-1)16(15-11-12-15)14-9-5-2-6-10-14/h1-10,15H,11-12H2/q+1 CH$LINK: CAS 33462-81-6 CH$LINK: INCHIKEY VLBAODADJZKAEV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012261.txt b/BAFG/MSBNK-BAFG-CSL23111012261.txt index 1ade4243758..577db99da68 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012261.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012261.txt @@ -14,6 +14,7 @@ CH$SMILES: C1CC1[S+](C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C15H15S/c1-3-7-13(8-4-1)16(15-11-12-15)14-9-5-2-6-10-14/h1-10,15H,11-12H2/q+1 CH$LINK: CAS 33462-81-6 CH$LINK: INCHIKEY VLBAODADJZKAEV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012262.txt b/BAFG/MSBNK-BAFG-CSL23111012262.txt index b282534c6a8..e65ca3ffc1e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012262.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012262.txt @@ -14,6 +14,7 @@ CH$SMILES: C1CC1[S+](C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C15H15S/c1-3-7-13(8-4-1)16(15-11-12-15)14-9-5-2-6-10-14/h1-10,15H,11-12H2/q+1 CH$LINK: CAS 33462-81-6 CH$LINK: INCHIKEY VLBAODADJZKAEV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012263.txt b/BAFG/MSBNK-BAFG-CSL23111012263.txt index 0dc01cfbb80..564af116f19 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012263.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012263.txt @@ -14,6 +14,7 @@ CH$SMILES: C1CC1[S+](C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C15H15S/c1-3-7-13(8-4-1)16(15-11-12-15)14-9-5-2-6-10-14/h1-10,15H,11-12H2/q+1 CH$LINK: CAS 33462-81-6 CH$LINK: INCHIKEY VLBAODADJZKAEV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012264.txt b/BAFG/MSBNK-BAFG-CSL23111012264.txt index fd267c57f7f..f367b95329a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012264.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012264.txt @@ -14,6 +14,7 @@ CH$SMILES: C1CC1[S+](C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C15H15S/c1-3-7-13(8-4-1)16(15-11-12-15)14-9-5-2-6-10-14/h1-10,15H,11-12H2/q+1 CH$LINK: CAS 33462-81-6 CH$LINK: INCHIKEY VLBAODADJZKAEV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012265.txt b/BAFG/MSBNK-BAFG-CSL23111012265.txt index f697e4b78fd..b0d5711ae2b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012265.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012265.txt @@ -14,6 +14,7 @@ CH$SMILES: C1CC1[S+](C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C15H15S/c1-3-7-13(8-4-1)16(15-11-12-15)14-9-5-2-6-10-14/h1-10,15H,11-12H2/q+1 CH$LINK: CAS 33462-81-6 CH$LINK: INCHIKEY VLBAODADJZKAEV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012266.txt b/BAFG/MSBNK-BAFG-CSL23111012266.txt index 19ba3235127..e54425188c4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012266.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012266.txt @@ -14,6 +14,7 @@ CH$SMILES: C1CC1[S+](C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C15H15S/c1-3-7-13(8-4-1)16(15-11-12-15)14-9-5-2-6-10-14/h1-10,15H,11-12H2/q+1 CH$LINK: CAS 33462-81-6 CH$LINK: INCHIKEY VLBAODADJZKAEV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012267.txt b/BAFG/MSBNK-BAFG-CSL23111012267.txt index d5caf0c32a0..fbc75b08415 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012267.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012267.txt @@ -14,6 +14,7 @@ CH$SMILES: C1CC1[S+](C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C15H15S/c1-3-7-13(8-4-1)16(15-11-12-15)14-9-5-2-6-10-14/h1-10,15H,11-12H2/q+1 CH$LINK: CAS 33462-81-6 CH$LINK: INCHIKEY VLBAODADJZKAEV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012268.txt b/BAFG/MSBNK-BAFG-CSL23111012268.txt index 414dcddf6f4..a35a8c070fa 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012268.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012268.txt @@ -14,6 +14,7 @@ CH$SMILES: C1CC1[S+](C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C15H15S/c1-3-7-13(8-4-1)16(15-11-12-15)14-9-5-2-6-10-14/h1-10,15H,11-12H2/q+1 CH$LINK: CAS 33462-81-6 CH$LINK: INCHIKEY VLBAODADJZKAEV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012269.txt b/BAFG/MSBNK-BAFG-CSL23111012269.txt index e3c6a6d8d5e..bd8f622e1ec 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012269.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012269.txt @@ -14,6 +14,7 @@ CH$SMILES: C1CC1[S+](C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C15H15S/c1-3-7-13(8-4-1)16(15-11-12-15)14-9-5-2-6-10-14/h1-10,15H,11-12H2/q+1 CH$LINK: CAS 33462-81-6 CH$LINK: INCHIKEY VLBAODADJZKAEV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012270.txt b/BAFG/MSBNK-BAFG-CSL23111012270.txt index 58077fb2d4d..99e87f91fd5 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012270.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012270.txt @@ -14,6 +14,7 @@ CH$SMILES: C1CC1[S+](C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C15H15S/c1-3-7-13(8-4-1)16(15-11-12-15)14-9-5-2-6-10-14/h1-10,15H,11-12H2/q+1 CH$LINK: CAS 33462-81-6 CH$LINK: INCHIKEY VLBAODADJZKAEV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012271.txt b/BAFG/MSBNK-BAFG-CSL23111012271.txt index d5013c2c296..d62465eeac5 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012271.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012271.txt @@ -14,6 +14,7 @@ CH$SMILES: C1CC1[S+](C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C15H15S/c1-3-7-13(8-4-1)16(15-11-12-15)14-9-5-2-6-10-14/h1-10,15H,11-12H2/q+1 CH$LINK: CAS 33462-81-6 CH$LINK: INCHIKEY VLBAODADJZKAEV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012272.txt b/BAFG/MSBNK-BAFG-CSL23111012272.txt index 5ea2919b880..d3d7a8f4ba4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012272.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012272.txt @@ -14,6 +14,7 @@ CH$SMILES: C1CC1[S+](C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C15H15S/c1-3-7-13(8-4-1)16(15-11-12-15)14-9-5-2-6-10-14/h1-10,15H,11-12H2/q+1 CH$LINK: CAS 33462-81-6 CH$LINK: INCHIKEY VLBAODADJZKAEV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012273.txt b/BAFG/MSBNK-BAFG-CSL23111012273.txt index 373129ae972..7d23bbbffc2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012273.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012273.txt @@ -14,6 +14,7 @@ CH$SMILES: C1CC1[S+](C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C15H15S/c1-3-7-13(8-4-1)16(15-11-12-15)14-9-5-2-6-10-14/h1-10,15H,11-12H2/q+1 CH$LINK: CAS 33462-81-6 CH$LINK: INCHIKEY VLBAODADJZKAEV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012274.txt b/BAFG/MSBNK-BAFG-CSL23111012274.txt index 0abf389f9de..86f3226421d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012274.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012274.txt @@ -14,6 +14,7 @@ CH$SMILES: C1CC1[S+](C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C15H15S/c1-3-7-13(8-4-1)16(15-11-12-15)14-9-5-2-6-10-14/h1-10,15H,11-12H2/q+1 CH$LINK: CAS 33462-81-6 CH$LINK: INCHIKEY VLBAODADJZKAEV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012275.txt b/BAFG/MSBNK-BAFG-CSL23111012275.txt index db3974598e9..57452d191a0 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012275.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012275.txt @@ -14,6 +14,7 @@ CH$SMILES: C1CC1[S+](C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C15H15S/c1-3-7-13(8-4-1)16(15-11-12-15)14-9-5-2-6-10-14/h1-10,15H,11-12H2/q+1 CH$LINK: CAS 33462-81-6 CH$LINK: INCHIKEY VLBAODADJZKAEV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012276.txt b/BAFG/MSBNK-BAFG-CSL23111012276.txt index f319dbbe945..f25a470ec58 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012276.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012276.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCCCC[P+](CCCC)(CCCC)CCCC CH$IUPAC: InChI=1S/C26H56P/c1-5-9-13-14-15-16-17-18-19-20-21-22-26-27(23-10-6-2,24-11-7-3)25-12-8-4/h5-26H2,1-4H3/q+1 CH$LINK: CAS 91582-83-1 CH$LINK: INCHIKEY YCBRTSYWJMECAH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004327; Organic compounds; Organophosphorus compounds; Tetraalkylphosphonium compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012277.txt b/BAFG/MSBNK-BAFG-CSL23111012277.txt index 5fa6f7edba0..d53974a3b54 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012277.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012277.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCCCC[P+](CCCC)(CCCC)CCCC CH$IUPAC: InChI=1S/C26H56P/c1-5-9-13-14-15-16-17-18-19-20-21-22-26-27(23-10-6-2,24-11-7-3)25-12-8-4/h5-26H2,1-4H3/q+1 CH$LINK: CAS 91582-83-1 CH$LINK: INCHIKEY YCBRTSYWJMECAH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004327; Organic compounds; Organophosphorus compounds; Tetraalkylphosphonium compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012278.txt b/BAFG/MSBNK-BAFG-CSL23111012278.txt index ae03483cd70..4444e50a2e1 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012278.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012278.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCCCC[P+](CCCC)(CCCC)CCCC CH$IUPAC: InChI=1S/C26H56P/c1-5-9-13-14-15-16-17-18-19-20-21-22-26-27(23-10-6-2,24-11-7-3)25-12-8-4/h5-26H2,1-4H3/q+1 CH$LINK: CAS 91582-83-1 CH$LINK: INCHIKEY YCBRTSYWJMECAH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004327; Organic compounds; Organophosphorus compounds; Tetraalkylphosphonium compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012279.txt b/BAFG/MSBNK-BAFG-CSL23111012279.txt index ec0af4c9205..ebfe78cecc5 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012279.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012279.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCCCC[P+](CCCC)(CCCC)CCCC CH$IUPAC: InChI=1S/C26H56P/c1-5-9-13-14-15-16-17-18-19-20-21-22-26-27(23-10-6-2,24-11-7-3)25-12-8-4/h5-26H2,1-4H3/q+1 CH$LINK: CAS 91582-83-1 CH$LINK: INCHIKEY YCBRTSYWJMECAH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004327; Organic compounds; Organophosphorus compounds; Tetraalkylphosphonium compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012280.txt b/BAFG/MSBNK-BAFG-CSL23111012280.txt index 1dfb59fb6ab..5d0883852cd 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012280.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012280.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCCCC[P+](CCCC)(CCCC)CCCC CH$IUPAC: InChI=1S/C26H56P/c1-5-9-13-14-15-16-17-18-19-20-21-22-26-27(23-10-6-2,24-11-7-3)25-12-8-4/h5-26H2,1-4H3/q+1 CH$LINK: CAS 91582-83-1 CH$LINK: INCHIKEY YCBRTSYWJMECAH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004327; Organic compounds; Organophosphorus compounds; Tetraalkylphosphonium compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012281.txt b/BAFG/MSBNK-BAFG-CSL23111012281.txt index dd03dedbfd2..bed095baaed 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012281.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012281.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCCCC[P+](CCCC)(CCCC)CCCC CH$IUPAC: InChI=1S/C26H56P/c1-5-9-13-14-15-16-17-18-19-20-21-22-26-27(23-10-6-2,24-11-7-3)25-12-8-4/h5-26H2,1-4H3/q+1 CH$LINK: CAS 91582-83-1 CH$LINK: INCHIKEY YCBRTSYWJMECAH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004327; Organic compounds; Organophosphorus compounds; Tetraalkylphosphonium compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012282.txt b/BAFG/MSBNK-BAFG-CSL23111012282.txt index 491dd071647..79a52012278 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012282.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012282.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCCCC[P+](CCCC)(CCCC)CCCC CH$IUPAC: InChI=1S/C26H56P/c1-5-9-13-14-15-16-17-18-19-20-21-22-26-27(23-10-6-2,24-11-7-3)25-12-8-4/h5-26H2,1-4H3/q+1 CH$LINK: CAS 91582-83-1 CH$LINK: INCHIKEY YCBRTSYWJMECAH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004327; Organic compounds; Organophosphorus compounds; Tetraalkylphosphonium compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012283.txt b/BAFG/MSBNK-BAFG-CSL23111012283.txt index a9950b5bd6a..0b846694626 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012283.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012283.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCCCC[P+](CCCC)(CCCC)CCCC CH$IUPAC: InChI=1S/C26H56P/c1-5-9-13-14-15-16-17-18-19-20-21-22-26-27(23-10-6-2,24-11-7-3)25-12-8-4/h5-26H2,1-4H3/q+1 CH$LINK: CAS 91582-83-1 CH$LINK: INCHIKEY YCBRTSYWJMECAH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004327; Organic compounds; Organophosphorus compounds; Tetraalkylphosphonium compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012284.txt b/BAFG/MSBNK-BAFG-CSL23111012284.txt index b1d449c6072..dd2769f2be9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012284.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012284.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCCCC[P+](CCCC)(CCCC)CCCC CH$IUPAC: InChI=1S/C26H56P/c1-5-9-13-14-15-16-17-18-19-20-21-22-26-27(23-10-6-2,24-11-7-3)25-12-8-4/h5-26H2,1-4H3/q+1 CH$LINK: CAS 91582-83-1 CH$LINK: INCHIKEY YCBRTSYWJMECAH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004327; Organic compounds; Organophosphorus compounds; Tetraalkylphosphonium compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012285.txt b/BAFG/MSBNK-BAFG-CSL23111012285.txt index 88e7c19a170..99bab24f349 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012285.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012285.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCCCC[P+](CCCC)(CCCC)CCCC CH$IUPAC: InChI=1S/C26H56P/c1-5-9-13-14-15-16-17-18-19-20-21-22-26-27(23-10-6-2,24-11-7-3)25-12-8-4/h5-26H2,1-4H3/q+1 CH$LINK: CAS 91582-83-1 CH$LINK: INCHIKEY YCBRTSYWJMECAH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004327; Organic compounds; Organophosphorus compounds; Tetraalkylphosphonium compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012286.txt b/BAFG/MSBNK-BAFG-CSL23111012286.txt index b9f5c51f2a6..d4ef29ebca5 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012286.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012286.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCCCC[P+](CCCC)(CCCC)CCCC CH$IUPAC: InChI=1S/C26H56P/c1-5-9-13-14-15-16-17-18-19-20-21-22-26-27(23-10-6-2,24-11-7-3)25-12-8-4/h5-26H2,1-4H3/q+1 CH$LINK: CAS 91582-83-1 CH$LINK: INCHIKEY YCBRTSYWJMECAH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004327; Organic compounds; Organophosphorus compounds; Tetraalkylphosphonium compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012287.txt b/BAFG/MSBNK-BAFG-CSL23111012287.txt index 07b04d45cfb..13dfa47e9e4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012287.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012287.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCCCC[P+](CCCC)(CCCC)CCCC CH$IUPAC: InChI=1S/C26H56P/c1-5-9-13-14-15-16-17-18-19-20-21-22-26-27(23-10-6-2,24-11-7-3)25-12-8-4/h5-26H2,1-4H3/q+1 CH$LINK: CAS 91582-83-1 CH$LINK: INCHIKEY YCBRTSYWJMECAH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004327; Organic compounds; Organophosphorus compounds; Tetraalkylphosphonium compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012288.txt b/BAFG/MSBNK-BAFG-CSL23111012288.txt index c1c79d9f7c0..abf3f191023 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012288.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012288.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCCCC[P+](CCCC)(CCCC)CCCC CH$IUPAC: InChI=1S/C26H56P/c1-5-9-13-14-15-16-17-18-19-20-21-22-26-27(23-10-6-2,24-11-7-3)25-12-8-4/h5-26H2,1-4H3/q+1 CH$LINK: CAS 91582-83-1 CH$LINK: INCHIKEY YCBRTSYWJMECAH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004327; Organic compounds; Organophosphorus compounds; Tetraalkylphosphonium compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012289.txt b/BAFG/MSBNK-BAFG-CSL23111012289.txt index 6325105268d..506cae511fa 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012289.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012289.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCCCC[P+](CCCC)(CCCC)CCCC CH$IUPAC: InChI=1S/C26H56P/c1-5-9-13-14-15-16-17-18-19-20-21-22-26-27(23-10-6-2,24-11-7-3)25-12-8-4/h5-26H2,1-4H3/q+1 CH$LINK: CAS 91582-83-1 CH$LINK: INCHIKEY YCBRTSYWJMECAH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004327; Organic compounds; Organophosphorus compounds; Tetraalkylphosphonium compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012290.txt b/BAFG/MSBNK-BAFG-CSL23111012290.txt index b8ac419105b..0011427c7fb 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012290.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012290.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCCCC[P+](CCCC)(CCCC)CCCC CH$IUPAC: InChI=1S/C26H56P/c1-5-9-13-14-15-16-17-18-19-20-21-22-26-27(23-10-6-2,24-11-7-3)25-12-8-4/h5-26H2,1-4H3/q+1 CH$LINK: CAS 91582-83-1 CH$LINK: INCHIKEY YCBRTSYWJMECAH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004327; Organic compounds; Organophosphorus compounds; Tetraalkylphosphonium compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012291.txt b/BAFG/MSBNK-BAFG-CSL23111012291.txt index 6c8625dde72..7940b541a21 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012291.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012291.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCCCC[P+](CCCC)(CCCC)CCCC CH$IUPAC: InChI=1S/C26H56P/c1-5-9-13-14-15-16-17-18-19-20-21-22-26-27(23-10-6-2,24-11-7-3)25-12-8-4/h5-26H2,1-4H3/q+1 CH$LINK: CAS 91582-83-1 CH$LINK: INCHIKEY YCBRTSYWJMECAH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004327; Organic compounds; Organophosphorus compounds; Tetraalkylphosphonium compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012292.txt b/BAFG/MSBNK-BAFG-CSL23111012292.txt index a7c6bd681fe..ef8a156776d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012292.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012292.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)COCCC[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4 CH$IUPAC: InChI=1S/C28H28OP/c1-5-14-25(15-6-1)24-29-22-13-23-30(26-16-7-2-8-17-26,27-18-9-3-10-19-27)28-20-11-4-12-21-28/h1-12,14-21H,13,22-24H2/q+1 CH$LINK: CAS 54314-85-1 CH$LINK: INCHIKEY DHCHUVTYDKANGV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012293.txt b/BAFG/MSBNK-BAFG-CSL23111012293.txt index ebfc014c3e6..59c8751d041 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012293.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012293.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)COCCC[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4 CH$IUPAC: InChI=1S/C28H28OP/c1-5-14-25(15-6-1)24-29-22-13-23-30(26-16-7-2-8-17-26,27-18-9-3-10-19-27)28-20-11-4-12-21-28/h1-12,14-21H,13,22-24H2/q+1 CH$LINK: CAS 54314-85-1 CH$LINK: INCHIKEY DHCHUVTYDKANGV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012294.txt b/BAFG/MSBNK-BAFG-CSL23111012294.txt index 5754e5b2ae1..18c83e327bf 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012294.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012294.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)COCCC[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4 CH$IUPAC: InChI=1S/C28H28OP/c1-5-14-25(15-6-1)24-29-22-13-23-30(26-16-7-2-8-17-26,27-18-9-3-10-19-27)28-20-11-4-12-21-28/h1-12,14-21H,13,22-24H2/q+1 CH$LINK: CAS 54314-85-1 CH$LINK: INCHIKEY DHCHUVTYDKANGV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012295.txt b/BAFG/MSBNK-BAFG-CSL23111012295.txt index 57e34b90915..eb13dcd52fd 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012295.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012295.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)COCCC[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4 CH$IUPAC: InChI=1S/C28H28OP/c1-5-14-25(15-6-1)24-29-22-13-23-30(26-16-7-2-8-17-26,27-18-9-3-10-19-27)28-20-11-4-12-21-28/h1-12,14-21H,13,22-24H2/q+1 CH$LINK: CAS 54314-85-1 CH$LINK: INCHIKEY DHCHUVTYDKANGV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012296.txt b/BAFG/MSBNK-BAFG-CSL23111012296.txt index cf110f0da6b..15bfc53e618 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012296.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012296.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)COCCC[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4 CH$IUPAC: InChI=1S/C28H28OP/c1-5-14-25(15-6-1)24-29-22-13-23-30(26-16-7-2-8-17-26,27-18-9-3-10-19-27)28-20-11-4-12-21-28/h1-12,14-21H,13,22-24H2/q+1 CH$LINK: CAS 54314-85-1 CH$LINK: INCHIKEY DHCHUVTYDKANGV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012297.txt b/BAFG/MSBNK-BAFG-CSL23111012297.txt index aaabf8b8acc..3168ebf7fd7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012297.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012297.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)COCCC[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4 CH$IUPAC: InChI=1S/C28H28OP/c1-5-14-25(15-6-1)24-29-22-13-23-30(26-16-7-2-8-17-26,27-18-9-3-10-19-27)28-20-11-4-12-21-28/h1-12,14-21H,13,22-24H2/q+1 CH$LINK: CAS 54314-85-1 CH$LINK: INCHIKEY DHCHUVTYDKANGV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012298.txt b/BAFG/MSBNK-BAFG-CSL23111012298.txt index 2a56a8552bd..e25ff132e8f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012298.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012298.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)COCCC[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4 CH$IUPAC: InChI=1S/C28H28OP/c1-5-14-25(15-6-1)24-29-22-13-23-30(26-16-7-2-8-17-26,27-18-9-3-10-19-27)28-20-11-4-12-21-28/h1-12,14-21H,13,22-24H2/q+1 CH$LINK: CAS 54314-85-1 CH$LINK: INCHIKEY DHCHUVTYDKANGV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012299.txt b/BAFG/MSBNK-BAFG-CSL23111012299.txt index 676c8432ee7..54207013ea6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012299.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012299.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)COCCC[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4 CH$IUPAC: InChI=1S/C28H28OP/c1-5-14-25(15-6-1)24-29-22-13-23-30(26-16-7-2-8-17-26,27-18-9-3-10-19-27)28-20-11-4-12-21-28/h1-12,14-21H,13,22-24H2/q+1 CH$LINK: CAS 54314-85-1 CH$LINK: INCHIKEY DHCHUVTYDKANGV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012300.txt b/BAFG/MSBNK-BAFG-CSL23111012300.txt index 028ba731323..d78a3957576 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012300.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012300.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)COCCC[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4 CH$IUPAC: InChI=1S/C28H28OP/c1-5-14-25(15-6-1)24-29-22-13-23-30(26-16-7-2-8-17-26,27-18-9-3-10-19-27)28-20-11-4-12-21-28/h1-12,14-21H,13,22-24H2/q+1 CH$LINK: CAS 54314-85-1 CH$LINK: INCHIKEY DHCHUVTYDKANGV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012301.txt b/BAFG/MSBNK-BAFG-CSL23111012301.txt index 6dd5e678427..ad09b5e0f42 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012301.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012301.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)COCCC[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4 CH$IUPAC: InChI=1S/C28H28OP/c1-5-14-25(15-6-1)24-29-22-13-23-30(26-16-7-2-8-17-26,27-18-9-3-10-19-27)28-20-11-4-12-21-28/h1-12,14-21H,13,22-24H2/q+1 CH$LINK: CAS 54314-85-1 CH$LINK: INCHIKEY DHCHUVTYDKANGV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012302.txt b/BAFG/MSBNK-BAFG-CSL23111012302.txt index 3434706369c..2760c23414a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012302.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012302.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)COCCC[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4 CH$IUPAC: InChI=1S/C28H28OP/c1-5-14-25(15-6-1)24-29-22-13-23-30(26-16-7-2-8-17-26,27-18-9-3-10-19-27)28-20-11-4-12-21-28/h1-12,14-21H,13,22-24H2/q+1 CH$LINK: CAS 54314-85-1 CH$LINK: INCHIKEY DHCHUVTYDKANGV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012303.txt b/BAFG/MSBNK-BAFG-CSL23111012303.txt index 53be42d976a..ab22c896864 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012303.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012303.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)COCCC[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4 CH$IUPAC: InChI=1S/C28H28OP/c1-5-14-25(15-6-1)24-29-22-13-23-30(26-16-7-2-8-17-26,27-18-9-3-10-19-27)28-20-11-4-12-21-28/h1-12,14-21H,13,22-24H2/q+1 CH$LINK: CAS 54314-85-1 CH$LINK: INCHIKEY DHCHUVTYDKANGV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012304.txt b/BAFG/MSBNK-BAFG-CSL23111012304.txt index 3e44ba2d514..0461f0c94e5 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012304.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012304.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)COCCC[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4 CH$IUPAC: InChI=1S/C28H28OP/c1-5-14-25(15-6-1)24-29-22-13-23-30(26-16-7-2-8-17-26,27-18-9-3-10-19-27)28-20-11-4-12-21-28/h1-12,14-21H,13,22-24H2/q+1 CH$LINK: CAS 54314-85-1 CH$LINK: INCHIKEY DHCHUVTYDKANGV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012305.txt b/BAFG/MSBNK-BAFG-CSL23111012305.txt index 80fc686f0ad..183e3279d31 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012305.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012305.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)COCCC[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4 CH$IUPAC: InChI=1S/C28H28OP/c1-5-14-25(15-6-1)24-29-22-13-23-30(26-16-7-2-8-17-26,27-18-9-3-10-19-27)28-20-11-4-12-21-28/h1-12,14-21H,13,22-24H2/q+1 CH$LINK: CAS 54314-85-1 CH$LINK: INCHIKEY DHCHUVTYDKANGV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012306.txt b/BAFG/MSBNK-BAFG-CSL23111012306.txt index be97e5b3f5c..43702bb65aa 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012306.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012306.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)COCCC[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4 CH$IUPAC: InChI=1S/C28H28OP/c1-5-14-25(15-6-1)24-29-22-13-23-30(26-16-7-2-8-17-26,27-18-9-3-10-19-27)28-20-11-4-12-21-28/h1-12,14-21H,13,22-24H2/q+1 CH$LINK: CAS 54314-85-1 CH$LINK: INCHIKEY DHCHUVTYDKANGV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012307.txt b/BAFG/MSBNK-BAFG-CSL23111012307.txt index 05315dcb4af..ccfada090fe 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012307.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012307.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)COCCC[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4 CH$IUPAC: InChI=1S/C28H28OP/c1-5-14-25(15-6-1)24-29-22-13-23-30(26-16-7-2-8-17-26,27-18-9-3-10-19-27)28-20-11-4-12-21-28/h1-12,14-21H,13,22-24H2/q+1 CH$LINK: CAS 54314-85-1 CH$LINK: INCHIKEY DHCHUVTYDKANGV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012308.txt b/BAFG/MSBNK-BAFG-CSL23111012308.txt index 3a87a3beaad..402fd189898 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012308.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012308.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCCCC[P+](CCCCCC)(CCCCCC)CCCCCC CH$IUPAC: InChI=1S/C32H68P/c1-5-9-13-17-18-19-20-21-22-23-24-28-32-33(29-25-14-10-6-2,30-26-15-11-7-3)31-27-16-12-8-4/h5-32H2,1-4H3/q+1 CH$LINK: CAS 374683-43-9 CH$LINK: INCHIKEY PYVOHVLEZJMINC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004327; Organic compounds; Organophosphorus compounds; Tetraalkylphosphonium compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012309.txt b/BAFG/MSBNK-BAFG-CSL23111012309.txt index e899fd0954f..4a70b278d8c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012309.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012309.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCCCC[P+](CCCCCC)(CCCCCC)CCCCCC CH$IUPAC: InChI=1S/C32H68P/c1-5-9-13-17-18-19-20-21-22-23-24-28-32-33(29-25-14-10-6-2,30-26-15-11-7-3)31-27-16-12-8-4/h5-32H2,1-4H3/q+1 CH$LINK: CAS 374683-43-9 CH$LINK: INCHIKEY PYVOHVLEZJMINC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004327; Organic compounds; Organophosphorus compounds; Tetraalkylphosphonium compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012310.txt b/BAFG/MSBNK-BAFG-CSL23111012310.txt index 4a8d9d3daf4..f1867e3e3c7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012310.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012310.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCCCC[P+](CCCCCC)(CCCCCC)CCCCCC CH$IUPAC: InChI=1S/C32H68P/c1-5-9-13-17-18-19-20-21-22-23-24-28-32-33(29-25-14-10-6-2,30-26-15-11-7-3)31-27-16-12-8-4/h5-32H2,1-4H3/q+1 CH$LINK: CAS 374683-43-9 CH$LINK: INCHIKEY PYVOHVLEZJMINC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004327; Organic compounds; Organophosphorus compounds; Tetraalkylphosphonium compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012311.txt b/BAFG/MSBNK-BAFG-CSL23111012311.txt index f61461473db..54667cb864b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012311.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012311.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCCCC[P+](CCCCCC)(CCCCCC)CCCCCC CH$IUPAC: InChI=1S/C32H68P/c1-5-9-13-17-18-19-20-21-22-23-24-28-32-33(29-25-14-10-6-2,30-26-15-11-7-3)31-27-16-12-8-4/h5-32H2,1-4H3/q+1 CH$LINK: CAS 374683-43-9 CH$LINK: INCHIKEY PYVOHVLEZJMINC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004327; Organic compounds; Organophosphorus compounds; Tetraalkylphosphonium compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012312.txt b/BAFG/MSBNK-BAFG-CSL23111012312.txt index 7650806be3c..cd4fd950df7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012312.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012312.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCCCC[P+](CCCCCC)(CCCCCC)CCCCCC CH$IUPAC: InChI=1S/C32H68P/c1-5-9-13-17-18-19-20-21-22-23-24-28-32-33(29-25-14-10-6-2,30-26-15-11-7-3)31-27-16-12-8-4/h5-32H2,1-4H3/q+1 CH$LINK: CAS 374683-43-9 CH$LINK: INCHIKEY PYVOHVLEZJMINC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004327; Organic compounds; Organophosphorus compounds; Tetraalkylphosphonium compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012313.txt b/BAFG/MSBNK-BAFG-CSL23111012313.txt index 95b69b7aee6..0fb1597898e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012313.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012313.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCCCC[P+](CCCCCC)(CCCCCC)CCCCCC CH$IUPAC: InChI=1S/C32H68P/c1-5-9-13-17-18-19-20-21-22-23-24-28-32-33(29-25-14-10-6-2,30-26-15-11-7-3)31-27-16-12-8-4/h5-32H2,1-4H3/q+1 CH$LINK: CAS 374683-43-9 CH$LINK: INCHIKEY PYVOHVLEZJMINC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004327; Organic compounds; Organophosphorus compounds; Tetraalkylphosphonium compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012314.txt b/BAFG/MSBNK-BAFG-CSL23111012314.txt index b81b8242375..616a067734c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012314.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012314.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCCCC[P+](CCCCCC)(CCCCCC)CCCCCC CH$IUPAC: InChI=1S/C32H68P/c1-5-9-13-17-18-19-20-21-22-23-24-28-32-33(29-25-14-10-6-2,30-26-15-11-7-3)31-27-16-12-8-4/h5-32H2,1-4H3/q+1 CH$LINK: CAS 374683-43-9 CH$LINK: INCHIKEY PYVOHVLEZJMINC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004327; Organic compounds; Organophosphorus compounds; Tetraalkylphosphonium compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012315.txt b/BAFG/MSBNK-BAFG-CSL23111012315.txt index 3e9e5fc9e51..e59a004e538 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012315.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012315.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCCCC[P+](CCCCCC)(CCCCCC)CCCCCC CH$IUPAC: InChI=1S/C32H68P/c1-5-9-13-17-18-19-20-21-22-23-24-28-32-33(29-25-14-10-6-2,30-26-15-11-7-3)31-27-16-12-8-4/h5-32H2,1-4H3/q+1 CH$LINK: CAS 374683-43-9 CH$LINK: INCHIKEY PYVOHVLEZJMINC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004327; Organic compounds; Organophosphorus compounds; Tetraalkylphosphonium compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012316.txt b/BAFG/MSBNK-BAFG-CSL23111012316.txt index 23450a38449..5bef9004cf1 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012316.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012316.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCCCC[P+](CCCCCC)(CCCCCC)CCCCCC CH$IUPAC: InChI=1S/C32H68P/c1-5-9-13-17-18-19-20-21-22-23-24-28-32-33(29-25-14-10-6-2,30-26-15-11-7-3)31-27-16-12-8-4/h5-32H2,1-4H3/q+1 CH$LINK: CAS 374683-43-9 CH$LINK: INCHIKEY PYVOHVLEZJMINC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004327; Organic compounds; Organophosphorus compounds; Tetraalkylphosphonium compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012317.txt b/BAFG/MSBNK-BAFG-CSL23111012317.txt index 7e2b9b62be9..d3f4207a54e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012317.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012317.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCCCC[P+](CCCCCC)(CCCCCC)CCCCCC CH$IUPAC: InChI=1S/C32H68P/c1-5-9-13-17-18-19-20-21-22-23-24-28-32-33(29-25-14-10-6-2,30-26-15-11-7-3)31-27-16-12-8-4/h5-32H2,1-4H3/q+1 CH$LINK: CAS 374683-43-9 CH$LINK: INCHIKEY PYVOHVLEZJMINC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004327; Organic compounds; Organophosphorus compounds; Tetraalkylphosphonium compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012318.txt b/BAFG/MSBNK-BAFG-CSL23111012318.txt index 45af99f8447..95872416fa4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012318.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012318.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCCCC[P+](CCCCCC)(CCCCCC)CCCCCC CH$IUPAC: InChI=1S/C32H68P/c1-5-9-13-17-18-19-20-21-22-23-24-28-32-33(29-25-14-10-6-2,30-26-15-11-7-3)31-27-16-12-8-4/h5-32H2,1-4H3/q+1 CH$LINK: CAS 374683-43-9 CH$LINK: INCHIKEY PYVOHVLEZJMINC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004327; Organic compounds; Organophosphorus compounds; Tetraalkylphosphonium compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012319.txt b/BAFG/MSBNK-BAFG-CSL23111012319.txt index 1b724f03643..4efcfbac8ac 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012319.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012319.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCCCC[P+](CCCCCC)(CCCCCC)CCCCCC CH$IUPAC: InChI=1S/C32H68P/c1-5-9-13-17-18-19-20-21-22-23-24-28-32-33(29-25-14-10-6-2,30-26-15-11-7-3)31-27-16-12-8-4/h5-32H2,1-4H3/q+1 CH$LINK: CAS 374683-43-9 CH$LINK: INCHIKEY PYVOHVLEZJMINC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004327; Organic compounds; Organophosphorus compounds; Tetraalkylphosphonium compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012320.txt b/BAFG/MSBNK-BAFG-CSL23111012320.txt index 679834f83bb..e979786c210 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012320.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012320.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCCCC[P+](CCCCCC)(CCCCCC)CCCCCC CH$IUPAC: InChI=1S/C32H68P/c1-5-9-13-17-18-19-20-21-22-23-24-28-32-33(29-25-14-10-6-2,30-26-15-11-7-3)31-27-16-12-8-4/h5-32H2,1-4H3/q+1 CH$LINK: CAS 374683-43-9 CH$LINK: INCHIKEY PYVOHVLEZJMINC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004327; Organic compounds; Organophosphorus compounds; Tetraalkylphosphonium compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012321.txt b/BAFG/MSBNK-BAFG-CSL23111012321.txt index 9890703ddec..987d3e20cdb 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012321.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012321.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCCCC[P+](CCCCCC)(CCCCCC)CCCCCC CH$IUPAC: InChI=1S/C32H68P/c1-5-9-13-17-18-19-20-21-22-23-24-28-32-33(29-25-14-10-6-2,30-26-15-11-7-3)31-27-16-12-8-4/h5-32H2,1-4H3/q+1 CH$LINK: CAS 374683-43-9 CH$LINK: INCHIKEY PYVOHVLEZJMINC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004327; Organic compounds; Organophosphorus compounds; Tetraalkylphosphonium compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012322.txt b/BAFG/MSBNK-BAFG-CSL23111012322.txt index ed801b5bf5b..f7516dd15b9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012322.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012322.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCCCC[P+](CCCCCC)(CCCCCC)CCCCCC CH$IUPAC: InChI=1S/C32H68P/c1-5-9-13-17-18-19-20-21-22-23-24-28-32-33(29-25-14-10-6-2,30-26-15-11-7-3)31-27-16-12-8-4/h5-32H2,1-4H3/q+1 CH$LINK: CAS 374683-43-9 CH$LINK: INCHIKEY PYVOHVLEZJMINC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004327; Organic compounds; Organophosphorus compounds; Tetraalkylphosphonium compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012323.txt b/BAFG/MSBNK-BAFG-CSL23111012323.txt index 5fc96a1fa27..aba42b2884c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012323.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012323.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCCCC[P+](CCCCCC)(CCCCCC)CCCCCC CH$IUPAC: InChI=1S/C32H68P/c1-5-9-13-17-18-19-20-21-22-23-24-28-32-33(29-25-14-10-6-2,30-26-15-11-7-3)31-27-16-12-8-4/h5-32H2,1-4H3/q+1 CH$LINK: CAS 374683-43-9 CH$LINK: INCHIKEY PYVOHVLEZJMINC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004327; Organic compounds; Organophosphorus compounds; Tetraalkylphosphonium compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012324.txt b/BAFG/MSBNK-BAFG-CSL23111012324.txt index fa60a0badc0..8a847336a39 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012324.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012324.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)(C)OC(=O)C[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C24H26O2P/c1-24(2,3)26-23(25)19-27(20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22/h4-18H,19H2,1-3H3/q+1 CH$LINK: CAS 59159-39-6 CH$LINK: INCHIKEY FAAWALIHTWKRML-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012325.txt b/BAFG/MSBNK-BAFG-CSL23111012325.txt index 7d7956a2b2a..735cfdf885c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012325.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012325.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)(C)OC(=O)C[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C24H26O2P/c1-24(2,3)26-23(25)19-27(20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22/h4-18H,19H2,1-3H3/q+1 CH$LINK: CAS 59159-39-6 CH$LINK: INCHIKEY FAAWALIHTWKRML-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012326.txt b/BAFG/MSBNK-BAFG-CSL23111012326.txt index f48d0eb2047..913f983fe97 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012326.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012326.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)(C)OC(=O)C[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C24H26O2P/c1-24(2,3)26-23(25)19-27(20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22/h4-18H,19H2,1-3H3/q+1 CH$LINK: CAS 59159-39-6 CH$LINK: INCHIKEY FAAWALIHTWKRML-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012327.txt b/BAFG/MSBNK-BAFG-CSL23111012327.txt index 9854fa04af1..63bc6c4e74d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012327.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012327.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)(C)OC(=O)C[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C24H26O2P/c1-24(2,3)26-23(25)19-27(20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22/h4-18H,19H2,1-3H3/q+1 CH$LINK: CAS 59159-39-6 CH$LINK: INCHIKEY FAAWALIHTWKRML-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012328.txt b/BAFG/MSBNK-BAFG-CSL23111012328.txt index 9b933713ab7..7a899380c26 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012328.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012328.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)(C)OC(=O)C[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C24H26O2P/c1-24(2,3)26-23(25)19-27(20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22/h4-18H,19H2,1-3H3/q+1 CH$LINK: CAS 59159-39-6 CH$LINK: INCHIKEY FAAWALIHTWKRML-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012329.txt b/BAFG/MSBNK-BAFG-CSL23111012329.txt index 966bead7b3b..cbe170ef55e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012329.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012329.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)(C)OC(=O)C[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C24H26O2P/c1-24(2,3)26-23(25)19-27(20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22/h4-18H,19H2,1-3H3/q+1 CH$LINK: CAS 59159-39-6 CH$LINK: INCHIKEY FAAWALIHTWKRML-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012330.txt b/BAFG/MSBNK-BAFG-CSL23111012330.txt index 8558ee8ac0b..3945bab1225 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012330.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012330.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)(C)OC(=O)C[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C24H26O2P/c1-24(2,3)26-23(25)19-27(20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22/h4-18H,19H2,1-3H3/q+1 CH$LINK: CAS 59159-39-6 CH$LINK: INCHIKEY FAAWALIHTWKRML-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012331.txt b/BAFG/MSBNK-BAFG-CSL23111012331.txt index df91209294f..65e25b178c9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012331.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012331.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)(C)OC(=O)C[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C24H26O2P/c1-24(2,3)26-23(25)19-27(20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22/h4-18H,19H2,1-3H3/q+1 CH$LINK: CAS 59159-39-6 CH$LINK: INCHIKEY FAAWALIHTWKRML-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012332.txt b/BAFG/MSBNK-BAFG-CSL23111012332.txt index 549e87d795b..2920130d6f3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012332.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012332.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)(C)OC(=O)C[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C24H26O2P/c1-24(2,3)26-23(25)19-27(20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22/h4-18H,19H2,1-3H3/q+1 CH$LINK: CAS 59159-39-6 CH$LINK: INCHIKEY FAAWALIHTWKRML-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012333.txt b/BAFG/MSBNK-BAFG-CSL23111012333.txt index d57dbf1e8b5..47e6d3ceec0 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012333.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012333.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)(C)OC(=O)C[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C24H26O2P/c1-24(2,3)26-23(25)19-27(20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22/h4-18H,19H2,1-3H3/q+1 CH$LINK: CAS 59159-39-6 CH$LINK: INCHIKEY FAAWALIHTWKRML-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012334.txt b/BAFG/MSBNK-BAFG-CSL23111012334.txt index 8b37a594f75..38748138557 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012334.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012334.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)(C)OC(=O)C[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C24H26O2P/c1-24(2,3)26-23(25)19-27(20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22/h4-18H,19H2,1-3H3/q+1 CH$LINK: CAS 59159-39-6 CH$LINK: INCHIKEY FAAWALIHTWKRML-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012335.txt b/BAFG/MSBNK-BAFG-CSL23111012335.txt index f3848c3fb5f..a9db2ffd11c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012335.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012335.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)(C)OC(=O)C[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C24H26O2P/c1-24(2,3)26-23(25)19-27(20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22/h4-18H,19H2,1-3H3/q+1 CH$LINK: CAS 59159-39-6 CH$LINK: INCHIKEY FAAWALIHTWKRML-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012336.txt b/BAFG/MSBNK-BAFG-CSL23111012336.txt index 50e7dbe8b7b..0eb8685a88b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012336.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012336.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)(C)OC(=O)C[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C24H26O2P/c1-24(2,3)26-23(25)19-27(20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22/h4-18H,19H2,1-3H3/q+1 CH$LINK: CAS 59159-39-6 CH$LINK: INCHIKEY FAAWALIHTWKRML-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012337.txt b/BAFG/MSBNK-BAFG-CSL23111012337.txt index a2753184fa0..46f2a462499 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012337.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012337.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)(C)OC(=O)C[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C24H26O2P/c1-24(2,3)26-23(25)19-27(20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22/h4-18H,19H2,1-3H3/q+1 CH$LINK: CAS 59159-39-6 CH$LINK: INCHIKEY FAAWALIHTWKRML-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012338.txt b/BAFG/MSBNK-BAFG-CSL23111012338.txt index 1b996a9a98a..b75c7f4f7dc 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012338.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012338.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)(C)OC(=O)C[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C24H26O2P/c1-24(2,3)26-23(25)19-27(20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22/h4-18H,19H2,1-3H3/q+1 CH$LINK: CAS 59159-39-6 CH$LINK: INCHIKEY FAAWALIHTWKRML-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012339.txt b/BAFG/MSBNK-BAFG-CSL23111012339.txt index 0c8204b93f1..d50db7c48c2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012339.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012339.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)(C)OC(=O)C[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C24H26O2P/c1-24(2,3)26-23(25)19-27(20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22/h4-18H,19H2,1-3H3/q+1 CH$LINK: CAS 59159-39-6 CH$LINK: INCHIKEY FAAWALIHTWKRML-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012340.txt b/BAFG/MSBNK-BAFG-CSL23111012340.txt index 016af2a49bb..d8dd99bc370 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012340.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012340.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC1=CC=C(C=C1)C[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4 CH$IUPAC: InChI=1S/C27H26OP/c1-2-28-24-20-18-23(19-21-24)22-29(25-12-6-3-7-13-25,26-14-8-4-9-15-26)27-16-10-5-11-17-27/h3-21H,2,22H2,1H3/q+1 CH$LINK: CAS 82105-88-2 CH$LINK: INCHIKEY QCMHSYZNHGLMAU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012341.txt b/BAFG/MSBNK-BAFG-CSL23111012341.txt index 165d3dfa88f..e2c8838aefd 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012341.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012341.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC1=CC=C(C=C1)C[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4 CH$IUPAC: InChI=1S/C27H26OP/c1-2-28-24-20-18-23(19-21-24)22-29(25-12-6-3-7-13-25,26-14-8-4-9-15-26)27-16-10-5-11-17-27/h3-21H,2,22H2,1H3/q+1 CH$LINK: CAS 82105-88-2 CH$LINK: INCHIKEY QCMHSYZNHGLMAU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012342.txt b/BAFG/MSBNK-BAFG-CSL23111012342.txt index dff23e6a313..f73e3f09e87 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012342.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012342.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC1=CC=C(C=C1)C[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4 CH$IUPAC: InChI=1S/C27H26OP/c1-2-28-24-20-18-23(19-21-24)22-29(25-12-6-3-7-13-25,26-14-8-4-9-15-26)27-16-10-5-11-17-27/h3-21H,2,22H2,1H3/q+1 CH$LINK: CAS 82105-88-2 CH$LINK: INCHIKEY QCMHSYZNHGLMAU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012343.txt b/BAFG/MSBNK-BAFG-CSL23111012343.txt index b9326576b39..b4fc05ae7a4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012343.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012343.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC1=CC=C(C=C1)C[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4 CH$IUPAC: InChI=1S/C27H26OP/c1-2-28-24-20-18-23(19-21-24)22-29(25-12-6-3-7-13-25,26-14-8-4-9-15-26)27-16-10-5-11-17-27/h3-21H,2,22H2,1H3/q+1 CH$LINK: CAS 82105-88-2 CH$LINK: INCHIKEY QCMHSYZNHGLMAU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012344.txt b/BAFG/MSBNK-BAFG-CSL23111012344.txt index 09323cad4fe..56eb3a765aa 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012344.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012344.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC1=CC=C(C=C1)C[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4 CH$IUPAC: InChI=1S/C27H26OP/c1-2-28-24-20-18-23(19-21-24)22-29(25-12-6-3-7-13-25,26-14-8-4-9-15-26)27-16-10-5-11-17-27/h3-21H,2,22H2,1H3/q+1 CH$LINK: CAS 82105-88-2 CH$LINK: INCHIKEY QCMHSYZNHGLMAU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012345.txt b/BAFG/MSBNK-BAFG-CSL23111012345.txt index df4df907deb..a9187713c64 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012345.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012345.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC1=CC=C(C=C1)C[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4 CH$IUPAC: InChI=1S/C27H26OP/c1-2-28-24-20-18-23(19-21-24)22-29(25-12-6-3-7-13-25,26-14-8-4-9-15-26)27-16-10-5-11-17-27/h3-21H,2,22H2,1H3/q+1 CH$LINK: CAS 82105-88-2 CH$LINK: INCHIKEY QCMHSYZNHGLMAU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012346.txt b/BAFG/MSBNK-BAFG-CSL23111012346.txt index 90974bb644c..9d933257947 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012346.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012346.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC1=CC=C(C=C1)C[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4 CH$IUPAC: InChI=1S/C27H26OP/c1-2-28-24-20-18-23(19-21-24)22-29(25-12-6-3-7-13-25,26-14-8-4-9-15-26)27-16-10-5-11-17-27/h3-21H,2,22H2,1H3/q+1 CH$LINK: CAS 82105-88-2 CH$LINK: INCHIKEY QCMHSYZNHGLMAU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012347.txt b/BAFG/MSBNK-BAFG-CSL23111012347.txt index 9aa648fdb49..55d529766d7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012347.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012347.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC1=CC=C(C=C1)C[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4 CH$IUPAC: InChI=1S/C27H26OP/c1-2-28-24-20-18-23(19-21-24)22-29(25-12-6-3-7-13-25,26-14-8-4-9-15-26)27-16-10-5-11-17-27/h3-21H,2,22H2,1H3/q+1 CH$LINK: CAS 82105-88-2 CH$LINK: INCHIKEY QCMHSYZNHGLMAU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012348.txt b/BAFG/MSBNK-BAFG-CSL23111012348.txt index 4e622ee589e..858a94d350b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012348.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012348.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC1=CC=C(C=C1)C[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4 CH$IUPAC: InChI=1S/C27H26OP/c1-2-28-24-20-18-23(19-21-24)22-29(25-12-6-3-7-13-25,26-14-8-4-9-15-26)27-16-10-5-11-17-27/h3-21H,2,22H2,1H3/q+1 CH$LINK: CAS 82105-88-2 CH$LINK: INCHIKEY QCMHSYZNHGLMAU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012349.txt b/BAFG/MSBNK-BAFG-CSL23111012349.txt index b24d237062c..0d6797b1bb7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012349.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012349.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC1=CC=C(C=C1)C[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4 CH$IUPAC: InChI=1S/C27H26OP/c1-2-28-24-20-18-23(19-21-24)22-29(25-12-6-3-7-13-25,26-14-8-4-9-15-26)27-16-10-5-11-17-27/h3-21H,2,22H2,1H3/q+1 CH$LINK: CAS 82105-88-2 CH$LINK: INCHIKEY QCMHSYZNHGLMAU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012350.txt b/BAFG/MSBNK-BAFG-CSL23111012350.txt index a5c5b484d01..3598464357d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012350.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012350.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC1=CC=C(C=C1)C[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4 CH$IUPAC: InChI=1S/C27H26OP/c1-2-28-24-20-18-23(19-21-24)22-29(25-12-6-3-7-13-25,26-14-8-4-9-15-26)27-16-10-5-11-17-27/h3-21H,2,22H2,1H3/q+1 CH$LINK: CAS 82105-88-2 CH$LINK: INCHIKEY QCMHSYZNHGLMAU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012351.txt b/BAFG/MSBNK-BAFG-CSL23111012351.txt index 3656f6765ac..234c179dbfa 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012351.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012351.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC1=CC=C(C=C1)C[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4 CH$IUPAC: InChI=1S/C27H26OP/c1-2-28-24-20-18-23(19-21-24)22-29(25-12-6-3-7-13-25,26-14-8-4-9-15-26)27-16-10-5-11-17-27/h3-21H,2,22H2,1H3/q+1 CH$LINK: CAS 82105-88-2 CH$LINK: INCHIKEY QCMHSYZNHGLMAU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012352.txt b/BAFG/MSBNK-BAFG-CSL23111012352.txt index 6d7fb1496b6..abe149a2884 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012352.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012352.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC1=CC=C(C=C1)C[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4 CH$IUPAC: InChI=1S/C27H26OP/c1-2-28-24-20-18-23(19-21-24)22-29(25-12-6-3-7-13-25,26-14-8-4-9-15-26)27-16-10-5-11-17-27/h3-21H,2,22H2,1H3/q+1 CH$LINK: CAS 82105-88-2 CH$LINK: INCHIKEY QCMHSYZNHGLMAU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012353.txt b/BAFG/MSBNK-BAFG-CSL23111012353.txt index d1c10ea0786..de82de1163b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012353.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012353.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC1=CC=C(C=C1)C[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4 CH$IUPAC: InChI=1S/C27H26OP/c1-2-28-24-20-18-23(19-21-24)22-29(25-12-6-3-7-13-25,26-14-8-4-9-15-26)27-16-10-5-11-17-27/h3-21H,2,22H2,1H3/q+1 CH$LINK: CAS 82105-88-2 CH$LINK: INCHIKEY QCMHSYZNHGLMAU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012354.txt b/BAFG/MSBNK-BAFG-CSL23111012354.txt index 90b21c3b464..e43d54d9f9d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012354.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012354.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC1=CC=C(C=C1)C[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4 CH$IUPAC: InChI=1S/C27H26OP/c1-2-28-24-20-18-23(19-21-24)22-29(25-12-6-3-7-13-25,26-14-8-4-9-15-26)27-16-10-5-11-17-27/h3-21H,2,22H2,1H3/q+1 CH$LINK: CAS 82105-88-2 CH$LINK: INCHIKEY QCMHSYZNHGLMAU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012355.txt b/BAFG/MSBNK-BAFG-CSL23111012355.txt index d79c3cc48c9..07a49277ab3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012355.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012355.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC1=CC=C(C=C1)C[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4 CH$IUPAC: InChI=1S/C27H26OP/c1-2-28-24-20-18-23(19-21-24)22-29(25-12-6-3-7-13-25,26-14-8-4-9-15-26)27-16-10-5-11-17-27/h3-21H,2,22H2,1H3/q+1 CH$LINK: CAS 82105-88-2 CH$LINK: INCHIKEY QCMHSYZNHGLMAU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012356.txt b/BAFG/MSBNK-BAFG-CSL23111012356.txt index c8aac80ec18..fe3e331f108 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012356.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012356.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCN1C=C[N+](=C1C)C CH$IUPAC: InChI=1S/C9H17N2/c1-4-5-6-11-8-7-10(3)9(11)2/h7-8H,4-6H2,1-3H3/q+1 CH$LINK: CAS 108203-89-0 CH$LINK: INCHIKEY XUAXVBUVQVRIIQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000078; Organic compounds; Organoheterocyclic compounds; Azoles; Imidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012357.txt b/BAFG/MSBNK-BAFG-CSL23111012357.txt index b994d3cf1ab..9dd449c8398 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012357.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012357.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCN1C=C[N+](=C1C)C CH$IUPAC: InChI=1S/C9H17N2/c1-4-5-6-11-8-7-10(3)9(11)2/h7-8H,4-6H2,1-3H3/q+1 CH$LINK: CAS 108203-89-0 CH$LINK: INCHIKEY XUAXVBUVQVRIIQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000078; Organic compounds; Organoheterocyclic compounds; Azoles; Imidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012358.txt b/BAFG/MSBNK-BAFG-CSL23111012358.txt index 4eb6caa547b..5db49f68d6f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012358.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012358.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCN1C=C[N+](=C1C)C CH$IUPAC: InChI=1S/C9H17N2/c1-4-5-6-11-8-7-10(3)9(11)2/h7-8H,4-6H2,1-3H3/q+1 CH$LINK: CAS 108203-89-0 CH$LINK: INCHIKEY XUAXVBUVQVRIIQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000078; Organic compounds; Organoheterocyclic compounds; Azoles; Imidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012359.txt b/BAFG/MSBNK-BAFG-CSL23111012359.txt index 30aecdf5df2..c2dfc894bd6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012359.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012359.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCN1C=C[N+](=C1C)C CH$IUPAC: InChI=1S/C9H17N2/c1-4-5-6-11-8-7-10(3)9(11)2/h7-8H,4-6H2,1-3H3/q+1 CH$LINK: CAS 108203-89-0 CH$LINK: INCHIKEY XUAXVBUVQVRIIQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000078; Organic compounds; Organoheterocyclic compounds; Azoles; Imidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012360.txt b/BAFG/MSBNK-BAFG-CSL23111012360.txt index 5324f999d60..887d1509e1a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012360.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012360.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCN1C=C[N+](=C1C)C CH$IUPAC: InChI=1S/C9H17N2/c1-4-5-6-11-8-7-10(3)9(11)2/h7-8H,4-6H2,1-3H3/q+1 CH$LINK: CAS 108203-89-0 CH$LINK: INCHIKEY XUAXVBUVQVRIIQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000078; Organic compounds; Organoheterocyclic compounds; Azoles; Imidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012361.txt b/BAFG/MSBNK-BAFG-CSL23111012361.txt index 62193aeaf17..5fe719a970b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012361.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012361.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCN1C=C[N+](=C1C)C CH$IUPAC: InChI=1S/C9H17N2/c1-4-5-6-11-8-7-10(3)9(11)2/h7-8H,4-6H2,1-3H3/q+1 CH$LINK: CAS 108203-89-0 CH$LINK: INCHIKEY XUAXVBUVQVRIIQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000078; Organic compounds; Organoheterocyclic compounds; Azoles; Imidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012362.txt b/BAFG/MSBNK-BAFG-CSL23111012362.txt index 9eb257d369b..22967be9350 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012362.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012362.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCN1C=C[N+](=C1C)C CH$IUPAC: InChI=1S/C9H17N2/c1-4-5-6-11-8-7-10(3)9(11)2/h7-8H,4-6H2,1-3H3/q+1 CH$LINK: CAS 108203-89-0 CH$LINK: INCHIKEY XUAXVBUVQVRIIQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000078; Organic compounds; Organoheterocyclic compounds; Azoles; Imidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012363.txt b/BAFG/MSBNK-BAFG-CSL23111012363.txt index 87daa3a8e37..fb5004cf485 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012363.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012363.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCN1C=C[N+](=C1C)C CH$IUPAC: InChI=1S/C9H17N2/c1-4-5-6-11-8-7-10(3)9(11)2/h7-8H,4-6H2,1-3H3/q+1 CH$LINK: CAS 108203-89-0 CH$LINK: INCHIKEY XUAXVBUVQVRIIQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000078; Organic compounds; Organoheterocyclic compounds; Azoles; Imidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012364.txt b/BAFG/MSBNK-BAFG-CSL23111012364.txt index 4edca369bb0..aec49895935 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012364.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012364.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCN1C=C[N+](=C1C)C CH$IUPAC: InChI=1S/C9H17N2/c1-4-5-6-11-8-7-10(3)9(11)2/h7-8H,4-6H2,1-3H3/q+1 CH$LINK: CAS 108203-89-0 CH$LINK: INCHIKEY XUAXVBUVQVRIIQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000078; Organic compounds; Organoheterocyclic compounds; Azoles; Imidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012365.txt b/BAFG/MSBNK-BAFG-CSL23111012365.txt index 3a3d6a65056..83fd1a69fd0 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012365.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012365.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCN1C=C[N+](=C1C)C CH$IUPAC: InChI=1S/C9H17N2/c1-4-5-6-11-8-7-10(3)9(11)2/h7-8H,4-6H2,1-3H3/q+1 CH$LINK: CAS 108203-89-0 CH$LINK: INCHIKEY XUAXVBUVQVRIIQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000078; Organic compounds; Organoheterocyclic compounds; Azoles; Imidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012366.txt b/BAFG/MSBNK-BAFG-CSL23111012366.txt index 909dfd5cd39..db4ac5e23f1 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012366.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012366.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCN1C=C[N+](=C1C)C CH$IUPAC: InChI=1S/C9H17N2/c1-4-5-6-11-8-7-10(3)9(11)2/h7-8H,4-6H2,1-3H3/q+1 CH$LINK: CAS 108203-89-0 CH$LINK: INCHIKEY XUAXVBUVQVRIIQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000078; Organic compounds; Organoheterocyclic compounds; Azoles; Imidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012367.txt b/BAFG/MSBNK-BAFG-CSL23111012367.txt index 55738477fad..649f46cab4c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012367.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012367.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCN1C=C[N+](=C1C)C CH$IUPAC: InChI=1S/C9H17N2/c1-4-5-6-11-8-7-10(3)9(11)2/h7-8H,4-6H2,1-3H3/q+1 CH$LINK: CAS 108203-89-0 CH$LINK: INCHIKEY XUAXVBUVQVRIIQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000078; Organic compounds; Organoheterocyclic compounds; Azoles; Imidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012368.txt b/BAFG/MSBNK-BAFG-CSL23111012368.txt index ce65a637e2c..8f01f1d2400 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012368.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012368.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCN1C=C[N+](=C1C)C CH$IUPAC: InChI=1S/C9H17N2/c1-4-5-6-11-8-7-10(3)9(11)2/h7-8H,4-6H2,1-3H3/q+1 CH$LINK: CAS 108203-89-0 CH$LINK: INCHIKEY XUAXVBUVQVRIIQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000078; Organic compounds; Organoheterocyclic compounds; Azoles; Imidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012369.txt b/BAFG/MSBNK-BAFG-CSL23111012369.txt index e5c8d7881ee..5b14679c3f4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012369.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012369.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCN1C=C[N+](=C1C)C CH$IUPAC: InChI=1S/C9H17N2/c1-4-5-6-11-8-7-10(3)9(11)2/h7-8H,4-6H2,1-3H3/q+1 CH$LINK: CAS 108203-89-0 CH$LINK: INCHIKEY XUAXVBUVQVRIIQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000078; Organic compounds; Organoheterocyclic compounds; Azoles; Imidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012370.txt b/BAFG/MSBNK-BAFG-CSL23111012370.txt index b35c37d4dc7..273e6cb8b65 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012370.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012370.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCC[P+](CCCCCCCC)(CCCCCCCC)CCCCCCCC CH$IUPAC: InChI=1S/C32H68P/c1-5-9-13-17-21-25-29-33(30-26-22-18-14-10-6-2,31-27-23-19-15-11-7-3)32-28-24-20-16-12-8-4/h5-32H2,1-4H3/q+1 CH$LINK: CAS 45308-00-7 CH$LINK: INCHIKEY WFIYFFUAOQKJJS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004327; Organic compounds; Organophosphorus compounds; Tetraalkylphosphonium compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012371.txt b/BAFG/MSBNK-BAFG-CSL23111012371.txt index 11cb98dff4f..312c51fcd11 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012371.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012371.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCC[P+](CCCCCCCC)(CCCCCCCC)CCCCCCCC CH$IUPAC: InChI=1S/C32H68P/c1-5-9-13-17-21-25-29-33(30-26-22-18-14-10-6-2,31-27-23-19-15-11-7-3)32-28-24-20-16-12-8-4/h5-32H2,1-4H3/q+1 CH$LINK: CAS 45308-00-7 CH$LINK: INCHIKEY WFIYFFUAOQKJJS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004327; Organic compounds; Organophosphorus compounds; Tetraalkylphosphonium compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012372.txt b/BAFG/MSBNK-BAFG-CSL23111012372.txt index 118c2f6d7a4..22c6addbda8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012372.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012372.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCC[P+](CCCCCCCC)(CCCCCCCC)CCCCCCCC CH$IUPAC: InChI=1S/C32H68P/c1-5-9-13-17-21-25-29-33(30-26-22-18-14-10-6-2,31-27-23-19-15-11-7-3)32-28-24-20-16-12-8-4/h5-32H2,1-4H3/q+1 CH$LINK: CAS 45308-00-7 CH$LINK: INCHIKEY WFIYFFUAOQKJJS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004327; Organic compounds; Organophosphorus compounds; Tetraalkylphosphonium compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012373.txt b/BAFG/MSBNK-BAFG-CSL23111012373.txt index fb8d8e9a2dd..1d61cd5f18a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012373.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012373.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCC[P+](CCCCCCCC)(CCCCCCCC)CCCCCCCC CH$IUPAC: InChI=1S/C32H68P/c1-5-9-13-17-21-25-29-33(30-26-22-18-14-10-6-2,31-27-23-19-15-11-7-3)32-28-24-20-16-12-8-4/h5-32H2,1-4H3/q+1 CH$LINK: CAS 45308-00-7 CH$LINK: INCHIKEY WFIYFFUAOQKJJS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004327; Organic compounds; Organophosphorus compounds; Tetraalkylphosphonium compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012374.txt b/BAFG/MSBNK-BAFG-CSL23111012374.txt index 29932c7a102..412966d1799 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012374.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012374.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCC[P+](CCCCCCCC)(CCCCCCCC)CCCCCCCC CH$IUPAC: InChI=1S/C32H68P/c1-5-9-13-17-21-25-29-33(30-26-22-18-14-10-6-2,31-27-23-19-15-11-7-3)32-28-24-20-16-12-8-4/h5-32H2,1-4H3/q+1 CH$LINK: CAS 45308-00-7 CH$LINK: INCHIKEY WFIYFFUAOQKJJS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004327; Organic compounds; Organophosphorus compounds; Tetraalkylphosphonium compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012375.txt b/BAFG/MSBNK-BAFG-CSL23111012375.txt index c873ab529f8..b391a338ce0 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012375.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012375.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCC[P+](CCCCCCCC)(CCCCCCCC)CCCCCCCC CH$IUPAC: InChI=1S/C32H68P/c1-5-9-13-17-21-25-29-33(30-26-22-18-14-10-6-2,31-27-23-19-15-11-7-3)32-28-24-20-16-12-8-4/h5-32H2,1-4H3/q+1 CH$LINK: CAS 45308-00-7 CH$LINK: INCHIKEY WFIYFFUAOQKJJS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004327; Organic compounds; Organophosphorus compounds; Tetraalkylphosphonium compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012376.txt b/BAFG/MSBNK-BAFG-CSL23111012376.txt index 3b296a0601b..0123dda684b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012376.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012376.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCC[P+](CCCCCCCC)(CCCCCCCC)CCCCCCCC CH$IUPAC: InChI=1S/C32H68P/c1-5-9-13-17-21-25-29-33(30-26-22-18-14-10-6-2,31-27-23-19-15-11-7-3)32-28-24-20-16-12-8-4/h5-32H2,1-4H3/q+1 CH$LINK: CAS 45308-00-7 CH$LINK: INCHIKEY WFIYFFUAOQKJJS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004327; Organic compounds; Organophosphorus compounds; Tetraalkylphosphonium compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012377.txt b/BAFG/MSBNK-BAFG-CSL23111012377.txt index b4b25bb9eb6..f557413e01f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012377.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012377.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCC[P+](CCCCCCCC)(CCCCCCCC)CCCCCCCC CH$IUPAC: InChI=1S/C32H68P/c1-5-9-13-17-21-25-29-33(30-26-22-18-14-10-6-2,31-27-23-19-15-11-7-3)32-28-24-20-16-12-8-4/h5-32H2,1-4H3/q+1 CH$LINK: CAS 45308-00-7 CH$LINK: INCHIKEY WFIYFFUAOQKJJS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004327; Organic compounds; Organophosphorus compounds; Tetraalkylphosphonium compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012378.txt b/BAFG/MSBNK-BAFG-CSL23111012378.txt index faf667b43f5..6ec7fd4c9df 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012378.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012378.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCC[P+](CCCCCCCC)(CCCCCCCC)CCCCCCCC CH$IUPAC: InChI=1S/C32H68P/c1-5-9-13-17-21-25-29-33(30-26-22-18-14-10-6-2,31-27-23-19-15-11-7-3)32-28-24-20-16-12-8-4/h5-32H2,1-4H3/q+1 CH$LINK: CAS 45308-00-7 CH$LINK: INCHIKEY WFIYFFUAOQKJJS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004327; Organic compounds; Organophosphorus compounds; Tetraalkylphosphonium compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012379.txt b/BAFG/MSBNK-BAFG-CSL23111012379.txt index 2fc9d3adacf..878d260aac7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012379.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012379.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCC[P+](CCCCCCCC)(CCCCCCCC)CCCCCCCC CH$IUPAC: InChI=1S/C32H68P/c1-5-9-13-17-21-25-29-33(30-26-22-18-14-10-6-2,31-27-23-19-15-11-7-3)32-28-24-20-16-12-8-4/h5-32H2,1-4H3/q+1 CH$LINK: CAS 45308-00-7 CH$LINK: INCHIKEY WFIYFFUAOQKJJS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004327; Organic compounds; Organophosphorus compounds; Tetraalkylphosphonium compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012380.txt b/BAFG/MSBNK-BAFG-CSL23111012380.txt index 3a1f105a019..02618e4f4bd 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012380.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012380.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCC[P+](CCCCCCCC)(CCCCCCCC)CCCCCCCC CH$IUPAC: InChI=1S/C32H68P/c1-5-9-13-17-21-25-29-33(30-26-22-18-14-10-6-2,31-27-23-19-15-11-7-3)32-28-24-20-16-12-8-4/h5-32H2,1-4H3/q+1 CH$LINK: CAS 45308-00-7 CH$LINK: INCHIKEY WFIYFFUAOQKJJS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004327; Organic compounds; Organophosphorus compounds; Tetraalkylphosphonium compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012381.txt b/BAFG/MSBNK-BAFG-CSL23111012381.txt index e6fdea7b362..5a9f88b4ad6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012381.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012381.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCC[P+](CCCCCCCC)(CCCCCCCC)CCCCCCCC CH$IUPAC: InChI=1S/C32H68P/c1-5-9-13-17-21-25-29-33(30-26-22-18-14-10-6-2,31-27-23-19-15-11-7-3)32-28-24-20-16-12-8-4/h5-32H2,1-4H3/q+1 CH$LINK: CAS 45308-00-7 CH$LINK: INCHIKEY WFIYFFUAOQKJJS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004327; Organic compounds; Organophosphorus compounds; Tetraalkylphosphonium compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012382.txt b/BAFG/MSBNK-BAFG-CSL23111012382.txt index 7222c84f1bd..24be9ab83ff 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012382.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012382.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCC[P+](CCCCCCCC)(CCCCCCCC)CCCCCCCC CH$IUPAC: InChI=1S/C32H68P/c1-5-9-13-17-21-25-29-33(30-26-22-18-14-10-6-2,31-27-23-19-15-11-7-3)32-28-24-20-16-12-8-4/h5-32H2,1-4H3/q+1 CH$LINK: CAS 45308-00-7 CH$LINK: INCHIKEY WFIYFFUAOQKJJS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004327; Organic compounds; Organophosphorus compounds; Tetraalkylphosphonium compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012383.txt b/BAFG/MSBNK-BAFG-CSL23111012383.txt index e485d74acaa..46f33621b8d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012383.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012383.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCC[P+](CCCCCCCC)(CCCCCCCC)CCCCCCCC CH$IUPAC: InChI=1S/C32H68P/c1-5-9-13-17-21-25-29-33(30-26-22-18-14-10-6-2,31-27-23-19-15-11-7-3)32-28-24-20-16-12-8-4/h5-32H2,1-4H3/q+1 CH$LINK: CAS 45308-00-7 CH$LINK: INCHIKEY WFIYFFUAOQKJJS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004327; Organic compounds; Organophosphorus compounds; Tetraalkylphosphonium compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012384.txt b/BAFG/MSBNK-BAFG-CSL23111012384.txt index b2cfaeb2d72..2cc543af7a1 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012384.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012384.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCC[P+](CCCCCCCC)(CCCCCCCC)CCCCCCCC CH$IUPAC: InChI=1S/C32H68P/c1-5-9-13-17-21-25-29-33(30-26-22-18-14-10-6-2,31-27-23-19-15-11-7-3)32-28-24-20-16-12-8-4/h5-32H2,1-4H3/q+1 CH$LINK: CAS 45308-00-7 CH$LINK: INCHIKEY WFIYFFUAOQKJJS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004327; Organic compounds; Organophosphorus compounds; Tetraalkylphosphonium compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012385.txt b/BAFG/MSBNK-BAFG-CSL23111012385.txt index f0a1681d118..fd994d7a587 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012385.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012385.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCC[P+](CCCCCCCC)(CCCCCCCC)CCCCCCCC CH$IUPAC: InChI=1S/C32H68P/c1-5-9-13-17-21-25-29-33(30-26-22-18-14-10-6-2,31-27-23-19-15-11-7-3)32-28-24-20-16-12-8-4/h5-32H2,1-4H3/q+1 CH$LINK: CAS 45308-00-7 CH$LINK: INCHIKEY WFIYFFUAOQKJJS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004327; Organic compounds; Organophosphorus compounds; Tetraalkylphosphonium compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012386.txt b/BAFG/MSBNK-BAFG-CSL23111012386.txt index 97b509930f4..e04f1aa2ce4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012386.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012386.txt @@ -14,6 +14,7 @@ CH$SMILES: C[N+]1=CN(C=C1)CC2=CC=CC=C2 CH$IUPAC: InChI=1S/C11H13N2/c1-12-7-8-13(10-12)9-11-5-3-2-4-6-11/h2-8,10H,9H2,1H3/q+1 CH$LINK: CAS 52461-82-2 CH$LINK: INCHIKEY COSSPXYCRNRXRX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000078; Organic compounds; Organoheterocyclic compounds; Azoles; Imidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012387.txt b/BAFG/MSBNK-BAFG-CSL23111012387.txt index 095bf2a0c12..59a90819439 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012387.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012387.txt @@ -14,6 +14,7 @@ CH$SMILES: C[N+]1=CN(C=C1)CC2=CC=CC=C2 CH$IUPAC: InChI=1S/C11H13N2/c1-12-7-8-13(10-12)9-11-5-3-2-4-6-11/h2-8,10H,9H2,1H3/q+1 CH$LINK: CAS 52461-82-2 CH$LINK: INCHIKEY COSSPXYCRNRXRX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000078; Organic compounds; Organoheterocyclic compounds; Azoles; Imidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012388.txt b/BAFG/MSBNK-BAFG-CSL23111012388.txt index 7c9d8e0056f..4701a5573d6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012388.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012388.txt @@ -14,6 +14,7 @@ CH$SMILES: C[N+]1=CN(C=C1)CC2=CC=CC=C2 CH$IUPAC: InChI=1S/C11H13N2/c1-12-7-8-13(10-12)9-11-5-3-2-4-6-11/h2-8,10H,9H2,1H3/q+1 CH$LINK: CAS 52461-82-2 CH$LINK: INCHIKEY COSSPXYCRNRXRX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000078; Organic compounds; Organoheterocyclic compounds; Azoles; Imidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012389.txt b/BAFG/MSBNK-BAFG-CSL23111012389.txt index ec573331c34..f5711dd5253 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012389.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012389.txt @@ -14,6 +14,7 @@ CH$SMILES: C[N+]1=CN(C=C1)CC2=CC=CC=C2 CH$IUPAC: InChI=1S/C11H13N2/c1-12-7-8-13(10-12)9-11-5-3-2-4-6-11/h2-8,10H,9H2,1H3/q+1 CH$LINK: CAS 52461-82-2 CH$LINK: INCHIKEY COSSPXYCRNRXRX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000078; Organic compounds; Organoheterocyclic compounds; Azoles; Imidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012390.txt b/BAFG/MSBNK-BAFG-CSL23111012390.txt index fce792e1a8b..aabe7d8648e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012390.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012390.txt @@ -14,6 +14,7 @@ CH$SMILES: C[N+]1=CN(C=C1)CC2=CC=CC=C2 CH$IUPAC: InChI=1S/C11H13N2/c1-12-7-8-13(10-12)9-11-5-3-2-4-6-11/h2-8,10H,9H2,1H3/q+1 CH$LINK: CAS 52461-82-2 CH$LINK: INCHIKEY COSSPXYCRNRXRX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000078; Organic compounds; Organoheterocyclic compounds; Azoles; Imidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012391.txt b/BAFG/MSBNK-BAFG-CSL23111012391.txt index 18d46cb9720..5ebf4768210 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012391.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012391.txt @@ -14,6 +14,7 @@ CH$SMILES: C[N+]1=CN(C=C1)CC2=CC=CC=C2 CH$IUPAC: InChI=1S/C11H13N2/c1-12-7-8-13(10-12)9-11-5-3-2-4-6-11/h2-8,10H,9H2,1H3/q+1 CH$LINK: CAS 52461-82-2 CH$LINK: INCHIKEY COSSPXYCRNRXRX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000078; Organic compounds; Organoheterocyclic compounds; Azoles; Imidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012392.txt b/BAFG/MSBNK-BAFG-CSL23111012392.txt index 68cbfaefae6..c382cd02c3b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012392.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012392.txt @@ -14,6 +14,7 @@ CH$SMILES: C[N+]1=CN(C=C1)CC2=CC=CC=C2 CH$IUPAC: InChI=1S/C11H13N2/c1-12-7-8-13(10-12)9-11-5-3-2-4-6-11/h2-8,10H,9H2,1H3/q+1 CH$LINK: CAS 52461-82-2 CH$LINK: INCHIKEY COSSPXYCRNRXRX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000078; Organic compounds; Organoheterocyclic compounds; Azoles; Imidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012393.txt b/BAFG/MSBNK-BAFG-CSL23111012393.txt index 07ebc2f8eb1..eac90c12664 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012393.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012393.txt @@ -14,6 +14,7 @@ CH$SMILES: C[N+]1=CN(C=C1)CC2=CC=CC=C2 CH$IUPAC: InChI=1S/C11H13N2/c1-12-7-8-13(10-12)9-11-5-3-2-4-6-11/h2-8,10H,9H2,1H3/q+1 CH$LINK: CAS 52461-82-2 CH$LINK: INCHIKEY COSSPXYCRNRXRX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000078; Organic compounds; Organoheterocyclic compounds; Azoles; Imidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012394.txt b/BAFG/MSBNK-BAFG-CSL23111012394.txt index 016b43153bb..db14da1cfbd 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012394.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012394.txt @@ -14,6 +14,7 @@ CH$SMILES: C[N+]1=CN(C=C1)CC2=CC=CC=C2 CH$IUPAC: InChI=1S/C11H13N2/c1-12-7-8-13(10-12)9-11-5-3-2-4-6-11/h2-8,10H,9H2,1H3/q+1 CH$LINK: CAS 52461-82-2 CH$LINK: INCHIKEY COSSPXYCRNRXRX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000078; Organic compounds; Organoheterocyclic compounds; Azoles; Imidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012395.txt b/BAFG/MSBNK-BAFG-CSL23111012395.txt index 14135092201..8463d2316e8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012395.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012395.txt @@ -14,6 +14,7 @@ CH$SMILES: C[N+]1=CN(C=C1)CC2=CC=CC=C2 CH$IUPAC: InChI=1S/C11H13N2/c1-12-7-8-13(10-12)9-11-5-3-2-4-6-11/h2-8,10H,9H2,1H3/q+1 CH$LINK: CAS 52461-82-2 CH$LINK: INCHIKEY COSSPXYCRNRXRX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000078; Organic compounds; Organoheterocyclic compounds; Azoles; Imidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012396.txt b/BAFG/MSBNK-BAFG-CSL23111012396.txt index 5f11bf98572..539497e8c11 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012396.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012396.txt @@ -14,6 +14,7 @@ CH$SMILES: C[N+]1=CN(C=C1)CC2=CC=CC=C2 CH$IUPAC: InChI=1S/C11H13N2/c1-12-7-8-13(10-12)9-11-5-3-2-4-6-11/h2-8,10H,9H2,1H3/q+1 CH$LINK: CAS 52461-82-2 CH$LINK: INCHIKEY COSSPXYCRNRXRX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000078; Organic compounds; Organoheterocyclic compounds; Azoles; Imidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012397.txt b/BAFG/MSBNK-BAFG-CSL23111012397.txt index 4cb01a69128..3ea7c2dace8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012397.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012397.txt @@ -14,6 +14,7 @@ CH$SMILES: C[N+]1=CN(C=C1)CC2=CC=CC=C2 CH$IUPAC: InChI=1S/C11H13N2/c1-12-7-8-13(10-12)9-11-5-3-2-4-6-11/h2-8,10H,9H2,1H3/q+1 CH$LINK: CAS 52461-82-2 CH$LINK: INCHIKEY COSSPXYCRNRXRX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000078; Organic compounds; Organoheterocyclic compounds; Azoles; Imidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012398.txt b/BAFG/MSBNK-BAFG-CSL23111012398.txt index ff40060c3d5..983b577ed33 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012398.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012398.txt @@ -14,6 +14,7 @@ CH$SMILES: C[N+]1=CN(C=C1)CC2=CC=CC=C2 CH$IUPAC: InChI=1S/C11H13N2/c1-12-7-8-13(10-12)9-11-5-3-2-4-6-11/h2-8,10H,9H2,1H3/q+1 CH$LINK: CAS 52461-82-2 CH$LINK: INCHIKEY COSSPXYCRNRXRX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000078; Organic compounds; Organoheterocyclic compounds; Azoles; Imidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012399.txt b/BAFG/MSBNK-BAFG-CSL23111012399.txt index cd21028cabf..bcfc1ce5fa2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012399.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012399.txt @@ -14,6 +14,7 @@ CH$SMILES: C[N+]1=CN(C=C1)CC2=CC=CC=C2 CH$IUPAC: InChI=1S/C11H13N2/c1-12-7-8-13(10-12)9-11-5-3-2-4-6-11/h2-8,10H,9H2,1H3/q+1 CH$LINK: CAS 52461-82-2 CH$LINK: INCHIKEY COSSPXYCRNRXRX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000078; Organic compounds; Organoheterocyclic compounds; Azoles; Imidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012400.txt b/BAFG/MSBNK-BAFG-CSL23111012400.txt index 26a4cc8a4b2..aba2bbb52ab 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012400.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012400.txt @@ -14,6 +14,7 @@ CH$SMILES: C[N+]1=CN(C=C1)CC2=CC=CC=C2 CH$IUPAC: InChI=1S/C11H13N2/c1-12-7-8-13(10-12)9-11-5-3-2-4-6-11/h2-8,10H,9H2,1H3/q+1 CH$LINK: CAS 52461-82-2 CH$LINK: INCHIKEY COSSPXYCRNRXRX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000078; Organic compounds; Organoheterocyclic compounds; Azoles; Imidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012401.txt b/BAFG/MSBNK-BAFG-CSL23111012401.txt index 30f86118e24..352277e66f2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012401.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012401.txt @@ -14,6 +14,7 @@ CH$SMILES: C[N+]1=CN(C=C1)CC2=CC=CC=C2 CH$IUPAC: InChI=1S/C11H13N2/c1-12-7-8-13(10-12)9-11-5-3-2-4-6-11/h2-8,10H,9H2,1H3/q+1 CH$LINK: CAS 52461-82-2 CH$LINK: INCHIKEY COSSPXYCRNRXRX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000078; Organic compounds; Organoheterocyclic compounds; Azoles; Imidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012402.txt b/BAFG/MSBNK-BAFG-CSL23111012402.txt index 27d1fcc4885..f1d45774b3b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012402.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012402.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=CC=C1C(C(CO)NC(=O)C(Cl)Cl)O)[N+](=O)[O-] CH$IUPAC: InChI=1S/C11H12Cl2N2O5/c12-10(13)11(18)14-8(5-16)9(17)6-1-3-7(4-2-6)15(19)20/h1-4,8-10,16-17H,5H2,(H,14,18) CH$LINK: CAS 56-75-7 CH$LINK: INCHIKEY WIIZWVCIJKGZOK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000036; Organic compounds; Benzenoids; Benzene and substituted derivatives; Nitrobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012403.txt b/BAFG/MSBNK-BAFG-CSL23111012403.txt index efdcb9f414c..50fadc18426 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012403.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012403.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=CC=C1C(C(CO)NC(=O)C(Cl)Cl)O)[N+](=O)[O-] CH$IUPAC: InChI=1S/C11H12Cl2N2O5/c12-10(13)11(18)14-8(5-16)9(17)6-1-3-7(4-2-6)15(19)20/h1-4,8-10,16-17H,5H2,(H,14,18) CH$LINK: CAS 56-75-7 CH$LINK: INCHIKEY WIIZWVCIJKGZOK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000036; Organic compounds; Benzenoids; Benzene and substituted derivatives; Nitrobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012404.txt b/BAFG/MSBNK-BAFG-CSL23111012404.txt index eeaff49f052..2e001f51613 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012404.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012404.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=CC=C1C(C(CO)NC(=O)C(Cl)Cl)O)[N+](=O)[O-] CH$IUPAC: InChI=1S/C11H12Cl2N2O5/c12-10(13)11(18)14-8(5-16)9(17)6-1-3-7(4-2-6)15(19)20/h1-4,8-10,16-17H,5H2,(H,14,18) CH$LINK: CAS 56-75-7 CH$LINK: INCHIKEY WIIZWVCIJKGZOK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000036; Organic compounds; Benzenoids; Benzene and substituted derivatives; Nitrobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012405.txt b/BAFG/MSBNK-BAFG-CSL23111012405.txt index 825fb398b15..9f418602ed5 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012405.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012405.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=CC=C1C(C(CO)NC(=O)C(Cl)Cl)O)[N+](=O)[O-] CH$IUPAC: InChI=1S/C11H12Cl2N2O5/c12-10(13)11(18)14-8(5-16)9(17)6-1-3-7(4-2-6)15(19)20/h1-4,8-10,16-17H,5H2,(H,14,18) CH$LINK: CAS 56-75-7 CH$LINK: INCHIKEY WIIZWVCIJKGZOK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000036; Organic compounds; Benzenoids; Benzene and substituted derivatives; Nitrobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012406.txt b/BAFG/MSBNK-BAFG-CSL23111012406.txt index dfe33ebebd5..ef014c730d1 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012406.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012406.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=CC=C1C(C(CO)NC(=O)C(Cl)Cl)O)[N+](=O)[O-] CH$IUPAC: InChI=1S/C11H12Cl2N2O5/c12-10(13)11(18)14-8(5-16)9(17)6-1-3-7(4-2-6)15(19)20/h1-4,8-10,16-17H,5H2,(H,14,18) CH$LINK: CAS 56-75-7 CH$LINK: INCHIKEY WIIZWVCIJKGZOK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000036; Organic compounds; Benzenoids; Benzene and substituted derivatives; Nitrobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012407.txt b/BAFG/MSBNK-BAFG-CSL23111012407.txt index ef7e363f92c..58d91e8df51 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012407.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012407.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=CC=C1C(C(CO)NC(=O)C(Cl)Cl)O)[N+](=O)[O-] CH$IUPAC: InChI=1S/C11H12Cl2N2O5/c12-10(13)11(18)14-8(5-16)9(17)6-1-3-7(4-2-6)15(19)20/h1-4,8-10,16-17H,5H2,(H,14,18) CH$LINK: CAS 56-75-7 CH$LINK: INCHIKEY WIIZWVCIJKGZOK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000036; Organic compounds; Benzenoids; Benzene and substituted derivatives; Nitrobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012408.txt b/BAFG/MSBNK-BAFG-CSL23111012408.txt index 6a82194e53b..2448b5714a8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012408.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012408.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=CC=C1C(C(CO)NC(=O)C(Cl)Cl)O)[N+](=O)[O-] CH$IUPAC: InChI=1S/C11H12Cl2N2O5/c12-10(13)11(18)14-8(5-16)9(17)6-1-3-7(4-2-6)15(19)20/h1-4,8-10,16-17H,5H2,(H,14,18) CH$LINK: CAS 56-75-7 CH$LINK: INCHIKEY WIIZWVCIJKGZOK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000036; Organic compounds; Benzenoids; Benzene and substituted derivatives; Nitrobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012409.txt b/BAFG/MSBNK-BAFG-CSL23111012409.txt index 617eccd7b9f..3a4dbe08f7d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012409.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012409.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=CC=C1C(C(CO)NC(=O)C(Cl)Cl)O)[N+](=O)[O-] CH$IUPAC: InChI=1S/C11H12Cl2N2O5/c12-10(13)11(18)14-8(5-16)9(17)6-1-3-7(4-2-6)15(19)20/h1-4,8-10,16-17H,5H2,(H,14,18) CH$LINK: CAS 56-75-7 CH$LINK: INCHIKEY WIIZWVCIJKGZOK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000036; Organic compounds; Benzenoids; Benzene and substituted derivatives; Nitrobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012410.txt b/BAFG/MSBNK-BAFG-CSL23111012410.txt index c1f923a96b0..ada93d6f87c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012410.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012410.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=CC=C1C(C(CO)NC(=O)C(Cl)Cl)O)[N+](=O)[O-] CH$IUPAC: InChI=1S/C11H12Cl2N2O5/c12-10(13)11(18)14-8(5-16)9(17)6-1-3-7(4-2-6)15(19)20/h1-4,8-10,16-17H,5H2,(H,14,18) CH$LINK: CAS 56-75-7 CH$LINK: INCHIKEY WIIZWVCIJKGZOK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000036; Organic compounds; Benzenoids; Benzene and substituted derivatives; Nitrobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012411.txt b/BAFG/MSBNK-BAFG-CSL23111012411.txt index 9147315a221..b27fcd0e810 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012411.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012411.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=CC=C1C(C(CO)NC(=O)C(Cl)Cl)O)[N+](=O)[O-] CH$IUPAC: InChI=1S/C11H12Cl2N2O5/c12-10(13)11(18)14-8(5-16)9(17)6-1-3-7(4-2-6)15(19)20/h1-4,8-10,16-17H,5H2,(H,14,18) CH$LINK: CAS 56-75-7 CH$LINK: INCHIKEY WIIZWVCIJKGZOK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000036; Organic compounds; Benzenoids; Benzene and substituted derivatives; Nitrobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012412.txt b/BAFG/MSBNK-BAFG-CSL23111012412.txt index 31a01844e25..305ab4bcfa1 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012412.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012412.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=CC=C1C(C(CO)NC(=O)C(Cl)Cl)O)[N+](=O)[O-] CH$IUPAC: InChI=1S/C11H12Cl2N2O5/c12-10(13)11(18)14-8(5-16)9(17)6-1-3-7(4-2-6)15(19)20/h1-4,8-10,16-17H,5H2,(H,14,18) CH$LINK: CAS 56-75-7 CH$LINK: INCHIKEY WIIZWVCIJKGZOK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000036; Organic compounds; Benzenoids; Benzene and substituted derivatives; Nitrobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012413.txt b/BAFG/MSBNK-BAFG-CSL23111012413.txt index 6dbd9dd3c3b..3a7d98e1031 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012413.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012413.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=CC=C1C(C(CO)NC(=O)C(Cl)Cl)O)[N+](=O)[O-] CH$IUPAC: InChI=1S/C11H12Cl2N2O5/c12-10(13)11(18)14-8(5-16)9(17)6-1-3-7(4-2-6)15(19)20/h1-4,8-10,16-17H,5H2,(H,14,18) CH$LINK: CAS 56-75-7 CH$LINK: INCHIKEY WIIZWVCIJKGZOK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000036; Organic compounds; Benzenoids; Benzene and substituted derivatives; Nitrobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012414.txt b/BAFG/MSBNK-BAFG-CSL23111012414.txt index c6cf1eb0f1b..8ab1d49e5c7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012414.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012414.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=CC=C1C(C(CO)NC(=O)C(Cl)Cl)O)[N+](=O)[O-] CH$IUPAC: InChI=1S/C11H12Cl2N2O5/c12-10(13)11(18)14-8(5-16)9(17)6-1-3-7(4-2-6)15(19)20/h1-4,8-10,16-17H,5H2,(H,14,18) CH$LINK: CAS 56-75-7 CH$LINK: INCHIKEY WIIZWVCIJKGZOK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000036; Organic compounds; Benzenoids; Benzene and substituted derivatives; Nitrobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012415.txt b/BAFG/MSBNK-BAFG-CSL23111012415.txt index 78a65075a5a..9f3d23afb48 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012415.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012415.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=CC=C1C(C(CO)NC(=O)C(Cl)Cl)O)[N+](=O)[O-] CH$IUPAC: InChI=1S/C11H12Cl2N2O5/c12-10(13)11(18)14-8(5-16)9(17)6-1-3-7(4-2-6)15(19)20/h1-4,8-10,16-17H,5H2,(H,14,18) CH$LINK: CAS 56-75-7 CH$LINK: INCHIKEY WIIZWVCIJKGZOK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000036; Organic compounds; Benzenoids; Benzene and substituted derivatives; Nitrobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012416.txt b/BAFG/MSBNK-BAFG-CSL23111012416.txt index 598360e5c61..c0fdaf6d66b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012416.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012416.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=CC=C1C(C(CO)NC(=O)C(Cl)Cl)O)[N+](=O)[O-] CH$IUPAC: InChI=1S/C11H12Cl2N2O5/c12-10(13)11(18)14-8(5-16)9(17)6-1-3-7(4-2-6)15(19)20/h1-4,8-10,16-17H,5H2,(H,14,18) CH$LINK: CAS 56-75-7 CH$LINK: INCHIKEY WIIZWVCIJKGZOK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000036; Organic compounds; Benzenoids; Benzene and substituted derivatives; Nitrobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012417.txt b/BAFG/MSBNK-BAFG-CSL23111012417.txt index 795ca4eb57c..ed66284bf5c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012417.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012417.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=CC=C1C(C(CO)NC(=O)C(Cl)Cl)O)[N+](=O)[O-] CH$IUPAC: InChI=1S/C11H12Cl2N2O5/c12-10(13)11(18)14-8(5-16)9(17)6-1-3-7(4-2-6)15(19)20/h1-4,8-10,16-17H,5H2,(H,14,18) CH$LINK: CAS 56-75-7 CH$LINK: INCHIKEY WIIZWVCIJKGZOK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000036; Organic compounds; Benzenoids; Benzene and substituted derivatives; Nitrobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012418.txt b/BAFG/MSBNK-BAFG-CSL23111012418.txt index 32857a681ef..b255f583d8d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012418.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012418.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(ON=C1C)NS(=O)(=O)C2=CC=C(C=C2)N CH$IUPAC: InChI=1S/C11H13N3O3S/c1-7-8(2)13-17-11(7)14-18(15,16)10-5-3-9(12)4-6-10/h3-6,14H,12H2,1-2H3 CH$LINK: CAS 127-69-5 CH$LINK: INCHIKEY NHUHCSRWZMLRLA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012419.txt b/BAFG/MSBNK-BAFG-CSL23111012419.txt index 8217b2d006e..f6d2ab4b5c3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012419.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012419.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(ON=C1C)NS(=O)(=O)C2=CC=C(C=C2)N CH$IUPAC: InChI=1S/C11H13N3O3S/c1-7-8(2)13-17-11(7)14-18(15,16)10-5-3-9(12)4-6-10/h3-6,14H,12H2,1-2H3 CH$LINK: CAS 127-69-5 CH$LINK: INCHIKEY NHUHCSRWZMLRLA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012420.txt b/BAFG/MSBNK-BAFG-CSL23111012420.txt index ca14cf6d5ba..6e916224134 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012420.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012420.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(ON=C1C)NS(=O)(=O)C2=CC=C(C=C2)N CH$IUPAC: InChI=1S/C11H13N3O3S/c1-7-8(2)13-17-11(7)14-18(15,16)10-5-3-9(12)4-6-10/h3-6,14H,12H2,1-2H3 CH$LINK: CAS 127-69-5 CH$LINK: INCHIKEY NHUHCSRWZMLRLA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012421.txt b/BAFG/MSBNK-BAFG-CSL23111012421.txt index 9ac28d09093..ecb08aaffbf 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012421.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012421.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(ON=C1C)NS(=O)(=O)C2=CC=C(C=C2)N CH$IUPAC: InChI=1S/C11H13N3O3S/c1-7-8(2)13-17-11(7)14-18(15,16)10-5-3-9(12)4-6-10/h3-6,14H,12H2,1-2H3 CH$LINK: CAS 127-69-5 CH$LINK: INCHIKEY NHUHCSRWZMLRLA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012422.txt b/BAFG/MSBNK-BAFG-CSL23111012422.txt index dedf5446e14..568b786fa2b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012422.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012422.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(ON=C1C)NS(=O)(=O)C2=CC=C(C=C2)N CH$IUPAC: InChI=1S/C11H13N3O3S/c1-7-8(2)13-17-11(7)14-18(15,16)10-5-3-9(12)4-6-10/h3-6,14H,12H2,1-2H3 CH$LINK: CAS 127-69-5 CH$LINK: INCHIKEY NHUHCSRWZMLRLA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012423.txt b/BAFG/MSBNK-BAFG-CSL23111012423.txt index ae8dff8a60d..cd04c864597 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012423.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012423.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(ON=C1C)NS(=O)(=O)C2=CC=C(C=C2)N CH$IUPAC: InChI=1S/C11H13N3O3S/c1-7-8(2)13-17-11(7)14-18(15,16)10-5-3-9(12)4-6-10/h3-6,14H,12H2,1-2H3 CH$LINK: CAS 127-69-5 CH$LINK: INCHIKEY NHUHCSRWZMLRLA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012424.txt b/BAFG/MSBNK-BAFG-CSL23111012424.txt index e58ace0b413..c22339bbccd 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012424.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012424.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(ON=C1C)NS(=O)(=O)C2=CC=C(C=C2)N CH$IUPAC: InChI=1S/C11H13N3O3S/c1-7-8(2)13-17-11(7)14-18(15,16)10-5-3-9(12)4-6-10/h3-6,14H,12H2,1-2H3 CH$LINK: CAS 127-69-5 CH$LINK: INCHIKEY NHUHCSRWZMLRLA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012425.txt b/BAFG/MSBNK-BAFG-CSL23111012425.txt index 1bf47a7d74d..5b995776ce6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012425.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012425.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(ON=C1C)NS(=O)(=O)C2=CC=C(C=C2)N CH$IUPAC: InChI=1S/C11H13N3O3S/c1-7-8(2)13-17-11(7)14-18(15,16)10-5-3-9(12)4-6-10/h3-6,14H,12H2,1-2H3 CH$LINK: CAS 127-69-5 CH$LINK: INCHIKEY NHUHCSRWZMLRLA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012426.txt b/BAFG/MSBNK-BAFG-CSL23111012426.txt index 00aca7c15c8..91ad2a7ac08 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012426.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012426.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(ON=C1C)NS(=O)(=O)C2=CC=C(C=C2)N CH$IUPAC: InChI=1S/C11H13N3O3S/c1-7-8(2)13-17-11(7)14-18(15,16)10-5-3-9(12)4-6-10/h3-6,14H,12H2,1-2H3 CH$LINK: CAS 127-69-5 CH$LINK: INCHIKEY NHUHCSRWZMLRLA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012427.txt b/BAFG/MSBNK-BAFG-CSL23111012427.txt index 306774ed2f8..f961d5230a1 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012427.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012427.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(ON=C1C)NS(=O)(=O)C2=CC=C(C=C2)N CH$IUPAC: InChI=1S/C11H13N3O3S/c1-7-8(2)13-17-11(7)14-18(15,16)10-5-3-9(12)4-6-10/h3-6,14H,12H2,1-2H3 CH$LINK: CAS 127-69-5 CH$LINK: INCHIKEY NHUHCSRWZMLRLA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012428.txt b/BAFG/MSBNK-BAFG-CSL23111012428.txt index 95e310e78df..1b10772529a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012428.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012428.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(ON=C1C)NS(=O)(=O)C2=CC=C(C=C2)N CH$IUPAC: InChI=1S/C11H13N3O3S/c1-7-8(2)13-17-11(7)14-18(15,16)10-5-3-9(12)4-6-10/h3-6,14H,12H2,1-2H3 CH$LINK: CAS 127-69-5 CH$LINK: INCHIKEY NHUHCSRWZMLRLA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012429.txt b/BAFG/MSBNK-BAFG-CSL23111012429.txt index ef058d4e83c..eb9eaa3946e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012429.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012429.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(ON=C1C)NS(=O)(=O)C2=CC=C(C=C2)N CH$IUPAC: InChI=1S/C11H13N3O3S/c1-7-8(2)13-17-11(7)14-18(15,16)10-5-3-9(12)4-6-10/h3-6,14H,12H2,1-2H3 CH$LINK: CAS 127-69-5 CH$LINK: INCHIKEY NHUHCSRWZMLRLA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012430.txt b/BAFG/MSBNK-BAFG-CSL23111012430.txt index 317a57459e9..c58062b0b69 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012430.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012430.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(ON=C1C)NS(=O)(=O)C2=CC=C(C=C2)N CH$IUPAC: InChI=1S/C11H13N3O3S/c1-7-8(2)13-17-11(7)14-18(15,16)10-5-3-9(12)4-6-10/h3-6,14H,12H2,1-2H3 CH$LINK: CAS 127-69-5 CH$LINK: INCHIKEY NHUHCSRWZMLRLA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012431.txt b/BAFG/MSBNK-BAFG-CSL23111012431.txt index c4aac01ee08..ef5b84f5e5c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012431.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012431.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(ON=C1C)NS(=O)(=O)C2=CC=C(C=C2)N CH$IUPAC: InChI=1S/C11H13N3O3S/c1-7-8(2)13-17-11(7)14-18(15,16)10-5-3-9(12)4-6-10/h3-6,14H,12H2,1-2H3 CH$LINK: CAS 127-69-5 CH$LINK: INCHIKEY NHUHCSRWZMLRLA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012432.txt b/BAFG/MSBNK-BAFG-CSL23111012432.txt index cd3b2164a9c..beb63748997 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012432.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012432.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(ON=C1C)NS(=O)(=O)C2=CC=C(C=C2)N CH$IUPAC: InChI=1S/C11H13N3O3S/c1-7-8(2)13-17-11(7)14-18(15,16)10-5-3-9(12)4-6-10/h3-6,14H,12H2,1-2H3 CH$LINK: CAS 127-69-5 CH$LINK: INCHIKEY NHUHCSRWZMLRLA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012433.txt b/BAFG/MSBNK-BAFG-CSL23111012433.txt index c02fba4fe78..3f1209955f4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012433.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012433.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(ON=C1C)NS(=O)(=O)C2=CC=C(C=C2)N CH$IUPAC: InChI=1S/C11H13N3O3S/c1-7-8(2)13-17-11(7)14-18(15,16)10-5-3-9(12)4-6-10/h3-6,14H,12H2,1-2H3 CH$LINK: CAS 127-69-5 CH$LINK: INCHIKEY NHUHCSRWZMLRLA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012434.txt b/BAFG/MSBNK-BAFG-CSL23111012434.txt index 50a2bd9d96c..48fad905edf 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012434.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012434.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C(=O)O)OC1=CC=C(C=C1)Cl CH$IUPAC: InChI=1S/C10H11ClO3/c1-10(2,9(12)13)14-8-5-3-7(11)4-6-8/h3-6H,1-2H3,(H,12,13) CH$LINK: CAS 882-09-7 CH$LINK: INCHIKEY TXCGAZHTZHNUAI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000417; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenoxyacetic acid derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012435.txt b/BAFG/MSBNK-BAFG-CSL23111012435.txt index 62f3f2e0e2b..49d203ac977 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012435.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012435.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C(=O)O)OC1=CC=C(C=C1)Cl CH$IUPAC: InChI=1S/C10H11ClO3/c1-10(2,9(12)13)14-8-5-3-7(11)4-6-8/h3-6H,1-2H3,(H,12,13) CH$LINK: CAS 882-09-7 CH$LINK: INCHIKEY TXCGAZHTZHNUAI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000417; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenoxyacetic acid derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012436.txt b/BAFG/MSBNK-BAFG-CSL23111012436.txt index 7a58eb2a6ab..fb37452364b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012436.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012436.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C(=O)O)OC1=CC=C(C=C1)Cl CH$IUPAC: InChI=1S/C10H11ClO3/c1-10(2,9(12)13)14-8-5-3-7(11)4-6-8/h3-6H,1-2H3,(H,12,13) CH$LINK: CAS 882-09-7 CH$LINK: INCHIKEY TXCGAZHTZHNUAI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000417; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenoxyacetic acid derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012437.txt b/BAFG/MSBNK-BAFG-CSL23111012437.txt index 10a8a5764ca..bd5d994d37f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012437.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012437.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C(=O)O)OC1=CC=C(C=C1)Cl CH$IUPAC: InChI=1S/C10H11ClO3/c1-10(2,9(12)13)14-8-5-3-7(11)4-6-8/h3-6H,1-2H3,(H,12,13) CH$LINK: CAS 882-09-7 CH$LINK: INCHIKEY TXCGAZHTZHNUAI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000417; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenoxyacetic acid derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012438.txt b/BAFG/MSBNK-BAFG-CSL23111012438.txt index 3e0713dd2b8..eba353d7dec 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012438.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012438.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C(=O)O)OC1=CC=C(C=C1)Cl CH$IUPAC: InChI=1S/C10H11ClO3/c1-10(2,9(12)13)14-8-5-3-7(11)4-6-8/h3-6H,1-2H3,(H,12,13) CH$LINK: CAS 882-09-7 CH$LINK: INCHIKEY TXCGAZHTZHNUAI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000417; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenoxyacetic acid derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012439.txt b/BAFG/MSBNK-BAFG-CSL23111012439.txt index b1aecac92bd..cea558142f1 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012439.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012439.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C(=O)O)OC1=CC=C(C=C1)Cl CH$IUPAC: InChI=1S/C10H11ClO3/c1-10(2,9(12)13)14-8-5-3-7(11)4-6-8/h3-6H,1-2H3,(H,12,13) CH$LINK: CAS 882-09-7 CH$LINK: INCHIKEY TXCGAZHTZHNUAI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000417; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenoxyacetic acid derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012440.txt b/BAFG/MSBNK-BAFG-CSL23111012440.txt index 657a30dce35..c12f253067c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012440.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012440.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C(=O)O)OC1=CC=C(C=C1)Cl CH$IUPAC: InChI=1S/C10H11ClO3/c1-10(2,9(12)13)14-8-5-3-7(11)4-6-8/h3-6H,1-2H3,(H,12,13) CH$LINK: CAS 882-09-7 CH$LINK: INCHIKEY TXCGAZHTZHNUAI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000417; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenoxyacetic acid derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012441.txt b/BAFG/MSBNK-BAFG-CSL23111012441.txt index 224d1a33117..9eaafe37fcd 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012441.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012441.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C(=O)O)OC1=CC=C(C=C1)Cl CH$IUPAC: InChI=1S/C10H11ClO3/c1-10(2,9(12)13)14-8-5-3-7(11)4-6-8/h3-6H,1-2H3,(H,12,13) CH$LINK: CAS 882-09-7 CH$LINK: INCHIKEY TXCGAZHTZHNUAI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000417; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenoxyacetic acid derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012442.txt b/BAFG/MSBNK-BAFG-CSL23111012442.txt index 5b5764b4d47..fe846efe1ce 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012442.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012442.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C(=O)O)OC1=CC=C(C=C1)Cl CH$IUPAC: InChI=1S/C10H11ClO3/c1-10(2,9(12)13)14-8-5-3-7(11)4-6-8/h3-6H,1-2H3,(H,12,13) CH$LINK: CAS 882-09-7 CH$LINK: INCHIKEY TXCGAZHTZHNUAI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000417; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenoxyacetic acid derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012443.txt b/BAFG/MSBNK-BAFG-CSL23111012443.txt index 9e605cef66f..fed174ecd66 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012443.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012443.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C(=O)O)OC1=CC=C(C=C1)Cl CH$IUPAC: InChI=1S/C10H11ClO3/c1-10(2,9(12)13)14-8-5-3-7(11)4-6-8/h3-6H,1-2H3,(H,12,13) CH$LINK: CAS 882-09-7 CH$LINK: INCHIKEY TXCGAZHTZHNUAI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000417; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenoxyacetic acid derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012444.txt b/BAFG/MSBNK-BAFG-CSL23111012444.txt index 9f8b5d1942e..a92917b3a2e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012444.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012444.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C(=O)O)OC1=CC=C(C=C1)Cl CH$IUPAC: InChI=1S/C10H11ClO3/c1-10(2,9(12)13)14-8-5-3-7(11)4-6-8/h3-6H,1-2H3,(H,12,13) CH$LINK: CAS 882-09-7 CH$LINK: INCHIKEY TXCGAZHTZHNUAI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000417; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenoxyacetic acid derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012445.txt b/BAFG/MSBNK-BAFG-CSL23111012445.txt index ee64df5d5bc..eed238e6c17 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012445.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012445.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C(=O)O)OC1=CC=C(C=C1)Cl CH$IUPAC: InChI=1S/C10H11ClO3/c1-10(2,9(12)13)14-8-5-3-7(11)4-6-8/h3-6H,1-2H3,(H,12,13) CH$LINK: CAS 882-09-7 CH$LINK: INCHIKEY TXCGAZHTZHNUAI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000417; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenoxyacetic acid derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012446.txt b/BAFG/MSBNK-BAFG-CSL23111012446.txt index 3159614b63d..ed813492ee2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012446.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012446.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C(=O)O)OC1=CC=C(C=C1)Cl CH$IUPAC: InChI=1S/C10H11ClO3/c1-10(2,9(12)13)14-8-5-3-7(11)4-6-8/h3-6H,1-2H3,(H,12,13) CH$LINK: CAS 882-09-7 CH$LINK: INCHIKEY TXCGAZHTZHNUAI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000417; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenoxyacetic acid derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012447.txt b/BAFG/MSBNK-BAFG-CSL23111012447.txt index 6a01706d7a4..3aeb9f1c2c3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012447.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012447.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C(=O)O)OC1=CC=C(C=C1)Cl CH$IUPAC: InChI=1S/C10H11ClO3/c1-10(2,9(12)13)14-8-5-3-7(11)4-6-8/h3-6H,1-2H3,(H,12,13) CH$LINK: CAS 882-09-7 CH$LINK: INCHIKEY TXCGAZHTZHNUAI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000417; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenoxyacetic acid derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012448.txt b/BAFG/MSBNK-BAFG-CSL23111012448.txt index 5c82359b1d0..f7cca103166 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012448.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012448.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C(=O)O)OC1=CC=C(C=C1)Cl CH$IUPAC: InChI=1S/C10H11ClO3/c1-10(2,9(12)13)14-8-5-3-7(11)4-6-8/h3-6H,1-2H3,(H,12,13) CH$LINK: CAS 882-09-7 CH$LINK: INCHIKEY TXCGAZHTZHNUAI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000417; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenoxyacetic acid derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012449.txt b/BAFG/MSBNK-BAFG-CSL23111012449.txt index 70aa8719afb..cd0843a2016 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012449.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012449.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C(=O)O)OC1=CC=C(C=C1)Cl CH$IUPAC: InChI=1S/C10H11ClO3/c1-10(2,9(12)13)14-8-5-3-7(11)4-6-8/h3-6H,1-2H3,(H,12,13) CH$LINK: CAS 882-09-7 CH$LINK: INCHIKEY TXCGAZHTZHNUAI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000417; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenoxyacetic acid derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012450.txt b/BAFG/MSBNK-BAFG-CSL23111012450.txt index b3c8d96e5a1..4b20c483ea1 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012450.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012450.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC1CC(N(C1)C)C(=O)NC(C2C(C(C(C(O2)SC)O)O)O)C(C)O CH$IUPAC: InChI=1S/C18H34N2O6S/c1-5-6-10-7-11(20(3)8-10)17(25)19-12(9(2)21)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,21-24H,5-8H2,1-4H3,(H,19,25) CH$LINK: CAS 154-21-2 CH$LINK: INCHIKEY OJMMVQQUTAEWLP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012451.txt b/BAFG/MSBNK-BAFG-CSL23111012451.txt index 96155be040b..321c16e26fb 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012451.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012451.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC1CC(N(C1)C)C(=O)NC(C2C(C(C(C(O2)SC)O)O)O)C(C)O CH$IUPAC: InChI=1S/C18H34N2O6S/c1-5-6-10-7-11(20(3)8-10)17(25)19-12(9(2)21)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,21-24H,5-8H2,1-4H3,(H,19,25) CH$LINK: CAS 154-21-2 CH$LINK: INCHIKEY OJMMVQQUTAEWLP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012452.txt b/BAFG/MSBNK-BAFG-CSL23111012452.txt index 66d547f1498..967e8211bd1 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012452.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012452.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC1CC(N(C1)C)C(=O)NC(C2C(C(C(C(O2)SC)O)O)O)C(C)O CH$IUPAC: InChI=1S/C18H34N2O6S/c1-5-6-10-7-11(20(3)8-10)17(25)19-12(9(2)21)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,21-24H,5-8H2,1-4H3,(H,19,25) CH$LINK: CAS 154-21-2 CH$LINK: INCHIKEY OJMMVQQUTAEWLP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012453.txt b/BAFG/MSBNK-BAFG-CSL23111012453.txt index 3148f4cb283..563c9846c92 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012453.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012453.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC1CC(N(C1)C)C(=O)NC(C2C(C(C(C(O2)SC)O)O)O)C(C)O CH$IUPAC: InChI=1S/C18H34N2O6S/c1-5-6-10-7-11(20(3)8-10)17(25)19-12(9(2)21)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,21-24H,5-8H2,1-4H3,(H,19,25) CH$LINK: CAS 154-21-2 CH$LINK: INCHIKEY OJMMVQQUTAEWLP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012454.txt b/BAFG/MSBNK-BAFG-CSL23111012454.txt index ebd075f4b96..3788a819ff6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012454.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012454.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC1CC(N(C1)C)C(=O)NC(C2C(C(C(C(O2)SC)O)O)O)C(C)O CH$IUPAC: InChI=1S/C18H34N2O6S/c1-5-6-10-7-11(20(3)8-10)17(25)19-12(9(2)21)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,21-24H,5-8H2,1-4H3,(H,19,25) CH$LINK: CAS 154-21-2 CH$LINK: INCHIKEY OJMMVQQUTAEWLP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012455.txt b/BAFG/MSBNK-BAFG-CSL23111012455.txt index b6066a1c344..6135de567ea 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012455.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012455.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC1CC(N(C1)C)C(=O)NC(C2C(C(C(C(O2)SC)O)O)O)C(C)O CH$IUPAC: InChI=1S/C18H34N2O6S/c1-5-6-10-7-11(20(3)8-10)17(25)19-12(9(2)21)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,21-24H,5-8H2,1-4H3,(H,19,25) CH$LINK: CAS 154-21-2 CH$LINK: INCHIKEY OJMMVQQUTAEWLP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012456.txt b/BAFG/MSBNK-BAFG-CSL23111012456.txt index 2bea837f2e3..964340c66b8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012456.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012456.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC1CC(N(C1)C)C(=O)NC(C2C(C(C(C(O2)SC)O)O)O)C(C)O CH$IUPAC: InChI=1S/C18H34N2O6S/c1-5-6-10-7-11(20(3)8-10)17(25)19-12(9(2)21)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,21-24H,5-8H2,1-4H3,(H,19,25) CH$LINK: CAS 154-21-2 CH$LINK: INCHIKEY OJMMVQQUTAEWLP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012457.txt b/BAFG/MSBNK-BAFG-CSL23111012457.txt index ccdeccb7875..f57a63c3c91 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012457.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012457.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC1CC(N(C1)C)C(=O)NC(C2C(C(C(C(O2)SC)O)O)O)C(C)O CH$IUPAC: InChI=1S/C18H34N2O6S/c1-5-6-10-7-11(20(3)8-10)17(25)19-12(9(2)21)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,21-24H,5-8H2,1-4H3,(H,19,25) CH$LINK: CAS 154-21-2 CH$LINK: INCHIKEY OJMMVQQUTAEWLP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012458.txt b/BAFG/MSBNK-BAFG-CSL23111012458.txt index 4c0d18f0a25..31f66536845 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012458.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012458.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC1CC(N(C1)C)C(=O)NC(C2C(C(C(C(O2)SC)O)O)O)C(C)O CH$IUPAC: InChI=1S/C18H34N2O6S/c1-5-6-10-7-11(20(3)8-10)17(25)19-12(9(2)21)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,21-24H,5-8H2,1-4H3,(H,19,25) CH$LINK: CAS 154-21-2 CH$LINK: INCHIKEY OJMMVQQUTAEWLP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012459.txt b/BAFG/MSBNK-BAFG-CSL23111012459.txt index 1ec84689d68..97aaeab0ceb 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012459.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012459.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC1CC(N(C1)C)C(=O)NC(C2C(C(C(C(O2)SC)O)O)O)C(C)O CH$IUPAC: InChI=1S/C18H34N2O6S/c1-5-6-10-7-11(20(3)8-10)17(25)19-12(9(2)21)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,21-24H,5-8H2,1-4H3,(H,19,25) CH$LINK: CAS 154-21-2 CH$LINK: INCHIKEY OJMMVQQUTAEWLP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012460.txt b/BAFG/MSBNK-BAFG-CSL23111012460.txt index 238c6569709..b9c89dfa8cc 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012460.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012460.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC1CC(N(C1)C)C(=O)NC(C2C(C(C(C(O2)SC)O)O)O)C(C)O CH$IUPAC: InChI=1S/C18H34N2O6S/c1-5-6-10-7-11(20(3)8-10)17(25)19-12(9(2)21)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,21-24H,5-8H2,1-4H3,(H,19,25) CH$LINK: CAS 154-21-2 CH$LINK: INCHIKEY OJMMVQQUTAEWLP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012461.txt b/BAFG/MSBNK-BAFG-CSL23111012461.txt index 44ff7f35883..761b47a5a39 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012461.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012461.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC1CC(N(C1)C)C(=O)NC(C2C(C(C(C(O2)SC)O)O)O)C(C)O CH$IUPAC: InChI=1S/C18H34N2O6S/c1-5-6-10-7-11(20(3)8-10)17(25)19-12(9(2)21)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,21-24H,5-8H2,1-4H3,(H,19,25) CH$LINK: CAS 154-21-2 CH$LINK: INCHIKEY OJMMVQQUTAEWLP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012462.txt b/BAFG/MSBNK-BAFG-CSL23111012462.txt index 2aa4bb744e7..4313be6e7cf 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012462.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012462.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC1CC(N(C1)C)C(=O)NC(C2C(C(C(C(O2)SC)O)O)O)C(C)O CH$IUPAC: InChI=1S/C18H34N2O6S/c1-5-6-10-7-11(20(3)8-10)17(25)19-12(9(2)21)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,21-24H,5-8H2,1-4H3,(H,19,25) CH$LINK: CAS 154-21-2 CH$LINK: INCHIKEY OJMMVQQUTAEWLP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012463.txt b/BAFG/MSBNK-BAFG-CSL23111012463.txt index bdbc4f97064..ec0d0b6ca8a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012463.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012463.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC1CC(N(C1)C)C(=O)NC(C2C(C(C(C(O2)SC)O)O)O)C(C)O CH$IUPAC: InChI=1S/C18H34N2O6S/c1-5-6-10-7-11(20(3)8-10)17(25)19-12(9(2)21)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,21-24H,5-8H2,1-4H3,(H,19,25) CH$LINK: CAS 154-21-2 CH$LINK: INCHIKEY OJMMVQQUTAEWLP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012464.txt b/BAFG/MSBNK-BAFG-CSL23111012464.txt index f83c1586474..52f8777d906 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012464.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012464.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC1CC(N(C1)C)C(=O)NC(C2C(C(C(C(O2)SC)O)O)O)C(C)O CH$IUPAC: InChI=1S/C18H34N2O6S/c1-5-6-10-7-11(20(3)8-10)17(25)19-12(9(2)21)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,21-24H,5-8H2,1-4H3,(H,19,25) CH$LINK: CAS 154-21-2 CH$LINK: INCHIKEY OJMMVQQUTAEWLP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012465.txt b/BAFG/MSBNK-BAFG-CSL23111012465.txt index 0c98636c90b..5c1ca279a47 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012465.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012465.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC1CC(N(C1)C)C(=O)NC(C2C(C(C(C(O2)SC)O)O)O)C(C)O CH$IUPAC: InChI=1S/C18H34N2O6S/c1-5-6-10-7-11(20(3)8-10)17(25)19-12(9(2)21)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,21-24H,5-8H2,1-4H3,(H,19,25) CH$LINK: CAS 154-21-2 CH$LINK: INCHIKEY OJMMVQQUTAEWLP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012466.txt b/BAFG/MSBNK-BAFG-CSL23111012466.txt index c7175b7f7e0..4725a3ec828 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012466.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012466.txt @@ -14,6 +14,7 @@ CH$SMILES: C1CC(CNC1)C2=NC3=CC=CC=C3S2 CH$IUPAC: InChI=1S/C12H14N2S/c1-2-6-11-10(5-1)14-12(15-11)9-4-3-7-13-8-9/h1-2,5-6,9,13H,3-4,7-8H2 CH$LINK: CAS 750640-97-2 CH$LINK: INCHIKEY PXPKASSSZWCUJE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012467.txt b/BAFG/MSBNK-BAFG-CSL23111012467.txt index f64039327ba..6555cf84922 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012467.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012467.txt @@ -14,6 +14,7 @@ CH$SMILES: C1CC(CNC1)C2=NC3=CC=CC=C3S2 CH$IUPAC: InChI=1S/C12H14N2S/c1-2-6-11-10(5-1)14-12(15-11)9-4-3-7-13-8-9/h1-2,5-6,9,13H,3-4,7-8H2 CH$LINK: CAS 750640-97-2 CH$LINK: INCHIKEY PXPKASSSZWCUJE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012468.txt b/BAFG/MSBNK-BAFG-CSL23111012468.txt index d74287a7a72..3445c25c435 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012468.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012468.txt @@ -14,6 +14,7 @@ CH$SMILES: C1CC(CNC1)C2=NC3=CC=CC=C3S2 CH$IUPAC: InChI=1S/C12H14N2S/c1-2-6-11-10(5-1)14-12(15-11)9-4-3-7-13-8-9/h1-2,5-6,9,13H,3-4,7-8H2 CH$LINK: CAS 750640-97-2 CH$LINK: INCHIKEY PXPKASSSZWCUJE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012469.txt b/BAFG/MSBNK-BAFG-CSL23111012469.txt index 5635f5a39de..03929ae2ff7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012469.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012469.txt @@ -14,6 +14,7 @@ CH$SMILES: C1CC(CNC1)C2=NC3=CC=CC=C3S2 CH$IUPAC: InChI=1S/C12H14N2S/c1-2-6-11-10(5-1)14-12(15-11)9-4-3-7-13-8-9/h1-2,5-6,9,13H,3-4,7-8H2 CH$LINK: CAS 750640-97-2 CH$LINK: INCHIKEY PXPKASSSZWCUJE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012470.txt b/BAFG/MSBNK-BAFG-CSL23111012470.txt index 2faf52240a2..552e45bf92c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012470.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012470.txt @@ -14,6 +14,7 @@ CH$SMILES: C1CC(CNC1)C2=NC3=CC=CC=C3S2 CH$IUPAC: InChI=1S/C12H14N2S/c1-2-6-11-10(5-1)14-12(15-11)9-4-3-7-13-8-9/h1-2,5-6,9,13H,3-4,7-8H2 CH$LINK: CAS 750640-97-2 CH$LINK: INCHIKEY PXPKASSSZWCUJE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012471.txt b/BAFG/MSBNK-BAFG-CSL23111012471.txt index 7de3aa07523..032464384e9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012471.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012471.txt @@ -14,6 +14,7 @@ CH$SMILES: C1CC(CNC1)C2=NC3=CC=CC=C3S2 CH$IUPAC: InChI=1S/C12H14N2S/c1-2-6-11-10(5-1)14-12(15-11)9-4-3-7-13-8-9/h1-2,5-6,9,13H,3-4,7-8H2 CH$LINK: CAS 750640-97-2 CH$LINK: INCHIKEY PXPKASSSZWCUJE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012472.txt b/BAFG/MSBNK-BAFG-CSL23111012472.txt index 73ae6b47413..0e8a8ddd296 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012472.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012472.txt @@ -14,6 +14,7 @@ CH$SMILES: C1CC(CNC1)C2=NC3=CC=CC=C3S2 CH$IUPAC: InChI=1S/C12H14N2S/c1-2-6-11-10(5-1)14-12(15-11)9-4-3-7-13-8-9/h1-2,5-6,9,13H,3-4,7-8H2 CH$LINK: CAS 750640-97-2 CH$LINK: INCHIKEY PXPKASSSZWCUJE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012473.txt b/BAFG/MSBNK-BAFG-CSL23111012473.txt index a0d79035457..f84083503ab 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012473.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012473.txt @@ -14,6 +14,7 @@ CH$SMILES: C1CC(CNC1)C2=NC3=CC=CC=C3S2 CH$IUPAC: InChI=1S/C12H14N2S/c1-2-6-11-10(5-1)14-12(15-11)9-4-3-7-13-8-9/h1-2,5-6,9,13H,3-4,7-8H2 CH$LINK: CAS 750640-97-2 CH$LINK: INCHIKEY PXPKASSSZWCUJE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012474.txt b/BAFG/MSBNK-BAFG-CSL23111012474.txt index b28eaa92b6a..e85d7eae412 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012474.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012474.txt @@ -14,6 +14,7 @@ CH$SMILES: C1CC(CNC1)C2=NC3=CC=CC=C3S2 CH$IUPAC: InChI=1S/C12H14N2S/c1-2-6-11-10(5-1)14-12(15-11)9-4-3-7-13-8-9/h1-2,5-6,9,13H,3-4,7-8H2 CH$LINK: CAS 750640-97-2 CH$LINK: INCHIKEY PXPKASSSZWCUJE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012475.txt b/BAFG/MSBNK-BAFG-CSL23111012475.txt index 43a6ce37ab1..bf999308c5b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012475.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012475.txt @@ -14,6 +14,7 @@ CH$SMILES: C1CC(CNC1)C2=NC3=CC=CC=C3S2 CH$IUPAC: InChI=1S/C12H14N2S/c1-2-6-11-10(5-1)14-12(15-11)9-4-3-7-13-8-9/h1-2,5-6,9,13H,3-4,7-8H2 CH$LINK: CAS 750640-97-2 CH$LINK: INCHIKEY PXPKASSSZWCUJE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012476.txt b/BAFG/MSBNK-BAFG-CSL23111012476.txt index 17ef510a97a..1a4ad82ba14 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012476.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012476.txt @@ -14,6 +14,7 @@ CH$SMILES: C1CC(CNC1)C2=NC3=CC=CC=C3S2 CH$IUPAC: InChI=1S/C12H14N2S/c1-2-6-11-10(5-1)14-12(15-11)9-4-3-7-13-8-9/h1-2,5-6,9,13H,3-4,7-8H2 CH$LINK: CAS 750640-97-2 CH$LINK: INCHIKEY PXPKASSSZWCUJE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012477.txt b/BAFG/MSBNK-BAFG-CSL23111012477.txt index 8c32f220503..6670512926f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012477.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012477.txt @@ -14,6 +14,7 @@ CH$SMILES: C1CC(CNC1)C2=NC3=CC=CC=C3S2 CH$IUPAC: InChI=1S/C12H14N2S/c1-2-6-11-10(5-1)14-12(15-11)9-4-3-7-13-8-9/h1-2,5-6,9,13H,3-4,7-8H2 CH$LINK: CAS 750640-97-2 CH$LINK: INCHIKEY PXPKASSSZWCUJE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012478.txt b/BAFG/MSBNK-BAFG-CSL23111012478.txt index 85c31be900a..4cb53b6ab0d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012478.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012478.txt @@ -14,6 +14,7 @@ CH$SMILES: C1CC(CNC1)C2=NC3=CC=CC=C3S2 CH$IUPAC: InChI=1S/C12H14N2S/c1-2-6-11-10(5-1)14-12(15-11)9-4-3-7-13-8-9/h1-2,5-6,9,13H,3-4,7-8H2 CH$LINK: CAS 750640-97-2 CH$LINK: INCHIKEY PXPKASSSZWCUJE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012479.txt b/BAFG/MSBNK-BAFG-CSL23111012479.txt index 58aec875c33..897e8f51a69 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012479.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012479.txt @@ -14,6 +14,7 @@ CH$SMILES: C1CC(CNC1)C2=NC3=CC=CC=C3S2 CH$IUPAC: InChI=1S/C12H14N2S/c1-2-6-11-10(5-1)14-12(15-11)9-4-3-7-13-8-9/h1-2,5-6,9,13H,3-4,7-8H2 CH$LINK: CAS 750640-97-2 CH$LINK: INCHIKEY PXPKASSSZWCUJE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012480.txt b/BAFG/MSBNK-BAFG-CSL23111012480.txt index e4000ab6cf5..c0fa699f80f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012480.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012480.txt @@ -14,6 +14,7 @@ CH$SMILES: C1CC(CNC1)C2=NC3=CC=CC=C3S2 CH$IUPAC: InChI=1S/C12H14N2S/c1-2-6-11-10(5-1)14-12(15-11)9-4-3-7-13-8-9/h1-2,5-6,9,13H,3-4,7-8H2 CH$LINK: CAS 750640-97-2 CH$LINK: INCHIKEY PXPKASSSZWCUJE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012481.txt b/BAFG/MSBNK-BAFG-CSL23111012481.txt index 1b3c6f1b9c1..70ce79310f2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012481.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012481.txt @@ -14,6 +14,7 @@ CH$SMILES: C1CC(CNC1)C2=NC3=CC=CC=C3S2 CH$IUPAC: InChI=1S/C12H14N2S/c1-2-6-11-10(5-1)14-12(15-11)9-4-3-7-13-8-9/h1-2,5-6,9,13H,3-4,7-8H2 CH$LINK: CAS 750640-97-2 CH$LINK: INCHIKEY PXPKASSSZWCUJE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012482.txt b/BAFG/MSBNK-BAFG-CSL23111012482.txt index 3543975bd10..f10ec0212e7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012482.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012482.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)C(=O)C1=CC(=CC=C1)C(=O)O CH$IUPAC: InChI=1S/C12H15NO3/c1-3-13(4-2)11(14)9-6-5-7-10(8-9)12(15)16/h5-8H,3-4H2,1-2H3,(H,15,16) CH$LINK: CAS 72236-23-8 CH$LINK: INCHIKEY PXXLQQDIFVPNMP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012483.txt b/BAFG/MSBNK-BAFG-CSL23111012483.txt index e34187f1f8b..212feb2e1a2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012483.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012483.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)C(=O)C1=CC(=CC=C1)C(=O)O CH$IUPAC: InChI=1S/C12H15NO3/c1-3-13(4-2)11(14)9-6-5-7-10(8-9)12(15)16/h5-8H,3-4H2,1-2H3,(H,15,16) CH$LINK: CAS 72236-23-8 CH$LINK: INCHIKEY PXXLQQDIFVPNMP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012484.txt b/BAFG/MSBNK-BAFG-CSL23111012484.txt index 1baf5c596a2..4e361d8b3da 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012484.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012484.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)C(=O)C1=CC(=CC=C1)C(=O)O CH$IUPAC: InChI=1S/C12H15NO3/c1-3-13(4-2)11(14)9-6-5-7-10(8-9)12(15)16/h5-8H,3-4H2,1-2H3,(H,15,16) CH$LINK: CAS 72236-23-8 CH$LINK: INCHIKEY PXXLQQDIFVPNMP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012485.txt b/BAFG/MSBNK-BAFG-CSL23111012485.txt index 631cb19004f..ab15137a33a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012485.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012485.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)C(=O)C1=CC(=CC=C1)C(=O)O CH$IUPAC: InChI=1S/C12H15NO3/c1-3-13(4-2)11(14)9-6-5-7-10(8-9)12(15)16/h5-8H,3-4H2,1-2H3,(H,15,16) CH$LINK: CAS 72236-23-8 CH$LINK: INCHIKEY PXXLQQDIFVPNMP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012486.txt b/BAFG/MSBNK-BAFG-CSL23111012486.txt index 0ff3d38e81e..3d477d6174d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012486.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012486.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)C(=O)C1=CC(=CC=C1)C(=O)O CH$IUPAC: InChI=1S/C12H15NO3/c1-3-13(4-2)11(14)9-6-5-7-10(8-9)12(15)16/h5-8H,3-4H2,1-2H3,(H,15,16) CH$LINK: CAS 72236-23-8 CH$LINK: INCHIKEY PXXLQQDIFVPNMP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012487.txt b/BAFG/MSBNK-BAFG-CSL23111012487.txt index 1362252c5d7..8236e37dfa8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012487.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012487.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)C(=O)C1=CC(=CC=C1)C(=O)O CH$IUPAC: InChI=1S/C12H15NO3/c1-3-13(4-2)11(14)9-6-5-7-10(8-9)12(15)16/h5-8H,3-4H2,1-2H3,(H,15,16) CH$LINK: CAS 72236-23-8 CH$LINK: INCHIKEY PXXLQQDIFVPNMP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012488.txt b/BAFG/MSBNK-BAFG-CSL23111012488.txt index b16a4e5cd4c..70e2d982ec7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012488.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012488.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)C(=O)C1=CC(=CC=C1)C(=O)O CH$IUPAC: InChI=1S/C12H15NO3/c1-3-13(4-2)11(14)9-6-5-7-10(8-9)12(15)16/h5-8H,3-4H2,1-2H3,(H,15,16) CH$LINK: CAS 72236-23-8 CH$LINK: INCHIKEY PXXLQQDIFVPNMP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012489.txt b/BAFG/MSBNK-BAFG-CSL23111012489.txt index 259cd36cf0b..ab1fe58d499 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012489.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012489.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)C(=O)C1=CC(=CC=C1)C(=O)O CH$IUPAC: InChI=1S/C12H15NO3/c1-3-13(4-2)11(14)9-6-5-7-10(8-9)12(15)16/h5-8H,3-4H2,1-2H3,(H,15,16) CH$LINK: CAS 72236-23-8 CH$LINK: INCHIKEY PXXLQQDIFVPNMP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012490.txt b/BAFG/MSBNK-BAFG-CSL23111012490.txt index 9a314a7b7ad..6076e504ac1 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012490.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012490.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)C(=O)C1=CC(=CC=C1)C(=O)O CH$IUPAC: InChI=1S/C12H15NO3/c1-3-13(4-2)11(14)9-6-5-7-10(8-9)12(15)16/h5-8H,3-4H2,1-2H3,(H,15,16) CH$LINK: CAS 72236-23-8 CH$LINK: INCHIKEY PXXLQQDIFVPNMP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012491.txt b/BAFG/MSBNK-BAFG-CSL23111012491.txt index ae81fdb96e3..69bd14b157f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012491.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012491.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)C(=O)C1=CC(=CC=C1)C(=O)O CH$IUPAC: InChI=1S/C12H15NO3/c1-3-13(4-2)11(14)9-6-5-7-10(8-9)12(15)16/h5-8H,3-4H2,1-2H3,(H,15,16) CH$LINK: CAS 72236-23-8 CH$LINK: INCHIKEY PXXLQQDIFVPNMP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012492.txt b/BAFG/MSBNK-BAFG-CSL23111012492.txt index 5dd6e3e3193..20001421148 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012492.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012492.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)C(=O)C1=CC(=CC=C1)C(=O)O CH$IUPAC: InChI=1S/C12H15NO3/c1-3-13(4-2)11(14)9-6-5-7-10(8-9)12(15)16/h5-8H,3-4H2,1-2H3,(H,15,16) CH$LINK: CAS 72236-23-8 CH$LINK: INCHIKEY PXXLQQDIFVPNMP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012493.txt b/BAFG/MSBNK-BAFG-CSL23111012493.txt index aeda475c46d..cab26a60f3f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012493.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012493.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)C(=O)C1=CC(=CC=C1)C(=O)O CH$IUPAC: InChI=1S/C12H15NO3/c1-3-13(4-2)11(14)9-6-5-7-10(8-9)12(15)16/h5-8H,3-4H2,1-2H3,(H,15,16) CH$LINK: CAS 72236-23-8 CH$LINK: INCHIKEY PXXLQQDIFVPNMP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012494.txt b/BAFG/MSBNK-BAFG-CSL23111012494.txt index 5e755758533..7991df80eac 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012494.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012494.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)C(=O)C1=CC(=CC=C1)C(=O)O CH$IUPAC: InChI=1S/C12H15NO3/c1-3-13(4-2)11(14)9-6-5-7-10(8-9)12(15)16/h5-8H,3-4H2,1-2H3,(H,15,16) CH$LINK: CAS 72236-23-8 CH$LINK: INCHIKEY PXXLQQDIFVPNMP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012495.txt b/BAFG/MSBNK-BAFG-CSL23111012495.txt index a3ab0d3fda5..af051f4386a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012495.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012495.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)C(=O)C1=CC(=CC=C1)C(=O)O CH$IUPAC: InChI=1S/C12H15NO3/c1-3-13(4-2)11(14)9-6-5-7-10(8-9)12(15)16/h5-8H,3-4H2,1-2H3,(H,15,16) CH$LINK: CAS 72236-23-8 CH$LINK: INCHIKEY PXXLQQDIFVPNMP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012496.txt b/BAFG/MSBNK-BAFG-CSL23111012496.txt index ce3675cca5c..31d7552ac07 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012496.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012496.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)C(=O)C1=CC(=CC=C1)C(=O)O CH$IUPAC: InChI=1S/C12H15NO3/c1-3-13(4-2)11(14)9-6-5-7-10(8-9)12(15)16/h5-8H,3-4H2,1-2H3,(H,15,16) CH$LINK: CAS 72236-23-8 CH$LINK: INCHIKEY PXXLQQDIFVPNMP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012497.txt b/BAFG/MSBNK-BAFG-CSL23111012497.txt index afe7358e160..6d3626bfc19 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012497.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012497.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)C(=O)C1=CC(=CC=C1)C(=O)O CH$IUPAC: InChI=1S/C12H15NO3/c1-3-13(4-2)11(14)9-6-5-7-10(8-9)12(15)16/h5-8H,3-4H2,1-2H3,(H,15,16) CH$LINK: CAS 72236-23-8 CH$LINK: INCHIKEY PXXLQQDIFVPNMP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012498.txt b/BAFG/MSBNK-BAFG-CSL23111012498.txt index 6a036e76dd4..bfcf16c5a68 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012498.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012498.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1CC(=O)N2C(C1=O)CC3=C(C2C4=CC5=C(C=C4)OCO5)NC6=CC=CC=C36 CH$IUPAC: InChI=1S/C22H19N3O4/c1-24-10-19(26)25-16(22(24)27)9-14-13-4-2-3-5-15(13)23-20(14)21(25)12-6-7-17-18(8-12)29-11-28-17/h2-8,16,21,23H,9-11H2,1H3 CH$LINK: CAS 171596-29-5 CH$LINK: INCHIKEY WOXKDUGGOYFFRN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001213; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Pyridoindoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012499.txt b/BAFG/MSBNK-BAFG-CSL23111012499.txt index ffab7681d91..d05d27b1aef 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012499.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012499.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1CC(=O)N2C(C1=O)CC3=C(C2C4=CC5=C(C=C4)OCO5)NC6=CC=CC=C36 CH$IUPAC: InChI=1S/C22H19N3O4/c1-24-10-19(26)25-16(22(24)27)9-14-13-4-2-3-5-15(13)23-20(14)21(25)12-6-7-17-18(8-12)29-11-28-17/h2-8,16,21,23H,9-11H2,1H3 CH$LINK: CAS 171596-29-5 CH$LINK: INCHIKEY WOXKDUGGOYFFRN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001213; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Pyridoindoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012500.txt b/BAFG/MSBNK-BAFG-CSL23111012500.txt index 501dfcf9539..d4ab3e453a7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012500.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012500.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1CC(=O)N2C(C1=O)CC3=C(C2C4=CC5=C(C=C4)OCO5)NC6=CC=CC=C36 CH$IUPAC: InChI=1S/C22H19N3O4/c1-24-10-19(26)25-16(22(24)27)9-14-13-4-2-3-5-15(13)23-20(14)21(25)12-6-7-17-18(8-12)29-11-28-17/h2-8,16,21,23H,9-11H2,1H3 CH$LINK: CAS 171596-29-5 CH$LINK: INCHIKEY WOXKDUGGOYFFRN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001213; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Pyridoindoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012501.txt b/BAFG/MSBNK-BAFG-CSL23111012501.txt index de53d0e8946..f7347fc2180 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012501.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012501.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1CC(=O)N2C(C1=O)CC3=C(C2C4=CC5=C(C=C4)OCO5)NC6=CC=CC=C36 CH$IUPAC: InChI=1S/C22H19N3O4/c1-24-10-19(26)25-16(22(24)27)9-14-13-4-2-3-5-15(13)23-20(14)21(25)12-6-7-17-18(8-12)29-11-28-17/h2-8,16,21,23H,9-11H2,1H3 CH$LINK: CAS 171596-29-5 CH$LINK: INCHIKEY WOXKDUGGOYFFRN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001213; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Pyridoindoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012502.txt b/BAFG/MSBNK-BAFG-CSL23111012502.txt index ff93afce8d6..33475a7d9bf 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012502.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012502.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1CC(=O)N2C(C1=O)CC3=C(C2C4=CC5=C(C=C4)OCO5)NC6=CC=CC=C36 CH$IUPAC: InChI=1S/C22H19N3O4/c1-24-10-19(26)25-16(22(24)27)9-14-13-4-2-3-5-15(13)23-20(14)21(25)12-6-7-17-18(8-12)29-11-28-17/h2-8,16,21,23H,9-11H2,1H3 CH$LINK: CAS 171596-29-5 CH$LINK: INCHIKEY WOXKDUGGOYFFRN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001213; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Pyridoindoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012503.txt b/BAFG/MSBNK-BAFG-CSL23111012503.txt index 2f67271772f..b5841c4c3ed 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012503.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012503.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1CC(=O)N2C(C1=O)CC3=C(C2C4=CC5=C(C=C4)OCO5)NC6=CC=CC=C36 CH$IUPAC: InChI=1S/C22H19N3O4/c1-24-10-19(26)25-16(22(24)27)9-14-13-4-2-3-5-15(13)23-20(14)21(25)12-6-7-17-18(8-12)29-11-28-17/h2-8,16,21,23H,9-11H2,1H3 CH$LINK: CAS 171596-29-5 CH$LINK: INCHIKEY WOXKDUGGOYFFRN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001213; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Pyridoindoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012504.txt b/BAFG/MSBNK-BAFG-CSL23111012504.txt index 48cf7d15658..68ae7356ef7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012504.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012504.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1CC(=O)N2C(C1=O)CC3=C(C2C4=CC5=C(C=C4)OCO5)NC6=CC=CC=C36 CH$IUPAC: InChI=1S/C22H19N3O4/c1-24-10-19(26)25-16(22(24)27)9-14-13-4-2-3-5-15(13)23-20(14)21(25)12-6-7-17-18(8-12)29-11-28-17/h2-8,16,21,23H,9-11H2,1H3 CH$LINK: CAS 171596-29-5 CH$LINK: INCHIKEY WOXKDUGGOYFFRN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001213; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Pyridoindoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012505.txt b/BAFG/MSBNK-BAFG-CSL23111012505.txt index ac5aa25b0d3..a2552bf77b0 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012505.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012505.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1CC(=O)N2C(C1=O)CC3=C(C2C4=CC5=C(C=C4)OCO5)NC6=CC=CC=C36 CH$IUPAC: InChI=1S/C22H19N3O4/c1-24-10-19(26)25-16(22(24)27)9-14-13-4-2-3-5-15(13)23-20(14)21(25)12-6-7-17-18(8-12)29-11-28-17/h2-8,16,21,23H,9-11H2,1H3 CH$LINK: CAS 171596-29-5 CH$LINK: INCHIKEY WOXKDUGGOYFFRN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001213; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Pyridoindoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012506.txt b/BAFG/MSBNK-BAFG-CSL23111012506.txt index 4cc0439e3ff..934d2ace12c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012506.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012506.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1CC(=O)N2C(C1=O)CC3=C(C2C4=CC5=C(C=C4)OCO5)NC6=CC=CC=C36 CH$IUPAC: InChI=1S/C22H19N3O4/c1-24-10-19(26)25-16(22(24)27)9-14-13-4-2-3-5-15(13)23-20(14)21(25)12-6-7-17-18(8-12)29-11-28-17/h2-8,16,21,23H,9-11H2,1H3 CH$LINK: CAS 171596-29-5 CH$LINK: INCHIKEY WOXKDUGGOYFFRN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001213; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Pyridoindoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012507.txt b/BAFG/MSBNK-BAFG-CSL23111012507.txt index 3edcc14862a..428e71b1681 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012507.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012507.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1CC(=O)N2C(C1=O)CC3=C(C2C4=CC5=C(C=C4)OCO5)NC6=CC=CC=C36 CH$IUPAC: InChI=1S/C22H19N3O4/c1-24-10-19(26)25-16(22(24)27)9-14-13-4-2-3-5-15(13)23-20(14)21(25)12-6-7-17-18(8-12)29-11-28-17/h2-8,16,21,23H,9-11H2,1H3 CH$LINK: CAS 171596-29-5 CH$LINK: INCHIKEY WOXKDUGGOYFFRN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001213; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Pyridoindoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012508.txt b/BAFG/MSBNK-BAFG-CSL23111012508.txt index b741be3b5e6..6ff06a3722d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012508.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012508.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1CC(=O)N2C(C1=O)CC3=C(C2C4=CC5=C(C=C4)OCO5)NC6=CC=CC=C36 CH$IUPAC: InChI=1S/C22H19N3O4/c1-24-10-19(26)25-16(22(24)27)9-14-13-4-2-3-5-15(13)23-20(14)21(25)12-6-7-17-18(8-12)29-11-28-17/h2-8,16,21,23H,9-11H2,1H3 CH$LINK: CAS 171596-29-5 CH$LINK: INCHIKEY WOXKDUGGOYFFRN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001213; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Pyridoindoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012509.txt b/BAFG/MSBNK-BAFG-CSL23111012509.txt index 2b5e39d026d..0e9ef62f5e1 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012509.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012509.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1CC(=O)N2C(C1=O)CC3=C(C2C4=CC5=C(C=C4)OCO5)NC6=CC=CC=C36 CH$IUPAC: InChI=1S/C22H19N3O4/c1-24-10-19(26)25-16(22(24)27)9-14-13-4-2-3-5-15(13)23-20(14)21(25)12-6-7-17-18(8-12)29-11-28-17/h2-8,16,21,23H,9-11H2,1H3 CH$LINK: CAS 171596-29-5 CH$LINK: INCHIKEY WOXKDUGGOYFFRN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001213; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Pyridoindoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012510.txt b/BAFG/MSBNK-BAFG-CSL23111012510.txt index 45ef5d90f29..ede3448ff03 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012510.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012510.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1CC(=O)N2C(C1=O)CC3=C(C2C4=CC5=C(C=C4)OCO5)NC6=CC=CC=C36 CH$IUPAC: InChI=1S/C22H19N3O4/c1-24-10-19(26)25-16(22(24)27)9-14-13-4-2-3-5-15(13)23-20(14)21(25)12-6-7-17-18(8-12)29-11-28-17/h2-8,16,21,23H,9-11H2,1H3 CH$LINK: CAS 171596-29-5 CH$LINK: INCHIKEY WOXKDUGGOYFFRN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001213; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Pyridoindoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012511.txt b/BAFG/MSBNK-BAFG-CSL23111012511.txt index 463b6166e09..577d2e8c116 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012511.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012511.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1CC(=O)N2C(C1=O)CC3=C(C2C4=CC5=C(C=C4)OCO5)NC6=CC=CC=C36 CH$IUPAC: InChI=1S/C22H19N3O4/c1-24-10-19(26)25-16(22(24)27)9-14-13-4-2-3-5-15(13)23-20(14)21(25)12-6-7-17-18(8-12)29-11-28-17/h2-8,16,21,23H,9-11H2,1H3 CH$LINK: CAS 171596-29-5 CH$LINK: INCHIKEY WOXKDUGGOYFFRN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001213; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Pyridoindoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012512.txt b/BAFG/MSBNK-BAFG-CSL23111012512.txt index 537d5a66d82..2215823e2b5 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012512.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012512.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1CC(=O)N2C(C1=O)CC3=C(C2C4=CC5=C(C=C4)OCO5)NC6=CC=CC=C36 CH$IUPAC: InChI=1S/C22H19N3O4/c1-24-10-19(26)25-16(22(24)27)9-14-13-4-2-3-5-15(13)23-20(14)21(25)12-6-7-17-18(8-12)29-11-28-17/h2-8,16,21,23H,9-11H2,1H3 CH$LINK: CAS 171596-29-5 CH$LINK: INCHIKEY WOXKDUGGOYFFRN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001213; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Pyridoindoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012513.txt b/BAFG/MSBNK-BAFG-CSL23111012513.txt index 03872d19f64..55bd38543ae 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012513.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012513.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1CC(=O)N2C(C1=O)CC3=C(C2C4=CC5=C(C=C4)OCO5)NC6=CC=CC=C36 CH$IUPAC: InChI=1S/C22H19N3O4/c1-24-10-19(26)25-16(22(24)27)9-14-13-4-2-3-5-15(13)23-20(14)21(25)12-6-7-17-18(8-12)29-11-28-17/h2-8,16,21,23H,9-11H2,1H3 CH$LINK: CAS 171596-29-5 CH$LINK: INCHIKEY WOXKDUGGOYFFRN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001213; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Pyridoindoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012514.txt b/BAFG/MSBNK-BAFG-CSL23111012514.txt index 9f968e36bed..2ef32b292fe 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012514.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012514.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(=O)N(N1C)C2=CC=CC=C2)N CH$IUPAC: InChI=1S/C11H13N3O/c1-8-10(12)11(15)14(13(8)2)9-6-4-3-5-7-9/h3-7H,12H2,1-2H3 CH$LINK: CAS 83-07-8 CH$LINK: INCHIKEY RLFWWDJHLFCNIJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000087; Organic compounds; Organoheterocyclic compounds; Azoles; Pyrazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012515.txt b/BAFG/MSBNK-BAFG-CSL23111012515.txt index 5913e2d318f..8debb86307e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012515.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012515.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(=O)N(N1C)C2=CC=CC=C2)N CH$IUPAC: InChI=1S/C11H13N3O/c1-8-10(12)11(15)14(13(8)2)9-6-4-3-5-7-9/h3-7H,12H2,1-2H3 CH$LINK: CAS 83-07-8 CH$LINK: INCHIKEY RLFWWDJHLFCNIJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000087; Organic compounds; Organoheterocyclic compounds; Azoles; Pyrazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012516.txt b/BAFG/MSBNK-BAFG-CSL23111012516.txt index 83141d1bfe1..68c4da7590e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012516.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012516.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(=O)N(N1C)C2=CC=CC=C2)N CH$IUPAC: InChI=1S/C11H13N3O/c1-8-10(12)11(15)14(13(8)2)9-6-4-3-5-7-9/h3-7H,12H2,1-2H3 CH$LINK: CAS 83-07-8 CH$LINK: INCHIKEY RLFWWDJHLFCNIJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000087; Organic compounds; Organoheterocyclic compounds; Azoles; Pyrazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012517.txt b/BAFG/MSBNK-BAFG-CSL23111012517.txt index f0fe6a81e68..fc1f37ace68 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012517.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012517.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(=O)N(N1C)C2=CC=CC=C2)N CH$IUPAC: InChI=1S/C11H13N3O/c1-8-10(12)11(15)14(13(8)2)9-6-4-3-5-7-9/h3-7H,12H2,1-2H3 CH$LINK: CAS 83-07-8 CH$LINK: INCHIKEY RLFWWDJHLFCNIJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000087; Organic compounds; Organoheterocyclic compounds; Azoles; Pyrazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012518.txt b/BAFG/MSBNK-BAFG-CSL23111012518.txt index 807b42c3508..092616549be 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012518.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012518.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(=O)N(N1C)C2=CC=CC=C2)N CH$IUPAC: InChI=1S/C11H13N3O/c1-8-10(12)11(15)14(13(8)2)9-6-4-3-5-7-9/h3-7H,12H2,1-2H3 CH$LINK: CAS 83-07-8 CH$LINK: INCHIKEY RLFWWDJHLFCNIJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000087; Organic compounds; Organoheterocyclic compounds; Azoles; Pyrazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012519.txt b/BAFG/MSBNK-BAFG-CSL23111012519.txt index 3a10cefc4af..a6114af72f3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012519.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012519.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(=O)N(N1C)C2=CC=CC=C2)N CH$IUPAC: InChI=1S/C11H13N3O/c1-8-10(12)11(15)14(13(8)2)9-6-4-3-5-7-9/h3-7H,12H2,1-2H3 CH$LINK: CAS 83-07-8 CH$LINK: INCHIKEY RLFWWDJHLFCNIJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000087; Organic compounds; Organoheterocyclic compounds; Azoles; Pyrazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012520.txt b/BAFG/MSBNK-BAFG-CSL23111012520.txt index 7d7ab745fca..70db252f636 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012520.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012520.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(=O)N(N1C)C2=CC=CC=C2)N CH$IUPAC: InChI=1S/C11H13N3O/c1-8-10(12)11(15)14(13(8)2)9-6-4-3-5-7-9/h3-7H,12H2,1-2H3 CH$LINK: CAS 83-07-8 CH$LINK: INCHIKEY RLFWWDJHLFCNIJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000087; Organic compounds; Organoheterocyclic compounds; Azoles; Pyrazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012521.txt b/BAFG/MSBNK-BAFG-CSL23111012521.txt index 553780942c6..60601cb45f0 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012521.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012521.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(=O)N(N1C)C2=CC=CC=C2)N CH$IUPAC: InChI=1S/C11H13N3O/c1-8-10(12)11(15)14(13(8)2)9-6-4-3-5-7-9/h3-7H,12H2,1-2H3 CH$LINK: CAS 83-07-8 CH$LINK: INCHIKEY RLFWWDJHLFCNIJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000087; Organic compounds; Organoheterocyclic compounds; Azoles; Pyrazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012522.txt b/BAFG/MSBNK-BAFG-CSL23111012522.txt index bf29d37033b..debd9fefaae 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012522.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012522.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(=O)N(N1C)C2=CC=CC=C2)N CH$IUPAC: InChI=1S/C11H13N3O/c1-8-10(12)11(15)14(13(8)2)9-6-4-3-5-7-9/h3-7H,12H2,1-2H3 CH$LINK: CAS 83-07-8 CH$LINK: INCHIKEY RLFWWDJHLFCNIJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000087; Organic compounds; Organoheterocyclic compounds; Azoles; Pyrazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012523.txt b/BAFG/MSBNK-BAFG-CSL23111012523.txt index 1737def59ce..f02a33506bc 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012523.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012523.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(=O)N(N1C)C2=CC=CC=C2)N CH$IUPAC: InChI=1S/C11H13N3O/c1-8-10(12)11(15)14(13(8)2)9-6-4-3-5-7-9/h3-7H,12H2,1-2H3 CH$LINK: CAS 83-07-8 CH$LINK: INCHIKEY RLFWWDJHLFCNIJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000087; Organic compounds; Organoheterocyclic compounds; Azoles; Pyrazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012524.txt b/BAFG/MSBNK-BAFG-CSL23111012524.txt index 7397ca4987d..723a66d320c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012524.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012524.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(=O)N(N1C)C2=CC=CC=C2)N CH$IUPAC: InChI=1S/C11H13N3O/c1-8-10(12)11(15)14(13(8)2)9-6-4-3-5-7-9/h3-7H,12H2,1-2H3 CH$LINK: CAS 83-07-8 CH$LINK: INCHIKEY RLFWWDJHLFCNIJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000087; Organic compounds; Organoheterocyclic compounds; Azoles; Pyrazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012525.txt b/BAFG/MSBNK-BAFG-CSL23111012525.txt index 98744dc243f..a539303ca34 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012525.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012525.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(=O)N(N1C)C2=CC=CC=C2)N CH$IUPAC: InChI=1S/C11H13N3O/c1-8-10(12)11(15)14(13(8)2)9-6-4-3-5-7-9/h3-7H,12H2,1-2H3 CH$LINK: CAS 83-07-8 CH$LINK: INCHIKEY RLFWWDJHLFCNIJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000087; Organic compounds; Organoheterocyclic compounds; Azoles; Pyrazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012526.txt b/BAFG/MSBNK-BAFG-CSL23111012526.txt index a53f2c1d487..83e60b42103 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012526.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012526.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(=O)N(N1C)C2=CC=CC=C2)N CH$IUPAC: InChI=1S/C11H13N3O/c1-8-10(12)11(15)14(13(8)2)9-6-4-3-5-7-9/h3-7H,12H2,1-2H3 CH$LINK: CAS 83-07-8 CH$LINK: INCHIKEY RLFWWDJHLFCNIJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000087; Organic compounds; Organoheterocyclic compounds; Azoles; Pyrazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012527.txt b/BAFG/MSBNK-BAFG-CSL23111012527.txt index d3013736bbd..3d202d90603 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012527.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012527.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(=O)N(N1C)C2=CC=CC=C2)N CH$IUPAC: InChI=1S/C11H13N3O/c1-8-10(12)11(15)14(13(8)2)9-6-4-3-5-7-9/h3-7H,12H2,1-2H3 CH$LINK: CAS 83-07-8 CH$LINK: INCHIKEY RLFWWDJHLFCNIJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000087; Organic compounds; Organoheterocyclic compounds; Azoles; Pyrazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012528.txt b/BAFG/MSBNK-BAFG-CSL23111012528.txt index 0117e189da2..402c4c4d8fd 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012528.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012528.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(=O)N(N1C)C2=CC=CC=C2)N CH$IUPAC: InChI=1S/C11H13N3O/c1-8-10(12)11(15)14(13(8)2)9-6-4-3-5-7-9/h3-7H,12H2,1-2H3 CH$LINK: CAS 83-07-8 CH$LINK: INCHIKEY RLFWWDJHLFCNIJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000087; Organic compounds; Organoheterocyclic compounds; Azoles; Pyrazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012529.txt b/BAFG/MSBNK-BAFG-CSL23111012529.txt index eab2e27eeac..ac0f89876c9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012529.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012529.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(=O)N(N1C)C2=CC=CC=C2)N CH$IUPAC: InChI=1S/C11H13N3O/c1-8-10(12)11(15)14(13(8)2)9-6-4-3-5-7-9/h3-7H,12H2,1-2H3 CH$LINK: CAS 83-07-8 CH$LINK: INCHIKEY RLFWWDJHLFCNIJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000087; Organic compounds; Organoheterocyclic compounds; Azoles; Pyrazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012530.txt b/BAFG/MSBNK-BAFG-CSL23111012530.txt index 8a0c74dcc92..a5c2169a9ca 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012530.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012530.txt @@ -14,6 +14,7 @@ CH$SMILES: COC(=O)NC1=CC=CC=C1 CH$IUPAC: InChI=1S/C8H9NO2/c1-11-8(10)9-7-5-3-2-4-6-7/h2-6H,1H3,(H,9,10) CH$LINK: CAS 2603-10-3 CH$LINK: INCHIKEY IAGUPODHENSJEZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004714; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012531.txt b/BAFG/MSBNK-BAFG-CSL23111012531.txt index 1bf6b9b83c5..6f95b09c5c1 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012531.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012531.txt @@ -14,6 +14,7 @@ CH$SMILES: COC(=O)NC1=CC=CC=C1 CH$IUPAC: InChI=1S/C8H9NO2/c1-11-8(10)9-7-5-3-2-4-6-7/h2-6H,1H3,(H,9,10) CH$LINK: CAS 2603-10-3 CH$LINK: INCHIKEY IAGUPODHENSJEZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004714; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012532.txt b/BAFG/MSBNK-BAFG-CSL23111012532.txt index c944bb5a5ab..05b297f633b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012532.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012532.txt @@ -14,6 +14,7 @@ CH$SMILES: COC(=O)NC1=CC=CC=C1 CH$IUPAC: InChI=1S/C8H9NO2/c1-11-8(10)9-7-5-3-2-4-6-7/h2-6H,1H3,(H,9,10) CH$LINK: CAS 2603-10-3 CH$LINK: INCHIKEY IAGUPODHENSJEZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004714; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012533.txt b/BAFG/MSBNK-BAFG-CSL23111012533.txt index bf7a830a79e..fd2dc8fa229 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012533.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012533.txt @@ -14,6 +14,7 @@ CH$SMILES: COC(=O)NC1=CC=CC=C1 CH$IUPAC: InChI=1S/C8H9NO2/c1-11-8(10)9-7-5-3-2-4-6-7/h2-6H,1H3,(H,9,10) CH$LINK: CAS 2603-10-3 CH$LINK: INCHIKEY IAGUPODHENSJEZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004714; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012534.txt b/BAFG/MSBNK-BAFG-CSL23111012534.txt index 2d6c7e10046..2f134fce3c8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012534.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012534.txt @@ -14,6 +14,7 @@ CH$SMILES: COC(=O)NC1=CC=CC=C1 CH$IUPAC: InChI=1S/C8H9NO2/c1-11-8(10)9-7-5-3-2-4-6-7/h2-6H,1H3,(H,9,10) CH$LINK: CAS 2603-10-3 CH$LINK: INCHIKEY IAGUPODHENSJEZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004714; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012535.txt b/BAFG/MSBNK-BAFG-CSL23111012535.txt index e136964ed0e..5abfd7011c1 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012535.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012535.txt @@ -14,6 +14,7 @@ CH$SMILES: COC(=O)NC1=CC=CC=C1 CH$IUPAC: InChI=1S/C8H9NO2/c1-11-8(10)9-7-5-3-2-4-6-7/h2-6H,1H3,(H,9,10) CH$LINK: CAS 2603-10-3 CH$LINK: INCHIKEY IAGUPODHENSJEZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004714; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012536.txt b/BAFG/MSBNK-BAFG-CSL23111012536.txt index 39f4a251073..85abe1c1032 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012536.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012536.txt @@ -14,6 +14,7 @@ CH$SMILES: COC(=O)NC1=CC=CC=C1 CH$IUPAC: InChI=1S/C8H9NO2/c1-11-8(10)9-7-5-3-2-4-6-7/h2-6H,1H3,(H,9,10) CH$LINK: CAS 2603-10-3 CH$LINK: INCHIKEY IAGUPODHENSJEZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004714; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012537.txt b/BAFG/MSBNK-BAFG-CSL23111012537.txt index a65e7bf5092..b5f612bc4b6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012537.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012537.txt @@ -14,6 +14,7 @@ CH$SMILES: COC(=O)NC1=CC=CC=C1 CH$IUPAC: InChI=1S/C8H9NO2/c1-11-8(10)9-7-5-3-2-4-6-7/h2-6H,1H3,(H,9,10) CH$LINK: CAS 2603-10-3 CH$LINK: INCHIKEY IAGUPODHENSJEZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004714; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012538.txt b/BAFG/MSBNK-BAFG-CSL23111012538.txt index 454a0eff1a0..db15ed2d9e9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012538.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012538.txt @@ -14,6 +14,7 @@ CH$SMILES: COC(=O)NC1=CC=CC=C1 CH$IUPAC: InChI=1S/C8H9NO2/c1-11-8(10)9-7-5-3-2-4-6-7/h2-6H,1H3,(H,9,10) CH$LINK: CAS 2603-10-3 CH$LINK: INCHIKEY IAGUPODHENSJEZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004714; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012539.txt b/BAFG/MSBNK-BAFG-CSL23111012539.txt index 047c28cc2cf..31d0c53a1d6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012539.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012539.txt @@ -14,6 +14,7 @@ CH$SMILES: COC(=O)NC1=CC=CC=C1 CH$IUPAC: InChI=1S/C8H9NO2/c1-11-8(10)9-7-5-3-2-4-6-7/h2-6H,1H3,(H,9,10) CH$LINK: CAS 2603-10-3 CH$LINK: INCHIKEY IAGUPODHENSJEZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004714; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012540.txt b/BAFG/MSBNK-BAFG-CSL23111012540.txt index e597e5814ea..0e97feeed96 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012540.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012540.txt @@ -14,6 +14,7 @@ CH$SMILES: COC(=O)NC1=CC=CC=C1 CH$IUPAC: InChI=1S/C8H9NO2/c1-11-8(10)9-7-5-3-2-4-6-7/h2-6H,1H3,(H,9,10) CH$LINK: CAS 2603-10-3 CH$LINK: INCHIKEY IAGUPODHENSJEZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004714; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012541.txt b/BAFG/MSBNK-BAFG-CSL23111012541.txt index 730fa11d7ca..fbd73772347 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012541.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012541.txt @@ -14,6 +14,7 @@ CH$SMILES: COC(=O)NC1=CC=CC=C1 CH$IUPAC: InChI=1S/C8H9NO2/c1-11-8(10)9-7-5-3-2-4-6-7/h2-6H,1H3,(H,9,10) CH$LINK: CAS 2603-10-3 CH$LINK: INCHIKEY IAGUPODHENSJEZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004714; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012542.txt b/BAFG/MSBNK-BAFG-CSL23111012542.txt index 6dee3cb4494..f68dc5d3a8e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012542.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012542.txt @@ -14,6 +14,7 @@ CH$SMILES: COC(=O)NC1=CC=CC=C1 CH$IUPAC: InChI=1S/C8H9NO2/c1-11-8(10)9-7-5-3-2-4-6-7/h2-6H,1H3,(H,9,10) CH$LINK: CAS 2603-10-3 CH$LINK: INCHIKEY IAGUPODHENSJEZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004714; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012543.txt b/BAFG/MSBNK-BAFG-CSL23111012543.txt index 4bc96143b23..a0c500b2bff 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012543.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012543.txt @@ -14,6 +14,7 @@ CH$SMILES: COC(=O)NC1=CC=CC=C1 CH$IUPAC: InChI=1S/C8H9NO2/c1-11-8(10)9-7-5-3-2-4-6-7/h2-6H,1H3,(H,9,10) CH$LINK: CAS 2603-10-3 CH$LINK: INCHIKEY IAGUPODHENSJEZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004714; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012544.txt b/BAFG/MSBNK-BAFG-CSL23111012544.txt index 7f72ad51479..bb8e9af47d9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012544.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012544.txt @@ -14,6 +14,7 @@ CH$SMILES: COC(=O)NC1=CC=CC=C1 CH$IUPAC: InChI=1S/C8H9NO2/c1-11-8(10)9-7-5-3-2-4-6-7/h2-6H,1H3,(H,9,10) CH$LINK: CAS 2603-10-3 CH$LINK: INCHIKEY IAGUPODHENSJEZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004714; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012545.txt b/BAFG/MSBNK-BAFG-CSL23111012545.txt index 4d662551fff..db429842b45 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012545.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012545.txt @@ -14,6 +14,7 @@ CH$SMILES: COC(=O)NC1=CC=CC=C1 CH$IUPAC: InChI=1S/C8H9NO2/c1-11-8(10)9-7-5-3-2-4-6-7/h2-6H,1H3,(H,9,10) CH$LINK: CAS 2603-10-3 CH$LINK: INCHIKEY IAGUPODHENSJEZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004714; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012546.txt b/BAFG/MSBNK-BAFG-CSL23111012546.txt index 1cee7ccf743..68ec3107054 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012546.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012546.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCP(=O)(O)O CH$IUPAC: InChI=1S/C4H11O3P/c1-2-3-4-8(5,6)7/h2-4H2,1H3,(H2,5,6,7) CH$LINK: CAS 3321-64-0 CH$LINK: INCHIKEY UOKRBSXOBUKDGE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001302; Organic compounds; Organic acids and derivatives; Organic phosphonic acids and derivatives; Organic phosphonic acids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012547.txt b/BAFG/MSBNK-BAFG-CSL23111012547.txt index 8f2a81c8376..5abb47384eb 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012547.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012547.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCP(=O)(O)O CH$IUPAC: InChI=1S/C4H11O3P/c1-2-3-4-8(5,6)7/h2-4H2,1H3,(H2,5,6,7) CH$LINK: CAS 3321-64-0 CH$LINK: INCHIKEY UOKRBSXOBUKDGE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001302; Organic compounds; Organic acids and derivatives; Organic phosphonic acids and derivatives; Organic phosphonic acids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012548.txt b/BAFG/MSBNK-BAFG-CSL23111012548.txt index 0885a9f5f74..91c2a2c52b4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012548.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012548.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCP(=O)(O)O CH$IUPAC: InChI=1S/C4H11O3P/c1-2-3-4-8(5,6)7/h2-4H2,1H3,(H2,5,6,7) CH$LINK: CAS 3321-64-0 CH$LINK: INCHIKEY UOKRBSXOBUKDGE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001302; Organic compounds; Organic acids and derivatives; Organic phosphonic acids and derivatives; Organic phosphonic acids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012549.txt b/BAFG/MSBNK-BAFG-CSL23111012549.txt index a3f0ab112b3..16fb954d585 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012549.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012549.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCP(=O)(O)O CH$IUPAC: InChI=1S/C4H11O3P/c1-2-3-4-8(5,6)7/h2-4H2,1H3,(H2,5,6,7) CH$LINK: CAS 3321-64-0 CH$LINK: INCHIKEY UOKRBSXOBUKDGE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001302; Organic compounds; Organic acids and derivatives; Organic phosphonic acids and derivatives; Organic phosphonic acids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012550.txt b/BAFG/MSBNK-BAFG-CSL23111012550.txt index 8da65f5c769..8732e330746 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012550.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012550.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCP(=O)(O)O CH$IUPAC: InChI=1S/C4H11O3P/c1-2-3-4-8(5,6)7/h2-4H2,1H3,(H2,5,6,7) CH$LINK: CAS 3321-64-0 CH$LINK: INCHIKEY UOKRBSXOBUKDGE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001302; Organic compounds; Organic acids and derivatives; Organic phosphonic acids and derivatives; Organic phosphonic acids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012551.txt b/BAFG/MSBNK-BAFG-CSL23111012551.txt index 60be12bac9b..c883520270b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012551.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012551.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCP(=O)(O)O CH$IUPAC: InChI=1S/C4H11O3P/c1-2-3-4-8(5,6)7/h2-4H2,1H3,(H2,5,6,7) CH$LINK: CAS 3321-64-0 CH$LINK: INCHIKEY UOKRBSXOBUKDGE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001302; Organic compounds; Organic acids and derivatives; Organic phosphonic acids and derivatives; Organic phosphonic acids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012552.txt b/BAFG/MSBNK-BAFG-CSL23111012552.txt index 42879a89385..5072b80af97 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012552.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012552.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCP(=O)(O)O CH$IUPAC: InChI=1S/C4H11O3P/c1-2-3-4-8(5,6)7/h2-4H2,1H3,(H2,5,6,7) CH$LINK: CAS 3321-64-0 CH$LINK: INCHIKEY UOKRBSXOBUKDGE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001302; Organic compounds; Organic acids and derivatives; Organic phosphonic acids and derivatives; Organic phosphonic acids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012553.txt b/BAFG/MSBNK-BAFG-CSL23111012553.txt index fa7d49ef0a2..542cac51313 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012553.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012553.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCP(=O)(O)O CH$IUPAC: InChI=1S/C4H11O3P/c1-2-3-4-8(5,6)7/h2-4H2,1H3,(H2,5,6,7) CH$LINK: CAS 3321-64-0 CH$LINK: INCHIKEY UOKRBSXOBUKDGE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001302; Organic compounds; Organic acids and derivatives; Organic phosphonic acids and derivatives; Organic phosphonic acids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012554.txt b/BAFG/MSBNK-BAFG-CSL23111012554.txt index 8070c29a6fb..0295774f53b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012554.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012554.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCP(=O)(O)O CH$IUPAC: InChI=1S/C4H11O3P/c1-2-3-4-8(5,6)7/h2-4H2,1H3,(H2,5,6,7) CH$LINK: CAS 3321-64-0 CH$LINK: INCHIKEY UOKRBSXOBUKDGE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001302; Organic compounds; Organic acids and derivatives; Organic phosphonic acids and derivatives; Organic phosphonic acids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012555.txt b/BAFG/MSBNK-BAFG-CSL23111012555.txt index c1452197f8f..eccfb755d5b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012555.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012555.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCP(=O)(O)O CH$IUPAC: InChI=1S/C4H11O3P/c1-2-3-4-8(5,6)7/h2-4H2,1H3,(H2,5,6,7) CH$LINK: CAS 3321-64-0 CH$LINK: INCHIKEY UOKRBSXOBUKDGE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001302; Organic compounds; Organic acids and derivatives; Organic phosphonic acids and derivatives; Organic phosphonic acids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012556.txt b/BAFG/MSBNK-BAFG-CSL23111012556.txt index 272abcad685..36b24334139 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012556.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012556.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCP(=O)(O)O CH$IUPAC: InChI=1S/C4H11O3P/c1-2-3-4-8(5,6)7/h2-4H2,1H3,(H2,5,6,7) CH$LINK: CAS 3321-64-0 CH$LINK: INCHIKEY UOKRBSXOBUKDGE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001302; Organic compounds; Organic acids and derivatives; Organic phosphonic acids and derivatives; Organic phosphonic acids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012557.txt b/BAFG/MSBNK-BAFG-CSL23111012557.txt index 73d5d2a1914..88473348bac 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012557.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012557.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCP(=O)(O)O CH$IUPAC: InChI=1S/C4H11O3P/c1-2-3-4-8(5,6)7/h2-4H2,1H3,(H2,5,6,7) CH$LINK: CAS 3321-64-0 CH$LINK: INCHIKEY UOKRBSXOBUKDGE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001302; Organic compounds; Organic acids and derivatives; Organic phosphonic acids and derivatives; Organic phosphonic acids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012558.txt b/BAFG/MSBNK-BAFG-CSL23111012558.txt index 47b4494848b..bf64c98ff54 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012558.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012558.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCP(=O)(O)O CH$IUPAC: InChI=1S/C4H11O3P/c1-2-3-4-8(5,6)7/h2-4H2,1H3,(H2,5,6,7) CH$LINK: CAS 3321-64-0 CH$LINK: INCHIKEY UOKRBSXOBUKDGE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001302; Organic compounds; Organic acids and derivatives; Organic phosphonic acids and derivatives; Organic phosphonic acids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012559.txt b/BAFG/MSBNK-BAFG-CSL23111012559.txt index 257481d6b63..7c50f1e0cf4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012559.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012559.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCP(=O)(O)O CH$IUPAC: InChI=1S/C4H11O3P/c1-2-3-4-8(5,6)7/h2-4H2,1H3,(H2,5,6,7) CH$LINK: CAS 3321-64-0 CH$LINK: INCHIKEY UOKRBSXOBUKDGE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001302; Organic compounds; Organic acids and derivatives; Organic phosphonic acids and derivatives; Organic phosphonic acids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012560.txt b/BAFG/MSBNK-BAFG-CSL23111012560.txt index a5625759bac..d3620d06b2f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012560.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012560.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCP(=O)(O)O CH$IUPAC: InChI=1S/C4H11O3P/c1-2-3-4-8(5,6)7/h2-4H2,1H3,(H2,5,6,7) CH$LINK: CAS 3321-64-0 CH$LINK: INCHIKEY UOKRBSXOBUKDGE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001302; Organic compounds; Organic acids and derivatives; Organic phosphonic acids and derivatives; Organic phosphonic acids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012561.txt b/BAFG/MSBNK-BAFG-CSL23111012561.txt index a6584d5cef2..46e73d6225d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012561.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012561.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCP(=O)(O)O CH$IUPAC: InChI=1S/C4H11O3P/c1-2-3-4-8(5,6)7/h2-4H2,1H3,(H2,5,6,7) CH$LINK: CAS 3321-64-0 CH$LINK: INCHIKEY UOKRBSXOBUKDGE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001302; Organic compounds; Organic acids and derivatives; Organic phosphonic acids and derivatives; Organic phosphonic acids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012562.txt b/BAFG/MSBNK-BAFG-CSL23111012562.txt index 53d8c640d10..8f312f52ef8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012562.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012562.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CNCC(C1C2=CC=C(C=C2)F)COC3=CC4=C(C=C3)OCO4 CH$IUPAC: InChI=1S/C19H20FNO3/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18/h1-6,9,14,17,21H,7-8,10-12H2 CH$LINK: CAS 61869-08-7 CH$LINK: INCHIKEY AHOUBRCZNHFOSL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000303; Organic compounds; Organoheterocyclic compounds; Piperidines; Phenylpiperidines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012563.txt b/BAFG/MSBNK-BAFG-CSL23111012563.txt index 5313f84cf78..40e8312562b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012563.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012563.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CNCC(C1C2=CC=C(C=C2)F)COC3=CC4=C(C=C3)OCO4 CH$IUPAC: InChI=1S/C19H20FNO3/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18/h1-6,9,14,17,21H,7-8,10-12H2 CH$LINK: CAS 61869-08-7 CH$LINK: INCHIKEY AHOUBRCZNHFOSL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000303; Organic compounds; Organoheterocyclic compounds; Piperidines; Phenylpiperidines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012564.txt b/BAFG/MSBNK-BAFG-CSL23111012564.txt index b6ef0082392..52fc74c6af5 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012564.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012564.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CNCC(C1C2=CC=C(C=C2)F)COC3=CC4=C(C=C3)OCO4 CH$IUPAC: InChI=1S/C19H20FNO3/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18/h1-6,9,14,17,21H,7-8,10-12H2 CH$LINK: CAS 61869-08-7 CH$LINK: INCHIKEY AHOUBRCZNHFOSL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000303; Organic compounds; Organoheterocyclic compounds; Piperidines; Phenylpiperidines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012565.txt b/BAFG/MSBNK-BAFG-CSL23111012565.txt index 0fb67e0c570..41ea636d570 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012565.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012565.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CNCC(C1C2=CC=C(C=C2)F)COC3=CC4=C(C=C3)OCO4 CH$IUPAC: InChI=1S/C19H20FNO3/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18/h1-6,9,14,17,21H,7-8,10-12H2 CH$LINK: CAS 61869-08-7 CH$LINK: INCHIKEY AHOUBRCZNHFOSL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000303; Organic compounds; Organoheterocyclic compounds; Piperidines; Phenylpiperidines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012566.txt b/BAFG/MSBNK-BAFG-CSL23111012566.txt index 43fd09ec03f..301a4f4a57c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012566.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012566.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CNCC(C1C2=CC=C(C=C2)F)COC3=CC4=C(C=C3)OCO4 CH$IUPAC: InChI=1S/C19H20FNO3/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18/h1-6,9,14,17,21H,7-8,10-12H2 CH$LINK: CAS 61869-08-7 CH$LINK: INCHIKEY AHOUBRCZNHFOSL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000303; Organic compounds; Organoheterocyclic compounds; Piperidines; Phenylpiperidines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012567.txt b/BAFG/MSBNK-BAFG-CSL23111012567.txt index 7300d058c79..129af2aaeae 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012567.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012567.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CNCC(C1C2=CC=C(C=C2)F)COC3=CC4=C(C=C3)OCO4 CH$IUPAC: InChI=1S/C19H20FNO3/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18/h1-6,9,14,17,21H,7-8,10-12H2 CH$LINK: CAS 61869-08-7 CH$LINK: INCHIKEY AHOUBRCZNHFOSL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000303; Organic compounds; Organoheterocyclic compounds; Piperidines; Phenylpiperidines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012568.txt b/BAFG/MSBNK-BAFG-CSL23111012568.txt index 70ab1501848..2dd2a215952 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012568.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012568.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CNCC(C1C2=CC=C(C=C2)F)COC3=CC4=C(C=C3)OCO4 CH$IUPAC: InChI=1S/C19H20FNO3/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18/h1-6,9,14,17,21H,7-8,10-12H2 CH$LINK: CAS 61869-08-7 CH$LINK: INCHIKEY AHOUBRCZNHFOSL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000303; Organic compounds; Organoheterocyclic compounds; Piperidines; Phenylpiperidines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012569.txt b/BAFG/MSBNK-BAFG-CSL23111012569.txt index f8d570f8320..d39906c1d41 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012569.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012569.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CNCC(C1C2=CC=C(C=C2)F)COC3=CC4=C(C=C3)OCO4 CH$IUPAC: InChI=1S/C19H20FNO3/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18/h1-6,9,14,17,21H,7-8,10-12H2 CH$LINK: CAS 61869-08-7 CH$LINK: INCHIKEY AHOUBRCZNHFOSL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000303; Organic compounds; Organoheterocyclic compounds; Piperidines; Phenylpiperidines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012570.txt b/BAFG/MSBNK-BAFG-CSL23111012570.txt index 4e5301b9c3e..1ae6804368e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012570.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012570.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CNCC(C1C2=CC=C(C=C2)F)COC3=CC4=C(C=C3)OCO4 CH$IUPAC: InChI=1S/C19H20FNO3/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18/h1-6,9,14,17,21H,7-8,10-12H2 CH$LINK: CAS 61869-08-7 CH$LINK: INCHIKEY AHOUBRCZNHFOSL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000303; Organic compounds; Organoheterocyclic compounds; Piperidines; Phenylpiperidines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012571.txt b/BAFG/MSBNK-BAFG-CSL23111012571.txt index f015062d2cc..503f71aed03 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012571.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012571.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CNCC(C1C2=CC=C(C=C2)F)COC3=CC4=C(C=C3)OCO4 CH$IUPAC: InChI=1S/C19H20FNO3/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18/h1-6,9,14,17,21H,7-8,10-12H2 CH$LINK: CAS 61869-08-7 CH$LINK: INCHIKEY AHOUBRCZNHFOSL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000303; Organic compounds; Organoheterocyclic compounds; Piperidines; Phenylpiperidines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012572.txt b/BAFG/MSBNK-BAFG-CSL23111012572.txt index bc369d6388b..cb8a859151d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012572.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012572.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CNCC(C1C2=CC=C(C=C2)F)COC3=CC4=C(C=C3)OCO4 CH$IUPAC: InChI=1S/C19H20FNO3/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18/h1-6,9,14,17,21H,7-8,10-12H2 CH$LINK: CAS 61869-08-7 CH$LINK: INCHIKEY AHOUBRCZNHFOSL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000303; Organic compounds; Organoheterocyclic compounds; Piperidines; Phenylpiperidines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012573.txt b/BAFG/MSBNK-BAFG-CSL23111012573.txt index f051b017382..c3127b5d8ee 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012573.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012573.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CNCC(C1C2=CC=C(C=C2)F)COC3=CC4=C(C=C3)OCO4 CH$IUPAC: InChI=1S/C19H20FNO3/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18/h1-6,9,14,17,21H,7-8,10-12H2 CH$LINK: CAS 61869-08-7 CH$LINK: INCHIKEY AHOUBRCZNHFOSL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000303; Organic compounds; Organoheterocyclic compounds; Piperidines; Phenylpiperidines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012574.txt b/BAFG/MSBNK-BAFG-CSL23111012574.txt index db20c95c695..4b95bd5373f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012574.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012574.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CNCC(C1C2=CC=C(C=C2)F)COC3=CC4=C(C=C3)OCO4 CH$IUPAC: InChI=1S/C19H20FNO3/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18/h1-6,9,14,17,21H,7-8,10-12H2 CH$LINK: CAS 61869-08-7 CH$LINK: INCHIKEY AHOUBRCZNHFOSL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000303; Organic compounds; Organoheterocyclic compounds; Piperidines; Phenylpiperidines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012575.txt b/BAFG/MSBNK-BAFG-CSL23111012575.txt index 2a210de951b..73900b177cd 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012575.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012575.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CNCC(C1C2=CC=C(C=C2)F)COC3=CC4=C(C=C3)OCO4 CH$IUPAC: InChI=1S/C19H20FNO3/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18/h1-6,9,14,17,21H,7-8,10-12H2 CH$LINK: CAS 61869-08-7 CH$LINK: INCHIKEY AHOUBRCZNHFOSL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000303; Organic compounds; Organoheterocyclic compounds; Piperidines; Phenylpiperidines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012576.txt b/BAFG/MSBNK-BAFG-CSL23111012576.txt index bbeceac11da..e5c6ff0fb6b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012576.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012576.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CNCC(C1C2=CC=C(C=C2)F)COC3=CC4=C(C=C3)OCO4 CH$IUPAC: InChI=1S/C19H20FNO3/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18/h1-6,9,14,17,21H,7-8,10-12H2 CH$LINK: CAS 61869-08-7 CH$LINK: INCHIKEY AHOUBRCZNHFOSL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000303; Organic compounds; Organoheterocyclic compounds; Piperidines; Phenylpiperidines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012577.txt b/BAFG/MSBNK-BAFG-CSL23111012577.txt index 9d4a0a26ffb..4a86692d5d7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012577.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012577.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CNCC(C1C2=CC=C(C=C2)F)COC3=CC4=C(C=C3)OCO4 CH$IUPAC: InChI=1S/C19H20FNO3/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18/h1-6,9,14,17,21H,7-8,10-12H2 CH$LINK: CAS 61869-08-7 CH$LINK: INCHIKEY AHOUBRCZNHFOSL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000303; Organic compounds; Organoheterocyclic compounds; Piperidines; Phenylpiperidines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012578.txt b/BAFG/MSBNK-BAFG-CSL23111012578.txt index 00c02a0349e..4e2dd5fae4c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012578.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012578.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)P(=O)(C2=CC=CC=C2)N CH$IUPAC: InChI=1S/C12H12NOP/c13-15(14,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H2,13,14) CH$LINK: CAS 5994-87-6 CH$LINK: INCHIKEY RIGIWEGXTTUCIQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012579.txt b/BAFG/MSBNK-BAFG-CSL23111012579.txt index 1656d0ddcda..42b3398a274 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012579.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012579.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)P(=O)(C2=CC=CC=C2)N CH$IUPAC: InChI=1S/C12H12NOP/c13-15(14,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H2,13,14) CH$LINK: CAS 5994-87-6 CH$LINK: INCHIKEY RIGIWEGXTTUCIQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012580.txt b/BAFG/MSBNK-BAFG-CSL23111012580.txt index 0d9fb2bd676..4e086a85657 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012580.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012580.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)P(=O)(C2=CC=CC=C2)N CH$IUPAC: InChI=1S/C12H12NOP/c13-15(14,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H2,13,14) CH$LINK: CAS 5994-87-6 CH$LINK: INCHIKEY RIGIWEGXTTUCIQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012581.txt b/BAFG/MSBNK-BAFG-CSL23111012581.txt index 54fa3827292..52f56813586 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012581.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012581.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)P(=O)(C2=CC=CC=C2)N CH$IUPAC: InChI=1S/C12H12NOP/c13-15(14,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H2,13,14) CH$LINK: CAS 5994-87-6 CH$LINK: INCHIKEY RIGIWEGXTTUCIQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012582.txt b/BAFG/MSBNK-BAFG-CSL23111012582.txt index 47e3a874336..8e6d2c6b3ca 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012582.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012582.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)P(=O)(C2=CC=CC=C2)N CH$IUPAC: InChI=1S/C12H12NOP/c13-15(14,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H2,13,14) CH$LINK: CAS 5994-87-6 CH$LINK: INCHIKEY RIGIWEGXTTUCIQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012583.txt b/BAFG/MSBNK-BAFG-CSL23111012583.txt index 0b0f2e1170f..b85911193bb 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012583.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012583.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)P(=O)(C2=CC=CC=C2)N CH$IUPAC: InChI=1S/C12H12NOP/c13-15(14,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H2,13,14) CH$LINK: CAS 5994-87-6 CH$LINK: INCHIKEY RIGIWEGXTTUCIQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012584.txt b/BAFG/MSBNK-BAFG-CSL23111012584.txt index 67463989784..24a9f71007e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012584.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012584.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)P(=O)(C2=CC=CC=C2)N CH$IUPAC: InChI=1S/C12H12NOP/c13-15(14,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H2,13,14) CH$LINK: CAS 5994-87-6 CH$LINK: INCHIKEY RIGIWEGXTTUCIQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012585.txt b/BAFG/MSBNK-BAFG-CSL23111012585.txt index 8f902848081..01fa9747640 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012585.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012585.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)P(=O)(C2=CC=CC=C2)N CH$IUPAC: InChI=1S/C12H12NOP/c13-15(14,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H2,13,14) CH$LINK: CAS 5994-87-6 CH$LINK: INCHIKEY RIGIWEGXTTUCIQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012586.txt b/BAFG/MSBNK-BAFG-CSL23111012586.txt index ee8563c488d..00c774adf06 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012586.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012586.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)P(=O)(C2=CC=CC=C2)N CH$IUPAC: InChI=1S/C12H12NOP/c13-15(14,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H2,13,14) CH$LINK: CAS 5994-87-6 CH$LINK: INCHIKEY RIGIWEGXTTUCIQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012587.txt b/BAFG/MSBNK-BAFG-CSL23111012587.txt index c88dc207292..85e54b6d26c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012587.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012587.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)P(=O)(C2=CC=CC=C2)N CH$IUPAC: InChI=1S/C12H12NOP/c13-15(14,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H2,13,14) CH$LINK: CAS 5994-87-6 CH$LINK: INCHIKEY RIGIWEGXTTUCIQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012588.txt b/BAFG/MSBNK-BAFG-CSL23111012588.txt index 9815e942ea7..9ebf9127532 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012588.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012588.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)P(=O)(C2=CC=CC=C2)N CH$IUPAC: InChI=1S/C12H12NOP/c13-15(14,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H2,13,14) CH$LINK: CAS 5994-87-6 CH$LINK: INCHIKEY RIGIWEGXTTUCIQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012589.txt b/BAFG/MSBNK-BAFG-CSL23111012589.txt index 30e4d0add27..117ec9f87dc 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012589.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012589.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)P(=O)(C2=CC=CC=C2)N CH$IUPAC: InChI=1S/C12H12NOP/c13-15(14,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H2,13,14) CH$LINK: CAS 5994-87-6 CH$LINK: INCHIKEY RIGIWEGXTTUCIQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012590.txt b/BAFG/MSBNK-BAFG-CSL23111012590.txt index d825e908168..8919e576dc6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012590.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012590.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)P(=O)(C2=CC=CC=C2)N CH$IUPAC: InChI=1S/C12H12NOP/c13-15(14,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H2,13,14) CH$LINK: CAS 5994-87-6 CH$LINK: INCHIKEY RIGIWEGXTTUCIQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012591.txt b/BAFG/MSBNK-BAFG-CSL23111012591.txt index f369fce99d4..d012492c35d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012591.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012591.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)P(=O)(C2=CC=CC=C2)N CH$IUPAC: InChI=1S/C12H12NOP/c13-15(14,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H2,13,14) CH$LINK: CAS 5994-87-6 CH$LINK: INCHIKEY RIGIWEGXTTUCIQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012592.txt b/BAFG/MSBNK-BAFG-CSL23111012592.txt index 2f3d0f4c946..6a5edcb3714 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012592.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012592.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)P(=O)(C2=CC=CC=C2)N CH$IUPAC: InChI=1S/C12H12NOP/c13-15(14,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H2,13,14) CH$LINK: CAS 5994-87-6 CH$LINK: INCHIKEY RIGIWEGXTTUCIQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012593.txt b/BAFG/MSBNK-BAFG-CSL23111012593.txt index 5bd5251337e..60c2a9e0556 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012593.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012593.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)P(=O)(C2=CC=CC=C2)N CH$IUPAC: InChI=1S/C12H12NOP/c13-15(14,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H2,13,14) CH$LINK: CAS 5994-87-6 CH$LINK: INCHIKEY RIGIWEGXTTUCIQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012594.txt b/BAFG/MSBNK-BAFG-CSL23111012594.txt index 9b9f0f1e260..c108e2cab14 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012594.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012594.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCC[N+]1(CCCCC1)C CH$IUPAC: InChI=1S/C10H22N/c1-3-4-8-11(2)9-6-5-7-10-11/h3-10H2,1-2H3/q+1 CH$LINK: CAS 1257647-66-7 CH$LINK: INCHIKEY UVCPHBWNKAXVPC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000195; Organic compounds; Organoheterocyclic compounds; Piperidines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012595.txt b/BAFG/MSBNK-BAFG-CSL23111012595.txt index 716d5bc0b03..0b2812cce81 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012595.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012595.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCC[N+]1(CCCCC1)C CH$IUPAC: InChI=1S/C10H22N/c1-3-4-8-11(2)9-6-5-7-10-11/h3-10H2,1-2H3/q+1 CH$LINK: CAS 1257647-66-7 CH$LINK: INCHIKEY UVCPHBWNKAXVPC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000195; Organic compounds; Organoheterocyclic compounds; Piperidines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012596.txt b/BAFG/MSBNK-BAFG-CSL23111012596.txt index 2d70be44680..e22a8487450 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012596.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012596.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCC[N+]1(CCCCC1)C CH$IUPAC: InChI=1S/C10H22N/c1-3-4-8-11(2)9-6-5-7-10-11/h3-10H2,1-2H3/q+1 CH$LINK: CAS 1257647-66-7 CH$LINK: INCHIKEY UVCPHBWNKAXVPC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000195; Organic compounds; Organoheterocyclic compounds; Piperidines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012597.txt b/BAFG/MSBNK-BAFG-CSL23111012597.txt index 79ba5c2609e..364b4bf0d21 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012597.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012597.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCC[N+]1(CCCCC1)C CH$IUPAC: InChI=1S/C10H22N/c1-3-4-8-11(2)9-6-5-7-10-11/h3-10H2,1-2H3/q+1 CH$LINK: CAS 1257647-66-7 CH$LINK: INCHIKEY UVCPHBWNKAXVPC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000195; Organic compounds; Organoheterocyclic compounds; Piperidines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012598.txt b/BAFG/MSBNK-BAFG-CSL23111012598.txt index 56a9d170cb7..f0881fa7f9b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012598.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012598.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCC[N+]1(CCCCC1)C CH$IUPAC: InChI=1S/C10H22N/c1-3-4-8-11(2)9-6-5-7-10-11/h3-10H2,1-2H3/q+1 CH$LINK: CAS 1257647-66-7 CH$LINK: INCHIKEY UVCPHBWNKAXVPC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000195; Organic compounds; Organoheterocyclic compounds; Piperidines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012599.txt b/BAFG/MSBNK-BAFG-CSL23111012599.txt index 4518f8f1df7..7787f0e6b7e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012599.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012599.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCC[N+]1(CCCCC1)C CH$IUPAC: InChI=1S/C10H22N/c1-3-4-8-11(2)9-6-5-7-10-11/h3-10H2,1-2H3/q+1 CH$LINK: CAS 1257647-66-7 CH$LINK: INCHIKEY UVCPHBWNKAXVPC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000195; Organic compounds; Organoheterocyclic compounds; Piperidines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012600.txt b/BAFG/MSBNK-BAFG-CSL23111012600.txt index b65513ab6e1..3c63bffcb85 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012600.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012600.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCC[N+]1(CCCCC1)C CH$IUPAC: InChI=1S/C10H22N/c1-3-4-8-11(2)9-6-5-7-10-11/h3-10H2,1-2H3/q+1 CH$LINK: CAS 1257647-66-7 CH$LINK: INCHIKEY UVCPHBWNKAXVPC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000195; Organic compounds; Organoheterocyclic compounds; Piperidines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012601.txt b/BAFG/MSBNK-BAFG-CSL23111012601.txt index 095d0eb4912..22414f7a3d4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012601.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012601.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCC[N+]1(CCCCC1)C CH$IUPAC: InChI=1S/C10H22N/c1-3-4-8-11(2)9-6-5-7-10-11/h3-10H2,1-2H3/q+1 CH$LINK: CAS 1257647-66-7 CH$LINK: INCHIKEY UVCPHBWNKAXVPC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000195; Organic compounds; Organoheterocyclic compounds; Piperidines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012602.txt b/BAFG/MSBNK-BAFG-CSL23111012602.txt index 8d915b6ce2c..87f564f4eb4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012602.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012602.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCC[N+]1(CCCCC1)C CH$IUPAC: InChI=1S/C10H22N/c1-3-4-8-11(2)9-6-5-7-10-11/h3-10H2,1-2H3/q+1 CH$LINK: CAS 1257647-66-7 CH$LINK: INCHIKEY UVCPHBWNKAXVPC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000195; Organic compounds; Organoheterocyclic compounds; Piperidines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012603.txt b/BAFG/MSBNK-BAFG-CSL23111012603.txt index b500651ccd2..2fdb74c596a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012603.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012603.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCC[N+]1(CCCCC1)C CH$IUPAC: InChI=1S/C10H22N/c1-3-4-8-11(2)9-6-5-7-10-11/h3-10H2,1-2H3/q+1 CH$LINK: CAS 1257647-66-7 CH$LINK: INCHIKEY UVCPHBWNKAXVPC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000195; Organic compounds; Organoheterocyclic compounds; Piperidines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012604.txt b/BAFG/MSBNK-BAFG-CSL23111012604.txt index 5c1bf6e3c44..c6b5198b110 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012604.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012604.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCC[N+]1(CCCCC1)C CH$IUPAC: InChI=1S/C10H22N/c1-3-4-8-11(2)9-6-5-7-10-11/h3-10H2,1-2H3/q+1 CH$LINK: CAS 1257647-66-7 CH$LINK: INCHIKEY UVCPHBWNKAXVPC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000195; Organic compounds; Organoheterocyclic compounds; Piperidines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012605.txt b/BAFG/MSBNK-BAFG-CSL23111012605.txt index 0ff1c7639b4..3ca78d1fb92 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012605.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012605.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)C[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C21H20OP/c1-18(22)17-23(19-11-5-2-6-12-19,20-13-7-3-8-14-20)21-15-9-4-10-16-21/h2-16H,17H2,1H3/q+1 CH$LINK: CAS 89196-55-4 CH$LINK: INCHIKEY JNNWBCPZJMSRRI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012606.txt b/BAFG/MSBNK-BAFG-CSL23111012606.txt index 1bb6dd0b3fd..e89c9ba0fd1 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012606.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012606.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)C[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C21H20OP/c1-18(22)17-23(19-11-5-2-6-12-19,20-13-7-3-8-14-20)21-15-9-4-10-16-21/h2-16H,17H2,1H3/q+1 CH$LINK: CAS 89196-55-4 CH$LINK: INCHIKEY JNNWBCPZJMSRRI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012607.txt b/BAFG/MSBNK-BAFG-CSL23111012607.txt index 64209258d2b..a486be60da6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012607.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012607.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)C[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C21H20OP/c1-18(22)17-23(19-11-5-2-6-12-19,20-13-7-3-8-14-20)21-15-9-4-10-16-21/h2-16H,17H2,1H3/q+1 CH$LINK: CAS 89196-55-4 CH$LINK: INCHIKEY JNNWBCPZJMSRRI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012608.txt b/BAFG/MSBNK-BAFG-CSL23111012608.txt index 13f33cb69e6..abc36b9f3cb 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012608.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012608.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)C[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C21H20OP/c1-18(22)17-23(19-11-5-2-6-12-19,20-13-7-3-8-14-20)21-15-9-4-10-16-21/h2-16H,17H2,1H3/q+1 CH$LINK: CAS 89196-55-4 CH$LINK: INCHIKEY JNNWBCPZJMSRRI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012609.txt b/BAFG/MSBNK-BAFG-CSL23111012609.txt index 1d62aefc2a8..f4284630cf7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012609.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012609.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)C[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C21H20OP/c1-18(22)17-23(19-11-5-2-6-12-19,20-13-7-3-8-14-20)21-15-9-4-10-16-21/h2-16H,17H2,1H3/q+1 CH$LINK: CAS 89196-55-4 CH$LINK: INCHIKEY JNNWBCPZJMSRRI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012610.txt b/BAFG/MSBNK-BAFG-CSL23111012610.txt index 70167527be4..56a37ef75e9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012610.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012610.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)C[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C21H20OP/c1-18(22)17-23(19-11-5-2-6-12-19,20-13-7-3-8-14-20)21-15-9-4-10-16-21/h2-16H,17H2,1H3/q+1 CH$LINK: CAS 89196-55-4 CH$LINK: INCHIKEY JNNWBCPZJMSRRI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012611.txt b/BAFG/MSBNK-BAFG-CSL23111012611.txt index ccec78234d9..078c55dca8a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012611.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012611.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)C[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C21H20OP/c1-18(22)17-23(19-11-5-2-6-12-19,20-13-7-3-8-14-20)21-15-9-4-10-16-21/h2-16H,17H2,1H3/q+1 CH$LINK: CAS 89196-55-4 CH$LINK: INCHIKEY JNNWBCPZJMSRRI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012612.txt b/BAFG/MSBNK-BAFG-CSL23111012612.txt index 9f02c714c96..626fee8c80b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012612.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012612.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)C[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C21H20OP/c1-18(22)17-23(19-11-5-2-6-12-19,20-13-7-3-8-14-20)21-15-9-4-10-16-21/h2-16H,17H2,1H3/q+1 CH$LINK: CAS 89196-55-4 CH$LINK: INCHIKEY JNNWBCPZJMSRRI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012613.txt b/BAFG/MSBNK-BAFG-CSL23111012613.txt index 9f06d559919..f5986676188 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012613.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012613.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)C[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C21H20OP/c1-18(22)17-23(19-11-5-2-6-12-19,20-13-7-3-8-14-20)21-15-9-4-10-16-21/h2-16H,17H2,1H3/q+1 CH$LINK: CAS 89196-55-4 CH$LINK: INCHIKEY JNNWBCPZJMSRRI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012614.txt b/BAFG/MSBNK-BAFG-CSL23111012614.txt index b6195e3f94e..449b5308153 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012614.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012614.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)C[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C21H20OP/c1-18(22)17-23(19-11-5-2-6-12-19,20-13-7-3-8-14-20)21-15-9-4-10-16-21/h2-16H,17H2,1H3/q+1 CH$LINK: CAS 89196-55-4 CH$LINK: INCHIKEY JNNWBCPZJMSRRI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012615.txt b/BAFG/MSBNK-BAFG-CSL23111012615.txt index 510cd2f9394..9ac6aad9809 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012615.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012615.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)C[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C21H20OP/c1-18(22)17-23(19-11-5-2-6-12-19,20-13-7-3-8-14-20)21-15-9-4-10-16-21/h2-16H,17H2,1H3/q+1 CH$LINK: CAS 89196-55-4 CH$LINK: INCHIKEY JNNWBCPZJMSRRI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012616.txt b/BAFG/MSBNK-BAFG-CSL23111012616.txt index 9a46c56f5e2..056892cc1f1 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012616.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012616.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)C[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C21H20OP/c1-18(22)17-23(19-11-5-2-6-12-19,20-13-7-3-8-14-20)21-15-9-4-10-16-21/h2-16H,17H2,1H3/q+1 CH$LINK: CAS 89196-55-4 CH$LINK: INCHIKEY JNNWBCPZJMSRRI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012617.txt b/BAFG/MSBNK-BAFG-CSL23111012617.txt index 24a47277ed5..2664c76b90d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012617.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012617.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)C[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C21H20OP/c1-18(22)17-23(19-11-5-2-6-12-19,20-13-7-3-8-14-20)21-15-9-4-10-16-21/h2-16H,17H2,1H3/q+1 CH$LINK: CAS 89196-55-4 CH$LINK: INCHIKEY JNNWBCPZJMSRRI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012618.txt b/BAFG/MSBNK-BAFG-CSL23111012618.txt index 4f13339e14f..45c34737987 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012618.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012618.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)C[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C21H20OP/c1-18(22)17-23(19-11-5-2-6-12-19,20-13-7-3-8-14-20)21-15-9-4-10-16-21/h2-16H,17H2,1H3/q+1 CH$LINK: CAS 89196-55-4 CH$LINK: INCHIKEY JNNWBCPZJMSRRI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012619.txt b/BAFG/MSBNK-BAFG-CSL23111012619.txt index d7a14e796bd..82dca634d95 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012619.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012619.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)C[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C21H20OP/c1-18(22)17-23(19-11-5-2-6-12-19,20-13-7-3-8-14-20)21-15-9-4-10-16-21/h2-16H,17H2,1H3/q+1 CH$LINK: CAS 89196-55-4 CH$LINK: INCHIKEY JNNWBCPZJMSRRI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012620.txt b/BAFG/MSBNK-BAFG-CSL23111012620.txt index 4a8ea7a3340..247e5083b3a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012620.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012620.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)C[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C21H20OP/c1-18(22)17-23(19-11-5-2-6-12-19,20-13-7-3-8-14-20)21-15-9-4-10-16-21/h2-16H,17H2,1H3/q+1 CH$LINK: CAS 89196-55-4 CH$LINK: INCHIKEY JNNWBCPZJMSRRI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012621.txt b/BAFG/MSBNK-BAFG-CSL23111012621.txt index 88b3b97ecae..b7aee4a5604 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012621.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012621.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)P(C(C)(C)C)C(C)(C)C CH$IUPAC: InChI=1S/C12H27P/c1-10(2,3)13(11(4,5)6)12(7,8)9/h1-9H3 CH$LINK: CAS 13716-12-6 CH$LINK: INCHIKEY BWHDROKFUHTORW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000401; Organic compounds; Organophosphorus compounds; Organic phosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012622.txt b/BAFG/MSBNK-BAFG-CSL23111012622.txt index 5e073810490..5617f925c87 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012622.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012622.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)P(C(C)(C)C)C(C)(C)C CH$IUPAC: InChI=1S/C12H27P/c1-10(2,3)13(11(4,5)6)12(7,8)9/h1-9H3 CH$LINK: CAS 13716-12-6 CH$LINK: INCHIKEY BWHDROKFUHTORW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000401; Organic compounds; Organophosphorus compounds; Organic phosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012623.txt b/BAFG/MSBNK-BAFG-CSL23111012623.txt index 703f6185ae0..515afd76649 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012623.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012623.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)P(C(C)(C)C)C(C)(C)C CH$IUPAC: InChI=1S/C12H27P/c1-10(2,3)13(11(4,5)6)12(7,8)9/h1-9H3 CH$LINK: CAS 13716-12-6 CH$LINK: INCHIKEY BWHDROKFUHTORW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000401; Organic compounds; Organophosphorus compounds; Organic phosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012624.txt b/BAFG/MSBNK-BAFG-CSL23111012624.txt index a922c89af62..d08cb6b19a3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012624.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012624.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)P(C(C)(C)C)C(C)(C)C CH$IUPAC: InChI=1S/C12H27P/c1-10(2,3)13(11(4,5)6)12(7,8)9/h1-9H3 CH$LINK: CAS 13716-12-6 CH$LINK: INCHIKEY BWHDROKFUHTORW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000401; Organic compounds; Organophosphorus compounds; Organic phosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012625.txt b/BAFG/MSBNK-BAFG-CSL23111012625.txt index 17063395544..cd642e34234 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012625.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012625.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)P(C(C)(C)C)C(C)(C)C CH$IUPAC: InChI=1S/C12H27P/c1-10(2,3)13(11(4,5)6)12(7,8)9/h1-9H3 CH$LINK: CAS 13716-12-6 CH$LINK: INCHIKEY BWHDROKFUHTORW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000401; Organic compounds; Organophosphorus compounds; Organic phosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012626.txt b/BAFG/MSBNK-BAFG-CSL23111012626.txt index 488018addc6..4451e964cf8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012626.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012626.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)P(C(C)(C)C)C(C)(C)C CH$IUPAC: InChI=1S/C12H27P/c1-10(2,3)13(11(4,5)6)12(7,8)9/h1-9H3 CH$LINK: CAS 13716-12-6 CH$LINK: INCHIKEY BWHDROKFUHTORW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000401; Organic compounds; Organophosphorus compounds; Organic phosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012627.txt b/BAFG/MSBNK-BAFG-CSL23111012627.txt index df416a70834..978defadb33 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012627.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012627.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)P(C(C)(C)C)C(C)(C)C CH$IUPAC: InChI=1S/C12H27P/c1-10(2,3)13(11(4,5)6)12(7,8)9/h1-9H3 CH$LINK: CAS 13716-12-6 CH$LINK: INCHIKEY BWHDROKFUHTORW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000401; Organic compounds; Organophosphorus compounds; Organic phosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012628.txt b/BAFG/MSBNK-BAFG-CSL23111012628.txt index c64863a5c77..2e3ceb0c41b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012628.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012628.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)P(C(C)(C)C)C(C)(C)C CH$IUPAC: InChI=1S/C12H27P/c1-10(2,3)13(11(4,5)6)12(7,8)9/h1-9H3 CH$LINK: CAS 13716-12-6 CH$LINK: INCHIKEY BWHDROKFUHTORW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000401; Organic compounds; Organophosphorus compounds; Organic phosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012629.txt b/BAFG/MSBNK-BAFG-CSL23111012629.txt index 254f491cdf5..daed9e559d1 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012629.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012629.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)P(C(C)(C)C)C(C)(C)C CH$IUPAC: InChI=1S/C12H27P/c1-10(2,3)13(11(4,5)6)12(7,8)9/h1-9H3 CH$LINK: CAS 13716-12-6 CH$LINK: INCHIKEY BWHDROKFUHTORW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000401; Organic compounds; Organophosphorus compounds; Organic phosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012630.txt b/BAFG/MSBNK-BAFG-CSL23111012630.txt index 40c9cf4a59b..74a309f5cf7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012630.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012630.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)P(C(C)(C)C)C(C)(C)C CH$IUPAC: InChI=1S/C12H27P/c1-10(2,3)13(11(4,5)6)12(7,8)9/h1-9H3 CH$LINK: CAS 13716-12-6 CH$LINK: INCHIKEY BWHDROKFUHTORW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000401; Organic compounds; Organophosphorus compounds; Organic phosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012631.txt b/BAFG/MSBNK-BAFG-CSL23111012631.txt index 969c59ec205..d62d20d28ff 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012631.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012631.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)P(C(C)(C)C)C(C)(C)C CH$IUPAC: InChI=1S/C12H27P/c1-10(2,3)13(11(4,5)6)12(7,8)9/h1-9H3 CH$LINK: CAS 13716-12-6 CH$LINK: INCHIKEY BWHDROKFUHTORW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000401; Organic compounds; Organophosphorus compounds; Organic phosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012632.txt b/BAFG/MSBNK-BAFG-CSL23111012632.txt index aaa88983b81..efa23e648bf 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012632.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012632.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)P(C(C)(C)C)C(C)(C)C CH$IUPAC: InChI=1S/C12H27P/c1-10(2,3)13(11(4,5)6)12(7,8)9/h1-9H3 CH$LINK: CAS 13716-12-6 CH$LINK: INCHIKEY BWHDROKFUHTORW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000401; Organic compounds; Organophosphorus compounds; Organic phosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012633.txt b/BAFG/MSBNK-BAFG-CSL23111012633.txt index f5aa03fde3a..88443be01ac 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012633.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012633.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)P(C(C)(C)C)C(C)(C)C CH$IUPAC: InChI=1S/C12H27P/c1-10(2,3)13(11(4,5)6)12(7,8)9/h1-9H3 CH$LINK: CAS 13716-12-6 CH$LINK: INCHIKEY BWHDROKFUHTORW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000401; Organic compounds; Organophosphorus compounds; Organic phosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012634.txt b/BAFG/MSBNK-BAFG-CSL23111012634.txt index 50c5fb76809..e66b2d3a1ea 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012634.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012634.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)P(C(C)(C)C)C(C)(C)C CH$IUPAC: InChI=1S/C12H27P/c1-10(2,3)13(11(4,5)6)12(7,8)9/h1-9H3 CH$LINK: CAS 13716-12-6 CH$LINK: INCHIKEY BWHDROKFUHTORW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000401; Organic compounds; Organophosphorus compounds; Organic phosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012635.txt b/BAFG/MSBNK-BAFG-CSL23111012635.txt index 0e6e15b467a..049e03740e0 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012635.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012635.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)P(C(C)(C)C)C(C)(C)C CH$IUPAC: InChI=1S/C12H27P/c1-10(2,3)13(11(4,5)6)12(7,8)9/h1-9H3 CH$LINK: CAS 13716-12-6 CH$LINK: INCHIKEY BWHDROKFUHTORW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000401; Organic compounds; Organophosphorus compounds; Organic phosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012636.txt b/BAFG/MSBNK-BAFG-CSL23111012636.txt index 4106babda7b..3df0000d86c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012636.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012636.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)P(C(C)(C)C)C(C)(C)C CH$IUPAC: InChI=1S/C12H27P/c1-10(2,3)13(11(4,5)6)12(7,8)9/h1-9H3 CH$LINK: CAS 13716-12-6 CH$LINK: INCHIKEY BWHDROKFUHTORW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000401; Organic compounds; Organophosphorus compounds; Organic phosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012637.txt b/BAFG/MSBNK-BAFG-CSL23111012637.txt index 389133962f5..5ba94199636 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012637.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012637.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC1=NN(C2=C1NC(=NC2=O)C3=C(C=CC(=C3)S(=O)(=O)N4CCN(CC4)C)OCC)C CH$IUPAC: InChI=1S/C22H30N6O4S/c1-5-7-17-19-20(27(4)25-17)22(29)24-21(23-19)16-14-15(8-9-18(16)32-6-2)33(30,31)28-12-10-26(3)11-13-28/h8-9,14H,5-7,10-13H2,1-4H3,(H,23,24,29) CH$LINK: CAS 139755-83-2 CH$LINK: INCHIKEY BNRNXUUZRGQAQC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012638.txt b/BAFG/MSBNK-BAFG-CSL23111012638.txt index d3aa408e037..edd85c8642b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012638.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012638.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC1=NN(C2=C1NC(=NC2=O)C3=C(C=CC(=C3)S(=O)(=O)N4CCN(CC4)C)OCC)C CH$IUPAC: InChI=1S/C22H30N6O4S/c1-5-7-17-19-20(27(4)25-17)22(29)24-21(23-19)16-14-15(8-9-18(16)32-6-2)33(30,31)28-12-10-26(3)11-13-28/h8-9,14H,5-7,10-13H2,1-4H3,(H,23,24,29) CH$LINK: CAS 139755-83-2 CH$LINK: INCHIKEY BNRNXUUZRGQAQC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012639.txt b/BAFG/MSBNK-BAFG-CSL23111012639.txt index d486f122de8..f8bc6547e10 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012639.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012639.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC1=NN(C2=C1NC(=NC2=O)C3=C(C=CC(=C3)S(=O)(=O)N4CCN(CC4)C)OCC)C CH$IUPAC: InChI=1S/C22H30N6O4S/c1-5-7-17-19-20(27(4)25-17)22(29)24-21(23-19)16-14-15(8-9-18(16)32-6-2)33(30,31)28-12-10-26(3)11-13-28/h8-9,14H,5-7,10-13H2,1-4H3,(H,23,24,29) CH$LINK: CAS 139755-83-2 CH$LINK: INCHIKEY BNRNXUUZRGQAQC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012640.txt b/BAFG/MSBNK-BAFG-CSL23111012640.txt index 56c3e457c9f..ad3948a40fa 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012640.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012640.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC1=NN(C2=C1NC(=NC2=O)C3=C(C=CC(=C3)S(=O)(=O)N4CCN(CC4)C)OCC)C CH$IUPAC: InChI=1S/C22H30N6O4S/c1-5-7-17-19-20(27(4)25-17)22(29)24-21(23-19)16-14-15(8-9-18(16)32-6-2)33(30,31)28-12-10-26(3)11-13-28/h8-9,14H,5-7,10-13H2,1-4H3,(H,23,24,29) CH$LINK: CAS 139755-83-2 CH$LINK: INCHIKEY BNRNXUUZRGQAQC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012641.txt b/BAFG/MSBNK-BAFG-CSL23111012641.txt index 6145063a9c8..a22b5323551 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012641.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012641.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC1=NN(C2=C1NC(=NC2=O)C3=C(C=CC(=C3)S(=O)(=O)N4CCN(CC4)C)OCC)C CH$IUPAC: InChI=1S/C22H30N6O4S/c1-5-7-17-19-20(27(4)25-17)22(29)24-21(23-19)16-14-15(8-9-18(16)32-6-2)33(30,31)28-12-10-26(3)11-13-28/h8-9,14H,5-7,10-13H2,1-4H3,(H,23,24,29) CH$LINK: CAS 139755-83-2 CH$LINK: INCHIKEY BNRNXUUZRGQAQC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012642.txt b/BAFG/MSBNK-BAFG-CSL23111012642.txt index 6869b0c1f35..2a0b250cf1e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012642.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012642.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC1=NN(C2=C1NC(=NC2=O)C3=C(C=CC(=C3)S(=O)(=O)N4CCN(CC4)C)OCC)C CH$IUPAC: InChI=1S/C22H30N6O4S/c1-5-7-17-19-20(27(4)25-17)22(29)24-21(23-19)16-14-15(8-9-18(16)32-6-2)33(30,31)28-12-10-26(3)11-13-28/h8-9,14H,5-7,10-13H2,1-4H3,(H,23,24,29) CH$LINK: CAS 139755-83-2 CH$LINK: INCHIKEY BNRNXUUZRGQAQC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012643.txt b/BAFG/MSBNK-BAFG-CSL23111012643.txt index 77684e95aa3..bca2ec89b2c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012643.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012643.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC1=NN(C2=C1NC(=NC2=O)C3=C(C=CC(=C3)S(=O)(=O)N4CCN(CC4)C)OCC)C CH$IUPAC: InChI=1S/C22H30N6O4S/c1-5-7-17-19-20(27(4)25-17)22(29)24-21(23-19)16-14-15(8-9-18(16)32-6-2)33(30,31)28-12-10-26(3)11-13-28/h8-9,14H,5-7,10-13H2,1-4H3,(H,23,24,29) CH$LINK: CAS 139755-83-2 CH$LINK: INCHIKEY BNRNXUUZRGQAQC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012644.txt b/BAFG/MSBNK-BAFG-CSL23111012644.txt index 25817668d1d..adaf2ffe5d0 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012644.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012644.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC1=NN(C2=C1NC(=NC2=O)C3=C(C=CC(=C3)S(=O)(=O)N4CCN(CC4)C)OCC)C CH$IUPAC: InChI=1S/C22H30N6O4S/c1-5-7-17-19-20(27(4)25-17)22(29)24-21(23-19)16-14-15(8-9-18(16)32-6-2)33(30,31)28-12-10-26(3)11-13-28/h8-9,14H,5-7,10-13H2,1-4H3,(H,23,24,29) CH$LINK: CAS 139755-83-2 CH$LINK: INCHIKEY BNRNXUUZRGQAQC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012645.txt b/BAFG/MSBNK-BAFG-CSL23111012645.txt index 9e57acbf242..aa73cb1901c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012645.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012645.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC1=NN(C2=C1NC(=NC2=O)C3=C(C=CC(=C3)S(=O)(=O)N4CCN(CC4)C)OCC)C CH$IUPAC: InChI=1S/C22H30N6O4S/c1-5-7-17-19-20(27(4)25-17)22(29)24-21(23-19)16-14-15(8-9-18(16)32-6-2)33(30,31)28-12-10-26(3)11-13-28/h8-9,14H,5-7,10-13H2,1-4H3,(H,23,24,29) CH$LINK: CAS 139755-83-2 CH$LINK: INCHIKEY BNRNXUUZRGQAQC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012646.txt b/BAFG/MSBNK-BAFG-CSL23111012646.txt index dc2ff1c8b00..76b2db41614 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012646.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012646.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC1=NN(C2=C1NC(=NC2=O)C3=C(C=CC(=C3)S(=O)(=O)N4CCN(CC4)C)OCC)C CH$IUPAC: InChI=1S/C22H30N6O4S/c1-5-7-17-19-20(27(4)25-17)22(29)24-21(23-19)16-14-15(8-9-18(16)32-6-2)33(30,31)28-12-10-26(3)11-13-28/h8-9,14H,5-7,10-13H2,1-4H3,(H,23,24,29) CH$LINK: CAS 139755-83-2 CH$LINK: INCHIKEY BNRNXUUZRGQAQC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012647.txt b/BAFG/MSBNK-BAFG-CSL23111012647.txt index 25b2cbc7a73..81d2c35c320 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012647.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012647.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC1=NN(C2=C1NC(=NC2=O)C3=C(C=CC(=C3)S(=O)(=O)N4CCN(CC4)C)OCC)C CH$IUPAC: InChI=1S/C22H30N6O4S/c1-5-7-17-19-20(27(4)25-17)22(29)24-21(23-19)16-14-15(8-9-18(16)32-6-2)33(30,31)28-12-10-26(3)11-13-28/h8-9,14H,5-7,10-13H2,1-4H3,(H,23,24,29) CH$LINK: CAS 139755-83-2 CH$LINK: INCHIKEY BNRNXUUZRGQAQC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012648.txt b/BAFG/MSBNK-BAFG-CSL23111012648.txt index 59d4d539f7d..fc7c2356512 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012648.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012648.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC1=NN(C2=C1NC(=NC2=O)C3=C(C=CC(=C3)S(=O)(=O)N4CCN(CC4)C)OCC)C CH$IUPAC: InChI=1S/C22H30N6O4S/c1-5-7-17-19-20(27(4)25-17)22(29)24-21(23-19)16-14-15(8-9-18(16)32-6-2)33(30,31)28-12-10-26(3)11-13-28/h8-9,14H,5-7,10-13H2,1-4H3,(H,23,24,29) CH$LINK: CAS 139755-83-2 CH$LINK: INCHIKEY BNRNXUUZRGQAQC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012649.txt b/BAFG/MSBNK-BAFG-CSL23111012649.txt index 85a5373ddb5..c3d24f44dc1 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012649.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012649.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC1=NN(C2=C1NC(=NC2=O)C3=C(C=CC(=C3)S(=O)(=O)N4CCN(CC4)C)OCC)C CH$IUPAC: InChI=1S/C22H30N6O4S/c1-5-7-17-19-20(27(4)25-17)22(29)24-21(23-19)16-14-15(8-9-18(16)32-6-2)33(30,31)28-12-10-26(3)11-13-28/h8-9,14H,5-7,10-13H2,1-4H3,(H,23,24,29) CH$LINK: CAS 139755-83-2 CH$LINK: INCHIKEY BNRNXUUZRGQAQC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012650.txt b/BAFG/MSBNK-BAFG-CSL23111012650.txt index 69a3f242d00..76fa8c0755d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012650.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012650.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC1=NN(C2=C1NC(=NC2=O)C3=C(C=CC(=C3)S(=O)(=O)N4CCN(CC4)C)OCC)C CH$IUPAC: InChI=1S/C22H30N6O4S/c1-5-7-17-19-20(27(4)25-17)22(29)24-21(23-19)16-14-15(8-9-18(16)32-6-2)33(30,31)28-12-10-26(3)11-13-28/h8-9,14H,5-7,10-13H2,1-4H3,(H,23,24,29) CH$LINK: CAS 139755-83-2 CH$LINK: INCHIKEY BNRNXUUZRGQAQC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012651.txt b/BAFG/MSBNK-BAFG-CSL23111012651.txt index 7ea59f76a01..5b3bf327dea 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012651.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012651.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC1=NN(C2=C1NC(=NC2=O)C3=C(C=CC(=C3)S(=O)(=O)N4CCN(CC4)C)OCC)C CH$IUPAC: InChI=1S/C22H30N6O4S/c1-5-7-17-19-20(27(4)25-17)22(29)24-21(23-19)16-14-15(8-9-18(16)32-6-2)33(30,31)28-12-10-26(3)11-13-28/h8-9,14H,5-7,10-13H2,1-4H3,(H,23,24,29) CH$LINK: CAS 139755-83-2 CH$LINK: INCHIKEY BNRNXUUZRGQAQC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012652.txt b/BAFG/MSBNK-BAFG-CSL23111012652.txt index cee2e253895..efac3bf2f63 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012652.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012652.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC1=NN(C2=C1NC(=NC2=O)C3=C(C=CC(=C3)S(=O)(=O)N4CCN(CC4)C)OCC)C CH$IUPAC: InChI=1S/C22H30N6O4S/c1-5-7-17-19-20(27(4)25-17)22(29)24-21(23-19)16-14-15(8-9-18(16)32-6-2)33(30,31)28-12-10-26(3)11-13-28/h8-9,14H,5-7,10-13H2,1-4H3,(H,23,24,29) CH$LINK: CAS 139755-83-2 CH$LINK: INCHIKEY BNRNXUUZRGQAQC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012653.txt b/BAFG/MSBNK-BAFG-CSL23111012653.txt index 6168c77aa33..2cd59b6be7f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012653.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012653.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)NN=C3C=CC(=O)C(=C3)C(=O)O CH$IUPAC: InChI=1S/C18H14N4O5S/c23-16-9-6-13(11-15(16)18(24)25)21-20-12-4-7-14(8-5-12)28(26,27)22-17-3-1-2-10-19-17/h1-11,20H,(H,19,22)(H,24,25) CH$LINK: CAS 599-79-1 CH$LINK: INCHIKEY OQANPHBRHBJGNZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012654.txt b/BAFG/MSBNK-BAFG-CSL23111012654.txt index 0ee83c62f9b..ec71b35abd1 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012654.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012654.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)NN=C3C=CC(=O)C(=C3)C(=O)O CH$IUPAC: InChI=1S/C18H14N4O5S/c23-16-9-6-13(11-15(16)18(24)25)21-20-12-4-7-14(8-5-12)28(26,27)22-17-3-1-2-10-19-17/h1-11,20H,(H,19,22)(H,24,25) CH$LINK: CAS 599-79-1 CH$LINK: INCHIKEY OQANPHBRHBJGNZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012655.txt b/BAFG/MSBNK-BAFG-CSL23111012655.txt index f6aab1da1a3..92fbbb1f50e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012655.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012655.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)NN=C3C=CC(=O)C(=C3)C(=O)O CH$IUPAC: InChI=1S/C18H14N4O5S/c23-16-9-6-13(11-15(16)18(24)25)21-20-12-4-7-14(8-5-12)28(26,27)22-17-3-1-2-10-19-17/h1-11,20H,(H,19,22)(H,24,25) CH$LINK: CAS 599-79-1 CH$LINK: INCHIKEY OQANPHBRHBJGNZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012656.txt b/BAFG/MSBNK-BAFG-CSL23111012656.txt index 6fe4dd3fa8d..13177369ece 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012656.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012656.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)NN=C3C=CC(=O)C(=C3)C(=O)O CH$IUPAC: InChI=1S/C18H14N4O5S/c23-16-9-6-13(11-15(16)18(24)25)21-20-12-4-7-14(8-5-12)28(26,27)22-17-3-1-2-10-19-17/h1-11,20H,(H,19,22)(H,24,25) CH$LINK: CAS 599-79-1 CH$LINK: INCHIKEY OQANPHBRHBJGNZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012657.txt b/BAFG/MSBNK-BAFG-CSL23111012657.txt index 4dfa9b83a2c..2b2e14f781c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012657.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012657.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)NN=C3C=CC(=O)C(=C3)C(=O)O CH$IUPAC: InChI=1S/C18H14N4O5S/c23-16-9-6-13(11-15(16)18(24)25)21-20-12-4-7-14(8-5-12)28(26,27)22-17-3-1-2-10-19-17/h1-11,20H,(H,19,22)(H,24,25) CH$LINK: CAS 599-79-1 CH$LINK: INCHIKEY OQANPHBRHBJGNZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012658.txt b/BAFG/MSBNK-BAFG-CSL23111012658.txt index c4f9240bdc1..13032fa65c3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012658.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012658.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)NN=C3C=CC(=O)C(=C3)C(=O)O CH$IUPAC: InChI=1S/C18H14N4O5S/c23-16-9-6-13(11-15(16)18(24)25)21-20-12-4-7-14(8-5-12)28(26,27)22-17-3-1-2-10-19-17/h1-11,20H,(H,19,22)(H,24,25) CH$LINK: CAS 599-79-1 CH$LINK: INCHIKEY OQANPHBRHBJGNZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012659.txt b/BAFG/MSBNK-BAFG-CSL23111012659.txt index 4b63315ebd8..ae0440e0c89 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012659.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012659.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)NN=C3C=CC(=O)C(=C3)C(=O)O CH$IUPAC: InChI=1S/C18H14N4O5S/c23-16-9-6-13(11-15(16)18(24)25)21-20-12-4-7-14(8-5-12)28(26,27)22-17-3-1-2-10-19-17/h1-11,20H,(H,19,22)(H,24,25) CH$LINK: CAS 599-79-1 CH$LINK: INCHIKEY OQANPHBRHBJGNZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012660.txt b/BAFG/MSBNK-BAFG-CSL23111012660.txt index a8105c49dde..66cccc7ee23 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012660.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012660.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)NN=C3C=CC(=O)C(=C3)C(=O)O CH$IUPAC: InChI=1S/C18H14N4O5S/c23-16-9-6-13(11-15(16)18(24)25)21-20-12-4-7-14(8-5-12)28(26,27)22-17-3-1-2-10-19-17/h1-11,20H,(H,19,22)(H,24,25) CH$LINK: CAS 599-79-1 CH$LINK: INCHIKEY OQANPHBRHBJGNZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012661.txt b/BAFG/MSBNK-BAFG-CSL23111012661.txt index cb1f0d73af8..551702f1683 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012661.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012661.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)NN=C3C=CC(=O)C(=C3)C(=O)O CH$IUPAC: InChI=1S/C18H14N4O5S/c23-16-9-6-13(11-15(16)18(24)25)21-20-12-4-7-14(8-5-12)28(26,27)22-17-3-1-2-10-19-17/h1-11,20H,(H,19,22)(H,24,25) CH$LINK: CAS 599-79-1 CH$LINK: INCHIKEY OQANPHBRHBJGNZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012662.txt b/BAFG/MSBNK-BAFG-CSL23111012662.txt index 16bcede9a3c..a6a313343f4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012662.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012662.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)NN=C3C=CC(=O)C(=C3)C(=O)O CH$IUPAC: InChI=1S/C18H14N4O5S/c23-16-9-6-13(11-15(16)18(24)25)21-20-12-4-7-14(8-5-12)28(26,27)22-17-3-1-2-10-19-17/h1-11,20H,(H,19,22)(H,24,25) CH$LINK: CAS 599-79-1 CH$LINK: INCHIKEY OQANPHBRHBJGNZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012663.txt b/BAFG/MSBNK-BAFG-CSL23111012663.txt index dcc22eb3954..b06e02b2036 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012663.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012663.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)NN=C3C=CC(=O)C(=C3)C(=O)O CH$IUPAC: InChI=1S/C18H14N4O5S/c23-16-9-6-13(11-15(16)18(24)25)21-20-12-4-7-14(8-5-12)28(26,27)22-17-3-1-2-10-19-17/h1-11,20H,(H,19,22)(H,24,25) CH$LINK: CAS 599-79-1 CH$LINK: INCHIKEY OQANPHBRHBJGNZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012664.txt b/BAFG/MSBNK-BAFG-CSL23111012664.txt index 89e010d8472..b944382ca39 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012664.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012664.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)NN=C3C=CC(=O)C(=C3)C(=O)O CH$IUPAC: InChI=1S/C18H14N4O5S/c23-16-9-6-13(11-15(16)18(24)25)21-20-12-4-7-14(8-5-12)28(26,27)22-17-3-1-2-10-19-17/h1-11,20H,(H,19,22)(H,24,25) CH$LINK: CAS 599-79-1 CH$LINK: INCHIKEY OQANPHBRHBJGNZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012665.txt b/BAFG/MSBNK-BAFG-CSL23111012665.txt index 8f7b5f09d39..57263e3556f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012665.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012665.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)NN=C3C=CC(=O)C(=C3)C(=O)O CH$IUPAC: InChI=1S/C18H14N4O5S/c23-16-9-6-13(11-15(16)18(24)25)21-20-12-4-7-14(8-5-12)28(26,27)22-17-3-1-2-10-19-17/h1-11,20H,(H,19,22)(H,24,25) CH$LINK: CAS 599-79-1 CH$LINK: INCHIKEY OQANPHBRHBJGNZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012666.txt b/BAFG/MSBNK-BAFG-CSL23111012666.txt index e4bb324ea26..b948a68a16d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012666.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012666.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)NN=C3C=CC(=O)C(=C3)C(=O)O CH$IUPAC: InChI=1S/C18H14N4O5S/c23-16-9-6-13(11-15(16)18(24)25)21-20-12-4-7-14(8-5-12)28(26,27)22-17-3-1-2-10-19-17/h1-11,20H,(H,19,22)(H,24,25) CH$LINK: CAS 599-79-1 CH$LINK: INCHIKEY OQANPHBRHBJGNZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012667.txt b/BAFG/MSBNK-BAFG-CSL23111012667.txt index 3c3bebc8a63..a44e2dcd541 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012667.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012667.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)NN=C3C=CC(=O)C(=C3)C(=O)O CH$IUPAC: InChI=1S/C18H14N4O5S/c23-16-9-6-13(11-15(16)18(24)25)21-20-12-4-7-14(8-5-12)28(26,27)22-17-3-1-2-10-19-17/h1-11,20H,(H,19,22)(H,24,25) CH$LINK: CAS 599-79-1 CH$LINK: INCHIKEY OQANPHBRHBJGNZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012668.txt b/BAFG/MSBNK-BAFG-CSL23111012668.txt index cffb1f9b518..814504c0a5c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012668.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012668.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)NN=C3C=CC(=O)C(=C3)C(=O)O CH$IUPAC: InChI=1S/C18H14N4O5S/c23-16-9-6-13(11-15(16)18(24)25)21-20-12-4-7-14(8-5-12)28(26,27)22-17-3-1-2-10-19-17/h1-11,20H,(H,19,22)(H,24,25) CH$LINK: CAS 599-79-1 CH$LINK: INCHIKEY OQANPHBRHBJGNZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012669.txt b/BAFG/MSBNK-BAFG-CSL23111012669.txt index 951c5880a31..b28594f47b6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012669.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012669.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)C1=CC=C(C=C1)O CH$IUPAC: InChI=1S/C8H8O3/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5,9H,1H3 CH$LINK: CAS 99-76-3 CH$LINK: INCHIKEY LXCFILQKKLGQFO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012670.txt b/BAFG/MSBNK-BAFG-CSL23111012670.txt index bd66490699f..fef2cb2e8a2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012670.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012670.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)C1=CC=C(C=C1)O CH$IUPAC: InChI=1S/C8H8O3/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5,9H,1H3 CH$LINK: CAS 99-76-3 CH$LINK: INCHIKEY LXCFILQKKLGQFO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012671.txt b/BAFG/MSBNK-BAFG-CSL23111012671.txt index 8d7addf4f96..4e14c987b25 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012671.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012671.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)C1=CC=C(C=C1)O CH$IUPAC: InChI=1S/C8H8O3/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5,9H,1H3 CH$LINK: CAS 99-76-3 CH$LINK: INCHIKEY LXCFILQKKLGQFO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012672.txt b/BAFG/MSBNK-BAFG-CSL23111012672.txt index 07ee7f4e742..a4cda36e61b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012672.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012672.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)C1=CC=C(C=C1)O CH$IUPAC: InChI=1S/C8H8O3/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5,9H,1H3 CH$LINK: CAS 99-76-3 CH$LINK: INCHIKEY LXCFILQKKLGQFO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012673.txt b/BAFG/MSBNK-BAFG-CSL23111012673.txt index eca243406f8..871d23caab7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012673.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012673.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)C1=CC=C(C=C1)O CH$IUPAC: InChI=1S/C8H8O3/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5,9H,1H3 CH$LINK: CAS 99-76-3 CH$LINK: INCHIKEY LXCFILQKKLGQFO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012674.txt b/BAFG/MSBNK-BAFG-CSL23111012674.txt index d2457ae3773..b1c91862d53 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012674.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012674.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)C1=CC=C(C=C1)O CH$IUPAC: InChI=1S/C8H8O3/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5,9H,1H3 CH$LINK: CAS 99-76-3 CH$LINK: INCHIKEY LXCFILQKKLGQFO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012675.txt b/BAFG/MSBNK-BAFG-CSL23111012675.txt index 780a48fcd1b..278fb32a4e0 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012675.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012675.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)C1=CC=C(C=C1)O CH$IUPAC: InChI=1S/C8H8O3/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5,9H,1H3 CH$LINK: CAS 99-76-3 CH$LINK: INCHIKEY LXCFILQKKLGQFO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012676.txt b/BAFG/MSBNK-BAFG-CSL23111012676.txt index 82e4f49b5a8..fec6d773083 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012676.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012676.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)C1=CC=C(C=C1)O CH$IUPAC: InChI=1S/C8H8O3/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5,9H,1H3 CH$LINK: CAS 99-76-3 CH$LINK: INCHIKEY LXCFILQKKLGQFO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012677.txt b/BAFG/MSBNK-BAFG-CSL23111012677.txt index 6295c53a0da..47158484702 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012677.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012677.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)C1=CC=C(C=C1)S(=O)(=O)NC2=C(C(=NC(=N2)C3=NC=CC=N3)OCCO)OC4=CC CH$IUPAC: InChI=1S/C27H29N5O6S/c1-27(2,3)18-10-12-19(13-11-18)39(34,35)32-23-22(38-21-9-6-5-8-20(21)36-4)26(37-17-16-33)31-25(30-23)24-28-14-7-15-29-24/h5-15,33H,16-17H2,1-4H3,(H,30,31,32) CH$LINK: CAS 147536-97-8 CH$LINK: INCHIKEY GJPICJJJRGTNOD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000075; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrimidines and pyrimidine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012678.txt b/BAFG/MSBNK-BAFG-CSL23111012678.txt index 17ec15cd60e..c6b5ea9fd81 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012678.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012678.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)C1=CC=C(C=C1)S(=O)(=O)NC2=C(C(=NC(=N2)C3=NC=CC=N3)OCCO)OC4=CC CH$IUPAC: InChI=1S/C27H29N5O6S/c1-27(2,3)18-10-12-19(13-11-18)39(34,35)32-23-22(38-21-9-6-5-8-20(21)36-4)26(37-17-16-33)31-25(30-23)24-28-14-7-15-29-24/h5-15,33H,16-17H2,1-4H3,(H,30,31,32) CH$LINK: CAS 147536-97-8 CH$LINK: INCHIKEY GJPICJJJRGTNOD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000075; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrimidines and pyrimidine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012679.txt b/BAFG/MSBNK-BAFG-CSL23111012679.txt index 2b0faa13df4..95929036ec1 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012679.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012679.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)C1=CC=C(C=C1)S(=O)(=O)NC2=C(C(=NC(=N2)C3=NC=CC=N3)OCCO)OC4=CC CH$IUPAC: InChI=1S/C27H29N5O6S/c1-27(2,3)18-10-12-19(13-11-18)39(34,35)32-23-22(38-21-9-6-5-8-20(21)36-4)26(37-17-16-33)31-25(30-23)24-28-14-7-15-29-24/h5-15,33H,16-17H2,1-4H3,(H,30,31,32) CH$LINK: CAS 147536-97-8 CH$LINK: INCHIKEY GJPICJJJRGTNOD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000075; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrimidines and pyrimidine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012680.txt b/BAFG/MSBNK-BAFG-CSL23111012680.txt index d7b65557d40..e9bd8f2e93e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012680.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012680.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)C1=CC=C(C=C1)S(=O)(=O)NC2=C(C(=NC(=N2)C3=NC=CC=N3)OCCO)OC4=CC CH$IUPAC: InChI=1S/C27H29N5O6S/c1-27(2,3)18-10-12-19(13-11-18)39(34,35)32-23-22(38-21-9-6-5-8-20(21)36-4)26(37-17-16-33)31-25(30-23)24-28-14-7-15-29-24/h5-15,33H,16-17H2,1-4H3,(H,30,31,32) CH$LINK: CAS 147536-97-8 CH$LINK: INCHIKEY GJPICJJJRGTNOD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000075; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrimidines and pyrimidine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012681.txt b/BAFG/MSBNK-BAFG-CSL23111012681.txt index cfe0c25cf05..ba81b07814f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012681.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012681.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)C1=CC=C(C=C1)S(=O)(=O)NC2=C(C(=NC(=N2)C3=NC=CC=N3)OCCO)OC4=CC CH$IUPAC: InChI=1S/C27H29N5O6S/c1-27(2,3)18-10-12-19(13-11-18)39(34,35)32-23-22(38-21-9-6-5-8-20(21)36-4)26(37-17-16-33)31-25(30-23)24-28-14-7-15-29-24/h5-15,33H,16-17H2,1-4H3,(H,30,31,32) CH$LINK: CAS 147536-97-8 CH$LINK: INCHIKEY GJPICJJJRGTNOD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000075; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrimidines and pyrimidine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012682.txt b/BAFG/MSBNK-BAFG-CSL23111012682.txt index 0cd7363d900..83e7a6eef14 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012682.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012682.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)C1=CC=C(C=C1)S(=O)(=O)NC2=C(C(=NC(=N2)C3=NC=CC=N3)OCCO)OC4=CC CH$IUPAC: InChI=1S/C27H29N5O6S/c1-27(2,3)18-10-12-19(13-11-18)39(34,35)32-23-22(38-21-9-6-5-8-20(21)36-4)26(37-17-16-33)31-25(30-23)24-28-14-7-15-29-24/h5-15,33H,16-17H2,1-4H3,(H,30,31,32) CH$LINK: CAS 147536-97-8 CH$LINK: INCHIKEY GJPICJJJRGTNOD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000075; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrimidines and pyrimidine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012683.txt b/BAFG/MSBNK-BAFG-CSL23111012683.txt index e0321618d5a..4b0387d522e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012683.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012683.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)C1=CC=C(C=C1)S(=O)(=O)NC2=C(C(=NC(=N2)C3=NC=CC=N3)OCCO)OC4=CC CH$IUPAC: InChI=1S/C27H29N5O6S/c1-27(2,3)18-10-12-19(13-11-18)39(34,35)32-23-22(38-21-9-6-5-8-20(21)36-4)26(37-17-16-33)31-25(30-23)24-28-14-7-15-29-24/h5-15,33H,16-17H2,1-4H3,(H,30,31,32) CH$LINK: CAS 147536-97-8 CH$LINK: INCHIKEY GJPICJJJRGTNOD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000075; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrimidines and pyrimidine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012684.txt b/BAFG/MSBNK-BAFG-CSL23111012684.txt index d9fac5a8014..87a6ceb317e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012684.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012684.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)C1=CC=C(C=C1)S(=O)(=O)NC2=C(C(=NC(=N2)C3=NC=CC=N3)OCCO)OC4=CC CH$IUPAC: InChI=1S/C27H29N5O6S/c1-27(2,3)18-10-12-19(13-11-18)39(34,35)32-23-22(38-21-9-6-5-8-20(21)36-4)26(37-17-16-33)31-25(30-23)24-28-14-7-15-29-24/h5-15,33H,16-17H2,1-4H3,(H,30,31,32) CH$LINK: CAS 147536-97-8 CH$LINK: INCHIKEY GJPICJJJRGTNOD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000075; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrimidines and pyrimidine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012685.txt b/BAFG/MSBNK-BAFG-CSL23111012685.txt index bcd1ff67da2..c216a08e771 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012685.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012685.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)C1=CC=C(C=C1)S(=O)(=O)NC2=C(C(=NC(=N2)C3=NC=CC=N3)OCCO)OC4=CC CH$IUPAC: InChI=1S/C27H29N5O6S/c1-27(2,3)18-10-12-19(13-11-18)39(34,35)32-23-22(38-21-9-6-5-8-20(21)36-4)26(37-17-16-33)31-25(30-23)24-28-14-7-15-29-24/h5-15,33H,16-17H2,1-4H3,(H,30,31,32) CH$LINK: CAS 147536-97-8 CH$LINK: INCHIKEY GJPICJJJRGTNOD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000075; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrimidines and pyrimidine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012686.txt b/BAFG/MSBNK-BAFG-CSL23111012686.txt index f6e898eaef3..5a7094d8067 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012686.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012686.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)C1=CC=C(C=C1)S(=O)(=O)NC2=C(C(=NC(=N2)C3=NC=CC=N3)OCCO)OC4=CC CH$IUPAC: InChI=1S/C27H29N5O6S/c1-27(2,3)18-10-12-19(13-11-18)39(34,35)32-23-22(38-21-9-6-5-8-20(21)36-4)26(37-17-16-33)31-25(30-23)24-28-14-7-15-29-24/h5-15,33H,16-17H2,1-4H3,(H,30,31,32) CH$LINK: CAS 147536-97-8 CH$LINK: INCHIKEY GJPICJJJRGTNOD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000075; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrimidines and pyrimidine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012687.txt b/BAFG/MSBNK-BAFG-CSL23111012687.txt index 3552912a480..c8d447ba4d0 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012687.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012687.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)C1=CC=C(C=C1)S(=O)(=O)NC2=C(C(=NC(=N2)C3=NC=CC=N3)OCCO)OC4=CC CH$IUPAC: InChI=1S/C27H29N5O6S/c1-27(2,3)18-10-12-19(13-11-18)39(34,35)32-23-22(38-21-9-6-5-8-20(21)36-4)26(37-17-16-33)31-25(30-23)24-28-14-7-15-29-24/h5-15,33H,16-17H2,1-4H3,(H,30,31,32) CH$LINK: CAS 147536-97-8 CH$LINK: INCHIKEY GJPICJJJRGTNOD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000075; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrimidines and pyrimidine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012688.txt b/BAFG/MSBNK-BAFG-CSL23111012688.txt index 313c1f4eaf9..6d5af3a2eba 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012688.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012688.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)C1=CC=C(C=C1)S(=O)(=O)NC2=C(C(=NC(=N2)C3=NC=CC=N3)OCCO)OC4=CC CH$IUPAC: InChI=1S/C27H29N5O6S/c1-27(2,3)18-10-12-19(13-11-18)39(34,35)32-23-22(38-21-9-6-5-8-20(21)36-4)26(37-17-16-33)31-25(30-23)24-28-14-7-15-29-24/h5-15,33H,16-17H2,1-4H3,(H,30,31,32) CH$LINK: CAS 147536-97-8 CH$LINK: INCHIKEY GJPICJJJRGTNOD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000075; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrimidines and pyrimidine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012689.txt b/BAFG/MSBNK-BAFG-CSL23111012689.txt index 62e45965e56..d213da24dc4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012689.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012689.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)C1=CC=C(C=C1)S(=O)(=O)NC2=C(C(=NC(=N2)C3=NC=CC=N3)OCCO)OC4=CC CH$IUPAC: InChI=1S/C27H29N5O6S/c1-27(2,3)18-10-12-19(13-11-18)39(34,35)32-23-22(38-21-9-6-5-8-20(21)36-4)26(37-17-16-33)31-25(30-23)24-28-14-7-15-29-24/h5-15,33H,16-17H2,1-4H3,(H,30,31,32) CH$LINK: CAS 147536-97-8 CH$LINK: INCHIKEY GJPICJJJRGTNOD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000075; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrimidines and pyrimidine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012690.txt b/BAFG/MSBNK-BAFG-CSL23111012690.txt index d9a4dd08181..959bb6681c7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012690.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012690.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)C1=CC=C(C=C1)S(=O)(=O)NC2=C(C(=NC(=N2)C3=NC=CC=N3)OCCO)OC4=CC CH$IUPAC: InChI=1S/C27H29N5O6S/c1-27(2,3)18-10-12-19(13-11-18)39(34,35)32-23-22(38-21-9-6-5-8-20(21)36-4)26(37-17-16-33)31-25(30-23)24-28-14-7-15-29-24/h5-15,33H,16-17H2,1-4H3,(H,30,31,32) CH$LINK: CAS 147536-97-8 CH$LINK: INCHIKEY GJPICJJJRGTNOD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000075; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrimidines and pyrimidine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012691.txt b/BAFG/MSBNK-BAFG-CSL23111012691.txt index a2ef5e7d47b..d30182da092 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012691.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012691.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)C1=CC=C(C=C1)S(=O)(=O)NC2=C(C(=NC(=N2)C3=NC=CC=N3)OCCO)OC4=CC CH$IUPAC: InChI=1S/C27H29N5O6S/c1-27(2,3)18-10-12-19(13-11-18)39(34,35)32-23-22(38-21-9-6-5-8-20(21)36-4)26(37-17-16-33)31-25(30-23)24-28-14-7-15-29-24/h5-15,33H,16-17H2,1-4H3,(H,30,31,32) CH$LINK: CAS 147536-97-8 CH$LINK: INCHIKEY GJPICJJJRGTNOD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000075; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrimidines and pyrimidine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012692.txt b/BAFG/MSBNK-BAFG-CSL23111012692.txt index ab55c0e89a0..8b0b3374f46 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012692.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012692.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)C1=CC=C(C=C1)S(=O)(=O)NC2=C(C(=NC(=N2)C3=NC=CC=N3)OCCO)OC4=CC CH$IUPAC: InChI=1S/C27H29N5O6S/c1-27(2,3)18-10-12-19(13-11-18)39(34,35)32-23-22(38-21-9-6-5-8-20(21)36-4)26(37-17-16-33)31-25(30-23)24-28-14-7-15-29-24/h5-15,33H,16-17H2,1-4H3,(H,30,31,32) CH$LINK: CAS 147536-97-8 CH$LINK: INCHIKEY GJPICJJJRGTNOD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000075; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrimidines and pyrimidine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012693.txt b/BAFG/MSBNK-BAFG-CSL23111012693.txt index 8e828f251d1..76504fb679e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012693.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012693.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)P(=O)(O)O CH$IUPAC: InChI=1S/C6H7O3P/c7-10(8,9)6-4-2-1-3-5-6/h1-5H,(H2,7,8,9) CH$LINK: CAS 1571-33-1 CH$LINK: INCHIKEY QLZHNIAADXEJJP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012694.txt b/BAFG/MSBNK-BAFG-CSL23111012694.txt index 0298002cddc..e2fcd065a79 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012694.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012694.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)P(=O)(O)O CH$IUPAC: InChI=1S/C6H7O3P/c7-10(8,9)6-4-2-1-3-5-6/h1-5H,(H2,7,8,9) CH$LINK: CAS 1571-33-1 CH$LINK: INCHIKEY QLZHNIAADXEJJP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012695.txt b/BAFG/MSBNK-BAFG-CSL23111012695.txt index 46e53603f8f..b506975ecd2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012695.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012695.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)P(=O)(O)O CH$IUPAC: InChI=1S/C6H7O3P/c7-10(8,9)6-4-2-1-3-5-6/h1-5H,(H2,7,8,9) CH$LINK: CAS 1571-33-1 CH$LINK: INCHIKEY QLZHNIAADXEJJP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012696.txt b/BAFG/MSBNK-BAFG-CSL23111012696.txt index 9ad1a539ea8..baded1bb548 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012696.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012696.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)P(=O)(O)O CH$IUPAC: InChI=1S/C6H7O3P/c7-10(8,9)6-4-2-1-3-5-6/h1-5H,(H2,7,8,9) CH$LINK: CAS 1571-33-1 CH$LINK: INCHIKEY QLZHNIAADXEJJP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012697.txt b/BAFG/MSBNK-BAFG-CSL23111012697.txt index 9ea9bd584c0..660c48e7a98 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012697.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012697.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)P(=O)(O)O CH$IUPAC: InChI=1S/C6H7O3P/c7-10(8,9)6-4-2-1-3-5-6/h1-5H,(H2,7,8,9) CH$LINK: CAS 1571-33-1 CH$LINK: INCHIKEY QLZHNIAADXEJJP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012698.txt b/BAFG/MSBNK-BAFG-CSL23111012698.txt index e1d4f40e7b2..f009ca79bf4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012698.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012698.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)P(=O)(O)O CH$IUPAC: InChI=1S/C6H7O3P/c7-10(8,9)6-4-2-1-3-5-6/h1-5H,(H2,7,8,9) CH$LINK: CAS 1571-33-1 CH$LINK: INCHIKEY QLZHNIAADXEJJP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012699.txt b/BAFG/MSBNK-BAFG-CSL23111012699.txt index 776370df7ea..bc3c712b9e4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012699.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012699.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)P(=O)(O)O CH$IUPAC: InChI=1S/C6H7O3P/c7-10(8,9)6-4-2-1-3-5-6/h1-5H,(H2,7,8,9) CH$LINK: CAS 1571-33-1 CH$LINK: INCHIKEY QLZHNIAADXEJJP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012700.txt b/BAFG/MSBNK-BAFG-CSL23111012700.txt index b508fa51495..f2e4af1758d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012700.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012700.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(C2CC3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O CH$IUPAC: InChI=1S/C22H24N2O8/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28/h4-6,9-10,15,25-26,29,31-32H,7H2,1-3H3,(H2,23,30) CH$LINK: CAS 60-54-8 CH$LINK: INCHIKEY NWXMGUDVXFXRIG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000181; Organic compounds; Phenylpropanoids and polyketides; Tetracyclines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012701.txt b/BAFG/MSBNK-BAFG-CSL23111012701.txt index 6f5ef1510c1..5cfdc4c8b72 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012701.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012701.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(C2CC3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O CH$IUPAC: InChI=1S/C22H24N2O8/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28/h4-6,9-10,15,25-26,29,31-32H,7H2,1-3H3,(H2,23,30) CH$LINK: CAS 60-54-8 CH$LINK: INCHIKEY NWXMGUDVXFXRIG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000181; Organic compounds; Phenylpropanoids and polyketides; Tetracyclines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012702.txt b/BAFG/MSBNK-BAFG-CSL23111012702.txt index 5b82084baa2..d01bf73e09c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012702.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012702.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(C2CC3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O CH$IUPAC: InChI=1S/C22H24N2O8/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28/h4-6,9-10,15,25-26,29,31-32H,7H2,1-3H3,(H2,23,30) CH$LINK: CAS 60-54-8 CH$LINK: INCHIKEY NWXMGUDVXFXRIG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000181; Organic compounds; Phenylpropanoids and polyketides; Tetracyclines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012703.txt b/BAFG/MSBNK-BAFG-CSL23111012703.txt index 45a0f1bb05b..a85e82b3eea 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012703.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012703.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(C2CC3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O CH$IUPAC: InChI=1S/C22H24N2O8/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28/h4-6,9-10,15,25-26,29,31-32H,7H2,1-3H3,(H2,23,30) CH$LINK: CAS 60-54-8 CH$LINK: INCHIKEY NWXMGUDVXFXRIG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000181; Organic compounds; Phenylpropanoids and polyketides; Tetracyclines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012704.txt b/BAFG/MSBNK-BAFG-CSL23111012704.txt index 104dbd6e9ec..113d97f87c7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012704.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012704.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(C2CC3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O CH$IUPAC: InChI=1S/C22H24N2O8/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28/h4-6,9-10,15,25-26,29,31-32H,7H2,1-3H3,(H2,23,30) CH$LINK: CAS 60-54-8 CH$LINK: INCHIKEY NWXMGUDVXFXRIG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000181; Organic compounds; Phenylpropanoids and polyketides; Tetracyclines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012705.txt b/BAFG/MSBNK-BAFG-CSL23111012705.txt index 540b774b156..0af9e1d2879 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012705.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012705.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(C2CC3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O CH$IUPAC: InChI=1S/C22H24N2O8/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28/h4-6,9-10,15,25-26,29,31-32H,7H2,1-3H3,(H2,23,30) CH$LINK: CAS 60-54-8 CH$LINK: INCHIKEY NWXMGUDVXFXRIG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000181; Organic compounds; Phenylpropanoids and polyketides; Tetracyclines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012706.txt b/BAFG/MSBNK-BAFG-CSL23111012706.txt index 086b90223b5..47ae85e4ad8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012706.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012706.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(C2CC3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O CH$IUPAC: InChI=1S/C22H24N2O8/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28/h4-6,9-10,15,25-26,29,31-32H,7H2,1-3H3,(H2,23,30) CH$LINK: CAS 60-54-8 CH$LINK: INCHIKEY NWXMGUDVXFXRIG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000181; Organic compounds; Phenylpropanoids and polyketides; Tetracyclines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012707.txt b/BAFG/MSBNK-BAFG-CSL23111012707.txt index fa4ff79baf3..010b8149fa5 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012707.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012707.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(C2CC3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O CH$IUPAC: InChI=1S/C22H24N2O8/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28/h4-6,9-10,15,25-26,29,31-32H,7H2,1-3H3,(H2,23,30) CH$LINK: CAS 60-54-8 CH$LINK: INCHIKEY NWXMGUDVXFXRIG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000181; Organic compounds; Phenylpropanoids and polyketides; Tetracyclines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012708.txt b/BAFG/MSBNK-BAFG-CSL23111012708.txt index 38f1283d788..c6a60fb1916 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012708.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012708.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(C2CC3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O CH$IUPAC: InChI=1S/C22H24N2O8/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28/h4-6,9-10,15,25-26,29,31-32H,7H2,1-3H3,(H2,23,30) CH$LINK: CAS 60-54-8 CH$LINK: INCHIKEY NWXMGUDVXFXRIG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000181; Organic compounds; Phenylpropanoids and polyketides; Tetracyclines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012709.txt b/BAFG/MSBNK-BAFG-CSL23111012709.txt index 6311b982ca4..75451c5b0ff 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012709.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012709.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(C2CC3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O CH$IUPAC: InChI=1S/C22H24N2O8/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28/h4-6,9-10,15,25-26,29,31-32H,7H2,1-3H3,(H2,23,30) CH$LINK: CAS 60-54-8 CH$LINK: INCHIKEY NWXMGUDVXFXRIG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000181; Organic compounds; Phenylpropanoids and polyketides; Tetracyclines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012710.txt b/BAFG/MSBNK-BAFG-CSL23111012710.txt index b3b7f40bc3d..a00fcef91fc 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012710.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012710.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(C2CC3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O CH$IUPAC: InChI=1S/C22H24N2O8/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28/h4-6,9-10,15,25-26,29,31-32H,7H2,1-3H3,(H2,23,30) CH$LINK: CAS 60-54-8 CH$LINK: INCHIKEY NWXMGUDVXFXRIG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000181; Organic compounds; Phenylpropanoids and polyketides; Tetracyclines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012711.txt b/BAFG/MSBNK-BAFG-CSL23111012711.txt index a49f2100826..a034a026cf9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012711.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012711.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(C2CC3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O CH$IUPAC: InChI=1S/C22H24N2O8/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28/h4-6,9-10,15,25-26,29,31-32H,7H2,1-3H3,(H2,23,30) CH$LINK: CAS 60-54-8 CH$LINK: INCHIKEY NWXMGUDVXFXRIG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000181; Organic compounds; Phenylpropanoids and polyketides; Tetracyclines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012712.txt b/BAFG/MSBNK-BAFG-CSL23111012712.txt index 2b82b1eeece..294ec165188 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012712.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012712.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(C2CC3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O CH$IUPAC: InChI=1S/C22H24N2O8/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28/h4-6,9-10,15,25-26,29,31-32H,7H2,1-3H3,(H2,23,30) CH$LINK: CAS 60-54-8 CH$LINK: INCHIKEY NWXMGUDVXFXRIG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000181; Organic compounds; Phenylpropanoids and polyketides; Tetracyclines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012713.txt b/BAFG/MSBNK-BAFG-CSL23111012713.txt index a2e1d9d36fb..884fcc33ca1 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012713.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012713.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(C2CC3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O CH$IUPAC: InChI=1S/C22H24N2O8/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28/h4-6,9-10,15,25-26,29,31-32H,7H2,1-3H3,(H2,23,30) CH$LINK: CAS 60-54-8 CH$LINK: INCHIKEY NWXMGUDVXFXRIG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000181; Organic compounds; Phenylpropanoids and polyketides; Tetracyclines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012714.txt b/BAFG/MSBNK-BAFG-CSL23111012714.txt index 49e27b2a436..a0e2167fbcb 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012714.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012714.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(C2CC3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O CH$IUPAC: InChI=1S/C22H24N2O8/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28/h4-6,9-10,15,25-26,29,31-32H,7H2,1-3H3,(H2,23,30) CH$LINK: CAS 60-54-8 CH$LINK: INCHIKEY NWXMGUDVXFXRIG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000181; Organic compounds; Phenylpropanoids and polyketides; Tetracyclines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012715.txt b/BAFG/MSBNK-BAFG-CSL23111012715.txt index 01549b3635d..d9d1d710aad 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012715.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012715.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(C2CC3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O CH$IUPAC: InChI=1S/C22H24N2O8/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28/h4-6,9-10,15,25-26,29,31-32H,7H2,1-3H3,(H2,23,30) CH$LINK: CAS 60-54-8 CH$LINK: INCHIKEY NWXMGUDVXFXRIG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000181; Organic compounds; Phenylpropanoids and polyketides; Tetracyclines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012716.txt b/BAFG/MSBNK-BAFG-CSL23111012716.txt index 1f183f71607..c6187ab2659 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012716.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012716.txt @@ -14,6 +14,7 @@ CH$SMILES: COC(=O)C1CCC(=O)N1 CH$IUPAC: InChI=1S/C6H9NO3/c1-10-6(9)4-2-3-5(8)7-4/h4H,2-3H2,1H3,(H,7,8) CH$LINK: CAS 54571-66-3 CH$LINK: INCHIKEY HQGPKMSGXAUKHT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012717.txt b/BAFG/MSBNK-BAFG-CSL23111012717.txt index c57ac363996..cb2adaf2ceb 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012717.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012717.txt @@ -14,6 +14,7 @@ CH$SMILES: COC(=O)C1CCC(=O)N1 CH$IUPAC: InChI=1S/C6H9NO3/c1-10-6(9)4-2-3-5(8)7-4/h4H,2-3H2,1H3,(H,7,8) CH$LINK: CAS 54571-66-3 CH$LINK: INCHIKEY HQGPKMSGXAUKHT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012718.txt b/BAFG/MSBNK-BAFG-CSL23111012718.txt index fde5a1025b1..7f07c90405c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012718.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012718.txt @@ -14,6 +14,7 @@ CH$SMILES: COC(=O)C1CCC(=O)N1 CH$IUPAC: InChI=1S/C6H9NO3/c1-10-6(9)4-2-3-5(8)7-4/h4H,2-3H2,1H3,(H,7,8) CH$LINK: CAS 54571-66-3 CH$LINK: INCHIKEY HQGPKMSGXAUKHT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012719.txt b/BAFG/MSBNK-BAFG-CSL23111012719.txt index 3153806a2f8..3aefdb7551a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012719.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012719.txt @@ -14,6 +14,7 @@ CH$SMILES: COC(=O)C1CCC(=O)N1 CH$IUPAC: InChI=1S/C6H9NO3/c1-10-6(9)4-2-3-5(8)7-4/h4H,2-3H2,1H3,(H,7,8) CH$LINK: CAS 54571-66-3 CH$LINK: INCHIKEY HQGPKMSGXAUKHT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012720.txt b/BAFG/MSBNK-BAFG-CSL23111012720.txt index d0ce3568a78..d7e5200f2c3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012720.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012720.txt @@ -14,6 +14,7 @@ CH$SMILES: COC(=O)C1CCC(=O)N1 CH$IUPAC: InChI=1S/C6H9NO3/c1-10-6(9)4-2-3-5(8)7-4/h4H,2-3H2,1H3,(H,7,8) CH$LINK: CAS 54571-66-3 CH$LINK: INCHIKEY HQGPKMSGXAUKHT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012721.txt b/BAFG/MSBNK-BAFG-CSL23111012721.txt index 37581e5e1ba..59a70d47af0 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012721.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012721.txt @@ -14,6 +14,7 @@ CH$SMILES: COC(=O)C1CCC(=O)N1 CH$IUPAC: InChI=1S/C6H9NO3/c1-10-6(9)4-2-3-5(8)7-4/h4H,2-3H2,1H3,(H,7,8) CH$LINK: CAS 54571-66-3 CH$LINK: INCHIKEY HQGPKMSGXAUKHT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012722.txt b/BAFG/MSBNK-BAFG-CSL23111012722.txt index c021a137398..2b69b5d1a0b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012722.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012722.txt @@ -14,6 +14,7 @@ CH$SMILES: COC(=O)C1CCC(=O)N1 CH$IUPAC: InChI=1S/C6H9NO3/c1-10-6(9)4-2-3-5(8)7-4/h4H,2-3H2,1H3,(H,7,8) CH$LINK: CAS 54571-66-3 CH$LINK: INCHIKEY HQGPKMSGXAUKHT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012723.txt b/BAFG/MSBNK-BAFG-CSL23111012723.txt index fdae0cf50d9..4063fedb8e6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012723.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012723.txt @@ -14,6 +14,7 @@ CH$SMILES: COC(=O)C1CCC(=O)N1 CH$IUPAC: InChI=1S/C6H9NO3/c1-10-6(9)4-2-3-5(8)7-4/h4H,2-3H2,1H3,(H,7,8) CH$LINK: CAS 54571-66-3 CH$LINK: INCHIKEY HQGPKMSGXAUKHT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012724.txt b/BAFG/MSBNK-BAFG-CSL23111012724.txt index a4f8dd48b92..a28241c4bb7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012724.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012724.txt @@ -14,6 +14,7 @@ CH$SMILES: COC(=O)C1CCC(=O)N1 CH$IUPAC: InChI=1S/C6H9NO3/c1-10-6(9)4-2-3-5(8)7-4/h4H,2-3H2,1H3,(H,7,8) CH$LINK: CAS 54571-66-3 CH$LINK: INCHIKEY HQGPKMSGXAUKHT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012725.txt b/BAFG/MSBNK-BAFG-CSL23111012725.txt index 65cb0fcfcdc..8bd1b804adf 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012725.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012725.txt @@ -14,6 +14,7 @@ CH$SMILES: COC(=O)C1CCC(=O)N1 CH$IUPAC: InChI=1S/C6H9NO3/c1-10-6(9)4-2-3-5(8)7-4/h4H,2-3H2,1H3,(H,7,8) CH$LINK: CAS 54571-66-3 CH$LINK: INCHIKEY HQGPKMSGXAUKHT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012726.txt b/BAFG/MSBNK-BAFG-CSL23111012726.txt index 7045a2e441c..1a3fabcf397 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012726.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012726.txt @@ -14,6 +14,7 @@ CH$SMILES: COC(=O)C1CCC(=O)N1 CH$IUPAC: InChI=1S/C6H9NO3/c1-10-6(9)4-2-3-5(8)7-4/h4H,2-3H2,1H3,(H,7,8) CH$LINK: CAS 54571-66-3 CH$LINK: INCHIKEY HQGPKMSGXAUKHT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012727.txt b/BAFG/MSBNK-BAFG-CSL23111012727.txt index 4c2d978317c..c2fc9174a90 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012727.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012727.txt @@ -14,6 +14,7 @@ CH$SMILES: COC(=O)C1CCC(=O)N1 CH$IUPAC: InChI=1S/C6H9NO3/c1-10-6(9)4-2-3-5(8)7-4/h4H,2-3H2,1H3,(H,7,8) CH$LINK: CAS 54571-66-3 CH$LINK: INCHIKEY HQGPKMSGXAUKHT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012728.txt b/BAFG/MSBNK-BAFG-CSL23111012728.txt index 6b9373e6366..5119d287a71 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012728.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012728.txt @@ -14,6 +14,7 @@ CH$SMILES: COC(=O)C1CCC(=O)N1 CH$IUPAC: InChI=1S/C6H9NO3/c1-10-6(9)4-2-3-5(8)7-4/h4H,2-3H2,1H3,(H,7,8) CH$LINK: CAS 54571-66-3 CH$LINK: INCHIKEY HQGPKMSGXAUKHT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012729.txt b/BAFG/MSBNK-BAFG-CSL23111012729.txt index 44b27c1b697..6e919fc7440 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012729.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012729.txt @@ -14,6 +14,7 @@ CH$SMILES: COC(=O)C1CCC(=O)N1 CH$IUPAC: InChI=1S/C6H9NO3/c1-10-6(9)4-2-3-5(8)7-4/h4H,2-3H2,1H3,(H,7,8) CH$LINK: CAS 54571-66-3 CH$LINK: INCHIKEY HQGPKMSGXAUKHT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012730.txt b/BAFG/MSBNK-BAFG-CSL23111012730.txt index 114fb4d5a15..fbd9448289b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012730.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012730.txt @@ -14,6 +14,7 @@ CH$SMILES: COC(=O)C1CCC(=O)N1 CH$IUPAC: InChI=1S/C6H9NO3/c1-10-6(9)4-2-3-5(8)7-4/h4H,2-3H2,1H3,(H,7,8) CH$LINK: CAS 54571-66-3 CH$LINK: INCHIKEY HQGPKMSGXAUKHT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012731.txt b/BAFG/MSBNK-BAFG-CSL23111012731.txt index 29b73cdc355..45aa6a4e63c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012731.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012731.txt @@ -14,6 +14,7 @@ CH$SMILES: COC(=O)C1CCC(=O)N1 CH$IUPAC: InChI=1S/C6H9NO3/c1-10-6(9)4-2-3-5(8)7-4/h4H,2-3H2,1H3,(H,7,8) CH$LINK: CAS 54571-66-3 CH$LINK: INCHIKEY HQGPKMSGXAUKHT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012732.txt b/BAFG/MSBNK-BAFG-CSL23111012732.txt index 9c897e65473..5cd4058e57e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012732.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012732.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)CC(CC(=O)O)CNC CH$IUPAC: InChI=1S/C9H19NO2/c1-7(2)4-8(6-10-3)5-9(11)12/h7-8,10H,4-6H2,1-3H3,(H,11,12) CH$LINK: CAS 1155843-61-0 CH$LINK: INCHIKEY MADUVMLGQASXOK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012733.txt b/BAFG/MSBNK-BAFG-CSL23111012733.txt index f637dac4eb9..df6308a2513 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012733.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012733.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)CC(CC(=O)O)CNC CH$IUPAC: InChI=1S/C9H19NO2/c1-7(2)4-8(6-10-3)5-9(11)12/h7-8,10H,4-6H2,1-3H3,(H,11,12) CH$LINK: CAS 1155843-61-0 CH$LINK: INCHIKEY MADUVMLGQASXOK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012734.txt b/BAFG/MSBNK-BAFG-CSL23111012734.txt index cedc6be3178..ba65625469e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012734.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012734.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)CC(CC(=O)O)CNC CH$IUPAC: InChI=1S/C9H19NO2/c1-7(2)4-8(6-10-3)5-9(11)12/h7-8,10H,4-6H2,1-3H3,(H,11,12) CH$LINK: CAS 1155843-61-0 CH$LINK: INCHIKEY MADUVMLGQASXOK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012735.txt b/BAFG/MSBNK-BAFG-CSL23111012735.txt index 49fb1f49a6d..c68be4dda7a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012735.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012735.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)CC(CC(=O)O)CNC CH$IUPAC: InChI=1S/C9H19NO2/c1-7(2)4-8(6-10-3)5-9(11)12/h7-8,10H,4-6H2,1-3H3,(H,11,12) CH$LINK: CAS 1155843-61-0 CH$LINK: INCHIKEY MADUVMLGQASXOK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012736.txt b/BAFG/MSBNK-BAFG-CSL23111012736.txt index 9e976e15d55..b506137cee2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012736.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012736.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)CC(CC(=O)O)CNC CH$IUPAC: InChI=1S/C9H19NO2/c1-7(2)4-8(6-10-3)5-9(11)12/h7-8,10H,4-6H2,1-3H3,(H,11,12) CH$LINK: CAS 1155843-61-0 CH$LINK: INCHIKEY MADUVMLGQASXOK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012737.txt b/BAFG/MSBNK-BAFG-CSL23111012737.txt index 2a877fae0c9..b65962705c4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012737.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012737.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)CC(CC(=O)O)CNC CH$IUPAC: InChI=1S/C9H19NO2/c1-7(2)4-8(6-10-3)5-9(11)12/h7-8,10H,4-6H2,1-3H3,(H,11,12) CH$LINK: CAS 1155843-61-0 CH$LINK: INCHIKEY MADUVMLGQASXOK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012738.txt b/BAFG/MSBNK-BAFG-CSL23111012738.txt index 8a23ba413c3..028b8f4f411 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012738.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012738.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)CC(CC(=O)O)CNC CH$IUPAC: InChI=1S/C9H19NO2/c1-7(2)4-8(6-10-3)5-9(11)12/h7-8,10H,4-6H2,1-3H3,(H,11,12) CH$LINK: CAS 1155843-61-0 CH$LINK: INCHIKEY MADUVMLGQASXOK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012739.txt b/BAFG/MSBNK-BAFG-CSL23111012739.txt index c530a12fcbf..8b34c4a036c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012739.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012739.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)CC(CC(=O)O)CNC CH$IUPAC: InChI=1S/C9H19NO2/c1-7(2)4-8(6-10-3)5-9(11)12/h7-8,10H,4-6H2,1-3H3,(H,11,12) CH$LINK: CAS 1155843-61-0 CH$LINK: INCHIKEY MADUVMLGQASXOK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012740.txt b/BAFG/MSBNK-BAFG-CSL23111012740.txt index 143d204e196..7b7540eec72 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012740.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012740.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)CC(CC(=O)O)CNC CH$IUPAC: InChI=1S/C9H19NO2/c1-7(2)4-8(6-10-3)5-9(11)12/h7-8,10H,4-6H2,1-3H3,(H,11,12) CH$LINK: CAS 1155843-61-0 CH$LINK: INCHIKEY MADUVMLGQASXOK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012741.txt b/BAFG/MSBNK-BAFG-CSL23111012741.txt index 854c3c9f8b8..0e90a34d71d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012741.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012741.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)CC(CC(=O)O)CNC CH$IUPAC: InChI=1S/C9H19NO2/c1-7(2)4-8(6-10-3)5-9(11)12/h7-8,10H,4-6H2,1-3H3,(H,11,12) CH$LINK: CAS 1155843-61-0 CH$LINK: INCHIKEY MADUVMLGQASXOK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012742.txt b/BAFG/MSBNK-BAFG-CSL23111012742.txt index e5076569914..7104f562aaf 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012742.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012742.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)CC(CC(=O)O)CNC CH$IUPAC: InChI=1S/C9H19NO2/c1-7(2)4-8(6-10-3)5-9(11)12/h7-8,10H,4-6H2,1-3H3,(H,11,12) CH$LINK: CAS 1155843-61-0 CH$LINK: INCHIKEY MADUVMLGQASXOK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012743.txt b/BAFG/MSBNK-BAFG-CSL23111012743.txt index 6890390a79a..33b77ab20c7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012743.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012743.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)CC(CC(=O)O)CNC CH$IUPAC: InChI=1S/C9H19NO2/c1-7(2)4-8(6-10-3)5-9(11)12/h7-8,10H,4-6H2,1-3H3,(H,11,12) CH$LINK: CAS 1155843-61-0 CH$LINK: INCHIKEY MADUVMLGQASXOK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012744.txt b/BAFG/MSBNK-BAFG-CSL23111012744.txt index 6714ffd902a..0fd57057b74 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012744.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012744.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)CC(CC(=O)O)CNC CH$IUPAC: InChI=1S/C9H19NO2/c1-7(2)4-8(6-10-3)5-9(11)12/h7-8,10H,4-6H2,1-3H3,(H,11,12) CH$LINK: CAS 1155843-61-0 CH$LINK: INCHIKEY MADUVMLGQASXOK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012745.txt b/BAFG/MSBNK-BAFG-CSL23111012745.txt index a97febc6246..1ca8288da0f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012745.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012745.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)CC(CC(=O)O)CNC CH$IUPAC: InChI=1S/C9H19NO2/c1-7(2)4-8(6-10-3)5-9(11)12/h7-8,10H,4-6H2,1-3H3,(H,11,12) CH$LINK: CAS 1155843-61-0 CH$LINK: INCHIKEY MADUVMLGQASXOK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012746.txt b/BAFG/MSBNK-BAFG-CSL23111012746.txt index 5ab071b32df..0e43b76c966 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012746.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012746.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)CC(CC(=O)O)CNC CH$IUPAC: InChI=1S/C9H19NO2/c1-7(2)4-8(6-10-3)5-9(11)12/h7-8,10H,4-6H2,1-3H3,(H,11,12) CH$LINK: CAS 1155843-61-0 CH$LINK: INCHIKEY MADUVMLGQASXOK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012747.txt b/BAFG/MSBNK-BAFG-CSL23111012747.txt index 26323ebb1a8..523cb5414a0 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012747.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012747.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)CC(CC(=O)O)CNC CH$IUPAC: InChI=1S/C9H19NO2/c1-7(2)4-8(6-10-3)5-9(11)12/h7-8,10H,4-6H2,1-3H3,(H,11,12) CH$LINK: CAS 1155843-61-0 CH$LINK: INCHIKEY MADUVMLGQASXOK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012748.txt b/BAFG/MSBNK-BAFG-CSL23111012748.txt index c4712d8dc53..ca2b7edb4e7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012748.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012748.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)C1=CC=C(C=C1)O CH$IUPAC: InChI=1S/C8H8O3/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5,9H,1H3 CH$LINK: CAS 99-76-3 CH$LINK: INCHIKEY LXCFILQKKLGQFO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012749.txt b/BAFG/MSBNK-BAFG-CSL23111012749.txt index 4c86ebf2546..b4bb5ffcc57 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012749.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012749.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)C1=CC=C(C=C1)O CH$IUPAC: InChI=1S/C8H8O3/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5,9H,1H3 CH$LINK: CAS 99-76-3 CH$LINK: INCHIKEY LXCFILQKKLGQFO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012750.txt b/BAFG/MSBNK-BAFG-CSL23111012750.txt index 5aa62855ae0..f37bfccc2c7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012750.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012750.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)C1=CC=C(C=C1)O CH$IUPAC: InChI=1S/C8H8O3/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5,9H,1H3 CH$LINK: CAS 99-76-3 CH$LINK: INCHIKEY LXCFILQKKLGQFO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012751.txt b/BAFG/MSBNK-BAFG-CSL23111012751.txt index 230c739c9f2..903e29d2247 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012751.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012751.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)C1=CC=C(C=C1)O CH$IUPAC: InChI=1S/C8H8O3/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5,9H,1H3 CH$LINK: CAS 99-76-3 CH$LINK: INCHIKEY LXCFILQKKLGQFO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012752.txt b/BAFG/MSBNK-BAFG-CSL23111012752.txt index de7453863af..751216ff9b1 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012752.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012752.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)C1=CC=C(C=C1)O CH$IUPAC: InChI=1S/C8H8O3/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5,9H,1H3 CH$LINK: CAS 99-76-3 CH$LINK: INCHIKEY LXCFILQKKLGQFO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012753.txt b/BAFG/MSBNK-BAFG-CSL23111012753.txt index 0904cfd2567..5d1e5faad9b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012753.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012753.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)C1=CC=C(C=C1)O CH$IUPAC: InChI=1S/C8H8O3/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5,9H,1H3 CH$LINK: CAS 99-76-3 CH$LINK: INCHIKEY LXCFILQKKLGQFO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012754.txt b/BAFG/MSBNK-BAFG-CSL23111012754.txt index e533bcf38f4..59c1a7cd17a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012754.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012754.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)C1=CC=C(C=C1)O CH$IUPAC: InChI=1S/C8H8O3/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5,9H,1H3 CH$LINK: CAS 99-76-3 CH$LINK: INCHIKEY LXCFILQKKLGQFO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012755.txt b/BAFG/MSBNK-BAFG-CSL23111012755.txt index e731b3956fe..4eb53597627 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012755.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012755.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)C1=CC=C(C=C1)O CH$IUPAC: InChI=1S/C8H8O3/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5,9H,1H3 CH$LINK: CAS 99-76-3 CH$LINK: INCHIKEY LXCFILQKKLGQFO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012756.txt b/BAFG/MSBNK-BAFG-CSL23111012756.txt index 93ccf113492..f2a04ddfad9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012756.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012756.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)C1=CC=C(C=C1)O CH$IUPAC: InChI=1S/C8H8O3/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5,9H,1H3 CH$LINK: CAS 99-76-3 CH$LINK: INCHIKEY LXCFILQKKLGQFO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012757.txt b/BAFG/MSBNK-BAFG-CSL23111012757.txt index 20bf650a049..6b775b33f21 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012757.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012757.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)C1=CC=C(C=C1)O CH$IUPAC: InChI=1S/C8H8O3/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5,9H,1H3 CH$LINK: CAS 99-76-3 CH$LINK: INCHIKEY LXCFILQKKLGQFO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012758.txt b/BAFG/MSBNK-BAFG-CSL23111012758.txt index 22035c2d056..9311a8c95be 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012758.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012758.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)C1=CC=C(C=C1)O CH$IUPAC: InChI=1S/C8H8O3/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5,9H,1H3 CH$LINK: CAS 99-76-3 CH$LINK: INCHIKEY LXCFILQKKLGQFO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012759.txt b/BAFG/MSBNK-BAFG-CSL23111012759.txt index 371cb47bea6..6faacd87e46 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012759.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012759.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)C1=CC=C(C=C1)O CH$IUPAC: InChI=1S/C8H8O3/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5,9H,1H3 CH$LINK: CAS 99-76-3 CH$LINK: INCHIKEY LXCFILQKKLGQFO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012760.txt b/BAFG/MSBNK-BAFG-CSL23111012760.txt index c1d0c002d6d..b3def4a7e2d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012760.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012760.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)C1=CC=C(C=C1)O CH$IUPAC: InChI=1S/C8H8O3/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5,9H,1H3 CH$LINK: CAS 99-76-3 CH$LINK: INCHIKEY LXCFILQKKLGQFO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012761.txt b/BAFG/MSBNK-BAFG-CSL23111012761.txt index bcdfec41a73..011c27af3f4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012761.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012761.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)C1=CC=C(C=C1)O CH$IUPAC: InChI=1S/C8H8O3/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5,9H,1H3 CH$LINK: CAS 99-76-3 CH$LINK: INCHIKEY LXCFILQKKLGQFO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012762.txt b/BAFG/MSBNK-BAFG-CSL23111012762.txt index f21ecc46ea6..b85f37bc3bc 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012762.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012762.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)C1=CC=C(C=C1)O CH$IUPAC: InChI=1S/C8H8O3/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5,9H,1H3 CH$LINK: CAS 99-76-3 CH$LINK: INCHIKEY LXCFILQKKLGQFO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012763.txt b/BAFG/MSBNK-BAFG-CSL23111012763.txt index a8208354673..2453ae08b86 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012763.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012763.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)C1=CC=C(C=C1)O CH$IUPAC: InChI=1S/C8H8O3/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5,9H,1H3 CH$LINK: CAS 99-76-3 CH$LINK: INCHIKEY LXCFILQKKLGQFO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012764.txt b/BAFG/MSBNK-BAFG-CSL23111012764.txt index c98e4122bea..7aef88cc168 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012764.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012764.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(C)N1C(=O)N(C=N1)C2=CC=C(C=C2)N3CCN(CC3)C4=CC=C(C=C4)OCC5COC(O5)(C CH$IUPAC: InChI=1S/C35H38Cl2N8O4/c1-3-25(2)45-34(46)44(24-40-45)29-7-5-27(6-8-29)41-14-16-42(17-15-41)28-9-11-30(12-10-28)47-19-31-20-48-35(49-31,21-43-23-38-22-39-43)32-13-4-26(36)18-33(32)37/h4-13,18,22-25,31H,3,14-17,19-21H2,1-2H3 CH$LINK: CAS 84625-61-6 CH$LINK: INCHIKEY VHVPQPYKVGDNFY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000189; Organic compounds; Organoheterocyclic compounds; Diazinanes; Piperazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012765.txt b/BAFG/MSBNK-BAFG-CSL23111012765.txt index 60404d859e6..05465869372 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012765.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012765.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(C)N1C(=O)N(C=N1)C2=CC=C(C=C2)N3CCN(CC3)C4=CC=C(C=C4)OCC5COC(O5)(C CH$IUPAC: InChI=1S/C35H38Cl2N8O4/c1-3-25(2)45-34(46)44(24-40-45)29-7-5-27(6-8-29)41-14-16-42(17-15-41)28-9-11-30(12-10-28)47-19-31-20-48-35(49-31,21-43-23-38-22-39-43)32-13-4-26(36)18-33(32)37/h4-13,18,22-25,31H,3,14-17,19-21H2,1-2H3 CH$LINK: CAS 84625-61-6 CH$LINK: INCHIKEY VHVPQPYKVGDNFY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000189; Organic compounds; Organoheterocyclic compounds; Diazinanes; Piperazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012766.txt b/BAFG/MSBNK-BAFG-CSL23111012766.txt index a153ef23fe0..830bd361d8f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012766.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012766.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(C)N1C(=O)N(C=N1)C2=CC=C(C=C2)N3CCN(CC3)C4=CC=C(C=C4)OCC5COC(O5)(C CH$IUPAC: InChI=1S/C35H38Cl2N8O4/c1-3-25(2)45-34(46)44(24-40-45)29-7-5-27(6-8-29)41-14-16-42(17-15-41)28-9-11-30(12-10-28)47-19-31-20-48-35(49-31,21-43-23-38-22-39-43)32-13-4-26(36)18-33(32)37/h4-13,18,22-25,31H,3,14-17,19-21H2,1-2H3 CH$LINK: CAS 84625-61-6 CH$LINK: INCHIKEY VHVPQPYKVGDNFY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000189; Organic compounds; Organoheterocyclic compounds; Diazinanes; Piperazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012767.txt b/BAFG/MSBNK-BAFG-CSL23111012767.txt index ff9b2a4f97c..897acb121a2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012767.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012767.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(C)N1C(=O)N(C=N1)C2=CC=C(C=C2)N3CCN(CC3)C4=CC=C(C=C4)OCC5COC(O5)(C CH$IUPAC: InChI=1S/C35H38Cl2N8O4/c1-3-25(2)45-34(46)44(24-40-45)29-7-5-27(6-8-29)41-14-16-42(17-15-41)28-9-11-30(12-10-28)47-19-31-20-48-35(49-31,21-43-23-38-22-39-43)32-13-4-26(36)18-33(32)37/h4-13,18,22-25,31H,3,14-17,19-21H2,1-2H3 CH$LINK: CAS 84625-61-6 CH$LINK: INCHIKEY VHVPQPYKVGDNFY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000189; Organic compounds; Organoheterocyclic compounds; Diazinanes; Piperazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012768.txt b/BAFG/MSBNK-BAFG-CSL23111012768.txt index c9f6ee431cb..ed211556223 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012768.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012768.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(C)N1C(=O)N(C=N1)C2=CC=C(C=C2)N3CCN(CC3)C4=CC=C(C=C4)OCC5COC(O5)(C CH$IUPAC: InChI=1S/C35H38Cl2N8O4/c1-3-25(2)45-34(46)44(24-40-45)29-7-5-27(6-8-29)41-14-16-42(17-15-41)28-9-11-30(12-10-28)47-19-31-20-48-35(49-31,21-43-23-38-22-39-43)32-13-4-26(36)18-33(32)37/h4-13,18,22-25,31H,3,14-17,19-21H2,1-2H3 CH$LINK: CAS 84625-61-6 CH$LINK: INCHIKEY VHVPQPYKVGDNFY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000189; Organic compounds; Organoheterocyclic compounds; Diazinanes; Piperazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012769.txt b/BAFG/MSBNK-BAFG-CSL23111012769.txt index da5b14c6a03..6470f13081e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012769.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012769.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(C)N1C(=O)N(C=N1)C2=CC=C(C=C2)N3CCN(CC3)C4=CC=C(C=C4)OCC5COC(O5)(C CH$IUPAC: InChI=1S/C35H38Cl2N8O4/c1-3-25(2)45-34(46)44(24-40-45)29-7-5-27(6-8-29)41-14-16-42(17-15-41)28-9-11-30(12-10-28)47-19-31-20-48-35(49-31,21-43-23-38-22-39-43)32-13-4-26(36)18-33(32)37/h4-13,18,22-25,31H,3,14-17,19-21H2,1-2H3 CH$LINK: CAS 84625-61-6 CH$LINK: INCHIKEY VHVPQPYKVGDNFY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000189; Organic compounds; Organoheterocyclic compounds; Diazinanes; Piperazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012770.txt b/BAFG/MSBNK-BAFG-CSL23111012770.txt index 6f2fc8f9413..aed262829c7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012770.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012770.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(C)N1C(=O)N(C=N1)C2=CC=C(C=C2)N3CCN(CC3)C4=CC=C(C=C4)OCC5COC(O5)(C CH$IUPAC: InChI=1S/C35H38Cl2N8O4/c1-3-25(2)45-34(46)44(24-40-45)29-7-5-27(6-8-29)41-14-16-42(17-15-41)28-9-11-30(12-10-28)47-19-31-20-48-35(49-31,21-43-23-38-22-39-43)32-13-4-26(36)18-33(32)37/h4-13,18,22-25,31H,3,14-17,19-21H2,1-2H3 CH$LINK: CAS 84625-61-6 CH$LINK: INCHIKEY VHVPQPYKVGDNFY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000189; Organic compounds; Organoheterocyclic compounds; Diazinanes; Piperazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012771.txt b/BAFG/MSBNK-BAFG-CSL23111012771.txt index 647831f5a6e..b177c2bc1d8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012771.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012771.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(C)N1C(=O)N(C=N1)C2=CC=C(C=C2)N3CCN(CC3)C4=CC=C(C=C4)OCC5COC(O5)(C CH$IUPAC: InChI=1S/C35H38Cl2N8O4/c1-3-25(2)45-34(46)44(24-40-45)29-7-5-27(6-8-29)41-14-16-42(17-15-41)28-9-11-30(12-10-28)47-19-31-20-48-35(49-31,21-43-23-38-22-39-43)32-13-4-26(36)18-33(32)37/h4-13,18,22-25,31H,3,14-17,19-21H2,1-2H3 CH$LINK: CAS 84625-61-6 CH$LINK: INCHIKEY VHVPQPYKVGDNFY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000189; Organic compounds; Organoheterocyclic compounds; Diazinanes; Piperazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012772.txt b/BAFG/MSBNK-BAFG-CSL23111012772.txt index 621487082c5..4577e982880 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012772.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012772.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(C)N1C(=O)N(C=N1)C2=CC=C(C=C2)N3CCN(CC3)C4=CC=C(C=C4)OCC5COC(O5)(C CH$IUPAC: InChI=1S/C35H38Cl2N8O4/c1-3-25(2)45-34(46)44(24-40-45)29-7-5-27(6-8-29)41-14-16-42(17-15-41)28-9-11-30(12-10-28)47-19-31-20-48-35(49-31,21-43-23-38-22-39-43)32-13-4-26(36)18-33(32)37/h4-13,18,22-25,31H,3,14-17,19-21H2,1-2H3 CH$LINK: CAS 84625-61-6 CH$LINK: INCHIKEY VHVPQPYKVGDNFY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000189; Organic compounds; Organoheterocyclic compounds; Diazinanes; Piperazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012773.txt b/BAFG/MSBNK-BAFG-CSL23111012773.txt index bc3c161f911..8578505e514 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012773.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012773.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(C)N1C(=O)N(C=N1)C2=CC=C(C=C2)N3CCN(CC3)C4=CC=C(C=C4)OCC5COC(O5)(C CH$IUPAC: InChI=1S/C35H38Cl2N8O4/c1-3-25(2)45-34(46)44(24-40-45)29-7-5-27(6-8-29)41-14-16-42(17-15-41)28-9-11-30(12-10-28)47-19-31-20-48-35(49-31,21-43-23-38-22-39-43)32-13-4-26(36)18-33(32)37/h4-13,18,22-25,31H,3,14-17,19-21H2,1-2H3 CH$LINK: CAS 84625-61-6 CH$LINK: INCHIKEY VHVPQPYKVGDNFY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000189; Organic compounds; Organoheterocyclic compounds; Diazinanes; Piperazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012774.txt b/BAFG/MSBNK-BAFG-CSL23111012774.txt index eb3a7d5772a..dd7d3d43f09 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012774.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012774.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(C)N1C(=O)N(C=N1)C2=CC=C(C=C2)N3CCN(CC3)C4=CC=C(C=C4)OCC5COC(O5)(C CH$IUPAC: InChI=1S/C35H38Cl2N8O4/c1-3-25(2)45-34(46)44(24-40-45)29-7-5-27(6-8-29)41-14-16-42(17-15-41)28-9-11-30(12-10-28)47-19-31-20-48-35(49-31,21-43-23-38-22-39-43)32-13-4-26(36)18-33(32)37/h4-13,18,22-25,31H,3,14-17,19-21H2,1-2H3 CH$LINK: CAS 84625-61-6 CH$LINK: INCHIKEY VHVPQPYKVGDNFY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000189; Organic compounds; Organoheterocyclic compounds; Diazinanes; Piperazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012775.txt b/BAFG/MSBNK-BAFG-CSL23111012775.txt index 982b4c985cc..57c2fad270a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012775.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012775.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(C)N1C(=O)N(C=N1)C2=CC=C(C=C2)N3CCN(CC3)C4=CC=C(C=C4)OCC5COC(O5)(C CH$IUPAC: InChI=1S/C35H38Cl2N8O4/c1-3-25(2)45-34(46)44(24-40-45)29-7-5-27(6-8-29)41-14-16-42(17-15-41)28-9-11-30(12-10-28)47-19-31-20-48-35(49-31,21-43-23-38-22-39-43)32-13-4-26(36)18-33(32)37/h4-13,18,22-25,31H,3,14-17,19-21H2,1-2H3 CH$LINK: CAS 84625-61-6 CH$LINK: INCHIKEY VHVPQPYKVGDNFY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000189; Organic compounds; Organoheterocyclic compounds; Diazinanes; Piperazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012776.txt b/BAFG/MSBNK-BAFG-CSL23111012776.txt index 7ea6379e53e..3fece6e3299 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012776.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012776.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(C)N1C(=O)N(C=N1)C2=CC=C(C=C2)N3CCN(CC3)C4=CC=C(C=C4)OCC5COC(O5)(C CH$IUPAC: InChI=1S/C35H38Cl2N8O4/c1-3-25(2)45-34(46)44(24-40-45)29-7-5-27(6-8-29)41-14-16-42(17-15-41)28-9-11-30(12-10-28)47-19-31-20-48-35(49-31,21-43-23-38-22-39-43)32-13-4-26(36)18-33(32)37/h4-13,18,22-25,31H,3,14-17,19-21H2,1-2H3 CH$LINK: CAS 84625-61-6 CH$LINK: INCHIKEY VHVPQPYKVGDNFY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000189; Organic compounds; Organoheterocyclic compounds; Diazinanes; Piperazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012777.txt b/BAFG/MSBNK-BAFG-CSL23111012777.txt index cb42474568d..83292c0d044 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012777.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012777.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(C)N1C(=O)N(C=N1)C2=CC=C(C=C2)N3CCN(CC3)C4=CC=C(C=C4)OCC5COC(O5)(C CH$IUPAC: InChI=1S/C35H38Cl2N8O4/c1-3-25(2)45-34(46)44(24-40-45)29-7-5-27(6-8-29)41-14-16-42(17-15-41)28-9-11-30(12-10-28)47-19-31-20-48-35(49-31,21-43-23-38-22-39-43)32-13-4-26(36)18-33(32)37/h4-13,18,22-25,31H,3,14-17,19-21H2,1-2H3 CH$LINK: CAS 84625-61-6 CH$LINK: INCHIKEY VHVPQPYKVGDNFY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000189; Organic compounds; Organoheterocyclic compounds; Diazinanes; Piperazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012778.txt b/BAFG/MSBNK-BAFG-CSL23111012778.txt index 6000abb1b85..6d1396807c6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012778.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012778.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(C)N1C(=O)N(C=N1)C2=CC=C(C=C2)N3CCN(CC3)C4=CC=C(C=C4)OCC5COC(O5)(C CH$IUPAC: InChI=1S/C35H38Cl2N8O4/c1-3-25(2)45-34(46)44(24-40-45)29-7-5-27(6-8-29)41-14-16-42(17-15-41)28-9-11-30(12-10-28)47-19-31-20-48-35(49-31,21-43-23-38-22-39-43)32-13-4-26(36)18-33(32)37/h4-13,18,22-25,31H,3,14-17,19-21H2,1-2H3 CH$LINK: CAS 84625-61-6 CH$LINK: INCHIKEY VHVPQPYKVGDNFY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000189; Organic compounds; Organoheterocyclic compounds; Diazinanes; Piperazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012779.txt b/BAFG/MSBNK-BAFG-CSL23111012779.txt index 0a3d4b3e893..cd77e1e4354 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012779.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012779.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(C)N1C(=O)N(C=N1)C2=CC=C(C=C2)N3CCN(CC3)C4=CC=C(C=C4)OCC5COC(O5)(C CH$IUPAC: InChI=1S/C35H38Cl2N8O4/c1-3-25(2)45-34(46)44(24-40-45)29-7-5-27(6-8-29)41-14-16-42(17-15-41)28-9-11-30(12-10-28)47-19-31-20-48-35(49-31,21-43-23-38-22-39-43)32-13-4-26(36)18-33(32)37/h4-13,18,22-25,31H,3,14-17,19-21H2,1-2H3 CH$LINK: CAS 84625-61-6 CH$LINK: INCHIKEY VHVPQPYKVGDNFY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000189; Organic compounds; Organoheterocyclic compounds; Diazinanes; Piperazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012780.txt b/BAFG/MSBNK-BAFG-CSL23111012780.txt index cd36ab0ef49..879cc0fd9d4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012780.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012780.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)C1(CCC2C1(CCC3C2C=C(C4=CC(=O)C5CC5C34C)Cl)C)O CH$IUPAC: InChI=1S/C22H27ClO3/c1-11(24)22(26)7-5-14-12-9-18(23)17-10-19(25)13-8-16(13)21(17,3)15(12)4-6-20(14,22)2/h9-10,12-16,26H,4-8H2,1-3H3 CH$LINK: CAS 2098-66-0 CH$LINK: INCHIKEY DUSHUSLJJMDGTE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003569; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Pregnane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012781.txt b/BAFG/MSBNK-BAFG-CSL23111012781.txt index bc9c8d418f5..39e48898065 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012781.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012781.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)C1(CCC2C1(CCC3C2C=C(C4=CC(=O)C5CC5C34C)Cl)C)O CH$IUPAC: InChI=1S/C22H27ClO3/c1-11(24)22(26)7-5-14-12-9-18(23)17-10-19(25)13-8-16(13)21(17,3)15(12)4-6-20(14,22)2/h9-10,12-16,26H,4-8H2,1-3H3 CH$LINK: CAS 2098-66-0 CH$LINK: INCHIKEY DUSHUSLJJMDGTE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003569; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Pregnane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012782.txt b/BAFG/MSBNK-BAFG-CSL23111012782.txt index 9df1c925df9..95d89a9a848 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012782.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012782.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)C1(CCC2C1(CCC3C2C=C(C4=CC(=O)C5CC5C34C)Cl)C)O CH$IUPAC: InChI=1S/C22H27ClO3/c1-11(24)22(26)7-5-14-12-9-18(23)17-10-19(25)13-8-16(13)21(17,3)15(12)4-6-20(14,22)2/h9-10,12-16,26H,4-8H2,1-3H3 CH$LINK: CAS 2098-66-0 CH$LINK: INCHIKEY DUSHUSLJJMDGTE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003569; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Pregnane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012783.txt b/BAFG/MSBNK-BAFG-CSL23111012783.txt index 4db61d3c4e4..21378a0c87a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012783.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012783.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)C1(CCC2C1(CCC3C2C=C(C4=CC(=O)C5CC5C34C)Cl)C)O CH$IUPAC: InChI=1S/C22H27ClO3/c1-11(24)22(26)7-5-14-12-9-18(23)17-10-19(25)13-8-16(13)21(17,3)15(12)4-6-20(14,22)2/h9-10,12-16,26H,4-8H2,1-3H3 CH$LINK: CAS 2098-66-0 CH$LINK: INCHIKEY DUSHUSLJJMDGTE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003569; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Pregnane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012784.txt b/BAFG/MSBNK-BAFG-CSL23111012784.txt index 08e8337c9bf..7e6dd9c3070 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012784.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012784.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)C1(CCC2C1(CCC3C2C=C(C4=CC(=O)C5CC5C34C)Cl)C)O CH$IUPAC: InChI=1S/C22H27ClO3/c1-11(24)22(26)7-5-14-12-9-18(23)17-10-19(25)13-8-16(13)21(17,3)15(12)4-6-20(14,22)2/h9-10,12-16,26H,4-8H2,1-3H3 CH$LINK: CAS 2098-66-0 CH$LINK: INCHIKEY DUSHUSLJJMDGTE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003569; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Pregnane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012785.txt b/BAFG/MSBNK-BAFG-CSL23111012785.txt index ad90e0a2742..d0207444116 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012785.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012785.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)C1(CCC2C1(CCC3C2C=C(C4=CC(=O)C5CC5C34C)Cl)C)O CH$IUPAC: InChI=1S/C22H27ClO3/c1-11(24)22(26)7-5-14-12-9-18(23)17-10-19(25)13-8-16(13)21(17,3)15(12)4-6-20(14,22)2/h9-10,12-16,26H,4-8H2,1-3H3 CH$LINK: CAS 2098-66-0 CH$LINK: INCHIKEY DUSHUSLJJMDGTE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003569; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Pregnane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012786.txt b/BAFG/MSBNK-BAFG-CSL23111012786.txt index cec9feb2594..82da9fc5144 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012786.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012786.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)C1(CCC2C1(CCC3C2C=C(C4=CC(=O)C5CC5C34C)Cl)C)O CH$IUPAC: InChI=1S/C22H27ClO3/c1-11(24)22(26)7-5-14-12-9-18(23)17-10-19(25)13-8-16(13)21(17,3)15(12)4-6-20(14,22)2/h9-10,12-16,26H,4-8H2,1-3H3 CH$LINK: CAS 2098-66-0 CH$LINK: INCHIKEY DUSHUSLJJMDGTE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003569; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Pregnane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012787.txt b/BAFG/MSBNK-BAFG-CSL23111012787.txt index 1c54d2fe559..36794ae95fd 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012787.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012787.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)C1(CCC2C1(CCC3C2C=C(C4=CC(=O)C5CC5C34C)Cl)C)O CH$IUPAC: InChI=1S/C22H27ClO3/c1-11(24)22(26)7-5-14-12-9-18(23)17-10-19(25)13-8-16(13)21(17,3)15(12)4-6-20(14,22)2/h9-10,12-16,26H,4-8H2,1-3H3 CH$LINK: CAS 2098-66-0 CH$LINK: INCHIKEY DUSHUSLJJMDGTE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003569; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Pregnane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012788.txt b/BAFG/MSBNK-BAFG-CSL23111012788.txt index 2105fd88bfe..78dad142ac8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012788.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012788.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)C1(CCC2C1(CCC3C2C=C(C4=CC(=O)C5CC5C34C)Cl)C)O CH$IUPAC: InChI=1S/C22H27ClO3/c1-11(24)22(26)7-5-14-12-9-18(23)17-10-19(25)13-8-16(13)21(17,3)15(12)4-6-20(14,22)2/h9-10,12-16,26H,4-8H2,1-3H3 CH$LINK: CAS 2098-66-0 CH$LINK: INCHIKEY DUSHUSLJJMDGTE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003569; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Pregnane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012789.txt b/BAFG/MSBNK-BAFG-CSL23111012789.txt index b060fb00156..a6127729d8a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012789.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012789.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)C1(CCC2C1(CCC3C2C=C(C4=CC(=O)C5CC5C34C)Cl)C)O CH$IUPAC: InChI=1S/C22H27ClO3/c1-11(24)22(26)7-5-14-12-9-18(23)17-10-19(25)13-8-16(13)21(17,3)15(12)4-6-20(14,22)2/h9-10,12-16,26H,4-8H2,1-3H3 CH$LINK: CAS 2098-66-0 CH$LINK: INCHIKEY DUSHUSLJJMDGTE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003569; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Pregnane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012790.txt b/BAFG/MSBNK-BAFG-CSL23111012790.txt index abe369ce313..3f6dc73b46c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012790.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012790.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)C1(CCC2C1(CCC3C2C=C(C4=CC(=O)C5CC5C34C)Cl)C)O CH$IUPAC: InChI=1S/C22H27ClO3/c1-11(24)22(26)7-5-14-12-9-18(23)17-10-19(25)13-8-16(13)21(17,3)15(12)4-6-20(14,22)2/h9-10,12-16,26H,4-8H2,1-3H3 CH$LINK: CAS 2098-66-0 CH$LINK: INCHIKEY DUSHUSLJJMDGTE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003569; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Pregnane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012791.txt b/BAFG/MSBNK-BAFG-CSL23111012791.txt index 4c20262bf25..9164a4179b9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012791.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012791.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)C1(CCC2C1(CCC3C2C=C(C4=CC(=O)C5CC5C34C)Cl)C)O CH$IUPAC: InChI=1S/C22H27ClO3/c1-11(24)22(26)7-5-14-12-9-18(23)17-10-19(25)13-8-16(13)21(17,3)15(12)4-6-20(14,22)2/h9-10,12-16,26H,4-8H2,1-3H3 CH$LINK: CAS 2098-66-0 CH$LINK: INCHIKEY DUSHUSLJJMDGTE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003569; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Pregnane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012792.txt b/BAFG/MSBNK-BAFG-CSL23111012792.txt index 185664173dc..48f08e6ba0f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012792.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012792.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)C1(CCC2C1(CCC3C2C=C(C4=CC(=O)C5CC5C34C)Cl)C)O CH$IUPAC: InChI=1S/C22H27ClO3/c1-11(24)22(26)7-5-14-12-9-18(23)17-10-19(25)13-8-16(13)21(17,3)15(12)4-6-20(14,22)2/h9-10,12-16,26H,4-8H2,1-3H3 CH$LINK: CAS 2098-66-0 CH$LINK: INCHIKEY DUSHUSLJJMDGTE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003569; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Pregnane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012793.txt b/BAFG/MSBNK-BAFG-CSL23111012793.txt index 0f60bcf0c17..09bdb1cfaf6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012793.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012793.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)C1(CCC2C1(CCC3C2C=C(C4=CC(=O)C5CC5C34C)Cl)C)O CH$IUPAC: InChI=1S/C22H27ClO3/c1-11(24)22(26)7-5-14-12-9-18(23)17-10-19(25)13-8-16(13)21(17,3)15(12)4-6-20(14,22)2/h9-10,12-16,26H,4-8H2,1-3H3 CH$LINK: CAS 2098-66-0 CH$LINK: INCHIKEY DUSHUSLJJMDGTE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003569; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Pregnane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012794.txt b/BAFG/MSBNK-BAFG-CSL23111012794.txt index 5a80ee106e3..71dda5f1203 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012794.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012794.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)C1(CCC2C1(CCC3C2C=C(C4=CC(=O)C5CC5C34C)Cl)C)O CH$IUPAC: InChI=1S/C22H27ClO3/c1-11(24)22(26)7-5-14-12-9-18(23)17-10-19(25)13-8-16(13)21(17,3)15(12)4-6-20(14,22)2/h9-10,12-16,26H,4-8H2,1-3H3 CH$LINK: CAS 2098-66-0 CH$LINK: INCHIKEY DUSHUSLJJMDGTE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003569; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Pregnane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012795.txt b/BAFG/MSBNK-BAFG-CSL23111012795.txt index 61afd01284e..d30cd727179 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012795.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012795.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)C1(CCC2C1(CCC3C2C=C(C4=CC(=O)C5CC5C34C)Cl)C)O CH$IUPAC: InChI=1S/C22H27ClO3/c1-11(24)22(26)7-5-14-12-9-18(23)17-10-19(25)13-8-16(13)21(17,3)15(12)4-6-20(14,22)2/h9-10,12-16,26H,4-8H2,1-3H3 CH$LINK: CAS 2098-66-0 CH$LINK: INCHIKEY DUSHUSLJJMDGTE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003569; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Pregnane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012796.txt b/BAFG/MSBNK-BAFG-CSL23111012796.txt index 97ca7537e35..6ecb479a42c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012796.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012796.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CCCC(C)NC1=C2C=CC(=CC2=NC=C1)Cl)CCO CH$IUPAC: InChI=1S/C18H26ClN3O/c1-3-22(11-12-23)10-4-5-14(2)21-17-8-9-20-18-13-15(19)6-7-16(17)18/h6-9,13-14,23H,3-5,10-12H2,1-2H3,(H,20,21) CH$LINK: CAS 118-42-3 CH$LINK: INCHIKEY XXSMGPRMXLTPCZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000053; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Aminoquinolines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012797.txt b/BAFG/MSBNK-BAFG-CSL23111012797.txt index 783a1e9e612..f3914f20fcc 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012797.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012797.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CCCC(C)NC1=C2C=CC(=CC2=NC=C1)Cl)CCO CH$IUPAC: InChI=1S/C18H26ClN3O/c1-3-22(11-12-23)10-4-5-14(2)21-17-8-9-20-18-13-15(19)6-7-16(17)18/h6-9,13-14,23H,3-5,10-12H2,1-2H3,(H,20,21) CH$LINK: CAS 118-42-3 CH$LINK: INCHIKEY XXSMGPRMXLTPCZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000053; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Aminoquinolines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012798.txt b/BAFG/MSBNK-BAFG-CSL23111012798.txt index b7b595d94ff..9439c17ecb1 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012798.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012798.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CCCC(C)NC1=C2C=CC(=CC2=NC=C1)Cl)CCO CH$IUPAC: InChI=1S/C18H26ClN3O/c1-3-22(11-12-23)10-4-5-14(2)21-17-8-9-20-18-13-15(19)6-7-16(17)18/h6-9,13-14,23H,3-5,10-12H2,1-2H3,(H,20,21) CH$LINK: CAS 118-42-3 CH$LINK: INCHIKEY XXSMGPRMXLTPCZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000053; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Aminoquinolines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012799.txt b/BAFG/MSBNK-BAFG-CSL23111012799.txt index 6500870b661..20c198da54e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012799.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012799.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CCCC(C)NC1=C2C=CC(=CC2=NC=C1)Cl)CCO CH$IUPAC: InChI=1S/C18H26ClN3O/c1-3-22(11-12-23)10-4-5-14(2)21-17-8-9-20-18-13-15(19)6-7-16(17)18/h6-9,13-14,23H,3-5,10-12H2,1-2H3,(H,20,21) CH$LINK: CAS 118-42-3 CH$LINK: INCHIKEY XXSMGPRMXLTPCZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000053; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Aminoquinolines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012800.txt b/BAFG/MSBNK-BAFG-CSL23111012800.txt index 130465d35f1..4e947f7cd7a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012800.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012800.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CCCC(C)NC1=C2C=CC(=CC2=NC=C1)Cl)CCO CH$IUPAC: InChI=1S/C18H26ClN3O/c1-3-22(11-12-23)10-4-5-14(2)21-17-8-9-20-18-13-15(19)6-7-16(17)18/h6-9,13-14,23H,3-5,10-12H2,1-2H3,(H,20,21) CH$LINK: CAS 118-42-3 CH$LINK: INCHIKEY XXSMGPRMXLTPCZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000053; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Aminoquinolines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012801.txt b/BAFG/MSBNK-BAFG-CSL23111012801.txt index 67ee1c1ec08..21bd4b5ced0 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012801.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012801.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CCCC(C)NC1=C2C=CC(=CC2=NC=C1)Cl)CCO CH$IUPAC: InChI=1S/C18H26ClN3O/c1-3-22(11-12-23)10-4-5-14(2)21-17-8-9-20-18-13-15(19)6-7-16(17)18/h6-9,13-14,23H,3-5,10-12H2,1-2H3,(H,20,21) CH$LINK: CAS 118-42-3 CH$LINK: INCHIKEY XXSMGPRMXLTPCZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000053; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Aminoquinolines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012802.txt b/BAFG/MSBNK-BAFG-CSL23111012802.txt index 962f9b436ef..ac04ca2128d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012802.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012802.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CCCC(C)NC1=C2C=CC(=CC2=NC=C1)Cl)CCO CH$IUPAC: InChI=1S/C18H26ClN3O/c1-3-22(11-12-23)10-4-5-14(2)21-17-8-9-20-18-13-15(19)6-7-16(17)18/h6-9,13-14,23H,3-5,10-12H2,1-2H3,(H,20,21) CH$LINK: CAS 118-42-3 CH$LINK: INCHIKEY XXSMGPRMXLTPCZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000053; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Aminoquinolines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012803.txt b/BAFG/MSBNK-BAFG-CSL23111012803.txt index f4d853f9a42..7bf3c43a95e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012803.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012803.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CCCC(C)NC1=C2C=CC(=CC2=NC=C1)Cl)CCO CH$IUPAC: InChI=1S/C18H26ClN3O/c1-3-22(11-12-23)10-4-5-14(2)21-17-8-9-20-18-13-15(19)6-7-16(17)18/h6-9,13-14,23H,3-5,10-12H2,1-2H3,(H,20,21) CH$LINK: CAS 118-42-3 CH$LINK: INCHIKEY XXSMGPRMXLTPCZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000053; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Aminoquinolines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012804.txt b/BAFG/MSBNK-BAFG-CSL23111012804.txt index 744ca1bbce3..6f4fb3330a4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012804.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012804.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CCCC(C)NC1=C2C=CC(=CC2=NC=C1)Cl)CCO CH$IUPAC: InChI=1S/C18H26ClN3O/c1-3-22(11-12-23)10-4-5-14(2)21-17-8-9-20-18-13-15(19)6-7-16(17)18/h6-9,13-14,23H,3-5,10-12H2,1-2H3,(H,20,21) CH$LINK: CAS 118-42-3 CH$LINK: INCHIKEY XXSMGPRMXLTPCZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000053; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Aminoquinolines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012805.txt b/BAFG/MSBNK-BAFG-CSL23111012805.txt index a534e0e5c10..8fd3848222f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012805.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012805.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CCCC(C)NC1=C2C=CC(=CC2=NC=C1)Cl)CCO CH$IUPAC: InChI=1S/C18H26ClN3O/c1-3-22(11-12-23)10-4-5-14(2)21-17-8-9-20-18-13-15(19)6-7-16(17)18/h6-9,13-14,23H,3-5,10-12H2,1-2H3,(H,20,21) CH$LINK: CAS 118-42-3 CH$LINK: INCHIKEY XXSMGPRMXLTPCZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000053; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Aminoquinolines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012806.txt b/BAFG/MSBNK-BAFG-CSL23111012806.txt index 4b8e5204cf4..82118a9e905 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012806.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012806.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CCCC(C)NC1=C2C=CC(=CC2=NC=C1)Cl)CCO CH$IUPAC: InChI=1S/C18H26ClN3O/c1-3-22(11-12-23)10-4-5-14(2)21-17-8-9-20-18-13-15(19)6-7-16(17)18/h6-9,13-14,23H,3-5,10-12H2,1-2H3,(H,20,21) CH$LINK: CAS 118-42-3 CH$LINK: INCHIKEY XXSMGPRMXLTPCZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000053; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Aminoquinolines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012807.txt b/BAFG/MSBNK-BAFG-CSL23111012807.txt index 6068337f253..787c78c05ae 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012807.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012807.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CCCC(C)NC1=C2C=CC(=CC2=NC=C1)Cl)CCO CH$IUPAC: InChI=1S/C18H26ClN3O/c1-3-22(11-12-23)10-4-5-14(2)21-17-8-9-20-18-13-15(19)6-7-16(17)18/h6-9,13-14,23H,3-5,10-12H2,1-2H3,(H,20,21) CH$LINK: CAS 118-42-3 CH$LINK: INCHIKEY XXSMGPRMXLTPCZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000053; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Aminoquinolines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012808.txt b/BAFG/MSBNK-BAFG-CSL23111012808.txt index 28c12325aad..d75d6ba4083 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012808.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012808.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CCCC(C)NC1=C2C=CC(=CC2=NC=C1)Cl)CCO CH$IUPAC: InChI=1S/C18H26ClN3O/c1-3-22(11-12-23)10-4-5-14(2)21-17-8-9-20-18-13-15(19)6-7-16(17)18/h6-9,13-14,23H,3-5,10-12H2,1-2H3,(H,20,21) CH$LINK: CAS 118-42-3 CH$LINK: INCHIKEY XXSMGPRMXLTPCZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000053; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Aminoquinolines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012809.txt b/BAFG/MSBNK-BAFG-CSL23111012809.txt index 0d46d456c82..2034fcd8b8c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012809.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012809.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CCCC(C)NC1=C2C=CC(=CC2=NC=C1)Cl)CCO CH$IUPAC: InChI=1S/C18H26ClN3O/c1-3-22(11-12-23)10-4-5-14(2)21-17-8-9-20-18-13-15(19)6-7-16(17)18/h6-9,13-14,23H,3-5,10-12H2,1-2H3,(H,20,21) CH$LINK: CAS 118-42-3 CH$LINK: INCHIKEY XXSMGPRMXLTPCZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000053; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Aminoquinolines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012810.txt b/BAFG/MSBNK-BAFG-CSL23111012810.txt index 0bb6ea49584..b470a7530a5 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012810.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012810.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CCCC(C)NC1=C2C=CC(=CC2=NC=C1)Cl)CCO CH$IUPAC: InChI=1S/C18H26ClN3O/c1-3-22(11-12-23)10-4-5-14(2)21-17-8-9-20-18-13-15(19)6-7-16(17)18/h6-9,13-14,23H,3-5,10-12H2,1-2H3,(H,20,21) CH$LINK: CAS 118-42-3 CH$LINK: INCHIKEY XXSMGPRMXLTPCZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000053; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Aminoquinolines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012811.txt b/BAFG/MSBNK-BAFG-CSL23111012811.txt index b8af82c976d..f9e7ac69993 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012811.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012811.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CCCC(C)NC1=C2C=CC(=CC2=NC=C1)Cl)CCO CH$IUPAC: InChI=1S/C18H26ClN3O/c1-3-22(11-12-23)10-4-5-14(2)21-17-8-9-20-18-13-15(19)6-7-16(17)18/h6-9,13-14,23H,3-5,10-12H2,1-2H3,(H,20,21) CH$LINK: CAS 118-42-3 CH$LINK: INCHIKEY XXSMGPRMXLTPCZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000053; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Aminoquinolines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012812.txt b/BAFG/MSBNK-BAFG-CSL23111012812.txt index c15cad4be0f..c4681b7c626 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012812.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012812.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)NCC(C1=CC(=CC(=C1)O)O)O CH$IUPAC: InChI=1S/C12H19NO3/c1-12(2,3)13-7-11(16)8-4-9(14)6-10(15)5-8/h4-6,11,13-16H,7H2,1-3H3 CH$LINK: CAS 46719-29-3 CH$LINK: INCHIKEY XWTYSIMOBUGWOL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001286; Organic compounds; Benzenoids; Phenols; Benzenediols AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012813.txt b/BAFG/MSBNK-BAFG-CSL23111012813.txt index a97f19c72c6..701371e4dcd 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012813.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012813.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)NCC(C1=CC(=CC(=C1)O)O)O CH$IUPAC: InChI=1S/C12H19NO3/c1-12(2,3)13-7-11(16)8-4-9(14)6-10(15)5-8/h4-6,11,13-16H,7H2,1-3H3 CH$LINK: CAS 46719-29-3 CH$LINK: INCHIKEY XWTYSIMOBUGWOL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001286; Organic compounds; Benzenoids; Phenols; Benzenediols AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012814.txt b/BAFG/MSBNK-BAFG-CSL23111012814.txt index 25ba5c4154b..eec0d217cba 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012814.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012814.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)NCC(C1=CC(=CC(=C1)O)O)O CH$IUPAC: InChI=1S/C12H19NO3/c1-12(2,3)13-7-11(16)8-4-9(14)6-10(15)5-8/h4-6,11,13-16H,7H2,1-3H3 CH$LINK: CAS 46719-29-3 CH$LINK: INCHIKEY XWTYSIMOBUGWOL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001286; Organic compounds; Benzenoids; Phenols; Benzenediols AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012815.txt b/BAFG/MSBNK-BAFG-CSL23111012815.txt index 5e3e3010384..99290e059cd 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012815.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012815.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)NCC(C1=CC(=CC(=C1)O)O)O CH$IUPAC: InChI=1S/C12H19NO3/c1-12(2,3)13-7-11(16)8-4-9(14)6-10(15)5-8/h4-6,11,13-16H,7H2,1-3H3 CH$LINK: CAS 46719-29-3 CH$LINK: INCHIKEY XWTYSIMOBUGWOL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001286; Organic compounds; Benzenoids; Phenols; Benzenediols AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012816.txt b/BAFG/MSBNK-BAFG-CSL23111012816.txt index d1db75ff1a9..e6dd222b356 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012816.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012816.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)NCC(C1=CC(=CC(=C1)O)O)O CH$IUPAC: InChI=1S/C12H19NO3/c1-12(2,3)13-7-11(16)8-4-9(14)6-10(15)5-8/h4-6,11,13-16H,7H2,1-3H3 CH$LINK: CAS 46719-29-3 CH$LINK: INCHIKEY XWTYSIMOBUGWOL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001286; Organic compounds; Benzenoids; Phenols; Benzenediols AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012817.txt b/BAFG/MSBNK-BAFG-CSL23111012817.txt index dd34b5d551d..dd08507f860 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012817.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012817.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)NCC(C1=CC(=CC(=C1)O)O)O CH$IUPAC: InChI=1S/C12H19NO3/c1-12(2,3)13-7-11(16)8-4-9(14)6-10(15)5-8/h4-6,11,13-16H,7H2,1-3H3 CH$LINK: CAS 46719-29-3 CH$LINK: INCHIKEY XWTYSIMOBUGWOL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001286; Organic compounds; Benzenoids; Phenols; Benzenediols AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012818.txt b/BAFG/MSBNK-BAFG-CSL23111012818.txt index 1043f6af23f..50179c8a73e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012818.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012818.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)NCC(C1=CC(=CC(=C1)O)O)O CH$IUPAC: InChI=1S/C12H19NO3/c1-12(2,3)13-7-11(16)8-4-9(14)6-10(15)5-8/h4-6,11,13-16H,7H2,1-3H3 CH$LINK: CAS 46719-29-3 CH$LINK: INCHIKEY XWTYSIMOBUGWOL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001286; Organic compounds; Benzenoids; Phenols; Benzenediols AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012819.txt b/BAFG/MSBNK-BAFG-CSL23111012819.txt index 08eefe7eed8..b3733c20ae0 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012819.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012819.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)NCC(C1=CC(=CC(=C1)O)O)O CH$IUPAC: InChI=1S/C12H19NO3/c1-12(2,3)13-7-11(16)8-4-9(14)6-10(15)5-8/h4-6,11,13-16H,7H2,1-3H3 CH$LINK: CAS 46719-29-3 CH$LINK: INCHIKEY XWTYSIMOBUGWOL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001286; Organic compounds; Benzenoids; Phenols; Benzenediols AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012820.txt b/BAFG/MSBNK-BAFG-CSL23111012820.txt index 1e6e8161f13..92b3c3f4fd6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012820.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012820.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)NCC(C1=CC(=CC(=C1)O)O)O CH$IUPAC: InChI=1S/C12H19NO3/c1-12(2,3)13-7-11(16)8-4-9(14)6-10(15)5-8/h4-6,11,13-16H,7H2,1-3H3 CH$LINK: CAS 46719-29-3 CH$LINK: INCHIKEY XWTYSIMOBUGWOL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001286; Organic compounds; Benzenoids; Phenols; Benzenediols AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012821.txt b/BAFG/MSBNK-BAFG-CSL23111012821.txt index f0f752a4afd..f28892e4690 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012821.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012821.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)NCC(C1=CC(=CC(=C1)O)O)O CH$IUPAC: InChI=1S/C12H19NO3/c1-12(2,3)13-7-11(16)8-4-9(14)6-10(15)5-8/h4-6,11,13-16H,7H2,1-3H3 CH$LINK: CAS 46719-29-3 CH$LINK: INCHIKEY XWTYSIMOBUGWOL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001286; Organic compounds; Benzenoids; Phenols; Benzenediols AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012822.txt b/BAFG/MSBNK-BAFG-CSL23111012822.txt index 9b7402ca786..0b5aabf516f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012822.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012822.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)NCC(C1=CC(=CC(=C1)O)O)O CH$IUPAC: InChI=1S/C12H19NO3/c1-12(2,3)13-7-11(16)8-4-9(14)6-10(15)5-8/h4-6,11,13-16H,7H2,1-3H3 CH$LINK: CAS 46719-29-3 CH$LINK: INCHIKEY XWTYSIMOBUGWOL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001286; Organic compounds; Benzenoids; Phenols; Benzenediols AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012823.txt b/BAFG/MSBNK-BAFG-CSL23111012823.txt index 6438ec1f62e..3642b326274 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012823.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012823.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)NCC(C1=CC(=CC(=C1)O)O)O CH$IUPAC: InChI=1S/C12H19NO3/c1-12(2,3)13-7-11(16)8-4-9(14)6-10(15)5-8/h4-6,11,13-16H,7H2,1-3H3 CH$LINK: CAS 46719-29-3 CH$LINK: INCHIKEY XWTYSIMOBUGWOL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001286; Organic compounds; Benzenoids; Phenols; Benzenediols AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012824.txt b/BAFG/MSBNK-BAFG-CSL23111012824.txt index ba21b050010..55bd5f433a8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012824.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012824.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=CC(=CC(=C1OC)OC)CC2=CN=C(N=C2N)N CH$IUPAC: InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18) CH$LINK: CAS 738-70-5 CH$LINK: INCHIKEY IEDVJHCEMCRBQM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000138; Organic compounds; Benzenoids; Phenol ethers; Anisoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012825.txt b/BAFG/MSBNK-BAFG-CSL23111012825.txt index 22397d8e9d6..2d3b4d0ec45 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012825.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012825.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=CC(=CC(=C1OC)OC)CC2=CN=C(N=C2N)N CH$IUPAC: InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18) CH$LINK: CAS 738-70-5 CH$LINK: INCHIKEY IEDVJHCEMCRBQM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000138; Organic compounds; Benzenoids; Phenol ethers; Anisoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012826.txt b/BAFG/MSBNK-BAFG-CSL23111012826.txt index 9396fd21b1d..4d26f7068f4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012826.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012826.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=CC(=CC(=C1OC)OC)CC2=CN=C(N=C2N)N CH$IUPAC: InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18) CH$LINK: CAS 738-70-5 CH$LINK: INCHIKEY IEDVJHCEMCRBQM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000138; Organic compounds; Benzenoids; Phenol ethers; Anisoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012827.txt b/BAFG/MSBNK-BAFG-CSL23111012827.txt index 8dd5c5137c9..1552922992a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012827.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012827.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=CC(=CC(=C1OC)OC)CC2=CN=C(N=C2N)N CH$IUPAC: InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18) CH$LINK: CAS 738-70-5 CH$LINK: INCHIKEY IEDVJHCEMCRBQM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000138; Organic compounds; Benzenoids; Phenol ethers; Anisoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012828.txt b/BAFG/MSBNK-BAFG-CSL23111012828.txt index a1f440af174..f67c8d6e6a2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012828.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012828.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=CC(=CC(=C1OC)OC)CC2=CN=C(N=C2N)N CH$IUPAC: InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18) CH$LINK: CAS 738-70-5 CH$LINK: INCHIKEY IEDVJHCEMCRBQM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000138; Organic compounds; Benzenoids; Phenol ethers; Anisoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012829.txt b/BAFG/MSBNK-BAFG-CSL23111012829.txt index d3212103fe6..027e3ab22b1 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012829.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012829.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=CC(=CC(=C1OC)OC)CC2=CN=C(N=C2N)N CH$IUPAC: InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18) CH$LINK: CAS 738-70-5 CH$LINK: INCHIKEY IEDVJHCEMCRBQM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000138; Organic compounds; Benzenoids; Phenol ethers; Anisoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012830.txt b/BAFG/MSBNK-BAFG-CSL23111012830.txt index f44687e3749..715ef22a68d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012830.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012830.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=CC(=CC(=C1OC)OC)CC2=CN=C(N=C2N)N CH$IUPAC: InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18) CH$LINK: CAS 738-70-5 CH$LINK: INCHIKEY IEDVJHCEMCRBQM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000138; Organic compounds; Benzenoids; Phenol ethers; Anisoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012831.txt b/BAFG/MSBNK-BAFG-CSL23111012831.txt index fffc1ce015b..e0a16211777 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012831.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012831.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=CC(=CC(=C1OC)OC)CC2=CN=C(N=C2N)N CH$IUPAC: InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18) CH$LINK: CAS 738-70-5 CH$LINK: INCHIKEY IEDVJHCEMCRBQM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000138; Organic compounds; Benzenoids; Phenol ethers; Anisoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012832.txt b/BAFG/MSBNK-BAFG-CSL23111012832.txt index bf65f1fc91d..4b0a97186a9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012832.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012832.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=CC(=CC(=C1OC)OC)CC2=CN=C(N=C2N)N CH$IUPAC: InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18) CH$LINK: CAS 738-70-5 CH$LINK: INCHIKEY IEDVJHCEMCRBQM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000138; Organic compounds; Benzenoids; Phenol ethers; Anisoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012833.txt b/BAFG/MSBNK-BAFG-CSL23111012833.txt index 552093ceb79..a8a3dd54586 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012833.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012833.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=CC(=CC(=C1OC)OC)CC2=CN=C(N=C2N)N CH$IUPAC: InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18) CH$LINK: CAS 738-70-5 CH$LINK: INCHIKEY IEDVJHCEMCRBQM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000138; Organic compounds; Benzenoids; Phenol ethers; Anisoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012834.txt b/BAFG/MSBNK-BAFG-CSL23111012834.txt index 36eba6263b7..4fa1b77b192 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012834.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012834.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=CC(=CC(=C1OC)OC)CC2=CN=C(N=C2N)N CH$IUPAC: InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18) CH$LINK: CAS 738-70-5 CH$LINK: INCHIKEY IEDVJHCEMCRBQM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000138; Organic compounds; Benzenoids; Phenol ethers; Anisoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012835.txt b/BAFG/MSBNK-BAFG-CSL23111012835.txt index 267998dd217..66e20567f1f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012835.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012835.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=CC(=CC(=C1OC)OC)CC2=CN=C(N=C2N)N CH$IUPAC: InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18) CH$LINK: CAS 738-70-5 CH$LINK: INCHIKEY IEDVJHCEMCRBQM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000138; Organic compounds; Benzenoids; Phenol ethers; Anisoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012836.txt b/BAFG/MSBNK-BAFG-CSL23111012836.txt index 2ce61ac5d6b..ec7a0183cf1 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012836.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012836.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=CC(=CC(=C1OC)OC)CC2=CN=C(N=C2N)N CH$IUPAC: InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18) CH$LINK: CAS 738-70-5 CH$LINK: INCHIKEY IEDVJHCEMCRBQM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000138; Organic compounds; Benzenoids; Phenol ethers; Anisoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012837.txt b/BAFG/MSBNK-BAFG-CSL23111012837.txt index 826cd70ed2b..bdf4f49cb88 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012837.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012837.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=CC(=CC(=C1OC)OC)CC2=CN=C(N=C2N)N CH$IUPAC: InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18) CH$LINK: CAS 738-70-5 CH$LINK: INCHIKEY IEDVJHCEMCRBQM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000138; Organic compounds; Benzenoids; Phenol ethers; Anisoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012838.txt b/BAFG/MSBNK-BAFG-CSL23111012838.txt index f32649615fb..ce2952e7aad 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012838.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012838.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=CC(=CC(=C1OC)OC)CC2=CN=C(N=C2N)N CH$IUPAC: InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18) CH$LINK: CAS 738-70-5 CH$LINK: INCHIKEY IEDVJHCEMCRBQM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000138; Organic compounds; Benzenoids; Phenol ethers; Anisoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012839.txt b/BAFG/MSBNK-BAFG-CSL23111012839.txt index b1d484a8a76..293a231b3a4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012839.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012839.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=CC(=CC(=C1OC)OC)CC2=CN=C(N=C2N)N CH$IUPAC: InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18) CH$LINK: CAS 738-70-5 CH$LINK: INCHIKEY IEDVJHCEMCRBQM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000138; Organic compounds; Benzenoids; Phenol ethers; Anisoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012840.txt b/BAFG/MSBNK-BAFG-CSL23111012840.txt index 499e15e176b..ca6ebfe72b1 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012840.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012840.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[C@@]1([C@@H]2O[C@@H]([C@H]3O[C@@](CO)([C@@H](C[C@@H]3C)C)O)C[C@@H] CH$IUPAC: InChI=1S/C36H62O11/c1-10-34(31-20(3)16-26(43-31)28-19(2)15-21(4)36(41,18-37)46-28)12-11-27(44-34)33(8)13-14-35(47-33)17-25(38)22(5)30(45-35)23(6)29(42-9)24(7)32(39)40/h19-31,37-38,41H,10-18H2,1-9H3,(H,39,40)/t19-,20-,21+,22+,23-,24-,25-,26+,27+,28-,29+,30-,31+,33-,34-,35+,36-/m0/s1 CH$LINK: CAS 17090-79-8 CH$LINK: INCHIKEY GAOZTHIDHYLHMS-KEOBGNEYSA-N +CH$LINK: ChemOnt CHEMONTID:0000262; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty acids and conjugates AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012841.txt b/BAFG/MSBNK-BAFG-CSL23111012841.txt index 68c8c2142d6..6261ae9c019 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012841.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012841.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)C(=O)C1=CC(=CC=C1)C(=O)O CH$IUPAC: InChI=1S/C12H15NO3/c1-3-13(4-2)11(14)9-6-5-7-10(8-9)12(15)16/h5-8H,3-4H2,1-2H3,(H,15,16) CH$LINK: CAS 72236-23-8 CH$LINK: INCHIKEY PXXLQQDIFVPNMP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012842.txt b/BAFG/MSBNK-BAFG-CSL23111012842.txt index badbc68c23a..cfbfa0c3a3c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012842.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012842.txt @@ -15,6 +15,7 @@ CH$SMILES: C(=O)(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O CH$IUPAC: InChI=1S/C8HF15O2/c9-2(10,1(24)25)3(11,12)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)23/h(H,24,25) CH$LINK: CAS 335-67-1 CH$LINK: INCHIKEY SNGREZUHAYWORS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001027; Organic compounds; Organohalogen compounds; Alkyl halides; Alkyl fluorides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012890.txt b/BAFG/MSBNK-BAFG-CSL23111012890.txt index 2add72ec2e0..d96429c15d5 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012890.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012890.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCN1C=C[N+](=C1)C CH$IUPAC: InChI=1S/C10H19N2/c1-3-4-5-6-7-12-9-8-11(2)10-12/h8-10H,3-7H2,1-2H3/q+1 CH$LINK: CAS 85100-82-9 CH$LINK: INCHIKEY RVEJOWGVUQQIIZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000078; Organic compounds; Organoheterocyclic compounds; Azoles; Imidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012891.txt b/BAFG/MSBNK-BAFG-CSL23111012891.txt index 0ad310c893c..f97e12c8fb1 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012891.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012891.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCN1C=C[N+](=C1)C CH$IUPAC: InChI=1S/C10H19N2/c1-3-4-5-6-7-12-9-8-11(2)10-12/h8-10H,3-7H2,1-2H3/q+1 CH$LINK: CAS 85100-82-9 CH$LINK: INCHIKEY RVEJOWGVUQQIIZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000078; Organic compounds; Organoheterocyclic compounds; Azoles; Imidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012892.txt b/BAFG/MSBNK-BAFG-CSL23111012892.txt index df92eaed38b..96588202585 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012892.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012892.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCN1C=C[N+](=C1)C CH$IUPAC: InChI=1S/C10H19N2/c1-3-4-5-6-7-12-9-8-11(2)10-12/h8-10H,3-7H2,1-2H3/q+1 CH$LINK: CAS 85100-82-9 CH$LINK: INCHIKEY RVEJOWGVUQQIIZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000078; Organic compounds; Organoheterocyclic compounds; Azoles; Imidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012893.txt b/BAFG/MSBNK-BAFG-CSL23111012893.txt index 0b26881a6a2..5b90fe577c3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012893.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012893.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCN1C=C[N+](=C1)C CH$IUPAC: InChI=1S/C10H19N2/c1-3-4-5-6-7-12-9-8-11(2)10-12/h8-10H,3-7H2,1-2H3/q+1 CH$LINK: CAS 85100-82-9 CH$LINK: INCHIKEY RVEJOWGVUQQIIZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000078; Organic compounds; Organoheterocyclic compounds; Azoles; Imidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012894.txt b/BAFG/MSBNK-BAFG-CSL23111012894.txt index 002be281ef8..541168d7b95 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012894.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012894.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCN1C=C[N+](=C1)C CH$IUPAC: InChI=1S/C10H19N2/c1-3-4-5-6-7-12-9-8-11(2)10-12/h8-10H,3-7H2,1-2H3/q+1 CH$LINK: CAS 85100-82-9 CH$LINK: INCHIKEY RVEJOWGVUQQIIZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000078; Organic compounds; Organoheterocyclic compounds; Azoles; Imidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012895.txt b/BAFG/MSBNK-BAFG-CSL23111012895.txt index face7773a34..0912b408fde 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012895.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012895.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCN1C=C[N+](=C1)C CH$IUPAC: InChI=1S/C10H19N2/c1-3-4-5-6-7-12-9-8-11(2)10-12/h8-10H,3-7H2,1-2H3/q+1 CH$LINK: CAS 85100-82-9 CH$LINK: INCHIKEY RVEJOWGVUQQIIZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000078; Organic compounds; Organoheterocyclic compounds; Azoles; Imidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012896.txt b/BAFG/MSBNK-BAFG-CSL23111012896.txt index 3b82d6f08f2..b79eb4349bf 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012896.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012896.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCN1C=C[N+](=C1)C CH$IUPAC: InChI=1S/C10H19N2/c1-3-4-5-6-7-12-9-8-11(2)10-12/h8-10H,3-7H2,1-2H3/q+1 CH$LINK: CAS 85100-82-9 CH$LINK: INCHIKEY RVEJOWGVUQQIIZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000078; Organic compounds; Organoheterocyclic compounds; Azoles; Imidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012897.txt b/BAFG/MSBNK-BAFG-CSL23111012897.txt index 1aa12b92fed..8cfd2e42d38 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012897.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012897.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCN1C=C[N+](=C1)C CH$IUPAC: InChI=1S/C10H19N2/c1-3-4-5-6-7-12-9-8-11(2)10-12/h8-10H,3-7H2,1-2H3/q+1 CH$LINK: CAS 85100-82-9 CH$LINK: INCHIKEY RVEJOWGVUQQIIZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000078; Organic compounds; Organoheterocyclic compounds; Azoles; Imidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012898.txt b/BAFG/MSBNK-BAFG-CSL23111012898.txt index eb445a333cf..3b7efec5b0f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012898.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012898.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCN1C=C[N+](=C1)C CH$IUPAC: InChI=1S/C10H19N2/c1-3-4-5-6-7-12-9-8-11(2)10-12/h8-10H,3-7H2,1-2H3/q+1 CH$LINK: CAS 85100-82-9 CH$LINK: INCHIKEY RVEJOWGVUQQIIZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000078; Organic compounds; Organoheterocyclic compounds; Azoles; Imidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012899.txt b/BAFG/MSBNK-BAFG-CSL23111012899.txt index 419aaf33188..21a1b96560c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012899.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012899.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCN1C=C[N+](=C1)C CH$IUPAC: InChI=1S/C10H19N2/c1-3-4-5-6-7-12-9-8-11(2)10-12/h8-10H,3-7H2,1-2H3/q+1 CH$LINK: CAS 85100-82-9 CH$LINK: INCHIKEY RVEJOWGVUQQIIZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000078; Organic compounds; Organoheterocyclic compounds; Azoles; Imidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012900.txt b/BAFG/MSBNK-BAFG-CSL23111012900.txt index 6cd3dd18503..8ba85f2d390 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012900.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012900.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCN1C=C[N+](=C1)C CH$IUPAC: InChI=1S/C12H23N2/c1-3-4-5-6-7-8-9-14-11-10-13(2)12-14/h10-12H,3-9H2,1-2H3/q+1 CH$LINK: CAS 178631-03-3 CH$LINK: INCHIKEY WXMVWUBWIHZLMQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000078; Organic compounds; Organoheterocyclic compounds; Azoles; Imidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012901.txt b/BAFG/MSBNK-BAFG-CSL23111012901.txt index f6aeadecae4..863fb5628d7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012901.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012901.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCN1C=C[N+](=C1)C CH$IUPAC: InChI=1S/C12H23N2/c1-3-4-5-6-7-8-9-14-11-10-13(2)12-14/h10-12H,3-9H2,1-2H3/q+1 CH$LINK: CAS 178631-03-3 CH$LINK: INCHIKEY WXMVWUBWIHZLMQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000078; Organic compounds; Organoheterocyclic compounds; Azoles; Imidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012902.txt b/BAFG/MSBNK-BAFG-CSL23111012902.txt index 8b63ef0cccb..dd586e7984a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012902.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012902.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCN1C=C[N+](=C1)C CH$IUPAC: InChI=1S/C12H23N2/c1-3-4-5-6-7-8-9-14-11-10-13(2)12-14/h10-12H,3-9H2,1-2H3/q+1 CH$LINK: CAS 178631-03-3 CH$LINK: INCHIKEY WXMVWUBWIHZLMQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000078; Organic compounds; Organoheterocyclic compounds; Azoles; Imidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012903.txt b/BAFG/MSBNK-BAFG-CSL23111012903.txt index 2d8b4ebdc95..ec6bc641dd9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012903.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012903.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCN1C=C[N+](=C1)C CH$IUPAC: InChI=1S/C12H23N2/c1-3-4-5-6-7-8-9-14-11-10-13(2)12-14/h10-12H,3-9H2,1-2H3/q+1 CH$LINK: CAS 178631-03-3 CH$LINK: INCHIKEY WXMVWUBWIHZLMQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000078; Organic compounds; Organoheterocyclic compounds; Azoles; Imidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012904.txt b/BAFG/MSBNK-BAFG-CSL23111012904.txt index 0f77d723427..9c6dba14472 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012904.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012904.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCN1C=C[N+](=C1)C CH$IUPAC: InChI=1S/C12H23N2/c1-3-4-5-6-7-8-9-14-11-10-13(2)12-14/h10-12H,3-9H2,1-2H3/q+1 CH$LINK: CAS 178631-03-3 CH$LINK: INCHIKEY WXMVWUBWIHZLMQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000078; Organic compounds; Organoheterocyclic compounds; Azoles; Imidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012905.txt b/BAFG/MSBNK-BAFG-CSL23111012905.txt index d782fadc413..2b13bdc6aa8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012905.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012905.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCN1C=C[N+](=C1)C CH$IUPAC: InChI=1S/C12H23N2/c1-3-4-5-6-7-8-9-14-11-10-13(2)12-14/h10-12H,3-9H2,1-2H3/q+1 CH$LINK: CAS 178631-03-3 CH$LINK: INCHIKEY WXMVWUBWIHZLMQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000078; Organic compounds; Organoheterocyclic compounds; Azoles; Imidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012906.txt b/BAFG/MSBNK-BAFG-CSL23111012906.txt index 473a3563f7e..58a4b27acec 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012906.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012906.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCN1C=C[N+](=C1)C CH$IUPAC: InChI=1S/C12H23N2/c1-3-4-5-6-7-8-9-14-11-10-13(2)12-14/h10-12H,3-9H2,1-2H3/q+1 CH$LINK: CAS 178631-03-3 CH$LINK: INCHIKEY WXMVWUBWIHZLMQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000078; Organic compounds; Organoheterocyclic compounds; Azoles; Imidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012907.txt b/BAFG/MSBNK-BAFG-CSL23111012907.txt index b0084d00e3e..11c80e0cc12 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012907.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012907.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCN1C=C[N+](=C1)C CH$IUPAC: InChI=1S/C12H23N2/c1-3-4-5-6-7-8-9-14-11-10-13(2)12-14/h10-12H,3-9H2,1-2H3/q+1 CH$LINK: CAS 178631-03-3 CH$LINK: INCHIKEY WXMVWUBWIHZLMQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000078; Organic compounds; Organoheterocyclic compounds; Azoles; Imidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012908.txt b/BAFG/MSBNK-BAFG-CSL23111012908.txt index ea898e44e63..f3f533d2ba2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012908.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012908.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCN1C=C[N+](=C1)C CH$IUPAC: InChI=1S/C12H23N2/c1-3-4-5-6-7-8-9-14-11-10-13(2)12-14/h10-12H,3-9H2,1-2H3/q+1 CH$LINK: CAS 178631-03-3 CH$LINK: INCHIKEY WXMVWUBWIHZLMQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000078; Organic compounds; Organoheterocyclic compounds; Azoles; Imidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012909.txt b/BAFG/MSBNK-BAFG-CSL23111012909.txt index 8ee2e92afb1..a85b7bd0f2a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012909.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012909.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCN1C=C[N+](=C1)C CH$IUPAC: InChI=1S/C12H23N2/c1-3-4-5-6-7-8-9-14-11-10-13(2)12-14/h10-12H,3-9H2,1-2H3/q+1 CH$LINK: CAS 178631-03-3 CH$LINK: INCHIKEY WXMVWUBWIHZLMQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000078; Organic compounds; Organoheterocyclic compounds; Azoles; Imidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012910.txt b/BAFG/MSBNK-BAFG-CSL23111012910.txt index 62bb079ade9..9717fd92193 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012910.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012910.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCN1C=C[N+](=C1)C CH$IUPAC: InChI=1S/C12H23N2/c1-3-4-5-6-7-8-9-14-11-10-13(2)12-14/h10-12H,3-9H2,1-2H3/q+1 CH$LINK: CAS 178631-03-3 CH$LINK: INCHIKEY WXMVWUBWIHZLMQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000078; Organic compounds; Organoheterocyclic compounds; Azoles; Imidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012911.txt b/BAFG/MSBNK-BAFG-CSL23111012911.txt index bed1de39f8f..eca53fc7141 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012911.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012911.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCN1C=C[N+](=C1)C CH$IUPAC: InChI=1S/C12H23N2/c1-3-4-5-6-7-8-9-14-11-10-13(2)12-14/h10-12H,3-9H2,1-2H3/q+1 CH$LINK: CAS 178631-03-3 CH$LINK: INCHIKEY WXMVWUBWIHZLMQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000078; Organic compounds; Organoheterocyclic compounds; Azoles; Imidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012912.txt b/BAFG/MSBNK-BAFG-CSL23111012912.txt index 75688447780..3f6cfcc7d4a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012912.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012912.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCN1C=C[N+](=C1)C CH$IUPAC: InChI=1S/C12H23N2/c1-3-4-5-6-7-8-9-14-11-10-13(2)12-14/h10-12H,3-9H2,1-2H3/q+1 CH$LINK: CAS 178631-03-3 CH$LINK: INCHIKEY WXMVWUBWIHZLMQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000078; Organic compounds; Organoheterocyclic compounds; Azoles; Imidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012913.txt b/BAFG/MSBNK-BAFG-CSL23111012913.txt index 2fcb2b895f6..368469633ec 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012913.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012913.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCN1C=C[N+](=C1)C CH$IUPAC: InChI=1S/C12H23N2/c1-3-4-5-6-7-8-9-14-11-10-13(2)12-14/h10-12H,3-9H2,1-2H3/q+1 CH$LINK: CAS 178631-03-3 CH$LINK: INCHIKEY WXMVWUBWIHZLMQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000078; Organic compounds; Organoheterocyclic compounds; Azoles; Imidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012914.txt b/BAFG/MSBNK-BAFG-CSL23111012914.txt index 77650642b8f..ea493003df4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012914.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012914.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCN1C=C[N+](=C1)C CH$IUPAC: InChI=1S/C12H23N2/c1-3-4-5-6-7-8-9-14-11-10-13(2)12-14/h10-12H,3-9H2,1-2H3/q+1 CH$LINK: CAS 178631-03-3 CH$LINK: INCHIKEY WXMVWUBWIHZLMQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000078; Organic compounds; Organoheterocyclic compounds; Azoles; Imidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012915.txt b/BAFG/MSBNK-BAFG-CSL23111012915.txt index 016f88f48f8..5691fa05e70 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012915.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012915.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCN1C=C[N+](=C1)C CH$IUPAC: InChI=1S/C12H23N2/c1-3-4-5-6-7-8-9-14-11-10-13(2)12-14/h10-12H,3-9H2,1-2H3/q+1 CH$LINK: CAS 178631-03-3 CH$LINK: INCHIKEY WXMVWUBWIHZLMQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000078; Organic compounds; Organoheterocyclic compounds; Azoles; Imidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012917.txt b/BAFG/MSBNK-BAFG-CSL23111012917.txt index f1b749bd465..d763477b52e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012917.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012917.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(=CC=C1)C)NC(=O)C2=CC(=C(C=C2O)Cl)S(=O)(=O)N CH$IUPAC: InChI=1S/C15H15ClN2O4S/c1-8-4-3-5-9(2)14(8)18-15(20)10-6-13(23(17,21)22)11(16)7-12(10)19/h3-7,19H,1-2H3,(H,18,20)(H2,17,21,22) CH$LINK: CAS 14293-44-8 CH$LINK: INCHIKEY MTZBBNMLMNBNJL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012918.txt b/BAFG/MSBNK-BAFG-CSL23111012918.txt index 5c6e97fcd7c..5703826906a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012918.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012918.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(=CC=C1)C)NC(=O)C2=CC(=C(C=C2O)Cl)S(=O)(=O)N CH$IUPAC: InChI=1S/C15H15ClN2O4S/c1-8-4-3-5-9(2)14(8)18-15(20)10-6-13(23(17,21)22)11(16)7-12(10)19/h3-7,19H,1-2H3,(H,18,20)(H2,17,21,22) CH$LINK: CAS 14293-44-8 CH$LINK: INCHIKEY MTZBBNMLMNBNJL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012919.txt b/BAFG/MSBNK-BAFG-CSL23111012919.txt index 22af9d12fad..4b6f5b9ca48 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012919.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012919.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(=CC=C1)C)NC(=O)C2=CC(=C(C=C2O)Cl)S(=O)(=O)N CH$IUPAC: InChI=1S/C15H15ClN2O4S/c1-8-4-3-5-9(2)14(8)18-15(20)10-6-13(23(17,21)22)11(16)7-12(10)19/h3-7,19H,1-2H3,(H,18,20)(H2,17,21,22) CH$LINK: CAS 14293-44-8 CH$LINK: INCHIKEY MTZBBNMLMNBNJL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012920.txt b/BAFG/MSBNK-BAFG-CSL23111012920.txt index 4aab10c765b..24d07bab538 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012920.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012920.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(=CC=C1)C)NC(=O)C2=CC(=C(C=C2O)Cl)S(=O)(=O)N CH$IUPAC: InChI=1S/C15H15ClN2O4S/c1-8-4-3-5-9(2)14(8)18-15(20)10-6-13(23(17,21)22)11(16)7-12(10)19/h3-7,19H,1-2H3,(H,18,20)(H2,17,21,22) CH$LINK: CAS 14293-44-8 CH$LINK: INCHIKEY MTZBBNMLMNBNJL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012921.txt b/BAFG/MSBNK-BAFG-CSL23111012921.txt index 406fb9a4d7e..34179dbb15a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012921.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012921.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(=CC=C1)C)NC(=O)C2=CC(=C(C=C2O)Cl)S(=O)(=O)N CH$IUPAC: InChI=1S/C15H15ClN2O4S/c1-8-4-3-5-9(2)14(8)18-15(20)10-6-13(23(17,21)22)11(16)7-12(10)19/h3-7,19H,1-2H3,(H,18,20)(H2,17,21,22) CH$LINK: CAS 14293-44-8 CH$LINK: INCHIKEY MTZBBNMLMNBNJL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012922.txt b/BAFG/MSBNK-BAFG-CSL23111012922.txt index 626a99f132a..448a4a02028 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012922.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012922.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(=CC=C1)C)NC(=O)C2=CC(=C(C=C2O)Cl)S(=O)(=O)N CH$IUPAC: InChI=1S/C15H15ClN2O4S/c1-8-4-3-5-9(2)14(8)18-15(20)10-6-13(23(17,21)22)11(16)7-12(10)19/h3-7,19H,1-2H3,(H,18,20)(H2,17,21,22) CH$LINK: CAS 14293-44-8 CH$LINK: INCHIKEY MTZBBNMLMNBNJL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012923.txt b/BAFG/MSBNK-BAFG-CSL23111012923.txt index 1787cd1da03..8ea721971fc 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012923.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012923.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(=CC=C1)C)NC(=O)C2=CC(=C(C=C2O)Cl)S(=O)(=O)N CH$IUPAC: InChI=1S/C15H15ClN2O4S/c1-8-4-3-5-9(2)14(8)18-15(20)10-6-13(23(17,21)22)11(16)7-12(10)19/h3-7,19H,1-2H3,(H,18,20)(H2,17,21,22) CH$LINK: CAS 14293-44-8 CH$LINK: INCHIKEY MTZBBNMLMNBNJL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012924.txt b/BAFG/MSBNK-BAFG-CSL23111012924.txt index a490a5e42bd..1962fc1c3a8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012924.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012924.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(=CC=C1)C)NC(=O)C2=CC(=C(C=C2O)Cl)S(=O)(=O)N CH$IUPAC: InChI=1S/C15H15ClN2O4S/c1-8-4-3-5-9(2)14(8)18-15(20)10-6-13(23(17,21)22)11(16)7-12(10)19/h3-7,19H,1-2H3,(H,18,20)(H2,17,21,22) CH$LINK: CAS 14293-44-8 CH$LINK: INCHIKEY MTZBBNMLMNBNJL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012925.txt b/BAFG/MSBNK-BAFG-CSL23111012925.txt index 48cd1b06a33..715ee5d155a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012925.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012925.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(=CC=C1)C)NC(=O)C2=CC(=C(C=C2O)Cl)S(=O)(=O)N CH$IUPAC: InChI=1S/C15H15ClN2O4S/c1-8-4-3-5-9(2)14(8)18-15(20)10-6-13(23(17,21)22)11(16)7-12(10)19/h3-7,19H,1-2H3,(H,18,20)(H2,17,21,22) CH$LINK: CAS 14293-44-8 CH$LINK: INCHIKEY MTZBBNMLMNBNJL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012926.txt b/BAFG/MSBNK-BAFG-CSL23111012926.txt index 84c79276e87..76d6b863194 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012926.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012926.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(=CC=C1)C)NC(=O)C2=CC(=C(C=C2O)Cl)S(=O)(=O)N CH$IUPAC: InChI=1S/C15H15ClN2O4S/c1-8-4-3-5-9(2)14(8)18-15(20)10-6-13(23(17,21)22)11(16)7-12(10)19/h3-7,19H,1-2H3,(H,18,20)(H2,17,21,22) CH$LINK: CAS 14293-44-8 CH$LINK: INCHIKEY MTZBBNMLMNBNJL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012927.txt b/BAFG/MSBNK-BAFG-CSL23111012927.txt index b3d035371fc..b157c7247f5 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012927.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012927.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(=CC=C1)C)NC(=O)C2=CC(=C(C=C2O)Cl)S(=O)(=O)N CH$IUPAC: InChI=1S/C15H15ClN2O4S/c1-8-4-3-5-9(2)14(8)18-15(20)10-6-13(23(17,21)22)11(16)7-12(10)19/h3-7,19H,1-2H3,(H,18,20)(H2,17,21,22) CH$LINK: CAS 14293-44-8 CH$LINK: INCHIKEY MTZBBNMLMNBNJL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012928.txt b/BAFG/MSBNK-BAFG-CSL23111012928.txt index f5fb079b168..3e91d26af28 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012928.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012928.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(=CC=C1)C)NC(=O)C2=CC(=C(C=C2O)Cl)S(=O)(=O)N CH$IUPAC: InChI=1S/C15H15ClN2O4S/c1-8-4-3-5-9(2)14(8)18-15(20)10-6-13(23(17,21)22)11(16)7-12(10)19/h3-7,19H,1-2H3,(H,18,20)(H2,17,21,22) CH$LINK: CAS 14293-44-8 CH$LINK: INCHIKEY MTZBBNMLMNBNJL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012929.txt b/BAFG/MSBNK-BAFG-CSL23111012929.txt index 7d712307fe7..80852101650 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012929.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012929.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(=CC=C1)C)NC(=O)C2=CC(=C(C=C2O)Cl)S(=O)(=O)N CH$IUPAC: InChI=1S/C15H15ClN2O4S/c1-8-4-3-5-9(2)14(8)18-15(20)10-6-13(23(17,21)22)11(16)7-12(10)19/h3-7,19H,1-2H3,(H,18,20)(H2,17,21,22) CH$LINK: CAS 14293-44-8 CH$LINK: INCHIKEY MTZBBNMLMNBNJL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012930.txt b/BAFG/MSBNK-BAFG-CSL23111012930.txt index 5d24fa4c0f0..e3abdc2bf80 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012930.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012930.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(=CC=C1)C)NC(=O)C2=CC(=C(C=C2O)Cl)S(=O)(=O)N CH$IUPAC: InChI=1S/C15H15ClN2O4S/c1-8-4-3-5-9(2)14(8)18-15(20)10-6-13(23(17,21)22)11(16)7-12(10)19/h3-7,19H,1-2H3,(H,18,20)(H2,17,21,22) CH$LINK: CAS 14293-44-8 CH$LINK: INCHIKEY MTZBBNMLMNBNJL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012931.txt b/BAFG/MSBNK-BAFG-CSL23111012931.txt index 66fa9f38b82..5a7107a5bba 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012931.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012931.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)CP(=O)(O)O CH$IUPAC: InChI=1S/C7H9O3P/c8-11(9,10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,8,9,10) CH$LINK: CAS 6881-57-8 CH$LINK: INCHIKEY OGBVRMYSNSKIEF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012932.txt b/BAFG/MSBNK-BAFG-CSL23111012932.txt index d8bb432b918..b69e60f1087 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012932.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012932.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)CP(=O)(O)O CH$IUPAC: InChI=1S/C7H9O3P/c8-11(9,10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,8,9,10) CH$LINK: CAS 6881-57-8 CH$LINK: INCHIKEY OGBVRMYSNSKIEF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012933.txt b/BAFG/MSBNK-BAFG-CSL23111012933.txt index 3b0f7011892..759b681fc8a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012933.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012933.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)CP(=O)(O)O CH$IUPAC: InChI=1S/C7H9O3P/c8-11(9,10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,8,9,10) CH$LINK: CAS 6881-57-8 CH$LINK: INCHIKEY OGBVRMYSNSKIEF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012934.txt b/BAFG/MSBNK-BAFG-CSL23111012934.txt index 2a26aade30a..17b50d3749f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012934.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012934.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)CP(=O)(O)O CH$IUPAC: InChI=1S/C7H9O3P/c8-11(9,10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,8,9,10) CH$LINK: CAS 6881-57-8 CH$LINK: INCHIKEY OGBVRMYSNSKIEF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012935.txt b/BAFG/MSBNK-BAFG-CSL23111012935.txt index 97f3603bdc1..d37e0163433 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012935.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012935.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)CP(=O)(O)O CH$IUPAC: InChI=1S/C7H9O3P/c8-11(9,10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,8,9,10) CH$LINK: CAS 6881-57-8 CH$LINK: INCHIKEY OGBVRMYSNSKIEF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012936.txt b/BAFG/MSBNK-BAFG-CSL23111012936.txt index e9199271102..675fe1fe849 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012936.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012936.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)CP(=O)(O)O CH$IUPAC: InChI=1S/C7H9O3P/c8-11(9,10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,8,9,10) CH$LINK: CAS 6881-57-8 CH$LINK: INCHIKEY OGBVRMYSNSKIEF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012937.txt b/BAFG/MSBNK-BAFG-CSL23111012937.txt index e15e6c31a51..c99e9f2bec4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012937.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012937.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)CP(=O)(O)O CH$IUPAC: InChI=1S/C7H9O3P/c8-11(9,10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,8,9,10) CH$LINK: CAS 6881-57-8 CH$LINK: INCHIKEY OGBVRMYSNSKIEF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012938.txt b/BAFG/MSBNK-BAFG-CSL23111012938.txt index 204adc27c58..66f8272ddaa 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012938.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012938.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)CP(=O)(O)O CH$IUPAC: InChI=1S/C7H9O3P/c8-11(9,10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,8,9,10) CH$LINK: CAS 6881-57-8 CH$LINK: INCHIKEY OGBVRMYSNSKIEF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012939.txt b/BAFG/MSBNK-BAFG-CSL23111012939.txt index 483fc7a5bc7..ad55a0bde79 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012939.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012939.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)CP(=O)(O)O CH$IUPAC: InChI=1S/C7H9O3P/c8-11(9,10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,8,9,10) CH$LINK: CAS 6881-57-8 CH$LINK: INCHIKEY OGBVRMYSNSKIEF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012940.txt b/BAFG/MSBNK-BAFG-CSL23111012940.txt index c498553f1f5..2e7440d3c01 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012940.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012940.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)CP(=O)(O)O CH$IUPAC: InChI=1S/C7H9O3P/c8-11(9,10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,8,9,10) CH$LINK: CAS 6881-57-8 CH$LINK: INCHIKEY OGBVRMYSNSKIEF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012941.txt b/BAFG/MSBNK-BAFG-CSL23111012941.txt index d12775d3673..0e66cc31a01 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012941.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012941.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)CP(=O)(O)O CH$IUPAC: InChI=1S/C7H9O3P/c8-11(9,10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,8,9,10) CH$LINK: CAS 6881-57-8 CH$LINK: INCHIKEY OGBVRMYSNSKIEF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012942.txt b/BAFG/MSBNK-BAFG-CSL23111012942.txt index 6308e52b5e0..5629ed64713 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012942.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012942.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)CP(=O)(O)O CH$IUPAC: InChI=1S/C7H9O3P/c8-11(9,10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,8,9,10) CH$LINK: CAS 6881-57-8 CH$LINK: INCHIKEY OGBVRMYSNSKIEF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012943.txt b/BAFG/MSBNK-BAFG-CSL23111012943.txt index 15a90f1079a..92bb925d607 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012943.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012943.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)CP(=O)(O)O CH$IUPAC: InChI=1S/C7H9O3P/c8-11(9,10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,8,9,10) CH$LINK: CAS 6881-57-8 CH$LINK: INCHIKEY OGBVRMYSNSKIEF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012944.txt b/BAFG/MSBNK-BAFG-CSL23111012944.txt index 0c83abda2ee..b3111149ff0 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012944.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012944.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)CP(=O)(O)O CH$IUPAC: InChI=1S/C7H9O3P/c8-11(9,10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,8,9,10) CH$LINK: CAS 6881-57-8 CH$LINK: INCHIKEY OGBVRMYSNSKIEF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012945.txt b/BAFG/MSBNK-BAFG-CSL23111012945.txt index a4cdf4bdfd5..91c16fd999c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012945.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012945.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)CP(=O)(O)O CH$IUPAC: InChI=1S/C7H9O3P/c8-11(9,10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,8,9,10) CH$LINK: CAS 6881-57-8 CH$LINK: INCHIKEY OGBVRMYSNSKIEF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012946.txt b/BAFG/MSBNK-BAFG-CSL23111012946.txt index 1716d59814f..0259531c99c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012946.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012946.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)CP(=O)(O)O CH$IUPAC: InChI=1S/C7H9O3P/c8-11(9,10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,8,9,10) CH$LINK: CAS 6881-57-8 CH$LINK: INCHIKEY OGBVRMYSNSKIEF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012947.txt b/BAFG/MSBNK-BAFG-CSL23111012947.txt index 9f0def7edac..fc7c004c2b5 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012947.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012947.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)COP(=O)(O)OCC2=CC=CC=C2 CH$IUPAC: InChI=1S/C14H15O4P/c15-19(16,17-11-13-7-3-1-4-8-13)18-12-14-9-5-2-6-10-14/h1-10H,11-12H2,(H,15,16) CH$LINK: CAS 1623-08-1 CH$LINK: INCHIKEY HDFFVHSMHLDSLO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012948.txt b/BAFG/MSBNK-BAFG-CSL23111012948.txt index 9f3fb718882..340fd0d809e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012948.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012948.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)COP(=O)(O)OCC2=CC=CC=C2 CH$IUPAC: InChI=1S/C14H15O4P/c15-19(16,17-11-13-7-3-1-4-8-13)18-12-14-9-5-2-6-10-14/h1-10H,11-12H2,(H,15,16) CH$LINK: CAS 1623-08-1 CH$LINK: INCHIKEY HDFFVHSMHLDSLO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012949.txt b/BAFG/MSBNK-BAFG-CSL23111012949.txt index cb60c9886fb..454861fbc21 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012949.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012949.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)COP(=O)(O)OCC2=CC=CC=C2 CH$IUPAC: InChI=1S/C14H15O4P/c15-19(16,17-11-13-7-3-1-4-8-13)18-12-14-9-5-2-6-10-14/h1-10H,11-12H2,(H,15,16) CH$LINK: CAS 1623-08-1 CH$LINK: INCHIKEY HDFFVHSMHLDSLO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012950.txt b/BAFG/MSBNK-BAFG-CSL23111012950.txt index 563b55539a8..baa48b48097 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012950.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012950.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)COP(=O)(O)OCC2=CC=CC=C2 CH$IUPAC: InChI=1S/C14H15O4P/c15-19(16,17-11-13-7-3-1-4-8-13)18-12-14-9-5-2-6-10-14/h1-10H,11-12H2,(H,15,16) CH$LINK: CAS 1623-08-1 CH$LINK: INCHIKEY HDFFVHSMHLDSLO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012951.txt b/BAFG/MSBNK-BAFG-CSL23111012951.txt index cde49549238..f588922a1b8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012951.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012951.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)COP(=O)(O)OCC2=CC=CC=C2 CH$IUPAC: InChI=1S/C14H15O4P/c15-19(16,17-11-13-7-3-1-4-8-13)18-12-14-9-5-2-6-10-14/h1-10H,11-12H2,(H,15,16) CH$LINK: CAS 1623-08-1 CH$LINK: INCHIKEY HDFFVHSMHLDSLO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012952.txt b/BAFG/MSBNK-BAFG-CSL23111012952.txt index 194efea34fe..16a5852629d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012952.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012952.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)COP(=O)(O)OCC2=CC=CC=C2 CH$IUPAC: InChI=1S/C14H15O4P/c15-19(16,17-11-13-7-3-1-4-8-13)18-12-14-9-5-2-6-10-14/h1-10H,11-12H2,(H,15,16) CH$LINK: CAS 1623-08-1 CH$LINK: INCHIKEY HDFFVHSMHLDSLO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012953.txt b/BAFG/MSBNK-BAFG-CSL23111012953.txt index a9aa8c850f6..193a6d7d849 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012953.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012953.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)COP(=O)(O)OCC2=CC=CC=C2 CH$IUPAC: InChI=1S/C14H15O4P/c15-19(16,17-11-13-7-3-1-4-8-13)18-12-14-9-5-2-6-10-14/h1-10H,11-12H2,(H,15,16) CH$LINK: CAS 1623-08-1 CH$LINK: INCHIKEY HDFFVHSMHLDSLO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012954.txt b/BAFG/MSBNK-BAFG-CSL23111012954.txt index 47afa9c2b49..66f6df75a32 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012954.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012954.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)COP(=O)(O)OCC2=CC=CC=C2 CH$IUPAC: InChI=1S/C14H15O4P/c15-19(16,17-11-13-7-3-1-4-8-13)18-12-14-9-5-2-6-10-14/h1-10H,11-12H2,(H,15,16) CH$LINK: CAS 1623-08-1 CH$LINK: INCHIKEY HDFFVHSMHLDSLO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012955.txt b/BAFG/MSBNK-BAFG-CSL23111012955.txt index fd2a1fbf2b7..a5ac7b56a78 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012955.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012955.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)COP(=O)(O)OCC2=CC=CC=C2 CH$IUPAC: InChI=1S/C14H15O4P/c15-19(16,17-11-13-7-3-1-4-8-13)18-12-14-9-5-2-6-10-14/h1-10H,11-12H2,(H,15,16) CH$LINK: CAS 1623-08-1 CH$LINK: INCHIKEY HDFFVHSMHLDSLO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012956.txt b/BAFG/MSBNK-BAFG-CSL23111012956.txt index 0d6a4bc166f..a509606c0b9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012956.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012956.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)COP(=O)(O)OCC2=CC=CC=C2 CH$IUPAC: InChI=1S/C14H15O4P/c15-19(16,17-11-13-7-3-1-4-8-13)18-12-14-9-5-2-6-10-14/h1-10H,11-12H2,(H,15,16) CH$LINK: CAS 1623-08-1 CH$LINK: INCHIKEY HDFFVHSMHLDSLO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012957.txt b/BAFG/MSBNK-BAFG-CSL23111012957.txt index 9faf7a91b9f..97a69666682 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012957.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012957.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)COP(=O)(O)OCC2=CC=CC=C2 CH$IUPAC: InChI=1S/C14H15O4P/c15-19(16,17-11-13-7-3-1-4-8-13)18-12-14-9-5-2-6-10-14/h1-10H,11-12H2,(H,15,16) CH$LINK: CAS 1623-08-1 CH$LINK: INCHIKEY HDFFVHSMHLDSLO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012958.txt b/BAFG/MSBNK-BAFG-CSL23111012958.txt index 64e65ba4c93..26001fccf0e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012958.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012958.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)COP(=O)(O)OCC2=CC=CC=C2 CH$IUPAC: InChI=1S/C14H15O4P/c15-19(16,17-11-13-7-3-1-4-8-13)18-12-14-9-5-2-6-10-14/h1-10H,11-12H2,(H,15,16) CH$LINK: CAS 1623-08-1 CH$LINK: INCHIKEY HDFFVHSMHLDSLO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012959.txt b/BAFG/MSBNK-BAFG-CSL23111012959.txt index 41dda0acd87..ef243ac50d4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012959.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012959.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)COP(=O)(O)OCC2=CC=CC=C2 CH$IUPAC: InChI=1S/C14H15O4P/c15-19(16,17-11-13-7-3-1-4-8-13)18-12-14-9-5-2-6-10-14/h1-10H,11-12H2,(H,15,16) CH$LINK: CAS 1623-08-1 CH$LINK: INCHIKEY HDFFVHSMHLDSLO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012960.txt b/BAFG/MSBNK-BAFG-CSL23111012960.txt index f79e8bf5f91..3bbbddb7db4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012960.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012960.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)COP(=O)(O)OCC2=CC=CC=C2 CH$IUPAC: InChI=1S/C14H15O4P/c15-19(16,17-11-13-7-3-1-4-8-13)18-12-14-9-5-2-6-10-14/h1-10H,11-12H2,(H,15,16) CH$LINK: CAS 1623-08-1 CH$LINK: INCHIKEY HDFFVHSMHLDSLO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012961.txt b/BAFG/MSBNK-BAFG-CSL23111012961.txt index c2d98017465..f6ea548f2ca 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012961.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012961.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)COP(=O)(O)OCC2=CC=CC=C2 CH$IUPAC: InChI=1S/C14H15O4P/c15-19(16,17-11-13-7-3-1-4-8-13)18-12-14-9-5-2-6-10-14/h1-10H,11-12H2,(H,15,16) CH$LINK: CAS 1623-08-1 CH$LINK: INCHIKEY HDFFVHSMHLDSLO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012962.txt b/BAFG/MSBNK-BAFG-CSL23111012962.txt index d8f2830034a..b793db81e8e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012962.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012962.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)COP(=O)(O)OCC2=CC=CC=C2 CH$IUPAC: InChI=1S/C14H15O4P/c15-19(16,17-11-13-7-3-1-4-8-13)18-12-14-9-5-2-6-10-14/h1-10H,11-12H2,(H,15,16) CH$LINK: CAS 1623-08-1 CH$LINK: INCHIKEY HDFFVHSMHLDSLO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012963.txt b/BAFG/MSBNK-BAFG-CSL23111012963.txt index 0065d159b75..f0b8406a53c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012963.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012963.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCP(=O)(O)O CH$IUPAC: InChI=1S/C4H11O3P/c1-2-3-4-8(5,6)7/h2-4H2,1H3,(H2,5,6,7) CH$LINK: CAS 3321-64-0 CH$LINK: INCHIKEY UOKRBSXOBUKDGE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001302; Organic compounds; Organic acids and derivatives; Organic phosphonic acids and derivatives; Organic phosphonic acids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012964.txt b/BAFG/MSBNK-BAFG-CSL23111012964.txt index 1dd58f30afc..0fd6fabbf1d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012964.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012964.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCP(=O)(O)O CH$IUPAC: InChI=1S/C4H11O3P/c1-2-3-4-8(5,6)7/h2-4H2,1H3,(H2,5,6,7) CH$LINK: CAS 3321-64-0 CH$LINK: INCHIKEY UOKRBSXOBUKDGE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001302; Organic compounds; Organic acids and derivatives; Organic phosphonic acids and derivatives; Organic phosphonic acids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012965.txt b/BAFG/MSBNK-BAFG-CSL23111012965.txt index 5144259a7ed..34c314dc5c4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012965.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012965.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCP(=O)(O)O CH$IUPAC: InChI=1S/C4H11O3P/c1-2-3-4-8(5,6)7/h2-4H2,1H3,(H2,5,6,7) CH$LINK: CAS 3321-64-0 CH$LINK: INCHIKEY UOKRBSXOBUKDGE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001302; Organic compounds; Organic acids and derivatives; Organic phosphonic acids and derivatives; Organic phosphonic acids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012966.txt b/BAFG/MSBNK-BAFG-CSL23111012966.txt index 643efb36652..ce0132dc57e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012966.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012966.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCP(=O)(O)O CH$IUPAC: InChI=1S/C4H11O3P/c1-2-3-4-8(5,6)7/h2-4H2,1H3,(H2,5,6,7) CH$LINK: CAS 3321-64-0 CH$LINK: INCHIKEY UOKRBSXOBUKDGE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001302; Organic compounds; Organic acids and derivatives; Organic phosphonic acids and derivatives; Organic phosphonic acids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012967.txt b/BAFG/MSBNK-BAFG-CSL23111012967.txt index fc7714c2be5..0ce9f34b7ac 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012967.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012967.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCP(=O)(O)O CH$IUPAC: InChI=1S/C4H11O3P/c1-2-3-4-8(5,6)7/h2-4H2,1H3,(H2,5,6,7) CH$LINK: CAS 3321-64-0 CH$LINK: INCHIKEY UOKRBSXOBUKDGE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001302; Organic compounds; Organic acids and derivatives; Organic phosphonic acids and derivatives; Organic phosphonic acids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012968.txt b/BAFG/MSBNK-BAFG-CSL23111012968.txt index ef9f2fd262c..b49abe49702 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012968.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012968.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCP(=O)(O)O CH$IUPAC: InChI=1S/C4H11O3P/c1-2-3-4-8(5,6)7/h2-4H2,1H3,(H2,5,6,7) CH$LINK: CAS 3321-64-0 CH$LINK: INCHIKEY UOKRBSXOBUKDGE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001302; Organic compounds; Organic acids and derivatives; Organic phosphonic acids and derivatives; Organic phosphonic acids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012969.txt b/BAFG/MSBNK-BAFG-CSL23111012969.txt index 2362d2545f7..b2bc5ec2364 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012969.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012969.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCP(=O)(O)O CH$IUPAC: InChI=1S/C4H11O3P/c1-2-3-4-8(5,6)7/h2-4H2,1H3,(H2,5,6,7) CH$LINK: CAS 3321-64-0 CH$LINK: INCHIKEY UOKRBSXOBUKDGE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001302; Organic compounds; Organic acids and derivatives; Organic phosphonic acids and derivatives; Organic phosphonic acids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012970.txt b/BAFG/MSBNK-BAFG-CSL23111012970.txt index 0406a251f8a..e3fec67a0e9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012970.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012970.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCP(=O)(O)O CH$IUPAC: InChI=1S/C4H11O3P/c1-2-3-4-8(5,6)7/h2-4H2,1H3,(H2,5,6,7) CH$LINK: CAS 3321-64-0 CH$LINK: INCHIKEY UOKRBSXOBUKDGE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001302; Organic compounds; Organic acids and derivatives; Organic phosphonic acids and derivatives; Organic phosphonic acids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012971.txt b/BAFG/MSBNK-BAFG-CSL23111012971.txt index 9ac26d2d7d3..77605ff61c7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012971.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012971.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCP(=O)(O)O CH$IUPAC: InChI=1S/C4H11O3P/c1-2-3-4-8(5,6)7/h2-4H2,1H3,(H2,5,6,7) CH$LINK: CAS 3321-64-0 CH$LINK: INCHIKEY UOKRBSXOBUKDGE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001302; Organic compounds; Organic acids and derivatives; Organic phosphonic acids and derivatives; Organic phosphonic acids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012972.txt b/BAFG/MSBNK-BAFG-CSL23111012972.txt index dda5c5b6e88..099a71dafac 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012972.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012972.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCP(=O)(O)O CH$IUPAC: InChI=1S/C4H11O3P/c1-2-3-4-8(5,6)7/h2-4H2,1H3,(H2,5,6,7) CH$LINK: CAS 3321-64-0 CH$LINK: INCHIKEY UOKRBSXOBUKDGE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001302; Organic compounds; Organic acids and derivatives; Organic phosphonic acids and derivatives; Organic phosphonic acids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012973.txt b/BAFG/MSBNK-BAFG-CSL23111012973.txt index 2fdaac5d81b..da102002735 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012973.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012973.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCP(=O)(O)O CH$IUPAC: InChI=1S/C4H11O3P/c1-2-3-4-8(5,6)7/h2-4H2,1H3,(H2,5,6,7) CH$LINK: CAS 3321-64-0 CH$LINK: INCHIKEY UOKRBSXOBUKDGE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001302; Organic compounds; Organic acids and derivatives; Organic phosphonic acids and derivatives; Organic phosphonic acids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012974.txt b/BAFG/MSBNK-BAFG-CSL23111012974.txt index 75f884bdb1d..d814ce1db12 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012974.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012974.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCP(=O)(O)O CH$IUPAC: InChI=1S/C4H11O3P/c1-2-3-4-8(5,6)7/h2-4H2,1H3,(H2,5,6,7) CH$LINK: CAS 3321-64-0 CH$LINK: INCHIKEY UOKRBSXOBUKDGE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001302; Organic compounds; Organic acids and derivatives; Organic phosphonic acids and derivatives; Organic phosphonic acids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012975.txt b/BAFG/MSBNK-BAFG-CSL23111012975.txt index 3a2de81f611..970a8a3e7a1 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012975.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012975.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCP(=O)(O)O CH$IUPAC: InChI=1S/C4H11O3P/c1-2-3-4-8(5,6)7/h2-4H2,1H3,(H2,5,6,7) CH$LINK: CAS 3321-64-0 CH$LINK: INCHIKEY UOKRBSXOBUKDGE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001302; Organic compounds; Organic acids and derivatives; Organic phosphonic acids and derivatives; Organic phosphonic acids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012976.txt b/BAFG/MSBNK-BAFG-CSL23111012976.txt index b35e2ea0303..888c72ec245 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012976.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012976.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCP(=O)(O)O CH$IUPAC: InChI=1S/C4H11O3P/c1-2-3-4-8(5,6)7/h2-4H2,1H3,(H2,5,6,7) CH$LINK: CAS 3321-64-0 CH$LINK: INCHIKEY UOKRBSXOBUKDGE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001302; Organic compounds; Organic acids and derivatives; Organic phosphonic acids and derivatives; Organic phosphonic acids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012977.txt b/BAFG/MSBNK-BAFG-CSL23111012977.txt index 91ac8686174..2a4881711ea 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012977.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012977.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCP(=O)(O)O CH$IUPAC: InChI=1S/C4H11O3P/c1-2-3-4-8(5,6)7/h2-4H2,1H3,(H2,5,6,7) CH$LINK: CAS 3321-64-0 CH$LINK: INCHIKEY UOKRBSXOBUKDGE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001302; Organic compounds; Organic acids and derivatives; Organic phosphonic acids and derivatives; Organic phosphonic acids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012978.txt b/BAFG/MSBNK-BAFG-CSL23111012978.txt index c89f28a0f53..7c38b65abcf 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012978.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012978.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCP(=O)(O)O CH$IUPAC: InChI=1S/C4H11O3P/c1-2-3-4-8(5,6)7/h2-4H2,1H3,(H2,5,6,7) CH$LINK: CAS 3321-64-0 CH$LINK: INCHIKEY UOKRBSXOBUKDGE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001302; Organic compounds; Organic acids and derivatives; Organic phosphonic acids and derivatives; Organic phosphonic acids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012980.txt b/BAFG/MSBNK-BAFG-CSL23111012980.txt index 6ed3012b074..53c3a253c4a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012980.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012980.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)(C)P(=O)(O)O CH$IUPAC: InChI=1S/C4H11O3P/c1-4(2,3)8(5,6)7/h1-3H3,(H2,5,6,7) CH$LINK: CAS 4923-84-6 CH$LINK: INCHIKEY OGDSVONAYZTTDA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001302; Organic compounds; Organic acids and derivatives; Organic phosphonic acids and derivatives; Organic phosphonic acids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012981.txt b/BAFG/MSBNK-BAFG-CSL23111012981.txt index 55e80a0bdcf..9d25f3fe9a8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012981.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012981.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)(C)P(=O)(O)O CH$IUPAC: InChI=1S/C4H11O3P/c1-4(2,3)8(5,6)7/h1-3H3,(H2,5,6,7) CH$LINK: CAS 4923-84-6 CH$LINK: INCHIKEY OGDSVONAYZTTDA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001302; Organic compounds; Organic acids and derivatives; Organic phosphonic acids and derivatives; Organic phosphonic acids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012982.txt b/BAFG/MSBNK-BAFG-CSL23111012982.txt index d67749318e5..448e2390bc9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012982.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012982.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)(C)P(=O)(O)O CH$IUPAC: InChI=1S/C4H11O3P/c1-4(2,3)8(5,6)7/h1-3H3,(H2,5,6,7) CH$LINK: CAS 4923-84-6 CH$LINK: INCHIKEY OGDSVONAYZTTDA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001302; Organic compounds; Organic acids and derivatives; Organic phosphonic acids and derivatives; Organic phosphonic acids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012983.txt b/BAFG/MSBNK-BAFG-CSL23111012983.txt index 5bf79842397..fdd526bf4f9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012983.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012983.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)(C)P(=O)(O)O CH$IUPAC: InChI=1S/C4H11O3P/c1-4(2,3)8(5,6)7/h1-3H3,(H2,5,6,7) CH$LINK: CAS 4923-84-6 CH$LINK: INCHIKEY OGDSVONAYZTTDA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001302; Organic compounds; Organic acids and derivatives; Organic phosphonic acids and derivatives; Organic phosphonic acids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012984.txt b/BAFG/MSBNK-BAFG-CSL23111012984.txt index e0536cba25d..f05517d1698 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012984.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012984.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)(C)P(=O)(O)O CH$IUPAC: InChI=1S/C4H11O3P/c1-4(2,3)8(5,6)7/h1-3H3,(H2,5,6,7) CH$LINK: CAS 4923-84-6 CH$LINK: INCHIKEY OGDSVONAYZTTDA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001302; Organic compounds; Organic acids and derivatives; Organic phosphonic acids and derivatives; Organic phosphonic acids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012985.txt b/BAFG/MSBNK-BAFG-CSL23111012985.txt index 0fc7441807c..818cdb3dbd4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012985.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012985.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)(C)P(=O)(O)O CH$IUPAC: InChI=1S/C4H11O3P/c1-4(2,3)8(5,6)7/h1-3H3,(H2,5,6,7) CH$LINK: CAS 4923-84-6 CH$LINK: INCHIKEY OGDSVONAYZTTDA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001302; Organic compounds; Organic acids and derivatives; Organic phosphonic acids and derivatives; Organic phosphonic acids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012986.txt b/BAFG/MSBNK-BAFG-CSL23111012986.txt index 78d0d452cd7..5ace0694702 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012986.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012986.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)(C)P(=O)(O)O CH$IUPAC: InChI=1S/C4H11O3P/c1-4(2,3)8(5,6)7/h1-3H3,(H2,5,6,7) CH$LINK: CAS 4923-84-6 CH$LINK: INCHIKEY OGDSVONAYZTTDA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001302; Organic compounds; Organic acids and derivatives; Organic phosphonic acids and derivatives; Organic phosphonic acids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012987.txt b/BAFG/MSBNK-BAFG-CSL23111012987.txt index 5810b7d2e5b..32c5f055487 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012987.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012987.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)(C)P(=O)(O)O CH$IUPAC: InChI=1S/C4H11O3P/c1-4(2,3)8(5,6)7/h1-3H3,(H2,5,6,7) CH$LINK: CAS 4923-84-6 CH$LINK: INCHIKEY OGDSVONAYZTTDA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001302; Organic compounds; Organic acids and derivatives; Organic phosphonic acids and derivatives; Organic phosphonic acids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012988.txt b/BAFG/MSBNK-BAFG-CSL23111012988.txt index 6f5247cacd0..540ddcea7e2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012988.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012988.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)(C)P(=O)(O)O CH$IUPAC: InChI=1S/C4H11O3P/c1-4(2,3)8(5,6)7/h1-3H3,(H2,5,6,7) CH$LINK: CAS 4923-84-6 CH$LINK: INCHIKEY OGDSVONAYZTTDA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001302; Organic compounds; Organic acids and derivatives; Organic phosphonic acids and derivatives; Organic phosphonic acids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012989.txt b/BAFG/MSBNK-BAFG-CSL23111012989.txt index 21d915ea8b4..095dbee8121 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012989.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012989.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)(C)P(=O)(O)O CH$IUPAC: InChI=1S/C4H11O3P/c1-4(2,3)8(5,6)7/h1-3H3,(H2,5,6,7) CH$LINK: CAS 4923-84-6 CH$LINK: INCHIKEY OGDSVONAYZTTDA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001302; Organic compounds; Organic acids and derivatives; Organic phosphonic acids and derivatives; Organic phosphonic acids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012990.txt b/BAFG/MSBNK-BAFG-CSL23111012990.txt index 74f9e528244..c8704247509 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012990.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012990.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)(C)P(=O)(O)O CH$IUPAC: InChI=1S/C4H11O3P/c1-4(2,3)8(5,6)7/h1-3H3,(H2,5,6,7) CH$LINK: CAS 4923-84-6 CH$LINK: INCHIKEY OGDSVONAYZTTDA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001302; Organic compounds; Organic acids and derivatives; Organic phosphonic acids and derivatives; Organic phosphonic acids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012991.txt b/BAFG/MSBNK-BAFG-CSL23111012991.txt index 4659bf81555..d87f94edf32 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012991.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012991.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)(C)P(=O)(O)O CH$IUPAC: InChI=1S/C4H11O3P/c1-4(2,3)8(5,6)7/h1-3H3,(H2,5,6,7) CH$LINK: CAS 4923-84-6 CH$LINK: INCHIKEY OGDSVONAYZTTDA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001302; Organic compounds; Organic acids and derivatives; Organic phosphonic acids and derivatives; Organic phosphonic acids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012992.txt b/BAFG/MSBNK-BAFG-CSL23111012992.txt index c4843710610..3aa91385f41 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012992.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012992.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)(C)P(=O)(O)O CH$IUPAC: InChI=1S/C4H11O3P/c1-4(2,3)8(5,6)7/h1-3H3,(H2,5,6,7) CH$LINK: CAS 4923-84-6 CH$LINK: INCHIKEY OGDSVONAYZTTDA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001302; Organic compounds; Organic acids and derivatives; Organic phosphonic acids and derivatives; Organic phosphonic acids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012993.txt b/BAFG/MSBNK-BAFG-CSL23111012993.txt index b668ce3cec7..fa0adc1f6f7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012993.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012993.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)(C)P(=O)(O)O CH$IUPAC: InChI=1S/C4H11O3P/c1-4(2,3)8(5,6)7/h1-3H3,(H2,5,6,7) CH$LINK: CAS 4923-84-6 CH$LINK: INCHIKEY OGDSVONAYZTTDA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001302; Organic compounds; Organic acids and derivatives; Organic phosphonic acids and derivatives; Organic phosphonic acids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012994.txt b/BAFG/MSBNK-BAFG-CSL23111012994.txt index fba719d9e1b..0b7094cb6a0 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012994.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012994.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)(C)P(=O)(O)O CH$IUPAC: InChI=1S/C4H11O3P/c1-4(2,3)8(5,6)7/h1-3H3,(H2,5,6,7) CH$LINK: CAS 4923-84-6 CH$LINK: INCHIKEY OGDSVONAYZTTDA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001302; Organic compounds; Organic acids and derivatives; Organic phosphonic acids and derivatives; Organic phosphonic acids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012995.txt b/BAFG/MSBNK-BAFG-CSL23111012995.txt index c3a3bc5dfff..44333daa4c7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012995.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012995.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)(C)P(=O)(O)O CH$IUPAC: InChI=1S/C4H11O3P/c1-4(2,3)8(5,6)7/h1-3H3,(H2,5,6,7) CH$LINK: CAS 4923-84-6 CH$LINK: INCHIKEY OGDSVONAYZTTDA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001302; Organic compounds; Organic acids and derivatives; Organic phosphonic acids and derivatives; Organic phosphonic acids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012996.txt b/BAFG/MSBNK-BAFG-CSL23111012996.txt index c5916ae34d5..74a007be809 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012996.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012996.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC2=C(C(=C1)O)C(=O)C3=C(C=C(C=C3C2=O)C(=O)O)O CH$IUPAC: InChI=1S/C15H8O6/c16-9-3-1-2-7-11(9)14(19)12-8(13(7)18)4-6(15(20)21)5-10(12)17/h1-5,16-17H,(H,20,21) CH$LINK: CAS 478-43-3 CH$LINK: INCHIKEY FCDLCPWAQCPTKC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001911; Organic compounds; Benzenoids; Anthracenes; Anthracenecarboxylic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012997.txt b/BAFG/MSBNK-BAFG-CSL23111012997.txt index fba865638a1..3a3f263ea9c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012997.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012997.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC2=C(C(=C1)O)C(=O)C3=C(C=C(C=C3C2=O)C(=O)O)O CH$IUPAC: InChI=1S/C15H8O6/c16-9-3-1-2-7-11(9)14(19)12-8(13(7)18)4-6(15(20)21)5-10(12)17/h1-5,16-17H,(H,20,21) CH$LINK: CAS 478-43-3 CH$LINK: INCHIKEY FCDLCPWAQCPTKC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001911; Organic compounds; Benzenoids; Anthracenes; Anthracenecarboxylic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012998.txt b/BAFG/MSBNK-BAFG-CSL23111012998.txt index 0048d6727f1..f15693d17c3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012998.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012998.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC2=C(C(=C1)O)C(=O)C3=C(C=C(C=C3C2=O)C(=O)O)O CH$IUPAC: InChI=1S/C15H8O6/c16-9-3-1-2-7-11(9)14(19)12-8(13(7)18)4-6(15(20)21)5-10(12)17/h1-5,16-17H,(H,20,21) CH$LINK: CAS 478-43-3 CH$LINK: INCHIKEY FCDLCPWAQCPTKC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001911; Organic compounds; Benzenoids; Anthracenes; Anthracenecarboxylic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111012999.txt b/BAFG/MSBNK-BAFG-CSL23111012999.txt index 33cdc7b8b27..91233eeedcc 100644 --- a/BAFG/MSBNK-BAFG-CSL23111012999.txt +++ b/BAFG/MSBNK-BAFG-CSL23111012999.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC2=C(C(=C1)O)C(=O)C3=C(C=C(C=C3C2=O)C(=O)O)O CH$IUPAC: InChI=1S/C15H8O6/c16-9-3-1-2-7-11(9)14(19)12-8(13(7)18)4-6(15(20)21)5-10(12)17/h1-5,16-17H,(H,20,21) CH$LINK: CAS 478-43-3 CH$LINK: INCHIKEY FCDLCPWAQCPTKC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001911; Organic compounds; Benzenoids; Anthracenes; Anthracenecarboxylic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013000.txt b/BAFG/MSBNK-BAFG-CSL23111013000.txt index 8587b8550e3..26496a40700 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013000.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013000.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC2=C(C(=C1)O)C(=O)C3=C(C=C(C=C3C2=O)C(=O)O)O CH$IUPAC: InChI=1S/C15H8O6/c16-9-3-1-2-7-11(9)14(19)12-8(13(7)18)4-6(15(20)21)5-10(12)17/h1-5,16-17H,(H,20,21) CH$LINK: CAS 478-43-3 CH$LINK: INCHIKEY FCDLCPWAQCPTKC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001911; Organic compounds; Benzenoids; Anthracenes; Anthracenecarboxylic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013001.txt b/BAFG/MSBNK-BAFG-CSL23111013001.txt index bc86feefc91..89eddd0c2d9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013001.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013001.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC2=C(C(=C1)O)C(=O)C3=C(C=C(C=C3C2=O)C(=O)O)O CH$IUPAC: InChI=1S/C15H8O6/c16-9-3-1-2-7-11(9)14(19)12-8(13(7)18)4-6(15(20)21)5-10(12)17/h1-5,16-17H,(H,20,21) CH$LINK: CAS 478-43-3 CH$LINK: INCHIKEY FCDLCPWAQCPTKC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001911; Organic compounds; Benzenoids; Anthracenes; Anthracenecarboxylic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013002.txt b/BAFG/MSBNK-BAFG-CSL23111013002.txt index ae5abc298e0..5791e5d065f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013002.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013002.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC2=C(C(=C1)O)C(=O)C3=C(C=C(C=C3C2=O)C(=O)O)O CH$IUPAC: InChI=1S/C15H8O6/c16-9-3-1-2-7-11(9)14(19)12-8(13(7)18)4-6(15(20)21)5-10(12)17/h1-5,16-17H,(H,20,21) CH$LINK: CAS 478-43-3 CH$LINK: INCHIKEY FCDLCPWAQCPTKC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001911; Organic compounds; Benzenoids; Anthracenes; Anthracenecarboxylic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013003.txt b/BAFG/MSBNK-BAFG-CSL23111013003.txt index 386ec03e485..da1c86e4442 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013003.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013003.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC2=C(C(=C1)O)C(=O)C3=C(C=C(C=C3C2=O)C(=O)O)O CH$IUPAC: InChI=1S/C15H8O6/c16-9-3-1-2-7-11(9)14(19)12-8(13(7)18)4-6(15(20)21)5-10(12)17/h1-5,16-17H,(H,20,21) CH$LINK: CAS 478-43-3 CH$LINK: INCHIKEY FCDLCPWAQCPTKC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001911; Organic compounds; Benzenoids; Anthracenes; Anthracenecarboxylic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013004.txt b/BAFG/MSBNK-BAFG-CSL23111013004.txt index a7e2f21b00f..2d7dc05e909 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013004.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013004.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC2=C(C(=C1)O)C(=O)C3=C(C=C(C=C3C2=O)C(=O)O)O CH$IUPAC: InChI=1S/C15H8O6/c16-9-3-1-2-7-11(9)14(19)12-8(13(7)18)4-6(15(20)21)5-10(12)17/h1-5,16-17H,(H,20,21) CH$LINK: CAS 478-43-3 CH$LINK: INCHIKEY FCDLCPWAQCPTKC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001911; Organic compounds; Benzenoids; Anthracenes; Anthracenecarboxylic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013005.txt b/BAFG/MSBNK-BAFG-CSL23111013005.txt index ff16c64c628..d4e3560d390 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013005.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013005.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC2=C(C(=C1)O)C(=O)C3=C(C=C(C=C3C2=O)C(=O)O)O CH$IUPAC: InChI=1S/C15H8O6/c16-9-3-1-2-7-11(9)14(19)12-8(13(7)18)4-6(15(20)21)5-10(12)17/h1-5,16-17H,(H,20,21) CH$LINK: CAS 478-43-3 CH$LINK: INCHIKEY FCDLCPWAQCPTKC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001911; Organic compounds; Benzenoids; Anthracenes; Anthracenecarboxylic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013006.txt b/BAFG/MSBNK-BAFG-CSL23111013006.txt index a73eae55883..d39d207b24a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013006.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013006.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC2=C(C(=C1)O)C(=O)C3=C(C=C(C=C3C2=O)C(=O)O)O CH$IUPAC: InChI=1S/C15H8O6/c16-9-3-1-2-7-11(9)14(19)12-8(13(7)18)4-6(15(20)21)5-10(12)17/h1-5,16-17H,(H,20,21) CH$LINK: CAS 478-43-3 CH$LINK: INCHIKEY FCDLCPWAQCPTKC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001911; Organic compounds; Benzenoids; Anthracenes; Anthracenecarboxylic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013007.txt b/BAFG/MSBNK-BAFG-CSL23111013007.txt index 2254bebad28..9170bf50e74 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013007.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013007.txt @@ -15,6 +15,7 @@ CH$SMILES: C1C(OC2=CC=CC=C2C1=O)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C15H12O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-9,15H,10H2 CH$LINK: CAS 487-26-3 CH$LINK: INCHIKEY ZONYXWQDUYMKFB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000337; Organic compounds; Phenylpropanoids and polyketides; Flavonoids; Flavans AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013008.txt b/BAFG/MSBNK-BAFG-CSL23111013008.txt index 85d7b6c18c0..4f5ecf0aa09 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013008.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013008.txt @@ -15,6 +15,7 @@ CH$SMILES: C1C(OC2=CC=CC=C2C1=O)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C15H12O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-9,15H,10H2 CH$LINK: CAS 487-26-3 CH$LINK: INCHIKEY ZONYXWQDUYMKFB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000337; Organic compounds; Phenylpropanoids and polyketides; Flavonoids; Flavans AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013009.txt b/BAFG/MSBNK-BAFG-CSL23111013009.txt index 79d0c513650..a9f791d45cc 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013009.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013009.txt @@ -15,6 +15,7 @@ CH$SMILES: C1C(OC2=CC=CC=C2C1=O)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C15H12O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-9,15H,10H2 CH$LINK: CAS 487-26-3 CH$LINK: INCHIKEY ZONYXWQDUYMKFB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000337; Organic compounds; Phenylpropanoids and polyketides; Flavonoids; Flavans AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013010.txt b/BAFG/MSBNK-BAFG-CSL23111013010.txt index 6eab3e21f80..4acff1c703c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013010.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013010.txt @@ -15,6 +15,7 @@ CH$SMILES: C1C(OC2=CC=CC=C2C1=O)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C15H12O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-9,15H,10H2 CH$LINK: CAS 487-26-3 CH$LINK: INCHIKEY ZONYXWQDUYMKFB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000337; Organic compounds; Phenylpropanoids and polyketides; Flavonoids; Flavans AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013011.txt b/BAFG/MSBNK-BAFG-CSL23111013011.txt index 9b5ed9bdcf9..530ab95ca22 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013011.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013011.txt @@ -15,6 +15,7 @@ CH$SMILES: C1C(OC2=CC=CC=C2C1=O)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C15H12O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-9,15H,10H2 CH$LINK: CAS 487-26-3 CH$LINK: INCHIKEY ZONYXWQDUYMKFB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000337; Organic compounds; Phenylpropanoids and polyketides; Flavonoids; Flavans AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013012.txt b/BAFG/MSBNK-BAFG-CSL23111013012.txt index 9e7a4686adf..c695f6db0c5 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013012.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013012.txt @@ -15,6 +15,7 @@ CH$SMILES: C1C(OC2=CC=CC=C2C1=O)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C15H12O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-9,15H,10H2 CH$LINK: CAS 487-26-3 CH$LINK: INCHIKEY ZONYXWQDUYMKFB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000337; Organic compounds; Phenylpropanoids and polyketides; Flavonoids; Flavans AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013013.txt b/BAFG/MSBNK-BAFG-CSL23111013013.txt index 3f830867a8d..051175452a9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013013.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013013.txt @@ -15,6 +15,7 @@ CH$SMILES: C1C(OC2=CC=CC=C2C1=O)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C15H12O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-9,15H,10H2 CH$LINK: CAS 487-26-3 CH$LINK: INCHIKEY ZONYXWQDUYMKFB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000337; Organic compounds; Phenylpropanoids and polyketides; Flavonoids; Flavans AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013014.txt b/BAFG/MSBNK-BAFG-CSL23111013014.txt index 6af7913e3a5..6e30718e275 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013014.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013014.txt @@ -15,6 +15,7 @@ CH$SMILES: C1C(OC2=CC=CC=C2C1=O)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C15H12O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-9,15H,10H2 CH$LINK: CAS 487-26-3 CH$LINK: INCHIKEY ZONYXWQDUYMKFB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000337; Organic compounds; Phenylpropanoids and polyketides; Flavonoids; Flavans AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013015.txt b/BAFG/MSBNK-BAFG-CSL23111013015.txt index f3864e4d799..c5059d6901e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013015.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013015.txt @@ -15,6 +15,7 @@ CH$SMILES: C1C(OC2=CC=CC=C2C1=O)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C15H12O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-9,15H,10H2 CH$LINK: CAS 487-26-3 CH$LINK: INCHIKEY ZONYXWQDUYMKFB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000337; Organic compounds; Phenylpropanoids and polyketides; Flavonoids; Flavans AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013016.txt b/BAFG/MSBNK-BAFG-CSL23111013016.txt index 32eb905f5f3..b888a879568 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013016.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013016.txt @@ -15,6 +15,7 @@ CH$SMILES: C1C(OC2=CC=CC=C2C1=O)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C15H12O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-9,15H,10H2 CH$LINK: CAS 487-26-3 CH$LINK: INCHIKEY ZONYXWQDUYMKFB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000337; Organic compounds; Phenylpropanoids and polyketides; Flavonoids; Flavans AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013017.txt b/BAFG/MSBNK-BAFG-CSL23111013017.txt index 9907cd801d9..6eac07851f4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013017.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013017.txt @@ -15,6 +15,7 @@ CH$SMILES: C1C(OC2=CC=CC=C2C1=O)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C15H12O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-9,15H,10H2 CH$LINK: CAS 487-26-3 CH$LINK: INCHIKEY ZONYXWQDUYMKFB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000337; Organic compounds; Phenylpropanoids and polyketides; Flavonoids; Flavans AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013018.txt b/BAFG/MSBNK-BAFG-CSL23111013018.txt index d5a1464b295..898596f574c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013018.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013018.txt @@ -15,6 +15,7 @@ CH$SMILES: C1C(OC2=CC=CC=C2C1=O)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C15H12O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-9,15H,10H2 CH$LINK: CAS 487-26-3 CH$LINK: INCHIKEY ZONYXWQDUYMKFB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000337; Organic compounds; Phenylpropanoids and polyketides; Flavonoids; Flavans AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013019.txt b/BAFG/MSBNK-BAFG-CSL23111013019.txt index bcc30860170..38428f302ca 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013019.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013019.txt @@ -15,6 +15,7 @@ CH$SMILES: C1C(OC2=CC=CC=C2C1=O)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C15H12O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-9,15H,10H2 CH$LINK: CAS 487-26-3 CH$LINK: INCHIKEY ZONYXWQDUYMKFB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000337; Organic compounds; Phenylpropanoids and polyketides; Flavonoids; Flavans AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013020.txt b/BAFG/MSBNK-BAFG-CSL23111013020.txt index cc36152b009..0dd4d1f65cd 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013020.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013020.txt @@ -15,6 +15,7 @@ CH$SMILES: C1C(OC2=CC=CC=C2C1=O)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C15H12O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-9,15H,10H2 CH$LINK: CAS 487-26-3 CH$LINK: INCHIKEY ZONYXWQDUYMKFB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000337; Organic compounds; Phenylpropanoids and polyketides; Flavonoids; Flavans AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013021.txt b/BAFG/MSBNK-BAFG-CSL23111013021.txt index 7f0949b99e0..5896a090ee7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013021.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013021.txt @@ -15,6 +15,7 @@ CH$SMILES: C1C(OC2=CC=CC=C2C1=O)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C15H12O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-9,15H,10H2 CH$LINK: CAS 487-26-3 CH$LINK: INCHIKEY ZONYXWQDUYMKFB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000337; Organic compounds; Phenylpropanoids and polyketides; Flavonoids; Flavans AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013022.txt b/BAFG/MSBNK-BAFG-CSL23111013022.txt index 9bb8f0f8f0e..db2dc7bbb89 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013022.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013022.txt @@ -15,6 +15,7 @@ CH$SMILES: C1C(OC2=CC=CC=C2C1=O)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C15H12O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-9,15H,10H2 CH$LINK: CAS 487-26-3 CH$LINK: INCHIKEY ZONYXWQDUYMKFB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000337; Organic compounds; Phenylpropanoids and polyketides; Flavonoids; Flavans AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013023.txt b/BAFG/MSBNK-BAFG-CSL23111013023.txt index 9beadb1d827..c000111852d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013023.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013023.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=CN2)CCN CH$IUPAC: InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2 CH$LINK: CAS 61-54-1 CH$LINK: INCHIKEY APJYDQYYACXCRM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000183; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Tryptamines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013024.txt b/BAFG/MSBNK-BAFG-CSL23111013024.txt index 80e905c3a10..20abdcca8ea 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013024.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013024.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=CN2)CCN CH$IUPAC: InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2 CH$LINK: CAS 61-54-1 CH$LINK: INCHIKEY APJYDQYYACXCRM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000183; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Tryptamines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013025.txt b/BAFG/MSBNK-BAFG-CSL23111013025.txt index a7dab347888..03f7cff84d1 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013025.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013025.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=CN2)CCN CH$IUPAC: InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2 CH$LINK: CAS 61-54-1 CH$LINK: INCHIKEY APJYDQYYACXCRM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000183; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Tryptamines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013026.txt b/BAFG/MSBNK-BAFG-CSL23111013026.txt index bf66a5472b5..95fcc7a5d7d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013026.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013026.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=CN2)CCN CH$IUPAC: InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2 CH$LINK: CAS 61-54-1 CH$LINK: INCHIKEY APJYDQYYACXCRM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000183; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Tryptamines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013027.txt b/BAFG/MSBNK-BAFG-CSL23111013027.txt index adccfe48fc7..e0095a51bab 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013027.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013027.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=CN2)CCN CH$IUPAC: InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2 CH$LINK: CAS 61-54-1 CH$LINK: INCHIKEY APJYDQYYACXCRM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000183; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Tryptamines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013028.txt b/BAFG/MSBNK-BAFG-CSL23111013028.txt index d7a910b3922..02947294234 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013028.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013028.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=CN2)CCN CH$IUPAC: InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2 CH$LINK: CAS 61-54-1 CH$LINK: INCHIKEY APJYDQYYACXCRM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000183; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Tryptamines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013029.txt b/BAFG/MSBNK-BAFG-CSL23111013029.txt index 6525eff7d0f..6cbf630da01 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013029.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013029.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=CN2)CCN CH$IUPAC: InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2 CH$LINK: CAS 61-54-1 CH$LINK: INCHIKEY APJYDQYYACXCRM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000183; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Tryptamines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013030.txt b/BAFG/MSBNK-BAFG-CSL23111013030.txt index 1d11ee8c40f..e2cbdfabeee 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013030.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013030.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=CN2)CCN CH$IUPAC: InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2 CH$LINK: CAS 61-54-1 CH$LINK: INCHIKEY APJYDQYYACXCRM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000183; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Tryptamines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013031.txt b/BAFG/MSBNK-BAFG-CSL23111013031.txt index 8448ead7a82..9fd590ccd63 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013031.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013031.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=CN2)CCN CH$IUPAC: InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2 CH$LINK: CAS 61-54-1 CH$LINK: INCHIKEY APJYDQYYACXCRM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000183; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Tryptamines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013032.txt b/BAFG/MSBNK-BAFG-CSL23111013032.txt index 73b4972e445..61613b1028a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013032.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013032.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=CN2)CCN CH$IUPAC: InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2 CH$LINK: CAS 61-54-1 CH$LINK: INCHIKEY APJYDQYYACXCRM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000183; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Tryptamines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013033.txt b/BAFG/MSBNK-BAFG-CSL23111013033.txt index 4881a743af9..1020e5881bd 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013033.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013033.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=CN2)CCN CH$IUPAC: InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2 CH$LINK: CAS 61-54-1 CH$LINK: INCHIKEY APJYDQYYACXCRM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000183; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Tryptamines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013034.txt b/BAFG/MSBNK-BAFG-CSL23111013034.txt index b1edbc16412..879b57f241c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013034.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013034.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=CN2)CCN CH$IUPAC: InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2 CH$LINK: CAS 61-54-1 CH$LINK: INCHIKEY APJYDQYYACXCRM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000183; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Tryptamines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013035.txt b/BAFG/MSBNK-BAFG-CSL23111013035.txt index 5cf6bf42bec..c788c887d64 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013035.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013035.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=CN2)CCN CH$IUPAC: InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2 CH$LINK: CAS 61-54-1 CH$LINK: INCHIKEY APJYDQYYACXCRM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000183; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Tryptamines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013036.txt b/BAFG/MSBNK-BAFG-CSL23111013036.txt index 7676dd83a3c..8ff291ecb64 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013036.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013036.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=CN2)CCN CH$IUPAC: InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2 CH$LINK: CAS 61-54-1 CH$LINK: INCHIKEY APJYDQYYACXCRM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000183; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Tryptamines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013037.txt b/BAFG/MSBNK-BAFG-CSL23111013037.txt index 266ba6bb093..0c9a5d76bd8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013037.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013037.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=CN2)CCN CH$IUPAC: InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2 CH$LINK: CAS 61-54-1 CH$LINK: INCHIKEY APJYDQYYACXCRM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000183; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Tryptamines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013038.txt b/BAFG/MSBNK-BAFG-CSL23111013038.txt index d53d4b9f444..d13683c191a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013038.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013038.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=CN2)CCN CH$IUPAC: InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2 CH$LINK: CAS 61-54-1 CH$LINK: INCHIKEY APJYDQYYACXCRM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000183; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Tryptamines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013039.txt b/BAFG/MSBNK-BAFG-CSL23111013039.txt index 36f6ed312e3..bd62ce56d9c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013039.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013039.txt @@ -14,6 +14,7 @@ CH$SMILES: CCNCC(COC1=CC=C(C=C1)CCOC)O CH$IUPAC: InChI=1S/C14H23NO3/c1-3-15-10-13(16)11-18-14-6-4-12(5-7-14)8-9-17-2/h4-7,13,15-16H,3,8-11H2,1-2H3 CH$LINK: CAS 109632-08-8 CH$LINK: INCHIKEY HYRRKPFGZHWUPQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000139; Organic compounds; Benzenoids; Phenols; Tyrosols and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013040.txt b/BAFG/MSBNK-BAFG-CSL23111013040.txt index 21004fe836e..969a7f024bc 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013040.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013040.txt @@ -14,6 +14,7 @@ CH$SMILES: CCNCC(COC1=CC=C(C=C1)CCOC)O CH$IUPAC: InChI=1S/C14H23NO3/c1-3-15-10-13(16)11-18-14-6-4-12(5-7-14)8-9-17-2/h4-7,13,15-16H,3,8-11H2,1-2H3 CH$LINK: CAS 109632-08-8 CH$LINK: INCHIKEY HYRRKPFGZHWUPQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000139; Organic compounds; Benzenoids; Phenols; Tyrosols and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013041.txt b/BAFG/MSBNK-BAFG-CSL23111013041.txt index 3f1d67c6df8..fca0910edd9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013041.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013041.txt @@ -14,6 +14,7 @@ CH$SMILES: CCNCC(COC1=CC=C(C=C1)CCOC)O CH$IUPAC: InChI=1S/C14H23NO3/c1-3-15-10-13(16)11-18-14-6-4-12(5-7-14)8-9-17-2/h4-7,13,15-16H,3,8-11H2,1-2H3 CH$LINK: CAS 109632-08-8 CH$LINK: INCHIKEY HYRRKPFGZHWUPQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000139; Organic compounds; Benzenoids; Phenols; Tyrosols and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013042.txt b/BAFG/MSBNK-BAFG-CSL23111013042.txt index ce33fa8d337..957bf0627eb 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013042.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013042.txt @@ -14,6 +14,7 @@ CH$SMILES: CCNCC(COC1=CC=C(C=C1)CCOC)O CH$IUPAC: InChI=1S/C14H23NO3/c1-3-15-10-13(16)11-18-14-6-4-12(5-7-14)8-9-17-2/h4-7,13,15-16H,3,8-11H2,1-2H3 CH$LINK: CAS 109632-08-8 CH$LINK: INCHIKEY HYRRKPFGZHWUPQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000139; Organic compounds; Benzenoids; Phenols; Tyrosols and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013043.txt b/BAFG/MSBNK-BAFG-CSL23111013043.txt index f1dea4a45bd..f61f6a979f6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013043.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013043.txt @@ -14,6 +14,7 @@ CH$SMILES: CCNCC(COC1=CC=C(C=C1)CCOC)O CH$IUPAC: InChI=1S/C14H23NO3/c1-3-15-10-13(16)11-18-14-6-4-12(5-7-14)8-9-17-2/h4-7,13,15-16H,3,8-11H2,1-2H3 CH$LINK: CAS 109632-08-8 CH$LINK: INCHIKEY HYRRKPFGZHWUPQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000139; Organic compounds; Benzenoids; Phenols; Tyrosols and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013044.txt b/BAFG/MSBNK-BAFG-CSL23111013044.txt index aeba3670049..84e604b13a5 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013044.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013044.txt @@ -14,6 +14,7 @@ CH$SMILES: CCNCC(COC1=CC=C(C=C1)CCOC)O CH$IUPAC: InChI=1S/C14H23NO3/c1-3-15-10-13(16)11-18-14-6-4-12(5-7-14)8-9-17-2/h4-7,13,15-16H,3,8-11H2,1-2H3 CH$LINK: CAS 109632-08-8 CH$LINK: INCHIKEY HYRRKPFGZHWUPQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000139; Organic compounds; Benzenoids; Phenols; Tyrosols and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013045.txt b/BAFG/MSBNK-BAFG-CSL23111013045.txt index 10e6da45026..7a64736a19a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013045.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013045.txt @@ -14,6 +14,7 @@ CH$SMILES: CCNCC(COC1=CC=C(C=C1)CCOC)O CH$IUPAC: InChI=1S/C14H23NO3/c1-3-15-10-13(16)11-18-14-6-4-12(5-7-14)8-9-17-2/h4-7,13,15-16H,3,8-11H2,1-2H3 CH$LINK: CAS 109632-08-8 CH$LINK: INCHIKEY HYRRKPFGZHWUPQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000139; Organic compounds; Benzenoids; Phenols; Tyrosols and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013046.txt b/BAFG/MSBNK-BAFG-CSL23111013046.txt index 1fb8ef92c02..856ced02795 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013046.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013046.txt @@ -14,6 +14,7 @@ CH$SMILES: CCNCC(COC1=CC=C(C=C1)CCOC)O CH$IUPAC: InChI=1S/C14H23NO3/c1-3-15-10-13(16)11-18-14-6-4-12(5-7-14)8-9-17-2/h4-7,13,15-16H,3,8-11H2,1-2H3 CH$LINK: CAS 109632-08-8 CH$LINK: INCHIKEY HYRRKPFGZHWUPQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000139; Organic compounds; Benzenoids; Phenols; Tyrosols and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013047.txt b/BAFG/MSBNK-BAFG-CSL23111013047.txt index bb8d293a129..cd2483bee32 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013047.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013047.txt @@ -14,6 +14,7 @@ CH$SMILES: CCNCC(COC1=CC=C(C=C1)CCOC)O CH$IUPAC: InChI=1S/C14H23NO3/c1-3-15-10-13(16)11-18-14-6-4-12(5-7-14)8-9-17-2/h4-7,13,15-16H,3,8-11H2,1-2H3 CH$LINK: CAS 109632-08-8 CH$LINK: INCHIKEY HYRRKPFGZHWUPQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000139; Organic compounds; Benzenoids; Phenols; Tyrosols and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013048.txt b/BAFG/MSBNK-BAFG-CSL23111013048.txt index 6231c410b13..a3897691849 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013048.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013048.txt @@ -14,6 +14,7 @@ CH$SMILES: CCNCC(COC1=CC=C(C=C1)CCOC)O CH$IUPAC: InChI=1S/C14H23NO3/c1-3-15-10-13(16)11-18-14-6-4-12(5-7-14)8-9-17-2/h4-7,13,15-16H,3,8-11H2,1-2H3 CH$LINK: CAS 109632-08-8 CH$LINK: INCHIKEY HYRRKPFGZHWUPQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000139; Organic compounds; Benzenoids; Phenols; Tyrosols and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013049.txt b/BAFG/MSBNK-BAFG-CSL23111013049.txt index 6d76a5f7102..a318a08a4fa 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013049.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013049.txt @@ -14,6 +14,7 @@ CH$SMILES: CCNCC(COC1=CC=C(C=C1)CCOC)O CH$IUPAC: InChI=1S/C14H23NO3/c1-3-15-10-13(16)11-18-14-6-4-12(5-7-14)8-9-17-2/h4-7,13,15-16H,3,8-11H2,1-2H3 CH$LINK: CAS 109632-08-8 CH$LINK: INCHIKEY HYRRKPFGZHWUPQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000139; Organic compounds; Benzenoids; Phenols; Tyrosols and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013050.txt b/BAFG/MSBNK-BAFG-CSL23111013050.txt index 18797214dbd..4d1570e3c25 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013050.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013050.txt @@ -14,6 +14,7 @@ CH$SMILES: CCNCC(COC1=CC=C(C=C1)CCOC)O CH$IUPAC: InChI=1S/C14H23NO3/c1-3-15-10-13(16)11-18-14-6-4-12(5-7-14)8-9-17-2/h4-7,13,15-16H,3,8-11H2,1-2H3 CH$LINK: CAS 109632-08-8 CH$LINK: INCHIKEY HYRRKPFGZHWUPQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000139; Organic compounds; Benzenoids; Phenols; Tyrosols and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013051.txt b/BAFG/MSBNK-BAFG-CSL23111013051.txt index ab3af77df8d..1064ccc2154 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013051.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013051.txt @@ -14,6 +14,7 @@ CH$SMILES: CCNCC(COC1=CC=C(C=C1)CCOC)O CH$IUPAC: InChI=1S/C14H23NO3/c1-3-15-10-13(16)11-18-14-6-4-12(5-7-14)8-9-17-2/h4-7,13,15-16H,3,8-11H2,1-2H3 CH$LINK: CAS 109632-08-8 CH$LINK: INCHIKEY HYRRKPFGZHWUPQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000139; Organic compounds; Benzenoids; Phenols; Tyrosols and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013052.txt b/BAFG/MSBNK-BAFG-CSL23111013052.txt index 48b0e75ab6b..c8390bb3df9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013052.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013052.txt @@ -14,6 +14,7 @@ CH$SMILES: CCNCC(COC1=CC=C(C=C1)CCOC)O CH$IUPAC: InChI=1S/C14H23NO3/c1-3-15-10-13(16)11-18-14-6-4-12(5-7-14)8-9-17-2/h4-7,13,15-16H,3,8-11H2,1-2H3 CH$LINK: CAS 109632-08-8 CH$LINK: INCHIKEY HYRRKPFGZHWUPQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000139; Organic compounds; Benzenoids; Phenols; Tyrosols and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013053.txt b/BAFG/MSBNK-BAFG-CSL23111013053.txt index dd3dddf0cc4..78d84e6f767 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013053.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013053.txt @@ -14,6 +14,7 @@ CH$SMILES: CCNCC(COC1=CC=C(C=C1)CCOC)O CH$IUPAC: InChI=1S/C14H23NO3/c1-3-15-10-13(16)11-18-14-6-4-12(5-7-14)8-9-17-2/h4-7,13,15-16H,3,8-11H2,1-2H3 CH$LINK: CAS 109632-08-8 CH$LINK: INCHIKEY HYRRKPFGZHWUPQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000139; Organic compounds; Benzenoids; Phenols; Tyrosols and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013054.txt b/BAFG/MSBNK-BAFG-CSL23111013054.txt index 8c90d5c3d7d..befc561795f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013054.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013054.txt @@ -14,6 +14,7 @@ CH$SMILES: CCNCC(COC1=CC=C(C=C1)CCOC)O CH$IUPAC: InChI=1S/C14H23NO3/c1-3-15-10-13(16)11-18-14-6-4-12(5-7-14)8-9-17-2/h4-7,13,15-16H,3,8-11H2,1-2H3 CH$LINK: CAS 109632-08-8 CH$LINK: INCHIKEY HYRRKPFGZHWUPQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000139; Organic compounds; Benzenoids; Phenols; Tyrosols and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013055.txt b/BAFG/MSBNK-BAFG-CSL23111013055.txt index a35bcc1edd2..5e6f05d166d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013055.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013055.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CCC2(CC1)CC(=O)NC2 CH$IUPAC: InChI=1S/C9H15NO/c11-8-6-9(7-10-8)4-2-1-3-5-9/h1-7H2,(H,10,11) CH$LINK: CAS 64744-50-9 CH$LINK: INCHIKEY JAWPQJDOQPSNIQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000130; Organic compounds; Organoheterocyclic compounds; Azaspirodecane derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013056.txt b/BAFG/MSBNK-BAFG-CSL23111013056.txt index 1456a77eba6..258ffeb67ac 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013056.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013056.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CCC2(CC1)CC(=O)NC2 CH$IUPAC: InChI=1S/C9H15NO/c11-8-6-9(7-10-8)4-2-1-3-5-9/h1-7H2,(H,10,11) CH$LINK: CAS 64744-50-9 CH$LINK: INCHIKEY JAWPQJDOQPSNIQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000130; Organic compounds; Organoheterocyclic compounds; Azaspirodecane derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013057.txt b/BAFG/MSBNK-BAFG-CSL23111013057.txt index 4eea5dc8571..543769e56f3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013057.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013057.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CCC2(CC1)CC(=O)NC2 CH$IUPAC: InChI=1S/C9H15NO/c11-8-6-9(7-10-8)4-2-1-3-5-9/h1-7H2,(H,10,11) CH$LINK: CAS 64744-50-9 CH$LINK: INCHIKEY JAWPQJDOQPSNIQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000130; Organic compounds; Organoheterocyclic compounds; Azaspirodecane derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013058.txt b/BAFG/MSBNK-BAFG-CSL23111013058.txt index 0c9a18acba3..1773996bbfc 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013058.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013058.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CCC2(CC1)CC(=O)NC2 CH$IUPAC: InChI=1S/C9H15NO/c11-8-6-9(7-10-8)4-2-1-3-5-9/h1-7H2,(H,10,11) CH$LINK: CAS 64744-50-9 CH$LINK: INCHIKEY JAWPQJDOQPSNIQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000130; Organic compounds; Organoheterocyclic compounds; Azaspirodecane derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013059.txt b/BAFG/MSBNK-BAFG-CSL23111013059.txt index 50ed7ca2312..8faf7fc04bb 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013059.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013059.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CCC2(CC1)CC(=O)NC2 CH$IUPAC: InChI=1S/C9H15NO/c11-8-6-9(7-10-8)4-2-1-3-5-9/h1-7H2,(H,10,11) CH$LINK: CAS 64744-50-9 CH$LINK: INCHIKEY JAWPQJDOQPSNIQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000130; Organic compounds; Organoheterocyclic compounds; Azaspirodecane derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013060.txt b/BAFG/MSBNK-BAFG-CSL23111013060.txt index 905459aab21..1a76f4d26f2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013060.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013060.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CCC2(CC1)CC(=O)NC2 CH$IUPAC: InChI=1S/C9H15NO/c11-8-6-9(7-10-8)4-2-1-3-5-9/h1-7H2,(H,10,11) CH$LINK: CAS 64744-50-9 CH$LINK: INCHIKEY JAWPQJDOQPSNIQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000130; Organic compounds; Organoheterocyclic compounds; Azaspirodecane derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013061.txt b/BAFG/MSBNK-BAFG-CSL23111013061.txt index e58210ca16e..7c43c7e52cb 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013061.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013061.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CCC2(CC1)CC(=O)NC2 CH$IUPAC: InChI=1S/C9H15NO/c11-8-6-9(7-10-8)4-2-1-3-5-9/h1-7H2,(H,10,11) CH$LINK: CAS 64744-50-9 CH$LINK: INCHIKEY JAWPQJDOQPSNIQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000130; Organic compounds; Organoheterocyclic compounds; Azaspirodecane derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013062.txt b/BAFG/MSBNK-BAFG-CSL23111013062.txt index 6d69b190fe7..4a4538f6d59 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013062.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013062.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CCC2(CC1)CC(=O)NC2 CH$IUPAC: InChI=1S/C9H15NO/c11-8-6-9(7-10-8)4-2-1-3-5-9/h1-7H2,(H,10,11) CH$LINK: CAS 64744-50-9 CH$LINK: INCHIKEY JAWPQJDOQPSNIQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000130; Organic compounds; Organoheterocyclic compounds; Azaspirodecane derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013063.txt b/BAFG/MSBNK-BAFG-CSL23111013063.txt index 5a84eb1a7aa..94edf2f6308 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013063.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013063.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CCC2(CC1)CC(=O)NC2 CH$IUPAC: InChI=1S/C9H15NO/c11-8-6-9(7-10-8)4-2-1-3-5-9/h1-7H2,(H,10,11) CH$LINK: CAS 64744-50-9 CH$LINK: INCHIKEY JAWPQJDOQPSNIQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000130; Organic compounds; Organoheterocyclic compounds; Azaspirodecane derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013064.txt b/BAFG/MSBNK-BAFG-CSL23111013064.txt index 434e0606ef1..73bed5e089e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013064.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013064.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CCC2(CC1)CC(=O)NC2 CH$IUPAC: InChI=1S/C9H15NO/c11-8-6-9(7-10-8)4-2-1-3-5-9/h1-7H2,(H,10,11) CH$LINK: CAS 64744-50-9 CH$LINK: INCHIKEY JAWPQJDOQPSNIQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000130; Organic compounds; Organoheterocyclic compounds; Azaspirodecane derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013065.txt b/BAFG/MSBNK-BAFG-CSL23111013065.txt index c1646207200..fb788e09130 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013065.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013065.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CCC2(CC1)CC(=O)NC2 CH$IUPAC: InChI=1S/C9H15NO/c11-8-6-9(7-10-8)4-2-1-3-5-9/h1-7H2,(H,10,11) CH$LINK: CAS 64744-50-9 CH$LINK: INCHIKEY JAWPQJDOQPSNIQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000130; Organic compounds; Organoheterocyclic compounds; Azaspirodecane derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013066.txt b/BAFG/MSBNK-BAFG-CSL23111013066.txt index 2a099ff1061..38f4c4c693e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013066.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013066.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CCC2(CC1)CC(=O)NC2 CH$IUPAC: InChI=1S/C9H15NO/c11-8-6-9(7-10-8)4-2-1-3-5-9/h1-7H2,(H,10,11) CH$LINK: CAS 64744-50-9 CH$LINK: INCHIKEY JAWPQJDOQPSNIQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000130; Organic compounds; Organoheterocyclic compounds; Azaspirodecane derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013069.txt b/BAFG/MSBNK-BAFG-CSL23111013069.txt index aef854d14e5..12fc046d057 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013069.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013069.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)OP(=O)(O)OC2=CC=CC=C2 CH$IUPAC: InChI=1S/C12H11O4P/c13-17(14,15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12/h1-10H,(H,13,14) CH$LINK: CAS 838-85-7 CH$LINK: INCHIKEY ASMQGLCHMVWBQR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013070.txt b/BAFG/MSBNK-BAFG-CSL23111013070.txt index a3a30927dac..ad78a5606c9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013070.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013070.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)OP(=O)(O)OC2=CC=CC=C2 CH$IUPAC: InChI=1S/C12H11O4P/c13-17(14,15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12/h1-10H,(H,13,14) CH$LINK: CAS 838-85-7 CH$LINK: INCHIKEY ASMQGLCHMVWBQR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013071.txt b/BAFG/MSBNK-BAFG-CSL23111013071.txt index 53e67ace0af..5f3289e33a6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013071.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013071.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)OP(=O)(O)OC2=CC=CC=C2 CH$IUPAC: InChI=1S/C12H11O4P/c13-17(14,15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12/h1-10H,(H,13,14) CH$LINK: CAS 838-85-7 CH$LINK: INCHIKEY ASMQGLCHMVWBQR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013072.txt b/BAFG/MSBNK-BAFG-CSL23111013072.txt index 90cb69a3cd5..e7675adfc83 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013072.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013072.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)OP(=O)(O)OC2=CC=CC=C2 CH$IUPAC: InChI=1S/C12H11O4P/c13-17(14,15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12/h1-10H,(H,13,14) CH$LINK: CAS 838-85-7 CH$LINK: INCHIKEY ASMQGLCHMVWBQR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013073.txt b/BAFG/MSBNK-BAFG-CSL23111013073.txt index 2c33776d8e0..4bca38524d4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013073.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013073.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)OP(=O)(O)OC2=CC=CC=C2 CH$IUPAC: InChI=1S/C12H11O4P/c13-17(14,15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12/h1-10H,(H,13,14) CH$LINK: CAS 838-85-7 CH$LINK: INCHIKEY ASMQGLCHMVWBQR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013074.txt b/BAFG/MSBNK-BAFG-CSL23111013074.txt index a737a651528..0a23b29362b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013074.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013074.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)OP(=O)(O)OC2=CC=CC=C2 CH$IUPAC: InChI=1S/C12H11O4P/c13-17(14,15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12/h1-10H,(H,13,14) CH$LINK: CAS 838-85-7 CH$LINK: INCHIKEY ASMQGLCHMVWBQR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013075.txt b/BAFG/MSBNK-BAFG-CSL23111013075.txt index 85daa01ee08..4e1e3161b60 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013075.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013075.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)OP(=O)(O)OC2=CC=CC=C2 CH$IUPAC: InChI=1S/C12H11O4P/c13-17(14,15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12/h1-10H,(H,13,14) CH$LINK: CAS 838-85-7 CH$LINK: INCHIKEY ASMQGLCHMVWBQR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013076.txt b/BAFG/MSBNK-BAFG-CSL23111013076.txt index 6a040323a8f..c8e53aecc1a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013076.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013076.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)OP(=O)(O)OC2=CC=CC=C2 CH$IUPAC: InChI=1S/C12H11O4P/c13-17(14,15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12/h1-10H,(H,13,14) CH$LINK: CAS 838-85-7 CH$LINK: INCHIKEY ASMQGLCHMVWBQR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013077.txt b/BAFG/MSBNK-BAFG-CSL23111013077.txt index bf250184720..7f2978ca87d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013077.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013077.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)OP(=O)(O)OC2=CC=CC=C2 CH$IUPAC: InChI=1S/C12H11O4P/c13-17(14,15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12/h1-10H,(H,13,14) CH$LINK: CAS 838-85-7 CH$LINK: INCHIKEY ASMQGLCHMVWBQR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013078.txt b/BAFG/MSBNK-BAFG-CSL23111013078.txt index 13e387a5276..9804008ab89 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013078.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013078.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)OP(=O)(O)OC2=CC=CC=C2 CH$IUPAC: InChI=1S/C12H11O4P/c13-17(14,15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12/h1-10H,(H,13,14) CH$LINK: CAS 838-85-7 CH$LINK: INCHIKEY ASMQGLCHMVWBQR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013079.txt b/BAFG/MSBNK-BAFG-CSL23111013079.txt index bde87de6937..490f0b61356 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013079.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013079.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)OP(=O)(O)OC2=CC=CC=C2 CH$IUPAC: InChI=1S/C12H11O4P/c13-17(14,15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12/h1-10H,(H,13,14) CH$LINK: CAS 838-85-7 CH$LINK: INCHIKEY ASMQGLCHMVWBQR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013080.txt b/BAFG/MSBNK-BAFG-CSL23111013080.txt index 6c1f5d58fd2..40e622b5c58 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013080.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013080.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)OP(=O)(O)OC2=CC=CC=C2 CH$IUPAC: InChI=1S/C12H11O4P/c13-17(14,15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12/h1-10H,(H,13,14) CH$LINK: CAS 838-85-7 CH$LINK: INCHIKEY ASMQGLCHMVWBQR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013081.txt b/BAFG/MSBNK-BAFG-CSL23111013081.txt index 7d7d5b0881c..11d7cb3471c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013081.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013081.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)OP(=O)(O)OC2=CC=CC=C2 CH$IUPAC: InChI=1S/C12H11O4P/c13-17(14,15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12/h1-10H,(H,13,14) CH$LINK: CAS 838-85-7 CH$LINK: INCHIKEY ASMQGLCHMVWBQR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013082.txt b/BAFG/MSBNK-BAFG-CSL23111013082.txt index 4891e74c093..6f5e56aac59 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013082.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013082.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)OP(=O)(O)OC2=CC=CC=C2 CH$IUPAC: InChI=1S/C12H11O4P/c13-17(14,15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12/h1-10H,(H,13,14) CH$LINK: CAS 838-85-7 CH$LINK: INCHIKEY ASMQGLCHMVWBQR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013083.txt b/BAFG/MSBNK-BAFG-CSL23111013083.txt index 4830721509e..3daf136718f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013083.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013083.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)OP(=O)(O)OC2=CC=CC=C2 CH$IUPAC: InChI=1S/C12H11O4P/c13-17(14,15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12/h1-10H,(H,13,14) CH$LINK: CAS 838-85-7 CH$LINK: INCHIKEY ASMQGLCHMVWBQR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013084.txt b/BAFG/MSBNK-BAFG-CSL23111013084.txt index 6b3052ade7a..12df8c930ee 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013084.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013084.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)OP(=O)(O)OC2=CC=CC=C2 CH$IUPAC: InChI=1S/C12H11O4P/c13-17(14,15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12/h1-10H,(H,13,14) CH$LINK: CAS 838-85-7 CH$LINK: INCHIKEY ASMQGLCHMVWBQR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013085.txt b/BAFG/MSBNK-BAFG-CSL23111013085.txt index d4d950fed22..17e295946a6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013085.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013085.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCOC1=CC(=C(C=C1)C(=O)C2=CC=CC=C2)O CH$IUPAC: InChI=1S/C21H26O3/c1-2-3-4-5-6-10-15-24-18-13-14-19(20(22)16-18)21(23)17-11-8-7-9-12-17/h7-9,11-14,16,22H,2-6,10,15H2,1H3 CH$LINK: CAS 1843-05-6 CH$LINK: INCHIKEY QUAMTGJKVDWJEQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013086.txt b/BAFG/MSBNK-BAFG-CSL23111013086.txt index 1d3af2ae5f8..2f4ae05046a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013086.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013086.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCOC1=CC(=C(C=C1)C(=O)C2=CC=CC=C2)O CH$IUPAC: InChI=1S/C21H26O3/c1-2-3-4-5-6-10-15-24-18-13-14-19(20(22)16-18)21(23)17-11-8-7-9-12-17/h7-9,11-14,16,22H,2-6,10,15H2,1H3 CH$LINK: CAS 1843-05-6 CH$LINK: INCHIKEY QUAMTGJKVDWJEQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013087.txt b/BAFG/MSBNK-BAFG-CSL23111013087.txt index 0c040e6cf6b..2bd2c13a99e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013087.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013087.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCOC1=CC(=C(C=C1)C(=O)C2=CC=CC=C2)O CH$IUPAC: InChI=1S/C21H26O3/c1-2-3-4-5-6-10-15-24-18-13-14-19(20(22)16-18)21(23)17-11-8-7-9-12-17/h7-9,11-14,16,22H,2-6,10,15H2,1H3 CH$LINK: CAS 1843-05-6 CH$LINK: INCHIKEY QUAMTGJKVDWJEQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013088.txt b/BAFG/MSBNK-BAFG-CSL23111013088.txt index 2869a9437fa..43cd808d25a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013088.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013088.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCOC1=CC(=C(C=C1)C(=O)C2=CC=CC=C2)O CH$IUPAC: InChI=1S/C21H26O3/c1-2-3-4-5-6-10-15-24-18-13-14-19(20(22)16-18)21(23)17-11-8-7-9-12-17/h7-9,11-14,16,22H,2-6,10,15H2,1H3 CH$LINK: CAS 1843-05-6 CH$LINK: INCHIKEY QUAMTGJKVDWJEQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013089.txt b/BAFG/MSBNK-BAFG-CSL23111013089.txt index 1cb568894cd..f5f7a31cfc0 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013089.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013089.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCOC1=CC(=C(C=C1)C(=O)C2=CC=CC=C2)O CH$IUPAC: InChI=1S/C21H26O3/c1-2-3-4-5-6-10-15-24-18-13-14-19(20(22)16-18)21(23)17-11-8-7-9-12-17/h7-9,11-14,16,22H,2-6,10,15H2,1H3 CH$LINK: CAS 1843-05-6 CH$LINK: INCHIKEY QUAMTGJKVDWJEQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013090.txt b/BAFG/MSBNK-BAFG-CSL23111013090.txt index dc9a3a9e6a2..10cc02f428e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013090.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013090.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCOC1=CC(=C(C=C1)C(=O)C2=CC=CC=C2)O CH$IUPAC: InChI=1S/C21H26O3/c1-2-3-4-5-6-10-15-24-18-13-14-19(20(22)16-18)21(23)17-11-8-7-9-12-17/h7-9,11-14,16,22H,2-6,10,15H2,1H3 CH$LINK: CAS 1843-05-6 CH$LINK: INCHIKEY QUAMTGJKVDWJEQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013091.txt b/BAFG/MSBNK-BAFG-CSL23111013091.txt index 3dbf2e38ef7..ea6911f8ac2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013091.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013091.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCOC1=CC(=C(C=C1)C(=O)C2=CC=CC=C2)O CH$IUPAC: InChI=1S/C21H26O3/c1-2-3-4-5-6-10-15-24-18-13-14-19(20(22)16-18)21(23)17-11-8-7-9-12-17/h7-9,11-14,16,22H,2-6,10,15H2,1H3 CH$LINK: CAS 1843-05-6 CH$LINK: INCHIKEY QUAMTGJKVDWJEQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013092.txt b/BAFG/MSBNK-BAFG-CSL23111013092.txt index 0758eaeee65..d7488581156 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013092.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013092.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCOC1=CC(=C(C=C1)C(=O)C2=CC=CC=C2)O CH$IUPAC: InChI=1S/C21H26O3/c1-2-3-4-5-6-10-15-24-18-13-14-19(20(22)16-18)21(23)17-11-8-7-9-12-17/h7-9,11-14,16,22H,2-6,10,15H2,1H3 CH$LINK: CAS 1843-05-6 CH$LINK: INCHIKEY QUAMTGJKVDWJEQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013093.txt b/BAFG/MSBNK-BAFG-CSL23111013093.txt index de92dc9b74b..ab8e3767933 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013093.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013093.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCOC1=CC(=C(C=C1)C(=O)C2=CC=CC=C2)O CH$IUPAC: InChI=1S/C21H26O3/c1-2-3-4-5-6-10-15-24-18-13-14-19(20(22)16-18)21(23)17-11-8-7-9-12-17/h7-9,11-14,16,22H,2-6,10,15H2,1H3 CH$LINK: CAS 1843-05-6 CH$LINK: INCHIKEY QUAMTGJKVDWJEQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013094.txt b/BAFG/MSBNK-BAFG-CSL23111013094.txt index 391aacbc066..4d91b17d7e4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013094.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013094.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCOC1=CC(=C(C=C1)C(=O)C2=CC=CC=C2)O CH$IUPAC: InChI=1S/C21H26O3/c1-2-3-4-5-6-10-15-24-18-13-14-19(20(22)16-18)21(23)17-11-8-7-9-12-17/h7-9,11-14,16,22H,2-6,10,15H2,1H3 CH$LINK: CAS 1843-05-6 CH$LINK: INCHIKEY QUAMTGJKVDWJEQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013095.txt b/BAFG/MSBNK-BAFG-CSL23111013095.txt index 54cef54d34b..deaeaa65a2b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013095.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013095.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCOC1=CC(=C(C=C1)C(=O)C2=CC=CC=C2)O CH$IUPAC: InChI=1S/C21H26O3/c1-2-3-4-5-6-10-15-24-18-13-14-19(20(22)16-18)21(23)17-11-8-7-9-12-17/h7-9,11-14,16,22H,2-6,10,15H2,1H3 CH$LINK: CAS 1843-05-6 CH$LINK: INCHIKEY QUAMTGJKVDWJEQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013096.txt b/BAFG/MSBNK-BAFG-CSL23111013096.txt index 1d5227d9a7b..bb3b64f1354 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013096.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013096.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCOC1=CC(=C(C=C1)C(=O)C2=CC=CC=C2)O CH$IUPAC: InChI=1S/C21H26O3/c1-2-3-4-5-6-10-15-24-18-13-14-19(20(22)16-18)21(23)17-11-8-7-9-12-17/h7-9,11-14,16,22H,2-6,10,15H2,1H3 CH$LINK: CAS 1843-05-6 CH$LINK: INCHIKEY QUAMTGJKVDWJEQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013097.txt b/BAFG/MSBNK-BAFG-CSL23111013097.txt index f106b134064..cd573503e1f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013097.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013097.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCOC1=CC(=C(C=C1)C(=O)C2=CC=CC=C2)O CH$IUPAC: InChI=1S/C21H26O3/c1-2-3-4-5-6-10-15-24-18-13-14-19(20(22)16-18)21(23)17-11-8-7-9-12-17/h7-9,11-14,16,22H,2-6,10,15H2,1H3 CH$LINK: CAS 1843-05-6 CH$LINK: INCHIKEY QUAMTGJKVDWJEQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013098.txt b/BAFG/MSBNK-BAFG-CSL23111013098.txt index b06b1698a5e..08a2bcdc0d6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013098.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013098.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCOC1=CC(=C(C=C1)C(=O)C2=CC=CC=C2)O CH$IUPAC: InChI=1S/C21H26O3/c1-2-3-4-5-6-10-15-24-18-13-14-19(20(22)16-18)21(23)17-11-8-7-9-12-17/h7-9,11-14,16,22H,2-6,10,15H2,1H3 CH$LINK: CAS 1843-05-6 CH$LINK: INCHIKEY QUAMTGJKVDWJEQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013099.txt b/BAFG/MSBNK-BAFG-CSL23111013099.txt index 93893b75950..d4661032b6d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013099.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013099.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCOC1=CC(=C(C=C1)C(=O)C2=CC=CC=C2)O CH$IUPAC: InChI=1S/C21H26O3/c1-2-3-4-5-6-10-15-24-18-13-14-19(20(22)16-18)21(23)17-11-8-7-9-12-17/h7-9,11-14,16,22H,2-6,10,15H2,1H3 CH$LINK: CAS 1843-05-6 CH$LINK: INCHIKEY QUAMTGJKVDWJEQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013100.txt b/BAFG/MSBNK-BAFG-CSL23111013100.txt index e9073f71609..2b1c12d9374 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013100.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013100.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCOC1=CC(=C(C=C1)C(=O)C2=CC=CC=C2)O CH$IUPAC: InChI=1S/C21H26O3/c1-2-3-4-5-6-10-15-24-18-13-14-19(20(22)16-18)21(23)17-11-8-7-9-12-17/h7-9,11-14,16,22H,2-6,10,15H2,1H3 CH$LINK: CAS 1843-05-6 CH$LINK: INCHIKEY QUAMTGJKVDWJEQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013101.txt b/BAFG/MSBNK-BAFG-CSL23111013101.txt index 55d2a89089d..06c1d40287d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013101.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013101.txt @@ -15,6 +15,7 @@ CH$SMILES: CSc1[nH]c2cc(Cl)c(Oc3cccc(Cl)c3Cl)cc2n1 CH$IUPAC: InChI=1S/C14H9Cl3N2OS/c1-21-14-18-9-5-8(16)12(6-10(9)19-14)20-11-4-2-3-7(15)13(11)17/h2-6H,1H3,(H,18,19) CH$LINK: CAS 68786-66-3 CH$LINK: INCHIKEY NQPDXQQQCQDHHW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000254; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Ethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013102.txt b/BAFG/MSBNK-BAFG-CSL23111013102.txt index 746be70e737..8337c8b0a0d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013102.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013102.txt @@ -15,6 +15,7 @@ CH$SMILES: CSc1[nH]c2cc(Cl)c(Oc3cccc(Cl)c3Cl)cc2n1 CH$IUPAC: InChI=1S/C14H9Cl3N2OS/c1-21-14-18-9-5-8(16)12(6-10(9)19-14)20-11-4-2-3-7(15)13(11)17/h2-6H,1H3,(H,18,19) CH$LINK: CAS 68786-66-3 CH$LINK: INCHIKEY NQPDXQQQCQDHHW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000254; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Ethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013103.txt b/BAFG/MSBNK-BAFG-CSL23111013103.txt index ac29ba4676e..6cfdad3e133 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013103.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013103.txt @@ -15,6 +15,7 @@ CH$SMILES: CSc1[nH]c2cc(Cl)c(Oc3cccc(Cl)c3Cl)cc2n1 CH$IUPAC: InChI=1S/C14H9Cl3N2OS/c1-21-14-18-9-5-8(16)12(6-10(9)19-14)20-11-4-2-3-7(15)13(11)17/h2-6H,1H3,(H,18,19) CH$LINK: CAS 68786-66-3 CH$LINK: INCHIKEY NQPDXQQQCQDHHW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000254; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Ethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013104.txt b/BAFG/MSBNK-BAFG-CSL23111013104.txt index 376c4f3dc40..dd2159c75c5 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013104.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013104.txt @@ -15,6 +15,7 @@ CH$SMILES: CSc1[nH]c2cc(Cl)c(Oc3cccc(Cl)c3Cl)cc2n1 CH$IUPAC: InChI=1S/C14H9Cl3N2OS/c1-21-14-18-9-5-8(16)12(6-10(9)19-14)20-11-4-2-3-7(15)13(11)17/h2-6H,1H3,(H,18,19) CH$LINK: CAS 68786-66-3 CH$LINK: INCHIKEY NQPDXQQQCQDHHW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000254; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Ethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013105.txt b/BAFG/MSBNK-BAFG-CSL23111013105.txt index 81b37136a73..f911087a1da 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013105.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013105.txt @@ -15,6 +15,7 @@ CH$SMILES: CSc1[nH]c2cc(Cl)c(Oc3cccc(Cl)c3Cl)cc2n1 CH$IUPAC: InChI=1S/C14H9Cl3N2OS/c1-21-14-18-9-5-8(16)12(6-10(9)19-14)20-11-4-2-3-7(15)13(11)17/h2-6H,1H3,(H,18,19) CH$LINK: CAS 68786-66-3 CH$LINK: INCHIKEY NQPDXQQQCQDHHW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000254; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Ethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013106.txt b/BAFG/MSBNK-BAFG-CSL23111013106.txt index 0eb36b5ac65..dbf6cbaec28 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013106.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013106.txt @@ -15,6 +15,7 @@ CH$SMILES: CSc1[nH]c2cc(Cl)c(Oc3cccc(Cl)c3Cl)cc2n1 CH$IUPAC: InChI=1S/C14H9Cl3N2OS/c1-21-14-18-9-5-8(16)12(6-10(9)19-14)20-11-4-2-3-7(15)13(11)17/h2-6H,1H3,(H,18,19) CH$LINK: CAS 68786-66-3 CH$LINK: INCHIKEY NQPDXQQQCQDHHW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000254; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Ethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013107.txt b/BAFG/MSBNK-BAFG-CSL23111013107.txt index dc3ad20ad72..ad4019f7fd9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013107.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013107.txt @@ -15,6 +15,7 @@ CH$SMILES: CSc1[nH]c2cc(Cl)c(Oc3cccc(Cl)c3Cl)cc2n1 CH$IUPAC: InChI=1S/C14H9Cl3N2OS/c1-21-14-18-9-5-8(16)12(6-10(9)19-14)20-11-4-2-3-7(15)13(11)17/h2-6H,1H3,(H,18,19) CH$LINK: CAS 68786-66-3 CH$LINK: INCHIKEY NQPDXQQQCQDHHW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000254; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Ethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013108.txt b/BAFG/MSBNK-BAFG-CSL23111013108.txt index 61085cf08c4..4947050df3c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013108.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013108.txt @@ -15,6 +15,7 @@ CH$SMILES: CSc1[nH]c2cc(Cl)c(Oc3cccc(Cl)c3Cl)cc2n1 CH$IUPAC: InChI=1S/C14H9Cl3N2OS/c1-21-14-18-9-5-8(16)12(6-10(9)19-14)20-11-4-2-3-7(15)13(11)17/h2-6H,1H3,(H,18,19) CH$LINK: CAS 68786-66-3 CH$LINK: INCHIKEY NQPDXQQQCQDHHW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000254; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Ethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013109.txt b/BAFG/MSBNK-BAFG-CSL23111013109.txt index 966f36b6f4e..ba5e3a8f99c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013109.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013109.txt @@ -15,6 +15,7 @@ CH$SMILES: CSc1[nH]c2cc(Cl)c(Oc3cccc(Cl)c3Cl)cc2n1 CH$IUPAC: InChI=1S/C14H9Cl3N2OS/c1-21-14-18-9-5-8(16)12(6-10(9)19-14)20-11-4-2-3-7(15)13(11)17/h2-6H,1H3,(H,18,19) CH$LINK: CAS 68786-66-3 CH$LINK: INCHIKEY NQPDXQQQCQDHHW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000254; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Ethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013110.txt b/BAFG/MSBNK-BAFG-CSL23111013110.txt index 39104acd9bd..61ac842cfc4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013110.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013110.txt @@ -15,6 +15,7 @@ CH$SMILES: CSc1[nH]c2cc(Cl)c(Oc3cccc(Cl)c3Cl)cc2n1 CH$IUPAC: InChI=1S/C14H9Cl3N2OS/c1-21-14-18-9-5-8(16)12(6-10(9)19-14)20-11-4-2-3-7(15)13(11)17/h2-6H,1H3,(H,18,19) CH$LINK: CAS 68786-66-3 CH$LINK: INCHIKEY NQPDXQQQCQDHHW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000254; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Ethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013111.txt b/BAFG/MSBNK-BAFG-CSL23111013111.txt index 1bc588aa89f..20f93a3675d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013111.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013111.txt @@ -15,6 +15,7 @@ CH$SMILES: CSc1[nH]c2cc(Cl)c(Oc3cccc(Cl)c3Cl)cc2n1 CH$IUPAC: InChI=1S/C14H9Cl3N2OS/c1-21-14-18-9-5-8(16)12(6-10(9)19-14)20-11-4-2-3-7(15)13(11)17/h2-6H,1H3,(H,18,19) CH$LINK: CAS 68786-66-3 CH$LINK: INCHIKEY NQPDXQQQCQDHHW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000254; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Ethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013112.txt b/BAFG/MSBNK-BAFG-CSL23111013112.txt index 09de3feb6ec..b66903263fe 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013112.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013112.txt @@ -15,6 +15,7 @@ CH$SMILES: CSc1[nH]c2cc(Cl)c(Oc3cccc(Cl)c3Cl)cc2n1 CH$IUPAC: InChI=1S/C14H9Cl3N2OS/c1-21-14-18-9-5-8(16)12(6-10(9)19-14)20-11-4-2-3-7(15)13(11)17/h2-6H,1H3,(H,18,19) CH$LINK: CAS 68786-66-3 CH$LINK: INCHIKEY NQPDXQQQCQDHHW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000254; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Ethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013113.txt b/BAFG/MSBNK-BAFG-CSL23111013113.txt index 0cf6c8c9c06..ef80103876f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013113.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013113.txt @@ -15,6 +15,7 @@ CH$SMILES: CSc1[nH]c2cc(Cl)c(Oc3cccc(Cl)c3Cl)cc2n1 CH$IUPAC: InChI=1S/C14H9Cl3N2OS/c1-21-14-18-9-5-8(16)12(6-10(9)19-14)20-11-4-2-3-7(15)13(11)17/h2-6H,1H3,(H,18,19) CH$LINK: CAS 68786-66-3 CH$LINK: INCHIKEY NQPDXQQQCQDHHW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000254; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Ethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013114.txt b/BAFG/MSBNK-BAFG-CSL23111013114.txt index af9ba167037..bf8396f2110 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013114.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013114.txt @@ -15,6 +15,7 @@ CH$SMILES: CSc1[nH]c2cc(Cl)c(Oc3cccc(Cl)c3Cl)cc2n1 CH$IUPAC: InChI=1S/C14H9Cl3N2OS/c1-21-14-18-9-5-8(16)12(6-10(9)19-14)20-11-4-2-3-7(15)13(11)17/h2-6H,1H3,(H,18,19) CH$LINK: CAS 68786-66-3 CH$LINK: INCHIKEY NQPDXQQQCQDHHW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000254; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Ethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013115.txt b/BAFG/MSBNK-BAFG-CSL23111013115.txt index c3ac691392d..713f8b3cdb3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013115.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013115.txt @@ -15,6 +15,7 @@ CH$SMILES: CSc1[nH]c2cc(Cl)c(Oc3cccc(Cl)c3Cl)cc2n1 CH$IUPAC: InChI=1S/C14H9Cl3N2OS/c1-21-14-18-9-5-8(16)12(6-10(9)19-14)20-11-4-2-3-7(15)13(11)17/h2-6H,1H3,(H,18,19) CH$LINK: CAS 68786-66-3 CH$LINK: INCHIKEY NQPDXQQQCQDHHW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000254; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Ethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013116.txt b/BAFG/MSBNK-BAFG-CSL23111013116.txt index 8556b71d059..8e2a9121220 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013116.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013116.txt @@ -15,6 +15,7 @@ CH$SMILES: CSc1[nH]c2cc(Cl)c(Oc3cccc(Cl)c3Cl)cc2n1 CH$IUPAC: InChI=1S/C14H9Cl3N2OS/c1-21-14-18-9-5-8(16)12(6-10(9)19-14)20-11-4-2-3-7(15)13(11)17/h2-6H,1H3,(H,18,19) CH$LINK: CAS 68786-66-3 CH$LINK: INCHIKEY NQPDXQQQCQDHHW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000254; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Ethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013117.txt b/BAFG/MSBNK-BAFG-CSL23111013117.txt index 2e7165ab1da..ac8a3bab0bf 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013117.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013117.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CN=C(N1)CC2=CC=CC=C2 CH$IUPAC: InChI=1S/C10H12N2/c1-2-4-9(5-3-1)8-10-11-6-7-12-10/h1-5H,6-8H2,(H,11,12) CH$LINK: CAS 59-98-3 CH$LINK: INCHIKEY JIVZKJJQOZQXQB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013118.txt b/BAFG/MSBNK-BAFG-CSL23111013118.txt index c9752c70f94..a9e1a9da5f9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013118.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013118.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CN=C(N1)CC2=CC=CC=C2 CH$IUPAC: InChI=1S/C10H12N2/c1-2-4-9(5-3-1)8-10-11-6-7-12-10/h1-5H,6-8H2,(H,11,12) CH$LINK: CAS 59-98-3 CH$LINK: INCHIKEY JIVZKJJQOZQXQB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013119.txt b/BAFG/MSBNK-BAFG-CSL23111013119.txt index 2a3f496464f..71ece8ce7cd 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013119.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013119.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CN=C(N1)CC2=CC=CC=C2 CH$IUPAC: InChI=1S/C10H12N2/c1-2-4-9(5-3-1)8-10-11-6-7-12-10/h1-5H,6-8H2,(H,11,12) CH$LINK: CAS 59-98-3 CH$LINK: INCHIKEY JIVZKJJQOZQXQB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013120.txt b/BAFG/MSBNK-BAFG-CSL23111013120.txt index c9884bf9df9..e75a344fd4a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013120.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013120.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CN=C(N1)CC2=CC=CC=C2 CH$IUPAC: InChI=1S/C10H12N2/c1-2-4-9(5-3-1)8-10-11-6-7-12-10/h1-5H,6-8H2,(H,11,12) CH$LINK: CAS 59-98-3 CH$LINK: INCHIKEY JIVZKJJQOZQXQB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013121.txt b/BAFG/MSBNK-BAFG-CSL23111013121.txt index 96d3c3fc9ac..c57a3c41614 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013121.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013121.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CN=C(N1)CC2=CC=CC=C2 CH$IUPAC: InChI=1S/C10H12N2/c1-2-4-9(5-3-1)8-10-11-6-7-12-10/h1-5H,6-8H2,(H,11,12) CH$LINK: CAS 59-98-3 CH$LINK: INCHIKEY JIVZKJJQOZQXQB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013122.txt b/BAFG/MSBNK-BAFG-CSL23111013122.txt index 05d4d0fca65..c2a4d74bf73 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013122.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013122.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CN=C(N1)CC2=CC=CC=C2 CH$IUPAC: InChI=1S/C10H12N2/c1-2-4-9(5-3-1)8-10-11-6-7-12-10/h1-5H,6-8H2,(H,11,12) CH$LINK: CAS 59-98-3 CH$LINK: INCHIKEY JIVZKJJQOZQXQB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013123.txt b/BAFG/MSBNK-BAFG-CSL23111013123.txt index 992d9154ed2..57e92ccc510 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013123.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013123.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CN=C(N1)CC2=CC=CC=C2 CH$IUPAC: InChI=1S/C10H12N2/c1-2-4-9(5-3-1)8-10-11-6-7-12-10/h1-5H,6-8H2,(H,11,12) CH$LINK: CAS 59-98-3 CH$LINK: INCHIKEY JIVZKJJQOZQXQB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013124.txt b/BAFG/MSBNK-BAFG-CSL23111013124.txt index b28f210e74e..eda4e9c1380 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013124.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013124.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CN=C(N1)CC2=CC=CC=C2 CH$IUPAC: InChI=1S/C10H12N2/c1-2-4-9(5-3-1)8-10-11-6-7-12-10/h1-5H,6-8H2,(H,11,12) CH$LINK: CAS 59-98-3 CH$LINK: INCHIKEY JIVZKJJQOZQXQB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013125.txt b/BAFG/MSBNK-BAFG-CSL23111013125.txt index 3aa669aeefe..f6bbff3c24f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013125.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013125.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CN=C(N1)CC2=CC=CC=C2 CH$IUPAC: InChI=1S/C10H12N2/c1-2-4-9(5-3-1)8-10-11-6-7-12-10/h1-5H,6-8H2,(H,11,12) CH$LINK: CAS 59-98-3 CH$LINK: INCHIKEY JIVZKJJQOZQXQB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013126.txt b/BAFG/MSBNK-BAFG-CSL23111013126.txt index a0018e97bb1..b5757a20d7b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013126.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013126.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CN=C(N1)CC2=CC=CC=C2 CH$IUPAC: InChI=1S/C10H12N2/c1-2-4-9(5-3-1)8-10-11-6-7-12-10/h1-5H,6-8H2,(H,11,12) CH$LINK: CAS 59-98-3 CH$LINK: INCHIKEY JIVZKJJQOZQXQB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013127.txt b/BAFG/MSBNK-BAFG-CSL23111013127.txt index f3587265f53..75f50e0a6ef 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013127.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013127.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CN=C(N1)CC2=CC=CC=C2 CH$IUPAC: InChI=1S/C10H12N2/c1-2-4-9(5-3-1)8-10-11-6-7-12-10/h1-5H,6-8H2,(H,11,12) CH$LINK: CAS 59-98-3 CH$LINK: INCHIKEY JIVZKJJQOZQXQB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013128.txt b/BAFG/MSBNK-BAFG-CSL23111013128.txt index fc054e87e72..1bfd9a9a07e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013128.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013128.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CN=C(N1)CC2=CC=CC=C2 CH$IUPAC: InChI=1S/C10H12N2/c1-2-4-9(5-3-1)8-10-11-6-7-12-10/h1-5H,6-8H2,(H,11,12) CH$LINK: CAS 59-98-3 CH$LINK: INCHIKEY JIVZKJJQOZQXQB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013129.txt b/BAFG/MSBNK-BAFG-CSL23111013129.txt index f22d2c6213c..2c2534cb7c7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013129.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013129.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CN=C(N1)CC2=CC=CC=C2 CH$IUPAC: InChI=1S/C10H12N2/c1-2-4-9(5-3-1)8-10-11-6-7-12-10/h1-5H,6-8H2,(H,11,12) CH$LINK: CAS 59-98-3 CH$LINK: INCHIKEY JIVZKJJQOZQXQB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013130.txt b/BAFG/MSBNK-BAFG-CSL23111013130.txt index d773422916c..07cfee53fba 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013130.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013130.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CN=C(N1)CC2=CC=CC=C2 CH$IUPAC: InChI=1S/C10H12N2/c1-2-4-9(5-3-1)8-10-11-6-7-12-10/h1-5H,6-8H2,(H,11,12) CH$LINK: CAS 59-98-3 CH$LINK: INCHIKEY JIVZKJJQOZQXQB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013131.txt b/BAFG/MSBNK-BAFG-CSL23111013131.txt index 764129f6a55..83f79fb3f7a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013131.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013131.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CN=C(N1)CC2=CC=CC=C2 CH$IUPAC: InChI=1S/C10H12N2/c1-2-4-9(5-3-1)8-10-11-6-7-12-10/h1-5H,6-8H2,(H,11,12) CH$LINK: CAS 59-98-3 CH$LINK: INCHIKEY JIVZKJJQOZQXQB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013132.txt b/BAFG/MSBNK-BAFG-CSL23111013132.txt index 5382930779a..86b574ef1aa 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013132.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013132.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CN=C(N1)CC2=CC=CC=C2 CH$IUPAC: InChI=1S/C10H12N2/c1-2-4-9(5-3-1)8-10-11-6-7-12-10/h1-5H,6-8H2,(H,11,12) CH$LINK: CAS 59-98-3 CH$LINK: INCHIKEY JIVZKJJQOZQXQB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013133.txt b/BAFG/MSBNK-BAFG-CSL23111013133.txt index 72cd095f5a8..d5bfd2954e2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013133.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013133.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)OP(=O)(O)O CH$IUPAC: InChI=1S/C6H7O4P/c7-11(8,9)10-6-4-2-1-3-5-6/h1-5H,(H2,7,8,9) CH$LINK: CAS 701-64-4 CH$LINK: INCHIKEY CMPQUABWPXYYSH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013134.txt b/BAFG/MSBNK-BAFG-CSL23111013134.txt index a725cef5cf5..54ba228b1d9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013134.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013134.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)OP(=O)(O)O CH$IUPAC: InChI=1S/C6H7O4P/c7-11(8,9)10-6-4-2-1-3-5-6/h1-5H,(H2,7,8,9) CH$LINK: CAS 701-64-4 CH$LINK: INCHIKEY CMPQUABWPXYYSH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013135.txt b/BAFG/MSBNK-BAFG-CSL23111013135.txt index 64bccbed3b6..c5b955e2a4e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013135.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013135.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)OP(=O)(O)O CH$IUPAC: InChI=1S/C6H7O4P/c7-11(8,9)10-6-4-2-1-3-5-6/h1-5H,(H2,7,8,9) CH$LINK: CAS 701-64-4 CH$LINK: INCHIKEY CMPQUABWPXYYSH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013136.txt b/BAFG/MSBNK-BAFG-CSL23111013136.txt index 09f97cdeeaf..07da7289f3a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013136.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013136.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)OP(=O)(O)O CH$IUPAC: InChI=1S/C6H7O4P/c7-11(8,9)10-6-4-2-1-3-5-6/h1-5H,(H2,7,8,9) CH$LINK: CAS 701-64-4 CH$LINK: INCHIKEY CMPQUABWPXYYSH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013137.txt b/BAFG/MSBNK-BAFG-CSL23111013137.txt index b9996c20959..617be135312 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013137.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013137.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)OP(=O)(O)O CH$IUPAC: InChI=1S/C6H7O4P/c7-11(8,9)10-6-4-2-1-3-5-6/h1-5H,(H2,7,8,9) CH$LINK: CAS 701-64-4 CH$LINK: INCHIKEY CMPQUABWPXYYSH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013138.txt b/BAFG/MSBNK-BAFG-CSL23111013138.txt index 34ab51e72e2..ca0016a6cde 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013138.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013138.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)OP(=O)(O)O CH$IUPAC: InChI=1S/C6H7O4P/c7-11(8,9)10-6-4-2-1-3-5-6/h1-5H,(H2,7,8,9) CH$LINK: CAS 701-64-4 CH$LINK: INCHIKEY CMPQUABWPXYYSH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013139.txt b/BAFG/MSBNK-BAFG-CSL23111013139.txt index 3977aa4130c..5f0cafd121b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013139.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013139.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)OP(=O)(O)O CH$IUPAC: InChI=1S/C6H7O4P/c7-11(8,9)10-6-4-2-1-3-5-6/h1-5H,(H2,7,8,9) CH$LINK: CAS 701-64-4 CH$LINK: INCHIKEY CMPQUABWPXYYSH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013140.txt b/BAFG/MSBNK-BAFG-CSL23111013140.txt index 2b4a14c9a11..d7405000e7a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013140.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013140.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)OP(=O)(O)O CH$IUPAC: InChI=1S/C6H7O4P/c7-11(8,9)10-6-4-2-1-3-5-6/h1-5H,(H2,7,8,9) CH$LINK: CAS 701-64-4 CH$LINK: INCHIKEY CMPQUABWPXYYSH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013141.txt b/BAFG/MSBNK-BAFG-CSL23111013141.txt index 4a3b23af4fe..9670b3b1d00 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013141.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013141.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)OP(=O)(O)O CH$IUPAC: InChI=1S/C6H7O4P/c7-11(8,9)10-6-4-2-1-3-5-6/h1-5H,(H2,7,8,9) CH$LINK: CAS 701-64-4 CH$LINK: INCHIKEY CMPQUABWPXYYSH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013142.txt b/BAFG/MSBNK-BAFG-CSL23111013142.txt index 3a45642eda8..8632941cff0 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013142.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013142.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)OP(=O)(O)O CH$IUPAC: InChI=1S/C6H7O4P/c7-11(8,9)10-6-4-2-1-3-5-6/h1-5H,(H2,7,8,9) CH$LINK: CAS 701-64-4 CH$LINK: INCHIKEY CMPQUABWPXYYSH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013143.txt b/BAFG/MSBNK-BAFG-CSL23111013143.txt index 00a56e28d58..c856f428eab 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013143.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013143.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)OP(=O)(O)O CH$IUPAC: InChI=1S/C6H7O4P/c7-11(8,9)10-6-4-2-1-3-5-6/h1-5H,(H2,7,8,9) CH$LINK: CAS 701-64-4 CH$LINK: INCHIKEY CMPQUABWPXYYSH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013144.txt b/BAFG/MSBNK-BAFG-CSL23111013144.txt index 19c49cc08e0..df7a98496ec 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013144.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013144.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)OP(=O)(O)O CH$IUPAC: InChI=1S/C6H7O4P/c7-11(8,9)10-6-4-2-1-3-5-6/h1-5H,(H2,7,8,9) CH$LINK: CAS 701-64-4 CH$LINK: INCHIKEY CMPQUABWPXYYSH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013145.txt b/BAFG/MSBNK-BAFG-CSL23111013145.txt index 20bd0203e23..f84bb656af5 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013145.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013145.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)OP(=O)(O)O CH$IUPAC: InChI=1S/C6H7O4P/c7-11(8,9)10-6-4-2-1-3-5-6/h1-5H,(H2,7,8,9) CH$LINK: CAS 701-64-4 CH$LINK: INCHIKEY CMPQUABWPXYYSH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013146.txt b/BAFG/MSBNK-BAFG-CSL23111013146.txt index 78206e11d9d..4f330d19385 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013146.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013146.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)OP(=O)(O)O CH$IUPAC: InChI=1S/C6H7O4P/c7-11(8,9)10-6-4-2-1-3-5-6/h1-5H,(H2,7,8,9) CH$LINK: CAS 701-64-4 CH$LINK: INCHIKEY CMPQUABWPXYYSH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013147.txt b/BAFG/MSBNK-BAFG-CSL23111013147.txt index cb0e9452bb4..a655b383685 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013147.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013147.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC[C@@H]1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O) CH$IUPAC: InChI=1S/C25H34O6/c1-4-5-21-30-20-11-17-16-7-6-14-10-15(27)8-9-23(14,2)22(16)18(28)12-24(17,3)25(20,31-21)19(29)13-26/h8-10,16-18,20-22,26,28H,4-7,11-13H2,1-3H3/t16-,17-,18-,20+,21+,22+,23-,24-,25+/m0/s1 CH$LINK: CAS 51333-22-3 CH$LINK: INCHIKEY VOVIALXJUBGFJZ-VXKMTNQYSA-N +CH$LINK: ChemOnt CHEMONTID:0001295; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Hydroxysteroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013148.txt b/BAFG/MSBNK-BAFG-CSL23111013148.txt index 43730c27573..1ca27f1e320 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013148.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013148.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC[C@@H]1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O) CH$IUPAC: InChI=1S/C25H34O6/c1-4-5-21-30-20-11-17-16-7-6-14-10-15(27)8-9-23(14,2)22(16)18(28)12-24(17,3)25(20,31-21)19(29)13-26/h8-10,16-18,20-22,26,28H,4-7,11-13H2,1-3H3/t16-,17-,18-,20+,21+,22+,23-,24-,25+/m0/s1 CH$LINK: CAS 51333-22-3 CH$LINK: INCHIKEY VOVIALXJUBGFJZ-VXKMTNQYSA-N +CH$LINK: ChemOnt CHEMONTID:0001295; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Hydroxysteroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013149.txt b/BAFG/MSBNK-BAFG-CSL23111013149.txt index f815ab6498e..f044c5d1e07 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013149.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013149.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC[C@@H]1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O) CH$IUPAC: InChI=1S/C25H34O6/c1-4-5-21-30-20-11-17-16-7-6-14-10-15(27)8-9-23(14,2)22(16)18(28)12-24(17,3)25(20,31-21)19(29)13-26/h8-10,16-18,20-22,26,28H,4-7,11-13H2,1-3H3/t16-,17-,18-,20+,21+,22+,23-,24-,25+/m0/s1 CH$LINK: CAS 51333-22-3 CH$LINK: INCHIKEY VOVIALXJUBGFJZ-VXKMTNQYSA-N +CH$LINK: ChemOnt CHEMONTID:0001295; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Hydroxysteroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013150.txt b/BAFG/MSBNK-BAFG-CSL23111013150.txt index d7de01cd82c..fce39403086 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013150.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013150.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC[C@@H]1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O) CH$IUPAC: InChI=1S/C25H34O6/c1-4-5-21-30-20-11-17-16-7-6-14-10-15(27)8-9-23(14,2)22(16)18(28)12-24(17,3)25(20,31-21)19(29)13-26/h8-10,16-18,20-22,26,28H,4-7,11-13H2,1-3H3/t16-,17-,18-,20+,21+,22+,23-,24-,25+/m0/s1 CH$LINK: CAS 51333-22-3 CH$LINK: INCHIKEY VOVIALXJUBGFJZ-VXKMTNQYSA-N +CH$LINK: ChemOnt CHEMONTID:0001295; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Hydroxysteroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013151.txt b/BAFG/MSBNK-BAFG-CSL23111013151.txt index be31de1046a..465c8ba8d4f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013151.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013151.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC[C@@H]1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O) CH$IUPAC: InChI=1S/C25H34O6/c1-4-5-21-30-20-11-17-16-7-6-14-10-15(27)8-9-23(14,2)22(16)18(28)12-24(17,3)25(20,31-21)19(29)13-26/h8-10,16-18,20-22,26,28H,4-7,11-13H2,1-3H3/t16-,17-,18-,20+,21+,22+,23-,24-,25+/m0/s1 CH$LINK: CAS 51333-22-3 CH$LINK: INCHIKEY VOVIALXJUBGFJZ-VXKMTNQYSA-N +CH$LINK: ChemOnt CHEMONTID:0001295; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Hydroxysteroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013152.txt b/BAFG/MSBNK-BAFG-CSL23111013152.txt index 9163427604a..a18e9ca1f6e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013152.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013152.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC[C@@H]1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O) CH$IUPAC: InChI=1S/C25H34O6/c1-4-5-21-30-20-11-17-16-7-6-14-10-15(27)8-9-23(14,2)22(16)18(28)12-24(17,3)25(20,31-21)19(29)13-26/h8-10,16-18,20-22,26,28H,4-7,11-13H2,1-3H3/t16-,17-,18-,20+,21+,22+,23-,24-,25+/m0/s1 CH$LINK: CAS 51333-22-3 CH$LINK: INCHIKEY VOVIALXJUBGFJZ-VXKMTNQYSA-N +CH$LINK: ChemOnt CHEMONTID:0001295; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Hydroxysteroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013153.txt b/BAFG/MSBNK-BAFG-CSL23111013153.txt index 646a5007564..993c939764a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013153.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013153.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC[C@@H]1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O) CH$IUPAC: InChI=1S/C25H34O6/c1-4-5-21-30-20-11-17-16-7-6-14-10-15(27)8-9-23(14,2)22(16)18(28)12-24(17,3)25(20,31-21)19(29)13-26/h8-10,16-18,20-22,26,28H,4-7,11-13H2,1-3H3/t16-,17-,18-,20+,21+,22+,23-,24-,25+/m0/s1 CH$LINK: CAS 51333-22-3 CH$LINK: INCHIKEY VOVIALXJUBGFJZ-VXKMTNQYSA-N +CH$LINK: ChemOnt CHEMONTID:0001295; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Hydroxysteroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013154.txt b/BAFG/MSBNK-BAFG-CSL23111013154.txt index f8138bf5bc8..2437469800b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013154.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013154.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC[C@@H]1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O) CH$IUPAC: InChI=1S/C25H34O6/c1-4-5-21-30-20-11-17-16-7-6-14-10-15(27)8-9-23(14,2)22(16)18(28)12-24(17,3)25(20,31-21)19(29)13-26/h8-10,16-18,20-22,26,28H,4-7,11-13H2,1-3H3/t16-,17-,18-,20+,21+,22+,23-,24-,25+/m0/s1 CH$LINK: CAS 51333-22-3 CH$LINK: INCHIKEY VOVIALXJUBGFJZ-VXKMTNQYSA-N +CH$LINK: ChemOnt CHEMONTID:0001295; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Hydroxysteroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013155.txt b/BAFG/MSBNK-BAFG-CSL23111013155.txt index 6b57cd7f83c..be5d8cda2e1 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013155.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013155.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC[C@@H]1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O) CH$IUPAC: InChI=1S/C25H34O6/c1-4-5-21-30-20-11-17-16-7-6-14-10-15(27)8-9-23(14,2)22(16)18(28)12-24(17,3)25(20,31-21)19(29)13-26/h8-10,16-18,20-22,26,28H,4-7,11-13H2,1-3H3/t16-,17-,18-,20+,21+,22+,23-,24-,25+/m0/s1 CH$LINK: CAS 51333-22-3 CH$LINK: INCHIKEY VOVIALXJUBGFJZ-VXKMTNQYSA-N +CH$LINK: ChemOnt CHEMONTID:0001295; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Hydroxysteroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013156.txt b/BAFG/MSBNK-BAFG-CSL23111013156.txt index 90678483cbc..87bc6202f4e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013156.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013156.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC[C@@H]1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O) CH$IUPAC: InChI=1S/C25H34O6/c1-4-5-21-30-20-11-17-16-7-6-14-10-15(27)8-9-23(14,2)22(16)18(28)12-24(17,3)25(20,31-21)19(29)13-26/h8-10,16-18,20-22,26,28H,4-7,11-13H2,1-3H3/t16-,17-,18-,20+,21+,22+,23-,24-,25+/m0/s1 CH$LINK: CAS 51333-22-3 CH$LINK: INCHIKEY VOVIALXJUBGFJZ-VXKMTNQYSA-N +CH$LINK: ChemOnt CHEMONTID:0001295; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Hydroxysteroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013157.txt b/BAFG/MSBNK-BAFG-CSL23111013157.txt index 9c64e73fde1..c176532cf42 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013157.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013157.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC[C@@H]1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O) CH$IUPAC: InChI=1S/C25H34O6/c1-4-5-21-30-20-11-17-16-7-6-14-10-15(27)8-9-23(14,2)22(16)18(28)12-24(17,3)25(20,31-21)19(29)13-26/h8-10,16-18,20-22,26,28H,4-7,11-13H2,1-3H3/t16-,17-,18-,20+,21+,22+,23-,24-,25+/m0/s1 CH$LINK: CAS 51333-22-3 CH$LINK: INCHIKEY VOVIALXJUBGFJZ-VXKMTNQYSA-N +CH$LINK: ChemOnt CHEMONTID:0001295; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Hydroxysteroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013158.txt b/BAFG/MSBNK-BAFG-CSL23111013158.txt index 6d6ba33839d..521c3918439 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013158.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013158.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC[C@@H]1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O) CH$IUPAC: InChI=1S/C25H34O6/c1-4-5-21-30-20-11-17-16-7-6-14-10-15(27)8-9-23(14,2)22(16)18(28)12-24(17,3)25(20,31-21)19(29)13-26/h8-10,16-18,20-22,26,28H,4-7,11-13H2,1-3H3/t16-,17-,18-,20+,21+,22+,23-,24-,25+/m0/s1 CH$LINK: CAS 51333-22-3 CH$LINK: INCHIKEY VOVIALXJUBGFJZ-VXKMTNQYSA-N +CH$LINK: ChemOnt CHEMONTID:0001295; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Hydroxysteroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013159.txt b/BAFG/MSBNK-BAFG-CSL23111013159.txt index 07a5214e34c..ee87632e82c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013159.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013159.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC[C@@H]1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O) CH$IUPAC: InChI=1S/C25H34O6/c1-4-5-21-30-20-11-17-16-7-6-14-10-15(27)8-9-23(14,2)22(16)18(28)12-24(17,3)25(20,31-21)19(29)13-26/h8-10,16-18,20-22,26,28H,4-7,11-13H2,1-3H3/t16-,17-,18-,20+,21+,22+,23-,24-,25+/m0/s1 CH$LINK: CAS 51333-22-3 CH$LINK: INCHIKEY VOVIALXJUBGFJZ-VXKMTNQYSA-N +CH$LINK: ChemOnt CHEMONTID:0001295; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Hydroxysteroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013160.txt b/BAFG/MSBNK-BAFG-CSL23111013160.txt index af02f541e49..913211f8a88 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013160.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013160.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC[C@@H]1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O) CH$IUPAC: InChI=1S/C25H34O6/c1-4-5-21-30-20-11-17-16-7-6-14-10-15(27)8-9-23(14,2)22(16)18(28)12-24(17,3)25(20,31-21)19(29)13-26/h8-10,16-18,20-22,26,28H,4-7,11-13H2,1-3H3/t16-,17-,18-,20+,21+,22+,23-,24-,25+/m0/s1 CH$LINK: CAS 51333-22-3 CH$LINK: INCHIKEY VOVIALXJUBGFJZ-VXKMTNQYSA-N +CH$LINK: ChemOnt CHEMONTID:0001295; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Hydroxysteroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013161.txt b/BAFG/MSBNK-BAFG-CSL23111013161.txt index d8d0ece364b..65fef80fc7e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013161.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013161.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC[C@@H]1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O) CH$IUPAC: InChI=1S/C25H34O6/c1-4-5-21-30-20-11-17-16-7-6-14-10-15(27)8-9-23(14,2)22(16)18(28)12-24(17,3)25(20,31-21)19(29)13-26/h8-10,16-18,20-22,26,28H,4-7,11-13H2,1-3H3/t16-,17-,18-,20+,21+,22+,23-,24-,25+/m0/s1 CH$LINK: CAS 51333-22-3 CH$LINK: INCHIKEY VOVIALXJUBGFJZ-VXKMTNQYSA-N +CH$LINK: ChemOnt CHEMONTID:0001295; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Hydroxysteroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013162.txt b/BAFG/MSBNK-BAFG-CSL23111013162.txt index 3373f237cbf..b39ddd8fc7c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013162.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013162.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC[C@@H]1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O) CH$IUPAC: InChI=1S/C25H34O6/c1-4-5-21-30-20-11-17-16-7-6-14-10-15(27)8-9-23(14,2)22(16)18(28)12-24(17,3)25(20,31-21)19(29)13-26/h8-10,16-18,20-22,26,28H,4-7,11-13H2,1-3H3/t16-,17-,18-,20+,21+,22+,23-,24-,25+/m0/s1 CH$LINK: CAS 51333-22-3 CH$LINK: INCHIKEY VOVIALXJUBGFJZ-VXKMTNQYSA-N +CH$LINK: ChemOnt CHEMONTID:0001295; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Hydroxysteroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013163.txt b/BAFG/MSBNK-BAFG-CSL23111013163.txt index d27099e0523..7704dbc820c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013163.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013163.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C1C2=C(NC(N2)=O)NC(N1)=O CH$IUPAC: InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) CH$LINK: CAS 69-93-2 CH$LINK: INCHIKEY LEHOTFFKMJEONL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013164.txt b/BAFG/MSBNK-BAFG-CSL23111013164.txt index 4ee981e195c..b2858a77d89 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013164.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013164.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C1C2=C(NC(N2)=O)NC(N1)=O CH$IUPAC: InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) CH$LINK: CAS 69-93-2 CH$LINK: INCHIKEY LEHOTFFKMJEONL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013165.txt b/BAFG/MSBNK-BAFG-CSL23111013165.txt index 7541dee15bb..c4e7dffec0b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013165.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013165.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C1C2=C(NC(N2)=O)NC(N1)=O CH$IUPAC: InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) CH$LINK: CAS 69-93-2 CH$LINK: INCHIKEY LEHOTFFKMJEONL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013166.txt b/BAFG/MSBNK-BAFG-CSL23111013166.txt index 408fba705c8..f8adc5d6060 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013166.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013166.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C1C2=C(NC(N2)=O)NC(N1)=O CH$IUPAC: InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) CH$LINK: CAS 69-93-2 CH$LINK: INCHIKEY LEHOTFFKMJEONL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013167.txt b/BAFG/MSBNK-BAFG-CSL23111013167.txt index b9481ffb50e..c0535a763e0 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013167.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013167.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C1C2=C(NC(N2)=O)NC(N1)=O CH$IUPAC: InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) CH$LINK: CAS 69-93-2 CH$LINK: INCHIKEY LEHOTFFKMJEONL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013168.txt b/BAFG/MSBNK-BAFG-CSL23111013168.txt index b78232b5fb1..8de51e0296a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013168.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013168.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C1C2=C(NC(N2)=O)NC(N1)=O CH$IUPAC: InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) CH$LINK: CAS 69-93-2 CH$LINK: INCHIKEY LEHOTFFKMJEONL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013169.txt b/BAFG/MSBNK-BAFG-CSL23111013169.txt index 009b92c89e9..c29835ba8d9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013169.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013169.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C1C2=C(NC(N2)=O)NC(N1)=O CH$IUPAC: InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) CH$LINK: CAS 69-93-2 CH$LINK: INCHIKEY LEHOTFFKMJEONL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013170.txt b/BAFG/MSBNK-BAFG-CSL23111013170.txt index dc13c2d01e4..01587ade610 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013170.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013170.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C1C2=C(NC(N2)=O)NC(N1)=O CH$IUPAC: InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) CH$LINK: CAS 69-93-2 CH$LINK: INCHIKEY LEHOTFFKMJEONL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013171.txt b/BAFG/MSBNK-BAFG-CSL23111013171.txt index d875b49f191..4bf8543e2e4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013171.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013171.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C1C2=C(NC(N2)=O)NC(N1)=O CH$IUPAC: InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) CH$LINK: CAS 69-93-2 CH$LINK: INCHIKEY LEHOTFFKMJEONL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013172.txt b/BAFG/MSBNK-BAFG-CSL23111013172.txt index 1cf03552a0e..2a21d4044e9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013172.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013172.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C1C2=C(NC(N2)=O)NC(N1)=O CH$IUPAC: InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) CH$LINK: CAS 69-93-2 CH$LINK: INCHIKEY LEHOTFFKMJEONL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013173.txt b/BAFG/MSBNK-BAFG-CSL23111013173.txt index db297fd71a5..ee2cd0ccc57 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013173.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013173.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C1C2=C(NC(N2)=O)NC(N1)=O CH$IUPAC: InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) CH$LINK: CAS 69-93-2 CH$LINK: INCHIKEY LEHOTFFKMJEONL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013174.txt b/BAFG/MSBNK-BAFG-CSL23111013174.txt index 868fa05213d..27cc5dafc41 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013174.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013174.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C1C2=C(NC(N2)=O)NC(N1)=O CH$IUPAC: InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) CH$LINK: CAS 69-93-2 CH$LINK: INCHIKEY LEHOTFFKMJEONL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013175.txt b/BAFG/MSBNK-BAFG-CSL23111013175.txt index fb16394a49c..0c7e1134a3e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013175.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013175.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C1C2=C(NC(N2)=O)NC(N1)=O CH$IUPAC: InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) CH$LINK: CAS 69-93-2 CH$LINK: INCHIKEY LEHOTFFKMJEONL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013176.txt b/BAFG/MSBNK-BAFG-CSL23111013176.txt index 144aed3ca11..2b4d9092c11 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013176.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013176.txt @@ -15,6 +15,7 @@ CH$SMILES: OCC1OC(N2C=C(C)C(NC2=O)=O)CC1O CH$IUPAC: InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16) CH$LINK: CAS 50-89-5 CH$LINK: INCHIKEY IQFYYKKMVGJFEH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002180; Organic compounds; Nucleosides, nucleotides, and analogues; Pyrimidine nucleosides; Pyrimidine 2'-deoxyribonucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013177.txt b/BAFG/MSBNK-BAFG-CSL23111013177.txt index 172d1418375..0fa2f38b86b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013177.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013177.txt @@ -15,6 +15,7 @@ CH$SMILES: OCC1OC(N2C=C(C)C(NC2=O)=O)CC1O CH$IUPAC: InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16) CH$LINK: CAS 50-89-5 CH$LINK: INCHIKEY IQFYYKKMVGJFEH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002180; Organic compounds; Nucleosides, nucleotides, and analogues; Pyrimidine nucleosides; Pyrimidine 2'-deoxyribonucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013178.txt b/BAFG/MSBNK-BAFG-CSL23111013178.txt index 2592a1847fe..566341a2541 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013178.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013178.txt @@ -15,6 +15,7 @@ CH$SMILES: OCC1OC(N2C=C(C)C(NC2=O)=O)CC1O CH$IUPAC: InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16) CH$LINK: CAS 50-89-5 CH$LINK: INCHIKEY IQFYYKKMVGJFEH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002180; Organic compounds; Nucleosides, nucleotides, and analogues; Pyrimidine nucleosides; Pyrimidine 2'-deoxyribonucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013179.txt b/BAFG/MSBNK-BAFG-CSL23111013179.txt index 83274576295..30770d51f16 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013179.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013179.txt @@ -15,6 +15,7 @@ CH$SMILES: OCC1OC(N2C=C(C)C(NC2=O)=O)CC1O CH$IUPAC: InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16) CH$LINK: CAS 50-89-5 CH$LINK: INCHIKEY IQFYYKKMVGJFEH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002180; Organic compounds; Nucleosides, nucleotides, and analogues; Pyrimidine nucleosides; Pyrimidine 2'-deoxyribonucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013180.txt b/BAFG/MSBNK-BAFG-CSL23111013180.txt index 24840fcca23..51e1ab1bdad 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013180.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013180.txt @@ -15,6 +15,7 @@ CH$SMILES: OCC1OC(N2C=C(C)C(NC2=O)=O)CC1O CH$IUPAC: InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16) CH$LINK: CAS 50-89-5 CH$LINK: INCHIKEY IQFYYKKMVGJFEH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002180; Organic compounds; Nucleosides, nucleotides, and analogues; Pyrimidine nucleosides; Pyrimidine 2'-deoxyribonucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013181.txt b/BAFG/MSBNK-BAFG-CSL23111013181.txt index 10c56a2cc6b..23b817084fa 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013181.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013181.txt @@ -15,6 +15,7 @@ CH$SMILES: OCC1OC(N2C=C(C)C(NC2=O)=O)CC1O CH$IUPAC: InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16) CH$LINK: CAS 50-89-5 CH$LINK: INCHIKEY IQFYYKKMVGJFEH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002180; Organic compounds; Nucleosides, nucleotides, and analogues; Pyrimidine nucleosides; Pyrimidine 2'-deoxyribonucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013182.txt b/BAFG/MSBNK-BAFG-CSL23111013182.txt index c5e211f2a39..5fa2c8d985d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013182.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013182.txt @@ -15,6 +15,7 @@ CH$SMILES: OCC1OC(N2C=C(C)C(NC2=O)=O)CC1O CH$IUPAC: InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16) CH$LINK: CAS 50-89-5 CH$LINK: INCHIKEY IQFYYKKMVGJFEH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002180; Organic compounds; Nucleosides, nucleotides, and analogues; Pyrimidine nucleosides; Pyrimidine 2'-deoxyribonucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013183.txt b/BAFG/MSBNK-BAFG-CSL23111013183.txt index 1598094e067..7139468f55f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013183.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013183.txt @@ -15,6 +15,7 @@ CH$SMILES: OCC1OC(N2C=C(C)C(NC2=O)=O)CC1O CH$IUPAC: InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16) CH$LINK: CAS 50-89-5 CH$LINK: INCHIKEY IQFYYKKMVGJFEH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002180; Organic compounds; Nucleosides, nucleotides, and analogues; Pyrimidine nucleosides; Pyrimidine 2'-deoxyribonucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013184.txt b/BAFG/MSBNK-BAFG-CSL23111013184.txt index 72b3ae9508e..b066dceb1ba 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013184.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013184.txt @@ -15,6 +15,7 @@ CH$SMILES: OCC1OC(N2C=C(C)C(NC2=O)=O)CC1O CH$IUPAC: InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16) CH$LINK: CAS 50-89-5 CH$LINK: INCHIKEY IQFYYKKMVGJFEH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002180; Organic compounds; Nucleosides, nucleotides, and analogues; Pyrimidine nucleosides; Pyrimidine 2'-deoxyribonucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013185.txt b/BAFG/MSBNK-BAFG-CSL23111013185.txt index 258b54d9e65..4120b5c2626 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013185.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013185.txt @@ -15,6 +15,7 @@ CH$SMILES: OCC1OC(N2C=C(C)C(NC2=O)=O)CC1O CH$IUPAC: InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16) CH$LINK: CAS 50-89-5 CH$LINK: INCHIKEY IQFYYKKMVGJFEH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002180; Organic compounds; Nucleosides, nucleotides, and analogues; Pyrimidine nucleosides; Pyrimidine 2'-deoxyribonucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013186.txt b/BAFG/MSBNK-BAFG-CSL23111013186.txt index d6512b4c668..4d50b61c423 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013186.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013186.txt @@ -15,6 +15,7 @@ CH$SMILES: OCC1OC(N2C=C(C)C(NC2=O)=O)CC1O CH$IUPAC: InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16) CH$LINK: CAS 50-89-5 CH$LINK: INCHIKEY IQFYYKKMVGJFEH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002180; Organic compounds; Nucleosides, nucleotides, and analogues; Pyrimidine nucleosides; Pyrimidine 2'-deoxyribonucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013187.txt b/BAFG/MSBNK-BAFG-CSL23111013187.txt index ab05adcad90..60a2421395f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013187.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013187.txt @@ -15,6 +15,7 @@ CH$SMILES: OCC1OC(N2C=C(C)C(NC2=O)=O)CC1O CH$IUPAC: InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16) CH$LINK: CAS 50-89-5 CH$LINK: INCHIKEY IQFYYKKMVGJFEH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002180; Organic compounds; Nucleosides, nucleotides, and analogues; Pyrimidine nucleosides; Pyrimidine 2'-deoxyribonucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013188.txt b/BAFG/MSBNK-BAFG-CSL23111013188.txt index 2325932c5d4..e8d62188a55 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013188.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013188.txt @@ -15,6 +15,7 @@ CH$SMILES: OCC1OC(N2C=C(C)C(NC2=O)=O)CC1O CH$IUPAC: InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16) CH$LINK: CAS 50-89-5 CH$LINK: INCHIKEY IQFYYKKMVGJFEH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002180; Organic compounds; Nucleosides, nucleotides, and analogues; Pyrimidine nucleosides; Pyrimidine 2'-deoxyribonucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013189.txt b/BAFG/MSBNK-BAFG-CSL23111013189.txt index d6f7bad983c..beb77ec5706 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013189.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013189.txt @@ -15,6 +15,7 @@ CH$SMILES: OCC1OC(N2C=C(C)C(NC2=O)=O)CC1O CH$IUPAC: InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16) CH$LINK: CAS 50-89-5 CH$LINK: INCHIKEY IQFYYKKMVGJFEH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002180; Organic compounds; Nucleosides, nucleotides, and analogues; Pyrimidine nucleosides; Pyrimidine 2'-deoxyribonucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013190.txt b/BAFG/MSBNK-BAFG-CSL23111013190.txt index 3e3eb7aa552..a69b3145253 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013190.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013190.txt @@ -15,6 +15,7 @@ CH$SMILES: OCC1OC(N2C=C(C)C(NC2=O)=O)CC1O CH$IUPAC: InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16) CH$LINK: CAS 50-89-5 CH$LINK: INCHIKEY IQFYYKKMVGJFEH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002180; Organic compounds; Nucleosides, nucleotides, and analogues; Pyrimidine nucleosides; Pyrimidine 2'-deoxyribonucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013191.txt b/BAFG/MSBNK-BAFG-CSL23111013191.txt index f1967318005..7fb9ce215ad 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013191.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013191.txt @@ -15,6 +15,7 @@ CH$SMILES: OCC1OC(N2C=C(C)C(NC2=O)=O)CC1O CH$IUPAC: InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16) CH$LINK: CAS 50-89-5 CH$LINK: INCHIKEY IQFYYKKMVGJFEH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002180; Organic compounds; Nucleosides, nucleotides, and analogues; Pyrimidine nucleosides; Pyrimidine 2'-deoxyribonucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013192.txt b/BAFG/MSBNK-BAFG-CSL23111013192.txt index 1e0c80a84e1..047e37e2929 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013192.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013192.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CNC(NC1=O)=O CH$IUPAC: InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9) CH$LINK: CAS 65-71-4 CH$LINK: INCHIKEY RWQNBRDOKXIBIV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000075; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrimidines and pyrimidine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013193.txt b/BAFG/MSBNK-BAFG-CSL23111013193.txt index 42784478224..e097c56e85d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013193.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013193.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CNC(NC1=O)=O CH$IUPAC: InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9) CH$LINK: CAS 65-71-4 CH$LINK: INCHIKEY RWQNBRDOKXIBIV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000075; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrimidines and pyrimidine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013194.txt b/BAFG/MSBNK-BAFG-CSL23111013194.txt index b77bab5a367..8f2b3a9afd0 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013194.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013194.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CNC(NC1=O)=O CH$IUPAC: InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9) CH$LINK: CAS 65-71-4 CH$LINK: INCHIKEY RWQNBRDOKXIBIV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000075; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrimidines and pyrimidine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013195.txt b/BAFG/MSBNK-BAFG-CSL23111013195.txt index ffc80f9fa4e..87970a88ffb 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013195.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013195.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CNC(NC1=O)=O CH$IUPAC: InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9) CH$LINK: CAS 65-71-4 CH$LINK: INCHIKEY RWQNBRDOKXIBIV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000075; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrimidines and pyrimidine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013196.txt b/BAFG/MSBNK-BAFG-CSL23111013196.txt index 2a59c630c41..eb6d9a3f6f5 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013196.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013196.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CNC(NC1=O)=O CH$IUPAC: InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9) CH$LINK: CAS 65-71-4 CH$LINK: INCHIKEY RWQNBRDOKXIBIV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000075; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrimidines and pyrimidine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013197.txt b/BAFG/MSBNK-BAFG-CSL23111013197.txt index 2fbd7ed9af4..daf7aa6104d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013197.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013197.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CNC(NC1=O)=O CH$IUPAC: InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9) CH$LINK: CAS 65-71-4 CH$LINK: INCHIKEY RWQNBRDOKXIBIV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000075; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrimidines and pyrimidine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013198.txt b/BAFG/MSBNK-BAFG-CSL23111013198.txt index ada5ffca0c6..99e5ef4250a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013198.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013198.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CNC(NC1=O)=O CH$IUPAC: InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9) CH$LINK: CAS 65-71-4 CH$LINK: INCHIKEY RWQNBRDOKXIBIV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000075; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrimidines and pyrimidine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013199.txt b/BAFG/MSBNK-BAFG-CSL23111013199.txt index 6b22b21f0fd..4ea3f5405b2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013199.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013199.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CNC(NC1=O)=O CH$IUPAC: InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9) CH$LINK: CAS 65-71-4 CH$LINK: INCHIKEY RWQNBRDOKXIBIV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000075; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrimidines and pyrimidine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013200.txt b/BAFG/MSBNK-BAFG-CSL23111013200.txt index 655f979c0a1..8be177ed89f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013200.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013200.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CNC(NC1=O)=O CH$IUPAC: InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9) CH$LINK: CAS 65-71-4 CH$LINK: INCHIKEY RWQNBRDOKXIBIV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000075; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrimidines and pyrimidine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013201.txt b/BAFG/MSBNK-BAFG-CSL23111013201.txt index e6acf275e2c..2a02461e006 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013201.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013201.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CNC(NC1=O)=O CH$IUPAC: InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9) CH$LINK: CAS 65-71-4 CH$LINK: INCHIKEY RWQNBRDOKXIBIV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000075; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrimidines and pyrimidine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013202.txt b/BAFG/MSBNK-BAFG-CSL23111013202.txt index 6dde3ba989c..d77e4d84c81 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013202.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013202.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CNC(NC1=O)=O CH$IUPAC: InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9) CH$LINK: CAS 65-71-4 CH$LINK: INCHIKEY RWQNBRDOKXIBIV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000075; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrimidines and pyrimidine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013203.txt b/BAFG/MSBNK-BAFG-CSL23111013203.txt index 78eec3b105f..854de9762a2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013203.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013203.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CNC(NC1=O)=O CH$IUPAC: InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9) CH$LINK: CAS 65-71-4 CH$LINK: INCHIKEY RWQNBRDOKXIBIV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000075; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrimidines and pyrimidine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013204.txt b/BAFG/MSBNK-BAFG-CSL23111013204.txt index d1b89522393..d3c9f609b7a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013204.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013204.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CNC(NC1=O)=O CH$IUPAC: InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9) CH$LINK: CAS 65-71-4 CH$LINK: INCHIKEY RWQNBRDOKXIBIV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000075; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrimidines and pyrimidine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013205.txt b/BAFG/MSBNK-BAFG-CSL23111013205.txt index 057fcdb5e70..316748b1622 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013205.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013205.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CNC(NC1=O)=O CH$IUPAC: InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9) CH$LINK: CAS 65-71-4 CH$LINK: INCHIKEY RWQNBRDOKXIBIV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000075; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrimidines and pyrimidine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013206.txt b/BAFG/MSBNK-BAFG-CSL23111013206.txt index 3228c0a1acc..715e6ff92f2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013206.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013206.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CNC(NC1=O)=O CH$IUPAC: InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9) CH$LINK: CAS 65-71-4 CH$LINK: INCHIKEY RWQNBRDOKXIBIV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000075; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrimidines and pyrimidine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013207.txt b/BAFG/MSBNK-BAFG-CSL23111013207.txt index 6d9d507a148..7e5a7098552 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013207.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013207.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CNC(NC1=O)=O CH$IUPAC: InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9) CH$LINK: CAS 65-71-4 CH$LINK: INCHIKEY RWQNBRDOKXIBIV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000075; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrimidines and pyrimidine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013208.txt b/BAFG/MSBNK-BAFG-CSL23111013208.txt index bd2a41d3e5d..93d878a0e4d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013208.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013208.txt @@ -15,6 +15,7 @@ CH$SMILES: C1(NC=N2)=C2C=NC=N1 CH$IUPAC: InChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9) CH$LINK: CAS 120-73-0 CH$LINK: INCHIKEY KDCGOANMDULRCW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013209.txt b/BAFG/MSBNK-BAFG-CSL23111013209.txt index 31795e29806..1259e9780bd 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013209.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013209.txt @@ -15,6 +15,7 @@ CH$SMILES: C1(NC=N2)=C2C=NC=N1 CH$IUPAC: InChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9) CH$LINK: CAS 120-73-0 CH$LINK: INCHIKEY KDCGOANMDULRCW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013210.txt b/BAFG/MSBNK-BAFG-CSL23111013210.txt index b622139b861..c7af69bd834 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013210.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013210.txt @@ -15,6 +15,7 @@ CH$SMILES: C1(NC=N2)=C2C=NC=N1 CH$IUPAC: InChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9) CH$LINK: CAS 120-73-0 CH$LINK: INCHIKEY KDCGOANMDULRCW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013211.txt b/BAFG/MSBNK-BAFG-CSL23111013211.txt index f7bb3d638fa..d7b867fb7b6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013211.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013211.txt @@ -15,6 +15,7 @@ CH$SMILES: C1(NC=N2)=C2C=NC=N1 CH$IUPAC: InChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9) CH$LINK: CAS 120-73-0 CH$LINK: INCHIKEY KDCGOANMDULRCW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013212.txt b/BAFG/MSBNK-BAFG-CSL23111013212.txt index 4d67b35513c..076e29cf353 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013212.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013212.txt @@ -15,6 +15,7 @@ CH$SMILES: C1(NC=N2)=C2C=NC=N1 CH$IUPAC: InChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9) CH$LINK: CAS 120-73-0 CH$LINK: INCHIKEY KDCGOANMDULRCW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013213.txt b/BAFG/MSBNK-BAFG-CSL23111013213.txt index 7a6e9b38269..34f6917dc21 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013213.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013213.txt @@ -15,6 +15,7 @@ CH$SMILES: C1(NC=N2)=C2C=NC=N1 CH$IUPAC: InChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9) CH$LINK: CAS 120-73-0 CH$LINK: INCHIKEY KDCGOANMDULRCW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013214.txt b/BAFG/MSBNK-BAFG-CSL23111013214.txt index e5f7612f246..76f4f1322a2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013214.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013214.txt @@ -15,6 +15,7 @@ CH$SMILES: C1(NC=N2)=C2C=NC=N1 CH$IUPAC: InChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9) CH$LINK: CAS 120-73-0 CH$LINK: INCHIKEY KDCGOANMDULRCW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013215.txt b/BAFG/MSBNK-BAFG-CSL23111013215.txt index eed4bc1e468..03aab13ca40 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013215.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013215.txt @@ -15,6 +15,7 @@ CH$SMILES: C1(NC=N2)=C2C=NC=N1 CH$IUPAC: InChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9) CH$LINK: CAS 120-73-0 CH$LINK: INCHIKEY KDCGOANMDULRCW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013216.txt b/BAFG/MSBNK-BAFG-CSL23111013216.txt index d3843febbe8..8517262c1d7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013216.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013216.txt @@ -15,6 +15,7 @@ CH$SMILES: C1(NC=N2)=C2C=NC=N1 CH$IUPAC: InChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9) CH$LINK: CAS 120-73-0 CH$LINK: INCHIKEY KDCGOANMDULRCW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013217.txt b/BAFG/MSBNK-BAFG-CSL23111013217.txt index 4759ccee42d..e369bcbb703 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013217.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013217.txt @@ -15,6 +15,7 @@ CH$SMILES: C1(NC=N2)=C2C=NC=N1 CH$IUPAC: InChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9) CH$LINK: CAS 120-73-0 CH$LINK: INCHIKEY KDCGOANMDULRCW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013218.txt b/BAFG/MSBNK-BAFG-CSL23111013218.txt index a19a15eb4f7..7acd2d97714 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013218.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013218.txt @@ -15,6 +15,7 @@ CH$SMILES: C1(NC=N2)=C2C=NC=N1 CH$IUPAC: InChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9) CH$LINK: CAS 120-73-0 CH$LINK: INCHIKEY KDCGOANMDULRCW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013219.txt b/BAFG/MSBNK-BAFG-CSL23111013219.txt index d4f425b6c98..96872628c66 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013219.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013219.txt @@ -15,6 +15,7 @@ CH$SMILES: C1(NC=N2)=C2C=NC=N1 CH$IUPAC: InChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9) CH$LINK: CAS 120-73-0 CH$LINK: INCHIKEY KDCGOANMDULRCW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013220.txt b/BAFG/MSBNK-BAFG-CSL23111013220.txt index ff330e872ff..b694dbb44b3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013220.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013220.txt @@ -15,6 +15,7 @@ CH$SMILES: O=P(O)(O)OCC(O1)C(C(O)C1N(C=N2)C3=C2C(NC=N3)=O)O CH$IUPAC: InChI=1S/C10H13N4O8P/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20) CH$LINK: CAS 131-99-7 CH$LINK: INCHIKEY GRSZFWQUAKGDAV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001544; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleotides; Purine ribonucleotides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013221.txt b/BAFG/MSBNK-BAFG-CSL23111013221.txt index a17aa66319d..2dc53e15332 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013221.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013221.txt @@ -15,6 +15,7 @@ CH$SMILES: O=P(O)(O)OCC(O1)C(C(O)C1N(C=N2)C3=C2C(NC=N3)=O)O CH$IUPAC: InChI=1S/C10H13N4O8P/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20) CH$LINK: CAS 131-99-7 CH$LINK: INCHIKEY GRSZFWQUAKGDAV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001544; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleotides; Purine ribonucleotides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013222.txt b/BAFG/MSBNK-BAFG-CSL23111013222.txt index 0cefa544b33..1d98e2e9296 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013222.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013222.txt @@ -15,6 +15,7 @@ CH$SMILES: O=P(O)(O)OCC(O1)C(C(O)C1N(C=N2)C3=C2C(NC=N3)=O)O CH$IUPAC: InChI=1S/C10H13N4O8P/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20) CH$LINK: CAS 131-99-7 CH$LINK: INCHIKEY GRSZFWQUAKGDAV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001544; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleotides; Purine ribonucleotides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013223.txt b/BAFG/MSBNK-BAFG-CSL23111013223.txt index 64e13d53840..de5072a00f3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013223.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013223.txt @@ -15,6 +15,7 @@ CH$SMILES: O=P(O)(O)OCC(O1)C(C(O)C1N(C=N2)C3=C2C(NC=N3)=O)O CH$IUPAC: InChI=1S/C10H13N4O8P/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20) CH$LINK: CAS 131-99-7 CH$LINK: INCHIKEY GRSZFWQUAKGDAV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001544; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleotides; Purine ribonucleotides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013224.txt b/BAFG/MSBNK-BAFG-CSL23111013224.txt index 089d00da2b8..251f50e8f4d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013224.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013224.txt @@ -15,6 +15,7 @@ CH$SMILES: O=P(O)(O)OCC(O1)C(C(O)C1N(C=N2)C3=C2C(NC=N3)=O)O CH$IUPAC: InChI=1S/C10H13N4O8P/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20) CH$LINK: CAS 131-99-7 CH$LINK: INCHIKEY GRSZFWQUAKGDAV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001544; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleotides; Purine ribonucleotides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013225.txt b/BAFG/MSBNK-BAFG-CSL23111013225.txt index df214c62b54..c6c63bbffd1 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013225.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013225.txt @@ -15,6 +15,7 @@ CH$SMILES: O=P(O)(O)OCC(O1)C(C(O)C1N(C=N2)C3=C2C(NC=N3)=O)O CH$IUPAC: InChI=1S/C10H13N4O8P/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20) CH$LINK: CAS 131-99-7 CH$LINK: INCHIKEY GRSZFWQUAKGDAV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001544; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleotides; Purine ribonucleotides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013226.txt b/BAFG/MSBNK-BAFG-CSL23111013226.txt index 3272eaf5c20..9c0ce87328c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013226.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013226.txt @@ -15,6 +15,7 @@ CH$SMILES: O=P(O)(O)OCC(O1)C(C(O)C1N(C=N2)C3=C2C(NC=N3)=O)O CH$IUPAC: InChI=1S/C10H13N4O8P/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20) CH$LINK: CAS 131-99-7 CH$LINK: INCHIKEY GRSZFWQUAKGDAV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001544; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleotides; Purine ribonucleotides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013227.txt b/BAFG/MSBNK-BAFG-CSL23111013227.txt index b9f31a74b7e..29b89134745 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013227.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013227.txt @@ -15,6 +15,7 @@ CH$SMILES: O=P(O)(O)OCC(O1)C(C(O)C1N(C=N2)C3=C2C(NC=N3)=O)O CH$IUPAC: InChI=1S/C10H13N4O8P/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20) CH$LINK: CAS 131-99-7 CH$LINK: INCHIKEY GRSZFWQUAKGDAV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001544; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleotides; Purine ribonucleotides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013228.txt b/BAFG/MSBNK-BAFG-CSL23111013228.txt index 3cca040021a..2623a8e476e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013228.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013228.txt @@ -15,6 +15,7 @@ CH$SMILES: O=P(O)(O)OCC(O1)C(C(O)C1N(C=N2)C3=C2C(NC=N3)=O)O CH$IUPAC: InChI=1S/C10H13N4O8P/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20) CH$LINK: CAS 131-99-7 CH$LINK: INCHIKEY GRSZFWQUAKGDAV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001544; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleotides; Purine ribonucleotides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013229.txt b/BAFG/MSBNK-BAFG-CSL23111013229.txt index ba65994a03e..6cd0c737777 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013229.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013229.txt @@ -15,6 +15,7 @@ CH$SMILES: O=P(O)(O)OCC(O1)C(C(O)C1N(C=N2)C3=C2C(NC=N3)=O)O CH$IUPAC: InChI=1S/C10H13N4O8P/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20) CH$LINK: CAS 131-99-7 CH$LINK: INCHIKEY GRSZFWQUAKGDAV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001544; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleotides; Purine ribonucleotides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013230.txt b/BAFG/MSBNK-BAFG-CSL23111013230.txt index 79677614acc..06f750f70ac 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013230.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013230.txt @@ -15,6 +15,7 @@ CH$SMILES: O=P(O)(O)OCC(O1)C(C(O)C1N(C=N2)C3=C2C(NC=N3)=O)O CH$IUPAC: InChI=1S/C10H13N4O8P/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20) CH$LINK: CAS 131-99-7 CH$LINK: INCHIKEY GRSZFWQUAKGDAV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001544; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleotides; Purine ribonucleotides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013231.txt b/BAFG/MSBNK-BAFG-CSL23111013231.txt index 1da24e9bcba..0b17fe464b9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013231.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013231.txt @@ -15,6 +15,7 @@ CH$SMILES: O=P(O)(O)OCC(O1)C(C(O)C1N(C=N2)C3=C2C(NC=N3)=O)O CH$IUPAC: InChI=1S/C10H13N4O8P/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20) CH$LINK: CAS 131-99-7 CH$LINK: INCHIKEY GRSZFWQUAKGDAV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001544; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleotides; Purine ribonucleotides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013232.txt b/BAFG/MSBNK-BAFG-CSL23111013232.txt index a6eeff91dac..114a0ca3508 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013232.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013232.txt @@ -15,6 +15,7 @@ CH$SMILES: O=P(O)(O)OCC(O1)C(C(O)C1N(C=N2)C3=C2C(NC=N3)=O)O CH$IUPAC: InChI=1S/C10H13N4O8P/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20) CH$LINK: CAS 131-99-7 CH$LINK: INCHIKEY GRSZFWQUAKGDAV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001544; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleotides; Purine ribonucleotides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013233.txt b/BAFG/MSBNK-BAFG-CSL23111013233.txt index 3019c9cf1a1..9c6ded12334 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013233.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013233.txt @@ -15,6 +15,7 @@ CH$SMILES: O=P(O)(O)OCC(O1)C(C(O)C1N(C=N2)C3=C2C(NC=N3)=O)O CH$IUPAC: InChI=1S/C10H13N4O8P/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20) CH$LINK: CAS 131-99-7 CH$LINK: INCHIKEY GRSZFWQUAKGDAV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001544; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleotides; Purine ribonucleotides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013234.txt b/BAFG/MSBNK-BAFG-CSL23111013234.txt index 871cfe11e4e..b68ae54ac3b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013234.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013234.txt @@ -15,6 +15,7 @@ CH$SMILES: O=P(O)(O)OCC(O1)C(C(O)C1N(C=N2)C3=C2C(NC=N3)=O)O CH$IUPAC: InChI=1S/C10H13N4O8P/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20) CH$LINK: CAS 131-99-7 CH$LINK: INCHIKEY GRSZFWQUAKGDAV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001544; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleotides; Purine ribonucleotides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013235.txt b/BAFG/MSBNK-BAFG-CSL23111013235.txt index 0afc738dfdc..6d1a1ffdb55 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013235.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013235.txt @@ -15,6 +15,7 @@ CH$SMILES: O=P(O)(O)OCC(O1)C(C(O)C1N(C=N2)C3=C2C(NC=N3)=O)O CH$IUPAC: InChI=1S/C10H13N4O8P/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20) CH$LINK: CAS 131-99-7 CH$LINK: INCHIKEY GRSZFWQUAKGDAV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001544; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleotides; Purine ribonucleotides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013236.txt b/BAFG/MSBNK-BAFG-CSL23111013236.txt index 7d3fdb75417..06fd29cfa75 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013236.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013236.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=C(C=C1NC(=O)N)Cl)Cl CH$IUPAC: InChI=1S/C7H6Cl2N2O/c8-5-2-1-4(3-6(5)9)11-7(10)12/h1-3H,(H3,10,11,12) CH$LINK: CAS 2327-02-8 CH$LINK: INCHIKEY CYESCLHCWJKRKM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013237.txt b/BAFG/MSBNK-BAFG-CSL23111013237.txt index 6ba16a1eabf..d4ed8a8e05f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013237.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013237.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=C(C=C1NC(=O)N)Cl)Cl CH$IUPAC: InChI=1S/C7H6Cl2N2O/c8-5-2-1-4(3-6(5)9)11-7(10)12/h1-3H,(H3,10,11,12) CH$LINK: CAS 2327-02-8 CH$LINK: INCHIKEY CYESCLHCWJKRKM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013238.txt b/BAFG/MSBNK-BAFG-CSL23111013238.txt index 7422d222832..28ce7cc5363 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013238.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013238.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=C(C=C1NC(=O)N)Cl)Cl CH$IUPAC: InChI=1S/C7H6Cl2N2O/c8-5-2-1-4(3-6(5)9)11-7(10)12/h1-3H,(H3,10,11,12) CH$LINK: CAS 2327-02-8 CH$LINK: INCHIKEY CYESCLHCWJKRKM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013239.txt b/BAFG/MSBNK-BAFG-CSL23111013239.txt index 39423c0dbad..805f59a0b3c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013239.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013239.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=C(C=C1NC(=O)N)Cl)Cl CH$IUPAC: InChI=1S/C7H6Cl2N2O/c8-5-2-1-4(3-6(5)9)11-7(10)12/h1-3H,(H3,10,11,12) CH$LINK: CAS 2327-02-8 CH$LINK: INCHIKEY CYESCLHCWJKRKM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013240.txt b/BAFG/MSBNK-BAFG-CSL23111013240.txt index dd0d001589d..5489ac0f970 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013240.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013240.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=C(C=C1NC(=O)N)Cl)Cl CH$IUPAC: InChI=1S/C7H6Cl2N2O/c8-5-2-1-4(3-6(5)9)11-7(10)12/h1-3H,(H3,10,11,12) CH$LINK: CAS 2327-02-8 CH$LINK: INCHIKEY CYESCLHCWJKRKM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013241.txt b/BAFG/MSBNK-BAFG-CSL23111013241.txt index 7ed726cec82..d7b711b6e70 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013241.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013241.txt @@ -15,6 +15,7 @@ CH$SMILES: NC1=NC=NC2=C1N=CN2C3C(O)C(O)C(CSC)O3 CH$IUPAC: InChI=1S/C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14) CH$LINK: CAS 2457-80-9 CH$LINK: INCHIKEY WUUGFSXJNOTRMR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004503; Organic compounds; Nucleosides, nucleotides, and analogues; 5'-deoxyribonucleosides; 5'-deoxy-5'-thionucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013242.txt b/BAFG/MSBNK-BAFG-CSL23111013242.txt index 31bb4d10b22..fd73e453787 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013242.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013242.txt @@ -15,6 +15,7 @@ CH$SMILES: NC1=NC=NC2=C1N=CN2C3C(O)C(O)C(CSC)O3 CH$IUPAC: InChI=1S/C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14) CH$LINK: CAS 2457-80-9 CH$LINK: INCHIKEY WUUGFSXJNOTRMR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004503; Organic compounds; Nucleosides, nucleotides, and analogues; 5'-deoxyribonucleosides; 5'-deoxy-5'-thionucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013243.txt b/BAFG/MSBNK-BAFG-CSL23111013243.txt index 98aac81287a..f7ae899f7a3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013243.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013243.txt @@ -15,6 +15,7 @@ CH$SMILES: NC1=NC=NC2=C1N=CN2C3C(O)C(O)C(CSC)O3 CH$IUPAC: InChI=1S/C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14) CH$LINK: CAS 2457-80-9 CH$LINK: INCHIKEY WUUGFSXJNOTRMR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004503; Organic compounds; Nucleosides, nucleotides, and analogues; 5'-deoxyribonucleosides; 5'-deoxy-5'-thionucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013244.txt b/BAFG/MSBNK-BAFG-CSL23111013244.txt index 3d114f5c328..d633f44323e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013244.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013244.txt @@ -15,6 +15,7 @@ CH$SMILES: NC1=NC=NC2=C1N=CN2C3C(O)C(O)C(CSC)O3 CH$IUPAC: InChI=1S/C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14) CH$LINK: CAS 2457-80-9 CH$LINK: INCHIKEY WUUGFSXJNOTRMR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004503; Organic compounds; Nucleosides, nucleotides, and analogues; 5'-deoxyribonucleosides; 5'-deoxy-5'-thionucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013245.txt b/BAFG/MSBNK-BAFG-CSL23111013245.txt index d10a3bd19e9..e9a3a362816 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013245.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013245.txt @@ -15,6 +15,7 @@ CH$SMILES: NC1=NC=NC2=C1N=CN2C3C(O)C(O)C(CSC)O3 CH$IUPAC: InChI=1S/C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14) CH$LINK: CAS 2457-80-9 CH$LINK: INCHIKEY WUUGFSXJNOTRMR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004503; Organic compounds; Nucleosides, nucleotides, and analogues; 5'-deoxyribonucleosides; 5'-deoxy-5'-thionucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013246.txt b/BAFG/MSBNK-BAFG-CSL23111013246.txt index 7fa463c1bf0..188c117e2c8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013246.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013246.txt @@ -15,6 +15,7 @@ CH$SMILES: NC1=NC=NC2=C1N=CN2C3C(O)C(O)C(CSC)O3 CH$IUPAC: InChI=1S/C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14) CH$LINK: CAS 2457-80-9 CH$LINK: INCHIKEY WUUGFSXJNOTRMR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004503; Organic compounds; Nucleosides, nucleotides, and analogues; 5'-deoxyribonucleosides; 5'-deoxy-5'-thionucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013247.txt b/BAFG/MSBNK-BAFG-CSL23111013247.txt index 824cc814107..a0ec26d8dc0 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013247.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013247.txt @@ -15,6 +15,7 @@ CH$SMILES: NC1=NC=NC2=C1N=CN2C3C(O)C(O)C(CSC)O3 CH$IUPAC: InChI=1S/C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14) CH$LINK: CAS 2457-80-9 CH$LINK: INCHIKEY WUUGFSXJNOTRMR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004503; Organic compounds; Nucleosides, nucleotides, and analogues; 5'-deoxyribonucleosides; 5'-deoxy-5'-thionucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013248.txt b/BAFG/MSBNK-BAFG-CSL23111013248.txt index d2177ac8ea8..fafde4a024d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013248.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013248.txt @@ -15,6 +15,7 @@ CH$SMILES: NC1=NC=NC2=C1N=CN2C3C(O)C(O)C(CSC)O3 CH$IUPAC: InChI=1S/C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14) CH$LINK: CAS 2457-80-9 CH$LINK: INCHIKEY WUUGFSXJNOTRMR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004503; Organic compounds; Nucleosides, nucleotides, and analogues; 5'-deoxyribonucleosides; 5'-deoxy-5'-thionucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013249.txt b/BAFG/MSBNK-BAFG-CSL23111013249.txt index 3dcc5b4c79a..ec77c4d2764 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013249.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013249.txt @@ -15,6 +15,7 @@ CH$SMILES: NC1=NC=NC2=C1N=CN2C3C(O)C(O)C(CSC)O3 CH$IUPAC: InChI=1S/C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14) CH$LINK: CAS 2457-80-9 CH$LINK: INCHIKEY WUUGFSXJNOTRMR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004503; Organic compounds; Nucleosides, nucleotides, and analogues; 5'-deoxyribonucleosides; 5'-deoxy-5'-thionucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013250.txt b/BAFG/MSBNK-BAFG-CSL23111013250.txt index 4f732fe6778..2a26c75941d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013250.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013250.txt @@ -14,6 +14,7 @@ CH$SMILES: OC1=C(C)N=CC(CO)=C1CO CH$IUPAC: InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3 CH$LINK: CAS 65-23-6 CH$LINK: INCHIKEY LXNHXLLTXMVWPM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001948; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridoxines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013251.txt b/BAFG/MSBNK-BAFG-CSL23111013251.txt index db652ec4947..ca8dfa4d9e2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013251.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013251.txt @@ -14,6 +14,7 @@ CH$SMILES: OC1=C(C)N=CC(CO)=C1CO CH$IUPAC: InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3 CH$LINK: CAS 65-23-6 CH$LINK: INCHIKEY LXNHXLLTXMVWPM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001948; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridoxines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013252.txt b/BAFG/MSBNK-BAFG-CSL23111013252.txt index e6a284d9e03..e04d262631d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013252.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013252.txt @@ -14,6 +14,7 @@ CH$SMILES: OC1=C(C)N=CC(CO)=C1CO CH$IUPAC: InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3 CH$LINK: CAS 65-23-6 CH$LINK: INCHIKEY LXNHXLLTXMVWPM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001948; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridoxines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013253.txt b/BAFG/MSBNK-BAFG-CSL23111013253.txt index a05e7269369..664cb5a9669 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013253.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013253.txt @@ -14,6 +14,7 @@ CH$SMILES: OC1=C(C)N=CC(CO)=C1CO CH$IUPAC: InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3 CH$LINK: CAS 65-23-6 CH$LINK: INCHIKEY LXNHXLLTXMVWPM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001948; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridoxines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013254.txt b/BAFG/MSBNK-BAFG-CSL23111013254.txt index 5d4923ba316..2b646ca010d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013254.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013254.txt @@ -14,6 +14,7 @@ CH$SMILES: OC1=C(C)N=CC(CO)=C1CO CH$IUPAC: InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3 CH$LINK: CAS 65-23-6 CH$LINK: INCHIKEY LXNHXLLTXMVWPM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001948; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridoxines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013255.txt b/BAFG/MSBNK-BAFG-CSL23111013255.txt index 9e043a5fc78..72274d3086b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013255.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013255.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)P(=O)(C2=CC=CC=C2)O CH$IUPAC: InChI=1S/C12H11O2P/c13-15(14,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H,13,14) CH$LINK: CAS 1707-03-5 CH$LINK: INCHIKEY BEQVQKJCLJBTKZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013256.txt b/BAFG/MSBNK-BAFG-CSL23111013256.txt index 818294599d7..dfd63607ead 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013256.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013256.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)P(=O)(C2=CC=CC=C2)O CH$IUPAC: InChI=1S/C12H11O2P/c13-15(14,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H,13,14) CH$LINK: CAS 1707-03-5 CH$LINK: INCHIKEY BEQVQKJCLJBTKZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013257.txt b/BAFG/MSBNK-BAFG-CSL23111013257.txt index 20fb3068f21..2e2663f9c5d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013257.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013257.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)P(=O)(C2=CC=CC=C2)O CH$IUPAC: InChI=1S/C12H11O2P/c13-15(14,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H,13,14) CH$LINK: CAS 1707-03-5 CH$LINK: INCHIKEY BEQVQKJCLJBTKZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013258.txt b/BAFG/MSBNK-BAFG-CSL23111013258.txt index 1df90694a2c..550a2e573bd 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013258.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013258.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)P(=O)(C2=CC=CC=C2)O CH$IUPAC: InChI=1S/C12H11O2P/c13-15(14,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H,13,14) CH$LINK: CAS 1707-03-5 CH$LINK: INCHIKEY BEQVQKJCLJBTKZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013259.txt b/BAFG/MSBNK-BAFG-CSL23111013259.txt index 2de37a3fd76..0c7a68a650a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013259.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013259.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)P(=O)(C2=CC=CC=C2)O CH$IUPAC: InChI=1S/C12H11O2P/c13-15(14,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H,13,14) CH$LINK: CAS 1707-03-5 CH$LINK: INCHIKEY BEQVQKJCLJBTKZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013260.txt b/BAFG/MSBNK-BAFG-CSL23111013260.txt index 03bfabea60b..3cf0439d116 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013260.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013260.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)P(=O)(C2=CC=CC=C2)O CH$IUPAC: InChI=1S/C12H11O2P/c13-15(14,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H,13,14) CH$LINK: CAS 1707-03-5 CH$LINK: INCHIKEY BEQVQKJCLJBTKZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013261.txt b/BAFG/MSBNK-BAFG-CSL23111013261.txt index 474401320f6..5ce7ba735a4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013261.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013261.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)P(=O)(C2=CC=CC=C2)O CH$IUPAC: InChI=1S/C12H11O2P/c13-15(14,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H,13,14) CH$LINK: CAS 1707-03-5 CH$LINK: INCHIKEY BEQVQKJCLJBTKZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013262.txt b/BAFG/MSBNK-BAFG-CSL23111013262.txt index 60d5c2f0f07..2a85df96d61 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013262.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013262.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)P(=O)(C2=CC=CC=C2)O CH$IUPAC: InChI=1S/C12H11O2P/c13-15(14,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H,13,14) CH$LINK: CAS 1707-03-5 CH$LINK: INCHIKEY BEQVQKJCLJBTKZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013263.txt b/BAFG/MSBNK-BAFG-CSL23111013263.txt index 77a76fd3583..26705856d4e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013263.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013263.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)P(=O)(C2=CC=CC=C2)O CH$IUPAC: InChI=1S/C12H11O2P/c13-15(14,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H,13,14) CH$LINK: CAS 1707-03-5 CH$LINK: INCHIKEY BEQVQKJCLJBTKZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013264.txt b/BAFG/MSBNK-BAFG-CSL23111013264.txt index cf43bc0b117..f86ad41fad9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013264.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013264.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)P(=O)(C2=CC=CC=C2)O CH$IUPAC: InChI=1S/C12H11O2P/c13-15(14,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H,13,14) CH$LINK: CAS 1707-03-5 CH$LINK: INCHIKEY BEQVQKJCLJBTKZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013265.txt b/BAFG/MSBNK-BAFG-CSL23111013265.txt index 8cfeb6f4941..941d13d00ad 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013265.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013265.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)P(=O)(C2=CC=CC=C2)O CH$IUPAC: InChI=1S/C12H11O2P/c13-15(14,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H,13,14) CH$LINK: CAS 1707-03-5 CH$LINK: INCHIKEY BEQVQKJCLJBTKZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013266.txt b/BAFG/MSBNK-BAFG-CSL23111013266.txt index 8878981c904..78a299b71bd 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013266.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013266.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)P(=O)(C2=CC=CC=C2)O CH$IUPAC: InChI=1S/C12H11O2P/c13-15(14,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H,13,14) CH$LINK: CAS 1707-03-5 CH$LINK: INCHIKEY BEQVQKJCLJBTKZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013267.txt b/BAFG/MSBNK-BAFG-CSL23111013267.txt index 0ef4c30be5a..fa4b59640bb 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013267.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013267.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)P(=O)(C2=CC=CC=C2)O CH$IUPAC: InChI=1S/C12H11O2P/c13-15(14,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H,13,14) CH$LINK: CAS 1707-03-5 CH$LINK: INCHIKEY BEQVQKJCLJBTKZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013268.txt b/BAFG/MSBNK-BAFG-CSL23111013268.txt index 65b42665705..a8ec1353000 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013268.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013268.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)P(=O)(C2=CC=CC=C2)O CH$IUPAC: InChI=1S/C12H11O2P/c13-15(14,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H,13,14) CH$LINK: CAS 1707-03-5 CH$LINK: INCHIKEY BEQVQKJCLJBTKZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013269.txt b/BAFG/MSBNK-BAFG-CSL23111013269.txt index ed73b1c0467..ca43b435bc1 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013269.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013269.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)P(=O)(C2=CC=CC=C2)O CH$IUPAC: InChI=1S/C12H11O2P/c13-15(14,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H,13,14) CH$LINK: CAS 1707-03-5 CH$LINK: INCHIKEY BEQVQKJCLJBTKZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013270.txt b/BAFG/MSBNK-BAFG-CSL23111013270.txt index 3fe1af40e41..0fa142f09c3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013270.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013270.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)P(=O)(C2=CC=CC=C2)O CH$IUPAC: InChI=1S/C12H11O2P/c13-15(14,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H,13,14) CH$LINK: CAS 1707-03-5 CH$LINK: INCHIKEY BEQVQKJCLJBTKZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013271.txt b/BAFG/MSBNK-BAFG-CSL23111013271.txt index d13e34c62ed..2b0db8bebd4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013271.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013271.txt @@ -14,6 +14,7 @@ CH$SMILES: OC1C(COP(O)(O)=O)OC(N2C3=C(C(N)=NC=N3)N=C2)C1 CH$IUPAC: InChI=1S/C10H14N5O6P/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(21-7)2-20-22(17,18)19/h3-7,16H,1-2H2,(H2,11,12,13)(H2,17,18,19) CH$LINK: CAS 653-63-4 CH$LINK: INCHIKEY KHWCHTKSEGGWEX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002134; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleotides; Purine deoxyribonucleotides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013272.txt b/BAFG/MSBNK-BAFG-CSL23111013272.txt index 762133ee3ef..ce377846bd8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013272.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013272.txt @@ -14,6 +14,7 @@ CH$SMILES: OC1C(COP(O)(O)=O)OC(N2C3=C(C(N)=NC=N3)N=C2)C1 CH$IUPAC: InChI=1S/C10H14N5O6P/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(21-7)2-20-22(17,18)19/h3-7,16H,1-2H2,(H2,11,12,13)(H2,17,18,19) CH$LINK: CAS 653-63-4 CH$LINK: INCHIKEY KHWCHTKSEGGWEX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002134; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleotides; Purine deoxyribonucleotides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013273.txt b/BAFG/MSBNK-BAFG-CSL23111013273.txt index dbce70f0496..9a77616628f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013273.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013273.txt @@ -14,6 +14,7 @@ CH$SMILES: OC1C(COP(O)(O)=O)OC(N2C3=C(C(N)=NC=N3)N=C2)C1 CH$IUPAC: InChI=1S/C10H14N5O6P/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(21-7)2-20-22(17,18)19/h3-7,16H,1-2H2,(H2,11,12,13)(H2,17,18,19) CH$LINK: CAS 653-63-4 CH$LINK: INCHIKEY KHWCHTKSEGGWEX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002134; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleotides; Purine deoxyribonucleotides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013274.txt b/BAFG/MSBNK-BAFG-CSL23111013274.txt index fc8e1612cdd..597f7b9de11 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013274.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013274.txt @@ -14,6 +14,7 @@ CH$SMILES: OC1C(COP(O)(O)=O)OC(N2C3=C(C(N)=NC=N3)N=C2)C1 CH$IUPAC: InChI=1S/C10H14N5O6P/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(21-7)2-20-22(17,18)19/h3-7,16H,1-2H2,(H2,11,12,13)(H2,17,18,19) CH$LINK: CAS 653-63-4 CH$LINK: INCHIKEY KHWCHTKSEGGWEX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002134; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleotides; Purine deoxyribonucleotides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013275.txt b/BAFG/MSBNK-BAFG-CSL23111013275.txt index 765c6e3c788..b12517c4a0c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013275.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013275.txt @@ -14,6 +14,7 @@ CH$SMILES: OC1C(COP(O)(O)=O)OC(N2C3=C(C(N)=NC=N3)N=C2)C1 CH$IUPAC: InChI=1S/C10H14N5O6P/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(21-7)2-20-22(17,18)19/h3-7,16H,1-2H2,(H2,11,12,13)(H2,17,18,19) CH$LINK: CAS 653-63-4 CH$LINK: INCHIKEY KHWCHTKSEGGWEX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002134; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleotides; Purine deoxyribonucleotides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013276.txt b/BAFG/MSBNK-BAFG-CSL23111013276.txt index c6b289324de..2b58d0fd107 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013276.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013276.txt @@ -14,6 +14,7 @@ CH$SMILES: OC1C(COP(O)(O)=O)OC(N2C3=C(C(N)=NC=N3)N=C2)C1 CH$IUPAC: InChI=1S/C10H14N5O6P/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(21-7)2-20-22(17,18)19/h3-7,16H,1-2H2,(H2,11,12,13)(H2,17,18,19) CH$LINK: CAS 653-63-4 CH$LINK: INCHIKEY KHWCHTKSEGGWEX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002134; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleotides; Purine deoxyribonucleotides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013277.txt b/BAFG/MSBNK-BAFG-CSL23111013277.txt index 117f636987c..dd9b1a81428 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013277.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013277.txt @@ -14,6 +14,7 @@ CH$SMILES: OC1C(COP(O)(O)=O)OC(N2C3=C(C(N)=NC=N3)N=C2)C1 CH$IUPAC: InChI=1S/C10H14N5O6P/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(21-7)2-20-22(17,18)19/h3-7,16H,1-2H2,(H2,11,12,13)(H2,17,18,19) CH$LINK: CAS 653-63-4 CH$LINK: INCHIKEY KHWCHTKSEGGWEX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002134; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleotides; Purine deoxyribonucleotides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013278.txt b/BAFG/MSBNK-BAFG-CSL23111013278.txt index de7eaa3e3ff..c133a4cf8c3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013278.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013278.txt @@ -14,6 +14,7 @@ CH$SMILES: OC1C(COP(O)(O)=O)OC(N2C3=C(C(N)=NC=N3)N=C2)C1 CH$IUPAC: InChI=1S/C10H14N5O6P/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(21-7)2-20-22(17,18)19/h3-7,16H,1-2H2,(H2,11,12,13)(H2,17,18,19) CH$LINK: CAS 653-63-4 CH$LINK: INCHIKEY KHWCHTKSEGGWEX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002134; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleotides; Purine deoxyribonucleotides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013279.txt b/BAFG/MSBNK-BAFG-CSL23111013279.txt index 02d89866cb6..056c6ad12a4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013279.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013279.txt @@ -14,6 +14,7 @@ CH$SMILES: OC1C(COP(O)(O)=O)OC(N2C3=C(C(N)=NC=N3)N=C2)C1 CH$IUPAC: InChI=1S/C10H14N5O6P/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(21-7)2-20-22(17,18)19/h3-7,16H,1-2H2,(H2,11,12,13)(H2,17,18,19) CH$LINK: CAS 653-63-4 CH$LINK: INCHIKEY KHWCHTKSEGGWEX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002134; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleotides; Purine deoxyribonucleotides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013280.txt b/BAFG/MSBNK-BAFG-CSL23111013280.txt index b5bce714493..514f6f0f0f3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013280.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013280.txt @@ -14,6 +14,7 @@ CH$SMILES: OC1C(COP(O)(O)=O)OC(N2C3=C(C(N)=NC=N3)N=C2)C1 CH$IUPAC: InChI=1S/C10H14N5O6P/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(21-7)2-20-22(17,18)19/h3-7,16H,1-2H2,(H2,11,12,13)(H2,17,18,19) CH$LINK: CAS 653-63-4 CH$LINK: INCHIKEY KHWCHTKSEGGWEX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002134; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleotides; Purine deoxyribonucleotides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013281.txt b/BAFG/MSBNK-BAFG-CSL23111013281.txt index 3c31ad6ebe0..49902d0df7c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013281.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013281.txt @@ -14,6 +14,7 @@ CH$SMILES: OC1C(COP(O)(O)=O)OC(N2C3=C(C(N)=NC=N3)N=C2)C1 CH$IUPAC: InChI=1S/C10H14N5O6P/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(21-7)2-20-22(17,18)19/h3-7,16H,1-2H2,(H2,11,12,13)(H2,17,18,19) CH$LINK: CAS 653-63-4 CH$LINK: INCHIKEY KHWCHTKSEGGWEX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002134; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleotides; Purine deoxyribonucleotides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013282.txt b/BAFG/MSBNK-BAFG-CSL23111013282.txt index 76ccc11016a..307462da0e3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013282.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013282.txt @@ -14,6 +14,7 @@ CH$SMILES: OC1C(COP(O)(O)=O)OC(N2C3=C(C(N)=NC=N3)N=C2)C1 CH$IUPAC: InChI=1S/C10H14N5O6P/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(21-7)2-20-22(17,18)19/h3-7,16H,1-2H2,(H2,11,12,13)(H2,17,18,19) CH$LINK: CAS 653-63-4 CH$LINK: INCHIKEY KHWCHTKSEGGWEX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002134; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleotides; Purine deoxyribonucleotides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013283.txt b/BAFG/MSBNK-BAFG-CSL23111013283.txt index f8e448e0f1c..8604818be04 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013283.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013283.txt @@ -14,6 +14,7 @@ CH$SMILES: OC1C(COP(O)(O)=O)OC(N2C3=C(C(N)=NC=N3)N=C2)C1 CH$IUPAC: InChI=1S/C10H14N5O6P/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(21-7)2-20-22(17,18)19/h3-7,16H,1-2H2,(H2,11,12,13)(H2,17,18,19) CH$LINK: CAS 653-63-4 CH$LINK: INCHIKEY KHWCHTKSEGGWEX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002134; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleotides; Purine deoxyribonucleotides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013284.txt b/BAFG/MSBNK-BAFG-CSL23111013284.txt index 40a3d2d2e4f..82338290b09 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013284.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013284.txt @@ -14,6 +14,7 @@ CH$SMILES: OC1C(COP(O)(O)=O)OC(N2C3=C(C(N)=NC=N3)N=C2)C1 CH$IUPAC: InChI=1S/C10H14N5O6P/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(21-7)2-20-22(17,18)19/h3-7,16H,1-2H2,(H2,11,12,13)(H2,17,18,19) CH$LINK: CAS 653-63-4 CH$LINK: INCHIKEY KHWCHTKSEGGWEX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002134; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleotides; Purine deoxyribonucleotides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013285.txt b/BAFG/MSBNK-BAFG-CSL23111013285.txt index 9bf8effe30e..47c4dd30d52 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013285.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013285.txt @@ -14,6 +14,7 @@ CH$SMILES: OC1C(COP(O)(O)=O)OC(N2C3=C(C(N)=NC=N3)N=C2)C1 CH$IUPAC: InChI=1S/C10H14N5O6P/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(21-7)2-20-22(17,18)19/h3-7,16H,1-2H2,(H2,11,12,13)(H2,17,18,19) CH$LINK: CAS 653-63-4 CH$LINK: INCHIKEY KHWCHTKSEGGWEX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002134; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleotides; Purine deoxyribonucleotides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013286.txt b/BAFG/MSBNK-BAFG-CSL23111013286.txt index 145401a5973..5a8f61b8bda 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013286.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013286.txt @@ -14,6 +14,7 @@ CH$SMILES: OC1C(COP(O)(O)=O)OC(N2C3=C(C(N)=NC=N3)N=C2)C1 CH$IUPAC: InChI=1S/C10H14N5O6P/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(21-7)2-20-22(17,18)19/h3-7,16H,1-2H2,(H2,11,12,13)(H2,17,18,19) CH$LINK: CAS 653-63-4 CH$LINK: INCHIKEY KHWCHTKSEGGWEX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002134; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleotides; Purine deoxyribonucleotides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013287.txt b/BAFG/MSBNK-BAFG-CSL23111013287.txt index 082b40687bb..48d6ba8b8f8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013287.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013287.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC=C(C=C1)C(=O)C2=CC(=C(C(=C2)O)O)[N+](=O)[O-] CH$IUPAC: InChI=1S/C14H11NO5/c1-8-2-4-9(5-3-8)13(17)10-6-11(15(19)20)14(18)12(16)7-10/h2-7,16,18H,1H3 CH$LINK: CAS 134308-13-7 CH$LINK: INCHIKEY MIQPIUSUKVNLNT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013288.txt b/BAFG/MSBNK-BAFG-CSL23111013288.txt index 59deaa80864..c6ff96882fc 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013288.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013288.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC=C(C=C1)C(=O)C2=CC(=C(C(=C2)O)O)[N+](=O)[O-] CH$IUPAC: InChI=1S/C14H11NO5/c1-8-2-4-9(5-3-8)13(17)10-6-11(15(19)20)14(18)12(16)7-10/h2-7,16,18H,1H3 CH$LINK: CAS 134308-13-7 CH$LINK: INCHIKEY MIQPIUSUKVNLNT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013289.txt b/BAFG/MSBNK-BAFG-CSL23111013289.txt index df1e9c2aa29..dd6676c3856 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013289.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013289.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC=C(C=C1)C(=O)C2=CC(=C(C(=C2)O)O)[N+](=O)[O-] CH$IUPAC: InChI=1S/C14H11NO5/c1-8-2-4-9(5-3-8)13(17)10-6-11(15(19)20)14(18)12(16)7-10/h2-7,16,18H,1H3 CH$LINK: CAS 134308-13-7 CH$LINK: INCHIKEY MIQPIUSUKVNLNT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013290.txt b/BAFG/MSBNK-BAFG-CSL23111013290.txt index 2e779aa4a79..4da88e2b67b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013290.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013290.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC=C(C=C1)C(=O)C2=CC(=C(C(=C2)O)O)[N+](=O)[O-] CH$IUPAC: InChI=1S/C14H11NO5/c1-8-2-4-9(5-3-8)13(17)10-6-11(15(19)20)14(18)12(16)7-10/h2-7,16,18H,1H3 CH$LINK: CAS 134308-13-7 CH$LINK: INCHIKEY MIQPIUSUKVNLNT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013291.txt b/BAFG/MSBNK-BAFG-CSL23111013291.txt index 5444c2f6e8c..57be17de4d2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013291.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013291.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC=C(C=C1)C(=O)C2=CC(=C(C(=C2)O)O)[N+](=O)[O-] CH$IUPAC: InChI=1S/C14H11NO5/c1-8-2-4-9(5-3-8)13(17)10-6-11(15(19)20)14(18)12(16)7-10/h2-7,16,18H,1H3 CH$LINK: CAS 134308-13-7 CH$LINK: INCHIKEY MIQPIUSUKVNLNT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013292.txt b/BAFG/MSBNK-BAFG-CSL23111013292.txt index 7fac362d077..d4a252adb81 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013292.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013292.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC=C(C=C1)C(=O)C2=CC(=C(C(=C2)O)O)[N+](=O)[O-] CH$IUPAC: InChI=1S/C14H11NO5/c1-8-2-4-9(5-3-8)13(17)10-6-11(15(19)20)14(18)12(16)7-10/h2-7,16,18H,1H3 CH$LINK: CAS 134308-13-7 CH$LINK: INCHIKEY MIQPIUSUKVNLNT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013293.txt b/BAFG/MSBNK-BAFG-CSL23111013293.txt index ae2afe0fddc..1d449f6fb63 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013293.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013293.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC=C(C=C1)C(=O)C2=CC(=C(C(=C2)O)O)[N+](=O)[O-] CH$IUPAC: InChI=1S/C14H11NO5/c1-8-2-4-9(5-3-8)13(17)10-6-11(15(19)20)14(18)12(16)7-10/h2-7,16,18H,1H3 CH$LINK: CAS 134308-13-7 CH$LINK: INCHIKEY MIQPIUSUKVNLNT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013294.txt b/BAFG/MSBNK-BAFG-CSL23111013294.txt index a34ada221a3..a3f3eefbbd8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013294.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013294.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC=C(C=C1)C(=O)C2=CC(=C(C(=C2)O)O)[N+](=O)[O-] CH$IUPAC: InChI=1S/C14H11NO5/c1-8-2-4-9(5-3-8)13(17)10-6-11(15(19)20)14(18)12(16)7-10/h2-7,16,18H,1H3 CH$LINK: CAS 134308-13-7 CH$LINK: INCHIKEY MIQPIUSUKVNLNT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013295.txt b/BAFG/MSBNK-BAFG-CSL23111013295.txt index a6fd3d6bf32..037a312af5c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013295.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013295.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC=C(C=C1)C(=O)C2=CC(=C(C(=C2)O)O)[N+](=O)[O-] CH$IUPAC: InChI=1S/C14H11NO5/c1-8-2-4-9(5-3-8)13(17)10-6-11(15(19)20)14(18)12(16)7-10/h2-7,16,18H,1H3 CH$LINK: CAS 134308-13-7 CH$LINK: INCHIKEY MIQPIUSUKVNLNT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013296.txt b/BAFG/MSBNK-BAFG-CSL23111013296.txt index 6ae9c11739b..e682e8220e6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013296.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013296.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC=C(C=C1)C(=O)C2=CC(=C(C(=C2)O)O)[N+](=O)[O-] CH$IUPAC: InChI=1S/C14H11NO5/c1-8-2-4-9(5-3-8)13(17)10-6-11(15(19)20)14(18)12(16)7-10/h2-7,16,18H,1H3 CH$LINK: CAS 134308-13-7 CH$LINK: INCHIKEY MIQPIUSUKVNLNT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013297.txt b/BAFG/MSBNK-BAFG-CSL23111013297.txt index 891202ebfc7..3a65a7cd604 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013297.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013297.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC=C(C=C1)C(=O)C2=CC(=C(C(=C2)O)O)[N+](=O)[O-] CH$IUPAC: InChI=1S/C14H11NO5/c1-8-2-4-9(5-3-8)13(17)10-6-11(15(19)20)14(18)12(16)7-10/h2-7,16,18H,1H3 CH$LINK: CAS 134308-13-7 CH$LINK: INCHIKEY MIQPIUSUKVNLNT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013298.txt b/BAFG/MSBNK-BAFG-CSL23111013298.txt index 8bea3ff592b..8770c13f494 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013298.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013298.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C1C2=C(NC(N2)=O)NC(N1)=O CH$IUPAC: InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) CH$LINK: CAS 69-93-2 CH$LINK: INCHIKEY LEHOTFFKMJEONL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013299.txt b/BAFG/MSBNK-BAFG-CSL23111013299.txt index d78688b59a6..86ce32a49fa 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013299.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013299.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C1C2=C(NC(N2)=O)NC(N1)=O CH$IUPAC: InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) CH$LINK: CAS 69-93-2 CH$LINK: INCHIKEY LEHOTFFKMJEONL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013300.txt b/BAFG/MSBNK-BAFG-CSL23111013300.txt index fcad381c335..4326300e552 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013300.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013300.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C1C2=C(NC(N2)=O)NC(N1)=O CH$IUPAC: InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) CH$LINK: CAS 69-93-2 CH$LINK: INCHIKEY LEHOTFFKMJEONL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013301.txt b/BAFG/MSBNK-BAFG-CSL23111013301.txt index fb40a0b11c9..727846c1b83 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013301.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013301.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C1C2=C(NC(N2)=O)NC(N1)=O CH$IUPAC: InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) CH$LINK: CAS 69-93-2 CH$LINK: INCHIKEY LEHOTFFKMJEONL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013302.txt b/BAFG/MSBNK-BAFG-CSL23111013302.txt index 539ecc28ef3..33e9344f2d5 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013302.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013302.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C1C2=C(NC(N2)=O)NC(N1)=O CH$IUPAC: InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) CH$LINK: CAS 69-93-2 CH$LINK: INCHIKEY LEHOTFFKMJEONL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013303.txt b/BAFG/MSBNK-BAFG-CSL23111013303.txt index 51143de8160..1420f9767ed 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013303.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013303.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C1C2=C(NC(N2)=O)NC(N1)=O CH$IUPAC: InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) CH$LINK: CAS 69-93-2 CH$LINK: INCHIKEY LEHOTFFKMJEONL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013304.txt b/BAFG/MSBNK-BAFG-CSL23111013304.txt index 1586f1cd8df..80223c4147f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013304.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013304.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C1C2=C(NC(N2)=O)NC(N1)=O CH$IUPAC: InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) CH$LINK: CAS 69-93-2 CH$LINK: INCHIKEY LEHOTFFKMJEONL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013305.txt b/BAFG/MSBNK-BAFG-CSL23111013305.txt index 25fea8dfae7..c6122dc315f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013305.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013305.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C1C2=C(NC(N2)=O)NC(N1)=O CH$IUPAC: InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) CH$LINK: CAS 69-93-2 CH$LINK: INCHIKEY LEHOTFFKMJEONL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013306.txt b/BAFG/MSBNK-BAFG-CSL23111013306.txt index 420c557ef46..c919a4650b7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013306.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013306.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C1C2=C(NC(N2)=O)NC(N1)=O CH$IUPAC: InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) CH$LINK: CAS 69-93-2 CH$LINK: INCHIKEY LEHOTFFKMJEONL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013307.txt b/BAFG/MSBNK-BAFG-CSL23111013307.txt index 80469a013e3..7c1cd046cfc 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013307.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013307.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C1C2=C(NC(N2)=O)NC(N1)=O CH$IUPAC: InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) CH$LINK: CAS 69-93-2 CH$LINK: INCHIKEY LEHOTFFKMJEONL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013308.txt b/BAFG/MSBNK-BAFG-CSL23111013308.txt index 22e5c1209e9..8b96d46cbad 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013308.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013308.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C1C2=C(NC(N2)=O)NC(N1)=O CH$IUPAC: InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) CH$LINK: CAS 69-93-2 CH$LINK: INCHIKEY LEHOTFFKMJEONL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013309.txt b/BAFG/MSBNK-BAFG-CSL23111013309.txt index 2fa49b8c4a1..b3c14f12908 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013309.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013309.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C1C2=C(NC(N2)=O)NC(N1)=O CH$IUPAC: InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) CH$LINK: CAS 69-93-2 CH$LINK: INCHIKEY LEHOTFFKMJEONL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013310.txt b/BAFG/MSBNK-BAFG-CSL23111013310.txt index 4819db36c16..1ba3874aa70 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013310.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013310.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C1C2=C(NC(N2)=O)NC(N1)=O CH$IUPAC: InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) CH$LINK: CAS 69-93-2 CH$LINK: INCHIKEY LEHOTFFKMJEONL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013311.txt b/BAFG/MSBNK-BAFG-CSL23111013311.txt index 139e381f45e..18a67987899 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013311.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013311.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C1C2=C(NC(N2)=O)NC(N1)=O CH$IUPAC: InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) CH$LINK: CAS 69-93-2 CH$LINK: INCHIKEY LEHOTFFKMJEONL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013312.txt b/BAFG/MSBNK-BAFG-CSL23111013312.txt index d04e3faf8ae..f292bcc9e83 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013312.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013312.txt @@ -15,6 +15,7 @@ CH$SMILES: OCC1OC(N2C=C(C)C(NC2=O)=O)CC1O CH$IUPAC: InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16) CH$LINK: CAS 50-89-5 CH$LINK: INCHIKEY IQFYYKKMVGJFEH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002180; Organic compounds; Nucleosides, nucleotides, and analogues; Pyrimidine nucleosides; Pyrimidine 2'-deoxyribonucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013313.txt b/BAFG/MSBNK-BAFG-CSL23111013313.txt index e141fdf2e95..3aba66ded55 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013313.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013313.txt @@ -15,6 +15,7 @@ CH$SMILES: OCC1OC(N2C=C(C)C(NC2=O)=O)CC1O CH$IUPAC: InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16) CH$LINK: CAS 50-89-5 CH$LINK: INCHIKEY IQFYYKKMVGJFEH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002180; Organic compounds; Nucleosides, nucleotides, and analogues; Pyrimidine nucleosides; Pyrimidine 2'-deoxyribonucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013314.txt b/BAFG/MSBNK-BAFG-CSL23111013314.txt index 8ca0978aaef..7d38f7f5ec8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013314.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013314.txt @@ -15,6 +15,7 @@ CH$SMILES: OCC1OC(N2C=C(C)C(NC2=O)=O)CC1O CH$IUPAC: InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16) CH$LINK: CAS 50-89-5 CH$LINK: INCHIKEY IQFYYKKMVGJFEH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002180; Organic compounds; Nucleosides, nucleotides, and analogues; Pyrimidine nucleosides; Pyrimidine 2'-deoxyribonucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013315.txt b/BAFG/MSBNK-BAFG-CSL23111013315.txt index 788f233304f..34eff68b9ce 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013315.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013315.txt @@ -15,6 +15,7 @@ CH$SMILES: OCC1OC(N2C=C(C)C(NC2=O)=O)CC1O CH$IUPAC: InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16) CH$LINK: CAS 50-89-5 CH$LINK: INCHIKEY IQFYYKKMVGJFEH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002180; Organic compounds; Nucleosides, nucleotides, and analogues; Pyrimidine nucleosides; Pyrimidine 2'-deoxyribonucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013316.txt b/BAFG/MSBNK-BAFG-CSL23111013316.txt index 39e608b35ab..ecc8c66cc85 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013316.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013316.txt @@ -15,6 +15,7 @@ CH$SMILES: OCC1OC(N2C=C(C)C(NC2=O)=O)CC1O CH$IUPAC: InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16) CH$LINK: CAS 50-89-5 CH$LINK: INCHIKEY IQFYYKKMVGJFEH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002180; Organic compounds; Nucleosides, nucleotides, and analogues; Pyrimidine nucleosides; Pyrimidine 2'-deoxyribonucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013317.txt b/BAFG/MSBNK-BAFG-CSL23111013317.txt index 68174e87319..41929a56d9b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013317.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013317.txt @@ -15,6 +15,7 @@ CH$SMILES: OCC1OC(N2C=C(C)C(NC2=O)=O)CC1O CH$IUPAC: InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16) CH$LINK: CAS 50-89-5 CH$LINK: INCHIKEY IQFYYKKMVGJFEH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002180; Organic compounds; Nucleosides, nucleotides, and analogues; Pyrimidine nucleosides; Pyrimidine 2'-deoxyribonucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013318.txt b/BAFG/MSBNK-BAFG-CSL23111013318.txt index 2b45070566b..dabc3a069d3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013318.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013318.txt @@ -15,6 +15,7 @@ CH$SMILES: OCC1OC(N2C=C(C)C(NC2=O)=O)CC1O CH$IUPAC: InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16) CH$LINK: CAS 50-89-5 CH$LINK: INCHIKEY IQFYYKKMVGJFEH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002180; Organic compounds; Nucleosides, nucleotides, and analogues; Pyrimidine nucleosides; Pyrimidine 2'-deoxyribonucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013319.txt b/BAFG/MSBNK-BAFG-CSL23111013319.txt index a05105bc477..871ff2c910b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013319.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013319.txt @@ -15,6 +15,7 @@ CH$SMILES: OCC1OC(N2C=C(C)C(NC2=O)=O)CC1O CH$IUPAC: InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16) CH$LINK: CAS 50-89-5 CH$LINK: INCHIKEY IQFYYKKMVGJFEH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002180; Organic compounds; Nucleosides, nucleotides, and analogues; Pyrimidine nucleosides; Pyrimidine 2'-deoxyribonucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013320.txt b/BAFG/MSBNK-BAFG-CSL23111013320.txt index cd785457649..7d72e636b80 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013320.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013320.txt @@ -15,6 +15,7 @@ CH$SMILES: OCC1OC(N2C=C(C)C(NC2=O)=O)CC1O CH$IUPAC: InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16) CH$LINK: CAS 50-89-5 CH$LINK: INCHIKEY IQFYYKKMVGJFEH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002180; Organic compounds; Nucleosides, nucleotides, and analogues; Pyrimidine nucleosides; Pyrimidine 2'-deoxyribonucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013321.txt b/BAFG/MSBNK-BAFG-CSL23111013321.txt index 8bad38a7982..a61bf559c64 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013321.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013321.txt @@ -15,6 +15,7 @@ CH$SMILES: OCC1OC(N2C=C(C)C(NC2=O)=O)CC1O CH$IUPAC: InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16) CH$LINK: CAS 50-89-5 CH$LINK: INCHIKEY IQFYYKKMVGJFEH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002180; Organic compounds; Nucleosides, nucleotides, and analogues; Pyrimidine nucleosides; Pyrimidine 2'-deoxyribonucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013322.txt b/BAFG/MSBNK-BAFG-CSL23111013322.txt index c0895a856d6..83a32026b70 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013322.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013322.txt @@ -15,6 +15,7 @@ CH$SMILES: OCC1OC(N2C=C(C)C(NC2=O)=O)CC1O CH$IUPAC: InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16) CH$LINK: CAS 50-89-5 CH$LINK: INCHIKEY IQFYYKKMVGJFEH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002180; Organic compounds; Nucleosides, nucleotides, and analogues; Pyrimidine nucleosides; Pyrimidine 2'-deoxyribonucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013323.txt b/BAFG/MSBNK-BAFG-CSL23111013323.txt index add1c219d51..7979ea9face 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013323.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013323.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CNC(NC1=O)=O CH$IUPAC: InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9) CH$LINK: CAS 65-71-4 CH$LINK: INCHIKEY RWQNBRDOKXIBIV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000075; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrimidines and pyrimidine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013324.txt b/BAFG/MSBNK-BAFG-CSL23111013324.txt index 1bbaf826fac..72042945c65 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013324.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013324.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CNC(NC1=O)=O CH$IUPAC: InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9) CH$LINK: CAS 65-71-4 CH$LINK: INCHIKEY RWQNBRDOKXIBIV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000075; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrimidines and pyrimidine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013325.txt b/BAFG/MSBNK-BAFG-CSL23111013325.txt index 7b92505db4d..467ca8e7e02 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013325.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013325.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CNC(NC1=O)=O CH$IUPAC: InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9) CH$LINK: CAS 65-71-4 CH$LINK: INCHIKEY RWQNBRDOKXIBIV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000075; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrimidines and pyrimidine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013326.txt b/BAFG/MSBNK-BAFG-CSL23111013326.txt index 40798c8bdb2..947be20f45b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013326.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013326.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CNC(NC1=O)=O CH$IUPAC: InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9) CH$LINK: CAS 65-71-4 CH$LINK: INCHIKEY RWQNBRDOKXIBIV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000075; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrimidines and pyrimidine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013327.txt b/BAFG/MSBNK-BAFG-CSL23111013327.txt index 90b32b1edbd..6b289b3c482 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013327.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013327.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CNC(NC1=O)=O CH$IUPAC: InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9) CH$LINK: CAS 65-71-4 CH$LINK: INCHIKEY RWQNBRDOKXIBIV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000075; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrimidines and pyrimidine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013328.txt b/BAFG/MSBNK-BAFG-CSL23111013328.txt index 200578fa25c..ca12438a7e8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013328.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013328.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CNC(NC1=O)=O CH$IUPAC: InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9) CH$LINK: CAS 65-71-4 CH$LINK: INCHIKEY RWQNBRDOKXIBIV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000075; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrimidines and pyrimidine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013329.txt b/BAFG/MSBNK-BAFG-CSL23111013329.txt index d3f856e02a2..f1c52829b57 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013329.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013329.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CNC(NC1=O)=O CH$IUPAC: InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9) CH$LINK: CAS 65-71-4 CH$LINK: INCHIKEY RWQNBRDOKXIBIV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000075; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrimidines and pyrimidine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013330.txt b/BAFG/MSBNK-BAFG-CSL23111013330.txt index 134835df2bb..b22d61d1b0d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013330.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013330.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CNC(NC1=O)=O CH$IUPAC: InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9) CH$LINK: CAS 65-71-4 CH$LINK: INCHIKEY RWQNBRDOKXIBIV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000075; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrimidines and pyrimidine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013331.txt b/BAFG/MSBNK-BAFG-CSL23111013331.txt index 5b1fd610328..76315979a8f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013331.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013331.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CNC(NC1=O)=O CH$IUPAC: InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9) CH$LINK: CAS 65-71-4 CH$LINK: INCHIKEY RWQNBRDOKXIBIV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000075; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrimidines and pyrimidine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013332.txt b/BAFG/MSBNK-BAFG-CSL23111013332.txt index 04b20b49ab1..af2fe28a9fa 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013332.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013332.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CNC(NC1=O)=O CH$IUPAC: InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9) CH$LINK: CAS 65-71-4 CH$LINK: INCHIKEY RWQNBRDOKXIBIV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000075; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrimidines and pyrimidine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013333.txt b/BAFG/MSBNK-BAFG-CSL23111013333.txt index 046985d78e3..e4dcdebdf50 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013333.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013333.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CNC(NC1=O)=O CH$IUPAC: InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9) CH$LINK: CAS 65-71-4 CH$LINK: INCHIKEY RWQNBRDOKXIBIV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000075; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrimidines and pyrimidine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013334.txt b/BAFG/MSBNK-BAFG-CSL23111013334.txt index 80fe6816c60..982f44d65fd 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013334.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013334.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CNC(NC1=O)=O CH$IUPAC: InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9) CH$LINK: CAS 65-71-4 CH$LINK: INCHIKEY RWQNBRDOKXIBIV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000075; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrimidines and pyrimidine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013335.txt b/BAFG/MSBNK-BAFG-CSL23111013335.txt index 1f93cd730cb..30e7a0ba927 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013335.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013335.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CNC(NC1=O)=O CH$IUPAC: InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9) CH$LINK: CAS 65-71-4 CH$LINK: INCHIKEY RWQNBRDOKXIBIV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000075; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrimidines and pyrimidine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013336.txt b/BAFG/MSBNK-BAFG-CSL23111013336.txt index 846ee7d3d00..6046bba9ce9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013336.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013336.txt @@ -15,6 +15,7 @@ CH$SMILES: C1(NC=N2)=C2C=NC=N1 CH$IUPAC: InChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9) CH$LINK: CAS 120-73-0 CH$LINK: INCHIKEY KDCGOANMDULRCW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013337.txt b/BAFG/MSBNK-BAFG-CSL23111013337.txt index 5901a959d88..f6223376002 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013337.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013337.txt @@ -15,6 +15,7 @@ CH$SMILES: C1(NC=N2)=C2C=NC=N1 CH$IUPAC: InChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9) CH$LINK: CAS 120-73-0 CH$LINK: INCHIKEY KDCGOANMDULRCW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013338.txt b/BAFG/MSBNK-BAFG-CSL23111013338.txt index 76c071bb702..09ad6555d7f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013338.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013338.txt @@ -15,6 +15,7 @@ CH$SMILES: C1(NC=N2)=C2C=NC=N1 CH$IUPAC: InChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9) CH$LINK: CAS 120-73-0 CH$LINK: INCHIKEY KDCGOANMDULRCW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013339.txt b/BAFG/MSBNK-BAFG-CSL23111013339.txt index 3b212a47da3..96cf36e3523 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013339.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013339.txt @@ -15,6 +15,7 @@ CH$SMILES: C1(NC=N2)=C2C=NC=N1 CH$IUPAC: InChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9) CH$LINK: CAS 120-73-0 CH$LINK: INCHIKEY KDCGOANMDULRCW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013340.txt b/BAFG/MSBNK-BAFG-CSL23111013340.txt index 97f54401099..9c6bb47bb19 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013340.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013340.txt @@ -15,6 +15,7 @@ CH$SMILES: C1(NC=N2)=C2C=NC=N1 CH$IUPAC: InChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9) CH$LINK: CAS 120-73-0 CH$LINK: INCHIKEY KDCGOANMDULRCW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013341.txt b/BAFG/MSBNK-BAFG-CSL23111013341.txt index 176ce1db7f6..5d7756493dd 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013341.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013341.txt @@ -15,6 +15,7 @@ CH$SMILES: C1(NC=N2)=C2C=NC=N1 CH$IUPAC: InChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9) CH$LINK: CAS 120-73-0 CH$LINK: INCHIKEY KDCGOANMDULRCW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013342.txt b/BAFG/MSBNK-BAFG-CSL23111013342.txt index c813601be81..206775037fc 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013342.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013342.txt @@ -15,6 +15,7 @@ CH$SMILES: C1(NC=N2)=C2C=NC=N1 CH$IUPAC: InChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9) CH$LINK: CAS 120-73-0 CH$LINK: INCHIKEY KDCGOANMDULRCW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013343.txt b/BAFG/MSBNK-BAFG-CSL23111013343.txt index b32bd5eddfa..549d57e66ae 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013343.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013343.txt @@ -15,6 +15,7 @@ CH$SMILES: C1(NC=N2)=C2C=NC=N1 CH$IUPAC: InChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9) CH$LINK: CAS 120-73-0 CH$LINK: INCHIKEY KDCGOANMDULRCW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013344.txt b/BAFG/MSBNK-BAFG-CSL23111013344.txt index 04ff8d99c52..ebbc94a1c3c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013344.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013344.txt @@ -15,6 +15,7 @@ CH$SMILES: C1(NC=N2)=C2C=NC=N1 CH$IUPAC: InChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9) CH$LINK: CAS 120-73-0 CH$LINK: INCHIKEY KDCGOANMDULRCW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013345.txt b/BAFG/MSBNK-BAFG-CSL23111013345.txt index 29ebd1c44e8..a65acd71215 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013345.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013345.txt @@ -15,6 +15,7 @@ CH$SMILES: C1(NC=N2)=C2C=NC=N1 CH$IUPAC: InChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9) CH$LINK: CAS 120-73-0 CH$LINK: INCHIKEY KDCGOANMDULRCW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013346.txt b/BAFG/MSBNK-BAFG-CSL23111013346.txt index e0e645f1279..fb105af9e8b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013346.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013346.txt @@ -15,6 +15,7 @@ CH$SMILES: C1(NC=N2)=C2C=NC=N1 CH$IUPAC: InChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9) CH$LINK: CAS 120-73-0 CH$LINK: INCHIKEY KDCGOANMDULRCW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013347.txt b/BAFG/MSBNK-BAFG-CSL23111013347.txt index c01c7c52ae6..0f986b2b294 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013347.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013347.txt @@ -15,6 +15,7 @@ CH$SMILES: C1(NC=N2)=C2C=NC=N1 CH$IUPAC: InChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9) CH$LINK: CAS 120-73-0 CH$LINK: INCHIKEY KDCGOANMDULRCW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013348.txt b/BAFG/MSBNK-BAFG-CSL23111013348.txt index 56a016b5b15..e030f77aba7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013348.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013348.txt @@ -15,6 +15,7 @@ CH$SMILES: C1(NC=N2)=C2C=NC=N1 CH$IUPAC: InChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9) CH$LINK: CAS 120-73-0 CH$LINK: INCHIKEY KDCGOANMDULRCW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013349.txt b/BAFG/MSBNK-BAFG-CSL23111013349.txt index 022dbf4a056..fe2faafc896 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013349.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013349.txt @@ -15,6 +15,7 @@ CH$SMILES: C1(NC=N2)=C2C=NC=N1 CH$IUPAC: InChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9) CH$LINK: CAS 120-73-0 CH$LINK: INCHIKEY KDCGOANMDULRCW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013350.txt b/BAFG/MSBNK-BAFG-CSL23111013350.txt index c970d67bb48..e4558885727 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013350.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013350.txt @@ -15,6 +15,7 @@ CH$SMILES: C1(NC=N2)=C2C=NC=N1 CH$IUPAC: InChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9) CH$LINK: CAS 120-73-0 CH$LINK: INCHIKEY KDCGOANMDULRCW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013351.txt b/BAFG/MSBNK-BAFG-CSL23111013351.txt index ad6e3deea33..a8969a50cdc 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013351.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013351.txt @@ -15,6 +15,7 @@ CH$SMILES: C1(NC=N2)=C2C=NC=N1 CH$IUPAC: InChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9) CH$LINK: CAS 120-73-0 CH$LINK: INCHIKEY KDCGOANMDULRCW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013352.txt b/BAFG/MSBNK-BAFG-CSL23111013352.txt index 98b91a96797..142563bc032 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013352.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013352.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(C(C(O)=O)N)C CH$IUPAC: InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9) CH$LINK: CAS 73-32-5 CH$LINK: INCHIKEY AGPKZVBTJJNPAG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013353.txt b/BAFG/MSBNK-BAFG-CSL23111013353.txt index ee0c57e119d..8a8da65020c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013353.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013353.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(C(C(O)=O)N)C CH$IUPAC: InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9) CH$LINK: CAS 73-32-5 CH$LINK: INCHIKEY AGPKZVBTJJNPAG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013354.txt b/BAFG/MSBNK-BAFG-CSL23111013354.txt index c74eded7ae5..d9053bb12e9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013354.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013354.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(C(C(O)=O)N)C CH$IUPAC: InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9) CH$LINK: CAS 73-32-5 CH$LINK: INCHIKEY AGPKZVBTJJNPAG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013355.txt b/BAFG/MSBNK-BAFG-CSL23111013355.txt index 6f814808560..2c1dd3c7458 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013355.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013355.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(C(C(O)=O)N)C CH$IUPAC: InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9) CH$LINK: CAS 73-32-5 CH$LINK: INCHIKEY AGPKZVBTJJNPAG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013356.txt b/BAFG/MSBNK-BAFG-CSL23111013356.txt index 12dccd69832..4d5b4eae752 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013356.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013356.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(C(C(O)=O)N)C CH$IUPAC: InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9) CH$LINK: CAS 73-32-5 CH$LINK: INCHIKEY AGPKZVBTJJNPAG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013357.txt b/BAFG/MSBNK-BAFG-CSL23111013357.txt index be3c4a6e471..31b7a5becaf 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013357.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013357.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(C(C(O)=O)N)C CH$IUPAC: InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9) CH$LINK: CAS 73-32-5 CH$LINK: INCHIKEY AGPKZVBTJJNPAG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013358.txt b/BAFG/MSBNK-BAFG-CSL23111013358.txt index d1731e1221f..eb8a586a2eb 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013358.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013358.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(C(C(O)=O)N)C CH$IUPAC: InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9) CH$LINK: CAS 73-32-5 CH$LINK: INCHIKEY AGPKZVBTJJNPAG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013359.txt b/BAFG/MSBNK-BAFG-CSL23111013359.txt index b2a11959327..c20c08d2880 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013359.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013359.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(C(C(O)=O)N)C CH$IUPAC: InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9) CH$LINK: CAS 73-32-5 CH$LINK: INCHIKEY AGPKZVBTJJNPAG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013360.txt b/BAFG/MSBNK-BAFG-CSL23111013360.txt index 903e0fba796..bdf1d178d55 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013360.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013360.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(C(C(O)=O)N)C CH$IUPAC: InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9) CH$LINK: CAS 73-32-5 CH$LINK: INCHIKEY AGPKZVBTJJNPAG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013361.txt b/BAFG/MSBNK-BAFG-CSL23111013361.txt index ceaa3f146e3..b0e45205adb 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013361.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013361.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(C(C(O)=O)N)C CH$IUPAC: InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9) CH$LINK: CAS 73-32-5 CH$LINK: INCHIKEY AGPKZVBTJJNPAG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013362.txt b/BAFG/MSBNK-BAFG-CSL23111013362.txt index 00a9c359e79..1f2f93d4709 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013362.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013362.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(C(C(O)=O)N)C CH$IUPAC: InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9) CH$LINK: CAS 73-32-5 CH$LINK: INCHIKEY AGPKZVBTJJNPAG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013363.txt b/BAFG/MSBNK-BAFG-CSL23111013363.txt index 51917acc62a..80b06e63970 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013363.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013363.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(C(C(O)=O)N)C CH$IUPAC: InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9) CH$LINK: CAS 73-32-5 CH$LINK: INCHIKEY AGPKZVBTJJNPAG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013364.txt b/BAFG/MSBNK-BAFG-CSL23111013364.txt index 9d08fba1f94..2e2dcaba6eb 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013364.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013364.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(C(C(O)=O)N)C CH$IUPAC: InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9) CH$LINK: CAS 73-32-5 CH$LINK: INCHIKEY AGPKZVBTJJNPAG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013365.txt b/BAFG/MSBNK-BAFG-CSL23111013365.txt index 3f385c46542..2205791ad1e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013365.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013365.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(C(C(O)=O)N)C CH$IUPAC: InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9) CH$LINK: CAS 73-32-5 CH$LINK: INCHIKEY AGPKZVBTJJNPAG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013366.txt b/BAFG/MSBNK-BAFG-CSL23111013366.txt index 3b1be2cbe7e..cb4a9ce076e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013366.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013366.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(C(C(O)=O)N)C CH$IUPAC: InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9) CH$LINK: CAS 73-32-5 CH$LINK: INCHIKEY AGPKZVBTJJNPAG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013367.txt b/BAFG/MSBNK-BAFG-CSL23111013367.txt index 9cad079553d..a939368fc4a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013367.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013367.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(C(C(O)=O)N)C CH$IUPAC: InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9) CH$LINK: CAS 73-32-5 CH$LINK: INCHIKEY AGPKZVBTJJNPAG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013368.txt b/BAFG/MSBNK-BAFG-CSL23111013368.txt index e51d607bda1..f68308e3606 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013368.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013368.txt @@ -15,6 +15,7 @@ CH$SMILES: O=P(O)(O)OCC(O1)C(C(O)C1N(C=N2)C3=C2C(NC=N3)=O)O CH$IUPAC: InChI=1S/C10H13N4O8P/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20) CH$LINK: CAS 131-99-7 CH$LINK: INCHIKEY GRSZFWQUAKGDAV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001544; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleotides; Purine ribonucleotides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013369.txt b/BAFG/MSBNK-BAFG-CSL23111013369.txt index b6b3ebb2a80..f270d5d87f9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013369.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013369.txt @@ -15,6 +15,7 @@ CH$SMILES: O=P(O)(O)OCC(O1)C(C(O)C1N(C=N2)C3=C2C(NC=N3)=O)O CH$IUPAC: InChI=1S/C10H13N4O8P/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20) CH$LINK: CAS 131-99-7 CH$LINK: INCHIKEY GRSZFWQUAKGDAV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001544; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleotides; Purine ribonucleotides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013370.txt b/BAFG/MSBNK-BAFG-CSL23111013370.txt index dc319c78957..f6c69d5e607 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013370.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013370.txt @@ -15,6 +15,7 @@ CH$SMILES: O=P(O)(O)OCC(O1)C(C(O)C1N(C=N2)C3=C2C(NC=N3)=O)O CH$IUPAC: InChI=1S/C10H13N4O8P/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20) CH$LINK: CAS 131-99-7 CH$LINK: INCHIKEY GRSZFWQUAKGDAV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001544; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleotides; Purine ribonucleotides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013371.txt b/BAFG/MSBNK-BAFG-CSL23111013371.txt index 577987dd08f..8f64cba1081 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013371.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013371.txt @@ -15,6 +15,7 @@ CH$SMILES: O=P(O)(O)OCC(O1)C(C(O)C1N(C=N2)C3=C2C(NC=N3)=O)O CH$IUPAC: InChI=1S/C10H13N4O8P/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20) CH$LINK: CAS 131-99-7 CH$LINK: INCHIKEY GRSZFWQUAKGDAV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001544; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleotides; Purine ribonucleotides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013372.txt b/BAFG/MSBNK-BAFG-CSL23111013372.txt index ad53d4fa4b7..6b178203052 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013372.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013372.txt @@ -15,6 +15,7 @@ CH$SMILES: O=P(O)(O)OCC(O1)C(C(O)C1N(C=N2)C3=C2C(NC=N3)=O)O CH$IUPAC: InChI=1S/C10H13N4O8P/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20) CH$LINK: CAS 131-99-7 CH$LINK: INCHIKEY GRSZFWQUAKGDAV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001544; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleotides; Purine ribonucleotides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013373.txt b/BAFG/MSBNK-BAFG-CSL23111013373.txt index 71ad493d914..8048b494c89 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013373.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013373.txt @@ -15,6 +15,7 @@ CH$SMILES: O=P(O)(O)OCC(O1)C(C(O)C1N(C=N2)C3=C2C(NC=N3)=O)O CH$IUPAC: InChI=1S/C10H13N4O8P/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20) CH$LINK: CAS 131-99-7 CH$LINK: INCHIKEY GRSZFWQUAKGDAV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001544; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleotides; Purine ribonucleotides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013374.txt b/BAFG/MSBNK-BAFG-CSL23111013374.txt index 691d576aa1e..fa6872ece77 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013374.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013374.txt @@ -15,6 +15,7 @@ CH$SMILES: O=P(O)(O)OCC(O1)C(C(O)C1N(C=N2)C3=C2C(NC=N3)=O)O CH$IUPAC: InChI=1S/C10H13N4O8P/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20) CH$LINK: CAS 131-99-7 CH$LINK: INCHIKEY GRSZFWQUAKGDAV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001544; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleotides; Purine ribonucleotides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013375.txt b/BAFG/MSBNK-BAFG-CSL23111013375.txt index 62f648547cb..00f586150d7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013375.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013375.txt @@ -15,6 +15,7 @@ CH$SMILES: O=P(O)(O)OCC(O1)C(C(O)C1N(C=N2)C3=C2C(NC=N3)=O)O CH$IUPAC: InChI=1S/C10H13N4O8P/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20) CH$LINK: CAS 131-99-7 CH$LINK: INCHIKEY GRSZFWQUAKGDAV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001544; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleotides; Purine ribonucleotides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013376.txt b/BAFG/MSBNK-BAFG-CSL23111013376.txt index 8c20f5383d3..c0164bc67ea 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013376.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013376.txt @@ -15,6 +15,7 @@ CH$SMILES: O=P(O)(O)OCC(O1)C(C(O)C1N(C=N2)C3=C2C(NC=N3)=O)O CH$IUPAC: InChI=1S/C10H13N4O8P/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20) CH$LINK: CAS 131-99-7 CH$LINK: INCHIKEY GRSZFWQUAKGDAV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001544; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleotides; Purine ribonucleotides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013377.txt b/BAFG/MSBNK-BAFG-CSL23111013377.txt index b29ed8c0489..19049f8f552 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013377.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013377.txt @@ -15,6 +15,7 @@ CH$SMILES: O=P(O)(O)OCC(O1)C(C(O)C1N(C=N2)C3=C2C(NC=N3)=O)O CH$IUPAC: InChI=1S/C10H13N4O8P/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20) CH$LINK: CAS 131-99-7 CH$LINK: INCHIKEY GRSZFWQUAKGDAV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001544; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleotides; Purine ribonucleotides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013378.txt b/BAFG/MSBNK-BAFG-CSL23111013378.txt index b99107b91b1..5efd4a02867 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013378.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013378.txt @@ -15,6 +15,7 @@ CH$SMILES: O=P(O)(O)OCC(O1)C(C(O)C1N(C=N2)C3=C2C(NC=N3)=O)O CH$IUPAC: InChI=1S/C10H13N4O8P/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20) CH$LINK: CAS 131-99-7 CH$LINK: INCHIKEY GRSZFWQUAKGDAV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001544; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleotides; Purine ribonucleotides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013379.txt b/BAFG/MSBNK-BAFG-CSL23111013379.txt index af7c1b50361..d7568906cd3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013379.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013379.txt @@ -15,6 +15,7 @@ CH$SMILES: O=P(O)(O)OCC(O1)C(C(O)C1N(C=N2)C3=C2C(NC=N3)=O)O CH$IUPAC: InChI=1S/C10H13N4O8P/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20) CH$LINK: CAS 131-99-7 CH$LINK: INCHIKEY GRSZFWQUAKGDAV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001544; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleotides; Purine ribonucleotides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013380.txt b/BAFG/MSBNK-BAFG-CSL23111013380.txt index 3b6393ae9f1..969e8497b7e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013380.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013380.txt @@ -15,6 +15,7 @@ CH$SMILES: O=P(O)(O)OCC(O1)C(C(O)C1N(C=N2)C3=C2C(NC=N3)=O)O CH$IUPAC: InChI=1S/C10H13N4O8P/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20) CH$LINK: CAS 131-99-7 CH$LINK: INCHIKEY GRSZFWQUAKGDAV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001544; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleotides; Purine ribonucleotides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013381.txt b/BAFG/MSBNK-BAFG-CSL23111013381.txt index d7985d30186..e62333683c9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013381.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013381.txt @@ -15,6 +15,7 @@ CH$SMILES: O=P(O)(O)OCC(O1)C(C(O)C1N(C=N2)C3=C2C(NC=N3)=O)O CH$IUPAC: InChI=1S/C10H13N4O8P/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20) CH$LINK: CAS 131-99-7 CH$LINK: INCHIKEY GRSZFWQUAKGDAV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001544; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleotides; Purine ribonucleotides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013382.txt b/BAFG/MSBNK-BAFG-CSL23111013382.txt index 41a48ca1373..82fef2d861e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013382.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013382.txt @@ -15,6 +15,7 @@ CH$SMILES: O=P(O)(O)OCC(O1)C(C(O)C1N(C=N2)C3=C2C(NC=N3)=O)O CH$IUPAC: InChI=1S/C10H13N4O8P/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20) CH$LINK: CAS 131-99-7 CH$LINK: INCHIKEY GRSZFWQUAKGDAV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001544; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleotides; Purine ribonucleotides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013383.txt b/BAFG/MSBNK-BAFG-CSL23111013383.txt index 64c0034cb7a..362df12b6ba 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013383.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013383.txt @@ -15,6 +15,7 @@ CH$SMILES: O=P(O)(O)OCC(O1)C(C(O)C1N(C=N2)C3=C2C(NC=N3)=O)O CH$IUPAC: InChI=1S/C10H13N4O8P/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20) CH$LINK: CAS 131-99-7 CH$LINK: INCHIKEY GRSZFWQUAKGDAV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001544; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleotides; Purine ribonucleotides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013384.txt b/BAFG/MSBNK-BAFG-CSL23111013384.txt index 7732644c62b..7790db1e3e4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013384.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013384.txt @@ -15,6 +15,7 @@ CH$SMILES: NC1=NC=NC2=C1N=CN2C3C(O)C(O)C(CSC)O3 CH$IUPAC: InChI=1S/C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14) CH$LINK: CAS 2457-80-9 CH$LINK: INCHIKEY WUUGFSXJNOTRMR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004503; Organic compounds; Nucleosides, nucleotides, and analogues; 5'-deoxyribonucleosides; 5'-deoxy-5'-thionucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013385.txt b/BAFG/MSBNK-BAFG-CSL23111013385.txt index 510f53a5f3b..3b5e9243813 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013385.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013385.txt @@ -15,6 +15,7 @@ CH$SMILES: NC1=NC=NC2=C1N=CN2C3C(O)C(O)C(CSC)O3 CH$IUPAC: InChI=1S/C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14) CH$LINK: CAS 2457-80-9 CH$LINK: INCHIKEY WUUGFSXJNOTRMR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004503; Organic compounds; Nucleosides, nucleotides, and analogues; 5'-deoxyribonucleosides; 5'-deoxy-5'-thionucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013386.txt b/BAFG/MSBNK-BAFG-CSL23111013386.txt index 219ad951bd5..339a550815c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013386.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013386.txt @@ -15,6 +15,7 @@ CH$SMILES: NC1=NC=NC2=C1N=CN2C3C(O)C(O)C(CSC)O3 CH$IUPAC: InChI=1S/C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14) CH$LINK: CAS 2457-80-9 CH$LINK: INCHIKEY WUUGFSXJNOTRMR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004503; Organic compounds; Nucleosides, nucleotides, and analogues; 5'-deoxyribonucleosides; 5'-deoxy-5'-thionucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013387.txt b/BAFG/MSBNK-BAFG-CSL23111013387.txt index 40137154cc7..d01977f447c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013387.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013387.txt @@ -15,6 +15,7 @@ CH$SMILES: NC1=NC=NC2=C1N=CN2C3C(O)C(O)C(CSC)O3 CH$IUPAC: InChI=1S/C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14) CH$LINK: CAS 2457-80-9 CH$LINK: INCHIKEY WUUGFSXJNOTRMR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004503; Organic compounds; Nucleosides, nucleotides, and analogues; 5'-deoxyribonucleosides; 5'-deoxy-5'-thionucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013388.txt b/BAFG/MSBNK-BAFG-CSL23111013388.txt index 805ec1b493c..1a2a47a7f18 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013388.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013388.txt @@ -15,6 +15,7 @@ CH$SMILES: NC1=NC=NC2=C1N=CN2C3C(O)C(O)C(CSC)O3 CH$IUPAC: InChI=1S/C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14) CH$LINK: CAS 2457-80-9 CH$LINK: INCHIKEY WUUGFSXJNOTRMR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004503; Organic compounds; Nucleosides, nucleotides, and analogues; 5'-deoxyribonucleosides; 5'-deoxy-5'-thionucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013389.txt b/BAFG/MSBNK-BAFG-CSL23111013389.txt index 4c3a73f1b7d..27d40d87c59 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013389.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013389.txt @@ -15,6 +15,7 @@ CH$SMILES: NC1=NC=NC2=C1N=CN2C3C(O)C(O)C(CSC)O3 CH$IUPAC: InChI=1S/C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14) CH$LINK: CAS 2457-80-9 CH$LINK: INCHIKEY WUUGFSXJNOTRMR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004503; Organic compounds; Nucleosides, nucleotides, and analogues; 5'-deoxyribonucleosides; 5'-deoxy-5'-thionucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013390.txt b/BAFG/MSBNK-BAFG-CSL23111013390.txt index 13c0ca8eb00..2726c9ec240 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013390.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013390.txt @@ -15,6 +15,7 @@ CH$SMILES: NC1=NC=NC2=C1N=CN2C3C(O)C(O)C(CSC)O3 CH$IUPAC: InChI=1S/C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14) CH$LINK: CAS 2457-80-9 CH$LINK: INCHIKEY WUUGFSXJNOTRMR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004503; Organic compounds; Nucleosides, nucleotides, and analogues; 5'-deoxyribonucleosides; 5'-deoxy-5'-thionucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013391.txt b/BAFG/MSBNK-BAFG-CSL23111013391.txt index 8b864cf785a..f17658450f9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013391.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013391.txt @@ -15,6 +15,7 @@ CH$SMILES: NC1=NC=NC2=C1N=CN2C3C(O)C(O)C(CSC)O3 CH$IUPAC: InChI=1S/C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14) CH$LINK: CAS 2457-80-9 CH$LINK: INCHIKEY WUUGFSXJNOTRMR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004503; Organic compounds; Nucleosides, nucleotides, and analogues; 5'-deoxyribonucleosides; 5'-deoxy-5'-thionucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013392.txt b/BAFG/MSBNK-BAFG-CSL23111013392.txt index be96e6672ad..a9dce31c06d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013392.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013392.txt @@ -15,6 +15,7 @@ CH$SMILES: NC1=NC=NC2=C1N=CN2C3C(O)C(O)C(CSC)O3 CH$IUPAC: InChI=1S/C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14) CH$LINK: CAS 2457-80-9 CH$LINK: INCHIKEY WUUGFSXJNOTRMR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004503; Organic compounds; Nucleosides, nucleotides, and analogues; 5'-deoxyribonucleosides; 5'-deoxy-5'-thionucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013393.txt b/BAFG/MSBNK-BAFG-CSL23111013393.txt index 2c7cc776f59..5e12c647f81 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013393.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013393.txt @@ -15,6 +15,7 @@ CH$SMILES: NC1=NC=NC2=C1N=CN2C3C(O)C(O)C(CSC)O3 CH$IUPAC: InChI=1S/C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14) CH$LINK: CAS 2457-80-9 CH$LINK: INCHIKEY WUUGFSXJNOTRMR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004503; Organic compounds; Nucleosides, nucleotides, and analogues; 5'-deoxyribonucleosides; 5'-deoxy-5'-thionucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013394.txt b/BAFG/MSBNK-BAFG-CSL23111013394.txt index 0bfeb05f27e..7a0555343e5 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013394.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013394.txt @@ -15,6 +15,7 @@ CH$SMILES: NC1=NC=NC2=C1N=CN2C3C(O)C(O)C(CSC)O3 CH$IUPAC: InChI=1S/C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14) CH$LINK: CAS 2457-80-9 CH$LINK: INCHIKEY WUUGFSXJNOTRMR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004503; Organic compounds; Nucleosides, nucleotides, and analogues; 5'-deoxyribonucleosides; 5'-deoxy-5'-thionucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013395.txt b/BAFG/MSBNK-BAFG-CSL23111013395.txt index de47592a268..266275e0524 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013395.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013395.txt @@ -15,6 +15,7 @@ CH$SMILES: NC1=NC=NC2=C1N=CN2C3C(O)C(O)C(CSC)O3 CH$IUPAC: InChI=1S/C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14) CH$LINK: CAS 2457-80-9 CH$LINK: INCHIKEY WUUGFSXJNOTRMR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004503; Organic compounds; Nucleosides, nucleotides, and analogues; 5'-deoxyribonucleosides; 5'-deoxy-5'-thionucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013396.txt b/BAFG/MSBNK-BAFG-CSL23111013396.txt index a867a9cacde..ead6318b714 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013396.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013396.txt @@ -15,6 +15,7 @@ CH$SMILES: NC1=NC=NC2=C1N=CN2C3C(O)C(O)C(CSC)O3 CH$IUPAC: InChI=1S/C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14) CH$LINK: CAS 2457-80-9 CH$LINK: INCHIKEY WUUGFSXJNOTRMR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004503; Organic compounds; Nucleosides, nucleotides, and analogues; 5'-deoxyribonucleosides; 5'-deoxy-5'-thionucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013397.txt b/BAFG/MSBNK-BAFG-CSL23111013397.txt index 09863ee1898..e1955056bb5 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013397.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013397.txt @@ -15,6 +15,7 @@ CH$SMILES: NC1=NC=NC2=C1N=CN2C3C(O)C(O)C(CSC)O3 CH$IUPAC: InChI=1S/C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14) CH$LINK: CAS 2457-80-9 CH$LINK: INCHIKEY WUUGFSXJNOTRMR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004503; Organic compounds; Nucleosides, nucleotides, and analogues; 5'-deoxyribonucleosides; 5'-deoxy-5'-thionucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013398.txt b/BAFG/MSBNK-BAFG-CSL23111013398.txt index d5973d7e1ed..aaec55ef747 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013398.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013398.txt @@ -15,6 +15,7 @@ CH$SMILES: NC1=NC=NC2=C1N=CN2C3C(O)C(O)C(CSC)O3 CH$IUPAC: InChI=1S/C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14) CH$LINK: CAS 2457-80-9 CH$LINK: INCHIKEY WUUGFSXJNOTRMR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004503; Organic compounds; Nucleosides, nucleotides, and analogues; 5'-deoxyribonucleosides; 5'-deoxy-5'-thionucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013399.txt b/BAFG/MSBNK-BAFG-CSL23111013399.txt index d9c27b18ad9..96817c9a375 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013399.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013399.txt @@ -15,6 +15,7 @@ CH$SMILES: NC1=NC=NC2=C1N=CN2C3C(O)C(O)C(CSC)O3 CH$IUPAC: InChI=1S/C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14) CH$LINK: CAS 2457-80-9 CH$LINK: INCHIKEY WUUGFSXJNOTRMR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004503; Organic compounds; Nucleosides, nucleotides, and analogues; 5'-deoxyribonucleosides; 5'-deoxy-5'-thionucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013400.txt b/BAFG/MSBNK-BAFG-CSL23111013400.txt index 72d7716b465..5b9eaa1bf73 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013400.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013400.txt @@ -14,6 +14,7 @@ CH$SMILES: OC1=C(C)N=CC(CO)=C1CO CH$IUPAC: InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3 CH$LINK: CAS 65-23-6 CH$LINK: INCHIKEY LXNHXLLTXMVWPM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001948; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridoxines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013401.txt b/BAFG/MSBNK-BAFG-CSL23111013401.txt index 2d4fb44d7b8..5ee8aa4ffeb 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013401.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013401.txt @@ -14,6 +14,7 @@ CH$SMILES: OC1=C(C)N=CC(CO)=C1CO CH$IUPAC: InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3 CH$LINK: CAS 65-23-6 CH$LINK: INCHIKEY LXNHXLLTXMVWPM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001948; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridoxines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013402.txt b/BAFG/MSBNK-BAFG-CSL23111013402.txt index f438de2ba03..b5faec0a1b2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013402.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013402.txt @@ -14,6 +14,7 @@ CH$SMILES: OC1=C(C)N=CC(CO)=C1CO CH$IUPAC: InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3 CH$LINK: CAS 65-23-6 CH$LINK: INCHIKEY LXNHXLLTXMVWPM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001948; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridoxines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013403.txt b/BAFG/MSBNK-BAFG-CSL23111013403.txt index c458998c491..c16e10f3585 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013403.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013403.txt @@ -14,6 +14,7 @@ CH$SMILES: OC1=C(C)N=CC(CO)=C1CO CH$IUPAC: InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3 CH$LINK: CAS 65-23-6 CH$LINK: INCHIKEY LXNHXLLTXMVWPM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001948; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridoxines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013404.txt b/BAFG/MSBNK-BAFG-CSL23111013404.txt index 2f160b173cb..7e6cacf6359 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013404.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013404.txt @@ -14,6 +14,7 @@ CH$SMILES: OC1=C(C)N=CC(CO)=C1CO CH$IUPAC: InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3 CH$LINK: CAS 65-23-6 CH$LINK: INCHIKEY LXNHXLLTXMVWPM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001948; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridoxines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013405.txt b/BAFG/MSBNK-BAFG-CSL23111013405.txt index 3f03e50438e..f717e66e82b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013405.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013405.txt @@ -14,6 +14,7 @@ CH$SMILES: OC1=C(C)N=CC(CO)=C1CO CH$IUPAC: InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3 CH$LINK: CAS 65-23-6 CH$LINK: INCHIKEY LXNHXLLTXMVWPM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001948; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridoxines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013406.txt b/BAFG/MSBNK-BAFG-CSL23111013406.txt index 5f8a410b91f..a3dc3745b1b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013406.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013406.txt @@ -14,6 +14,7 @@ CH$SMILES: OC1=C(C)N=CC(CO)=C1CO CH$IUPAC: InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3 CH$LINK: CAS 65-23-6 CH$LINK: INCHIKEY LXNHXLLTXMVWPM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001948; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridoxines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013407.txt b/BAFG/MSBNK-BAFG-CSL23111013407.txt index adeaca2cecf..7131d10d371 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013407.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013407.txt @@ -14,6 +14,7 @@ CH$SMILES: OC1=C(C)N=CC(CO)=C1CO CH$IUPAC: InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3 CH$LINK: CAS 65-23-6 CH$LINK: INCHIKEY LXNHXLLTXMVWPM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001948; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridoxines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013408.txt b/BAFG/MSBNK-BAFG-CSL23111013408.txt index 2aac13904d7..4aa3a9da50b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013408.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013408.txt @@ -14,6 +14,7 @@ CH$SMILES: OC1=C(C)N=CC(CO)=C1CO CH$IUPAC: InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3 CH$LINK: CAS 65-23-6 CH$LINK: INCHIKEY LXNHXLLTXMVWPM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001948; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridoxines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013409.txt b/BAFG/MSBNK-BAFG-CSL23111013409.txt index f078758e783..9617cff597a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013409.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013409.txt @@ -14,6 +14,7 @@ CH$SMILES: OC1=C(C)N=CC(CO)=C1CO CH$IUPAC: InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3 CH$LINK: CAS 65-23-6 CH$LINK: INCHIKEY LXNHXLLTXMVWPM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001948; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridoxines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013410.txt b/BAFG/MSBNK-BAFG-CSL23111013410.txt index 1681810e77f..98f56314536 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013410.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013410.txt @@ -14,6 +14,7 @@ CH$SMILES: OC1=C(C)N=CC(CO)=C1CO CH$IUPAC: InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3 CH$LINK: CAS 65-23-6 CH$LINK: INCHIKEY LXNHXLLTXMVWPM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001948; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridoxines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013411.txt b/BAFG/MSBNK-BAFG-CSL23111013411.txt index e3a275579c3..84ec238030b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013411.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013411.txt @@ -14,6 +14,7 @@ CH$SMILES: OC1=C(C)N=CC(CO)=C1CO CH$IUPAC: InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3 CH$LINK: CAS 65-23-6 CH$LINK: INCHIKEY LXNHXLLTXMVWPM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001948; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridoxines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013412.txt b/BAFG/MSBNK-BAFG-CSL23111013412.txt index a26dcb326ac..3256cda75b0 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013412.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013412.txt @@ -14,6 +14,7 @@ CH$SMILES: OC1=C(C)N=CC(CO)=C1CO CH$IUPAC: InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3 CH$LINK: CAS 65-23-6 CH$LINK: INCHIKEY LXNHXLLTXMVWPM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001948; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridoxines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013413.txt b/BAFG/MSBNK-BAFG-CSL23111013413.txt index 56e9a605319..bca0a6dde85 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013413.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013413.txt @@ -14,6 +14,7 @@ CH$SMILES: OC1=C(C)N=CC(CO)=C1CO CH$IUPAC: InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3 CH$LINK: CAS 65-23-6 CH$LINK: INCHIKEY LXNHXLLTXMVWPM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001948; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridoxines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013414.txt b/BAFG/MSBNK-BAFG-CSL23111013414.txt index 24998870974..9fd42a3e697 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013414.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013414.txt @@ -14,6 +14,7 @@ CH$SMILES: OC1=C(C)N=CC(CO)=C1CO CH$IUPAC: InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3 CH$LINK: CAS 65-23-6 CH$LINK: INCHIKEY LXNHXLLTXMVWPM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001948; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridoxines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013415.txt b/BAFG/MSBNK-BAFG-CSL23111013415.txt index e5d41d91052..8f15040ec0f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013415.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013415.txt @@ -14,6 +14,7 @@ CH$SMILES: OC1=C(C)N=CC(CO)=C1CO CH$IUPAC: InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3 CH$LINK: CAS 65-23-6 CH$LINK: INCHIKEY LXNHXLLTXMVWPM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001948; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridoxines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013416.txt b/BAFG/MSBNK-BAFG-CSL23111013416.txt index 72765a1130f..459a912cfcb 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013416.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013416.txt @@ -14,6 +14,7 @@ CH$SMILES: OC1C(COP(O)(O)=O)OC(N2C3=C(C(N)=NC=N3)N=C2)C1 CH$IUPAC: InChI=1S/C10H14N5O6P/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(21-7)2-20-22(17,18)19/h3-7,16H,1-2H2,(H2,11,12,13)(H2,17,18,19) CH$LINK: CAS 653-63-4 CH$LINK: INCHIKEY KHWCHTKSEGGWEX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002134; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleotides; Purine deoxyribonucleotides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013417.txt b/BAFG/MSBNK-BAFG-CSL23111013417.txt index afccc3d2f35..994c32d918b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013417.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013417.txt @@ -14,6 +14,7 @@ CH$SMILES: OC1C(COP(O)(O)=O)OC(N2C3=C(C(N)=NC=N3)N=C2)C1 CH$IUPAC: InChI=1S/C10H14N5O6P/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(21-7)2-20-22(17,18)19/h3-7,16H,1-2H2,(H2,11,12,13)(H2,17,18,19) CH$LINK: CAS 653-63-4 CH$LINK: INCHIKEY KHWCHTKSEGGWEX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002134; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleotides; Purine deoxyribonucleotides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013418.txt b/BAFG/MSBNK-BAFG-CSL23111013418.txt index a918485ff6c..227d48788c3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013418.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013418.txt @@ -14,6 +14,7 @@ CH$SMILES: OC1C(COP(O)(O)=O)OC(N2C3=C(C(N)=NC=N3)N=C2)C1 CH$IUPAC: InChI=1S/C10H14N5O6P/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(21-7)2-20-22(17,18)19/h3-7,16H,1-2H2,(H2,11,12,13)(H2,17,18,19) CH$LINK: CAS 653-63-4 CH$LINK: INCHIKEY KHWCHTKSEGGWEX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002134; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleotides; Purine deoxyribonucleotides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013419.txt b/BAFG/MSBNK-BAFG-CSL23111013419.txt index 8881d9d8d3d..b2af509bf2a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013419.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013419.txt @@ -14,6 +14,7 @@ CH$SMILES: OC1C(COP(O)(O)=O)OC(N2C3=C(C(N)=NC=N3)N=C2)C1 CH$IUPAC: InChI=1S/C10H14N5O6P/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(21-7)2-20-22(17,18)19/h3-7,16H,1-2H2,(H2,11,12,13)(H2,17,18,19) CH$LINK: CAS 653-63-4 CH$LINK: INCHIKEY KHWCHTKSEGGWEX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002134; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleotides; Purine deoxyribonucleotides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013420.txt b/BAFG/MSBNK-BAFG-CSL23111013420.txt index 1993665ee1f..f54265c5bed 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013420.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013420.txt @@ -14,6 +14,7 @@ CH$SMILES: OC1C(COP(O)(O)=O)OC(N2C3=C(C(N)=NC=N3)N=C2)C1 CH$IUPAC: InChI=1S/C10H14N5O6P/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(21-7)2-20-22(17,18)19/h3-7,16H,1-2H2,(H2,11,12,13)(H2,17,18,19) CH$LINK: CAS 653-63-4 CH$LINK: INCHIKEY KHWCHTKSEGGWEX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002134; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleotides; Purine deoxyribonucleotides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013421.txt b/BAFG/MSBNK-BAFG-CSL23111013421.txt index 3ba5bc1520e..c446ad82134 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013421.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013421.txt @@ -14,6 +14,7 @@ CH$SMILES: OC1C(COP(O)(O)=O)OC(N2C3=C(C(N)=NC=N3)N=C2)C1 CH$IUPAC: InChI=1S/C10H14N5O6P/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(21-7)2-20-22(17,18)19/h3-7,16H,1-2H2,(H2,11,12,13)(H2,17,18,19) CH$LINK: CAS 653-63-4 CH$LINK: INCHIKEY KHWCHTKSEGGWEX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002134; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleotides; Purine deoxyribonucleotides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013422.txt b/BAFG/MSBNK-BAFG-CSL23111013422.txt index cd5f795d1c0..3ca8014c381 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013422.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013422.txt @@ -14,6 +14,7 @@ CH$SMILES: OC1C(COP(O)(O)=O)OC(N2C3=C(C(N)=NC=N3)N=C2)C1 CH$IUPAC: InChI=1S/C10H14N5O6P/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(21-7)2-20-22(17,18)19/h3-7,16H,1-2H2,(H2,11,12,13)(H2,17,18,19) CH$LINK: CAS 653-63-4 CH$LINK: INCHIKEY KHWCHTKSEGGWEX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002134; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleotides; Purine deoxyribonucleotides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013423.txt b/BAFG/MSBNK-BAFG-CSL23111013423.txt index 49e0ad6c133..ef475f50179 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013423.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013423.txt @@ -14,6 +14,7 @@ CH$SMILES: OC1C(COP(O)(O)=O)OC(N2C3=C(C(N)=NC=N3)N=C2)C1 CH$IUPAC: InChI=1S/C10H14N5O6P/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(21-7)2-20-22(17,18)19/h3-7,16H,1-2H2,(H2,11,12,13)(H2,17,18,19) CH$LINK: CAS 653-63-4 CH$LINK: INCHIKEY KHWCHTKSEGGWEX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002134; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleotides; Purine deoxyribonucleotides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013424.txt b/BAFG/MSBNK-BAFG-CSL23111013424.txt index 5122c5ac8be..4b9bc4cb64d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013424.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013424.txt @@ -14,6 +14,7 @@ CH$SMILES: OC1C(COP(O)(O)=O)OC(N2C3=C(C(N)=NC=N3)N=C2)C1 CH$IUPAC: InChI=1S/C10H14N5O6P/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(21-7)2-20-22(17,18)19/h3-7,16H,1-2H2,(H2,11,12,13)(H2,17,18,19) CH$LINK: CAS 653-63-4 CH$LINK: INCHIKEY KHWCHTKSEGGWEX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002134; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleotides; Purine deoxyribonucleotides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013425.txt b/BAFG/MSBNK-BAFG-CSL23111013425.txt index 8f0158df316..1e14975fb89 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013425.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013425.txt @@ -14,6 +14,7 @@ CH$SMILES: OC1C(COP(O)(O)=O)OC(N2C3=C(C(N)=NC=N3)N=C2)C1 CH$IUPAC: InChI=1S/C10H14N5O6P/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(21-7)2-20-22(17,18)19/h3-7,16H,1-2H2,(H2,11,12,13)(H2,17,18,19) CH$LINK: CAS 653-63-4 CH$LINK: INCHIKEY KHWCHTKSEGGWEX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002134; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleotides; Purine deoxyribonucleotides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013426.txt b/BAFG/MSBNK-BAFG-CSL23111013426.txt index 36d32ae026d..52b16ce271b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013426.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013426.txt @@ -14,6 +14,7 @@ CH$SMILES: OC1C(COP(O)(O)=O)OC(N2C3=C(C(N)=NC=N3)N=C2)C1 CH$IUPAC: InChI=1S/C10H14N5O6P/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(21-7)2-20-22(17,18)19/h3-7,16H,1-2H2,(H2,11,12,13)(H2,17,18,19) CH$LINK: CAS 653-63-4 CH$LINK: INCHIKEY KHWCHTKSEGGWEX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002134; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleotides; Purine deoxyribonucleotides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013427.txt b/BAFG/MSBNK-BAFG-CSL23111013427.txt index 874d1e895d5..4555ffa1de0 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013427.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013427.txt @@ -14,6 +14,7 @@ CH$SMILES: OC1C(COP(O)(O)=O)OC(N2C3=C(C(N)=NC=N3)N=C2)C1 CH$IUPAC: InChI=1S/C10H14N5O6P/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(21-7)2-20-22(17,18)19/h3-7,16H,1-2H2,(H2,11,12,13)(H2,17,18,19) CH$LINK: CAS 653-63-4 CH$LINK: INCHIKEY KHWCHTKSEGGWEX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002134; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleotides; Purine deoxyribonucleotides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013428.txt b/BAFG/MSBNK-BAFG-CSL23111013428.txt index b228906350a..8562c5908e9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013428.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013428.txt @@ -14,6 +14,7 @@ CH$SMILES: OC1C(COP(O)(O)=O)OC(N2C3=C(C(N)=NC=N3)N=C2)C1 CH$IUPAC: InChI=1S/C10H14N5O6P/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(21-7)2-20-22(17,18)19/h3-7,16H,1-2H2,(H2,11,12,13)(H2,17,18,19) CH$LINK: CAS 653-63-4 CH$LINK: INCHIKEY KHWCHTKSEGGWEX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002134; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleotides; Purine deoxyribonucleotides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013429.txt b/BAFG/MSBNK-BAFG-CSL23111013429.txt index 8ff7f99c436..72a39c51096 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013429.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013429.txt @@ -14,6 +14,7 @@ CH$SMILES: OC1C(COP(O)(O)=O)OC(N2C3=C(C(N)=NC=N3)N=C2)C1 CH$IUPAC: InChI=1S/C10H14N5O6P/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(21-7)2-20-22(17,18)19/h3-7,16H,1-2H2,(H2,11,12,13)(H2,17,18,19) CH$LINK: CAS 653-63-4 CH$LINK: INCHIKEY KHWCHTKSEGGWEX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002134; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleotides; Purine deoxyribonucleotides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013430.txt b/BAFG/MSBNK-BAFG-CSL23111013430.txt index e80128ea722..df623c2bda6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013430.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013430.txt @@ -14,6 +14,7 @@ CH$SMILES: OC1C(COP(O)(O)=O)OC(N2C3=C(C(N)=NC=N3)N=C2)C1 CH$IUPAC: InChI=1S/C10H14N5O6P/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(21-7)2-20-22(17,18)19/h3-7,16H,1-2H2,(H2,11,12,13)(H2,17,18,19) CH$LINK: CAS 653-63-4 CH$LINK: INCHIKEY KHWCHTKSEGGWEX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002134; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleotides; Purine deoxyribonucleotides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013431.txt b/BAFG/MSBNK-BAFG-CSL23111013431.txt index 7d899e425b3..b36937a3ff2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013431.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013431.txt @@ -14,6 +14,7 @@ CH$SMILES: OC1C(COP(O)(O)=O)OC(N2C3=C(C(N)=NC=N3)N=C2)C1 CH$IUPAC: InChI=1S/C10H14N5O6P/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(21-7)2-20-22(17,18)19/h3-7,16H,1-2H2,(H2,11,12,13)(H2,17,18,19) CH$LINK: CAS 653-63-4 CH$LINK: INCHIKEY KHWCHTKSEGGWEX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002134; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleotides; Purine deoxyribonucleotides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013432.txt b/BAFG/MSBNK-BAFG-CSL23111013432.txt index 190f7b52b9e..7a84b45cc97 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013432.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013432.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12CCC(=O)C=C1CC[C@H]3[C@@H]4CC[C@](O)(C(=O)CO)[C@@]4(C)C[C@H](O) CH$IUPAC: InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1 CH$LINK: CAS 50-23-7 CH$LINK: INCHIKEY JYGXADMDTFJGBT-VWUMJDOOSA-N +CH$LINK: ChemOnt CHEMONTID:0001295; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Hydroxysteroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013433.txt b/BAFG/MSBNK-BAFG-CSL23111013433.txt index e8d7247c059..47e7444c5f6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013433.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013433.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12CCC(=O)C=C1CC[C@H]3[C@@H]4CC[C@](O)(C(=O)CO)[C@@]4(C)C[C@H](O) CH$IUPAC: InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1 CH$LINK: CAS 50-23-7 CH$LINK: INCHIKEY JYGXADMDTFJGBT-VWUMJDOOSA-N +CH$LINK: ChemOnt CHEMONTID:0001295; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Hydroxysteroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013434.txt b/BAFG/MSBNK-BAFG-CSL23111013434.txt index e76be110a51..dbf1f68b6d2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013434.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013434.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12CCC(=O)C=C1CC[C@H]3[C@@H]4CC[C@](O)(C(=O)CO)[C@@]4(C)C[C@H](O) CH$IUPAC: InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1 CH$LINK: CAS 50-23-7 CH$LINK: INCHIKEY JYGXADMDTFJGBT-VWUMJDOOSA-N +CH$LINK: ChemOnt CHEMONTID:0001295; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Hydroxysteroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013435.txt b/BAFG/MSBNK-BAFG-CSL23111013435.txt index c9dc115d1ee..63f60991bcb 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013435.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013435.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12CCC(=O)C=C1CC[C@H]3[C@@H]4CC[C@](O)(C(=O)CO)[C@@]4(C)C[C@H](O) CH$IUPAC: InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1 CH$LINK: CAS 50-23-7 CH$LINK: INCHIKEY JYGXADMDTFJGBT-VWUMJDOOSA-N +CH$LINK: ChemOnt CHEMONTID:0001295; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Hydroxysteroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013436.txt b/BAFG/MSBNK-BAFG-CSL23111013436.txt index fb64007d857..e51aa3671a2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013436.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013436.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12CCC(=O)C=C1CC[C@H]3[C@@H]4CC[C@](O)(C(=O)CO)[C@@]4(C)C[C@H](O) CH$IUPAC: InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1 CH$LINK: CAS 50-23-7 CH$LINK: INCHIKEY JYGXADMDTFJGBT-VWUMJDOOSA-N +CH$LINK: ChemOnt CHEMONTID:0001295; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Hydroxysteroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013437.txt b/BAFG/MSBNK-BAFG-CSL23111013437.txt index f9937140f72..2b55a3c7460 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013437.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013437.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12CCC(=O)C=C1CC[C@H]3[C@@H]4CC[C@](O)(C(=O)CO)[C@@]4(C)C[C@H](O) CH$IUPAC: InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1 CH$LINK: CAS 50-23-7 CH$LINK: INCHIKEY JYGXADMDTFJGBT-VWUMJDOOSA-N +CH$LINK: ChemOnt CHEMONTID:0001295; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Hydroxysteroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013438.txt b/BAFG/MSBNK-BAFG-CSL23111013438.txt index 8f43337fef0..0108b6ea699 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013438.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013438.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12CCC(=O)C=C1CC[C@H]3[C@@H]4CC[C@](O)(C(=O)CO)[C@@]4(C)C[C@H](O) CH$IUPAC: InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1 CH$LINK: CAS 50-23-7 CH$LINK: INCHIKEY JYGXADMDTFJGBT-VWUMJDOOSA-N +CH$LINK: ChemOnt CHEMONTID:0001295; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Hydroxysteroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013439.txt b/BAFG/MSBNK-BAFG-CSL23111013439.txt index b5e112d7bbb..755ffe6928f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013439.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013439.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12CCC(=O)C=C1CC[C@H]3[C@@H]4CC[C@](O)(C(=O)CO)[C@@]4(C)C[C@H](O) CH$IUPAC: InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1 CH$LINK: CAS 50-23-7 CH$LINK: INCHIKEY JYGXADMDTFJGBT-VWUMJDOOSA-N +CH$LINK: ChemOnt CHEMONTID:0001295; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Hydroxysteroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013440.txt b/BAFG/MSBNK-BAFG-CSL23111013440.txt index b41c580d29e..dc05b55bec5 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013440.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013440.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12CCC(=O)C=C1CC[C@H]3[C@@H]4CC[C@](O)(C(=O)CO)[C@@]4(C)C[C@H](O) CH$IUPAC: InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1 CH$LINK: CAS 50-23-7 CH$LINK: INCHIKEY JYGXADMDTFJGBT-VWUMJDOOSA-N +CH$LINK: ChemOnt CHEMONTID:0001295; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Hydroxysteroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013441.txt b/BAFG/MSBNK-BAFG-CSL23111013441.txt index 9f9a1354365..eafd769d578 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013441.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013441.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12CCC(=O)C=C1CC[C@H]3[C@@H]4CC[C@](O)(C(=O)CO)[C@@]4(C)C[C@H](O) CH$IUPAC: InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1 CH$LINK: CAS 50-23-7 CH$LINK: INCHIKEY JYGXADMDTFJGBT-VWUMJDOOSA-N +CH$LINK: ChemOnt CHEMONTID:0001295; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Hydroxysteroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013442.txt b/BAFG/MSBNK-BAFG-CSL23111013442.txt index 46bf3912f7c..05aad0b40fd 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013442.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013442.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12CCC(=O)C=C1CC[C@H]3[C@@H]4CC[C@](O)(C(=O)CO)[C@@]4(C)C[C@H](O) CH$IUPAC: InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1 CH$LINK: CAS 50-23-7 CH$LINK: INCHIKEY JYGXADMDTFJGBT-VWUMJDOOSA-N +CH$LINK: ChemOnt CHEMONTID:0001295; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Hydroxysteroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013443.txt b/BAFG/MSBNK-BAFG-CSL23111013443.txt index 0f19f2cc3dc..5b5dd3534cf 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013443.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013443.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12CCC(=O)C=C1CC[C@H]3[C@@H]4CC[C@](O)(C(=O)CO)[C@@]4(C)C[C@H](O) CH$IUPAC: InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1 CH$LINK: CAS 50-23-7 CH$LINK: INCHIKEY JYGXADMDTFJGBT-VWUMJDOOSA-N +CH$LINK: ChemOnt CHEMONTID:0001295; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Hydroxysteroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013444.txt b/BAFG/MSBNK-BAFG-CSL23111013444.txt index 67e48636506..563e5196ee0 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013444.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013444.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12CCC(=O)C=C1CC[C@H]3[C@@H]4CC[C@](O)(C(=O)CO)[C@@]4(C)C[C@H](O) CH$IUPAC: InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1 CH$LINK: CAS 50-23-7 CH$LINK: INCHIKEY JYGXADMDTFJGBT-VWUMJDOOSA-N +CH$LINK: ChemOnt CHEMONTID:0001295; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Hydroxysteroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013445.txt b/BAFG/MSBNK-BAFG-CSL23111013445.txt index 5d8831bd6d3..75c0648626a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013445.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013445.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12CCC(=O)C=C1CC[C@H]3[C@@H]4CC[C@](O)(C(=O)CO)[C@@]4(C)C[C@H](O) CH$IUPAC: InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1 CH$LINK: CAS 50-23-7 CH$LINK: INCHIKEY JYGXADMDTFJGBT-VWUMJDOOSA-N +CH$LINK: ChemOnt CHEMONTID:0001295; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Hydroxysteroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013446.txt b/BAFG/MSBNK-BAFG-CSL23111013446.txt index c5cd4a65cb1..2aa9524d44b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013446.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013446.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12CCC(=O)C=C1CC[C@H]3[C@@H]4CC[C@](O)(C(=O)CO)[C@@]4(C)C[C@H](O) CH$IUPAC: InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1 CH$LINK: CAS 50-23-7 CH$LINK: INCHIKEY JYGXADMDTFJGBT-VWUMJDOOSA-N +CH$LINK: ChemOnt CHEMONTID:0001295; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Hydroxysteroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013447.txt b/BAFG/MSBNK-BAFG-CSL23111013447.txt index 5fe3663dc2a..a6da597123f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013447.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013447.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12CCC(=O)C=C1CC[C@H]3[C@@H]4CC[C@](O)(C(=O)CO)[C@@]4(C)C[C@H](O) CH$IUPAC: InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1 CH$LINK: CAS 50-23-7 CH$LINK: INCHIKEY JYGXADMDTFJGBT-VWUMJDOOSA-N +CH$LINK: ChemOnt CHEMONTID:0001295; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Hydroxysteroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013448.txt b/BAFG/MSBNK-BAFG-CSL23111013448.txt index 4201b6b96ae..9c0be5feda0 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013448.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013448.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[C@@H]1[C@@]([C@@H]([C@H](/C(=N/OCOCCOC)/[C@@H](C[C@@]([C@@H]([C@H] CH$IUPAC: InChI=1S/C41H76N2O15/c1-15-29-41(10,49)34(45)24(4)31(42-53-21-52-17-16-50-13)22(2)19-39(8,48)36(58-38-32(44)28(43(11)12)18-23(3)54-38)25(5)33(26(6)37(47)56-29)57-30-20-40(9,51-14)35(46)27(7)55-30/h22-30,32-36,38,44-46,48-49H,15-21H2,1-14H3/b42-31+/t22-,23-,24+,25+,26-,27+,28+,29-,30+,32-,33+,34-,35+,36-,38+,39-,40-,41-/m1/s1 CH$LINK: CAS 80214-83-1 CH$LINK: INCHIKEY RXZBMPWDPOLZGW-XMRMVWPWSA-N +CH$LINK: ChemOnt CHEMONTID:0000011; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbohydrates and carbohydrate conjugates AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013449.txt b/BAFG/MSBNK-BAFG-CSL23111013449.txt index 39b2c08cd23..77dd1817d1f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013449.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013449.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[C@@H]1[C@@]([C@@H]([C@H](/C(=N/OCOCCOC)/[C@@H](C[C@@]([C@@H]([C@H] CH$IUPAC: InChI=1S/C41H76N2O15/c1-15-29-41(10,49)34(45)24(4)31(42-53-21-52-17-16-50-13)22(2)19-39(8,48)36(58-38-32(44)28(43(11)12)18-23(3)54-38)25(5)33(26(6)37(47)56-29)57-30-20-40(9,51-14)35(46)27(7)55-30/h22-30,32-36,38,44-46,48-49H,15-21H2,1-14H3/b42-31+/t22-,23-,24+,25+,26-,27+,28+,29-,30+,32-,33+,34-,35+,36-,38+,39-,40-,41-/m1/s1 CH$LINK: CAS 80214-83-1 CH$LINK: INCHIKEY RXZBMPWDPOLZGW-XMRMVWPWSA-N +CH$LINK: ChemOnt CHEMONTID:0000011; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbohydrates and carbohydrate conjugates AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013450.txt b/BAFG/MSBNK-BAFG-CSL23111013450.txt index 9b029930b9a..f0138d84649 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013450.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013450.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[C@@H]1[C@@]([C@@H]([C@H](/C(=N/OCOCCOC)/[C@@H](C[C@@]([C@@H]([C@H] CH$IUPAC: InChI=1S/C41H76N2O15/c1-15-29-41(10,49)34(45)24(4)31(42-53-21-52-17-16-50-13)22(2)19-39(8,48)36(58-38-32(44)28(43(11)12)18-23(3)54-38)25(5)33(26(6)37(47)56-29)57-30-20-40(9,51-14)35(46)27(7)55-30/h22-30,32-36,38,44-46,48-49H,15-21H2,1-14H3/b42-31+/t22-,23-,24+,25+,26-,27+,28+,29-,30+,32-,33+,34-,35+,36-,38+,39-,40-,41-/m1/s1 CH$LINK: CAS 80214-83-1 CH$LINK: INCHIKEY RXZBMPWDPOLZGW-XMRMVWPWSA-N +CH$LINK: ChemOnt CHEMONTID:0000011; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbohydrates and carbohydrate conjugates AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013451.txt b/BAFG/MSBNK-BAFG-CSL23111013451.txt index da604ff19f2..bce93e9c429 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013451.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013451.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[C@@H]1[C@@]([C@@H]([C@H](/C(=N/OCOCCOC)/[C@@H](C[C@@]([C@@H]([C@H] CH$IUPAC: InChI=1S/C41H76N2O15/c1-15-29-41(10,49)34(45)24(4)31(42-53-21-52-17-16-50-13)22(2)19-39(8,48)36(58-38-32(44)28(43(11)12)18-23(3)54-38)25(5)33(26(6)37(47)56-29)57-30-20-40(9,51-14)35(46)27(7)55-30/h22-30,32-36,38,44-46,48-49H,15-21H2,1-14H3/b42-31+/t22-,23-,24+,25+,26-,27+,28+,29-,30+,32-,33+,34-,35+,36-,38+,39-,40-,41-/m1/s1 CH$LINK: CAS 80214-83-1 CH$LINK: INCHIKEY RXZBMPWDPOLZGW-XMRMVWPWSA-N +CH$LINK: ChemOnt CHEMONTID:0000011; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbohydrates and carbohydrate conjugates AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013452.txt b/BAFG/MSBNK-BAFG-CSL23111013452.txt index 647ebfe8a8c..ca86bdc9275 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013452.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013452.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[C@@H]1[C@@]([C@@H]([C@H](/C(=N/OCOCCOC)/[C@@H](C[C@@]([C@@H]([C@H] CH$IUPAC: InChI=1S/C41H76N2O15/c1-15-29-41(10,49)34(45)24(4)31(42-53-21-52-17-16-50-13)22(2)19-39(8,48)36(58-38-32(44)28(43(11)12)18-23(3)54-38)25(5)33(26(6)37(47)56-29)57-30-20-40(9,51-14)35(46)27(7)55-30/h22-30,32-36,38,44-46,48-49H,15-21H2,1-14H3/b42-31+/t22-,23-,24+,25+,26-,27+,28+,29-,30+,32-,33+,34-,35+,36-,38+,39-,40-,41-/m1/s1 CH$LINK: CAS 80214-83-1 CH$LINK: INCHIKEY RXZBMPWDPOLZGW-XMRMVWPWSA-N +CH$LINK: ChemOnt CHEMONTID:0000011; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbohydrates and carbohydrate conjugates AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013453.txt b/BAFG/MSBNK-BAFG-CSL23111013453.txt index cf91571ef08..364a0b22950 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013453.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013453.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[C@@H]1[C@@]([C@@H]([C@H](/C(=N/OCOCCOC)/[C@@H](C[C@@]([C@@H]([C@H] CH$IUPAC: InChI=1S/C41H76N2O15/c1-15-29-41(10,49)34(45)24(4)31(42-53-21-52-17-16-50-13)22(2)19-39(8,48)36(58-38-32(44)28(43(11)12)18-23(3)54-38)25(5)33(26(6)37(47)56-29)57-30-20-40(9,51-14)35(46)27(7)55-30/h22-30,32-36,38,44-46,48-49H,15-21H2,1-14H3/b42-31+/t22-,23-,24+,25+,26-,27+,28+,29-,30+,32-,33+,34-,35+,36-,38+,39-,40-,41-/m1/s1 CH$LINK: CAS 80214-83-1 CH$LINK: INCHIKEY RXZBMPWDPOLZGW-XMRMVWPWSA-N +CH$LINK: ChemOnt CHEMONTID:0000011; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbohydrates and carbohydrate conjugates AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013454.txt b/BAFG/MSBNK-BAFG-CSL23111013454.txt index 99833828ee9..72146ced277 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013454.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013454.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[C@@H]1[C@@]([C@@H]([C@H](/C(=N/OCOCCOC)/[C@@H](C[C@@]([C@@H]([C@H] CH$IUPAC: InChI=1S/C41H76N2O15/c1-15-29-41(10,49)34(45)24(4)31(42-53-21-52-17-16-50-13)22(2)19-39(8,48)36(58-38-32(44)28(43(11)12)18-23(3)54-38)25(5)33(26(6)37(47)56-29)57-30-20-40(9,51-14)35(46)27(7)55-30/h22-30,32-36,38,44-46,48-49H,15-21H2,1-14H3/b42-31+/t22-,23-,24+,25+,26-,27+,28+,29-,30+,32-,33+,34-,35+,36-,38+,39-,40-,41-/m1/s1 CH$LINK: CAS 80214-83-1 CH$LINK: INCHIKEY RXZBMPWDPOLZGW-XMRMVWPWSA-N +CH$LINK: ChemOnt CHEMONTID:0000011; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbohydrates and carbohydrate conjugates AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013455.txt b/BAFG/MSBNK-BAFG-CSL23111013455.txt index bca8a59d262..8566be5e01f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013455.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013455.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[C@@H]1[C@@]([C@@H]([C@H](/C(=N/OCOCCOC)/[C@@H](C[C@@]([C@@H]([C@H] CH$IUPAC: InChI=1S/C41H76N2O15/c1-15-29-41(10,49)34(45)24(4)31(42-53-21-52-17-16-50-13)22(2)19-39(8,48)36(58-38-32(44)28(43(11)12)18-23(3)54-38)25(5)33(26(6)37(47)56-29)57-30-20-40(9,51-14)35(46)27(7)55-30/h22-30,32-36,38,44-46,48-49H,15-21H2,1-14H3/b42-31+/t22-,23-,24+,25+,26-,27+,28+,29-,30+,32-,33+,34-,35+,36-,38+,39-,40-,41-/m1/s1 CH$LINK: CAS 80214-83-1 CH$LINK: INCHIKEY RXZBMPWDPOLZGW-XMRMVWPWSA-N +CH$LINK: ChemOnt CHEMONTID:0000011; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbohydrates and carbohydrate conjugates AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013456.txt b/BAFG/MSBNK-BAFG-CSL23111013456.txt index baf2b7daf1b..78282f21310 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013456.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013456.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@]2(O)C(=O CH$IUPAC: InChI=1S/C21H26O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-15,18,22,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1 CH$LINK: CAS 53-03-2 CH$LINK: INCHIKEY XOFYZVNMUHMLCC-ZPOLXVRWSA-N +CH$LINK: ChemOnt CHEMONTID:0001295; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Hydroxysteroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013457.txt b/BAFG/MSBNK-BAFG-CSL23111013457.txt index 1b2e4b06890..5266b9bd3ae 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013457.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013457.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@]2(O)C(=O CH$IUPAC: InChI=1S/C21H26O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-15,18,22,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1 CH$LINK: CAS 53-03-2 CH$LINK: INCHIKEY XOFYZVNMUHMLCC-ZPOLXVRWSA-N +CH$LINK: ChemOnt CHEMONTID:0001295; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Hydroxysteroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013458.txt b/BAFG/MSBNK-BAFG-CSL23111013458.txt index 9b28e9a30f2..aef32b5cd88 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013458.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013458.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@]2(O)C(=O CH$IUPAC: InChI=1S/C21H26O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-15,18,22,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1 CH$LINK: CAS 53-03-2 CH$LINK: INCHIKEY XOFYZVNMUHMLCC-ZPOLXVRWSA-N +CH$LINK: ChemOnt CHEMONTID:0001295; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Hydroxysteroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013459.txt b/BAFG/MSBNK-BAFG-CSL23111013459.txt index 6ecea74ad15..a0b911f9910 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013459.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013459.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@]2(O)C(=O CH$IUPAC: InChI=1S/C21H26O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-15,18,22,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1 CH$LINK: CAS 53-03-2 CH$LINK: INCHIKEY XOFYZVNMUHMLCC-ZPOLXVRWSA-N +CH$LINK: ChemOnt CHEMONTID:0001295; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Hydroxysteroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013460.txt b/BAFG/MSBNK-BAFG-CSL23111013460.txt index 8f7f0b31648..78a57c46240 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013460.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013460.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@]2(O)C(=O CH$IUPAC: InChI=1S/C21H26O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-15,18,22,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1 CH$LINK: CAS 53-03-2 CH$LINK: INCHIKEY XOFYZVNMUHMLCC-ZPOLXVRWSA-N +CH$LINK: ChemOnt CHEMONTID:0001295; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Hydroxysteroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013461.txt b/BAFG/MSBNK-BAFG-CSL23111013461.txt index a61eb089728..62027d51d83 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013461.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013461.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@]2(O)C(=O CH$IUPAC: InChI=1S/C21H26O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-15,18,22,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1 CH$LINK: CAS 53-03-2 CH$LINK: INCHIKEY XOFYZVNMUHMLCC-ZPOLXVRWSA-N +CH$LINK: ChemOnt CHEMONTID:0001295; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Hydroxysteroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013462.txt b/BAFG/MSBNK-BAFG-CSL23111013462.txt index c60fa37b890..ed057270847 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013462.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013462.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@]2(O)C(=O CH$IUPAC: InChI=1S/C21H26O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-15,18,22,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1 CH$LINK: CAS 53-03-2 CH$LINK: INCHIKEY XOFYZVNMUHMLCC-ZPOLXVRWSA-N +CH$LINK: ChemOnt CHEMONTID:0001295; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Hydroxysteroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013463.txt b/BAFG/MSBNK-BAFG-CSL23111013463.txt index 36cdb3ba03e..d660cce8466 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013463.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013463.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@]2(O)C(=O CH$IUPAC: InChI=1S/C21H26O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-15,18,22,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1 CH$LINK: CAS 53-03-2 CH$LINK: INCHIKEY XOFYZVNMUHMLCC-ZPOLXVRWSA-N +CH$LINK: ChemOnt CHEMONTID:0001295; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Hydroxysteroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013464.txt b/BAFG/MSBNK-BAFG-CSL23111013464.txt index f47ae0fba39..f7fd757d3f3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013464.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013464.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@]2(O)C(=O CH$IUPAC: InChI=1S/C21H26O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-15,18,22,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1 CH$LINK: CAS 53-03-2 CH$LINK: INCHIKEY XOFYZVNMUHMLCC-ZPOLXVRWSA-N +CH$LINK: ChemOnt CHEMONTID:0001295; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Hydroxysteroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013465.txt b/BAFG/MSBNK-BAFG-CSL23111013465.txt index 1e595fd40fc..98161171ea7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013465.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013465.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@]2(O)C(=O CH$IUPAC: InChI=1S/C21H26O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-15,18,22,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1 CH$LINK: CAS 53-03-2 CH$LINK: INCHIKEY XOFYZVNMUHMLCC-ZPOLXVRWSA-N +CH$LINK: ChemOnt CHEMONTID:0001295; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Hydroxysteroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013466.txt b/BAFG/MSBNK-BAFG-CSL23111013466.txt index a93e7c92d11..2a27055ea9a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013466.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013466.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@]2(O)C(=O CH$IUPAC: InChI=1S/C21H26O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-15,18,22,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1 CH$LINK: CAS 53-03-2 CH$LINK: INCHIKEY XOFYZVNMUHMLCC-ZPOLXVRWSA-N +CH$LINK: ChemOnt CHEMONTID:0001295; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Hydroxysteroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013467.txt b/BAFG/MSBNK-BAFG-CSL23111013467.txt index 040ced86856..3c8210af1a0 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013467.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013467.txt @@ -15,6 +15,7 @@ CH$SMILES: C(C(CO)([N+](=O)[O-])Br)O CH$IUPAC: InChI=1S/C3H6BrNO4/c4-3(1-6,2-7)5(8)9/h6-7H,1-2H2 CH$LINK: CAS 52-51-7 CH$LINK: INCHIKEY LVDKZNITIUWNER-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001152; Organic compounds; Organic 1,3-dipolar compounds; Allyl-type 1,3-dipolar organic compounds; Organic nitro compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013468.txt b/BAFG/MSBNK-BAFG-CSL23111013468.txt index a9399686555..d9c28b57b97 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013468.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013468.txt @@ -15,6 +15,7 @@ CH$SMILES: C(C(CO)([N+](=O)[O-])Br)O CH$IUPAC: InChI=1S/C3H6BrNO4/c4-3(1-6,2-7)5(8)9/h6-7H,1-2H2 CH$LINK: CAS 52-51-7 CH$LINK: INCHIKEY LVDKZNITIUWNER-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001152; Organic compounds; Organic 1,3-dipolar compounds; Allyl-type 1,3-dipolar organic compounds; Organic nitro compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013469.txt b/BAFG/MSBNK-BAFG-CSL23111013469.txt index f5cae978f07..22cc23c815c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013469.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013469.txt @@ -15,6 +15,7 @@ CH$SMILES: C(C(CO)([N+](=O)[O-])Br)O CH$IUPAC: InChI=1S/C3H6BrNO4/c4-3(1-6,2-7)5(8)9/h6-7H,1-2H2 CH$LINK: CAS 52-51-7 CH$LINK: INCHIKEY LVDKZNITIUWNER-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001152; Organic compounds; Organic 1,3-dipolar compounds; Allyl-type 1,3-dipolar organic compounds; Organic nitro compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013470.txt b/BAFG/MSBNK-BAFG-CSL23111013470.txt index 058ca7de923..5151c0946c0 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013470.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013470.txt @@ -15,6 +15,7 @@ CH$SMILES: C(C(CO)([N+](=O)[O-])Br)O CH$IUPAC: InChI=1S/C3H6BrNO4/c4-3(1-6,2-7)5(8)9/h6-7H,1-2H2 CH$LINK: CAS 52-51-7 CH$LINK: INCHIKEY LVDKZNITIUWNER-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001152; Organic compounds; Organic 1,3-dipolar compounds; Allyl-type 1,3-dipolar organic compounds; Organic nitro compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013471.txt b/BAFG/MSBNK-BAFG-CSL23111013471.txt index 6c22ea72de5..0a5b6c0e285 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013471.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013471.txt @@ -15,6 +15,7 @@ CH$SMILES: C(C(CO)([N+](=O)[O-])Br)O CH$IUPAC: InChI=1S/C3H6BrNO4/c4-3(1-6,2-7)5(8)9/h6-7H,1-2H2 CH$LINK: CAS 52-51-7 CH$LINK: INCHIKEY LVDKZNITIUWNER-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001152; Organic compounds; Organic 1,3-dipolar compounds; Allyl-type 1,3-dipolar organic compounds; Organic nitro compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013472.txt b/BAFG/MSBNK-BAFG-CSL23111013472.txt index 2a8e4707f19..c65e7669c02 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013472.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013472.txt @@ -15,6 +15,7 @@ CH$SMILES: C(C(CO)([N+](=O)[O-])Br)O CH$IUPAC: InChI=1S/C3H6BrNO4/c4-3(1-6,2-7)5(8)9/h6-7H,1-2H2 CH$LINK: CAS 52-51-7 CH$LINK: INCHIKEY LVDKZNITIUWNER-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001152; Organic compounds; Organic 1,3-dipolar compounds; Allyl-type 1,3-dipolar organic compounds; Organic nitro compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013473.txt b/BAFG/MSBNK-BAFG-CSL23111013473.txt index 8369b53e1f4..1d5279272a2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013473.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013473.txt @@ -15,6 +15,7 @@ CH$SMILES: C(C(CO)([N+](=O)[O-])Br)O CH$IUPAC: InChI=1S/C3H6BrNO4/c4-3(1-6,2-7)5(8)9/h6-7H,1-2H2 CH$LINK: CAS 52-51-7 CH$LINK: INCHIKEY LVDKZNITIUWNER-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001152; Organic compounds; Organic 1,3-dipolar compounds; Allyl-type 1,3-dipolar organic compounds; Organic nitro compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013474.txt b/BAFG/MSBNK-BAFG-CSL23111013474.txt index 28e35e02117..63c3804f3d3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013474.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013474.txt @@ -15,6 +15,7 @@ CH$SMILES: C(C(CO)([N+](=O)[O-])Br)O CH$IUPAC: InChI=1S/C3H6BrNO4/c4-3(1-6,2-7)5(8)9/h6-7H,1-2H2 CH$LINK: CAS 52-51-7 CH$LINK: INCHIKEY LVDKZNITIUWNER-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001152; Organic compounds; Organic 1,3-dipolar compounds; Allyl-type 1,3-dipolar organic compounds; Organic nitro compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013475.txt b/BAFG/MSBNK-BAFG-CSL23111013475.txt index f2e632cdf66..3023fee0e3c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013475.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013475.txt @@ -15,6 +15,7 @@ CH$SMILES: C(C(CO)([N+](=O)[O-])Br)O CH$IUPAC: InChI=1S/C3H6BrNO4/c4-3(1-6,2-7)5(8)9/h6-7H,1-2H2 CH$LINK: CAS 52-51-7 CH$LINK: INCHIKEY LVDKZNITIUWNER-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001152; Organic compounds; Organic 1,3-dipolar compounds; Allyl-type 1,3-dipolar organic compounds; Organic nitro compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013476.txt b/BAFG/MSBNK-BAFG-CSL23111013476.txt index cda9a3bcc19..c624779ae5b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013476.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013476.txt @@ -15,6 +15,7 @@ CH$SMILES: C(C(CO)([N+](=O)[O-])Br)O CH$IUPAC: InChI=1S/C3H6BrNO4/c4-3(1-6,2-7)5(8)9/h6-7H,1-2H2 CH$LINK: CAS 52-51-7 CH$LINK: INCHIKEY LVDKZNITIUWNER-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001152; Organic compounds; Organic 1,3-dipolar compounds; Allyl-type 1,3-dipolar organic compounds; Organic nitro compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013477.txt b/BAFG/MSBNK-BAFG-CSL23111013477.txt index 1320ef9d8c7..69ea6028e79 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013477.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013477.txt @@ -15,6 +15,7 @@ CH$SMILES: C(C(CO)([N+](=O)[O-])Br)O CH$IUPAC: InChI=1S/C3H6BrNO4/c4-3(1-6,2-7)5(8)9/h6-7H,1-2H2 CH$LINK: CAS 52-51-7 CH$LINK: INCHIKEY LVDKZNITIUWNER-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001152; Organic compounds; Organic 1,3-dipolar compounds; Allyl-type 1,3-dipolar organic compounds; Organic nitro compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013478.txt b/BAFG/MSBNK-BAFG-CSL23111013478.txt index 14a6f5c333e..e3bdd6c0722 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013478.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013478.txt @@ -15,6 +15,7 @@ CH$SMILES: C(C(CO)([N+](=O)[O-])Br)O CH$IUPAC: InChI=1S/C3H6BrNO4/c4-3(1-6,2-7)5(8)9/h6-7H,1-2H2 CH$LINK: CAS 52-51-7 CH$LINK: INCHIKEY LVDKZNITIUWNER-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001152; Organic compounds; Organic 1,3-dipolar compounds; Allyl-type 1,3-dipolar organic compounds; Organic nitro compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013479.txt b/BAFG/MSBNK-BAFG-CSL23111013479.txt index a838278b1eb..460a2961f1a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013479.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013479.txt @@ -15,6 +15,7 @@ CH$SMILES: C(C(CO)([N+](=O)[O-])Br)O CH$IUPAC: InChI=1S/C3H6BrNO4/c4-3(1-6,2-7)5(8)9/h6-7H,1-2H2 CH$LINK: CAS 52-51-7 CH$LINK: INCHIKEY LVDKZNITIUWNER-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001152; Organic compounds; Organic 1,3-dipolar compounds; Allyl-type 1,3-dipolar organic compounds; Organic nitro compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013480.txt b/BAFG/MSBNK-BAFG-CSL23111013480.txt index 56d86f85d1e..e98f00c1366 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013480.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013480.txt @@ -15,6 +15,7 @@ CH$SMILES: C(C(CO)([N+](=O)[O-])Br)O CH$IUPAC: InChI=1S/C3H6BrNO4/c4-3(1-6,2-7)5(8)9/h6-7H,1-2H2 CH$LINK: CAS 52-51-7 CH$LINK: INCHIKEY LVDKZNITIUWNER-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001152; Organic compounds; Organic 1,3-dipolar compounds; Allyl-type 1,3-dipolar organic compounds; Organic nitro compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013481.txt b/BAFG/MSBNK-BAFG-CSL23111013481.txt index 7fa063d3edf..c0395b87b92 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013481.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013481.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=NC(=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)N)OC CH$IUPAC: InChI=1S/C12H14N4O4S/c1-19-11-7-10(14-12(15-11)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16) CH$LINK: CAS 122-11-2 CH$LINK: INCHIKEY ZZORFUFYDOWNEF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013482.txt b/BAFG/MSBNK-BAFG-CSL23111013482.txt index 63d92814c27..9b7758f3ca7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013482.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013482.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=NC(=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)N)OC CH$IUPAC: InChI=1S/C12H14N4O4S/c1-19-11-7-10(14-12(15-11)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16) CH$LINK: CAS 122-11-2 CH$LINK: INCHIKEY ZZORFUFYDOWNEF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013483.txt b/BAFG/MSBNK-BAFG-CSL23111013483.txt index 7b63ff48915..cb00c2b2102 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013483.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013483.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=NC(=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)N)OC CH$IUPAC: InChI=1S/C12H14N4O4S/c1-19-11-7-10(14-12(15-11)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16) CH$LINK: CAS 122-11-2 CH$LINK: INCHIKEY ZZORFUFYDOWNEF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013484.txt b/BAFG/MSBNK-BAFG-CSL23111013484.txt index dc68f55b406..1ecc3080101 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013484.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013484.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=NC(=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)N)OC CH$IUPAC: InChI=1S/C12H14N4O4S/c1-19-11-7-10(14-12(15-11)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16) CH$LINK: CAS 122-11-2 CH$LINK: INCHIKEY ZZORFUFYDOWNEF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013485.txt b/BAFG/MSBNK-BAFG-CSL23111013485.txt index 72e76f13226..79998fe93f8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013485.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013485.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=NC(=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)N)OC CH$IUPAC: InChI=1S/C12H14N4O4S/c1-19-11-7-10(14-12(15-11)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16) CH$LINK: CAS 122-11-2 CH$LINK: INCHIKEY ZZORFUFYDOWNEF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013486.txt b/BAFG/MSBNK-BAFG-CSL23111013486.txt index c9bb8d2316f..28487397e42 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013486.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013486.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=NC(=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)N)OC CH$IUPAC: InChI=1S/C12H14N4O4S/c1-19-11-7-10(14-12(15-11)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16) CH$LINK: CAS 122-11-2 CH$LINK: INCHIKEY ZZORFUFYDOWNEF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013487.txt b/BAFG/MSBNK-BAFG-CSL23111013487.txt index 13bd00e3047..a66dc0ca6a7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013487.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013487.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=NC(=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)N)OC CH$IUPAC: InChI=1S/C12H14N4O4S/c1-19-11-7-10(14-12(15-11)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16) CH$LINK: CAS 122-11-2 CH$LINK: INCHIKEY ZZORFUFYDOWNEF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013488.txt b/BAFG/MSBNK-BAFG-CSL23111013488.txt index 72f5b213276..efd88d5db1f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013488.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013488.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=NC(=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)N)OC CH$IUPAC: InChI=1S/C12H14N4O4S/c1-19-11-7-10(14-12(15-11)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16) CH$LINK: CAS 122-11-2 CH$LINK: INCHIKEY ZZORFUFYDOWNEF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013489.txt b/BAFG/MSBNK-BAFG-CSL23111013489.txt index f363b3863fe..5fb73dcd3f3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013489.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013489.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=NC(=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)N)OC CH$IUPAC: InChI=1S/C12H14N4O4S/c1-19-11-7-10(14-12(15-11)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16) CH$LINK: CAS 122-11-2 CH$LINK: INCHIKEY ZZORFUFYDOWNEF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013490.txt b/BAFG/MSBNK-BAFG-CSL23111013490.txt index 5c425af9b02..26d40459402 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013490.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013490.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=NC(=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)N)OC CH$IUPAC: InChI=1S/C12H14N4O4S/c1-19-11-7-10(14-12(15-11)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16) CH$LINK: CAS 122-11-2 CH$LINK: INCHIKEY ZZORFUFYDOWNEF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013491.txt b/BAFG/MSBNK-BAFG-CSL23111013491.txt index 9ae2df53b56..a690dc0598f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013491.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013491.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=NC(=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)N)OC CH$IUPAC: InChI=1S/C12H14N4O4S/c1-19-11-7-10(14-12(15-11)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16) CH$LINK: CAS 122-11-2 CH$LINK: INCHIKEY ZZORFUFYDOWNEF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013492.txt b/BAFG/MSBNK-BAFG-CSL23111013492.txt index fb9bc232e1a..6ca3dd0c64b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013492.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013492.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=NC(=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)N)OC CH$IUPAC: InChI=1S/C12H14N4O4S/c1-19-11-7-10(14-12(15-11)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16) CH$LINK: CAS 122-11-2 CH$LINK: INCHIKEY ZZORFUFYDOWNEF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013493.txt b/BAFG/MSBNK-BAFG-CSL23111013493.txt index 6a028803c1b..47426e31b4b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013493.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013493.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=NC(=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)N)OC CH$IUPAC: InChI=1S/C12H14N4O4S/c1-19-11-7-10(14-12(15-11)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16) CH$LINK: CAS 122-11-2 CH$LINK: INCHIKEY ZZORFUFYDOWNEF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013494.txt b/BAFG/MSBNK-BAFG-CSL23111013494.txt index 77d7c61b04c..fffdc5cd60c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013494.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013494.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=NC(=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)N)OC CH$IUPAC: InChI=1S/C12H14N4O4S/c1-19-11-7-10(14-12(15-11)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16) CH$LINK: CAS 122-11-2 CH$LINK: INCHIKEY ZZORFUFYDOWNEF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013495.txt b/BAFG/MSBNK-BAFG-CSL23111013495.txt index f1dec5699a4..a2242fefac3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013495.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013495.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=NC(=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)N)OC CH$IUPAC: InChI=1S/C12H14N4O4S/c1-19-11-7-10(14-12(15-11)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16) CH$LINK: CAS 122-11-2 CH$LINK: INCHIKEY ZZORFUFYDOWNEF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013496.txt b/BAFG/MSBNK-BAFG-CSL23111013496.txt index 856757d1855..588c829b681 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013496.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013496.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=NC(=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)N)OC CH$IUPAC: InChI=1S/C12H14N4O4S/c1-19-11-7-10(14-12(15-11)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16) CH$LINK: CAS 122-11-2 CH$LINK: INCHIKEY ZZORFUFYDOWNEF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013497.txt b/BAFG/MSBNK-BAFG-CSL23111013497.txt index 3ea6cd7c788..d0b45d2e795 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013497.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013497.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1CC2C(CCC3(C2CCC3(C(=O)C)OC(=O)C)C)C4(C1=CC(=O)CC4)C CH$IUPAC: InChI=1S/C24H34O4/c1-14-12-18-19(22(4)9-6-17(27)13-21(14)22)7-10-23(5)20(18)8-11-24(23,15(2)25)28-16(3)26/h13-14,18-20H,6-12H2,1-5H3 CH$LINK: CAS 71-58-9 CH$LINK: INCHIKEY PSGAAPLEWMOORI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003569; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Pregnane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013498.txt b/BAFG/MSBNK-BAFG-CSL23111013498.txt index 60e7bec5244..57d784affd2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013498.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013498.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1CC2C(CCC3(C2CCC3(C(=O)C)OC(=O)C)C)C4(C1=CC(=O)CC4)C CH$IUPAC: InChI=1S/C24H34O4/c1-14-12-18-19(22(4)9-6-17(27)13-21(14)22)7-10-23(5)20(18)8-11-24(23,15(2)25)28-16(3)26/h13-14,18-20H,6-12H2,1-5H3 CH$LINK: CAS 71-58-9 CH$LINK: INCHIKEY PSGAAPLEWMOORI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003569; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Pregnane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013499.txt b/BAFG/MSBNK-BAFG-CSL23111013499.txt index a44cccab045..94ef976e4bb 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013499.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013499.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1CC2C(CCC3(C2CCC3(C(=O)C)OC(=O)C)C)C4(C1=CC(=O)CC4)C CH$IUPAC: InChI=1S/C24H34O4/c1-14-12-18-19(22(4)9-6-17(27)13-21(14)22)7-10-23(5)20(18)8-11-24(23,15(2)25)28-16(3)26/h13-14,18-20H,6-12H2,1-5H3 CH$LINK: CAS 71-58-9 CH$LINK: INCHIKEY PSGAAPLEWMOORI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003569; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Pregnane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013500.txt b/BAFG/MSBNK-BAFG-CSL23111013500.txt index 6692195eb0a..44b010dca09 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013500.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013500.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1CC2C(CCC3(C2CCC3(C(=O)C)OC(=O)C)C)C4(C1=CC(=O)CC4)C CH$IUPAC: InChI=1S/C24H34O4/c1-14-12-18-19(22(4)9-6-17(27)13-21(14)22)7-10-23(5)20(18)8-11-24(23,15(2)25)28-16(3)26/h13-14,18-20H,6-12H2,1-5H3 CH$LINK: CAS 71-58-9 CH$LINK: INCHIKEY PSGAAPLEWMOORI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003569; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Pregnane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013501.txt b/BAFG/MSBNK-BAFG-CSL23111013501.txt index 1a06e1b94b7..0c6a7db4ee2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013501.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013501.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1CC2C(CCC3(C2CCC3(C(=O)C)OC(=O)C)C)C4(C1=CC(=O)CC4)C CH$IUPAC: InChI=1S/C24H34O4/c1-14-12-18-19(22(4)9-6-17(27)13-21(14)22)7-10-23(5)20(18)8-11-24(23,15(2)25)28-16(3)26/h13-14,18-20H,6-12H2,1-5H3 CH$LINK: CAS 71-58-9 CH$LINK: INCHIKEY PSGAAPLEWMOORI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003569; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Pregnane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013502.txt b/BAFG/MSBNK-BAFG-CSL23111013502.txt index d4fe6939102..45fd2b05872 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013502.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013502.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1CC2C(CCC3(C2CCC3(C(=O)C)OC(=O)C)C)C4(C1=CC(=O)CC4)C CH$IUPAC: InChI=1S/C24H34O4/c1-14-12-18-19(22(4)9-6-17(27)13-21(14)22)7-10-23(5)20(18)8-11-24(23,15(2)25)28-16(3)26/h13-14,18-20H,6-12H2,1-5H3 CH$LINK: CAS 71-58-9 CH$LINK: INCHIKEY PSGAAPLEWMOORI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003569; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Pregnane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013503.txt b/BAFG/MSBNK-BAFG-CSL23111013503.txt index a3eb2eb24ae..09b10b77bba 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013503.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013503.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1CC2C(CCC3(C2CCC3(C(=O)C)OC(=O)C)C)C4(C1=CC(=O)CC4)C CH$IUPAC: InChI=1S/C24H34O4/c1-14-12-18-19(22(4)9-6-17(27)13-21(14)22)7-10-23(5)20(18)8-11-24(23,15(2)25)28-16(3)26/h13-14,18-20H,6-12H2,1-5H3 CH$LINK: CAS 71-58-9 CH$LINK: INCHIKEY PSGAAPLEWMOORI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003569; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Pregnane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013504.txt b/BAFG/MSBNK-BAFG-CSL23111013504.txt index e4d1cea01ea..ecc3ff9e549 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013504.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013504.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1CC2C(CCC3(C2CCC3(C(=O)C)OC(=O)C)C)C4(C1=CC(=O)CC4)C CH$IUPAC: InChI=1S/C24H34O4/c1-14-12-18-19(22(4)9-6-17(27)13-21(14)22)7-10-23(5)20(18)8-11-24(23,15(2)25)28-16(3)26/h13-14,18-20H,6-12H2,1-5H3 CH$LINK: CAS 71-58-9 CH$LINK: INCHIKEY PSGAAPLEWMOORI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003569; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Pregnane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013505.txt b/BAFG/MSBNK-BAFG-CSL23111013505.txt index 1d6d374dc21..d55a13045b5 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013505.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013505.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1CC2C(CCC3(C2CCC3(C(=O)C)OC(=O)C)C)C4(C1=CC(=O)CC4)C CH$IUPAC: InChI=1S/C24H34O4/c1-14-12-18-19(22(4)9-6-17(27)13-21(14)22)7-10-23(5)20(18)8-11-24(23,15(2)25)28-16(3)26/h13-14,18-20H,6-12H2,1-5H3 CH$LINK: CAS 71-58-9 CH$LINK: INCHIKEY PSGAAPLEWMOORI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003569; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Pregnane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013506.txt b/BAFG/MSBNK-BAFG-CSL23111013506.txt index f42ac13a9a9..9ad87aee6f2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013506.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013506.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1CC2C(CCC3(C2CCC3(C(=O)C)OC(=O)C)C)C4(C1=CC(=O)CC4)C CH$IUPAC: InChI=1S/C24H34O4/c1-14-12-18-19(22(4)9-6-17(27)13-21(14)22)7-10-23(5)20(18)8-11-24(23,15(2)25)28-16(3)26/h13-14,18-20H,6-12H2,1-5H3 CH$LINK: CAS 71-58-9 CH$LINK: INCHIKEY PSGAAPLEWMOORI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003569; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Pregnane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013507.txt b/BAFG/MSBNK-BAFG-CSL23111013507.txt index 02f164166bb..bc192fe5d4b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013507.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013507.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1CC2C(CCC3(C2CCC3(C(=O)C)OC(=O)C)C)C4(C1=CC(=O)CC4)C CH$IUPAC: InChI=1S/C24H34O4/c1-14-12-18-19(22(4)9-6-17(27)13-21(14)22)7-10-23(5)20(18)8-11-24(23,15(2)25)28-16(3)26/h13-14,18-20H,6-12H2,1-5H3 CH$LINK: CAS 71-58-9 CH$LINK: INCHIKEY PSGAAPLEWMOORI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003569; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Pregnane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013508.txt b/BAFG/MSBNK-BAFG-CSL23111013508.txt index 6cbfb3c0d40..efad3cfb24d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013508.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013508.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1CC2C(CCC3(C2CCC3(C(=O)C)OC(=O)C)C)C4(C1=CC(=O)CC4)C CH$IUPAC: InChI=1S/C24H34O4/c1-14-12-18-19(22(4)9-6-17(27)13-21(14)22)7-10-23(5)20(18)8-11-24(23,15(2)25)28-16(3)26/h13-14,18-20H,6-12H2,1-5H3 CH$LINK: CAS 71-58-9 CH$LINK: INCHIKEY PSGAAPLEWMOORI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003569; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Pregnane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013509.txt b/BAFG/MSBNK-BAFG-CSL23111013509.txt index 7b7d13ef1f8..602bf594599 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013509.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013509.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1CC2C(CCC3(C2CCC3(C(=O)C)OC(=O)C)C)C4(C1=CC(=O)CC4)C CH$IUPAC: InChI=1S/C24H34O4/c1-14-12-18-19(22(4)9-6-17(27)13-21(14)22)7-10-23(5)20(18)8-11-24(23,15(2)25)28-16(3)26/h13-14,18-20H,6-12H2,1-5H3 CH$LINK: CAS 71-58-9 CH$LINK: INCHIKEY PSGAAPLEWMOORI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003569; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Pregnane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013510.txt b/BAFG/MSBNK-BAFG-CSL23111013510.txt index 4fa8e54e107..9327cc06676 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013510.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013510.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1CC2C(CCC3(C2CCC3(C(=O)C)OC(=O)C)C)C4(C1=CC(=O)CC4)C CH$IUPAC: InChI=1S/C24H34O4/c1-14-12-18-19(22(4)9-6-17(27)13-21(14)22)7-10-23(5)20(18)8-11-24(23,15(2)25)28-16(3)26/h13-14,18-20H,6-12H2,1-5H3 CH$LINK: CAS 71-58-9 CH$LINK: INCHIKEY PSGAAPLEWMOORI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003569; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Pregnane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013511.txt b/BAFG/MSBNK-BAFG-CSL23111013511.txt index 99bc08a55aa..5b1eaeaaa8e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013511.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013511.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1CC2C(CCC3(C2CCC3(C(=O)C)OC(=O)C)C)C4(C1=CC(=O)CC4)C CH$IUPAC: InChI=1S/C24H34O4/c1-14-12-18-19(22(4)9-6-17(27)13-21(14)22)7-10-23(5)20(18)8-11-24(23,15(2)25)28-16(3)26/h13-14,18-20H,6-12H2,1-5H3 CH$LINK: CAS 71-58-9 CH$LINK: INCHIKEY PSGAAPLEWMOORI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003569; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Pregnane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013512.txt b/BAFG/MSBNK-BAFG-CSL23111013512.txt index 156a82ac4eb..ca8e84effe0 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013512.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013512.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1CC2C(CCC3(C2CCC3(C(=O)C)OC(=O)C)C)C4(C1=CC(=O)CC4)C CH$IUPAC: InChI=1S/C24H34O4/c1-14-12-18-19(22(4)9-6-17(27)13-21(14)22)7-10-23(5)20(18)8-11-24(23,15(2)25)28-16(3)26/h13-14,18-20H,6-12H2,1-5H3 CH$LINK: CAS 71-58-9 CH$LINK: INCHIKEY PSGAAPLEWMOORI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003569; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Pregnane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013513.txt b/BAFG/MSBNK-BAFG-CSL23111013513.txt index 22130a12552..d34955d1f58 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013513.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013513.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=NC(=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)N)OC CH$IUPAC: InChI=1S/C12H14N4O4S/c1-19-11-7-10(14-12(15-11)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16) CH$LINK: CAS 122-11-2 CH$LINK: INCHIKEY ZZORFUFYDOWNEF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013514.txt b/BAFG/MSBNK-BAFG-CSL23111013514.txt index 8b6f3e3717a..a4becadbc01 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013514.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013514.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=NC(=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)N)OC CH$IUPAC: InChI=1S/C12H14N4O4S/c1-19-11-7-10(14-12(15-11)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16) CH$LINK: CAS 122-11-2 CH$LINK: INCHIKEY ZZORFUFYDOWNEF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013515.txt b/BAFG/MSBNK-BAFG-CSL23111013515.txt index 8875a408942..b7b6ac4be8d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013515.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013515.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=NC(=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)N)OC CH$IUPAC: InChI=1S/C12H14N4O4S/c1-19-11-7-10(14-12(15-11)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16) CH$LINK: CAS 122-11-2 CH$LINK: INCHIKEY ZZORFUFYDOWNEF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013516.txt b/BAFG/MSBNK-BAFG-CSL23111013516.txt index 6075fad981d..5b813865616 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013516.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013516.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=NC(=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)N)OC CH$IUPAC: InChI=1S/C12H14N4O4S/c1-19-11-7-10(14-12(15-11)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16) CH$LINK: CAS 122-11-2 CH$LINK: INCHIKEY ZZORFUFYDOWNEF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013517.txt b/BAFG/MSBNK-BAFG-CSL23111013517.txt index dd92c6a11d0..31b1c101a7d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013517.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013517.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=NC(=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)N)OC CH$IUPAC: InChI=1S/C12H14N4O4S/c1-19-11-7-10(14-12(15-11)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16) CH$LINK: CAS 122-11-2 CH$LINK: INCHIKEY ZZORFUFYDOWNEF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013518.txt b/BAFG/MSBNK-BAFG-CSL23111013518.txt index 92aa7e4ddc2..83f34d2d95f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013518.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013518.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=NC(=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)N)OC CH$IUPAC: InChI=1S/C12H14N4O4S/c1-19-11-7-10(14-12(15-11)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16) CH$LINK: CAS 122-11-2 CH$LINK: INCHIKEY ZZORFUFYDOWNEF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013519.txt b/BAFG/MSBNK-BAFG-CSL23111013519.txt index eda7321bcd2..e331e226e6d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013519.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013519.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=NC(=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)N)OC CH$IUPAC: InChI=1S/C12H14N4O4S/c1-19-11-7-10(14-12(15-11)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16) CH$LINK: CAS 122-11-2 CH$LINK: INCHIKEY ZZORFUFYDOWNEF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013520.txt b/BAFG/MSBNK-BAFG-CSL23111013520.txt index 00fe21951e2..6da8e08e36e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013520.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013520.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=NC(=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)N)OC CH$IUPAC: InChI=1S/C12H14N4O4S/c1-19-11-7-10(14-12(15-11)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16) CH$LINK: CAS 122-11-2 CH$LINK: INCHIKEY ZZORFUFYDOWNEF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013521.txt b/BAFG/MSBNK-BAFG-CSL23111013521.txt index c84837ca518..bc5309a4acd 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013521.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013521.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=NC(=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)N)OC CH$IUPAC: InChI=1S/C12H14N4O4S/c1-19-11-7-10(14-12(15-11)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16) CH$LINK: CAS 122-11-2 CH$LINK: INCHIKEY ZZORFUFYDOWNEF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013522.txt b/BAFG/MSBNK-BAFG-CSL23111013522.txt index 33086e8dda9..7c2c245c7c2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013522.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013522.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=NC(=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)N)OC CH$IUPAC: InChI=1S/C12H14N4O4S/c1-19-11-7-10(14-12(15-11)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16) CH$LINK: CAS 122-11-2 CH$LINK: INCHIKEY ZZORFUFYDOWNEF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013523.txt b/BAFG/MSBNK-BAFG-CSL23111013523.txt index 5c0f6571388..49f1f213577 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013523.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013523.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=NC(=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)N)OC CH$IUPAC: InChI=1S/C12H14N4O4S/c1-19-11-7-10(14-12(15-11)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16) CH$LINK: CAS 122-11-2 CH$LINK: INCHIKEY ZZORFUFYDOWNEF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013524.txt b/BAFG/MSBNK-BAFG-CSL23111013524.txt index 01af1820ec6..68982257659 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013524.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013524.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=NC(=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)N)OC CH$IUPAC: InChI=1S/C12H14N4O4S/c1-19-11-7-10(14-12(15-11)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16) CH$LINK: CAS 122-11-2 CH$LINK: INCHIKEY ZZORFUFYDOWNEF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013525.txt b/BAFG/MSBNK-BAFG-CSL23111013525.txt index 039a17797df..14f7c56e410 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013525.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013525.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=NC(=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)N)OC CH$IUPAC: InChI=1S/C12H14N4O4S/c1-19-11-7-10(14-12(15-11)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16) CH$LINK: CAS 122-11-2 CH$LINK: INCHIKEY ZZORFUFYDOWNEF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013526.txt b/BAFG/MSBNK-BAFG-CSL23111013526.txt index 3c825bcd060..5ababd24b62 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013526.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013526.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=NC(=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)N)OC CH$IUPAC: InChI=1S/C12H14N4O4S/c1-19-11-7-10(14-12(15-11)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16) CH$LINK: CAS 122-11-2 CH$LINK: INCHIKEY ZZORFUFYDOWNEF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013527.txt b/BAFG/MSBNK-BAFG-CSL23111013527.txt index 126a1d391aa..8408c98451a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013527.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013527.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=NC(=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)N)OC CH$IUPAC: InChI=1S/C12H14N4O4S/c1-19-11-7-10(14-12(15-11)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16) CH$LINK: CAS 122-11-2 CH$LINK: INCHIKEY ZZORFUFYDOWNEF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013528.txt b/BAFG/MSBNK-BAFG-CSL23111013528.txt index 947c40ec26b..c496eee989f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013528.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013528.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=NC(=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)N)OC CH$IUPAC: InChI=1S/C12H14N4O4S/c1-19-11-7-10(14-12(15-11)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16) CH$LINK: CAS 122-11-2 CH$LINK: INCHIKEY ZZORFUFYDOWNEF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013529.txt b/BAFG/MSBNK-BAFG-CSL23111013529.txt index 8899d243cba..f2edc504032 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013529.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013529.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC2=C(C(=C1)O)C(=O)C3=C(C=C(C=C3C2=O)C(=O)O)O CH$IUPAC: InChI=1S/C15H8O6/c16-9-3-1-2-7-11(9)14(19)12-8(13(7)18)4-6(15(20)21)5-10(12)17/h1-5,16-17H,(H,20,21) CH$LINK: CAS 478-43-3 CH$LINK: INCHIKEY FCDLCPWAQCPTKC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001911; Organic compounds; Benzenoids; Anthracenes; Anthracenecarboxylic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013530.txt b/BAFG/MSBNK-BAFG-CSL23111013530.txt index 8954797a128..fb465cc9938 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013530.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013530.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC2=C(C(=C1)O)C(=O)C3=C(C=C(C=C3C2=O)C(=O)O)O CH$IUPAC: InChI=1S/C15H8O6/c16-9-3-1-2-7-11(9)14(19)12-8(13(7)18)4-6(15(20)21)5-10(12)17/h1-5,16-17H,(H,20,21) CH$LINK: CAS 478-43-3 CH$LINK: INCHIKEY FCDLCPWAQCPTKC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001911; Organic compounds; Benzenoids; Anthracenes; Anthracenecarboxylic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013531.txt b/BAFG/MSBNK-BAFG-CSL23111013531.txt index 5576d28bdfe..21cf4f1e8e1 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013531.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013531.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC2=C(C(=C1)O)C(=O)C3=C(C=C(C=C3C2=O)C(=O)O)O CH$IUPAC: InChI=1S/C15H8O6/c16-9-3-1-2-7-11(9)14(19)12-8(13(7)18)4-6(15(20)21)5-10(12)17/h1-5,16-17H,(H,20,21) CH$LINK: CAS 478-43-3 CH$LINK: INCHIKEY FCDLCPWAQCPTKC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001911; Organic compounds; Benzenoids; Anthracenes; Anthracenecarboxylic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013532.txt b/BAFG/MSBNK-BAFG-CSL23111013532.txt index 89fc61d5173..1397dd6ad2e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013532.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013532.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC2=C(C(=C1)O)C(=O)C3=C(C=C(C=C3C2=O)C(=O)O)O CH$IUPAC: InChI=1S/C15H8O6/c16-9-3-1-2-7-11(9)14(19)12-8(13(7)18)4-6(15(20)21)5-10(12)17/h1-5,16-17H,(H,20,21) CH$LINK: CAS 478-43-3 CH$LINK: INCHIKEY FCDLCPWAQCPTKC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001911; Organic compounds; Benzenoids; Anthracenes; Anthracenecarboxylic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013533.txt b/BAFG/MSBNK-BAFG-CSL23111013533.txt index c7ded639c2e..e35a41cde2b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013533.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013533.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC2=C(C(=C1)O)C(=O)C3=C(C=C(C=C3C2=O)C(=O)O)O CH$IUPAC: InChI=1S/C15H8O6/c16-9-3-1-2-7-11(9)14(19)12-8(13(7)18)4-6(15(20)21)5-10(12)17/h1-5,16-17H,(H,20,21) CH$LINK: CAS 478-43-3 CH$LINK: INCHIKEY FCDLCPWAQCPTKC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001911; Organic compounds; Benzenoids; Anthracenes; Anthracenecarboxylic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013534.txt b/BAFG/MSBNK-BAFG-CSL23111013534.txt index c3bbe6fdaf0..259d271336b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013534.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013534.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC2=C(C(=C1)O)C(=O)C3=C(C=C(C=C3C2=O)C(=O)O)O CH$IUPAC: InChI=1S/C15H8O6/c16-9-3-1-2-7-11(9)14(19)12-8(13(7)18)4-6(15(20)21)5-10(12)17/h1-5,16-17H,(H,20,21) CH$LINK: CAS 478-43-3 CH$LINK: INCHIKEY FCDLCPWAQCPTKC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001911; Organic compounds; Benzenoids; Anthracenes; Anthracenecarboxylic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013535.txt b/BAFG/MSBNK-BAFG-CSL23111013535.txt index d27b0ed2f76..ff9c701ac88 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013535.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013535.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC2=C(C(=C1)O)C(=O)C3=C(C=C(C=C3C2=O)C(=O)O)O CH$IUPAC: InChI=1S/C15H8O6/c16-9-3-1-2-7-11(9)14(19)12-8(13(7)18)4-6(15(20)21)5-10(12)17/h1-5,16-17H,(H,20,21) CH$LINK: CAS 478-43-3 CH$LINK: INCHIKEY FCDLCPWAQCPTKC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001911; Organic compounds; Benzenoids; Anthracenes; Anthracenecarboxylic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013536.txt b/BAFG/MSBNK-BAFG-CSL23111013536.txt index 2a926336b42..61b999f2a64 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013536.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013536.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC2=C(C(=C1)O)C(=O)C3=C(C=C(C=C3C2=O)C(=O)O)O CH$IUPAC: InChI=1S/C15H8O6/c16-9-3-1-2-7-11(9)14(19)12-8(13(7)18)4-6(15(20)21)5-10(12)17/h1-5,16-17H,(H,20,21) CH$LINK: CAS 478-43-3 CH$LINK: INCHIKEY FCDLCPWAQCPTKC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001911; Organic compounds; Benzenoids; Anthracenes; Anthracenecarboxylic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013537.txt b/BAFG/MSBNK-BAFG-CSL23111013537.txt index 6527fa08c35..b876593bb22 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013537.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013537.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC2=C(C(=C1)O)C(=O)C3=C(C=C(C=C3C2=O)C(=O)O)O CH$IUPAC: InChI=1S/C15H8O6/c16-9-3-1-2-7-11(9)14(19)12-8(13(7)18)4-6(15(20)21)5-10(12)17/h1-5,16-17H,(H,20,21) CH$LINK: CAS 478-43-3 CH$LINK: INCHIKEY FCDLCPWAQCPTKC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001911; Organic compounds; Benzenoids; Anthracenes; Anthracenecarboxylic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013538.txt b/BAFG/MSBNK-BAFG-CSL23111013538.txt index ed9b612d45a..18296badd80 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013538.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013538.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC2=C(C(=C1)O)C(=O)C3=C(C=C(C=C3C2=O)C(=O)O)O CH$IUPAC: InChI=1S/C15H8O6/c16-9-3-1-2-7-11(9)14(19)12-8(13(7)18)4-6(15(20)21)5-10(12)17/h1-5,16-17H,(H,20,21) CH$LINK: CAS 478-43-3 CH$LINK: INCHIKEY FCDLCPWAQCPTKC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001911; Organic compounds; Benzenoids; Anthracenes; Anthracenecarboxylic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013539.txt b/BAFG/MSBNK-BAFG-CSL23111013539.txt index 8569b4c26ad..064730f2781 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013539.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013539.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC2=C(C(=C1)O)C(=O)C3=C(C=C(C=C3C2=O)C(=O)O)O CH$IUPAC: InChI=1S/C15H8O6/c16-9-3-1-2-7-11(9)14(19)12-8(13(7)18)4-6(15(20)21)5-10(12)17/h1-5,16-17H,(H,20,21) CH$LINK: CAS 478-43-3 CH$LINK: INCHIKEY FCDLCPWAQCPTKC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001911; Organic compounds; Benzenoids; Anthracenes; Anthracenecarboxylic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013540.txt b/BAFG/MSBNK-BAFG-CSL23111013540.txt index 2546e911c36..84062ec0dfe 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013540.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013540.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC2=C(C(=C1)O)C(=O)C3=C(C=C(C=C3C2=O)C(=O)O)O CH$IUPAC: InChI=1S/C15H8O6/c16-9-3-1-2-7-11(9)14(19)12-8(13(7)18)4-6(15(20)21)5-10(12)17/h1-5,16-17H,(H,20,21) CH$LINK: CAS 478-43-3 CH$LINK: INCHIKEY FCDLCPWAQCPTKC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001911; Organic compounds; Benzenoids; Anthracenes; Anthracenecarboxylic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013541.txt b/BAFG/MSBNK-BAFG-CSL23111013541.txt index ceb39fca1cc..4f2ef69d5cd 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013541.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013541.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC2=C(C(=C1)O)C(=O)C3=C(C=C(C=C3C2=O)C(=O)O)O CH$IUPAC: InChI=1S/C15H8O6/c16-9-3-1-2-7-11(9)14(19)12-8(13(7)18)4-6(15(20)21)5-10(12)17/h1-5,16-17H,(H,20,21) CH$LINK: CAS 478-43-3 CH$LINK: INCHIKEY FCDLCPWAQCPTKC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001911; Organic compounds; Benzenoids; Anthracenes; Anthracenecarboxylic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013542.txt b/BAFG/MSBNK-BAFG-CSL23111013542.txt index ead0c169479..1f3dc5ecd27 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013542.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013542.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC2=C(C(=C1)O)C(=O)C3=C(C=C(C=C3C2=O)C(=O)O)O CH$IUPAC: InChI=1S/C15H8O6/c16-9-3-1-2-7-11(9)14(19)12-8(13(7)18)4-6(15(20)21)5-10(12)17/h1-5,16-17H,(H,20,21) CH$LINK: CAS 478-43-3 CH$LINK: INCHIKEY FCDLCPWAQCPTKC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001911; Organic compounds; Benzenoids; Anthracenes; Anthracenecarboxylic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013543.txt b/BAFG/MSBNK-BAFG-CSL23111013543.txt index f03ad020b06..1545263ba8e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013543.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013543.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC2=C(C(=C1)O)C(=O)C3=C(C=C(C=C3C2=O)C(=O)O)O CH$IUPAC: InChI=1S/C15H8O6/c16-9-3-1-2-7-11(9)14(19)12-8(13(7)18)4-6(15(20)21)5-10(12)17/h1-5,16-17H,(H,20,21) CH$LINK: CAS 478-43-3 CH$LINK: INCHIKEY FCDLCPWAQCPTKC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001911; Organic compounds; Benzenoids; Anthracenes; Anthracenecarboxylic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013544.txt b/BAFG/MSBNK-BAFG-CSL23111013544.txt index b32b1b3427d..14f7403e98f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013544.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013544.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC2=C(C(=C1)O)C(=O)C3=C(C=C(C=C3C2=O)C(=O)O)O CH$IUPAC: InChI=1S/C15H8O6/c16-9-3-1-2-7-11(9)14(19)12-8(13(7)18)4-6(15(20)21)5-10(12)17/h1-5,16-17H,(H,20,21) CH$LINK: CAS 478-43-3 CH$LINK: INCHIKEY FCDLCPWAQCPTKC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001911; Organic compounds; Benzenoids; Anthracenes; Anthracenecarboxylic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013565.txt b/BAFG/MSBNK-BAFG-CSL23111013565.txt index e47511ea046..2ad10aa9d38 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013565.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013565.txt @@ -14,6 +14,7 @@ CH$SMILES: CN1CCCC1=O CH$IUPAC: InChI=1S/C5H9NO/c1-6-4-2-3-5(6)7/h2-4H2,1H3 CH$LINK: CAS 872-50-4 CH$LINK: INCHIKEY SECXISVLQFMRJM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003449; Organic compounds; Organoheterocyclic compounds; Pyrrolidines; N-alkylpyrrolidines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013575.txt b/BAFG/MSBNK-BAFG-CSL23111013575.txt index 5a11fe3059c..3cbb80306d2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013575.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013575.txt @@ -13,6 +13,7 @@ CH$EXACT_MASS: 377.1991 CH$SMILES: CCC(CCC(C)O)COC(=O)C(=C(C1=CC=CC=C1)C2=CC=CC=C2)C#N CH$IUPAC: InChI=1S/C24H27NO3/c1-3-19(15-14-18(2)26)17-28-24(27)22(16-25)23(20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-13,18-19,26H,3,14-15,17H2,1-2H3 CH$LINK: INCHIKEY QOJGFAVCVCFMKL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013576.txt b/BAFG/MSBNK-BAFG-CSL23111013576.txt index 901cd2f66c4..d7b5aa9fdc9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013576.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013576.txt @@ -13,6 +13,7 @@ CH$EXACT_MASS: 377.1991 CH$SMILES: CCC(CCC(C)O)COC(=O)C(=C(C1=CC=CC=C1)C2=CC=CC=C2)C#N CH$IUPAC: InChI=1S/C24H27NO3/c1-3-19(15-14-18(2)26)17-28-24(27)22(16-25)23(20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-13,18-19,26H,3,14-15,17H2,1-2H3 CH$LINK: INCHIKEY QOJGFAVCVCFMKL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013577.txt b/BAFG/MSBNK-BAFG-CSL23111013577.txt index 2daaeacfd18..3b6f8778f48 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013577.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013577.txt @@ -13,6 +13,7 @@ CH$EXACT_MASS: 377.1991 CH$SMILES: CCC(CCC(C)O)COC(=O)C(=C(C1=CC=CC=C1)C2=CC=CC=C2)C#N CH$IUPAC: InChI=1S/C24H27NO3/c1-3-19(15-14-18(2)26)17-28-24(27)22(16-25)23(20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-13,18-19,26H,3,14-15,17H2,1-2H3 CH$LINK: INCHIKEY QOJGFAVCVCFMKL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013578.txt b/BAFG/MSBNK-BAFG-CSL23111013578.txt index 33d713718e1..2295381d10b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013578.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013578.txt @@ -13,6 +13,7 @@ CH$EXACT_MASS: 377.1991 CH$SMILES: CCC(CCC(C)O)COC(=O)C(=C(C1=CC=CC=C1)C2=CC=CC=C2)C#N CH$IUPAC: InChI=1S/C24H27NO3/c1-3-19(15-14-18(2)26)17-28-24(27)22(16-25)23(20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-13,18-19,26H,3,14-15,17H2,1-2H3 CH$LINK: INCHIKEY QOJGFAVCVCFMKL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013579.txt b/BAFG/MSBNK-BAFG-CSL23111013579.txt index f8bf10fe1b9..1ba801b539e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013579.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013579.txt @@ -13,6 +13,7 @@ CH$EXACT_MASS: 377.1991 CH$SMILES: CCC(CCC(C)O)COC(=O)C(=C(C1=CC=CC=C1)C2=CC=CC=C2)C#N CH$IUPAC: InChI=1S/C24H27NO3/c1-3-19(15-14-18(2)26)17-28-24(27)22(16-25)23(20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-13,18-19,26H,3,14-15,17H2,1-2H3 CH$LINK: INCHIKEY QOJGFAVCVCFMKL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013580.txt b/BAFG/MSBNK-BAFG-CSL23111013580.txt index e0e8e5a4062..b3aa034f128 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013580.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013580.txt @@ -13,6 +13,7 @@ CH$EXACT_MASS: 377.1991 CH$SMILES: CCC(CCC(C)O)COC(=O)C(=C(C1=CC=CC=C1)C2=CC=CC=C2)C#N CH$IUPAC: InChI=1S/C24H27NO3/c1-3-19(15-14-18(2)26)17-28-24(27)22(16-25)23(20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-13,18-19,26H,3,14-15,17H2,1-2H3 CH$LINK: INCHIKEY QOJGFAVCVCFMKL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013581.txt b/BAFG/MSBNK-BAFG-CSL23111013581.txt index 2cc2ca63d49..5479c25690e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013581.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013581.txt @@ -13,6 +13,7 @@ CH$EXACT_MASS: 377.1991 CH$SMILES: CCC(CCC(C)O)COC(=O)C(=C(C1=CC=CC=C1)C2=CC=CC=C2)C#N CH$IUPAC: InChI=1S/C24H27NO3/c1-3-19(15-14-18(2)26)17-28-24(27)22(16-25)23(20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-13,18-19,26H,3,14-15,17H2,1-2H3 CH$LINK: INCHIKEY QOJGFAVCVCFMKL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013582.txt b/BAFG/MSBNK-BAFG-CSL23111013582.txt index d24d0f7d04d..036be295fa4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013582.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013582.txt @@ -13,6 +13,7 @@ CH$EXACT_MASS: 377.1991 CH$SMILES: CCC(CCC(C)O)COC(=O)C(=C(C1=CC=CC=C1)C2=CC=CC=C2)C#N CH$IUPAC: InChI=1S/C24H27NO3/c1-3-19(15-14-18(2)26)17-28-24(27)22(16-25)23(20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-13,18-19,26H,3,14-15,17H2,1-2H3 CH$LINK: INCHIKEY QOJGFAVCVCFMKL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013583.txt b/BAFG/MSBNK-BAFG-CSL23111013583.txt index aeaa5cb7cc8..94183b4cbba 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013583.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013583.txt @@ -13,6 +13,7 @@ CH$EXACT_MASS: 377.1991 CH$SMILES: CCC(CCC(C)O)COC(=O)C(=C(C1=CC=CC=C1)C2=CC=CC=C2)C#N CH$IUPAC: InChI=1S/C24H27NO3/c1-3-19(15-14-18(2)26)17-28-24(27)22(16-25)23(20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-13,18-19,26H,3,14-15,17H2,1-2H3 CH$LINK: INCHIKEY QOJGFAVCVCFMKL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013584.txt b/BAFG/MSBNK-BAFG-CSL23111013584.txt index 042459ef865..31e8b15c9ab 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013584.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013584.txt @@ -13,6 +13,7 @@ CH$EXACT_MASS: 266.1518 CH$SMILES: Oc1ccccc1C(=O)OCC(CC)CCC(C)O CH$IUPAC: InChI=1S/C15H22O4/c1-3-12(9-8-11(2)16)10-19-15(18)13-6-4-5-7-14(13)17/h4-7,11-12,16-17H,3,8-10H2,1-2H3 CH$LINK: INCHIKEY GBHBFLJCRCERFT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013585.txt b/BAFG/MSBNK-BAFG-CSL23111013585.txt index 1524a5225fa..dd8d38e5d9e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013585.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013585.txt @@ -13,6 +13,7 @@ CH$EXACT_MASS: 266.1518 CH$SMILES: Oc1ccccc1C(=O)OCC(CC)CCC(C)O CH$IUPAC: InChI=1S/C15H22O4/c1-3-12(9-8-11(2)16)10-19-15(18)13-6-4-5-7-14(13)17/h4-7,11-12,16-17H,3,8-10H2,1-2H3 CH$LINK: INCHIKEY GBHBFLJCRCERFT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013586.txt b/BAFG/MSBNK-BAFG-CSL23111013586.txt index 951d1ccf279..11d7cc082b3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013586.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013586.txt @@ -13,6 +13,7 @@ CH$EXACT_MASS: 266.1518 CH$SMILES: Oc1ccccc1C(=O)OCC(CC)CCC(C)O CH$IUPAC: InChI=1S/C15H22O4/c1-3-12(9-8-11(2)16)10-19-15(18)13-6-4-5-7-14(13)17/h4-7,11-12,16-17H,3,8-10H2,1-2H3 CH$LINK: INCHIKEY GBHBFLJCRCERFT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013588.txt b/BAFG/MSBNK-BAFG-CSL23111013588.txt index 9e5d9a4e1ee..c31265c69c1 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013588.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013588.txt @@ -13,6 +13,7 @@ CH$EXACT_MASS: 266.1518 CH$SMILES: Oc1ccccc1C(=O)OCC(CC)CCC(C)O CH$IUPAC: InChI=1S/C15H22O4/c1-3-12(9-8-11(2)16)10-19-15(18)13-6-4-5-7-14(13)17/h4-7,11-12,16-17H,3,8-10H2,1-2H3 CH$LINK: INCHIKEY GBHBFLJCRCERFT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013589.txt b/BAFG/MSBNK-BAFG-CSL23111013589.txt index b99bab4c13b..6d809e7f735 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013589.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013589.txt @@ -13,6 +13,7 @@ CH$EXACT_MASS: 266.1518 CH$SMILES: Oc1ccccc1C(=O)OCC(CC)CCC(C)O CH$IUPAC: InChI=1S/C15H22O4/c1-3-12(9-8-11(2)16)10-19-15(18)13-6-4-5-7-14(13)17/h4-7,11-12,16-17H,3,8-10H2,1-2H3 CH$LINK: INCHIKEY GBHBFLJCRCERFT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013590.txt b/BAFG/MSBNK-BAFG-CSL23111013590.txt index aca66b62eed..a69f9c48dc4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013590.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013590.txt @@ -13,6 +13,7 @@ CH$EXACT_MASS: 266.1518 CH$SMILES: Oc1ccccc1C(=O)OCC(CC)CCC(C)O CH$IUPAC: InChI=1S/C15H22O4/c1-3-12(9-8-11(2)16)10-19-15(18)13-6-4-5-7-14(13)17/h4-7,11-12,16-17H,3,8-10H2,1-2H3 CH$LINK: INCHIKEY GBHBFLJCRCERFT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013591.txt b/BAFG/MSBNK-BAFG-CSL23111013591.txt index d1dc8ce9202..28614011cd3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013591.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013591.txt @@ -13,6 +13,7 @@ CH$EXACT_MASS: 266.1518 CH$SMILES: Oc1ccccc1C(=O)OCC(CC)CCC(C)O CH$IUPAC: InChI=1S/C15H22O4/c1-3-12(9-8-11(2)16)10-19-15(18)13-6-4-5-7-14(13)17/h4-7,11-12,16-17H,3,8-10H2,1-2H3 CH$LINK: INCHIKEY GBHBFLJCRCERFT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013592.txt b/BAFG/MSBNK-BAFG-CSL23111013592.txt index 64f85a022c8..abad66b730a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013592.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013592.txt @@ -13,6 +13,7 @@ CH$EXACT_MASS: 266.1518 CH$SMILES: Oc1ccccc1C(=O)OCC(CC)CCC(C)O CH$IUPAC: InChI=1S/C15H22O4/c1-3-12(9-8-11(2)16)10-19-15(18)13-6-4-5-7-14(13)17/h4-7,11-12,16-17H,3,8-10H2,1-2H3 CH$LINK: INCHIKEY GBHBFLJCRCERFT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013593.txt b/BAFG/MSBNK-BAFG-CSL23111013593.txt index 7ad6a6d5856..8fec68fd0ab 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013593.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013593.txt @@ -13,6 +13,7 @@ CH$EXACT_MASS: 266.1518 CH$SMILES: Oc1ccccc1C(=O)OCC(CC)CCC(C)O CH$IUPAC: InChI=1S/C15H22O4/c1-3-12(9-8-11(2)16)10-19-15(18)13-6-4-5-7-14(13)17/h4-7,11-12,16-17H,3,8-10H2,1-2H3 CH$LINK: INCHIKEY GBHBFLJCRCERFT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013594.txt b/BAFG/MSBNK-BAFG-CSL23111013594.txt index db5175aadb0..cbf61373e58 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013594.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013594.txt @@ -13,6 +13,7 @@ CH$EXACT_MASS: 266.1518 CH$SMILES: Oc1ccccc1C(=O)OCC(CC)CCC(C)O CH$IUPAC: InChI=1S/C15H22O4/c1-3-12(9-8-11(2)16)10-19-15(18)13-6-4-5-7-14(13)17/h4-7,11-12,16-17H,3,8-10H2,1-2H3 CH$LINK: INCHIKEY GBHBFLJCRCERFT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013595.txt b/BAFG/MSBNK-BAFG-CSL23111013595.txt index aa0b8d4bef1..544f6ea2932 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013595.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013595.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)C1=CC(=CC=C1)O CH$IUPAC: InChI=1S/C8H8O3/c1-11-8(10)6-3-2-4-7(9)5-6/h2-5,9H,1H3 CH$LINK: CAS 19438-10-9 CH$LINK: INCHIKEY YKUCHDXIBAQWSF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013596.txt b/BAFG/MSBNK-BAFG-CSL23111013596.txt index 4851f620895..88b6141476e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013596.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013596.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)C1=CC(=CC=C1)O CH$IUPAC: InChI=1S/C8H8O3/c1-11-8(10)6-3-2-4-7(9)5-6/h2-5,9H,1H3 CH$LINK: CAS 19438-10-9 CH$LINK: INCHIKEY YKUCHDXIBAQWSF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013597.txt b/BAFG/MSBNK-BAFG-CSL23111013597.txt index 64a6109c484..889398940d5 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013597.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013597.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)C1=CC(=CC=C1)O CH$IUPAC: InChI=1S/C8H8O3/c1-11-8(10)6-3-2-4-7(9)5-6/h2-5,9H,1H3 CH$LINK: CAS 19438-10-9 CH$LINK: INCHIKEY YKUCHDXIBAQWSF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013598.txt b/BAFG/MSBNK-BAFG-CSL23111013598.txt index c79f386e7be..f31346c22ac 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013598.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013598.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)C1=CC(=CC=C1)O CH$IUPAC: InChI=1S/C8H8O3/c1-11-8(10)6-3-2-4-7(9)5-6/h2-5,9H,1H3 CH$LINK: CAS 19438-10-9 CH$LINK: INCHIKEY YKUCHDXIBAQWSF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013599.txt b/BAFG/MSBNK-BAFG-CSL23111013599.txt index 786ba309fbc..1f50b3097c6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013599.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013599.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)C1=CC(=CC=C1)O CH$IUPAC: InChI=1S/C8H8O3/c1-11-8(10)6-3-2-4-7(9)5-6/h2-5,9H,1H3 CH$LINK: CAS 19438-10-9 CH$LINK: INCHIKEY YKUCHDXIBAQWSF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013600.txt b/BAFG/MSBNK-BAFG-CSL23111013600.txt index caf2aaf33d9..80901e2ba03 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013600.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013600.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)C1=CC(=CC=C1)O CH$IUPAC: InChI=1S/C8H8O3/c1-11-8(10)6-3-2-4-7(9)5-6/h2-5,9H,1H3 CH$LINK: CAS 19438-10-9 CH$LINK: INCHIKEY YKUCHDXIBAQWSF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013601.txt b/BAFG/MSBNK-BAFG-CSL23111013601.txt index bf232fa2906..7162fb22566 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013601.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013601.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)C1=CC(=CC=C1)O CH$IUPAC: InChI=1S/C8H8O3/c1-11-8(10)6-3-2-4-7(9)5-6/h2-5,9H,1H3 CH$LINK: CAS 19438-10-9 CH$LINK: INCHIKEY YKUCHDXIBAQWSF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013602.txt b/BAFG/MSBNK-BAFG-CSL23111013602.txt index 5e03467fb01..aeb93b48eb6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013602.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013602.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)C1=CC(=CC=C1)O CH$IUPAC: InChI=1S/C8H8O3/c1-11-8(10)6-3-2-4-7(9)5-6/h2-5,9H,1H3 CH$LINK: CAS 19438-10-9 CH$LINK: INCHIKEY YKUCHDXIBAQWSF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013603.txt b/BAFG/MSBNK-BAFG-CSL23111013603.txt index 171ca3c6efd..e20d77ec927 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013603.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013603.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)C1=CC(=CC=C1)O CH$IUPAC: InChI=1S/C8H8O3/c1-11-8(10)6-3-2-4-7(9)5-6/h2-5,9H,1H3 CH$LINK: CAS 19438-10-9 CH$LINK: INCHIKEY YKUCHDXIBAQWSF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013604.txt b/BAFG/MSBNK-BAFG-CSL23111013604.txt index f07b414b5b3..6b1d9176c9a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013604.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013604.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)C1=CC(=CC=C1)O CH$IUPAC: InChI=1S/C8H8O3/c1-11-8(10)6-3-2-4-7(9)5-6/h2-5,9H,1H3 CH$LINK: CAS 19438-10-9 CH$LINK: INCHIKEY YKUCHDXIBAQWSF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013605.txt b/BAFG/MSBNK-BAFG-CSL23111013605.txt index 7170d383347..316cf041379 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013605.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013605.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)C1=CC(=CC=C1)O CH$IUPAC: InChI=1S/C8H8O3/c1-11-8(10)6-3-2-4-7(9)5-6/h2-5,9H,1H3 CH$LINK: CAS 19438-10-9 CH$LINK: INCHIKEY YKUCHDXIBAQWSF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013606.txt b/BAFG/MSBNK-BAFG-CSL23111013606.txt index 10d8478d15f..e61f7186311 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013606.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013606.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)C1=CC(=CC=C1)O CH$IUPAC: InChI=1S/C8H8O3/c1-11-8(10)6-3-2-4-7(9)5-6/h2-5,9H,1H3 CH$LINK: CAS 19438-10-9 CH$LINK: INCHIKEY YKUCHDXIBAQWSF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013607.txt b/BAFG/MSBNK-BAFG-CSL23111013607.txt index cd70689e788..118cbce09a3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013607.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013607.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)C1=CC(=CC=C1)O CH$IUPAC: InChI=1S/C8H8O3/c1-11-8(10)6-3-2-4-7(9)5-6/h2-5,9H,1H3 CH$LINK: CAS 19438-10-9 CH$LINK: INCHIKEY YKUCHDXIBAQWSF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013608.txt b/BAFG/MSBNK-BAFG-CSL23111013608.txt index 0943429f85a..7e5531f0fb0 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013608.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013608.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)C1=CC(=CC=C1)O CH$IUPAC: InChI=1S/C8H8O3/c1-11-8(10)6-3-2-4-7(9)5-6/h2-5,9H,1H3 CH$LINK: CAS 19438-10-9 CH$LINK: INCHIKEY YKUCHDXIBAQWSF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013609.txt b/BAFG/MSBNK-BAFG-CSL23111013609.txt index 5481455590d..48a1c66d389 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013609.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013609.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)C1=CC(=CC=C1)O CH$IUPAC: InChI=1S/C8H8O3/c1-11-8(10)6-3-2-4-7(9)5-6/h2-5,9H,1H3 CH$LINK: CAS 19438-10-9 CH$LINK: INCHIKEY YKUCHDXIBAQWSF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013630.txt b/BAFG/MSBNK-BAFG-CSL23111013630.txt index 32205f6f399..7c39bbccdc5 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013630.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013630.txt @@ -15,6 +15,7 @@ CH$SMILES: CC12CCCC(C1CCC34C2CCC(C3)(C(=C)C4)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6) CH$IUPAC: InChI=1S/C38H60O18/c1-16-11-37-9-5-20-35(2,7-4-8-36(20,3)34(50)55-32-29(49)26(46)23(43)18(13-40)52-32)21(37)6-10-38(16,15-37)56-33-30(27(47)24(44)19(14-41)53-33)54-31-28(48)25(45)22(42)17(12-39)51-31/h17-33,39-49H,1,4-15H2,2-3H3 CH$LINK: CAS 57817-89-7 CH$LINK: INCHIKEY UEDUENGHJMELGK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002049; Organic compounds; Lipids and lipid-like molecules; Prenol lipids; Terpene glycosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013631.txt b/BAFG/MSBNK-BAFG-CSL23111013631.txt index 7ee10caf9cb..996295bf292 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013631.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013631.txt @@ -15,6 +15,7 @@ CH$SMILES: CC12CCCC(C1CCC34C2CCC(C3)(C(=C)C4)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6) CH$IUPAC: InChI=1S/C38H60O18/c1-16-11-37-9-5-20-35(2,7-4-8-36(20,3)34(50)55-32-29(49)26(46)23(43)18(13-40)52-32)21(37)6-10-38(16,15-37)56-33-30(27(47)24(44)19(14-41)53-33)54-31-28(48)25(45)22(42)17(12-39)51-31/h17-33,39-49H,1,4-15H2,2-3H3 CH$LINK: CAS 57817-89-7 CH$LINK: INCHIKEY UEDUENGHJMELGK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002049; Organic compounds; Lipids and lipid-like molecules; Prenol lipids; Terpene glycosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013632.txt b/BAFG/MSBNK-BAFG-CSL23111013632.txt index 8733c4d7a7e..f533cfb4893 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013632.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013632.txt @@ -15,6 +15,7 @@ CH$SMILES: CC12CCCC(C1CCC34C2CCC(C3)(C(=C)C4)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6) CH$IUPAC: InChI=1S/C38H60O18/c1-16-11-37-9-5-20-35(2,7-4-8-36(20,3)34(50)55-32-29(49)26(46)23(43)18(13-40)52-32)21(37)6-10-38(16,15-37)56-33-30(27(47)24(44)19(14-41)53-33)54-31-28(48)25(45)22(42)17(12-39)51-31/h17-33,39-49H,1,4-15H2,2-3H3 CH$LINK: CAS 57817-89-7 CH$LINK: INCHIKEY UEDUENGHJMELGK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002049; Organic compounds; Lipids and lipid-like molecules; Prenol lipids; Terpene glycosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013633.txt b/BAFG/MSBNK-BAFG-CSL23111013633.txt index 73511aba47b..3457972181f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013633.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013633.txt @@ -15,6 +15,7 @@ CH$SMILES: CC12CCCC(C1CCC34C2CCC(C3)(C(=C)C4)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6) CH$IUPAC: InChI=1S/C38H60O18/c1-16-11-37-9-5-20-35(2,7-4-8-36(20,3)34(50)55-32-29(49)26(46)23(43)18(13-40)52-32)21(37)6-10-38(16,15-37)56-33-30(27(47)24(44)19(14-41)53-33)54-31-28(48)25(45)22(42)17(12-39)51-31/h17-33,39-49H,1,4-15H2,2-3H3 CH$LINK: CAS 57817-89-7 CH$LINK: INCHIKEY UEDUENGHJMELGK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002049; Organic compounds; Lipids and lipid-like molecules; Prenol lipids; Terpene glycosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013634.txt b/BAFG/MSBNK-BAFG-CSL23111013634.txt index dc52d362c48..99c13155cd3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013634.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013634.txt @@ -15,6 +15,7 @@ CH$SMILES: CC12CCCC(C1CCC34C2CCC(C3)(C(=C)C4)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6) CH$IUPAC: InChI=1S/C38H60O18/c1-16-11-37-9-5-20-35(2,7-4-8-36(20,3)34(50)55-32-29(49)26(46)23(43)18(13-40)52-32)21(37)6-10-38(16,15-37)56-33-30(27(47)24(44)19(14-41)53-33)54-31-28(48)25(45)22(42)17(12-39)51-31/h17-33,39-49H,1,4-15H2,2-3H3 CH$LINK: CAS 57817-89-7 CH$LINK: INCHIKEY UEDUENGHJMELGK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002049; Organic compounds; Lipids and lipid-like molecules; Prenol lipids; Terpene glycosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013635.txt b/BAFG/MSBNK-BAFG-CSL23111013635.txt index 8cb87201fa7..28f4d07cc2e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013635.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013635.txt @@ -15,6 +15,7 @@ CH$SMILES: CC12CCCC(C1CCC34C2CCC(C3)(C(=C)C4)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6) CH$IUPAC: InChI=1S/C38H60O18/c1-16-11-37-9-5-20-35(2,7-4-8-36(20,3)34(50)55-32-29(49)26(46)23(43)18(13-40)52-32)21(37)6-10-38(16,15-37)56-33-30(27(47)24(44)19(14-41)53-33)54-31-28(48)25(45)22(42)17(12-39)51-31/h17-33,39-49H,1,4-15H2,2-3H3 CH$LINK: CAS 57817-89-7 CH$LINK: INCHIKEY UEDUENGHJMELGK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002049; Organic compounds; Lipids and lipid-like molecules; Prenol lipids; Terpene glycosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013636.txt b/BAFG/MSBNK-BAFG-CSL23111013636.txt index fc74b4a9ef1..3e5224d0865 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013636.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013636.txt @@ -15,6 +15,7 @@ CH$SMILES: CC12CCCC(C1CCC34C2CCC(C3)(C(=C)C4)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6) CH$IUPAC: InChI=1S/C38H60O18/c1-16-11-37-9-5-20-35(2,7-4-8-36(20,3)34(50)55-32-29(49)26(46)23(43)18(13-40)52-32)21(37)6-10-38(16,15-37)56-33-30(27(47)24(44)19(14-41)53-33)54-31-28(48)25(45)22(42)17(12-39)51-31/h17-33,39-49H,1,4-15H2,2-3H3 CH$LINK: CAS 57817-89-7 CH$LINK: INCHIKEY UEDUENGHJMELGK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002049; Organic compounds; Lipids and lipid-like molecules; Prenol lipids; Terpene glycosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013637.txt b/BAFG/MSBNK-BAFG-CSL23111013637.txt index 5a7534c62a7..6a6aa9e484b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013637.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013637.txt @@ -15,6 +15,7 @@ CH$SMILES: CC12CCCC(C1CCC34C2CCC(C3)(C(=C)C4)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6) CH$IUPAC: InChI=1S/C38H60O18/c1-16-11-37-9-5-20-35(2,7-4-8-36(20,3)34(50)55-32-29(49)26(46)23(43)18(13-40)52-32)21(37)6-10-38(16,15-37)56-33-30(27(47)24(44)19(14-41)53-33)54-31-28(48)25(45)22(42)17(12-39)51-31/h17-33,39-49H,1,4-15H2,2-3H3 CH$LINK: CAS 57817-89-7 CH$LINK: INCHIKEY UEDUENGHJMELGK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002049; Organic compounds; Lipids and lipid-like molecules; Prenol lipids; Terpene glycosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013638.txt b/BAFG/MSBNK-BAFG-CSL23111013638.txt index b5823d8a0af..7a14c985118 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013638.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013638.txt @@ -15,6 +15,7 @@ CH$SMILES: CC12CCCC(C1CCC34C2CCC(C3)(C(=C)C4)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6) CH$IUPAC: InChI=1S/C38H60O18/c1-16-11-37-9-5-20-35(2,7-4-8-36(20,3)34(50)55-32-29(49)26(46)23(43)18(13-40)52-32)21(37)6-10-38(16,15-37)56-33-30(27(47)24(44)19(14-41)53-33)54-31-28(48)25(45)22(42)17(12-39)51-31/h17-33,39-49H,1,4-15H2,2-3H3 CH$LINK: CAS 57817-89-7 CH$LINK: INCHIKEY UEDUENGHJMELGK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002049; Organic compounds; Lipids and lipid-like molecules; Prenol lipids; Terpene glycosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013639.txt b/BAFG/MSBNK-BAFG-CSL23111013639.txt index bad60cee3a4..f0b292cb8a9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013639.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013639.txt @@ -15,6 +15,7 @@ CH$SMILES: CC12CCCC(C1CCC34C2CCC(C3)(C(=C)C4)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6) CH$IUPAC: InChI=1S/C38H60O18/c1-16-11-37-9-5-20-35(2,7-4-8-36(20,3)34(50)55-32-29(49)26(46)23(43)18(13-40)52-32)21(37)6-10-38(16,15-37)56-33-30(27(47)24(44)19(14-41)53-33)54-31-28(48)25(45)22(42)17(12-39)51-31/h17-33,39-49H,1,4-15H2,2-3H3 CH$LINK: CAS 57817-89-7 CH$LINK: INCHIKEY UEDUENGHJMELGK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002049; Organic compounds; Lipids and lipid-like molecules; Prenol lipids; Terpene glycosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013640.txt b/BAFG/MSBNK-BAFG-CSL23111013640.txt index bf56cc6af08..9d46d46da1a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013640.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013640.txt @@ -15,6 +15,7 @@ CH$SMILES: CC12CCCC(C1CCC34C2CCC(C3)(C(=C)C4)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6) CH$IUPAC: InChI=1S/C38H60O18/c1-16-11-37-9-5-20-35(2,7-4-8-36(20,3)34(50)55-32-29(49)26(46)23(43)18(13-40)52-32)21(37)6-10-38(16,15-37)56-33-30(27(47)24(44)19(14-41)53-33)54-31-28(48)25(45)22(42)17(12-39)51-31/h17-33,39-49H,1,4-15H2,2-3H3 CH$LINK: CAS 57817-89-7 CH$LINK: INCHIKEY UEDUENGHJMELGK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002049; Organic compounds; Lipids and lipid-like molecules; Prenol lipids; Terpene glycosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013641.txt b/BAFG/MSBNK-BAFG-CSL23111013641.txt index e99f1a4e6bb..cc1f8bfd756 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013641.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013641.txt @@ -15,6 +15,7 @@ CH$SMILES: CC12CCCC(C1CCC34C2CCC(C3)(C(=C)C4)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6) CH$IUPAC: InChI=1S/C38H60O18/c1-16-11-37-9-5-20-35(2,7-4-8-36(20,3)34(50)55-32-29(49)26(46)23(43)18(13-40)52-32)21(37)6-10-38(16,15-37)56-33-30(27(47)24(44)19(14-41)53-33)54-31-28(48)25(45)22(42)17(12-39)51-31/h17-33,39-49H,1,4-15H2,2-3H3 CH$LINK: CAS 57817-89-7 CH$LINK: INCHIKEY UEDUENGHJMELGK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002049; Organic compounds; Lipids and lipid-like molecules; Prenol lipids; Terpene glycosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013642.txt b/BAFG/MSBNK-BAFG-CSL23111013642.txt index 05326019caf..62d8f15c9d5 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013642.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013642.txt @@ -15,6 +15,7 @@ CH$SMILES: CC12CCCC(C1CCC34C2CCC(C3)(C(=C)C4)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6) CH$IUPAC: InChI=1S/C38H60O18/c1-16-11-37-9-5-20-35(2,7-4-8-36(20,3)34(50)55-32-29(49)26(46)23(43)18(13-40)52-32)21(37)6-10-38(16,15-37)56-33-30(27(47)24(44)19(14-41)53-33)54-31-28(48)25(45)22(42)17(12-39)51-31/h17-33,39-49H,1,4-15H2,2-3H3 CH$LINK: CAS 57817-89-7 CH$LINK: INCHIKEY UEDUENGHJMELGK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002049; Organic compounds; Lipids and lipid-like molecules; Prenol lipids; Terpene glycosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013643.txt b/BAFG/MSBNK-BAFG-CSL23111013643.txt index 78b6cca7181..8bf4dbb8ced 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013643.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013643.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=C(C(=O)NC(=O)N1)F CH$IUPAC: InChI=1S/C4H3FN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9) CH$LINK: CAS 51-21-8 CH$LINK: INCHIKEY GHASVSINZRGABV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000075; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrimidines and pyrimidine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013644.txt b/BAFG/MSBNK-BAFG-CSL23111013644.txt index 2bd75ff3000..f9ca7451fdd 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013644.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013644.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=C(C(=O)NC(=O)N1)F CH$IUPAC: InChI=1S/C4H3FN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9) CH$LINK: CAS 51-21-8 CH$LINK: INCHIKEY GHASVSINZRGABV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000075; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrimidines and pyrimidine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013645.txt b/BAFG/MSBNK-BAFG-CSL23111013645.txt index 62d9bb58543..7fbdc7a27e7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013645.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013645.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=C(C(=O)NC(=O)N1)F CH$IUPAC: InChI=1S/C4H3FN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9) CH$LINK: CAS 51-21-8 CH$LINK: INCHIKEY GHASVSINZRGABV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000075; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrimidines and pyrimidine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013646.txt b/BAFG/MSBNK-BAFG-CSL23111013646.txt index 2afcefabc19..c4da5c8148d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013646.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013646.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=C(C(=O)NC(=O)N1)F CH$IUPAC: InChI=1S/C4H3FN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9) CH$LINK: CAS 51-21-8 CH$LINK: INCHIKEY GHASVSINZRGABV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000075; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrimidines and pyrimidine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013647.txt b/BAFG/MSBNK-BAFG-CSL23111013647.txt index 76850442346..4f70b2610d7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013647.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013647.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=C(C(=O)NC(=O)N1)F CH$IUPAC: InChI=1S/C4H3FN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9) CH$LINK: CAS 51-21-8 CH$LINK: INCHIKEY GHASVSINZRGABV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000075; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrimidines and pyrimidine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013648.txt b/BAFG/MSBNK-BAFG-CSL23111013648.txt index 47ae50a5e2b..fc79489d2c1 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013648.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013648.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=C(C(=O)NC(=O)N1)F CH$IUPAC: InChI=1S/C4H3FN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9) CH$LINK: CAS 51-21-8 CH$LINK: INCHIKEY GHASVSINZRGABV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000075; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrimidines and pyrimidine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013649.txt b/BAFG/MSBNK-BAFG-CSL23111013649.txt index 5926d9fe4d8..f5eb8c2994a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013649.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013649.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=C(C(=O)NC(=O)N1)F CH$IUPAC: InChI=1S/C4H3FN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9) CH$LINK: CAS 51-21-8 CH$LINK: INCHIKEY GHASVSINZRGABV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000075; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrimidines and pyrimidine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013650.txt b/BAFG/MSBNK-BAFG-CSL23111013650.txt index 44d680f6b6f..276f5194d5f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013650.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013650.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=C(C(=O)NC(=O)N1)F CH$IUPAC: InChI=1S/C4H3FN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9) CH$LINK: CAS 51-21-8 CH$LINK: INCHIKEY GHASVSINZRGABV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000075; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrimidines and pyrimidine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013651.txt b/BAFG/MSBNK-BAFG-CSL23111013651.txt index e6354cd4d2b..1916f12d193 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013651.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013651.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=C(C(=O)NC(=O)N1)F CH$IUPAC: InChI=1S/C4H3FN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9) CH$LINK: CAS 51-21-8 CH$LINK: INCHIKEY GHASVSINZRGABV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000075; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrimidines and pyrimidine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013652.txt b/BAFG/MSBNK-BAFG-CSL23111013652.txt index 90ef416c8d2..031f8b79ca8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013652.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013652.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=C(C(=O)NC(=O)N1)F CH$IUPAC: InChI=1S/C4H3FN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9) CH$LINK: CAS 51-21-8 CH$LINK: INCHIKEY GHASVSINZRGABV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000075; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrimidines and pyrimidine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013653.txt b/BAFG/MSBNK-BAFG-CSL23111013653.txt index ce5c2fc26a7..46ef2e01fdc 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013653.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013653.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=C(C(=O)NC(=O)N1)F CH$IUPAC: InChI=1S/C4H3FN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9) CH$LINK: CAS 51-21-8 CH$LINK: INCHIKEY GHASVSINZRGABV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000075; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrimidines and pyrimidine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013654.txt b/BAFG/MSBNK-BAFG-CSL23111013654.txt index 790c1e7f9ae..fd04fbf88e4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013654.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013654.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=C(C(=O)NC(=O)N1)F CH$IUPAC: InChI=1S/C4H3FN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9) CH$LINK: CAS 51-21-8 CH$LINK: INCHIKEY GHASVSINZRGABV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000075; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrimidines and pyrimidine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013655.txt b/BAFG/MSBNK-BAFG-CSL23111013655.txt index c80c27d7f5b..511add2b877 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013655.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013655.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=C(C(=O)NC(=O)N1)F CH$IUPAC: InChI=1S/C4H3FN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9) CH$LINK: CAS 51-21-8 CH$LINK: INCHIKEY GHASVSINZRGABV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000075; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrimidines and pyrimidine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013656.txt b/BAFG/MSBNK-BAFG-CSL23111013656.txt index ec4ef79ec4f..f69c44bf3d5 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013656.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013656.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=C(C(=O)NC(=O)N1)F CH$IUPAC: InChI=1S/C4H3FN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9) CH$LINK: CAS 51-21-8 CH$LINK: INCHIKEY GHASVSINZRGABV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000075; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrimidines and pyrimidine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013657.txt b/BAFG/MSBNK-BAFG-CSL23111013657.txt index d28cdad9d98..d00b00d0aac 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013657.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013657.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=C(C(=O)NC(=O)N1)F CH$IUPAC: InChI=1S/C4H3FN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9) CH$LINK: CAS 51-21-8 CH$LINK: INCHIKEY GHASVSINZRGABV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000075; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrimidines and pyrimidine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013658.txt b/BAFG/MSBNK-BAFG-CSL23111013658.txt index 78155b38ae4..8adb5c003f8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013658.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013658.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=C(C(=O)NC(=O)N1)F CH$IUPAC: InChI=1S/C4H3FN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9) CH$LINK: CAS 51-21-8 CH$LINK: INCHIKEY GHASVSINZRGABV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000075; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrimidines and pyrimidine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013659.txt b/BAFG/MSBNK-BAFG-CSL23111013659.txt index f25a81747e7..e6786dd434c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013659.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013659.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=NC2=C(N1C3C(C(C(O3)CO)O)O)N=C(N=C2N)F CH$IUPAC: InChI=1S/C10H12FN5O4/c11-10-14-7(12)4-8(15-10)16(2-13-4)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2,(H2,12,14,15) CH$LINK: CAS 21679-14-1 CH$LINK: INCHIKEY HBUBKKRHXORPQB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000479; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013660.txt b/BAFG/MSBNK-BAFG-CSL23111013660.txt index 8aeb4554064..23edaecc717 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013660.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013660.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=NC2=C(N1C3C(C(C(O3)CO)O)O)N=C(N=C2N)F CH$IUPAC: InChI=1S/C10H12FN5O4/c11-10-14-7(12)4-8(15-10)16(2-13-4)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2,(H2,12,14,15) CH$LINK: CAS 21679-14-1 CH$LINK: INCHIKEY HBUBKKRHXORPQB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000479; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013661.txt b/BAFG/MSBNK-BAFG-CSL23111013661.txt index 6a17bc0c12f..0cb4b15e2c3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013661.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013661.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=NC2=C(N1C3C(C(C(O3)CO)O)O)N=C(N=C2N)F CH$IUPAC: InChI=1S/C10H12FN5O4/c11-10-14-7(12)4-8(15-10)16(2-13-4)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2,(H2,12,14,15) CH$LINK: CAS 21679-14-1 CH$LINK: INCHIKEY HBUBKKRHXORPQB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000479; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013662.txt b/BAFG/MSBNK-BAFG-CSL23111013662.txt index 5b30f4235fd..7f7d32548ed 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013662.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013662.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=NC2=C(N1C3C(C(C(O3)CO)O)O)N=C(N=C2N)F CH$IUPAC: InChI=1S/C10H12FN5O4/c11-10-14-7(12)4-8(15-10)16(2-13-4)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2,(H2,12,14,15) CH$LINK: CAS 21679-14-1 CH$LINK: INCHIKEY HBUBKKRHXORPQB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000479; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013663.txt b/BAFG/MSBNK-BAFG-CSL23111013663.txt index 52855f1b82f..a50faafbc6d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013663.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013663.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=NC2=C(N1C3C(C(C(O3)CO)O)O)N=C(N=C2N)F CH$IUPAC: InChI=1S/C10H12FN5O4/c11-10-14-7(12)4-8(15-10)16(2-13-4)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2,(H2,12,14,15) CH$LINK: CAS 21679-14-1 CH$LINK: INCHIKEY HBUBKKRHXORPQB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000479; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013664.txt b/BAFG/MSBNK-BAFG-CSL23111013664.txt index 5bb3f7915cd..ee1dbec2d10 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013664.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013664.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=NC2=C(N1C3C(C(C(O3)CO)O)O)N=C(N=C2N)F CH$IUPAC: InChI=1S/C10H12FN5O4/c11-10-14-7(12)4-8(15-10)16(2-13-4)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2,(H2,12,14,15) CH$LINK: CAS 21679-14-1 CH$LINK: INCHIKEY HBUBKKRHXORPQB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000479; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013665.txt b/BAFG/MSBNK-BAFG-CSL23111013665.txt index 9b28a282468..7d60f5d49c5 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013665.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013665.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=NC2=C(N1C3C(C(C(O3)CO)O)O)N=C(N=C2N)F CH$IUPAC: InChI=1S/C10H12FN5O4/c11-10-14-7(12)4-8(15-10)16(2-13-4)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2,(H2,12,14,15) CH$LINK: CAS 21679-14-1 CH$LINK: INCHIKEY HBUBKKRHXORPQB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000479; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013666.txt b/BAFG/MSBNK-BAFG-CSL23111013666.txt index 4861d2d0aee..34a92092d6f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013666.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013666.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=NC2=C(N1C3C(C(C(O3)CO)O)O)N=C(N=C2N)F CH$IUPAC: InChI=1S/C10H12FN5O4/c11-10-14-7(12)4-8(15-10)16(2-13-4)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2,(H2,12,14,15) CH$LINK: CAS 21679-14-1 CH$LINK: INCHIKEY HBUBKKRHXORPQB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000479; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013667.txt b/BAFG/MSBNK-BAFG-CSL23111013667.txt index aeebd8f0afe..b81037a0eb9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013667.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013667.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=NC2=C(N1C3C(C(C(O3)CO)O)O)N=C(N=C2N)F CH$IUPAC: InChI=1S/C10H12FN5O4/c11-10-14-7(12)4-8(15-10)16(2-13-4)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2,(H2,12,14,15) CH$LINK: CAS 21679-14-1 CH$LINK: INCHIKEY HBUBKKRHXORPQB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000479; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013668.txt b/BAFG/MSBNK-BAFG-CSL23111013668.txt index dc04a832490..e114d9366c9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013668.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013668.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=NC2=C(N1C3C(C(C(O3)CO)O)O)N=C(N=C2N)F CH$IUPAC: InChI=1S/C10H12FN5O4/c11-10-14-7(12)4-8(15-10)16(2-13-4)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2,(H2,12,14,15) CH$LINK: CAS 21679-14-1 CH$LINK: INCHIKEY HBUBKKRHXORPQB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000479; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013669.txt b/BAFG/MSBNK-BAFG-CSL23111013669.txt index 190b8f0aec2..0ad1ba2292e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013669.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013669.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=CC=C1N)S(=O)(=O)NC2=NC=CS2 CH$IUPAC: InChI=1S/C9H9N3O2S2/c10-7-1-3-8(4-2-7)16(13,14)12-9-11-5-6-15-9/h1-6H,10H2,(H,11,12) CH$LINK: CAS 72-14-0 CH$LINK: INCHIKEY JNMRHUJNCSQMMB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013670.txt b/BAFG/MSBNK-BAFG-CSL23111013670.txt index b312cf3d6e3..8036a9c75e9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013670.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013670.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=CC=C1N)S(=O)(=O)NC2=NC=CS2 CH$IUPAC: InChI=1S/C9H9N3O2S2/c10-7-1-3-8(4-2-7)16(13,14)12-9-11-5-6-15-9/h1-6H,10H2,(H,11,12) CH$LINK: CAS 72-14-0 CH$LINK: INCHIKEY JNMRHUJNCSQMMB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013671.txt b/BAFG/MSBNK-BAFG-CSL23111013671.txt index eb1266914dc..19f39993f04 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013671.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013671.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=CC=C1N)S(=O)(=O)NC2=NC=CS2 CH$IUPAC: InChI=1S/C9H9N3O2S2/c10-7-1-3-8(4-2-7)16(13,14)12-9-11-5-6-15-9/h1-6H,10H2,(H,11,12) CH$LINK: CAS 72-14-0 CH$LINK: INCHIKEY JNMRHUJNCSQMMB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013672.txt b/BAFG/MSBNK-BAFG-CSL23111013672.txt index f7d64d5f851..0402a0f9594 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013672.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013672.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=CC=C1N)S(=O)(=O)NC2=NC=CS2 CH$IUPAC: InChI=1S/C9H9N3O2S2/c10-7-1-3-8(4-2-7)16(13,14)12-9-11-5-6-15-9/h1-6H,10H2,(H,11,12) CH$LINK: CAS 72-14-0 CH$LINK: INCHIKEY JNMRHUJNCSQMMB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013673.txt b/BAFG/MSBNK-BAFG-CSL23111013673.txt index 87ad9017585..77720c8996f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013673.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013673.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=CC=C1N)S(=O)(=O)NC2=NC=CS2 CH$IUPAC: InChI=1S/C9H9N3O2S2/c10-7-1-3-8(4-2-7)16(13,14)12-9-11-5-6-15-9/h1-6H,10H2,(H,11,12) CH$LINK: CAS 72-14-0 CH$LINK: INCHIKEY JNMRHUJNCSQMMB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013674.txt b/BAFG/MSBNK-BAFG-CSL23111013674.txt index 140e5169042..8c5a3eae84c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013674.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013674.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=CC=C1N)S(=O)(=O)NC2=NC=CS2 CH$IUPAC: InChI=1S/C9H9N3O2S2/c10-7-1-3-8(4-2-7)16(13,14)12-9-11-5-6-15-9/h1-6H,10H2,(H,11,12) CH$LINK: CAS 72-14-0 CH$LINK: INCHIKEY JNMRHUJNCSQMMB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013675.txt b/BAFG/MSBNK-BAFG-CSL23111013675.txt index 09d9f7bdabc..e1e03f07fb7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013675.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013675.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=CC=C1N)S(=O)(=O)NC2=NC=CS2 CH$IUPAC: InChI=1S/C9H9N3O2S2/c10-7-1-3-8(4-2-7)16(13,14)12-9-11-5-6-15-9/h1-6H,10H2,(H,11,12) CH$LINK: CAS 72-14-0 CH$LINK: INCHIKEY JNMRHUJNCSQMMB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013676.txt b/BAFG/MSBNK-BAFG-CSL23111013676.txt index b3f08963540..5ade79e9073 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013676.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013676.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=CC=C1N)S(=O)(=O)NC2=NC=CS2 CH$IUPAC: InChI=1S/C9H9N3O2S2/c10-7-1-3-8(4-2-7)16(13,14)12-9-11-5-6-15-9/h1-6H,10H2,(H,11,12) CH$LINK: CAS 72-14-0 CH$LINK: INCHIKEY JNMRHUJNCSQMMB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013677.txt b/BAFG/MSBNK-BAFG-CSL23111013677.txt index 4d7339606d4..735e37b45d0 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013677.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013677.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=CC=C1N)S(=O)(=O)NC2=NC=CS2 CH$IUPAC: InChI=1S/C9H9N3O2S2/c10-7-1-3-8(4-2-7)16(13,14)12-9-11-5-6-15-9/h1-6H,10H2,(H,11,12) CH$LINK: CAS 72-14-0 CH$LINK: INCHIKEY JNMRHUJNCSQMMB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013678.txt b/BAFG/MSBNK-BAFG-CSL23111013678.txt index 417979a4ad5..88b3251364d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013678.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013678.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=CC=C1N)S(=O)(=O)NC2=NC=CS2 CH$IUPAC: InChI=1S/C9H9N3O2S2/c10-7-1-3-8(4-2-7)16(13,14)12-9-11-5-6-15-9/h1-6H,10H2,(H,11,12) CH$LINK: CAS 72-14-0 CH$LINK: INCHIKEY JNMRHUJNCSQMMB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013679.txt b/BAFG/MSBNK-BAFG-CSL23111013679.txt index 71bd7593890..3ba75362515 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013679.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013679.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=CC=C1N)S(=O)(=O)NC2=NC=CS2 CH$IUPAC: InChI=1S/C9H9N3O2S2/c10-7-1-3-8(4-2-7)16(13,14)12-9-11-5-6-15-9/h1-6H,10H2,(H,11,12) CH$LINK: CAS 72-14-0 CH$LINK: INCHIKEY JNMRHUJNCSQMMB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013680.txt b/BAFG/MSBNK-BAFG-CSL23111013680.txt index 946c3e22c68..2b3cd0317ae 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013680.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013680.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=CC=C1N)S(=O)(=O)NC2=NC=CS2 CH$IUPAC: InChI=1S/C9H9N3O2S2/c10-7-1-3-8(4-2-7)16(13,14)12-9-11-5-6-15-9/h1-6H,10H2,(H,11,12) CH$LINK: CAS 72-14-0 CH$LINK: INCHIKEY JNMRHUJNCSQMMB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013681.txt b/BAFG/MSBNK-BAFG-CSL23111013681.txt index 43f79e2abf9..78d9fe3459f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013681.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013681.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NCC(C1=CC=C(C=C1)NS(=O)(=O)C)O CH$IUPAC: InChI=1S/C12H20N2O3S/c1-9(2)13-8-12(15)10-4-6-11(7-5-10)14-18(3,16)17/h4-7,9,12-15H,8H2,1-3H3 CH$LINK: CAS 3930-20-9 CH$LINK: INCHIKEY ZBMZVLHSJCTVON-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000038; Organic compounds; Benzenoids; Benzene and substituted derivatives; Sulfanilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013682.txt b/BAFG/MSBNK-BAFG-CSL23111013682.txt index 146a4c59486..cba9a530112 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013682.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013682.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NCC(C1=CC=C(C=C1)NS(=O)(=O)C)O CH$IUPAC: InChI=1S/C12H20N2O3S/c1-9(2)13-8-12(15)10-4-6-11(7-5-10)14-18(3,16)17/h4-7,9,12-15H,8H2,1-3H3 CH$LINK: CAS 3930-20-9 CH$LINK: INCHIKEY ZBMZVLHSJCTVON-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000038; Organic compounds; Benzenoids; Benzene and substituted derivatives; Sulfanilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013683.txt b/BAFG/MSBNK-BAFG-CSL23111013683.txt index 5a165aae551..5388acb1cd4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013683.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013683.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NCC(C1=CC=C(C=C1)NS(=O)(=O)C)O CH$IUPAC: InChI=1S/C12H20N2O3S/c1-9(2)13-8-12(15)10-4-6-11(7-5-10)14-18(3,16)17/h4-7,9,12-15H,8H2,1-3H3 CH$LINK: CAS 3930-20-9 CH$LINK: INCHIKEY ZBMZVLHSJCTVON-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000038; Organic compounds; Benzenoids; Benzene and substituted derivatives; Sulfanilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013684.txt b/BAFG/MSBNK-BAFG-CSL23111013684.txt index a485c4c9ac7..118bfee6455 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013684.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013684.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NCC(C1=CC=C(C=C1)NS(=O)(=O)C)O CH$IUPAC: InChI=1S/C12H20N2O3S/c1-9(2)13-8-12(15)10-4-6-11(7-5-10)14-18(3,16)17/h4-7,9,12-15H,8H2,1-3H3 CH$LINK: CAS 3930-20-9 CH$LINK: INCHIKEY ZBMZVLHSJCTVON-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000038; Organic compounds; Benzenoids; Benzene and substituted derivatives; Sulfanilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013685.txt b/BAFG/MSBNK-BAFG-CSL23111013685.txt index c74d678b56a..d2c46df3890 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013685.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013685.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NCC(C1=CC=C(C=C1)NS(=O)(=O)C)O CH$IUPAC: InChI=1S/C12H20N2O3S/c1-9(2)13-8-12(15)10-4-6-11(7-5-10)14-18(3,16)17/h4-7,9,12-15H,8H2,1-3H3 CH$LINK: CAS 3930-20-9 CH$LINK: INCHIKEY ZBMZVLHSJCTVON-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000038; Organic compounds; Benzenoids; Benzene and substituted derivatives; Sulfanilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013686.txt b/BAFG/MSBNK-BAFG-CSL23111013686.txt index 5ad4027a56b..f7437600713 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013686.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013686.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NCC(C1=CC=C(C=C1)NS(=O)(=O)C)O CH$IUPAC: InChI=1S/C12H20N2O3S/c1-9(2)13-8-12(15)10-4-6-11(7-5-10)14-18(3,16)17/h4-7,9,12-15H,8H2,1-3H3 CH$LINK: CAS 3930-20-9 CH$LINK: INCHIKEY ZBMZVLHSJCTVON-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000038; Organic compounds; Benzenoids; Benzene and substituted derivatives; Sulfanilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013687.txt b/BAFG/MSBNK-BAFG-CSL23111013687.txt index 81327b03ee6..1587aebde25 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013687.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013687.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NCC(C1=CC=C(C=C1)NS(=O)(=O)C)O CH$IUPAC: InChI=1S/C12H20N2O3S/c1-9(2)13-8-12(15)10-4-6-11(7-5-10)14-18(3,16)17/h4-7,9,12-15H,8H2,1-3H3 CH$LINK: CAS 3930-20-9 CH$LINK: INCHIKEY ZBMZVLHSJCTVON-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000038; Organic compounds; Benzenoids; Benzene and substituted derivatives; Sulfanilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013688.txt b/BAFG/MSBNK-BAFG-CSL23111013688.txt index 4d06e8aa011..3fbd5146aa2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013688.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013688.txt @@ -15,6 +15,7 @@ CH$SMILES: C1COCCN1CCCS(=O)(=O)O CH$IUPAC: InChI=1S/C7H15NO4S/c9-13(10,11)7-1-2-8-3-5-12-6-4-8/h1-7H2,(H,9,10,11) CH$LINK: CAS 1132-61-2 CH$LINK: INCHIKEY DVLFYONBTKHTER-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000392; Organic compounds; Organoheterocyclic compounds; Oxazinanes; Morpholines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013689.txt b/BAFG/MSBNK-BAFG-CSL23111013689.txt index cada9952b62..eea8cedb6bd 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013689.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013689.txt @@ -15,6 +15,7 @@ CH$SMILES: C1COCCN1CCCS(=O)(=O)O CH$IUPAC: InChI=1S/C7H15NO4S/c9-13(10,11)7-1-2-8-3-5-12-6-4-8/h1-7H2,(H,9,10,11) CH$LINK: CAS 1132-61-2 CH$LINK: INCHIKEY DVLFYONBTKHTER-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000392; Organic compounds; Organoheterocyclic compounds; Oxazinanes; Morpholines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013690.txt b/BAFG/MSBNK-BAFG-CSL23111013690.txt index 50dcc2cb4ee..a38b23fa215 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013690.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013690.txt @@ -15,6 +15,7 @@ CH$SMILES: C1COCCN1CCCS(=O)(=O)O CH$IUPAC: InChI=1S/C7H15NO4S/c9-13(10,11)7-1-2-8-3-5-12-6-4-8/h1-7H2,(H,9,10,11) CH$LINK: CAS 1132-61-2 CH$LINK: INCHIKEY DVLFYONBTKHTER-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000392; Organic compounds; Organoheterocyclic compounds; Oxazinanes; Morpholines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013691.txt b/BAFG/MSBNK-BAFG-CSL23111013691.txt index 152aa913f7c..10be93ee27f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013691.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013691.txt @@ -15,6 +15,7 @@ CH$SMILES: C1COCCN1CCCS(=O)(=O)O CH$IUPAC: InChI=1S/C7H15NO4S/c9-13(10,11)7-1-2-8-3-5-12-6-4-8/h1-7H2,(H,9,10,11) CH$LINK: CAS 1132-61-2 CH$LINK: INCHIKEY DVLFYONBTKHTER-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000392; Organic compounds; Organoheterocyclic compounds; Oxazinanes; Morpholines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013692.txt b/BAFG/MSBNK-BAFG-CSL23111013692.txt index 490e1baf979..583f65469b1 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013692.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013692.txt @@ -15,6 +15,7 @@ CH$SMILES: C1COCCN1CCCS(=O)(=O)O CH$IUPAC: InChI=1S/C7H15NO4S/c9-13(10,11)7-1-2-8-3-5-12-6-4-8/h1-7H2,(H,9,10,11) CH$LINK: CAS 1132-61-2 CH$LINK: INCHIKEY DVLFYONBTKHTER-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000392; Organic compounds; Organoheterocyclic compounds; Oxazinanes; Morpholines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013693.txt b/BAFG/MSBNK-BAFG-CSL23111013693.txt index 5a9b717d6c7..7b70dd74112 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013693.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013693.txt @@ -15,6 +15,7 @@ CH$SMILES: C1COCCN1CCCS(=O)(=O)O CH$IUPAC: InChI=1S/C7H15NO4S/c9-13(10,11)7-1-2-8-3-5-12-6-4-8/h1-7H2,(H,9,10,11) CH$LINK: CAS 1132-61-2 CH$LINK: INCHIKEY DVLFYONBTKHTER-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000392; Organic compounds; Organoheterocyclic compounds; Oxazinanes; Morpholines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013694.txt b/BAFG/MSBNK-BAFG-CSL23111013694.txt index df75d5de543..6af4c1a4ea5 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013694.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013694.txt @@ -15,6 +15,7 @@ CH$SMILES: C1COCCN1CCCS(=O)(=O)O CH$IUPAC: InChI=1S/C7H15NO4S/c9-13(10,11)7-1-2-8-3-5-12-6-4-8/h1-7H2,(H,9,10,11) CH$LINK: CAS 1132-61-2 CH$LINK: INCHIKEY DVLFYONBTKHTER-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000392; Organic compounds; Organoheterocyclic compounds; Oxazinanes; Morpholines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013695.txt b/BAFG/MSBNK-BAFG-CSL23111013695.txt index 31ad9156d32..291677eee37 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013695.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013695.txt @@ -15,6 +15,7 @@ CH$SMILES: C1COCCN1CCCS(=O)(=O)O CH$IUPAC: InChI=1S/C7H15NO4S/c9-13(10,11)7-1-2-8-3-5-12-6-4-8/h1-7H2,(H,9,10,11) CH$LINK: CAS 1132-61-2 CH$LINK: INCHIKEY DVLFYONBTKHTER-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000392; Organic compounds; Organoheterocyclic compounds; Oxazinanes; Morpholines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013696.txt b/BAFG/MSBNK-BAFG-CSL23111013696.txt index 9f34703c2b1..2e903dd5c9d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013696.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013696.txt @@ -15,6 +15,7 @@ CH$SMILES: C1COCCN1CCCS(=O)(=O)O CH$IUPAC: InChI=1S/C7H15NO4S/c9-13(10,11)7-1-2-8-3-5-12-6-4-8/h1-7H2,(H,9,10,11) CH$LINK: CAS 1132-61-2 CH$LINK: INCHIKEY DVLFYONBTKHTER-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000392; Organic compounds; Organoheterocyclic compounds; Oxazinanes; Morpholines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013697.txt b/BAFG/MSBNK-BAFG-CSL23111013697.txt index 6054f0cd7ac..f2222b06c52 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013697.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013697.txt @@ -15,6 +15,7 @@ CH$SMILES: C1COCCN1CCCS(=O)(=O)O CH$IUPAC: InChI=1S/C7H15NO4S/c9-13(10,11)7-1-2-8-3-5-12-6-4-8/h1-7H2,(H,9,10,11) CH$LINK: CAS 1132-61-2 CH$LINK: INCHIKEY DVLFYONBTKHTER-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000392; Organic compounds; Organoheterocyclic compounds; Oxazinanes; Morpholines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013698.txt b/BAFG/MSBNK-BAFG-CSL23111013698.txt index 3bad0575ad4..b1847716acc 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013698.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013698.txt @@ -15,6 +15,7 @@ CH$SMILES: C1COCCN1CCCS(=O)(=O)O CH$IUPAC: InChI=1S/C7H15NO4S/c9-13(10,11)7-1-2-8-3-5-12-6-4-8/h1-7H2,(H,9,10,11) CH$LINK: CAS 1132-61-2 CH$LINK: INCHIKEY DVLFYONBTKHTER-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000392; Organic compounds; Organoheterocyclic compounds; Oxazinanes; Morpholines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013699.txt b/BAFG/MSBNK-BAFG-CSL23111013699.txt index 4dbbc5e78a7..04498008281 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013699.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013699.txt @@ -15,6 +15,7 @@ CH$SMILES: C1COCCN1CCCS(=O)(=O)O CH$IUPAC: InChI=1S/C7H15NO4S/c9-13(10,11)7-1-2-8-3-5-12-6-4-8/h1-7H2,(H,9,10,11) CH$LINK: CAS 1132-61-2 CH$LINK: INCHIKEY DVLFYONBTKHTER-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000392; Organic compounds; Organoheterocyclic compounds; Oxazinanes; Morpholines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013700.txt b/BAFG/MSBNK-BAFG-CSL23111013700.txt index d959fc0ad98..eb4e1d5f8c7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013700.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013700.txt @@ -15,6 +15,7 @@ CH$SMILES: C1COCCN1CCCS(=O)(=O)O CH$IUPAC: InChI=1S/C7H15NO4S/c9-13(10,11)7-1-2-8-3-5-12-6-4-8/h1-7H2,(H,9,10,11) CH$LINK: CAS 1132-61-2 CH$LINK: INCHIKEY DVLFYONBTKHTER-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000392; Organic compounds; Organoheterocyclic compounds; Oxazinanes; Morpholines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013701.txt b/BAFG/MSBNK-BAFG-CSL23111013701.txt index 47d8ae9dfa0..b2dfb91c499 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013701.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013701.txt @@ -15,6 +15,7 @@ CH$SMILES: C1COCCN1CCCS(=O)(=O)O CH$IUPAC: InChI=1S/C7H15NO4S/c9-13(10,11)7-1-2-8-3-5-12-6-4-8/h1-7H2,(H,9,10,11) CH$LINK: CAS 1132-61-2 CH$LINK: INCHIKEY DVLFYONBTKHTER-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000392; Organic compounds; Organoheterocyclic compounds; Oxazinanes; Morpholines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013702.txt b/BAFG/MSBNK-BAFG-CSL23111013702.txt index d9b69f4c077..089c535a41d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013702.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013702.txt @@ -15,6 +15,7 @@ CH$SMILES: C1COCCN1CCCS(=O)(=O)O CH$IUPAC: InChI=1S/C7H15NO4S/c9-13(10,11)7-1-2-8-3-5-12-6-4-8/h1-7H2,(H,9,10,11) CH$LINK: CAS 1132-61-2 CH$LINK: INCHIKEY DVLFYONBTKHTER-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000392; Organic compounds; Organoheterocyclic compounds; Oxazinanes; Morpholines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013703.txt b/BAFG/MSBNK-BAFG-CSL23111013703.txt index b02752cb5cd..a2d2fa3a416 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013703.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013703.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(C(=C(N1)C)C(=O)OC)C2=CC=CC=C2[N+](=O)[O-])C(=O)OC CH$IUPAC: InChI=1S/C17H18N2O6/c1-9-13(16(20)24-3)15(14(10(2)18-9)17(21)25-4)11-7-5-6-8-12(11)19(22)23/h5-8,15,18H,1-4H3 CH$LINK: CAS 21829-25-4 CH$LINK: INCHIKEY HYIMSNHJOBLJNT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002224; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Hydropyridines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013704.txt b/BAFG/MSBNK-BAFG-CSL23111013704.txt index 71930c1f84c..55d6c686917 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013704.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013704.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(C(=C(N1)C)C(=O)OC)C2=CC=CC=C2[N+](=O)[O-])C(=O)OC CH$IUPAC: InChI=1S/C17H18N2O6/c1-9-13(16(20)24-3)15(14(10(2)18-9)17(21)25-4)11-7-5-6-8-12(11)19(22)23/h5-8,15,18H,1-4H3 CH$LINK: CAS 21829-25-4 CH$LINK: INCHIKEY HYIMSNHJOBLJNT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002224; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Hydropyridines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013705.txt b/BAFG/MSBNK-BAFG-CSL23111013705.txt index 9f23a26006f..7e9051b5580 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013705.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013705.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(C(=C(N1)C)C(=O)OC)C2=CC=CC=C2[N+](=O)[O-])C(=O)OC CH$IUPAC: InChI=1S/C17H18N2O6/c1-9-13(16(20)24-3)15(14(10(2)18-9)17(21)25-4)11-7-5-6-8-12(11)19(22)23/h5-8,15,18H,1-4H3 CH$LINK: CAS 21829-25-4 CH$LINK: INCHIKEY HYIMSNHJOBLJNT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002224; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Hydropyridines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013706.txt b/BAFG/MSBNK-BAFG-CSL23111013706.txt index f87bd565a9c..45d187e4912 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013706.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013706.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(C(=C(N1)C)C(=O)OC)C2=CC=CC=C2[N+](=O)[O-])C(=O)OC CH$IUPAC: InChI=1S/C17H18N2O6/c1-9-13(16(20)24-3)15(14(10(2)18-9)17(21)25-4)11-7-5-6-8-12(11)19(22)23/h5-8,15,18H,1-4H3 CH$LINK: CAS 21829-25-4 CH$LINK: INCHIKEY HYIMSNHJOBLJNT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002224; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Hydropyridines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013707.txt b/BAFG/MSBNK-BAFG-CSL23111013707.txt index 11eab52d1bd..8548cfd7218 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013707.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013707.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(C(=C(N1)C)C(=O)OC)C2=CC=CC=C2[N+](=O)[O-])C(=O)OC CH$IUPAC: InChI=1S/C17H18N2O6/c1-9-13(16(20)24-3)15(14(10(2)18-9)17(21)25-4)11-7-5-6-8-12(11)19(22)23/h5-8,15,18H,1-4H3 CH$LINK: CAS 21829-25-4 CH$LINK: INCHIKEY HYIMSNHJOBLJNT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002224; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Hydropyridines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013708.txt b/BAFG/MSBNK-BAFG-CSL23111013708.txt index a1da19a5880..4b86184d7aa 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013708.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013708.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(C(=C(N1)C)C(=O)OC)C2=CC=CC=C2[N+](=O)[O-])C(=O)OC CH$IUPAC: InChI=1S/C17H18N2O6/c1-9-13(16(20)24-3)15(14(10(2)18-9)17(21)25-4)11-7-5-6-8-12(11)19(22)23/h5-8,15,18H,1-4H3 CH$LINK: CAS 21829-25-4 CH$LINK: INCHIKEY HYIMSNHJOBLJNT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002224; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Hydropyridines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013709.txt b/BAFG/MSBNK-BAFG-CSL23111013709.txt index c8b2fd8fb8f..d1939ff18f8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013709.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013709.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(C(=C(N1)C)C(=O)OC)C2=CC=CC=C2[N+](=O)[O-])C(=O)OC CH$IUPAC: InChI=1S/C17H18N2O6/c1-9-13(16(20)24-3)15(14(10(2)18-9)17(21)25-4)11-7-5-6-8-12(11)19(22)23/h5-8,15,18H,1-4H3 CH$LINK: CAS 21829-25-4 CH$LINK: INCHIKEY HYIMSNHJOBLJNT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002224; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Hydropyridines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013710.txt b/BAFG/MSBNK-BAFG-CSL23111013710.txt index 9ed4b4b4f4f..c839d37fe98 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013710.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013710.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(C(=C(N1)C)C(=O)OC)C2=CC=CC=C2[N+](=O)[O-])C(=O)OC CH$IUPAC: InChI=1S/C17H18N2O6/c1-9-13(16(20)24-3)15(14(10(2)18-9)17(21)25-4)11-7-5-6-8-12(11)19(22)23/h5-8,15,18H,1-4H3 CH$LINK: CAS 21829-25-4 CH$LINK: INCHIKEY HYIMSNHJOBLJNT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002224; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Hydropyridines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013711.txt b/BAFG/MSBNK-BAFG-CSL23111013711.txt index 158eebb6a85..6ecba2d2920 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013711.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013711.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(C(=C(N1)C)C(=O)OC)C2=CC=CC=C2[N+](=O)[O-])C(=O)OC CH$IUPAC: InChI=1S/C17H18N2O6/c1-9-13(16(20)24-3)15(14(10(2)18-9)17(21)25-4)11-7-5-6-8-12(11)19(22)23/h5-8,15,18H,1-4H3 CH$LINK: CAS 21829-25-4 CH$LINK: INCHIKEY HYIMSNHJOBLJNT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002224; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Hydropyridines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013712.txt b/BAFG/MSBNK-BAFG-CSL23111013712.txt index 64b12c9cbab..0b2f878164e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013712.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013712.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(C(=C(N1)C)C(=O)OC)C2=CC=CC=C2[N+](=O)[O-])C(=O)OC CH$IUPAC: InChI=1S/C17H18N2O6/c1-9-13(16(20)24-3)15(14(10(2)18-9)17(21)25-4)11-7-5-6-8-12(11)19(22)23/h5-8,15,18H,1-4H3 CH$LINK: CAS 21829-25-4 CH$LINK: INCHIKEY HYIMSNHJOBLJNT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002224; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Hydropyridines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013713.txt b/BAFG/MSBNK-BAFG-CSL23111013713.txt index a87448a8acb..dd395567b09 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013713.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013713.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(C(=C(N1)C)C(=O)OC)C2=CC=CC=C2[N+](=O)[O-])C(=O)OC CH$IUPAC: InChI=1S/C17H18N2O6/c1-9-13(16(20)24-3)15(14(10(2)18-9)17(21)25-4)11-7-5-6-8-12(11)19(22)23/h5-8,15,18H,1-4H3 CH$LINK: CAS 21829-25-4 CH$LINK: INCHIKEY HYIMSNHJOBLJNT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002224; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Hydropyridines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013714.txt b/BAFG/MSBNK-BAFG-CSL23111013714.txt index 2949a76b87e..f0fa95f0caa 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013714.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013714.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(C(=C(N1)C)C(=O)OC)C2=CC=CC=C2[N+](=O)[O-])C(=O)OC CH$IUPAC: InChI=1S/C17H18N2O6/c1-9-13(16(20)24-3)15(14(10(2)18-9)17(21)25-4)11-7-5-6-8-12(11)19(22)23/h5-8,15,18H,1-4H3 CH$LINK: CAS 21829-25-4 CH$LINK: INCHIKEY HYIMSNHJOBLJNT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002224; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Hydropyridines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013715.txt b/BAFG/MSBNK-BAFG-CSL23111013715.txt index 69d6c552689..45547dae3a5 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013715.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013715.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(C(=C(N1)C)C(=O)OC)C2=CC=CC=C2[N+](=O)[O-])C(=O)OC CH$IUPAC: InChI=1S/C17H18N2O6/c1-9-13(16(20)24-3)15(14(10(2)18-9)17(21)25-4)11-7-5-6-8-12(11)19(22)23/h5-8,15,18H,1-4H3 CH$LINK: CAS 21829-25-4 CH$LINK: INCHIKEY HYIMSNHJOBLJNT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002224; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Hydropyridines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013716.txt b/BAFG/MSBNK-BAFG-CSL23111013716.txt index 320cdc8d193..aff1bb0694a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013716.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013716.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(C(=C(N1)C)C(=O)OC)C2=CC=CC=C2[N+](=O)[O-])C(=O)OC CH$IUPAC: InChI=1S/C17H18N2O6/c1-9-13(16(20)24-3)15(14(10(2)18-9)17(21)25-4)11-7-5-6-8-12(11)19(22)23/h5-8,15,18H,1-4H3 CH$LINK: CAS 21829-25-4 CH$LINK: INCHIKEY HYIMSNHJOBLJNT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002224; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Hydropyridines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013717.txt b/BAFG/MSBNK-BAFG-CSL23111013717.txt index b10e3eff07d..fce00ef13c5 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013717.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013717.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(C(=C(N1)C)C(=O)OC)C2=CC=CC=C2[N+](=O)[O-])C(=O)OC CH$IUPAC: InChI=1S/C17H18N2O6/c1-9-13(16(20)24-3)15(14(10(2)18-9)17(21)25-4)11-7-5-6-8-12(11)19(22)23/h5-8,15,18H,1-4H3 CH$LINK: CAS 21829-25-4 CH$LINK: INCHIKEY HYIMSNHJOBLJNT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002224; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Hydropyridines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013718.txt b/BAFG/MSBNK-BAFG-CSL23111013718.txt index 5687e5787ad..dc418c96383 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013718.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013718.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(C(=C(N1)C)C(=O)OC)C2=CC=CC=C2[N+](=O)[O-])C(=O)OC CH$IUPAC: InChI=1S/C17H18N2O6/c1-9-13(16(20)24-3)15(14(10(2)18-9)17(21)25-4)11-7-5-6-8-12(11)19(22)23/h5-8,15,18H,1-4H3 CH$LINK: CAS 21829-25-4 CH$LINK: INCHIKEY HYIMSNHJOBLJNT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002224; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Hydropyridines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013719.txt b/BAFG/MSBNK-BAFG-CSL23111013719.txt index 5b3ddb3752c..c9cb87f6e73 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013719.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013719.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=NC(=NC=C1)NS(=O)(=O)C2=CC=C(C=C2)N CH$IUPAC: InChI=1S/C11H12N4O2S/c1-8-6-7-13-11(14-8)15-18(16,17)10-4-2-9(12)3-5-10/h2-7H,12H2,1H3,(H,13,14,15) CH$LINK: CAS 127-79-7 CH$LINK: INCHIKEY QPPBRPIAZZHUNT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013720.txt b/BAFG/MSBNK-BAFG-CSL23111013720.txt index e2b15b28e6c..63a079ef50c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013720.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013720.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=NC(=NC=C1)NS(=O)(=O)C2=CC=C(C=C2)N CH$IUPAC: InChI=1S/C11H12N4O2S/c1-8-6-7-13-11(14-8)15-18(16,17)10-4-2-9(12)3-5-10/h2-7H,12H2,1H3,(H,13,14,15) CH$LINK: CAS 127-79-7 CH$LINK: INCHIKEY QPPBRPIAZZHUNT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013721.txt b/BAFG/MSBNK-BAFG-CSL23111013721.txt index 8a657cd069f..f8924206cf7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013721.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013721.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=NC(=NC=C1)NS(=O)(=O)C2=CC=C(C=C2)N CH$IUPAC: InChI=1S/C11H12N4O2S/c1-8-6-7-13-11(14-8)15-18(16,17)10-4-2-9(12)3-5-10/h2-7H,12H2,1H3,(H,13,14,15) CH$LINK: CAS 127-79-7 CH$LINK: INCHIKEY QPPBRPIAZZHUNT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013722.txt b/BAFG/MSBNK-BAFG-CSL23111013722.txt index cca7c0aabbd..ad9cb8915b1 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013722.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013722.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=NC(=NC=C1)NS(=O)(=O)C2=CC=C(C=C2)N CH$IUPAC: InChI=1S/C11H12N4O2S/c1-8-6-7-13-11(14-8)15-18(16,17)10-4-2-9(12)3-5-10/h2-7H,12H2,1H3,(H,13,14,15) CH$LINK: CAS 127-79-7 CH$LINK: INCHIKEY QPPBRPIAZZHUNT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013723.txt b/BAFG/MSBNK-BAFG-CSL23111013723.txt index 2eec001f503..fd757ad036d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013723.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013723.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=NC(=NC=C1)NS(=O)(=O)C2=CC=C(C=C2)N CH$IUPAC: InChI=1S/C11H12N4O2S/c1-8-6-7-13-11(14-8)15-18(16,17)10-4-2-9(12)3-5-10/h2-7H,12H2,1H3,(H,13,14,15) CH$LINK: CAS 127-79-7 CH$LINK: INCHIKEY QPPBRPIAZZHUNT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013724.txt b/BAFG/MSBNK-BAFG-CSL23111013724.txt index a973d55b4e3..e53db7e41bd 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013724.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013724.txt @@ -15,6 +15,7 @@ CH$SMILES: C1C(C(OC1N2C=NC3=C2NC=NC3=O)CO)O CH$IUPAC: InChI=1S/C10H12N4O4/c15-2-6-5(16)1-7(18-6)14-4-13-8-9(14)11-3-12-10(8)17/h3-7,15-16H,1-2H2,(H,11,12,17) CH$LINK: CAS 890-38-0 CH$LINK: INCHIKEY VGONTNSXDCQUGY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002177; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleosides; Purine 2'-deoxyribonucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013725.txt b/BAFG/MSBNK-BAFG-CSL23111013725.txt index c984222de0b..90cad1334f3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013725.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013725.txt @@ -15,6 +15,7 @@ CH$SMILES: C1C(C(OC1N2C=NC3=C2NC=NC3=O)CO)O CH$IUPAC: InChI=1S/C10H12N4O4/c15-2-6-5(16)1-7(18-6)14-4-13-8-9(14)11-3-12-10(8)17/h3-7,15-16H,1-2H2,(H,11,12,17) CH$LINK: CAS 890-38-0 CH$LINK: INCHIKEY VGONTNSXDCQUGY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002177; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleosides; Purine 2'-deoxyribonucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013726.txt b/BAFG/MSBNK-BAFG-CSL23111013726.txt index bcb155fea12..5a42665c31e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013726.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013726.txt @@ -15,6 +15,7 @@ CH$SMILES: C1C(C(OC1N2C=NC3=C2NC=NC3=O)CO)O CH$IUPAC: InChI=1S/C10H12N4O4/c15-2-6-5(16)1-7(18-6)14-4-13-8-9(14)11-3-12-10(8)17/h3-7,15-16H,1-2H2,(H,11,12,17) CH$LINK: CAS 890-38-0 CH$LINK: INCHIKEY VGONTNSXDCQUGY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002177; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleosides; Purine 2'-deoxyribonucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013727.txt b/BAFG/MSBNK-BAFG-CSL23111013727.txt index 0bab97f9ed8..b6793a7423f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013727.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013727.txt @@ -15,6 +15,7 @@ CH$SMILES: C1C(C(OC1N2C=NC3=C2NC=NC3=O)CO)O CH$IUPAC: InChI=1S/C10H12N4O4/c15-2-6-5(16)1-7(18-6)14-4-13-8-9(14)11-3-12-10(8)17/h3-7,15-16H,1-2H2,(H,11,12,17) CH$LINK: CAS 890-38-0 CH$LINK: INCHIKEY VGONTNSXDCQUGY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002177; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleosides; Purine 2'-deoxyribonucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013728.txt b/BAFG/MSBNK-BAFG-CSL23111013728.txt index bb5f5eef0bd..d1793d92401 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013728.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013728.txt @@ -15,6 +15,7 @@ CH$SMILES: C1C(C(OC1N2C=NC3=C2NC=NC3=O)CO)O CH$IUPAC: InChI=1S/C10H12N4O4/c15-2-6-5(16)1-7(18-6)14-4-13-8-9(14)11-3-12-10(8)17/h3-7,15-16H,1-2H2,(H,11,12,17) CH$LINK: CAS 890-38-0 CH$LINK: INCHIKEY VGONTNSXDCQUGY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002177; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleosides; Purine 2'-deoxyribonucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013729.txt b/BAFG/MSBNK-BAFG-CSL23111013729.txt index 0b5820f3d27..925348c2562 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013729.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013729.txt @@ -15,6 +15,7 @@ CH$SMILES: C1C(C(OC1N2C=NC3=C2NC=NC3=O)CO)O CH$IUPAC: InChI=1S/C10H12N4O4/c15-2-6-5(16)1-7(18-6)14-4-13-8-9(14)11-3-12-10(8)17/h3-7,15-16H,1-2H2,(H,11,12,17) CH$LINK: CAS 890-38-0 CH$LINK: INCHIKEY VGONTNSXDCQUGY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002177; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleosides; Purine 2'-deoxyribonucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013730.txt b/BAFG/MSBNK-BAFG-CSL23111013730.txt index 021b3950235..43563a98ae9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013730.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013730.txt @@ -15,6 +15,7 @@ CH$SMILES: C1C(C(OC1N2C=NC3=C2NC=NC3=O)CO)O CH$IUPAC: InChI=1S/C10H12N4O4/c15-2-6-5(16)1-7(18-6)14-4-13-8-9(14)11-3-12-10(8)17/h3-7,15-16H,1-2H2,(H,11,12,17) CH$LINK: CAS 890-38-0 CH$LINK: INCHIKEY VGONTNSXDCQUGY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002177; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleosides; Purine 2'-deoxyribonucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013731.txt b/BAFG/MSBNK-BAFG-CSL23111013731.txt index e7ab9119d5e..c47e00d3787 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013731.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013731.txt @@ -15,6 +15,7 @@ CH$SMILES: C1C(C(OC1N2C=NC3=C2NC=NC3=O)CO)O CH$IUPAC: InChI=1S/C10H12N4O4/c15-2-6-5(16)1-7(18-6)14-4-13-8-9(14)11-3-12-10(8)17/h3-7,15-16H,1-2H2,(H,11,12,17) CH$LINK: CAS 890-38-0 CH$LINK: INCHIKEY VGONTNSXDCQUGY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002177; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleosides; Purine 2'-deoxyribonucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013732.txt b/BAFG/MSBNK-BAFG-CSL23111013732.txt index dbf69877b89..52ea722cd7f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013732.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013732.txt @@ -14,6 +14,7 @@ CH$SMILES: OC(CC(O)(C(O)=O)CC(O)=O)=O CH$IUPAC: InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12) CH$LINK: CAS 77-92-9 CH$LINK: INCHIKEY KRKNYBCHXYNGOX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001986; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Tricarboxylic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013733.txt b/BAFG/MSBNK-BAFG-CSL23111013733.txt index d4cd77aeba0..d418df07c77 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013733.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013733.txt @@ -14,6 +14,7 @@ CH$SMILES: OC(CC(O)(C(O)=O)CC(O)=O)=O CH$IUPAC: InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12) CH$LINK: CAS 77-92-9 CH$LINK: INCHIKEY KRKNYBCHXYNGOX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001986; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Tricarboxylic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013734.txt b/BAFG/MSBNK-BAFG-CSL23111013734.txt index f6aad77136d..865b9835c55 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013734.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013734.txt @@ -14,6 +14,7 @@ CH$SMILES: OC(CC(O)(C(O)=O)CC(O)=O)=O CH$IUPAC: InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12) CH$LINK: CAS 77-92-9 CH$LINK: INCHIKEY KRKNYBCHXYNGOX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001986; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Tricarboxylic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013735.txt b/BAFG/MSBNK-BAFG-CSL23111013735.txt index ee7325e8a67..ec71aeab71c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013735.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013735.txt @@ -14,6 +14,7 @@ CH$SMILES: OC(CC(O)(C(O)=O)CC(O)=O)=O CH$IUPAC: InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12) CH$LINK: CAS 77-92-9 CH$LINK: INCHIKEY KRKNYBCHXYNGOX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001986; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Tricarboxylic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013736.txt b/BAFG/MSBNK-BAFG-CSL23111013736.txt index 74cfc00893b..66c5591aa4c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013736.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013736.txt @@ -14,6 +14,7 @@ CH$SMILES: OC(CC(O)(C(O)=O)CC(O)=O)=O CH$IUPAC: InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12) CH$LINK: CAS 77-92-9 CH$LINK: INCHIKEY KRKNYBCHXYNGOX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001986; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Tricarboxylic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013737.txt b/BAFG/MSBNK-BAFG-CSL23111013737.txt index ad15393a2c1..9ac5a144967 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013737.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013737.txt @@ -14,6 +14,7 @@ CH$SMILES: OC(CC(O)(C(O)=O)CC(O)=O)=O CH$IUPAC: InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12) CH$LINK: CAS 77-92-9 CH$LINK: INCHIKEY KRKNYBCHXYNGOX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001986; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Tricarboxylic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013738.txt b/BAFG/MSBNK-BAFG-CSL23111013738.txt index c7fd1b9124d..0cfe683c8c6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013738.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013738.txt @@ -14,6 +14,7 @@ CH$SMILES: OC(CC(O)(C(O)=O)CC(O)=O)=O CH$IUPAC: InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12) CH$LINK: CAS 77-92-9 CH$LINK: INCHIKEY KRKNYBCHXYNGOX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001986; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Tricarboxylic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013739.txt b/BAFG/MSBNK-BAFG-CSL23111013739.txt index 4cbed1e60d8..173f73a2c3f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013739.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013739.txt @@ -14,6 +14,7 @@ CH$SMILES: OC(CC(O)(C(O)=O)CC(O)=O)=O CH$IUPAC: InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12) CH$LINK: CAS 77-92-9 CH$LINK: INCHIKEY KRKNYBCHXYNGOX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001986; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Tricarboxylic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013740.txt b/BAFG/MSBNK-BAFG-CSL23111013740.txt index 48bf9d94fe0..b8ba72d7ab2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013740.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013740.txt @@ -14,6 +14,7 @@ CH$SMILES: OC(CC(O)(C(O)=O)CC(O)=O)=O CH$IUPAC: InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12) CH$LINK: CAS 77-92-9 CH$LINK: INCHIKEY KRKNYBCHXYNGOX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001986; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Tricarboxylic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013741.txt b/BAFG/MSBNK-BAFG-CSL23111013741.txt index b2898fa45d1..070f5dbaf74 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013741.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013741.txt @@ -14,6 +14,7 @@ CH$SMILES: OC(CC(O)(C(O)=O)CC(O)=O)=O CH$IUPAC: InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12) CH$LINK: CAS 77-92-9 CH$LINK: INCHIKEY KRKNYBCHXYNGOX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001986; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Tricarboxylic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013742.txt b/BAFG/MSBNK-BAFG-CSL23111013742.txt index 59289adaed4..d7fbc57cba8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013742.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013742.txt @@ -14,6 +14,7 @@ CH$SMILES: OC(CC(O)(C(O)=O)CC(O)=O)=O CH$IUPAC: InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12) CH$LINK: CAS 77-92-9 CH$LINK: INCHIKEY KRKNYBCHXYNGOX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001986; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Tricarboxylic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013743.txt b/BAFG/MSBNK-BAFG-CSL23111013743.txt index 120033da499..c6646389461 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013743.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013743.txt @@ -14,6 +14,7 @@ CH$SMILES: OC(CC(O)(C(O)=O)CC(O)=O)=O CH$IUPAC: InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12) CH$LINK: CAS 77-92-9 CH$LINK: INCHIKEY KRKNYBCHXYNGOX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001986; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Tricarboxylic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013744.txt b/BAFG/MSBNK-BAFG-CSL23111013744.txt index b0824ac6f06..86a15a9503d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013744.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013744.txt @@ -14,6 +14,7 @@ CH$SMILES: OC(CC(O)(C(O)=O)CC(O)=O)=O CH$IUPAC: InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12) CH$LINK: CAS 77-92-9 CH$LINK: INCHIKEY KRKNYBCHXYNGOX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001986; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Tricarboxylic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013745.txt b/BAFG/MSBNK-BAFG-CSL23111013745.txt index bc0070e74a6..d983df4880a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013745.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013745.txt @@ -14,6 +14,7 @@ CH$SMILES: OC(CC(O)(C(O)=O)CC(O)=O)=O CH$IUPAC: InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12) CH$LINK: CAS 77-92-9 CH$LINK: INCHIKEY KRKNYBCHXYNGOX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001986; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Tricarboxylic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013746.txt b/BAFG/MSBNK-BAFG-CSL23111013746.txt index ead3309b666..b017915b1f1 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013746.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013746.txt @@ -14,6 +14,7 @@ CH$SMILES: OC(CC(O)(C(O)=O)CC(O)=O)=O CH$IUPAC: InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12) CH$LINK: CAS 77-92-9 CH$LINK: INCHIKEY KRKNYBCHXYNGOX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001986; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Tricarboxylic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013747.txt b/BAFG/MSBNK-BAFG-CSL23111013747.txt index 674034df34f..3039ce032d0 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013747.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013747.txt @@ -14,6 +14,7 @@ CH$SMILES: OC(CC(O)(C(O)=O)CC(O)=O)=O CH$IUPAC: InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12) CH$LINK: CAS 77-92-9 CH$LINK: INCHIKEY KRKNYBCHXYNGOX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001986; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Tricarboxylic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013748.txt b/BAFG/MSBNK-BAFG-CSL23111013748.txt index ddf72ba08fa..ba051e59774 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013748.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013748.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1C2C(C3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O CH$IUPAC: InChI=1S/C22H24N2O8/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29/h4-7,10,14-15,17,25-27,30,32H,1-3H3,(H2,23,31) CH$LINK: CAS 564-25-0 CH$LINK: INCHIKEY SGKRLCUYIXIAHR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000181; Organic compounds; Phenylpropanoids and polyketides; Tetracyclines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013749.txt b/BAFG/MSBNK-BAFG-CSL23111013749.txt index 18e616e5f35..7665a1697aa 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013749.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013749.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1C2C(C3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O CH$IUPAC: InChI=1S/C22H24N2O8/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29/h4-7,10,14-15,17,25-27,30,32H,1-3H3,(H2,23,31) CH$LINK: CAS 564-25-0 CH$LINK: INCHIKEY SGKRLCUYIXIAHR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000181; Organic compounds; Phenylpropanoids and polyketides; Tetracyclines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013750.txt b/BAFG/MSBNK-BAFG-CSL23111013750.txt index ae3e9697f6c..635ebe1dc1d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013750.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013750.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1C2C(C3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O CH$IUPAC: InChI=1S/C22H24N2O8/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29/h4-7,10,14-15,17,25-27,30,32H,1-3H3,(H2,23,31) CH$LINK: CAS 564-25-0 CH$LINK: INCHIKEY SGKRLCUYIXIAHR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000181; Organic compounds; Phenylpropanoids and polyketides; Tetracyclines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013751.txt b/BAFG/MSBNK-BAFG-CSL23111013751.txt index aba0f21a888..d2fc0251f35 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013751.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013751.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1C2C(C3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O CH$IUPAC: InChI=1S/C22H24N2O8/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29/h4-7,10,14-15,17,25-27,30,32H,1-3H3,(H2,23,31) CH$LINK: CAS 564-25-0 CH$LINK: INCHIKEY SGKRLCUYIXIAHR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000181; Organic compounds; Phenylpropanoids and polyketides; Tetracyclines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013752.txt b/BAFG/MSBNK-BAFG-CSL23111013752.txt index ffeec0898f5..b6359a0a51f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013752.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013752.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1C2C(C3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O CH$IUPAC: InChI=1S/C22H24N2O8/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29/h4-7,10,14-15,17,25-27,30,32H,1-3H3,(H2,23,31) CH$LINK: CAS 564-25-0 CH$LINK: INCHIKEY SGKRLCUYIXIAHR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000181; Organic compounds; Phenylpropanoids and polyketides; Tetracyclines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013753.txt b/BAFG/MSBNK-BAFG-CSL23111013753.txt index 1b3542e2b3a..d9ce713894a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013753.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013753.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1C2C(C3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O CH$IUPAC: InChI=1S/C22H24N2O8/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29/h4-7,10,14-15,17,25-27,30,32H,1-3H3,(H2,23,31) CH$LINK: CAS 564-25-0 CH$LINK: INCHIKEY SGKRLCUYIXIAHR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000181; Organic compounds; Phenylpropanoids and polyketides; Tetracyclines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013754.txt b/BAFG/MSBNK-BAFG-CSL23111013754.txt index 8915030e044..c9cbaec1c6a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013754.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013754.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1C2C(C3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O CH$IUPAC: InChI=1S/C22H24N2O8/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29/h4-7,10,14-15,17,25-27,30,32H,1-3H3,(H2,23,31) CH$LINK: CAS 564-25-0 CH$LINK: INCHIKEY SGKRLCUYIXIAHR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000181; Organic compounds; Phenylpropanoids and polyketides; Tetracyclines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013755.txt b/BAFG/MSBNK-BAFG-CSL23111013755.txt index 9d9611b8447..4f60ab2154d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013755.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013755.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1C2C(C3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O CH$IUPAC: InChI=1S/C22H24N2O8/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29/h4-7,10,14-15,17,25-27,30,32H,1-3H3,(H2,23,31) CH$LINK: CAS 564-25-0 CH$LINK: INCHIKEY SGKRLCUYIXIAHR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000181; Organic compounds; Phenylpropanoids and polyketides; Tetracyclines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013756.txt b/BAFG/MSBNK-BAFG-CSL23111013756.txt index 4c32fe2b02d..22c19889624 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013756.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013756.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1C2C(C3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O CH$IUPAC: InChI=1S/C22H24N2O8/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29/h4-7,10,14-15,17,25-27,30,32H,1-3H3,(H2,23,31) CH$LINK: CAS 564-25-0 CH$LINK: INCHIKEY SGKRLCUYIXIAHR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000181; Organic compounds; Phenylpropanoids and polyketides; Tetracyclines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013757.txt b/BAFG/MSBNK-BAFG-CSL23111013757.txt index 2742012172a..33474a53222 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013757.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013757.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C(=C(C2=C(S1(=O)=O)C=CS2)O)C(=O)NC3=CC=CC=N3 CH$IUPAC: InChI=1S/C13H11N3O4S2/c1-16-10(13(18)15-9-4-2-3-6-14-9)11(17)12-8(5-7-21-12)22(16,19)20/h2-7,17H,1H3,(H,14,15,18) CH$LINK: CAS 59804-37-4 CH$LINK: INCHIKEY LZNWYQJJBLGYLT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013758.txt b/BAFG/MSBNK-BAFG-CSL23111013758.txt index 7308ed15eed..f7d2fd5113f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013758.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013758.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C(=C(C2=C(S1(=O)=O)C=CS2)O)C(=O)NC3=CC=CC=N3 CH$IUPAC: InChI=1S/C13H11N3O4S2/c1-16-10(13(18)15-9-4-2-3-6-14-9)11(17)12-8(5-7-21-12)22(16,19)20/h2-7,17H,1H3,(H,14,15,18) CH$LINK: CAS 59804-37-4 CH$LINK: INCHIKEY LZNWYQJJBLGYLT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013759.txt b/BAFG/MSBNK-BAFG-CSL23111013759.txt index 6611018bc34..ac88d155ed7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013759.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013759.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C(=C(C2=C(S1(=O)=O)C=CS2)O)C(=O)NC3=CC=CC=N3 CH$IUPAC: InChI=1S/C13H11N3O4S2/c1-16-10(13(18)15-9-4-2-3-6-14-9)11(17)12-8(5-7-21-12)22(16,19)20/h2-7,17H,1H3,(H,14,15,18) CH$LINK: CAS 59804-37-4 CH$LINK: INCHIKEY LZNWYQJJBLGYLT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013760.txt b/BAFG/MSBNK-BAFG-CSL23111013760.txt index c8cecdf5d2f..8ef1b6889da 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013760.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013760.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C(=C(C2=C(S1(=O)=O)C=CS2)O)C(=O)NC3=CC=CC=N3 CH$IUPAC: InChI=1S/C13H11N3O4S2/c1-16-10(13(18)15-9-4-2-3-6-14-9)11(17)12-8(5-7-21-12)22(16,19)20/h2-7,17H,1H3,(H,14,15,18) CH$LINK: CAS 59804-37-4 CH$LINK: INCHIKEY LZNWYQJJBLGYLT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013761.txt b/BAFG/MSBNK-BAFG-CSL23111013761.txt index c48d17ccc0c..6e100d8b621 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013761.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013761.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C(=C(C2=C(S1(=O)=O)C=CS2)O)C(=O)NC3=CC=CC=N3 CH$IUPAC: InChI=1S/C13H11N3O4S2/c1-16-10(13(18)15-9-4-2-3-6-14-9)11(17)12-8(5-7-21-12)22(16,19)20/h2-7,17H,1H3,(H,14,15,18) CH$LINK: CAS 59804-37-4 CH$LINK: INCHIKEY LZNWYQJJBLGYLT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013762.txt b/BAFG/MSBNK-BAFG-CSL23111013762.txt index ff2b2482d5a..3f388c65add 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013762.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013762.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C(=C(C2=C(S1(=O)=O)C=CS2)O)C(=O)NC3=CC=CC=N3 CH$IUPAC: InChI=1S/C13H11N3O4S2/c1-16-10(13(18)15-9-4-2-3-6-14-9)11(17)12-8(5-7-21-12)22(16,19)20/h2-7,17H,1H3,(H,14,15,18) CH$LINK: CAS 59804-37-4 CH$LINK: INCHIKEY LZNWYQJJBLGYLT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013763.txt b/BAFG/MSBNK-BAFG-CSL23111013763.txt index 309098e8a03..2f853f47034 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013763.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013763.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C(=C(C2=C(S1(=O)=O)C=CS2)O)C(=O)NC3=CC=CC=N3 CH$IUPAC: InChI=1S/C13H11N3O4S2/c1-16-10(13(18)15-9-4-2-3-6-14-9)11(17)12-8(5-7-21-12)22(16,19)20/h2-7,17H,1H3,(H,14,15,18) CH$LINK: CAS 59804-37-4 CH$LINK: INCHIKEY LZNWYQJJBLGYLT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013764.txt b/BAFG/MSBNK-BAFG-CSL23111013764.txt index 634231a944c..54456100ac7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013764.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013764.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C(=C(C2=C(S1(=O)=O)C=CS2)O)C(=O)NC3=CC=CC=N3 CH$IUPAC: InChI=1S/C13H11N3O4S2/c1-16-10(13(18)15-9-4-2-3-6-14-9)11(17)12-8(5-7-21-12)22(16,19)20/h2-7,17H,1H3,(H,14,15,18) CH$LINK: CAS 59804-37-4 CH$LINK: INCHIKEY LZNWYQJJBLGYLT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013765.txt b/BAFG/MSBNK-BAFG-CSL23111013765.txt index 20aded700af..949f24c4451 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013765.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013765.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C(=C(C2=C(S1(=O)=O)C=CS2)O)C(=O)NC3=CC=CC=N3 CH$IUPAC: InChI=1S/C13H11N3O4S2/c1-16-10(13(18)15-9-4-2-3-6-14-9)11(17)12-8(5-7-21-12)22(16,19)20/h2-7,17H,1H3,(H,14,15,18) CH$LINK: CAS 59804-37-4 CH$LINK: INCHIKEY LZNWYQJJBLGYLT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013766.txt b/BAFG/MSBNK-BAFG-CSL23111013766.txt index 99bc8a1fed8..91b5eea4098 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013766.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013766.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C(=C(C2=C(S1(=O)=O)C=CS2)O)C(=O)NC3=CC=CC=N3 CH$IUPAC: InChI=1S/C13H11N3O4S2/c1-16-10(13(18)15-9-4-2-3-6-14-9)11(17)12-8(5-7-21-12)22(16,19)20/h2-7,17H,1H3,(H,14,15,18) CH$LINK: CAS 59804-37-4 CH$LINK: INCHIKEY LZNWYQJJBLGYLT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013767.txt b/BAFG/MSBNK-BAFG-CSL23111013767.txt index f861659d758..3eeffed1503 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013767.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013767.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1C(CC2CN3CCC4=C(C3CC2C1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)C6=CC(=C(C( CH$IUPAC: InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3 CH$LINK: CAS 50-55-5 CH$LINK: INCHIKEY QEVHRUUCFGRFIF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001786; Organic compounds; Alkaloids and derivatives; Yohimbine alkaloids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013768.txt b/BAFG/MSBNK-BAFG-CSL23111013768.txt index 7b664bc6866..78d38f98cbb 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013768.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013768.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1C(CC2CN3CCC4=C(C3CC2C1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)C6=CC(=C(C( CH$IUPAC: InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3 CH$LINK: CAS 50-55-5 CH$LINK: INCHIKEY QEVHRUUCFGRFIF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001786; Organic compounds; Alkaloids and derivatives; Yohimbine alkaloids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013769.txt b/BAFG/MSBNK-BAFG-CSL23111013769.txt index fefb881189b..090937d28fe 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013769.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013769.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1C(CC2CN3CCC4=C(C3CC2C1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)C6=CC(=C(C( CH$IUPAC: InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3 CH$LINK: CAS 50-55-5 CH$LINK: INCHIKEY QEVHRUUCFGRFIF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001786; Organic compounds; Alkaloids and derivatives; Yohimbine alkaloids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013770.txt b/BAFG/MSBNK-BAFG-CSL23111013770.txt index 5ae4de7a75d..ff0edffd9ce 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013770.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013770.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1C(CC2CN3CCC4=C(C3CC2C1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)C6=CC(=C(C( CH$IUPAC: InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3 CH$LINK: CAS 50-55-5 CH$LINK: INCHIKEY QEVHRUUCFGRFIF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001786; Organic compounds; Alkaloids and derivatives; Yohimbine alkaloids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013771.txt b/BAFG/MSBNK-BAFG-CSL23111013771.txt index 6555715d4a5..632c108b46f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013771.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013771.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1C(CC2CN3CCC4=C(C3CC2C1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)C6=CC(=C(C( CH$IUPAC: InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3 CH$LINK: CAS 50-55-5 CH$LINK: INCHIKEY QEVHRUUCFGRFIF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001786; Organic compounds; Alkaloids and derivatives; Yohimbine alkaloids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013772.txt b/BAFG/MSBNK-BAFG-CSL23111013772.txt index 2548a9b7e71..3b09b777f34 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013772.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013772.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1C(CC2CN3CCC4=C(C3CC2C1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)C6=CC(=C(C( CH$IUPAC: InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3 CH$LINK: CAS 50-55-5 CH$LINK: INCHIKEY QEVHRUUCFGRFIF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001786; Organic compounds; Alkaloids and derivatives; Yohimbine alkaloids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013773.txt b/BAFG/MSBNK-BAFG-CSL23111013773.txt index 60acc637c85..06784d987ca 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013773.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013773.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1C(CC2CN3CCC4=C(C3CC2C1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)C6=CC(=C(C( CH$IUPAC: InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3 CH$LINK: CAS 50-55-5 CH$LINK: INCHIKEY QEVHRUUCFGRFIF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001786; Organic compounds; Alkaloids and derivatives; Yohimbine alkaloids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013774.txt b/BAFG/MSBNK-BAFG-CSL23111013774.txt index d7becd535ec..4222c904c3e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013774.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013774.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1C(CC2CN3CCC4=C(C3CC2C1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)C6=CC(=C(C( CH$IUPAC: InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3 CH$LINK: CAS 50-55-5 CH$LINK: INCHIKEY QEVHRUUCFGRFIF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001786; Organic compounds; Alkaloids and derivatives; Yohimbine alkaloids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013775.txt b/BAFG/MSBNK-BAFG-CSL23111013775.txt index d89351ea680..26c56607513 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013775.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013775.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1C(CC2CN3CCC4=C(C3CC2C1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)C6=CC(=C(C( CH$IUPAC: InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3 CH$LINK: CAS 50-55-5 CH$LINK: INCHIKEY QEVHRUUCFGRFIF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001786; Organic compounds; Alkaloids and derivatives; Yohimbine alkaloids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013776.txt b/BAFG/MSBNK-BAFG-CSL23111013776.txt index b19457b5f98..664aa828cfb 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013776.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013776.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C(=C(C2=CC=CC=C2S1(=O)=O)O)C(=O)NC3=CC=CC=N3 CH$IUPAC: InChI=1S/C15H13N3O4S/c1-18-13(15(20)17-12-8-4-5-9-16-12)14(19)10-6-2-3-7-11(10)23(18,21)22/h2-9,19H,1H3,(H,16,17,20) CH$LINK: CAS 36322-90-4 CH$LINK: INCHIKEY QYSPLQLAKJAUJT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000309; Organic compounds; Organoheterocyclic compounds; Benzothiazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013777.txt b/BAFG/MSBNK-BAFG-CSL23111013777.txt index d08a5808904..1eab74a3526 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013777.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013777.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C(=C(C2=CC=CC=C2S1(=O)=O)O)C(=O)NC3=CC=CC=N3 CH$IUPAC: InChI=1S/C15H13N3O4S/c1-18-13(15(20)17-12-8-4-5-9-16-12)14(19)10-6-2-3-7-11(10)23(18,21)22/h2-9,19H,1H3,(H,16,17,20) CH$LINK: CAS 36322-90-4 CH$LINK: INCHIKEY QYSPLQLAKJAUJT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000309; Organic compounds; Organoheterocyclic compounds; Benzothiazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013778.txt b/BAFG/MSBNK-BAFG-CSL23111013778.txt index 68e619a5943..a01c5e119f2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013778.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013778.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C(=C(C2=CC=CC=C2S1(=O)=O)O)C(=O)NC3=CC=CC=N3 CH$IUPAC: InChI=1S/C15H13N3O4S/c1-18-13(15(20)17-12-8-4-5-9-16-12)14(19)10-6-2-3-7-11(10)23(18,21)22/h2-9,19H,1H3,(H,16,17,20) CH$LINK: CAS 36322-90-4 CH$LINK: INCHIKEY QYSPLQLAKJAUJT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000309; Organic compounds; Organoheterocyclic compounds; Benzothiazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013779.txt b/BAFG/MSBNK-BAFG-CSL23111013779.txt index 581eb59adac..e11126799d2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013779.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013779.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C(=C(C2=CC=CC=C2S1(=O)=O)O)C(=O)NC3=CC=CC=N3 CH$IUPAC: InChI=1S/C15H13N3O4S/c1-18-13(15(20)17-12-8-4-5-9-16-12)14(19)10-6-2-3-7-11(10)23(18,21)22/h2-9,19H,1H3,(H,16,17,20) CH$LINK: CAS 36322-90-4 CH$LINK: INCHIKEY QYSPLQLAKJAUJT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000309; Organic compounds; Organoheterocyclic compounds; Benzothiazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013780.txt b/BAFG/MSBNK-BAFG-CSL23111013780.txt index 4a39c527451..d93a7e13051 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013780.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013780.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C(=C(C2=CC=CC=C2S1(=O)=O)O)C(=O)NC3=CC=CC=N3 CH$IUPAC: InChI=1S/C15H13N3O4S/c1-18-13(15(20)17-12-8-4-5-9-16-12)14(19)10-6-2-3-7-11(10)23(18,21)22/h2-9,19H,1H3,(H,16,17,20) CH$LINK: CAS 36322-90-4 CH$LINK: INCHIKEY QYSPLQLAKJAUJT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000309; Organic compounds; Organoheterocyclic compounds; Benzothiazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013781.txt b/BAFG/MSBNK-BAFG-CSL23111013781.txt index 4da7b0a7957..10e2799cb97 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013781.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013781.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C(=C(C2=CC=CC=C2S1(=O)=O)O)C(=O)NC3=CC=CC=N3 CH$IUPAC: InChI=1S/C15H13N3O4S/c1-18-13(15(20)17-12-8-4-5-9-16-12)14(19)10-6-2-3-7-11(10)23(18,21)22/h2-9,19H,1H3,(H,16,17,20) CH$LINK: CAS 36322-90-4 CH$LINK: INCHIKEY QYSPLQLAKJAUJT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000309; Organic compounds; Organoheterocyclic compounds; Benzothiazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013782.txt b/BAFG/MSBNK-BAFG-CSL23111013782.txt index ff46c6ec677..6b805488867 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013782.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013782.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C(=C(C2=CC=CC=C2S1(=O)=O)O)C(=O)NC3=CC=CC=N3 CH$IUPAC: InChI=1S/C15H13N3O4S/c1-18-13(15(20)17-12-8-4-5-9-16-12)14(19)10-6-2-3-7-11(10)23(18,21)22/h2-9,19H,1H3,(H,16,17,20) CH$LINK: CAS 36322-90-4 CH$LINK: INCHIKEY QYSPLQLAKJAUJT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000309; Organic compounds; Organoheterocyclic compounds; Benzothiazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013783.txt b/BAFG/MSBNK-BAFG-CSL23111013783.txt index 19043595749..8a81b89807c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013783.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013783.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C(=C(C2=CC=CC=C2S1(=O)=O)O)C(=O)NC3=CC=CC=N3 CH$IUPAC: InChI=1S/C15H13N3O4S/c1-18-13(15(20)17-12-8-4-5-9-16-12)14(19)10-6-2-3-7-11(10)23(18,21)22/h2-9,19H,1H3,(H,16,17,20) CH$LINK: CAS 36322-90-4 CH$LINK: INCHIKEY QYSPLQLAKJAUJT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000309; Organic compounds; Organoheterocyclic compounds; Benzothiazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013784.txt b/BAFG/MSBNK-BAFG-CSL23111013784.txt index b9f7e221bb6..2efa7e5d228 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013784.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013784.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C(=C(C2=CC=CC=C2S1(=O)=O)O)C(=O)NC3=CC=CC=N3 CH$IUPAC: InChI=1S/C15H13N3O4S/c1-18-13(15(20)17-12-8-4-5-9-16-12)14(19)10-6-2-3-7-11(10)23(18,21)22/h2-9,19H,1H3,(H,16,17,20) CH$LINK: CAS 36322-90-4 CH$LINK: INCHIKEY QYSPLQLAKJAUJT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000309; Organic compounds; Organoheterocyclic compounds; Benzothiazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013785.txt b/BAFG/MSBNK-BAFG-CSL23111013785.txt index 5454d5c7269..f1f4fdee81a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013785.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013785.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C(=C(C2=CC=CC=C2S1(=O)=O)O)C(=O)NC3=CC=CC=N3 CH$IUPAC: InChI=1S/C15H13N3O4S/c1-18-13(15(20)17-12-8-4-5-9-16-12)14(19)10-6-2-3-7-11(10)23(18,21)22/h2-9,19H,1H3,(H,16,17,20) CH$LINK: CAS 36322-90-4 CH$LINK: INCHIKEY QYSPLQLAKJAUJT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000309; Organic compounds; Organoheterocyclic compounds; Benzothiazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013786.txt b/BAFG/MSBNK-BAFG-CSL23111013786.txt index 20dfa283398..d4230cc0854 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013786.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013786.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C(=C(C2=CC=CC=C2S1(=O)=O)O)C(=O)NC3=CC=CC=N3 CH$IUPAC: InChI=1S/C15H13N3O4S/c1-18-13(15(20)17-12-8-4-5-9-16-12)14(19)10-6-2-3-7-11(10)23(18,21)22/h2-9,19H,1H3,(H,16,17,20) CH$LINK: CAS 36322-90-4 CH$LINK: INCHIKEY QYSPLQLAKJAUJT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000309; Organic compounds; Organoheterocyclic compounds; Benzothiazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013787.txt b/BAFG/MSBNK-BAFG-CSL23111013787.txt index 4eb1b01fd42..7b710cafa66 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013787.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013787.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C(=C(C2=CC=CC=C2S1(=O)=O)O)C(=O)NC3=CC=CC=N3 CH$IUPAC: InChI=1S/C15H13N3O4S/c1-18-13(15(20)17-12-8-4-5-9-16-12)14(19)10-6-2-3-7-11(10)23(18,21)22/h2-9,19H,1H3,(H,16,17,20) CH$LINK: CAS 36322-90-4 CH$LINK: INCHIKEY QYSPLQLAKJAUJT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000309; Organic compounds; Organoheterocyclic compounds; Benzothiazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013788.txt b/BAFG/MSBNK-BAFG-CSL23111013788.txt index b4dfcab375f..33a63c55633 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013788.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013788.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C(=C(C2=CC=CC=C2S1(=O)=O)O)C(=O)NC3=CC=CC=N3 CH$IUPAC: InChI=1S/C15H13N3O4S/c1-18-13(15(20)17-12-8-4-5-9-16-12)14(19)10-6-2-3-7-11(10)23(18,21)22/h2-9,19H,1H3,(H,16,17,20) CH$LINK: CAS 36322-90-4 CH$LINK: INCHIKEY QYSPLQLAKJAUJT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000309; Organic compounds; Organoheterocyclic compounds; Benzothiazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013804.txt b/BAFG/MSBNK-BAFG-CSL23111013804.txt index 49a17a45193..57ae48779d2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013804.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013804.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1(CCCC(N1[O])(C)C)C CH$IUPAC: InChI=1S/C9H18NO/c1-8(2)6-5-7-9(3,4)10(8)11/h5-7H2,1-4H3 CH$LINK: CAS 2564-83-2 CH$LINK: INCHIKEY QYTDEUPAUMOIOP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000195; Organic compounds; Organoheterocyclic compounds; Piperidines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013805.txt b/BAFG/MSBNK-BAFG-CSL23111013805.txt index 8dfdd384ab2..44bd4a49533 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013805.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013805.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1(CCCC(N1[O])(C)C)C CH$IUPAC: InChI=1S/C9H18NO/c1-8(2)6-5-7-9(3,4)10(8)11/h5-7H2,1-4H3 CH$LINK: CAS 2564-83-2 CH$LINK: INCHIKEY QYTDEUPAUMOIOP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000195; Organic compounds; Organoheterocyclic compounds; Piperidines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013806.txt b/BAFG/MSBNK-BAFG-CSL23111013806.txt index a47eefc49ab..fc7993a0f89 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013806.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013806.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1(CCCC(N1[O])(C)C)C CH$IUPAC: InChI=1S/C9H18NO/c1-8(2)6-5-7-9(3,4)10(8)11/h5-7H2,1-4H3 CH$LINK: CAS 2564-83-2 CH$LINK: INCHIKEY QYTDEUPAUMOIOP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000195; Organic compounds; Organoheterocyclic compounds; Piperidines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013807.txt b/BAFG/MSBNK-BAFG-CSL23111013807.txt index 7201c020a7b..a2c9c5b3eaa 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013807.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013807.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1(CCCC(N1[O])(C)C)C CH$IUPAC: InChI=1S/C9H18NO/c1-8(2)6-5-7-9(3,4)10(8)11/h5-7H2,1-4H3 CH$LINK: CAS 2564-83-2 CH$LINK: INCHIKEY QYTDEUPAUMOIOP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000195; Organic compounds; Organoheterocyclic compounds; Piperidines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013808.txt b/BAFG/MSBNK-BAFG-CSL23111013808.txt index 22ac96b07da..71d1b08ca80 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013808.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013808.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1(CCCC(N1[O])(C)C)C CH$IUPAC: InChI=1S/C9H18NO/c1-8(2)6-5-7-9(3,4)10(8)11/h5-7H2,1-4H3 CH$LINK: CAS 2564-83-2 CH$LINK: INCHIKEY QYTDEUPAUMOIOP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000195; Organic compounds; Organoheterocyclic compounds; Piperidines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013812.txt b/BAFG/MSBNK-BAFG-CSL23111013812.txt index 8134e8cf481..411cd2dc975 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013812.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013812.txt @@ -13,6 +13,7 @@ CH$EXACT_MASS: 266.1518 CH$SMILES: Oc1ccccc1C(=O)OCC(CC)CCC(C)O CH$IUPAC: InChI=1S/C15H22O4/c1-3-12(9-8-11(2)16)10-19-15(18)13-6-4-5-7-14(13)17/h4-7,11-12,16-17H,3,8-10H2,1-2H3 CH$LINK: INCHIKEY GBHBFLJCRCERFT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013820.txt b/BAFG/MSBNK-BAFG-CSL23111013820.txt index adb9d8c7acb..c7e14f69d38 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013820.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013820.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(CC(CC(N1[O])(C)C)O)C CH$IUPAC: InChI=1S/C9H18NO2/c1-8(2)5-7(11)6-9(3,4)10(8)12/h7,11H,5-6H2,1-4H3 CH$LINK: CAS 2226-96-2 CH$LINK: INCHIKEY UZFMOKQJFYMBGY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000195; Organic compounds; Organoheterocyclic compounds; Piperidines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013821.txt b/BAFG/MSBNK-BAFG-CSL23111013821.txt index 7b95cbbdeb4..1f7061a7796 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013821.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013821.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(CC(CC(N1[O])(C)C)O)C CH$IUPAC: InChI=1S/C9H18NO2/c1-8(2)5-7(11)6-9(3,4)10(8)12/h7,11H,5-6H2,1-4H3 CH$LINK: CAS 2226-96-2 CH$LINK: INCHIKEY UZFMOKQJFYMBGY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000195; Organic compounds; Organoheterocyclic compounds; Piperidines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013822.txt b/BAFG/MSBNK-BAFG-CSL23111013822.txt index f64ff68e8c2..1f4ee29b9dd 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013822.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013822.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(CC(CC(N1[O])(C)C)O)C CH$IUPAC: InChI=1S/C9H18NO2/c1-8(2)5-7(11)6-9(3,4)10(8)12/h7,11H,5-6H2,1-4H3 CH$LINK: CAS 2226-96-2 CH$LINK: INCHIKEY UZFMOKQJFYMBGY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000195; Organic compounds; Organoheterocyclic compounds; Piperidines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013823.txt b/BAFG/MSBNK-BAFG-CSL23111013823.txt index 7c56a588f64..c0a2a6ed581 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013823.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013823.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(CC(CC(N1[O])(C)C)O)C CH$IUPAC: InChI=1S/C9H18NO2/c1-8(2)5-7(11)6-9(3,4)10(8)12/h7,11H,5-6H2,1-4H3 CH$LINK: CAS 2226-96-2 CH$LINK: INCHIKEY UZFMOKQJFYMBGY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000195; Organic compounds; Organoheterocyclic compounds; Piperidines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013824.txt b/BAFG/MSBNK-BAFG-CSL23111013824.txt index a09def2b11f..ff99a2beb92 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013824.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013824.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(CC(CC(N1[O])(C)C)O)C CH$IUPAC: InChI=1S/C9H18NO2/c1-8(2)5-7(11)6-9(3,4)10(8)12/h7,11H,5-6H2,1-4H3 CH$LINK: CAS 2226-96-2 CH$LINK: INCHIKEY UZFMOKQJFYMBGY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000195; Organic compounds; Organoheterocyclic compounds; Piperidines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013825.txt b/BAFG/MSBNK-BAFG-CSL23111013825.txt index 12f7906314a..4bb55d9bd3b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013825.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013825.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(CC(CC(N1[O])(C)C)O)C CH$IUPAC: InChI=1S/C9H18NO2/c1-8(2)5-7(11)6-9(3,4)10(8)12/h7,11H,5-6H2,1-4H3 CH$LINK: CAS 2226-96-2 CH$LINK: INCHIKEY UZFMOKQJFYMBGY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000195; Organic compounds; Organoheterocyclic compounds; Piperidines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013826.txt b/BAFG/MSBNK-BAFG-CSL23111013826.txt index 715d6e6f52c..8a389cf851a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013826.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013826.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)C(=C(C#N)C(=O)O)C2=CC=CC=C2 CH$IUPAC: InChI=1S/C16H11NO2/c17-11-14(16(18)19)15(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10H,(H,18,19) CH$LINK: CAS 10380-41-3 CH$LINK: INCHIKEY VSXIZXFGQGKZQG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013827.txt b/BAFG/MSBNK-BAFG-CSL23111013827.txt index 5982f73f908..749ac3641f5 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013827.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013827.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)C(=C(C#N)C(=O)O)C2=CC=CC=C2 CH$IUPAC: InChI=1S/C16H11NO2/c17-11-14(16(18)19)15(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10H,(H,18,19) CH$LINK: CAS 10380-41-3 CH$LINK: INCHIKEY VSXIZXFGQGKZQG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013828.txt b/BAFG/MSBNK-BAFG-CSL23111013828.txt index 32394df6468..62bf95fa30a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013828.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013828.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)C(=C(C#N)C(=O)O)C2=CC=CC=C2 CH$IUPAC: InChI=1S/C16H11NO2/c17-11-14(16(18)19)15(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10H,(H,18,19) CH$LINK: CAS 10380-41-3 CH$LINK: INCHIKEY VSXIZXFGQGKZQG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013829.txt b/BAFG/MSBNK-BAFG-CSL23111013829.txt index 5fb6ad28860..2d741f0fae1 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013829.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013829.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)C(=C(C#N)C(=O)O)C2=CC=CC=C2 CH$IUPAC: InChI=1S/C16H11NO2/c17-11-14(16(18)19)15(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10H,(H,18,19) CH$LINK: CAS 10380-41-3 CH$LINK: INCHIKEY VSXIZXFGQGKZQG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013830.txt b/BAFG/MSBNK-BAFG-CSL23111013830.txt index 630c938f4ba..5107101df72 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013830.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013830.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)C(=C(C#N)C(=O)O)C2=CC=CC=C2 CH$IUPAC: InChI=1S/C16H11NO2/c17-11-14(16(18)19)15(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10H,(H,18,19) CH$LINK: CAS 10380-41-3 CH$LINK: INCHIKEY VSXIZXFGQGKZQG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013831.txt b/BAFG/MSBNK-BAFG-CSL23111013831.txt index 49da06b0908..9e3c458a107 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013831.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013831.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)C(=C(C#N)C(=O)O)C2=CC=CC=C2 CH$IUPAC: InChI=1S/C16H11NO2/c17-11-14(16(18)19)15(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10H,(H,18,19) CH$LINK: CAS 10380-41-3 CH$LINK: INCHIKEY VSXIZXFGQGKZQG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013832.txt b/BAFG/MSBNK-BAFG-CSL23111013832.txt index e09caef02dc..11cb282f0bf 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013832.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013832.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)C(=C(C#N)C(=O)O)C2=CC=CC=C2 CH$IUPAC: InChI=1S/C16H11NO2/c17-11-14(16(18)19)15(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10H,(H,18,19) CH$LINK: CAS 10380-41-3 CH$LINK: INCHIKEY VSXIZXFGQGKZQG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013833.txt b/BAFG/MSBNK-BAFG-CSL23111013833.txt index d2c5e44d214..09dcb6852b5 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013833.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013833.txt @@ -14,6 +14,7 @@ CH$SMILES: OC(CC(O)(C(O)=O)CC(O)=O)=O CH$IUPAC: InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12) CH$LINK: CAS 77-92-9 CH$LINK: INCHIKEY KRKNYBCHXYNGOX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001986; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Tricarboxylic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013834.txt b/BAFG/MSBNK-BAFG-CSL23111013834.txt index ce308423d3b..f32526eebff 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013834.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013834.txt @@ -14,6 +14,7 @@ CH$SMILES: OC(CC(O)(C(O)=O)CC(O)=O)=O CH$IUPAC: InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12) CH$LINK: CAS 77-92-9 CH$LINK: INCHIKEY KRKNYBCHXYNGOX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001986; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Tricarboxylic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013835.txt b/BAFG/MSBNK-BAFG-CSL23111013835.txt index b7815d9a119..1472a125011 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013835.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013835.txt @@ -14,6 +14,7 @@ CH$SMILES: OC(CC(O)(C(O)=O)CC(O)=O)=O CH$IUPAC: InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12) CH$LINK: CAS 77-92-9 CH$LINK: INCHIKEY KRKNYBCHXYNGOX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001986; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Tricarboxylic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013836.txt b/BAFG/MSBNK-BAFG-CSL23111013836.txt index f3fadd2e7c4..d691f984215 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013836.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013836.txt @@ -14,6 +14,7 @@ CH$SMILES: OC(CC(O)(C(O)=O)CC(O)=O)=O CH$IUPAC: InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12) CH$LINK: CAS 77-92-9 CH$LINK: INCHIKEY KRKNYBCHXYNGOX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001986; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Tricarboxylic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013837.txt b/BAFG/MSBNK-BAFG-CSL23111013837.txt index 526178011ae..b402f0779ab 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013837.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013837.txt @@ -14,6 +14,7 @@ CH$SMILES: OC(CC(O)(C(O)=O)CC(O)=O)=O CH$IUPAC: InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12) CH$LINK: CAS 77-92-9 CH$LINK: INCHIKEY KRKNYBCHXYNGOX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001986; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Tricarboxylic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013838.txt b/BAFG/MSBNK-BAFG-CSL23111013838.txt index 665c0474f9e..79fb45a7e82 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013838.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013838.txt @@ -14,6 +14,7 @@ CH$SMILES: OC(CC(O)(C(O)=O)CC(O)=O)=O CH$IUPAC: InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12) CH$LINK: CAS 77-92-9 CH$LINK: INCHIKEY KRKNYBCHXYNGOX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001986; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Tricarboxylic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013839.txt b/BAFG/MSBNK-BAFG-CSL23111013839.txt index 73fbef284bb..1b1bd36b7df 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013839.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013839.txt @@ -14,6 +14,7 @@ CH$SMILES: OC(CC(O)(C(O)=O)CC(O)=O)=O CH$IUPAC: InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12) CH$LINK: CAS 77-92-9 CH$LINK: INCHIKEY KRKNYBCHXYNGOX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001986; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Tricarboxylic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013840.txt b/BAFG/MSBNK-BAFG-CSL23111013840.txt index a54485ad39d..0b3bb7d50eb 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013840.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013840.txt @@ -14,6 +14,7 @@ CH$SMILES: OC(CC(O)(C(O)=O)CC(O)=O)=O CH$IUPAC: InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12) CH$LINK: CAS 77-92-9 CH$LINK: INCHIKEY KRKNYBCHXYNGOX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001986; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Tricarboxylic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013841.txt b/BAFG/MSBNK-BAFG-CSL23111013841.txt index 74cf9b8be1c..8265b408e5d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013841.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013841.txt @@ -14,6 +14,7 @@ CH$SMILES: OC(CC(O)(C(O)=O)CC(O)=O)=O CH$IUPAC: InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12) CH$LINK: CAS 77-92-9 CH$LINK: INCHIKEY KRKNYBCHXYNGOX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001986; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Tricarboxylic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013842.txt b/BAFG/MSBNK-BAFG-CSL23111013842.txt index d296ee3d31b..bdbb8ffb798 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013842.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013842.txt @@ -14,6 +14,7 @@ CH$SMILES: OC(CC(O)(C(O)=O)CC(O)=O)=O CH$IUPAC: InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12) CH$LINK: CAS 77-92-9 CH$LINK: INCHIKEY KRKNYBCHXYNGOX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001986; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Tricarboxylic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013843.txt b/BAFG/MSBNK-BAFG-CSL23111013843.txt index acc313a07e2..46b2f932403 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013843.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013843.txt @@ -15,6 +15,7 @@ CH$SMILES: C(CS(=O)(=O)O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F CH$IUPAC: InChI=1S/C8H5F13O3S/c9-3(10,1-2-25(22,23)24)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h1-2H2,(H,22,23,24) CH$LINK: CAS 27619-97-2 CH$LINK: INCHIKEY VIONGDJUYAYOPU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000270; Organic compounds; Organic acids and derivatives; Organic sulfonic acids and derivatives; Organosulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013844.txt b/BAFG/MSBNK-BAFG-CSL23111013844.txt index 6fa39964169..09b428634b8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013844.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013844.txt @@ -15,6 +15,7 @@ CH$SMILES: C(CS(=O)(=O)O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F CH$IUPAC: InChI=1S/C8H5F13O3S/c9-3(10,1-2-25(22,23)24)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h1-2H2,(H,22,23,24) CH$LINK: CAS 27619-97-2 CH$LINK: INCHIKEY VIONGDJUYAYOPU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000270; Organic compounds; Organic acids and derivatives; Organic sulfonic acids and derivatives; Organosulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013845.txt b/BAFG/MSBNK-BAFG-CSL23111013845.txt index a971b12328f..17199a91590 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013845.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013845.txt @@ -15,6 +15,7 @@ CH$SMILES: C(CS(=O)(=O)O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F CH$IUPAC: InChI=1S/C8H5F13O3S/c9-3(10,1-2-25(22,23)24)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h1-2H2,(H,22,23,24) CH$LINK: CAS 27619-97-2 CH$LINK: INCHIKEY VIONGDJUYAYOPU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000270; Organic compounds; Organic acids and derivatives; Organic sulfonic acids and derivatives; Organosulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013846.txt b/BAFG/MSBNK-BAFG-CSL23111013846.txt index 0bce943e97b..4e30c4ad0f9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013846.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013846.txt @@ -15,6 +15,7 @@ CH$SMILES: C(CS(=O)(=O)O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F CH$IUPAC: InChI=1S/C8H5F13O3S/c9-3(10,1-2-25(22,23)24)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h1-2H2,(H,22,23,24) CH$LINK: CAS 27619-97-2 CH$LINK: INCHIKEY VIONGDJUYAYOPU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000270; Organic compounds; Organic acids and derivatives; Organic sulfonic acids and derivatives; Organosulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013847.txt b/BAFG/MSBNK-BAFG-CSL23111013847.txt index ccc70f8b055..95853ec6f4d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013847.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013847.txt @@ -15,6 +15,7 @@ CH$SMILES: C(CS(=O)(=O)O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F CH$IUPAC: InChI=1S/C8H5F13O3S/c9-3(10,1-2-25(22,23)24)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h1-2H2,(H,22,23,24) CH$LINK: CAS 27619-97-2 CH$LINK: INCHIKEY VIONGDJUYAYOPU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000270; Organic compounds; Organic acids and derivatives; Organic sulfonic acids and derivatives; Organosulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013848.txt b/BAFG/MSBNK-BAFG-CSL23111013848.txt index 682729cafe2..f0eb40790a2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013848.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013848.txt @@ -15,6 +15,7 @@ CH$SMILES: C(CS(=O)(=O)O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F CH$IUPAC: InChI=1S/C8H5F13O3S/c9-3(10,1-2-25(22,23)24)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h1-2H2,(H,22,23,24) CH$LINK: CAS 27619-97-2 CH$LINK: INCHIKEY VIONGDJUYAYOPU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000270; Organic compounds; Organic acids and derivatives; Organic sulfonic acids and derivatives; Organosulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013849.txt b/BAFG/MSBNK-BAFG-CSL23111013849.txt index 01f7d6bc2d5..f866296d50e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013849.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013849.txt @@ -15,6 +15,7 @@ CH$SMILES: C(CS(=O)(=O)O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F CH$IUPAC: InChI=1S/C8H5F13O3S/c9-3(10,1-2-25(22,23)24)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h1-2H2,(H,22,23,24) CH$LINK: CAS 27619-97-2 CH$LINK: INCHIKEY VIONGDJUYAYOPU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000270; Organic compounds; Organic acids and derivatives; Organic sulfonic acids and derivatives; Organosulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013850.txt b/BAFG/MSBNK-BAFG-CSL23111013850.txt index 9d500d05b0e..a5538b7f2f2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013850.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013850.txt @@ -15,6 +15,7 @@ CH$SMILES: C(CS(=O)(=O)O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F CH$IUPAC: InChI=1S/C8H5F13O3S/c9-3(10,1-2-25(22,23)24)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h1-2H2,(H,22,23,24) CH$LINK: CAS 27619-97-2 CH$LINK: INCHIKEY VIONGDJUYAYOPU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000270; Organic compounds; Organic acids and derivatives; Organic sulfonic acids and derivatives; Organosulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013851.txt b/BAFG/MSBNK-BAFG-CSL23111013851.txt index e1bf90969bf..e6363cc69a5 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013851.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013851.txt @@ -15,6 +15,7 @@ CH$SMILES: C(CS(=O)(=O)O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F CH$IUPAC: InChI=1S/C8H5F13O3S/c9-3(10,1-2-25(22,23)24)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h1-2H2,(H,22,23,24) CH$LINK: CAS 27619-97-2 CH$LINK: INCHIKEY VIONGDJUYAYOPU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000270; Organic compounds; Organic acids and derivatives; Organic sulfonic acids and derivatives; Organosulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013852.txt b/BAFG/MSBNK-BAFG-CSL23111013852.txt index a31be5cc5c9..7f55ba5879d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013852.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013852.txt @@ -15,6 +15,7 @@ CH$SMILES: C(CS(=O)(=O)O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F CH$IUPAC: InChI=1S/C8H5F13O3S/c9-3(10,1-2-25(22,23)24)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h1-2H2,(H,22,23,24) CH$LINK: CAS 27619-97-2 CH$LINK: INCHIKEY VIONGDJUYAYOPU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000270; Organic compounds; Organic acids and derivatives; Organic sulfonic acids and derivatives; Organosulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013853.txt b/BAFG/MSBNK-BAFG-CSL23111013853.txt index 2d5368beb43..783c190e6cd 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013853.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013853.txt @@ -15,6 +15,7 @@ CH$SMILES: C(CS(=O)(=O)O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F CH$IUPAC: InChI=1S/C8H5F13O3S/c9-3(10,1-2-25(22,23)24)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h1-2H2,(H,22,23,24) CH$LINK: CAS 27619-97-2 CH$LINK: INCHIKEY VIONGDJUYAYOPU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000270; Organic compounds; Organic acids and derivatives; Organic sulfonic acids and derivatives; Organosulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013854.txt b/BAFG/MSBNK-BAFG-CSL23111013854.txt index 2742c2ff615..4048330c184 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013854.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013854.txt @@ -15,6 +15,7 @@ CH$SMILES: C(CS(=O)(=O)O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F CH$IUPAC: InChI=1S/C8H5F13O3S/c9-3(10,1-2-25(22,23)24)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h1-2H2,(H,22,23,24) CH$LINK: CAS 27619-97-2 CH$LINK: INCHIKEY VIONGDJUYAYOPU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000270; Organic compounds; Organic acids and derivatives; Organic sulfonic acids and derivatives; Organosulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013855.txt b/BAFG/MSBNK-BAFG-CSL23111013855.txt index 329e5ac9b55..3229b584618 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013855.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013855.txt @@ -15,6 +15,7 @@ CH$SMILES: C(CS(=O)(=O)O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F CH$IUPAC: InChI=1S/C8H5F13O3S/c9-3(10,1-2-25(22,23)24)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h1-2H2,(H,22,23,24) CH$LINK: CAS 27619-97-2 CH$LINK: INCHIKEY VIONGDJUYAYOPU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000270; Organic compounds; Organic acids and derivatives; Organic sulfonic acids and derivatives; Organosulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013856.txt b/BAFG/MSBNK-BAFG-CSL23111013856.txt index e08907b85ee..a0f56fabe40 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013856.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013856.txt @@ -15,6 +15,7 @@ CH$SMILES: C(CS(=O)(=O)O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F CH$IUPAC: InChI=1S/C8H5F13O3S/c9-3(10,1-2-25(22,23)24)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h1-2H2,(H,22,23,24) CH$LINK: CAS 27619-97-2 CH$LINK: INCHIKEY VIONGDJUYAYOPU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000270; Organic compounds; Organic acids and derivatives; Organic sulfonic acids and derivatives; Organosulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013857.txt b/BAFG/MSBNK-BAFG-CSL23111013857.txt index c30374c0bb1..7a139b7fabf 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013857.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013857.txt @@ -15,6 +15,7 @@ CH$SMILES: C(CS(=O)(=O)O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F CH$IUPAC: InChI=1S/C8H5F13O3S/c9-3(10,1-2-25(22,23)24)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h1-2H2,(H,22,23,24) CH$LINK: CAS 27619-97-2 CH$LINK: INCHIKEY VIONGDJUYAYOPU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000270; Organic compounds; Organic acids and derivatives; Organic sulfonic acids and derivatives; Organosulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013858.txt b/BAFG/MSBNK-BAFG-CSL23111013858.txt index fbfb7b2bef0..4699425fb90 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013858.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013858.txt @@ -15,6 +15,7 @@ CH$SMILES: C(CS(=O)(=O)O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F CH$IUPAC: InChI=1S/C8H5F13O3S/c9-3(10,1-2-25(22,23)24)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h1-2H2,(H,22,23,24) CH$LINK: CAS 27619-97-2 CH$LINK: INCHIKEY VIONGDJUYAYOPU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000270; Organic compounds; Organic acids and derivatives; Organic sulfonic acids and derivatives; Organosulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013859.txt b/BAFG/MSBNK-BAFG-CSL23111013859.txt index 8dc2f06f843..cb303265c91 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013859.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013859.txt @@ -14,6 +14,7 @@ CH$SMILES: CNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F CH$IUPAC: InChI=1S/C9H4F17NO2S/c1-27-30(28,29)9(25,26)7(20,21)5(16,17)3(12,13)2(10,11)4(14,15)6(18,19)8(22,23)24/h27H,1H3 CH$LINK: CAS 31506-32-8 CH$LINK: INCHIKEY SRMWNTGHXHOWBT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001027; Organic compounds; Organohalogen compounds; Alkyl halides; Alkyl fluorides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013860.txt b/BAFG/MSBNK-BAFG-CSL23111013860.txt index 583c252862b..4df7c596f76 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013860.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013860.txt @@ -14,6 +14,7 @@ CH$SMILES: CNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F CH$IUPAC: InChI=1S/C9H4F17NO2S/c1-27-30(28,29)9(25,26)7(20,21)5(16,17)3(12,13)2(10,11)4(14,15)6(18,19)8(22,23)24/h27H,1H3 CH$LINK: CAS 31506-32-8 CH$LINK: INCHIKEY SRMWNTGHXHOWBT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001027; Organic compounds; Organohalogen compounds; Alkyl halides; Alkyl fluorides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013861.txt b/BAFG/MSBNK-BAFG-CSL23111013861.txt index 8875906c0b7..a264ed45e81 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013861.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013861.txt @@ -14,6 +14,7 @@ CH$SMILES: CNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F CH$IUPAC: InChI=1S/C9H4F17NO2S/c1-27-30(28,29)9(25,26)7(20,21)5(16,17)3(12,13)2(10,11)4(14,15)6(18,19)8(22,23)24/h27H,1H3 CH$LINK: CAS 31506-32-8 CH$LINK: INCHIKEY SRMWNTGHXHOWBT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001027; Organic compounds; Organohalogen compounds; Alkyl halides; Alkyl fluorides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013862.txt b/BAFG/MSBNK-BAFG-CSL23111013862.txt index 96d27e1f8e3..b1b70bd53ba 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013862.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013862.txt @@ -14,6 +14,7 @@ CH$SMILES: CNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F CH$IUPAC: InChI=1S/C9H4F17NO2S/c1-27-30(28,29)9(25,26)7(20,21)5(16,17)3(12,13)2(10,11)4(14,15)6(18,19)8(22,23)24/h27H,1H3 CH$LINK: CAS 31506-32-8 CH$LINK: INCHIKEY SRMWNTGHXHOWBT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001027; Organic compounds; Organohalogen compounds; Alkyl halides; Alkyl fluorides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013863.txt b/BAFG/MSBNK-BAFG-CSL23111013863.txt index 09235843d6c..89ef1d644e0 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013863.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013863.txt @@ -14,6 +14,7 @@ CH$SMILES: CNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F CH$IUPAC: InChI=1S/C9H4F17NO2S/c1-27-30(28,29)9(25,26)7(20,21)5(16,17)3(12,13)2(10,11)4(14,15)6(18,19)8(22,23)24/h27H,1H3 CH$LINK: CAS 31506-32-8 CH$LINK: INCHIKEY SRMWNTGHXHOWBT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001027; Organic compounds; Organohalogen compounds; Alkyl halides; Alkyl fluorides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013864.txt b/BAFG/MSBNK-BAFG-CSL23111013864.txt index 3e35e243386..7efaded0aae 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013864.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013864.txt @@ -14,6 +14,7 @@ CH$SMILES: CNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F CH$IUPAC: InChI=1S/C9H4F17NO2S/c1-27-30(28,29)9(25,26)7(20,21)5(16,17)3(12,13)2(10,11)4(14,15)6(18,19)8(22,23)24/h27H,1H3 CH$LINK: CAS 31506-32-8 CH$LINK: INCHIKEY SRMWNTGHXHOWBT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001027; Organic compounds; Organohalogen compounds; Alkyl halides; Alkyl fluorides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013865.txt b/BAFG/MSBNK-BAFG-CSL23111013865.txt index a440105c8c7..4db75eb861d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013865.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013865.txt @@ -14,6 +14,7 @@ CH$SMILES: CNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F CH$IUPAC: InChI=1S/C9H4F17NO2S/c1-27-30(28,29)9(25,26)7(20,21)5(16,17)3(12,13)2(10,11)4(14,15)6(18,19)8(22,23)24/h27H,1H3 CH$LINK: CAS 31506-32-8 CH$LINK: INCHIKEY SRMWNTGHXHOWBT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001027; Organic compounds; Organohalogen compounds; Alkyl halides; Alkyl fluorides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013866.txt b/BAFG/MSBNK-BAFG-CSL23111013866.txt index afca185b671..e4eea42e844 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013866.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013866.txt @@ -14,6 +14,7 @@ CH$SMILES: CNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F CH$IUPAC: InChI=1S/C9H4F17NO2S/c1-27-30(28,29)9(25,26)7(20,21)5(16,17)3(12,13)2(10,11)4(14,15)6(18,19)8(22,23)24/h27H,1H3 CH$LINK: CAS 31506-32-8 CH$LINK: INCHIKEY SRMWNTGHXHOWBT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001027; Organic compounds; Organohalogen compounds; Alkyl halides; Alkyl fluorides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013867.txt b/BAFG/MSBNK-BAFG-CSL23111013867.txt index d9fc71d5990..2094b9a832e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013867.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013867.txt @@ -14,6 +14,7 @@ CH$SMILES: CNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F CH$IUPAC: InChI=1S/C9H4F17NO2S/c1-27-30(28,29)9(25,26)7(20,21)5(16,17)3(12,13)2(10,11)4(14,15)6(18,19)8(22,23)24/h27H,1H3 CH$LINK: CAS 31506-32-8 CH$LINK: INCHIKEY SRMWNTGHXHOWBT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001027; Organic compounds; Organohalogen compounds; Alkyl halides; Alkyl fluorides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013868.txt b/BAFG/MSBNK-BAFG-CSL23111013868.txt index 240231964be..76de2b2c4ea 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013868.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013868.txt @@ -14,6 +14,7 @@ CH$SMILES: CNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F CH$IUPAC: InChI=1S/C9H4F17NO2S/c1-27-30(28,29)9(25,26)7(20,21)5(16,17)3(12,13)2(10,11)4(14,15)6(18,19)8(22,23)24/h27H,1H3 CH$LINK: CAS 31506-32-8 CH$LINK: INCHIKEY SRMWNTGHXHOWBT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001027; Organic compounds; Organohalogen compounds; Alkyl halides; Alkyl fluorides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013869.txt b/BAFG/MSBNK-BAFG-CSL23111013869.txt index 511550c1bbd..8382e08af49 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013869.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013869.txt @@ -14,6 +14,7 @@ CH$SMILES: CNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F CH$IUPAC: InChI=1S/C9H4F17NO2S/c1-27-30(28,29)9(25,26)7(20,21)5(16,17)3(12,13)2(10,11)4(14,15)6(18,19)8(22,23)24/h27H,1H3 CH$LINK: CAS 31506-32-8 CH$LINK: INCHIKEY SRMWNTGHXHOWBT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001027; Organic compounds; Organohalogen compounds; Alkyl halides; Alkyl fluorides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013870.txt b/BAFG/MSBNK-BAFG-CSL23111013870.txt index a5e62f43e69..9769ec26212 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013870.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013870.txt @@ -14,6 +14,7 @@ CH$SMILES: CNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F CH$IUPAC: InChI=1S/C9H4F17NO2S/c1-27-30(28,29)9(25,26)7(20,21)5(16,17)3(12,13)2(10,11)4(14,15)6(18,19)8(22,23)24/h27H,1H3 CH$LINK: CAS 31506-32-8 CH$LINK: INCHIKEY SRMWNTGHXHOWBT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001027; Organic compounds; Organohalogen compounds; Alkyl halides; Alkyl fluorides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013871.txt b/BAFG/MSBNK-BAFG-CSL23111013871.txt index e03b7583be2..a2a46ee04ba 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013871.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013871.txt @@ -14,6 +14,7 @@ CH$SMILES: CNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F CH$IUPAC: InChI=1S/C9H4F17NO2S/c1-27-30(28,29)9(25,26)7(20,21)5(16,17)3(12,13)2(10,11)4(14,15)6(18,19)8(22,23)24/h27H,1H3 CH$LINK: CAS 31506-32-8 CH$LINK: INCHIKEY SRMWNTGHXHOWBT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001027; Organic compounds; Organohalogen compounds; Alkyl halides; Alkyl fluorides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013872.txt b/BAFG/MSBNK-BAFG-CSL23111013872.txt index cd4b66be475..11daefc170e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013872.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013872.txt @@ -14,6 +14,7 @@ CH$SMILES: CNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F CH$IUPAC: InChI=1S/C9H4F17NO2S/c1-27-30(28,29)9(25,26)7(20,21)5(16,17)3(12,13)2(10,11)4(14,15)6(18,19)8(22,23)24/h27H,1H3 CH$LINK: CAS 31506-32-8 CH$LINK: INCHIKEY SRMWNTGHXHOWBT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001027; Organic compounds; Organohalogen compounds; Alkyl halides; Alkyl fluorides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013873.txt b/BAFG/MSBNK-BAFG-CSL23111013873.txt index ec0b0f29769..1e86d181a4b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013873.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013873.txt @@ -14,6 +14,7 @@ CH$SMILES: CNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F CH$IUPAC: InChI=1S/C9H4F17NO2S/c1-27-30(28,29)9(25,26)7(20,21)5(16,17)3(12,13)2(10,11)4(14,15)6(18,19)8(22,23)24/h27H,1H3 CH$LINK: CAS 31506-32-8 CH$LINK: INCHIKEY SRMWNTGHXHOWBT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001027; Organic compounds; Organohalogen compounds; Alkyl halides; Alkyl fluorides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013874.txt b/BAFG/MSBNK-BAFG-CSL23111013874.txt index b5994fcf90f..01cd9fc6817 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013874.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013874.txt @@ -14,6 +14,7 @@ CH$SMILES: CNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F CH$IUPAC: InChI=1S/C9H4F17NO2S/c1-27-30(28,29)9(25,26)7(20,21)5(16,17)3(12,13)2(10,11)4(14,15)6(18,19)8(22,23)24/h27H,1H3 CH$LINK: CAS 31506-32-8 CH$LINK: INCHIKEY SRMWNTGHXHOWBT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001027; Organic compounds; Organohalogen compounds; Alkyl halides; Alkyl fluorides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013875.txt b/BAFG/MSBNK-BAFG-CSL23111013875.txt index 569ea1cf27a..fe5358614ac 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013875.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013875.txt @@ -15,6 +15,7 @@ CH$SMILES: C(CS(=O)(=O)O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F CH$IUPAC: InChI=1S/C6H5F9O3S/c7-3(8,1-2-19(16,17)18)4(9,10)5(11,12)6(13,14)15/h1-2H2,(H,16,17,18) CH$LINK: CAS 757124-72-4 CH$LINK: INCHIKEY TXGIGTRUEITPSC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000270; Organic compounds; Organic acids and derivatives; Organic sulfonic acids and derivatives; Organosulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013876.txt b/BAFG/MSBNK-BAFG-CSL23111013876.txt index 6539e58aaa3..cd46c4173c2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013876.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013876.txt @@ -15,6 +15,7 @@ CH$SMILES: C(CS(=O)(=O)O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F CH$IUPAC: InChI=1S/C6H5F9O3S/c7-3(8,1-2-19(16,17)18)4(9,10)5(11,12)6(13,14)15/h1-2H2,(H,16,17,18) CH$LINK: CAS 757124-72-4 CH$LINK: INCHIKEY TXGIGTRUEITPSC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000270; Organic compounds; Organic acids and derivatives; Organic sulfonic acids and derivatives; Organosulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013877.txt b/BAFG/MSBNK-BAFG-CSL23111013877.txt index 2441c877c29..a55ccf3083a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013877.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013877.txt @@ -15,6 +15,7 @@ CH$SMILES: C(CS(=O)(=O)O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F CH$IUPAC: InChI=1S/C6H5F9O3S/c7-3(8,1-2-19(16,17)18)4(9,10)5(11,12)6(13,14)15/h1-2H2,(H,16,17,18) CH$LINK: CAS 757124-72-4 CH$LINK: INCHIKEY TXGIGTRUEITPSC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000270; Organic compounds; Organic acids and derivatives; Organic sulfonic acids and derivatives; Organosulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013878.txt b/BAFG/MSBNK-BAFG-CSL23111013878.txt index c1049cd9899..21f3b3a1f65 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013878.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013878.txt @@ -15,6 +15,7 @@ CH$SMILES: C(CS(=O)(=O)O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F CH$IUPAC: InChI=1S/C6H5F9O3S/c7-3(8,1-2-19(16,17)18)4(9,10)5(11,12)6(13,14)15/h1-2H2,(H,16,17,18) CH$LINK: CAS 757124-72-4 CH$LINK: INCHIKEY TXGIGTRUEITPSC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000270; Organic compounds; Organic acids and derivatives; Organic sulfonic acids and derivatives; Organosulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013879.txt b/BAFG/MSBNK-BAFG-CSL23111013879.txt index fde5b5e5fe3..94e4c59b566 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013879.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013879.txt @@ -15,6 +15,7 @@ CH$SMILES: C(CS(=O)(=O)O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F CH$IUPAC: InChI=1S/C6H5F9O3S/c7-3(8,1-2-19(16,17)18)4(9,10)5(11,12)6(13,14)15/h1-2H2,(H,16,17,18) CH$LINK: CAS 757124-72-4 CH$LINK: INCHIKEY TXGIGTRUEITPSC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000270; Organic compounds; Organic acids and derivatives; Organic sulfonic acids and derivatives; Organosulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013880.txt b/BAFG/MSBNK-BAFG-CSL23111013880.txt index 620bc95976b..b608fb25098 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013880.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013880.txt @@ -15,6 +15,7 @@ CH$SMILES: C(CS(=O)(=O)O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F CH$IUPAC: InChI=1S/C6H5F9O3S/c7-3(8,1-2-19(16,17)18)4(9,10)5(11,12)6(13,14)15/h1-2H2,(H,16,17,18) CH$LINK: CAS 757124-72-4 CH$LINK: INCHIKEY TXGIGTRUEITPSC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000270; Organic compounds; Organic acids and derivatives; Organic sulfonic acids and derivatives; Organosulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013881.txt b/BAFG/MSBNK-BAFG-CSL23111013881.txt index ff65c6421d6..c60ed1b14a8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013881.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013881.txt @@ -15,6 +15,7 @@ CH$SMILES: C(CS(=O)(=O)O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F CH$IUPAC: InChI=1S/C6H5F9O3S/c7-3(8,1-2-19(16,17)18)4(9,10)5(11,12)6(13,14)15/h1-2H2,(H,16,17,18) CH$LINK: CAS 757124-72-4 CH$LINK: INCHIKEY TXGIGTRUEITPSC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000270; Organic compounds; Organic acids and derivatives; Organic sulfonic acids and derivatives; Organosulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013882.txt b/BAFG/MSBNK-BAFG-CSL23111013882.txt index 532db31fe41..429dd109762 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013882.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013882.txt @@ -15,6 +15,7 @@ CH$SMILES: C(CS(=O)(=O)O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F CH$IUPAC: InChI=1S/C6H5F9O3S/c7-3(8,1-2-19(16,17)18)4(9,10)5(11,12)6(13,14)15/h1-2H2,(H,16,17,18) CH$LINK: CAS 757124-72-4 CH$LINK: INCHIKEY TXGIGTRUEITPSC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000270; Organic compounds; Organic acids and derivatives; Organic sulfonic acids and derivatives; Organosulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013883.txt b/BAFG/MSBNK-BAFG-CSL23111013883.txt index b0058fef186..ec253b93068 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013883.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013883.txt @@ -15,6 +15,7 @@ CH$SMILES: C(CS(=O)(=O)O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F CH$IUPAC: InChI=1S/C6H5F9O3S/c7-3(8,1-2-19(16,17)18)4(9,10)5(11,12)6(13,14)15/h1-2H2,(H,16,17,18) CH$LINK: CAS 757124-72-4 CH$LINK: INCHIKEY TXGIGTRUEITPSC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000270; Organic compounds; Organic acids and derivatives; Organic sulfonic acids and derivatives; Organosulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013884.txt b/BAFG/MSBNK-BAFG-CSL23111013884.txt index 3168ae227f3..a458f0358a9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013884.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013884.txt @@ -15,6 +15,7 @@ CH$SMILES: C(CS(=O)(=O)O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F CH$IUPAC: InChI=1S/C6H5F9O3S/c7-3(8,1-2-19(16,17)18)4(9,10)5(11,12)6(13,14)15/h1-2H2,(H,16,17,18) CH$LINK: CAS 757124-72-4 CH$LINK: INCHIKEY TXGIGTRUEITPSC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000270; Organic compounds; Organic acids and derivatives; Organic sulfonic acids and derivatives; Organosulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013885.txt b/BAFG/MSBNK-BAFG-CSL23111013885.txt index 8617d8eb7c4..06e90e84be7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013885.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013885.txt @@ -15,6 +15,7 @@ CH$SMILES: C(CS(=O)(=O)O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F CH$IUPAC: InChI=1S/C6H5F9O3S/c7-3(8,1-2-19(16,17)18)4(9,10)5(11,12)6(13,14)15/h1-2H2,(H,16,17,18) CH$LINK: CAS 757124-72-4 CH$LINK: INCHIKEY TXGIGTRUEITPSC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000270; Organic compounds; Organic acids and derivatives; Organic sulfonic acids and derivatives; Organosulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013886.txt b/BAFG/MSBNK-BAFG-CSL23111013886.txt index b44e6c0aada..41a83d0411d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013886.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013886.txt @@ -15,6 +15,7 @@ CH$SMILES: C(CS(=O)(=O)O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F CH$IUPAC: InChI=1S/C6H5F9O3S/c7-3(8,1-2-19(16,17)18)4(9,10)5(11,12)6(13,14)15/h1-2H2,(H,16,17,18) CH$LINK: CAS 757124-72-4 CH$LINK: INCHIKEY TXGIGTRUEITPSC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000270; Organic compounds; Organic acids and derivatives; Organic sulfonic acids and derivatives; Organosulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013887.txt b/BAFG/MSBNK-BAFG-CSL23111013887.txt index 58a5481d571..92576d828d8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013887.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013887.txt @@ -15,6 +15,7 @@ CH$SMILES: C(CS(=O)(=O)O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F CH$IUPAC: InChI=1S/C6H5F9O3S/c7-3(8,1-2-19(16,17)18)4(9,10)5(11,12)6(13,14)15/h1-2H2,(H,16,17,18) CH$LINK: CAS 757124-72-4 CH$LINK: INCHIKEY TXGIGTRUEITPSC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000270; Organic compounds; Organic acids and derivatives; Organic sulfonic acids and derivatives; Organosulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013888.txt b/BAFG/MSBNK-BAFG-CSL23111013888.txt index 2076ff956b8..b6f2b94ff04 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013888.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013888.txt @@ -15,6 +15,7 @@ CH$SMILES: C(CS(=O)(=O)O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F CH$IUPAC: InChI=1S/C6H5F9O3S/c7-3(8,1-2-19(16,17)18)4(9,10)5(11,12)6(13,14)15/h1-2H2,(H,16,17,18) CH$LINK: CAS 757124-72-4 CH$LINK: INCHIKEY TXGIGTRUEITPSC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000270; Organic compounds; Organic acids and derivatives; Organic sulfonic acids and derivatives; Organosulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013889.txt b/BAFG/MSBNK-BAFG-CSL23111013889.txt index a2b566ce862..aff822436a1 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013889.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013889.txt @@ -15,6 +15,7 @@ CH$SMILES: C(CS(=O)(=O)O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F CH$IUPAC: InChI=1S/C6H5F9O3S/c7-3(8,1-2-19(16,17)18)4(9,10)5(11,12)6(13,14)15/h1-2H2,(H,16,17,18) CH$LINK: CAS 757124-72-4 CH$LINK: INCHIKEY TXGIGTRUEITPSC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000270; Organic compounds; Organic acids and derivatives; Organic sulfonic acids and derivatives; Organosulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013890.txt b/BAFG/MSBNK-BAFG-CSL23111013890.txt index 16d7a125170..481b324a1a1 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013890.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013890.txt @@ -15,6 +15,7 @@ CH$SMILES: C(CS(=O)(=O)O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F CH$IUPAC: InChI=1S/C6H5F9O3S/c7-3(8,1-2-19(16,17)18)4(9,10)5(11,12)6(13,14)15/h1-2H2,(H,16,17,18) CH$LINK: CAS 757124-72-4 CH$LINK: INCHIKEY TXGIGTRUEITPSC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000270; Organic compounds; Organic acids and derivatives; Organic sulfonic acids and derivatives; Organosulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013891.txt b/BAFG/MSBNK-BAFG-CSL23111013891.txt index 18bb0d31be3..778197f0ce0 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013891.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013891.txt @@ -14,6 +14,7 @@ CH$SMILES: C(COP(=O)(O)O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F CH$IUPAC: InChI=1S/C8H6F13O4P/c9-3(10,1-2-25-26(22,23)24)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h1-2H2,(H2,22,23,24) CH$LINK: CAS 57678-01-0 CH$LINK: INCHIKEY FZTRDYSPWWJCOF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013892.txt b/BAFG/MSBNK-BAFG-CSL23111013892.txt index 087c1f4e94c..aa59c4e09f3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013892.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013892.txt @@ -14,6 +14,7 @@ CH$SMILES: C(COP(=O)(O)O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F CH$IUPAC: InChI=1S/C8H6F13O4P/c9-3(10,1-2-25-26(22,23)24)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h1-2H2,(H2,22,23,24) CH$LINK: CAS 57678-01-0 CH$LINK: INCHIKEY FZTRDYSPWWJCOF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013893.txt b/BAFG/MSBNK-BAFG-CSL23111013893.txt index 01759b68883..8364ba8b72a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013893.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013893.txt @@ -14,6 +14,7 @@ CH$SMILES: C(COP(=O)(O)O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F CH$IUPAC: InChI=1S/C8H6F13O4P/c9-3(10,1-2-25-26(22,23)24)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h1-2H2,(H2,22,23,24) CH$LINK: CAS 57678-01-0 CH$LINK: INCHIKEY FZTRDYSPWWJCOF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013894.txt b/BAFG/MSBNK-BAFG-CSL23111013894.txt index af029e5e968..f7f148f6b84 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013894.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013894.txt @@ -14,6 +14,7 @@ CH$SMILES: C(COP(=O)(O)O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F CH$IUPAC: InChI=1S/C8H6F13O4P/c9-3(10,1-2-25-26(22,23)24)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h1-2H2,(H2,22,23,24) CH$LINK: CAS 57678-01-0 CH$LINK: INCHIKEY FZTRDYSPWWJCOF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013895.txt b/BAFG/MSBNK-BAFG-CSL23111013895.txt index 18ed10c7eb6..2d57d662784 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013895.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013895.txt @@ -14,6 +14,7 @@ CH$SMILES: C(COP(=O)(O)O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F CH$IUPAC: InChI=1S/C8H6F13O4P/c9-3(10,1-2-25-26(22,23)24)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h1-2H2,(H2,22,23,24) CH$LINK: CAS 57678-01-0 CH$LINK: INCHIKEY FZTRDYSPWWJCOF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013896.txt b/BAFG/MSBNK-BAFG-CSL23111013896.txt index 9772e0a228d..c353f2cee76 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013896.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013896.txt @@ -14,6 +14,7 @@ CH$SMILES: C(COP(=O)(O)O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F CH$IUPAC: InChI=1S/C8H6F13O4P/c9-3(10,1-2-25-26(22,23)24)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h1-2H2,(H2,22,23,24) CH$LINK: CAS 57678-01-0 CH$LINK: INCHIKEY FZTRDYSPWWJCOF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013897.txt b/BAFG/MSBNK-BAFG-CSL23111013897.txt index ee292a753d4..59bed5a60ba 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013897.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013897.txt @@ -14,6 +14,7 @@ CH$SMILES: C(COP(=O)(O)O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F CH$IUPAC: InChI=1S/C8H6F13O4P/c9-3(10,1-2-25-26(22,23)24)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h1-2H2,(H2,22,23,24) CH$LINK: CAS 57678-01-0 CH$LINK: INCHIKEY FZTRDYSPWWJCOF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013898.txt b/BAFG/MSBNK-BAFG-CSL23111013898.txt index 4f4411d3392..9d72eb72c73 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013898.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013898.txt @@ -14,6 +14,7 @@ CH$SMILES: C(COP(=O)(O)O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F CH$IUPAC: InChI=1S/C8H6F13O4P/c9-3(10,1-2-25-26(22,23)24)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h1-2H2,(H2,22,23,24) CH$LINK: CAS 57678-01-0 CH$LINK: INCHIKEY FZTRDYSPWWJCOF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013899.txt b/BAFG/MSBNK-BAFG-CSL23111013899.txt index f3f02018049..4845b33b117 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013899.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013899.txt @@ -14,6 +14,7 @@ CH$SMILES: C(COP(=O)(O)O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F CH$IUPAC: InChI=1S/C8H6F13O4P/c9-3(10,1-2-25-26(22,23)24)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h1-2H2,(H2,22,23,24) CH$LINK: CAS 57678-01-0 CH$LINK: INCHIKEY FZTRDYSPWWJCOF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013900.txt b/BAFG/MSBNK-BAFG-CSL23111013900.txt index 8d8e5a61e99..ab3bc2f5103 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013900.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013900.txt @@ -14,6 +14,7 @@ CH$SMILES: C(COP(=O)(O)O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F CH$IUPAC: InChI=1S/C8H6F13O4P/c9-3(10,1-2-25-26(22,23)24)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h1-2H2,(H2,22,23,24) CH$LINK: CAS 57678-01-0 CH$LINK: INCHIKEY FZTRDYSPWWJCOF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013901.txt b/BAFG/MSBNK-BAFG-CSL23111013901.txt index 18a0fdea2a1..33507f808d5 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013901.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013901.txt @@ -14,6 +14,7 @@ CH$SMILES: C(COP(=O)(O)O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F CH$IUPAC: InChI=1S/C8H6F13O4P/c9-3(10,1-2-25-26(22,23)24)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h1-2H2,(H2,22,23,24) CH$LINK: CAS 57678-01-0 CH$LINK: INCHIKEY FZTRDYSPWWJCOF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013902.txt b/BAFG/MSBNK-BAFG-CSL23111013902.txt index d9f58365f84..9e59007579a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013902.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013902.txt @@ -14,6 +14,7 @@ CH$SMILES: C(COP(=O)(O)O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F CH$IUPAC: InChI=1S/C8H6F13O4P/c9-3(10,1-2-25-26(22,23)24)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h1-2H2,(H2,22,23,24) CH$LINK: CAS 57678-01-0 CH$LINK: INCHIKEY FZTRDYSPWWJCOF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013903.txt b/BAFG/MSBNK-BAFG-CSL23111013903.txt index 941dc9eb362..74e0451848d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013903.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013903.txt @@ -14,6 +14,7 @@ CH$SMILES: C(COP(=O)(O)O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F CH$IUPAC: InChI=1S/C8H6F13O4P/c9-3(10,1-2-25-26(22,23)24)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h1-2H2,(H2,22,23,24) CH$LINK: CAS 57678-01-0 CH$LINK: INCHIKEY FZTRDYSPWWJCOF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013904.txt b/BAFG/MSBNK-BAFG-CSL23111013904.txt index 85b14fc4ec8..99b28415b2c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013904.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013904.txt @@ -14,6 +14,7 @@ CH$SMILES: C(COP(=O)(O)O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F CH$IUPAC: InChI=1S/C8H6F13O4P/c9-3(10,1-2-25-26(22,23)24)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h1-2H2,(H2,22,23,24) CH$LINK: CAS 57678-01-0 CH$LINK: INCHIKEY FZTRDYSPWWJCOF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013905.txt b/BAFG/MSBNK-BAFG-CSL23111013905.txt index bbf318bfef0..9be84963478 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013905.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013905.txt @@ -14,6 +14,7 @@ CH$SMILES: C(COP(=O)(O)O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F CH$IUPAC: InChI=1S/C8H6F13O4P/c9-3(10,1-2-25-26(22,23)24)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h1-2H2,(H2,22,23,24) CH$LINK: CAS 57678-01-0 CH$LINK: INCHIKEY FZTRDYSPWWJCOF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013906.txt b/BAFG/MSBNK-BAFG-CSL23111013906.txt index c21f208b2fe..b8dfcccefff 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013906.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013906.txt @@ -14,6 +14,7 @@ CH$SMILES: C(COP(=O)(O)O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F CH$IUPAC: InChI=1S/C8H6F13O4P/c9-3(10,1-2-25-26(22,23)24)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h1-2H2,(H2,22,23,24) CH$LINK: CAS 57678-01-0 CH$LINK: INCHIKEY FZTRDYSPWWJCOF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013907.txt b/BAFG/MSBNK-BAFG-CSL23111013907.txt index 71e4f811279..4f83cecfa05 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013907.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013907.txt @@ -15,6 +15,7 @@ CH$SMILES: C(CC(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(=O)O CH$IUPAC: InChI=1S/C10H5F15O2/c11-4(12,2-1-3(26)27)5(13,14)6(15,16)7(17,18)8(19,20)9(21,22)10(23,24)25/h1-2H2,(H,26,27) CH$LINK: CAS 812-70-4 CH$LINK: INCHIKEY HLBRGVKRZQSQHB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000262; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty acids and conjugates AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013908.txt b/BAFG/MSBNK-BAFG-CSL23111013908.txt index 38c7b319999..1dece40e22c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013908.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013908.txt @@ -15,6 +15,7 @@ CH$SMILES: C(CC(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(=O)O CH$IUPAC: InChI=1S/C10H5F15O2/c11-4(12,2-1-3(26)27)5(13,14)6(15,16)7(17,18)8(19,20)9(21,22)10(23,24)25/h1-2H2,(H,26,27) CH$LINK: CAS 812-70-4 CH$LINK: INCHIKEY HLBRGVKRZQSQHB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000262; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty acids and conjugates AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013909.txt b/BAFG/MSBNK-BAFG-CSL23111013909.txt index e1a4620ff2c..77d1dc9e433 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013909.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013909.txt @@ -15,6 +15,7 @@ CH$SMILES: C(CC(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(=O)O CH$IUPAC: InChI=1S/C10H5F15O2/c11-4(12,2-1-3(26)27)5(13,14)6(15,16)7(17,18)8(19,20)9(21,22)10(23,24)25/h1-2H2,(H,26,27) CH$LINK: CAS 812-70-4 CH$LINK: INCHIKEY HLBRGVKRZQSQHB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000262; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty acids and conjugates AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013910.txt b/BAFG/MSBNK-BAFG-CSL23111013910.txt index d9c0ca7bb18..43ae6607602 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013910.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013910.txt @@ -15,6 +15,7 @@ CH$SMILES: C(CC(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(=O)O CH$IUPAC: InChI=1S/C10H5F15O2/c11-4(12,2-1-3(26)27)5(13,14)6(15,16)7(17,18)8(19,20)9(21,22)10(23,24)25/h1-2H2,(H,26,27) CH$LINK: CAS 812-70-4 CH$LINK: INCHIKEY HLBRGVKRZQSQHB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000262; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty acids and conjugates AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013911.txt b/BAFG/MSBNK-BAFG-CSL23111013911.txt index 31c9289b3dd..9f638eff5aa 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013911.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013911.txt @@ -15,6 +15,7 @@ CH$SMILES: C(CC(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(=O)O CH$IUPAC: InChI=1S/C10H5F15O2/c11-4(12,2-1-3(26)27)5(13,14)6(15,16)7(17,18)8(19,20)9(21,22)10(23,24)25/h1-2H2,(H,26,27) CH$LINK: CAS 812-70-4 CH$LINK: INCHIKEY HLBRGVKRZQSQHB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000262; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty acids and conjugates AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013912.txt b/BAFG/MSBNK-BAFG-CSL23111013912.txt index 292d4ce286b..d3071ef8022 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013912.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013912.txt @@ -15,6 +15,7 @@ CH$SMILES: C(CC(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(=O)O CH$IUPAC: InChI=1S/C10H5F15O2/c11-4(12,2-1-3(26)27)5(13,14)6(15,16)7(17,18)8(19,20)9(21,22)10(23,24)25/h1-2H2,(H,26,27) CH$LINK: CAS 812-70-4 CH$LINK: INCHIKEY HLBRGVKRZQSQHB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000262; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty acids and conjugates AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013913.txt b/BAFG/MSBNK-BAFG-CSL23111013913.txt index 42eb8362985..071518f90d5 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013913.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013913.txt @@ -15,6 +15,7 @@ CH$SMILES: C(CC(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(=O)O CH$IUPAC: InChI=1S/C10H5F15O2/c11-4(12,2-1-3(26)27)5(13,14)6(15,16)7(17,18)8(19,20)9(21,22)10(23,24)25/h1-2H2,(H,26,27) CH$LINK: CAS 812-70-4 CH$LINK: INCHIKEY HLBRGVKRZQSQHB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000262; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty acids and conjugates AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013914.txt b/BAFG/MSBNK-BAFG-CSL23111013914.txt index a448994e030..fb5412d382c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013914.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013914.txt @@ -15,6 +15,7 @@ CH$SMILES: C(CC(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(=O)O CH$IUPAC: InChI=1S/C10H5F15O2/c11-4(12,2-1-3(26)27)5(13,14)6(15,16)7(17,18)8(19,20)9(21,22)10(23,24)25/h1-2H2,(H,26,27) CH$LINK: CAS 812-70-4 CH$LINK: INCHIKEY HLBRGVKRZQSQHB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000262; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty acids and conjugates AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013915.txt b/BAFG/MSBNK-BAFG-CSL23111013915.txt index a55dd280230..39400a589b3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013915.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013915.txt @@ -15,6 +15,7 @@ CH$SMILES: C(CC(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(=O)O CH$IUPAC: InChI=1S/C10H5F15O2/c11-4(12,2-1-3(26)27)5(13,14)6(15,16)7(17,18)8(19,20)9(21,22)10(23,24)25/h1-2H2,(H,26,27) CH$LINK: CAS 812-70-4 CH$LINK: INCHIKEY HLBRGVKRZQSQHB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000262; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty acids and conjugates AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013916.txt b/BAFG/MSBNK-BAFG-CSL23111013916.txt index 8a8f250017e..def5ff958f7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013916.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013916.txt @@ -15,6 +15,7 @@ CH$SMILES: C(CC(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(=O)O CH$IUPAC: InChI=1S/C10H5F15O2/c11-4(12,2-1-3(26)27)5(13,14)6(15,16)7(17,18)8(19,20)9(21,22)10(23,24)25/h1-2H2,(H,26,27) CH$LINK: CAS 812-70-4 CH$LINK: INCHIKEY HLBRGVKRZQSQHB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000262; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty acids and conjugates AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013917.txt b/BAFG/MSBNK-BAFG-CSL23111013917.txt index 85a4d6a69c3..c383079d062 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013917.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013917.txt @@ -15,6 +15,7 @@ CH$SMILES: C(CC(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(=O)O CH$IUPAC: InChI=1S/C10H5F15O2/c11-4(12,2-1-3(26)27)5(13,14)6(15,16)7(17,18)8(19,20)9(21,22)10(23,24)25/h1-2H2,(H,26,27) CH$LINK: CAS 812-70-4 CH$LINK: INCHIKEY HLBRGVKRZQSQHB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000262; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty acids and conjugates AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013918.txt b/BAFG/MSBNK-BAFG-CSL23111013918.txt index 776860d69e6..e37ac39598f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013918.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013918.txt @@ -15,6 +15,7 @@ CH$SMILES: C(CC(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(=O)O CH$IUPAC: InChI=1S/C10H5F15O2/c11-4(12,2-1-3(26)27)5(13,14)6(15,16)7(17,18)8(19,20)9(21,22)10(23,24)25/h1-2H2,(H,26,27) CH$LINK: CAS 812-70-4 CH$LINK: INCHIKEY HLBRGVKRZQSQHB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000262; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty acids and conjugates AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013919.txt b/BAFG/MSBNK-BAFG-CSL23111013919.txt index 591ef4864f1..3a782fefb61 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013919.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013919.txt @@ -15,6 +15,7 @@ CH$SMILES: C(CS(=O)(=O)O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F CH$IUPAC: InChI=1S/C10H5F17O3S/c11-3(12,1-2-31(28,29)30)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)9(23,24)10(25,26)27/h1-2H2,(H,28,29,30) CH$LINK: CAS 39108-34-4 CH$LINK: INCHIKEY ALVYVCQIFHTIRD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000270; Organic compounds; Organic acids and derivatives; Organic sulfonic acids and derivatives; Organosulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013920.txt b/BAFG/MSBNK-BAFG-CSL23111013920.txt index 711d0ab593d..878b19dae8d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013920.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013920.txt @@ -15,6 +15,7 @@ CH$SMILES: C(CS(=O)(=O)O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F CH$IUPAC: InChI=1S/C10H5F17O3S/c11-3(12,1-2-31(28,29)30)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)9(23,24)10(25,26)27/h1-2H2,(H,28,29,30) CH$LINK: CAS 39108-34-4 CH$LINK: INCHIKEY ALVYVCQIFHTIRD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000270; Organic compounds; Organic acids and derivatives; Organic sulfonic acids and derivatives; Organosulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013921.txt b/BAFG/MSBNK-BAFG-CSL23111013921.txt index ddc9e2ba0e3..78dd061309c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013921.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013921.txt @@ -15,6 +15,7 @@ CH$SMILES: C(CS(=O)(=O)O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F CH$IUPAC: InChI=1S/C10H5F17O3S/c11-3(12,1-2-31(28,29)30)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)9(23,24)10(25,26)27/h1-2H2,(H,28,29,30) CH$LINK: CAS 39108-34-4 CH$LINK: INCHIKEY ALVYVCQIFHTIRD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000270; Organic compounds; Organic acids and derivatives; Organic sulfonic acids and derivatives; Organosulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013922.txt b/BAFG/MSBNK-BAFG-CSL23111013922.txt index 37a9dc2ff24..5fa1205aab5 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013922.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013922.txt @@ -15,6 +15,7 @@ CH$SMILES: C(CS(=O)(=O)O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F CH$IUPAC: InChI=1S/C10H5F17O3S/c11-3(12,1-2-31(28,29)30)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)9(23,24)10(25,26)27/h1-2H2,(H,28,29,30) CH$LINK: CAS 39108-34-4 CH$LINK: INCHIKEY ALVYVCQIFHTIRD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000270; Organic compounds; Organic acids and derivatives; Organic sulfonic acids and derivatives; Organosulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013923.txt b/BAFG/MSBNK-BAFG-CSL23111013923.txt index 4382c88070d..268fc6977ce 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013923.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013923.txt @@ -15,6 +15,7 @@ CH$SMILES: C(CS(=O)(=O)O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F CH$IUPAC: InChI=1S/C10H5F17O3S/c11-3(12,1-2-31(28,29)30)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)9(23,24)10(25,26)27/h1-2H2,(H,28,29,30) CH$LINK: CAS 39108-34-4 CH$LINK: INCHIKEY ALVYVCQIFHTIRD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000270; Organic compounds; Organic acids and derivatives; Organic sulfonic acids and derivatives; Organosulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013924.txt b/BAFG/MSBNK-BAFG-CSL23111013924.txt index e8c46692099..69bd4915cf2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013924.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013924.txt @@ -15,6 +15,7 @@ CH$SMILES: C(CS(=O)(=O)O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F CH$IUPAC: InChI=1S/C10H5F17O3S/c11-3(12,1-2-31(28,29)30)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)9(23,24)10(25,26)27/h1-2H2,(H,28,29,30) CH$LINK: CAS 39108-34-4 CH$LINK: INCHIKEY ALVYVCQIFHTIRD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000270; Organic compounds; Organic acids and derivatives; Organic sulfonic acids and derivatives; Organosulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013925.txt b/BAFG/MSBNK-BAFG-CSL23111013925.txt index a462208bbe4..2cd080edfec 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013925.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013925.txt @@ -15,6 +15,7 @@ CH$SMILES: C(CS(=O)(=O)O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F CH$IUPAC: InChI=1S/C10H5F17O3S/c11-3(12,1-2-31(28,29)30)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)9(23,24)10(25,26)27/h1-2H2,(H,28,29,30) CH$LINK: CAS 39108-34-4 CH$LINK: INCHIKEY ALVYVCQIFHTIRD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000270; Organic compounds; Organic acids and derivatives; Organic sulfonic acids and derivatives; Organosulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013926.txt b/BAFG/MSBNK-BAFG-CSL23111013926.txt index 9855076db20..51a2d953cfc 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013926.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013926.txt @@ -15,6 +15,7 @@ CH$SMILES: C(CS(=O)(=O)O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F CH$IUPAC: InChI=1S/C10H5F17O3S/c11-3(12,1-2-31(28,29)30)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)9(23,24)10(25,26)27/h1-2H2,(H,28,29,30) CH$LINK: CAS 39108-34-4 CH$LINK: INCHIKEY ALVYVCQIFHTIRD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000270; Organic compounds; Organic acids and derivatives; Organic sulfonic acids and derivatives; Organosulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013927.txt b/BAFG/MSBNK-BAFG-CSL23111013927.txt index 1123a9cd75e..dc2d4c1e074 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013927.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013927.txt @@ -15,6 +15,7 @@ CH$SMILES: C(CS(=O)(=O)O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F CH$IUPAC: InChI=1S/C10H5F17O3S/c11-3(12,1-2-31(28,29)30)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)9(23,24)10(25,26)27/h1-2H2,(H,28,29,30) CH$LINK: CAS 39108-34-4 CH$LINK: INCHIKEY ALVYVCQIFHTIRD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000270; Organic compounds; Organic acids and derivatives; Organic sulfonic acids and derivatives; Organosulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013928.txt b/BAFG/MSBNK-BAFG-CSL23111013928.txt index f3ac6d23963..c579abb79d7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013928.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013928.txt @@ -15,6 +15,7 @@ CH$SMILES: C(CS(=O)(=O)O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F CH$IUPAC: InChI=1S/C10H5F17O3S/c11-3(12,1-2-31(28,29)30)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)9(23,24)10(25,26)27/h1-2H2,(H,28,29,30) CH$LINK: CAS 39108-34-4 CH$LINK: INCHIKEY ALVYVCQIFHTIRD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000270; Organic compounds; Organic acids and derivatives; Organic sulfonic acids and derivatives; Organosulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013929.txt b/BAFG/MSBNK-BAFG-CSL23111013929.txt index 0dcc76d4a84..c91b7a812c0 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013929.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013929.txt @@ -15,6 +15,7 @@ CH$SMILES: C(CS(=O)(=O)O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F CH$IUPAC: InChI=1S/C10H5F17O3S/c11-3(12,1-2-31(28,29)30)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)9(23,24)10(25,26)27/h1-2H2,(H,28,29,30) CH$LINK: CAS 39108-34-4 CH$LINK: INCHIKEY ALVYVCQIFHTIRD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000270; Organic compounds; Organic acids and derivatives; Organic sulfonic acids and derivatives; Organosulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013930.txt b/BAFG/MSBNK-BAFG-CSL23111013930.txt index 4d1dbd44c23..cb42a7aa44d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013930.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013930.txt @@ -15,6 +15,7 @@ CH$SMILES: C(CS(=O)(=O)O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F CH$IUPAC: InChI=1S/C10H5F17O3S/c11-3(12,1-2-31(28,29)30)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)9(23,24)10(25,26)27/h1-2H2,(H,28,29,30) CH$LINK: CAS 39108-34-4 CH$LINK: INCHIKEY ALVYVCQIFHTIRD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000270; Organic compounds; Organic acids and derivatives; Organic sulfonic acids and derivatives; Organosulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013931.txt b/BAFG/MSBNK-BAFG-CSL23111013931.txt index 2266d28c361..62a05685e2f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013931.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013931.txt @@ -15,6 +15,7 @@ CH$SMILES: C(CS(=O)(=O)O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F CH$IUPAC: InChI=1S/C10H5F17O3S/c11-3(12,1-2-31(28,29)30)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)9(23,24)10(25,26)27/h1-2H2,(H,28,29,30) CH$LINK: CAS 39108-34-4 CH$LINK: INCHIKEY ALVYVCQIFHTIRD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000270; Organic compounds; Organic acids and derivatives; Organic sulfonic acids and derivatives; Organosulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013932.txt b/BAFG/MSBNK-BAFG-CSL23111013932.txt index b176d10bc9a..2a75e1836d9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013932.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013932.txt @@ -15,6 +15,7 @@ CH$SMILES: C(CS(=O)(=O)O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F CH$IUPAC: InChI=1S/C10H5F17O3S/c11-3(12,1-2-31(28,29)30)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)9(23,24)10(25,26)27/h1-2H2,(H,28,29,30) CH$LINK: CAS 39108-34-4 CH$LINK: INCHIKEY ALVYVCQIFHTIRD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000270; Organic compounds; Organic acids and derivatives; Organic sulfonic acids and derivatives; Organosulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013933.txt b/BAFG/MSBNK-BAFG-CSL23111013933.txt index e3a29b65195..0539e979b17 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013933.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013933.txt @@ -15,6 +15,7 @@ CH$SMILES: C(CS(=O)(=O)O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F CH$IUPAC: InChI=1S/C10H5F17O3S/c11-3(12,1-2-31(28,29)30)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)9(23,24)10(25,26)27/h1-2H2,(H,28,29,30) CH$LINK: CAS 39108-34-4 CH$LINK: INCHIKEY ALVYVCQIFHTIRD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000270; Organic compounds; Organic acids and derivatives; Organic sulfonic acids and derivatives; Organosulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013934.txt b/BAFG/MSBNK-BAFG-CSL23111013934.txt index f794c18911e..2fdd31a835e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013934.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013934.txt @@ -15,6 +15,7 @@ CH$SMILES: C(CS(=O)(=O)O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F CH$IUPAC: InChI=1S/C10H5F17O3S/c11-3(12,1-2-31(28,29)30)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)9(23,24)10(25,26)27/h1-2H2,(H,28,29,30) CH$LINK: CAS 39108-34-4 CH$LINK: INCHIKEY ALVYVCQIFHTIRD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000270; Organic compounds; Organic acids and derivatives; Organic sulfonic acids and derivatives; Organosulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013935.txt b/BAFG/MSBNK-BAFG-CSL23111013935.txt index 9982b22e56c..d9f0f1e4a47 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013935.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013935.txt @@ -14,6 +14,7 @@ CH$SMILES: C(COP(=O)(O)O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F CH$IUPAC: InChI=1S/C10H6F17O4P/c11-3(12,1-2-31-32(28,29)30)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)9(23,24)10(25,26)27/h1-2H2,(H2,28,29,30) CH$LINK: CAS 57678-03-2 CH$LINK: INCHIKEY MIABSAQIFYEDJP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013936.txt b/BAFG/MSBNK-BAFG-CSL23111013936.txt index 663c2264396..9fa6cbeea91 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013936.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013936.txt @@ -14,6 +14,7 @@ CH$SMILES: C(COP(=O)(O)O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F CH$IUPAC: InChI=1S/C10H6F17O4P/c11-3(12,1-2-31-32(28,29)30)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)9(23,24)10(25,26)27/h1-2H2,(H2,28,29,30) CH$LINK: CAS 57678-03-2 CH$LINK: INCHIKEY MIABSAQIFYEDJP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013937.txt b/BAFG/MSBNK-BAFG-CSL23111013937.txt index 993d05d343a..a7b9b505618 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013937.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013937.txt @@ -14,6 +14,7 @@ CH$SMILES: C(COP(=O)(O)O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F CH$IUPAC: InChI=1S/C10H6F17O4P/c11-3(12,1-2-31-32(28,29)30)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)9(23,24)10(25,26)27/h1-2H2,(H2,28,29,30) CH$LINK: CAS 57678-03-2 CH$LINK: INCHIKEY MIABSAQIFYEDJP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013938.txt b/BAFG/MSBNK-BAFG-CSL23111013938.txt index 62158b9f8fc..a2b34f5e238 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013938.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013938.txt @@ -14,6 +14,7 @@ CH$SMILES: C(COP(=O)(O)O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F CH$IUPAC: InChI=1S/C10H6F17O4P/c11-3(12,1-2-31-32(28,29)30)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)9(23,24)10(25,26)27/h1-2H2,(H2,28,29,30) CH$LINK: CAS 57678-03-2 CH$LINK: INCHIKEY MIABSAQIFYEDJP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013939.txt b/BAFG/MSBNK-BAFG-CSL23111013939.txt index a77dc91a763..a161ce67c37 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013939.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013939.txt @@ -14,6 +14,7 @@ CH$SMILES: C(COP(=O)(O)O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F CH$IUPAC: InChI=1S/C10H6F17O4P/c11-3(12,1-2-31-32(28,29)30)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)9(23,24)10(25,26)27/h1-2H2,(H2,28,29,30) CH$LINK: CAS 57678-03-2 CH$LINK: INCHIKEY MIABSAQIFYEDJP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013940.txt b/BAFG/MSBNK-BAFG-CSL23111013940.txt index 5e59da7d8a3..d9ffcd276ef 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013940.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013940.txt @@ -14,6 +14,7 @@ CH$SMILES: C(COP(=O)(O)O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F CH$IUPAC: InChI=1S/C10H6F17O4P/c11-3(12,1-2-31-32(28,29)30)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)9(23,24)10(25,26)27/h1-2H2,(H2,28,29,30) CH$LINK: CAS 57678-03-2 CH$LINK: INCHIKEY MIABSAQIFYEDJP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013941.txt b/BAFG/MSBNK-BAFG-CSL23111013941.txt index 9e68b62abe5..e7a9e90a278 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013941.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013941.txt @@ -14,6 +14,7 @@ CH$SMILES: C(COP(=O)(O)O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F CH$IUPAC: InChI=1S/C10H6F17O4P/c11-3(12,1-2-31-32(28,29)30)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)9(23,24)10(25,26)27/h1-2H2,(H2,28,29,30) CH$LINK: CAS 57678-03-2 CH$LINK: INCHIKEY MIABSAQIFYEDJP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013942.txt b/BAFG/MSBNK-BAFG-CSL23111013942.txt index 12f092d3d9f..1f2d619634b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013942.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013942.txt @@ -14,6 +14,7 @@ CH$SMILES: C(COP(=O)(O)O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F CH$IUPAC: InChI=1S/C10H6F17O4P/c11-3(12,1-2-31-32(28,29)30)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)9(23,24)10(25,26)27/h1-2H2,(H2,28,29,30) CH$LINK: CAS 57678-03-2 CH$LINK: INCHIKEY MIABSAQIFYEDJP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013943.txt b/BAFG/MSBNK-BAFG-CSL23111013943.txt index 2bb439f835f..d47ae851fec 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013943.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013943.txt @@ -14,6 +14,7 @@ CH$SMILES: C(COP(=O)(O)O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F CH$IUPAC: InChI=1S/C10H6F17O4P/c11-3(12,1-2-31-32(28,29)30)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)9(23,24)10(25,26)27/h1-2H2,(H2,28,29,30) CH$LINK: CAS 57678-03-2 CH$LINK: INCHIKEY MIABSAQIFYEDJP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013944.txt b/BAFG/MSBNK-BAFG-CSL23111013944.txt index 9b84d11819d..f539cd5451d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013944.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013944.txt @@ -14,6 +14,7 @@ CH$SMILES: C(COP(=O)(O)O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F CH$IUPAC: InChI=1S/C10H6F17O4P/c11-3(12,1-2-31-32(28,29)30)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)9(23,24)10(25,26)27/h1-2H2,(H2,28,29,30) CH$LINK: CAS 57678-03-2 CH$LINK: INCHIKEY MIABSAQIFYEDJP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013945.txt b/BAFG/MSBNK-BAFG-CSL23111013945.txt index 5492800da96..082bc7bc99e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013945.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013945.txt @@ -14,6 +14,7 @@ CH$SMILES: C(COP(=O)(O)O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F CH$IUPAC: InChI=1S/C10H6F17O4P/c11-3(12,1-2-31-32(28,29)30)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)9(23,24)10(25,26)27/h1-2H2,(H2,28,29,30) CH$LINK: CAS 57678-03-2 CH$LINK: INCHIKEY MIABSAQIFYEDJP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013946.txt b/BAFG/MSBNK-BAFG-CSL23111013946.txt index 478be31e04a..0f89d38213d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013946.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013946.txt @@ -14,6 +14,7 @@ CH$SMILES: C(COP(=O)(O)O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F CH$IUPAC: InChI=1S/C10H6F17O4P/c11-3(12,1-2-31-32(28,29)30)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)9(23,24)10(25,26)27/h1-2H2,(H2,28,29,30) CH$LINK: CAS 57678-03-2 CH$LINK: INCHIKEY MIABSAQIFYEDJP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013947.txt b/BAFG/MSBNK-BAFG-CSL23111013947.txt index d5d474d8f81..40787696494 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013947.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013947.txt @@ -14,6 +14,7 @@ CH$SMILES: C(COP(=O)(O)O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F CH$IUPAC: InChI=1S/C10H6F17O4P/c11-3(12,1-2-31-32(28,29)30)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)9(23,24)10(25,26)27/h1-2H2,(H2,28,29,30) CH$LINK: CAS 57678-03-2 CH$LINK: INCHIKEY MIABSAQIFYEDJP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013948.txt b/BAFG/MSBNK-BAFG-CSL23111013948.txt index fbcfed9ffd7..a2e317a71c4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013948.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013948.txt @@ -14,6 +14,7 @@ CH$SMILES: C(COP(=O)(O)O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F CH$IUPAC: InChI=1S/C10H6F17O4P/c11-3(12,1-2-31-32(28,29)30)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)9(23,24)10(25,26)27/h1-2H2,(H2,28,29,30) CH$LINK: CAS 57678-03-2 CH$LINK: INCHIKEY MIABSAQIFYEDJP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013949.txt b/BAFG/MSBNK-BAFG-CSL23111013949.txt index 7278cdc8cc8..6a82bde0927 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013949.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013949.txt @@ -14,6 +14,7 @@ CH$SMILES: C(COP(=O)(O)O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F CH$IUPAC: InChI=1S/C10H6F17O4P/c11-3(12,1-2-31-32(28,29)30)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)9(23,24)10(25,26)27/h1-2H2,(H2,28,29,30) CH$LINK: CAS 57678-03-2 CH$LINK: INCHIKEY MIABSAQIFYEDJP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013950.txt b/BAFG/MSBNK-BAFG-CSL23111013950.txt index 46c98cce232..9a368cf675a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013950.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013950.txt @@ -14,6 +14,7 @@ CH$SMILES: C(COP(=O)(O)O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F CH$IUPAC: InChI=1S/C10H6F17O4P/c11-3(12,1-2-31-32(28,29)30)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)9(23,24)10(25,26)27/h1-2H2,(H2,28,29,30) CH$LINK: CAS 57678-03-2 CH$LINK: INCHIKEY MIABSAQIFYEDJP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013951.txt b/BAFG/MSBNK-BAFG-CSL23111013951.txt index 9ffc3942055..f86b101303d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013951.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013951.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F CH$IUPAC: InChI=1S/C10H6F17NO2S/c1-2-28-31(29,30)10(26,27)8(21,22)6(17,18)4(13,14)3(11,12)5(15,16)7(19,20)9(23,24)25/h28H,2H2,1H3 CH$LINK: CAS 4151-50-2 CH$LINK: INCHIKEY CCEKAJIANROZEO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001027; Organic compounds; Organohalogen compounds; Alkyl halides; Alkyl fluorides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013952.txt b/BAFG/MSBNK-BAFG-CSL23111013952.txt index e1fbae46b98..d1cc441911c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013952.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013952.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F CH$IUPAC: InChI=1S/C10H6F17NO2S/c1-2-28-31(29,30)10(26,27)8(21,22)6(17,18)4(13,14)3(11,12)5(15,16)7(19,20)9(23,24)25/h28H,2H2,1H3 CH$LINK: CAS 4151-50-2 CH$LINK: INCHIKEY CCEKAJIANROZEO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001027; Organic compounds; Organohalogen compounds; Alkyl halides; Alkyl fluorides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013953.txt b/BAFG/MSBNK-BAFG-CSL23111013953.txt index 657c96492ba..e6d416ec969 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013953.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013953.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F CH$IUPAC: InChI=1S/C10H6F17NO2S/c1-2-28-31(29,30)10(26,27)8(21,22)6(17,18)4(13,14)3(11,12)5(15,16)7(19,20)9(23,24)25/h28H,2H2,1H3 CH$LINK: CAS 4151-50-2 CH$LINK: INCHIKEY CCEKAJIANROZEO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001027; Organic compounds; Organohalogen compounds; Alkyl halides; Alkyl fluorides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013954.txt b/BAFG/MSBNK-BAFG-CSL23111013954.txt index c78c07cf43c..c8f22e8570c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013954.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013954.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F CH$IUPAC: InChI=1S/C10H6F17NO2S/c1-2-28-31(29,30)10(26,27)8(21,22)6(17,18)4(13,14)3(11,12)5(15,16)7(19,20)9(23,24)25/h28H,2H2,1H3 CH$LINK: CAS 4151-50-2 CH$LINK: INCHIKEY CCEKAJIANROZEO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001027; Organic compounds; Organohalogen compounds; Alkyl halides; Alkyl fluorides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013955.txt b/BAFG/MSBNK-BAFG-CSL23111013955.txt index 92f6eed85a7..3cfd16ae961 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013955.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013955.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F CH$IUPAC: InChI=1S/C10H6F17NO2S/c1-2-28-31(29,30)10(26,27)8(21,22)6(17,18)4(13,14)3(11,12)5(15,16)7(19,20)9(23,24)25/h28H,2H2,1H3 CH$LINK: CAS 4151-50-2 CH$LINK: INCHIKEY CCEKAJIANROZEO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001027; Organic compounds; Organohalogen compounds; Alkyl halides; Alkyl fluorides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013956.txt b/BAFG/MSBNK-BAFG-CSL23111013956.txt index 3c4a2889b8b..5363f4a3e1b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013956.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013956.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F CH$IUPAC: InChI=1S/C10H6F17NO2S/c1-2-28-31(29,30)10(26,27)8(21,22)6(17,18)4(13,14)3(11,12)5(15,16)7(19,20)9(23,24)25/h28H,2H2,1H3 CH$LINK: CAS 4151-50-2 CH$LINK: INCHIKEY CCEKAJIANROZEO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001027; Organic compounds; Organohalogen compounds; Alkyl halides; Alkyl fluorides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013957.txt b/BAFG/MSBNK-BAFG-CSL23111013957.txt index db27e04add4..e711190502a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013957.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013957.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F CH$IUPAC: InChI=1S/C10H6F17NO2S/c1-2-28-31(29,30)10(26,27)8(21,22)6(17,18)4(13,14)3(11,12)5(15,16)7(19,20)9(23,24)25/h28H,2H2,1H3 CH$LINK: CAS 4151-50-2 CH$LINK: INCHIKEY CCEKAJIANROZEO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001027; Organic compounds; Organohalogen compounds; Alkyl halides; Alkyl fluorides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013958.txt b/BAFG/MSBNK-BAFG-CSL23111013958.txt index 92afa76ab8f..9c27029edd8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013958.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013958.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F CH$IUPAC: InChI=1S/C10H6F17NO2S/c1-2-28-31(29,30)10(26,27)8(21,22)6(17,18)4(13,14)3(11,12)5(15,16)7(19,20)9(23,24)25/h28H,2H2,1H3 CH$LINK: CAS 4151-50-2 CH$LINK: INCHIKEY CCEKAJIANROZEO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001027; Organic compounds; Organohalogen compounds; Alkyl halides; Alkyl fluorides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013959.txt b/BAFG/MSBNK-BAFG-CSL23111013959.txt index 261e818faa1..71c2d7466a4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013959.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013959.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F CH$IUPAC: InChI=1S/C10H6F17NO2S/c1-2-28-31(29,30)10(26,27)8(21,22)6(17,18)4(13,14)3(11,12)5(15,16)7(19,20)9(23,24)25/h28H,2H2,1H3 CH$LINK: CAS 4151-50-2 CH$LINK: INCHIKEY CCEKAJIANROZEO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001027; Organic compounds; Organohalogen compounds; Alkyl halides; Alkyl fluorides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013960.txt b/BAFG/MSBNK-BAFG-CSL23111013960.txt index 9fdb986e7da..b0c2abb8988 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013960.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013960.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F CH$IUPAC: InChI=1S/C10H6F17NO2S/c1-2-28-31(29,30)10(26,27)8(21,22)6(17,18)4(13,14)3(11,12)5(15,16)7(19,20)9(23,24)25/h28H,2H2,1H3 CH$LINK: CAS 4151-50-2 CH$LINK: INCHIKEY CCEKAJIANROZEO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001027; Organic compounds; Organohalogen compounds; Alkyl halides; Alkyl fluorides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013961.txt b/BAFG/MSBNK-BAFG-CSL23111013961.txt index 1f80a7e0ec3..4be8b2316ac 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013961.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013961.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F CH$IUPAC: InChI=1S/C10H6F17NO2S/c1-2-28-31(29,30)10(26,27)8(21,22)6(17,18)4(13,14)3(11,12)5(15,16)7(19,20)9(23,24)25/h28H,2H2,1H3 CH$LINK: CAS 4151-50-2 CH$LINK: INCHIKEY CCEKAJIANROZEO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001027; Organic compounds; Organohalogen compounds; Alkyl halides; Alkyl fluorides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013962.txt b/BAFG/MSBNK-BAFG-CSL23111013962.txt index 1e4905ee6e3..aec942f4408 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013962.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013962.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F CH$IUPAC: InChI=1S/C10H6F17NO2S/c1-2-28-31(29,30)10(26,27)8(21,22)6(17,18)4(13,14)3(11,12)5(15,16)7(19,20)9(23,24)25/h28H,2H2,1H3 CH$LINK: CAS 4151-50-2 CH$LINK: INCHIKEY CCEKAJIANROZEO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001027; Organic compounds; Organohalogen compounds; Alkyl halides; Alkyl fluorides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013963.txt b/BAFG/MSBNK-BAFG-CSL23111013963.txt index 7d3dde23544..80756ca848e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013963.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013963.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F CH$IUPAC: InChI=1S/C10H6F17NO2S/c1-2-28-31(29,30)10(26,27)8(21,22)6(17,18)4(13,14)3(11,12)5(15,16)7(19,20)9(23,24)25/h28H,2H2,1H3 CH$LINK: CAS 4151-50-2 CH$LINK: INCHIKEY CCEKAJIANROZEO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001027; Organic compounds; Organohalogen compounds; Alkyl halides; Alkyl fluorides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013964.txt b/BAFG/MSBNK-BAFG-CSL23111013964.txt index 676de1b6dfd..523c673fdab 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013964.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013964.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F CH$IUPAC: InChI=1S/C10H6F17NO2S/c1-2-28-31(29,30)10(26,27)8(21,22)6(17,18)4(13,14)3(11,12)5(15,16)7(19,20)9(23,24)25/h28H,2H2,1H3 CH$LINK: CAS 4151-50-2 CH$LINK: INCHIKEY CCEKAJIANROZEO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001027; Organic compounds; Organohalogen compounds; Alkyl halides; Alkyl fluorides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013965.txt b/BAFG/MSBNK-BAFG-CSL23111013965.txt index cfbf959fba8..b0768ec21de 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013965.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013965.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F CH$IUPAC: InChI=1S/C10H6F17NO2S/c1-2-28-31(29,30)10(26,27)8(21,22)6(17,18)4(13,14)3(11,12)5(15,16)7(19,20)9(23,24)25/h28H,2H2,1H3 CH$LINK: CAS 4151-50-2 CH$LINK: INCHIKEY CCEKAJIANROZEO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001027; Organic compounds; Organohalogen compounds; Alkyl halides; Alkyl fluorides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013966.txt b/BAFG/MSBNK-BAFG-CSL23111013966.txt index 5d0000a2b02..efc0c44b8dd 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013966.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013966.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F CH$IUPAC: InChI=1S/C10H6F17NO2S/c1-2-28-31(29,30)10(26,27)8(21,22)6(17,18)4(13,14)3(11,12)5(15,16)7(19,20)9(23,24)25/h28H,2H2,1H3 CH$LINK: CAS 4151-50-2 CH$LINK: INCHIKEY CCEKAJIANROZEO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001027; Organic compounds; Organohalogen compounds; Alkyl halides; Alkyl fluorides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013967.txt b/BAFG/MSBNK-BAFG-CSL23111013967.txt index b50a0aa2c51..debf98e2b61 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013967.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013967.txt @@ -15,6 +15,7 @@ CH$SMILES: C(CC(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)C(=O)O CH$IUPAC: InChI=1S/C8H5F11O2/c9-4(10,2-1-3(20)21)5(11,12)6(13,14)7(15,16)8(17,18)19/h1-2H2,(H,20,21) CH$LINK: CAS 914637-49-3 CH$LINK: INCHIKEY ABFCFCPCGMHSRX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000262; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty acids and conjugates AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013968.txt b/BAFG/MSBNK-BAFG-CSL23111013968.txt index 3da8ec4fe30..2ddd1b0cf95 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013968.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013968.txt @@ -15,6 +15,7 @@ CH$SMILES: C(CC(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)C(=O)O CH$IUPAC: InChI=1S/C8H5F11O2/c9-4(10,2-1-3(20)21)5(11,12)6(13,14)7(15,16)8(17,18)19/h1-2H2,(H,20,21) CH$LINK: CAS 914637-49-3 CH$LINK: INCHIKEY ABFCFCPCGMHSRX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000262; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty acids and conjugates AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013969.txt b/BAFG/MSBNK-BAFG-CSL23111013969.txt index 3f0cb6eb10a..4df10128434 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013969.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013969.txt @@ -15,6 +15,7 @@ CH$SMILES: C(CC(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)C(=O)O CH$IUPAC: InChI=1S/C8H5F11O2/c9-4(10,2-1-3(20)21)5(11,12)6(13,14)7(15,16)8(17,18)19/h1-2H2,(H,20,21) CH$LINK: CAS 914637-49-3 CH$LINK: INCHIKEY ABFCFCPCGMHSRX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000262; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty acids and conjugates AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013970.txt b/BAFG/MSBNK-BAFG-CSL23111013970.txt index 167bff8a382..cb4c9aa080f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013970.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013970.txt @@ -15,6 +15,7 @@ CH$SMILES: C(CC(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)C(=O)O CH$IUPAC: InChI=1S/C8H5F11O2/c9-4(10,2-1-3(20)21)5(11,12)6(13,14)7(15,16)8(17,18)19/h1-2H2,(H,20,21) CH$LINK: CAS 914637-49-3 CH$LINK: INCHIKEY ABFCFCPCGMHSRX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000262; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty acids and conjugates AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013971.txt b/BAFG/MSBNK-BAFG-CSL23111013971.txt index d7e09423dd2..8bb3315bdd4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013971.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013971.txt @@ -15,6 +15,7 @@ CH$SMILES: C(CC(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)C(=O)O CH$IUPAC: InChI=1S/C8H5F11O2/c9-4(10,2-1-3(20)21)5(11,12)6(13,14)7(15,16)8(17,18)19/h1-2H2,(H,20,21) CH$LINK: CAS 914637-49-3 CH$LINK: INCHIKEY ABFCFCPCGMHSRX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000262; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty acids and conjugates AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013972.txt b/BAFG/MSBNK-BAFG-CSL23111013972.txt index 3f7662f38fa..40c0208fb26 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013972.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013972.txt @@ -15,6 +15,7 @@ CH$SMILES: C(CC(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)C(=O)O CH$IUPAC: InChI=1S/C8H5F11O2/c9-4(10,2-1-3(20)21)5(11,12)6(13,14)7(15,16)8(17,18)19/h1-2H2,(H,20,21) CH$LINK: CAS 914637-49-3 CH$LINK: INCHIKEY ABFCFCPCGMHSRX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000262; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty acids and conjugates AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013973.txt b/BAFG/MSBNK-BAFG-CSL23111013973.txt index 016fd0f7a8b..3f81a616511 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013973.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013973.txt @@ -15,6 +15,7 @@ CH$SMILES: C(CC(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)C(=O)O CH$IUPAC: InChI=1S/C8H5F11O2/c9-4(10,2-1-3(20)21)5(11,12)6(13,14)7(15,16)8(17,18)19/h1-2H2,(H,20,21) CH$LINK: CAS 914637-49-3 CH$LINK: INCHIKEY ABFCFCPCGMHSRX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000262; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty acids and conjugates AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013974.txt b/BAFG/MSBNK-BAFG-CSL23111013974.txt index 76bd4b3bba1..61521904d50 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013974.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013974.txt @@ -15,6 +15,7 @@ CH$SMILES: C(CC(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)C(=O)O CH$IUPAC: InChI=1S/C8H5F11O2/c9-4(10,2-1-3(20)21)5(11,12)6(13,14)7(15,16)8(17,18)19/h1-2H2,(H,20,21) CH$LINK: CAS 914637-49-3 CH$LINK: INCHIKEY ABFCFCPCGMHSRX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000262; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty acids and conjugates AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013975.txt b/BAFG/MSBNK-BAFG-CSL23111013975.txt index b186846e4e0..c5ebf474b42 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013975.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013975.txt @@ -15,6 +15,7 @@ CH$SMILES: C(CC(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)C(=O)O CH$IUPAC: InChI=1S/C8H5F11O2/c9-4(10,2-1-3(20)21)5(11,12)6(13,14)7(15,16)8(17,18)19/h1-2H2,(H,20,21) CH$LINK: CAS 914637-49-3 CH$LINK: INCHIKEY ABFCFCPCGMHSRX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000262; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty acids and conjugates AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013976.txt b/BAFG/MSBNK-BAFG-CSL23111013976.txt index 9d9d9cdad72..877d93b739a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013976.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013976.txt @@ -15,6 +15,7 @@ CH$SMILES: C(CC(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)C(=O)O CH$IUPAC: InChI=1S/C8H5F11O2/c9-4(10,2-1-3(20)21)5(11,12)6(13,14)7(15,16)8(17,18)19/h1-2H2,(H,20,21) CH$LINK: CAS 914637-49-3 CH$LINK: INCHIKEY ABFCFCPCGMHSRX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000262; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty acids and conjugates AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013977.txt b/BAFG/MSBNK-BAFG-CSL23111013977.txt index 7bfdae9baf5..b456e08deff 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013977.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013977.txt @@ -15,6 +15,7 @@ CH$SMILES: C(CC(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)C(=O)O CH$IUPAC: InChI=1S/C8H5F11O2/c9-4(10,2-1-3(20)21)5(11,12)6(13,14)7(15,16)8(17,18)19/h1-2H2,(H,20,21) CH$LINK: CAS 914637-49-3 CH$LINK: INCHIKEY ABFCFCPCGMHSRX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000262; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty acids and conjugates AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013978.txt b/BAFG/MSBNK-BAFG-CSL23111013978.txt index 090be27ffc1..870d6791797 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013978.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013978.txt @@ -15,6 +15,7 @@ CH$SMILES: C(CC(C(C(F)(F)F)(F)F)(F)F)C(=O)O CH$IUPAC: InChI=1S/C6H5F7O2/c7-4(8,2-1-3(14)15)5(9,10)6(11,12)13/h1-2H2,(H,14,15) CH$LINK: CAS 356-02-5 CH$LINK: INCHIKEY ISFKSWMQWIRDNC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000262; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty acids and conjugates AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013979.txt b/BAFG/MSBNK-BAFG-CSL23111013979.txt index e1cdbd8a7e0..a7f47e35312 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013979.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013979.txt @@ -15,6 +15,7 @@ CH$SMILES: C(CC(C(C(F)(F)F)(F)F)(F)F)C(=O)O CH$IUPAC: InChI=1S/C6H5F7O2/c7-4(8,2-1-3(14)15)5(9,10)6(11,12)13/h1-2H2,(H,14,15) CH$LINK: CAS 356-02-5 CH$LINK: INCHIKEY ISFKSWMQWIRDNC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000262; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty acids and conjugates AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013980.txt b/BAFG/MSBNK-BAFG-CSL23111013980.txt index 8846349f084..dfbdd1f59d3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013980.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013980.txt @@ -15,6 +15,7 @@ CH$SMILES: C(CC(C(C(F)(F)F)(F)F)(F)F)C(=O)O CH$IUPAC: InChI=1S/C6H5F7O2/c7-4(8,2-1-3(14)15)5(9,10)6(11,12)13/h1-2H2,(H,14,15) CH$LINK: CAS 356-02-5 CH$LINK: INCHIKEY ISFKSWMQWIRDNC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000262; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty acids and conjugates AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013981.txt b/BAFG/MSBNK-BAFG-CSL23111013981.txt index 97b991b1a1a..0ba137d6073 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013981.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013981.txt @@ -15,6 +15,7 @@ CH$SMILES: C(CC(C(C(F)(F)F)(F)F)(F)F)C(=O)O CH$IUPAC: InChI=1S/C6H5F7O2/c7-4(8,2-1-3(14)15)5(9,10)6(11,12)13/h1-2H2,(H,14,15) CH$LINK: CAS 356-02-5 CH$LINK: INCHIKEY ISFKSWMQWIRDNC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000262; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty acids and conjugates AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013982.txt b/BAFG/MSBNK-BAFG-CSL23111013982.txt index 62a3a1d501d..fcfb9c5144e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013982.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013982.txt @@ -15,6 +15,7 @@ CH$SMILES: C(CC(C(C(F)(F)F)(F)F)(F)F)C(=O)O CH$IUPAC: InChI=1S/C6H5F7O2/c7-4(8,2-1-3(14)15)5(9,10)6(11,12)13/h1-2H2,(H,14,15) CH$LINK: CAS 356-02-5 CH$LINK: INCHIKEY ISFKSWMQWIRDNC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000262; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty acids and conjugates AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013983.txt b/BAFG/MSBNK-BAFG-CSL23111013983.txt index a080dfa0675..9a459c77bed 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013983.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013983.txt @@ -15,6 +15,7 @@ CH$SMILES: C(CC(C(C(F)(F)F)(F)F)(F)F)C(=O)O CH$IUPAC: InChI=1S/C6H5F7O2/c7-4(8,2-1-3(14)15)5(9,10)6(11,12)13/h1-2H2,(H,14,15) CH$LINK: CAS 356-02-5 CH$LINK: INCHIKEY ISFKSWMQWIRDNC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000262; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty acids and conjugates AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013984.txt b/BAFG/MSBNK-BAFG-CSL23111013984.txt index 7ab85e9e7c0..0ed03d33330 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013984.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013984.txt @@ -15,6 +15,7 @@ CH$SMILES: C(CC(C(C(F)(F)F)(F)F)(F)F)C(=O)O CH$IUPAC: InChI=1S/C6H5F7O2/c7-4(8,2-1-3(14)15)5(9,10)6(11,12)13/h1-2H2,(H,14,15) CH$LINK: CAS 356-02-5 CH$LINK: INCHIKEY ISFKSWMQWIRDNC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000262; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty acids and conjugates AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013985.txt b/BAFG/MSBNK-BAFG-CSL23111013985.txt index 1dbe4a38ca7..97f6ce62146 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013985.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013985.txt @@ -15,6 +15,7 @@ CH$SMILES: C(CC(C(C(F)(F)F)(F)F)(F)F)C(=O)O CH$IUPAC: InChI=1S/C6H5F7O2/c7-4(8,2-1-3(14)15)5(9,10)6(11,12)13/h1-2H2,(H,14,15) CH$LINK: CAS 356-02-5 CH$LINK: INCHIKEY ISFKSWMQWIRDNC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000262; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty acids and conjugates AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013986.txt b/BAFG/MSBNK-BAFG-CSL23111013986.txt index 11759c1d324..b6f64c3d827 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013986.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013986.txt @@ -15,6 +15,7 @@ CH$SMILES: C(CC(C(C(F)(F)F)(F)F)(F)F)C(=O)O CH$IUPAC: InChI=1S/C6H5F7O2/c7-4(8,2-1-3(14)15)5(9,10)6(11,12)13/h1-2H2,(H,14,15) CH$LINK: CAS 356-02-5 CH$LINK: INCHIKEY ISFKSWMQWIRDNC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000262; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty acids and conjugates AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013987.txt b/BAFG/MSBNK-BAFG-CSL23111013987.txt index 98dafb6b963..27598bbe3e5 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013987.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013987.txt @@ -15,6 +15,7 @@ CH$SMILES: C(CC(C(C(F)(F)F)(F)F)(F)F)C(=O)O CH$IUPAC: InChI=1S/C6H5F7O2/c7-4(8,2-1-3(14)15)5(9,10)6(11,12)13/h1-2H2,(H,14,15) CH$LINK: CAS 356-02-5 CH$LINK: INCHIKEY ISFKSWMQWIRDNC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000262; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty acids and conjugates AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013988.txt b/BAFG/MSBNK-BAFG-CSL23111013988.txt index b69fb1299c8..1c2bec44376 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013988.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013988.txt @@ -15,6 +15,7 @@ CH$SMILES: C(CC(C(C(F)(F)F)(F)F)(F)F)C(=O)O CH$IUPAC: InChI=1S/C6H5F7O2/c7-4(8,2-1-3(14)15)5(9,10)6(11,12)13/h1-2H2,(H,14,15) CH$LINK: CAS 356-02-5 CH$LINK: INCHIKEY ISFKSWMQWIRDNC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000262; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty acids and conjugates AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013989.txt b/BAFG/MSBNK-BAFG-CSL23111013989.txt index 1e11849b5e1..1b614337b39 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013989.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013989.txt @@ -15,6 +15,7 @@ CH$SMILES: C(C(C(C(C(F)(F)S(=O)(=O)N)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F CH$IUPAC: InChI=1S/C8H2F17NO2S/c9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)29(26,27)28/h(H2,26,27,28) CH$LINK: CAS 754-91-6 CH$LINK: INCHIKEY RRRXPPIDPYTNJG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001027; Organic compounds; Organohalogen compounds; Alkyl halides; Alkyl fluorides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013990.txt b/BAFG/MSBNK-BAFG-CSL23111013990.txt index 16ecd99a093..0bdaf587c61 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013990.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013990.txt @@ -15,6 +15,7 @@ CH$SMILES: C(C(C(C(C(F)(F)S(=O)(=O)N)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F CH$IUPAC: InChI=1S/C8H2F17NO2S/c9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)29(26,27)28/h(H2,26,27,28) CH$LINK: CAS 754-91-6 CH$LINK: INCHIKEY RRRXPPIDPYTNJG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001027; Organic compounds; Organohalogen compounds; Alkyl halides; Alkyl fluorides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013991.txt b/BAFG/MSBNK-BAFG-CSL23111013991.txt index 841a4afd9fd..a74e2992732 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013991.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013991.txt @@ -15,6 +15,7 @@ CH$SMILES: C(C(C(C(C(F)(F)S(=O)(=O)N)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F CH$IUPAC: InChI=1S/C8H2F17NO2S/c9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)29(26,27)28/h(H2,26,27,28) CH$LINK: CAS 754-91-6 CH$LINK: INCHIKEY RRRXPPIDPYTNJG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001027; Organic compounds; Organohalogen compounds; Alkyl halides; Alkyl fluorides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013992.txt b/BAFG/MSBNK-BAFG-CSL23111013992.txt index c45f8ee10b8..9588e6294d5 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013992.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013992.txt @@ -15,6 +15,7 @@ CH$SMILES: C(C(C(C(C(F)(F)S(=O)(=O)N)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F CH$IUPAC: InChI=1S/C8H2F17NO2S/c9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)29(26,27)28/h(H2,26,27,28) CH$LINK: CAS 754-91-6 CH$LINK: INCHIKEY RRRXPPIDPYTNJG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001027; Organic compounds; Organohalogen compounds; Alkyl halides; Alkyl fluorides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013993.txt b/BAFG/MSBNK-BAFG-CSL23111013993.txt index e4e41ce7b94..8ea9f15931b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013993.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013993.txt @@ -15,6 +15,7 @@ CH$SMILES: C(C(C(C(C(F)(F)S(=O)(=O)N)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F CH$IUPAC: InChI=1S/C8H2F17NO2S/c9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)29(26,27)28/h(H2,26,27,28) CH$LINK: CAS 754-91-6 CH$LINK: INCHIKEY RRRXPPIDPYTNJG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001027; Organic compounds; Organohalogen compounds; Alkyl halides; Alkyl fluorides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013994.txt b/BAFG/MSBNK-BAFG-CSL23111013994.txt index e5281a8057b..a5b09fb0ef4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013994.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013994.txt @@ -15,6 +15,7 @@ CH$SMILES: C(C(C(C(C(F)(F)S(=O)(=O)N)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F CH$IUPAC: InChI=1S/C8H2F17NO2S/c9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)29(26,27)28/h(H2,26,27,28) CH$LINK: CAS 754-91-6 CH$LINK: INCHIKEY RRRXPPIDPYTNJG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001027; Organic compounds; Organohalogen compounds; Alkyl halides; Alkyl fluorides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013995.txt b/BAFG/MSBNK-BAFG-CSL23111013995.txt index 2e3f5e715c7..f5dcd77d499 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013995.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013995.txt @@ -15,6 +15,7 @@ CH$SMILES: C(C(C(C(C(F)(F)S(=O)(=O)N)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F CH$IUPAC: InChI=1S/C8H2F17NO2S/c9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)29(26,27)28/h(H2,26,27,28) CH$LINK: CAS 754-91-6 CH$LINK: INCHIKEY RRRXPPIDPYTNJG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001027; Organic compounds; Organohalogen compounds; Alkyl halides; Alkyl fluorides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013996.txt b/BAFG/MSBNK-BAFG-CSL23111013996.txt index 37b7285ac98..406aeeb12b4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013996.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013996.txt @@ -15,6 +15,7 @@ CH$SMILES: C(C(C(C(C(F)(F)S(=O)(=O)N)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F CH$IUPAC: InChI=1S/C8H2F17NO2S/c9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)29(26,27)28/h(H2,26,27,28) CH$LINK: CAS 754-91-6 CH$LINK: INCHIKEY RRRXPPIDPYTNJG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001027; Organic compounds; Organohalogen compounds; Alkyl halides; Alkyl fluorides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013997.txt b/BAFG/MSBNK-BAFG-CSL23111013997.txt index e5c761e2ef7..0b49067c971 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013997.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013997.txt @@ -15,6 +15,7 @@ CH$SMILES: C(C(C(C(C(F)(F)S(=O)(=O)N)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F CH$IUPAC: InChI=1S/C8H2F17NO2S/c9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)29(26,27)28/h(H2,26,27,28) CH$LINK: CAS 754-91-6 CH$LINK: INCHIKEY RRRXPPIDPYTNJG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001027; Organic compounds; Organohalogen compounds; Alkyl halides; Alkyl fluorides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013998.txt b/BAFG/MSBNK-BAFG-CSL23111013998.txt index 99bdf8b7a54..d1b6cf09c69 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013998.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013998.txt @@ -15,6 +15,7 @@ CH$SMILES: C(C(C(C(C(F)(F)S(=O)(=O)N)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F CH$IUPAC: InChI=1S/C8H2F17NO2S/c9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)29(26,27)28/h(H2,26,27,28) CH$LINK: CAS 754-91-6 CH$LINK: INCHIKEY RRRXPPIDPYTNJG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001027; Organic compounds; Organohalogen compounds; Alkyl halides; Alkyl fluorides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111013999.txt b/BAFG/MSBNK-BAFG-CSL23111013999.txt index 585b6fbd323..acaf3d181b3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111013999.txt +++ b/BAFG/MSBNK-BAFG-CSL23111013999.txt @@ -15,6 +15,7 @@ CH$SMILES: C(C(C(C(C(F)(F)S(=O)(=O)N)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F CH$IUPAC: InChI=1S/C8H2F17NO2S/c9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)29(26,27)28/h(H2,26,27,28) CH$LINK: CAS 754-91-6 CH$LINK: INCHIKEY RRRXPPIDPYTNJG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001027; Organic compounds; Organohalogen compounds; Alkyl halides; Alkyl fluorides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014000.txt b/BAFG/MSBNK-BAFG-CSL23111014000.txt index 70dc7ce8a10..beb594398b0 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014000.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014000.txt @@ -15,6 +15,7 @@ CH$SMILES: C(C(C(C(C(F)(F)S(=O)(=O)N)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F CH$IUPAC: InChI=1S/C8H2F17NO2S/c9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)29(26,27)28/h(H2,26,27,28) CH$LINK: CAS 754-91-6 CH$LINK: INCHIKEY RRRXPPIDPYTNJG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001027; Organic compounds; Organohalogen compounds; Alkyl halides; Alkyl fluorides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014001.txt b/BAFG/MSBNK-BAFG-CSL23111014001.txt index 014fcb57cb8..05e81e8f7e9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014001.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014001.txt @@ -15,6 +15,7 @@ CH$SMILES: C(C(C(C(C(F)(F)S(=O)(=O)N)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F CH$IUPAC: InChI=1S/C8H2F17NO2S/c9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)29(26,27)28/h(H2,26,27,28) CH$LINK: CAS 754-91-6 CH$LINK: INCHIKEY RRRXPPIDPYTNJG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001027; Organic compounds; Organohalogen compounds; Alkyl halides; Alkyl fluorides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014002.txt b/BAFG/MSBNK-BAFG-CSL23111014002.txt index 6af3aae67ef..0bcb489f83f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014002.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014002.txt @@ -15,6 +15,7 @@ CH$SMILES: C(C(C(C(C(F)(F)S(=O)(=O)N)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F CH$IUPAC: InChI=1S/C8H2F17NO2S/c9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)29(26,27)28/h(H2,26,27,28) CH$LINK: CAS 754-91-6 CH$LINK: INCHIKEY RRRXPPIDPYTNJG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001027; Organic compounds; Organohalogen compounds; Alkyl halides; Alkyl fluorides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014003.txt b/BAFG/MSBNK-BAFG-CSL23111014003.txt index 33115346028..8f6d074c953 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014003.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014003.txt @@ -15,6 +15,7 @@ CH$SMILES: C(C(C(C(C(F)(F)S(=O)(=O)N)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F CH$IUPAC: InChI=1S/C8H2F17NO2S/c9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)29(26,27)28/h(H2,26,27,28) CH$LINK: CAS 754-91-6 CH$LINK: INCHIKEY RRRXPPIDPYTNJG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001027; Organic compounds; Organohalogen compounds; Alkyl halides; Alkyl fluorides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014004.txt b/BAFG/MSBNK-BAFG-CSL23111014004.txt index e990aa4674a..b7bb020375c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014004.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014004.txt @@ -15,6 +15,7 @@ CH$SMILES: C(C(C(C(C(F)(F)S(=O)(=O)N)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F CH$IUPAC: InChI=1S/C8H2F17NO2S/c9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)29(26,27)28/h(H2,26,27,28) CH$LINK: CAS 754-91-6 CH$LINK: INCHIKEY RRRXPPIDPYTNJG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001027; Organic compounds; Organohalogen compounds; Alkyl halides; Alkyl fluorides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014005.txt b/BAFG/MSBNK-BAFG-CSL23111014005.txt index 38600818099..61393cad3fb 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014005.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014005.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(CCl)OP(=O)(OC(C)CCl)OC(C)CCl CH$IUPAC: InChI=1S/C9H18Cl3O4P/c1-7(4-10)14-17(13,15-8(2)5-11)16-9(3)6-12/h7-9H,4-6H2,1-3H3 CH$LINK: CAS 13674-84-5 CH$LINK: INCHIKEY KVMPUXDNESXNOH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014006.txt b/BAFG/MSBNK-BAFG-CSL23111014006.txt index 9e599b6e39b..1871274ff51 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014006.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014006.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(CCl)OP(=O)(OC(C)CCl)OC(C)CCl CH$IUPAC: InChI=1S/C9H18Cl3O4P/c1-7(4-10)14-17(13,15-8(2)5-11)16-9(3)6-12/h7-9H,4-6H2,1-3H3 CH$LINK: CAS 13674-84-5 CH$LINK: INCHIKEY KVMPUXDNESXNOH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014007.txt b/BAFG/MSBNK-BAFG-CSL23111014007.txt index 9880f1b4e0c..72694648d6a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014007.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014007.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(CCl)OP(=O)(OC(C)CCl)OC(C)CCl CH$IUPAC: InChI=1S/C9H18Cl3O4P/c1-7(4-10)14-17(13,15-8(2)5-11)16-9(3)6-12/h7-9H,4-6H2,1-3H3 CH$LINK: CAS 13674-84-5 CH$LINK: INCHIKEY KVMPUXDNESXNOH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014008.txt b/BAFG/MSBNK-BAFG-CSL23111014008.txt index 06fb3bf0651..46211e125da 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014008.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014008.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(CCl)OP(=O)(OC(C)CCl)OC(C)CCl CH$IUPAC: InChI=1S/C9H18Cl3O4P/c1-7(4-10)14-17(13,15-8(2)5-11)16-9(3)6-12/h7-9H,4-6H2,1-3H3 CH$LINK: CAS 13674-84-5 CH$LINK: INCHIKEY KVMPUXDNESXNOH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014009.txt b/BAFG/MSBNK-BAFG-CSL23111014009.txt index 55ea1130996..b35f18ade7b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014009.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014009.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(CCl)OP(=O)(OC(C)CCl)OC(C)CCl CH$IUPAC: InChI=1S/C9H18Cl3O4P/c1-7(4-10)14-17(13,15-8(2)5-11)16-9(3)6-12/h7-9H,4-6H2,1-3H3 CH$LINK: CAS 13674-84-5 CH$LINK: INCHIKEY KVMPUXDNESXNOH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014010.txt b/BAFG/MSBNK-BAFG-CSL23111014010.txt index b1dc8b34407..6fa62dbf897 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014010.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014010.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(CCl)OP(=O)(OC(C)CCl)OC(C)CCl CH$IUPAC: InChI=1S/C9H18Cl3O4P/c1-7(4-10)14-17(13,15-8(2)5-11)16-9(3)6-12/h7-9H,4-6H2,1-3H3 CH$LINK: CAS 13674-84-5 CH$LINK: INCHIKEY KVMPUXDNESXNOH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014011.txt b/BAFG/MSBNK-BAFG-CSL23111014011.txt index 11da6c0aaae..fe1a4873b33 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014011.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014011.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(CCl)OP(=O)(OC(C)CCl)OC(C)CCl CH$IUPAC: InChI=1S/C9H18Cl3O4P/c1-7(4-10)14-17(13,15-8(2)5-11)16-9(3)6-12/h7-9H,4-6H2,1-3H3 CH$LINK: CAS 13674-84-5 CH$LINK: INCHIKEY KVMPUXDNESXNOH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014012.txt b/BAFG/MSBNK-BAFG-CSL23111014012.txt index 367aa680f62..c3471e0a18c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014012.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014012.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(CCl)OP(=O)(OC(C)CCl)OC(C)CCl CH$IUPAC: InChI=1S/C9H18Cl3O4P/c1-7(4-10)14-17(13,15-8(2)5-11)16-9(3)6-12/h7-9H,4-6H2,1-3H3 CH$LINK: CAS 13674-84-5 CH$LINK: INCHIKEY KVMPUXDNESXNOH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014013.txt b/BAFG/MSBNK-BAFG-CSL23111014013.txt index a516e5350f4..8b650d01b96 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014013.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014013.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(CCl)OP(=O)(OC(C)CCl)OC(C)CCl CH$IUPAC: InChI=1S/C9H18Cl3O4P/c1-7(4-10)14-17(13,15-8(2)5-11)16-9(3)6-12/h7-9H,4-6H2,1-3H3 CH$LINK: CAS 13674-84-5 CH$LINK: INCHIKEY KVMPUXDNESXNOH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014014.txt b/BAFG/MSBNK-BAFG-CSL23111014014.txt index 864af58eac9..270af016e35 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014014.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014014.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(CCl)OP(=O)(OC(C)CCl)OC(C)CCl CH$IUPAC: InChI=1S/C9H18Cl3O4P/c1-7(4-10)14-17(13,15-8(2)5-11)16-9(3)6-12/h7-9H,4-6H2,1-3H3 CH$LINK: CAS 13674-84-5 CH$LINK: INCHIKEY KVMPUXDNESXNOH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014015.txt b/BAFG/MSBNK-BAFG-CSL23111014015.txt index 1953e6e75bd..b1923771a56 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014015.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014015.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(CCl)OP(=O)(OC(C)CCl)OC(C)CCl CH$IUPAC: InChI=1S/C9H18Cl3O4P/c1-7(4-10)14-17(13,15-8(2)5-11)16-9(3)6-12/h7-9H,4-6H2,1-3H3 CH$LINK: CAS 13674-84-5 CH$LINK: INCHIKEY KVMPUXDNESXNOH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014016.txt b/BAFG/MSBNK-BAFG-CSL23111014016.txt index bf9bee407c7..0c3f9f0ace4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014016.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014016.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(CCl)OP(=O)(OC(C)CCl)OC(C)CCl CH$IUPAC: InChI=1S/C9H18Cl3O4P/c1-7(4-10)14-17(13,15-8(2)5-11)16-9(3)6-12/h7-9H,4-6H2,1-3H3 CH$LINK: CAS 13674-84-5 CH$LINK: INCHIKEY KVMPUXDNESXNOH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014017.txt b/BAFG/MSBNK-BAFG-CSL23111014017.txt index 1aadab43082..6719dde7daf 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014017.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014017.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(CCl)OP(=O)(OC(C)CCl)OC(C)CCl CH$IUPAC: InChI=1S/C9H18Cl3O4P/c1-7(4-10)14-17(13,15-8(2)5-11)16-9(3)6-12/h7-9H,4-6H2,1-3H3 CH$LINK: CAS 13674-84-5 CH$LINK: INCHIKEY KVMPUXDNESXNOH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014018.txt b/BAFG/MSBNK-BAFG-CSL23111014018.txt index 6c28734fdd2..365eed1c7c1 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014018.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014018.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(CCl)OP(=O)(OC(C)CCl)OC(C)CCl CH$IUPAC: InChI=1S/C9H18Cl3O4P/c1-7(4-10)14-17(13,15-8(2)5-11)16-9(3)6-12/h7-9H,4-6H2,1-3H3 CH$LINK: CAS 13674-84-5 CH$LINK: INCHIKEY KVMPUXDNESXNOH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014019.txt b/BAFG/MSBNK-BAFG-CSL23111014019.txt index 5c2dfd37864..5d06135d029 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014019.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014019.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(CCl)OP(=O)(OC(C)CCl)OC(C)CCl CH$IUPAC: InChI=1S/C9H18Cl3O4P/c1-7(4-10)14-17(13,15-8(2)5-11)16-9(3)6-12/h7-9H,4-6H2,1-3H3 CH$LINK: CAS 13674-84-5 CH$LINK: INCHIKEY KVMPUXDNESXNOH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014020.txt b/BAFG/MSBNK-BAFG-CSL23111014020.txt index 7fc8a721eb2..0e4e721718f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014020.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014020.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(CCl)OP(=O)(OC(C)CCl)OC(C)CCl CH$IUPAC: InChI=1S/C9H18Cl3O4P/c1-7(4-10)14-17(13,15-8(2)5-11)16-9(3)6-12/h7-9H,4-6H2,1-3H3 CH$LINK: CAS 13674-84-5 CH$LINK: INCHIKEY KVMPUXDNESXNOH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014021.txt b/BAFG/MSBNK-BAFG-CSL23111014021.txt index 6a89e43cdcb..c3dc4f678d3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014021.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014021.txt @@ -15,6 +15,7 @@ CH$SMILES: C(C(CCl)OP(=O)(OC(CCl)CCl)OC(CCl)CCl)Cl CH$IUPAC: InChI=1S/C9H15Cl6O4P/c10-1-7(2-11)17-20(16,18-8(3-12)4-13)19-9(5-14)6-15/h7-9H,1-6H2 CH$LINK: CAS 13674-87-8 CH$LINK: INCHIKEY ASLWPAWFJZFCKF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014022.txt b/BAFG/MSBNK-BAFG-CSL23111014022.txt index 01dc48d2f55..a4a859c40de 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014022.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014022.txt @@ -15,6 +15,7 @@ CH$SMILES: C(C(CCl)OP(=O)(OC(CCl)CCl)OC(CCl)CCl)Cl CH$IUPAC: InChI=1S/C9H15Cl6O4P/c10-1-7(2-11)17-20(16,18-8(3-12)4-13)19-9(5-14)6-15/h7-9H,1-6H2 CH$LINK: CAS 13674-87-8 CH$LINK: INCHIKEY ASLWPAWFJZFCKF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014023.txt b/BAFG/MSBNK-BAFG-CSL23111014023.txt index f61f25d111e..3191ef575f7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014023.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014023.txt @@ -15,6 +15,7 @@ CH$SMILES: C(C(CCl)OP(=O)(OC(CCl)CCl)OC(CCl)CCl)Cl CH$IUPAC: InChI=1S/C9H15Cl6O4P/c10-1-7(2-11)17-20(16,18-8(3-12)4-13)19-9(5-14)6-15/h7-9H,1-6H2 CH$LINK: CAS 13674-87-8 CH$LINK: INCHIKEY ASLWPAWFJZFCKF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014024.txt b/BAFG/MSBNK-BAFG-CSL23111014024.txt index 3ccb630d0bd..6d63d59a45a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014024.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014024.txt @@ -15,6 +15,7 @@ CH$SMILES: C(C(CCl)OP(=O)(OC(CCl)CCl)OC(CCl)CCl)Cl CH$IUPAC: InChI=1S/C9H15Cl6O4P/c10-1-7(2-11)17-20(16,18-8(3-12)4-13)19-9(5-14)6-15/h7-9H,1-6H2 CH$LINK: CAS 13674-87-8 CH$LINK: INCHIKEY ASLWPAWFJZFCKF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014025.txt b/BAFG/MSBNK-BAFG-CSL23111014025.txt index bfca73198ad..9cb4bdc2c03 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014025.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014025.txt @@ -15,6 +15,7 @@ CH$SMILES: C(C(CCl)OP(=O)(OC(CCl)CCl)OC(CCl)CCl)Cl CH$IUPAC: InChI=1S/C9H15Cl6O4P/c10-1-7(2-11)17-20(16,18-8(3-12)4-13)19-9(5-14)6-15/h7-9H,1-6H2 CH$LINK: CAS 13674-87-8 CH$LINK: INCHIKEY ASLWPAWFJZFCKF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014026.txt b/BAFG/MSBNK-BAFG-CSL23111014026.txt index 2247947d3b8..794e4ee9c59 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014026.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014026.txt @@ -15,6 +15,7 @@ CH$SMILES: C(C(CCl)OP(=O)(OC(CCl)CCl)OC(CCl)CCl)Cl CH$IUPAC: InChI=1S/C9H15Cl6O4P/c10-1-7(2-11)17-20(16,18-8(3-12)4-13)19-9(5-14)6-15/h7-9H,1-6H2 CH$LINK: CAS 13674-87-8 CH$LINK: INCHIKEY ASLWPAWFJZFCKF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014027.txt b/BAFG/MSBNK-BAFG-CSL23111014027.txt index bd6fd787b9b..18fe366ec3d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014027.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014027.txt @@ -15,6 +15,7 @@ CH$SMILES: C(C(CCl)OP(=O)(OC(CCl)CCl)OC(CCl)CCl)Cl CH$IUPAC: InChI=1S/C9H15Cl6O4P/c10-1-7(2-11)17-20(16,18-8(3-12)4-13)19-9(5-14)6-15/h7-9H,1-6H2 CH$LINK: CAS 13674-87-8 CH$LINK: INCHIKEY ASLWPAWFJZFCKF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014028.txt b/BAFG/MSBNK-BAFG-CSL23111014028.txt index 57f6e01bda0..4a18d69ebbd 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014028.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014028.txt @@ -15,6 +15,7 @@ CH$SMILES: C(C(CCl)OP(=O)(OC(CCl)CCl)OC(CCl)CCl)Cl CH$IUPAC: InChI=1S/C9H15Cl6O4P/c10-1-7(2-11)17-20(16,18-8(3-12)4-13)19-9(5-14)6-15/h7-9H,1-6H2 CH$LINK: CAS 13674-87-8 CH$LINK: INCHIKEY ASLWPAWFJZFCKF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014029.txt b/BAFG/MSBNK-BAFG-CSL23111014029.txt index 4ed7645dc4a..e24321bdba4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014029.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014029.txt @@ -15,6 +15,7 @@ CH$SMILES: C(C(CCl)OP(=O)(OC(CCl)CCl)OC(CCl)CCl)Cl CH$IUPAC: InChI=1S/C9H15Cl6O4P/c10-1-7(2-11)17-20(16,18-8(3-12)4-13)19-9(5-14)6-15/h7-9H,1-6H2 CH$LINK: CAS 13674-87-8 CH$LINK: INCHIKEY ASLWPAWFJZFCKF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014030.txt b/BAFG/MSBNK-BAFG-CSL23111014030.txt index 04dc7fff97f..1ade62b5b22 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014030.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014030.txt @@ -15,6 +15,7 @@ CH$SMILES: C(C(CCl)OP(=O)(OC(CCl)CCl)OC(CCl)CCl)Cl CH$IUPAC: InChI=1S/C9H15Cl6O4P/c10-1-7(2-11)17-20(16,18-8(3-12)4-13)19-9(5-14)6-15/h7-9H,1-6H2 CH$LINK: CAS 13674-87-8 CH$LINK: INCHIKEY ASLWPAWFJZFCKF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014031.txt b/BAFG/MSBNK-BAFG-CSL23111014031.txt index bd0ffb5bf08..9838f550e4b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014031.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014031.txt @@ -15,6 +15,7 @@ CH$SMILES: C(C(CCl)OP(=O)(OC(CCl)CCl)OC(CCl)CCl)Cl CH$IUPAC: InChI=1S/C9H15Cl6O4P/c10-1-7(2-11)17-20(16,18-8(3-12)4-13)19-9(5-14)6-15/h7-9H,1-6H2 CH$LINK: CAS 13674-87-8 CH$LINK: INCHIKEY ASLWPAWFJZFCKF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014032.txt b/BAFG/MSBNK-BAFG-CSL23111014032.txt index 5a2b7db0b54..a163c4be877 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014032.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014032.txt @@ -15,6 +15,7 @@ CH$SMILES: C(C(CCl)OP(=O)(OC(CCl)CCl)OC(CCl)CCl)Cl CH$IUPAC: InChI=1S/C9H15Cl6O4P/c10-1-7(2-11)17-20(16,18-8(3-12)4-13)19-9(5-14)6-15/h7-9H,1-6H2 CH$LINK: CAS 13674-87-8 CH$LINK: INCHIKEY ASLWPAWFJZFCKF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014033.txt b/BAFG/MSBNK-BAFG-CSL23111014033.txt index 5b3c8f7e763..23276ea584b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014033.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014033.txt @@ -15,6 +15,7 @@ CH$SMILES: C(C(CCl)OP(=O)(OC(CCl)CCl)OC(CCl)CCl)Cl CH$IUPAC: InChI=1S/C9H15Cl6O4P/c10-1-7(2-11)17-20(16,18-8(3-12)4-13)19-9(5-14)6-15/h7-9H,1-6H2 CH$LINK: CAS 13674-87-8 CH$LINK: INCHIKEY ASLWPAWFJZFCKF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014034.txt b/BAFG/MSBNK-BAFG-CSL23111014034.txt index 6e8fa034531..ad2c5ec3078 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014034.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014034.txt @@ -15,6 +15,7 @@ CH$SMILES: C(C(CCl)OP(=O)(OC(CCl)CCl)OC(CCl)CCl)Cl CH$IUPAC: InChI=1S/C9H15Cl6O4P/c10-1-7(2-11)17-20(16,18-8(3-12)4-13)19-9(5-14)6-15/h7-9H,1-6H2 CH$LINK: CAS 13674-87-8 CH$LINK: INCHIKEY ASLWPAWFJZFCKF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014035.txt b/BAFG/MSBNK-BAFG-CSL23111014035.txt index b142045ab0b..222595d0d12 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014035.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014035.txt @@ -15,6 +15,7 @@ CH$SMILES: C(C(CCl)OP(=O)(OC(CCl)CCl)OC(CCl)CCl)Cl CH$IUPAC: InChI=1S/C9H15Cl6O4P/c10-1-7(2-11)17-20(16,18-8(3-12)4-13)19-9(5-14)6-15/h7-9H,1-6H2 CH$LINK: CAS 13674-87-8 CH$LINK: INCHIKEY ASLWPAWFJZFCKF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014036.txt b/BAFG/MSBNK-BAFG-CSL23111014036.txt index f1a61a2f6a2..8a935fe7aa1 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014036.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014036.txt @@ -15,6 +15,7 @@ CH$SMILES: C(C(CCl)OP(=O)(OC(CCl)CCl)OC(CCl)CCl)Cl CH$IUPAC: InChI=1S/C9H15Cl6O4P/c10-1-7(2-11)17-20(16,18-8(3-12)4-13)19-9(5-14)6-15/h7-9H,1-6H2 CH$LINK: CAS 13674-87-8 CH$LINK: INCHIKEY ASLWPAWFJZFCKF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014037.txt b/BAFG/MSBNK-BAFG-CSL23111014037.txt index 35f2e7ff207..435e4ee7662 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014037.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014037.txt @@ -14,6 +14,7 @@ CH$SMILES: C(COP(=O)(O)O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F CH$IUPAC: InChI=1S/C8H6F13O4P/c9-3(10,1-2-25-26(22,23)24)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h1-2H2,(H2,22,23,24) CH$LINK: CAS 57678-01-0 CH$LINK: INCHIKEY FZTRDYSPWWJCOF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014038.txt b/BAFG/MSBNK-BAFG-CSL23111014038.txt index 5acba7e50e5..d3e26ad6017 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014038.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014038.txt @@ -14,6 +14,7 @@ CH$SMILES: C(COP(=O)(O)O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F CH$IUPAC: InChI=1S/C8H6F13O4P/c9-3(10,1-2-25-26(22,23)24)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h1-2H2,(H2,22,23,24) CH$LINK: CAS 57678-01-0 CH$LINK: INCHIKEY FZTRDYSPWWJCOF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014039.txt b/BAFG/MSBNK-BAFG-CSL23111014039.txt index a10d5beb910..fd3fece3cea 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014039.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014039.txt @@ -14,6 +14,7 @@ CH$SMILES: C(COP(=O)(O)O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F CH$IUPAC: InChI=1S/C8H6F13O4P/c9-3(10,1-2-25-26(22,23)24)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h1-2H2,(H2,22,23,24) CH$LINK: CAS 57678-01-0 CH$LINK: INCHIKEY FZTRDYSPWWJCOF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014040.txt b/BAFG/MSBNK-BAFG-CSL23111014040.txt index dbff6997595..1d22db51a14 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014040.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014040.txt @@ -14,6 +14,7 @@ CH$SMILES: C(COP(=O)(O)O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F CH$IUPAC: InChI=1S/C8H6F13O4P/c9-3(10,1-2-25-26(22,23)24)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h1-2H2,(H2,22,23,24) CH$LINK: CAS 57678-01-0 CH$LINK: INCHIKEY FZTRDYSPWWJCOF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014041.txt b/BAFG/MSBNK-BAFG-CSL23111014041.txt index 7fbccedf25f..e74375582e3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014041.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014041.txt @@ -14,6 +14,7 @@ CH$SMILES: C(COP(=O)(O)O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F CH$IUPAC: InChI=1S/C8H6F13O4P/c9-3(10,1-2-25-26(22,23)24)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h1-2H2,(H2,22,23,24) CH$LINK: CAS 57678-01-0 CH$LINK: INCHIKEY FZTRDYSPWWJCOF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014042.txt b/BAFG/MSBNK-BAFG-CSL23111014042.txt index 25d4ae1e0f2..c1de528a3f2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014042.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014042.txt @@ -14,6 +14,7 @@ CH$SMILES: C(COP(=O)(O)O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F CH$IUPAC: InChI=1S/C8H6F13O4P/c9-3(10,1-2-25-26(22,23)24)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h1-2H2,(H2,22,23,24) CH$LINK: CAS 57678-01-0 CH$LINK: INCHIKEY FZTRDYSPWWJCOF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014043.txt b/BAFG/MSBNK-BAFG-CSL23111014043.txt index d3647a0a1fa..9438a9ab748 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014043.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014043.txt @@ -14,6 +14,7 @@ CH$SMILES: C(COP(=O)(O)O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F CH$IUPAC: InChI=1S/C8H6F13O4P/c9-3(10,1-2-25-26(22,23)24)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h1-2H2,(H2,22,23,24) CH$LINK: CAS 57678-01-0 CH$LINK: INCHIKEY FZTRDYSPWWJCOF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014044.txt b/BAFG/MSBNK-BAFG-CSL23111014044.txt index 92f582dbbbe..8935d22e9e7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014044.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014044.txt @@ -14,6 +14,7 @@ CH$SMILES: C(COP(=O)(O)O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F CH$IUPAC: InChI=1S/C8H6F13O4P/c9-3(10,1-2-25-26(22,23)24)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h1-2H2,(H2,22,23,24) CH$LINK: CAS 57678-01-0 CH$LINK: INCHIKEY FZTRDYSPWWJCOF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014045.txt b/BAFG/MSBNK-BAFG-CSL23111014045.txt index b337ae5f303..08f7336c1d1 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014045.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014045.txt @@ -14,6 +14,7 @@ CH$SMILES: C(COP(=O)(O)O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F CH$IUPAC: InChI=1S/C8H6F13O4P/c9-3(10,1-2-25-26(22,23)24)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h1-2H2,(H2,22,23,24) CH$LINK: CAS 57678-01-0 CH$LINK: INCHIKEY FZTRDYSPWWJCOF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014046.txt b/BAFG/MSBNK-BAFG-CSL23111014046.txt index 27d3c3560e1..a697b6a8eae 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014046.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014046.txt @@ -14,6 +14,7 @@ CH$SMILES: C(COP(=O)(O)O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F CH$IUPAC: InChI=1S/C8H6F13O4P/c9-3(10,1-2-25-26(22,23)24)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h1-2H2,(H2,22,23,24) CH$LINK: CAS 57678-01-0 CH$LINK: INCHIKEY FZTRDYSPWWJCOF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014047.txt b/BAFG/MSBNK-BAFG-CSL23111014047.txt index 3f6c4cbb62d..747f47cf656 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014047.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014047.txt @@ -14,6 +14,7 @@ CH$SMILES: C(COP(=O)(O)O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F CH$IUPAC: InChI=1S/C8H6F13O4P/c9-3(10,1-2-25-26(22,23)24)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h1-2H2,(H2,22,23,24) CH$LINK: CAS 57678-01-0 CH$LINK: INCHIKEY FZTRDYSPWWJCOF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014048.txt b/BAFG/MSBNK-BAFG-CSL23111014048.txt index 8f5f39dd220..aedbaddb2e4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014048.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014048.txt @@ -14,6 +14,7 @@ CH$SMILES: C(COP(=O)(O)O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F CH$IUPAC: InChI=1S/C8H6F13O4P/c9-3(10,1-2-25-26(22,23)24)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h1-2H2,(H2,22,23,24) CH$LINK: CAS 57678-01-0 CH$LINK: INCHIKEY FZTRDYSPWWJCOF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014049.txt b/BAFG/MSBNK-BAFG-CSL23111014049.txt index 4b5f0b37bf2..48a0a293d8a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014049.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014049.txt @@ -14,6 +14,7 @@ CH$SMILES: C(COP(=O)(O)O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F CH$IUPAC: InChI=1S/C8H6F13O4P/c9-3(10,1-2-25-26(22,23)24)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h1-2H2,(H2,22,23,24) CH$LINK: CAS 57678-01-0 CH$LINK: INCHIKEY FZTRDYSPWWJCOF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014050.txt b/BAFG/MSBNK-BAFG-CSL23111014050.txt index d80d43f6fa3..8c80e5c17f8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014050.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014050.txt @@ -14,6 +14,7 @@ CH$SMILES: C(COP(=O)(O)O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F CH$IUPAC: InChI=1S/C8H6F13O4P/c9-3(10,1-2-25-26(22,23)24)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h1-2H2,(H2,22,23,24) CH$LINK: CAS 57678-01-0 CH$LINK: INCHIKEY FZTRDYSPWWJCOF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014051.txt b/BAFG/MSBNK-BAFG-CSL23111014051.txt index 96af97ba3c5..ca48509339e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014051.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014051.txt @@ -14,6 +14,7 @@ CH$SMILES: C(COP(=O)(O)O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F CH$IUPAC: InChI=1S/C8H6F13O4P/c9-3(10,1-2-25-26(22,23)24)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h1-2H2,(H2,22,23,24) CH$LINK: CAS 57678-01-0 CH$LINK: INCHIKEY FZTRDYSPWWJCOF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014052.txt b/BAFG/MSBNK-BAFG-CSL23111014052.txt index 019fe23d7a8..d311201d29e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014052.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014052.txt @@ -14,6 +14,7 @@ CH$SMILES: C(COP(=O)(O)O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F CH$IUPAC: InChI=1S/C8H6F13O4P/c9-3(10,1-2-25-26(22,23)24)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h1-2H2,(H2,22,23,24) CH$LINK: CAS 57678-01-0 CH$LINK: INCHIKEY FZTRDYSPWWJCOF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014053.txt b/BAFG/MSBNK-BAFG-CSL23111014053.txt index 10ae3f5948a..da410045be9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014053.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014053.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCOP(=O)(OCCC)OCCC CH$IUPAC: InChI=1S/C9H21O4P/c1-4-7-11-14(10,12-8-5-2)13-9-6-3/h4-9H2,1-3H3 CH$LINK: CAS 513-08-6 CH$LINK: INCHIKEY RXPQRKFMDQNODS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014054.txt b/BAFG/MSBNK-BAFG-CSL23111014054.txt index d695bd26fe6..d003c1b2181 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014054.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014054.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCOP(=O)(OCCC)OCCC CH$IUPAC: InChI=1S/C9H21O4P/c1-4-7-11-14(10,12-8-5-2)13-9-6-3/h4-9H2,1-3H3 CH$LINK: CAS 513-08-6 CH$LINK: INCHIKEY RXPQRKFMDQNODS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014055.txt b/BAFG/MSBNK-BAFG-CSL23111014055.txt index bf77966df0d..f6e7b343384 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014055.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014055.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCOP(=O)(OCCC)OCCC CH$IUPAC: InChI=1S/C9H21O4P/c1-4-7-11-14(10,12-8-5-2)13-9-6-3/h4-9H2,1-3H3 CH$LINK: CAS 513-08-6 CH$LINK: INCHIKEY RXPQRKFMDQNODS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014056.txt b/BAFG/MSBNK-BAFG-CSL23111014056.txt index 579667ac1da..08bf6d42fd3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014056.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014056.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCOP(=O)(OCCC)OCCC CH$IUPAC: InChI=1S/C9H21O4P/c1-4-7-11-14(10,12-8-5-2)13-9-6-3/h4-9H2,1-3H3 CH$LINK: CAS 513-08-6 CH$LINK: INCHIKEY RXPQRKFMDQNODS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014057.txt b/BAFG/MSBNK-BAFG-CSL23111014057.txt index 720714d4246..7700e551e90 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014057.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014057.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCOP(=O)(OCCC)OCCC CH$IUPAC: InChI=1S/C9H21O4P/c1-4-7-11-14(10,12-8-5-2)13-9-6-3/h4-9H2,1-3H3 CH$LINK: CAS 513-08-6 CH$LINK: INCHIKEY RXPQRKFMDQNODS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014058.txt b/BAFG/MSBNK-BAFG-CSL23111014058.txt index c01acad9893..00016940777 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014058.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014058.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCOP(=O)(OCCC)OCCC CH$IUPAC: InChI=1S/C9H21O4P/c1-4-7-11-14(10,12-8-5-2)13-9-6-3/h4-9H2,1-3H3 CH$LINK: CAS 513-08-6 CH$LINK: INCHIKEY RXPQRKFMDQNODS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014059.txt b/BAFG/MSBNK-BAFG-CSL23111014059.txt index 8fff996782c..5fca21bf59b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014059.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014059.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCOP(=O)(OCCC)OCCC CH$IUPAC: InChI=1S/C9H21O4P/c1-4-7-11-14(10,12-8-5-2)13-9-6-3/h4-9H2,1-3H3 CH$LINK: CAS 513-08-6 CH$LINK: INCHIKEY RXPQRKFMDQNODS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014060.txt b/BAFG/MSBNK-BAFG-CSL23111014060.txt index dba4550a52a..a30803e7682 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014060.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014060.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCOP(=O)(OCCC)OCCC CH$IUPAC: InChI=1S/C9H21O4P/c1-4-7-11-14(10,12-8-5-2)13-9-6-3/h4-9H2,1-3H3 CH$LINK: CAS 513-08-6 CH$LINK: INCHIKEY RXPQRKFMDQNODS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014061.txt b/BAFG/MSBNK-BAFG-CSL23111014061.txt index bc4a4ecb128..c365cbc1217 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014061.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014061.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCOP(=O)(OCCC)OCCC CH$IUPAC: InChI=1S/C9H21O4P/c1-4-7-11-14(10,12-8-5-2)13-9-6-3/h4-9H2,1-3H3 CH$LINK: CAS 513-08-6 CH$LINK: INCHIKEY RXPQRKFMDQNODS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014062.txt b/BAFG/MSBNK-BAFG-CSL23111014062.txt index e69408fd3c0..cb931bc4ef7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014062.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014062.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCOP(=O)(OCCC)OCCC CH$IUPAC: InChI=1S/C9H21O4P/c1-4-7-11-14(10,12-8-5-2)13-9-6-3/h4-9H2,1-3H3 CH$LINK: CAS 513-08-6 CH$LINK: INCHIKEY RXPQRKFMDQNODS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014063.txt b/BAFG/MSBNK-BAFG-CSL23111014063.txt index 45ad04b25af..c91bcc57fd6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014063.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014063.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCOP(=O)(OCCC)OCCC CH$IUPAC: InChI=1S/C9H21O4P/c1-4-7-11-14(10,12-8-5-2)13-9-6-3/h4-9H2,1-3H3 CH$LINK: CAS 513-08-6 CH$LINK: INCHIKEY RXPQRKFMDQNODS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014064.txt b/BAFG/MSBNK-BAFG-CSL23111014064.txt index fa28e2b43e9..edb3524ab6e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014064.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014064.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCOP(=O)(OCCC)OCCC CH$IUPAC: InChI=1S/C9H21O4P/c1-4-7-11-14(10,12-8-5-2)13-9-6-3/h4-9H2,1-3H3 CH$LINK: CAS 513-08-6 CH$LINK: INCHIKEY RXPQRKFMDQNODS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014065.txt b/BAFG/MSBNK-BAFG-CSL23111014065.txt index 35df0816d3e..b99faf56310 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014065.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014065.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCOP(=O)(OCCC)OCCC CH$IUPAC: InChI=1S/C9H21O4P/c1-4-7-11-14(10,12-8-5-2)13-9-6-3/h4-9H2,1-3H3 CH$LINK: CAS 513-08-6 CH$LINK: INCHIKEY RXPQRKFMDQNODS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014066.txt b/BAFG/MSBNK-BAFG-CSL23111014066.txt index 3e4fc827b8b..98e43c16339 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014066.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014066.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCOP(=O)(OCCC)OCCC CH$IUPAC: InChI=1S/C9H21O4P/c1-4-7-11-14(10,12-8-5-2)13-9-6-3/h4-9H2,1-3H3 CH$LINK: CAS 513-08-6 CH$LINK: INCHIKEY RXPQRKFMDQNODS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014067.txt b/BAFG/MSBNK-BAFG-CSL23111014067.txt index 9fdd1444625..b1f5e3db3e9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014067.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014067.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCOP(=O)(OCCC)OCCC CH$IUPAC: InChI=1S/C9H21O4P/c1-4-7-11-14(10,12-8-5-2)13-9-6-3/h4-9H2,1-3H3 CH$LINK: CAS 513-08-6 CH$LINK: INCHIKEY RXPQRKFMDQNODS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014068.txt b/BAFG/MSBNK-BAFG-CSL23111014068.txt index a35f361f236..68662ec3530 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014068.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014068.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCOP(=O)(OCCC)OCCC CH$IUPAC: InChI=1S/C9H21O4P/c1-4-7-11-14(10,12-8-5-2)13-9-6-3/h4-9H2,1-3H3 CH$LINK: CAS 513-08-6 CH$LINK: INCHIKEY RXPQRKFMDQNODS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014069.txt b/BAFG/MSBNK-BAFG-CSL23111014069.txt index db5610d1bb8..d199e8ae0bf 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014069.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014069.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOP(=O)(OCC)OCC CH$IUPAC: InChI=1S/C6H15O4P/c1-4-8-11(7,9-5-2)10-6-3/h4-6H2,1-3H3 CH$LINK: CAS 78-40-0 CH$LINK: INCHIKEY DQWPFSLDHJDLRL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014070.txt b/BAFG/MSBNK-BAFG-CSL23111014070.txt index 3fc3be9dc3f..5907d3883df 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014070.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014070.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOP(=O)(OCC)OCC CH$IUPAC: InChI=1S/C6H15O4P/c1-4-8-11(7,9-5-2)10-6-3/h4-6H2,1-3H3 CH$LINK: CAS 78-40-0 CH$LINK: INCHIKEY DQWPFSLDHJDLRL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014071.txt b/BAFG/MSBNK-BAFG-CSL23111014071.txt index 5969d5bec1a..f5f9fe75d6d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014071.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014071.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOP(=O)(OCC)OCC CH$IUPAC: InChI=1S/C6H15O4P/c1-4-8-11(7,9-5-2)10-6-3/h4-6H2,1-3H3 CH$LINK: CAS 78-40-0 CH$LINK: INCHIKEY DQWPFSLDHJDLRL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014072.txt b/BAFG/MSBNK-BAFG-CSL23111014072.txt index 93359a38566..1f9732747a3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014072.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014072.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOP(=O)(OCC)OCC CH$IUPAC: InChI=1S/C6H15O4P/c1-4-8-11(7,9-5-2)10-6-3/h4-6H2,1-3H3 CH$LINK: CAS 78-40-0 CH$LINK: INCHIKEY DQWPFSLDHJDLRL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014073.txt b/BAFG/MSBNK-BAFG-CSL23111014073.txt index d64ad83211d..db6c813a12f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014073.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014073.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOP(=O)(OCC)OCC CH$IUPAC: InChI=1S/C6H15O4P/c1-4-8-11(7,9-5-2)10-6-3/h4-6H2,1-3H3 CH$LINK: CAS 78-40-0 CH$LINK: INCHIKEY DQWPFSLDHJDLRL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014074.txt b/BAFG/MSBNK-BAFG-CSL23111014074.txt index 34403a89061..fdd388e2765 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014074.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014074.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOP(=O)(OCC)OCC CH$IUPAC: InChI=1S/C6H15O4P/c1-4-8-11(7,9-5-2)10-6-3/h4-6H2,1-3H3 CH$LINK: CAS 78-40-0 CH$LINK: INCHIKEY DQWPFSLDHJDLRL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014075.txt b/BAFG/MSBNK-BAFG-CSL23111014075.txt index 27bc332a7c9..14e49419452 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014075.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014075.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOP(=O)(OCC)OCC CH$IUPAC: InChI=1S/C6H15O4P/c1-4-8-11(7,9-5-2)10-6-3/h4-6H2,1-3H3 CH$LINK: CAS 78-40-0 CH$LINK: INCHIKEY DQWPFSLDHJDLRL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014076.txt b/BAFG/MSBNK-BAFG-CSL23111014076.txt index 25d4de8d8b2..a5ac057b885 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014076.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014076.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOP(=O)(OCC)OCC CH$IUPAC: InChI=1S/C6H15O4P/c1-4-8-11(7,9-5-2)10-6-3/h4-6H2,1-3H3 CH$LINK: CAS 78-40-0 CH$LINK: INCHIKEY DQWPFSLDHJDLRL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014077.txt b/BAFG/MSBNK-BAFG-CSL23111014077.txt index 8672805c5b4..5ee03bb13f7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014077.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014077.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOP(=O)(OCC)OCC CH$IUPAC: InChI=1S/C6H15O4P/c1-4-8-11(7,9-5-2)10-6-3/h4-6H2,1-3H3 CH$LINK: CAS 78-40-0 CH$LINK: INCHIKEY DQWPFSLDHJDLRL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014078.txt b/BAFG/MSBNK-BAFG-CSL23111014078.txt index e6bb648991b..56e4bd4e486 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014078.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014078.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOP(=O)(OCC)OCC CH$IUPAC: InChI=1S/C6H15O4P/c1-4-8-11(7,9-5-2)10-6-3/h4-6H2,1-3H3 CH$LINK: CAS 78-40-0 CH$LINK: INCHIKEY DQWPFSLDHJDLRL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014079.txt b/BAFG/MSBNK-BAFG-CSL23111014079.txt index 2c8eedb17d4..218d6510e73 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014079.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014079.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOP(=O)(OCC)OCC CH$IUPAC: InChI=1S/C6H15O4P/c1-4-8-11(7,9-5-2)10-6-3/h4-6H2,1-3H3 CH$LINK: CAS 78-40-0 CH$LINK: INCHIKEY DQWPFSLDHJDLRL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014080.txt b/BAFG/MSBNK-BAFG-CSL23111014080.txt index c5e20c0dd30..e7f8b270e58 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014080.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014080.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOP(=O)(OCC)OCC CH$IUPAC: InChI=1S/C6H15O4P/c1-4-8-11(7,9-5-2)10-6-3/h4-6H2,1-3H3 CH$LINK: CAS 78-40-0 CH$LINK: INCHIKEY DQWPFSLDHJDLRL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014081.txt b/BAFG/MSBNK-BAFG-CSL23111014081.txt index 907f8a62f42..2505997466e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014081.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014081.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOP(=O)(OCC)OCC CH$IUPAC: InChI=1S/C6H15O4P/c1-4-8-11(7,9-5-2)10-6-3/h4-6H2,1-3H3 CH$LINK: CAS 78-40-0 CH$LINK: INCHIKEY DQWPFSLDHJDLRL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014082.txt b/BAFG/MSBNK-BAFG-CSL23111014082.txt index 0d6a405649b..986eb04b078 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014082.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014082.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOP(=O)(OCC)OCC CH$IUPAC: InChI=1S/C6H15O4P/c1-4-8-11(7,9-5-2)10-6-3/h4-6H2,1-3H3 CH$LINK: CAS 78-40-0 CH$LINK: INCHIKEY DQWPFSLDHJDLRL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014083.txt b/BAFG/MSBNK-BAFG-CSL23111014083.txt index 6633dc571a0..43557e5c0ab 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014083.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014083.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOP(=O)(OCC)OCC CH$IUPAC: InChI=1S/C6H15O4P/c1-4-8-11(7,9-5-2)10-6-3/h4-6H2,1-3H3 CH$LINK: CAS 78-40-0 CH$LINK: INCHIKEY DQWPFSLDHJDLRL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014084.txt b/BAFG/MSBNK-BAFG-CSL23111014084.txt index abf67c01d30..9af8e066e18 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014084.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014084.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOP(=O)(OCC)OCC CH$IUPAC: InChI=1S/C6H15O4P/c1-4-8-11(7,9-5-2)10-6-3/h4-6H2,1-3H3 CH$LINK: CAS 78-40-0 CH$LINK: INCHIKEY DQWPFSLDHJDLRL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014085.txt b/BAFG/MSBNK-BAFG-CSL23111014085.txt index 4ebe25d5e09..71d21560111 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014085.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014085.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC=C(C=C1)OP(=O)(OC2=CC=C(C=C2)C)OC3=CC=C(C=C3)C CH$IUPAC: InChI=1S/C21H21O4P/c1-16-4-10-19(11-5-16)23-26(22,24-20-12-6-17(2)7-13-20)25-21-14-8-18(3)9-15-21/h4-15H,1-3H3 CH$LINK: CAS 78-32-0 CH$LINK: INCHIKEY BOSMZFBHAYFUBJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014086.txt b/BAFG/MSBNK-BAFG-CSL23111014086.txt index 1a7a4807708..df64a6a7422 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014086.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014086.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC=C(C=C1)OP(=O)(OC2=CC=C(C=C2)C)OC3=CC=C(C=C3)C CH$IUPAC: InChI=1S/C21H21O4P/c1-16-4-10-19(11-5-16)23-26(22,24-20-12-6-17(2)7-13-20)25-21-14-8-18(3)9-15-21/h4-15H,1-3H3 CH$LINK: CAS 78-32-0 CH$LINK: INCHIKEY BOSMZFBHAYFUBJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014087.txt b/BAFG/MSBNK-BAFG-CSL23111014087.txt index a9eea5c0e1e..b3cb724c609 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014087.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014087.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC=C(C=C1)OP(=O)(OC2=CC=C(C=C2)C)OC3=CC=C(C=C3)C CH$IUPAC: InChI=1S/C21H21O4P/c1-16-4-10-19(11-5-16)23-26(22,24-20-12-6-17(2)7-13-20)25-21-14-8-18(3)9-15-21/h4-15H,1-3H3 CH$LINK: CAS 78-32-0 CH$LINK: INCHIKEY BOSMZFBHAYFUBJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014088.txt b/BAFG/MSBNK-BAFG-CSL23111014088.txt index 0249e866661..0948371e831 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014088.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014088.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC=C(C=C1)OP(=O)(OC2=CC=C(C=C2)C)OC3=CC=C(C=C3)C CH$IUPAC: InChI=1S/C21H21O4P/c1-16-4-10-19(11-5-16)23-26(22,24-20-12-6-17(2)7-13-20)25-21-14-8-18(3)9-15-21/h4-15H,1-3H3 CH$LINK: CAS 78-32-0 CH$LINK: INCHIKEY BOSMZFBHAYFUBJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014089.txt b/BAFG/MSBNK-BAFG-CSL23111014089.txt index 7b889e5a5a7..9f0990a6b51 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014089.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014089.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC=C(C=C1)OP(=O)(OC2=CC=C(C=C2)C)OC3=CC=C(C=C3)C CH$IUPAC: InChI=1S/C21H21O4P/c1-16-4-10-19(11-5-16)23-26(22,24-20-12-6-17(2)7-13-20)25-21-14-8-18(3)9-15-21/h4-15H,1-3H3 CH$LINK: CAS 78-32-0 CH$LINK: INCHIKEY BOSMZFBHAYFUBJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014090.txt b/BAFG/MSBNK-BAFG-CSL23111014090.txt index 9079b325165..1249123e729 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014090.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014090.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC=C(C=C1)OP(=O)(OC2=CC=C(C=C2)C)OC3=CC=C(C=C3)C CH$IUPAC: InChI=1S/C21H21O4P/c1-16-4-10-19(11-5-16)23-26(22,24-20-12-6-17(2)7-13-20)25-21-14-8-18(3)9-15-21/h4-15H,1-3H3 CH$LINK: CAS 78-32-0 CH$LINK: INCHIKEY BOSMZFBHAYFUBJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014091.txt b/BAFG/MSBNK-BAFG-CSL23111014091.txt index 59b1593efd8..cbb4df06804 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014091.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014091.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC=C(C=C1)OP(=O)(OC2=CC=C(C=C2)C)OC3=CC=C(C=C3)C CH$IUPAC: InChI=1S/C21H21O4P/c1-16-4-10-19(11-5-16)23-26(22,24-20-12-6-17(2)7-13-20)25-21-14-8-18(3)9-15-21/h4-15H,1-3H3 CH$LINK: CAS 78-32-0 CH$LINK: INCHIKEY BOSMZFBHAYFUBJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014092.txt b/BAFG/MSBNK-BAFG-CSL23111014092.txt index 36d93a675f1..d8d23a2d9f7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014092.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014092.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC=C(C=C1)OP(=O)(OC2=CC=C(C=C2)C)OC3=CC=C(C=C3)C CH$IUPAC: InChI=1S/C21H21O4P/c1-16-4-10-19(11-5-16)23-26(22,24-20-12-6-17(2)7-13-20)25-21-14-8-18(3)9-15-21/h4-15H,1-3H3 CH$LINK: CAS 78-32-0 CH$LINK: INCHIKEY BOSMZFBHAYFUBJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014093.txt b/BAFG/MSBNK-BAFG-CSL23111014093.txt index 16a10506d35..2acf14d5447 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014093.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014093.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC=C(C=C1)OP(=O)(OC2=CC=C(C=C2)C)OC3=CC=C(C=C3)C CH$IUPAC: InChI=1S/C21H21O4P/c1-16-4-10-19(11-5-16)23-26(22,24-20-12-6-17(2)7-13-20)25-21-14-8-18(3)9-15-21/h4-15H,1-3H3 CH$LINK: CAS 78-32-0 CH$LINK: INCHIKEY BOSMZFBHAYFUBJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014094.txt b/BAFG/MSBNK-BAFG-CSL23111014094.txt index 46958aa8317..491abf7edac 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014094.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014094.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC=C(C=C1)OP(=O)(OC2=CC=C(C=C2)C)OC3=CC=C(C=C3)C CH$IUPAC: InChI=1S/C21H21O4P/c1-16-4-10-19(11-5-16)23-26(22,24-20-12-6-17(2)7-13-20)25-21-14-8-18(3)9-15-21/h4-15H,1-3H3 CH$LINK: CAS 78-32-0 CH$LINK: INCHIKEY BOSMZFBHAYFUBJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014095.txt b/BAFG/MSBNK-BAFG-CSL23111014095.txt index e809b8f582a..e2d875343f5 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014095.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014095.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC=C(C=C1)OP(=O)(OC2=CC=C(C=C2)C)OC3=CC=C(C=C3)C CH$IUPAC: InChI=1S/C21H21O4P/c1-16-4-10-19(11-5-16)23-26(22,24-20-12-6-17(2)7-13-20)25-21-14-8-18(3)9-15-21/h4-15H,1-3H3 CH$LINK: CAS 78-32-0 CH$LINK: INCHIKEY BOSMZFBHAYFUBJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014096.txt b/BAFG/MSBNK-BAFG-CSL23111014096.txt index 7b9007f4fde..ec7c0bb3437 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014096.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014096.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC=C(C=C1)OP(=O)(OC2=CC=C(C=C2)C)OC3=CC=C(C=C3)C CH$IUPAC: InChI=1S/C21H21O4P/c1-16-4-10-19(11-5-16)23-26(22,24-20-12-6-17(2)7-13-20)25-21-14-8-18(3)9-15-21/h4-15H,1-3H3 CH$LINK: CAS 78-32-0 CH$LINK: INCHIKEY BOSMZFBHAYFUBJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014097.txt b/BAFG/MSBNK-BAFG-CSL23111014097.txt index a850bfa7d56..2f910f7c8ec 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014097.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014097.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC=C(C=C1)OP(=O)(OC2=CC=C(C=C2)C)OC3=CC=C(C=C3)C CH$IUPAC: InChI=1S/C21H21O4P/c1-16-4-10-19(11-5-16)23-26(22,24-20-12-6-17(2)7-13-20)25-21-14-8-18(3)9-15-21/h4-15H,1-3H3 CH$LINK: CAS 78-32-0 CH$LINK: INCHIKEY BOSMZFBHAYFUBJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014098.txt b/BAFG/MSBNK-BAFG-CSL23111014098.txt index 289b3016a74..9619024ada3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014098.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014098.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC=C(C=C1)OP(=O)(OC2=CC=C(C=C2)C)OC3=CC=C(C=C3)C CH$IUPAC: InChI=1S/C21H21O4P/c1-16-4-10-19(11-5-16)23-26(22,24-20-12-6-17(2)7-13-20)25-21-14-8-18(3)9-15-21/h4-15H,1-3H3 CH$LINK: CAS 78-32-0 CH$LINK: INCHIKEY BOSMZFBHAYFUBJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014099.txt b/BAFG/MSBNK-BAFG-CSL23111014099.txt index c862c88c1d9..9714b7a9687 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014099.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014099.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC=C(C=C1)OP(=O)(OC2=CC=C(C=C2)C)OC3=CC=C(C=C3)C CH$IUPAC: InChI=1S/C21H21O4P/c1-16-4-10-19(11-5-16)23-26(22,24-20-12-6-17(2)7-13-20)25-21-14-8-18(3)9-15-21/h4-15H,1-3H3 CH$LINK: CAS 78-32-0 CH$LINK: INCHIKEY BOSMZFBHAYFUBJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014100.txt b/BAFG/MSBNK-BAFG-CSL23111014100.txt index 999704a9dea..cd5974652dc 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014100.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014100.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC=C(C=C1)OP(=O)(OC2=CC=C(C=C2)C)OC3=CC=C(C=C3)C CH$IUPAC: InChI=1S/C21H21O4P/c1-16-4-10-19(11-5-16)23-26(22,24-20-12-6-17(2)7-13-20)25-21-14-8-18(3)9-15-21/h4-15H,1-3H3 CH$LINK: CAS 78-32-0 CH$LINK: INCHIKEY BOSMZFBHAYFUBJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014101.txt b/BAFG/MSBNK-BAFG-CSL23111014101.txt index e39d362522a..9e0bf3bc4ab 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014101.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014101.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)OP(=O)(OC2=CC=CC=C2)OC3=CC(=CC=C3)OP(=O)(OC4=CC=CC=C4)OC CH$IUPAC: InChI=1S/C30H24O8P2/c31-39(33-25-14-5-1-6-15-25,34-26-16-7-2-8-17-26)37-29-22-13-23-30(24-29)38-40(32,35-27-18-9-3-10-19-27)36-28-20-11-4-12-21-28/h1-24H CH$LINK: CAS 57583-54-7 CH$LINK: INCHIKEY OWICEWMBIBPFAH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014102.txt b/BAFG/MSBNK-BAFG-CSL23111014102.txt index c58dd6fedc2..731105f24af 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014102.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014102.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)OP(=O)(OC2=CC=CC=C2)OC3=CC(=CC=C3)OP(=O)(OC4=CC=CC=C4)OC CH$IUPAC: InChI=1S/C30H24O8P2/c31-39(33-25-14-5-1-6-15-25,34-26-16-7-2-8-17-26)37-29-22-13-23-30(24-29)38-40(32,35-27-18-9-3-10-19-27)36-28-20-11-4-12-21-28/h1-24H CH$LINK: CAS 57583-54-7 CH$LINK: INCHIKEY OWICEWMBIBPFAH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014103.txt b/BAFG/MSBNK-BAFG-CSL23111014103.txt index a51e83f35fb..9b6c4cf8815 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014103.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014103.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)OP(=O)(OC2=CC=CC=C2)OC3=CC(=CC=C3)OP(=O)(OC4=CC=CC=C4)OC CH$IUPAC: InChI=1S/C30H24O8P2/c31-39(33-25-14-5-1-6-15-25,34-26-16-7-2-8-17-26)37-29-22-13-23-30(24-29)38-40(32,35-27-18-9-3-10-19-27)36-28-20-11-4-12-21-28/h1-24H CH$LINK: CAS 57583-54-7 CH$LINK: INCHIKEY OWICEWMBIBPFAH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014104.txt b/BAFG/MSBNK-BAFG-CSL23111014104.txt index c0e162dc8bf..106aae6d0b6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014104.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014104.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)OP(=O)(OC2=CC=CC=C2)OC3=CC(=CC=C3)OP(=O)(OC4=CC=CC=C4)OC CH$IUPAC: InChI=1S/C30H24O8P2/c31-39(33-25-14-5-1-6-15-25,34-26-16-7-2-8-17-26)37-29-22-13-23-30(24-29)38-40(32,35-27-18-9-3-10-19-27)36-28-20-11-4-12-21-28/h1-24H CH$LINK: CAS 57583-54-7 CH$LINK: INCHIKEY OWICEWMBIBPFAH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014105.txt b/BAFG/MSBNK-BAFG-CSL23111014105.txt index bf4c5347f60..232e6f3e0eb 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014105.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014105.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)OP(=O)(OC2=CC=CC=C2)OC3=CC(=CC=C3)OP(=O)(OC4=CC=CC=C4)OC CH$IUPAC: InChI=1S/C30H24O8P2/c31-39(33-25-14-5-1-6-15-25,34-26-16-7-2-8-17-26)37-29-22-13-23-30(24-29)38-40(32,35-27-18-9-3-10-19-27)36-28-20-11-4-12-21-28/h1-24H CH$LINK: CAS 57583-54-7 CH$LINK: INCHIKEY OWICEWMBIBPFAH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014106.txt b/BAFG/MSBNK-BAFG-CSL23111014106.txt index 50c135c3556..53147b34de5 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014106.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014106.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)OP(=O)(OC2=CC=CC=C2)OC3=CC(=CC=C3)OP(=O)(OC4=CC=CC=C4)OC CH$IUPAC: InChI=1S/C30H24O8P2/c31-39(33-25-14-5-1-6-15-25,34-26-16-7-2-8-17-26)37-29-22-13-23-30(24-29)38-40(32,35-27-18-9-3-10-19-27)36-28-20-11-4-12-21-28/h1-24H CH$LINK: CAS 57583-54-7 CH$LINK: INCHIKEY OWICEWMBIBPFAH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014107.txt b/BAFG/MSBNK-BAFG-CSL23111014107.txt index b21fb93242e..5d43b8ac751 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014107.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014107.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)OP(=O)(OC2=CC=CC=C2)OC3=CC(=CC=C3)OP(=O)(OC4=CC=CC=C4)OC CH$IUPAC: InChI=1S/C30H24O8P2/c31-39(33-25-14-5-1-6-15-25,34-26-16-7-2-8-17-26)37-29-22-13-23-30(24-29)38-40(32,35-27-18-9-3-10-19-27)36-28-20-11-4-12-21-28/h1-24H CH$LINK: CAS 57583-54-7 CH$LINK: INCHIKEY OWICEWMBIBPFAH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014108.txt b/BAFG/MSBNK-BAFG-CSL23111014108.txt index 0de9aabd328..343a42450f9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014108.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014108.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)OP(=O)(OC2=CC=CC=C2)OC3=CC(=CC=C3)OP(=O)(OC4=CC=CC=C4)OC CH$IUPAC: InChI=1S/C30H24O8P2/c31-39(33-25-14-5-1-6-15-25,34-26-16-7-2-8-17-26)37-29-22-13-23-30(24-29)38-40(32,35-27-18-9-3-10-19-27)36-28-20-11-4-12-21-28/h1-24H CH$LINK: CAS 57583-54-7 CH$LINK: INCHIKEY OWICEWMBIBPFAH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014109.txt b/BAFG/MSBNK-BAFG-CSL23111014109.txt index 0e09c64e903..d72b756dbc6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014109.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014109.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)OP(=O)(OC2=CC=CC=C2)OC3=CC(=CC=C3)OP(=O)(OC4=CC=CC=C4)OC CH$IUPAC: InChI=1S/C30H24O8P2/c31-39(33-25-14-5-1-6-15-25,34-26-16-7-2-8-17-26)37-29-22-13-23-30(24-29)38-40(32,35-27-18-9-3-10-19-27)36-28-20-11-4-12-21-28/h1-24H CH$LINK: CAS 57583-54-7 CH$LINK: INCHIKEY OWICEWMBIBPFAH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014110.txt b/BAFG/MSBNK-BAFG-CSL23111014110.txt index 8a46269ab9e..603e3aa2432 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014110.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014110.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)OP(=O)(OC2=CC=CC=C2)OC3=CC(=CC=C3)OP(=O)(OC4=CC=CC=C4)OC CH$IUPAC: InChI=1S/C30H24O8P2/c31-39(33-25-14-5-1-6-15-25,34-26-16-7-2-8-17-26)37-29-22-13-23-30(24-29)38-40(32,35-27-18-9-3-10-19-27)36-28-20-11-4-12-21-28/h1-24H CH$LINK: CAS 57583-54-7 CH$LINK: INCHIKEY OWICEWMBIBPFAH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014111.txt b/BAFG/MSBNK-BAFG-CSL23111014111.txt index 8c3bc31e392..43f2523126a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014111.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014111.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)OP(=O)(OC2=CC=CC=C2)OC3=CC(=CC=C3)OP(=O)(OC4=CC=CC=C4)OC CH$IUPAC: InChI=1S/C30H24O8P2/c31-39(33-25-14-5-1-6-15-25,34-26-16-7-2-8-17-26)37-29-22-13-23-30(24-29)38-40(32,35-27-18-9-3-10-19-27)36-28-20-11-4-12-21-28/h1-24H CH$LINK: CAS 57583-54-7 CH$LINK: INCHIKEY OWICEWMBIBPFAH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014112.txt b/BAFG/MSBNK-BAFG-CSL23111014112.txt index 7d1cb579afb..b299802a337 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014112.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014112.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)OP(=O)(OC2=CC=CC=C2)OC3=CC(=CC=C3)OP(=O)(OC4=CC=CC=C4)OC CH$IUPAC: InChI=1S/C30H24O8P2/c31-39(33-25-14-5-1-6-15-25,34-26-16-7-2-8-17-26)37-29-22-13-23-30(24-29)38-40(32,35-27-18-9-3-10-19-27)36-28-20-11-4-12-21-28/h1-24H CH$LINK: CAS 57583-54-7 CH$LINK: INCHIKEY OWICEWMBIBPFAH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014113.txt b/BAFG/MSBNK-BAFG-CSL23111014113.txt index 8b7f1bb7d8c..5e4cecbe29b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014113.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014113.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)OP(=O)(OC2=CC=CC=C2)OC3=CC(=CC=C3)OP(=O)(OC4=CC=CC=C4)OC CH$IUPAC: InChI=1S/C30H24O8P2/c31-39(33-25-14-5-1-6-15-25,34-26-16-7-2-8-17-26)37-29-22-13-23-30(24-29)38-40(32,35-27-18-9-3-10-19-27)36-28-20-11-4-12-21-28/h1-24H CH$LINK: CAS 57583-54-7 CH$LINK: INCHIKEY OWICEWMBIBPFAH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014114.txt b/BAFG/MSBNK-BAFG-CSL23111014114.txt index a7ef6053f00..2954f592afe 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014114.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014114.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)OP(=O)(OC2=CC=CC=C2)OC3=CC(=CC=C3)OP(=O)(OC4=CC=CC=C4)OC CH$IUPAC: InChI=1S/C30H24O8P2/c31-39(33-25-14-5-1-6-15-25,34-26-16-7-2-8-17-26)37-29-22-13-23-30(24-29)38-40(32,35-27-18-9-3-10-19-27)36-28-20-11-4-12-21-28/h1-24H CH$LINK: CAS 57583-54-7 CH$LINK: INCHIKEY OWICEWMBIBPFAH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014115.txt b/BAFG/MSBNK-BAFG-CSL23111014115.txt index 95b8990cd8c..c2d50524c38 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014115.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014115.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)OP(=O)(OC2=CC=CC=C2)OC3=CC(=CC=C3)OP(=O)(OC4=CC=CC=C4)OC CH$IUPAC: InChI=1S/C30H24O8P2/c31-39(33-25-14-5-1-6-15-25,34-26-16-7-2-8-17-26)37-29-22-13-23-30(24-29)38-40(32,35-27-18-9-3-10-19-27)36-28-20-11-4-12-21-28/h1-24H CH$LINK: CAS 57583-54-7 CH$LINK: INCHIKEY OWICEWMBIBPFAH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014116.txt b/BAFG/MSBNK-BAFG-CSL23111014116.txt index df7e6635c32..d55ec1e2fc5 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014116.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014116.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)OP(=O)(OC2=CC=CC=C2)OC3=CC(=CC=C3)OP(=O)(OC4=CC=CC=C4)OC CH$IUPAC: InChI=1S/C30H24O8P2/c31-39(33-25-14-5-1-6-15-25,34-26-16-7-2-8-17-26)37-29-22-13-23-30(24-29)38-40(32,35-27-18-9-3-10-19-27)36-28-20-11-4-12-21-28/h1-24H CH$LINK: CAS 57583-54-7 CH$LINK: INCHIKEY OWICEWMBIBPFAH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014117.txt b/BAFG/MSBNK-BAFG-CSL23111014117.txt index ac529bbf07c..a81e08d86c2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014117.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014117.txt @@ -14,6 +14,7 @@ CH$SMILES: C(COP(=O)(O)O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F CH$IUPAC: InChI=1S/C10H6F17O4P/c11-3(12,1-2-31-32(28,29)30)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)9(23,24)10(25,26)27/h1-2H2,(H2,28,29,30) CH$LINK: CAS 57678-03-2 CH$LINK: INCHIKEY MIABSAQIFYEDJP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014118.txt b/BAFG/MSBNK-BAFG-CSL23111014118.txt index 36625193d8a..e1557c57699 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014118.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014118.txt @@ -14,6 +14,7 @@ CH$SMILES: C(COP(=O)(O)O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F CH$IUPAC: InChI=1S/C10H6F17O4P/c11-3(12,1-2-31-32(28,29)30)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)9(23,24)10(25,26)27/h1-2H2,(H2,28,29,30) CH$LINK: CAS 57678-03-2 CH$LINK: INCHIKEY MIABSAQIFYEDJP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014119.txt b/BAFG/MSBNK-BAFG-CSL23111014119.txt index 3b967e50e66..daba2d212ec 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014119.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014119.txt @@ -14,6 +14,7 @@ CH$SMILES: C(COP(=O)(O)O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F CH$IUPAC: InChI=1S/C10H6F17O4P/c11-3(12,1-2-31-32(28,29)30)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)9(23,24)10(25,26)27/h1-2H2,(H2,28,29,30) CH$LINK: CAS 57678-03-2 CH$LINK: INCHIKEY MIABSAQIFYEDJP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014120.txt b/BAFG/MSBNK-BAFG-CSL23111014120.txt index 01d98bc818a..3652a580d1c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014120.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014120.txt @@ -14,6 +14,7 @@ CH$SMILES: C(COP(=O)(O)O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F CH$IUPAC: InChI=1S/C10H6F17O4P/c11-3(12,1-2-31-32(28,29)30)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)9(23,24)10(25,26)27/h1-2H2,(H2,28,29,30) CH$LINK: CAS 57678-03-2 CH$LINK: INCHIKEY MIABSAQIFYEDJP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014121.txt b/BAFG/MSBNK-BAFG-CSL23111014121.txt index ee7fc91a5f1..7a1c24fcb50 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014121.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014121.txt @@ -14,6 +14,7 @@ CH$SMILES: C(COP(=O)(O)O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F CH$IUPAC: InChI=1S/C10H6F17O4P/c11-3(12,1-2-31-32(28,29)30)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)9(23,24)10(25,26)27/h1-2H2,(H2,28,29,30) CH$LINK: CAS 57678-03-2 CH$LINK: INCHIKEY MIABSAQIFYEDJP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014122.txt b/BAFG/MSBNK-BAFG-CSL23111014122.txt index 276bccb4e43..5fc2a45cf58 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014122.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014122.txt @@ -14,6 +14,7 @@ CH$SMILES: C(COP(=O)(O)O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F CH$IUPAC: InChI=1S/C10H6F17O4P/c11-3(12,1-2-31-32(28,29)30)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)9(23,24)10(25,26)27/h1-2H2,(H2,28,29,30) CH$LINK: CAS 57678-03-2 CH$LINK: INCHIKEY MIABSAQIFYEDJP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014123.txt b/BAFG/MSBNK-BAFG-CSL23111014123.txt index f2298665053..75ec9d40329 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014123.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014123.txt @@ -14,6 +14,7 @@ CH$SMILES: C(COP(=O)(O)O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F CH$IUPAC: InChI=1S/C10H6F17O4P/c11-3(12,1-2-31-32(28,29)30)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)9(23,24)10(25,26)27/h1-2H2,(H2,28,29,30) CH$LINK: CAS 57678-03-2 CH$LINK: INCHIKEY MIABSAQIFYEDJP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014124.txt b/BAFG/MSBNK-BAFG-CSL23111014124.txt index 6f405dc7503..f1e996e444d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014124.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014124.txt @@ -14,6 +14,7 @@ CH$SMILES: C(COP(=O)(O)O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F CH$IUPAC: InChI=1S/C10H6F17O4P/c11-3(12,1-2-31-32(28,29)30)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)9(23,24)10(25,26)27/h1-2H2,(H2,28,29,30) CH$LINK: CAS 57678-03-2 CH$LINK: INCHIKEY MIABSAQIFYEDJP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014125.txt b/BAFG/MSBNK-BAFG-CSL23111014125.txt index 3e693ed0584..b475c229558 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014125.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014125.txt @@ -14,6 +14,7 @@ CH$SMILES: C(COP(=O)(O)O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F CH$IUPAC: InChI=1S/C10H6F17O4P/c11-3(12,1-2-31-32(28,29)30)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)9(23,24)10(25,26)27/h1-2H2,(H2,28,29,30) CH$LINK: CAS 57678-03-2 CH$LINK: INCHIKEY MIABSAQIFYEDJP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014126.txt b/BAFG/MSBNK-BAFG-CSL23111014126.txt index af45cc5aa9b..7b8a0b8274d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014126.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014126.txt @@ -14,6 +14,7 @@ CH$SMILES: C(COP(=O)(O)O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F CH$IUPAC: InChI=1S/C10H6F17O4P/c11-3(12,1-2-31-32(28,29)30)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)9(23,24)10(25,26)27/h1-2H2,(H2,28,29,30) CH$LINK: CAS 57678-03-2 CH$LINK: INCHIKEY MIABSAQIFYEDJP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014127.txt b/BAFG/MSBNK-BAFG-CSL23111014127.txt index 101dc6432de..43c57dad1a2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014127.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014127.txt @@ -14,6 +14,7 @@ CH$SMILES: C(COP(=O)(O)O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F CH$IUPAC: InChI=1S/C10H6F17O4P/c11-3(12,1-2-31-32(28,29)30)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)9(23,24)10(25,26)27/h1-2H2,(H2,28,29,30) CH$LINK: CAS 57678-03-2 CH$LINK: INCHIKEY MIABSAQIFYEDJP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014128.txt b/BAFG/MSBNK-BAFG-CSL23111014128.txt index ef2f8b15154..bb3f9655aae 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014128.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014128.txt @@ -14,6 +14,7 @@ CH$SMILES: C(COP(=O)(O)O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F CH$IUPAC: InChI=1S/C10H6F17O4P/c11-3(12,1-2-31-32(28,29)30)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)9(23,24)10(25,26)27/h1-2H2,(H2,28,29,30) CH$LINK: CAS 57678-03-2 CH$LINK: INCHIKEY MIABSAQIFYEDJP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014129.txt b/BAFG/MSBNK-BAFG-CSL23111014129.txt index 97df85b47e3..5cd8eb33690 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014129.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014129.txt @@ -14,6 +14,7 @@ CH$SMILES: C(COP(=O)(O)O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F CH$IUPAC: InChI=1S/C10H6F17O4P/c11-3(12,1-2-31-32(28,29)30)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)9(23,24)10(25,26)27/h1-2H2,(H2,28,29,30) CH$LINK: CAS 57678-03-2 CH$LINK: INCHIKEY MIABSAQIFYEDJP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014130.txt b/BAFG/MSBNK-BAFG-CSL23111014130.txt index 8ceb39400e0..c586f85de29 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014130.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014130.txt @@ -14,6 +14,7 @@ CH$SMILES: C(COP(=O)(O)O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F CH$IUPAC: InChI=1S/C10H6F17O4P/c11-3(12,1-2-31-32(28,29)30)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)9(23,24)10(25,26)27/h1-2H2,(H2,28,29,30) CH$LINK: CAS 57678-03-2 CH$LINK: INCHIKEY MIABSAQIFYEDJP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014131.txt b/BAFG/MSBNK-BAFG-CSL23111014131.txt index 640a3744c5d..08b53b0d4ab 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014131.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014131.txt @@ -14,6 +14,7 @@ CH$SMILES: C(COP(=O)(O)O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F CH$IUPAC: InChI=1S/C10H6F17O4P/c11-3(12,1-2-31-32(28,29)30)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)9(23,24)10(25,26)27/h1-2H2,(H2,28,29,30) CH$LINK: CAS 57678-03-2 CH$LINK: INCHIKEY MIABSAQIFYEDJP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014132.txt b/BAFG/MSBNK-BAFG-CSL23111014132.txt index 22a171d80f2..eaecaba543d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014132.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014132.txt @@ -14,6 +14,7 @@ CH$SMILES: C(COP(=O)(O)O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F CH$IUPAC: InChI=1S/C10H6F17O4P/c11-3(12,1-2-31-32(28,29)30)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)9(23,24)10(25,26)27/h1-2H2,(H2,28,29,30) CH$LINK: CAS 57678-03-2 CH$LINK: INCHIKEY MIABSAQIFYEDJP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014133.txt b/BAFG/MSBNK-BAFG-CSL23111014133.txt index 4206a47bfe1..0f70ee01de1 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014133.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014133.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC CH$IUPAC: InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 CH$LINK: CAS 78-51-3 CH$LINK: INCHIKEY WTLBZVNBAKMVDP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014134.txt b/BAFG/MSBNK-BAFG-CSL23111014134.txt index bc8561b63f6..019ad63ee2f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014134.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014134.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC CH$IUPAC: InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 CH$LINK: CAS 78-51-3 CH$LINK: INCHIKEY WTLBZVNBAKMVDP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014135.txt b/BAFG/MSBNK-BAFG-CSL23111014135.txt index 9f50b3f999c..30322b440ca 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014135.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014135.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC CH$IUPAC: InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 CH$LINK: CAS 78-51-3 CH$LINK: INCHIKEY WTLBZVNBAKMVDP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014136.txt b/BAFG/MSBNK-BAFG-CSL23111014136.txt index edc29da6806..9a4ddf6df66 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014136.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014136.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC CH$IUPAC: InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 CH$LINK: CAS 78-51-3 CH$LINK: INCHIKEY WTLBZVNBAKMVDP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014137.txt b/BAFG/MSBNK-BAFG-CSL23111014137.txt index 0bb943663e6..bd5fc29c4f8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014137.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014137.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC CH$IUPAC: InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 CH$LINK: CAS 78-51-3 CH$LINK: INCHIKEY WTLBZVNBAKMVDP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014138.txt b/BAFG/MSBNK-BAFG-CSL23111014138.txt index 41101d24471..02095958eaa 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014138.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014138.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC CH$IUPAC: InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 CH$LINK: CAS 78-51-3 CH$LINK: INCHIKEY WTLBZVNBAKMVDP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014139.txt b/BAFG/MSBNK-BAFG-CSL23111014139.txt index 5226b0320d0..eac258b7cd2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014139.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014139.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC CH$IUPAC: InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 CH$LINK: CAS 78-51-3 CH$LINK: INCHIKEY WTLBZVNBAKMVDP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014140.txt b/BAFG/MSBNK-BAFG-CSL23111014140.txt index 7ab7352001f..940b26920d2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014140.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014140.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC CH$IUPAC: InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 CH$LINK: CAS 78-51-3 CH$LINK: INCHIKEY WTLBZVNBAKMVDP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014141.txt b/BAFG/MSBNK-BAFG-CSL23111014141.txt index 709a70d5008..55ff405bf76 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014141.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014141.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC CH$IUPAC: InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 CH$LINK: CAS 78-51-3 CH$LINK: INCHIKEY WTLBZVNBAKMVDP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014142.txt b/BAFG/MSBNK-BAFG-CSL23111014142.txt index 8a2ee2f220c..177f7891e29 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014142.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014142.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC CH$IUPAC: InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 CH$LINK: CAS 78-51-3 CH$LINK: INCHIKEY WTLBZVNBAKMVDP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014143.txt b/BAFG/MSBNK-BAFG-CSL23111014143.txt index 1c4f04f853a..f98d50c4e12 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014143.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014143.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC CH$IUPAC: InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 CH$LINK: CAS 78-51-3 CH$LINK: INCHIKEY WTLBZVNBAKMVDP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014144.txt b/BAFG/MSBNK-BAFG-CSL23111014144.txt index 5c6cf6701ac..e0f691758e3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014144.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014144.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC CH$IUPAC: InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 CH$LINK: CAS 78-51-3 CH$LINK: INCHIKEY WTLBZVNBAKMVDP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014145.txt b/BAFG/MSBNK-BAFG-CSL23111014145.txt index febadb01195..8e664d1674c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014145.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014145.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC CH$IUPAC: InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 CH$LINK: CAS 78-51-3 CH$LINK: INCHIKEY WTLBZVNBAKMVDP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014146.txt b/BAFG/MSBNK-BAFG-CSL23111014146.txt index b9e91dde474..0328d114f55 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014146.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014146.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC CH$IUPAC: InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 CH$LINK: CAS 78-51-3 CH$LINK: INCHIKEY WTLBZVNBAKMVDP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014147.txt b/BAFG/MSBNK-BAFG-CSL23111014147.txt index 1377a3a08e3..fa8fde5a7cb 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014147.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014147.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC CH$IUPAC: InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 CH$LINK: CAS 78-51-3 CH$LINK: INCHIKEY WTLBZVNBAKMVDP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014148.txt b/BAFG/MSBNK-BAFG-CSL23111014148.txt index 75775236c15..aff5366dae1 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014148.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014148.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC CH$IUPAC: InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 CH$LINK: CAS 78-51-3 CH$LINK: INCHIKEY WTLBZVNBAKMVDP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014149.txt b/BAFG/MSBNK-BAFG-CSL23111014149.txt index 3d09160858e..c188446e6d4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014149.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014149.txt @@ -15,6 +15,7 @@ CH$SMILES: C(CCl)OP(=O)(OCCCl)OCCCl CH$IUPAC: InChI=1S/C6H12Cl3O4P/c7-1-4-11-14(10,12-5-2-8)13-6-3-9/h1-6H2 CH$LINK: CAS 115-96-8 CH$LINK: INCHIKEY HQUQLFOMPYWACS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014150.txt b/BAFG/MSBNK-BAFG-CSL23111014150.txt index a3c7900ff1b..4de8a9a0a1e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014150.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014150.txt @@ -15,6 +15,7 @@ CH$SMILES: C(CCl)OP(=O)(OCCCl)OCCCl CH$IUPAC: InChI=1S/C6H12Cl3O4P/c7-1-4-11-14(10,12-5-2-8)13-6-3-9/h1-6H2 CH$LINK: CAS 115-96-8 CH$LINK: INCHIKEY HQUQLFOMPYWACS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014151.txt b/BAFG/MSBNK-BAFG-CSL23111014151.txt index 53cc0c91149..86bd34b584a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014151.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014151.txt @@ -15,6 +15,7 @@ CH$SMILES: C(CCl)OP(=O)(OCCCl)OCCCl CH$IUPAC: InChI=1S/C6H12Cl3O4P/c7-1-4-11-14(10,12-5-2-8)13-6-3-9/h1-6H2 CH$LINK: CAS 115-96-8 CH$LINK: INCHIKEY HQUQLFOMPYWACS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014152.txt b/BAFG/MSBNK-BAFG-CSL23111014152.txt index b3b449372f3..d06a47102bf 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014152.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014152.txt @@ -15,6 +15,7 @@ CH$SMILES: C(CCl)OP(=O)(OCCCl)OCCCl CH$IUPAC: InChI=1S/C6H12Cl3O4P/c7-1-4-11-14(10,12-5-2-8)13-6-3-9/h1-6H2 CH$LINK: CAS 115-96-8 CH$LINK: INCHIKEY HQUQLFOMPYWACS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014153.txt b/BAFG/MSBNK-BAFG-CSL23111014153.txt index 9ae715f48d7..b2e644c8ee5 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014153.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014153.txt @@ -15,6 +15,7 @@ CH$SMILES: C(CCl)OP(=O)(OCCCl)OCCCl CH$IUPAC: InChI=1S/C6H12Cl3O4P/c7-1-4-11-14(10,12-5-2-8)13-6-3-9/h1-6H2 CH$LINK: CAS 115-96-8 CH$LINK: INCHIKEY HQUQLFOMPYWACS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014154.txt b/BAFG/MSBNK-BAFG-CSL23111014154.txt index 338adf21187..ff62d25ea8a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014154.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014154.txt @@ -15,6 +15,7 @@ CH$SMILES: C(CCl)OP(=O)(OCCCl)OCCCl CH$IUPAC: InChI=1S/C6H12Cl3O4P/c7-1-4-11-14(10,12-5-2-8)13-6-3-9/h1-6H2 CH$LINK: CAS 115-96-8 CH$LINK: INCHIKEY HQUQLFOMPYWACS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014155.txt b/BAFG/MSBNK-BAFG-CSL23111014155.txt index d1d2e598120..c7232193f09 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014155.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014155.txt @@ -15,6 +15,7 @@ CH$SMILES: C(CCl)OP(=O)(OCCCl)OCCCl CH$IUPAC: InChI=1S/C6H12Cl3O4P/c7-1-4-11-14(10,12-5-2-8)13-6-3-9/h1-6H2 CH$LINK: CAS 115-96-8 CH$LINK: INCHIKEY HQUQLFOMPYWACS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014156.txt b/BAFG/MSBNK-BAFG-CSL23111014156.txt index 02e8f534b6f..2c2bef81a82 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014156.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014156.txt @@ -15,6 +15,7 @@ CH$SMILES: C(CCl)OP(=O)(OCCCl)OCCCl CH$IUPAC: InChI=1S/C6H12Cl3O4P/c7-1-4-11-14(10,12-5-2-8)13-6-3-9/h1-6H2 CH$LINK: CAS 115-96-8 CH$LINK: INCHIKEY HQUQLFOMPYWACS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014157.txt b/BAFG/MSBNK-BAFG-CSL23111014157.txt index 4d24f170361..ac78f439e5a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014157.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014157.txt @@ -15,6 +15,7 @@ CH$SMILES: C(CCl)OP(=O)(OCCCl)OCCCl CH$IUPAC: InChI=1S/C6H12Cl3O4P/c7-1-4-11-14(10,12-5-2-8)13-6-3-9/h1-6H2 CH$LINK: CAS 115-96-8 CH$LINK: INCHIKEY HQUQLFOMPYWACS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014158.txt b/BAFG/MSBNK-BAFG-CSL23111014158.txt index 5e8c99f3abe..66b3f21dfda 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014158.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014158.txt @@ -15,6 +15,7 @@ CH$SMILES: C(CCl)OP(=O)(OCCCl)OCCCl CH$IUPAC: InChI=1S/C6H12Cl3O4P/c7-1-4-11-14(10,12-5-2-8)13-6-3-9/h1-6H2 CH$LINK: CAS 115-96-8 CH$LINK: INCHIKEY HQUQLFOMPYWACS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014159.txt b/BAFG/MSBNK-BAFG-CSL23111014159.txt index f591c01f17f..67dee94d669 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014159.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014159.txt @@ -15,6 +15,7 @@ CH$SMILES: C(CCl)OP(=O)(OCCCl)OCCCl CH$IUPAC: InChI=1S/C6H12Cl3O4P/c7-1-4-11-14(10,12-5-2-8)13-6-3-9/h1-6H2 CH$LINK: CAS 115-96-8 CH$LINK: INCHIKEY HQUQLFOMPYWACS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014160.txt b/BAFG/MSBNK-BAFG-CSL23111014160.txt index d03a32fab05..32037474b91 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014160.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014160.txt @@ -15,6 +15,7 @@ CH$SMILES: C(CCl)OP(=O)(OCCCl)OCCCl CH$IUPAC: InChI=1S/C6H12Cl3O4P/c7-1-4-11-14(10,12-5-2-8)13-6-3-9/h1-6H2 CH$LINK: CAS 115-96-8 CH$LINK: INCHIKEY HQUQLFOMPYWACS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014161.txt b/BAFG/MSBNK-BAFG-CSL23111014161.txt index a3a8331ae89..a8276baa13a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014161.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014161.txt @@ -15,6 +15,7 @@ CH$SMILES: C(CCl)OP(=O)(OCCCl)OCCCl CH$IUPAC: InChI=1S/C6H12Cl3O4P/c7-1-4-11-14(10,12-5-2-8)13-6-3-9/h1-6H2 CH$LINK: CAS 115-96-8 CH$LINK: INCHIKEY HQUQLFOMPYWACS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014162.txt b/BAFG/MSBNK-BAFG-CSL23111014162.txt index 49d0c512262..64d92a89da9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014162.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014162.txt @@ -15,6 +15,7 @@ CH$SMILES: C(CCl)OP(=O)(OCCCl)OCCCl CH$IUPAC: InChI=1S/C6H12Cl3O4P/c7-1-4-11-14(10,12-5-2-8)13-6-3-9/h1-6H2 CH$LINK: CAS 115-96-8 CH$LINK: INCHIKEY HQUQLFOMPYWACS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014163.txt b/BAFG/MSBNK-BAFG-CSL23111014163.txt index 12e613e3320..8e3e7115b45 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014163.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014163.txt @@ -15,6 +15,7 @@ CH$SMILES: C(CCl)OP(=O)(OCCCl)OCCCl CH$IUPAC: InChI=1S/C6H12Cl3O4P/c7-1-4-11-14(10,12-5-2-8)13-6-3-9/h1-6H2 CH$LINK: CAS 115-96-8 CH$LINK: INCHIKEY HQUQLFOMPYWACS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014164.txt b/BAFG/MSBNK-BAFG-CSL23111014164.txt index b3d58032d27..9481a95f585 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014164.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014164.txt @@ -15,6 +15,7 @@ CH$SMILES: C(CCl)OP(=O)(OCCCl)OCCCl CH$IUPAC: InChI=1S/C6H12Cl3O4P/c7-1-4-11-14(10,12-5-2-8)13-6-3-9/h1-6H2 CH$LINK: CAS 115-96-8 CH$LINK: INCHIKEY HQUQLFOMPYWACS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014179.txt b/BAFG/MSBNK-BAFG-CSL23111014179.txt index 2e1b8237305..57a61230052 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014179.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014179.txt @@ -15,6 +15,7 @@ CH$SMILES: C(C(CCl)OP(=O)(OC(CCl)CCl)OC(CCl)CCl)Cl CH$IUPAC: InChI=1S/C9H15Cl6O4P/c10-1-7(2-11)17-20(16,18-8(3-12)4-13)19-9(5-14)6-15/h7-9H,1-6H2 CH$LINK: CAS 13674-87-8 CH$LINK: INCHIKEY ASLWPAWFJZFCKF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014180.txt b/BAFG/MSBNK-BAFG-CSL23111014180.txt index 792ebfa8882..81780a034ab 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014180.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014180.txt @@ -14,6 +14,7 @@ CH$SMILES: CCC[N+]1=CC=CC(=C1)C CH$IUPAC: InChI=1S/C9H14N/c1-3-6-10-7-4-5-9(2)8-10/h4-5,7-8H,3,6H2,1-2H3/q+1 CH$LINK: CAS 817575-06-7 CH$LINK: INCHIKEY OBBLBTCBHPSIMJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004152; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Methylpyridines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014181.txt b/BAFG/MSBNK-BAFG-CSL23111014181.txt index 2752f6c92a1..92173008871 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014181.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014181.txt @@ -14,6 +14,7 @@ CH$SMILES: CCC[N+]1=CC=CC(=C1)C CH$IUPAC: InChI=1S/C9H14N/c1-3-6-10-7-4-5-9(2)8-10/h4-5,7-8H,3,6H2,1-2H3/q+1 CH$LINK: CAS 817575-06-7 CH$LINK: INCHIKEY OBBLBTCBHPSIMJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004152; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Methylpyridines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014182.txt b/BAFG/MSBNK-BAFG-CSL23111014182.txt index 4e0167988f5..63d3703ae3a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014182.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014182.txt @@ -14,6 +14,7 @@ CH$SMILES: CCC[N+]1=CC=CC(=C1)C CH$IUPAC: InChI=1S/C9H14N/c1-3-6-10-7-4-5-9(2)8-10/h4-5,7-8H,3,6H2,1-2H3/q+1 CH$LINK: CAS 817575-06-7 CH$LINK: INCHIKEY OBBLBTCBHPSIMJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004152; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Methylpyridines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014183.txt b/BAFG/MSBNK-BAFG-CSL23111014183.txt index aec80fc5910..4ae2c02541e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014183.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014183.txt @@ -14,6 +14,7 @@ CH$SMILES: CCC[N+]1=CC=CC(=C1)C CH$IUPAC: InChI=1S/C9H14N/c1-3-6-10-7-4-5-9(2)8-10/h4-5,7-8H,3,6H2,1-2H3/q+1 CH$LINK: CAS 817575-06-7 CH$LINK: INCHIKEY OBBLBTCBHPSIMJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004152; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Methylpyridines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014184.txt b/BAFG/MSBNK-BAFG-CSL23111014184.txt index dc6f45ac9dc..e1e6dfb4994 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014184.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014184.txt @@ -14,6 +14,7 @@ CH$SMILES: CCC[N+]1=CC=CC(=C1)C CH$IUPAC: InChI=1S/C9H14N/c1-3-6-10-7-4-5-9(2)8-10/h4-5,7-8H,3,6H2,1-2H3/q+1 CH$LINK: CAS 817575-06-7 CH$LINK: INCHIKEY OBBLBTCBHPSIMJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004152; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Methylpyridines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014185.txt b/BAFG/MSBNK-BAFG-CSL23111014185.txt index fc3100a93b3..c3f7a6b1a9e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014185.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014185.txt @@ -14,6 +14,7 @@ CH$SMILES: CCC[N+]1=CC=CC(=C1)C CH$IUPAC: InChI=1S/C9H14N/c1-3-6-10-7-4-5-9(2)8-10/h4-5,7-8H,3,6H2,1-2H3/q+1 CH$LINK: CAS 817575-06-7 CH$LINK: INCHIKEY OBBLBTCBHPSIMJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004152; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Methylpyridines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014186.txt b/BAFG/MSBNK-BAFG-CSL23111014186.txt index fb935999438..2f4f254e9eb 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014186.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014186.txt @@ -14,6 +14,7 @@ CH$SMILES: CCC[N+]1=CC=CC(=C1)C CH$IUPAC: InChI=1S/C9H14N/c1-3-6-10-7-4-5-9(2)8-10/h4-5,7-8H,3,6H2,1-2H3/q+1 CH$LINK: CAS 817575-06-7 CH$LINK: INCHIKEY OBBLBTCBHPSIMJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004152; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Methylpyridines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014187.txt b/BAFG/MSBNK-BAFG-CSL23111014187.txt index 01a3d4780d7..d7d9440fb7f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014187.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014187.txt @@ -14,6 +14,7 @@ CH$SMILES: CCC[N+]1=CC=CC(=C1)C CH$IUPAC: InChI=1S/C9H14N/c1-3-6-10-7-4-5-9(2)8-10/h4-5,7-8H,3,6H2,1-2H3/q+1 CH$LINK: CAS 817575-06-7 CH$LINK: INCHIKEY OBBLBTCBHPSIMJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004152; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Methylpyridines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014188.txt b/BAFG/MSBNK-BAFG-CSL23111014188.txt index 3f92838b648..b588476a58c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014188.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014188.txt @@ -14,6 +14,7 @@ CH$SMILES: CCC[N+]1=CC=CC(=C1)C CH$IUPAC: InChI=1S/C9H14N/c1-3-6-10-7-4-5-9(2)8-10/h4-5,7-8H,3,6H2,1-2H3/q+1 CH$LINK: CAS 817575-06-7 CH$LINK: INCHIKEY OBBLBTCBHPSIMJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004152; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Methylpyridines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014189.txt b/BAFG/MSBNK-BAFG-CSL23111014189.txt index a704749d506..abe36c14789 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014189.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014189.txt @@ -14,6 +14,7 @@ CH$SMILES: CCC[N+]1=CC=CC(=C1)C CH$IUPAC: InChI=1S/C9H14N/c1-3-6-10-7-4-5-9(2)8-10/h4-5,7-8H,3,6H2,1-2H3/q+1 CH$LINK: CAS 817575-06-7 CH$LINK: INCHIKEY OBBLBTCBHPSIMJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004152; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Methylpyridines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014190.txt b/BAFG/MSBNK-BAFG-CSL23111014190.txt index 52f64f6d346..91e7f3bb8bf 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014190.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014190.txt @@ -14,6 +14,7 @@ CH$SMILES: CCC[N+]1=CC=CC(=C1)C CH$IUPAC: InChI=1S/C9H14N/c1-3-6-10-7-4-5-9(2)8-10/h4-5,7-8H,3,6H2,1-2H3/q+1 CH$LINK: CAS 817575-06-7 CH$LINK: INCHIKEY OBBLBTCBHPSIMJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004152; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Methylpyridines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014191.txt b/BAFG/MSBNK-BAFG-CSL23111014191.txt index 780a8f4bddf..b16fba17066 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014191.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014191.txt @@ -14,6 +14,7 @@ CH$SMILES: CCC[N+]1=CC=CC(=C1)C CH$IUPAC: InChI=1S/C9H14N/c1-3-6-10-7-4-5-9(2)8-10/h4-5,7-8H,3,6H2,1-2H3/q+1 CH$LINK: CAS 817575-06-7 CH$LINK: INCHIKEY OBBLBTCBHPSIMJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004152; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Methylpyridines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014192.txt b/BAFG/MSBNK-BAFG-CSL23111014192.txt index f2339a97c12..04d0ad47976 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014192.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014192.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1C=CC=C(C(=O)NC2=C(C3=C(C4=C(C(=C3O)C)OC(C4=O)(OC=CC(C(C(C(C(C(C1O) CH$IUPAC: InChI=1S/C43H51N3O11/c1-19-14-16-46-28(18-19)44-32-29-30-37(50)25(7)40-31(29)41(52)43(9,57-40)55-17-15-27(54-10)22(4)39(56-26(8)47)24(6)36(49)23(5)35(48)20(2)12-11-13-21(3)42(53)45-33(34(32)46)38(30)51/h11-18,20,22-24,27,35-36,39,48-51H,1-10H3,(H,45,53) CH$LINK: CAS 80621-81-4 CH$LINK: INCHIKEY NZCRJKRKKOLAOJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000064; Organic compounds; Phenylpropanoids and polyketides; Macrolactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014193.txt b/BAFG/MSBNK-BAFG-CSL23111014193.txt index 2dbe2cda96f..d9c62ff8ad8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014193.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014193.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1C=CC=C(C(=O)NC2=C(C3=C(C4=C(C(=C3O)C)OC(C4=O)(OC=CC(C(C(C(C(C(C1O) CH$IUPAC: InChI=1S/C43H51N3O11/c1-19-14-16-46-28(18-19)44-32-29-30-37(50)25(7)40-31(29)41(52)43(9,57-40)55-17-15-27(54-10)22(4)39(56-26(8)47)24(6)36(49)23(5)35(48)20(2)12-11-13-21(3)42(53)45-33(34(32)46)38(30)51/h11-18,20,22-24,27,35-36,39,48-51H,1-10H3,(H,45,53) CH$LINK: CAS 80621-81-4 CH$LINK: INCHIKEY NZCRJKRKKOLAOJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000064; Organic compounds; Phenylpropanoids and polyketides; Macrolactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014194.txt b/BAFG/MSBNK-BAFG-CSL23111014194.txt index 08dab560edc..2092c1f4c9c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014194.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014194.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1C=CC=C(C(=O)NC2=C(C3=C(C4=C(C(=C3O)C)OC(C4=O)(OC=CC(C(C(C(C(C(C1O) CH$IUPAC: InChI=1S/C43H51N3O11/c1-19-14-16-46-28(18-19)44-32-29-30-37(50)25(7)40-31(29)41(52)43(9,57-40)55-17-15-27(54-10)22(4)39(56-26(8)47)24(6)36(49)23(5)35(48)20(2)12-11-13-21(3)42(53)45-33(34(32)46)38(30)51/h11-18,20,22-24,27,35-36,39,48-51H,1-10H3,(H,45,53) CH$LINK: CAS 80621-81-4 CH$LINK: INCHIKEY NZCRJKRKKOLAOJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000064; Organic compounds; Phenylpropanoids and polyketides; Macrolactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014195.txt b/BAFG/MSBNK-BAFG-CSL23111014195.txt index 315af75ecff..cd3bf6aeb6c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014195.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014195.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1C=CC=C(C(=O)NC2=C(C3=C(C4=C(C(=C3O)C)OC(C4=O)(OC=CC(C(C(C(C(C(C1O) CH$IUPAC: InChI=1S/C43H51N3O11/c1-19-14-16-46-28(18-19)44-32-29-30-37(50)25(7)40-31(29)41(52)43(9,57-40)55-17-15-27(54-10)22(4)39(56-26(8)47)24(6)36(49)23(5)35(48)20(2)12-11-13-21(3)42(53)45-33(34(32)46)38(30)51/h11-18,20,22-24,27,35-36,39,48-51H,1-10H3,(H,45,53) CH$LINK: CAS 80621-81-4 CH$LINK: INCHIKEY NZCRJKRKKOLAOJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000064; Organic compounds; Phenylpropanoids and polyketides; Macrolactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014196.txt b/BAFG/MSBNK-BAFG-CSL23111014196.txt index 7491ab0251c..365bef746d7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014196.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014196.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1C=CC=C(C(=O)NC2=C(C3=C(C4=C(C(=C3O)C)OC(C4=O)(OC=CC(C(C(C(C(C(C1O) CH$IUPAC: InChI=1S/C43H51N3O11/c1-19-14-16-46-28(18-19)44-32-29-30-37(50)25(7)40-31(29)41(52)43(9,57-40)55-17-15-27(54-10)22(4)39(56-26(8)47)24(6)36(49)23(5)35(48)20(2)12-11-13-21(3)42(53)45-33(34(32)46)38(30)51/h11-18,20,22-24,27,35-36,39,48-51H,1-10H3,(H,45,53) CH$LINK: CAS 80621-81-4 CH$LINK: INCHIKEY NZCRJKRKKOLAOJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000064; Organic compounds; Phenylpropanoids and polyketides; Macrolactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014197.txt b/BAFG/MSBNK-BAFG-CSL23111014197.txt index edc5b615e8d..84752a3ab00 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014197.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014197.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1C=CC=C(C(=O)NC2=C(C3=C(C4=C(C(=C3O)C)OC(C4=O)(OC=CC(C(C(C(C(C(C1O) CH$IUPAC: InChI=1S/C43H51N3O11/c1-19-14-16-46-28(18-19)44-32-29-30-37(50)25(7)40-31(29)41(52)43(9,57-40)55-17-15-27(54-10)22(4)39(56-26(8)47)24(6)36(49)23(5)35(48)20(2)12-11-13-21(3)42(53)45-33(34(32)46)38(30)51/h11-18,20,22-24,27,35-36,39,48-51H,1-10H3,(H,45,53) CH$LINK: CAS 80621-81-4 CH$LINK: INCHIKEY NZCRJKRKKOLAOJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000064; Organic compounds; Phenylpropanoids and polyketides; Macrolactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014198.txt b/BAFG/MSBNK-BAFG-CSL23111014198.txt index 236eab4a0c3..47a9380d62b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014198.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014198.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1C=CC=C(C(=O)NC2=C(C3=C(C4=C(C(=C3O)C)OC(C4=O)(OC=CC(C(C(C(C(C(C1O) CH$IUPAC: InChI=1S/C43H51N3O11/c1-19-14-16-46-28(18-19)44-32-29-30-37(50)25(7)40-31(29)41(52)43(9,57-40)55-17-15-27(54-10)22(4)39(56-26(8)47)24(6)36(49)23(5)35(48)20(2)12-11-13-21(3)42(53)45-33(34(32)46)38(30)51/h11-18,20,22-24,27,35-36,39,48-51H,1-10H3,(H,45,53) CH$LINK: CAS 80621-81-4 CH$LINK: INCHIKEY NZCRJKRKKOLAOJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000064; Organic compounds; Phenylpropanoids and polyketides; Macrolactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014199.txt b/BAFG/MSBNK-BAFG-CSL23111014199.txt index 29946aa0ddc..bc264da3bf0 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014199.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014199.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1C=CC=C(C(=O)NC2=C(C3=C(C4=C(C(=C3O)C)OC(C4=O)(OC=CC(C(C(C(C(C(C1O) CH$IUPAC: InChI=1S/C43H51N3O11/c1-19-14-16-46-28(18-19)44-32-29-30-37(50)25(7)40-31(29)41(52)43(9,57-40)55-17-15-27(54-10)22(4)39(56-26(8)47)24(6)36(49)23(5)35(48)20(2)12-11-13-21(3)42(53)45-33(34(32)46)38(30)51/h11-18,20,22-24,27,35-36,39,48-51H,1-10H3,(H,45,53) CH$LINK: CAS 80621-81-4 CH$LINK: INCHIKEY NZCRJKRKKOLAOJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000064; Organic compounds; Phenylpropanoids and polyketides; Macrolactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014200.txt b/BAFG/MSBNK-BAFG-CSL23111014200.txt index 45674cd50be..1b969677317 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014200.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014200.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1C=CC=C(C(=O)NC2=C(C3=C(C4=C(C(=C3O)C)OC(C4=O)(OC=CC(C(C(C(C(C(C1O) CH$IUPAC: InChI=1S/C43H51N3O11/c1-19-14-16-46-28(18-19)44-32-29-30-37(50)25(7)40-31(29)41(52)43(9,57-40)55-17-15-27(54-10)22(4)39(56-26(8)47)24(6)36(49)23(5)35(48)20(2)12-11-13-21(3)42(53)45-33(34(32)46)38(30)51/h11-18,20,22-24,27,35-36,39,48-51H,1-10H3,(H,45,53) CH$LINK: CAS 80621-81-4 CH$LINK: INCHIKEY NZCRJKRKKOLAOJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000064; Organic compounds; Phenylpropanoids and polyketides; Macrolactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014201.txt b/BAFG/MSBNK-BAFG-CSL23111014201.txt index ae22ddf59c4..6b64246045d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014201.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014201.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1C=CC=C(C(=O)NC2=C(C3=C(C4=C(C(=C3O)C)OC(C4=O)(OC=CC(C(C(C(C(C(C1O) CH$IUPAC: InChI=1S/C43H51N3O11/c1-19-14-16-46-28(18-19)44-32-29-30-37(50)25(7)40-31(29)41(52)43(9,57-40)55-17-15-27(54-10)22(4)39(56-26(8)47)24(6)36(49)23(5)35(48)20(2)12-11-13-21(3)42(53)45-33(34(32)46)38(30)51/h11-18,20,22-24,27,35-36,39,48-51H,1-10H3,(H,45,53) CH$LINK: CAS 80621-81-4 CH$LINK: INCHIKEY NZCRJKRKKOLAOJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000064; Organic compounds; Phenylpropanoids and polyketides; Macrolactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014202.txt b/BAFG/MSBNK-BAFG-CSL23111014202.txt index a1bbfc68e26..a092f1f918f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014202.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014202.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1C=CC=C(C(=O)NC2=C(C3=C(C4=C(C(=C3O)C)OC(C4=O)(OC=CC(C(C(C(C(C(C1O) CH$IUPAC: InChI=1S/C43H51N3O11/c1-19-14-16-46-28(18-19)44-32-29-30-37(50)25(7)40-31(29)41(52)43(9,57-40)55-17-15-27(54-10)22(4)39(56-26(8)47)24(6)36(49)23(5)35(48)20(2)12-11-13-21(3)42(53)45-33(34(32)46)38(30)51/h11-18,20,22-24,27,35-36,39,48-51H,1-10H3,(H,45,53) CH$LINK: CAS 80621-81-4 CH$LINK: INCHIKEY NZCRJKRKKOLAOJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000064; Organic compounds; Phenylpropanoids and polyketides; Macrolactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014203.txt b/BAFG/MSBNK-BAFG-CSL23111014203.txt index df24322c71b..e71ac88ccc9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014203.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014203.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1C=CC=C(C(=O)NC2=C(C3=C(C4=C(C(=C3O)C)OC(C4=O)(OC=CC(C(C(C(C(C(C1O) CH$IUPAC: InChI=1S/C43H51N3O11/c1-19-14-16-46-28(18-19)44-32-29-30-37(50)25(7)40-31(29)41(52)43(9,57-40)55-17-15-27(54-10)22(4)39(56-26(8)47)24(6)36(49)23(5)35(48)20(2)12-11-13-21(3)42(53)45-33(34(32)46)38(30)51/h11-18,20,22-24,27,35-36,39,48-51H,1-10H3,(H,45,53) CH$LINK: CAS 80621-81-4 CH$LINK: INCHIKEY NZCRJKRKKOLAOJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000064; Organic compounds; Phenylpropanoids and polyketides; Macrolactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014204.txt b/BAFG/MSBNK-BAFG-CSL23111014204.txt index 9a40ba49022..b39b219db5e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014204.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014204.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1C=CC=C(C(=O)NC2=C(C3=C(C4=C(C(=C3O)C)OC(C4=O)(OC=CC(C(C(C(C(C(C1O) CH$IUPAC: InChI=1S/C43H51N3O11/c1-19-14-16-46-28(18-19)44-32-29-30-37(50)25(7)40-31(29)41(52)43(9,57-40)55-17-15-27(54-10)22(4)39(56-26(8)47)24(6)36(49)23(5)35(48)20(2)12-11-13-21(3)42(53)45-33(34(32)46)38(30)51/h11-18,20,22-24,27,35-36,39,48-51H,1-10H3,(H,45,53) CH$LINK: CAS 80621-81-4 CH$LINK: INCHIKEY NZCRJKRKKOLAOJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000064; Organic compounds; Phenylpropanoids and polyketides; Macrolactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014205.txt b/BAFG/MSBNK-BAFG-CSL23111014205.txt index 923141d917c..a48cd99786a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014205.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014205.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1C=CC=C(C(=O)NC2=C(C3=C(C4=C(C(=C3O)C)OC(C4=O)(OC=CC(C(C(C(C(C(C1O) CH$IUPAC: InChI=1S/C43H51N3O11/c1-19-14-16-46-28(18-19)44-32-29-30-37(50)25(7)40-31(29)41(52)43(9,57-40)55-17-15-27(54-10)22(4)39(56-26(8)47)24(6)36(49)23(5)35(48)20(2)12-11-13-21(3)42(53)45-33(34(32)46)38(30)51/h11-18,20,22-24,27,35-36,39,48-51H,1-10H3,(H,45,53) CH$LINK: CAS 80621-81-4 CH$LINK: INCHIKEY NZCRJKRKKOLAOJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000064; Organic compounds; Phenylpropanoids and polyketides; Macrolactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014206.txt b/BAFG/MSBNK-BAFG-CSL23111014206.txt index 641e0f11c96..5f2e5e66916 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014206.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014206.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1C=CC=C(C(=O)NC2=C(C3=C(C4=C(C(=C3O)C)OC(C4=O)(OC=CC(C(C(C(C(C(C1O) CH$IUPAC: InChI=1S/C43H51N3O11/c1-19-14-16-46-28(18-19)44-32-29-30-37(50)25(7)40-31(29)41(52)43(9,57-40)55-17-15-27(54-10)22(4)39(56-26(8)47)24(6)36(49)23(5)35(48)20(2)12-11-13-21(3)42(53)45-33(34(32)46)38(30)51/h11-18,20,22-24,27,35-36,39,48-51H,1-10H3,(H,45,53) CH$LINK: CAS 80621-81-4 CH$LINK: INCHIKEY NZCRJKRKKOLAOJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000064; Organic compounds; Phenylpropanoids and polyketides; Macrolactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014207.txt b/BAFG/MSBNK-BAFG-CSL23111014207.txt index 291d8ae7bf3..aed09ab4d81 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014207.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014207.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1C=CC=C(C(=O)NC2=C(C3=C(C4=C(C(=C3O)C)OC(C4=O)(OC=CC(C(C(C(C(C(C1O) CH$IUPAC: InChI=1S/C43H51N3O11/c1-19-14-16-46-28(18-19)44-32-29-30-37(50)25(7)40-31(29)41(52)43(9,57-40)55-17-15-27(54-10)22(4)39(56-26(8)47)24(6)36(49)23(5)35(48)20(2)12-11-13-21(3)42(53)45-33(34(32)46)38(30)51/h11-18,20,22-24,27,35-36,39,48-51H,1-10H3,(H,45,53) CH$LINK: CAS 80621-81-4 CH$LINK: INCHIKEY NZCRJKRKKOLAOJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000064; Organic compounds; Phenylpropanoids and polyketides; Macrolactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014208.txt b/BAFG/MSBNK-BAFG-CSL23111014208.txt index 25ca2dee78e..b5c788f3748 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014208.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014208.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C(=NOC(=O)NC)C)SC CH$IUPAC: InChI=1S/C7H14N2O2S/c1-5(6(2)12-4)9-11-7(10)8-3/h6H,1-4H3,(H,8,10) CH$LINK: CAS 34681-10-2 CH$LINK: INCHIKEY SFNPDDSJBGRXLW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004752; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Oxime carbamates AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014209.txt b/BAFG/MSBNK-BAFG-CSL23111014209.txt index 40b8b7f1332..65c0c10b27c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014209.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014209.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C(=NOC(=O)NC)C)SC CH$IUPAC: InChI=1S/C7H14N2O2S/c1-5(6(2)12-4)9-11-7(10)8-3/h6H,1-4H3,(H,8,10) CH$LINK: CAS 34681-10-2 CH$LINK: INCHIKEY SFNPDDSJBGRXLW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004752; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Oxime carbamates AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014210.txt b/BAFG/MSBNK-BAFG-CSL23111014210.txt index ad704837793..6ddaefa39d8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014210.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014210.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C(=NOC(=O)NC)C)SC CH$IUPAC: InChI=1S/C7H14N2O2S/c1-5(6(2)12-4)9-11-7(10)8-3/h6H,1-4H3,(H,8,10) CH$LINK: CAS 34681-10-2 CH$LINK: INCHIKEY SFNPDDSJBGRXLW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004752; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Oxime carbamates AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014211.txt b/BAFG/MSBNK-BAFG-CSL23111014211.txt index a45862072d1..756f92de1ba 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014211.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014211.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C(=NOC(=O)NC)C)SC CH$IUPAC: InChI=1S/C7H14N2O2S/c1-5(6(2)12-4)9-11-7(10)8-3/h6H,1-4H3,(H,8,10) CH$LINK: CAS 34681-10-2 CH$LINK: INCHIKEY SFNPDDSJBGRXLW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004752; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Oxime carbamates AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014212.txt b/BAFG/MSBNK-BAFG-CSL23111014212.txt index caaf7b58bb3..b547164fb77 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014212.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014212.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C(=NOC(=O)NC)C)SC CH$IUPAC: InChI=1S/C7H14N2O2S/c1-5(6(2)12-4)9-11-7(10)8-3/h6H,1-4H3,(H,8,10) CH$LINK: CAS 34681-10-2 CH$LINK: INCHIKEY SFNPDDSJBGRXLW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004752; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Oxime carbamates AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014213.txt b/BAFG/MSBNK-BAFG-CSL23111014213.txt index 60877b80a43..0967f35827b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014213.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014213.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C(=NOC(=O)NC)C)SC CH$IUPAC: InChI=1S/C7H14N2O2S/c1-5(6(2)12-4)9-11-7(10)8-3/h6H,1-4H3,(H,8,10) CH$LINK: CAS 34681-10-2 CH$LINK: INCHIKEY SFNPDDSJBGRXLW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004752; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Oxime carbamates AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014214.txt b/BAFG/MSBNK-BAFG-CSL23111014214.txt index ccf197fd49b..3ad061aff84 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014214.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014214.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C(=NOC(=O)NC)C)SC CH$IUPAC: InChI=1S/C7H14N2O2S/c1-5(6(2)12-4)9-11-7(10)8-3/h6H,1-4H3,(H,8,10) CH$LINK: CAS 34681-10-2 CH$LINK: INCHIKEY SFNPDDSJBGRXLW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004752; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Oxime carbamates AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014215.txt b/BAFG/MSBNK-BAFG-CSL23111014215.txt index 29b65856abe..b8d76c91ab4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014215.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014215.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C(=NOC(=O)NC)C)SC CH$IUPAC: InChI=1S/C7H14N2O2S/c1-5(6(2)12-4)9-11-7(10)8-3/h6H,1-4H3,(H,8,10) CH$LINK: CAS 34681-10-2 CH$LINK: INCHIKEY SFNPDDSJBGRXLW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004752; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Oxime carbamates AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014216.txt b/BAFG/MSBNK-BAFG-CSL23111014216.txt index 7c60f97c849..f106e9bf471 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014216.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014216.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C(=NOC(=O)NC)C)SC CH$IUPAC: InChI=1S/C7H14N2O2S/c1-5(6(2)12-4)9-11-7(10)8-3/h6H,1-4H3,(H,8,10) CH$LINK: CAS 34681-10-2 CH$LINK: INCHIKEY SFNPDDSJBGRXLW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004752; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Oxime carbamates AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014217.txt b/BAFG/MSBNK-BAFG-CSL23111014217.txt index 5096f6c684c..2222d3c46f7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014217.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014217.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C(=NOC(=O)NC)C)SC CH$IUPAC: InChI=1S/C7H14N2O2S/c1-5(6(2)12-4)9-11-7(10)8-3/h6H,1-4H3,(H,8,10) CH$LINK: CAS 34681-10-2 CH$LINK: INCHIKEY SFNPDDSJBGRXLW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004752; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Oxime carbamates AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014218.txt b/BAFG/MSBNK-BAFG-CSL23111014218.txt index 6933ccb341f..e690ac1fbf1 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014218.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014218.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C(=NOC(=O)NC)C)SC CH$IUPAC: InChI=1S/C7H14N2O2S/c1-5(6(2)12-4)9-11-7(10)8-3/h6H,1-4H3,(H,8,10) CH$LINK: CAS 34681-10-2 CH$LINK: INCHIKEY SFNPDDSJBGRXLW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004752; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Oxime carbamates AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014219.txt b/BAFG/MSBNK-BAFG-CSL23111014219.txt index 181a8eb2700..4cd1a70ff54 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014219.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014219.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C(=NOC(=O)NC)C)SC CH$IUPAC: InChI=1S/C7H14N2O2S/c1-5(6(2)12-4)9-11-7(10)8-3/h6H,1-4H3,(H,8,10) CH$LINK: CAS 34681-10-2 CH$LINK: INCHIKEY SFNPDDSJBGRXLW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004752; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Oxime carbamates AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014220.txt b/BAFG/MSBNK-BAFG-CSL23111014220.txt index ca3acbf1000..47dea6bae58 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014220.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014220.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C(=NOC(=O)NC)C)SC CH$IUPAC: InChI=1S/C7H14N2O2S/c1-5(6(2)12-4)9-11-7(10)8-3/h6H,1-4H3,(H,8,10) CH$LINK: CAS 34681-10-2 CH$LINK: INCHIKEY SFNPDDSJBGRXLW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004752; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Oxime carbamates AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014221.txt b/BAFG/MSBNK-BAFG-CSL23111014221.txt index 5b64ea4a6da..60967d40fc3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014221.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014221.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C(=NOC(=O)NC)C)SC CH$IUPAC: InChI=1S/C7H14N2O2S/c1-5(6(2)12-4)9-11-7(10)8-3/h6H,1-4H3,(H,8,10) CH$LINK: CAS 34681-10-2 CH$LINK: INCHIKEY SFNPDDSJBGRXLW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004752; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Oxime carbamates AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014222.txt b/BAFG/MSBNK-BAFG-CSL23111014222.txt index e0e725164ba..0b158adf677 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014222.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014222.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C(=NOC(=O)NC)C)SC CH$IUPAC: InChI=1S/C7H14N2O2S/c1-5(6(2)12-4)9-11-7(10)8-3/h6H,1-4H3,(H,8,10) CH$LINK: CAS 34681-10-2 CH$LINK: INCHIKEY SFNPDDSJBGRXLW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004752; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Oxime carbamates AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014223.txt b/BAFG/MSBNK-BAFG-CSL23111014223.txt index 79e46acbfa7..24dcdfb8df8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014223.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014223.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C(=NOC(=O)NC)C)SC CH$IUPAC: InChI=1S/C7H14N2O2S/c1-5(6(2)12-4)9-11-7(10)8-3/h6H,1-4H3,(H,8,10) CH$LINK: CAS 34681-10-2 CH$LINK: INCHIKEY SFNPDDSJBGRXLW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004752; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Oxime carbamates AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014224.txt b/BAFG/MSBNK-BAFG-CSL23111014224.txt index 2adb4062840..4e0376a0b34 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014224.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014224.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)C1=C(C(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-])O CH$IUPAC: InChI=1S/C10H12N2O5/c1-10(2,3)7-4-6(11(14)15)5-8(9(7)13)12(16)17/h4-5,13H,1-3H3 CH$LINK: CAS 1420-07-1 CH$LINK: INCHIKEY IIPZYDQGBIWLBU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000141; Organic compounds; Benzenoids; Phenols; Nitrophenols AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014225.txt b/BAFG/MSBNK-BAFG-CSL23111014225.txt index 1d8c7da5b94..f3646141352 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014225.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014225.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)C1=C(C(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-])O CH$IUPAC: InChI=1S/C10H12N2O5/c1-10(2,3)7-4-6(11(14)15)5-8(9(7)13)12(16)17/h4-5,13H,1-3H3 CH$LINK: CAS 1420-07-1 CH$LINK: INCHIKEY IIPZYDQGBIWLBU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000141; Organic compounds; Benzenoids; Phenols; Nitrophenols AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014226.txt b/BAFG/MSBNK-BAFG-CSL23111014226.txt index ec226e7f5c3..ae289a2e24a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014226.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014226.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)C1=C(C(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-])O CH$IUPAC: InChI=1S/C10H12N2O5/c1-10(2,3)7-4-6(11(14)15)5-8(9(7)13)12(16)17/h4-5,13H,1-3H3 CH$LINK: CAS 1420-07-1 CH$LINK: INCHIKEY IIPZYDQGBIWLBU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000141; Organic compounds; Benzenoids; Phenols; Nitrophenols AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014227.txt b/BAFG/MSBNK-BAFG-CSL23111014227.txt index 2dba15edd6f..51d6a60cd39 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014227.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014227.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)C1=C(C(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-])O CH$IUPAC: InChI=1S/C10H12N2O5/c1-10(2,3)7-4-6(11(14)15)5-8(9(7)13)12(16)17/h4-5,13H,1-3H3 CH$LINK: CAS 1420-07-1 CH$LINK: INCHIKEY IIPZYDQGBIWLBU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000141; Organic compounds; Benzenoids; Phenols; Nitrophenols AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014228.txt b/BAFG/MSBNK-BAFG-CSL23111014228.txt index 81427d9dc64..a8dfda0d4e0 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014228.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014228.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)C1=C(C(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-])O CH$IUPAC: InChI=1S/C10H12N2O5/c1-10(2,3)7-4-6(11(14)15)5-8(9(7)13)12(16)17/h4-5,13H,1-3H3 CH$LINK: CAS 1420-07-1 CH$LINK: INCHIKEY IIPZYDQGBIWLBU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000141; Organic compounds; Benzenoids; Phenols; Nitrophenols AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014229.txt b/BAFG/MSBNK-BAFG-CSL23111014229.txt index b47066197ea..d63a757f818 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014229.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014229.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)C1=C(C(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-])O CH$IUPAC: InChI=1S/C10H12N2O5/c1-10(2,3)7-4-6(11(14)15)5-8(9(7)13)12(16)17/h4-5,13H,1-3H3 CH$LINK: CAS 1420-07-1 CH$LINK: INCHIKEY IIPZYDQGBIWLBU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000141; Organic compounds; Benzenoids; Phenols; Nitrophenols AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014230.txt b/BAFG/MSBNK-BAFG-CSL23111014230.txt index a11bb44e3d1..e35012881c3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014230.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014230.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)C1=C(C(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-])O CH$IUPAC: InChI=1S/C10H12N2O5/c1-10(2,3)7-4-6(11(14)15)5-8(9(7)13)12(16)17/h4-5,13H,1-3H3 CH$LINK: CAS 1420-07-1 CH$LINK: INCHIKEY IIPZYDQGBIWLBU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000141; Organic compounds; Benzenoids; Phenols; Nitrophenols AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014231.txt b/BAFG/MSBNK-BAFG-CSL23111014231.txt index 2d0dc9c81e1..8218753ea1a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014231.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014231.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)C1=C(C(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-])O CH$IUPAC: InChI=1S/C10H12N2O5/c1-10(2,3)7-4-6(11(14)15)5-8(9(7)13)12(16)17/h4-5,13H,1-3H3 CH$LINK: CAS 1420-07-1 CH$LINK: INCHIKEY IIPZYDQGBIWLBU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000141; Organic compounds; Benzenoids; Phenols; Nitrophenols AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014232.txt b/BAFG/MSBNK-BAFG-CSL23111014232.txt index b577d56a265..83bedc22fc2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014232.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014232.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)C1=C(C(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-])O CH$IUPAC: InChI=1S/C10H12N2O5/c1-10(2,3)7-4-6(11(14)15)5-8(9(7)13)12(16)17/h4-5,13H,1-3H3 CH$LINK: CAS 1420-07-1 CH$LINK: INCHIKEY IIPZYDQGBIWLBU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000141; Organic compounds; Benzenoids; Phenols; Nitrophenols AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014233.txt b/BAFG/MSBNK-BAFG-CSL23111014233.txt index 1e70a300b1a..6c7272dd453 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014233.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014233.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)C1=C(C(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-])O CH$IUPAC: InChI=1S/C10H12N2O5/c1-10(2,3)7-4-6(11(14)15)5-8(9(7)13)12(16)17/h4-5,13H,1-3H3 CH$LINK: CAS 1420-07-1 CH$LINK: INCHIKEY IIPZYDQGBIWLBU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000141; Organic compounds; Benzenoids; Phenols; Nitrophenols AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014234.txt b/BAFG/MSBNK-BAFG-CSL23111014234.txt index 670862fe450..a58b533ae9f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014234.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014234.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)C1=C(C(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-])O CH$IUPAC: InChI=1S/C10H12N2O5/c1-10(2,3)7-4-6(11(14)15)5-8(9(7)13)12(16)17/h4-5,13H,1-3H3 CH$LINK: CAS 1420-07-1 CH$LINK: INCHIKEY IIPZYDQGBIWLBU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000141; Organic compounds; Benzenoids; Phenols; Nitrophenols AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014235.txt b/BAFG/MSBNK-BAFG-CSL23111014235.txt index 4fcd05e5ad3..75743a2dc0b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014235.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014235.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)C1=C(C(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-])O CH$IUPAC: InChI=1S/C10H12N2O5/c1-10(2,3)7-4-6(11(14)15)5-8(9(7)13)12(16)17/h4-5,13H,1-3H3 CH$LINK: CAS 1420-07-1 CH$LINK: INCHIKEY IIPZYDQGBIWLBU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000141; Organic compounds; Benzenoids; Phenols; Nitrophenols AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014236.txt b/BAFG/MSBNK-BAFG-CSL23111014236.txt index 4eb0309bc9c..98f66929ba2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014236.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014236.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)C1=C(C(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-])O CH$IUPAC: InChI=1S/C10H12N2O5/c1-10(2,3)7-4-6(11(14)15)5-8(9(7)13)12(16)17/h4-5,13H,1-3H3 CH$LINK: CAS 1420-07-1 CH$LINK: INCHIKEY IIPZYDQGBIWLBU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000141; Organic compounds; Benzenoids; Phenols; Nitrophenols AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014237.txt b/BAFG/MSBNK-BAFG-CSL23111014237.txt index d4d184110e3..53fa5b46943 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014237.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014237.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)C1=C(C(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-])O CH$IUPAC: InChI=1S/C10H12N2O5/c1-10(2,3)7-4-6(11(14)15)5-8(9(7)13)12(16)17/h4-5,13H,1-3H3 CH$LINK: CAS 1420-07-1 CH$LINK: INCHIKEY IIPZYDQGBIWLBU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000141; Organic compounds; Benzenoids; Phenols; Nitrophenols AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014238.txt b/BAFG/MSBNK-BAFG-CSL23111014238.txt index 77ba0724adb..2ef170a3c01 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014238.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014238.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)C1=C(C(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-])O CH$IUPAC: InChI=1S/C10H12N2O5/c1-10(2,3)7-4-6(11(14)15)5-8(9(7)13)12(16)17/h4-5,13H,1-3H3 CH$LINK: CAS 1420-07-1 CH$LINK: INCHIKEY IIPZYDQGBIWLBU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000141; Organic compounds; Benzenoids; Phenols; Nitrophenols AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014239.txt b/BAFG/MSBNK-BAFG-CSL23111014239.txt index 1bd8eccebe8..f56472abe2c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014239.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014239.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)C1=C(C(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-])O CH$IUPAC: InChI=1S/C10H12N2O5/c1-10(2,3)7-4-6(11(14)15)5-8(9(7)13)12(16)17/h4-5,13H,1-3H3 CH$LINK: CAS 1420-07-1 CH$LINK: INCHIKEY IIPZYDQGBIWLBU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000141; Organic compounds; Benzenoids; Phenols; Nitrophenols AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014240.txt b/BAFG/MSBNK-BAFG-CSL23111014240.txt index 76776f75b69..8bd6b12334c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014240.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014240.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C=CC(=C1)Cl)OCC(=O)O CH$IUPAC: InChI=1S/C9H9ClO3/c1-6-4-7(10)2-3-8(6)13-5-9(11)12/h2-4H,5H2,1H3,(H,11,12) CH$LINK: CAS 94-74-6 CH$LINK: INCHIKEY WHKUVVPPKQRRBV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000417; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenoxyacetic acid derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014241.txt b/BAFG/MSBNK-BAFG-CSL23111014241.txt index 526c4eb814a..521e73e7a35 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014241.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014241.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C=CC(=C1)Cl)OCC(=O)O CH$IUPAC: InChI=1S/C9H9ClO3/c1-6-4-7(10)2-3-8(6)13-5-9(11)12/h2-4H,5H2,1H3,(H,11,12) CH$LINK: CAS 94-74-6 CH$LINK: INCHIKEY WHKUVVPPKQRRBV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000417; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenoxyacetic acid derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014242.txt b/BAFG/MSBNK-BAFG-CSL23111014242.txt index 1dcfd007da3..db79d5a748b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014242.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014242.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C=CC(=C1)Cl)OCC(=O)O CH$IUPAC: InChI=1S/C9H9ClO3/c1-6-4-7(10)2-3-8(6)13-5-9(11)12/h2-4H,5H2,1H3,(H,11,12) CH$LINK: CAS 94-74-6 CH$LINK: INCHIKEY WHKUVVPPKQRRBV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000417; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenoxyacetic acid derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014243.txt b/BAFG/MSBNK-BAFG-CSL23111014243.txt index acba15d86de..8189e7495bb 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014243.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014243.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C=CC(=C1)Cl)OCC(=O)O CH$IUPAC: InChI=1S/C9H9ClO3/c1-6-4-7(10)2-3-8(6)13-5-9(11)12/h2-4H,5H2,1H3,(H,11,12) CH$LINK: CAS 94-74-6 CH$LINK: INCHIKEY WHKUVVPPKQRRBV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000417; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenoxyacetic acid derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014244.txt b/BAFG/MSBNK-BAFG-CSL23111014244.txt index 84aa03a4ce7..267e855c207 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014244.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014244.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C=CC(=C1)Cl)OCC(=O)O CH$IUPAC: InChI=1S/C9H9ClO3/c1-6-4-7(10)2-3-8(6)13-5-9(11)12/h2-4H,5H2,1H3,(H,11,12) CH$LINK: CAS 94-74-6 CH$LINK: INCHIKEY WHKUVVPPKQRRBV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000417; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenoxyacetic acid derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014245.txt b/BAFG/MSBNK-BAFG-CSL23111014245.txt index 629970d7ec7..05464890760 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014245.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014245.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C=CC(=C1)Cl)OCC(=O)O CH$IUPAC: InChI=1S/C9H9ClO3/c1-6-4-7(10)2-3-8(6)13-5-9(11)12/h2-4H,5H2,1H3,(H,11,12) CH$LINK: CAS 94-74-6 CH$LINK: INCHIKEY WHKUVVPPKQRRBV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000417; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenoxyacetic acid derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014246.txt b/BAFG/MSBNK-BAFG-CSL23111014246.txt index 86978e9283d..0767f6e3b35 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014246.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014246.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C=CC(=C1)Cl)OCC(=O)O CH$IUPAC: InChI=1S/C9H9ClO3/c1-6-4-7(10)2-3-8(6)13-5-9(11)12/h2-4H,5H2,1H3,(H,11,12) CH$LINK: CAS 94-74-6 CH$LINK: INCHIKEY WHKUVVPPKQRRBV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000417; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenoxyacetic acid derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014247.txt b/BAFG/MSBNK-BAFG-CSL23111014247.txt index 875e0e286ad..aef0a1c1bfb 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014247.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014247.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C=CC(=C1)Cl)OCC(=O)O CH$IUPAC: InChI=1S/C9H9ClO3/c1-6-4-7(10)2-3-8(6)13-5-9(11)12/h2-4H,5H2,1H3,(H,11,12) CH$LINK: CAS 94-74-6 CH$LINK: INCHIKEY WHKUVVPPKQRRBV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000417; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenoxyacetic acid derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014248.txt b/BAFG/MSBNK-BAFG-CSL23111014248.txt index 1eb7a8dc1bb..362143f3b98 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014248.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014248.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C=CC(=C1)Cl)OCC(=O)O CH$IUPAC: InChI=1S/C9H9ClO3/c1-6-4-7(10)2-3-8(6)13-5-9(11)12/h2-4H,5H2,1H3,(H,11,12) CH$LINK: CAS 94-74-6 CH$LINK: INCHIKEY WHKUVVPPKQRRBV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000417; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenoxyacetic acid derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014249.txt b/BAFG/MSBNK-BAFG-CSL23111014249.txt index 374bad3f8ac..36a91679590 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014249.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014249.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C=CC(=C1)Cl)OCC(=O)O CH$IUPAC: InChI=1S/C9H9ClO3/c1-6-4-7(10)2-3-8(6)13-5-9(11)12/h2-4H,5H2,1H3,(H,11,12) CH$LINK: CAS 94-74-6 CH$LINK: INCHIKEY WHKUVVPPKQRRBV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000417; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenoxyacetic acid derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014250.txt b/BAFG/MSBNK-BAFG-CSL23111014250.txt index 0e7f4cbc289..c520ed407cd 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014250.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014250.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C=CC(=C1)Cl)OCC(=O)O CH$IUPAC: InChI=1S/C9H9ClO3/c1-6-4-7(10)2-3-8(6)13-5-9(11)12/h2-4H,5H2,1H3,(H,11,12) CH$LINK: CAS 94-74-6 CH$LINK: INCHIKEY WHKUVVPPKQRRBV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000417; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenoxyacetic acid derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014251.txt b/BAFG/MSBNK-BAFG-CSL23111014251.txt index 997f9920925..a23ff5e9ac7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014251.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014251.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C=CC(=C1)Cl)OCC(=O)O CH$IUPAC: InChI=1S/C9H9ClO3/c1-6-4-7(10)2-3-8(6)13-5-9(11)12/h2-4H,5H2,1H3,(H,11,12) CH$LINK: CAS 94-74-6 CH$LINK: INCHIKEY WHKUVVPPKQRRBV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000417; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenoxyacetic acid derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014252.txt b/BAFG/MSBNK-BAFG-CSL23111014252.txt index 996f4fdae75..4851877de07 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014252.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014252.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C=CC(=C1)Cl)OCC(=O)O CH$IUPAC: InChI=1S/C9H9ClO3/c1-6-4-7(10)2-3-8(6)13-5-9(11)12/h2-4H,5H2,1H3,(H,11,12) CH$LINK: CAS 94-74-6 CH$LINK: INCHIKEY WHKUVVPPKQRRBV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000417; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenoxyacetic acid derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014253.txt b/BAFG/MSBNK-BAFG-CSL23111014253.txt index d4c5db8303e..e0934c4643b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014253.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014253.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C=CC(=C1)Cl)OCC(=O)O CH$IUPAC: InChI=1S/C9H9ClO3/c1-6-4-7(10)2-3-8(6)13-5-9(11)12/h2-4H,5H2,1H3,(H,11,12) CH$LINK: CAS 94-74-6 CH$LINK: INCHIKEY WHKUVVPPKQRRBV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000417; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenoxyacetic acid derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014254.txt b/BAFG/MSBNK-BAFG-CSL23111014254.txt index 05894cb59d4..356fd6e8b6c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014254.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014254.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C=CC(=C1)Cl)OCC(=O)O CH$IUPAC: InChI=1S/C9H9ClO3/c1-6-4-7(10)2-3-8(6)13-5-9(11)12/h2-4H,5H2,1H3,(H,11,12) CH$LINK: CAS 94-74-6 CH$LINK: INCHIKEY WHKUVVPPKQRRBV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000417; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenoxyacetic acid derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014255.txt b/BAFG/MSBNK-BAFG-CSL23111014255.txt index e28ec0826ef..a7a36916874 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014255.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014255.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C=CC(=C1)Cl)OCC(=O)O CH$IUPAC: InChI=1S/C9H9ClO3/c1-6-4-7(10)2-3-8(6)13-5-9(11)12/h2-4H,5H2,1H3,(H,11,12) CH$LINK: CAS 94-74-6 CH$LINK: INCHIKEY WHKUVVPPKQRRBV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000417; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenoxyacetic acid derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014256.txt b/BAFG/MSBNK-BAFG-CSL23111014256.txt index 42b2954ab59..a0500fb8b7c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014256.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014256.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1C=CC=C(C(=O)NC2=C(C3=C(C4=C(C(=C3O)C)OC(C4=O)(OC=CC(C(C(C(C(C(C1O) CH$IUPAC: InChI=1S/C43H51N3O11/c1-19-14-16-46-28(18-19)44-32-29-30-37(50)25(7)40-31(29)41(52)43(9,57-40)55-17-15-27(54-10)22(4)39(56-26(8)47)24(6)36(49)23(5)35(48)20(2)12-11-13-21(3)42(53)45-33(34(32)46)38(30)51/h11-18,20,22-24,27,35-36,39,48-51H,1-10H3,(H,45,53) CH$LINK: CAS 80621-81-4 CH$LINK: INCHIKEY NZCRJKRKKOLAOJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000064; Organic compounds; Phenylpropanoids and polyketides; Macrolactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014257.txt b/BAFG/MSBNK-BAFG-CSL23111014257.txt index fb9afcf1516..f05bbba9574 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014257.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014257.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1C=CC=C(C(=O)NC2=C(C3=C(C4=C(C(=C3O)C)OC(C4=O)(OC=CC(C(C(C(C(C(C1O) CH$IUPAC: InChI=1S/C43H51N3O11/c1-19-14-16-46-28(18-19)44-32-29-30-37(50)25(7)40-31(29)41(52)43(9,57-40)55-17-15-27(54-10)22(4)39(56-26(8)47)24(6)36(49)23(5)35(48)20(2)12-11-13-21(3)42(53)45-33(34(32)46)38(30)51/h11-18,20,22-24,27,35-36,39,48-51H,1-10H3,(H,45,53) CH$LINK: CAS 80621-81-4 CH$LINK: INCHIKEY NZCRJKRKKOLAOJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000064; Organic compounds; Phenylpropanoids and polyketides; Macrolactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014258.txt b/BAFG/MSBNK-BAFG-CSL23111014258.txt index ec8071a07e7..7c0f563684c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014258.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014258.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1C=CC=C(C(=O)NC2=C(C3=C(C4=C(C(=C3O)C)OC(C4=O)(OC=CC(C(C(C(C(C(C1O) CH$IUPAC: InChI=1S/C43H51N3O11/c1-19-14-16-46-28(18-19)44-32-29-30-37(50)25(7)40-31(29)41(52)43(9,57-40)55-17-15-27(54-10)22(4)39(56-26(8)47)24(6)36(49)23(5)35(48)20(2)12-11-13-21(3)42(53)45-33(34(32)46)38(30)51/h11-18,20,22-24,27,35-36,39,48-51H,1-10H3,(H,45,53) CH$LINK: CAS 80621-81-4 CH$LINK: INCHIKEY NZCRJKRKKOLAOJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000064; Organic compounds; Phenylpropanoids and polyketides; Macrolactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014259.txt b/BAFG/MSBNK-BAFG-CSL23111014259.txt index 2c7356d6687..dbf37e459ac 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014259.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014259.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1C=CC=C(C(=O)NC2=C(C3=C(C4=C(C(=C3O)C)OC(C4=O)(OC=CC(C(C(C(C(C(C1O) CH$IUPAC: InChI=1S/C43H51N3O11/c1-19-14-16-46-28(18-19)44-32-29-30-37(50)25(7)40-31(29)41(52)43(9,57-40)55-17-15-27(54-10)22(4)39(56-26(8)47)24(6)36(49)23(5)35(48)20(2)12-11-13-21(3)42(53)45-33(34(32)46)38(30)51/h11-18,20,22-24,27,35-36,39,48-51H,1-10H3,(H,45,53) CH$LINK: CAS 80621-81-4 CH$LINK: INCHIKEY NZCRJKRKKOLAOJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000064; Organic compounds; Phenylpropanoids and polyketides; Macrolactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014260.txt b/BAFG/MSBNK-BAFG-CSL23111014260.txt index 8c78a71e617..cc3cd012077 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014260.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014260.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1C=CC=C(C(=O)NC2=C(C3=C(C4=C(C(=C3O)C)OC(C4=O)(OC=CC(C(C(C(C(C(C1O) CH$IUPAC: InChI=1S/C43H51N3O11/c1-19-14-16-46-28(18-19)44-32-29-30-37(50)25(7)40-31(29)41(52)43(9,57-40)55-17-15-27(54-10)22(4)39(56-26(8)47)24(6)36(49)23(5)35(48)20(2)12-11-13-21(3)42(53)45-33(34(32)46)38(30)51/h11-18,20,22-24,27,35-36,39,48-51H,1-10H3,(H,45,53) CH$LINK: CAS 80621-81-4 CH$LINK: INCHIKEY NZCRJKRKKOLAOJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000064; Organic compounds; Phenylpropanoids and polyketides; Macrolactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014261.txt b/BAFG/MSBNK-BAFG-CSL23111014261.txt index e6deaffe0c2..95d1ba20db5 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014261.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014261.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1C=CC=C(C(=O)NC2=C(C3=C(C4=C(C(=C3O)C)OC(C4=O)(OC=CC(C(C(C(C(C(C1O) CH$IUPAC: InChI=1S/C43H51N3O11/c1-19-14-16-46-28(18-19)44-32-29-30-37(50)25(7)40-31(29)41(52)43(9,57-40)55-17-15-27(54-10)22(4)39(56-26(8)47)24(6)36(49)23(5)35(48)20(2)12-11-13-21(3)42(53)45-33(34(32)46)38(30)51/h11-18,20,22-24,27,35-36,39,48-51H,1-10H3,(H,45,53) CH$LINK: CAS 80621-81-4 CH$LINK: INCHIKEY NZCRJKRKKOLAOJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000064; Organic compounds; Phenylpropanoids and polyketides; Macrolactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014262.txt b/BAFG/MSBNK-BAFG-CSL23111014262.txt index db0c37adbc5..a9bab87bcc7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014262.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014262.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1C=CC=C(C(=O)NC2=C(C3=C(C4=C(C(=C3O)C)OC(C4=O)(OC=CC(C(C(C(C(C(C1O) CH$IUPAC: InChI=1S/C43H51N3O11/c1-19-14-16-46-28(18-19)44-32-29-30-37(50)25(7)40-31(29)41(52)43(9,57-40)55-17-15-27(54-10)22(4)39(56-26(8)47)24(6)36(49)23(5)35(48)20(2)12-11-13-21(3)42(53)45-33(34(32)46)38(30)51/h11-18,20,22-24,27,35-36,39,48-51H,1-10H3,(H,45,53) CH$LINK: CAS 80621-81-4 CH$LINK: INCHIKEY NZCRJKRKKOLAOJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000064; Organic compounds; Phenylpropanoids and polyketides; Macrolactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014263.txt b/BAFG/MSBNK-BAFG-CSL23111014263.txt index 7a6cdb766ed..ad094aca70a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014263.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014263.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1C=CC=C(C(=O)NC2=C(C3=C(C4=C(C(=C3O)C)OC(C4=O)(OC=CC(C(C(C(C(C(C1O) CH$IUPAC: InChI=1S/C43H51N3O11/c1-19-14-16-46-28(18-19)44-32-29-30-37(50)25(7)40-31(29)41(52)43(9,57-40)55-17-15-27(54-10)22(4)39(56-26(8)47)24(6)36(49)23(5)35(48)20(2)12-11-13-21(3)42(53)45-33(34(32)46)38(30)51/h11-18,20,22-24,27,35-36,39,48-51H,1-10H3,(H,45,53) CH$LINK: CAS 80621-81-4 CH$LINK: INCHIKEY NZCRJKRKKOLAOJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000064; Organic compounds; Phenylpropanoids and polyketides; Macrolactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014264.txt b/BAFG/MSBNK-BAFG-CSL23111014264.txt index 5fade77a4ae..f325da69419 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014264.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014264.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1C=CC=C(C(=O)NC2=C(C3=C(C4=C(C(=C3O)C)OC(C4=O)(OC=CC(C(C(C(C(C(C1O) CH$IUPAC: InChI=1S/C43H51N3O11/c1-19-14-16-46-28(18-19)44-32-29-30-37(50)25(7)40-31(29)41(52)43(9,57-40)55-17-15-27(54-10)22(4)39(56-26(8)47)24(6)36(49)23(5)35(48)20(2)12-11-13-21(3)42(53)45-33(34(32)46)38(30)51/h11-18,20,22-24,27,35-36,39,48-51H,1-10H3,(H,45,53) CH$LINK: CAS 80621-81-4 CH$LINK: INCHIKEY NZCRJKRKKOLAOJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000064; Organic compounds; Phenylpropanoids and polyketides; Macrolactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014265.txt b/BAFG/MSBNK-BAFG-CSL23111014265.txt index 5d4e60f4123..84982f65b3f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014265.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014265.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1C=CC=C(C(=O)NC2=C(C3=C(C4=C(C(=C3O)C)OC(C4=O)(OC=CC(C(C(C(C(C(C1O) CH$IUPAC: InChI=1S/C43H51N3O11/c1-19-14-16-46-28(18-19)44-32-29-30-37(50)25(7)40-31(29)41(52)43(9,57-40)55-17-15-27(54-10)22(4)39(56-26(8)47)24(6)36(49)23(5)35(48)20(2)12-11-13-21(3)42(53)45-33(34(32)46)38(30)51/h11-18,20,22-24,27,35-36,39,48-51H,1-10H3,(H,45,53) CH$LINK: CAS 80621-81-4 CH$LINK: INCHIKEY NZCRJKRKKOLAOJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000064; Organic compounds; Phenylpropanoids and polyketides; Macrolactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014266.txt b/BAFG/MSBNK-BAFG-CSL23111014266.txt index 02e187cd82a..27c7d003c0a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014266.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014266.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1C=CC=C(C(=O)NC2=C(C3=C(C4=C(C(=C3O)C)OC(C4=O)(OC=CC(C(C(C(C(C(C1O) CH$IUPAC: InChI=1S/C43H51N3O11/c1-19-14-16-46-28(18-19)44-32-29-30-37(50)25(7)40-31(29)41(52)43(9,57-40)55-17-15-27(54-10)22(4)39(56-26(8)47)24(6)36(49)23(5)35(48)20(2)12-11-13-21(3)42(53)45-33(34(32)46)38(30)51/h11-18,20,22-24,27,35-36,39,48-51H,1-10H3,(H,45,53) CH$LINK: CAS 80621-81-4 CH$LINK: INCHIKEY NZCRJKRKKOLAOJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000064; Organic compounds; Phenylpropanoids and polyketides; Macrolactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014267.txt b/BAFG/MSBNK-BAFG-CSL23111014267.txt index 9a3db0fec59..c1aa79e5d5c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014267.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014267.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1C=CC=C(C(=O)NC2=C(C3=C(C4=C(C(=C3O)C)OC(C4=O)(OC=CC(C(C(C(C(C(C1O) CH$IUPAC: InChI=1S/C43H51N3O11/c1-19-14-16-46-28(18-19)44-32-29-30-37(50)25(7)40-31(29)41(52)43(9,57-40)55-17-15-27(54-10)22(4)39(56-26(8)47)24(6)36(49)23(5)35(48)20(2)12-11-13-21(3)42(53)45-33(34(32)46)38(30)51/h11-18,20,22-24,27,35-36,39,48-51H,1-10H3,(H,45,53) CH$LINK: CAS 80621-81-4 CH$LINK: INCHIKEY NZCRJKRKKOLAOJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000064; Organic compounds; Phenylpropanoids and polyketides; Macrolactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014268.txt b/BAFG/MSBNK-BAFG-CSL23111014268.txt index ee98ebf10c4..2d6e0a5cd03 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014268.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014268.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1C=CC=C(C(=O)NC2=C(C3=C(C4=C(C(=C3O)C)OC(C4=O)(OC=CC(C(C(C(C(C(C1O) CH$IUPAC: InChI=1S/C43H51N3O11/c1-19-14-16-46-28(18-19)44-32-29-30-37(50)25(7)40-31(29)41(52)43(9,57-40)55-17-15-27(54-10)22(4)39(56-26(8)47)24(6)36(49)23(5)35(48)20(2)12-11-13-21(3)42(53)45-33(34(32)46)38(30)51/h11-18,20,22-24,27,35-36,39,48-51H,1-10H3,(H,45,53) CH$LINK: CAS 80621-81-4 CH$LINK: INCHIKEY NZCRJKRKKOLAOJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000064; Organic compounds; Phenylpropanoids and polyketides; Macrolactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014269.txt b/BAFG/MSBNK-BAFG-CSL23111014269.txt index 32e22e26269..60e75cdc0b1 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014269.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014269.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1C=CC=C(C(=O)NC2=C(C3=C(C4=C(C(=C3O)C)OC(C4=O)(OC=CC(C(C(C(C(C(C1O) CH$IUPAC: InChI=1S/C43H51N3O11/c1-19-14-16-46-28(18-19)44-32-29-30-37(50)25(7)40-31(29)41(52)43(9,57-40)55-17-15-27(54-10)22(4)39(56-26(8)47)24(6)36(49)23(5)35(48)20(2)12-11-13-21(3)42(53)45-33(34(32)46)38(30)51/h11-18,20,22-24,27,35-36,39,48-51H,1-10H3,(H,45,53) CH$LINK: CAS 80621-81-4 CH$LINK: INCHIKEY NZCRJKRKKOLAOJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000064; Organic compounds; Phenylpropanoids and polyketides; Macrolactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014270.txt b/BAFG/MSBNK-BAFG-CSL23111014270.txt index ffe71396985..567b6c51c74 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014270.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014270.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1C=CC=C(C(=O)NC2=C(C3=C(C4=C(C(=C3O)C)OC(C4=O)(OC=CC(C(C(C(C(C(C1O) CH$IUPAC: InChI=1S/C43H51N3O11/c1-19-14-16-46-28(18-19)44-32-29-30-37(50)25(7)40-31(29)41(52)43(9,57-40)55-17-15-27(54-10)22(4)39(56-26(8)47)24(6)36(49)23(5)35(48)20(2)12-11-13-21(3)42(53)45-33(34(32)46)38(30)51/h11-18,20,22-24,27,35-36,39,48-51H,1-10H3,(H,45,53) CH$LINK: CAS 80621-81-4 CH$LINK: INCHIKEY NZCRJKRKKOLAOJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000064; Organic compounds; Phenylpropanoids and polyketides; Macrolactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014271.txt b/BAFG/MSBNK-BAFG-CSL23111014271.txt index 3bda790a936..0f3331b659e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014271.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014271.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1C=CC=C(C(=O)NC2=C(C3=C(C4=C(C(=C3O)C)OC(C4=O)(OC=CC(C(C(C(C(C(C1O) CH$IUPAC: InChI=1S/C43H51N3O11/c1-19-14-16-46-28(18-19)44-32-29-30-37(50)25(7)40-31(29)41(52)43(9,57-40)55-17-15-27(54-10)22(4)39(56-26(8)47)24(6)36(49)23(5)35(48)20(2)12-11-13-21(3)42(53)45-33(34(32)46)38(30)51/h11-18,20,22-24,27,35-36,39,48-51H,1-10H3,(H,45,53) CH$LINK: CAS 80621-81-4 CH$LINK: INCHIKEY NZCRJKRKKOLAOJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000064; Organic compounds; Phenylpropanoids and polyketides; Macrolactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014272.txt b/BAFG/MSBNK-BAFG-CSL23111014272.txt index adc08dd323c..81db06d9e52 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014272.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014272.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(=NOCC=CCl)C1=C(CC(CC1=O)C2CCOCC2)O CH$IUPAC: InChI=1S/C17H24ClNO4/c1-2-14(19-23-7-3-6-18)17-15(20)10-13(11-16(17)21)12-4-8-22-9-5-12/h3,6,12-13,20H,2,4-5,7-11H2,1H3 CH$LINK: CAS 149979-41-9 CH$LINK: INCHIKEY IOYNQIMAUDJVEI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014273.txt b/BAFG/MSBNK-BAFG-CSL23111014273.txt index 92a4baf224b..52b14153b0a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014273.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014273.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(=NOCC=CCl)C1=C(CC(CC1=O)C2CCOCC2)O CH$IUPAC: InChI=1S/C17H24ClNO4/c1-2-14(19-23-7-3-6-18)17-15(20)10-13(11-16(17)21)12-4-8-22-9-5-12/h3,6,12-13,20H,2,4-5,7-11H2,1H3 CH$LINK: CAS 149979-41-9 CH$LINK: INCHIKEY IOYNQIMAUDJVEI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014274.txt b/BAFG/MSBNK-BAFG-CSL23111014274.txt index 0070c6ecfd1..4d31f6c2da2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014274.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014274.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(=NOCC=CCl)C1=C(CC(CC1=O)C2CCOCC2)O CH$IUPAC: InChI=1S/C17H24ClNO4/c1-2-14(19-23-7-3-6-18)17-15(20)10-13(11-16(17)21)12-4-8-22-9-5-12/h3,6,12-13,20H,2,4-5,7-11H2,1H3 CH$LINK: CAS 149979-41-9 CH$LINK: INCHIKEY IOYNQIMAUDJVEI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014275.txt b/BAFG/MSBNK-BAFG-CSL23111014275.txt index e36dd20c7c7..7f5c31c51e0 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014275.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014275.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(=NOCC=CCl)C1=C(CC(CC1=O)C2CCOCC2)O CH$IUPAC: InChI=1S/C17H24ClNO4/c1-2-14(19-23-7-3-6-18)17-15(20)10-13(11-16(17)21)12-4-8-22-9-5-12/h3,6,12-13,20H,2,4-5,7-11H2,1H3 CH$LINK: CAS 149979-41-9 CH$LINK: INCHIKEY IOYNQIMAUDJVEI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014276.txt b/BAFG/MSBNK-BAFG-CSL23111014276.txt index 3b511869c0e..0d738c826da 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014276.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014276.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(=NOCC=CCl)C1=C(CC(CC1=O)C2CCOCC2)O CH$IUPAC: InChI=1S/C17H24ClNO4/c1-2-14(19-23-7-3-6-18)17-15(20)10-13(11-16(17)21)12-4-8-22-9-5-12/h3,6,12-13,20H,2,4-5,7-11H2,1H3 CH$LINK: CAS 149979-41-9 CH$LINK: INCHIKEY IOYNQIMAUDJVEI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014277.txt b/BAFG/MSBNK-BAFG-CSL23111014277.txt index 7d17a81b014..caebe9edfa4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014277.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014277.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(=NOCC=CCl)C1=C(CC(CC1=O)C2CCOCC2)O CH$IUPAC: InChI=1S/C17H24ClNO4/c1-2-14(19-23-7-3-6-18)17-15(20)10-13(11-16(17)21)12-4-8-22-9-5-12/h3,6,12-13,20H,2,4-5,7-11H2,1H3 CH$LINK: CAS 149979-41-9 CH$LINK: INCHIKEY IOYNQIMAUDJVEI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014278.txt b/BAFG/MSBNK-BAFG-CSL23111014278.txt index 96f52451109..694b1689ddb 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014278.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014278.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(=NOCC=CCl)C1=C(CC(CC1=O)C2CCOCC2)O CH$IUPAC: InChI=1S/C17H24ClNO4/c1-2-14(19-23-7-3-6-18)17-15(20)10-13(11-16(17)21)12-4-8-22-9-5-12/h3,6,12-13,20H,2,4-5,7-11H2,1H3 CH$LINK: CAS 149979-41-9 CH$LINK: INCHIKEY IOYNQIMAUDJVEI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014279.txt b/BAFG/MSBNK-BAFG-CSL23111014279.txt index 2aa666b5d3b..0e027fbc741 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014279.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014279.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(=NOCC=CCl)C1=C(CC(CC1=O)C2CCOCC2)O CH$IUPAC: InChI=1S/C17H24ClNO4/c1-2-14(19-23-7-3-6-18)17-15(20)10-13(11-16(17)21)12-4-8-22-9-5-12/h3,6,12-13,20H,2,4-5,7-11H2,1H3 CH$LINK: CAS 149979-41-9 CH$LINK: INCHIKEY IOYNQIMAUDJVEI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014280.txt b/BAFG/MSBNK-BAFG-CSL23111014280.txt index 3faec83dfed..a2561439ecc 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014280.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014280.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(=NOCC=CCl)C1=C(CC(CC1=O)C2CCOCC2)O CH$IUPAC: InChI=1S/C17H24ClNO4/c1-2-14(19-23-7-3-6-18)17-15(20)10-13(11-16(17)21)12-4-8-22-9-5-12/h3,6,12-13,20H,2,4-5,7-11H2,1H3 CH$LINK: CAS 149979-41-9 CH$LINK: INCHIKEY IOYNQIMAUDJVEI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014281.txt b/BAFG/MSBNK-BAFG-CSL23111014281.txt index 63413bbb59e..89c8aec1c93 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014281.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014281.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(=NOCC=CCl)C1=C(CC(CC1=O)C2CCOCC2)O CH$IUPAC: InChI=1S/C17H24ClNO4/c1-2-14(19-23-7-3-6-18)17-15(20)10-13(11-16(17)21)12-4-8-22-9-5-12/h3,6,12-13,20H,2,4-5,7-11H2,1H3 CH$LINK: CAS 149979-41-9 CH$LINK: INCHIKEY IOYNQIMAUDJVEI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014282.txt b/BAFG/MSBNK-BAFG-CSL23111014282.txt index d43690662b2..99a3915ba76 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014282.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014282.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(=NOCC=CCl)C1=C(CC(CC1=O)C2CCOCC2)O CH$IUPAC: InChI=1S/C17H24ClNO4/c1-2-14(19-23-7-3-6-18)17-15(20)10-13(11-16(17)21)12-4-8-22-9-5-12/h3,6,12-13,20H,2,4-5,7-11H2,1H3 CH$LINK: CAS 149979-41-9 CH$LINK: INCHIKEY IOYNQIMAUDJVEI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014283.txt b/BAFG/MSBNK-BAFG-CSL23111014283.txt index 42b5b4306a4..aff2c4eb268 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014283.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014283.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(=NOCC=CCl)C1=C(CC(CC1=O)C2CCOCC2)O CH$IUPAC: InChI=1S/C17H24ClNO4/c1-2-14(19-23-7-3-6-18)17-15(20)10-13(11-16(17)21)12-4-8-22-9-5-12/h3,6,12-13,20H,2,4-5,7-11H2,1H3 CH$LINK: CAS 149979-41-9 CH$LINK: INCHIKEY IOYNQIMAUDJVEI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014284.txt b/BAFG/MSBNK-BAFG-CSL23111014284.txt index 4274f134d97..db71a2e46d9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014284.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014284.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(=NOCC=CCl)C1=C(CC(CC1=O)C2CCOCC2)O CH$IUPAC: InChI=1S/C17H24ClNO4/c1-2-14(19-23-7-3-6-18)17-15(20)10-13(11-16(17)21)12-4-8-22-9-5-12/h3,6,12-13,20H,2,4-5,7-11H2,1H3 CH$LINK: CAS 149979-41-9 CH$LINK: INCHIKEY IOYNQIMAUDJVEI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014285.txt b/BAFG/MSBNK-BAFG-CSL23111014285.txt index e976a53c2a8..b0082ba3fc1 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014285.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014285.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(=NOCC=CCl)C1=C(CC(CC1=O)C2CCOCC2)O CH$IUPAC: InChI=1S/C17H24ClNO4/c1-2-14(19-23-7-3-6-18)17-15(20)10-13(11-16(17)21)12-4-8-22-9-5-12/h3,6,12-13,20H,2,4-5,7-11H2,1H3 CH$LINK: CAS 149979-41-9 CH$LINK: INCHIKEY IOYNQIMAUDJVEI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014286.txt b/BAFG/MSBNK-BAFG-CSL23111014286.txt index 9682fbb47df..e895f666783 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014286.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014286.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(=NOCC=CCl)C1=C(CC(CC1=O)C2CCOCC2)O CH$IUPAC: InChI=1S/C17H24ClNO4/c1-2-14(19-23-7-3-6-18)17-15(20)10-13(11-16(17)21)12-4-8-22-9-5-12/h3,6,12-13,20H,2,4-5,7-11H2,1H3 CH$LINK: CAS 149979-41-9 CH$LINK: INCHIKEY IOYNQIMAUDJVEI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014287.txt b/BAFG/MSBNK-BAFG-CSL23111014287.txt index 2470d1bde73..e2ad1c7c619 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014287.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014287.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(=NOCC=CCl)C1=C(CC(CC1=O)C2CCOCC2)O CH$IUPAC: InChI=1S/C17H24ClNO4/c1-2-14(19-23-7-3-6-18)17-15(20)10-13(11-16(17)21)12-4-8-22-9-5-12/h3,6,12-13,20H,2,4-5,7-11H2,1H3 CH$LINK: CAS 149979-41-9 CH$LINK: INCHIKEY IOYNQIMAUDJVEI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014288.txt b/BAFG/MSBNK-BAFG-CSL23111014288.txt index 39dde9754ac..d22d15e352c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014288.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014288.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)C(C2=C(C=CC(=C2)Cl)NC(=O)C3=CC=NC=C3)O CH$IUPAC: InChI=1S/C19H15ClN2O2/c20-15-6-7-17(22-19(24)14-8-10-21-11-9-14)16(12-15)18(23)13-4-2-1-3-5-13/h1-12,18,23H,(H,22,24) CH$LINK: CAS 82211-24-3 CH$LINK: INCHIKEY PFDCOZXELJAUTR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014289.txt b/BAFG/MSBNK-BAFG-CSL23111014289.txt index fd262d426df..0c36cc37615 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014289.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014289.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)C(C2=C(C=CC(=C2)Cl)NC(=O)C3=CC=NC=C3)O CH$IUPAC: InChI=1S/C19H15ClN2O2/c20-15-6-7-17(22-19(24)14-8-10-21-11-9-14)16(12-15)18(23)13-4-2-1-3-5-13/h1-12,18,23H,(H,22,24) CH$LINK: CAS 82211-24-3 CH$LINK: INCHIKEY PFDCOZXELJAUTR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014290.txt b/BAFG/MSBNK-BAFG-CSL23111014290.txt index 439bb7b684b..e82e75ac290 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014290.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014290.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)C(C2=C(C=CC(=C2)Cl)NC(=O)C3=CC=NC=C3)O CH$IUPAC: InChI=1S/C19H15ClN2O2/c20-15-6-7-17(22-19(24)14-8-10-21-11-9-14)16(12-15)18(23)13-4-2-1-3-5-13/h1-12,18,23H,(H,22,24) CH$LINK: CAS 82211-24-3 CH$LINK: INCHIKEY PFDCOZXELJAUTR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014291.txt b/BAFG/MSBNK-BAFG-CSL23111014291.txt index e2c6d23ad0a..b10dfeef7cd 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014291.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014291.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)C(C2=C(C=CC(=C2)Cl)NC(=O)C3=CC=NC=C3)O CH$IUPAC: InChI=1S/C19H15ClN2O2/c20-15-6-7-17(22-19(24)14-8-10-21-11-9-14)16(12-15)18(23)13-4-2-1-3-5-13/h1-12,18,23H,(H,22,24) CH$LINK: CAS 82211-24-3 CH$LINK: INCHIKEY PFDCOZXELJAUTR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014292.txt b/BAFG/MSBNK-BAFG-CSL23111014292.txt index 0ad9f7a1a80..53555717820 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014292.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014292.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)C(C2=C(C=CC(=C2)Cl)NC(=O)C3=CC=NC=C3)O CH$IUPAC: InChI=1S/C19H15ClN2O2/c20-15-6-7-17(22-19(24)14-8-10-21-11-9-14)16(12-15)18(23)13-4-2-1-3-5-13/h1-12,18,23H,(H,22,24) CH$LINK: CAS 82211-24-3 CH$LINK: INCHIKEY PFDCOZXELJAUTR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014293.txt b/BAFG/MSBNK-BAFG-CSL23111014293.txt index b3c0cfe541b..7fd22ed7e68 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014293.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014293.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)C(C2=C(C=CC(=C2)Cl)NC(=O)C3=CC=NC=C3)O CH$IUPAC: InChI=1S/C19H15ClN2O2/c20-15-6-7-17(22-19(24)14-8-10-21-11-9-14)16(12-15)18(23)13-4-2-1-3-5-13/h1-12,18,23H,(H,22,24) CH$LINK: CAS 82211-24-3 CH$LINK: INCHIKEY PFDCOZXELJAUTR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014294.txt b/BAFG/MSBNK-BAFG-CSL23111014294.txt index 887fad7086c..db4ad5c5a58 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014294.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014294.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)C(C2=C(C=CC(=C2)Cl)NC(=O)C3=CC=NC=C3)O CH$IUPAC: InChI=1S/C19H15ClN2O2/c20-15-6-7-17(22-19(24)14-8-10-21-11-9-14)16(12-15)18(23)13-4-2-1-3-5-13/h1-12,18,23H,(H,22,24) CH$LINK: CAS 82211-24-3 CH$LINK: INCHIKEY PFDCOZXELJAUTR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014295.txt b/BAFG/MSBNK-BAFG-CSL23111014295.txt index 76df2d5b070..3877c6c9bfc 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014295.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014295.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)C(C2=C(C=CC(=C2)Cl)NC(=O)C3=CC=NC=C3)O CH$IUPAC: InChI=1S/C19H15ClN2O2/c20-15-6-7-17(22-19(24)14-8-10-21-11-9-14)16(12-15)18(23)13-4-2-1-3-5-13/h1-12,18,23H,(H,22,24) CH$LINK: CAS 82211-24-3 CH$LINK: INCHIKEY PFDCOZXELJAUTR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014296.txt b/BAFG/MSBNK-BAFG-CSL23111014296.txt index 1cc7eeb2185..f7b3222e1c9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014296.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014296.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)C(C2=C(C=CC(=C2)Cl)NC(=O)C3=CC=NC=C3)O CH$IUPAC: InChI=1S/C19H15ClN2O2/c20-15-6-7-17(22-19(24)14-8-10-21-11-9-14)16(12-15)18(23)13-4-2-1-3-5-13/h1-12,18,23H,(H,22,24) CH$LINK: CAS 82211-24-3 CH$LINK: INCHIKEY PFDCOZXELJAUTR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014297.txt b/BAFG/MSBNK-BAFG-CSL23111014297.txt index 35ccfe29c51..7b6db20a0f3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014297.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014297.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)C(C2=C(C=CC(=C2)Cl)NC(=O)C3=CC=NC=C3)O CH$IUPAC: InChI=1S/C19H15ClN2O2/c20-15-6-7-17(22-19(24)14-8-10-21-11-9-14)16(12-15)18(23)13-4-2-1-3-5-13/h1-12,18,23H,(H,22,24) CH$LINK: CAS 82211-24-3 CH$LINK: INCHIKEY PFDCOZXELJAUTR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014298.txt b/BAFG/MSBNK-BAFG-CSL23111014298.txt index f37fd35b3cc..0bbfa508b4b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014298.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014298.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)C(C2=C(C=CC(=C2)Cl)NC(=O)C3=CC=NC=C3)O CH$IUPAC: InChI=1S/C19H15ClN2O2/c20-15-6-7-17(22-19(24)14-8-10-21-11-9-14)16(12-15)18(23)13-4-2-1-3-5-13/h1-12,18,23H,(H,22,24) CH$LINK: CAS 82211-24-3 CH$LINK: INCHIKEY PFDCOZXELJAUTR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014299.txt b/BAFG/MSBNK-BAFG-CSL23111014299.txt index e6a2386643d..0f951b57f31 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014299.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014299.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)C(C2=C(C=CC(=C2)Cl)NC(=O)C3=CC=NC=C3)O CH$IUPAC: InChI=1S/C19H15ClN2O2/c20-15-6-7-17(22-19(24)14-8-10-21-11-9-14)16(12-15)18(23)13-4-2-1-3-5-13/h1-12,18,23H,(H,22,24) CH$LINK: CAS 82211-24-3 CH$LINK: INCHIKEY PFDCOZXELJAUTR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014300.txt b/BAFG/MSBNK-BAFG-CSL23111014300.txt index e2e8254b0b4..c1da8ccb652 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014300.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014300.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)C(C2=C(C=CC(=C2)Cl)NC(=O)C3=CC=NC=C3)O CH$IUPAC: InChI=1S/C19H15ClN2O2/c20-15-6-7-17(22-19(24)14-8-10-21-11-9-14)16(12-15)18(23)13-4-2-1-3-5-13/h1-12,18,23H,(H,22,24) CH$LINK: CAS 82211-24-3 CH$LINK: INCHIKEY PFDCOZXELJAUTR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014301.txt b/BAFG/MSBNK-BAFG-CSL23111014301.txt index 0811e0b9e21..2a177bb373c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014301.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014301.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)C(C2=C(C=CC(=C2)Cl)NC(=O)C3=CC=NC=C3)O CH$IUPAC: InChI=1S/C19H15ClN2O2/c20-15-6-7-17(22-19(24)14-8-10-21-11-9-14)16(12-15)18(23)13-4-2-1-3-5-13/h1-12,18,23H,(H,22,24) CH$LINK: CAS 82211-24-3 CH$LINK: INCHIKEY PFDCOZXELJAUTR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014302.txt b/BAFG/MSBNK-BAFG-CSL23111014302.txt index c20401bc037..45ba125a081 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014302.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014302.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)C(C2=C(C=CC(=C2)Cl)NC(=O)C3=CC=NC=C3)O CH$IUPAC: InChI=1S/C19H15ClN2O2/c20-15-6-7-17(22-19(24)14-8-10-21-11-9-14)16(12-15)18(23)13-4-2-1-3-5-13/h1-12,18,23H,(H,22,24) CH$LINK: CAS 82211-24-3 CH$LINK: INCHIKEY PFDCOZXELJAUTR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014303.txt b/BAFG/MSBNK-BAFG-CSL23111014303.txt index bfc60aa4822..704743a7679 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014303.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014303.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)C(C2=C(C=CC(=C2)Cl)NC(=O)C3=CC=NC=C3)O CH$IUPAC: InChI=1S/C19H15ClN2O2/c20-15-6-7-17(22-19(24)14-8-10-21-11-9-14)16(12-15)18(23)13-4-2-1-3-5-13/h1-12,18,23H,(H,22,24) CH$LINK: CAS 82211-24-3 CH$LINK: INCHIKEY PFDCOZXELJAUTR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014304.txt b/BAFG/MSBNK-BAFG-CSL23111014304.txt index b81565107b4..26eadc01f01 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014304.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014304.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN1CCN(C(=O)C1=O)C(=O)NC(C2=CC=C(C=C2)O)C(=O)NC3C4N(C3=O)C(=C(CS4)CS CH$IUPAC: InChI=1S/C25H27N9O8S2/c1-3-32-8-9-33(21(39)20(32)38)24(42)27-15(12-4-6-14(35)7-5-12)18(36)26-16-19(37)34-17(23(40)41)13(10-43-22(16)34)11-44-25-28-29-30-31(25)2/h4-7,15-16,22,35H,3,8-11H2,1-2H3,(H,26,36)(H,27,42)(H,40,41) CH$LINK: CAS 62893-19-0 CH$LINK: INCHIKEY GCFBRXLSHGKWDP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014305.txt b/BAFG/MSBNK-BAFG-CSL23111014305.txt index 653426d6013..944aa7b4a3f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014305.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014305.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN1CCN(C(=O)C1=O)C(=O)NC(C2=CC=C(C=C2)O)C(=O)NC3C4N(C3=O)C(=C(CS4)CS CH$IUPAC: InChI=1S/C25H27N9O8S2/c1-3-32-8-9-33(21(39)20(32)38)24(42)27-15(12-4-6-14(35)7-5-12)18(36)26-16-19(37)34-17(23(40)41)13(10-43-22(16)34)11-44-25-28-29-30-31(25)2/h4-7,15-16,22,35H,3,8-11H2,1-2H3,(H,26,36)(H,27,42)(H,40,41) CH$LINK: CAS 62893-19-0 CH$LINK: INCHIKEY GCFBRXLSHGKWDP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014306.txt b/BAFG/MSBNK-BAFG-CSL23111014306.txt index 8ff2e6cc66c..870530a4208 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014306.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014306.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN1CCN(C(=O)C1=O)C(=O)NC(C2=CC=C(C=C2)O)C(=O)NC3C4N(C3=O)C(=C(CS4)CS CH$IUPAC: InChI=1S/C25H27N9O8S2/c1-3-32-8-9-33(21(39)20(32)38)24(42)27-15(12-4-6-14(35)7-5-12)18(36)26-16-19(37)34-17(23(40)41)13(10-43-22(16)34)11-44-25-28-29-30-31(25)2/h4-7,15-16,22,35H,3,8-11H2,1-2H3,(H,26,36)(H,27,42)(H,40,41) CH$LINK: CAS 62893-19-0 CH$LINK: INCHIKEY GCFBRXLSHGKWDP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014307.txt b/BAFG/MSBNK-BAFG-CSL23111014307.txt index 89a8c7c5f00..f579afcd078 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014307.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014307.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN1CCN(C(=O)C1=O)C(=O)NC(C2=CC=C(C=C2)O)C(=O)NC3C4N(C3=O)C(=C(CS4)CS CH$IUPAC: InChI=1S/C25H27N9O8S2/c1-3-32-8-9-33(21(39)20(32)38)24(42)27-15(12-4-6-14(35)7-5-12)18(36)26-16-19(37)34-17(23(40)41)13(10-43-22(16)34)11-44-25-28-29-30-31(25)2/h4-7,15-16,22,35H,3,8-11H2,1-2H3,(H,26,36)(H,27,42)(H,40,41) CH$LINK: CAS 62893-19-0 CH$LINK: INCHIKEY GCFBRXLSHGKWDP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014308.txt b/BAFG/MSBNK-BAFG-CSL23111014308.txt index 874a099731d..143fb532528 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014308.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014308.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN1CCN(C(=O)C1=O)C(=O)NC(C2=CC=C(C=C2)O)C(=O)NC3C4N(C3=O)C(=C(CS4)CS CH$IUPAC: InChI=1S/C25H27N9O8S2/c1-3-32-8-9-33(21(39)20(32)38)24(42)27-15(12-4-6-14(35)7-5-12)18(36)26-16-19(37)34-17(23(40)41)13(10-43-22(16)34)11-44-25-28-29-30-31(25)2/h4-7,15-16,22,35H,3,8-11H2,1-2H3,(H,26,36)(H,27,42)(H,40,41) CH$LINK: CAS 62893-19-0 CH$LINK: INCHIKEY GCFBRXLSHGKWDP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014309.txt b/BAFG/MSBNK-BAFG-CSL23111014309.txt index e3afbc0982e..3116e4749b7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014309.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014309.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN1CCN(C(=O)C1=O)C(=O)NC(C2=CC=C(C=C2)O)C(=O)NC3C4N(C3=O)C(=C(CS4)CS CH$IUPAC: InChI=1S/C25H27N9O8S2/c1-3-32-8-9-33(21(39)20(32)38)24(42)27-15(12-4-6-14(35)7-5-12)18(36)26-16-19(37)34-17(23(40)41)13(10-43-22(16)34)11-44-25-28-29-30-31(25)2/h4-7,15-16,22,35H,3,8-11H2,1-2H3,(H,26,36)(H,27,42)(H,40,41) CH$LINK: CAS 62893-19-0 CH$LINK: INCHIKEY GCFBRXLSHGKWDP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014310.txt b/BAFG/MSBNK-BAFG-CSL23111014310.txt index 3114d316c94..06be7e03ef0 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014310.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014310.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN1CCN(C(=O)C1=O)C(=O)NC(C2=CC=C(C=C2)O)C(=O)NC3C4N(C3=O)C(=C(CS4)CS CH$IUPAC: InChI=1S/C25H27N9O8S2/c1-3-32-8-9-33(21(39)20(32)38)24(42)27-15(12-4-6-14(35)7-5-12)18(36)26-16-19(37)34-17(23(40)41)13(10-43-22(16)34)11-44-25-28-29-30-31(25)2/h4-7,15-16,22,35H,3,8-11H2,1-2H3,(H,26,36)(H,27,42)(H,40,41) CH$LINK: CAS 62893-19-0 CH$LINK: INCHIKEY GCFBRXLSHGKWDP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014311.txt b/BAFG/MSBNK-BAFG-CSL23111014311.txt index 2be17ad398a..8401ef6c1ad 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014311.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014311.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN1CCN(C(=O)C1=O)C(=O)NC(C2=CC=C(C=C2)O)C(=O)NC3C4N(C3=O)C(=C(CS4)CS CH$IUPAC: InChI=1S/C25H27N9O8S2/c1-3-32-8-9-33(21(39)20(32)38)24(42)27-15(12-4-6-14(35)7-5-12)18(36)26-16-19(37)34-17(23(40)41)13(10-43-22(16)34)11-44-25-28-29-30-31(25)2/h4-7,15-16,22,35H,3,8-11H2,1-2H3,(H,26,36)(H,27,42)(H,40,41) CH$LINK: CAS 62893-19-0 CH$LINK: INCHIKEY GCFBRXLSHGKWDP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014312.txt b/BAFG/MSBNK-BAFG-CSL23111014312.txt index 9d99960e943..96c27b3ea10 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014312.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014312.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN1CCN(C(=O)C1=O)C(=O)NC(C2=CC=C(C=C2)O)C(=O)NC3C4N(C3=O)C(=C(CS4)CS CH$IUPAC: InChI=1S/C25H27N9O8S2/c1-3-32-8-9-33(21(39)20(32)38)24(42)27-15(12-4-6-14(35)7-5-12)18(36)26-16-19(37)34-17(23(40)41)13(10-43-22(16)34)11-44-25-28-29-30-31(25)2/h4-7,15-16,22,35H,3,8-11H2,1-2H3,(H,26,36)(H,27,42)(H,40,41) CH$LINK: CAS 62893-19-0 CH$LINK: INCHIKEY GCFBRXLSHGKWDP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014313.txt b/BAFG/MSBNK-BAFG-CSL23111014313.txt index 647bd404004..4c56c51592e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014313.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014313.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN1CCN(C(=O)C1=O)C(=O)NC(C2=CC=C(C=C2)O)C(=O)NC3C4N(C3=O)C(=C(CS4)CS CH$IUPAC: InChI=1S/C25H27N9O8S2/c1-3-32-8-9-33(21(39)20(32)38)24(42)27-15(12-4-6-14(35)7-5-12)18(36)26-16-19(37)34-17(23(40)41)13(10-43-22(16)34)11-44-25-28-29-30-31(25)2/h4-7,15-16,22,35H,3,8-11H2,1-2H3,(H,26,36)(H,27,42)(H,40,41) CH$LINK: CAS 62893-19-0 CH$LINK: INCHIKEY GCFBRXLSHGKWDP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014314.txt b/BAFG/MSBNK-BAFG-CSL23111014314.txt index 84d269f0082..56dfe1107e4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014314.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014314.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN1CCN(C(=O)C1=O)C(=O)NC(C2=CC=C(C=C2)O)C(=O)NC3C4N(C3=O)C(=C(CS4)CS CH$IUPAC: InChI=1S/C25H27N9O8S2/c1-3-32-8-9-33(21(39)20(32)38)24(42)27-15(12-4-6-14(35)7-5-12)18(36)26-16-19(37)34-17(23(40)41)13(10-43-22(16)34)11-44-25-28-29-30-31(25)2/h4-7,15-16,22,35H,3,8-11H2,1-2H3,(H,26,36)(H,27,42)(H,40,41) CH$LINK: CAS 62893-19-0 CH$LINK: INCHIKEY GCFBRXLSHGKWDP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014315.txt b/BAFG/MSBNK-BAFG-CSL23111014315.txt index 015f90ff947..00d2da4ffc1 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014315.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014315.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN1CCN(C(=O)C1=O)C(=O)NC(C2=CC=C(C=C2)O)C(=O)NC3C4N(C3=O)C(=C(CS4)CS CH$IUPAC: InChI=1S/C25H27N9O8S2/c1-3-32-8-9-33(21(39)20(32)38)24(42)27-15(12-4-6-14(35)7-5-12)18(36)26-16-19(37)34-17(23(40)41)13(10-43-22(16)34)11-44-25-28-29-30-31(25)2/h4-7,15-16,22,35H,3,8-11H2,1-2H3,(H,26,36)(H,27,42)(H,40,41) CH$LINK: CAS 62893-19-0 CH$LINK: INCHIKEY GCFBRXLSHGKWDP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014316.txt b/BAFG/MSBNK-BAFG-CSL23111014316.txt index 31ddbf44dae..4e576741a91 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014316.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014316.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOP(=S)(OCC)OC1=CC2=C(C=C1)C(=C(C(=O)O2)Cl)C CH$IUPAC: InChI=1S/C14H16ClO5PS/c1-4-17-21(22,18-5-2)20-10-6-7-11-9(3)13(15)14(16)19-12(11)8-10/h6-8H,4-5H2,1-3H3 CH$LINK: CAS 56-72-4 CH$LINK: INCHIKEY BXNANOICGRISHX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000145; Organic compounds; Phenylpropanoids and polyketides; Coumarins and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014317.txt b/BAFG/MSBNK-BAFG-CSL23111014317.txt index b3eb2ca4f67..6bda788694e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014317.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014317.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOP(=S)(OCC)OC1=CC2=C(C=C1)C(=C(C(=O)O2)Cl)C CH$IUPAC: InChI=1S/C14H16ClO5PS/c1-4-17-21(22,18-5-2)20-10-6-7-11-9(3)13(15)14(16)19-12(11)8-10/h6-8H,4-5H2,1-3H3 CH$LINK: CAS 56-72-4 CH$LINK: INCHIKEY BXNANOICGRISHX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000145; Organic compounds; Phenylpropanoids and polyketides; Coumarins and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014318.txt b/BAFG/MSBNK-BAFG-CSL23111014318.txt index ab1c7cc0628..0d59b71fba5 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014318.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014318.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOP(=S)(OCC)OC1=CC2=C(C=C1)C(=C(C(=O)O2)Cl)C CH$IUPAC: InChI=1S/C14H16ClO5PS/c1-4-17-21(22,18-5-2)20-10-6-7-11-9(3)13(15)14(16)19-12(11)8-10/h6-8H,4-5H2,1-3H3 CH$LINK: CAS 56-72-4 CH$LINK: INCHIKEY BXNANOICGRISHX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000145; Organic compounds; Phenylpropanoids and polyketides; Coumarins and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014319.txt b/BAFG/MSBNK-BAFG-CSL23111014319.txt index 07c2d702342..56be00f74f3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014319.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014319.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOP(=S)(OCC)OC1=CC2=C(C=C1)C(=C(C(=O)O2)Cl)C CH$IUPAC: InChI=1S/C14H16ClO5PS/c1-4-17-21(22,18-5-2)20-10-6-7-11-9(3)13(15)14(16)19-12(11)8-10/h6-8H,4-5H2,1-3H3 CH$LINK: CAS 56-72-4 CH$LINK: INCHIKEY BXNANOICGRISHX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000145; Organic compounds; Phenylpropanoids and polyketides; Coumarins and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014320.txt b/BAFG/MSBNK-BAFG-CSL23111014320.txt index 01361482942..68fce6e0674 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014320.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014320.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOP(=S)(OCC)OC1=CC2=C(C=C1)C(=C(C(=O)O2)Cl)C CH$IUPAC: InChI=1S/C14H16ClO5PS/c1-4-17-21(22,18-5-2)20-10-6-7-11-9(3)13(15)14(16)19-12(11)8-10/h6-8H,4-5H2,1-3H3 CH$LINK: CAS 56-72-4 CH$LINK: INCHIKEY BXNANOICGRISHX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000145; Organic compounds; Phenylpropanoids and polyketides; Coumarins and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014321.txt b/BAFG/MSBNK-BAFG-CSL23111014321.txt index c66d48f57a9..ee4919efccf 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014321.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014321.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOP(=S)(OCC)OC1=CC2=C(C=C1)C(=C(C(=O)O2)Cl)C CH$IUPAC: InChI=1S/C14H16ClO5PS/c1-4-17-21(22,18-5-2)20-10-6-7-11-9(3)13(15)14(16)19-12(11)8-10/h6-8H,4-5H2,1-3H3 CH$LINK: CAS 56-72-4 CH$LINK: INCHIKEY BXNANOICGRISHX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000145; Organic compounds; Phenylpropanoids and polyketides; Coumarins and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014322.txt b/BAFG/MSBNK-BAFG-CSL23111014322.txt index 7c6b8c7e199..f064c96df20 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014322.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014322.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOP(=S)(OCC)OC1=CC2=C(C=C1)C(=C(C(=O)O2)Cl)C CH$IUPAC: InChI=1S/C14H16ClO5PS/c1-4-17-21(22,18-5-2)20-10-6-7-11-9(3)13(15)14(16)19-12(11)8-10/h6-8H,4-5H2,1-3H3 CH$LINK: CAS 56-72-4 CH$LINK: INCHIKEY BXNANOICGRISHX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000145; Organic compounds; Phenylpropanoids and polyketides; Coumarins and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014323.txt b/BAFG/MSBNK-BAFG-CSL23111014323.txt index 59aba46d214..eefa82f4511 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014323.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014323.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOP(=S)(OCC)OC1=CC2=C(C=C1)C(=C(C(=O)O2)Cl)C CH$IUPAC: InChI=1S/C14H16ClO5PS/c1-4-17-21(22,18-5-2)20-10-6-7-11-9(3)13(15)14(16)19-12(11)8-10/h6-8H,4-5H2,1-3H3 CH$LINK: CAS 56-72-4 CH$LINK: INCHIKEY BXNANOICGRISHX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000145; Organic compounds; Phenylpropanoids and polyketides; Coumarins and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014324.txt b/BAFG/MSBNK-BAFG-CSL23111014324.txt index ebb99a60480..163981a7d6a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014324.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014324.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOP(=S)(OCC)OC1=CC2=C(C=C1)C(=C(C(=O)O2)Cl)C CH$IUPAC: InChI=1S/C14H16ClO5PS/c1-4-17-21(22,18-5-2)20-10-6-7-11-9(3)13(15)14(16)19-12(11)8-10/h6-8H,4-5H2,1-3H3 CH$LINK: CAS 56-72-4 CH$LINK: INCHIKEY BXNANOICGRISHX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000145; Organic compounds; Phenylpropanoids and polyketides; Coumarins and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014325.txt b/BAFG/MSBNK-BAFG-CSL23111014325.txt index b3fd967938b..ad4be134c48 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014325.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014325.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOP(=S)(OCC)OC1=CC2=C(C=C1)C(=C(C(=O)O2)Cl)C CH$IUPAC: InChI=1S/C14H16ClO5PS/c1-4-17-21(22,18-5-2)20-10-6-7-11-9(3)13(15)14(16)19-12(11)8-10/h6-8H,4-5H2,1-3H3 CH$LINK: CAS 56-72-4 CH$LINK: INCHIKEY BXNANOICGRISHX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000145; Organic compounds; Phenylpropanoids and polyketides; Coumarins and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014326.txt b/BAFG/MSBNK-BAFG-CSL23111014326.txt index c897f93a4aa..acfa6df07d0 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014326.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014326.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOP(=S)(OCC)OC1=CC2=C(C=C1)C(=C(C(=O)O2)Cl)C CH$IUPAC: InChI=1S/C14H16ClO5PS/c1-4-17-21(22,18-5-2)20-10-6-7-11-9(3)13(15)14(16)19-12(11)8-10/h6-8H,4-5H2,1-3H3 CH$LINK: CAS 56-72-4 CH$LINK: INCHIKEY BXNANOICGRISHX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000145; Organic compounds; Phenylpropanoids and polyketides; Coumarins and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014327.txt b/BAFG/MSBNK-BAFG-CSL23111014327.txt index 2a7471a8d1b..9a8a421b540 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014327.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014327.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOP(=S)(OCC)OC1=CC2=C(C=C1)C(=C(C(=O)O2)Cl)C CH$IUPAC: InChI=1S/C14H16ClO5PS/c1-4-17-21(22,18-5-2)20-10-6-7-11-9(3)13(15)14(16)19-12(11)8-10/h6-8H,4-5H2,1-3H3 CH$LINK: CAS 56-72-4 CH$LINK: INCHIKEY BXNANOICGRISHX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000145; Organic compounds; Phenylpropanoids and polyketides; Coumarins and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014328.txt b/BAFG/MSBNK-BAFG-CSL23111014328.txt index e563e7e8877..1d347990ea0 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014328.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014328.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOP(=S)(OCC)OC1=CC2=C(C=C1)C(=C(C(=O)O2)Cl)C CH$IUPAC: InChI=1S/C14H16ClO5PS/c1-4-17-21(22,18-5-2)20-10-6-7-11-9(3)13(15)14(16)19-12(11)8-10/h6-8H,4-5H2,1-3H3 CH$LINK: CAS 56-72-4 CH$LINK: INCHIKEY BXNANOICGRISHX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000145; Organic compounds; Phenylpropanoids and polyketides; Coumarins and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014329.txt b/BAFG/MSBNK-BAFG-CSL23111014329.txt index 5dbd18b8933..6d9f9cc3108 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014329.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014329.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOP(=S)(OCC)OC1=CC2=C(C=C1)C(=C(C(=O)O2)Cl)C CH$IUPAC: InChI=1S/C14H16ClO5PS/c1-4-17-21(22,18-5-2)20-10-6-7-11-9(3)13(15)14(16)19-12(11)8-10/h6-8H,4-5H2,1-3H3 CH$LINK: CAS 56-72-4 CH$LINK: INCHIKEY BXNANOICGRISHX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000145; Organic compounds; Phenylpropanoids and polyketides; Coumarins and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014330.txt b/BAFG/MSBNK-BAFG-CSL23111014330.txt index 42dc79287d7..251e2041fd2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014330.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014330.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOP(=S)(OCC)OC1=CC2=C(C=C1)C(=C(C(=O)O2)Cl)C CH$IUPAC: InChI=1S/C14H16ClO5PS/c1-4-17-21(22,18-5-2)20-10-6-7-11-9(3)13(15)14(16)19-12(11)8-10/h6-8H,4-5H2,1-3H3 CH$LINK: CAS 56-72-4 CH$LINK: INCHIKEY BXNANOICGRISHX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000145; Organic compounds; Phenylpropanoids and polyketides; Coumarins and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014331.txt b/BAFG/MSBNK-BAFG-CSL23111014331.txt index c3ca25e7405..1d9ddbf9fd0 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014331.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014331.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOP(=S)(OCC)OC1=CC2=C(C=C1)C(=C(C(=O)O2)Cl)C CH$IUPAC: InChI=1S/C14H16ClO5PS/c1-4-17-21(22,18-5-2)20-10-6-7-11-9(3)13(15)14(16)19-12(11)8-10/h6-8H,4-5H2,1-3H3 CH$LINK: CAS 56-72-4 CH$LINK: INCHIKEY BXNANOICGRISHX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000145; Organic compounds; Phenylpropanoids and polyketides; Coumarins and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014332.txt b/BAFG/MSBNK-BAFG-CSL23111014332.txt index 3ecd395a75b..2e823c34231 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014332.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014332.txt @@ -15,6 +15,7 @@ CH$SMILES: COP(=O)(C(C(Cl)(Cl)Cl)O)OC CH$IUPAC: InChI=1S/C4H8Cl3O4P/c1-10-12(9,11-2)3(8)4(5,6)7/h3,8H,1-2H3 CH$LINK: CAS 52-68-6 CH$LINK: INCHIKEY NFACJZMKEDPNKN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003893; Organic compounds; Organic acids and derivatives; Organic phosphonic acids and derivatives; Phosphonic acid diesters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014333.txt b/BAFG/MSBNK-BAFG-CSL23111014333.txt index b909b46e9ea..84b30e3a059 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014333.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014333.txt @@ -15,6 +15,7 @@ CH$SMILES: COP(=O)(C(C(Cl)(Cl)Cl)O)OC CH$IUPAC: InChI=1S/C4H8Cl3O4P/c1-10-12(9,11-2)3(8)4(5,6)7/h3,8H,1-2H3 CH$LINK: CAS 52-68-6 CH$LINK: INCHIKEY NFACJZMKEDPNKN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003893; Organic compounds; Organic acids and derivatives; Organic phosphonic acids and derivatives; Phosphonic acid diesters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014334.txt b/BAFG/MSBNK-BAFG-CSL23111014334.txt index 48acf51a9de..473471abbf8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014334.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014334.txt @@ -15,6 +15,7 @@ CH$SMILES: COP(=O)(C(C(Cl)(Cl)Cl)O)OC CH$IUPAC: InChI=1S/C4H8Cl3O4P/c1-10-12(9,11-2)3(8)4(5,6)7/h3,8H,1-2H3 CH$LINK: CAS 52-68-6 CH$LINK: INCHIKEY NFACJZMKEDPNKN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003893; Organic compounds; Organic acids and derivatives; Organic phosphonic acids and derivatives; Phosphonic acid diesters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014335.txt b/BAFG/MSBNK-BAFG-CSL23111014335.txt index 62215df2b85..0c3cd551e9d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014335.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014335.txt @@ -15,6 +15,7 @@ CH$SMILES: COP(=O)(C(C(Cl)(Cl)Cl)O)OC CH$IUPAC: InChI=1S/C4H8Cl3O4P/c1-10-12(9,11-2)3(8)4(5,6)7/h3,8H,1-2H3 CH$LINK: CAS 52-68-6 CH$LINK: INCHIKEY NFACJZMKEDPNKN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003893; Organic compounds; Organic acids and derivatives; Organic phosphonic acids and derivatives; Phosphonic acid diesters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014336.txt b/BAFG/MSBNK-BAFG-CSL23111014336.txt index c6a8099f3e0..b32e992105b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014336.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014336.txt @@ -15,6 +15,7 @@ CH$SMILES: COP(=O)(C(C(Cl)(Cl)Cl)O)OC CH$IUPAC: InChI=1S/C4H8Cl3O4P/c1-10-12(9,11-2)3(8)4(5,6)7/h3,8H,1-2H3 CH$LINK: CAS 52-68-6 CH$LINK: INCHIKEY NFACJZMKEDPNKN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003893; Organic compounds; Organic acids and derivatives; Organic phosphonic acids and derivatives; Phosphonic acid diesters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014337.txt b/BAFG/MSBNK-BAFG-CSL23111014337.txt index c6cd3beb698..5eea29c9513 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014337.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014337.txt @@ -15,6 +15,7 @@ CH$SMILES: COP(=O)(C(C(Cl)(Cl)Cl)O)OC CH$IUPAC: InChI=1S/C4H8Cl3O4P/c1-10-12(9,11-2)3(8)4(5,6)7/h3,8H,1-2H3 CH$LINK: CAS 52-68-6 CH$LINK: INCHIKEY NFACJZMKEDPNKN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003893; Organic compounds; Organic acids and derivatives; Organic phosphonic acids and derivatives; Phosphonic acid diesters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014338.txt b/BAFG/MSBNK-BAFG-CSL23111014338.txt index 73000435ebf..4707f3ddfd1 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014338.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014338.txt @@ -15,6 +15,7 @@ CH$SMILES: COP(=O)(C(C(Cl)(Cl)Cl)O)OC CH$IUPAC: InChI=1S/C4H8Cl3O4P/c1-10-12(9,11-2)3(8)4(5,6)7/h3,8H,1-2H3 CH$LINK: CAS 52-68-6 CH$LINK: INCHIKEY NFACJZMKEDPNKN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003893; Organic compounds; Organic acids and derivatives; Organic phosphonic acids and derivatives; Phosphonic acid diesters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014339.txt b/BAFG/MSBNK-BAFG-CSL23111014339.txt index c5508f7109e..092e628b420 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014339.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014339.txt @@ -15,6 +15,7 @@ CH$SMILES: COP(=O)(C(C(Cl)(Cl)Cl)O)OC CH$IUPAC: InChI=1S/C4H8Cl3O4P/c1-10-12(9,11-2)3(8)4(5,6)7/h3,8H,1-2H3 CH$LINK: CAS 52-68-6 CH$LINK: INCHIKEY NFACJZMKEDPNKN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003893; Organic compounds; Organic acids and derivatives; Organic phosphonic acids and derivatives; Phosphonic acid diesters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014340.txt b/BAFG/MSBNK-BAFG-CSL23111014340.txt index 33b1de585d2..cc22c289d75 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014340.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014340.txt @@ -15,6 +15,7 @@ CH$SMILES: COP(=O)(C(C(Cl)(Cl)Cl)O)OC CH$IUPAC: InChI=1S/C4H8Cl3O4P/c1-10-12(9,11-2)3(8)4(5,6)7/h3,8H,1-2H3 CH$LINK: CAS 52-68-6 CH$LINK: INCHIKEY NFACJZMKEDPNKN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003893; Organic compounds; Organic acids and derivatives; Organic phosphonic acids and derivatives; Phosphonic acid diesters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014341.txt b/BAFG/MSBNK-BAFG-CSL23111014341.txt index b9b76c10a66..44236f9d497 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014341.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014341.txt @@ -15,6 +15,7 @@ CH$SMILES: COP(=O)(C(C(Cl)(Cl)Cl)O)OC CH$IUPAC: InChI=1S/C4H8Cl3O4P/c1-10-12(9,11-2)3(8)4(5,6)7/h3,8H,1-2H3 CH$LINK: CAS 52-68-6 CH$LINK: INCHIKEY NFACJZMKEDPNKN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003893; Organic compounds; Organic acids and derivatives; Organic phosphonic acids and derivatives; Phosphonic acid diesters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014342.txt b/BAFG/MSBNK-BAFG-CSL23111014342.txt index b15e77304ca..617c233e18c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014342.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014342.txt @@ -15,6 +15,7 @@ CH$SMILES: COP(=O)(C(C(Cl)(Cl)Cl)O)OC CH$IUPAC: InChI=1S/C4H8Cl3O4P/c1-10-12(9,11-2)3(8)4(5,6)7/h3,8H,1-2H3 CH$LINK: CAS 52-68-6 CH$LINK: INCHIKEY NFACJZMKEDPNKN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003893; Organic compounds; Organic acids and derivatives; Organic phosphonic acids and derivatives; Phosphonic acid diesters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014343.txt b/BAFG/MSBNK-BAFG-CSL23111014343.txt index 01b6f91acd3..2242e268de6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014343.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014343.txt @@ -15,6 +15,7 @@ CH$SMILES: COP(=O)(C(C(Cl)(Cl)Cl)O)OC CH$IUPAC: InChI=1S/C4H8Cl3O4P/c1-10-12(9,11-2)3(8)4(5,6)7/h3,8H,1-2H3 CH$LINK: CAS 52-68-6 CH$LINK: INCHIKEY NFACJZMKEDPNKN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003893; Organic compounds; Organic acids and derivatives; Organic phosphonic acids and derivatives; Phosphonic acid diesters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014344.txt b/BAFG/MSBNK-BAFG-CSL23111014344.txt index f535032af9e..dbe90465471 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014344.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014344.txt @@ -15,6 +15,7 @@ CH$SMILES: COP(=O)(C(C(Cl)(Cl)Cl)O)OC CH$IUPAC: InChI=1S/C4H8Cl3O4P/c1-10-12(9,11-2)3(8)4(5,6)7/h3,8H,1-2H3 CH$LINK: CAS 52-68-6 CH$LINK: INCHIKEY NFACJZMKEDPNKN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003893; Organic compounds; Organic acids and derivatives; Organic phosphonic acids and derivatives; Phosphonic acid diesters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014345.txt b/BAFG/MSBNK-BAFG-CSL23111014345.txt index 88717b4ea06..9d31a22bf82 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014345.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014345.txt @@ -15,6 +15,7 @@ CH$SMILES: COP(=O)(C(C(Cl)(Cl)Cl)O)OC CH$IUPAC: InChI=1S/C4H8Cl3O4P/c1-10-12(9,11-2)3(8)4(5,6)7/h3,8H,1-2H3 CH$LINK: CAS 52-68-6 CH$LINK: INCHIKEY NFACJZMKEDPNKN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003893; Organic compounds; Organic acids and derivatives; Organic phosphonic acids and derivatives; Phosphonic acid diesters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014346.txt b/BAFG/MSBNK-BAFG-CSL23111014346.txt index 160c1f138a2..51febe9fbec 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014346.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014346.txt @@ -15,6 +15,7 @@ CH$SMILES: COP(=O)(C(C(Cl)(Cl)Cl)O)OC CH$IUPAC: InChI=1S/C4H8Cl3O4P/c1-10-12(9,11-2)3(8)4(5,6)7/h3,8H,1-2H3 CH$LINK: CAS 52-68-6 CH$LINK: INCHIKEY NFACJZMKEDPNKN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003893; Organic compounds; Organic acids and derivatives; Organic phosphonic acids and derivatives; Phosphonic acid diesters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014347.txt b/BAFG/MSBNK-BAFG-CSL23111014347.txt index 79f54e31ee3..bd3f6a2f4d4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014347.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014347.txt @@ -15,6 +15,7 @@ CH$SMILES: COP(=O)(C(C(Cl)(Cl)Cl)O)OC CH$IUPAC: InChI=1S/C4H8Cl3O4P/c1-10-12(9,11-2)3(8)4(5,6)7/h3,8H,1-2H3 CH$LINK: CAS 52-68-6 CH$LINK: INCHIKEY NFACJZMKEDPNKN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003893; Organic compounds; Organic acids and derivatives; Organic phosphonic acids and derivatives; Phosphonic acid diesters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014348.txt b/BAFG/MSBNK-BAFG-CSL23111014348.txt index da594106f63..a98a1aaf078 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014348.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014348.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1C=CC=C(C(=O)NC2=C(C3=C(C4=C(C(=C3O)C)OC(C4=O)(OC=CC(C(C(C(C(C(C1O) CH$IUPAC: InChI=1S/C43H51N3O11/c1-19-14-16-46-28(18-19)44-32-29-30-37(50)25(7)40-31(29)41(52)43(9,57-40)55-17-15-27(54-10)22(4)39(56-26(8)47)24(6)36(49)23(5)35(48)20(2)12-11-13-21(3)42(53)45-33(34(32)46)38(30)51/h11-18,20,22-24,27,35-36,39,48-51H,1-10H3,(H,45,53) CH$LINK: CAS 80621-81-4 CH$LINK: INCHIKEY NZCRJKRKKOLAOJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000064; Organic compounds; Phenylpropanoids and polyketides; Macrolactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014349.txt b/BAFG/MSBNK-BAFG-CSL23111014349.txt index ad788001d3f..4c7e064dfca 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014349.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014349.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1C=CC=C(C(=O)NC2=C(C3=C(C4=C(C(=C3O)C)OC(C4=O)(OC=CC(C(C(C(C(C(C1O) CH$IUPAC: InChI=1S/C43H51N3O11/c1-19-14-16-46-28(18-19)44-32-29-30-37(50)25(7)40-31(29)41(52)43(9,57-40)55-17-15-27(54-10)22(4)39(56-26(8)47)24(6)36(49)23(5)35(48)20(2)12-11-13-21(3)42(53)45-33(34(32)46)38(30)51/h11-18,20,22-24,27,35-36,39,48-51H,1-10H3,(H,45,53) CH$LINK: CAS 80621-81-4 CH$LINK: INCHIKEY NZCRJKRKKOLAOJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000064; Organic compounds; Phenylpropanoids and polyketides; Macrolactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014350.txt b/BAFG/MSBNK-BAFG-CSL23111014350.txt index 79976cb9992..377ba4c7250 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014350.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014350.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1C=CC=C(C(=O)NC2=C(C3=C(C4=C(C(=C3O)C)OC(C4=O)(OC=CC(C(C(C(C(C(C1O) CH$IUPAC: InChI=1S/C43H51N3O11/c1-19-14-16-46-28(18-19)44-32-29-30-37(50)25(7)40-31(29)41(52)43(9,57-40)55-17-15-27(54-10)22(4)39(56-26(8)47)24(6)36(49)23(5)35(48)20(2)12-11-13-21(3)42(53)45-33(34(32)46)38(30)51/h11-18,20,22-24,27,35-36,39,48-51H,1-10H3,(H,45,53) CH$LINK: CAS 80621-81-4 CH$LINK: INCHIKEY NZCRJKRKKOLAOJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000064; Organic compounds; Phenylpropanoids and polyketides; Macrolactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014351.txt b/BAFG/MSBNK-BAFG-CSL23111014351.txt index 71c8f315f90..5f30b9ed544 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014351.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014351.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1C=CC=C(C(=O)NC2=C(C3=C(C4=C(C(=C3O)C)OC(C4=O)(OC=CC(C(C(C(C(C(C1O) CH$IUPAC: InChI=1S/C43H51N3O11/c1-19-14-16-46-28(18-19)44-32-29-30-37(50)25(7)40-31(29)41(52)43(9,57-40)55-17-15-27(54-10)22(4)39(56-26(8)47)24(6)36(49)23(5)35(48)20(2)12-11-13-21(3)42(53)45-33(34(32)46)38(30)51/h11-18,20,22-24,27,35-36,39,48-51H,1-10H3,(H,45,53) CH$LINK: CAS 80621-81-4 CH$LINK: INCHIKEY NZCRJKRKKOLAOJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000064; Organic compounds; Phenylpropanoids and polyketides; Macrolactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014352.txt b/BAFG/MSBNK-BAFG-CSL23111014352.txt index 9b9b746e88f..116c12dc5e9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014352.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014352.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1C=CC=C(C(=O)NC2=C(C3=C(C4=C(C(=C3O)C)OC(C4=O)(OC=CC(C(C(C(C(C(C1O) CH$IUPAC: InChI=1S/C43H51N3O11/c1-19-14-16-46-28(18-19)44-32-29-30-37(50)25(7)40-31(29)41(52)43(9,57-40)55-17-15-27(54-10)22(4)39(56-26(8)47)24(6)36(49)23(5)35(48)20(2)12-11-13-21(3)42(53)45-33(34(32)46)38(30)51/h11-18,20,22-24,27,35-36,39,48-51H,1-10H3,(H,45,53) CH$LINK: CAS 80621-81-4 CH$LINK: INCHIKEY NZCRJKRKKOLAOJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000064; Organic compounds; Phenylpropanoids and polyketides; Macrolactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014353.txt b/BAFG/MSBNK-BAFG-CSL23111014353.txt index f196f8f299e..c2adf6ee4e5 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014353.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014353.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1C=CC=C(C(=O)NC2=C(C3=C(C4=C(C(=C3O)C)OC(C4=O)(OC=CC(C(C(C(C(C(C1O) CH$IUPAC: InChI=1S/C43H51N3O11/c1-19-14-16-46-28(18-19)44-32-29-30-37(50)25(7)40-31(29)41(52)43(9,57-40)55-17-15-27(54-10)22(4)39(56-26(8)47)24(6)36(49)23(5)35(48)20(2)12-11-13-21(3)42(53)45-33(34(32)46)38(30)51/h11-18,20,22-24,27,35-36,39,48-51H,1-10H3,(H,45,53) CH$LINK: CAS 80621-81-4 CH$LINK: INCHIKEY NZCRJKRKKOLAOJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000064; Organic compounds; Phenylpropanoids and polyketides; Macrolactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014354.txt b/BAFG/MSBNK-BAFG-CSL23111014354.txt index ee266aa0a11..d72e5e54d31 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014354.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014354.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1C=CC=C(C(=O)NC2=C(C3=C(C4=C(C(=C3O)C)OC(C4=O)(OC=CC(C(C(C(C(C(C1O) CH$IUPAC: InChI=1S/C43H51N3O11/c1-19-14-16-46-28(18-19)44-32-29-30-37(50)25(7)40-31(29)41(52)43(9,57-40)55-17-15-27(54-10)22(4)39(56-26(8)47)24(6)36(49)23(5)35(48)20(2)12-11-13-21(3)42(53)45-33(34(32)46)38(30)51/h11-18,20,22-24,27,35-36,39,48-51H,1-10H3,(H,45,53) CH$LINK: CAS 80621-81-4 CH$LINK: INCHIKEY NZCRJKRKKOLAOJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000064; Organic compounds; Phenylpropanoids and polyketides; Macrolactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014355.txt b/BAFG/MSBNK-BAFG-CSL23111014355.txt index 22dba3db649..864abb82bb7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014355.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014355.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1C=CC=C(C(=O)NC2=C(C3=C(C4=C(C(=C3O)C)OC(C4=O)(OC=CC(C(C(C(C(C(C1O) CH$IUPAC: InChI=1S/C43H51N3O11/c1-19-14-16-46-28(18-19)44-32-29-30-37(50)25(7)40-31(29)41(52)43(9,57-40)55-17-15-27(54-10)22(4)39(56-26(8)47)24(6)36(49)23(5)35(48)20(2)12-11-13-21(3)42(53)45-33(34(32)46)38(30)51/h11-18,20,22-24,27,35-36,39,48-51H,1-10H3,(H,45,53) CH$LINK: CAS 80621-81-4 CH$LINK: INCHIKEY NZCRJKRKKOLAOJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000064; Organic compounds; Phenylpropanoids and polyketides; Macrolactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014356.txt b/BAFG/MSBNK-BAFG-CSL23111014356.txt index 3619609c27c..190cfb924f6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014356.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014356.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1C=CC=C(C(=O)NC2=C(C3=C(C4=C(C(=C3O)C)OC(C4=O)(OC=CC(C(C(C(C(C(C1O) CH$IUPAC: InChI=1S/C43H51N3O11/c1-19-14-16-46-28(18-19)44-32-29-30-37(50)25(7)40-31(29)41(52)43(9,57-40)55-17-15-27(54-10)22(4)39(56-26(8)47)24(6)36(49)23(5)35(48)20(2)12-11-13-21(3)42(53)45-33(34(32)46)38(30)51/h11-18,20,22-24,27,35-36,39,48-51H,1-10H3,(H,45,53) CH$LINK: CAS 80621-81-4 CH$LINK: INCHIKEY NZCRJKRKKOLAOJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000064; Organic compounds; Phenylpropanoids and polyketides; Macrolactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014357.txt b/BAFG/MSBNK-BAFG-CSL23111014357.txt index 0c13ce5a80e..ad807748fc5 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014357.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014357.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1C=CC=C(C(=O)NC2=C(C3=C(C4=C(C(=C3O)C)OC(C4=O)(OC=CC(C(C(C(C(C(C1O) CH$IUPAC: InChI=1S/C43H51N3O11/c1-19-14-16-46-28(18-19)44-32-29-30-37(50)25(7)40-31(29)41(52)43(9,57-40)55-17-15-27(54-10)22(4)39(56-26(8)47)24(6)36(49)23(5)35(48)20(2)12-11-13-21(3)42(53)45-33(34(32)46)38(30)51/h11-18,20,22-24,27,35-36,39,48-51H,1-10H3,(H,45,53) CH$LINK: CAS 80621-81-4 CH$LINK: INCHIKEY NZCRJKRKKOLAOJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000064; Organic compounds; Phenylpropanoids and polyketides; Macrolactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014358.txt b/BAFG/MSBNK-BAFG-CSL23111014358.txt index 835f435bc7f..2a864ac210f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014358.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014358.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1C=CC=C(C(=O)NC2=C(C3=C(C4=C(C(=C3O)C)OC(C4=O)(OC=CC(C(C(C(C(C(C1O) CH$IUPAC: InChI=1S/C43H51N3O11/c1-19-14-16-46-28(18-19)44-32-29-30-37(50)25(7)40-31(29)41(52)43(9,57-40)55-17-15-27(54-10)22(4)39(56-26(8)47)24(6)36(49)23(5)35(48)20(2)12-11-13-21(3)42(53)45-33(34(32)46)38(30)51/h11-18,20,22-24,27,35-36,39,48-51H,1-10H3,(H,45,53) CH$LINK: CAS 80621-81-4 CH$LINK: INCHIKEY NZCRJKRKKOLAOJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000064; Organic compounds; Phenylpropanoids and polyketides; Macrolactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014359.txt b/BAFG/MSBNK-BAFG-CSL23111014359.txt index 5d8ddc33e49..63902303cca 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014359.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014359.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1C=CC=C(C(=O)NC2=C(C3=C(C4=C(C(=C3O)C)OC(C4=O)(OC=CC(C(C(C(C(C(C1O) CH$IUPAC: InChI=1S/C43H51N3O11/c1-19-14-16-46-28(18-19)44-32-29-30-37(50)25(7)40-31(29)41(52)43(9,57-40)55-17-15-27(54-10)22(4)39(56-26(8)47)24(6)36(49)23(5)35(48)20(2)12-11-13-21(3)42(53)45-33(34(32)46)38(30)51/h11-18,20,22-24,27,35-36,39,48-51H,1-10H3,(H,45,53) CH$LINK: CAS 80621-81-4 CH$LINK: INCHIKEY NZCRJKRKKOLAOJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000064; Organic compounds; Phenylpropanoids and polyketides; Macrolactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014360.txt b/BAFG/MSBNK-BAFG-CSL23111014360.txt index c1aedf65e83..cdcd98051c9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014360.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014360.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1C=CC=C(C(=O)NC2=C(C3=C(C4=C(C(=C3O)C)OC(C4=O)(OC=CC(C(C(C(C(C(C1O) CH$IUPAC: InChI=1S/C43H51N3O11/c1-19-14-16-46-28(18-19)44-32-29-30-37(50)25(7)40-31(29)41(52)43(9,57-40)55-17-15-27(54-10)22(4)39(56-26(8)47)24(6)36(49)23(5)35(48)20(2)12-11-13-21(3)42(53)45-33(34(32)46)38(30)51/h11-18,20,22-24,27,35-36,39,48-51H,1-10H3,(H,45,53) CH$LINK: CAS 80621-81-4 CH$LINK: INCHIKEY NZCRJKRKKOLAOJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000064; Organic compounds; Phenylpropanoids and polyketides; Macrolactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014361.txt b/BAFG/MSBNK-BAFG-CSL23111014361.txt index d6189b008aa..9f8436299ee 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014361.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014361.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1C=CC=C(C(=O)NC2=C(C3=C(C4=C(C(=C3O)C)OC(C4=O)(OC=CC(C(C(C(C(C(C1O) CH$IUPAC: InChI=1S/C43H51N3O11/c1-19-14-16-46-28(18-19)44-32-29-30-37(50)25(7)40-31(29)41(52)43(9,57-40)55-17-15-27(54-10)22(4)39(56-26(8)47)24(6)36(49)23(5)35(48)20(2)12-11-13-21(3)42(53)45-33(34(32)46)38(30)51/h11-18,20,22-24,27,35-36,39,48-51H,1-10H3,(H,45,53) CH$LINK: CAS 80621-81-4 CH$LINK: INCHIKEY NZCRJKRKKOLAOJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000064; Organic compounds; Phenylpropanoids and polyketides; Macrolactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014362.txt b/BAFG/MSBNK-BAFG-CSL23111014362.txt index 6c26e5a9f70..0b258140940 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014362.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014362.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1C=CC=C(C(=O)NC2=C(C3=C(C4=C(C(=C3O)C)OC(C4=O)(OC=CC(C(C(C(C(C(C1O) CH$IUPAC: InChI=1S/C43H51N3O11/c1-19-14-16-46-28(18-19)44-32-29-30-37(50)25(7)40-31(29)41(52)43(9,57-40)55-17-15-27(54-10)22(4)39(56-26(8)47)24(6)36(49)23(5)35(48)20(2)12-11-13-21(3)42(53)45-33(34(32)46)38(30)51/h11-18,20,22-24,27,35-36,39,48-51H,1-10H3,(H,45,53) CH$LINK: CAS 80621-81-4 CH$LINK: INCHIKEY NZCRJKRKKOLAOJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000064; Organic compounds; Phenylpropanoids and polyketides; Macrolactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014363.txt b/BAFG/MSBNK-BAFG-CSL23111014363.txt index 688af45db96..fe87828466c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014363.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014363.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1C=CC=C(C(=O)NC2=C(C3=C(C4=C(C(=C3O)C)OC(C4=O)(OC=CC(C(C(C(C(C(C1O) CH$IUPAC: InChI=1S/C43H51N3O11/c1-19-14-16-46-28(18-19)44-32-29-30-37(50)25(7)40-31(29)41(52)43(9,57-40)55-17-15-27(54-10)22(4)39(56-26(8)47)24(6)36(49)23(5)35(48)20(2)12-11-13-21(3)42(53)45-33(34(32)46)38(30)51/h11-18,20,22-24,27,35-36,39,48-51H,1-10H3,(H,45,53) CH$LINK: CAS 80621-81-4 CH$LINK: INCHIKEY NZCRJKRKKOLAOJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000064; Organic compounds; Phenylpropanoids and polyketides; Macrolactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014364.txt b/BAFG/MSBNK-BAFG-CSL23111014364.txt index 1b0acc2282a..821ba96f9d6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014364.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014364.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(=NOCC=CCl)C1=C(CC(CC1=O)C2CCOCC2)O CH$IUPAC: InChI=1S/C17H24ClNO4/c1-2-14(19-23-7-3-6-18)17-15(20)10-13(11-16(17)21)12-4-8-22-9-5-12/h3,6,12-13,20H,2,4-5,7-11H2,1H3 CH$LINK: CAS 149979-41-9 CH$LINK: INCHIKEY IOYNQIMAUDJVEI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014365.txt b/BAFG/MSBNK-BAFG-CSL23111014365.txt index 415f7fb213c..8159b2aca14 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014365.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014365.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(=NOCC=CCl)C1=C(CC(CC1=O)C2CCOCC2)O CH$IUPAC: InChI=1S/C17H24ClNO4/c1-2-14(19-23-7-3-6-18)17-15(20)10-13(11-16(17)21)12-4-8-22-9-5-12/h3,6,12-13,20H,2,4-5,7-11H2,1H3 CH$LINK: CAS 149979-41-9 CH$LINK: INCHIKEY IOYNQIMAUDJVEI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014366.txt b/BAFG/MSBNK-BAFG-CSL23111014366.txt index 52562447302..93909b2df99 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014366.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014366.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(=NOCC=CCl)C1=C(CC(CC1=O)C2CCOCC2)O CH$IUPAC: InChI=1S/C17H24ClNO4/c1-2-14(19-23-7-3-6-18)17-15(20)10-13(11-16(17)21)12-4-8-22-9-5-12/h3,6,12-13,20H,2,4-5,7-11H2,1H3 CH$LINK: CAS 149979-41-9 CH$LINK: INCHIKEY IOYNQIMAUDJVEI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014367.txt b/BAFG/MSBNK-BAFG-CSL23111014367.txt index dc689c96bce..dca3ef55249 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014367.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014367.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(=NOCC=CCl)C1=C(CC(CC1=O)C2CCOCC2)O CH$IUPAC: InChI=1S/C17H24ClNO4/c1-2-14(19-23-7-3-6-18)17-15(20)10-13(11-16(17)21)12-4-8-22-9-5-12/h3,6,12-13,20H,2,4-5,7-11H2,1H3 CH$LINK: CAS 149979-41-9 CH$LINK: INCHIKEY IOYNQIMAUDJVEI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014368.txt b/BAFG/MSBNK-BAFG-CSL23111014368.txt index d2d25c7a496..825e45ce941 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014368.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014368.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(=NOCC=CCl)C1=C(CC(CC1=O)C2CCOCC2)O CH$IUPAC: InChI=1S/C17H24ClNO4/c1-2-14(19-23-7-3-6-18)17-15(20)10-13(11-16(17)21)12-4-8-22-9-5-12/h3,6,12-13,20H,2,4-5,7-11H2,1H3 CH$LINK: CAS 149979-41-9 CH$LINK: INCHIKEY IOYNQIMAUDJVEI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014369.txt b/BAFG/MSBNK-BAFG-CSL23111014369.txt index 07ab132b3ab..d9e94490652 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014369.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014369.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(=NOCC=CCl)C1=C(CC(CC1=O)C2CCOCC2)O CH$IUPAC: InChI=1S/C17H24ClNO4/c1-2-14(19-23-7-3-6-18)17-15(20)10-13(11-16(17)21)12-4-8-22-9-5-12/h3,6,12-13,20H,2,4-5,7-11H2,1H3 CH$LINK: CAS 149979-41-9 CH$LINK: INCHIKEY IOYNQIMAUDJVEI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014370.txt b/BAFG/MSBNK-BAFG-CSL23111014370.txt index 0b6ffc90fcf..a0bd58ce6ce 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014370.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014370.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(=NOCC=CCl)C1=C(CC(CC1=O)C2CCOCC2)O CH$IUPAC: InChI=1S/C17H24ClNO4/c1-2-14(19-23-7-3-6-18)17-15(20)10-13(11-16(17)21)12-4-8-22-9-5-12/h3,6,12-13,20H,2,4-5,7-11H2,1H3 CH$LINK: CAS 149979-41-9 CH$LINK: INCHIKEY IOYNQIMAUDJVEI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014371.txt b/BAFG/MSBNK-BAFG-CSL23111014371.txt index 81b2fe6e6ba..72d285f597b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014371.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014371.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(=NOCC=CCl)C1=C(CC(CC1=O)C2CCOCC2)O CH$IUPAC: InChI=1S/C17H24ClNO4/c1-2-14(19-23-7-3-6-18)17-15(20)10-13(11-16(17)21)12-4-8-22-9-5-12/h3,6,12-13,20H,2,4-5,7-11H2,1H3 CH$LINK: CAS 149979-41-9 CH$LINK: INCHIKEY IOYNQIMAUDJVEI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014372.txt b/BAFG/MSBNK-BAFG-CSL23111014372.txt index 586caa592c4..073d49f795e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014372.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014372.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(=NOCC=CCl)C1=C(CC(CC1=O)C2CCOCC2)O CH$IUPAC: InChI=1S/C17H24ClNO4/c1-2-14(19-23-7-3-6-18)17-15(20)10-13(11-16(17)21)12-4-8-22-9-5-12/h3,6,12-13,20H,2,4-5,7-11H2,1H3 CH$LINK: CAS 149979-41-9 CH$LINK: INCHIKEY IOYNQIMAUDJVEI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014373.txt b/BAFG/MSBNK-BAFG-CSL23111014373.txt index 21201278e0f..48ec816ee3c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014373.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014373.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(=NOCC=CCl)C1=C(CC(CC1=O)C2CCOCC2)O CH$IUPAC: InChI=1S/C17H24ClNO4/c1-2-14(19-23-7-3-6-18)17-15(20)10-13(11-16(17)21)12-4-8-22-9-5-12/h3,6,12-13,20H,2,4-5,7-11H2,1H3 CH$LINK: CAS 149979-41-9 CH$LINK: INCHIKEY IOYNQIMAUDJVEI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014374.txt b/BAFG/MSBNK-BAFG-CSL23111014374.txt index ce5095c48d2..256fc313cb2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014374.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014374.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(=NOCC=CCl)C1=C(CC(CC1=O)C2CCOCC2)O CH$IUPAC: InChI=1S/C17H24ClNO4/c1-2-14(19-23-7-3-6-18)17-15(20)10-13(11-16(17)21)12-4-8-22-9-5-12/h3,6,12-13,20H,2,4-5,7-11H2,1H3 CH$LINK: CAS 149979-41-9 CH$LINK: INCHIKEY IOYNQIMAUDJVEI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014375.txt b/BAFG/MSBNK-BAFG-CSL23111014375.txt index 1514670cac3..4fdd1632324 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014375.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014375.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(=NOCC=CCl)C1=C(CC(CC1=O)C2CCOCC2)O CH$IUPAC: InChI=1S/C17H24ClNO4/c1-2-14(19-23-7-3-6-18)17-15(20)10-13(11-16(17)21)12-4-8-22-9-5-12/h3,6,12-13,20H,2,4-5,7-11H2,1H3 CH$LINK: CAS 149979-41-9 CH$LINK: INCHIKEY IOYNQIMAUDJVEI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014376.txt b/BAFG/MSBNK-BAFG-CSL23111014376.txt index 15b1e18601e..6254988ed4d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014376.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014376.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(=NOCC=CCl)C1=C(CC(CC1=O)C2CCOCC2)O CH$IUPAC: InChI=1S/C17H24ClNO4/c1-2-14(19-23-7-3-6-18)17-15(20)10-13(11-16(17)21)12-4-8-22-9-5-12/h3,6,12-13,20H,2,4-5,7-11H2,1H3 CH$LINK: CAS 149979-41-9 CH$LINK: INCHIKEY IOYNQIMAUDJVEI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014377.txt b/BAFG/MSBNK-BAFG-CSL23111014377.txt index 962bb265cdc..bfb8cf8dad7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014377.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014377.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(=NOCC=CCl)C1=C(CC(CC1=O)C2CCOCC2)O CH$IUPAC: InChI=1S/C17H24ClNO4/c1-2-14(19-23-7-3-6-18)17-15(20)10-13(11-16(17)21)12-4-8-22-9-5-12/h3,6,12-13,20H,2,4-5,7-11H2,1H3 CH$LINK: CAS 149979-41-9 CH$LINK: INCHIKEY IOYNQIMAUDJVEI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014378.txt b/BAFG/MSBNK-BAFG-CSL23111014378.txt index 939bf7f00cc..cc34ea304af 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014378.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014378.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(=NOCC=CCl)C1=C(CC(CC1=O)C2CCOCC2)O CH$IUPAC: InChI=1S/C17H24ClNO4/c1-2-14(19-23-7-3-6-18)17-15(20)10-13(11-16(17)21)12-4-8-22-9-5-12/h3,6,12-13,20H,2,4-5,7-11H2,1H3 CH$LINK: CAS 149979-41-9 CH$LINK: INCHIKEY IOYNQIMAUDJVEI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014379.txt b/BAFG/MSBNK-BAFG-CSL23111014379.txt index 3a29d3c724f..0895f5dac86 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014379.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014379.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(=NOCC=CCl)C1=C(CC(CC1=O)C2CCOCC2)O CH$IUPAC: InChI=1S/C17H24ClNO4/c1-2-14(19-23-7-3-6-18)17-15(20)10-13(11-16(17)21)12-4-8-22-9-5-12/h3,6,12-13,20H,2,4-5,7-11H2,1H3 CH$LINK: CAS 149979-41-9 CH$LINK: INCHIKEY IOYNQIMAUDJVEI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014380.txt b/BAFG/MSBNK-BAFG-CSL23111014380.txt index 0f1ed41900f..02101e1c37a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014380.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014380.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)C(C2=C(C=CC(=C2)Cl)NC(=O)C3=CC=NC=C3)O CH$IUPAC: InChI=1S/C19H15ClN2O2/c20-15-6-7-17(22-19(24)14-8-10-21-11-9-14)16(12-15)18(23)13-4-2-1-3-5-13/h1-12,18,23H,(H,22,24) CH$LINK: CAS 82211-24-3 CH$LINK: INCHIKEY PFDCOZXELJAUTR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014381.txt b/BAFG/MSBNK-BAFG-CSL23111014381.txt index b5f9d7216dd..6b6aa09d754 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014381.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014381.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)C(C2=C(C=CC(=C2)Cl)NC(=O)C3=CC=NC=C3)O CH$IUPAC: InChI=1S/C19H15ClN2O2/c20-15-6-7-17(22-19(24)14-8-10-21-11-9-14)16(12-15)18(23)13-4-2-1-3-5-13/h1-12,18,23H,(H,22,24) CH$LINK: CAS 82211-24-3 CH$LINK: INCHIKEY PFDCOZXELJAUTR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014382.txt b/BAFG/MSBNK-BAFG-CSL23111014382.txt index dd19ef5074b..c1fcc1d755b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014382.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014382.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)C(C2=C(C=CC(=C2)Cl)NC(=O)C3=CC=NC=C3)O CH$IUPAC: InChI=1S/C19H15ClN2O2/c20-15-6-7-17(22-19(24)14-8-10-21-11-9-14)16(12-15)18(23)13-4-2-1-3-5-13/h1-12,18,23H,(H,22,24) CH$LINK: CAS 82211-24-3 CH$LINK: INCHIKEY PFDCOZXELJAUTR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014383.txt b/BAFG/MSBNK-BAFG-CSL23111014383.txt index 9705bd2a9e2..4d7be48f0a2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014383.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014383.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)C(C2=C(C=CC(=C2)Cl)NC(=O)C3=CC=NC=C3)O CH$IUPAC: InChI=1S/C19H15ClN2O2/c20-15-6-7-17(22-19(24)14-8-10-21-11-9-14)16(12-15)18(23)13-4-2-1-3-5-13/h1-12,18,23H,(H,22,24) CH$LINK: CAS 82211-24-3 CH$LINK: INCHIKEY PFDCOZXELJAUTR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014384.txt b/BAFG/MSBNK-BAFG-CSL23111014384.txt index 359ca368823..65ae7b0e353 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014384.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014384.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)C(C2=C(C=CC(=C2)Cl)NC(=O)C3=CC=NC=C3)O CH$IUPAC: InChI=1S/C19H15ClN2O2/c20-15-6-7-17(22-19(24)14-8-10-21-11-9-14)16(12-15)18(23)13-4-2-1-3-5-13/h1-12,18,23H,(H,22,24) CH$LINK: CAS 82211-24-3 CH$LINK: INCHIKEY PFDCOZXELJAUTR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014385.txt b/BAFG/MSBNK-BAFG-CSL23111014385.txt index f9bcf60c80d..0b7fd4d8008 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014385.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014385.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)C(C2=C(C=CC(=C2)Cl)NC(=O)C3=CC=NC=C3)O CH$IUPAC: InChI=1S/C19H15ClN2O2/c20-15-6-7-17(22-19(24)14-8-10-21-11-9-14)16(12-15)18(23)13-4-2-1-3-5-13/h1-12,18,23H,(H,22,24) CH$LINK: CAS 82211-24-3 CH$LINK: INCHIKEY PFDCOZXELJAUTR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014386.txt b/BAFG/MSBNK-BAFG-CSL23111014386.txt index f8decdf1c01..d136e0446f1 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014386.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014386.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)C(C2=C(C=CC(=C2)Cl)NC(=O)C3=CC=NC=C3)O CH$IUPAC: InChI=1S/C19H15ClN2O2/c20-15-6-7-17(22-19(24)14-8-10-21-11-9-14)16(12-15)18(23)13-4-2-1-3-5-13/h1-12,18,23H,(H,22,24) CH$LINK: CAS 82211-24-3 CH$LINK: INCHIKEY PFDCOZXELJAUTR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014387.txt b/BAFG/MSBNK-BAFG-CSL23111014387.txt index 171a3922214..715989089fc 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014387.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014387.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)C(C2=C(C=CC(=C2)Cl)NC(=O)C3=CC=NC=C3)O CH$IUPAC: InChI=1S/C19H15ClN2O2/c20-15-6-7-17(22-19(24)14-8-10-21-11-9-14)16(12-15)18(23)13-4-2-1-3-5-13/h1-12,18,23H,(H,22,24) CH$LINK: CAS 82211-24-3 CH$LINK: INCHIKEY PFDCOZXELJAUTR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014388.txt b/BAFG/MSBNK-BAFG-CSL23111014388.txt index 38db031ea8b..55ee1f240c0 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014388.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014388.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)C(C2=C(C=CC(=C2)Cl)NC(=O)C3=CC=NC=C3)O CH$IUPAC: InChI=1S/C19H15ClN2O2/c20-15-6-7-17(22-19(24)14-8-10-21-11-9-14)16(12-15)18(23)13-4-2-1-3-5-13/h1-12,18,23H,(H,22,24) CH$LINK: CAS 82211-24-3 CH$LINK: INCHIKEY PFDCOZXELJAUTR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014389.txt b/BAFG/MSBNK-BAFG-CSL23111014389.txt index b985245d245..8ec73770633 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014389.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014389.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)C(C2=C(C=CC(=C2)Cl)NC(=O)C3=CC=NC=C3)O CH$IUPAC: InChI=1S/C19H15ClN2O2/c20-15-6-7-17(22-19(24)14-8-10-21-11-9-14)16(12-15)18(23)13-4-2-1-3-5-13/h1-12,18,23H,(H,22,24) CH$LINK: CAS 82211-24-3 CH$LINK: INCHIKEY PFDCOZXELJAUTR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014390.txt b/BAFG/MSBNK-BAFG-CSL23111014390.txt index 3a2cb36e3a7..f48eedd083c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014390.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014390.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)C(C2=C(C=CC(=C2)Cl)NC(=O)C3=CC=NC=C3)O CH$IUPAC: InChI=1S/C19H15ClN2O2/c20-15-6-7-17(22-19(24)14-8-10-21-11-9-14)16(12-15)18(23)13-4-2-1-3-5-13/h1-12,18,23H,(H,22,24) CH$LINK: CAS 82211-24-3 CH$LINK: INCHIKEY PFDCOZXELJAUTR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014391.txt b/BAFG/MSBNK-BAFG-CSL23111014391.txt index 63484a32c74..e57d93fa280 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014391.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014391.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)C(C2=C(C=CC(=C2)Cl)NC(=O)C3=CC=NC=C3)O CH$IUPAC: InChI=1S/C19H15ClN2O2/c20-15-6-7-17(22-19(24)14-8-10-21-11-9-14)16(12-15)18(23)13-4-2-1-3-5-13/h1-12,18,23H,(H,22,24) CH$LINK: CAS 82211-24-3 CH$LINK: INCHIKEY PFDCOZXELJAUTR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014392.txt b/BAFG/MSBNK-BAFG-CSL23111014392.txt index af3c802bd91..6f00bb28335 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014392.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014392.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)C(C2=C(C=CC(=C2)Cl)NC(=O)C3=CC=NC=C3)O CH$IUPAC: InChI=1S/C19H15ClN2O2/c20-15-6-7-17(22-19(24)14-8-10-21-11-9-14)16(12-15)18(23)13-4-2-1-3-5-13/h1-12,18,23H,(H,22,24) CH$LINK: CAS 82211-24-3 CH$LINK: INCHIKEY PFDCOZXELJAUTR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014393.txt b/BAFG/MSBNK-BAFG-CSL23111014393.txt index c1ec73b1fd3..13e179eba65 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014393.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014393.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)C(C2=C(C=CC(=C2)Cl)NC(=O)C3=CC=NC=C3)O CH$IUPAC: InChI=1S/C19H15ClN2O2/c20-15-6-7-17(22-19(24)14-8-10-21-11-9-14)16(12-15)18(23)13-4-2-1-3-5-13/h1-12,18,23H,(H,22,24) CH$LINK: CAS 82211-24-3 CH$LINK: INCHIKEY PFDCOZXELJAUTR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014394.txt b/BAFG/MSBNK-BAFG-CSL23111014394.txt index b695a391d39..87acff7388c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014394.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014394.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)C(C2=C(C=CC(=C2)Cl)NC(=O)C3=CC=NC=C3)O CH$IUPAC: InChI=1S/C19H15ClN2O2/c20-15-6-7-17(22-19(24)14-8-10-21-11-9-14)16(12-15)18(23)13-4-2-1-3-5-13/h1-12,18,23H,(H,22,24) CH$LINK: CAS 82211-24-3 CH$LINK: INCHIKEY PFDCOZXELJAUTR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014395.txt b/BAFG/MSBNK-BAFG-CSL23111014395.txt index a491cd458e6..53ab385e001 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014395.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014395.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)C(C2=C(C=CC(=C2)Cl)NC(=O)C3=CC=NC=C3)O CH$IUPAC: InChI=1S/C19H15ClN2O2/c20-15-6-7-17(22-19(24)14-8-10-21-11-9-14)16(12-15)18(23)13-4-2-1-3-5-13/h1-12,18,23H,(H,22,24) CH$LINK: CAS 82211-24-3 CH$LINK: INCHIKEY PFDCOZXELJAUTR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014396.txt b/BAFG/MSBNK-BAFG-CSL23111014396.txt index ac0faf823a1..9eccbc950e3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014396.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014396.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC1CCCC(C(C(=O)C2=CC3C4CC(CC4C=CC3C2CC(=O)O1)OC5C(C(C(C(O5)C)OC)OC)O CH$IUPAC: InChI=1S/C41H65NO10/c1-10-26-12-11-13-34(52-36-17-16-33(42(5)6)23(3)48-36)22(2)37(44)32-20-30-28(31(32)21-35(43)50-26)15-14-25-18-27(19-29(25)30)51-41-40(47-9)39(46-8)38(45-7)24(4)49-41/h14-15,20,22-31,33-34,36,38-41H,10-13,16-19,21H2,1-9H3 CH$LINK: CAS 131929-60-7 CH$LINK: INCHIKEY SRJQTHAZUNRMPR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000011; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbohydrates and carbohydrate conjugates AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014397.txt b/BAFG/MSBNK-BAFG-CSL23111014397.txt index 5b777ae9118..76da7c5fc01 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014397.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014397.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC1CCCC(C(C(=O)C2=CC3C4CC(CC4C=CC3C2CC(=O)O1)OC5C(C(C(C(O5)C)OC)OC)O CH$IUPAC: InChI=1S/C41H65NO10/c1-10-26-12-11-13-34(52-36-17-16-33(42(5)6)23(3)48-36)22(2)37(44)32-20-30-28(31(32)21-35(43)50-26)15-14-25-18-27(19-29(25)30)51-41-40(47-9)39(46-8)38(45-7)24(4)49-41/h14-15,20,22-31,33-34,36,38-41H,10-13,16-19,21H2,1-9H3 CH$LINK: CAS 131929-60-7 CH$LINK: INCHIKEY SRJQTHAZUNRMPR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000011; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbohydrates and carbohydrate conjugates AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014398.txt b/BAFG/MSBNK-BAFG-CSL23111014398.txt index 04c2afe7803..4c419ca26d7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014398.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014398.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC1CCCC(C(C(=O)C2=CC3C4CC(CC4C=CC3C2CC(=O)O1)OC5C(C(C(C(O5)C)OC)OC)O CH$IUPAC: InChI=1S/C41H65NO10/c1-10-26-12-11-13-34(52-36-17-16-33(42(5)6)23(3)48-36)22(2)37(44)32-20-30-28(31(32)21-35(43)50-26)15-14-25-18-27(19-29(25)30)51-41-40(47-9)39(46-8)38(45-7)24(4)49-41/h14-15,20,22-31,33-34,36,38-41H,10-13,16-19,21H2,1-9H3 CH$LINK: CAS 131929-60-7 CH$LINK: INCHIKEY SRJQTHAZUNRMPR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000011; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbohydrates and carbohydrate conjugates AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014399.txt b/BAFG/MSBNK-BAFG-CSL23111014399.txt index b11e008f14d..60789accd17 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014399.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014399.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC1CCCC(C(C(=O)C2=CC3C4CC(CC4C=CC3C2CC(=O)O1)OC5C(C(C(C(O5)C)OC)OC)O CH$IUPAC: InChI=1S/C41H65NO10/c1-10-26-12-11-13-34(52-36-17-16-33(42(5)6)23(3)48-36)22(2)37(44)32-20-30-28(31(32)21-35(43)50-26)15-14-25-18-27(19-29(25)30)51-41-40(47-9)39(46-8)38(45-7)24(4)49-41/h14-15,20,22-31,33-34,36,38-41H,10-13,16-19,21H2,1-9H3 CH$LINK: CAS 131929-60-7 CH$LINK: INCHIKEY SRJQTHAZUNRMPR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000011; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbohydrates and carbohydrate conjugates AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014400.txt b/BAFG/MSBNK-BAFG-CSL23111014400.txt index ef273da6134..a93e89e90c7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014400.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014400.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC1CCCC(C(C(=O)C2=CC3C4CC(CC4C=CC3C2CC(=O)O1)OC5C(C(C(C(O5)C)OC)OC)O CH$IUPAC: InChI=1S/C41H65NO10/c1-10-26-12-11-13-34(52-36-17-16-33(42(5)6)23(3)48-36)22(2)37(44)32-20-30-28(31(32)21-35(43)50-26)15-14-25-18-27(19-29(25)30)51-41-40(47-9)39(46-8)38(45-7)24(4)49-41/h14-15,20,22-31,33-34,36,38-41H,10-13,16-19,21H2,1-9H3 CH$LINK: CAS 131929-60-7 CH$LINK: INCHIKEY SRJQTHAZUNRMPR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000011; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbohydrates and carbohydrate conjugates AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014401.txt b/BAFG/MSBNK-BAFG-CSL23111014401.txt index 397299c063b..7ee278d1563 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014401.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014401.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC1CCCC(C(C(=O)C2=CC3C4CC(CC4C=CC3C2CC(=O)O1)OC5C(C(C(C(O5)C)OC)OC)O CH$IUPAC: InChI=1S/C41H65NO10/c1-10-26-12-11-13-34(52-36-17-16-33(42(5)6)23(3)48-36)22(2)37(44)32-20-30-28(31(32)21-35(43)50-26)15-14-25-18-27(19-29(25)30)51-41-40(47-9)39(46-8)38(45-7)24(4)49-41/h14-15,20,22-31,33-34,36,38-41H,10-13,16-19,21H2,1-9H3 CH$LINK: CAS 131929-60-7 CH$LINK: INCHIKEY SRJQTHAZUNRMPR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000011; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbohydrates and carbohydrate conjugates AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014402.txt b/BAFG/MSBNK-BAFG-CSL23111014402.txt index 89aad8ba864..157feae18e4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014402.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014402.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC1CCCC(C(C(=O)C2=CC3C4CC(CC4C=CC3C2CC(=O)O1)OC5C(C(C(C(O5)C)OC)OC)O CH$IUPAC: InChI=1S/C41H65NO10/c1-10-26-12-11-13-34(52-36-17-16-33(42(5)6)23(3)48-36)22(2)37(44)32-20-30-28(31(32)21-35(43)50-26)15-14-25-18-27(19-29(25)30)51-41-40(47-9)39(46-8)38(45-7)24(4)49-41/h14-15,20,22-31,33-34,36,38-41H,10-13,16-19,21H2,1-9H3 CH$LINK: CAS 131929-60-7 CH$LINK: INCHIKEY SRJQTHAZUNRMPR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000011; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbohydrates and carbohydrate conjugates AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014403.txt b/BAFG/MSBNK-BAFG-CSL23111014403.txt index 393413c0a69..e78a54ec0f4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014403.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014403.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC1CCCC(C(C(=O)C2=CC3C4CC(CC4C=CC3C2CC(=O)O1)OC5C(C(C(C(O5)C)OC)OC)O CH$IUPAC: InChI=1S/C41H65NO10/c1-10-26-12-11-13-34(52-36-17-16-33(42(5)6)23(3)48-36)22(2)37(44)32-20-30-28(31(32)21-35(43)50-26)15-14-25-18-27(19-29(25)30)51-41-40(47-9)39(46-8)38(45-7)24(4)49-41/h14-15,20,22-31,33-34,36,38-41H,10-13,16-19,21H2,1-9H3 CH$LINK: CAS 131929-60-7 CH$LINK: INCHIKEY SRJQTHAZUNRMPR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000011; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbohydrates and carbohydrate conjugates AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014404.txt b/BAFG/MSBNK-BAFG-CSL23111014404.txt index 3f0f3fe4aad..53a7a9c0ba9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014404.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014404.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC1CCCC(C(C(=O)C2=CC3C4CC(CC4C=CC3C2CC(=O)O1)OC5C(C(C(C(O5)C)OC)OC)O CH$IUPAC: InChI=1S/C41H65NO10/c1-10-26-12-11-13-34(52-36-17-16-33(42(5)6)23(3)48-36)22(2)37(44)32-20-30-28(31(32)21-35(43)50-26)15-14-25-18-27(19-29(25)30)51-41-40(47-9)39(46-8)38(45-7)24(4)49-41/h14-15,20,22-31,33-34,36,38-41H,10-13,16-19,21H2,1-9H3 CH$LINK: CAS 131929-60-7 CH$LINK: INCHIKEY SRJQTHAZUNRMPR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000011; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbohydrates and carbohydrate conjugates AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014405.txt b/BAFG/MSBNK-BAFG-CSL23111014405.txt index ba7a5dc07cf..012a7b4d67d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014405.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014405.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC1CCCC(C(C(=O)C2=CC3C4CC(CC4C=CC3C2CC(=O)O1)OC5C(C(C(C(O5)C)OC)OC)O CH$IUPAC: InChI=1S/C41H65NO10/c1-10-26-12-11-13-34(52-36-17-16-33(42(5)6)23(3)48-36)22(2)37(44)32-20-30-28(31(32)21-35(43)50-26)15-14-25-18-27(19-29(25)30)51-41-40(47-9)39(46-8)38(45-7)24(4)49-41/h14-15,20,22-31,33-34,36,38-41H,10-13,16-19,21H2,1-9H3 CH$LINK: CAS 131929-60-7 CH$LINK: INCHIKEY SRJQTHAZUNRMPR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000011; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbohydrates and carbohydrate conjugates AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014406.txt b/BAFG/MSBNK-BAFG-CSL23111014406.txt index 66706eb5f60..682826704e5 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014406.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014406.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC1CCCC(C(C(=O)C2=CC3C4CC(CC4C=CC3C2CC(=O)O1)OC5C(C(C(C(O5)C)OC)OC)O CH$IUPAC: InChI=1S/C41H65NO10/c1-10-26-12-11-13-34(52-36-17-16-33(42(5)6)23(3)48-36)22(2)37(44)32-20-30-28(31(32)21-35(43)50-26)15-14-25-18-27(19-29(25)30)51-41-40(47-9)39(46-8)38(45-7)24(4)49-41/h14-15,20,22-31,33-34,36,38-41H,10-13,16-19,21H2,1-9H3 CH$LINK: CAS 131929-60-7 CH$LINK: INCHIKEY SRJQTHAZUNRMPR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000011; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbohydrates and carbohydrate conjugates AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014407.txt b/BAFG/MSBNK-BAFG-CSL23111014407.txt index 7b8c25e716e..d78175a7089 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014407.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014407.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC1CCCC(C(C(=O)C2=CC3C4CC(CC4C=CC3C2CC(=O)O1)OC5C(C(C(C(O5)C)OC)OC)O CH$IUPAC: InChI=1S/C41H65NO10/c1-10-26-12-11-13-34(52-36-17-16-33(42(5)6)23(3)48-36)22(2)37(44)32-20-30-28(31(32)21-35(43)50-26)15-14-25-18-27(19-29(25)30)51-41-40(47-9)39(46-8)38(45-7)24(4)49-41/h14-15,20,22-31,33-34,36,38-41H,10-13,16-19,21H2,1-9H3 CH$LINK: CAS 131929-60-7 CH$LINK: INCHIKEY SRJQTHAZUNRMPR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000011; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbohydrates and carbohydrate conjugates AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014408.txt b/BAFG/MSBNK-BAFG-CSL23111014408.txt index 800f1f245ed..7736436d1f1 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014408.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014408.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC1CCCC(C(C(=O)C2=CC3C4CC(CC4C=CC3C2CC(=O)O1)OC5C(C(C(C(O5)C)OC)OC)O CH$IUPAC: InChI=1S/C41H65NO10/c1-10-26-12-11-13-34(52-36-17-16-33(42(5)6)23(3)48-36)22(2)37(44)32-20-30-28(31(32)21-35(43)50-26)15-14-25-18-27(19-29(25)30)51-41-40(47-9)39(46-8)38(45-7)24(4)49-41/h14-15,20,22-31,33-34,36,38-41H,10-13,16-19,21H2,1-9H3 CH$LINK: CAS 131929-60-7 CH$LINK: INCHIKEY SRJQTHAZUNRMPR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000011; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbohydrates and carbohydrate conjugates AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014409.txt b/BAFG/MSBNK-BAFG-CSL23111014409.txt index 7f35e3cf88c..69b1f1b1af2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014409.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014409.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC1CCCC(C(C(=O)C2=CC3C4CC(CC4C=CC3C2CC(=O)O1)OC5C(C(C(C(O5)C)OC)OC)O CH$IUPAC: InChI=1S/C41H65NO10/c1-10-26-12-11-13-34(52-36-17-16-33(42(5)6)23(3)48-36)22(2)37(44)32-20-30-28(31(32)21-35(43)50-26)15-14-25-18-27(19-29(25)30)51-41-40(47-9)39(46-8)38(45-7)24(4)49-41/h14-15,20,22-31,33-34,36,38-41H,10-13,16-19,21H2,1-9H3 CH$LINK: CAS 131929-60-7 CH$LINK: INCHIKEY SRJQTHAZUNRMPR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000011; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbohydrates and carbohydrate conjugates AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014410.txt b/BAFG/MSBNK-BAFG-CSL23111014410.txt index 40dca275f13..06873ad78e8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014410.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014410.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC1CCCC(C(C(=O)C2=CC3C4CC(CC4C=CC3C2CC(=O)O1)OC5C(C(C(C(O5)C)OC)OC)O CH$IUPAC: InChI=1S/C41H65NO10/c1-10-26-12-11-13-34(52-36-17-16-33(42(5)6)23(3)48-36)22(2)37(44)32-20-30-28(31(32)21-35(43)50-26)15-14-25-18-27(19-29(25)30)51-41-40(47-9)39(46-8)38(45-7)24(4)49-41/h14-15,20,22-31,33-34,36,38-41H,10-13,16-19,21H2,1-9H3 CH$LINK: CAS 131929-60-7 CH$LINK: INCHIKEY SRJQTHAZUNRMPR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000011; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbohydrates and carbohydrate conjugates AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014411.txt b/BAFG/MSBNK-BAFG-CSL23111014411.txt index 370b6b77fad..194d4e26d59 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014411.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014411.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC1CCCC(C(C(=O)C2=CC3C4CC(CC4C=CC3C2CC(=O)O1)OC5C(C(C(C(O5)C)OC)OC)O CH$IUPAC: InChI=1S/C41H65NO10/c1-10-26-12-11-13-34(52-36-17-16-33(42(5)6)23(3)48-36)22(2)37(44)32-20-30-28(31(32)21-35(43)50-26)15-14-25-18-27(19-29(25)30)51-41-40(47-9)39(46-8)38(45-7)24(4)49-41/h14-15,20,22-31,33-34,36,38-41H,10-13,16-19,21H2,1-9H3 CH$LINK: CAS 131929-60-7 CH$LINK: INCHIKEY SRJQTHAZUNRMPR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000011; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbohydrates and carbohydrate conjugates AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014412.txt b/BAFG/MSBNK-BAFG-CSL23111014412.txt index 481831a3ea7..14d58983733 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014412.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014412.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C1=CC=C(C=C1)OP(=O)(OC2=CC=CC=C2)OC3=CC=CC=C3)C4=CC=C(C=C4)OP(= CH$IUPAC: InChI=1S/C39H34O8P2/c1-39(2,31-23-27-37(28-24-31)46-48(40,42-33-15-7-3-8-16-33)43-34-17-9-4-10-18-34)32-25-29-38(30-26-32)47-49(41,44-35-19-11-5-12-20-35)45-36-21-13-6-14-22-36/h3-30H,1-2H3 CH$LINK: CAS 5945-33-5 CH$LINK: INCHIKEY BQPNUOYXSVUVMY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014413.txt b/BAFG/MSBNK-BAFG-CSL23111014413.txt index e40ff3c4705..b73c5b1d70b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014413.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014413.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C1=CC=C(C=C1)OP(=O)(OC2=CC=CC=C2)OC3=CC=CC=C3)C4=CC=C(C=C4)OP(= CH$IUPAC: InChI=1S/C39H34O8P2/c1-39(2,31-23-27-37(28-24-31)46-48(40,42-33-15-7-3-8-16-33)43-34-17-9-4-10-18-34)32-25-29-38(30-26-32)47-49(41,44-35-19-11-5-12-20-35)45-36-21-13-6-14-22-36/h3-30H,1-2H3 CH$LINK: CAS 5945-33-5 CH$LINK: INCHIKEY BQPNUOYXSVUVMY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014414.txt b/BAFG/MSBNK-BAFG-CSL23111014414.txt index b359af5d58c..a5ad7a53b09 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014414.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014414.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C1=CC=C(C=C1)OP(=O)(OC2=CC=CC=C2)OC3=CC=CC=C3)C4=CC=C(C=C4)OP(= CH$IUPAC: InChI=1S/C39H34O8P2/c1-39(2,31-23-27-37(28-24-31)46-48(40,42-33-15-7-3-8-16-33)43-34-17-9-4-10-18-34)32-25-29-38(30-26-32)47-49(41,44-35-19-11-5-12-20-35)45-36-21-13-6-14-22-36/h3-30H,1-2H3 CH$LINK: CAS 5945-33-5 CH$LINK: INCHIKEY BQPNUOYXSVUVMY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014415.txt b/BAFG/MSBNK-BAFG-CSL23111014415.txt index 3425457e7f3..c7a1406abee 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014415.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014415.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C1=CC=C(C=C1)OP(=O)(OC2=CC=CC=C2)OC3=CC=CC=C3)C4=CC=C(C=C4)OP(= CH$IUPAC: InChI=1S/C39H34O8P2/c1-39(2,31-23-27-37(28-24-31)46-48(40,42-33-15-7-3-8-16-33)43-34-17-9-4-10-18-34)32-25-29-38(30-26-32)47-49(41,44-35-19-11-5-12-20-35)45-36-21-13-6-14-22-36/h3-30H,1-2H3 CH$LINK: CAS 5945-33-5 CH$LINK: INCHIKEY BQPNUOYXSVUVMY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014416.txt b/BAFG/MSBNK-BAFG-CSL23111014416.txt index 7ef878f4ba3..a03037eb725 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014416.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014416.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C1=CC=C(C=C1)OP(=O)(OC2=CC=CC=C2)OC3=CC=CC=C3)C4=CC=C(C=C4)OP(= CH$IUPAC: InChI=1S/C39H34O8P2/c1-39(2,31-23-27-37(28-24-31)46-48(40,42-33-15-7-3-8-16-33)43-34-17-9-4-10-18-34)32-25-29-38(30-26-32)47-49(41,44-35-19-11-5-12-20-35)45-36-21-13-6-14-22-36/h3-30H,1-2H3 CH$LINK: CAS 5945-33-5 CH$LINK: INCHIKEY BQPNUOYXSVUVMY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014417.txt b/BAFG/MSBNK-BAFG-CSL23111014417.txt index 35ab094912b..2058909758d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014417.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014417.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C1=CC=C(C=C1)OP(=O)(OC2=CC=CC=C2)OC3=CC=CC=C3)C4=CC=C(C=C4)OP(= CH$IUPAC: InChI=1S/C39H34O8P2/c1-39(2,31-23-27-37(28-24-31)46-48(40,42-33-15-7-3-8-16-33)43-34-17-9-4-10-18-34)32-25-29-38(30-26-32)47-49(41,44-35-19-11-5-12-20-35)45-36-21-13-6-14-22-36/h3-30H,1-2H3 CH$LINK: CAS 5945-33-5 CH$LINK: INCHIKEY BQPNUOYXSVUVMY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014418.txt b/BAFG/MSBNK-BAFG-CSL23111014418.txt index 05e24a46c11..7dccea542d4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014418.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014418.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C1=CC=C(C=C1)OP(=O)(OC2=CC=CC=C2)OC3=CC=CC=C3)C4=CC=C(C=C4)OP(= CH$IUPAC: InChI=1S/C39H34O8P2/c1-39(2,31-23-27-37(28-24-31)46-48(40,42-33-15-7-3-8-16-33)43-34-17-9-4-10-18-34)32-25-29-38(30-26-32)47-49(41,44-35-19-11-5-12-20-35)45-36-21-13-6-14-22-36/h3-30H,1-2H3 CH$LINK: CAS 5945-33-5 CH$LINK: INCHIKEY BQPNUOYXSVUVMY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014419.txt b/BAFG/MSBNK-BAFG-CSL23111014419.txt index 076196a7061..10425669414 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014419.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014419.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C1=CC=C(C=C1)OP(=O)(OC2=CC=CC=C2)OC3=CC=CC=C3)C4=CC=C(C=C4)OP(= CH$IUPAC: InChI=1S/C39H34O8P2/c1-39(2,31-23-27-37(28-24-31)46-48(40,42-33-15-7-3-8-16-33)43-34-17-9-4-10-18-34)32-25-29-38(30-26-32)47-49(41,44-35-19-11-5-12-20-35)45-36-21-13-6-14-22-36/h3-30H,1-2H3 CH$LINK: CAS 5945-33-5 CH$LINK: INCHIKEY BQPNUOYXSVUVMY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014420.txt b/BAFG/MSBNK-BAFG-CSL23111014420.txt index 27e951ea48a..23d7bb96707 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014420.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014420.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C1=CC=C(C=C1)OP(=O)(OC2=CC=CC=C2)OC3=CC=CC=C3)C4=CC=C(C=C4)OP(= CH$IUPAC: InChI=1S/C39H34O8P2/c1-39(2,31-23-27-37(28-24-31)46-48(40,42-33-15-7-3-8-16-33)43-34-17-9-4-10-18-34)32-25-29-38(30-26-32)47-49(41,44-35-19-11-5-12-20-35)45-36-21-13-6-14-22-36/h3-30H,1-2H3 CH$LINK: CAS 5945-33-5 CH$LINK: INCHIKEY BQPNUOYXSVUVMY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014421.txt b/BAFG/MSBNK-BAFG-CSL23111014421.txt index d97a1d4a27c..c2dbfc09624 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014421.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014421.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C1=CC=C(C=C1)OP(=O)(OC2=CC=CC=C2)OC3=CC=CC=C3)C4=CC=C(C=C4)OP(= CH$IUPAC: InChI=1S/C39H34O8P2/c1-39(2,31-23-27-37(28-24-31)46-48(40,42-33-15-7-3-8-16-33)43-34-17-9-4-10-18-34)32-25-29-38(30-26-32)47-49(41,44-35-19-11-5-12-20-35)45-36-21-13-6-14-22-36/h3-30H,1-2H3 CH$LINK: CAS 5945-33-5 CH$LINK: INCHIKEY BQPNUOYXSVUVMY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014422.txt b/BAFG/MSBNK-BAFG-CSL23111014422.txt index d897d9292fd..c5198a259f3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014422.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014422.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C1=CC=C(C=C1)OP(=O)(OC2=CC=CC=C2)OC3=CC=CC=C3)C4=CC=C(C=C4)OP(= CH$IUPAC: InChI=1S/C39H34O8P2/c1-39(2,31-23-27-37(28-24-31)46-48(40,42-33-15-7-3-8-16-33)43-34-17-9-4-10-18-34)32-25-29-38(30-26-32)47-49(41,44-35-19-11-5-12-20-35)45-36-21-13-6-14-22-36/h3-30H,1-2H3 CH$LINK: CAS 5945-33-5 CH$LINK: INCHIKEY BQPNUOYXSVUVMY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014423.txt b/BAFG/MSBNK-BAFG-CSL23111014423.txt index c79fcc8dfe1..6187670ec17 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014423.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014423.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C1=CC=C(C=C1)OP(=O)(OC2=CC=CC=C2)OC3=CC=CC=C3)C4=CC=C(C=C4)OP(= CH$IUPAC: InChI=1S/C39H34O8P2/c1-39(2,31-23-27-37(28-24-31)46-48(40,42-33-15-7-3-8-16-33)43-34-17-9-4-10-18-34)32-25-29-38(30-26-32)47-49(41,44-35-19-11-5-12-20-35)45-36-21-13-6-14-22-36/h3-30H,1-2H3 CH$LINK: CAS 5945-33-5 CH$LINK: INCHIKEY BQPNUOYXSVUVMY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014424.txt b/BAFG/MSBNK-BAFG-CSL23111014424.txt index 96e34e7d72b..09cfa452400 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014424.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014424.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C1=CC=C(C=C1)OP(=O)(OC2=CC=CC=C2)OC3=CC=CC=C3)C4=CC=C(C=C4)OP(= CH$IUPAC: InChI=1S/C39H34O8P2/c1-39(2,31-23-27-37(28-24-31)46-48(40,42-33-15-7-3-8-16-33)43-34-17-9-4-10-18-34)32-25-29-38(30-26-32)47-49(41,44-35-19-11-5-12-20-35)45-36-21-13-6-14-22-36/h3-30H,1-2H3 CH$LINK: CAS 5945-33-5 CH$LINK: INCHIKEY BQPNUOYXSVUVMY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014425.txt b/BAFG/MSBNK-BAFG-CSL23111014425.txt index 81308781b5b..2089f18f61f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014425.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014425.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C1=CC=C(C=C1)OP(=O)(OC2=CC=CC=C2)OC3=CC=CC=C3)C4=CC=C(C=C4)OP(= CH$IUPAC: InChI=1S/C39H34O8P2/c1-39(2,31-23-27-37(28-24-31)46-48(40,42-33-15-7-3-8-16-33)43-34-17-9-4-10-18-34)32-25-29-38(30-26-32)47-49(41,44-35-19-11-5-12-20-35)45-36-21-13-6-14-22-36/h3-30H,1-2H3 CH$LINK: CAS 5945-33-5 CH$LINK: INCHIKEY BQPNUOYXSVUVMY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014426.txt b/BAFG/MSBNK-BAFG-CSL23111014426.txt index e1c0a988618..2cebbe6df93 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014426.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014426.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C1=CC=C(C=C1)OP(=O)(OC2=CC=CC=C2)OC3=CC=CC=C3)C4=CC=C(C=C4)OP(= CH$IUPAC: InChI=1S/C39H34O8P2/c1-39(2,31-23-27-37(28-24-31)46-48(40,42-33-15-7-3-8-16-33)43-34-17-9-4-10-18-34)32-25-29-38(30-26-32)47-49(41,44-35-19-11-5-12-20-35)45-36-21-13-6-14-22-36/h3-30H,1-2H3 CH$LINK: CAS 5945-33-5 CH$LINK: INCHIKEY BQPNUOYXSVUVMY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014427.txt b/BAFG/MSBNK-BAFG-CSL23111014427.txt index 7f5c68b9ef1..dab3e764350 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014427.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014427.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C1=CC=C(C=C1)OP(=O)(OC2=CC=CC=C2)OC3=CC=CC=C3)C4=CC=C(C=C4)OP(= CH$IUPAC: InChI=1S/C39H34O8P2/c1-39(2,31-23-27-37(28-24-31)46-48(40,42-33-15-7-3-8-16-33)43-34-17-9-4-10-18-34)32-25-29-38(30-26-32)47-49(41,44-35-19-11-5-12-20-35)45-36-21-13-6-14-22-36/h3-30H,1-2H3 CH$LINK: CAS 5945-33-5 CH$LINK: INCHIKEY BQPNUOYXSVUVMY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014428.txt b/BAFG/MSBNK-BAFG-CSL23111014428.txt index 471cc3e920e..694b513bebb 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014428.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014428.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)C1=CC=C(C=C1)OP(=O)(OC2=CC=C(C=C2)C(C)C)OC3=CC=C(C=C3)C(C)C CH$IUPAC: InChI=1S/C27H33O4P/c1-19(2)22-7-13-25(14-8-22)29-32(28,30-26-15-9-23(10-16-26)20(3)4)31-27-17-11-24(12-18-27)21(5)6/h7-21H,1-6H3 CH$LINK: CAS 2502-15-0 CH$LINK: INCHIKEY ANVREEJNGJMLOV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014429.txt b/BAFG/MSBNK-BAFG-CSL23111014429.txt index 703a1716483..925ad4ef4eb 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014429.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014429.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)C1=CC=C(C=C1)OP(=O)(OC2=CC=C(C=C2)C(C)C)OC3=CC=C(C=C3)C(C)C CH$IUPAC: InChI=1S/C27H33O4P/c1-19(2)22-7-13-25(14-8-22)29-32(28,30-26-15-9-23(10-16-26)20(3)4)31-27-17-11-24(12-18-27)21(5)6/h7-21H,1-6H3 CH$LINK: CAS 2502-15-0 CH$LINK: INCHIKEY ANVREEJNGJMLOV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014430.txt b/BAFG/MSBNK-BAFG-CSL23111014430.txt index e176c72c2d4..96a94a64b07 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014430.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014430.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)C1=CC=C(C=C1)OP(=O)(OC2=CC=C(C=C2)C(C)C)OC3=CC=C(C=C3)C(C)C CH$IUPAC: InChI=1S/C27H33O4P/c1-19(2)22-7-13-25(14-8-22)29-32(28,30-26-15-9-23(10-16-26)20(3)4)31-27-17-11-24(12-18-27)21(5)6/h7-21H,1-6H3 CH$LINK: CAS 2502-15-0 CH$LINK: INCHIKEY ANVREEJNGJMLOV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014431.txt b/BAFG/MSBNK-BAFG-CSL23111014431.txt index f0f36d149da..3be4a9ae9e9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014431.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014431.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)C1=CC=C(C=C1)OP(=O)(OC2=CC=C(C=C2)C(C)C)OC3=CC=C(C=C3)C(C)C CH$IUPAC: InChI=1S/C27H33O4P/c1-19(2)22-7-13-25(14-8-22)29-32(28,30-26-15-9-23(10-16-26)20(3)4)31-27-17-11-24(12-18-27)21(5)6/h7-21H,1-6H3 CH$LINK: CAS 2502-15-0 CH$LINK: INCHIKEY ANVREEJNGJMLOV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014432.txt b/BAFG/MSBNK-BAFG-CSL23111014432.txt index 55aec3acc8c..9cb5c716c76 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014432.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014432.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)C1=CC=C(C=C1)OP(=O)(OC2=CC=C(C=C2)C(C)C)OC3=CC=C(C=C3)C(C)C CH$IUPAC: InChI=1S/C27H33O4P/c1-19(2)22-7-13-25(14-8-22)29-32(28,30-26-15-9-23(10-16-26)20(3)4)31-27-17-11-24(12-18-27)21(5)6/h7-21H,1-6H3 CH$LINK: CAS 2502-15-0 CH$LINK: INCHIKEY ANVREEJNGJMLOV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014433.txt b/BAFG/MSBNK-BAFG-CSL23111014433.txt index aea6aff84c5..32e4579628d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014433.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014433.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)C1=CC=C(C=C1)OP(=O)(OC2=CC=C(C=C2)C(C)C)OC3=CC=C(C=C3)C(C)C CH$IUPAC: InChI=1S/C27H33O4P/c1-19(2)22-7-13-25(14-8-22)29-32(28,30-26-15-9-23(10-16-26)20(3)4)31-27-17-11-24(12-18-27)21(5)6/h7-21H,1-6H3 CH$LINK: CAS 2502-15-0 CH$LINK: INCHIKEY ANVREEJNGJMLOV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014434.txt b/BAFG/MSBNK-BAFG-CSL23111014434.txt index b1b8a4ace75..16747608525 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014434.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014434.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)C1=CC=C(C=C1)OP(=O)(OC2=CC=C(C=C2)C(C)C)OC3=CC=C(C=C3)C(C)C CH$IUPAC: InChI=1S/C27H33O4P/c1-19(2)22-7-13-25(14-8-22)29-32(28,30-26-15-9-23(10-16-26)20(3)4)31-27-17-11-24(12-18-27)21(5)6/h7-21H,1-6H3 CH$LINK: CAS 2502-15-0 CH$LINK: INCHIKEY ANVREEJNGJMLOV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014435.txt b/BAFG/MSBNK-BAFG-CSL23111014435.txt index 820415dbde5..8acf9389606 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014435.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014435.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)C1=CC=C(C=C1)OP(=O)(OC2=CC=C(C=C2)C(C)C)OC3=CC=C(C=C3)C(C)C CH$IUPAC: InChI=1S/C27H33O4P/c1-19(2)22-7-13-25(14-8-22)29-32(28,30-26-15-9-23(10-16-26)20(3)4)31-27-17-11-24(12-18-27)21(5)6/h7-21H,1-6H3 CH$LINK: CAS 2502-15-0 CH$LINK: INCHIKEY ANVREEJNGJMLOV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014436.txt b/BAFG/MSBNK-BAFG-CSL23111014436.txt index 81c2219f906..40214f5691d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014436.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014436.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)C1=CC=C(C=C1)OP(=O)(OC2=CC=C(C=C2)C(C)C)OC3=CC=C(C=C3)C(C)C CH$IUPAC: InChI=1S/C27H33O4P/c1-19(2)22-7-13-25(14-8-22)29-32(28,30-26-15-9-23(10-16-26)20(3)4)31-27-17-11-24(12-18-27)21(5)6/h7-21H,1-6H3 CH$LINK: CAS 2502-15-0 CH$LINK: INCHIKEY ANVREEJNGJMLOV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014437.txt b/BAFG/MSBNK-BAFG-CSL23111014437.txt index 7e5559f2d9c..4bcb392c1b3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014437.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014437.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)C1=CC=C(C=C1)OP(=O)(OC2=CC=C(C=C2)C(C)C)OC3=CC=C(C=C3)C(C)C CH$IUPAC: InChI=1S/C27H33O4P/c1-19(2)22-7-13-25(14-8-22)29-32(28,30-26-15-9-23(10-16-26)20(3)4)31-27-17-11-24(12-18-27)21(5)6/h7-21H,1-6H3 CH$LINK: CAS 2502-15-0 CH$LINK: INCHIKEY ANVREEJNGJMLOV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014438.txt b/BAFG/MSBNK-BAFG-CSL23111014438.txt index 61b73f94376..cc889c64d98 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014438.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014438.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)C1=CC=C(C=C1)OP(=O)(OC2=CC=C(C=C2)C(C)C)OC3=CC=C(C=C3)C(C)C CH$IUPAC: InChI=1S/C27H33O4P/c1-19(2)22-7-13-25(14-8-22)29-32(28,30-26-15-9-23(10-16-26)20(3)4)31-27-17-11-24(12-18-27)21(5)6/h7-21H,1-6H3 CH$LINK: CAS 2502-15-0 CH$LINK: INCHIKEY ANVREEJNGJMLOV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014439.txt b/BAFG/MSBNK-BAFG-CSL23111014439.txt index 6f07180bfb6..8ca9e407e9a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014439.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014439.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)C1=CC=C(C=C1)OP(=O)(OC2=CC=C(C=C2)C(C)C)OC3=CC=C(C=C3)C(C)C CH$IUPAC: InChI=1S/C27H33O4P/c1-19(2)22-7-13-25(14-8-22)29-32(28,30-26-15-9-23(10-16-26)20(3)4)31-27-17-11-24(12-18-27)21(5)6/h7-21H,1-6H3 CH$LINK: CAS 2502-15-0 CH$LINK: INCHIKEY ANVREEJNGJMLOV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014440.txt b/BAFG/MSBNK-BAFG-CSL23111014440.txt index cd9e81bce94..0a537bfba65 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014440.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014440.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)C1=CC=C(C=C1)OP(=O)(OC2=CC=C(C=C2)C(C)C)OC3=CC=C(C=C3)C(C)C CH$IUPAC: InChI=1S/C27H33O4P/c1-19(2)22-7-13-25(14-8-22)29-32(28,30-26-15-9-23(10-16-26)20(3)4)31-27-17-11-24(12-18-27)21(5)6/h7-21H,1-6H3 CH$LINK: CAS 2502-15-0 CH$LINK: INCHIKEY ANVREEJNGJMLOV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014441.txt b/BAFG/MSBNK-BAFG-CSL23111014441.txt index 8cb362caa6e..532442c52c7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014441.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014441.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)C1=CC=C(C=C1)OP(=O)(OC2=CC=C(C=C2)C(C)C)OC3=CC=C(C=C3)C(C)C CH$IUPAC: InChI=1S/C27H33O4P/c1-19(2)22-7-13-25(14-8-22)29-32(28,30-26-15-9-23(10-16-26)20(3)4)31-27-17-11-24(12-18-27)21(5)6/h7-21H,1-6H3 CH$LINK: CAS 2502-15-0 CH$LINK: INCHIKEY ANVREEJNGJMLOV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014442.txt b/BAFG/MSBNK-BAFG-CSL23111014442.txt index b443d0e6100..575c85759b6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014442.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014442.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)C1=CC=C(C=C1)OP(=O)(OC2=CC=C(C=C2)C(C)C)OC3=CC=C(C=C3)C(C)C CH$IUPAC: InChI=1S/C27H33O4P/c1-19(2)22-7-13-25(14-8-22)29-32(28,30-26-15-9-23(10-16-26)20(3)4)31-27-17-11-24(12-18-27)21(5)6/h7-21H,1-6H3 CH$LINK: CAS 2502-15-0 CH$LINK: INCHIKEY ANVREEJNGJMLOV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014443.txt b/BAFG/MSBNK-BAFG-CSL23111014443.txt index d7bbe32586d..181fb8e4ae8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014443.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014443.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)C1=CC=C(C=C1)OP(=O)(OC2=CC=C(C=C2)C(C)C)OC3=CC=C(C=C3)C(C)C CH$IUPAC: InChI=1S/C27H33O4P/c1-19(2)22-7-13-25(14-8-22)29-32(28,30-26-15-9-23(10-16-26)20(3)4)31-27-17-11-24(12-18-27)21(5)6/h7-21H,1-6H3 CH$LINK: CAS 2502-15-0 CH$LINK: INCHIKEY ANVREEJNGJMLOV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014444.txt b/BAFG/MSBNK-BAFG-CSL23111014444.txt index d16f8efb543..9efdea90a29 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014444.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014444.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)OP(=O)(OC1=CC=CC=C1)OC2=CC=CC=C2 CH$IUPAC: InChI=1S/C15H17O4P/c1-13(2)17-20(16,18-14-9-5-3-6-10-14)19-15-11-7-4-8-12-15/h3-13H,1-2H3 CH$LINK: CAS 60763-39-5 CH$LINK: INCHIKEY YDICVVYPXSZSFA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014445.txt b/BAFG/MSBNK-BAFG-CSL23111014445.txt index 8165537cdc9..40d35f4cd47 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014445.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014445.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)OP(=O)(OC1=CC=CC=C1)OC2=CC=CC=C2 CH$IUPAC: InChI=1S/C15H17O4P/c1-13(2)17-20(16,18-14-9-5-3-6-10-14)19-15-11-7-4-8-12-15/h3-13H,1-2H3 CH$LINK: CAS 60763-39-5 CH$LINK: INCHIKEY YDICVVYPXSZSFA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014446.txt b/BAFG/MSBNK-BAFG-CSL23111014446.txt index 3b7f9365803..6da1c659915 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014446.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014446.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)OP(=O)(OC1=CC=CC=C1)OC2=CC=CC=C2 CH$IUPAC: InChI=1S/C15H17O4P/c1-13(2)17-20(16,18-14-9-5-3-6-10-14)19-15-11-7-4-8-12-15/h3-13H,1-2H3 CH$LINK: CAS 60763-39-5 CH$LINK: INCHIKEY YDICVVYPXSZSFA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014447.txt b/BAFG/MSBNK-BAFG-CSL23111014447.txt index 3acfd4f9a63..855428bc658 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014447.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014447.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)OP(=O)(OC1=CC=CC=C1)OC2=CC=CC=C2 CH$IUPAC: InChI=1S/C15H17O4P/c1-13(2)17-20(16,18-14-9-5-3-6-10-14)19-15-11-7-4-8-12-15/h3-13H,1-2H3 CH$LINK: CAS 60763-39-5 CH$LINK: INCHIKEY YDICVVYPXSZSFA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014448.txt b/BAFG/MSBNK-BAFG-CSL23111014448.txt index 99a800e198b..ebf8fc8eeac 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014448.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014448.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)OP(=O)(OC1=CC=CC=C1)OC2=CC=CC=C2 CH$IUPAC: InChI=1S/C15H17O4P/c1-13(2)17-20(16,18-14-9-5-3-6-10-14)19-15-11-7-4-8-12-15/h3-13H,1-2H3 CH$LINK: CAS 60763-39-5 CH$LINK: INCHIKEY YDICVVYPXSZSFA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014449.txt b/BAFG/MSBNK-BAFG-CSL23111014449.txt index 8e4ab21d21c..caec77b15a8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014449.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014449.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)OP(=O)(OC1=CC=CC=C1)OC2=CC=CC=C2 CH$IUPAC: InChI=1S/C15H17O4P/c1-13(2)17-20(16,18-14-9-5-3-6-10-14)19-15-11-7-4-8-12-15/h3-13H,1-2H3 CH$LINK: CAS 60763-39-5 CH$LINK: INCHIKEY YDICVVYPXSZSFA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014450.txt b/BAFG/MSBNK-BAFG-CSL23111014450.txt index 9efa2bd1dbd..8b2acb85f7d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014450.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014450.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)OP(=O)(OC1=CC=CC=C1)OC2=CC=CC=C2 CH$IUPAC: InChI=1S/C15H17O4P/c1-13(2)17-20(16,18-14-9-5-3-6-10-14)19-15-11-7-4-8-12-15/h3-13H,1-2H3 CH$LINK: CAS 60763-39-5 CH$LINK: INCHIKEY YDICVVYPXSZSFA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014451.txt b/BAFG/MSBNK-BAFG-CSL23111014451.txt index d84fe2d52c5..d642dfb0f80 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014451.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014451.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)OP(=O)(OC1=CC=CC=C1)OC2=CC=CC=C2 CH$IUPAC: InChI=1S/C15H17O4P/c1-13(2)17-20(16,18-14-9-5-3-6-10-14)19-15-11-7-4-8-12-15/h3-13H,1-2H3 CH$LINK: CAS 60763-39-5 CH$LINK: INCHIKEY YDICVVYPXSZSFA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014452.txt b/BAFG/MSBNK-BAFG-CSL23111014452.txt index 4cedfe1b5b0..43055e5f321 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014452.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014452.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)OP(=O)(OC1=CC=CC=C1)OC2=CC=CC=C2 CH$IUPAC: InChI=1S/C15H17O4P/c1-13(2)17-20(16,18-14-9-5-3-6-10-14)19-15-11-7-4-8-12-15/h3-13H,1-2H3 CH$LINK: CAS 60763-39-5 CH$LINK: INCHIKEY YDICVVYPXSZSFA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014453.txt b/BAFG/MSBNK-BAFG-CSL23111014453.txt index 9e425aba9fa..1ebd97847b4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014453.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014453.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)OP(=O)(OC1=CC=CC=C1)OC2=CC=CC=C2 CH$IUPAC: InChI=1S/C15H17O4P/c1-13(2)17-20(16,18-14-9-5-3-6-10-14)19-15-11-7-4-8-12-15/h3-13H,1-2H3 CH$LINK: CAS 60763-39-5 CH$LINK: INCHIKEY YDICVVYPXSZSFA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014454.txt b/BAFG/MSBNK-BAFG-CSL23111014454.txt index a27e846ad8a..8d38e04c2d5 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014454.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014454.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)OP(=O)(OC1=CC=CC=C1)OC2=CC=CC=C2 CH$IUPAC: InChI=1S/C15H17O4P/c1-13(2)17-20(16,18-14-9-5-3-6-10-14)19-15-11-7-4-8-12-15/h3-13H,1-2H3 CH$LINK: CAS 60763-39-5 CH$LINK: INCHIKEY YDICVVYPXSZSFA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014455.txt b/BAFG/MSBNK-BAFG-CSL23111014455.txt index 84eab117cf1..ffc9babb6f9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014455.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014455.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)OP(=O)(OC1=CC=CC=C1)OC2=CC=CC=C2 CH$IUPAC: InChI=1S/C15H17O4P/c1-13(2)17-20(16,18-14-9-5-3-6-10-14)19-15-11-7-4-8-12-15/h3-13H,1-2H3 CH$LINK: CAS 60763-39-5 CH$LINK: INCHIKEY YDICVVYPXSZSFA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014456.txt b/BAFG/MSBNK-BAFG-CSL23111014456.txt index bd0710956ed..c243c65fa07 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014456.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014456.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)OP(=O)(OC1=CC=CC=C1)OC2=CC=CC=C2 CH$IUPAC: InChI=1S/C15H17O4P/c1-13(2)17-20(16,18-14-9-5-3-6-10-14)19-15-11-7-4-8-12-15/h3-13H,1-2H3 CH$LINK: CAS 60763-39-5 CH$LINK: INCHIKEY YDICVVYPXSZSFA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014457.txt b/BAFG/MSBNK-BAFG-CSL23111014457.txt index a05aa1fcae0..736d88e4cf1 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014457.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014457.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)OP(=O)(OC1=CC=CC=C1)OC2=CC=CC=C2 CH$IUPAC: InChI=1S/C15H17O4P/c1-13(2)17-20(16,18-14-9-5-3-6-10-14)19-15-11-7-4-8-12-15/h3-13H,1-2H3 CH$LINK: CAS 60763-39-5 CH$LINK: INCHIKEY YDICVVYPXSZSFA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014458.txt b/BAFG/MSBNK-BAFG-CSL23111014458.txt index d38187cd23b..f51e0db7a91 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014458.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014458.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)OP(=O)(OC1=CC=CC=C1)OC2=CC=CC=C2 CH$IUPAC: InChI=1S/C15H17O4P/c1-13(2)17-20(16,18-14-9-5-3-6-10-14)19-15-11-7-4-8-12-15/h3-13H,1-2H3 CH$LINK: CAS 60763-39-5 CH$LINK: INCHIKEY YDICVVYPXSZSFA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014459.txt b/BAFG/MSBNK-BAFG-CSL23111014459.txt index 0c807cbfe2a..e4372565b5d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014459.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014459.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)OP(=O)(OC1=CC=CC=C1)OC2=CC=CC=C2 CH$IUPAC: InChI=1S/C15H17O4P/c1-13(2)17-20(16,18-14-9-5-3-6-10-14)19-15-11-7-4-8-12-15/h3-13H,1-2H3 CH$LINK: CAS 60763-39-5 CH$LINK: INCHIKEY YDICVVYPXSZSFA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014460.txt b/BAFG/MSBNK-BAFG-CSL23111014460.txt index 77de4c21650..bfe43bdb0d5 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014460.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014460.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)C1=CC=CC=C1OP(=O)(OC2=CC=CC=C2)OC3=CC=CC=C3C(C)C CH$IUPAC: InChI=1S/C24H27O4P/c1-18(2)21-14-8-10-16-23(21)27-29(25,26-20-12-6-5-7-13-20)28-24-17-11-9-15-22(24)19(3)4/h5-19H,1-4H3 CH$LINK: CAS 69500-29-4 CH$LINK: INCHIKEY RMNODSGCFHVNDC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014461.txt b/BAFG/MSBNK-BAFG-CSL23111014461.txt index b94c7ec7157..6938d01a2e3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014461.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014461.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)C1=CC=CC=C1OP(=O)(OC2=CC=CC=C2)OC3=CC=CC=C3C(C)C CH$IUPAC: InChI=1S/C24H27O4P/c1-18(2)21-14-8-10-16-23(21)27-29(25,26-20-12-6-5-7-13-20)28-24-17-11-9-15-22(24)19(3)4/h5-19H,1-4H3 CH$LINK: CAS 69500-29-4 CH$LINK: INCHIKEY RMNODSGCFHVNDC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014462.txt b/BAFG/MSBNK-BAFG-CSL23111014462.txt index 7f60459976b..9e24dfcadff 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014462.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014462.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)C1=CC=CC=C1OP(=O)(OC2=CC=CC=C2)OC3=CC=CC=C3C(C)C CH$IUPAC: InChI=1S/C24H27O4P/c1-18(2)21-14-8-10-16-23(21)27-29(25,26-20-12-6-5-7-13-20)28-24-17-11-9-15-22(24)19(3)4/h5-19H,1-4H3 CH$LINK: CAS 69500-29-4 CH$LINK: INCHIKEY RMNODSGCFHVNDC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014463.txt b/BAFG/MSBNK-BAFG-CSL23111014463.txt index 02756229251..690d6fdcb4a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014463.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014463.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)C1=CC=CC=C1OP(=O)(OC2=CC=CC=C2)OC3=CC=CC=C3C(C)C CH$IUPAC: InChI=1S/C24H27O4P/c1-18(2)21-14-8-10-16-23(21)27-29(25,26-20-12-6-5-7-13-20)28-24-17-11-9-15-22(24)19(3)4/h5-19H,1-4H3 CH$LINK: CAS 69500-29-4 CH$LINK: INCHIKEY RMNODSGCFHVNDC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014464.txt b/BAFG/MSBNK-BAFG-CSL23111014464.txt index 5882abbc3b7..26f1461d74b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014464.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014464.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)C1=CC=CC=C1OP(=O)(OC2=CC=CC=C2)OC3=CC=CC=C3C(C)C CH$IUPAC: InChI=1S/C24H27O4P/c1-18(2)21-14-8-10-16-23(21)27-29(25,26-20-12-6-5-7-13-20)28-24-17-11-9-15-22(24)19(3)4/h5-19H,1-4H3 CH$LINK: CAS 69500-29-4 CH$LINK: INCHIKEY RMNODSGCFHVNDC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014465.txt b/BAFG/MSBNK-BAFG-CSL23111014465.txt index 80eb472cefa..847d9d524d6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014465.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014465.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)C1=CC=CC=C1OP(=O)(OC2=CC=CC=C2)OC3=CC=CC=C3C(C)C CH$IUPAC: InChI=1S/C24H27O4P/c1-18(2)21-14-8-10-16-23(21)27-29(25,26-20-12-6-5-7-13-20)28-24-17-11-9-15-22(24)19(3)4/h5-19H,1-4H3 CH$LINK: CAS 69500-29-4 CH$LINK: INCHIKEY RMNODSGCFHVNDC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014466.txt b/BAFG/MSBNK-BAFG-CSL23111014466.txt index 53f09f2af88..3dac13dbab8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014466.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014466.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)C1=CC=CC=C1OP(=O)(OC2=CC=CC=C2)OC3=CC=CC=C3C(C)C CH$IUPAC: InChI=1S/C24H27O4P/c1-18(2)21-14-8-10-16-23(21)27-29(25,26-20-12-6-5-7-13-20)28-24-17-11-9-15-22(24)19(3)4/h5-19H,1-4H3 CH$LINK: CAS 69500-29-4 CH$LINK: INCHIKEY RMNODSGCFHVNDC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014467.txt b/BAFG/MSBNK-BAFG-CSL23111014467.txt index b68347d8de7..2ac5728dc9c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014467.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014467.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)C1=CC=CC=C1OP(=O)(OC2=CC=CC=C2)OC3=CC=CC=C3C(C)C CH$IUPAC: InChI=1S/C24H27O4P/c1-18(2)21-14-8-10-16-23(21)27-29(25,26-20-12-6-5-7-13-20)28-24-17-11-9-15-22(24)19(3)4/h5-19H,1-4H3 CH$LINK: CAS 69500-29-4 CH$LINK: INCHIKEY RMNODSGCFHVNDC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014468.txt b/BAFG/MSBNK-BAFG-CSL23111014468.txt index 0ddeefb6afb..1eb1a2793df 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014468.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014468.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)C1=CC=CC=C1OP(=O)(OC2=CC=CC=C2)OC3=CC=CC=C3C(C)C CH$IUPAC: InChI=1S/C24H27O4P/c1-18(2)21-14-8-10-16-23(21)27-29(25,26-20-12-6-5-7-13-20)28-24-17-11-9-15-22(24)19(3)4/h5-19H,1-4H3 CH$LINK: CAS 69500-29-4 CH$LINK: INCHIKEY RMNODSGCFHVNDC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014469.txt b/BAFG/MSBNK-BAFG-CSL23111014469.txt index c8e3c70a92a..ce997ac732c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014469.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014469.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)C1=CC=CC=C1OP(=O)(OC2=CC=CC=C2)OC3=CC=CC=C3C(C)C CH$IUPAC: InChI=1S/C24H27O4P/c1-18(2)21-14-8-10-16-23(21)27-29(25,26-20-12-6-5-7-13-20)28-24-17-11-9-15-22(24)19(3)4/h5-19H,1-4H3 CH$LINK: CAS 69500-29-4 CH$LINK: INCHIKEY RMNODSGCFHVNDC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014470.txt b/BAFG/MSBNK-BAFG-CSL23111014470.txt index b42b2cc8871..27af5dfd5e2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014470.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014470.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)C1=CC=CC=C1OP(=O)(OC2=CC=CC=C2)OC3=CC=CC=C3C(C)C CH$IUPAC: InChI=1S/C24H27O4P/c1-18(2)21-14-8-10-16-23(21)27-29(25,26-20-12-6-5-7-13-20)28-24-17-11-9-15-22(24)19(3)4/h5-19H,1-4H3 CH$LINK: CAS 69500-29-4 CH$LINK: INCHIKEY RMNODSGCFHVNDC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014471.txt b/BAFG/MSBNK-BAFG-CSL23111014471.txt index 4a077af027c..a12d3013497 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014471.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014471.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)C1=CC=CC=C1OP(=O)(OC2=CC=CC=C2)OC3=CC=CC=C3C(C)C CH$IUPAC: InChI=1S/C24H27O4P/c1-18(2)21-14-8-10-16-23(21)27-29(25,26-20-12-6-5-7-13-20)28-24-17-11-9-15-22(24)19(3)4/h5-19H,1-4H3 CH$LINK: CAS 69500-29-4 CH$LINK: INCHIKEY RMNODSGCFHVNDC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014472.txt b/BAFG/MSBNK-BAFG-CSL23111014472.txt index 5476f84ee1a..ae4b0287bef 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014472.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014472.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)C1=CC=CC=C1OP(=O)(OC2=CC=CC=C2)OC3=CC=CC=C3C(C)C CH$IUPAC: InChI=1S/C24H27O4P/c1-18(2)21-14-8-10-16-23(21)27-29(25,26-20-12-6-5-7-13-20)28-24-17-11-9-15-22(24)19(3)4/h5-19H,1-4H3 CH$LINK: CAS 69500-29-4 CH$LINK: INCHIKEY RMNODSGCFHVNDC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014473.txt b/BAFG/MSBNK-BAFG-CSL23111014473.txt index 983519b3f2d..7bcae90de8e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014473.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014473.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)C1=CC=CC=C1OP(=O)(OC2=CC=CC=C2)OC3=CC=CC=C3C(C)C CH$IUPAC: InChI=1S/C24H27O4P/c1-18(2)21-14-8-10-16-23(21)27-29(25,26-20-12-6-5-7-13-20)28-24-17-11-9-15-22(24)19(3)4/h5-19H,1-4H3 CH$LINK: CAS 69500-29-4 CH$LINK: INCHIKEY RMNODSGCFHVNDC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014474.txt b/BAFG/MSBNK-BAFG-CSL23111014474.txt index 2afdb11b0ae..b10deb11645 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014474.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014474.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)C1=CC=CC=C1OP(=O)(OC2=CC=CC=C2)OC3=CC=CC=C3C(C)C CH$IUPAC: InChI=1S/C24H27O4P/c1-18(2)21-14-8-10-16-23(21)27-29(25,26-20-12-6-5-7-13-20)28-24-17-11-9-15-22(24)19(3)4/h5-19H,1-4H3 CH$LINK: CAS 69500-29-4 CH$LINK: INCHIKEY RMNODSGCFHVNDC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014475.txt b/BAFG/MSBNK-BAFG-CSL23111014475.txt index fd4845a989a..0e8d0a0b61c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014475.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014475.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)C1=CC=CC=C1OP(=O)(OC2=CC=CC=C2)OC3=CC=CC=C3 CH$IUPAC: InChI=1S/C21H21O4P/c1-17(2)20-15-9-10-16-21(20)25-26(22,23-18-11-5-3-6-12-18)24-19-13-7-4-8-14-19/h3-17H,1-2H3 CH$LINK: CAS 64532-94-1 CH$LINK: INCHIKEY JJXNVYMIYBNZQX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014476.txt b/BAFG/MSBNK-BAFG-CSL23111014476.txt index b3fc3a7e1f9..3d14214b2ab 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014476.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014476.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)C1=CC=CC=C1OP(=O)(OC2=CC=CC=C2)OC3=CC=CC=C3 CH$IUPAC: InChI=1S/C21H21O4P/c1-17(2)20-15-9-10-16-21(20)25-26(22,23-18-11-5-3-6-12-18)24-19-13-7-4-8-14-19/h3-17H,1-2H3 CH$LINK: CAS 64532-94-1 CH$LINK: INCHIKEY JJXNVYMIYBNZQX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014477.txt b/BAFG/MSBNK-BAFG-CSL23111014477.txt index 72a01fdc134..b3e06bd55cb 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014477.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014477.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)C1=CC=CC=C1OP(=O)(OC2=CC=CC=C2)OC3=CC=CC=C3 CH$IUPAC: InChI=1S/C21H21O4P/c1-17(2)20-15-9-10-16-21(20)25-26(22,23-18-11-5-3-6-12-18)24-19-13-7-4-8-14-19/h3-17H,1-2H3 CH$LINK: CAS 64532-94-1 CH$LINK: INCHIKEY JJXNVYMIYBNZQX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014478.txt b/BAFG/MSBNK-BAFG-CSL23111014478.txt index 056fa5588b8..a086993bb3a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014478.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014478.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)C1=CC=CC=C1OP(=O)(OC2=CC=CC=C2)OC3=CC=CC=C3 CH$IUPAC: InChI=1S/C21H21O4P/c1-17(2)20-15-9-10-16-21(20)25-26(22,23-18-11-5-3-6-12-18)24-19-13-7-4-8-14-19/h3-17H,1-2H3 CH$LINK: CAS 64532-94-1 CH$LINK: INCHIKEY JJXNVYMIYBNZQX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014479.txt b/BAFG/MSBNK-BAFG-CSL23111014479.txt index cbe393c4e49..47ea801b03a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014479.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014479.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)C1=CC=CC=C1OP(=O)(OC2=CC=CC=C2)OC3=CC=CC=C3 CH$IUPAC: InChI=1S/C21H21O4P/c1-17(2)20-15-9-10-16-21(20)25-26(22,23-18-11-5-3-6-12-18)24-19-13-7-4-8-14-19/h3-17H,1-2H3 CH$LINK: CAS 64532-94-1 CH$LINK: INCHIKEY JJXNVYMIYBNZQX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014480.txt b/BAFG/MSBNK-BAFG-CSL23111014480.txt index 6e682d6711d..dd7fe06515c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014480.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014480.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)C1=CC=CC=C1OP(=O)(OC2=CC=CC=C2)OC3=CC=CC=C3 CH$IUPAC: InChI=1S/C21H21O4P/c1-17(2)20-15-9-10-16-21(20)25-26(22,23-18-11-5-3-6-12-18)24-19-13-7-4-8-14-19/h3-17H,1-2H3 CH$LINK: CAS 64532-94-1 CH$LINK: INCHIKEY JJXNVYMIYBNZQX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014481.txt b/BAFG/MSBNK-BAFG-CSL23111014481.txt index ec3b555ff5c..cca1152217e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014481.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014481.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)C1=CC=CC=C1OP(=O)(OC2=CC=CC=C2)OC3=CC=CC=C3 CH$IUPAC: InChI=1S/C21H21O4P/c1-17(2)20-15-9-10-16-21(20)25-26(22,23-18-11-5-3-6-12-18)24-19-13-7-4-8-14-19/h3-17H,1-2H3 CH$LINK: CAS 64532-94-1 CH$LINK: INCHIKEY JJXNVYMIYBNZQX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014482.txt b/BAFG/MSBNK-BAFG-CSL23111014482.txt index e9800b9adcd..f6023295084 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014482.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014482.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)C1=CC=CC=C1OP(=O)(OC2=CC=CC=C2)OC3=CC=CC=C3 CH$IUPAC: InChI=1S/C21H21O4P/c1-17(2)20-15-9-10-16-21(20)25-26(22,23-18-11-5-3-6-12-18)24-19-13-7-4-8-14-19/h3-17H,1-2H3 CH$LINK: CAS 64532-94-1 CH$LINK: INCHIKEY JJXNVYMIYBNZQX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014483.txt b/BAFG/MSBNK-BAFG-CSL23111014483.txt index 2ac39f35b23..c44c33c7afc 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014483.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014483.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)C1=CC=CC=C1OP(=O)(OC2=CC=CC=C2)OC3=CC=CC=C3 CH$IUPAC: InChI=1S/C21H21O4P/c1-17(2)20-15-9-10-16-21(20)25-26(22,23-18-11-5-3-6-12-18)24-19-13-7-4-8-14-19/h3-17H,1-2H3 CH$LINK: CAS 64532-94-1 CH$LINK: INCHIKEY JJXNVYMIYBNZQX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014484.txt b/BAFG/MSBNK-BAFG-CSL23111014484.txt index 0ee188f60e3..3a7dc63bbb1 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014484.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014484.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)C1=CC=CC=C1OP(=O)(OC2=CC=CC=C2)OC3=CC=CC=C3 CH$IUPAC: InChI=1S/C21H21O4P/c1-17(2)20-15-9-10-16-21(20)25-26(22,23-18-11-5-3-6-12-18)24-19-13-7-4-8-14-19/h3-17H,1-2H3 CH$LINK: CAS 64532-94-1 CH$LINK: INCHIKEY JJXNVYMIYBNZQX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014485.txt b/BAFG/MSBNK-BAFG-CSL23111014485.txt index b0eacf8099c..e772d8cbdfd 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014485.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014485.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)C1=CC=CC=C1OP(=O)(OC2=CC=CC=C2)OC3=CC=CC=C3 CH$IUPAC: InChI=1S/C21H21O4P/c1-17(2)20-15-9-10-16-21(20)25-26(22,23-18-11-5-3-6-12-18)24-19-13-7-4-8-14-19/h3-17H,1-2H3 CH$LINK: CAS 64532-94-1 CH$LINK: INCHIKEY JJXNVYMIYBNZQX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014486.txt b/BAFG/MSBNK-BAFG-CSL23111014486.txt index 0c66b935b50..af28e7d5eb6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014486.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014486.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)C1=CC=CC=C1OP(=O)(OC2=CC=CC=C2)OC3=CC=CC=C3 CH$IUPAC: InChI=1S/C21H21O4P/c1-17(2)20-15-9-10-16-21(20)25-26(22,23-18-11-5-3-6-12-18)24-19-13-7-4-8-14-19/h3-17H,1-2H3 CH$LINK: CAS 64532-94-1 CH$LINK: INCHIKEY JJXNVYMIYBNZQX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014487.txt b/BAFG/MSBNK-BAFG-CSL23111014487.txt index c5b25c2524b..5532fc8d475 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014487.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014487.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)C1=CC=CC=C1OP(=O)(OC2=CC=CC=C2)OC3=CC=CC=C3 CH$IUPAC: InChI=1S/C21H21O4P/c1-17(2)20-15-9-10-16-21(20)25-26(22,23-18-11-5-3-6-12-18)24-19-13-7-4-8-14-19/h3-17H,1-2H3 CH$LINK: CAS 64532-94-1 CH$LINK: INCHIKEY JJXNVYMIYBNZQX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014488.txt b/BAFG/MSBNK-BAFG-CSL23111014488.txt index 5dfa426cd78..c82c42e1e4c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014488.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014488.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)C1=CC=CC=C1OP(=O)(OC2=CC=CC=C2)OC3=CC=CC=C3 CH$IUPAC: InChI=1S/C21H21O4P/c1-17(2)20-15-9-10-16-21(20)25-26(22,23-18-11-5-3-6-12-18)24-19-13-7-4-8-14-19/h3-17H,1-2H3 CH$LINK: CAS 64532-94-1 CH$LINK: INCHIKEY JJXNVYMIYBNZQX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014489.txt b/BAFG/MSBNK-BAFG-CSL23111014489.txt index 63d01b04425..c5e35179de5 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014489.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014489.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)C1=CC=CC=C1OP(=O)(OC2=CC=CC=C2)OC3=CC=CC=C3 CH$IUPAC: InChI=1S/C21H21O4P/c1-17(2)20-15-9-10-16-21(20)25-26(22,23-18-11-5-3-6-12-18)24-19-13-7-4-8-14-19/h3-17H,1-2H3 CH$LINK: CAS 64532-94-1 CH$LINK: INCHIKEY JJXNVYMIYBNZQX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014490.txt b/BAFG/MSBNK-BAFG-CSL23111014490.txt index dc9b400f31c..2a4707196b5 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014490.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014490.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)C1=CC=CC=C1OP(=O)(OC2=CC=CC=C2)OC3=CC=CC=C3 CH$IUPAC: InChI=1S/C21H21O4P/c1-17(2)20-15-9-10-16-21(20)25-26(22,23-18-11-5-3-6-12-18)24-19-13-7-4-8-14-19/h3-17H,1-2H3 CH$LINK: CAS 64532-94-1 CH$LINK: INCHIKEY JJXNVYMIYBNZQX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014491.txt b/BAFG/MSBNK-BAFG-CSL23111014491.txt index e7a8cd8beef..41514be7a4d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014491.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014491.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCOP(=O)(OCCCC)OCCCC CH$IUPAC: InChI=1S/C12H27O4P/c1-4-7-10-14-17(13,15-11-8-5-2)16-12-9-6-3/h4-12H2,1-3H3 CH$LINK: CAS 126-73-8 CH$LINK: INCHIKEY STCOOQWBFONSKY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014492.txt b/BAFG/MSBNK-BAFG-CSL23111014492.txt index 2da9d839daa..9d2bbdfe775 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014492.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014492.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCOP(=O)(OCCCC)OCCCC CH$IUPAC: InChI=1S/C12H27O4P/c1-4-7-10-14-17(13,15-11-8-5-2)16-12-9-6-3/h4-12H2,1-3H3 CH$LINK: CAS 126-73-8 CH$LINK: INCHIKEY STCOOQWBFONSKY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014493.txt b/BAFG/MSBNK-BAFG-CSL23111014493.txt index 911312fd960..1c2b0b3fbdf 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014493.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014493.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCOP(=O)(OCCCC)OCCCC CH$IUPAC: InChI=1S/C12H27O4P/c1-4-7-10-14-17(13,15-11-8-5-2)16-12-9-6-3/h4-12H2,1-3H3 CH$LINK: CAS 126-73-8 CH$LINK: INCHIKEY STCOOQWBFONSKY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014494.txt b/BAFG/MSBNK-BAFG-CSL23111014494.txt index 7ed2131fd35..850a187eff2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014494.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014494.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCOP(=O)(OCCCC)OCCCC CH$IUPAC: InChI=1S/C12H27O4P/c1-4-7-10-14-17(13,15-11-8-5-2)16-12-9-6-3/h4-12H2,1-3H3 CH$LINK: CAS 126-73-8 CH$LINK: INCHIKEY STCOOQWBFONSKY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014495.txt b/BAFG/MSBNK-BAFG-CSL23111014495.txt index 39a407878f7..27ee45080d1 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014495.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014495.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCOP(=O)(OCCCC)OCCCC CH$IUPAC: InChI=1S/C12H27O4P/c1-4-7-10-14-17(13,15-11-8-5-2)16-12-9-6-3/h4-12H2,1-3H3 CH$LINK: CAS 126-73-8 CH$LINK: INCHIKEY STCOOQWBFONSKY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014496.txt b/BAFG/MSBNK-BAFG-CSL23111014496.txt index 05880a2b320..a088ee195cb 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014496.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014496.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCOP(=O)(OCCCC)OCCCC CH$IUPAC: InChI=1S/C12H27O4P/c1-4-7-10-14-17(13,15-11-8-5-2)16-12-9-6-3/h4-12H2,1-3H3 CH$LINK: CAS 126-73-8 CH$LINK: INCHIKEY STCOOQWBFONSKY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014497.txt b/BAFG/MSBNK-BAFG-CSL23111014497.txt index fc3948dca14..bf346d613ef 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014497.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014497.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCOP(=O)(OCCCC)OCCCC CH$IUPAC: InChI=1S/C12H27O4P/c1-4-7-10-14-17(13,15-11-8-5-2)16-12-9-6-3/h4-12H2,1-3H3 CH$LINK: CAS 126-73-8 CH$LINK: INCHIKEY STCOOQWBFONSKY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014498.txt b/BAFG/MSBNK-BAFG-CSL23111014498.txt index f75f00b24bc..a6ccc224c3b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014498.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014498.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCOP(=O)(OCCCC)OCCCC CH$IUPAC: InChI=1S/C12H27O4P/c1-4-7-10-14-17(13,15-11-8-5-2)16-12-9-6-3/h4-12H2,1-3H3 CH$LINK: CAS 126-73-8 CH$LINK: INCHIKEY STCOOQWBFONSKY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014499.txt b/BAFG/MSBNK-BAFG-CSL23111014499.txt index a911f0d0d29..48d00881170 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014499.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014499.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCOP(=O)(OCCCC)OCCCC CH$IUPAC: InChI=1S/C12H27O4P/c1-4-7-10-14-17(13,15-11-8-5-2)16-12-9-6-3/h4-12H2,1-3H3 CH$LINK: CAS 126-73-8 CH$LINK: INCHIKEY STCOOQWBFONSKY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014500.txt b/BAFG/MSBNK-BAFG-CSL23111014500.txt index 56d6837de67..06a78cacf5e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014500.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014500.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCOP(=O)(OCCCC)OCCCC CH$IUPAC: InChI=1S/C12H27O4P/c1-4-7-10-14-17(13,15-11-8-5-2)16-12-9-6-3/h4-12H2,1-3H3 CH$LINK: CAS 126-73-8 CH$LINK: INCHIKEY STCOOQWBFONSKY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014501.txt b/BAFG/MSBNK-BAFG-CSL23111014501.txt index d16a5d7a091..c7a80156292 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014501.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014501.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCOP(=O)(OCCCC)OCCCC CH$IUPAC: InChI=1S/C12H27O4P/c1-4-7-10-14-17(13,15-11-8-5-2)16-12-9-6-3/h4-12H2,1-3H3 CH$LINK: CAS 126-73-8 CH$LINK: INCHIKEY STCOOQWBFONSKY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014502.txt b/BAFG/MSBNK-BAFG-CSL23111014502.txt index 3681116c5a9..d1046992af7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014502.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014502.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCOP(=O)(OCCCC)OCCCC CH$IUPAC: InChI=1S/C12H27O4P/c1-4-7-10-14-17(13,15-11-8-5-2)16-12-9-6-3/h4-12H2,1-3H3 CH$LINK: CAS 126-73-8 CH$LINK: INCHIKEY STCOOQWBFONSKY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014503.txt b/BAFG/MSBNK-BAFG-CSL23111014503.txt index a6f92235ee3..46cbc9f9ef0 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014503.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014503.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCOP(=O)(OCCCC)OCCCC CH$IUPAC: InChI=1S/C12H27O4P/c1-4-7-10-14-17(13,15-11-8-5-2)16-12-9-6-3/h4-12H2,1-3H3 CH$LINK: CAS 126-73-8 CH$LINK: INCHIKEY STCOOQWBFONSKY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014504.txt b/BAFG/MSBNK-BAFG-CSL23111014504.txt index 9b656f5450a..6ea6c18b770 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014504.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014504.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCOP(=O)(OCCCC)OCCCC CH$IUPAC: InChI=1S/C12H27O4P/c1-4-7-10-14-17(13,15-11-8-5-2)16-12-9-6-3/h4-12H2,1-3H3 CH$LINK: CAS 126-73-8 CH$LINK: INCHIKEY STCOOQWBFONSKY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014505.txt b/BAFG/MSBNK-BAFG-CSL23111014505.txt index b1fe6156813..e73c85fa49d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014505.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014505.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCOP(=O)(OCCCC)OCCCC CH$IUPAC: InChI=1S/C12H27O4P/c1-4-7-10-14-17(13,15-11-8-5-2)16-12-9-6-3/h4-12H2,1-3H3 CH$LINK: CAS 126-73-8 CH$LINK: INCHIKEY STCOOQWBFONSKY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014506.txt b/BAFG/MSBNK-BAFG-CSL23111014506.txt index d33a9a69c38..96f3267c419 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014506.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014506.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCOP(=O)(OCCCC)OCCCC CH$IUPAC: InChI=1S/C12H27O4P/c1-4-7-10-14-17(13,15-11-8-5-2)16-12-9-6-3/h4-12H2,1-3H3 CH$LINK: CAS 126-73-8 CH$LINK: INCHIKEY STCOOQWBFONSKY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014507.txt b/BAFG/MSBNK-BAFG-CSL23111014507.txt index b25ffc64c48..d7b3df83f52 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014507.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014507.txt @@ -15,6 +15,7 @@ CH$SMILES: C[N+](C)(CCCl)C CH$IUPAC: InChI=1S/C5H13ClN/c1-7(2,3)5-4-6/h4-5H2,1-3H3/q+1 CH$LINK: CAS 7003-89-6 CH$LINK: INCHIKEY JUZXDNPBRPUIOR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014508.txt b/BAFG/MSBNK-BAFG-CSL23111014508.txt index bd019a8866c..4f2c593261a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014508.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014508.txt @@ -15,6 +15,7 @@ CH$SMILES: C[N+](C)(CCCl)C CH$IUPAC: InChI=1S/C5H13ClN/c1-7(2,3)5-4-6/h4-5H2,1-3H3/q+1 CH$LINK: CAS 7003-89-6 CH$LINK: INCHIKEY JUZXDNPBRPUIOR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014509.txt b/BAFG/MSBNK-BAFG-CSL23111014509.txt index 64e4880f893..19be19c9d28 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014509.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014509.txt @@ -15,6 +15,7 @@ CH$SMILES: C[N+](C)(CCCl)C CH$IUPAC: InChI=1S/C5H13ClN/c1-7(2,3)5-4-6/h4-5H2,1-3H3/q+1 CH$LINK: CAS 7003-89-6 CH$LINK: INCHIKEY JUZXDNPBRPUIOR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014510.txt b/BAFG/MSBNK-BAFG-CSL23111014510.txt index 57bc1d56dae..e9d4b2aca7b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014510.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014510.txt @@ -15,6 +15,7 @@ CH$SMILES: C[N+](C)(CCCl)C CH$IUPAC: InChI=1S/C5H13ClN/c1-7(2,3)5-4-6/h4-5H2,1-3H3/q+1 CH$LINK: CAS 7003-89-6 CH$LINK: INCHIKEY JUZXDNPBRPUIOR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014511.txt b/BAFG/MSBNK-BAFG-CSL23111014511.txt index 2dbc1e81335..fb757e7347a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014511.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014511.txt @@ -15,6 +15,7 @@ CH$SMILES: C[N+](C)(CCCl)C CH$IUPAC: InChI=1S/C5H13ClN/c1-7(2,3)5-4-6/h4-5H2,1-3H3/q+1 CH$LINK: CAS 7003-89-6 CH$LINK: INCHIKEY JUZXDNPBRPUIOR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014512.txt b/BAFG/MSBNK-BAFG-CSL23111014512.txt index cc62a0d9f9c..1024833038d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014512.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014512.txt @@ -15,6 +15,7 @@ CH$SMILES: C[N+](C)(CCCl)C CH$IUPAC: InChI=1S/C5H13ClN/c1-7(2,3)5-4-6/h4-5H2,1-3H3/q+1 CH$LINK: CAS 7003-89-6 CH$LINK: INCHIKEY JUZXDNPBRPUIOR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014513.txt b/BAFG/MSBNK-BAFG-CSL23111014513.txt index 197346103d1..c46059e9121 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014513.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014513.txt @@ -15,6 +15,7 @@ CH$SMILES: C[N+](C)(CCCl)C CH$IUPAC: InChI=1S/C5H13ClN/c1-7(2,3)5-4-6/h4-5H2,1-3H3/q+1 CH$LINK: CAS 7003-89-6 CH$LINK: INCHIKEY JUZXDNPBRPUIOR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014514.txt b/BAFG/MSBNK-BAFG-CSL23111014514.txt index 182a67ef174..437c6382baa 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014514.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014514.txt @@ -15,6 +15,7 @@ CH$SMILES: C[N+](C)(CCCl)C CH$IUPAC: InChI=1S/C5H13ClN/c1-7(2,3)5-4-6/h4-5H2,1-3H3/q+1 CH$LINK: CAS 7003-89-6 CH$LINK: INCHIKEY JUZXDNPBRPUIOR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014515.txt b/BAFG/MSBNK-BAFG-CSL23111014515.txt index 5da8e796bf2..ab5f3b626fa 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014515.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014515.txt @@ -15,6 +15,7 @@ CH$SMILES: C[N+](C)(CCCl)C CH$IUPAC: InChI=1S/C5H13ClN/c1-7(2,3)5-4-6/h4-5H2,1-3H3/q+1 CH$LINK: CAS 7003-89-6 CH$LINK: INCHIKEY JUZXDNPBRPUIOR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014516.txt b/BAFG/MSBNK-BAFG-CSL23111014516.txt index a628dca8320..174412572af 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014516.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014516.txt @@ -15,6 +15,7 @@ CH$SMILES: C[N+](C)(CCCl)C CH$IUPAC: InChI=1S/C5H13ClN/c1-7(2,3)5-4-6/h4-5H2,1-3H3/q+1 CH$LINK: CAS 7003-89-6 CH$LINK: INCHIKEY JUZXDNPBRPUIOR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014517.txt b/BAFG/MSBNK-BAFG-CSL23111014517.txt index 2a8702e2f23..03aaee72807 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014517.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014517.txt @@ -15,6 +15,7 @@ CH$SMILES: C[N+](C)(CCCl)C CH$IUPAC: InChI=1S/C5H13ClN/c1-7(2,3)5-4-6/h4-5H2,1-3H3/q+1 CH$LINK: CAS 7003-89-6 CH$LINK: INCHIKEY JUZXDNPBRPUIOR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014518.txt b/BAFG/MSBNK-BAFG-CSL23111014518.txt index fa4cfb0af6e..587690d8eed 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014518.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014518.txt @@ -15,6 +15,7 @@ CH$SMILES: C[N+](C)(CCCl)C CH$IUPAC: InChI=1S/C5H13ClN/c1-7(2,3)5-4-6/h4-5H2,1-3H3/q+1 CH$LINK: CAS 7003-89-6 CH$LINK: INCHIKEY JUZXDNPBRPUIOR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014519.txt b/BAFG/MSBNK-BAFG-CSL23111014519.txt index bc6ea29b34d..9f246bf059e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014519.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014519.txt @@ -15,6 +15,7 @@ CH$SMILES: C[N+](C)(CCCl)C CH$IUPAC: InChI=1S/C5H13ClN/c1-7(2,3)5-4-6/h4-5H2,1-3H3/q+1 CH$LINK: CAS 7003-89-6 CH$LINK: INCHIKEY JUZXDNPBRPUIOR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014520.txt b/BAFG/MSBNK-BAFG-CSL23111014520.txt index 79ef7588f62..93244e82f7d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014520.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014520.txt @@ -15,6 +15,7 @@ CH$SMILES: C[N+](C)(CCCl)C CH$IUPAC: InChI=1S/C5H13ClN/c1-7(2,3)5-4-6/h4-5H2,1-3H3/q+1 CH$LINK: CAS 7003-89-6 CH$LINK: INCHIKEY JUZXDNPBRPUIOR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014521.txt b/BAFG/MSBNK-BAFG-CSL23111014521.txt index c520f35ff5d..40dea7f894b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014521.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014521.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)NP(=O)(OC)SC CH$IUPAC: InChI=1S/C4H10NO3PS/c1-4(6)5-9(7,8-2)10-3/h1-3H3,(H,5,6,7) CH$LINK: CAS 30560-19-1 CH$LINK: INCHIKEY YASYVMFAVPKPKE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001438; Organic compounds; Organophosphorus compounds; Organothiophosphorus compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014522.txt b/BAFG/MSBNK-BAFG-CSL23111014522.txt index edb4dc3632e..ffba02cd478 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014522.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014522.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)NP(=O)(OC)SC CH$IUPAC: InChI=1S/C4H10NO3PS/c1-4(6)5-9(7,8-2)10-3/h1-3H3,(H,5,6,7) CH$LINK: CAS 30560-19-1 CH$LINK: INCHIKEY YASYVMFAVPKPKE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001438; Organic compounds; Organophosphorus compounds; Organothiophosphorus compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014523.txt b/BAFG/MSBNK-BAFG-CSL23111014523.txt index 0dfd6ef4911..243bdaadb07 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014523.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014523.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)NP(=O)(OC)SC CH$IUPAC: InChI=1S/C4H10NO3PS/c1-4(6)5-9(7,8-2)10-3/h1-3H3,(H,5,6,7) CH$LINK: CAS 30560-19-1 CH$LINK: INCHIKEY YASYVMFAVPKPKE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001438; Organic compounds; Organophosphorus compounds; Organothiophosphorus compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014524.txt b/BAFG/MSBNK-BAFG-CSL23111014524.txt index 0dbe82151ac..9eb80260916 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014524.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014524.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)NP(=O)(OC)SC CH$IUPAC: InChI=1S/C4H10NO3PS/c1-4(6)5-9(7,8-2)10-3/h1-3H3,(H,5,6,7) CH$LINK: CAS 30560-19-1 CH$LINK: INCHIKEY YASYVMFAVPKPKE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001438; Organic compounds; Organophosphorus compounds; Organothiophosphorus compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014525.txt b/BAFG/MSBNK-BAFG-CSL23111014525.txt index 7365aa2fce3..37cf181133b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014525.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014525.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)NP(=O)(OC)SC CH$IUPAC: InChI=1S/C4H10NO3PS/c1-4(6)5-9(7,8-2)10-3/h1-3H3,(H,5,6,7) CH$LINK: CAS 30560-19-1 CH$LINK: INCHIKEY YASYVMFAVPKPKE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001438; Organic compounds; Organophosphorus compounds; Organothiophosphorus compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014526.txt b/BAFG/MSBNK-BAFG-CSL23111014526.txt index 6f7456960a5..5092d88af05 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014526.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014526.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)NP(=O)(OC)SC CH$IUPAC: InChI=1S/C4H10NO3PS/c1-4(6)5-9(7,8-2)10-3/h1-3H3,(H,5,6,7) CH$LINK: CAS 30560-19-1 CH$LINK: INCHIKEY YASYVMFAVPKPKE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001438; Organic compounds; Organophosphorus compounds; Organothiophosphorus compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014527.txt b/BAFG/MSBNK-BAFG-CSL23111014527.txt index dca5ee72444..1c258272a62 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014527.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014527.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)NP(=O)(OC)SC CH$IUPAC: InChI=1S/C4H10NO3PS/c1-4(6)5-9(7,8-2)10-3/h1-3H3,(H,5,6,7) CH$LINK: CAS 30560-19-1 CH$LINK: INCHIKEY YASYVMFAVPKPKE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001438; Organic compounds; Organophosphorus compounds; Organothiophosphorus compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014528.txt b/BAFG/MSBNK-BAFG-CSL23111014528.txt index 39f01ca2bdd..4930b463819 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014528.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014528.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)NP(=O)(OC)SC CH$IUPAC: InChI=1S/C4H10NO3PS/c1-4(6)5-9(7,8-2)10-3/h1-3H3,(H,5,6,7) CH$LINK: CAS 30560-19-1 CH$LINK: INCHIKEY YASYVMFAVPKPKE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001438; Organic compounds; Organophosphorus compounds; Organothiophosphorus compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014529.txt b/BAFG/MSBNK-BAFG-CSL23111014529.txt index cac8bba4779..b3bb2f27c38 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014529.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014529.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)NP(=O)(OC)SC CH$IUPAC: InChI=1S/C4H10NO3PS/c1-4(6)5-9(7,8-2)10-3/h1-3H3,(H,5,6,7) CH$LINK: CAS 30560-19-1 CH$LINK: INCHIKEY YASYVMFAVPKPKE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001438; Organic compounds; Organophosphorus compounds; Organothiophosphorus compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014530.txt b/BAFG/MSBNK-BAFG-CSL23111014530.txt index 0b4e6d2e097..c38d4c4998d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014530.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014530.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)NP(=O)(OC)SC CH$IUPAC: InChI=1S/C4H10NO3PS/c1-4(6)5-9(7,8-2)10-3/h1-3H3,(H,5,6,7) CH$LINK: CAS 30560-19-1 CH$LINK: INCHIKEY YASYVMFAVPKPKE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001438; Organic compounds; Organophosphorus compounds; Organothiophosphorus compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014531.txt b/BAFG/MSBNK-BAFG-CSL23111014531.txt index c1b405207a8..e208e426034 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014531.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014531.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)NP(=O)(OC)SC CH$IUPAC: InChI=1S/C4H10NO3PS/c1-4(6)5-9(7,8-2)10-3/h1-3H3,(H,5,6,7) CH$LINK: CAS 30560-19-1 CH$LINK: INCHIKEY YASYVMFAVPKPKE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001438; Organic compounds; Organophosphorus compounds; Organothiophosphorus compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014532.txt b/BAFG/MSBNK-BAFG-CSL23111014532.txt index 908177b2311..78661692cd4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014532.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014532.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)NP(=O)(OC)SC CH$IUPAC: InChI=1S/C4H10NO3PS/c1-4(6)5-9(7,8-2)10-3/h1-3H3,(H,5,6,7) CH$LINK: CAS 30560-19-1 CH$LINK: INCHIKEY YASYVMFAVPKPKE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001438; Organic compounds; Organophosphorus compounds; Organothiophosphorus compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014533.txt b/BAFG/MSBNK-BAFG-CSL23111014533.txt index 08b0f458a2b..861e52adea0 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014533.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014533.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)NP(=O)(OC)SC CH$IUPAC: InChI=1S/C4H10NO3PS/c1-4(6)5-9(7,8-2)10-3/h1-3H3,(H,5,6,7) CH$LINK: CAS 30560-19-1 CH$LINK: INCHIKEY YASYVMFAVPKPKE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001438; Organic compounds; Organophosphorus compounds; Organothiophosphorus compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014534.txt b/BAFG/MSBNK-BAFG-CSL23111014534.txt index d4b6d79c7c5..b1ad2361b7b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014534.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014534.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)NP(=O)(OC)SC CH$IUPAC: InChI=1S/C4H10NO3PS/c1-4(6)5-9(7,8-2)10-3/h1-3H3,(H,5,6,7) CH$LINK: CAS 30560-19-1 CH$LINK: INCHIKEY YASYVMFAVPKPKE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001438; Organic compounds; Organophosphorus compounds; Organothiophosphorus compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014535.txt b/BAFG/MSBNK-BAFG-CSL23111014535.txt index 1d0878c33e8..a81d8c3b41f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014535.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014535.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)NP(=O)(OC)SC CH$IUPAC: InChI=1S/C4H10NO3PS/c1-4(6)5-9(7,8-2)10-3/h1-3H3,(H,5,6,7) CH$LINK: CAS 30560-19-1 CH$LINK: INCHIKEY YASYVMFAVPKPKE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001438; Organic compounds; Organophosphorus compounds; Organothiophosphorus compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014536.txt b/BAFG/MSBNK-BAFG-CSL23111014536.txt index bd342b625dc..b43528ab511 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014536.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014536.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)NP(=O)(OC)SC CH$IUPAC: InChI=1S/C4H10NO3PS/c1-4(6)5-9(7,8-2)10-3/h1-3H3,(H,5,6,7) CH$LINK: CAS 30560-19-1 CH$LINK: INCHIKEY YASYVMFAVPKPKE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001438; Organic compounds; Organophosphorus compounds; Organothiophosphorus compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014537.txt b/BAFG/MSBNK-BAFG-CSL23111014537.txt index f9a180b5c5f..ca88b9709a2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014537.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014537.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=C(C=C(C(=C1Br)O)Br)C#N CH$IUPAC: InChI=1S/C7H3Br2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H CH$LINK: CAS 1689-84-5 CH$LINK: INCHIKEY UPMXNNIRAGDFEH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001530; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzonitriles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014538.txt b/BAFG/MSBNK-BAFG-CSL23111014538.txt index 514043e00df..7a45f52c811 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014538.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014538.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=C(C=C(C(=C1Br)O)Br)C#N CH$IUPAC: InChI=1S/C7H3Br2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H CH$LINK: CAS 1689-84-5 CH$LINK: INCHIKEY UPMXNNIRAGDFEH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001530; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzonitriles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014539.txt b/BAFG/MSBNK-BAFG-CSL23111014539.txt index 63bacb0a12b..46006a95469 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014539.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014539.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=C(C=C(C(=C1Br)O)Br)C#N CH$IUPAC: InChI=1S/C7H3Br2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H CH$LINK: CAS 1689-84-5 CH$LINK: INCHIKEY UPMXNNIRAGDFEH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001530; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzonitriles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014540.txt b/BAFG/MSBNK-BAFG-CSL23111014540.txt index c9cfb1903c7..8dbe7b33449 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014540.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014540.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=C(C=C(C(=C1Br)O)Br)C#N CH$IUPAC: InChI=1S/C7H3Br2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H CH$LINK: CAS 1689-84-5 CH$LINK: INCHIKEY UPMXNNIRAGDFEH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001530; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzonitriles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014541.txt b/BAFG/MSBNK-BAFG-CSL23111014541.txt index a7006540c2d..d69628b5303 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014541.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014541.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=C(C=C(C(=C1Br)O)Br)C#N CH$IUPAC: InChI=1S/C7H3Br2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H CH$LINK: CAS 1689-84-5 CH$LINK: INCHIKEY UPMXNNIRAGDFEH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001530; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzonitriles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014542.txt b/BAFG/MSBNK-BAFG-CSL23111014542.txt index 3d78d218c81..fb2d59bf21b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014542.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014542.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=C(C=C(C(=C1Br)O)Br)C#N CH$IUPAC: InChI=1S/C7H3Br2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H CH$LINK: CAS 1689-84-5 CH$LINK: INCHIKEY UPMXNNIRAGDFEH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001530; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzonitriles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014543.txt b/BAFG/MSBNK-BAFG-CSL23111014543.txt index 5231d9f5ec8..9c7fdbdf025 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014543.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014543.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=C(C=C(C(=C1Br)O)Br)C#N CH$IUPAC: InChI=1S/C7H3Br2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H CH$LINK: CAS 1689-84-5 CH$LINK: INCHIKEY UPMXNNIRAGDFEH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001530; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzonitriles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014544.txt b/BAFG/MSBNK-BAFG-CSL23111014544.txt index aa9cc220f31..8d82ae6dafc 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014544.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014544.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=C(C=C(C(=C1Br)O)Br)C#N CH$IUPAC: InChI=1S/C7H3Br2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H CH$LINK: CAS 1689-84-5 CH$LINK: INCHIKEY UPMXNNIRAGDFEH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001530; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzonitriles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014545.txt b/BAFG/MSBNK-BAFG-CSL23111014545.txt index b7fe3a5fccc..197f2961214 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014545.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014545.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=C(C=C(C(=C1Br)O)Br)C#N CH$IUPAC: InChI=1S/C7H3Br2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H CH$LINK: CAS 1689-84-5 CH$LINK: INCHIKEY UPMXNNIRAGDFEH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001530; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzonitriles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014546.txt b/BAFG/MSBNK-BAFG-CSL23111014546.txt index a45d22b9a0f..ac87fffd125 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014546.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014546.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=C(C=C(C(=C1Br)O)Br)C#N CH$IUPAC: InChI=1S/C7H3Br2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H CH$LINK: CAS 1689-84-5 CH$LINK: INCHIKEY UPMXNNIRAGDFEH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001530; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzonitriles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014547.txt b/BAFG/MSBNK-BAFG-CSL23111014547.txt index 2237181598d..0660db50114 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014547.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014547.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=C(C=C(C(=C1Br)O)Br)C#N CH$IUPAC: InChI=1S/C7H3Br2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H CH$LINK: CAS 1689-84-5 CH$LINK: INCHIKEY UPMXNNIRAGDFEH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001530; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzonitriles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014548.txt b/BAFG/MSBNK-BAFG-CSL23111014548.txt index 530877ca692..34fa79dfd78 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014548.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014548.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=C(C=C(C(=C1Br)O)Br)C#N CH$IUPAC: InChI=1S/C7H3Br2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H CH$LINK: CAS 1689-84-5 CH$LINK: INCHIKEY UPMXNNIRAGDFEH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001530; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzonitriles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014549.txt b/BAFG/MSBNK-BAFG-CSL23111014549.txt index 8685469e7ed..099427f6389 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014549.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014549.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=C(C=C(C(=C1Br)O)Br)C#N CH$IUPAC: InChI=1S/C7H3Br2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H CH$LINK: CAS 1689-84-5 CH$LINK: INCHIKEY UPMXNNIRAGDFEH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001530; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzonitriles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014550.txt b/BAFG/MSBNK-BAFG-CSL23111014550.txt index 7e99a170a56..775cb1ca767 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014550.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014550.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=C(C=C(C(=C1Br)O)Br)C#N CH$IUPAC: InChI=1S/C7H3Br2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H CH$LINK: CAS 1689-84-5 CH$LINK: INCHIKEY UPMXNNIRAGDFEH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001530; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzonitriles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014551.txt b/BAFG/MSBNK-BAFG-CSL23111014551.txt index 7cbdf815c71..1731bf478b5 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014551.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014551.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=C(C=C(C(=C1Br)O)Br)C#N CH$IUPAC: InChI=1S/C7H3Br2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H CH$LINK: CAS 1689-84-5 CH$LINK: INCHIKEY UPMXNNIRAGDFEH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001530; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzonitriles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014552.txt b/BAFG/MSBNK-BAFG-CSL23111014552.txt index 6e62c10f923..1792e64472a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014552.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014552.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=C(C=C(C(=C1Br)O)Br)C#N CH$IUPAC: InChI=1S/C7H3Br2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H CH$LINK: CAS 1689-84-5 CH$LINK: INCHIKEY UPMXNNIRAGDFEH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001530; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzonitriles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014553.txt b/BAFG/MSBNK-BAFG-CSL23111014553.txt index 6ce0d41b495..cf2607b6e86 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014553.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014553.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)NC(=O)C2=CC=CC=C2I CH$IUPAC: InChI=1S/C13H10INO/c14-12-9-5-4-8-11(12)13(16)15-10-6-2-1-3-7-10/h1-9H,(H,15,16) CH$LINK: CAS 15310-01-7 CH$LINK: INCHIKEY LJOZMWRYMKECFF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014554.txt b/BAFG/MSBNK-BAFG-CSL23111014554.txt index 9ba4db32c69..ff2f163b434 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014554.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014554.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)NC(=O)C2=CC=CC=C2I CH$IUPAC: InChI=1S/C13H10INO/c14-12-9-5-4-8-11(12)13(16)15-10-6-2-1-3-7-10/h1-9H,(H,15,16) CH$LINK: CAS 15310-01-7 CH$LINK: INCHIKEY LJOZMWRYMKECFF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014555.txt b/BAFG/MSBNK-BAFG-CSL23111014555.txt index a3294c22503..d1efaa99222 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014555.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014555.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)NC(=O)C2=CC=CC=C2I CH$IUPAC: InChI=1S/C13H10INO/c14-12-9-5-4-8-11(12)13(16)15-10-6-2-1-3-7-10/h1-9H,(H,15,16) CH$LINK: CAS 15310-01-7 CH$LINK: INCHIKEY LJOZMWRYMKECFF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014556.txt b/BAFG/MSBNK-BAFG-CSL23111014556.txt index 6b6f75d493e..f51c533dc5c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014556.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014556.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)NC(=O)C2=CC=CC=C2I CH$IUPAC: InChI=1S/C13H10INO/c14-12-9-5-4-8-11(12)13(16)15-10-6-2-1-3-7-10/h1-9H,(H,15,16) CH$LINK: CAS 15310-01-7 CH$LINK: INCHIKEY LJOZMWRYMKECFF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014557.txt b/BAFG/MSBNK-BAFG-CSL23111014557.txt index 3dafd5ce8c1..94a97ed0ecf 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014557.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014557.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)NC(=O)C2=CC=CC=C2I CH$IUPAC: InChI=1S/C13H10INO/c14-12-9-5-4-8-11(12)13(16)15-10-6-2-1-3-7-10/h1-9H,(H,15,16) CH$LINK: CAS 15310-01-7 CH$LINK: INCHIKEY LJOZMWRYMKECFF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014558.txt b/BAFG/MSBNK-BAFG-CSL23111014558.txt index f7592286a8a..a0497b82da1 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014558.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014558.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)NC(=O)C2=CC=CC=C2I CH$IUPAC: InChI=1S/C13H10INO/c14-12-9-5-4-8-11(12)13(16)15-10-6-2-1-3-7-10/h1-9H,(H,15,16) CH$LINK: CAS 15310-01-7 CH$LINK: INCHIKEY LJOZMWRYMKECFF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014559.txt b/BAFG/MSBNK-BAFG-CSL23111014559.txt index 7d2da9422a0..d3ef3fc646b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014559.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014559.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)NC(=O)C2=CC=CC=C2I CH$IUPAC: InChI=1S/C13H10INO/c14-12-9-5-4-8-11(12)13(16)15-10-6-2-1-3-7-10/h1-9H,(H,15,16) CH$LINK: CAS 15310-01-7 CH$LINK: INCHIKEY LJOZMWRYMKECFF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014560.txt b/BAFG/MSBNK-BAFG-CSL23111014560.txt index 97771474357..001926fe25c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014560.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014560.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)NC(=O)C2=CC=CC=C2I CH$IUPAC: InChI=1S/C13H10INO/c14-12-9-5-4-8-11(12)13(16)15-10-6-2-1-3-7-10/h1-9H,(H,15,16) CH$LINK: CAS 15310-01-7 CH$LINK: INCHIKEY LJOZMWRYMKECFF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014561.txt b/BAFG/MSBNK-BAFG-CSL23111014561.txt index 9491f71cb57..d80744cc90c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014561.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014561.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)NC(=O)C2=CC=CC=C2I CH$IUPAC: InChI=1S/C13H10INO/c14-12-9-5-4-8-11(12)13(16)15-10-6-2-1-3-7-10/h1-9H,(H,15,16) CH$LINK: CAS 15310-01-7 CH$LINK: INCHIKEY LJOZMWRYMKECFF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014562.txt b/BAFG/MSBNK-BAFG-CSL23111014562.txt index d476b9a3b07..3ba333b14dc 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014562.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014562.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)NC(=O)C2=CC=CC=C2I CH$IUPAC: InChI=1S/C13H10INO/c14-12-9-5-4-8-11(12)13(16)15-10-6-2-1-3-7-10/h1-9H,(H,15,16) CH$LINK: CAS 15310-01-7 CH$LINK: INCHIKEY LJOZMWRYMKECFF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014563.txt b/BAFG/MSBNK-BAFG-CSL23111014563.txt index c6aa7d62f30..03e25df8abf 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014563.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014563.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)NC(=O)C2=CC=CC=C2I CH$IUPAC: InChI=1S/C13H10INO/c14-12-9-5-4-8-11(12)13(16)15-10-6-2-1-3-7-10/h1-9H,(H,15,16) CH$LINK: CAS 15310-01-7 CH$LINK: INCHIKEY LJOZMWRYMKECFF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014564.txt b/BAFG/MSBNK-BAFG-CSL23111014564.txt index f5aeda2f449..63d95b69ceb 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014564.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014564.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)NC(=O)C2=CC=CC=C2I CH$IUPAC: InChI=1S/C13H10INO/c14-12-9-5-4-8-11(12)13(16)15-10-6-2-1-3-7-10/h1-9H,(H,15,16) CH$LINK: CAS 15310-01-7 CH$LINK: INCHIKEY LJOZMWRYMKECFF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014565.txt b/BAFG/MSBNK-BAFG-CSL23111014565.txt index 84491592377..4e7f23a8c37 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014565.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014565.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)NC(=O)C2=CC=CC=C2I CH$IUPAC: InChI=1S/C13H10INO/c14-12-9-5-4-8-11(12)13(16)15-10-6-2-1-3-7-10/h1-9H,(H,15,16) CH$LINK: CAS 15310-01-7 CH$LINK: INCHIKEY LJOZMWRYMKECFF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014566.txt b/BAFG/MSBNK-BAFG-CSL23111014566.txt index 1842318a642..1133726c849 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014566.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014566.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)NC(=O)C2=CC=CC=C2I CH$IUPAC: InChI=1S/C13H10INO/c14-12-9-5-4-8-11(12)13(16)15-10-6-2-1-3-7-10/h1-9H,(H,15,16) CH$LINK: CAS 15310-01-7 CH$LINK: INCHIKEY LJOZMWRYMKECFF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014567.txt b/BAFG/MSBNK-BAFG-CSL23111014567.txt index 261c21de1a7..319a1c38e1c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014567.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014567.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)NC(=O)C2=CC=CC=C2I CH$IUPAC: InChI=1S/C13H10INO/c14-12-9-5-4-8-11(12)13(16)15-10-6-2-1-3-7-10/h1-9H,(H,15,16) CH$LINK: CAS 15310-01-7 CH$LINK: INCHIKEY LJOZMWRYMKECFF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014568.txt b/BAFG/MSBNK-BAFG-CSL23111014568.txt index 1ddb3afde4c..467d88dc223 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014568.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014568.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)NC(=O)C2=CC=CC=C2I CH$IUPAC: InChI=1S/C13H10INO/c14-12-9-5-4-8-11(12)13(16)15-10-6-2-1-3-7-10/h1-9H,(H,15,16) CH$LINK: CAS 15310-01-7 CH$LINK: INCHIKEY LJOZMWRYMKECFF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014569.txt b/BAFG/MSBNK-BAFG-CSL23111014569.txt index f2f0237e132..30b8702de0f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014569.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014569.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)NP(=O)(OC)SC CH$IUPAC: InChI=1S/C4H10NO3PS/c1-4(6)5-9(7,8-2)10-3/h1-3H3,(H,5,6,7) CH$LINK: CAS 30560-19-1 CH$LINK: INCHIKEY YASYVMFAVPKPKE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001438; Organic compounds; Organophosphorus compounds; Organothiophosphorus compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014570.txt b/BAFG/MSBNK-BAFG-CSL23111014570.txt index 7361d703e4c..ab2eafb4fcc 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014570.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014570.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)NP(=O)(OC)SC CH$IUPAC: InChI=1S/C4H10NO3PS/c1-4(6)5-9(7,8-2)10-3/h1-3H3,(H,5,6,7) CH$LINK: CAS 30560-19-1 CH$LINK: INCHIKEY YASYVMFAVPKPKE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001438; Organic compounds; Organophosphorus compounds; Organothiophosphorus compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014571.txt b/BAFG/MSBNK-BAFG-CSL23111014571.txt index b298bb367e4..4472303c44b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014571.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014571.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)NP(=O)(OC)SC CH$IUPAC: InChI=1S/C4H10NO3PS/c1-4(6)5-9(7,8-2)10-3/h1-3H3,(H,5,6,7) CH$LINK: CAS 30560-19-1 CH$LINK: INCHIKEY YASYVMFAVPKPKE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001438; Organic compounds; Organophosphorus compounds; Organothiophosphorus compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014572.txt b/BAFG/MSBNK-BAFG-CSL23111014572.txt index 2083d510d3d..1b620cd42dc 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014572.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014572.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)NP(=O)(OC)SC CH$IUPAC: InChI=1S/C4H10NO3PS/c1-4(6)5-9(7,8-2)10-3/h1-3H3,(H,5,6,7) CH$LINK: CAS 30560-19-1 CH$LINK: INCHIKEY YASYVMFAVPKPKE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001438; Organic compounds; Organophosphorus compounds; Organothiophosphorus compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014573.txt b/BAFG/MSBNK-BAFG-CSL23111014573.txt index 59ed25f1fc7..1e4a5c9469a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014573.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014573.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)NP(=O)(OC)SC CH$IUPAC: InChI=1S/C4H10NO3PS/c1-4(6)5-9(7,8-2)10-3/h1-3H3,(H,5,6,7) CH$LINK: CAS 30560-19-1 CH$LINK: INCHIKEY YASYVMFAVPKPKE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001438; Organic compounds; Organophosphorus compounds; Organothiophosphorus compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014574.txt b/BAFG/MSBNK-BAFG-CSL23111014574.txt index 7a141c5ec6c..2b08741c203 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014574.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014574.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)NP(=O)(OC)SC CH$IUPAC: InChI=1S/C4H10NO3PS/c1-4(6)5-9(7,8-2)10-3/h1-3H3,(H,5,6,7) CH$LINK: CAS 30560-19-1 CH$LINK: INCHIKEY YASYVMFAVPKPKE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001438; Organic compounds; Organophosphorus compounds; Organothiophosphorus compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014575.txt b/BAFG/MSBNK-BAFG-CSL23111014575.txt index aa73f4574c3..ff368e0730f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014575.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014575.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)NP(=O)(OC)SC CH$IUPAC: InChI=1S/C4H10NO3PS/c1-4(6)5-9(7,8-2)10-3/h1-3H3,(H,5,6,7) CH$LINK: CAS 30560-19-1 CH$LINK: INCHIKEY YASYVMFAVPKPKE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001438; Organic compounds; Organophosphorus compounds; Organothiophosphorus compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014576.txt b/BAFG/MSBNK-BAFG-CSL23111014576.txt index 13c2aa1d25d..94b8ecb3a25 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014576.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014576.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)NP(=O)(OC)SC CH$IUPAC: InChI=1S/C4H10NO3PS/c1-4(6)5-9(7,8-2)10-3/h1-3H3,(H,5,6,7) CH$LINK: CAS 30560-19-1 CH$LINK: INCHIKEY YASYVMFAVPKPKE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001438; Organic compounds; Organophosphorus compounds; Organothiophosphorus compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014577.txt b/BAFG/MSBNK-BAFG-CSL23111014577.txt index e8c8fff8078..36371ee5fbd 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014577.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014577.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)NP(=O)(OC)SC CH$IUPAC: InChI=1S/C4H10NO3PS/c1-4(6)5-9(7,8-2)10-3/h1-3H3,(H,5,6,7) CH$LINK: CAS 30560-19-1 CH$LINK: INCHIKEY YASYVMFAVPKPKE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001438; Organic compounds; Organophosphorus compounds; Organothiophosphorus compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014578.txt b/BAFG/MSBNK-BAFG-CSL23111014578.txt index 92e0cfc0788..cc6a4b2c3d6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014578.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014578.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)NP(=O)(OC)SC CH$IUPAC: InChI=1S/C4H10NO3PS/c1-4(6)5-9(7,8-2)10-3/h1-3H3,(H,5,6,7) CH$LINK: CAS 30560-19-1 CH$LINK: INCHIKEY YASYVMFAVPKPKE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001438; Organic compounds; Organophosphorus compounds; Organothiophosphorus compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014579.txt b/BAFG/MSBNK-BAFG-CSL23111014579.txt index 47e3eafa95d..6b3a61e9aee 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014579.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014579.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)NP(=O)(OC)SC CH$IUPAC: InChI=1S/C4H10NO3PS/c1-4(6)5-9(7,8-2)10-3/h1-3H3,(H,5,6,7) CH$LINK: CAS 30560-19-1 CH$LINK: INCHIKEY YASYVMFAVPKPKE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001438; Organic compounds; Organophosphorus compounds; Organothiophosphorus compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014580.txt b/BAFG/MSBNK-BAFG-CSL23111014580.txt index 87acf8ec157..04cad859375 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014580.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014580.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)NP(=O)(OC)SC CH$IUPAC: InChI=1S/C4H10NO3PS/c1-4(6)5-9(7,8-2)10-3/h1-3H3,(H,5,6,7) CH$LINK: CAS 30560-19-1 CH$LINK: INCHIKEY YASYVMFAVPKPKE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001438; Organic compounds; Organophosphorus compounds; Organothiophosphorus compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014581.txt b/BAFG/MSBNK-BAFG-CSL23111014581.txt index 6c847c2179a..9333db794bc 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014581.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014581.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)NP(=O)(OC)SC CH$IUPAC: InChI=1S/C4H10NO3PS/c1-4(6)5-9(7,8-2)10-3/h1-3H3,(H,5,6,7) CH$LINK: CAS 30560-19-1 CH$LINK: INCHIKEY YASYVMFAVPKPKE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001438; Organic compounds; Organophosphorus compounds; Organothiophosphorus compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014582.txt b/BAFG/MSBNK-BAFG-CSL23111014582.txt index 5dd6f1c8f41..4fd9c70baf8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014582.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014582.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)NP(=O)(OC)SC CH$IUPAC: InChI=1S/C4H10NO3PS/c1-4(6)5-9(7,8-2)10-3/h1-3H3,(H,5,6,7) CH$LINK: CAS 30560-19-1 CH$LINK: INCHIKEY YASYVMFAVPKPKE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001438; Organic compounds; Organophosphorus compounds; Organothiophosphorus compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014583.txt b/BAFG/MSBNK-BAFG-CSL23111014583.txt index 17154d26d98..b60ff252cee 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014583.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014583.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)NC(=O)C2=CC=CC=C2I CH$IUPAC: InChI=1S/C13H10INO/c14-12-9-5-4-8-11(12)13(16)15-10-6-2-1-3-7-10/h1-9H,(H,15,16) CH$LINK: CAS 15310-01-7 CH$LINK: INCHIKEY LJOZMWRYMKECFF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014584.txt b/BAFG/MSBNK-BAFG-CSL23111014584.txt index f7a6463d4fc..c483172c07a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014584.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014584.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)NC(=O)C2=CC=CC=C2I CH$IUPAC: InChI=1S/C13H10INO/c14-12-9-5-4-8-11(12)13(16)15-10-6-2-1-3-7-10/h1-9H,(H,15,16) CH$LINK: CAS 15310-01-7 CH$LINK: INCHIKEY LJOZMWRYMKECFF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014585.txt b/BAFG/MSBNK-BAFG-CSL23111014585.txt index 166a3d50b2b..0cb24459cf3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014585.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014585.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)NC(=O)C2=CC=CC=C2I CH$IUPAC: InChI=1S/C13H10INO/c14-12-9-5-4-8-11(12)13(16)15-10-6-2-1-3-7-10/h1-9H,(H,15,16) CH$LINK: CAS 15310-01-7 CH$LINK: INCHIKEY LJOZMWRYMKECFF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014586.txt b/BAFG/MSBNK-BAFG-CSL23111014586.txt index f65d787de8e..b3a039d8275 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014586.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014586.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)NC(=O)C2=CC=CC=C2I CH$IUPAC: InChI=1S/C13H10INO/c14-12-9-5-4-8-11(12)13(16)15-10-6-2-1-3-7-10/h1-9H,(H,15,16) CH$LINK: CAS 15310-01-7 CH$LINK: INCHIKEY LJOZMWRYMKECFF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014587.txt b/BAFG/MSBNK-BAFG-CSL23111014587.txt index 26d46a48f45..ce334d33bc9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014587.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014587.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)NC(=O)C2=CC=CC=C2I CH$IUPAC: InChI=1S/C13H10INO/c14-12-9-5-4-8-11(12)13(16)15-10-6-2-1-3-7-10/h1-9H,(H,15,16) CH$LINK: CAS 15310-01-7 CH$LINK: INCHIKEY LJOZMWRYMKECFF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014588.txt b/BAFG/MSBNK-BAFG-CSL23111014588.txt index f29bc1a953f..656fff251f5 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014588.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014588.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)NC(=O)C2=CC=CC=C2I CH$IUPAC: InChI=1S/C13H10INO/c14-12-9-5-4-8-11(12)13(16)15-10-6-2-1-3-7-10/h1-9H,(H,15,16) CH$LINK: CAS 15310-01-7 CH$LINK: INCHIKEY LJOZMWRYMKECFF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014589.txt b/BAFG/MSBNK-BAFG-CSL23111014589.txt index 371a2eea6f0..1996c640515 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014589.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014589.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)NC(=O)C2=CC=CC=C2I CH$IUPAC: InChI=1S/C13H10INO/c14-12-9-5-4-8-11(12)13(16)15-10-6-2-1-3-7-10/h1-9H,(H,15,16) CH$LINK: CAS 15310-01-7 CH$LINK: INCHIKEY LJOZMWRYMKECFF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014590.txt b/BAFG/MSBNK-BAFG-CSL23111014590.txt index e0bb8ec37c1..7efe258765a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014590.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014590.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)NC(=O)C2=CC=CC=C2I CH$IUPAC: InChI=1S/C13H10INO/c14-12-9-5-4-8-11(12)13(16)15-10-6-2-1-3-7-10/h1-9H,(H,15,16) CH$LINK: CAS 15310-01-7 CH$LINK: INCHIKEY LJOZMWRYMKECFF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014591.txt b/BAFG/MSBNK-BAFG-CSL23111014591.txt index b46a2811644..9cc341bb982 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014591.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014591.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)NC(=O)C2=CC=CC=C2I CH$IUPAC: InChI=1S/C13H10INO/c14-12-9-5-4-8-11(12)13(16)15-10-6-2-1-3-7-10/h1-9H,(H,15,16) CH$LINK: CAS 15310-01-7 CH$LINK: INCHIKEY LJOZMWRYMKECFF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014592.txt b/BAFG/MSBNK-BAFG-CSL23111014592.txt index 1fbac3ba67b..96511fea39f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014592.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014592.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)NC(=O)C2=CC=CC=C2I CH$IUPAC: InChI=1S/C13H10INO/c14-12-9-5-4-8-11(12)13(16)15-10-6-2-1-3-7-10/h1-9H,(H,15,16) CH$LINK: CAS 15310-01-7 CH$LINK: INCHIKEY LJOZMWRYMKECFF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014593.txt b/BAFG/MSBNK-BAFG-CSL23111014593.txt index 9032ea86b29..10217a2a153 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014593.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014593.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)NC(=O)C2=CC=CC=C2I CH$IUPAC: InChI=1S/C13H10INO/c14-12-9-5-4-8-11(12)13(16)15-10-6-2-1-3-7-10/h1-9H,(H,15,16) CH$LINK: CAS 15310-01-7 CH$LINK: INCHIKEY LJOZMWRYMKECFF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014594.txt b/BAFG/MSBNK-BAFG-CSL23111014594.txt index 84f8f0270dd..be91b377433 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014594.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014594.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)NC(=O)C2=CC=CC=C2I CH$IUPAC: InChI=1S/C13H10INO/c14-12-9-5-4-8-11(12)13(16)15-10-6-2-1-3-7-10/h1-9H,(H,15,16) CH$LINK: CAS 15310-01-7 CH$LINK: INCHIKEY LJOZMWRYMKECFF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014595.txt b/BAFG/MSBNK-BAFG-CSL23111014595.txt index fb415df2824..29d1218029b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014595.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014595.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)NC(=O)C2=CC=CC=C2I CH$IUPAC: InChI=1S/C13H10INO/c14-12-9-5-4-8-11(12)13(16)15-10-6-2-1-3-7-10/h1-9H,(H,15,16) CH$LINK: CAS 15310-01-7 CH$LINK: INCHIKEY LJOZMWRYMKECFF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014596.txt b/BAFG/MSBNK-BAFG-CSL23111014596.txt index ddfa3f65c56..c21e5ae392a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014596.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014596.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)NC(=O)C2=CC=CC=C2I CH$IUPAC: InChI=1S/C13H10INO/c14-12-9-5-4-8-11(12)13(16)15-10-6-2-1-3-7-10/h1-9H,(H,15,16) CH$LINK: CAS 15310-01-7 CH$LINK: INCHIKEY LJOZMWRYMKECFF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014597.txt b/BAFG/MSBNK-BAFG-CSL23111014597.txt index 8c9caa44f20..951e1a1ac8c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014597.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014597.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)NC(=O)C2=CC=CC=C2I CH$IUPAC: InChI=1S/C13H10INO/c14-12-9-5-4-8-11(12)13(16)15-10-6-2-1-3-7-10/h1-9H,(H,15,16) CH$LINK: CAS 15310-01-7 CH$LINK: INCHIKEY LJOZMWRYMKECFF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014598.txt b/BAFG/MSBNK-BAFG-CSL23111014598.txt index 102af0c3107..b7f26214d52 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014598.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014598.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)NC(=O)C2=CC=CC=C2I CH$IUPAC: InChI=1S/C13H10INO/c14-12-9-5-4-8-11(12)13(16)15-10-6-2-1-3-7-10/h1-9H,(H,15,16) CH$LINK: CAS 15310-01-7 CH$LINK: INCHIKEY LJOZMWRYMKECFF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014599.txt b/BAFG/MSBNK-BAFG-CSL23111014599.txt index 952f074aa6c..ca37571c8ea 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014599.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014599.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=NNC(=N1)N CH$IUPAC: InChI=1S/C2H4N4/c3-2-4-1-5-6-2/h1H,(H3,3,4,5,6) CH$LINK: CAS 61-82-5 CH$LINK: INCHIKEY KLSJWNVTNUYHDU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000099; Organic compounds; Organoheterocyclic compounds; Azoles; Triazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014600.txt b/BAFG/MSBNK-BAFG-CSL23111014600.txt index 436b33c5939..f5b33e18f8e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014600.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014600.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=NNC(=N1)N CH$IUPAC: InChI=1S/C2H4N4/c3-2-4-1-5-6-2/h1H,(H3,3,4,5,6) CH$LINK: CAS 61-82-5 CH$LINK: INCHIKEY KLSJWNVTNUYHDU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000099; Organic compounds; Organoheterocyclic compounds; Azoles; Triazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014601.txt b/BAFG/MSBNK-BAFG-CSL23111014601.txt index 3382df8671e..6d4ebb86a90 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014601.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014601.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=NNC(=N1)N CH$IUPAC: InChI=1S/C2H4N4/c3-2-4-1-5-6-2/h1H,(H3,3,4,5,6) CH$LINK: CAS 61-82-5 CH$LINK: INCHIKEY KLSJWNVTNUYHDU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000099; Organic compounds; Organoheterocyclic compounds; Azoles; Triazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014602.txt b/BAFG/MSBNK-BAFG-CSL23111014602.txt index dc15776014f..fc5cdebb907 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014602.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014602.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=NNC(=N1)N CH$IUPAC: InChI=1S/C2H4N4/c3-2-4-1-5-6-2/h1H,(H3,3,4,5,6) CH$LINK: CAS 61-82-5 CH$LINK: INCHIKEY KLSJWNVTNUYHDU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000099; Organic compounds; Organoheterocyclic compounds; Azoles; Triazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014603.txt b/BAFG/MSBNK-BAFG-CSL23111014603.txt index 44a5a228701..f51b528a1be 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014603.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014603.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=NNC(=N1)N CH$IUPAC: InChI=1S/C2H4N4/c3-2-4-1-5-6-2/h1H,(H3,3,4,5,6) CH$LINK: CAS 61-82-5 CH$LINK: INCHIKEY KLSJWNVTNUYHDU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000099; Organic compounds; Organoheterocyclic compounds; Azoles; Triazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014604.txt b/BAFG/MSBNK-BAFG-CSL23111014604.txt index 5fbc71e2174..d8ec0c464c6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014604.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014604.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=NNC(=N1)N CH$IUPAC: InChI=1S/C2H4N4/c3-2-4-1-5-6-2/h1H,(H3,3,4,5,6) CH$LINK: CAS 61-82-5 CH$LINK: INCHIKEY KLSJWNVTNUYHDU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000099; Organic compounds; Organoheterocyclic compounds; Azoles; Triazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014605.txt b/BAFG/MSBNK-BAFG-CSL23111014605.txt index fcf45a7d7ad..8d943f04442 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014605.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014605.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=NNC(=N1)N CH$IUPAC: InChI=1S/C2H4N4/c3-2-4-1-5-6-2/h1H,(H3,3,4,5,6) CH$LINK: CAS 61-82-5 CH$LINK: INCHIKEY KLSJWNVTNUYHDU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000099; Organic compounds; Organoheterocyclic compounds; Azoles; Triazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014606.txt b/BAFG/MSBNK-BAFG-CSL23111014606.txt index df068e2866a..88accee63c2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014606.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014606.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=NNC(=N1)N CH$IUPAC: InChI=1S/C2H4N4/c3-2-4-1-5-6-2/h1H,(H3,3,4,5,6) CH$LINK: CAS 61-82-5 CH$LINK: INCHIKEY KLSJWNVTNUYHDU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000099; Organic compounds; Organoheterocyclic compounds; Azoles; Triazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014607.txt b/BAFG/MSBNK-BAFG-CSL23111014607.txt index 9c74e137e62..d78c5736a5c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014607.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014607.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=NNC(=N1)N CH$IUPAC: InChI=1S/C2H4N4/c3-2-4-1-5-6-2/h1H,(H3,3,4,5,6) CH$LINK: CAS 61-82-5 CH$LINK: INCHIKEY KLSJWNVTNUYHDU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000099; Organic compounds; Organoheterocyclic compounds; Azoles; Triazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014608.txt b/BAFG/MSBNK-BAFG-CSL23111014608.txt index 862a197eb3c..e63f266e116 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014608.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014608.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=NNC(=N1)N CH$IUPAC: InChI=1S/C2H4N4/c3-2-4-1-5-6-2/h1H,(H3,3,4,5,6) CH$LINK: CAS 61-82-5 CH$LINK: INCHIKEY KLSJWNVTNUYHDU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000099; Organic compounds; Organoheterocyclic compounds; Azoles; Triazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014609.txt b/BAFG/MSBNK-BAFG-CSL23111014609.txt index 2f22cf5038c..5c1ac1c0e24 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014609.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014609.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=NNC(=N1)N CH$IUPAC: InChI=1S/C2H4N4/c3-2-4-1-5-6-2/h1H,(H3,3,4,5,6) CH$LINK: CAS 61-82-5 CH$LINK: INCHIKEY KLSJWNVTNUYHDU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000099; Organic compounds; Organoheterocyclic compounds; Azoles; Triazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014610.txt b/BAFG/MSBNK-BAFG-CSL23111014610.txt index 38dfa233169..0419db4b642 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014610.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014610.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=NNC(=N1)N CH$IUPAC: InChI=1S/C2H4N4/c3-2-4-1-5-6-2/h1H,(H3,3,4,5,6) CH$LINK: CAS 61-82-5 CH$LINK: INCHIKEY KLSJWNVTNUYHDU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000099; Organic compounds; Organoheterocyclic compounds; Azoles; Triazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014611.txt b/BAFG/MSBNK-BAFG-CSL23111014611.txt index fb1be6ce99b..bb56856db6d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014611.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014611.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1CCC(OC1C(C)C(=O)O)CC2CC(C(C3(O2)C(CC(O3)(C)C4CCC(O4)(C)C5C(CC(O5)C CH$IUPAC: InChI=1S/C40H68O11/c1-21-11-12-28(46-33(21)26(6)36(42)43)17-29-18-30(45-10)27(7)40(48-29)25(5)19-38(9,51-40)32-13-14-37(8,49-32)35-23(3)16-31(47-35)34-22(2)15-24(4)39(44,20-41)50-34/h21-35,41,44H,11-20H2,1-10H3,(H,42,43) CH$LINK: CAS 28380-24-7 CH$LINK: INCHIKEY DANUORFCFTYTSZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000254; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Ethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014612.txt b/BAFG/MSBNK-BAFG-CSL23111014612.txt index d00920d70ab..f763adae01f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014612.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014612.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CC[N+]2(C1)C3CCC2CC(C3)OC(=O)C(C4=CC=CC=C4)(C5=CC=CC=C5)O CH$IUPAC: InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1 CH$LINK: CAS 47608-32-2 CH$LINK: INCHIKEY OYYDSUSKLWTMMQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014613.txt b/BAFG/MSBNK-BAFG-CSL23111014613.txt index 889d701f9a8..9fc773b7bd9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014613.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014613.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CC[N+]2(C1)C3CCC2CC(C3)OC(=O)C(C4=CC=CC=C4)(C5=CC=CC=C5)O CH$IUPAC: InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1 CH$LINK: CAS 47608-32-2 CH$LINK: INCHIKEY OYYDSUSKLWTMMQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014614.txt b/BAFG/MSBNK-BAFG-CSL23111014614.txt index 64d079d4726..47432e0f24f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014614.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014614.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CC[N+]2(C1)C3CCC2CC(C3)OC(=O)C(C4=CC=CC=C4)(C5=CC=CC=C5)O CH$IUPAC: InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1 CH$LINK: CAS 47608-32-2 CH$LINK: INCHIKEY OYYDSUSKLWTMMQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014615.txt b/BAFG/MSBNK-BAFG-CSL23111014615.txt index ead3cf11194..55ee99ae56b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014615.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014615.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CC[N+]2(C1)C3CCC2CC(C3)OC(=O)C(C4=CC=CC=C4)(C5=CC=CC=C5)O CH$IUPAC: InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1 CH$LINK: CAS 47608-32-2 CH$LINK: INCHIKEY OYYDSUSKLWTMMQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014616.txt b/BAFG/MSBNK-BAFG-CSL23111014616.txt index f01ef846ae0..4e83657e57b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014616.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014616.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CC[N+]2(C1)C3CCC2CC(C3)OC(=O)C(C4=CC=CC=C4)(C5=CC=CC=C5)O CH$IUPAC: InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1 CH$LINK: CAS 47608-32-2 CH$LINK: INCHIKEY OYYDSUSKLWTMMQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014617.txt b/BAFG/MSBNK-BAFG-CSL23111014617.txt index 497d7f49c73..63dfa7cc0b6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014617.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014617.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CC[N+]2(C1)C3CCC2CC(C3)OC(=O)C(C4=CC=CC=C4)(C5=CC=CC=C5)O CH$IUPAC: InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1 CH$LINK: CAS 47608-32-2 CH$LINK: INCHIKEY OYYDSUSKLWTMMQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014618.txt b/BAFG/MSBNK-BAFG-CSL23111014618.txt index 3a889805f3e..b85ad670f6c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014618.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014618.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CC[N+]2(C1)C3CCC2CC(C3)OC(=O)C(C4=CC=CC=C4)(C5=CC=CC=C5)O CH$IUPAC: InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1 CH$LINK: CAS 47608-32-2 CH$LINK: INCHIKEY OYYDSUSKLWTMMQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014619.txt b/BAFG/MSBNK-BAFG-CSL23111014619.txt index f0c4f24f5d3..b63a3abde5f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014619.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014619.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CC[N+]2(C1)C3CCC2CC(C3)OC(=O)C(C4=CC=CC=C4)(C5=CC=CC=C5)O CH$IUPAC: InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1 CH$LINK: CAS 47608-32-2 CH$LINK: INCHIKEY OYYDSUSKLWTMMQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014620.txt b/BAFG/MSBNK-BAFG-CSL23111014620.txt index 3f70813d543..61afb7144ff 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014620.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014620.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CC[N+]2(C1)C3CCC2CC(C3)OC(=O)C(C4=CC=CC=C4)(C5=CC=CC=C5)O CH$IUPAC: InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1 CH$LINK: CAS 47608-32-2 CH$LINK: INCHIKEY OYYDSUSKLWTMMQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014621.txt b/BAFG/MSBNK-BAFG-CSL23111014621.txt index d772e1344b3..7bf5323b42f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014621.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014621.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CC[N+]2(C1)C3CCC2CC(C3)OC(=O)C(C4=CC=CC=C4)(C5=CC=CC=C5)O CH$IUPAC: InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1 CH$LINK: CAS 47608-32-2 CH$LINK: INCHIKEY OYYDSUSKLWTMMQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014622.txt b/BAFG/MSBNK-BAFG-CSL23111014622.txt index b165a62cd26..e6f125fa2df 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014622.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014622.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CC[N+]2(C1)C3CCC2CC(C3)OC(=O)C(C4=CC=CC=C4)(C5=CC=CC=C5)O CH$IUPAC: InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1 CH$LINK: CAS 47608-32-2 CH$LINK: INCHIKEY OYYDSUSKLWTMMQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014623.txt b/BAFG/MSBNK-BAFG-CSL23111014623.txt index faa90c0a63c..9703db88a7a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014623.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014623.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CC[N+]2(C1)C3CCC2CC(C3)OC(=O)C(C4=CC=CC=C4)(C5=CC=CC=C5)O CH$IUPAC: InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1 CH$LINK: CAS 47608-32-2 CH$LINK: INCHIKEY OYYDSUSKLWTMMQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014624.txt b/BAFG/MSBNK-BAFG-CSL23111014624.txt index 185496500a7..acc47cfd83b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014624.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014624.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CC[N+]2(C1)C3CCC2CC(C3)OC(=O)C(C4=CC=CC=C4)(C5=CC=CC=C5)O CH$IUPAC: InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1 CH$LINK: CAS 47608-32-2 CH$LINK: INCHIKEY OYYDSUSKLWTMMQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014625.txt b/BAFG/MSBNK-BAFG-CSL23111014625.txt index e43d2be7770..37e68948295 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014625.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014625.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CC[N+]2(C1)C3CCC2CC(C3)OC(=O)C(C4=CC=CC=C4)(C5=CC=CC=C5)O CH$IUPAC: InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1 CH$LINK: CAS 47608-32-2 CH$LINK: INCHIKEY OYYDSUSKLWTMMQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014626.txt b/BAFG/MSBNK-BAFG-CSL23111014626.txt index a6826f0a7a2..d4122566e7d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014626.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014626.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CC[N+]2(C1)C3CCC2CC(C3)OC(=O)C(C4=CC=CC=C4)(C5=CC=CC=C5)O CH$IUPAC: InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1 CH$LINK: CAS 47608-32-2 CH$LINK: INCHIKEY OYYDSUSKLWTMMQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014627.txt b/BAFG/MSBNK-BAFG-CSL23111014627.txt index bdf09d6d9ff..f79419056f1 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014627.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014627.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CC[N+]2(C1)C3CCC2CC(C3)OC(=O)C(C4=CC=CC=C4)(C5=CC=CC=C5)O CH$IUPAC: InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1 CH$LINK: CAS 47608-32-2 CH$LINK: INCHIKEY OYYDSUSKLWTMMQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014628.txt b/BAFG/MSBNK-BAFG-CSL23111014628.txt index 056a4c0400c..2963b8cb643 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014628.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014628.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(=O)N(N1C)C2=CC=CC=C2)Br CH$IUPAC: InChI=1S/C11H11BrN2O/c1-8-10(12)11(15)14(13(8)2)9-6-4-3-5-7-9/h3-7H,1-2H3 CH$LINK: CAS 5426-65-3 CH$LINK: INCHIKEY QYWWSDVPNCBSIA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000087; Organic compounds; Organoheterocyclic compounds; Azoles; Pyrazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014629.txt b/BAFG/MSBNK-BAFG-CSL23111014629.txt index a0ef2691c03..36a411db8e9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014629.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014629.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(=O)N(N1C)C2=CC=CC=C2)Br CH$IUPAC: InChI=1S/C11H11BrN2O/c1-8-10(12)11(15)14(13(8)2)9-6-4-3-5-7-9/h3-7H,1-2H3 CH$LINK: CAS 5426-65-3 CH$LINK: INCHIKEY QYWWSDVPNCBSIA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000087; Organic compounds; Organoheterocyclic compounds; Azoles; Pyrazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014630.txt b/BAFG/MSBNK-BAFG-CSL23111014630.txt index 6df0323f7a9..33dfda07af0 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014630.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014630.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(=O)N(N1C)C2=CC=CC=C2)Br CH$IUPAC: InChI=1S/C11H11BrN2O/c1-8-10(12)11(15)14(13(8)2)9-6-4-3-5-7-9/h3-7H,1-2H3 CH$LINK: CAS 5426-65-3 CH$LINK: INCHIKEY QYWWSDVPNCBSIA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000087; Organic compounds; Organoheterocyclic compounds; Azoles; Pyrazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014631.txt b/BAFG/MSBNK-BAFG-CSL23111014631.txt index b631d08c3c1..a53ca3cc738 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014631.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014631.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(=O)N(N1C)C2=CC=CC=C2)Br CH$IUPAC: InChI=1S/C11H11BrN2O/c1-8-10(12)11(15)14(13(8)2)9-6-4-3-5-7-9/h3-7H,1-2H3 CH$LINK: CAS 5426-65-3 CH$LINK: INCHIKEY QYWWSDVPNCBSIA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000087; Organic compounds; Organoheterocyclic compounds; Azoles; Pyrazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014632.txt b/BAFG/MSBNK-BAFG-CSL23111014632.txt index 611d0a130f2..410a6ddd6c6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014632.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014632.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(=O)N(N1C)C2=CC=CC=C2)Br CH$IUPAC: InChI=1S/C11H11BrN2O/c1-8-10(12)11(15)14(13(8)2)9-6-4-3-5-7-9/h3-7H,1-2H3 CH$LINK: CAS 5426-65-3 CH$LINK: INCHIKEY QYWWSDVPNCBSIA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000087; Organic compounds; Organoheterocyclic compounds; Azoles; Pyrazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014633.txt b/BAFG/MSBNK-BAFG-CSL23111014633.txt index ea576fc04dc..d2f34e7f9c6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014633.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014633.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(=O)N(N1C)C2=CC=CC=C2)Br CH$IUPAC: InChI=1S/C11H11BrN2O/c1-8-10(12)11(15)14(13(8)2)9-6-4-3-5-7-9/h3-7H,1-2H3 CH$LINK: CAS 5426-65-3 CH$LINK: INCHIKEY QYWWSDVPNCBSIA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000087; Organic compounds; Organoheterocyclic compounds; Azoles; Pyrazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014634.txt b/BAFG/MSBNK-BAFG-CSL23111014634.txt index f9e4ce1c0c4..0cc8877c68f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014634.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014634.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(=O)N(N1C)C2=CC=CC=C2)Br CH$IUPAC: InChI=1S/C11H11BrN2O/c1-8-10(12)11(15)14(13(8)2)9-6-4-3-5-7-9/h3-7H,1-2H3 CH$LINK: CAS 5426-65-3 CH$LINK: INCHIKEY QYWWSDVPNCBSIA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000087; Organic compounds; Organoheterocyclic compounds; Azoles; Pyrazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014635.txt b/BAFG/MSBNK-BAFG-CSL23111014635.txt index ea549cd8117..ebe924db28e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014635.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014635.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(=O)N(N1C)C2=CC=CC=C2)Br CH$IUPAC: InChI=1S/C11H11BrN2O/c1-8-10(12)11(15)14(13(8)2)9-6-4-3-5-7-9/h3-7H,1-2H3 CH$LINK: CAS 5426-65-3 CH$LINK: INCHIKEY QYWWSDVPNCBSIA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000087; Organic compounds; Organoheterocyclic compounds; Azoles; Pyrazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014636.txt b/BAFG/MSBNK-BAFG-CSL23111014636.txt index 39d6472d4ee..a47c68a3d8e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014636.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014636.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(=O)N(N1C)C2=CC=CC=C2)Br CH$IUPAC: InChI=1S/C11H11BrN2O/c1-8-10(12)11(15)14(13(8)2)9-6-4-3-5-7-9/h3-7H,1-2H3 CH$LINK: CAS 5426-65-3 CH$LINK: INCHIKEY QYWWSDVPNCBSIA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000087; Organic compounds; Organoheterocyclic compounds; Azoles; Pyrazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014637.txt b/BAFG/MSBNK-BAFG-CSL23111014637.txt index 89e5e2709f9..892013b9033 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014637.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014637.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(=O)N(N1C)C2=CC=CC=C2)Br CH$IUPAC: InChI=1S/C11H11BrN2O/c1-8-10(12)11(15)14(13(8)2)9-6-4-3-5-7-9/h3-7H,1-2H3 CH$LINK: CAS 5426-65-3 CH$LINK: INCHIKEY QYWWSDVPNCBSIA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000087; Organic compounds; Organoheterocyclic compounds; Azoles; Pyrazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014638.txt b/BAFG/MSBNK-BAFG-CSL23111014638.txt index 4731a50ee6a..a3182aa1648 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014638.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014638.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(=O)N(N1C)C2=CC=CC=C2)Br CH$IUPAC: InChI=1S/C11H11BrN2O/c1-8-10(12)11(15)14(13(8)2)9-6-4-3-5-7-9/h3-7H,1-2H3 CH$LINK: CAS 5426-65-3 CH$LINK: INCHIKEY QYWWSDVPNCBSIA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000087; Organic compounds; Organoheterocyclic compounds; Azoles; Pyrazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014639.txt b/BAFG/MSBNK-BAFG-CSL23111014639.txt index 6632304f6a9..8dbba975747 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014639.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014639.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(=O)N(N1C)C2=CC=CC=C2)Br CH$IUPAC: InChI=1S/C11H11BrN2O/c1-8-10(12)11(15)14(13(8)2)9-6-4-3-5-7-9/h3-7H,1-2H3 CH$LINK: CAS 5426-65-3 CH$LINK: INCHIKEY QYWWSDVPNCBSIA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000087; Organic compounds; Organoheterocyclic compounds; Azoles; Pyrazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014640.txt b/BAFG/MSBNK-BAFG-CSL23111014640.txt index eca2d827a6e..fe3ae14d4ac 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014640.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014640.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(=O)N(N1C)C2=CC=CC=C2)Br CH$IUPAC: InChI=1S/C11H11BrN2O/c1-8-10(12)11(15)14(13(8)2)9-6-4-3-5-7-9/h3-7H,1-2H3 CH$LINK: CAS 5426-65-3 CH$LINK: INCHIKEY QYWWSDVPNCBSIA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000087; Organic compounds; Organoheterocyclic compounds; Azoles; Pyrazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014641.txt b/BAFG/MSBNK-BAFG-CSL23111014641.txt index 43927fcb8eb..39262c9d6a4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014641.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014641.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(=O)N(N1C)C2=CC=CC=C2)Br CH$IUPAC: InChI=1S/C11H11BrN2O/c1-8-10(12)11(15)14(13(8)2)9-6-4-3-5-7-9/h3-7H,1-2H3 CH$LINK: CAS 5426-65-3 CH$LINK: INCHIKEY QYWWSDVPNCBSIA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000087; Organic compounds; Organoheterocyclic compounds; Azoles; Pyrazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014642.txt b/BAFG/MSBNK-BAFG-CSL23111014642.txt index 49a5eb8a28e..67148044b32 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014642.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014642.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(=O)N(N1C)C2=CC=CC=C2)Br CH$IUPAC: InChI=1S/C11H11BrN2O/c1-8-10(12)11(15)14(13(8)2)9-6-4-3-5-7-9/h3-7H,1-2H3 CH$LINK: CAS 5426-65-3 CH$LINK: INCHIKEY QYWWSDVPNCBSIA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000087; Organic compounds; Organoheterocyclic compounds; Azoles; Pyrazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014643.txt b/BAFG/MSBNK-BAFG-CSL23111014643.txt index f4bf6c33480..65dc19a3716 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014643.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014643.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(=O)N(N1C)C2=CC=CC=C2)Br CH$IUPAC: InChI=1S/C11H11BrN2O/c1-8-10(12)11(15)14(13(8)2)9-6-4-3-5-7-9/h3-7H,1-2H3 CH$LINK: CAS 5426-65-3 CH$LINK: INCHIKEY QYWWSDVPNCBSIA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000087; Organic compounds; Organoheterocyclic compounds; Azoles; Pyrazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014644.txt b/BAFG/MSBNK-BAFG-CSL23111014644.txt index 275648a384b..4c981b45ca7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014644.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014644.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(CC)COC(=O)C(C)NP(=O)(OCC1C(C(C(O1)(C#N)C2=CC=C3N2N=CN=C3N)O)O)OC4 CH$IUPAC: InChI=1S/C27H35N6O8P/c1-4-18(5-2)13-38-26(36)17(3)32-42(37,41-19-9-7-6-8-10-19)39-14-21-23(34)24(35)27(15-28,40-21)22-12-11-20-25(29)30-16-31-33(20)22/h6-12,16-18,21,23-24,34-35H,4-5,13-14H2,1-3H3,(H,32,37)(H2,29,30,31) CH$LINK: CAS 1809249-37-3 CH$LINK: INCHIKEY RWWYLEGWBNMMLJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014645.txt b/BAFG/MSBNK-BAFG-CSL23111014645.txt index 21856c62ba4..018a599dca4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014645.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014645.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(CC)COC(=O)C(C)NP(=O)(OCC1C(C(C(O1)(C#N)C2=CC=C3N2N=CN=C3N)O)O)OC4 CH$IUPAC: InChI=1S/C27H35N6O8P/c1-4-18(5-2)13-38-26(36)17(3)32-42(37,41-19-9-7-6-8-10-19)39-14-21-23(34)24(35)27(15-28,40-21)22-12-11-20-25(29)30-16-31-33(20)22/h6-12,16-18,21,23-24,34-35H,4-5,13-14H2,1-3H3,(H,32,37)(H2,29,30,31) CH$LINK: CAS 1809249-37-3 CH$LINK: INCHIKEY RWWYLEGWBNMMLJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014646.txt b/BAFG/MSBNK-BAFG-CSL23111014646.txt index 68d368ae0bd..477dac958f2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014646.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014646.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(CC)COC(=O)C(C)NP(=O)(OCC1C(C(C(O1)(C#N)C2=CC=C3N2N=CN=C3N)O)O)OC4 CH$IUPAC: InChI=1S/C27H35N6O8P/c1-4-18(5-2)13-38-26(36)17(3)32-42(37,41-19-9-7-6-8-10-19)39-14-21-23(34)24(35)27(15-28,40-21)22-12-11-20-25(29)30-16-31-33(20)22/h6-12,16-18,21,23-24,34-35H,4-5,13-14H2,1-3H3,(H,32,37)(H2,29,30,31) CH$LINK: CAS 1809249-37-3 CH$LINK: INCHIKEY RWWYLEGWBNMMLJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014647.txt b/BAFG/MSBNK-BAFG-CSL23111014647.txt index ca0257460e1..ec96fa0390d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014647.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014647.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(CC)COC(=O)C(C)NP(=O)(OCC1C(C(C(O1)(C#N)C2=CC=C3N2N=CN=C3N)O)O)OC4 CH$IUPAC: InChI=1S/C27H35N6O8P/c1-4-18(5-2)13-38-26(36)17(3)32-42(37,41-19-9-7-6-8-10-19)39-14-21-23(34)24(35)27(15-28,40-21)22-12-11-20-25(29)30-16-31-33(20)22/h6-12,16-18,21,23-24,34-35H,4-5,13-14H2,1-3H3,(H,32,37)(H2,29,30,31) CH$LINK: CAS 1809249-37-3 CH$LINK: INCHIKEY RWWYLEGWBNMMLJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014648.txt b/BAFG/MSBNK-BAFG-CSL23111014648.txt index ae28f916676..be9e74a58f8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014648.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014648.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(CC)COC(=O)C(C)NP(=O)(OCC1C(C(C(O1)(C#N)C2=CC=C3N2N=CN=C3N)O)O)OC4 CH$IUPAC: InChI=1S/C27H35N6O8P/c1-4-18(5-2)13-38-26(36)17(3)32-42(37,41-19-9-7-6-8-10-19)39-14-21-23(34)24(35)27(15-28,40-21)22-12-11-20-25(29)30-16-31-33(20)22/h6-12,16-18,21,23-24,34-35H,4-5,13-14H2,1-3H3,(H,32,37)(H2,29,30,31) CH$LINK: CAS 1809249-37-3 CH$LINK: INCHIKEY RWWYLEGWBNMMLJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014649.txt b/BAFG/MSBNK-BAFG-CSL23111014649.txt index 1998e3a28ae..afa70167fc3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014649.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014649.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(CC)COC(=O)C(C)NP(=O)(OCC1C(C(C(O1)(C#N)C2=CC=C3N2N=CN=C3N)O)O)OC4 CH$IUPAC: InChI=1S/C27H35N6O8P/c1-4-18(5-2)13-38-26(36)17(3)32-42(37,41-19-9-7-6-8-10-19)39-14-21-23(34)24(35)27(15-28,40-21)22-12-11-20-25(29)30-16-31-33(20)22/h6-12,16-18,21,23-24,34-35H,4-5,13-14H2,1-3H3,(H,32,37)(H2,29,30,31) CH$LINK: CAS 1809249-37-3 CH$LINK: INCHIKEY RWWYLEGWBNMMLJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014650.txt b/BAFG/MSBNK-BAFG-CSL23111014650.txt index 6242dd9a8df..0e22aae7f55 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014650.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014650.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(CC)COC(=O)C(C)NP(=O)(OCC1C(C(C(O1)(C#N)C2=CC=C3N2N=CN=C3N)O)O)OC4 CH$IUPAC: InChI=1S/C27H35N6O8P/c1-4-18(5-2)13-38-26(36)17(3)32-42(37,41-19-9-7-6-8-10-19)39-14-21-23(34)24(35)27(15-28,40-21)22-12-11-20-25(29)30-16-31-33(20)22/h6-12,16-18,21,23-24,34-35H,4-5,13-14H2,1-3H3,(H,32,37)(H2,29,30,31) CH$LINK: CAS 1809249-37-3 CH$LINK: INCHIKEY RWWYLEGWBNMMLJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014651.txt b/BAFG/MSBNK-BAFG-CSL23111014651.txt index b8d34d348b2..8a8b1d94bb1 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014651.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014651.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(CC)COC(=O)C(C)NP(=O)(OCC1C(C(C(O1)(C#N)C2=CC=C3N2N=CN=C3N)O)O)OC4 CH$IUPAC: InChI=1S/C27H35N6O8P/c1-4-18(5-2)13-38-26(36)17(3)32-42(37,41-19-9-7-6-8-10-19)39-14-21-23(34)24(35)27(15-28,40-21)22-12-11-20-25(29)30-16-31-33(20)22/h6-12,16-18,21,23-24,34-35H,4-5,13-14H2,1-3H3,(H,32,37)(H2,29,30,31) CH$LINK: CAS 1809249-37-3 CH$LINK: INCHIKEY RWWYLEGWBNMMLJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014652.txt b/BAFG/MSBNK-BAFG-CSL23111014652.txt index 4e9b28f9092..da13e5b5225 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014652.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014652.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(CC)COC(=O)C(C)NP(=O)(OCC1C(C(C(O1)(C#N)C2=CC=C3N2N=CN=C3N)O)O)OC4 CH$IUPAC: InChI=1S/C27H35N6O8P/c1-4-18(5-2)13-38-26(36)17(3)32-42(37,41-19-9-7-6-8-10-19)39-14-21-23(34)24(35)27(15-28,40-21)22-12-11-20-25(29)30-16-31-33(20)22/h6-12,16-18,21,23-24,34-35H,4-5,13-14H2,1-3H3,(H,32,37)(H2,29,30,31) CH$LINK: CAS 1809249-37-3 CH$LINK: INCHIKEY RWWYLEGWBNMMLJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014653.txt b/BAFG/MSBNK-BAFG-CSL23111014653.txt index 0c4536e4c83..de7753d4199 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014653.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014653.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(CC)COC(=O)C(C)NP(=O)(OCC1C(C(C(O1)(C#N)C2=CC=C3N2N=CN=C3N)O)O)OC4 CH$IUPAC: InChI=1S/C27H35N6O8P/c1-4-18(5-2)13-38-26(36)17(3)32-42(37,41-19-9-7-6-8-10-19)39-14-21-23(34)24(35)27(15-28,40-21)22-12-11-20-25(29)30-16-31-33(20)22/h6-12,16-18,21,23-24,34-35H,4-5,13-14H2,1-3H3,(H,32,37)(H2,29,30,31) CH$LINK: CAS 1809249-37-3 CH$LINK: INCHIKEY RWWYLEGWBNMMLJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014654.txt b/BAFG/MSBNK-BAFG-CSL23111014654.txt index 5fbb28cf02f..8ab15c84563 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014654.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014654.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(CC)COC(=O)C(C)NP(=O)(OCC1C(C(C(O1)(C#N)C2=CC=C3N2N=CN=C3N)O)O)OC4 CH$IUPAC: InChI=1S/C27H35N6O8P/c1-4-18(5-2)13-38-26(36)17(3)32-42(37,41-19-9-7-6-8-10-19)39-14-21-23(34)24(35)27(15-28,40-21)22-12-11-20-25(29)30-16-31-33(20)22/h6-12,16-18,21,23-24,34-35H,4-5,13-14H2,1-3H3,(H,32,37)(H2,29,30,31) CH$LINK: CAS 1809249-37-3 CH$LINK: INCHIKEY RWWYLEGWBNMMLJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014655.txt b/BAFG/MSBNK-BAFG-CSL23111014655.txt index 13e47882501..a0fe2f06439 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014655.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014655.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(CC)COC(=O)C(C)NP(=O)(OCC1C(C(C(O1)(C#N)C2=CC=C3N2N=CN=C3N)O)O)OC4 CH$IUPAC: InChI=1S/C27H35N6O8P/c1-4-18(5-2)13-38-26(36)17(3)32-42(37,41-19-9-7-6-8-10-19)39-14-21-23(34)24(35)27(15-28,40-21)22-12-11-20-25(29)30-16-31-33(20)22/h6-12,16-18,21,23-24,34-35H,4-5,13-14H2,1-3H3,(H,32,37)(H2,29,30,31) CH$LINK: CAS 1809249-37-3 CH$LINK: INCHIKEY RWWYLEGWBNMMLJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014656.txt b/BAFG/MSBNK-BAFG-CSL23111014656.txt index a2807f68821..e1912ac83f7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014656.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014656.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(CC)COC(=O)C(C)NP(=O)(OCC1C(C(C(O1)(C#N)C2=CC=C3N2N=CN=C3N)O)O)OC4 CH$IUPAC: InChI=1S/C27H35N6O8P/c1-4-18(5-2)13-38-26(36)17(3)32-42(37,41-19-9-7-6-8-10-19)39-14-21-23(34)24(35)27(15-28,40-21)22-12-11-20-25(29)30-16-31-33(20)22/h6-12,16-18,21,23-24,34-35H,4-5,13-14H2,1-3H3,(H,32,37)(H2,29,30,31) CH$LINK: CAS 1809249-37-3 CH$LINK: INCHIKEY RWWYLEGWBNMMLJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014657.txt b/BAFG/MSBNK-BAFG-CSL23111014657.txt index e21c814bfcf..6367b3725b5 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014657.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014657.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(CC)COC(=O)C(C)NP(=O)(OCC1C(C(C(O1)(C#N)C2=CC=C3N2N=CN=C3N)O)O)OC4 CH$IUPAC: InChI=1S/C27H35N6O8P/c1-4-18(5-2)13-38-26(36)17(3)32-42(37,41-19-9-7-6-8-10-19)39-14-21-23(34)24(35)27(15-28,40-21)22-12-11-20-25(29)30-16-31-33(20)22/h6-12,16-18,21,23-24,34-35H,4-5,13-14H2,1-3H3,(H,32,37)(H2,29,30,31) CH$LINK: CAS 1809249-37-3 CH$LINK: INCHIKEY RWWYLEGWBNMMLJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014658.txt b/BAFG/MSBNK-BAFG-CSL23111014658.txt index fb01ca7f200..02b5c9a3b7f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014658.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014658.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(CC)COC(=O)C(C)NP(=O)(OCC1C(C(C(O1)(C#N)C2=CC=C3N2N=CN=C3N)O)O)OC4 CH$IUPAC: InChI=1S/C27H35N6O8P/c1-4-18(5-2)13-38-26(36)17(3)32-42(37,41-19-9-7-6-8-10-19)39-14-21-23(34)24(35)27(15-28,40-21)22-12-11-20-25(29)30-16-31-33(20)22/h6-12,16-18,21,23-24,34-35H,4-5,13-14H2,1-3H3,(H,32,37)(H2,29,30,31) CH$LINK: CAS 1809249-37-3 CH$LINK: INCHIKEY RWWYLEGWBNMMLJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014659.txt b/BAFG/MSBNK-BAFG-CSL23111014659.txt index c00ef001e47..29457871637 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014659.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014659.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(CC)COC(=O)C(C)NP(=O)(OCC1C(C(C(O1)(C#N)C2=CC=C3N2N=CN=C3N)O)O)OC4 CH$IUPAC: InChI=1S/C27H35N6O8P/c1-4-18(5-2)13-38-26(36)17(3)32-42(37,41-19-9-7-6-8-10-19)39-14-21-23(34)24(35)27(15-28,40-21)22-12-11-20-25(29)30-16-31-33(20)22/h6-12,16-18,21,23-24,34-35H,4-5,13-14H2,1-3H3,(H,32,37)(H2,29,30,31) CH$LINK: CAS 1809249-37-3 CH$LINK: INCHIKEY RWWYLEGWBNMMLJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014660.txt b/BAFG/MSBNK-BAFG-CSL23111014660.txt index 5d57a26b9ae..86a5cd17689 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014660.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014660.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)CCCC(C)NC1=C2C=CC(=CC2=NC=C1)Cl CH$IUPAC: InChI=1S/C18H26ClN3/c1-4-22(5-2)12-6-7-14(3)21-17-10-11-20-18-13-15(19)8-9-16(17)18/h8-11,13-14H,4-7,12H2,1-3H3,(H,20,21) CH$LINK: CAS 54-05-7 CH$LINK: INCHIKEY WHTVZRBIWZFKQO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000053; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Aminoquinolines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014661.txt b/BAFG/MSBNK-BAFG-CSL23111014661.txt index b411d10aa34..aad773ed465 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014661.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014661.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)CCCC(C)NC1=C2C=CC(=CC2=NC=C1)Cl CH$IUPAC: InChI=1S/C18H26ClN3/c1-4-22(5-2)12-6-7-14(3)21-17-10-11-20-18-13-15(19)8-9-16(17)18/h8-11,13-14H,4-7,12H2,1-3H3,(H,20,21) CH$LINK: CAS 54-05-7 CH$LINK: INCHIKEY WHTVZRBIWZFKQO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000053; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Aminoquinolines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014662.txt b/BAFG/MSBNK-BAFG-CSL23111014662.txt index 73b57b0eccd..98eeb48450d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014662.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014662.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)CCCC(C)NC1=C2C=CC(=CC2=NC=C1)Cl CH$IUPAC: InChI=1S/C18H26ClN3/c1-4-22(5-2)12-6-7-14(3)21-17-10-11-20-18-13-15(19)8-9-16(17)18/h8-11,13-14H,4-7,12H2,1-3H3,(H,20,21) CH$LINK: CAS 54-05-7 CH$LINK: INCHIKEY WHTVZRBIWZFKQO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000053; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Aminoquinolines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014663.txt b/BAFG/MSBNK-BAFG-CSL23111014663.txt index d561ae03d34..5968be872cc 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014663.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014663.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)CCCC(C)NC1=C2C=CC(=CC2=NC=C1)Cl CH$IUPAC: InChI=1S/C18H26ClN3/c1-4-22(5-2)12-6-7-14(3)21-17-10-11-20-18-13-15(19)8-9-16(17)18/h8-11,13-14H,4-7,12H2,1-3H3,(H,20,21) CH$LINK: CAS 54-05-7 CH$LINK: INCHIKEY WHTVZRBIWZFKQO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000053; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Aminoquinolines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014664.txt b/BAFG/MSBNK-BAFG-CSL23111014664.txt index 4d2247917dc..d7cea429089 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014664.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014664.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)CCCC(C)NC1=C2C=CC(=CC2=NC=C1)Cl CH$IUPAC: InChI=1S/C18H26ClN3/c1-4-22(5-2)12-6-7-14(3)21-17-10-11-20-18-13-15(19)8-9-16(17)18/h8-11,13-14H,4-7,12H2,1-3H3,(H,20,21) CH$LINK: CAS 54-05-7 CH$LINK: INCHIKEY WHTVZRBIWZFKQO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000053; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Aminoquinolines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014665.txt b/BAFG/MSBNK-BAFG-CSL23111014665.txt index 72f0a023e86..d017633a5ad 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014665.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014665.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)CCCC(C)NC1=C2C=CC(=CC2=NC=C1)Cl CH$IUPAC: InChI=1S/C18H26ClN3/c1-4-22(5-2)12-6-7-14(3)21-17-10-11-20-18-13-15(19)8-9-16(17)18/h8-11,13-14H,4-7,12H2,1-3H3,(H,20,21) CH$LINK: CAS 54-05-7 CH$LINK: INCHIKEY WHTVZRBIWZFKQO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000053; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Aminoquinolines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014666.txt b/BAFG/MSBNK-BAFG-CSL23111014666.txt index 3badc12c586..f997b6afe07 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014666.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014666.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)CCCC(C)NC1=C2C=CC(=CC2=NC=C1)Cl CH$IUPAC: InChI=1S/C18H26ClN3/c1-4-22(5-2)12-6-7-14(3)21-17-10-11-20-18-13-15(19)8-9-16(17)18/h8-11,13-14H,4-7,12H2,1-3H3,(H,20,21) CH$LINK: CAS 54-05-7 CH$LINK: INCHIKEY WHTVZRBIWZFKQO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000053; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Aminoquinolines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014667.txt b/BAFG/MSBNK-BAFG-CSL23111014667.txt index 71898439a49..68542df3516 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014667.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014667.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)CCCC(C)NC1=C2C=CC(=CC2=NC=C1)Cl CH$IUPAC: InChI=1S/C18H26ClN3/c1-4-22(5-2)12-6-7-14(3)21-17-10-11-20-18-13-15(19)8-9-16(17)18/h8-11,13-14H,4-7,12H2,1-3H3,(H,20,21) CH$LINK: CAS 54-05-7 CH$LINK: INCHIKEY WHTVZRBIWZFKQO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000053; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Aminoquinolines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014668.txt b/BAFG/MSBNK-BAFG-CSL23111014668.txt index 4804b88d07f..a86ebd23077 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014668.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014668.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)CCCC(C)NC1=C2C=CC(=CC2=NC=C1)Cl CH$IUPAC: InChI=1S/C18H26ClN3/c1-4-22(5-2)12-6-7-14(3)21-17-10-11-20-18-13-15(19)8-9-16(17)18/h8-11,13-14H,4-7,12H2,1-3H3,(H,20,21) CH$LINK: CAS 54-05-7 CH$LINK: INCHIKEY WHTVZRBIWZFKQO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000053; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Aminoquinolines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014669.txt b/BAFG/MSBNK-BAFG-CSL23111014669.txt index c88dccc6dc2..dbae31f9dd0 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014669.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014669.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)CCCC(C)NC1=C2C=CC(=CC2=NC=C1)Cl CH$IUPAC: InChI=1S/C18H26ClN3/c1-4-22(5-2)12-6-7-14(3)21-17-10-11-20-18-13-15(19)8-9-16(17)18/h8-11,13-14H,4-7,12H2,1-3H3,(H,20,21) CH$LINK: CAS 54-05-7 CH$LINK: INCHIKEY WHTVZRBIWZFKQO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000053; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Aminoquinolines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014670.txt b/BAFG/MSBNK-BAFG-CSL23111014670.txt index d8991e34358..cd8a32a5154 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014670.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014670.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)CCCC(C)NC1=C2C=CC(=CC2=NC=C1)Cl CH$IUPAC: InChI=1S/C18H26ClN3/c1-4-22(5-2)12-6-7-14(3)21-17-10-11-20-18-13-15(19)8-9-16(17)18/h8-11,13-14H,4-7,12H2,1-3H3,(H,20,21) CH$LINK: CAS 54-05-7 CH$LINK: INCHIKEY WHTVZRBIWZFKQO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000053; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Aminoquinolines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014671.txt b/BAFG/MSBNK-BAFG-CSL23111014671.txt index a03242bc855..e99e04cf810 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014671.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014671.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)CCCC(C)NC1=C2C=CC(=CC2=NC=C1)Cl CH$IUPAC: InChI=1S/C18H26ClN3/c1-4-22(5-2)12-6-7-14(3)21-17-10-11-20-18-13-15(19)8-9-16(17)18/h8-11,13-14H,4-7,12H2,1-3H3,(H,20,21) CH$LINK: CAS 54-05-7 CH$LINK: INCHIKEY WHTVZRBIWZFKQO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000053; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Aminoquinolines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014672.txt b/BAFG/MSBNK-BAFG-CSL23111014672.txt index a4603f8ff45..d7c6076227b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014672.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014672.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)CCCC(C)NC1=C2C=CC(=CC2=NC=C1)Cl CH$IUPAC: InChI=1S/C18H26ClN3/c1-4-22(5-2)12-6-7-14(3)21-17-10-11-20-18-13-15(19)8-9-16(17)18/h8-11,13-14H,4-7,12H2,1-3H3,(H,20,21) CH$LINK: CAS 54-05-7 CH$LINK: INCHIKEY WHTVZRBIWZFKQO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000053; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Aminoquinolines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014673.txt b/BAFG/MSBNK-BAFG-CSL23111014673.txt index 02bea649f03..4b7ccd9520d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014673.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014673.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)CCCC(C)NC1=C2C=CC(=CC2=NC=C1)Cl CH$IUPAC: InChI=1S/C18H26ClN3/c1-4-22(5-2)12-6-7-14(3)21-17-10-11-20-18-13-15(19)8-9-16(17)18/h8-11,13-14H,4-7,12H2,1-3H3,(H,20,21) CH$LINK: CAS 54-05-7 CH$LINK: INCHIKEY WHTVZRBIWZFKQO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000053; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Aminoquinolines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014674.txt b/BAFG/MSBNK-BAFG-CSL23111014674.txt index 00a7f861e5a..e1b8a7e0bae 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014674.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014674.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)CCCC(C)NC1=C2C=CC(=CC2=NC=C1)Cl CH$IUPAC: InChI=1S/C18H26ClN3/c1-4-22(5-2)12-6-7-14(3)21-17-10-11-20-18-13-15(19)8-9-16(17)18/h8-11,13-14H,4-7,12H2,1-3H3,(H,20,21) CH$LINK: CAS 54-05-7 CH$LINK: INCHIKEY WHTVZRBIWZFKQO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000053; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Aminoquinolines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014675.txt b/BAFG/MSBNK-BAFG-CSL23111014675.txt index a96abb2916f..d549a213423 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014675.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014675.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)CCCC(C)NC1=C2C=CC(=CC2=NC=C1)Cl CH$IUPAC: InChI=1S/C18H26ClN3/c1-4-22(5-2)12-6-7-14(3)21-17-10-11-20-18-13-15(19)8-9-16(17)18/h8-11,13-14H,4-7,12H2,1-3H3,(H,20,21) CH$LINK: CAS 54-05-7 CH$LINK: INCHIKEY WHTVZRBIWZFKQO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000053; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Aminoquinolines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014676.txt b/BAFG/MSBNK-BAFG-CSL23111014676.txt index 646404c5f56..837a1557fb0 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014676.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014676.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(CC)COC(=O)C(C)NP(=O)(OCC1C(C(C(O1)(C#N)C2=CC=C3N2N=CN=C3N)O)O)OC4 CH$IUPAC: InChI=1S/C27H35N6O8P/c1-4-18(5-2)13-38-26(36)17(3)32-42(37,41-19-9-7-6-8-10-19)39-14-21-23(34)24(35)27(15-28,40-21)22-12-11-20-25(29)30-16-31-33(20)22/h6-12,16-18,21,23-24,34-35H,4-5,13-14H2,1-3H3,(H,32,37)(H2,29,30,31) CH$LINK: CAS 1809249-37-3 CH$LINK: INCHIKEY RWWYLEGWBNMMLJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014677.txt b/BAFG/MSBNK-BAFG-CSL23111014677.txt index 9939e1df095..686a52c2277 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014677.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014677.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(CC)COC(=O)C(C)NP(=O)(OCC1C(C(C(O1)(C#N)C2=CC=C3N2N=CN=C3N)O)O)OC4 CH$IUPAC: InChI=1S/C27H35N6O8P/c1-4-18(5-2)13-38-26(36)17(3)32-42(37,41-19-9-7-6-8-10-19)39-14-21-23(34)24(35)27(15-28,40-21)22-12-11-20-25(29)30-16-31-33(20)22/h6-12,16-18,21,23-24,34-35H,4-5,13-14H2,1-3H3,(H,32,37)(H2,29,30,31) CH$LINK: CAS 1809249-37-3 CH$LINK: INCHIKEY RWWYLEGWBNMMLJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014678.txt b/BAFG/MSBNK-BAFG-CSL23111014678.txt index 3e1c6b6bf14..6fd4214b41b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014678.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014678.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(CC)COC(=O)C(C)NP(=O)(OCC1C(C(C(O1)(C#N)C2=CC=C3N2N=CN=C3N)O)O)OC4 CH$IUPAC: InChI=1S/C27H35N6O8P/c1-4-18(5-2)13-38-26(36)17(3)32-42(37,41-19-9-7-6-8-10-19)39-14-21-23(34)24(35)27(15-28,40-21)22-12-11-20-25(29)30-16-31-33(20)22/h6-12,16-18,21,23-24,34-35H,4-5,13-14H2,1-3H3,(H,32,37)(H2,29,30,31) CH$LINK: CAS 1809249-37-3 CH$LINK: INCHIKEY RWWYLEGWBNMMLJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014679.txt b/BAFG/MSBNK-BAFG-CSL23111014679.txt index fb580a84f44..d4e76af347e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014679.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014679.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(CC)COC(=O)C(C)NP(=O)(OCC1C(C(C(O1)(C#N)C2=CC=C3N2N=CN=C3N)O)O)OC4 CH$IUPAC: InChI=1S/C27H35N6O8P/c1-4-18(5-2)13-38-26(36)17(3)32-42(37,41-19-9-7-6-8-10-19)39-14-21-23(34)24(35)27(15-28,40-21)22-12-11-20-25(29)30-16-31-33(20)22/h6-12,16-18,21,23-24,34-35H,4-5,13-14H2,1-3H3,(H,32,37)(H2,29,30,31) CH$LINK: CAS 1809249-37-3 CH$LINK: INCHIKEY RWWYLEGWBNMMLJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014680.txt b/BAFG/MSBNK-BAFG-CSL23111014680.txt index 01c8b04c6fd..32bcba0eb81 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014680.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014680.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(CC)COC(=O)C(C)NP(=O)(OCC1C(C(C(O1)(C#N)C2=CC=C3N2N=CN=C3N)O)O)OC4 CH$IUPAC: InChI=1S/C27H35N6O8P/c1-4-18(5-2)13-38-26(36)17(3)32-42(37,41-19-9-7-6-8-10-19)39-14-21-23(34)24(35)27(15-28,40-21)22-12-11-20-25(29)30-16-31-33(20)22/h6-12,16-18,21,23-24,34-35H,4-5,13-14H2,1-3H3,(H,32,37)(H2,29,30,31) CH$LINK: CAS 1809249-37-3 CH$LINK: INCHIKEY RWWYLEGWBNMMLJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014681.txt b/BAFG/MSBNK-BAFG-CSL23111014681.txt index 19f4a4ad19f..d73a6997967 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014681.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014681.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(CC)COC(=O)C(C)NP(=O)(OCC1C(C(C(O1)(C#N)C2=CC=C3N2N=CN=C3N)O)O)OC4 CH$IUPAC: InChI=1S/C27H35N6O8P/c1-4-18(5-2)13-38-26(36)17(3)32-42(37,41-19-9-7-6-8-10-19)39-14-21-23(34)24(35)27(15-28,40-21)22-12-11-20-25(29)30-16-31-33(20)22/h6-12,16-18,21,23-24,34-35H,4-5,13-14H2,1-3H3,(H,32,37)(H2,29,30,31) CH$LINK: CAS 1809249-37-3 CH$LINK: INCHIKEY RWWYLEGWBNMMLJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014682.txt b/BAFG/MSBNK-BAFG-CSL23111014682.txt index 7d6f0fca44c..1afd95374f8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014682.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014682.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(CC)COC(=O)C(C)NP(=O)(OCC1C(C(C(O1)(C#N)C2=CC=C3N2N=CN=C3N)O)O)OC4 CH$IUPAC: InChI=1S/C27H35N6O8P/c1-4-18(5-2)13-38-26(36)17(3)32-42(37,41-19-9-7-6-8-10-19)39-14-21-23(34)24(35)27(15-28,40-21)22-12-11-20-25(29)30-16-31-33(20)22/h6-12,16-18,21,23-24,34-35H,4-5,13-14H2,1-3H3,(H,32,37)(H2,29,30,31) CH$LINK: CAS 1809249-37-3 CH$LINK: INCHIKEY RWWYLEGWBNMMLJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014683.txt b/BAFG/MSBNK-BAFG-CSL23111014683.txt index 781030b7ca0..8a3422d162c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014683.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014683.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(CC)COC(=O)C(C)NP(=O)(OCC1C(C(C(O1)(C#N)C2=CC=C3N2N=CN=C3N)O)O)OC4 CH$IUPAC: InChI=1S/C27H35N6O8P/c1-4-18(5-2)13-38-26(36)17(3)32-42(37,41-19-9-7-6-8-10-19)39-14-21-23(34)24(35)27(15-28,40-21)22-12-11-20-25(29)30-16-31-33(20)22/h6-12,16-18,21,23-24,34-35H,4-5,13-14H2,1-3H3,(H,32,37)(H2,29,30,31) CH$LINK: CAS 1809249-37-3 CH$LINK: INCHIKEY RWWYLEGWBNMMLJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014684.txt b/BAFG/MSBNK-BAFG-CSL23111014684.txt index 5c61fe091cc..ecdd04737d9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014684.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014684.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(CC)COC(=O)C(C)NP(=O)(OCC1C(C(C(O1)(C#N)C2=CC=C3N2N=CN=C3N)O)O)OC4 CH$IUPAC: InChI=1S/C27H35N6O8P/c1-4-18(5-2)13-38-26(36)17(3)32-42(37,41-19-9-7-6-8-10-19)39-14-21-23(34)24(35)27(15-28,40-21)22-12-11-20-25(29)30-16-31-33(20)22/h6-12,16-18,21,23-24,34-35H,4-5,13-14H2,1-3H3,(H,32,37)(H2,29,30,31) CH$LINK: CAS 1809249-37-3 CH$LINK: INCHIKEY RWWYLEGWBNMMLJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014685.txt b/BAFG/MSBNK-BAFG-CSL23111014685.txt index 6ee194c9fc0..0d9c9bbc68f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014685.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014685.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(CC)COC(=O)C(C)NP(=O)(OCC1C(C(C(O1)(C#N)C2=CC=C3N2N=CN=C3N)O)O)OC4 CH$IUPAC: InChI=1S/C27H35N6O8P/c1-4-18(5-2)13-38-26(36)17(3)32-42(37,41-19-9-7-6-8-10-19)39-14-21-23(34)24(35)27(15-28,40-21)22-12-11-20-25(29)30-16-31-33(20)22/h6-12,16-18,21,23-24,34-35H,4-5,13-14H2,1-3H3,(H,32,37)(H2,29,30,31) CH$LINK: CAS 1809249-37-3 CH$LINK: INCHIKEY RWWYLEGWBNMMLJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014686.txt b/BAFG/MSBNK-BAFG-CSL23111014686.txt index ec6ce216783..9871a565d8f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014686.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014686.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(CC)COC(=O)C(C)NP(=O)(OCC1C(C(C(O1)(C#N)C2=CC=C3N2N=CN=C3N)O)O)OC4 CH$IUPAC: InChI=1S/C27H35N6O8P/c1-4-18(5-2)13-38-26(36)17(3)32-42(37,41-19-9-7-6-8-10-19)39-14-21-23(34)24(35)27(15-28,40-21)22-12-11-20-25(29)30-16-31-33(20)22/h6-12,16-18,21,23-24,34-35H,4-5,13-14H2,1-3H3,(H,32,37)(H2,29,30,31) CH$LINK: CAS 1809249-37-3 CH$LINK: INCHIKEY RWWYLEGWBNMMLJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014687.txt b/BAFG/MSBNK-BAFG-CSL23111014687.txt index 6ba56e7d5aa..ab4d8a1400f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014687.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014687.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(CC)COC(=O)C(C)NP(=O)(OCC1C(C(C(O1)(C#N)C2=CC=C3N2N=CN=C3N)O)O)OC4 CH$IUPAC: InChI=1S/C27H35N6O8P/c1-4-18(5-2)13-38-26(36)17(3)32-42(37,41-19-9-7-6-8-10-19)39-14-21-23(34)24(35)27(15-28,40-21)22-12-11-20-25(29)30-16-31-33(20)22/h6-12,16-18,21,23-24,34-35H,4-5,13-14H2,1-3H3,(H,32,37)(H2,29,30,31) CH$LINK: CAS 1809249-37-3 CH$LINK: INCHIKEY RWWYLEGWBNMMLJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014688.txt b/BAFG/MSBNK-BAFG-CSL23111014688.txt index b11fc24bb75..879f22b016f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014688.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014688.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(CC)COC(=O)C(C)NP(=O)(OCC1C(C(C(O1)(C#N)C2=CC=C3N2N=CN=C3N)O)O)OC4 CH$IUPAC: InChI=1S/C27H35N6O8P/c1-4-18(5-2)13-38-26(36)17(3)32-42(37,41-19-9-7-6-8-10-19)39-14-21-23(34)24(35)27(15-28,40-21)22-12-11-20-25(29)30-16-31-33(20)22/h6-12,16-18,21,23-24,34-35H,4-5,13-14H2,1-3H3,(H,32,37)(H2,29,30,31) CH$LINK: CAS 1809249-37-3 CH$LINK: INCHIKEY RWWYLEGWBNMMLJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014689.txt b/BAFG/MSBNK-BAFG-CSL23111014689.txt index 5feaa5060b9..9ee1184db1b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014689.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014689.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(CC)COC(=O)C(C)NP(=O)(OCC1C(C(C(O1)(C#N)C2=CC=C3N2N=CN=C3N)O)O)OC4 CH$IUPAC: InChI=1S/C27H35N6O8P/c1-4-18(5-2)13-38-26(36)17(3)32-42(37,41-19-9-7-6-8-10-19)39-14-21-23(34)24(35)27(15-28,40-21)22-12-11-20-25(29)30-16-31-33(20)22/h6-12,16-18,21,23-24,34-35H,4-5,13-14H2,1-3H3,(H,32,37)(H2,29,30,31) CH$LINK: CAS 1809249-37-3 CH$LINK: INCHIKEY RWWYLEGWBNMMLJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014690.txt b/BAFG/MSBNK-BAFG-CSL23111014690.txt index c75369a7b6e..1d485e66287 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014690.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014690.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(CC)COC(=O)C(C)NP(=O)(OCC1C(C(C(O1)(C#N)C2=CC=C3N2N=CN=C3N)O)O)OC4 CH$IUPAC: InChI=1S/C27H35N6O8P/c1-4-18(5-2)13-38-26(36)17(3)32-42(37,41-19-9-7-6-8-10-19)39-14-21-23(34)24(35)27(15-28,40-21)22-12-11-20-25(29)30-16-31-33(20)22/h6-12,16-18,21,23-24,34-35H,4-5,13-14H2,1-3H3,(H,32,37)(H2,29,30,31) CH$LINK: CAS 1809249-37-3 CH$LINK: INCHIKEY RWWYLEGWBNMMLJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014691.txt b/BAFG/MSBNK-BAFG-CSL23111014691.txt index c2644db6a4f..91a12b0c3ab 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014691.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014691.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(CC)COC(=O)C(C)NP(=O)(OCC1C(C(C(O1)(C#N)C2=CC=C3N2N=CN=C3N)O)O)OC4 CH$IUPAC: InChI=1S/C27H35N6O8P/c1-4-18(5-2)13-38-26(36)17(3)32-42(37,41-19-9-7-6-8-10-19)39-14-21-23(34)24(35)27(15-28,40-21)22-12-11-20-25(29)30-16-31-33(20)22/h6-12,16-18,21,23-24,34-35H,4-5,13-14H2,1-3H3,(H,32,37)(H2,29,30,31) CH$LINK: CAS 1809249-37-3 CH$LINK: INCHIKEY RWWYLEGWBNMMLJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014692.txt b/BAFG/MSBNK-BAFG-CSL23111014692.txt index b3d17e4e10f..2097a2a5f47 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014692.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014692.txt @@ -14,6 +14,7 @@ CH$SMILES: C#CC[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C21H18P/c1-2-18-22(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21/h1,3-17H,18H2/q+1 CH$LINK: CAS 2091-46-5 CH$LINK: INCHIKEY GNEAAXYJEIDVFX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014693.txt b/BAFG/MSBNK-BAFG-CSL23111014693.txt index 3e326826c45..9e44c1e64ab 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014693.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014693.txt @@ -14,6 +14,7 @@ CH$SMILES: C#CC[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C21H18P/c1-2-18-22(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21/h1,3-17H,18H2/q+1 CH$LINK: CAS 2091-46-5 CH$LINK: INCHIKEY GNEAAXYJEIDVFX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014694.txt b/BAFG/MSBNK-BAFG-CSL23111014694.txt index beebccbe946..9600b45973f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014694.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014694.txt @@ -14,6 +14,7 @@ CH$SMILES: C#CC[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C21H18P/c1-2-18-22(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21/h1,3-17H,18H2/q+1 CH$LINK: CAS 2091-46-5 CH$LINK: INCHIKEY GNEAAXYJEIDVFX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014695.txt b/BAFG/MSBNK-BAFG-CSL23111014695.txt index 97e5b072ebb..d882a9ff080 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014695.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014695.txt @@ -14,6 +14,7 @@ CH$SMILES: C#CC[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C21H18P/c1-2-18-22(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21/h1,3-17H,18H2/q+1 CH$LINK: CAS 2091-46-5 CH$LINK: INCHIKEY GNEAAXYJEIDVFX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014696.txt b/BAFG/MSBNK-BAFG-CSL23111014696.txt index 05b8d292a68..abd79ceda1a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014696.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014696.txt @@ -14,6 +14,7 @@ CH$SMILES: C#CC[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C21H18P/c1-2-18-22(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21/h1,3-17H,18H2/q+1 CH$LINK: CAS 2091-46-5 CH$LINK: INCHIKEY GNEAAXYJEIDVFX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014697.txt b/BAFG/MSBNK-BAFG-CSL23111014697.txt index 1730bd7c0b8..0ad387f9478 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014697.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014697.txt @@ -14,6 +14,7 @@ CH$SMILES: C#CC[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C21H18P/c1-2-18-22(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21/h1,3-17H,18H2/q+1 CH$LINK: CAS 2091-46-5 CH$LINK: INCHIKEY GNEAAXYJEIDVFX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014698.txt b/BAFG/MSBNK-BAFG-CSL23111014698.txt index 49485ddb29a..8605b6310a6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014698.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014698.txt @@ -14,6 +14,7 @@ CH$SMILES: C#CC[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C21H18P/c1-2-18-22(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21/h1,3-17H,18H2/q+1 CH$LINK: CAS 2091-46-5 CH$LINK: INCHIKEY GNEAAXYJEIDVFX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014699.txt b/BAFG/MSBNK-BAFG-CSL23111014699.txt index a130a832aca..505fde7ab4e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014699.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014699.txt @@ -14,6 +14,7 @@ CH$SMILES: C#CC[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C21H18P/c1-2-18-22(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21/h1,3-17H,18H2/q+1 CH$LINK: CAS 2091-46-5 CH$LINK: INCHIKEY GNEAAXYJEIDVFX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014700.txt b/BAFG/MSBNK-BAFG-CSL23111014700.txt index 83625069094..bfbcfaa9e0f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014700.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014700.txt @@ -14,6 +14,7 @@ CH$SMILES: C#CC[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C21H18P/c1-2-18-22(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21/h1,3-17H,18H2/q+1 CH$LINK: CAS 2091-46-5 CH$LINK: INCHIKEY GNEAAXYJEIDVFX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014701.txt b/BAFG/MSBNK-BAFG-CSL23111014701.txt index cce79222f3a..300d67fe944 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014701.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014701.txt @@ -14,6 +14,7 @@ CH$SMILES: C#CC[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C21H18P/c1-2-18-22(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21/h1,3-17H,18H2/q+1 CH$LINK: CAS 2091-46-5 CH$LINK: INCHIKEY GNEAAXYJEIDVFX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014702.txt b/BAFG/MSBNK-BAFG-CSL23111014702.txt index ca01d5b2d92..763dc160a96 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014702.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014702.txt @@ -14,6 +14,7 @@ CH$SMILES: C#CC[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C21H18P/c1-2-18-22(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21/h1,3-17H,18H2/q+1 CH$LINK: CAS 2091-46-5 CH$LINK: INCHIKEY GNEAAXYJEIDVFX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014703.txt b/BAFG/MSBNK-BAFG-CSL23111014703.txt index 800afe5c535..7e036dcab4c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014703.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014703.txt @@ -14,6 +14,7 @@ CH$SMILES: C#CC[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C21H18P/c1-2-18-22(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21/h1,3-17H,18H2/q+1 CH$LINK: CAS 2091-46-5 CH$LINK: INCHIKEY GNEAAXYJEIDVFX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014704.txt b/BAFG/MSBNK-BAFG-CSL23111014704.txt index 94e1b360c15..45567a2c468 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014704.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014704.txt @@ -14,6 +14,7 @@ CH$SMILES: C#CC[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C21H18P/c1-2-18-22(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21/h1,3-17H,18H2/q+1 CH$LINK: CAS 2091-46-5 CH$LINK: INCHIKEY GNEAAXYJEIDVFX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014705.txt b/BAFG/MSBNK-BAFG-CSL23111014705.txt index 5aeb669b53e..c6d1b463f53 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014705.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014705.txt @@ -14,6 +14,7 @@ CH$SMILES: C#CC[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C21H18P/c1-2-18-22(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21/h1,3-17H,18H2/q+1 CH$LINK: CAS 2091-46-5 CH$LINK: INCHIKEY GNEAAXYJEIDVFX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014706.txt b/BAFG/MSBNK-BAFG-CSL23111014706.txt index 19c0cccecc1..559bda6570b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014706.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014706.txt @@ -14,6 +14,7 @@ CH$SMILES: C#CC[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C21H18P/c1-2-18-22(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21/h1,3-17H,18H2/q+1 CH$LINK: CAS 2091-46-5 CH$LINK: INCHIKEY GNEAAXYJEIDVFX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014707.txt b/BAFG/MSBNK-BAFG-CSL23111014707.txt index a15d8f21a78..9c4c61d24f3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014707.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014707.txt @@ -14,6 +14,7 @@ CH$SMILES: C#CC[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C21H18P/c1-2-18-22(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21/h1,3-17H,18H2/q+1 CH$LINK: CAS 2091-46-5 CH$LINK: INCHIKEY GNEAAXYJEIDVFX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014708.txt b/BAFG/MSBNK-BAFG-CSL23111014708.txt index bfcf4c0b657..8e93d9452b2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014708.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014708.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)COC(=O)C[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4 CH$IUPAC: InChI=1S/C27H24O2P/c28-27(29-21-23-13-5-1-6-14-23)22-30(24-15-7-2-8-16-24,25-17-9-3-10-18-25)26-19-11-4-12-20-26/h1-20H,21-22H2/q+1 CH$LINK: CAS 78385-36-1 CH$LINK: INCHIKEY LFNHHHWATWJWMO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014709.txt b/BAFG/MSBNK-BAFG-CSL23111014709.txt index dfae89a3d44..f9ea280a47f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014709.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014709.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)COC(=O)C[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4 CH$IUPAC: InChI=1S/C27H24O2P/c28-27(29-21-23-13-5-1-6-14-23)22-30(24-15-7-2-8-16-24,25-17-9-3-10-18-25)26-19-11-4-12-20-26/h1-20H,21-22H2/q+1 CH$LINK: CAS 78385-36-1 CH$LINK: INCHIKEY LFNHHHWATWJWMO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014710.txt b/BAFG/MSBNK-BAFG-CSL23111014710.txt index 38f713384a2..37bc4efed8c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014710.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014710.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)COC(=O)C[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4 CH$IUPAC: InChI=1S/C27H24O2P/c28-27(29-21-23-13-5-1-6-14-23)22-30(24-15-7-2-8-16-24,25-17-9-3-10-18-25)26-19-11-4-12-20-26/h1-20H,21-22H2/q+1 CH$LINK: CAS 78385-36-1 CH$LINK: INCHIKEY LFNHHHWATWJWMO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014711.txt b/BAFG/MSBNK-BAFG-CSL23111014711.txt index e92de03d38b..1bdd40521d5 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014711.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014711.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)COC(=O)C[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4 CH$IUPAC: InChI=1S/C27H24O2P/c28-27(29-21-23-13-5-1-6-14-23)22-30(24-15-7-2-8-16-24,25-17-9-3-10-18-25)26-19-11-4-12-20-26/h1-20H,21-22H2/q+1 CH$LINK: CAS 78385-36-1 CH$LINK: INCHIKEY LFNHHHWATWJWMO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014712.txt b/BAFG/MSBNK-BAFG-CSL23111014712.txt index 4e3f8f2c9b6..97c294518ea 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014712.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014712.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)COC(=O)C[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4 CH$IUPAC: InChI=1S/C27H24O2P/c28-27(29-21-23-13-5-1-6-14-23)22-30(24-15-7-2-8-16-24,25-17-9-3-10-18-25)26-19-11-4-12-20-26/h1-20H,21-22H2/q+1 CH$LINK: CAS 78385-36-1 CH$LINK: INCHIKEY LFNHHHWATWJWMO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014713.txt b/BAFG/MSBNK-BAFG-CSL23111014713.txt index d5a6eb62a66..59a7b5496e4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014713.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014713.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)COC(=O)C[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4 CH$IUPAC: InChI=1S/C27H24O2P/c28-27(29-21-23-13-5-1-6-14-23)22-30(24-15-7-2-8-16-24,25-17-9-3-10-18-25)26-19-11-4-12-20-26/h1-20H,21-22H2/q+1 CH$LINK: CAS 78385-36-1 CH$LINK: INCHIKEY LFNHHHWATWJWMO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014714.txt b/BAFG/MSBNK-BAFG-CSL23111014714.txt index 6e4d04fe34a..ad76a313918 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014714.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014714.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)COC(=O)C[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4 CH$IUPAC: InChI=1S/C27H24O2P/c28-27(29-21-23-13-5-1-6-14-23)22-30(24-15-7-2-8-16-24,25-17-9-3-10-18-25)26-19-11-4-12-20-26/h1-20H,21-22H2/q+1 CH$LINK: CAS 78385-36-1 CH$LINK: INCHIKEY LFNHHHWATWJWMO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014715.txt b/BAFG/MSBNK-BAFG-CSL23111014715.txt index b0fdca872e5..650f7fd27d0 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014715.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014715.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)COC(=O)C[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4 CH$IUPAC: InChI=1S/C27H24O2P/c28-27(29-21-23-13-5-1-6-14-23)22-30(24-15-7-2-8-16-24,25-17-9-3-10-18-25)26-19-11-4-12-20-26/h1-20H,21-22H2/q+1 CH$LINK: CAS 78385-36-1 CH$LINK: INCHIKEY LFNHHHWATWJWMO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014716.txt b/BAFG/MSBNK-BAFG-CSL23111014716.txt index 3a6f742e6f0..4744844f333 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014716.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014716.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)COC(=O)C[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4 CH$IUPAC: InChI=1S/C27H24O2P/c28-27(29-21-23-13-5-1-6-14-23)22-30(24-15-7-2-8-16-24,25-17-9-3-10-18-25)26-19-11-4-12-20-26/h1-20H,21-22H2/q+1 CH$LINK: CAS 78385-36-1 CH$LINK: INCHIKEY LFNHHHWATWJWMO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014717.txt b/BAFG/MSBNK-BAFG-CSL23111014717.txt index 427958fb3d8..e7de0e371cc 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014717.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014717.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)COC(=O)C[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4 CH$IUPAC: InChI=1S/C27H24O2P/c28-27(29-21-23-13-5-1-6-14-23)22-30(24-15-7-2-8-16-24,25-17-9-3-10-18-25)26-19-11-4-12-20-26/h1-20H,21-22H2/q+1 CH$LINK: CAS 78385-36-1 CH$LINK: INCHIKEY LFNHHHWATWJWMO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014718.txt b/BAFG/MSBNK-BAFG-CSL23111014718.txt index d22eccefb99..0d13427363c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014718.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014718.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)COC(=O)C[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4 CH$IUPAC: InChI=1S/C27H24O2P/c28-27(29-21-23-13-5-1-6-14-23)22-30(24-15-7-2-8-16-24,25-17-9-3-10-18-25)26-19-11-4-12-20-26/h1-20H,21-22H2/q+1 CH$LINK: CAS 78385-36-1 CH$LINK: INCHIKEY LFNHHHWATWJWMO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014719.txt b/BAFG/MSBNK-BAFG-CSL23111014719.txt index 88100595fd5..b8b8523a3d5 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014719.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014719.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)COC(=O)C[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4 CH$IUPAC: InChI=1S/C27H24O2P/c28-27(29-21-23-13-5-1-6-14-23)22-30(24-15-7-2-8-16-24,25-17-9-3-10-18-25)26-19-11-4-12-20-26/h1-20H,21-22H2/q+1 CH$LINK: CAS 78385-36-1 CH$LINK: INCHIKEY LFNHHHWATWJWMO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014720.txt b/BAFG/MSBNK-BAFG-CSL23111014720.txt index bb35ed33e04..61f55b5ce0a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014720.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014720.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)COC(=O)C[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4 CH$IUPAC: InChI=1S/C27H24O2P/c28-27(29-21-23-13-5-1-6-14-23)22-30(24-15-7-2-8-16-24,25-17-9-3-10-18-25)26-19-11-4-12-20-26/h1-20H,21-22H2/q+1 CH$LINK: CAS 78385-36-1 CH$LINK: INCHIKEY LFNHHHWATWJWMO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014721.txt b/BAFG/MSBNK-BAFG-CSL23111014721.txt index b7c55c752ca..9f8acf22c39 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014721.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014721.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)COC(=O)C[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4 CH$IUPAC: InChI=1S/C27H24O2P/c28-27(29-21-23-13-5-1-6-14-23)22-30(24-15-7-2-8-16-24,25-17-9-3-10-18-25)26-19-11-4-12-20-26/h1-20H,21-22H2/q+1 CH$LINK: CAS 78385-36-1 CH$LINK: INCHIKEY LFNHHHWATWJWMO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014722.txt b/BAFG/MSBNK-BAFG-CSL23111014722.txt index f2f716301b4..45bfebb948f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014722.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014722.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)COC(=O)C[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4 CH$IUPAC: InChI=1S/C27H24O2P/c28-27(29-21-23-13-5-1-6-14-23)22-30(24-15-7-2-8-16-24,25-17-9-3-10-18-25)26-19-11-4-12-20-26/h1-20H,21-22H2/q+1 CH$LINK: CAS 78385-36-1 CH$LINK: INCHIKEY LFNHHHWATWJWMO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014723.txt b/BAFG/MSBNK-BAFG-CSL23111014723.txt index f89421ff38b..804207c75d8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014723.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014723.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)COC(=O)C[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4 CH$IUPAC: InChI=1S/C27H24O2P/c28-27(29-21-23-13-5-1-6-14-23)22-30(24-15-7-2-8-16-24,25-17-9-3-10-18-25)26-19-11-4-12-20-26/h1-20H,21-22H2/q+1 CH$LINK: CAS 78385-36-1 CH$LINK: INCHIKEY LFNHHHWATWJWMO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014724.txt b/BAFG/MSBNK-BAFG-CSL23111014724.txt index 0ceb9439e23..66b2b62637e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014724.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014724.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)N=C(S2)S(=O)(=O)O CH$IUPAC: InChI=1S/C7H5NO3S2/c9-13(10,11)7-8-5-3-1-2-4-6(5)12-7/h1-4H,(H,9,10,11) CH$LINK: CAS 941-57-1 CH$LINK: INCHIKEY ZCXGMSGCBDSEOY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014725.txt b/BAFG/MSBNK-BAFG-CSL23111014725.txt index d04348618df..af43ea05fbd 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014725.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014725.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)N=C(S2)S(=O)(=O)O CH$IUPAC: InChI=1S/C7H5NO3S2/c9-13(10,11)7-8-5-3-1-2-4-6(5)12-7/h1-4H,(H,9,10,11) CH$LINK: CAS 941-57-1 CH$LINK: INCHIKEY ZCXGMSGCBDSEOY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014726.txt b/BAFG/MSBNK-BAFG-CSL23111014726.txt index ec8e359b137..daeab1b0006 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014726.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014726.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)N=C(S2)S(=O)(=O)O CH$IUPAC: InChI=1S/C7H5NO3S2/c9-13(10,11)7-8-5-3-1-2-4-6(5)12-7/h1-4H,(H,9,10,11) CH$LINK: CAS 941-57-1 CH$LINK: INCHIKEY ZCXGMSGCBDSEOY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014727.txt b/BAFG/MSBNK-BAFG-CSL23111014727.txt index 816e57ff1f7..ee1e89a9463 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014727.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014727.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)N=C(S2)S(=O)(=O)O CH$IUPAC: InChI=1S/C7H5NO3S2/c9-13(10,11)7-8-5-3-1-2-4-6(5)12-7/h1-4H,(H,9,10,11) CH$LINK: CAS 941-57-1 CH$LINK: INCHIKEY ZCXGMSGCBDSEOY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014728.txt b/BAFG/MSBNK-BAFG-CSL23111014728.txt index 5ad7be93b8b..62b429f2a92 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014728.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014728.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)N=C(S2)S(=O)(=O)O CH$IUPAC: InChI=1S/C7H5NO3S2/c9-13(10,11)7-8-5-3-1-2-4-6(5)12-7/h1-4H,(H,9,10,11) CH$LINK: CAS 941-57-1 CH$LINK: INCHIKEY ZCXGMSGCBDSEOY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014729.txt b/BAFG/MSBNK-BAFG-CSL23111014729.txt index 19d6d2bdee2..cc5405e6aec 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014729.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014729.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)N=C(S2)S(=O)(=O)O CH$IUPAC: InChI=1S/C7H5NO3S2/c9-13(10,11)7-8-5-3-1-2-4-6(5)12-7/h1-4H,(H,9,10,11) CH$LINK: CAS 941-57-1 CH$LINK: INCHIKEY ZCXGMSGCBDSEOY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014730.txt b/BAFG/MSBNK-BAFG-CSL23111014730.txt index 9e4143fdc60..eeee5375363 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014730.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014730.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)N=C(S2)S(=O)(=O)O CH$IUPAC: InChI=1S/C7H5NO3S2/c9-13(10,11)7-8-5-3-1-2-4-6(5)12-7/h1-4H,(H,9,10,11) CH$LINK: CAS 941-57-1 CH$LINK: INCHIKEY ZCXGMSGCBDSEOY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014731.txt b/BAFG/MSBNK-BAFG-CSL23111014731.txt index 6dba57c41d8..98c1972d3c2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014731.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014731.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)N=C(S2)S(=O)(=O)O CH$IUPAC: InChI=1S/C7H5NO3S2/c9-13(10,11)7-8-5-3-1-2-4-6(5)12-7/h1-4H,(H,9,10,11) CH$LINK: CAS 941-57-1 CH$LINK: INCHIKEY ZCXGMSGCBDSEOY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014732.txt b/BAFG/MSBNK-BAFG-CSL23111014732.txt index 5fb9fcc53d2..470dab92575 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014732.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014732.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)N=C(S2)S(=O)(=O)O CH$IUPAC: InChI=1S/C7H5NO3S2/c9-13(10,11)7-8-5-3-1-2-4-6(5)12-7/h1-4H,(H,9,10,11) CH$LINK: CAS 941-57-1 CH$LINK: INCHIKEY ZCXGMSGCBDSEOY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014733.txt b/BAFG/MSBNK-BAFG-CSL23111014733.txt index 46c419c9746..b555de34851 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014733.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014733.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)N=C(S2)S(=O)(=O)O CH$IUPAC: InChI=1S/C7H5NO3S2/c9-13(10,11)7-8-5-3-1-2-4-6(5)12-7/h1-4H,(H,9,10,11) CH$LINK: CAS 941-57-1 CH$LINK: INCHIKEY ZCXGMSGCBDSEOY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014734.txt b/BAFG/MSBNK-BAFG-CSL23111014734.txt index 2ca1c657760..bc38e633d32 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014734.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014734.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)N=C(S2)S(=O)(=O)O CH$IUPAC: InChI=1S/C7H5NO3S2/c9-13(10,11)7-8-5-3-1-2-4-6(5)12-7/h1-4H,(H,9,10,11) CH$LINK: CAS 941-57-1 CH$LINK: INCHIKEY ZCXGMSGCBDSEOY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014735.txt b/BAFG/MSBNK-BAFG-CSL23111014735.txt index 1c013632b0b..208ace6a03b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014735.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014735.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)N=C(S2)S(=O)(=O)O CH$IUPAC: InChI=1S/C7H5NO3S2/c9-13(10,11)7-8-5-3-1-2-4-6(5)12-7/h1-4H,(H,9,10,11) CH$LINK: CAS 941-57-1 CH$LINK: INCHIKEY ZCXGMSGCBDSEOY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014736.txt b/BAFG/MSBNK-BAFG-CSL23111014736.txt index 2be0914e8b2..20fe495564c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014736.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014736.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)N=C(S2)S(=O)(=O)O CH$IUPAC: InChI=1S/C7H5NO3S2/c9-13(10,11)7-8-5-3-1-2-4-6(5)12-7/h1-4H,(H,9,10,11) CH$LINK: CAS 941-57-1 CH$LINK: INCHIKEY ZCXGMSGCBDSEOY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014737.txt b/BAFG/MSBNK-BAFG-CSL23111014737.txt index c578d6d524c..155702c0147 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014737.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014737.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)N=C(S2)S(=O)(=O)O CH$IUPAC: InChI=1S/C7H5NO3S2/c9-13(10,11)7-8-5-3-1-2-4-6(5)12-7/h1-4H,(H,9,10,11) CH$LINK: CAS 941-57-1 CH$LINK: INCHIKEY ZCXGMSGCBDSEOY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014738.txt b/BAFG/MSBNK-BAFG-CSL23111014738.txt index 8a24029b666..564d3bb635c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014738.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014738.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)N=C(S2)S(=O)(=O)O CH$IUPAC: InChI=1S/C7H5NO3S2/c9-13(10,11)7-8-5-3-1-2-4-6(5)12-7/h1-4H,(H,9,10,11) CH$LINK: CAS 941-57-1 CH$LINK: INCHIKEY ZCXGMSGCBDSEOY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014739.txt b/BAFG/MSBNK-BAFG-CSL23111014739.txt index 824629b3148..eb0b930a057 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014739.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014739.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)N=C(S2)S(=O)(=O)O CH$IUPAC: InChI=1S/C7H5NO3S2/c9-13(10,11)7-8-5-3-1-2-4-6(5)12-7/h1-4H,(H,9,10,11) CH$LINK: CAS 941-57-1 CH$LINK: INCHIKEY ZCXGMSGCBDSEOY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014740.txt b/BAFG/MSBNK-BAFG-CSL23111014740.txt index 61ea8a210ae..f1cd97bd327 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014740.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014740.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CN2C(=CC=C2C(=O)C3=CC=CC=C3)C1C(=O)O CH$IUPAC: InChI=1S/C15H13NO3/c17-14(10-4-2-1-3-5-10)13-7-6-12-11(15(18)19)8-9-16(12)13/h1-7,11H,8-9H2,(H,18,19) CH$LINK: CAS 74103-06-3 CH$LINK: INCHIKEY OZWKMVRBQXNZKK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014741.txt b/BAFG/MSBNK-BAFG-CSL23111014741.txt index 832a983975e..d840760fc26 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014741.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014741.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CN2C(=CC=C2C(=O)C3=CC=CC=C3)C1C(=O)O CH$IUPAC: InChI=1S/C15H13NO3/c17-14(10-4-2-1-3-5-10)13-7-6-12-11(15(18)19)8-9-16(12)13/h1-7,11H,8-9H2,(H,18,19) CH$LINK: CAS 74103-06-3 CH$LINK: INCHIKEY OZWKMVRBQXNZKK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014742.txt b/BAFG/MSBNK-BAFG-CSL23111014742.txt index 4e0cc407746..b44eeb13ca7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014742.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014742.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CN2C(=CC=C2C(=O)C3=CC=CC=C3)C1C(=O)O CH$IUPAC: InChI=1S/C15H13NO3/c17-14(10-4-2-1-3-5-10)13-7-6-12-11(15(18)19)8-9-16(12)13/h1-7,11H,8-9H2,(H,18,19) CH$LINK: CAS 74103-06-3 CH$LINK: INCHIKEY OZWKMVRBQXNZKK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014743.txt b/BAFG/MSBNK-BAFG-CSL23111014743.txt index 591b9dd8ee7..763511f9b01 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014743.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014743.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CN2C(=CC=C2C(=O)C3=CC=CC=C3)C1C(=O)O CH$IUPAC: InChI=1S/C15H13NO3/c17-14(10-4-2-1-3-5-10)13-7-6-12-11(15(18)19)8-9-16(12)13/h1-7,11H,8-9H2,(H,18,19) CH$LINK: CAS 74103-06-3 CH$LINK: INCHIKEY OZWKMVRBQXNZKK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014744.txt b/BAFG/MSBNK-BAFG-CSL23111014744.txt index 61cd4cd86cb..203a35e6428 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014744.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014744.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CN2C(=CC=C2C(=O)C3=CC=CC=C3)C1C(=O)O CH$IUPAC: InChI=1S/C15H13NO3/c17-14(10-4-2-1-3-5-10)13-7-6-12-11(15(18)19)8-9-16(12)13/h1-7,11H,8-9H2,(H,18,19) CH$LINK: CAS 74103-06-3 CH$LINK: INCHIKEY OZWKMVRBQXNZKK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014745.txt b/BAFG/MSBNK-BAFG-CSL23111014745.txt index 16d6c7bd619..a44c8e9400b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014745.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014745.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CN2C(=CC=C2C(=O)C3=CC=CC=C3)C1C(=O)O CH$IUPAC: InChI=1S/C15H13NO3/c17-14(10-4-2-1-3-5-10)13-7-6-12-11(15(18)19)8-9-16(12)13/h1-7,11H,8-9H2,(H,18,19) CH$LINK: CAS 74103-06-3 CH$LINK: INCHIKEY OZWKMVRBQXNZKK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014746.txt b/BAFG/MSBNK-BAFG-CSL23111014746.txt index 0641fd26f93..73b8d9187df 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014746.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014746.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CN2C(=CC=C2C(=O)C3=CC=CC=C3)C1C(=O)O CH$IUPAC: InChI=1S/C15H13NO3/c17-14(10-4-2-1-3-5-10)13-7-6-12-11(15(18)19)8-9-16(12)13/h1-7,11H,8-9H2,(H,18,19) CH$LINK: CAS 74103-06-3 CH$LINK: INCHIKEY OZWKMVRBQXNZKK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014747.txt b/BAFG/MSBNK-BAFG-CSL23111014747.txt index 21af3aa3f3e..0c33ea64d92 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014747.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014747.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CN2C(=CC=C2C(=O)C3=CC=CC=C3)C1C(=O)O CH$IUPAC: InChI=1S/C15H13NO3/c17-14(10-4-2-1-3-5-10)13-7-6-12-11(15(18)19)8-9-16(12)13/h1-7,11H,8-9H2,(H,18,19) CH$LINK: CAS 74103-06-3 CH$LINK: INCHIKEY OZWKMVRBQXNZKK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014748.txt b/BAFG/MSBNK-BAFG-CSL23111014748.txt index 9458c5a2f46..ccf62c907c2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014748.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014748.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CN2C(=CC=C2C(=O)C3=CC=CC=C3)C1C(=O)O CH$IUPAC: InChI=1S/C15H13NO3/c17-14(10-4-2-1-3-5-10)13-7-6-12-11(15(18)19)8-9-16(12)13/h1-7,11H,8-9H2,(H,18,19) CH$LINK: CAS 74103-06-3 CH$LINK: INCHIKEY OZWKMVRBQXNZKK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014749.txt b/BAFG/MSBNK-BAFG-CSL23111014749.txt index f4272e98543..2606edf4ff5 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014749.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014749.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CN2C(=CC=C2C(=O)C3=CC=CC=C3)C1C(=O)O CH$IUPAC: InChI=1S/C15H13NO3/c17-14(10-4-2-1-3-5-10)13-7-6-12-11(15(18)19)8-9-16(12)13/h1-7,11H,8-9H2,(H,18,19) CH$LINK: CAS 74103-06-3 CH$LINK: INCHIKEY OZWKMVRBQXNZKK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014750.txt b/BAFG/MSBNK-BAFG-CSL23111014750.txt index 5582f4ae618..953e90b0e56 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014750.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014750.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CN2C(=CC=C2C(=O)C3=CC=CC=C3)C1C(=O)O CH$IUPAC: InChI=1S/C15H13NO3/c17-14(10-4-2-1-3-5-10)13-7-6-12-11(15(18)19)8-9-16(12)13/h1-7,11H,8-9H2,(H,18,19) CH$LINK: CAS 74103-06-3 CH$LINK: INCHIKEY OZWKMVRBQXNZKK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014751.txt b/BAFG/MSBNK-BAFG-CSL23111014751.txt index 360d2f8c663..04fe81bc214 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014751.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014751.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CN2C(=CC=C2C(=O)C3=CC=CC=C3)C1C(=O)O CH$IUPAC: InChI=1S/C15H13NO3/c17-14(10-4-2-1-3-5-10)13-7-6-12-11(15(18)19)8-9-16(12)13/h1-7,11H,8-9H2,(H,18,19) CH$LINK: CAS 74103-06-3 CH$LINK: INCHIKEY OZWKMVRBQXNZKK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014752.txt b/BAFG/MSBNK-BAFG-CSL23111014752.txt index dd9595fc588..29adb5d9868 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014752.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014752.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CN2C(=CC=C2C(=O)C3=CC=CC=C3)C1C(=O)O CH$IUPAC: InChI=1S/C15H13NO3/c17-14(10-4-2-1-3-5-10)13-7-6-12-11(15(18)19)8-9-16(12)13/h1-7,11H,8-9H2,(H,18,19) CH$LINK: CAS 74103-06-3 CH$LINK: INCHIKEY OZWKMVRBQXNZKK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014753.txt b/BAFG/MSBNK-BAFG-CSL23111014753.txt index 13f883ce905..82efe109db7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014753.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014753.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CN2C(=CC=C2C(=O)C3=CC=CC=C3)C1C(=O)O CH$IUPAC: InChI=1S/C15H13NO3/c17-14(10-4-2-1-3-5-10)13-7-6-12-11(15(18)19)8-9-16(12)13/h1-7,11H,8-9H2,(H,18,19) CH$LINK: CAS 74103-06-3 CH$LINK: INCHIKEY OZWKMVRBQXNZKK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014754.txt b/BAFG/MSBNK-BAFG-CSL23111014754.txt index 72168e2c9ce..9cafe980540 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014754.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014754.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CN2C(=CC=C2C(=O)C3=CC=CC=C3)C1C(=O)O CH$IUPAC: InChI=1S/C15H13NO3/c17-14(10-4-2-1-3-5-10)13-7-6-12-11(15(18)19)8-9-16(12)13/h1-7,11H,8-9H2,(H,18,19) CH$LINK: CAS 74103-06-3 CH$LINK: INCHIKEY OZWKMVRBQXNZKK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014755.txt b/BAFG/MSBNK-BAFG-CSL23111014755.txt index da8ba386047..ae31d0e36a6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014755.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014755.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CN2C(=CC=C2C(=O)C3=CC=CC=C3)C1C(=O)O CH$IUPAC: InChI=1S/C15H13NO3/c17-14(10-4-2-1-3-5-10)13-7-6-12-11(15(18)19)8-9-16(12)13/h1-7,11H,8-9H2,(H,18,19) CH$LINK: CAS 74103-06-3 CH$LINK: INCHIKEY OZWKMVRBQXNZKK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014756.txt b/BAFG/MSBNK-BAFG-CSL23111014756.txt index b5fa68cffa9..dab0e55d611 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014756.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014756.txt @@ -14,6 +14,7 @@ CH$SMILES: C1CCC(CC1)NC(=O)NC2CCCCC2 CH$IUPAC: InChI=1S/C13H24N2O/c16-13(14-11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h11-12H,1-10H2,(H2,14,15,16) CH$LINK: CAS 2387-23-7 CH$LINK: INCHIKEY ADFXKUOMJKEIND-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000517; Organic compounds; Organic acids and derivatives; Organic carbonic acids and derivatives; Ureas AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014757.txt b/BAFG/MSBNK-BAFG-CSL23111014757.txt index eb93bd3a7aa..f1f53ad900b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014757.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014757.txt @@ -14,6 +14,7 @@ CH$SMILES: C1CCC(CC1)NC(=O)NC2CCCCC2 CH$IUPAC: InChI=1S/C13H24N2O/c16-13(14-11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h11-12H,1-10H2,(H2,14,15,16) CH$LINK: CAS 2387-23-7 CH$LINK: INCHIKEY ADFXKUOMJKEIND-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000517; Organic compounds; Organic acids and derivatives; Organic carbonic acids and derivatives; Ureas AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014758.txt b/BAFG/MSBNK-BAFG-CSL23111014758.txt index d5280fb067b..0a1839d9ba6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014758.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014758.txt @@ -14,6 +14,7 @@ CH$SMILES: C1CCC(CC1)NC(=O)NC2CCCCC2 CH$IUPAC: InChI=1S/C13H24N2O/c16-13(14-11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h11-12H,1-10H2,(H2,14,15,16) CH$LINK: CAS 2387-23-7 CH$LINK: INCHIKEY ADFXKUOMJKEIND-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000517; Organic compounds; Organic acids and derivatives; Organic carbonic acids and derivatives; Ureas AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014759.txt b/BAFG/MSBNK-BAFG-CSL23111014759.txt index 222f20d993f..e2875256833 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014759.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014759.txt @@ -14,6 +14,7 @@ CH$SMILES: C1CCC(CC1)NC(=O)NC2CCCCC2 CH$IUPAC: InChI=1S/C13H24N2O/c16-13(14-11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h11-12H,1-10H2,(H2,14,15,16) CH$LINK: CAS 2387-23-7 CH$LINK: INCHIKEY ADFXKUOMJKEIND-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000517; Organic compounds; Organic acids and derivatives; Organic carbonic acids and derivatives; Ureas AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014760.txt b/BAFG/MSBNK-BAFG-CSL23111014760.txt index 8b7398ee7c0..19676954eda 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014760.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014760.txt @@ -14,6 +14,7 @@ CH$SMILES: C1CCC(CC1)NC(=O)NC2CCCCC2 CH$IUPAC: InChI=1S/C13H24N2O/c16-13(14-11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h11-12H,1-10H2,(H2,14,15,16) CH$LINK: CAS 2387-23-7 CH$LINK: INCHIKEY ADFXKUOMJKEIND-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000517; Organic compounds; Organic acids and derivatives; Organic carbonic acids and derivatives; Ureas AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014761.txt b/BAFG/MSBNK-BAFG-CSL23111014761.txt index 778d1badbd6..57a063d0e19 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014761.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014761.txt @@ -14,6 +14,7 @@ CH$SMILES: C1CCC(CC1)NC(=O)NC2CCCCC2 CH$IUPAC: InChI=1S/C13H24N2O/c16-13(14-11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h11-12H,1-10H2,(H2,14,15,16) CH$LINK: CAS 2387-23-7 CH$LINK: INCHIKEY ADFXKUOMJKEIND-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000517; Organic compounds; Organic acids and derivatives; Organic carbonic acids and derivatives; Ureas AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014762.txt b/BAFG/MSBNK-BAFG-CSL23111014762.txt index 4a1ff5af428..2ae546c17d8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014762.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014762.txt @@ -14,6 +14,7 @@ CH$SMILES: C1CCC(CC1)NC(=O)NC2CCCCC2 CH$IUPAC: InChI=1S/C13H24N2O/c16-13(14-11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h11-12H,1-10H2,(H2,14,15,16) CH$LINK: CAS 2387-23-7 CH$LINK: INCHIKEY ADFXKUOMJKEIND-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000517; Organic compounds; Organic acids and derivatives; Organic carbonic acids and derivatives; Ureas AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014763.txt b/BAFG/MSBNK-BAFG-CSL23111014763.txt index c1335b63d9a..aa19bc07a73 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014763.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014763.txt @@ -14,6 +14,7 @@ CH$SMILES: C1CCC(CC1)NC(=O)NC2CCCCC2 CH$IUPAC: InChI=1S/C13H24N2O/c16-13(14-11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h11-12H,1-10H2,(H2,14,15,16) CH$LINK: CAS 2387-23-7 CH$LINK: INCHIKEY ADFXKUOMJKEIND-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000517; Organic compounds; Organic acids and derivatives; Organic carbonic acids and derivatives; Ureas AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014764.txt b/BAFG/MSBNK-BAFG-CSL23111014764.txt index 3b3b1a1be94..8d40c3723d1 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014764.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014764.txt @@ -14,6 +14,7 @@ CH$SMILES: C1CCC(CC1)NC(=O)NC2CCCCC2 CH$IUPAC: InChI=1S/C13H24N2O/c16-13(14-11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h11-12H,1-10H2,(H2,14,15,16) CH$LINK: CAS 2387-23-7 CH$LINK: INCHIKEY ADFXKUOMJKEIND-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000517; Organic compounds; Organic acids and derivatives; Organic carbonic acids and derivatives; Ureas AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014765.txt b/BAFG/MSBNK-BAFG-CSL23111014765.txt index d22a4060818..264e023e7d6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014765.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014765.txt @@ -14,6 +14,7 @@ CH$SMILES: C1CCC(CC1)NC(=O)NC2CCCCC2 CH$IUPAC: InChI=1S/C13H24N2O/c16-13(14-11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h11-12H,1-10H2,(H2,14,15,16) CH$LINK: CAS 2387-23-7 CH$LINK: INCHIKEY ADFXKUOMJKEIND-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000517; Organic compounds; Organic acids and derivatives; Organic carbonic acids and derivatives; Ureas AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014766.txt b/BAFG/MSBNK-BAFG-CSL23111014766.txt index 1bb56552411..2ad33eb73e3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014766.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014766.txt @@ -14,6 +14,7 @@ CH$SMILES: C1CCC(CC1)NC(=O)NC2CCCCC2 CH$IUPAC: InChI=1S/C13H24N2O/c16-13(14-11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h11-12H,1-10H2,(H2,14,15,16) CH$LINK: CAS 2387-23-7 CH$LINK: INCHIKEY ADFXKUOMJKEIND-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000517; Organic compounds; Organic acids and derivatives; Organic carbonic acids and derivatives; Ureas AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014767.txt b/BAFG/MSBNK-BAFG-CSL23111014767.txt index b64887c4de6..b4418508fde 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014767.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014767.txt @@ -14,6 +14,7 @@ CH$SMILES: C1CCC(CC1)NC(=O)NC2CCCCC2 CH$IUPAC: InChI=1S/C13H24N2O/c16-13(14-11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h11-12H,1-10H2,(H2,14,15,16) CH$LINK: CAS 2387-23-7 CH$LINK: INCHIKEY ADFXKUOMJKEIND-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000517; Organic compounds; Organic acids and derivatives; Organic carbonic acids and derivatives; Ureas AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014768.txt b/BAFG/MSBNK-BAFG-CSL23111014768.txt index d8e1a4a6ed8..f5228b05ff3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014768.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014768.txt @@ -14,6 +14,7 @@ CH$SMILES: C1CCC(CC1)NC(=O)NC2CCCCC2 CH$IUPAC: InChI=1S/C13H24N2O/c16-13(14-11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h11-12H,1-10H2,(H2,14,15,16) CH$LINK: CAS 2387-23-7 CH$LINK: INCHIKEY ADFXKUOMJKEIND-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000517; Organic compounds; Organic acids and derivatives; Organic carbonic acids and derivatives; Ureas AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014769.txt b/BAFG/MSBNK-BAFG-CSL23111014769.txt index fedd986027a..55f0f956085 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014769.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014769.txt @@ -14,6 +14,7 @@ CH$SMILES: C1CCC(CC1)NC(=O)NC2CCCCC2 CH$IUPAC: InChI=1S/C13H24N2O/c16-13(14-11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h11-12H,1-10H2,(H2,14,15,16) CH$LINK: CAS 2387-23-7 CH$LINK: INCHIKEY ADFXKUOMJKEIND-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000517; Organic compounds; Organic acids and derivatives; Organic carbonic acids and derivatives; Ureas AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014770.txt b/BAFG/MSBNK-BAFG-CSL23111014770.txt index 30c4e04e178..f583cf3ae6c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014770.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014770.txt @@ -14,6 +14,7 @@ CH$SMILES: C1CCC(CC1)NC(=O)NC2CCCCC2 CH$IUPAC: InChI=1S/C13H24N2O/c16-13(14-11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h11-12H,1-10H2,(H2,14,15,16) CH$LINK: CAS 2387-23-7 CH$LINK: INCHIKEY ADFXKUOMJKEIND-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000517; Organic compounds; Organic acids and derivatives; Organic carbonic acids and derivatives; Ureas AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014771.txt b/BAFG/MSBNK-BAFG-CSL23111014771.txt index 224235d66dc..49f878eed8a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014771.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014771.txt @@ -14,6 +14,7 @@ CH$SMILES: C1CCC(CC1)NC(=O)NC2CCCCC2 CH$IUPAC: InChI=1S/C13H24N2O/c16-13(14-11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h11-12H,1-10H2,(H2,14,15,16) CH$LINK: CAS 2387-23-7 CH$LINK: INCHIKEY ADFXKUOMJKEIND-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000517; Organic compounds; Organic acids and derivatives; Organic carbonic acids and derivatives; Ureas AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014772.txt b/BAFG/MSBNK-BAFG-CSL23111014772.txt index db3446731da..baa7ec7ed94 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014772.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014772.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)N1CCC(=C2C3=C(CCC4=C2N=CC=C4)C=C(C=C3)Cl)CC1 CH$IUPAC: InChI=1S/C22H23ClN2O2/c1-2-27-22(26)25-12-9-15(10-13-25)20-19-8-7-18(23)14-17(19)6-5-16-4-3-11-24-21(16)20/h3-4,7-8,11,14H,2,5-6,9-10,12-13H2,1H3 CH$LINK: CAS 79794-75-5 CH$LINK: INCHIKEY JCCNYMKQOSZNPW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002351; Organic compounds; Organoheterocyclic compounds; Benzocycloheptapyridines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014773.txt b/BAFG/MSBNK-BAFG-CSL23111014773.txt index 6b862826afe..a202e673bc4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014773.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014773.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)N1CCC(=C2C3=C(CCC4=C2N=CC=C4)C=C(C=C3)Cl)CC1 CH$IUPAC: InChI=1S/C22H23ClN2O2/c1-2-27-22(26)25-12-9-15(10-13-25)20-19-8-7-18(23)14-17(19)6-5-16-4-3-11-24-21(16)20/h3-4,7-8,11,14H,2,5-6,9-10,12-13H2,1H3 CH$LINK: CAS 79794-75-5 CH$LINK: INCHIKEY JCCNYMKQOSZNPW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002351; Organic compounds; Organoheterocyclic compounds; Benzocycloheptapyridines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014774.txt b/BAFG/MSBNK-BAFG-CSL23111014774.txt index ff81b50c33b..711be4c257f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014774.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014774.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)N1CCC(=C2C3=C(CCC4=C2N=CC=C4)C=C(C=C3)Cl)CC1 CH$IUPAC: InChI=1S/C22H23ClN2O2/c1-2-27-22(26)25-12-9-15(10-13-25)20-19-8-7-18(23)14-17(19)6-5-16-4-3-11-24-21(16)20/h3-4,7-8,11,14H,2,5-6,9-10,12-13H2,1H3 CH$LINK: CAS 79794-75-5 CH$LINK: INCHIKEY JCCNYMKQOSZNPW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002351; Organic compounds; Organoheterocyclic compounds; Benzocycloheptapyridines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014775.txt b/BAFG/MSBNK-BAFG-CSL23111014775.txt index 961e03d60f2..33ed92185e6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014775.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014775.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)N1CCC(=C2C3=C(CCC4=C2N=CC=C4)C=C(C=C3)Cl)CC1 CH$IUPAC: InChI=1S/C22H23ClN2O2/c1-2-27-22(26)25-12-9-15(10-13-25)20-19-8-7-18(23)14-17(19)6-5-16-4-3-11-24-21(16)20/h3-4,7-8,11,14H,2,5-6,9-10,12-13H2,1H3 CH$LINK: CAS 79794-75-5 CH$LINK: INCHIKEY JCCNYMKQOSZNPW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002351; Organic compounds; Organoheterocyclic compounds; Benzocycloheptapyridines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014776.txt b/BAFG/MSBNK-BAFG-CSL23111014776.txt index 25965dd728e..574f4dba283 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014776.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014776.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)N1CCC(=C2C3=C(CCC4=C2N=CC=C4)C=C(C=C3)Cl)CC1 CH$IUPAC: InChI=1S/C22H23ClN2O2/c1-2-27-22(26)25-12-9-15(10-13-25)20-19-8-7-18(23)14-17(19)6-5-16-4-3-11-24-21(16)20/h3-4,7-8,11,14H,2,5-6,9-10,12-13H2,1H3 CH$LINK: CAS 79794-75-5 CH$LINK: INCHIKEY JCCNYMKQOSZNPW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002351; Organic compounds; Organoheterocyclic compounds; Benzocycloheptapyridines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014777.txt b/BAFG/MSBNK-BAFG-CSL23111014777.txt index 0dc57b94308..0d85190e756 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014777.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014777.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)N1CCC(=C2C3=C(CCC4=C2N=CC=C4)C=C(C=C3)Cl)CC1 CH$IUPAC: InChI=1S/C22H23ClN2O2/c1-2-27-22(26)25-12-9-15(10-13-25)20-19-8-7-18(23)14-17(19)6-5-16-4-3-11-24-21(16)20/h3-4,7-8,11,14H,2,5-6,9-10,12-13H2,1H3 CH$LINK: CAS 79794-75-5 CH$LINK: INCHIKEY JCCNYMKQOSZNPW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002351; Organic compounds; Organoheterocyclic compounds; Benzocycloheptapyridines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014778.txt b/BAFG/MSBNK-BAFG-CSL23111014778.txt index 3fd78833e4e..aeef5958e7f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014778.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014778.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)N1CCC(=C2C3=C(CCC4=C2N=CC=C4)C=C(C=C3)Cl)CC1 CH$IUPAC: InChI=1S/C22H23ClN2O2/c1-2-27-22(26)25-12-9-15(10-13-25)20-19-8-7-18(23)14-17(19)6-5-16-4-3-11-24-21(16)20/h3-4,7-8,11,14H,2,5-6,9-10,12-13H2,1H3 CH$LINK: CAS 79794-75-5 CH$LINK: INCHIKEY JCCNYMKQOSZNPW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002351; Organic compounds; Organoheterocyclic compounds; Benzocycloheptapyridines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014779.txt b/BAFG/MSBNK-BAFG-CSL23111014779.txt index c8402b05c68..86b3d467bf9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014779.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014779.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)N1CCC(=C2C3=C(CCC4=C2N=CC=C4)C=C(C=C3)Cl)CC1 CH$IUPAC: InChI=1S/C22H23ClN2O2/c1-2-27-22(26)25-12-9-15(10-13-25)20-19-8-7-18(23)14-17(19)6-5-16-4-3-11-24-21(16)20/h3-4,7-8,11,14H,2,5-6,9-10,12-13H2,1H3 CH$LINK: CAS 79794-75-5 CH$LINK: INCHIKEY JCCNYMKQOSZNPW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002351; Organic compounds; Organoheterocyclic compounds; Benzocycloheptapyridines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014780.txt b/BAFG/MSBNK-BAFG-CSL23111014780.txt index e24e8149d2b..e98b4d5a77f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014780.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014780.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)N1CCC(=C2C3=C(CCC4=C2N=CC=C4)C=C(C=C3)Cl)CC1 CH$IUPAC: InChI=1S/C22H23ClN2O2/c1-2-27-22(26)25-12-9-15(10-13-25)20-19-8-7-18(23)14-17(19)6-5-16-4-3-11-24-21(16)20/h3-4,7-8,11,14H,2,5-6,9-10,12-13H2,1H3 CH$LINK: CAS 79794-75-5 CH$LINK: INCHIKEY JCCNYMKQOSZNPW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002351; Organic compounds; Organoheterocyclic compounds; Benzocycloheptapyridines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014781.txt b/BAFG/MSBNK-BAFG-CSL23111014781.txt index 00e19208758..20811707dac 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014781.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014781.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)N1CCC(=C2C3=C(CCC4=C2N=CC=C4)C=C(C=C3)Cl)CC1 CH$IUPAC: InChI=1S/C22H23ClN2O2/c1-2-27-22(26)25-12-9-15(10-13-25)20-19-8-7-18(23)14-17(19)6-5-16-4-3-11-24-21(16)20/h3-4,7-8,11,14H,2,5-6,9-10,12-13H2,1H3 CH$LINK: CAS 79794-75-5 CH$LINK: INCHIKEY JCCNYMKQOSZNPW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002351; Organic compounds; Organoheterocyclic compounds; Benzocycloheptapyridines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014782.txt b/BAFG/MSBNK-BAFG-CSL23111014782.txt index 295a430b7b9..d42c2b8621e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014782.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014782.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)N1CCC(=C2C3=C(CCC4=C2N=CC=C4)C=C(C=C3)Cl)CC1 CH$IUPAC: InChI=1S/C22H23ClN2O2/c1-2-27-22(26)25-12-9-15(10-13-25)20-19-8-7-18(23)14-17(19)6-5-16-4-3-11-24-21(16)20/h3-4,7-8,11,14H,2,5-6,9-10,12-13H2,1H3 CH$LINK: CAS 79794-75-5 CH$LINK: INCHIKEY JCCNYMKQOSZNPW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002351; Organic compounds; Organoheterocyclic compounds; Benzocycloheptapyridines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014783.txt b/BAFG/MSBNK-BAFG-CSL23111014783.txt index 0f305411312..b66017c6d5c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014783.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014783.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)N1CCC(=C2C3=C(CCC4=C2N=CC=C4)C=C(C=C3)Cl)CC1 CH$IUPAC: InChI=1S/C22H23ClN2O2/c1-2-27-22(26)25-12-9-15(10-13-25)20-19-8-7-18(23)14-17(19)6-5-16-4-3-11-24-21(16)20/h3-4,7-8,11,14H,2,5-6,9-10,12-13H2,1H3 CH$LINK: CAS 79794-75-5 CH$LINK: INCHIKEY JCCNYMKQOSZNPW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002351; Organic compounds; Organoheterocyclic compounds; Benzocycloheptapyridines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014784.txt b/BAFG/MSBNK-BAFG-CSL23111014784.txt index 18475c15fa3..58373dd52d9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014784.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014784.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)N1CCC(=C2C3=C(CCC4=C2N=CC=C4)C=C(C=C3)Cl)CC1 CH$IUPAC: InChI=1S/C22H23ClN2O2/c1-2-27-22(26)25-12-9-15(10-13-25)20-19-8-7-18(23)14-17(19)6-5-16-4-3-11-24-21(16)20/h3-4,7-8,11,14H,2,5-6,9-10,12-13H2,1H3 CH$LINK: CAS 79794-75-5 CH$LINK: INCHIKEY JCCNYMKQOSZNPW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002351; Organic compounds; Organoheterocyclic compounds; Benzocycloheptapyridines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014785.txt b/BAFG/MSBNK-BAFG-CSL23111014785.txt index eae047fbcbc..77eea8209df 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014785.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014785.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)N1CCC(=C2C3=C(CCC4=C2N=CC=C4)C=C(C=C3)Cl)CC1 CH$IUPAC: InChI=1S/C22H23ClN2O2/c1-2-27-22(26)25-12-9-15(10-13-25)20-19-8-7-18(23)14-17(19)6-5-16-4-3-11-24-21(16)20/h3-4,7-8,11,14H,2,5-6,9-10,12-13H2,1H3 CH$LINK: CAS 79794-75-5 CH$LINK: INCHIKEY JCCNYMKQOSZNPW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002351; Organic compounds; Organoheterocyclic compounds; Benzocycloheptapyridines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014786.txt b/BAFG/MSBNK-BAFG-CSL23111014786.txt index c018bea04eb..37d3f7a263c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014786.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014786.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)N1CCC(=C2C3=C(CCC4=C2N=CC=C4)C=C(C=C3)Cl)CC1 CH$IUPAC: InChI=1S/C22H23ClN2O2/c1-2-27-22(26)25-12-9-15(10-13-25)20-19-8-7-18(23)14-17(19)6-5-16-4-3-11-24-21(16)20/h3-4,7-8,11,14H,2,5-6,9-10,12-13H2,1H3 CH$LINK: CAS 79794-75-5 CH$LINK: INCHIKEY JCCNYMKQOSZNPW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002351; Organic compounds; Organoheterocyclic compounds; Benzocycloheptapyridines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014787.txt b/BAFG/MSBNK-BAFG-CSL23111014787.txt index cbc1f79cc15..2c6f76e53d4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014787.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014787.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)N1CCC(=C2C3=C(CCC4=C2N=CC=C4)C=C(C=C3)Cl)CC1 CH$IUPAC: InChI=1S/C22H23ClN2O2/c1-2-27-22(26)25-12-9-15(10-13-25)20-19-8-7-18(23)14-17(19)6-5-16-4-3-11-24-21(16)20/h3-4,7-8,11,14H,2,5-6,9-10,12-13H2,1H3 CH$LINK: CAS 79794-75-5 CH$LINK: INCHIKEY JCCNYMKQOSZNPW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002351; Organic compounds; Organoheterocyclic compounds; Benzocycloheptapyridines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014788.txt b/BAFG/MSBNK-BAFG-CSL23111014788.txt index 73f921848df..f6de44be400 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014788.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014788.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)NC3=CC=CC=C3S2 CH$IUPAC: InChI=1S/C12H9NS/c1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11/h1-8,13H CH$LINK: CAS 92-84-2 CH$LINK: INCHIKEY WJFKNYWRSNBZNX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000310; Organic compounds; Organoheterocyclic compounds; Benzothiazines; Phenothiazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014789.txt b/BAFG/MSBNK-BAFG-CSL23111014789.txt index b4e3bcea821..46ebbe7a2e1 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014789.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014789.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)NC3=CC=CC=C3S2 CH$IUPAC: InChI=1S/C12H9NS/c1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11/h1-8,13H CH$LINK: CAS 92-84-2 CH$LINK: INCHIKEY WJFKNYWRSNBZNX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000310; Organic compounds; Organoheterocyclic compounds; Benzothiazines; Phenothiazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014790.txt b/BAFG/MSBNK-BAFG-CSL23111014790.txt index 938cfb43b0f..19a9b4831c4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014790.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014790.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)NC3=CC=CC=C3S2 CH$IUPAC: InChI=1S/C12H9NS/c1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11/h1-8,13H CH$LINK: CAS 92-84-2 CH$LINK: INCHIKEY WJFKNYWRSNBZNX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000310; Organic compounds; Organoheterocyclic compounds; Benzothiazines; Phenothiazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014791.txt b/BAFG/MSBNK-BAFG-CSL23111014791.txt index ac84bac953b..98dc427175e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014791.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014791.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)NC3=CC=CC=C3S2 CH$IUPAC: InChI=1S/C12H9NS/c1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11/h1-8,13H CH$LINK: CAS 92-84-2 CH$LINK: INCHIKEY WJFKNYWRSNBZNX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000310; Organic compounds; Organoheterocyclic compounds; Benzothiazines; Phenothiazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014792.txt b/BAFG/MSBNK-BAFG-CSL23111014792.txt index 0f2f9b5ee55..53f9dac3d7c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014792.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014792.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)NC3=CC=CC=C3S2 CH$IUPAC: InChI=1S/C12H9NS/c1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11/h1-8,13H CH$LINK: CAS 92-84-2 CH$LINK: INCHIKEY WJFKNYWRSNBZNX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000310; Organic compounds; Organoheterocyclic compounds; Benzothiazines; Phenothiazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014793.txt b/BAFG/MSBNK-BAFG-CSL23111014793.txt index 629f26b0d54..fc4c1ae9efc 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014793.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014793.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)NC3=CC=CC=C3S2 CH$IUPAC: InChI=1S/C12H9NS/c1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11/h1-8,13H CH$LINK: CAS 92-84-2 CH$LINK: INCHIKEY WJFKNYWRSNBZNX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000310; Organic compounds; Organoheterocyclic compounds; Benzothiazines; Phenothiazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014794.txt b/BAFG/MSBNK-BAFG-CSL23111014794.txt index ecde0a9e053..e07ad3bf738 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014794.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014794.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)NC3=CC=CC=C3S2 CH$IUPAC: InChI=1S/C12H9NS/c1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11/h1-8,13H CH$LINK: CAS 92-84-2 CH$LINK: INCHIKEY WJFKNYWRSNBZNX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000310; Organic compounds; Organoheterocyclic compounds; Benzothiazines; Phenothiazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014795.txt b/BAFG/MSBNK-BAFG-CSL23111014795.txt index 290936ca1c7..e3e4c04f807 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014795.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014795.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)NC3=CC=CC=C3S2 CH$IUPAC: InChI=1S/C12H9NS/c1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11/h1-8,13H CH$LINK: CAS 92-84-2 CH$LINK: INCHIKEY WJFKNYWRSNBZNX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000310; Organic compounds; Organoheterocyclic compounds; Benzothiazines; Phenothiazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014796.txt b/BAFG/MSBNK-BAFG-CSL23111014796.txt index 1f28613896f..8b2b692eec9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014796.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014796.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)NC3=CC=CC=C3S2 CH$IUPAC: InChI=1S/C12H9NS/c1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11/h1-8,13H CH$LINK: CAS 92-84-2 CH$LINK: INCHIKEY WJFKNYWRSNBZNX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000310; Organic compounds; Organoheterocyclic compounds; Benzothiazines; Phenothiazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014797.txt b/BAFG/MSBNK-BAFG-CSL23111014797.txt index 01b2758f394..bcfe2858d61 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014797.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014797.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)NC3=CC=CC=C3S2 CH$IUPAC: InChI=1S/C12H9NS/c1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11/h1-8,13H CH$LINK: CAS 92-84-2 CH$LINK: INCHIKEY WJFKNYWRSNBZNX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000310; Organic compounds; Organoheterocyclic compounds; Benzothiazines; Phenothiazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014798.txt b/BAFG/MSBNK-BAFG-CSL23111014798.txt index f6acfa27f66..77a6cb9331a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014798.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014798.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)NC3=CC=CC=C3S2 CH$IUPAC: InChI=1S/C12H9NS/c1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11/h1-8,13H CH$LINK: CAS 92-84-2 CH$LINK: INCHIKEY WJFKNYWRSNBZNX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000310; Organic compounds; Organoheterocyclic compounds; Benzothiazines; Phenothiazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014799.txt b/BAFG/MSBNK-BAFG-CSL23111014799.txt index 73b88b932c6..11b9faded69 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014799.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014799.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)NC3=CC=CC=C3S2 CH$IUPAC: InChI=1S/C12H9NS/c1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11/h1-8,13H CH$LINK: CAS 92-84-2 CH$LINK: INCHIKEY WJFKNYWRSNBZNX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000310; Organic compounds; Organoheterocyclic compounds; Benzothiazines; Phenothiazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014800.txt b/BAFG/MSBNK-BAFG-CSL23111014800.txt index 7d4559949c1..85899b9868d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014800.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014800.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)NC3=CC=CC=C3S2 CH$IUPAC: InChI=1S/C12H9NS/c1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11/h1-8,13H CH$LINK: CAS 92-84-2 CH$LINK: INCHIKEY WJFKNYWRSNBZNX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000310; Organic compounds; Organoheterocyclic compounds; Benzothiazines; Phenothiazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014801.txt b/BAFG/MSBNK-BAFG-CSL23111014801.txt index 08805ec26b5..d5a317194e8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014801.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014801.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)NC3=CC=CC=C3S2 CH$IUPAC: InChI=1S/C12H9NS/c1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11/h1-8,13H CH$LINK: CAS 92-84-2 CH$LINK: INCHIKEY WJFKNYWRSNBZNX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000310; Organic compounds; Organoheterocyclic compounds; Benzothiazines; Phenothiazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014802.txt b/BAFG/MSBNK-BAFG-CSL23111014802.txt index 750968845a1..d0562acb33b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014802.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014802.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)NC3=CC=CC=C3S2 CH$IUPAC: InChI=1S/C12H9NS/c1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11/h1-8,13H CH$LINK: CAS 92-84-2 CH$LINK: INCHIKEY WJFKNYWRSNBZNX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000310; Organic compounds; Organoheterocyclic compounds; Benzothiazines; Phenothiazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014803.txt b/BAFG/MSBNK-BAFG-CSL23111014803.txt index 59ee6cd8cac..75da7b9651d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014803.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014803.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)NC3=CC=CC=C3S2 CH$IUPAC: InChI=1S/C12H9NS/c1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11/h1-8,13H CH$LINK: CAS 92-84-2 CH$LINK: INCHIKEY WJFKNYWRSNBZNX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000310; Organic compounds; Organoheterocyclic compounds; Benzothiazines; Phenothiazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014804.txt b/BAFG/MSBNK-BAFG-CSL23111014804.txt index 692b04ab5df..845a409421f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014804.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014804.txt @@ -13,6 +13,7 @@ CH$EXACT_MASS: 322.2045 CH$SMILES: O=C(NC1CCCCC1)N(Cc2ccccc2)Cc3ccccc3 CH$IUPAC: InChI=1S/C21H26N2O/c24-21(22-20-14-8-3-9-15-20)23(16-18-10-4-1-5-11-18)17-19-12-6-2-7-13-19/h1-2,4-7,10-13,20H,3,8-9,14-17H2,(H,22,24) CH$LINK: INCHIKEY QAVDMLYEKOVQPL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014805.txt b/BAFG/MSBNK-BAFG-CSL23111014805.txt index 391876557f5..96967a941ec 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014805.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014805.txt @@ -13,6 +13,7 @@ CH$EXACT_MASS: 322.2045 CH$SMILES: O=C(NC1CCCCC1)N(Cc2ccccc2)Cc3ccccc3 CH$IUPAC: InChI=1S/C21H26N2O/c24-21(22-20-14-8-3-9-15-20)23(16-18-10-4-1-5-11-18)17-19-12-6-2-7-13-19/h1-2,4-7,10-13,20H,3,8-9,14-17H2,(H,22,24) CH$LINK: INCHIKEY QAVDMLYEKOVQPL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014806.txt b/BAFG/MSBNK-BAFG-CSL23111014806.txt index 60fe33cf3d8..106cfbceaf6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014806.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014806.txt @@ -13,6 +13,7 @@ CH$EXACT_MASS: 322.2045 CH$SMILES: O=C(NC1CCCCC1)N(Cc2ccccc2)Cc3ccccc3 CH$IUPAC: InChI=1S/C21H26N2O/c24-21(22-20-14-8-3-9-15-20)23(16-18-10-4-1-5-11-18)17-19-12-6-2-7-13-19/h1-2,4-7,10-13,20H,3,8-9,14-17H2,(H,22,24) CH$LINK: INCHIKEY QAVDMLYEKOVQPL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014807.txt b/BAFG/MSBNK-BAFG-CSL23111014807.txt index be29c87190d..23845ebad22 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014807.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014807.txt @@ -13,6 +13,7 @@ CH$EXACT_MASS: 322.2045 CH$SMILES: O=C(NC1CCCCC1)N(Cc2ccccc2)Cc3ccccc3 CH$IUPAC: InChI=1S/C21H26N2O/c24-21(22-20-14-8-3-9-15-20)23(16-18-10-4-1-5-11-18)17-19-12-6-2-7-13-19/h1-2,4-7,10-13,20H,3,8-9,14-17H2,(H,22,24) CH$LINK: INCHIKEY QAVDMLYEKOVQPL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014808.txt b/BAFG/MSBNK-BAFG-CSL23111014808.txt index 0a6866f8966..7d708684491 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014808.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014808.txt @@ -13,6 +13,7 @@ CH$EXACT_MASS: 322.2045 CH$SMILES: O=C(NC1CCCCC1)N(Cc2ccccc2)Cc3ccccc3 CH$IUPAC: InChI=1S/C21H26N2O/c24-21(22-20-14-8-3-9-15-20)23(16-18-10-4-1-5-11-18)17-19-12-6-2-7-13-19/h1-2,4-7,10-13,20H,3,8-9,14-17H2,(H,22,24) CH$LINK: INCHIKEY QAVDMLYEKOVQPL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014809.txt b/BAFG/MSBNK-BAFG-CSL23111014809.txt index f2ba1e4cdbf..ff0a34da269 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014809.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014809.txt @@ -13,6 +13,7 @@ CH$EXACT_MASS: 322.2045 CH$SMILES: O=C(NC1CCCCC1)N(Cc2ccccc2)Cc3ccccc3 CH$IUPAC: InChI=1S/C21H26N2O/c24-21(22-20-14-8-3-9-15-20)23(16-18-10-4-1-5-11-18)17-19-12-6-2-7-13-19/h1-2,4-7,10-13,20H,3,8-9,14-17H2,(H,22,24) CH$LINK: INCHIKEY QAVDMLYEKOVQPL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014810.txt b/BAFG/MSBNK-BAFG-CSL23111014810.txt index c1e217f75cb..43268a5d347 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014810.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014810.txt @@ -13,6 +13,7 @@ CH$EXACT_MASS: 322.2045 CH$SMILES: O=C(NC1CCCCC1)N(Cc2ccccc2)Cc3ccccc3 CH$IUPAC: InChI=1S/C21H26N2O/c24-21(22-20-14-8-3-9-15-20)23(16-18-10-4-1-5-11-18)17-19-12-6-2-7-13-19/h1-2,4-7,10-13,20H,3,8-9,14-17H2,(H,22,24) CH$LINK: INCHIKEY QAVDMLYEKOVQPL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014811.txt b/BAFG/MSBNK-BAFG-CSL23111014811.txt index ccc65601e7c..d8f88b66fe3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014811.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014811.txt @@ -13,6 +13,7 @@ CH$EXACT_MASS: 322.2045 CH$SMILES: O=C(NC1CCCCC1)N(Cc2ccccc2)Cc3ccccc3 CH$IUPAC: InChI=1S/C21H26N2O/c24-21(22-20-14-8-3-9-15-20)23(16-18-10-4-1-5-11-18)17-19-12-6-2-7-13-19/h1-2,4-7,10-13,20H,3,8-9,14-17H2,(H,22,24) CH$LINK: INCHIKEY QAVDMLYEKOVQPL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014812.txt b/BAFG/MSBNK-BAFG-CSL23111014812.txt index 1e8c0aa88c0..6b9534d847f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014812.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014812.txt @@ -13,6 +13,7 @@ CH$EXACT_MASS: 322.2045 CH$SMILES: O=C(NC1CCCCC1)N(Cc2ccccc2)Cc3ccccc3 CH$IUPAC: InChI=1S/C21H26N2O/c24-21(22-20-14-8-3-9-15-20)23(16-18-10-4-1-5-11-18)17-19-12-6-2-7-13-19/h1-2,4-7,10-13,20H,3,8-9,14-17H2,(H,22,24) CH$LINK: INCHIKEY QAVDMLYEKOVQPL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014813.txt b/BAFG/MSBNK-BAFG-CSL23111014813.txt index a82f2f96270..2bca64633f2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014813.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014813.txt @@ -13,6 +13,7 @@ CH$EXACT_MASS: 322.2045 CH$SMILES: O=C(NC1CCCCC1)N(Cc2ccccc2)Cc3ccccc3 CH$IUPAC: InChI=1S/C21H26N2O/c24-21(22-20-14-8-3-9-15-20)23(16-18-10-4-1-5-11-18)17-19-12-6-2-7-13-19/h1-2,4-7,10-13,20H,3,8-9,14-17H2,(H,22,24) CH$LINK: INCHIKEY QAVDMLYEKOVQPL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014814.txt b/BAFG/MSBNK-BAFG-CSL23111014814.txt index c2fe30d1a1f..3a66250e428 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014814.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014814.txt @@ -13,6 +13,7 @@ CH$EXACT_MASS: 322.2045 CH$SMILES: O=C(NC1CCCCC1)N(Cc2ccccc2)Cc3ccccc3 CH$IUPAC: InChI=1S/C21H26N2O/c24-21(22-20-14-8-3-9-15-20)23(16-18-10-4-1-5-11-18)17-19-12-6-2-7-13-19/h1-2,4-7,10-13,20H,3,8-9,14-17H2,(H,22,24) CH$LINK: INCHIKEY QAVDMLYEKOVQPL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014815.txt b/BAFG/MSBNK-BAFG-CSL23111014815.txt index cbb1b22e1fc..98cfe79c4db 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014815.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014815.txt @@ -13,6 +13,7 @@ CH$EXACT_MASS: 322.2045 CH$SMILES: O=C(NC1CCCCC1)N(Cc2ccccc2)Cc3ccccc3 CH$IUPAC: InChI=1S/C21H26N2O/c24-21(22-20-14-8-3-9-15-20)23(16-18-10-4-1-5-11-18)17-19-12-6-2-7-13-19/h1-2,4-7,10-13,20H,3,8-9,14-17H2,(H,22,24) CH$LINK: INCHIKEY QAVDMLYEKOVQPL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014816.txt b/BAFG/MSBNK-BAFG-CSL23111014816.txt index bcf8542e25e..3ec3c4cdb82 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014816.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014816.txt @@ -13,6 +13,7 @@ CH$EXACT_MASS: 322.2045 CH$SMILES: O=C(NC1CCCCC1)N(Cc2ccccc2)Cc3ccccc3 CH$IUPAC: InChI=1S/C21H26N2O/c24-21(22-20-14-8-3-9-15-20)23(16-18-10-4-1-5-11-18)17-19-12-6-2-7-13-19/h1-2,4-7,10-13,20H,3,8-9,14-17H2,(H,22,24) CH$LINK: INCHIKEY QAVDMLYEKOVQPL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014817.txt b/BAFG/MSBNK-BAFG-CSL23111014817.txt index 22105b2f47f..39c4bbe0e00 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014817.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014817.txt @@ -13,6 +13,7 @@ CH$EXACT_MASS: 322.2045 CH$SMILES: O=C(NC1CCCCC1)N(Cc2ccccc2)Cc3ccccc3 CH$IUPAC: InChI=1S/C21H26N2O/c24-21(22-20-14-8-3-9-15-20)23(16-18-10-4-1-5-11-18)17-19-12-6-2-7-13-19/h1-2,4-7,10-13,20H,3,8-9,14-17H2,(H,22,24) CH$LINK: INCHIKEY QAVDMLYEKOVQPL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014818.txt b/BAFG/MSBNK-BAFG-CSL23111014818.txt index de6269d792c..23cce027f33 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014818.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014818.txt @@ -13,6 +13,7 @@ CH$EXACT_MASS: 322.2045 CH$SMILES: O=C(NC1CCCCC1)N(Cc2ccccc2)Cc3ccccc3 CH$IUPAC: InChI=1S/C21H26N2O/c24-21(22-20-14-8-3-9-15-20)23(16-18-10-4-1-5-11-18)17-19-12-6-2-7-13-19/h1-2,4-7,10-13,20H,3,8-9,14-17H2,(H,22,24) CH$LINK: INCHIKEY QAVDMLYEKOVQPL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014819.txt b/BAFG/MSBNK-BAFG-CSL23111014819.txt index 12e7ea4b18c..08089da70e6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014819.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014819.txt @@ -13,6 +13,7 @@ CH$EXACT_MASS: 322.2045 CH$SMILES: O=C(NC1CCCCC1)N(Cc2ccccc2)Cc3ccccc3 CH$IUPAC: InChI=1S/C21H26N2O/c24-21(22-20-14-8-3-9-15-20)23(16-18-10-4-1-5-11-18)17-19-12-6-2-7-13-19/h1-2,4-7,10-13,20H,3,8-9,14-17H2,(H,22,24) CH$LINK: INCHIKEY QAVDMLYEKOVQPL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014820.txt b/BAFG/MSBNK-BAFG-CSL23111014820.txt index 505905f49dc..3dfd920a86d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014820.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014820.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(NC2=CC=CC=C12)(C)C CH$IUPAC: InChI=1S/C12H15N/c1-9-8-12(2,3)13-11-7-5-4-6-10(9)11/h4-8,13H,1-3H3 CH$LINK: CAS 147-47-7 CH$LINK: INCHIKEY ZNRLMGFXSPUZNR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000056; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Quinolones and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014821.txt b/BAFG/MSBNK-BAFG-CSL23111014821.txt index ac1ced3ccfa..6e5a3bd68dc 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014821.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014821.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(NC2=CC=CC=C12)(C)C CH$IUPAC: InChI=1S/C12H15N/c1-9-8-12(2,3)13-11-7-5-4-6-10(9)11/h4-8,13H,1-3H3 CH$LINK: CAS 147-47-7 CH$LINK: INCHIKEY ZNRLMGFXSPUZNR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000056; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Quinolones and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014822.txt b/BAFG/MSBNK-BAFG-CSL23111014822.txt index 4e9b0935228..c74514e2ad0 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014822.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014822.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(NC2=CC=CC=C12)(C)C CH$IUPAC: InChI=1S/C12H15N/c1-9-8-12(2,3)13-11-7-5-4-6-10(9)11/h4-8,13H,1-3H3 CH$LINK: CAS 147-47-7 CH$LINK: INCHIKEY ZNRLMGFXSPUZNR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000056; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Quinolones and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014823.txt b/BAFG/MSBNK-BAFG-CSL23111014823.txt index 1b433c9396e..33bb0c2eea5 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014823.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014823.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(NC2=CC=CC=C12)(C)C CH$IUPAC: InChI=1S/C12H15N/c1-9-8-12(2,3)13-11-7-5-4-6-10(9)11/h4-8,13H,1-3H3 CH$LINK: CAS 147-47-7 CH$LINK: INCHIKEY ZNRLMGFXSPUZNR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000056; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Quinolones and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014824.txt b/BAFG/MSBNK-BAFG-CSL23111014824.txt index df209a14118..8c20e013114 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014824.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014824.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(NC2=CC=CC=C12)(C)C CH$IUPAC: InChI=1S/C12H15N/c1-9-8-12(2,3)13-11-7-5-4-6-10(9)11/h4-8,13H,1-3H3 CH$LINK: CAS 147-47-7 CH$LINK: INCHIKEY ZNRLMGFXSPUZNR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000056; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Quinolones and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014825.txt b/BAFG/MSBNK-BAFG-CSL23111014825.txt index c2ee2282d46..145d9203234 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014825.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014825.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(NC2=CC=CC=C12)(C)C CH$IUPAC: InChI=1S/C12H15N/c1-9-8-12(2,3)13-11-7-5-4-6-10(9)11/h4-8,13H,1-3H3 CH$LINK: CAS 147-47-7 CH$LINK: INCHIKEY ZNRLMGFXSPUZNR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000056; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Quinolones and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014826.txt b/BAFG/MSBNK-BAFG-CSL23111014826.txt index 674e45c0337..527f82034a2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014826.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014826.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(NC2=CC=CC=C12)(C)C CH$IUPAC: InChI=1S/C12H15N/c1-9-8-12(2,3)13-11-7-5-4-6-10(9)11/h4-8,13H,1-3H3 CH$LINK: CAS 147-47-7 CH$LINK: INCHIKEY ZNRLMGFXSPUZNR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000056; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Quinolones and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014827.txt b/BAFG/MSBNK-BAFG-CSL23111014827.txt index b031a60f55b..381522eec00 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014827.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014827.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(NC2=CC=CC=C12)(C)C CH$IUPAC: InChI=1S/C12H15N/c1-9-8-12(2,3)13-11-7-5-4-6-10(9)11/h4-8,13H,1-3H3 CH$LINK: CAS 147-47-7 CH$LINK: INCHIKEY ZNRLMGFXSPUZNR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000056; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Quinolones and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014828.txt b/BAFG/MSBNK-BAFG-CSL23111014828.txt index 71c59af62a6..6f3bdf54d14 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014828.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014828.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(NC2=CC=CC=C12)(C)C CH$IUPAC: InChI=1S/C12H15N/c1-9-8-12(2,3)13-11-7-5-4-6-10(9)11/h4-8,13H,1-3H3 CH$LINK: CAS 147-47-7 CH$LINK: INCHIKEY ZNRLMGFXSPUZNR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000056; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Quinolones and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014829.txt b/BAFG/MSBNK-BAFG-CSL23111014829.txt index b4bf88e9294..dd4507cc9c2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014829.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014829.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(NC2=CC=CC=C12)(C)C CH$IUPAC: InChI=1S/C12H15N/c1-9-8-12(2,3)13-11-7-5-4-6-10(9)11/h4-8,13H,1-3H3 CH$LINK: CAS 147-47-7 CH$LINK: INCHIKEY ZNRLMGFXSPUZNR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000056; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Quinolones and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014830.txt b/BAFG/MSBNK-BAFG-CSL23111014830.txt index c30d4cea585..6579a3cc016 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014830.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014830.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(NC2=CC=CC=C12)(C)C CH$IUPAC: InChI=1S/C12H15N/c1-9-8-12(2,3)13-11-7-5-4-6-10(9)11/h4-8,13H,1-3H3 CH$LINK: CAS 147-47-7 CH$LINK: INCHIKEY ZNRLMGFXSPUZNR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000056; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Quinolones and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014831.txt b/BAFG/MSBNK-BAFG-CSL23111014831.txt index ca57c4291fb..d3bab5d15b3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014831.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014831.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(NC2=CC=CC=C12)(C)C CH$IUPAC: InChI=1S/C12H15N/c1-9-8-12(2,3)13-11-7-5-4-6-10(9)11/h4-8,13H,1-3H3 CH$LINK: CAS 147-47-7 CH$LINK: INCHIKEY ZNRLMGFXSPUZNR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000056; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Quinolones and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014832.txt b/BAFG/MSBNK-BAFG-CSL23111014832.txt index f601a32935d..c16d8b7cce5 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014832.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014832.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(NC2=CC=CC=C12)(C)C CH$IUPAC: InChI=1S/C12H15N/c1-9-8-12(2,3)13-11-7-5-4-6-10(9)11/h4-8,13H,1-3H3 CH$LINK: CAS 147-47-7 CH$LINK: INCHIKEY ZNRLMGFXSPUZNR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000056; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Quinolones and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014833.txt b/BAFG/MSBNK-BAFG-CSL23111014833.txt index 83b6e5a1a72..4b37c881fd1 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014833.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014833.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(NC2=CC=CC=C12)(C)C CH$IUPAC: InChI=1S/C12H15N/c1-9-8-12(2,3)13-11-7-5-4-6-10(9)11/h4-8,13H,1-3H3 CH$LINK: CAS 147-47-7 CH$LINK: INCHIKEY ZNRLMGFXSPUZNR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000056; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Quinolones and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014834.txt b/BAFG/MSBNK-BAFG-CSL23111014834.txt index a54e8c769f9..445591630f1 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014834.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014834.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(NC2=CC=CC=C12)(C)C CH$IUPAC: InChI=1S/C12H15N/c1-9-8-12(2,3)13-11-7-5-4-6-10(9)11/h4-8,13H,1-3H3 CH$LINK: CAS 147-47-7 CH$LINK: INCHIKEY ZNRLMGFXSPUZNR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000056; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Quinolones and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014835.txt b/BAFG/MSBNK-BAFG-CSL23111014835.txt index c0922e40e44..8c3a685f131 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014835.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014835.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(NC2=CC=CC=C12)(C)C CH$IUPAC: InChI=1S/C12H15N/c1-9-8-12(2,3)13-11-7-5-4-6-10(9)11/h4-8,13H,1-3H3 CH$LINK: CAS 147-47-7 CH$LINK: INCHIKEY ZNRLMGFXSPUZNR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000056; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Quinolones and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014836.txt b/BAFG/MSBNK-BAFG-CSL23111014836.txt index 81f922bdf9d..1d949b02c97 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014836.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014836.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)N=C(S2)S(=O)(=O)O CH$IUPAC: InChI=1S/C7H5NO3S2/c9-13(10,11)7-8-5-3-1-2-4-6(5)12-7/h1-4H,(H,9,10,11) CH$LINK: CAS 941-57-1 CH$LINK: INCHIKEY ZCXGMSGCBDSEOY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014837.txt b/BAFG/MSBNK-BAFG-CSL23111014837.txt index 56697a588e8..70401171747 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014837.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014837.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)N=C(S2)S(=O)(=O)O CH$IUPAC: InChI=1S/C7H5NO3S2/c9-13(10,11)7-8-5-3-1-2-4-6(5)12-7/h1-4H,(H,9,10,11) CH$LINK: CAS 941-57-1 CH$LINK: INCHIKEY ZCXGMSGCBDSEOY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014838.txt b/BAFG/MSBNK-BAFG-CSL23111014838.txt index 09484236fbe..36086031fc6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014838.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014838.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)N=C(S2)S(=O)(=O)O CH$IUPAC: InChI=1S/C7H5NO3S2/c9-13(10,11)7-8-5-3-1-2-4-6(5)12-7/h1-4H,(H,9,10,11) CH$LINK: CAS 941-57-1 CH$LINK: INCHIKEY ZCXGMSGCBDSEOY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014839.txt b/BAFG/MSBNK-BAFG-CSL23111014839.txt index 23982d8e953..1367c59cd00 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014839.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014839.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)N=C(S2)S(=O)(=O)O CH$IUPAC: InChI=1S/C7H5NO3S2/c9-13(10,11)7-8-5-3-1-2-4-6(5)12-7/h1-4H,(H,9,10,11) CH$LINK: CAS 941-57-1 CH$LINK: INCHIKEY ZCXGMSGCBDSEOY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014840.txt b/BAFG/MSBNK-BAFG-CSL23111014840.txt index 49091d7a918..8ff3f554030 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014840.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014840.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)N=C(S2)S(=O)(=O)O CH$IUPAC: InChI=1S/C7H5NO3S2/c9-13(10,11)7-8-5-3-1-2-4-6(5)12-7/h1-4H,(H,9,10,11) CH$LINK: CAS 941-57-1 CH$LINK: INCHIKEY ZCXGMSGCBDSEOY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014841.txt b/BAFG/MSBNK-BAFG-CSL23111014841.txt index 4a5c333275c..fae3f08cded 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014841.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014841.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)N=C(S2)S(=O)(=O)O CH$IUPAC: InChI=1S/C7H5NO3S2/c9-13(10,11)7-8-5-3-1-2-4-6(5)12-7/h1-4H,(H,9,10,11) CH$LINK: CAS 941-57-1 CH$LINK: INCHIKEY ZCXGMSGCBDSEOY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014842.txt b/BAFG/MSBNK-BAFG-CSL23111014842.txt index a8ff968463e..ca454d7ff4b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014842.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014842.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)N=C(S2)S(=O)(=O)O CH$IUPAC: InChI=1S/C7H5NO3S2/c9-13(10,11)7-8-5-3-1-2-4-6(5)12-7/h1-4H,(H,9,10,11) CH$LINK: CAS 941-57-1 CH$LINK: INCHIKEY ZCXGMSGCBDSEOY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014843.txt b/BAFG/MSBNK-BAFG-CSL23111014843.txt index b5d998fe6dd..082de79364a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014843.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014843.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)N=C(S2)S(=O)(=O)O CH$IUPAC: InChI=1S/C7H5NO3S2/c9-13(10,11)7-8-5-3-1-2-4-6(5)12-7/h1-4H,(H,9,10,11) CH$LINK: CAS 941-57-1 CH$LINK: INCHIKEY ZCXGMSGCBDSEOY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014844.txt b/BAFG/MSBNK-BAFG-CSL23111014844.txt index fb021e9e4c9..6f0042b519f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014844.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014844.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1(CC(CC(N1CCO)(C)C)O)C CH$IUPAC: InChI=1S/C11H23NO2/c1-10(2)7-9(14)8-11(3,4)12(10)5-6-13/h9,13-14H,5-8H2,1-4H3 CH$LINK: CAS 52722-86-8 CH$LINK: INCHIKEY STEYNUVPFMIUOY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000195; Organic compounds; Organoheterocyclic compounds; Piperidines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014845.txt b/BAFG/MSBNK-BAFG-CSL23111014845.txt index 0a4c081669e..8ab8bd96cd9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014845.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014845.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1(CC(CC(N1CCO)(C)C)O)C CH$IUPAC: InChI=1S/C11H23NO2/c1-10(2)7-9(14)8-11(3,4)12(10)5-6-13/h9,13-14H,5-8H2,1-4H3 CH$LINK: CAS 52722-86-8 CH$LINK: INCHIKEY STEYNUVPFMIUOY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000195; Organic compounds; Organoheterocyclic compounds; Piperidines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014846.txt b/BAFG/MSBNK-BAFG-CSL23111014846.txt index dead482c444..59dcbb71c74 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014846.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014846.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1(CC(CC(N1CCO)(C)C)O)C CH$IUPAC: InChI=1S/C11H23NO2/c1-10(2)7-9(14)8-11(3,4)12(10)5-6-13/h9,13-14H,5-8H2,1-4H3 CH$LINK: CAS 52722-86-8 CH$LINK: INCHIKEY STEYNUVPFMIUOY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000195; Organic compounds; Organoheterocyclic compounds; Piperidines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014847.txt b/BAFG/MSBNK-BAFG-CSL23111014847.txt index e45ab145ea2..396a1242a68 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014847.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014847.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1(CC(CC(N1CCO)(C)C)O)C CH$IUPAC: InChI=1S/C11H23NO2/c1-10(2)7-9(14)8-11(3,4)12(10)5-6-13/h9,13-14H,5-8H2,1-4H3 CH$LINK: CAS 52722-86-8 CH$LINK: INCHIKEY STEYNUVPFMIUOY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000195; Organic compounds; Organoheterocyclic compounds; Piperidines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014848.txt b/BAFG/MSBNK-BAFG-CSL23111014848.txt index 67f4abd080e..0315b949e3f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014848.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014848.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1(CC(CC(N1CCO)(C)C)O)C CH$IUPAC: InChI=1S/C11H23NO2/c1-10(2)7-9(14)8-11(3,4)12(10)5-6-13/h9,13-14H,5-8H2,1-4H3 CH$LINK: CAS 52722-86-8 CH$LINK: INCHIKEY STEYNUVPFMIUOY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000195; Organic compounds; Organoheterocyclic compounds; Piperidines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014849.txt b/BAFG/MSBNK-BAFG-CSL23111014849.txt index bd6aaf0e184..5704b88e97b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014849.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014849.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1(CC(CC(N1CCO)(C)C)O)C CH$IUPAC: InChI=1S/C11H23NO2/c1-10(2)7-9(14)8-11(3,4)12(10)5-6-13/h9,13-14H,5-8H2,1-4H3 CH$LINK: CAS 52722-86-8 CH$LINK: INCHIKEY STEYNUVPFMIUOY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000195; Organic compounds; Organoheterocyclic compounds; Piperidines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014850.txt b/BAFG/MSBNK-BAFG-CSL23111014850.txt index 040a8b287ec..7a6a31a2f07 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014850.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014850.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1(CC(CC(N1CCO)(C)C)O)C CH$IUPAC: InChI=1S/C11H23NO2/c1-10(2)7-9(14)8-11(3,4)12(10)5-6-13/h9,13-14H,5-8H2,1-4H3 CH$LINK: CAS 52722-86-8 CH$LINK: INCHIKEY STEYNUVPFMIUOY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000195; Organic compounds; Organoheterocyclic compounds; Piperidines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014851.txt b/BAFG/MSBNK-BAFG-CSL23111014851.txt index 2d899da4ce5..bf013a71e65 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014851.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014851.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1(CC(CC(N1CCO)(C)C)O)C CH$IUPAC: InChI=1S/C11H23NO2/c1-10(2)7-9(14)8-11(3,4)12(10)5-6-13/h9,13-14H,5-8H2,1-4H3 CH$LINK: CAS 52722-86-8 CH$LINK: INCHIKEY STEYNUVPFMIUOY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000195; Organic compounds; Organoheterocyclic compounds; Piperidines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014852.txt b/BAFG/MSBNK-BAFG-CSL23111014852.txt index 9316a2b470a..263a729be81 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014852.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014852.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1(CC(CC(N1CCO)(C)C)O)C CH$IUPAC: InChI=1S/C11H23NO2/c1-10(2)7-9(14)8-11(3,4)12(10)5-6-13/h9,13-14H,5-8H2,1-4H3 CH$LINK: CAS 52722-86-8 CH$LINK: INCHIKEY STEYNUVPFMIUOY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000195; Organic compounds; Organoheterocyclic compounds; Piperidines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014853.txt b/BAFG/MSBNK-BAFG-CSL23111014853.txt index c3f0948d0ec..974a1d7ab2d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014853.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014853.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1(CC(CC(N1CCO)(C)C)O)C CH$IUPAC: InChI=1S/C11H23NO2/c1-10(2)7-9(14)8-11(3,4)12(10)5-6-13/h9,13-14H,5-8H2,1-4H3 CH$LINK: CAS 52722-86-8 CH$LINK: INCHIKEY STEYNUVPFMIUOY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000195; Organic compounds; Organoheterocyclic compounds; Piperidines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014854.txt b/BAFG/MSBNK-BAFG-CSL23111014854.txt index d36d786605b..6607bcc98af 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014854.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014854.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1(CC(CC(N1CCO)(C)C)O)C CH$IUPAC: InChI=1S/C11H23NO2/c1-10(2)7-9(14)8-11(3,4)12(10)5-6-13/h9,13-14H,5-8H2,1-4H3 CH$LINK: CAS 52722-86-8 CH$LINK: INCHIKEY STEYNUVPFMIUOY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000195; Organic compounds; Organoheterocyclic compounds; Piperidines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014855.txt b/BAFG/MSBNK-BAFG-CSL23111014855.txt index d1c596ff533..1aa696f38ba 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014855.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014855.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1(CC(CC(N1CCO)(C)C)O)C CH$IUPAC: InChI=1S/C11H23NO2/c1-10(2)7-9(14)8-11(3,4)12(10)5-6-13/h9,13-14H,5-8H2,1-4H3 CH$LINK: CAS 52722-86-8 CH$LINK: INCHIKEY STEYNUVPFMIUOY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000195; Organic compounds; Organoheterocyclic compounds; Piperidines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014856.txt b/BAFG/MSBNK-BAFG-CSL23111014856.txt index 000e77681f2..ebc95117703 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014856.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014856.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1(CC(CC(N1CCO)(C)C)O)C CH$IUPAC: InChI=1S/C11H23NO2/c1-10(2)7-9(14)8-11(3,4)12(10)5-6-13/h9,13-14H,5-8H2,1-4H3 CH$LINK: CAS 52722-86-8 CH$LINK: INCHIKEY STEYNUVPFMIUOY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000195; Organic compounds; Organoheterocyclic compounds; Piperidines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014857.txt b/BAFG/MSBNK-BAFG-CSL23111014857.txt index a81310cccbc..5864efe75be 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014857.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014857.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1(CC(CC(N1CCO)(C)C)O)C CH$IUPAC: InChI=1S/C11H23NO2/c1-10(2)7-9(14)8-11(3,4)12(10)5-6-13/h9,13-14H,5-8H2,1-4H3 CH$LINK: CAS 52722-86-8 CH$LINK: INCHIKEY STEYNUVPFMIUOY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000195; Organic compounds; Organoheterocyclic compounds; Piperidines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014858.txt b/BAFG/MSBNK-BAFG-CSL23111014858.txt index 1a30aff9de6..02ae00b551a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014858.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014858.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)CNCC2=CC=CC=C2 CH$IUPAC: InChI=1S/C14H15N/c1-3-7-13(8-4-1)11-15-12-14-9-5-2-6-10-14/h1-10,15H,11-12H2 CH$LINK: CAS 103-49-1 CH$LINK: INCHIKEY BWLUMTFWVZZZND-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014859.txt b/BAFG/MSBNK-BAFG-CSL23111014859.txt index 84ff6bb117e..e8b53d05435 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014859.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014859.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)CNCC2=CC=CC=C2 CH$IUPAC: InChI=1S/C14H15N/c1-3-7-13(8-4-1)11-15-12-14-9-5-2-6-10-14/h1-10,15H,11-12H2 CH$LINK: CAS 103-49-1 CH$LINK: INCHIKEY BWLUMTFWVZZZND-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014860.txt b/BAFG/MSBNK-BAFG-CSL23111014860.txt index 513f71e29eb..a9209f15448 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014860.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014860.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)CNCC2=CC=CC=C2 CH$IUPAC: InChI=1S/C14H15N/c1-3-7-13(8-4-1)11-15-12-14-9-5-2-6-10-14/h1-10,15H,11-12H2 CH$LINK: CAS 103-49-1 CH$LINK: INCHIKEY BWLUMTFWVZZZND-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014861.txt b/BAFG/MSBNK-BAFG-CSL23111014861.txt index eda89cff5db..fef533aefbe 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014861.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014861.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)CNCC2=CC=CC=C2 CH$IUPAC: InChI=1S/C14H15N/c1-3-7-13(8-4-1)11-15-12-14-9-5-2-6-10-14/h1-10,15H,11-12H2 CH$LINK: CAS 103-49-1 CH$LINK: INCHIKEY BWLUMTFWVZZZND-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014862.txt b/BAFG/MSBNK-BAFG-CSL23111014862.txt index 1775fd033ae..16919e9a6e2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014862.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014862.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)CNCC2=CC=CC=C2 CH$IUPAC: InChI=1S/C14H15N/c1-3-7-13(8-4-1)11-15-12-14-9-5-2-6-10-14/h1-10,15H,11-12H2 CH$LINK: CAS 103-49-1 CH$LINK: INCHIKEY BWLUMTFWVZZZND-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014863.txt b/BAFG/MSBNK-BAFG-CSL23111014863.txt index a20597d0a92..82f5ddee6e5 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014863.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014863.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)CNCC2=CC=CC=C2 CH$IUPAC: InChI=1S/C14H15N/c1-3-7-13(8-4-1)11-15-12-14-9-5-2-6-10-14/h1-10,15H,11-12H2 CH$LINK: CAS 103-49-1 CH$LINK: INCHIKEY BWLUMTFWVZZZND-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014864.txt b/BAFG/MSBNK-BAFG-CSL23111014864.txt index 4a28cee89bd..5d8493b5e4f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014864.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014864.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)CNCC2=CC=CC=C2 CH$IUPAC: InChI=1S/C14H15N/c1-3-7-13(8-4-1)11-15-12-14-9-5-2-6-10-14/h1-10,15H,11-12H2 CH$LINK: CAS 103-49-1 CH$LINK: INCHIKEY BWLUMTFWVZZZND-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014865.txt b/BAFG/MSBNK-BAFG-CSL23111014865.txt index 48684fa426e..fcb47cb8d08 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014865.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014865.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)CNCC2=CC=CC=C2 CH$IUPAC: InChI=1S/C14H15N/c1-3-7-13(8-4-1)11-15-12-14-9-5-2-6-10-14/h1-10,15H,11-12H2 CH$LINK: CAS 103-49-1 CH$LINK: INCHIKEY BWLUMTFWVZZZND-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014866.txt b/BAFG/MSBNK-BAFG-CSL23111014866.txt index e54fc2bcf25..f87db99d3ef 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014866.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014866.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)CNCC2=CC=CC=C2 CH$IUPAC: InChI=1S/C14H15N/c1-3-7-13(8-4-1)11-15-12-14-9-5-2-6-10-14/h1-10,15H,11-12H2 CH$LINK: CAS 103-49-1 CH$LINK: INCHIKEY BWLUMTFWVZZZND-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014867.txt b/BAFG/MSBNK-BAFG-CSL23111014867.txt index 3d93893d471..3fdd9421ee4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014867.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014867.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)CNCC2=CC=CC=C2 CH$IUPAC: InChI=1S/C14H15N/c1-3-7-13(8-4-1)11-15-12-14-9-5-2-6-10-14/h1-10,15H,11-12H2 CH$LINK: CAS 103-49-1 CH$LINK: INCHIKEY BWLUMTFWVZZZND-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014868.txt b/BAFG/MSBNK-BAFG-CSL23111014868.txt index 1e0c27e64bb..64021c1070f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014868.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014868.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)CNCC2=CC=CC=C2 CH$IUPAC: InChI=1S/C14H15N/c1-3-7-13(8-4-1)11-15-12-14-9-5-2-6-10-14/h1-10,15H,11-12H2 CH$LINK: CAS 103-49-1 CH$LINK: INCHIKEY BWLUMTFWVZZZND-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014869.txt b/BAFG/MSBNK-BAFG-CSL23111014869.txt index 64a2ccdc5d5..fd74e30d3fc 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014869.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014869.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)CNCC2=CC=CC=C2 CH$IUPAC: InChI=1S/C14H15N/c1-3-7-13(8-4-1)11-15-12-14-9-5-2-6-10-14/h1-10,15H,11-12H2 CH$LINK: CAS 103-49-1 CH$LINK: INCHIKEY BWLUMTFWVZZZND-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014870.txt b/BAFG/MSBNK-BAFG-CSL23111014870.txt index 9e8d26d83e8..a0edf567835 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014870.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014870.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)CNCC2=CC=CC=C2 CH$IUPAC: InChI=1S/C14H15N/c1-3-7-13(8-4-1)11-15-12-14-9-5-2-6-10-14/h1-10,15H,11-12H2 CH$LINK: CAS 103-49-1 CH$LINK: INCHIKEY BWLUMTFWVZZZND-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014871.txt b/BAFG/MSBNK-BAFG-CSL23111014871.txt index 84a32ca7e0e..4356e3a3db0 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014871.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014871.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)CNCC2=CC=CC=C2 CH$IUPAC: InChI=1S/C14H15N/c1-3-7-13(8-4-1)11-15-12-14-9-5-2-6-10-14/h1-10,15H,11-12H2 CH$LINK: CAS 103-49-1 CH$LINK: INCHIKEY BWLUMTFWVZZZND-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014872.txt b/BAFG/MSBNK-BAFG-CSL23111014872.txt index 2f9da67c3e4..03e84729ebb 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014872.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014872.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)CNCC2=CC=CC=C2 CH$IUPAC: InChI=1S/C14H15N/c1-3-7-13(8-4-1)11-15-12-14-9-5-2-6-10-14/h1-10,15H,11-12H2 CH$LINK: CAS 103-49-1 CH$LINK: INCHIKEY BWLUMTFWVZZZND-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014873.txt b/BAFG/MSBNK-BAFG-CSL23111014873.txt index f5fbf3c47bc..ae0b800fc36 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014873.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014873.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)CNCC2=CC=CC=C2 CH$IUPAC: InChI=1S/C14H15N/c1-3-7-13(8-4-1)11-15-12-14-9-5-2-6-10-14/h1-10,15H,11-12H2 CH$LINK: CAS 103-49-1 CH$LINK: INCHIKEY BWLUMTFWVZZZND-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014874.txt b/BAFG/MSBNK-BAFG-CSL23111014874.txt index 22626056b9c..ad7c6243ea3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014874.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014874.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=CC2=C(C=C1)N=C(C=C2)C CH$IUPAC: InChI=1S/C11H11N/c1-8-3-6-11-10(7-8)5-4-9(2)12-11/h3-7H,1-2H3 CH$LINK: CAS 877-43-0 CH$LINK: INCHIKEY JJPSZKIOGBRMHK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001253; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014875.txt b/BAFG/MSBNK-BAFG-CSL23111014875.txt index 9ef418c3c1a..67e1e4e979d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014875.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014875.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=CC2=C(C=C1)N=C(C=C2)C CH$IUPAC: InChI=1S/C11H11N/c1-8-3-6-11-10(7-8)5-4-9(2)12-11/h3-7H,1-2H3 CH$LINK: CAS 877-43-0 CH$LINK: INCHIKEY JJPSZKIOGBRMHK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001253; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014876.txt b/BAFG/MSBNK-BAFG-CSL23111014876.txt index 7e2cd54efaf..a524ce4da59 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014876.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014876.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=CC2=C(C=C1)N=C(C=C2)C CH$IUPAC: InChI=1S/C11H11N/c1-8-3-6-11-10(7-8)5-4-9(2)12-11/h3-7H,1-2H3 CH$LINK: CAS 877-43-0 CH$LINK: INCHIKEY JJPSZKIOGBRMHK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001253; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014877.txt b/BAFG/MSBNK-BAFG-CSL23111014877.txt index 1b3d827ca96..93b52772b5b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014877.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014877.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=CC2=C(C=C1)N=C(C=C2)C CH$IUPAC: InChI=1S/C11H11N/c1-8-3-6-11-10(7-8)5-4-9(2)12-11/h3-7H,1-2H3 CH$LINK: CAS 877-43-0 CH$LINK: INCHIKEY JJPSZKIOGBRMHK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001253; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014878.txt b/BAFG/MSBNK-BAFG-CSL23111014878.txt index 7927ae73409..3826b324bf7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014878.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014878.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=CC2=C(C=C1)N=C(C=C2)C CH$IUPAC: InChI=1S/C11H11N/c1-8-3-6-11-10(7-8)5-4-9(2)12-11/h3-7H,1-2H3 CH$LINK: CAS 877-43-0 CH$LINK: INCHIKEY JJPSZKIOGBRMHK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001253; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014879.txt b/BAFG/MSBNK-BAFG-CSL23111014879.txt index 441d519ec36..59b699afbfb 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014879.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014879.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=CC2=C(C=C1)N=C(C=C2)C CH$IUPAC: InChI=1S/C11H11N/c1-8-3-6-11-10(7-8)5-4-9(2)12-11/h3-7H,1-2H3 CH$LINK: CAS 877-43-0 CH$LINK: INCHIKEY JJPSZKIOGBRMHK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001253; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014880.txt b/BAFG/MSBNK-BAFG-CSL23111014880.txt index 7b1ee9c7c9a..e97dd6abc7f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014880.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014880.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=CC2=C(C=C1)N=C(C=C2)C CH$IUPAC: InChI=1S/C11H11N/c1-8-3-6-11-10(7-8)5-4-9(2)12-11/h3-7H,1-2H3 CH$LINK: CAS 877-43-0 CH$LINK: INCHIKEY JJPSZKIOGBRMHK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001253; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014881.txt b/BAFG/MSBNK-BAFG-CSL23111014881.txt index 9e835b6c4b7..7239d264ff7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014881.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014881.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=CC2=C(C=C1)N=C(C=C2)C CH$IUPAC: InChI=1S/C11H11N/c1-8-3-6-11-10(7-8)5-4-9(2)12-11/h3-7H,1-2H3 CH$LINK: CAS 877-43-0 CH$LINK: INCHIKEY JJPSZKIOGBRMHK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001253; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014882.txt b/BAFG/MSBNK-BAFG-CSL23111014882.txt index 6f880e81508..6cf66497be6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014882.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014882.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=CC2=C(C=C1)N=C(C=C2)C CH$IUPAC: InChI=1S/C11H11N/c1-8-3-6-11-10(7-8)5-4-9(2)12-11/h3-7H,1-2H3 CH$LINK: CAS 877-43-0 CH$LINK: INCHIKEY JJPSZKIOGBRMHK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001253; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014883.txt b/BAFG/MSBNK-BAFG-CSL23111014883.txt index 9c36ffe789d..4bd29810d98 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014883.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014883.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=CC2=C(C=C1)N=C(C=C2)C CH$IUPAC: InChI=1S/C11H11N/c1-8-3-6-11-10(7-8)5-4-9(2)12-11/h3-7H,1-2H3 CH$LINK: CAS 877-43-0 CH$LINK: INCHIKEY JJPSZKIOGBRMHK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001253; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014884.txt b/BAFG/MSBNK-BAFG-CSL23111014884.txt index da03af074c8..61f98cf87fd 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014884.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014884.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=CC2=C(C=C1)N=C(C=C2)C CH$IUPAC: InChI=1S/C11H11N/c1-8-3-6-11-10(7-8)5-4-9(2)12-11/h3-7H,1-2H3 CH$LINK: CAS 877-43-0 CH$LINK: INCHIKEY JJPSZKIOGBRMHK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001253; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014885.txt b/BAFG/MSBNK-BAFG-CSL23111014885.txt index 290b292b086..6e900ebb060 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014885.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014885.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=CC2=C(C=C1)N=C(C=C2)C CH$IUPAC: InChI=1S/C11H11N/c1-8-3-6-11-10(7-8)5-4-9(2)12-11/h3-7H,1-2H3 CH$LINK: CAS 877-43-0 CH$LINK: INCHIKEY JJPSZKIOGBRMHK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001253; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014886.txt b/BAFG/MSBNK-BAFG-CSL23111014886.txt index 68512048c0d..56fff1987b8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014886.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014886.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=CC2=C(C=C1)N=C(C=C2)C CH$IUPAC: InChI=1S/C11H11N/c1-8-3-6-11-10(7-8)5-4-9(2)12-11/h3-7H,1-2H3 CH$LINK: CAS 877-43-0 CH$LINK: INCHIKEY JJPSZKIOGBRMHK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001253; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014887.txt b/BAFG/MSBNK-BAFG-CSL23111014887.txt index b72d81593fa..3706162b262 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014887.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014887.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=CC2=C(C=C1)N=C(C=C2)C CH$IUPAC: InChI=1S/C11H11N/c1-8-3-6-11-10(7-8)5-4-9(2)12-11/h3-7H,1-2H3 CH$LINK: CAS 877-43-0 CH$LINK: INCHIKEY JJPSZKIOGBRMHK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001253; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014888.txt b/BAFG/MSBNK-BAFG-CSL23111014888.txt index 500a9276a1b..5f0c0939106 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014888.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014888.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=CC2=C(C=C1)N=C(C=C2)C CH$IUPAC: InChI=1S/C11H11N/c1-8-3-6-11-10(7-8)5-4-9(2)12-11/h3-7H,1-2H3 CH$LINK: CAS 877-43-0 CH$LINK: INCHIKEY JJPSZKIOGBRMHK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001253; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014889.txt b/BAFG/MSBNK-BAFG-CSL23111014889.txt index 2a3edeb623d..467a2c5bb69 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014889.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014889.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=CC2=C(C=C1)N=C(C=C2)C CH$IUPAC: InChI=1S/C11H11N/c1-8-3-6-11-10(7-8)5-4-9(2)12-11/h3-7H,1-2H3 CH$LINK: CAS 877-43-0 CH$LINK: INCHIKEY JJPSZKIOGBRMHK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001253; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014890.txt b/BAFG/MSBNK-BAFG-CSL23111014890.txt index e39ff7d4390..22c9ed789df 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014890.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014890.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCC(=O)N(C)C CH$IUPAC: InChI=1S/C12H25NO/c1-4-5-6-7-8-9-10-11-12(14)13(2)3/h4-11H2,1-3H3 CH$LINK: CAS 14433-76-2 CH$LINK: INCHIKEY HNXNKTMIVROLTK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000331; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty amides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014891.txt b/BAFG/MSBNK-BAFG-CSL23111014891.txt index 644d72f14a3..dfb232a6504 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014891.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014891.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCC(=O)N(C)C CH$IUPAC: InChI=1S/C12H25NO/c1-4-5-6-7-8-9-10-11-12(14)13(2)3/h4-11H2,1-3H3 CH$LINK: CAS 14433-76-2 CH$LINK: INCHIKEY HNXNKTMIVROLTK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000331; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty amides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014892.txt b/BAFG/MSBNK-BAFG-CSL23111014892.txt index f80801152cb..bbc2d54db30 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014892.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014892.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCC(=O)N(C)C CH$IUPAC: InChI=1S/C12H25NO/c1-4-5-6-7-8-9-10-11-12(14)13(2)3/h4-11H2,1-3H3 CH$LINK: CAS 14433-76-2 CH$LINK: INCHIKEY HNXNKTMIVROLTK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000331; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty amides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014893.txt b/BAFG/MSBNK-BAFG-CSL23111014893.txt index 816d0794190..21a1da950ed 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014893.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014893.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCC(=O)N(C)C CH$IUPAC: InChI=1S/C12H25NO/c1-4-5-6-7-8-9-10-11-12(14)13(2)3/h4-11H2,1-3H3 CH$LINK: CAS 14433-76-2 CH$LINK: INCHIKEY HNXNKTMIVROLTK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000331; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty amides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014894.txt b/BAFG/MSBNK-BAFG-CSL23111014894.txt index 496fdf24310..d734fdf406b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014894.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014894.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCC(=O)N(C)C CH$IUPAC: InChI=1S/C12H25NO/c1-4-5-6-7-8-9-10-11-12(14)13(2)3/h4-11H2,1-3H3 CH$LINK: CAS 14433-76-2 CH$LINK: INCHIKEY HNXNKTMIVROLTK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000331; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty amides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014895.txt b/BAFG/MSBNK-BAFG-CSL23111014895.txt index 4f4af1e98c5..1df7b752aa5 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014895.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014895.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCC(=O)N(C)C CH$IUPAC: InChI=1S/C12H25NO/c1-4-5-6-7-8-9-10-11-12(14)13(2)3/h4-11H2,1-3H3 CH$LINK: CAS 14433-76-2 CH$LINK: INCHIKEY HNXNKTMIVROLTK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000331; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty amides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014896.txt b/BAFG/MSBNK-BAFG-CSL23111014896.txt index eed52a8f16a..615127bfe7e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014896.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014896.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCC(=O)N(C)C CH$IUPAC: InChI=1S/C12H25NO/c1-4-5-6-7-8-9-10-11-12(14)13(2)3/h4-11H2,1-3H3 CH$LINK: CAS 14433-76-2 CH$LINK: INCHIKEY HNXNKTMIVROLTK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000331; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty amides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014897.txt b/BAFG/MSBNK-BAFG-CSL23111014897.txt index 3b768bb49cf..2de4256eda5 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014897.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014897.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCC(=O)N(C)C CH$IUPAC: InChI=1S/C12H25NO/c1-4-5-6-7-8-9-10-11-12(14)13(2)3/h4-11H2,1-3H3 CH$LINK: CAS 14433-76-2 CH$LINK: INCHIKEY HNXNKTMIVROLTK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000331; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty amides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014898.txt b/BAFG/MSBNK-BAFG-CSL23111014898.txt index 5c4557d1d69..ba1518faf59 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014898.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014898.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCC(=O)N(C)C CH$IUPAC: InChI=1S/C12H25NO/c1-4-5-6-7-8-9-10-11-12(14)13(2)3/h4-11H2,1-3H3 CH$LINK: CAS 14433-76-2 CH$LINK: INCHIKEY HNXNKTMIVROLTK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000331; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty amides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014899.txt b/BAFG/MSBNK-BAFG-CSL23111014899.txt index 3c33d21c212..92872408320 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014899.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014899.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCC(=O)N(C)C CH$IUPAC: InChI=1S/C12H25NO/c1-4-5-6-7-8-9-10-11-12(14)13(2)3/h4-11H2,1-3H3 CH$LINK: CAS 14433-76-2 CH$LINK: INCHIKEY HNXNKTMIVROLTK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000331; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty amides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014900.txt b/BAFG/MSBNK-BAFG-CSL23111014900.txt index 734245ddc33..33fd86060ae 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014900.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014900.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCC(=O)N(C)C CH$IUPAC: InChI=1S/C12H25NO/c1-4-5-6-7-8-9-10-11-12(14)13(2)3/h4-11H2,1-3H3 CH$LINK: CAS 14433-76-2 CH$LINK: INCHIKEY HNXNKTMIVROLTK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000331; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty amides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014901.txt b/BAFG/MSBNK-BAFG-CSL23111014901.txt index dfe7b91a754..ca3c5c68dab 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014901.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014901.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCC(=O)N(C)C CH$IUPAC: InChI=1S/C12H25NO/c1-4-5-6-7-8-9-10-11-12(14)13(2)3/h4-11H2,1-3H3 CH$LINK: CAS 14433-76-2 CH$LINK: INCHIKEY HNXNKTMIVROLTK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000331; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty amides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014902.txt b/BAFG/MSBNK-BAFG-CSL23111014902.txt index 398609ec801..1c5f5e2992c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014902.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014902.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCC(=O)N(C)C CH$IUPAC: InChI=1S/C12H25NO/c1-4-5-6-7-8-9-10-11-12(14)13(2)3/h4-11H2,1-3H3 CH$LINK: CAS 14433-76-2 CH$LINK: INCHIKEY HNXNKTMIVROLTK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000331; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty amides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014903.txt b/BAFG/MSBNK-BAFG-CSL23111014903.txt index 2d1c3de6593..d2b50cfc800 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014903.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014903.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCC(=O)N(C)C CH$IUPAC: InChI=1S/C12H25NO/c1-4-5-6-7-8-9-10-11-12(14)13(2)3/h4-11H2,1-3H3 CH$LINK: CAS 14433-76-2 CH$LINK: INCHIKEY HNXNKTMIVROLTK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000331; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty amides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014904.txt b/BAFG/MSBNK-BAFG-CSL23111014904.txt index aa606f8f61b..156126d8d91 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014904.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014904.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCC(=O)N(C)C CH$IUPAC: InChI=1S/C12H25NO/c1-4-5-6-7-8-9-10-11-12(14)13(2)3/h4-11H2,1-3H3 CH$LINK: CAS 14433-76-2 CH$LINK: INCHIKEY HNXNKTMIVROLTK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000331; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty amides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014905.txt b/BAFG/MSBNK-BAFG-CSL23111014905.txt index 1bffd675cc5..383b389dd70 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014905.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014905.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCC(=O)N(C)C CH$IUPAC: InChI=1S/C12H25NO/c1-4-5-6-7-8-9-10-11-12(14)13(2)3/h4-11H2,1-3H3 CH$LINK: CAS 14433-76-2 CH$LINK: INCHIKEY HNXNKTMIVROLTK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000331; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty amides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014906.txt b/BAFG/MSBNK-BAFG-CSL23111014906.txt index 25ff82f87a7..0b9d4956817 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014906.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014906.txt @@ -14,6 +14,7 @@ CH$SMILES: C1CCC(CC1)NC(=O)NCC2=CC=CC=C2 CH$IUPAC: InChI=1S/C14H20N2O/c17-14(16-13-9-5-2-6-10-13)15-11-12-7-3-1-4-8-12/h1,3-4,7-8,13H,2,5-6,9-11H2,(H2,15,16,17) CH$LINK: CAS 25855-24-7 CH$LINK: INCHIKEY OOAFBZIRZNUNQV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014907.txt b/BAFG/MSBNK-BAFG-CSL23111014907.txt index 9cf2e8ceedd..5a7e8906305 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014907.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014907.txt @@ -14,6 +14,7 @@ CH$SMILES: C1CCC(CC1)NC(=O)NCC2=CC=CC=C2 CH$IUPAC: InChI=1S/C14H20N2O/c17-14(16-13-9-5-2-6-10-13)15-11-12-7-3-1-4-8-12/h1,3-4,7-8,13H,2,5-6,9-11H2,(H2,15,16,17) CH$LINK: CAS 25855-24-7 CH$LINK: INCHIKEY OOAFBZIRZNUNQV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014908.txt b/BAFG/MSBNK-BAFG-CSL23111014908.txt index 97394c9e0aa..bcb6f9aab75 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014908.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014908.txt @@ -14,6 +14,7 @@ CH$SMILES: C1CCC(CC1)NC(=O)NCC2=CC=CC=C2 CH$IUPAC: InChI=1S/C14H20N2O/c17-14(16-13-9-5-2-6-10-13)15-11-12-7-3-1-4-8-12/h1,3-4,7-8,13H,2,5-6,9-11H2,(H2,15,16,17) CH$LINK: CAS 25855-24-7 CH$LINK: INCHIKEY OOAFBZIRZNUNQV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014909.txt b/BAFG/MSBNK-BAFG-CSL23111014909.txt index 8040c134ce3..a456c91807c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014909.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014909.txt @@ -14,6 +14,7 @@ CH$SMILES: C1CCC(CC1)NC(=O)NCC2=CC=CC=C2 CH$IUPAC: InChI=1S/C14H20N2O/c17-14(16-13-9-5-2-6-10-13)15-11-12-7-3-1-4-8-12/h1,3-4,7-8,13H,2,5-6,9-11H2,(H2,15,16,17) CH$LINK: CAS 25855-24-7 CH$LINK: INCHIKEY OOAFBZIRZNUNQV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014910.txt b/BAFG/MSBNK-BAFG-CSL23111014910.txt index 4ec44bb2e33..59cb84299f0 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014910.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014910.txt @@ -14,6 +14,7 @@ CH$SMILES: C1CCC(CC1)NC(=O)NCC2=CC=CC=C2 CH$IUPAC: InChI=1S/C14H20N2O/c17-14(16-13-9-5-2-6-10-13)15-11-12-7-3-1-4-8-12/h1,3-4,7-8,13H,2,5-6,9-11H2,(H2,15,16,17) CH$LINK: CAS 25855-24-7 CH$LINK: INCHIKEY OOAFBZIRZNUNQV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014911.txt b/BAFG/MSBNK-BAFG-CSL23111014911.txt index ef74987f7f2..741aeca3a99 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014911.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014911.txt @@ -14,6 +14,7 @@ CH$SMILES: C1CCC(CC1)NC(=O)NCC2=CC=CC=C2 CH$IUPAC: InChI=1S/C14H20N2O/c17-14(16-13-9-5-2-6-10-13)15-11-12-7-3-1-4-8-12/h1,3-4,7-8,13H,2,5-6,9-11H2,(H2,15,16,17) CH$LINK: CAS 25855-24-7 CH$LINK: INCHIKEY OOAFBZIRZNUNQV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014912.txt b/BAFG/MSBNK-BAFG-CSL23111014912.txt index db41cde99c7..0cf0309a3b9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014912.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014912.txt @@ -14,6 +14,7 @@ CH$SMILES: C1CCC(CC1)NC(=O)NCC2=CC=CC=C2 CH$IUPAC: InChI=1S/C14H20N2O/c17-14(16-13-9-5-2-6-10-13)15-11-12-7-3-1-4-8-12/h1,3-4,7-8,13H,2,5-6,9-11H2,(H2,15,16,17) CH$LINK: CAS 25855-24-7 CH$LINK: INCHIKEY OOAFBZIRZNUNQV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014913.txt b/BAFG/MSBNK-BAFG-CSL23111014913.txt index db826b1a432..89dcd348c80 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014913.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014913.txt @@ -14,6 +14,7 @@ CH$SMILES: C1CCC(CC1)NC(=O)NCC2=CC=CC=C2 CH$IUPAC: InChI=1S/C14H20N2O/c17-14(16-13-9-5-2-6-10-13)15-11-12-7-3-1-4-8-12/h1,3-4,7-8,13H,2,5-6,9-11H2,(H2,15,16,17) CH$LINK: CAS 25855-24-7 CH$LINK: INCHIKEY OOAFBZIRZNUNQV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014914.txt b/BAFG/MSBNK-BAFG-CSL23111014914.txt index 20d55ce9c60..b88dbe30795 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014914.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014914.txt @@ -14,6 +14,7 @@ CH$SMILES: C1CCC(CC1)NC(=O)NCC2=CC=CC=C2 CH$IUPAC: InChI=1S/C14H20N2O/c17-14(16-13-9-5-2-6-10-13)15-11-12-7-3-1-4-8-12/h1,3-4,7-8,13H,2,5-6,9-11H2,(H2,15,16,17) CH$LINK: CAS 25855-24-7 CH$LINK: INCHIKEY OOAFBZIRZNUNQV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014915.txt b/BAFG/MSBNK-BAFG-CSL23111014915.txt index 8a68ce4797c..0b89ec06331 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014915.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014915.txt @@ -14,6 +14,7 @@ CH$SMILES: C1CCC(CC1)NC(=O)NCC2=CC=CC=C2 CH$IUPAC: InChI=1S/C14H20N2O/c17-14(16-13-9-5-2-6-10-13)15-11-12-7-3-1-4-8-12/h1,3-4,7-8,13H,2,5-6,9-11H2,(H2,15,16,17) CH$LINK: CAS 25855-24-7 CH$LINK: INCHIKEY OOAFBZIRZNUNQV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014916.txt b/BAFG/MSBNK-BAFG-CSL23111014916.txt index 079a4c73833..37c74646b23 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014916.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014916.txt @@ -14,6 +14,7 @@ CH$SMILES: C1CCC(CC1)NC(=O)NCC2=CC=CC=C2 CH$IUPAC: InChI=1S/C14H20N2O/c17-14(16-13-9-5-2-6-10-13)15-11-12-7-3-1-4-8-12/h1,3-4,7-8,13H,2,5-6,9-11H2,(H2,15,16,17) CH$LINK: CAS 25855-24-7 CH$LINK: INCHIKEY OOAFBZIRZNUNQV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014917.txt b/BAFG/MSBNK-BAFG-CSL23111014917.txt index 30543898b9d..5ff7b8bae10 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014917.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014917.txt @@ -14,6 +14,7 @@ CH$SMILES: C1CCC(CC1)NC(=O)NCC2=CC=CC=C2 CH$IUPAC: InChI=1S/C14H20N2O/c17-14(16-13-9-5-2-6-10-13)15-11-12-7-3-1-4-8-12/h1,3-4,7-8,13H,2,5-6,9-11H2,(H2,15,16,17) CH$LINK: CAS 25855-24-7 CH$LINK: INCHIKEY OOAFBZIRZNUNQV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014918.txt b/BAFG/MSBNK-BAFG-CSL23111014918.txt index 51a313f6e38..caa35d3c937 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014918.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014918.txt @@ -14,6 +14,7 @@ CH$SMILES: C1CCC(CC1)NC(=O)NCC2=CC=CC=C2 CH$IUPAC: InChI=1S/C14H20N2O/c17-14(16-13-9-5-2-6-10-13)15-11-12-7-3-1-4-8-12/h1,3-4,7-8,13H,2,5-6,9-11H2,(H2,15,16,17) CH$LINK: CAS 25855-24-7 CH$LINK: INCHIKEY OOAFBZIRZNUNQV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014919.txt b/BAFG/MSBNK-BAFG-CSL23111014919.txt index fa3f930a4c5..aaebc0f9929 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014919.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014919.txt @@ -14,6 +14,7 @@ CH$SMILES: C1CCC(CC1)NC(=O)NCC2=CC=CC=C2 CH$IUPAC: InChI=1S/C14H20N2O/c17-14(16-13-9-5-2-6-10-13)15-11-12-7-3-1-4-8-12/h1,3-4,7-8,13H,2,5-6,9-11H2,(H2,15,16,17) CH$LINK: CAS 25855-24-7 CH$LINK: INCHIKEY OOAFBZIRZNUNQV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014920.txt b/BAFG/MSBNK-BAFG-CSL23111014920.txt index f58a5cebc61..d77c96406ff 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014920.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014920.txt @@ -14,6 +14,7 @@ CH$SMILES: C1CCC(CC1)NC(=O)NCC2=CC=CC=C2 CH$IUPAC: InChI=1S/C14H20N2O/c17-14(16-13-9-5-2-6-10-13)15-11-12-7-3-1-4-8-12/h1,3-4,7-8,13H,2,5-6,9-11H2,(H2,15,16,17) CH$LINK: CAS 25855-24-7 CH$LINK: INCHIKEY OOAFBZIRZNUNQV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014921.txt b/BAFG/MSBNK-BAFG-CSL23111014921.txt index 9946b090dfd..6d08045dd33 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014921.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014921.txt @@ -14,6 +14,7 @@ CH$SMILES: C1CCC(CC1)NC(=O)NCC2=CC=CC=C2 CH$IUPAC: InChI=1S/C14H20N2O/c17-14(16-13-9-5-2-6-10-13)15-11-12-7-3-1-4-8-12/h1,3-4,7-8,13H,2,5-6,9-11H2,(H2,15,16,17) CH$LINK: CAS 25855-24-7 CH$LINK: INCHIKEY OOAFBZIRZNUNQV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014922.txt b/BAFG/MSBNK-BAFG-CSL23111014922.txt index 0a200700ef3..832d505aae0 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014922.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014922.txt @@ -14,6 +14,7 @@ CH$SMILES: C1CCC(CC1)NC2=NC3=CC=CC=C3S2 CH$IUPAC: InChI=1S/C13H16N2S/c1-2-6-10(7-3-1)14-13-15-11-8-4-5-9-12(11)16-13/h4-5,8-10H,1-3,6-7H2,(H,14,15) CH$LINK: CAS 28291-75-0 CH$LINK: INCHIKEY UPWPIFMHSFSVLE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014923.txt b/BAFG/MSBNK-BAFG-CSL23111014923.txt index cfb852030d2..1a4f82dcaf4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014923.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014923.txt @@ -14,6 +14,7 @@ CH$SMILES: C1CCC(CC1)NC2=NC3=CC=CC=C3S2 CH$IUPAC: InChI=1S/C13H16N2S/c1-2-6-10(7-3-1)14-13-15-11-8-4-5-9-12(11)16-13/h4-5,8-10H,1-3,6-7H2,(H,14,15) CH$LINK: CAS 28291-75-0 CH$LINK: INCHIKEY UPWPIFMHSFSVLE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014924.txt b/BAFG/MSBNK-BAFG-CSL23111014924.txt index e9b81f47bc8..1142dde57ac 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014924.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014924.txt @@ -14,6 +14,7 @@ CH$SMILES: C1CCC(CC1)NC2=NC3=CC=CC=C3S2 CH$IUPAC: InChI=1S/C13H16N2S/c1-2-6-10(7-3-1)14-13-15-11-8-4-5-9-12(11)16-13/h4-5,8-10H,1-3,6-7H2,(H,14,15) CH$LINK: CAS 28291-75-0 CH$LINK: INCHIKEY UPWPIFMHSFSVLE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014925.txt b/BAFG/MSBNK-BAFG-CSL23111014925.txt index 48543238719..d65943ddab2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014925.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014925.txt @@ -14,6 +14,7 @@ CH$SMILES: C1CCC(CC1)NC2=NC3=CC=CC=C3S2 CH$IUPAC: InChI=1S/C13H16N2S/c1-2-6-10(7-3-1)14-13-15-11-8-4-5-9-12(11)16-13/h4-5,8-10H,1-3,6-7H2,(H,14,15) CH$LINK: CAS 28291-75-0 CH$LINK: INCHIKEY UPWPIFMHSFSVLE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014926.txt b/BAFG/MSBNK-BAFG-CSL23111014926.txt index 3b59e95a569..1e17b53d3a9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014926.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014926.txt @@ -14,6 +14,7 @@ CH$SMILES: C1CCC(CC1)NC2=NC3=CC=CC=C3S2 CH$IUPAC: InChI=1S/C13H16N2S/c1-2-6-10(7-3-1)14-13-15-11-8-4-5-9-12(11)16-13/h4-5,8-10H,1-3,6-7H2,(H,14,15) CH$LINK: CAS 28291-75-0 CH$LINK: INCHIKEY UPWPIFMHSFSVLE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014927.txt b/BAFG/MSBNK-BAFG-CSL23111014927.txt index cef8c6996be..5480e17427c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014927.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014927.txt @@ -14,6 +14,7 @@ CH$SMILES: C1CCC(CC1)NC2=NC3=CC=CC=C3S2 CH$IUPAC: InChI=1S/C13H16N2S/c1-2-6-10(7-3-1)14-13-15-11-8-4-5-9-12(11)16-13/h4-5,8-10H,1-3,6-7H2,(H,14,15) CH$LINK: CAS 28291-75-0 CH$LINK: INCHIKEY UPWPIFMHSFSVLE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014928.txt b/BAFG/MSBNK-BAFG-CSL23111014928.txt index 36f2e6fd2a3..1b30e58a074 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014928.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014928.txt @@ -14,6 +14,7 @@ CH$SMILES: C1CCC(CC1)NC2=NC3=CC=CC=C3S2 CH$IUPAC: InChI=1S/C13H16N2S/c1-2-6-10(7-3-1)14-13-15-11-8-4-5-9-12(11)16-13/h4-5,8-10H,1-3,6-7H2,(H,14,15) CH$LINK: CAS 28291-75-0 CH$LINK: INCHIKEY UPWPIFMHSFSVLE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014929.txt b/BAFG/MSBNK-BAFG-CSL23111014929.txt index 6b5fee3eda0..1a36a0fed42 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014929.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014929.txt @@ -14,6 +14,7 @@ CH$SMILES: C1CCC(CC1)NC2=NC3=CC=CC=C3S2 CH$IUPAC: InChI=1S/C13H16N2S/c1-2-6-10(7-3-1)14-13-15-11-8-4-5-9-12(11)16-13/h4-5,8-10H,1-3,6-7H2,(H,14,15) CH$LINK: CAS 28291-75-0 CH$LINK: INCHIKEY UPWPIFMHSFSVLE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014930.txt b/BAFG/MSBNK-BAFG-CSL23111014930.txt index 7683472d5a0..230619b8704 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014930.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014930.txt @@ -14,6 +14,7 @@ CH$SMILES: C1CCC(CC1)NC2=NC3=CC=CC=C3S2 CH$IUPAC: InChI=1S/C13H16N2S/c1-2-6-10(7-3-1)14-13-15-11-8-4-5-9-12(11)16-13/h4-5,8-10H,1-3,6-7H2,(H,14,15) CH$LINK: CAS 28291-75-0 CH$LINK: INCHIKEY UPWPIFMHSFSVLE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014931.txt b/BAFG/MSBNK-BAFG-CSL23111014931.txt index 9da7b858817..272b8094cc9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014931.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014931.txt @@ -14,6 +14,7 @@ CH$SMILES: C1CCC(CC1)NC2=NC3=CC=CC=C3S2 CH$IUPAC: InChI=1S/C13H16N2S/c1-2-6-10(7-3-1)14-13-15-11-8-4-5-9-12(11)16-13/h4-5,8-10H,1-3,6-7H2,(H,14,15) CH$LINK: CAS 28291-75-0 CH$LINK: INCHIKEY UPWPIFMHSFSVLE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014932.txt b/BAFG/MSBNK-BAFG-CSL23111014932.txt index b578879ac5d..decd8f9f170 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014932.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014932.txt @@ -14,6 +14,7 @@ CH$SMILES: C1CCC(CC1)NC2=NC3=CC=CC=C3S2 CH$IUPAC: InChI=1S/C13H16N2S/c1-2-6-10(7-3-1)14-13-15-11-8-4-5-9-12(11)16-13/h4-5,8-10H,1-3,6-7H2,(H,14,15) CH$LINK: CAS 28291-75-0 CH$LINK: INCHIKEY UPWPIFMHSFSVLE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014933.txt b/BAFG/MSBNK-BAFG-CSL23111014933.txt index 0a5940ef3fc..7ac51d32604 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014933.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014933.txt @@ -14,6 +14,7 @@ CH$SMILES: C1CCC(CC1)NC2=NC3=CC=CC=C3S2 CH$IUPAC: InChI=1S/C13H16N2S/c1-2-6-10(7-3-1)14-13-15-11-8-4-5-9-12(11)16-13/h4-5,8-10H,1-3,6-7H2,(H,14,15) CH$LINK: CAS 28291-75-0 CH$LINK: INCHIKEY UPWPIFMHSFSVLE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014934.txt b/BAFG/MSBNK-BAFG-CSL23111014934.txt index af877d4c73e..3b046c2bcfd 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014934.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014934.txt @@ -14,6 +14,7 @@ CH$SMILES: C1CCC(CC1)NC2=NC3=CC=CC=C3S2 CH$IUPAC: InChI=1S/C13H16N2S/c1-2-6-10(7-3-1)14-13-15-11-8-4-5-9-12(11)16-13/h4-5,8-10H,1-3,6-7H2,(H,14,15) CH$LINK: CAS 28291-75-0 CH$LINK: INCHIKEY UPWPIFMHSFSVLE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014935.txt b/BAFG/MSBNK-BAFG-CSL23111014935.txt index 933c01e1063..2921e7b97f0 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014935.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014935.txt @@ -14,6 +14,7 @@ CH$SMILES: C1CCC(CC1)NC2=NC3=CC=CC=C3S2 CH$IUPAC: InChI=1S/C13H16N2S/c1-2-6-10(7-3-1)14-13-15-11-8-4-5-9-12(11)16-13/h4-5,8-10H,1-3,6-7H2,(H,14,15) CH$LINK: CAS 28291-75-0 CH$LINK: INCHIKEY UPWPIFMHSFSVLE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014936.txt b/BAFG/MSBNK-BAFG-CSL23111014936.txt index 0cc4ab493b7..4b45c15b134 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014936.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014936.txt @@ -14,6 +14,7 @@ CH$SMILES: C1CCC(CC1)NC2=NC3=CC=CC=C3S2 CH$IUPAC: InChI=1S/C13H16N2S/c1-2-6-10(7-3-1)14-13-15-11-8-4-5-9-12(11)16-13/h4-5,8-10H,1-3,6-7H2,(H,14,15) CH$LINK: CAS 28291-75-0 CH$LINK: INCHIKEY UPWPIFMHSFSVLE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014937.txt b/BAFG/MSBNK-BAFG-CSL23111014937.txt index c492b2d1f07..277a73153b5 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014937.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014937.txt @@ -14,6 +14,7 @@ CH$SMILES: C1CCC(CC1)NC2=NC3=CC=CC=C3S2 CH$IUPAC: InChI=1S/C13H16N2S/c1-2-6-10(7-3-1)14-13-15-11-8-4-5-9-12(11)16-13/h4-5,8-10H,1-3,6-7H2,(H,14,15) CH$LINK: CAS 28291-75-0 CH$LINK: INCHIKEY UPWPIFMHSFSVLE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014938.txt b/BAFG/MSBNK-BAFG-CSL23111014938.txt index 3af56d640fa..7c1e18ea393 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014938.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014938.txt @@ -14,6 +14,7 @@ CH$SMILES: C1CC1[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4 CH$IUPAC: InChI=1S/C21H20P/c1-4-10-18(11-5-1)22(21-16-17-21,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-15,21H,16-17H2/q+1 CH$LINK: CAS 14114-05-7 CH$LINK: INCHIKEY UMOWYCSSGJQQHE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014939.txt b/BAFG/MSBNK-BAFG-CSL23111014939.txt index 1e40114d435..59c48ad0e11 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014939.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014939.txt @@ -14,6 +14,7 @@ CH$SMILES: C1CC1[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4 CH$IUPAC: InChI=1S/C21H20P/c1-4-10-18(11-5-1)22(21-16-17-21,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-15,21H,16-17H2/q+1 CH$LINK: CAS 14114-05-7 CH$LINK: INCHIKEY UMOWYCSSGJQQHE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014940.txt b/BAFG/MSBNK-BAFG-CSL23111014940.txt index 1602bbdfbf4..250f6b1a309 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014940.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014940.txt @@ -14,6 +14,7 @@ CH$SMILES: C1CC1[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4 CH$IUPAC: InChI=1S/C21H20P/c1-4-10-18(11-5-1)22(21-16-17-21,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-15,21H,16-17H2/q+1 CH$LINK: CAS 14114-05-7 CH$LINK: INCHIKEY UMOWYCSSGJQQHE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014941.txt b/BAFG/MSBNK-BAFG-CSL23111014941.txt index 693e2c5115a..cf53e4a4123 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014941.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014941.txt @@ -14,6 +14,7 @@ CH$SMILES: C1CC1[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4 CH$IUPAC: InChI=1S/C21H20P/c1-4-10-18(11-5-1)22(21-16-17-21,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-15,21H,16-17H2/q+1 CH$LINK: CAS 14114-05-7 CH$LINK: INCHIKEY UMOWYCSSGJQQHE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014942.txt b/BAFG/MSBNK-BAFG-CSL23111014942.txt index a4a4352c90b..c5b7f43c07b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014942.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014942.txt @@ -14,6 +14,7 @@ CH$SMILES: C1CC1[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4 CH$IUPAC: InChI=1S/C21H20P/c1-4-10-18(11-5-1)22(21-16-17-21,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-15,21H,16-17H2/q+1 CH$LINK: CAS 14114-05-7 CH$LINK: INCHIKEY UMOWYCSSGJQQHE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014943.txt b/BAFG/MSBNK-BAFG-CSL23111014943.txt index 0ba1086ec9b..bee99ac2584 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014943.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014943.txt @@ -14,6 +14,7 @@ CH$SMILES: C1CC1[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4 CH$IUPAC: InChI=1S/C21H20P/c1-4-10-18(11-5-1)22(21-16-17-21,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-15,21H,16-17H2/q+1 CH$LINK: CAS 14114-05-7 CH$LINK: INCHIKEY UMOWYCSSGJQQHE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014944.txt b/BAFG/MSBNK-BAFG-CSL23111014944.txt index 36bd16e733a..1cc77597c20 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014944.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014944.txt @@ -14,6 +14,7 @@ CH$SMILES: C1CC1[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4 CH$IUPAC: InChI=1S/C21H20P/c1-4-10-18(11-5-1)22(21-16-17-21,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-15,21H,16-17H2/q+1 CH$LINK: CAS 14114-05-7 CH$LINK: INCHIKEY UMOWYCSSGJQQHE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014945.txt b/BAFG/MSBNK-BAFG-CSL23111014945.txt index 1ccc3747265..4730d8d4500 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014945.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014945.txt @@ -14,6 +14,7 @@ CH$SMILES: C1CC1[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4 CH$IUPAC: InChI=1S/C21H20P/c1-4-10-18(11-5-1)22(21-16-17-21,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-15,21H,16-17H2/q+1 CH$LINK: CAS 14114-05-7 CH$LINK: INCHIKEY UMOWYCSSGJQQHE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014946.txt b/BAFG/MSBNK-BAFG-CSL23111014946.txt index 7ef009470e4..85e26317e94 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014946.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014946.txt @@ -14,6 +14,7 @@ CH$SMILES: C1CC1[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4 CH$IUPAC: InChI=1S/C21H20P/c1-4-10-18(11-5-1)22(21-16-17-21,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-15,21H,16-17H2/q+1 CH$LINK: CAS 14114-05-7 CH$LINK: INCHIKEY UMOWYCSSGJQQHE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014947.txt b/BAFG/MSBNK-BAFG-CSL23111014947.txt index 73cd8d450e9..2f92ac34bec 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014947.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014947.txt @@ -14,6 +14,7 @@ CH$SMILES: C1CC1[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4 CH$IUPAC: InChI=1S/C21H20P/c1-4-10-18(11-5-1)22(21-16-17-21,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-15,21H,16-17H2/q+1 CH$LINK: CAS 14114-05-7 CH$LINK: INCHIKEY UMOWYCSSGJQQHE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014948.txt b/BAFG/MSBNK-BAFG-CSL23111014948.txt index 3af0f8b683a..2610f55ba47 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014948.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014948.txt @@ -14,6 +14,7 @@ CH$SMILES: C1CC1[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4 CH$IUPAC: InChI=1S/C21H20P/c1-4-10-18(11-5-1)22(21-16-17-21,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-15,21H,16-17H2/q+1 CH$LINK: CAS 14114-05-7 CH$LINK: INCHIKEY UMOWYCSSGJQQHE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014949.txt b/BAFG/MSBNK-BAFG-CSL23111014949.txt index 396bcbab432..206f62ca42d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014949.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014949.txt @@ -14,6 +14,7 @@ CH$SMILES: C1CC1[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4 CH$IUPAC: InChI=1S/C21H20P/c1-4-10-18(11-5-1)22(21-16-17-21,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-15,21H,16-17H2/q+1 CH$LINK: CAS 14114-05-7 CH$LINK: INCHIKEY UMOWYCSSGJQQHE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014950.txt b/BAFG/MSBNK-BAFG-CSL23111014950.txt index e653b885178..66d95ee3e4e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014950.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014950.txt @@ -14,6 +14,7 @@ CH$SMILES: C1CC1[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4 CH$IUPAC: InChI=1S/C21H20P/c1-4-10-18(11-5-1)22(21-16-17-21,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-15,21H,16-17H2/q+1 CH$LINK: CAS 14114-05-7 CH$LINK: INCHIKEY UMOWYCSSGJQQHE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014951.txt b/BAFG/MSBNK-BAFG-CSL23111014951.txt index 7447f65e408..ecbdf798d3a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014951.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014951.txt @@ -14,6 +14,7 @@ CH$SMILES: C1CC1[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4 CH$IUPAC: InChI=1S/C21H20P/c1-4-10-18(11-5-1)22(21-16-17-21,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-15,21H,16-17H2/q+1 CH$LINK: CAS 14114-05-7 CH$LINK: INCHIKEY UMOWYCSSGJQQHE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014952.txt b/BAFG/MSBNK-BAFG-CSL23111014952.txt index 621007c67a8..1e5fa2fdb5b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014952.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014952.txt @@ -14,6 +14,7 @@ CH$SMILES: C1CC1[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4 CH$IUPAC: InChI=1S/C21H20P/c1-4-10-18(11-5-1)22(21-16-17-21,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-15,21H,16-17H2/q+1 CH$LINK: CAS 14114-05-7 CH$LINK: INCHIKEY UMOWYCSSGJQQHE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014953.txt b/BAFG/MSBNK-BAFG-CSL23111014953.txt index 971a1557f5f..543a86fcad8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014953.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014953.txt @@ -14,6 +14,7 @@ CH$SMILES: C1CC1[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4 CH$IUPAC: InChI=1S/C21H20P/c1-4-10-18(11-5-1)22(21-16-17-21,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-15,21H,16-17H2/q+1 CH$LINK: CAS 14114-05-7 CH$LINK: INCHIKEY UMOWYCSSGJQQHE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014954.txt b/BAFG/MSBNK-BAFG-CSL23111014954.txt index 4107f2392d3..48e3f01b377 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014954.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014954.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)C[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C22H22O2P/c1-2-24-22(23)18-25(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21/h3-17H,2,18H2,1H3/q+1 CH$LINK: CAS 1530-45-6 CH$LINK: INCHIKEY BDBCCQWLFKVQRT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014955.txt b/BAFG/MSBNK-BAFG-CSL23111014955.txt index 6fa59c53d77..15b58f592a7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014955.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014955.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)C[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C22H22O2P/c1-2-24-22(23)18-25(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21/h3-17H,2,18H2,1H3/q+1 CH$LINK: CAS 1530-45-6 CH$LINK: INCHIKEY BDBCCQWLFKVQRT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014956.txt b/BAFG/MSBNK-BAFG-CSL23111014956.txt index 15e64e519f3..2755fd74cc5 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014956.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014956.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)C[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C22H22O2P/c1-2-24-22(23)18-25(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21/h3-17H,2,18H2,1H3/q+1 CH$LINK: CAS 1530-45-6 CH$LINK: INCHIKEY BDBCCQWLFKVQRT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014957.txt b/BAFG/MSBNK-BAFG-CSL23111014957.txt index f633262f4cf..a9bfa214357 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014957.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014957.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)C[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C22H22O2P/c1-2-24-22(23)18-25(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21/h3-17H,2,18H2,1H3/q+1 CH$LINK: CAS 1530-45-6 CH$LINK: INCHIKEY BDBCCQWLFKVQRT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014958.txt b/BAFG/MSBNK-BAFG-CSL23111014958.txt index f1f0f423059..bb88475a4ca 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014958.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014958.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)C[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C22H22O2P/c1-2-24-22(23)18-25(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21/h3-17H,2,18H2,1H3/q+1 CH$LINK: CAS 1530-45-6 CH$LINK: INCHIKEY BDBCCQWLFKVQRT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014959.txt b/BAFG/MSBNK-BAFG-CSL23111014959.txt index e7697f6f332..331d043d436 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014959.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014959.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)C[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C22H22O2P/c1-2-24-22(23)18-25(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21/h3-17H,2,18H2,1H3/q+1 CH$LINK: CAS 1530-45-6 CH$LINK: INCHIKEY BDBCCQWLFKVQRT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014960.txt b/BAFG/MSBNK-BAFG-CSL23111014960.txt index c84e4ca0114..4a6a8913a8f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014960.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014960.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)C[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C22H22O2P/c1-2-24-22(23)18-25(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21/h3-17H,2,18H2,1H3/q+1 CH$LINK: CAS 1530-45-6 CH$LINK: INCHIKEY BDBCCQWLFKVQRT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014961.txt b/BAFG/MSBNK-BAFG-CSL23111014961.txt index a8a3cca3267..bc0fa71dd7b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014961.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014961.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)C[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C22H22O2P/c1-2-24-22(23)18-25(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21/h3-17H,2,18H2,1H3/q+1 CH$LINK: CAS 1530-45-6 CH$LINK: INCHIKEY BDBCCQWLFKVQRT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014962.txt b/BAFG/MSBNK-BAFG-CSL23111014962.txt index fc645f20fd2..05436169124 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014962.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014962.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)C[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C22H22O2P/c1-2-24-22(23)18-25(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21/h3-17H,2,18H2,1H3/q+1 CH$LINK: CAS 1530-45-6 CH$LINK: INCHIKEY BDBCCQWLFKVQRT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014963.txt b/BAFG/MSBNK-BAFG-CSL23111014963.txt index 9c7b7ecac81..caed5d6a77b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014963.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014963.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)C[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C22H22O2P/c1-2-24-22(23)18-25(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21/h3-17H,2,18H2,1H3/q+1 CH$LINK: CAS 1530-45-6 CH$LINK: INCHIKEY BDBCCQWLFKVQRT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014964.txt b/BAFG/MSBNK-BAFG-CSL23111014964.txt index 68b18ad2a78..c1f0fa71fd4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014964.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014964.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)C[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C22H22O2P/c1-2-24-22(23)18-25(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21/h3-17H,2,18H2,1H3/q+1 CH$LINK: CAS 1530-45-6 CH$LINK: INCHIKEY BDBCCQWLFKVQRT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014965.txt b/BAFG/MSBNK-BAFG-CSL23111014965.txt index 28310f80e38..f3ba85daea4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014965.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014965.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)C[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C22H22O2P/c1-2-24-22(23)18-25(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21/h3-17H,2,18H2,1H3/q+1 CH$LINK: CAS 1530-45-6 CH$LINK: INCHIKEY BDBCCQWLFKVQRT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014966.txt b/BAFG/MSBNK-BAFG-CSL23111014966.txt index 12dc4c6d8c8..76d2a39c860 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014966.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014966.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)C[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C22H22O2P/c1-2-24-22(23)18-25(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21/h3-17H,2,18H2,1H3/q+1 CH$LINK: CAS 1530-45-6 CH$LINK: INCHIKEY BDBCCQWLFKVQRT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014967.txt b/BAFG/MSBNK-BAFG-CSL23111014967.txt index 993e63e388f..cf894366cea 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014967.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014967.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)C[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C22H22O2P/c1-2-24-22(23)18-25(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21/h3-17H,2,18H2,1H3/q+1 CH$LINK: CAS 1530-45-6 CH$LINK: INCHIKEY BDBCCQWLFKVQRT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014968.txt b/BAFG/MSBNK-BAFG-CSL23111014968.txt index 8c6a89ab06e..c9c874893f1 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014968.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014968.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)C[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C22H22O2P/c1-2-24-22(23)18-25(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21/h3-17H,2,18H2,1H3/q+1 CH$LINK: CAS 1530-45-6 CH$LINK: INCHIKEY BDBCCQWLFKVQRT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014969.txt b/BAFG/MSBNK-BAFG-CSL23111014969.txt index da823a9af57..46a8c362614 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014969.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014969.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)C[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C22H22O2P/c1-2-24-22(23)18-25(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21/h3-17H,2,18H2,1H3/q+1 CH$LINK: CAS 1530-45-6 CH$LINK: INCHIKEY BDBCCQWLFKVQRT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014970.txt b/BAFG/MSBNK-BAFG-CSL23111014970.txt index 3eebc90a38e..5917fd29fff 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014970.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014970.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCC[N+](CCCC)(CCCC)CCCC CH$IUPAC: InChI=1S/C17H38N/c1-5-9-13-17-18(14-10-6-2,15-11-7-3)16-12-8-4/h5-17H2,1-4H3/q+1 CH$LINK: CAS 37026-92-9 CH$LINK: INCHIKEY YDZKVIKDXBFPMW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014971.txt b/BAFG/MSBNK-BAFG-CSL23111014971.txt index a002a81c169..8ede0d5fdfc 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014971.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014971.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCC[N+](CCCC)(CCCC)CCCC CH$IUPAC: InChI=1S/C17H38N/c1-5-9-13-17-18(14-10-6-2,15-11-7-3)16-12-8-4/h5-17H2,1-4H3/q+1 CH$LINK: CAS 37026-92-9 CH$LINK: INCHIKEY YDZKVIKDXBFPMW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014972.txt b/BAFG/MSBNK-BAFG-CSL23111014972.txt index 18c9a39f5bb..d7abaf17324 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014972.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014972.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCC[N+](CCCC)(CCCC)CCCC CH$IUPAC: InChI=1S/C17H38N/c1-5-9-13-17-18(14-10-6-2,15-11-7-3)16-12-8-4/h5-17H2,1-4H3/q+1 CH$LINK: CAS 37026-92-9 CH$LINK: INCHIKEY YDZKVIKDXBFPMW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014973.txt b/BAFG/MSBNK-BAFG-CSL23111014973.txt index 554a52b4f9b..238fc740000 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014973.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014973.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCC[N+](CCCC)(CCCC)CCCC CH$IUPAC: InChI=1S/C17H38N/c1-5-9-13-17-18(14-10-6-2,15-11-7-3)16-12-8-4/h5-17H2,1-4H3/q+1 CH$LINK: CAS 37026-92-9 CH$LINK: INCHIKEY YDZKVIKDXBFPMW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014974.txt b/BAFG/MSBNK-BAFG-CSL23111014974.txt index 08a1635f8b5..934d4258516 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014974.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014974.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCC[N+](CCCC)(CCCC)CCCC CH$IUPAC: InChI=1S/C17H38N/c1-5-9-13-17-18(14-10-6-2,15-11-7-3)16-12-8-4/h5-17H2,1-4H3/q+1 CH$LINK: CAS 37026-92-9 CH$LINK: INCHIKEY YDZKVIKDXBFPMW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014975.txt b/BAFG/MSBNK-BAFG-CSL23111014975.txt index 791d701b23b..5041b088235 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014975.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014975.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCC[N+](CCCC)(CCCC)CCCC CH$IUPAC: InChI=1S/C17H38N/c1-5-9-13-17-18(14-10-6-2,15-11-7-3)16-12-8-4/h5-17H2,1-4H3/q+1 CH$LINK: CAS 37026-92-9 CH$LINK: INCHIKEY YDZKVIKDXBFPMW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014976.txt b/BAFG/MSBNK-BAFG-CSL23111014976.txt index a9204b5d667..7b2b3d72129 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014976.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014976.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCC[N+](CCCC)(CCCC)CCCC CH$IUPAC: InChI=1S/C17H38N/c1-5-9-13-17-18(14-10-6-2,15-11-7-3)16-12-8-4/h5-17H2,1-4H3/q+1 CH$LINK: CAS 37026-92-9 CH$LINK: INCHIKEY YDZKVIKDXBFPMW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014977.txt b/BAFG/MSBNK-BAFG-CSL23111014977.txt index e10aba13736..04d572c6b07 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014977.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014977.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCC[N+](CCCC)(CCCC)CCCC CH$IUPAC: InChI=1S/C17H38N/c1-5-9-13-17-18(14-10-6-2,15-11-7-3)16-12-8-4/h5-17H2,1-4H3/q+1 CH$LINK: CAS 37026-92-9 CH$LINK: INCHIKEY YDZKVIKDXBFPMW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014978.txt b/BAFG/MSBNK-BAFG-CSL23111014978.txt index 8e414aaec31..e7b74c04b1a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014978.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014978.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCC[N+](CCCC)(CCCC)CCCC CH$IUPAC: InChI=1S/C17H38N/c1-5-9-13-17-18(14-10-6-2,15-11-7-3)16-12-8-4/h5-17H2,1-4H3/q+1 CH$LINK: CAS 37026-92-9 CH$LINK: INCHIKEY YDZKVIKDXBFPMW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014979.txt b/BAFG/MSBNK-BAFG-CSL23111014979.txt index 0619936f956..817f8bfd569 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014979.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014979.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCC[N+](CCCC)(CCCC)CCCC CH$IUPAC: InChI=1S/C17H38N/c1-5-9-13-17-18(14-10-6-2,15-11-7-3)16-12-8-4/h5-17H2,1-4H3/q+1 CH$LINK: CAS 37026-92-9 CH$LINK: INCHIKEY YDZKVIKDXBFPMW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014980.txt b/BAFG/MSBNK-BAFG-CSL23111014980.txt index f52a969ab2d..88a74f44d6a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014980.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014980.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCC[N+](CCCC)(CCCC)CCCC CH$IUPAC: InChI=1S/C17H38N/c1-5-9-13-17-18(14-10-6-2,15-11-7-3)16-12-8-4/h5-17H2,1-4H3/q+1 CH$LINK: CAS 37026-92-9 CH$LINK: INCHIKEY YDZKVIKDXBFPMW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014981.txt b/BAFG/MSBNK-BAFG-CSL23111014981.txt index 73fdbf78900..e8db6c05f1b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014981.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014981.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCC[N+](CCCC)(CCCC)CCCC CH$IUPAC: InChI=1S/C17H38N/c1-5-9-13-17-18(14-10-6-2,15-11-7-3)16-12-8-4/h5-17H2,1-4H3/q+1 CH$LINK: CAS 37026-92-9 CH$LINK: INCHIKEY YDZKVIKDXBFPMW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014982.txt b/BAFG/MSBNK-BAFG-CSL23111014982.txt index 0499d6696b0..c999aea3f5e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014982.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014982.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCC[N+](CCCC)(CCCC)CCCC CH$IUPAC: InChI=1S/C17H38N/c1-5-9-13-17-18(14-10-6-2,15-11-7-3)16-12-8-4/h5-17H2,1-4H3/q+1 CH$LINK: CAS 37026-92-9 CH$LINK: INCHIKEY YDZKVIKDXBFPMW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014983.txt b/BAFG/MSBNK-BAFG-CSL23111014983.txt index b6a36b55a66..e3bb2289a7a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014983.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014983.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCC[N+](CCCC)(CCCC)CCCC CH$IUPAC: InChI=1S/C17H38N/c1-5-9-13-17-18(14-10-6-2,15-11-7-3)16-12-8-4/h5-17H2,1-4H3/q+1 CH$LINK: CAS 37026-92-9 CH$LINK: INCHIKEY YDZKVIKDXBFPMW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014984.txt b/BAFG/MSBNK-BAFG-CSL23111014984.txt index ecd0b092e2c..61f83aa838a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014984.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014984.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCC[N+](CCCC)(CCCC)CCCC CH$IUPAC: InChI=1S/C17H38N/c1-5-9-13-17-18(14-10-6-2,15-11-7-3)16-12-8-4/h5-17H2,1-4H3/q+1 CH$LINK: CAS 37026-92-9 CH$LINK: INCHIKEY YDZKVIKDXBFPMW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014985.txt b/BAFG/MSBNK-BAFG-CSL23111014985.txt index 07a64c5e2be..4ab8fbe2548 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014985.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014985.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCC[N+](CCCC)(CCCC)CCCC CH$IUPAC: InChI=1S/C17H38N/c1-5-9-13-17-18(14-10-6-2,15-11-7-3)16-12-8-4/h5-17H2,1-4H3/q+1 CH$LINK: CAS 37026-92-9 CH$LINK: INCHIKEY YDZKVIKDXBFPMW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014986.txt b/BAFG/MSBNK-BAFG-CSL23111014986.txt index ecf6fbd9344..6e65091c92f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014986.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014986.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)CCCC[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C24H26O2P/c1-26-24(25)19-11-12-20-27(21-13-5-2-6-14-21,22-15-7-3-8-16-22)23-17-9-4-10-18-23/h2-10,13-18H,11-12,19-20H2,1H3/q+1 CH$LINK: CAS 79837-79-9 CH$LINK: INCHIKEY NESMDKFCXPKLCY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014987.txt b/BAFG/MSBNK-BAFG-CSL23111014987.txt index f10946c5314..5b9f3c89147 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014987.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014987.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)CCCC[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C24H26O2P/c1-26-24(25)19-11-12-20-27(21-13-5-2-6-14-21,22-15-7-3-8-16-22)23-17-9-4-10-18-23/h2-10,13-18H,11-12,19-20H2,1H3/q+1 CH$LINK: CAS 79837-79-9 CH$LINK: INCHIKEY NESMDKFCXPKLCY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014988.txt b/BAFG/MSBNK-BAFG-CSL23111014988.txt index e53ce14dad2..acd9dcb98f3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014988.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014988.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)CCCC[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C24H26O2P/c1-26-24(25)19-11-12-20-27(21-13-5-2-6-14-21,22-15-7-3-8-16-22)23-17-9-4-10-18-23/h2-10,13-18H,11-12,19-20H2,1H3/q+1 CH$LINK: CAS 79837-79-9 CH$LINK: INCHIKEY NESMDKFCXPKLCY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014989.txt b/BAFG/MSBNK-BAFG-CSL23111014989.txt index d23bfc0a09e..3e75966dcfd 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014989.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014989.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)CCCC[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C24H26O2P/c1-26-24(25)19-11-12-20-27(21-13-5-2-6-14-21,22-15-7-3-8-16-22)23-17-9-4-10-18-23/h2-10,13-18H,11-12,19-20H2,1H3/q+1 CH$LINK: CAS 79837-79-9 CH$LINK: INCHIKEY NESMDKFCXPKLCY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014990.txt b/BAFG/MSBNK-BAFG-CSL23111014990.txt index 2b3dfd20f47..2808bea6758 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014990.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014990.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)CCCC[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C24H26O2P/c1-26-24(25)19-11-12-20-27(21-13-5-2-6-14-21,22-15-7-3-8-16-22)23-17-9-4-10-18-23/h2-10,13-18H,11-12,19-20H2,1H3/q+1 CH$LINK: CAS 79837-79-9 CH$LINK: INCHIKEY NESMDKFCXPKLCY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014991.txt b/BAFG/MSBNK-BAFG-CSL23111014991.txt index 2d7c75a9de0..94a834bb3c7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014991.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014991.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)CCCC[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C24H26O2P/c1-26-24(25)19-11-12-20-27(21-13-5-2-6-14-21,22-15-7-3-8-16-22)23-17-9-4-10-18-23/h2-10,13-18H,11-12,19-20H2,1H3/q+1 CH$LINK: CAS 79837-79-9 CH$LINK: INCHIKEY NESMDKFCXPKLCY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014992.txt b/BAFG/MSBNK-BAFG-CSL23111014992.txt index 22ad026a7a2..670aa6b7947 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014992.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014992.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)CCCC[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C24H26O2P/c1-26-24(25)19-11-12-20-27(21-13-5-2-6-14-21,22-15-7-3-8-16-22)23-17-9-4-10-18-23/h2-10,13-18H,11-12,19-20H2,1H3/q+1 CH$LINK: CAS 79837-79-9 CH$LINK: INCHIKEY NESMDKFCXPKLCY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014993.txt b/BAFG/MSBNK-BAFG-CSL23111014993.txt index b2bd72a7dd4..7bbe09fdcc3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014993.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014993.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)CCCC[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C24H26O2P/c1-26-24(25)19-11-12-20-27(21-13-5-2-6-14-21,22-15-7-3-8-16-22)23-17-9-4-10-18-23/h2-10,13-18H,11-12,19-20H2,1H3/q+1 CH$LINK: CAS 79837-79-9 CH$LINK: INCHIKEY NESMDKFCXPKLCY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014994.txt b/BAFG/MSBNK-BAFG-CSL23111014994.txt index d2eab65e829..39fc266370e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014994.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014994.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)CCCC[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C24H26O2P/c1-26-24(25)19-11-12-20-27(21-13-5-2-6-14-21,22-15-7-3-8-16-22)23-17-9-4-10-18-23/h2-10,13-18H,11-12,19-20H2,1H3/q+1 CH$LINK: CAS 79837-79-9 CH$LINK: INCHIKEY NESMDKFCXPKLCY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014995.txt b/BAFG/MSBNK-BAFG-CSL23111014995.txt index 838290cf143..68972d39296 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014995.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014995.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)CCCC[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C24H26O2P/c1-26-24(25)19-11-12-20-27(21-13-5-2-6-14-21,22-15-7-3-8-16-22)23-17-9-4-10-18-23/h2-10,13-18H,11-12,19-20H2,1H3/q+1 CH$LINK: CAS 79837-79-9 CH$LINK: INCHIKEY NESMDKFCXPKLCY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014996.txt b/BAFG/MSBNK-BAFG-CSL23111014996.txt index 623e92a60cb..3f8c5233475 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014996.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014996.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)CCCC[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C24H26O2P/c1-26-24(25)19-11-12-20-27(21-13-5-2-6-14-21,22-15-7-3-8-16-22)23-17-9-4-10-18-23/h2-10,13-18H,11-12,19-20H2,1H3/q+1 CH$LINK: CAS 79837-79-9 CH$LINK: INCHIKEY NESMDKFCXPKLCY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014997.txt b/BAFG/MSBNK-BAFG-CSL23111014997.txt index ce7da24d607..d5efeffc13a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014997.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014997.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)CCCC[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C24H26O2P/c1-26-24(25)19-11-12-20-27(21-13-5-2-6-14-21,22-15-7-3-8-16-22)23-17-9-4-10-18-23/h2-10,13-18H,11-12,19-20H2,1H3/q+1 CH$LINK: CAS 79837-79-9 CH$LINK: INCHIKEY NESMDKFCXPKLCY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014998.txt b/BAFG/MSBNK-BAFG-CSL23111014998.txt index 3e67c6ed068..154b35b5c46 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014998.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014998.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)CCCC[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C24H26O2P/c1-26-24(25)19-11-12-20-27(21-13-5-2-6-14-21,22-15-7-3-8-16-22)23-17-9-4-10-18-23/h2-10,13-18H,11-12,19-20H2,1H3/q+1 CH$LINK: CAS 79837-79-9 CH$LINK: INCHIKEY NESMDKFCXPKLCY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111014999.txt b/BAFG/MSBNK-BAFG-CSL23111014999.txt index ec7f686635c..83059e8d4fa 100644 --- a/BAFG/MSBNK-BAFG-CSL23111014999.txt +++ b/BAFG/MSBNK-BAFG-CSL23111014999.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)CCCC[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C24H26O2P/c1-26-24(25)19-11-12-20-27(21-13-5-2-6-14-21,22-15-7-3-8-16-22)23-17-9-4-10-18-23/h2-10,13-18H,11-12,19-20H2,1H3/q+1 CH$LINK: CAS 79837-79-9 CH$LINK: INCHIKEY NESMDKFCXPKLCY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015000.txt b/BAFG/MSBNK-BAFG-CSL23111015000.txt index 836dd20785a..1d93d5c85fd 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015000.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015000.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)CCCC[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C24H26O2P/c1-26-24(25)19-11-12-20-27(21-13-5-2-6-14-21,22-15-7-3-8-16-22)23-17-9-4-10-18-23/h2-10,13-18H,11-12,19-20H2,1H3/q+1 CH$LINK: CAS 79837-79-9 CH$LINK: INCHIKEY NESMDKFCXPKLCY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015001.txt b/BAFG/MSBNK-BAFG-CSL23111015001.txt index 14e876e62f8..00b0e95c6bd 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015001.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015001.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)CCCC[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C24H26O2P/c1-26-24(25)19-11-12-20-27(21-13-5-2-6-14-21,22-15-7-3-8-16-22)23-17-9-4-10-18-23/h2-10,13-18H,11-12,19-20H2,1H3/q+1 CH$LINK: CAS 79837-79-9 CH$LINK: INCHIKEY NESMDKFCXPKLCY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015002.txt b/BAFG/MSBNK-BAFG-CSL23111015002.txt index d3a7940fadc..6075472631d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015002.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015002.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=CC[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3)C CH$IUPAC: InChI=1S/C23H24P/c1-20(2)18-19-24(21-12-6-3-7-13-21,22-14-8-4-9-15-22)23-16-10-5-11-17-23/h3-18H,19H2,1-2H3/q+1 CH$LINK: CAS 52750-95-5 CH$LINK: INCHIKEY COVAQAPAQWRPGO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015003.txt b/BAFG/MSBNK-BAFG-CSL23111015003.txt index 9607400530e..5d97c111488 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015003.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015003.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=CC[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3)C CH$IUPAC: InChI=1S/C23H24P/c1-20(2)18-19-24(21-12-6-3-7-13-21,22-14-8-4-9-15-22)23-16-10-5-11-17-23/h3-18H,19H2,1-2H3/q+1 CH$LINK: CAS 52750-95-5 CH$LINK: INCHIKEY COVAQAPAQWRPGO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015004.txt b/BAFG/MSBNK-BAFG-CSL23111015004.txt index 0690e3be947..7d5826dc2e7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015004.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015004.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=CC[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3)C CH$IUPAC: InChI=1S/C23H24P/c1-20(2)18-19-24(21-12-6-3-7-13-21,22-14-8-4-9-15-22)23-16-10-5-11-17-23/h3-18H,19H2,1-2H3/q+1 CH$LINK: CAS 52750-95-5 CH$LINK: INCHIKEY COVAQAPAQWRPGO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015005.txt b/BAFG/MSBNK-BAFG-CSL23111015005.txt index 1fd8d7ae605..55ff231e866 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015005.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015005.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=CC[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3)C CH$IUPAC: InChI=1S/C23H24P/c1-20(2)18-19-24(21-12-6-3-7-13-21,22-14-8-4-9-15-22)23-16-10-5-11-17-23/h3-18H,19H2,1-2H3/q+1 CH$LINK: CAS 52750-95-5 CH$LINK: INCHIKEY COVAQAPAQWRPGO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015006.txt b/BAFG/MSBNK-BAFG-CSL23111015006.txt index 8f01704c257..910b239e9f1 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015006.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015006.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=CC[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3)C CH$IUPAC: InChI=1S/C23H24P/c1-20(2)18-19-24(21-12-6-3-7-13-21,22-14-8-4-9-15-22)23-16-10-5-11-17-23/h3-18H,19H2,1-2H3/q+1 CH$LINK: CAS 52750-95-5 CH$LINK: INCHIKEY COVAQAPAQWRPGO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015007.txt b/BAFG/MSBNK-BAFG-CSL23111015007.txt index ab7062d4d55..36661fc4af2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015007.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015007.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=CC[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3)C CH$IUPAC: InChI=1S/C23H24P/c1-20(2)18-19-24(21-12-6-3-7-13-21,22-14-8-4-9-15-22)23-16-10-5-11-17-23/h3-18H,19H2,1-2H3/q+1 CH$LINK: CAS 52750-95-5 CH$LINK: INCHIKEY COVAQAPAQWRPGO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015008.txt b/BAFG/MSBNK-BAFG-CSL23111015008.txt index c3e57d1819f..003f376ed03 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015008.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015008.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=CC[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3)C CH$IUPAC: InChI=1S/C23H24P/c1-20(2)18-19-24(21-12-6-3-7-13-21,22-14-8-4-9-15-22)23-16-10-5-11-17-23/h3-18H,19H2,1-2H3/q+1 CH$LINK: CAS 52750-95-5 CH$LINK: INCHIKEY COVAQAPAQWRPGO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015009.txt b/BAFG/MSBNK-BAFG-CSL23111015009.txt index 1f0fb523e8b..69fdabc7fe3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015009.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015009.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=CC[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3)C CH$IUPAC: InChI=1S/C23H24P/c1-20(2)18-19-24(21-12-6-3-7-13-21,22-14-8-4-9-15-22)23-16-10-5-11-17-23/h3-18H,19H2,1-2H3/q+1 CH$LINK: CAS 52750-95-5 CH$LINK: INCHIKEY COVAQAPAQWRPGO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015010.txt b/BAFG/MSBNK-BAFG-CSL23111015010.txt index 67479593fca..b320ad160d4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015010.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015010.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=CC[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3)C CH$IUPAC: InChI=1S/C23H24P/c1-20(2)18-19-24(21-12-6-3-7-13-21,22-14-8-4-9-15-22)23-16-10-5-11-17-23/h3-18H,19H2,1-2H3/q+1 CH$LINK: CAS 52750-95-5 CH$LINK: INCHIKEY COVAQAPAQWRPGO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015011.txt b/BAFG/MSBNK-BAFG-CSL23111015011.txt index 41d5948b8eb..7751dcbc55d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015011.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015011.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=CC[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3)C CH$IUPAC: InChI=1S/C23H24P/c1-20(2)18-19-24(21-12-6-3-7-13-21,22-14-8-4-9-15-22)23-16-10-5-11-17-23/h3-18H,19H2,1-2H3/q+1 CH$LINK: CAS 52750-95-5 CH$LINK: INCHIKEY COVAQAPAQWRPGO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015012.txt b/BAFG/MSBNK-BAFG-CSL23111015012.txt index 38dfd8193d6..6ec07bb0ca6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015012.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015012.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=CC[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3)C CH$IUPAC: InChI=1S/C23H24P/c1-20(2)18-19-24(21-12-6-3-7-13-21,22-14-8-4-9-15-22)23-16-10-5-11-17-23/h3-18H,19H2,1-2H3/q+1 CH$LINK: CAS 52750-95-5 CH$LINK: INCHIKEY COVAQAPAQWRPGO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015013.txt b/BAFG/MSBNK-BAFG-CSL23111015013.txt index f10fc72842b..035c08a987d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015013.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015013.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=CC[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3)C CH$IUPAC: InChI=1S/C23H24P/c1-20(2)18-19-24(21-12-6-3-7-13-21,22-14-8-4-9-15-22)23-16-10-5-11-17-23/h3-18H,19H2,1-2H3/q+1 CH$LINK: CAS 52750-95-5 CH$LINK: INCHIKEY COVAQAPAQWRPGO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015014.txt b/BAFG/MSBNK-BAFG-CSL23111015014.txt index 9aa00d27c8c..4741db0d290 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015014.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015014.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=CC[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3)C CH$IUPAC: InChI=1S/C23H24P/c1-20(2)18-19-24(21-12-6-3-7-13-21,22-14-8-4-9-15-22)23-16-10-5-11-17-23/h3-18H,19H2,1-2H3/q+1 CH$LINK: CAS 52750-95-5 CH$LINK: INCHIKEY COVAQAPAQWRPGO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015015.txt b/BAFG/MSBNK-BAFG-CSL23111015015.txt index cd1cf9d69ab..963fdcc95f3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015015.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015015.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=CC[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3)C CH$IUPAC: InChI=1S/C23H24P/c1-20(2)18-19-24(21-12-6-3-7-13-21,22-14-8-4-9-15-22)23-16-10-5-11-17-23/h3-18H,19H2,1-2H3/q+1 CH$LINK: CAS 52750-95-5 CH$LINK: INCHIKEY COVAQAPAQWRPGO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015016.txt b/BAFG/MSBNK-BAFG-CSL23111015016.txt index 04a36309c3e..afbbf199714 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015016.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015016.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=CC[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3)C CH$IUPAC: InChI=1S/C23H24P/c1-20(2)18-19-24(21-12-6-3-7-13-21,22-14-8-4-9-15-22)23-16-10-5-11-17-23/h3-18H,19H2,1-2H3/q+1 CH$LINK: CAS 52750-95-5 CH$LINK: INCHIKEY COVAQAPAQWRPGO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015017.txt b/BAFG/MSBNK-BAFG-CSL23111015017.txt index 73085f789a4..eb2c7c77724 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015017.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015017.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=CC[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3)C CH$IUPAC: InChI=1S/C23H24P/c1-20(2)18-19-24(21-12-6-3-7-13-21,22-14-8-4-9-15-22)23-16-10-5-11-17-23/h3-18H,19H2,1-2H3/q+1 CH$LINK: CAS 52750-95-5 CH$LINK: INCHIKEY COVAQAPAQWRPGO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015018.txt b/BAFG/MSBNK-BAFG-CSL23111015018.txt index 9f70f886849..224c3f7a315 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015018.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015018.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O CH$IUPAC: InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3 CH$LINK: CAS 97281-36-2 CH$LINK: INCHIKEY ASWBNKHCZGQVJV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002213; Organic compounds; Lipids and lipid-like molecules; Glycerophospholipids; Glycerophosphocholines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015019.txt b/BAFG/MSBNK-BAFG-CSL23111015019.txt index d019deafee4..874f23a1bac 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015019.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015019.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O CH$IUPAC: InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3 CH$LINK: CAS 97281-36-2 CH$LINK: INCHIKEY ASWBNKHCZGQVJV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002213; Organic compounds; Lipids and lipid-like molecules; Glycerophospholipids; Glycerophosphocholines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015020.txt b/BAFG/MSBNK-BAFG-CSL23111015020.txt index 2871d198729..27deaa2bacb 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015020.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015020.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O CH$IUPAC: InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3 CH$LINK: CAS 97281-36-2 CH$LINK: INCHIKEY ASWBNKHCZGQVJV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002213; Organic compounds; Lipids and lipid-like molecules; Glycerophospholipids; Glycerophosphocholines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015021.txt b/BAFG/MSBNK-BAFG-CSL23111015021.txt index 2e9fbc88b4e..cf481e3203b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015021.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015021.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O CH$IUPAC: InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3 CH$LINK: CAS 97281-36-2 CH$LINK: INCHIKEY ASWBNKHCZGQVJV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002213; Organic compounds; Lipids and lipid-like molecules; Glycerophospholipids; Glycerophosphocholines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015022.txt b/BAFG/MSBNK-BAFG-CSL23111015022.txt index 56e2de967a0..aba9b252347 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015022.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015022.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O CH$IUPAC: InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3 CH$LINK: CAS 97281-36-2 CH$LINK: INCHIKEY ASWBNKHCZGQVJV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002213; Organic compounds; Lipids and lipid-like molecules; Glycerophospholipids; Glycerophosphocholines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015023.txt b/BAFG/MSBNK-BAFG-CSL23111015023.txt index 72f010f91df..60d0ea5f419 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015023.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015023.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O CH$IUPAC: InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3 CH$LINK: CAS 97281-36-2 CH$LINK: INCHIKEY ASWBNKHCZGQVJV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002213; Organic compounds; Lipids and lipid-like molecules; Glycerophospholipids; Glycerophosphocholines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015024.txt b/BAFG/MSBNK-BAFG-CSL23111015024.txt index e99097df4f1..7efc4212062 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015024.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015024.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O CH$IUPAC: InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3 CH$LINK: CAS 97281-36-2 CH$LINK: INCHIKEY ASWBNKHCZGQVJV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002213; Organic compounds; Lipids and lipid-like molecules; Glycerophospholipids; Glycerophosphocholines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015025.txt b/BAFG/MSBNK-BAFG-CSL23111015025.txt index 088d6f55c2b..42b4addb1fc 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015025.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015025.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O CH$IUPAC: InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3 CH$LINK: CAS 97281-36-2 CH$LINK: INCHIKEY ASWBNKHCZGQVJV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002213; Organic compounds; Lipids and lipid-like molecules; Glycerophospholipids; Glycerophosphocholines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015026.txt b/BAFG/MSBNK-BAFG-CSL23111015026.txt index 72dfb00d1f3..52909021f5b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015026.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015026.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O CH$IUPAC: InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3 CH$LINK: CAS 97281-36-2 CH$LINK: INCHIKEY ASWBNKHCZGQVJV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002213; Organic compounds; Lipids and lipid-like molecules; Glycerophospholipids; Glycerophosphocholines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015043.txt b/BAFG/MSBNK-BAFG-CSL23111015043.txt index 84a92c61600..c5598f78842 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015043.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015043.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O CH$IUPAC: InChI=1S/C22H46NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-22(25)28-19-21(24)20-30-31(26,27)29-18-17-23(2,3)4/h21,24H,5-20H2,1-4H3 CH$LINK: CAS 20559-16-4 CH$LINK: INCHIKEY VXUOFDJKYGDUJI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002213; Organic compounds; Lipids and lipid-like molecules; Glycerophospholipids; Glycerophosphocholines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015044.txt b/BAFG/MSBNK-BAFG-CSL23111015044.txt index ef575c13fcf..ab9995f3958 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015044.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015044.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O CH$IUPAC: InChI=1S/C22H46NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-22(25)28-19-21(24)20-30-31(26,27)29-18-17-23(2,3)4/h21,24H,5-20H2,1-4H3 CH$LINK: CAS 20559-16-4 CH$LINK: INCHIKEY VXUOFDJKYGDUJI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002213; Organic compounds; Lipids and lipid-like molecules; Glycerophospholipids; Glycerophosphocholines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015045.txt b/BAFG/MSBNK-BAFG-CSL23111015045.txt index 6e27ea70ed0..8cbbc6750b2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015045.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015045.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O CH$IUPAC: InChI=1S/C22H46NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-22(25)28-19-21(24)20-30-31(26,27)29-18-17-23(2,3)4/h21,24H,5-20H2,1-4H3 CH$LINK: CAS 20559-16-4 CH$LINK: INCHIKEY VXUOFDJKYGDUJI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002213; Organic compounds; Lipids and lipid-like molecules; Glycerophospholipids; Glycerophosphocholines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015046.txt b/BAFG/MSBNK-BAFG-CSL23111015046.txt index ce49b95c3c4..bf80cdfe685 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015046.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015046.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O CH$IUPAC: InChI=1S/C22H46NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-22(25)28-19-21(24)20-30-31(26,27)29-18-17-23(2,3)4/h21,24H,5-20H2,1-4H3 CH$LINK: CAS 20559-16-4 CH$LINK: INCHIKEY VXUOFDJKYGDUJI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002213; Organic compounds; Lipids and lipid-like molecules; Glycerophospholipids; Glycerophosphocholines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015047.txt b/BAFG/MSBNK-BAFG-CSL23111015047.txt index 6198363bb77..9eb877e43da 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015047.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015047.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O CH$IUPAC: InChI=1S/C22H46NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-22(25)28-19-21(24)20-30-31(26,27)29-18-17-23(2,3)4/h21,24H,5-20H2,1-4H3 CH$LINK: CAS 20559-16-4 CH$LINK: INCHIKEY VXUOFDJKYGDUJI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002213; Organic compounds; Lipids and lipid-like molecules; Glycerophospholipids; Glycerophosphocholines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015048.txt b/BAFG/MSBNK-BAFG-CSL23111015048.txt index adb48962dbb..16d1f874472 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015048.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015048.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O CH$IUPAC: InChI=1S/C22H46NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-22(25)28-19-21(24)20-30-31(26,27)29-18-17-23(2,3)4/h21,24H,5-20H2,1-4H3 CH$LINK: CAS 20559-16-4 CH$LINK: INCHIKEY VXUOFDJKYGDUJI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002213; Organic compounds; Lipids and lipid-like molecules; Glycerophospholipids; Glycerophosphocholines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015049.txt b/BAFG/MSBNK-BAFG-CSL23111015049.txt index 8e93f38a422..3391785c1ed 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015049.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015049.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O CH$IUPAC: InChI=1S/C22H46NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-22(25)28-19-21(24)20-30-31(26,27)29-18-17-23(2,3)4/h21,24H,5-20H2,1-4H3 CH$LINK: CAS 20559-16-4 CH$LINK: INCHIKEY VXUOFDJKYGDUJI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002213; Organic compounds; Lipids and lipid-like molecules; Glycerophospholipids; Glycerophosphocholines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015050.txt b/BAFG/MSBNK-BAFG-CSL23111015050.txt index 18b0d0d2425..6c463f0ce1d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015050.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015050.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O CH$IUPAC: InChI=1S/C22H46NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-22(25)28-19-21(24)20-30-31(26,27)29-18-17-23(2,3)4/h21,24H,5-20H2,1-4H3 CH$LINK: CAS 20559-16-4 CH$LINK: INCHIKEY VXUOFDJKYGDUJI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002213; Organic compounds; Lipids and lipid-like molecules; Glycerophospholipids; Glycerophosphocholines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015051.txt b/BAFG/MSBNK-BAFG-CSL23111015051.txt index c68e7ac1305..29bf2b0d2f5 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015051.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015051.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O CH$IUPAC: InChI=1S/C22H46NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-22(25)28-19-21(24)20-30-31(26,27)29-18-17-23(2,3)4/h21,24H,5-20H2,1-4H3 CH$LINK: CAS 20559-16-4 CH$LINK: INCHIKEY VXUOFDJKYGDUJI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002213; Organic compounds; Lipids and lipid-like molecules; Glycerophospholipids; Glycerophosphocholines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015052.txt b/BAFG/MSBNK-BAFG-CSL23111015052.txt index fa6726765a9..6085fe36afd 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015052.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015052.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O CH$IUPAC: InChI=1S/C22H46NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-22(25)28-19-21(24)20-30-31(26,27)29-18-17-23(2,3)4/h21,24H,5-20H2,1-4H3 CH$LINK: CAS 20559-16-4 CH$LINK: INCHIKEY VXUOFDJKYGDUJI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002213; Organic compounds; Lipids and lipid-like molecules; Glycerophospholipids; Glycerophosphocholines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015053.txt b/BAFG/MSBNK-BAFG-CSL23111015053.txt index ba0613d1e61..0b8d048edfc 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015053.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015053.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O CH$IUPAC: InChI=1S/C22H46NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-22(25)28-19-21(24)20-30-31(26,27)29-18-17-23(2,3)4/h21,24H,5-20H2,1-4H3 CH$LINK: CAS 20559-16-4 CH$LINK: INCHIKEY VXUOFDJKYGDUJI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002213; Organic compounds; Lipids and lipid-like molecules; Glycerophospholipids; Glycerophosphocholines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015054.txt b/BAFG/MSBNK-BAFG-CSL23111015054.txt index 7dfa679bbb0..81d4cebdb93 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015054.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015054.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O CH$IUPAC: InChI=1S/C22H46NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-22(25)28-19-21(24)20-30-31(26,27)29-18-17-23(2,3)4/h21,24H,5-20H2,1-4H3 CH$LINK: CAS 20559-16-4 CH$LINK: INCHIKEY VXUOFDJKYGDUJI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002213; Organic compounds; Lipids and lipid-like molecules; Glycerophospholipids; Glycerophosphocholines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015055.txt b/BAFG/MSBNK-BAFG-CSL23111015055.txt index 2132f234d33..8981bd963d8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015055.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015055.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O CH$IUPAC: InChI=1S/C22H46NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-22(25)28-19-21(24)20-30-31(26,27)29-18-17-23(2,3)4/h21,24H,5-20H2,1-4H3 CH$LINK: CAS 20559-16-4 CH$LINK: INCHIKEY VXUOFDJKYGDUJI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002213; Organic compounds; Lipids and lipid-like molecules; Glycerophospholipids; Glycerophosphocholines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015056.txt b/BAFG/MSBNK-BAFG-CSL23111015056.txt index 48509ddf37d..603d70b11cb 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015056.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015056.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O CH$IUPAC: InChI=1S/C22H46NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-22(25)28-19-21(24)20-30-31(26,27)29-18-17-23(2,3)4/h21,24H,5-20H2,1-4H3 CH$LINK: CAS 20559-16-4 CH$LINK: INCHIKEY VXUOFDJKYGDUJI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002213; Organic compounds; Lipids and lipid-like molecules; Glycerophospholipids; Glycerophosphocholines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015057.txt b/BAFG/MSBNK-BAFG-CSL23111015057.txt index 4bc9140c101..d66076c937a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015057.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015057.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O CH$IUPAC: InChI=1S/C22H46NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-22(25)28-19-21(24)20-30-31(26,27)29-18-17-23(2,3)4/h21,24H,5-20H2,1-4H3 CH$LINK: CAS 20559-16-4 CH$LINK: INCHIKEY VXUOFDJKYGDUJI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002213; Organic compounds; Lipids and lipid-like molecules; Glycerophospholipids; Glycerophosphocholines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015058.txt b/BAFG/MSBNK-BAFG-CSL23111015058.txt index fe1293fb479..8ec43fa7d91 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015058.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015058.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O CH$IUPAC: InChI=1S/C22H46NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-22(25)28-19-21(24)20-30-31(26,27)29-18-17-23(2,3)4/h21,24H,5-20H2,1-4H3 CH$LINK: CAS 20559-16-4 CH$LINK: INCHIKEY VXUOFDJKYGDUJI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002213; Organic compounds; Lipids and lipid-like molecules; Glycerophospholipids; Glycerophosphocholines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015074.txt b/BAFG/MSBNK-BAFG-CSL23111015074.txt index 0e9d4210e0d..cc55f65991f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015074.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015074.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=C(N=C(C(=O)N1)C(=O)N)F CH$IUPAC: InChI=1S/C5H4FN3O2/c6-2-1-8-5(11)3(9-2)4(7)10/h1H,(H2,7,10)(H,8,11) CH$LINK: CAS 259793-96-9 CH$LINK: INCHIKEY ZCGNOVWYSGBHAU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000067; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015075.txt b/BAFG/MSBNK-BAFG-CSL23111015075.txt index 356decae8bc..433ce29ead6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015075.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015075.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=C(N=C(C(=O)N1)C(=O)N)F CH$IUPAC: InChI=1S/C5H4FN3O2/c6-2-1-8-5(11)3(9-2)4(7)10/h1H,(H2,7,10)(H,8,11) CH$LINK: CAS 259793-96-9 CH$LINK: INCHIKEY ZCGNOVWYSGBHAU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000067; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015076.txt b/BAFG/MSBNK-BAFG-CSL23111015076.txt index 92d02fd57ab..a8a82afd6b1 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015076.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015076.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=C(N=C(C(=O)N1)C(=O)N)F CH$IUPAC: InChI=1S/C5H4FN3O2/c6-2-1-8-5(11)3(9-2)4(7)10/h1H,(H2,7,10)(H,8,11) CH$LINK: CAS 259793-96-9 CH$LINK: INCHIKEY ZCGNOVWYSGBHAU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000067; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015077.txt b/BAFG/MSBNK-BAFG-CSL23111015077.txt index e52c29dc500..6781fb80f0c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015077.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015077.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=C(N=C(C(=O)N1)C(=O)N)F CH$IUPAC: InChI=1S/C5H4FN3O2/c6-2-1-8-5(11)3(9-2)4(7)10/h1H,(H2,7,10)(H,8,11) CH$LINK: CAS 259793-96-9 CH$LINK: INCHIKEY ZCGNOVWYSGBHAU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000067; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015078.txt b/BAFG/MSBNK-BAFG-CSL23111015078.txt index 82f2f8cbb7f..e1c9f4ea108 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015078.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015078.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=C(N=C(C(=O)N1)C(=O)N)F CH$IUPAC: InChI=1S/C5H4FN3O2/c6-2-1-8-5(11)3(9-2)4(7)10/h1H,(H2,7,10)(H,8,11) CH$LINK: CAS 259793-96-9 CH$LINK: INCHIKEY ZCGNOVWYSGBHAU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000067; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015079.txt b/BAFG/MSBNK-BAFG-CSL23111015079.txt index 95bf1460df5..93cfb56c28a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015079.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015079.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=C(N=C(C(=O)N1)C(=O)N)F CH$IUPAC: InChI=1S/C5H4FN3O2/c6-2-1-8-5(11)3(9-2)4(7)10/h1H,(H2,7,10)(H,8,11) CH$LINK: CAS 259793-96-9 CH$LINK: INCHIKEY ZCGNOVWYSGBHAU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000067; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015080.txt b/BAFG/MSBNK-BAFG-CSL23111015080.txt index 5b275af420f..be344b34729 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015080.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015080.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=C(N=C(C(=O)N1)C(=O)N)F CH$IUPAC: InChI=1S/C5H4FN3O2/c6-2-1-8-5(11)3(9-2)4(7)10/h1H,(H2,7,10)(H,8,11) CH$LINK: CAS 259793-96-9 CH$LINK: INCHIKEY ZCGNOVWYSGBHAU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000067; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015081.txt b/BAFG/MSBNK-BAFG-CSL23111015081.txt index f3dab66c8af..c2051b2908c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015081.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015081.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=C(N=C(C(=O)N1)C(=O)N)F CH$IUPAC: InChI=1S/C5H4FN3O2/c6-2-1-8-5(11)3(9-2)4(7)10/h1H,(H2,7,10)(H,8,11) CH$LINK: CAS 259793-96-9 CH$LINK: INCHIKEY ZCGNOVWYSGBHAU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000067; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015082.txt b/BAFG/MSBNK-BAFG-CSL23111015082.txt index d23cc7348d2..44be49ba147 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015082.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015082.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=C(N=C(C(=O)N1)C(=O)N)F CH$IUPAC: InChI=1S/C5H4FN3O2/c6-2-1-8-5(11)3(9-2)4(7)10/h1H,(H2,7,10)(H,8,11) CH$LINK: CAS 259793-96-9 CH$LINK: INCHIKEY ZCGNOVWYSGBHAU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000067; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015083.txt b/BAFG/MSBNK-BAFG-CSL23111015083.txt index c9d038f648b..df3cd93f4cc 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015083.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015083.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=C(N=C(C(=O)N1)C(=O)N)F CH$IUPAC: InChI=1S/C5H4FN3O2/c6-2-1-8-5(11)3(9-2)4(7)10/h1H,(H2,7,10)(H,8,11) CH$LINK: CAS 259793-96-9 CH$LINK: INCHIKEY ZCGNOVWYSGBHAU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000067; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015084.txt b/BAFG/MSBNK-BAFG-CSL23111015084.txt index e7b6bb1d64c..deaafecfa48 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015084.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015084.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=C(N=C(C(=O)N1)C(=O)N)F CH$IUPAC: InChI=1S/C5H4FN3O2/c6-2-1-8-5(11)3(9-2)4(7)10/h1H,(H2,7,10)(H,8,11) CH$LINK: CAS 259793-96-9 CH$LINK: INCHIKEY ZCGNOVWYSGBHAU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000067; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015085.txt b/BAFG/MSBNK-BAFG-CSL23111015085.txt index 9f8b64162a0..98fd3899688 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015085.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015085.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=C(N=C(C(=O)N1)C(=O)N)F CH$IUPAC: InChI=1S/C5H4FN3O2/c6-2-1-8-5(11)3(9-2)4(7)10/h1H,(H2,7,10)(H,8,11) CH$LINK: CAS 259793-96-9 CH$LINK: INCHIKEY ZCGNOVWYSGBHAU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000067; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015086.txt b/BAFG/MSBNK-BAFG-CSL23111015086.txt index 26476b7e1c6..6d5d24d4d99 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015086.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015086.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=C(N=C(C(=O)N1)C(=O)N)F CH$IUPAC: InChI=1S/C5H4FN3O2/c6-2-1-8-5(11)3(9-2)4(7)10/h1H,(H2,7,10)(H,8,11) CH$LINK: CAS 259793-96-9 CH$LINK: INCHIKEY ZCGNOVWYSGBHAU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000067; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015087.txt b/BAFG/MSBNK-BAFG-CSL23111015087.txt index 9625f188d61..ad79a225737 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015087.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015087.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=C(N=C(C(=O)N1)C(=O)N)F CH$IUPAC: InChI=1S/C5H4FN3O2/c6-2-1-8-5(11)3(9-2)4(7)10/h1H,(H2,7,10)(H,8,11) CH$LINK: CAS 259793-96-9 CH$LINK: INCHIKEY ZCGNOVWYSGBHAU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000067; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015088.txt b/BAFG/MSBNK-BAFG-CSL23111015088.txt index af5944b8a86..e4ba427bf0a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015088.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015088.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=C(N=C(C(=O)N1)C(=O)N)F CH$IUPAC: InChI=1S/C5H4FN3O2/c6-2-1-8-5(11)3(9-2)4(7)10/h1H,(H2,7,10)(H,8,11) CH$LINK: CAS 259793-96-9 CH$LINK: INCHIKEY ZCGNOVWYSGBHAU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000067; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015089.txt b/BAFG/MSBNK-BAFG-CSL23111015089.txt index 13a9c3078a1..7f2245f16da 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015089.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015089.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=C(N=C(C(=O)N1)C(=O)N)F CH$IUPAC: InChI=1S/C5H4FN3O2/c6-2-1-8-5(11)3(9-2)4(7)10/h1H,(H2,7,10)(H,8,11) CH$LINK: CAS 259793-96-9 CH$LINK: INCHIKEY ZCGNOVWYSGBHAU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000067; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015090.txt b/BAFG/MSBNK-BAFG-CSL23111015090.txt index d6dff39f4c2..7e0f0dabc2f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015090.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015090.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cccc(c1N(CCOC)C(=O)CS(=O)(=O)O)C CH$IUPAC: InChI=1S/C13H19NO5S/c1-10-5-4-6-11(2)13(10)14(7-8-19-3)12(15)9-20(16,17)18/h4-6H,7-9H2,1-3H3,(H,16,17,18) CH$LINK: CAS 1231710-75-0 CH$LINK: INCHIKEY RVSCDWJKJDBFRS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015091.txt b/BAFG/MSBNK-BAFG-CSL23111015091.txt index 768bb966ed4..10e7c0fb96d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015091.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015091.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cccc(c1N(CCOC)C(=O)CS(=O)(=O)O)C CH$IUPAC: InChI=1S/C13H19NO5S/c1-10-5-4-6-11(2)13(10)14(7-8-19-3)12(15)9-20(16,17)18/h4-6H,7-9H2,1-3H3,(H,16,17,18) CH$LINK: CAS 1231710-75-0 CH$LINK: INCHIKEY RVSCDWJKJDBFRS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015092.txt b/BAFG/MSBNK-BAFG-CSL23111015092.txt index 64cde80afaf..bf5ec28b544 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015092.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015092.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cccc(c1N(CCOC)C(=O)CS(=O)(=O)O)C CH$IUPAC: InChI=1S/C13H19NO5S/c1-10-5-4-6-11(2)13(10)14(7-8-19-3)12(15)9-20(16,17)18/h4-6H,7-9H2,1-3H3,(H,16,17,18) CH$LINK: CAS 1231710-75-0 CH$LINK: INCHIKEY RVSCDWJKJDBFRS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015093.txt b/BAFG/MSBNK-BAFG-CSL23111015093.txt index fbd1995f303..d0358e4c261 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015093.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015093.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cccc(c1N(CCOC)C(=O)CS(=O)(=O)O)C CH$IUPAC: InChI=1S/C13H19NO5S/c1-10-5-4-6-11(2)13(10)14(7-8-19-3)12(15)9-20(16,17)18/h4-6H,7-9H2,1-3H3,(H,16,17,18) CH$LINK: CAS 1231710-75-0 CH$LINK: INCHIKEY RVSCDWJKJDBFRS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015094.txt b/BAFG/MSBNK-BAFG-CSL23111015094.txt index dd6b9b41ad4..036f365a8d2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015094.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015094.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cccc(c1N(CCOC)C(=O)CS(=O)(=O)O)C CH$IUPAC: InChI=1S/C13H19NO5S/c1-10-5-4-6-11(2)13(10)14(7-8-19-3)12(15)9-20(16,17)18/h4-6H,7-9H2,1-3H3,(H,16,17,18) CH$LINK: CAS 1231710-75-0 CH$LINK: INCHIKEY RVSCDWJKJDBFRS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015095.txt b/BAFG/MSBNK-BAFG-CSL23111015095.txt index 0fa87dda99a..5f6c2b3cb71 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015095.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015095.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cccc(c1N(CCOC)C(=O)CS(=O)(=O)O)C CH$IUPAC: InChI=1S/C13H19NO5S/c1-10-5-4-6-11(2)13(10)14(7-8-19-3)12(15)9-20(16,17)18/h4-6H,7-9H2,1-3H3,(H,16,17,18) CH$LINK: CAS 1231710-75-0 CH$LINK: INCHIKEY RVSCDWJKJDBFRS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015096.txt b/BAFG/MSBNK-BAFG-CSL23111015096.txt index 5b423c94e3b..a73b386cf6d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015096.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015096.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cccc(c1N(CCOC)C(=O)CS(=O)(=O)O)C CH$IUPAC: InChI=1S/C13H19NO5S/c1-10-5-4-6-11(2)13(10)14(7-8-19-3)12(15)9-20(16,17)18/h4-6H,7-9H2,1-3H3,(H,16,17,18) CH$LINK: CAS 1231710-75-0 CH$LINK: INCHIKEY RVSCDWJKJDBFRS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015097.txt b/BAFG/MSBNK-BAFG-CSL23111015097.txt index 9918b96d28a..b27e8e5c116 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015097.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015097.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cccc(c1N(CCOC)C(=O)CS(=O)(=O)O)C CH$IUPAC: InChI=1S/C13H19NO5S/c1-10-5-4-6-11(2)13(10)14(7-8-19-3)12(15)9-20(16,17)18/h4-6H,7-9H2,1-3H3,(H,16,17,18) CH$LINK: CAS 1231710-75-0 CH$LINK: INCHIKEY RVSCDWJKJDBFRS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015098.txt b/BAFG/MSBNK-BAFG-CSL23111015098.txt index 25811b55338..2e76be4b33f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015098.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015098.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cccc(c1N(CCOC)C(=O)CS(=O)(=O)O)C CH$IUPAC: InChI=1S/C13H19NO5S/c1-10-5-4-6-11(2)13(10)14(7-8-19-3)12(15)9-20(16,17)18/h4-6H,7-9H2,1-3H3,(H,16,17,18) CH$LINK: CAS 1231710-75-0 CH$LINK: INCHIKEY RVSCDWJKJDBFRS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015099.txt b/BAFG/MSBNK-BAFG-CSL23111015099.txt index 28989f8f7bb..ede04bd5230 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015099.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015099.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cccc(c1N(CCOC)C(=O)CS(=O)(=O)O)C CH$IUPAC: InChI=1S/C13H19NO5S/c1-10-5-4-6-11(2)13(10)14(7-8-19-3)12(15)9-20(16,17)18/h4-6H,7-9H2,1-3H3,(H,16,17,18) CH$LINK: CAS 1231710-75-0 CH$LINK: INCHIKEY RVSCDWJKJDBFRS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015100.txt b/BAFG/MSBNK-BAFG-CSL23111015100.txt index 3550b95853b..8f958ec5544 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015100.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015100.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cccc(c1N(CCOC)C(=O)CS(=O)(=O)O)C CH$IUPAC: InChI=1S/C13H19NO5S/c1-10-5-4-6-11(2)13(10)14(7-8-19-3)12(15)9-20(16,17)18/h4-6H,7-9H2,1-3H3,(H,16,17,18) CH$LINK: CAS 1231710-75-0 CH$LINK: INCHIKEY RVSCDWJKJDBFRS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015101.txt b/BAFG/MSBNK-BAFG-CSL23111015101.txt index 19e702dfa7a..7325218418a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015101.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015101.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cccc(c1N(CCOC)C(=O)CS(=O)(=O)O)C CH$IUPAC: InChI=1S/C13H19NO5S/c1-10-5-4-6-11(2)13(10)14(7-8-19-3)12(15)9-20(16,17)18/h4-6H,7-9H2,1-3H3,(H,16,17,18) CH$LINK: CAS 1231710-75-0 CH$LINK: INCHIKEY RVSCDWJKJDBFRS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015102.txt b/BAFG/MSBNK-BAFG-CSL23111015102.txt index 815767d720a..742d225a4ec 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015102.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015102.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cccc(c1N(CCOC)C(=O)CS(=O)(=O)O)C CH$IUPAC: InChI=1S/C13H19NO5S/c1-10-5-4-6-11(2)13(10)14(7-8-19-3)12(15)9-20(16,17)18/h4-6H,7-9H2,1-3H3,(H,16,17,18) CH$LINK: CAS 1231710-75-0 CH$LINK: INCHIKEY RVSCDWJKJDBFRS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015103.txt b/BAFG/MSBNK-BAFG-CSL23111015103.txt index a9ced60e3a9..59837e995cd 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015103.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015103.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cccc(c1N(CCOC)C(=O)CS(=O)(=O)O)C CH$IUPAC: InChI=1S/C13H19NO5S/c1-10-5-4-6-11(2)13(10)14(7-8-19-3)12(15)9-20(16,17)18/h4-6H,7-9H2,1-3H3,(H,16,17,18) CH$LINK: CAS 1231710-75-0 CH$LINK: INCHIKEY RVSCDWJKJDBFRS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015104.txt b/BAFG/MSBNK-BAFG-CSL23111015104.txt index 9500b2969db..17214ba044c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015104.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015104.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cccc(c1N(CCOC)C(=O)CS(=O)(=O)O)C CH$IUPAC: InChI=1S/C13H19NO5S/c1-10-5-4-6-11(2)13(10)14(7-8-19-3)12(15)9-20(16,17)18/h4-6H,7-9H2,1-3H3,(H,16,17,18) CH$LINK: CAS 1231710-75-0 CH$LINK: INCHIKEY RVSCDWJKJDBFRS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015105.txt b/BAFG/MSBNK-BAFG-CSL23111015105.txt index 1ffd7e02f26..6cc6554d44d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015105.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015105.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cccc(c1N(CCOC)C(=O)CS(=O)(=O)O)C CH$IUPAC: InChI=1S/C13H19NO5S/c1-10-5-4-6-11(2)13(10)14(7-8-19-3)12(15)9-20(16,17)18/h4-6H,7-9H2,1-3H3,(H,16,17,18) CH$LINK: CAS 1231710-75-0 CH$LINK: INCHIKEY RVSCDWJKJDBFRS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015106.txt b/BAFG/MSBNK-BAFG-CSL23111015106.txt index 256124bc13a..066bbb999f4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015106.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015106.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C(=O)O)Oc1ccc(cc1)Oc2ccc(cn2)C(F)(F)F CH$IUPAC: InChI=1S/C15H12F3NO4/c1-9(14(20)21)22-11-3-5-12(6-4-11)23-13-7-2-10(8-19-13)15(16,17)18/h2-9H,1H3,(H,20,21) CH$LINK: CAS 69335-91-7 CH$LINK: INCHIKEY YUVKUEAFAVKILW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004676; Organic compounds; Benzenoids; Benzene and substituted derivatives; 2-phenoxypropionic acids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015107.txt b/BAFG/MSBNK-BAFG-CSL23111015107.txt index fd891037624..0269bd3083e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015107.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015107.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C(=O)O)Oc1ccc(cc1)Oc2ccc(cn2)C(F)(F)F CH$IUPAC: InChI=1S/C15H12F3NO4/c1-9(14(20)21)22-11-3-5-12(6-4-11)23-13-7-2-10(8-19-13)15(16,17)18/h2-9H,1H3,(H,20,21) CH$LINK: CAS 69335-91-7 CH$LINK: INCHIKEY YUVKUEAFAVKILW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004676; Organic compounds; Benzenoids; Benzene and substituted derivatives; 2-phenoxypropionic acids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015108.txt b/BAFG/MSBNK-BAFG-CSL23111015108.txt index 95fd01ead7d..f1fc9e3dfcc 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015108.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015108.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C(=O)O)Oc1ccc(cc1)Oc2ccc(cn2)C(F)(F)F CH$IUPAC: InChI=1S/C15H12F3NO4/c1-9(14(20)21)22-11-3-5-12(6-4-11)23-13-7-2-10(8-19-13)15(16,17)18/h2-9H,1H3,(H,20,21) CH$LINK: CAS 69335-91-7 CH$LINK: INCHIKEY YUVKUEAFAVKILW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004676; Organic compounds; Benzenoids; Benzene and substituted derivatives; 2-phenoxypropionic acids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015109.txt b/BAFG/MSBNK-BAFG-CSL23111015109.txt index 6bacf7e606f..b597e5604ec 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015109.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015109.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C(=O)O)Oc1ccc(cc1)Oc2ccc(cn2)C(F)(F)F CH$IUPAC: InChI=1S/C15H12F3NO4/c1-9(14(20)21)22-11-3-5-12(6-4-11)23-13-7-2-10(8-19-13)15(16,17)18/h2-9H,1H3,(H,20,21) CH$LINK: CAS 69335-91-7 CH$LINK: INCHIKEY YUVKUEAFAVKILW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004676; Organic compounds; Benzenoids; Benzene and substituted derivatives; 2-phenoxypropionic acids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015110.txt b/BAFG/MSBNK-BAFG-CSL23111015110.txt index 1ee62a1a45c..c390ab53c69 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015110.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015110.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C(=O)O)Oc1ccc(cc1)Oc2ccc(cn2)C(F)(F)F CH$IUPAC: InChI=1S/C15H12F3NO4/c1-9(14(20)21)22-11-3-5-12(6-4-11)23-13-7-2-10(8-19-13)15(16,17)18/h2-9H,1H3,(H,20,21) CH$LINK: CAS 69335-91-7 CH$LINK: INCHIKEY YUVKUEAFAVKILW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004676; Organic compounds; Benzenoids; Benzene and substituted derivatives; 2-phenoxypropionic acids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015111.txt b/BAFG/MSBNK-BAFG-CSL23111015111.txt index b95b2ea1288..fad50dc63f8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015111.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015111.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C(=O)O)Oc1ccc(cc1)Oc2ccc(cn2)C(F)(F)F CH$IUPAC: InChI=1S/C15H12F3NO4/c1-9(14(20)21)22-11-3-5-12(6-4-11)23-13-7-2-10(8-19-13)15(16,17)18/h2-9H,1H3,(H,20,21) CH$LINK: CAS 69335-91-7 CH$LINK: INCHIKEY YUVKUEAFAVKILW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004676; Organic compounds; Benzenoids; Benzene and substituted derivatives; 2-phenoxypropionic acids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015112.txt b/BAFG/MSBNK-BAFG-CSL23111015112.txt index afe39302568..71d33cfdcf4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015112.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015112.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C(=O)O)Oc1ccc(cc1)Oc2ccc(cn2)C(F)(F)F CH$IUPAC: InChI=1S/C15H12F3NO4/c1-9(14(20)21)22-11-3-5-12(6-4-11)23-13-7-2-10(8-19-13)15(16,17)18/h2-9H,1H3,(H,20,21) CH$LINK: CAS 69335-91-7 CH$LINK: INCHIKEY YUVKUEAFAVKILW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004676; Organic compounds; Benzenoids; Benzene and substituted derivatives; 2-phenoxypropionic acids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015113.txt b/BAFG/MSBNK-BAFG-CSL23111015113.txt index e54295c5c59..804ca1bf86e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015113.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015113.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C(=O)O)Oc1ccc(cc1)Oc2ccc(cn2)C(F)(F)F CH$IUPAC: InChI=1S/C15H12F3NO4/c1-9(14(20)21)22-11-3-5-12(6-4-11)23-13-7-2-10(8-19-13)15(16,17)18/h2-9H,1H3,(H,20,21) CH$LINK: CAS 69335-91-7 CH$LINK: INCHIKEY YUVKUEAFAVKILW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004676; Organic compounds; Benzenoids; Benzene and substituted derivatives; 2-phenoxypropionic acids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015114.txt b/BAFG/MSBNK-BAFG-CSL23111015114.txt index 29ff3b05a59..e88089a2905 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015114.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015114.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C(=O)O)Oc1ccc(cc1)Oc2ccc(cn2)C(F)(F)F CH$IUPAC: InChI=1S/C15H12F3NO4/c1-9(14(20)21)22-11-3-5-12(6-4-11)23-13-7-2-10(8-19-13)15(16,17)18/h2-9H,1H3,(H,20,21) CH$LINK: CAS 69335-91-7 CH$LINK: INCHIKEY YUVKUEAFAVKILW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004676; Organic compounds; Benzenoids; Benzene and substituted derivatives; 2-phenoxypropionic acids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015115.txt b/BAFG/MSBNK-BAFG-CSL23111015115.txt index 30799402ed7..d725922861e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015115.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015115.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C(=O)O)Oc1ccc(cc1)Oc2ccc(cn2)C(F)(F)F CH$IUPAC: InChI=1S/C15H12F3NO4/c1-9(14(20)21)22-11-3-5-12(6-4-11)23-13-7-2-10(8-19-13)15(16,17)18/h2-9H,1H3,(H,20,21) CH$LINK: CAS 69335-91-7 CH$LINK: INCHIKEY YUVKUEAFAVKILW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004676; Organic compounds; Benzenoids; Benzene and substituted derivatives; 2-phenoxypropionic acids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015116.txt b/BAFG/MSBNK-BAFG-CSL23111015116.txt index 5800222bf8f..a0775995795 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015116.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015116.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C(=O)O)Oc1ccc(cc1)Oc2ccc(cn2)C(F)(F)F CH$IUPAC: InChI=1S/C15H12F3NO4/c1-9(14(20)21)22-11-3-5-12(6-4-11)23-13-7-2-10(8-19-13)15(16,17)18/h2-9H,1H3,(H,20,21) CH$LINK: CAS 69335-91-7 CH$LINK: INCHIKEY YUVKUEAFAVKILW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004676; Organic compounds; Benzenoids; Benzene and substituted derivatives; 2-phenoxypropionic acids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015117.txt b/BAFG/MSBNK-BAFG-CSL23111015117.txt index 1ca101e5208..90ca31d5757 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015117.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015117.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C(=O)O)Oc1ccc(cc1)Oc2ccc(cn2)C(F)(F)F CH$IUPAC: InChI=1S/C15H12F3NO4/c1-9(14(20)21)22-11-3-5-12(6-4-11)23-13-7-2-10(8-19-13)15(16,17)18/h2-9H,1H3,(H,20,21) CH$LINK: CAS 69335-91-7 CH$LINK: INCHIKEY YUVKUEAFAVKILW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004676; Organic compounds; Benzenoids; Benzene and substituted derivatives; 2-phenoxypropionic acids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015118.txt b/BAFG/MSBNK-BAFG-CSL23111015118.txt index 7b91d6dde36..d71af0ea8d9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015118.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015118.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C(=O)O)Oc1ccc(cc1)Oc2ccc(cn2)C(F)(F)F CH$IUPAC: InChI=1S/C15H12F3NO4/c1-9(14(20)21)22-11-3-5-12(6-4-11)23-13-7-2-10(8-19-13)15(16,17)18/h2-9H,1H3,(H,20,21) CH$LINK: CAS 69335-91-7 CH$LINK: INCHIKEY YUVKUEAFAVKILW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004676; Organic compounds; Benzenoids; Benzene and substituted derivatives; 2-phenoxypropionic acids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015119.txt b/BAFG/MSBNK-BAFG-CSL23111015119.txt index 27856e52317..3f53bd3907b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015119.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015119.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C(=O)O)Oc1ccc(cc1)Oc2ccc(cn2)C(F)(F)F CH$IUPAC: InChI=1S/C15H12F3NO4/c1-9(14(20)21)22-11-3-5-12(6-4-11)23-13-7-2-10(8-19-13)15(16,17)18/h2-9H,1H3,(H,20,21) CH$LINK: CAS 69335-91-7 CH$LINK: INCHIKEY YUVKUEAFAVKILW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004676; Organic compounds; Benzenoids; Benzene and substituted derivatives; 2-phenoxypropionic acids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015120.txt b/BAFG/MSBNK-BAFG-CSL23111015120.txt index 14334d72e92..e188fd82cc3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015120.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015120.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C(=O)O)Oc1ccc(cc1)Oc2ccc(cn2)C(F)(F)F CH$IUPAC: InChI=1S/C15H12F3NO4/c1-9(14(20)21)22-11-3-5-12(6-4-11)23-13-7-2-10(8-19-13)15(16,17)18/h2-9H,1H3,(H,20,21) CH$LINK: CAS 69335-91-7 CH$LINK: INCHIKEY YUVKUEAFAVKILW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004676; Organic compounds; Benzenoids; Benzene and substituted derivatives; 2-phenoxypropionic acids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015121.txt b/BAFG/MSBNK-BAFG-CSL23111015121.txt index ba5e60c9ca9..15bdc357bd3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015121.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015121.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C(=O)O)Oc1ccc(cc1)Oc2ccc(cn2)C(F)(F)F CH$IUPAC: InChI=1S/C15H12F3NO4/c1-9(14(20)21)22-11-3-5-12(6-4-11)23-13-7-2-10(8-19-13)15(16,17)18/h2-9H,1H3,(H,20,21) CH$LINK: CAS 69335-91-7 CH$LINK: INCHIKEY YUVKUEAFAVKILW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004676; Organic compounds; Benzenoids; Benzene and substituted derivatives; 2-phenoxypropionic acids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015122.txt b/BAFG/MSBNK-BAFG-CSL23111015122.txt index 67b6c008754..c0234430684 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015122.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015122.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC(=O)O CH$IUPAC: InChI=1S/C29H56NO10P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-20-28(33)37-24-26(40-29(34)21-18-19-27(31)32)25-39-41(35,36)38-23-22-30(2,3)4/h26H,5-25H2,1-4H3,(H-,31,32,35,36) CH$LINK: CAS 89947-79-5 CH$LINK: INCHIKEY CDZVJFRXJAUXPP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002213; Organic compounds; Lipids and lipid-like molecules; Glycerophospholipids; Glycerophosphocholines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015123.txt b/BAFG/MSBNK-BAFG-CSL23111015123.txt index 2e058aacba2..da75188115e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015123.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015123.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC(=O)O CH$IUPAC: InChI=1S/C29H56NO10P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-20-28(33)37-24-26(40-29(34)21-18-19-27(31)32)25-39-41(35,36)38-23-22-30(2,3)4/h26H,5-25H2,1-4H3,(H-,31,32,35,36) CH$LINK: CAS 89947-79-5 CH$LINK: INCHIKEY CDZVJFRXJAUXPP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002213; Organic compounds; Lipids and lipid-like molecules; Glycerophospholipids; Glycerophosphocholines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015124.txt b/BAFG/MSBNK-BAFG-CSL23111015124.txt index 67b11f851ca..ed4f3bc4e49 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015124.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015124.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC(=O)O CH$IUPAC: InChI=1S/C29H56NO10P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-20-28(33)37-24-26(40-29(34)21-18-19-27(31)32)25-39-41(35,36)38-23-22-30(2,3)4/h26H,5-25H2,1-4H3,(H-,31,32,35,36) CH$LINK: CAS 89947-79-5 CH$LINK: INCHIKEY CDZVJFRXJAUXPP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002213; Organic compounds; Lipids and lipid-like molecules; Glycerophospholipids; Glycerophosphocholines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015125.txt b/BAFG/MSBNK-BAFG-CSL23111015125.txt index 8bb3414bebe..b661aba7ee9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015125.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015125.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC(=O)O CH$IUPAC: InChI=1S/C29H56NO10P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-20-28(33)37-24-26(40-29(34)21-18-19-27(31)32)25-39-41(35,36)38-23-22-30(2,3)4/h26H,5-25H2,1-4H3,(H-,31,32,35,36) CH$LINK: CAS 89947-79-5 CH$LINK: INCHIKEY CDZVJFRXJAUXPP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002213; Organic compounds; Lipids and lipid-like molecules; Glycerophospholipids; Glycerophosphocholines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015126.txt b/BAFG/MSBNK-BAFG-CSL23111015126.txt index fb14ddc1a75..207a0e82a98 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015126.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015126.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC(=O)O CH$IUPAC: InChI=1S/C29H56NO10P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-20-28(33)37-24-26(40-29(34)21-18-19-27(31)32)25-39-41(35,36)38-23-22-30(2,3)4/h26H,5-25H2,1-4H3,(H-,31,32,35,36) CH$LINK: CAS 89947-79-5 CH$LINK: INCHIKEY CDZVJFRXJAUXPP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002213; Organic compounds; Lipids and lipid-like molecules; Glycerophospholipids; Glycerophosphocholines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015127.txt b/BAFG/MSBNK-BAFG-CSL23111015127.txt index 15b0aad597f..f37769440c2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015127.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015127.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC(=O)O CH$IUPAC: InChI=1S/C29H56NO10P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-20-28(33)37-24-26(40-29(34)21-18-19-27(31)32)25-39-41(35,36)38-23-22-30(2,3)4/h26H,5-25H2,1-4H3,(H-,31,32,35,36) CH$LINK: CAS 89947-79-5 CH$LINK: INCHIKEY CDZVJFRXJAUXPP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002213; Organic compounds; Lipids and lipid-like molecules; Glycerophospholipids; Glycerophosphocholines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015128.txt b/BAFG/MSBNK-BAFG-CSL23111015128.txt index b5f8e0cf8c0..45d6c735390 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015128.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015128.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC(=O)O CH$IUPAC: InChI=1S/C29H56NO10P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-20-28(33)37-24-26(40-29(34)21-18-19-27(31)32)25-39-41(35,36)38-23-22-30(2,3)4/h26H,5-25H2,1-4H3,(H-,31,32,35,36) CH$LINK: CAS 89947-79-5 CH$LINK: INCHIKEY CDZVJFRXJAUXPP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002213; Organic compounds; Lipids and lipid-like molecules; Glycerophospholipids; Glycerophosphocholines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015129.txt b/BAFG/MSBNK-BAFG-CSL23111015129.txt index 9bd7ee08581..19175f4ab5d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015129.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015129.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC(=O)O CH$IUPAC: InChI=1S/C29H56NO10P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-20-28(33)37-24-26(40-29(34)21-18-19-27(31)32)25-39-41(35,36)38-23-22-30(2,3)4/h26H,5-25H2,1-4H3,(H-,31,32,35,36) CH$LINK: CAS 89947-79-5 CH$LINK: INCHIKEY CDZVJFRXJAUXPP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002213; Organic compounds; Lipids and lipid-like molecules; Glycerophospholipids; Glycerophosphocholines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015130.txt b/BAFG/MSBNK-BAFG-CSL23111015130.txt index deb56f5148e..5df0b530760 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015130.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015130.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC(=O)O CH$IUPAC: InChI=1S/C29H56NO10P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-20-28(33)37-24-26(40-29(34)21-18-19-27(31)32)25-39-41(35,36)38-23-22-30(2,3)4/h26H,5-25H2,1-4H3,(H-,31,32,35,36) CH$LINK: CAS 89947-79-5 CH$LINK: INCHIKEY CDZVJFRXJAUXPP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002213; Organic compounds; Lipids and lipid-like molecules; Glycerophospholipids; Glycerophosphocholines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015131.txt b/BAFG/MSBNK-BAFG-CSL23111015131.txt index 39a9d912008..435281783f1 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015131.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015131.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC(=O)O CH$IUPAC: InChI=1S/C29H56NO10P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-20-28(33)37-24-26(40-29(34)21-18-19-27(31)32)25-39-41(35,36)38-23-22-30(2,3)4/h26H,5-25H2,1-4H3,(H-,31,32,35,36) CH$LINK: CAS 89947-79-5 CH$LINK: INCHIKEY CDZVJFRXJAUXPP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002213; Organic compounds; Lipids and lipid-like molecules; Glycerophospholipids; Glycerophosphocholines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015132.txt b/BAFG/MSBNK-BAFG-CSL23111015132.txt index feb10ffd641..c97560b3122 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015132.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015132.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC(=O)O CH$IUPAC: InChI=1S/C29H56NO10P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-20-28(33)37-24-26(40-29(34)21-18-19-27(31)32)25-39-41(35,36)38-23-22-30(2,3)4/h26H,5-25H2,1-4H3,(H-,31,32,35,36) CH$LINK: CAS 89947-79-5 CH$LINK: INCHIKEY CDZVJFRXJAUXPP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002213; Organic compounds; Lipids and lipid-like molecules; Glycerophospholipids; Glycerophosphocholines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015133.txt b/BAFG/MSBNK-BAFG-CSL23111015133.txt index 5bbe922ffac..8c9c040ee06 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015133.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015133.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC(=O)O CH$IUPAC: InChI=1S/C29H56NO10P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-20-28(33)37-24-26(40-29(34)21-18-19-27(31)32)25-39-41(35,36)38-23-22-30(2,3)4/h26H,5-25H2,1-4H3,(H-,31,32,35,36) CH$LINK: CAS 89947-79-5 CH$LINK: INCHIKEY CDZVJFRXJAUXPP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002213; Organic compounds; Lipids and lipid-like molecules; Glycerophospholipids; Glycerophosphocholines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015134.txt b/BAFG/MSBNK-BAFG-CSL23111015134.txt index 9be40f2583c..43772a3d7b3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015134.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015134.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC(=O)O CH$IUPAC: InChI=1S/C29H56NO10P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-20-28(33)37-24-26(40-29(34)21-18-19-27(31)32)25-39-41(35,36)38-23-22-30(2,3)4/h26H,5-25H2,1-4H3,(H-,31,32,35,36) CH$LINK: CAS 89947-79-5 CH$LINK: INCHIKEY CDZVJFRXJAUXPP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002213; Organic compounds; Lipids and lipid-like molecules; Glycerophospholipids; Glycerophosphocholines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015135.txt b/BAFG/MSBNK-BAFG-CSL23111015135.txt index ae0a25666d0..e58663fa6da 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015135.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015135.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC(=O)O CH$IUPAC: InChI=1S/C29H56NO10P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-20-28(33)37-24-26(40-29(34)21-18-19-27(31)32)25-39-41(35,36)38-23-22-30(2,3)4/h26H,5-25H2,1-4H3,(H-,31,32,35,36) CH$LINK: CAS 89947-79-5 CH$LINK: INCHIKEY CDZVJFRXJAUXPP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002213; Organic compounds; Lipids and lipid-like molecules; Glycerophospholipids; Glycerophosphocholines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015136.txt b/BAFG/MSBNK-BAFG-CSL23111015136.txt index 02b69d3ec9f..d80a9730487 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015136.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015136.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC(=O)O CH$IUPAC: InChI=1S/C29H56NO10P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-20-28(33)37-24-26(40-29(34)21-18-19-27(31)32)25-39-41(35,36)38-23-22-30(2,3)4/h26H,5-25H2,1-4H3,(H-,31,32,35,36) CH$LINK: CAS 89947-79-5 CH$LINK: INCHIKEY CDZVJFRXJAUXPP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002213; Organic compounds; Lipids and lipid-like molecules; Glycerophospholipids; Glycerophosphocholines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015137.txt b/BAFG/MSBNK-BAFG-CSL23111015137.txt index a4717e6833d..e49347da409 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015137.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015137.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC(=O)O CH$IUPAC: InChI=1S/C29H56NO10P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-20-28(33)37-24-26(40-29(34)21-18-19-27(31)32)25-39-41(35,36)38-23-22-30(2,3)4/h26H,5-25H2,1-4H3,(H-,31,32,35,36) CH$LINK: CAS 89947-79-5 CH$LINK: INCHIKEY CDZVJFRXJAUXPP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002213; Organic compounds; Lipids and lipid-like molecules; Glycerophospholipids; Glycerophosphocholines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015138.txt b/BAFG/MSBNK-BAFG-CSL23111015138.txt index 1ac1d5e39fd..9cdce6896e9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015138.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015138.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C=C(C=CC2=C1)S(=O)(=O)O CH$IUPAC: InChI=1S/C10H8O3S/c11-14(12,13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,11,12,13) CH$LINK: CAS 120-18-3 CH$LINK: INCHIKEY KVBGVZZKJNLNJU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003597; Organic compounds; Benzenoids; Naphthalenes; Naphthalene sulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015139.txt b/BAFG/MSBNK-BAFG-CSL23111015139.txt index b70d89913ca..ccf0d5f07bf 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015139.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015139.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C=C(C=CC2=C1)S(=O)(=O)O CH$IUPAC: InChI=1S/C10H8O3S/c11-14(12,13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,11,12,13) CH$LINK: CAS 120-18-3 CH$LINK: INCHIKEY KVBGVZZKJNLNJU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003597; Organic compounds; Benzenoids; Naphthalenes; Naphthalene sulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015140.txt b/BAFG/MSBNK-BAFG-CSL23111015140.txt index 037bb455315..85b0a3faf5c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015140.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015140.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C=C(C=CC2=C1)S(=O)(=O)O CH$IUPAC: InChI=1S/C10H8O3S/c11-14(12,13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,11,12,13) CH$LINK: CAS 120-18-3 CH$LINK: INCHIKEY KVBGVZZKJNLNJU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003597; Organic compounds; Benzenoids; Naphthalenes; Naphthalene sulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015141.txt b/BAFG/MSBNK-BAFG-CSL23111015141.txt index 038a9075d1a..5e6c99e304a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015141.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015141.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C=C(C=CC2=C1)S(=O)(=O)O CH$IUPAC: InChI=1S/C10H8O3S/c11-14(12,13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,11,12,13) CH$LINK: CAS 120-18-3 CH$LINK: INCHIKEY KVBGVZZKJNLNJU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003597; Organic compounds; Benzenoids; Naphthalenes; Naphthalene sulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015142.txt b/BAFG/MSBNK-BAFG-CSL23111015142.txt index 44f3addcc3b..7516005e029 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015142.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015142.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C=C(C=CC2=C1)S(=O)(=O)O CH$IUPAC: InChI=1S/C10H8O3S/c11-14(12,13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,11,12,13) CH$LINK: CAS 120-18-3 CH$LINK: INCHIKEY KVBGVZZKJNLNJU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003597; Organic compounds; Benzenoids; Naphthalenes; Naphthalene sulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015143.txt b/BAFG/MSBNK-BAFG-CSL23111015143.txt index 43e65c574d5..93a8b745fdb 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015143.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015143.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C=C(C=CC2=C1)S(=O)(=O)O CH$IUPAC: InChI=1S/C10H8O3S/c11-14(12,13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,11,12,13) CH$LINK: CAS 120-18-3 CH$LINK: INCHIKEY KVBGVZZKJNLNJU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003597; Organic compounds; Benzenoids; Naphthalenes; Naphthalene sulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015144.txt b/BAFG/MSBNK-BAFG-CSL23111015144.txt index 87418f36e9f..187c86dc567 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015144.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015144.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C=C(C=CC2=C1)S(=O)(=O)O CH$IUPAC: InChI=1S/C10H8O3S/c11-14(12,13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,11,12,13) CH$LINK: CAS 120-18-3 CH$LINK: INCHIKEY KVBGVZZKJNLNJU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003597; Organic compounds; Benzenoids; Naphthalenes; Naphthalene sulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015145.txt b/BAFG/MSBNK-BAFG-CSL23111015145.txt index 8c412f1eb14..a1621ac0254 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015145.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015145.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C=C(C=CC2=C1)S(=O)(=O)O CH$IUPAC: InChI=1S/C10H8O3S/c11-14(12,13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,11,12,13) CH$LINK: CAS 120-18-3 CH$LINK: INCHIKEY KVBGVZZKJNLNJU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003597; Organic compounds; Benzenoids; Naphthalenes; Naphthalene sulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015146.txt b/BAFG/MSBNK-BAFG-CSL23111015146.txt index ddfeb51e969..a0b84a6cafb 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015146.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015146.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C=C(C=CC2=C1)S(=O)(=O)O CH$IUPAC: InChI=1S/C10H8O3S/c11-14(12,13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,11,12,13) CH$LINK: CAS 120-18-3 CH$LINK: INCHIKEY KVBGVZZKJNLNJU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003597; Organic compounds; Benzenoids; Naphthalenes; Naphthalene sulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015147.txt b/BAFG/MSBNK-BAFG-CSL23111015147.txt index 836eeab48a0..b0f73a248c4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015147.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015147.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C=C(C=CC2=C1)S(=O)(=O)O CH$IUPAC: InChI=1S/C10H8O3S/c11-14(12,13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,11,12,13) CH$LINK: CAS 120-18-3 CH$LINK: INCHIKEY KVBGVZZKJNLNJU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003597; Organic compounds; Benzenoids; Naphthalenes; Naphthalene sulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015148.txt b/BAFG/MSBNK-BAFG-CSL23111015148.txt index e1c3573c5ad..bb17db560c3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015148.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015148.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C=C(C=CC2=C1)S(=O)(=O)O CH$IUPAC: InChI=1S/C10H8O3S/c11-14(12,13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,11,12,13) CH$LINK: CAS 120-18-3 CH$LINK: INCHIKEY KVBGVZZKJNLNJU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003597; Organic compounds; Benzenoids; Naphthalenes; Naphthalene sulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015149.txt b/BAFG/MSBNK-BAFG-CSL23111015149.txt index 756fc03d19d..4324022bed9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015149.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015149.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C=C(C=CC2=C1)S(=O)(=O)O CH$IUPAC: InChI=1S/C10H8O3S/c11-14(12,13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,11,12,13) CH$LINK: CAS 120-18-3 CH$LINK: INCHIKEY KVBGVZZKJNLNJU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003597; Organic compounds; Benzenoids; Naphthalenes; Naphthalene sulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015150.txt b/BAFG/MSBNK-BAFG-CSL23111015150.txt index 2e26b47f492..0b1c8915152 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015150.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015150.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C=C(C=CC2=C1)S(=O)(=O)O CH$IUPAC: InChI=1S/C10H8O3S/c11-14(12,13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,11,12,13) CH$LINK: CAS 120-18-3 CH$LINK: INCHIKEY KVBGVZZKJNLNJU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003597; Organic compounds; Benzenoids; Naphthalenes; Naphthalene sulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015151.txt b/BAFG/MSBNK-BAFG-CSL23111015151.txt index e124bd78786..2ce2ba42742 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015151.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015151.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C=C(C=CC2=C1)S(=O)(=O)O CH$IUPAC: InChI=1S/C10H8O3S/c11-14(12,13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,11,12,13) CH$LINK: CAS 120-18-3 CH$LINK: INCHIKEY KVBGVZZKJNLNJU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003597; Organic compounds; Benzenoids; Naphthalenes; Naphthalene sulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015152.txt b/BAFG/MSBNK-BAFG-CSL23111015152.txt index 53873c3bee7..e7578aa13cc 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015152.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015152.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C=C(C=CC2=C1)S(=O)(=O)O CH$IUPAC: InChI=1S/C10H8O3S/c11-14(12,13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,11,12,13) CH$LINK: CAS 120-18-3 CH$LINK: INCHIKEY KVBGVZZKJNLNJU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003597; Organic compounds; Benzenoids; Naphthalenes; Naphthalene sulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015153.txt b/BAFG/MSBNK-BAFG-CSL23111015153.txt index c28569e6692..1d07f9ac984 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015153.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015153.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C=C(C=CC2=C1)S(=O)(=O)O CH$IUPAC: InChI=1S/C10H8O3S/c11-14(12,13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,11,12,13) CH$LINK: CAS 120-18-3 CH$LINK: INCHIKEY KVBGVZZKJNLNJU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003597; Organic compounds; Benzenoids; Naphthalenes; Naphthalene sulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015154.txt b/BAFG/MSBNK-BAFG-CSL23111015154.txt index bca2fed8867..dacdbc404b1 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015154.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015154.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)C=C(C(=N2)C3C(=O)C4=CC=CC=C4C3=O)O CH$IUPAC: InChI=1S/C18H11NO3/c20-14-9-10-5-1-4-8-13(10)19-16(14)15-17(21)11-6-2-3-7-12(11)18(15)22/h1-9,15,20H CH$LINK: CAS 7576-65-0 CH$LINK: INCHIKEY FDTLQXNAPKJJAM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001151; Organic compounds; Benzenoids; Indanes; Indanones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015155.txt b/BAFG/MSBNK-BAFG-CSL23111015155.txt index 62567fade42..1b6927284e5 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015155.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015155.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)C=C(C(=N2)C3C(=O)C4=CC=CC=C4C3=O)O CH$IUPAC: InChI=1S/C18H11NO3/c20-14-9-10-5-1-4-8-13(10)19-16(14)15-17(21)11-6-2-3-7-12(11)18(15)22/h1-9,15,20H CH$LINK: CAS 7576-65-0 CH$LINK: INCHIKEY FDTLQXNAPKJJAM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001151; Organic compounds; Benzenoids; Indanes; Indanones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015156.txt b/BAFG/MSBNK-BAFG-CSL23111015156.txt index 980ba40db6f..81fbf89e8cd 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015156.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015156.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)C=C(C(=N2)C3C(=O)C4=CC=CC=C4C3=O)O CH$IUPAC: InChI=1S/C18H11NO3/c20-14-9-10-5-1-4-8-13(10)19-16(14)15-17(21)11-6-2-3-7-12(11)18(15)22/h1-9,15,20H CH$LINK: CAS 7576-65-0 CH$LINK: INCHIKEY FDTLQXNAPKJJAM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001151; Organic compounds; Benzenoids; Indanes; Indanones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015157.txt b/BAFG/MSBNK-BAFG-CSL23111015157.txt index 7ea2b37e115..3a14e9dbcbb 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015157.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015157.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)C=C(C(=N2)C3C(=O)C4=CC=CC=C4C3=O)O CH$IUPAC: InChI=1S/C18H11NO3/c20-14-9-10-5-1-4-8-13(10)19-16(14)15-17(21)11-6-2-3-7-12(11)18(15)22/h1-9,15,20H CH$LINK: CAS 7576-65-0 CH$LINK: INCHIKEY FDTLQXNAPKJJAM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001151; Organic compounds; Benzenoids; Indanes; Indanones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015158.txt b/BAFG/MSBNK-BAFG-CSL23111015158.txt index 19e9d5206b9..edcff33754c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015158.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015158.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)C=C(C(=N2)C3C(=O)C4=CC=CC=C4C3=O)O CH$IUPAC: InChI=1S/C18H11NO3/c20-14-9-10-5-1-4-8-13(10)19-16(14)15-17(21)11-6-2-3-7-12(11)18(15)22/h1-9,15,20H CH$LINK: CAS 7576-65-0 CH$LINK: INCHIKEY FDTLQXNAPKJJAM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001151; Organic compounds; Benzenoids; Indanes; Indanones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015159.txt b/BAFG/MSBNK-BAFG-CSL23111015159.txt index d530bc86660..b8bec690e30 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015159.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015159.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)C=C(C(=N2)C3C(=O)C4=CC=CC=C4C3=O)O CH$IUPAC: InChI=1S/C18H11NO3/c20-14-9-10-5-1-4-8-13(10)19-16(14)15-17(21)11-6-2-3-7-12(11)18(15)22/h1-9,15,20H CH$LINK: CAS 7576-65-0 CH$LINK: INCHIKEY FDTLQXNAPKJJAM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001151; Organic compounds; Benzenoids; Indanes; Indanones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015160.txt b/BAFG/MSBNK-BAFG-CSL23111015160.txt index aa223837c34..d9dfd9805d1 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015160.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015160.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)C=C(C(=N2)C3C(=O)C4=CC=CC=C4C3=O)O CH$IUPAC: InChI=1S/C18H11NO3/c20-14-9-10-5-1-4-8-13(10)19-16(14)15-17(21)11-6-2-3-7-12(11)18(15)22/h1-9,15,20H CH$LINK: CAS 7576-65-0 CH$LINK: INCHIKEY FDTLQXNAPKJJAM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001151; Organic compounds; Benzenoids; Indanes; Indanones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015161.txt b/BAFG/MSBNK-BAFG-CSL23111015161.txt index cfb211afa57..a05bfe4c226 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015161.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015161.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)C=C(C(=N2)C3C(=O)C4=CC=CC=C4C3=O)O CH$IUPAC: InChI=1S/C18H11NO3/c20-14-9-10-5-1-4-8-13(10)19-16(14)15-17(21)11-6-2-3-7-12(11)18(15)22/h1-9,15,20H CH$LINK: CAS 7576-65-0 CH$LINK: INCHIKEY FDTLQXNAPKJJAM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001151; Organic compounds; Benzenoids; Indanes; Indanones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015162.txt b/BAFG/MSBNK-BAFG-CSL23111015162.txt index 059704172bb..688e91264b4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015162.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015162.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)C=C(C(=N2)C3C(=O)C4=CC=CC=C4C3=O)O CH$IUPAC: InChI=1S/C18H11NO3/c20-14-9-10-5-1-4-8-13(10)19-16(14)15-17(21)11-6-2-3-7-12(11)18(15)22/h1-9,15,20H CH$LINK: CAS 7576-65-0 CH$LINK: INCHIKEY FDTLQXNAPKJJAM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001151; Organic compounds; Benzenoids; Indanes; Indanones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015163.txt b/BAFG/MSBNK-BAFG-CSL23111015163.txt index 74a434041cd..e9f2d055172 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015163.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015163.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=CC(=C1)OC2=C(C=CC=N2)C(=O)NC3=C(C=C(C=C3)F)F)C(F)(F)F CH$IUPAC: InChI=1S/C19H11F5N2O2/c20-12-6-7-16(15(21)10-12)26-17(27)14-5-2-8-25-18(14)28-13-4-1-3-11(9-13)19(22,23)24/h1-10H,(H,26,27) CH$LINK: CAS 83164-33-4 CH$LINK: INCHIKEY WYEHFWKAOXOVJD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015164.txt b/BAFG/MSBNK-BAFG-CSL23111015164.txt index f215831823f..3697c6d3087 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015164.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015164.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=CC(=C1)OC2=C(C=CC=N2)C(=O)NC3=C(C=C(C=C3)F)F)C(F)(F)F CH$IUPAC: InChI=1S/C19H11F5N2O2/c20-12-6-7-16(15(21)10-12)26-17(27)14-5-2-8-25-18(14)28-13-4-1-3-11(9-13)19(22,23)24/h1-10H,(H,26,27) CH$LINK: CAS 83164-33-4 CH$LINK: INCHIKEY WYEHFWKAOXOVJD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015165.txt b/BAFG/MSBNK-BAFG-CSL23111015165.txt index 0365ddb218b..411db5c1951 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015165.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015165.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=CC(=C1)OC2=C(C=CC=N2)C(=O)NC3=C(C=C(C=C3)F)F)C(F)(F)F CH$IUPAC: InChI=1S/C19H11F5N2O2/c20-12-6-7-16(15(21)10-12)26-17(27)14-5-2-8-25-18(14)28-13-4-1-3-11(9-13)19(22,23)24/h1-10H,(H,26,27) CH$LINK: CAS 83164-33-4 CH$LINK: INCHIKEY WYEHFWKAOXOVJD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015166.txt b/BAFG/MSBNK-BAFG-CSL23111015166.txt index 1759843fc58..146e8a40854 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015166.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015166.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=CC(=C1)OC2=C(C=CC=N2)C(=O)NC3=C(C=C(C=C3)F)F)C(F)(F)F CH$IUPAC: InChI=1S/C19H11F5N2O2/c20-12-6-7-16(15(21)10-12)26-17(27)14-5-2-8-25-18(14)28-13-4-1-3-11(9-13)19(22,23)24/h1-10H,(H,26,27) CH$LINK: CAS 83164-33-4 CH$LINK: INCHIKEY WYEHFWKAOXOVJD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015167.txt b/BAFG/MSBNK-BAFG-CSL23111015167.txt index 5c0a3fa6c08..37ec21cacd2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015167.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015167.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=CC(=C1)OC2=C(C=CC=N2)C(=O)NC3=C(C=C(C=C3)F)F)C(F)(F)F CH$IUPAC: InChI=1S/C19H11F5N2O2/c20-12-6-7-16(15(21)10-12)26-17(27)14-5-2-8-25-18(14)28-13-4-1-3-11(9-13)19(22,23)24/h1-10H,(H,26,27) CH$LINK: CAS 83164-33-4 CH$LINK: INCHIKEY WYEHFWKAOXOVJD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015168.txt b/BAFG/MSBNK-BAFG-CSL23111015168.txt index 203c4fdaf70..a661f150397 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015168.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015168.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=CC(=C1)OC2=C(C=CC=N2)C(=O)NC3=C(C=C(C=C3)F)F)C(F)(F)F CH$IUPAC: InChI=1S/C19H11F5N2O2/c20-12-6-7-16(15(21)10-12)26-17(27)14-5-2-8-25-18(14)28-13-4-1-3-11(9-13)19(22,23)24/h1-10H,(H,26,27) CH$LINK: CAS 83164-33-4 CH$LINK: INCHIKEY WYEHFWKAOXOVJD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015169.txt b/BAFG/MSBNK-BAFG-CSL23111015169.txt index c56157872e6..0a9a641caa6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015169.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015169.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=CC(=C1)OC2=C(C=CC=N2)C(=O)NC3=C(C=C(C=C3)F)F)C(F)(F)F CH$IUPAC: InChI=1S/C19H11F5N2O2/c20-12-6-7-16(15(21)10-12)26-17(27)14-5-2-8-25-18(14)28-13-4-1-3-11(9-13)19(22,23)24/h1-10H,(H,26,27) CH$LINK: CAS 83164-33-4 CH$LINK: INCHIKEY WYEHFWKAOXOVJD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015170.txt b/BAFG/MSBNK-BAFG-CSL23111015170.txt index 516ebb86a1f..1141bbde0f3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015170.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015170.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=CC(=C1)OC2=C(C=CC=N2)C(=O)NC3=C(C=C(C=C3)F)F)C(F)(F)F CH$IUPAC: InChI=1S/C19H11F5N2O2/c20-12-6-7-16(15(21)10-12)26-17(27)14-5-2-8-25-18(14)28-13-4-1-3-11(9-13)19(22,23)24/h1-10H,(H,26,27) CH$LINK: CAS 83164-33-4 CH$LINK: INCHIKEY WYEHFWKAOXOVJD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015171.txt b/BAFG/MSBNK-BAFG-CSL23111015171.txt index 79fd76e1aaf..d128708b03f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015171.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015171.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=CC(=C1)OC2=C(C=CC=N2)C(=O)NC3=C(C=C(C=C3)F)F)C(F)(F)F CH$IUPAC: InChI=1S/C19H11F5N2O2/c20-12-6-7-16(15(21)10-12)26-17(27)14-5-2-8-25-18(14)28-13-4-1-3-11(9-13)19(22,23)24/h1-10H,(H,26,27) CH$LINK: CAS 83164-33-4 CH$LINK: INCHIKEY WYEHFWKAOXOVJD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015172.txt b/BAFG/MSBNK-BAFG-CSL23111015172.txt index 26c6b07fcac..ab345e72fd1 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015172.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015172.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=CC(=C1)OC2=C(C=CC=N2)C(=O)NC3=C(C=C(C=C3)F)F)C(F)(F)F CH$IUPAC: InChI=1S/C19H11F5N2O2/c20-12-6-7-16(15(21)10-12)26-17(27)14-5-2-8-25-18(14)28-13-4-1-3-11(9-13)19(22,23)24/h1-10H,(H,26,27) CH$LINK: CAS 83164-33-4 CH$LINK: INCHIKEY WYEHFWKAOXOVJD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015173.txt b/BAFG/MSBNK-BAFG-CSL23111015173.txt index b60cc95c4c0..4bdec63b6fa 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015173.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015173.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=CC(=C1)OC2=C(C=CC=N2)C(=O)NC3=C(C=C(C=C3)F)F)C(F)(F)F CH$IUPAC: InChI=1S/C19H11F5N2O2/c20-12-6-7-16(15(21)10-12)26-17(27)14-5-2-8-25-18(14)28-13-4-1-3-11(9-13)19(22,23)24/h1-10H,(H,26,27) CH$LINK: CAS 83164-33-4 CH$LINK: INCHIKEY WYEHFWKAOXOVJD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015174.txt b/BAFG/MSBNK-BAFG-CSL23111015174.txt index 0dd353872e4..f553dca45e6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015174.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015174.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=CC(=C1)OC2=C(C=CC=N2)C(=O)NC3=C(C=C(C=C3)F)F)C(F)(F)F CH$IUPAC: InChI=1S/C19H11F5N2O2/c20-12-6-7-16(15(21)10-12)26-17(27)14-5-2-8-25-18(14)28-13-4-1-3-11(9-13)19(22,23)24/h1-10H,(H,26,27) CH$LINK: CAS 83164-33-4 CH$LINK: INCHIKEY WYEHFWKAOXOVJD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015175.txt b/BAFG/MSBNK-BAFG-CSL23111015175.txt index 03629e012a8..1eec326ac3f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015175.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015175.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1csc(c1N(C(C)COC)C(=O)C(=O)O)C CH$IUPAC: InChI=1S/C12H17NO4S/c1-7-6-18-9(3)10(7)13(8(2)5-17-4)11(14)12(15)16/h6,8H,5H2,1-4H3,(H,15,16) CH$LINK: CAS 380412-59-9 CH$LINK: INCHIKEY HOYCASTVMCEOTP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015176.txt b/BAFG/MSBNK-BAFG-CSL23111015176.txt index 0c486c9b631..5cdc9be8f25 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015176.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015176.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1csc(c1N(C(C)COC)C(=O)C(=O)O)C CH$IUPAC: InChI=1S/C12H17NO4S/c1-7-6-18-9(3)10(7)13(8(2)5-17-4)11(14)12(15)16/h6,8H,5H2,1-4H3,(H,15,16) CH$LINK: CAS 380412-59-9 CH$LINK: INCHIKEY HOYCASTVMCEOTP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015177.txt b/BAFG/MSBNK-BAFG-CSL23111015177.txt index cb14e6d1f75..4cf02f797cc 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015177.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015177.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1csc(c1N(C(C)COC)C(=O)C(=O)O)C CH$IUPAC: InChI=1S/C12H17NO4S/c1-7-6-18-9(3)10(7)13(8(2)5-17-4)11(14)12(15)16/h6,8H,5H2,1-4H3,(H,15,16) CH$LINK: CAS 380412-59-9 CH$LINK: INCHIKEY HOYCASTVMCEOTP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015178.txt b/BAFG/MSBNK-BAFG-CSL23111015178.txt index b2cd95ed13f..38e003134db 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015178.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015178.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1csc(c1N(C(C)COC)C(=O)C(=O)O)C CH$IUPAC: InChI=1S/C12H17NO4S/c1-7-6-18-9(3)10(7)13(8(2)5-17-4)11(14)12(15)16/h6,8H,5H2,1-4H3,(H,15,16) CH$LINK: CAS 380412-59-9 CH$LINK: INCHIKEY HOYCASTVMCEOTP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015179.txt b/BAFG/MSBNK-BAFG-CSL23111015179.txt index ea19c8961ba..13dfd6f4dce 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015179.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015179.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1csc(c1N(C(C)COC)C(=O)C(=O)O)C CH$IUPAC: InChI=1S/C12H17NO4S/c1-7-6-18-9(3)10(7)13(8(2)5-17-4)11(14)12(15)16/h6,8H,5H2,1-4H3,(H,15,16) CH$LINK: CAS 380412-59-9 CH$LINK: INCHIKEY HOYCASTVMCEOTP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015180.txt b/BAFG/MSBNK-BAFG-CSL23111015180.txt index 0130556d5ff..8c4fae0edd2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015180.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015180.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1csc(c1N(C(C)COC)C(=O)C(=O)O)C CH$IUPAC: InChI=1S/C12H17NO4S/c1-7-6-18-9(3)10(7)13(8(2)5-17-4)11(14)12(15)16/h6,8H,5H2,1-4H3,(H,15,16) CH$LINK: CAS 380412-59-9 CH$LINK: INCHIKEY HOYCASTVMCEOTP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015181.txt b/BAFG/MSBNK-BAFG-CSL23111015181.txt index b7172f2ee6a..ae0be914c30 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015181.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015181.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1csc(c1N(C(C)COC)C(=O)C(=O)O)C CH$IUPAC: InChI=1S/C12H17NO4S/c1-7-6-18-9(3)10(7)13(8(2)5-17-4)11(14)12(15)16/h6,8H,5H2,1-4H3,(H,15,16) CH$LINK: CAS 380412-59-9 CH$LINK: INCHIKEY HOYCASTVMCEOTP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015182.txt b/BAFG/MSBNK-BAFG-CSL23111015182.txt index fb3011b9763..a7fdcf779db 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015182.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015182.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1csc(c1N(C(C)COC)C(=O)C(=O)O)C CH$IUPAC: InChI=1S/C12H17NO4S/c1-7-6-18-9(3)10(7)13(8(2)5-17-4)11(14)12(15)16/h6,8H,5H2,1-4H3,(H,15,16) CH$LINK: CAS 380412-59-9 CH$LINK: INCHIKEY HOYCASTVMCEOTP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015183.txt b/BAFG/MSBNK-BAFG-CSL23111015183.txt index f0959e00e22..a84d585aff0 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015183.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015183.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1csc(c1N(C(C)COC)C(=O)C(=O)O)C CH$IUPAC: InChI=1S/C12H17NO4S/c1-7-6-18-9(3)10(7)13(8(2)5-17-4)11(14)12(15)16/h6,8H,5H2,1-4H3,(H,15,16) CH$LINK: CAS 380412-59-9 CH$LINK: INCHIKEY HOYCASTVMCEOTP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015184.txt b/BAFG/MSBNK-BAFG-CSL23111015184.txt index 41237a49d65..2409a2d4278 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015184.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015184.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1csc(c1N(C(C)COC)C(=O)C(=O)O)C CH$IUPAC: InChI=1S/C12H17NO4S/c1-7-6-18-9(3)10(7)13(8(2)5-17-4)11(14)12(15)16/h6,8H,5H2,1-4H3,(H,15,16) CH$LINK: CAS 380412-59-9 CH$LINK: INCHIKEY HOYCASTVMCEOTP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015185.txt b/BAFG/MSBNK-BAFG-CSL23111015185.txt index 89f7c28bb1a..6a6465e6a76 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015185.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015185.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)C(=O)C(C)Oc1cccc2c1cccc2 CH$IUPAC: InChI=1S/C17H21NO2/c1-4-18(5-2)17(19)13(3)20-16-12-8-10-14-9-6-7-11-15(14)16/h6-13H,4-5H2,1-3H3 CH$LINK: CAS 15299-99-7 CH$LINK: INCHIKEY WXZVAROIGSFCFJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000023; Organic compounds; Benzenoids; Naphthalenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015186.txt b/BAFG/MSBNK-BAFG-CSL23111015186.txt index 9ddf828b725..288db289b5f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015186.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015186.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)C(=O)C(C)Oc1cccc2c1cccc2 CH$IUPAC: InChI=1S/C17H21NO2/c1-4-18(5-2)17(19)13(3)20-16-12-8-10-14-9-6-7-11-15(14)16/h6-13H,4-5H2,1-3H3 CH$LINK: CAS 15299-99-7 CH$LINK: INCHIKEY WXZVAROIGSFCFJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000023; Organic compounds; Benzenoids; Naphthalenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015187.txt b/BAFG/MSBNK-BAFG-CSL23111015187.txt index 4bce1cf42f2..16f2f3f1194 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015187.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015187.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)C(=O)C(C)Oc1cccc2c1cccc2 CH$IUPAC: InChI=1S/C17H21NO2/c1-4-18(5-2)17(19)13(3)20-16-12-8-10-14-9-6-7-11-15(14)16/h6-13H,4-5H2,1-3H3 CH$LINK: CAS 15299-99-7 CH$LINK: INCHIKEY WXZVAROIGSFCFJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000023; Organic compounds; Benzenoids; Naphthalenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015188.txt b/BAFG/MSBNK-BAFG-CSL23111015188.txt index a461d8bae32..dc1e83a15cc 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015188.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015188.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)C(=O)C(C)Oc1cccc2c1cccc2 CH$IUPAC: InChI=1S/C17H21NO2/c1-4-18(5-2)17(19)13(3)20-16-12-8-10-14-9-6-7-11-15(14)16/h6-13H,4-5H2,1-3H3 CH$LINK: CAS 15299-99-7 CH$LINK: INCHIKEY WXZVAROIGSFCFJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000023; Organic compounds; Benzenoids; Naphthalenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015189.txt b/BAFG/MSBNK-BAFG-CSL23111015189.txt index 68f2475059c..e995f1c479a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015189.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015189.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)C(=O)C(C)Oc1cccc2c1cccc2 CH$IUPAC: InChI=1S/C17H21NO2/c1-4-18(5-2)17(19)13(3)20-16-12-8-10-14-9-6-7-11-15(14)16/h6-13H,4-5H2,1-3H3 CH$LINK: CAS 15299-99-7 CH$LINK: INCHIKEY WXZVAROIGSFCFJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000023; Organic compounds; Benzenoids; Naphthalenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015190.txt b/BAFG/MSBNK-BAFG-CSL23111015190.txt index 4c5b0820eda..6c7336b4807 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015190.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015190.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)C(=O)C(C)Oc1cccc2c1cccc2 CH$IUPAC: InChI=1S/C17H21NO2/c1-4-18(5-2)17(19)13(3)20-16-12-8-10-14-9-6-7-11-15(14)16/h6-13H,4-5H2,1-3H3 CH$LINK: CAS 15299-99-7 CH$LINK: INCHIKEY WXZVAROIGSFCFJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000023; Organic compounds; Benzenoids; Naphthalenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015191.txt b/BAFG/MSBNK-BAFG-CSL23111015191.txt index b4b943f2bf9..8f56423d1ae 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015191.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015191.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)C(=O)C(C)Oc1cccc2c1cccc2 CH$IUPAC: InChI=1S/C17H21NO2/c1-4-18(5-2)17(19)13(3)20-16-12-8-10-14-9-6-7-11-15(14)16/h6-13H,4-5H2,1-3H3 CH$LINK: CAS 15299-99-7 CH$LINK: INCHIKEY WXZVAROIGSFCFJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000023; Organic compounds; Benzenoids; Naphthalenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015192.txt b/BAFG/MSBNK-BAFG-CSL23111015192.txt index 3604d4fbaec..ccb58b99a27 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015192.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015192.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)C(=O)C(C)Oc1cccc2c1cccc2 CH$IUPAC: InChI=1S/C17H21NO2/c1-4-18(5-2)17(19)13(3)20-16-12-8-10-14-9-6-7-11-15(14)16/h6-13H,4-5H2,1-3H3 CH$LINK: CAS 15299-99-7 CH$LINK: INCHIKEY WXZVAROIGSFCFJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000023; Organic compounds; Benzenoids; Naphthalenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015193.txt b/BAFG/MSBNK-BAFG-CSL23111015193.txt index 4534c3c712c..79857d1a097 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015193.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015193.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)C(=O)C(C)Oc1cccc2c1cccc2 CH$IUPAC: InChI=1S/C17H21NO2/c1-4-18(5-2)17(19)13(3)20-16-12-8-10-14-9-6-7-11-15(14)16/h6-13H,4-5H2,1-3H3 CH$LINK: CAS 15299-99-7 CH$LINK: INCHIKEY WXZVAROIGSFCFJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000023; Organic compounds; Benzenoids; Naphthalenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015194.txt b/BAFG/MSBNK-BAFG-CSL23111015194.txt index e55d55f220e..c4ac5208f23 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015194.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015194.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)C(=O)C(C)Oc1cccc2c1cccc2 CH$IUPAC: InChI=1S/C17H21NO2/c1-4-18(5-2)17(19)13(3)20-16-12-8-10-14-9-6-7-11-15(14)16/h6-13H,4-5H2,1-3H3 CH$LINK: CAS 15299-99-7 CH$LINK: INCHIKEY WXZVAROIGSFCFJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000023; Organic compounds; Benzenoids; Naphthalenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015195.txt b/BAFG/MSBNK-BAFG-CSL23111015195.txt index 95b375a2031..31c49a1a159 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015195.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015195.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)C(=O)C(C)Oc1cccc2c1cccc2 CH$IUPAC: InChI=1S/C17H21NO2/c1-4-18(5-2)17(19)13(3)20-16-12-8-10-14-9-6-7-11-15(14)16/h6-13H,4-5H2,1-3H3 CH$LINK: CAS 15299-99-7 CH$LINK: INCHIKEY WXZVAROIGSFCFJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000023; Organic compounds; Benzenoids; Naphthalenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015196.txt b/BAFG/MSBNK-BAFG-CSL23111015196.txt index 17d750d56cf..9ace74a9eab 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015196.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015196.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)C(=O)C(C)Oc1cccc2c1cccc2 CH$IUPAC: InChI=1S/C17H21NO2/c1-4-18(5-2)17(19)13(3)20-16-12-8-10-14-9-6-7-11-15(14)16/h6-13H,4-5H2,1-3H3 CH$LINK: CAS 15299-99-7 CH$LINK: INCHIKEY WXZVAROIGSFCFJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000023; Organic compounds; Benzenoids; Naphthalenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015197.txt b/BAFG/MSBNK-BAFG-CSL23111015197.txt index 31076a82a53..b8e436f3a5d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015197.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015197.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)C(=O)C(C)Oc1cccc2c1cccc2 CH$IUPAC: InChI=1S/C17H21NO2/c1-4-18(5-2)17(19)13(3)20-16-12-8-10-14-9-6-7-11-15(14)16/h6-13H,4-5H2,1-3H3 CH$LINK: CAS 15299-99-7 CH$LINK: INCHIKEY WXZVAROIGSFCFJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000023; Organic compounds; Benzenoids; Naphthalenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015198.txt b/BAFG/MSBNK-BAFG-CSL23111015198.txt index 4d06a952f8c..5db6c7b6118 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015198.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015198.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)C(=O)C(C)Oc1cccc2c1cccc2 CH$IUPAC: InChI=1S/C17H21NO2/c1-4-18(5-2)17(19)13(3)20-16-12-8-10-14-9-6-7-11-15(14)16/h6-13H,4-5H2,1-3H3 CH$LINK: CAS 15299-99-7 CH$LINK: INCHIKEY WXZVAROIGSFCFJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000023; Organic compounds; Benzenoids; Naphthalenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015199.txt b/BAFG/MSBNK-BAFG-CSL23111015199.txt index dadfb4c5b90..065c17fa5ef 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015199.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015199.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)C(=O)C(C)Oc1cccc2c1cccc2 CH$IUPAC: InChI=1S/C17H21NO2/c1-4-18(5-2)17(19)13(3)20-16-12-8-10-14-9-6-7-11-15(14)16/h6-13H,4-5H2,1-3H3 CH$LINK: CAS 15299-99-7 CH$LINK: INCHIKEY WXZVAROIGSFCFJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000023; Organic compounds; Benzenoids; Naphthalenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015200.txt b/BAFG/MSBNK-BAFG-CSL23111015200.txt index ecfc3eed794..7449ae6c04d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015200.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015200.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)C(=O)C(C)Oc1cccc2c1cccc2 CH$IUPAC: InChI=1S/C17H21NO2/c1-4-18(5-2)17(19)13(3)20-16-12-8-10-14-9-6-7-11-15(14)16/h6-13H,4-5H2,1-3H3 CH$LINK: CAS 15299-99-7 CH$LINK: INCHIKEY WXZVAROIGSFCFJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000023; Organic compounds; Benzenoids; Naphthalenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015201.txt b/BAFG/MSBNK-BAFG-CSL23111015201.txt index 574e2c4c66c..387e86be9d8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015201.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015201.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C=C(C=C1)NC(=O)N(C)C)Cl CH$IUPAC: InChI=1S/C10H13ClN2O/c1-7-4-5-8(6-9(7)11)12-10(14)13(2)3/h4-6H,1-3H3,(H,12,14) CH$LINK: CAS 15545-48-9 CH$LINK: INCHIKEY JXCGFZXSOMJFOA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015202.txt b/BAFG/MSBNK-BAFG-CSL23111015202.txt index 4786c883ae9..66298c499e3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015202.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015202.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C=C(C=C1)NC(=O)N(C)C)Cl CH$IUPAC: InChI=1S/C10H13ClN2O/c1-7-4-5-8(6-9(7)11)12-10(14)13(2)3/h4-6H,1-3H3,(H,12,14) CH$LINK: CAS 15545-48-9 CH$LINK: INCHIKEY JXCGFZXSOMJFOA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015203.txt b/BAFG/MSBNK-BAFG-CSL23111015203.txt index 7c228900e6e..67488f1974d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015203.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015203.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C=C(C=C1)NC(=O)N(C)C)Cl CH$IUPAC: InChI=1S/C10H13ClN2O/c1-7-4-5-8(6-9(7)11)12-10(14)13(2)3/h4-6H,1-3H3,(H,12,14) CH$LINK: CAS 15545-48-9 CH$LINK: INCHIKEY JXCGFZXSOMJFOA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015204.txt b/BAFG/MSBNK-BAFG-CSL23111015204.txt index 7d6e79d3bfb..8f74e54138f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015204.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015204.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C=C(C=C1)NC(=O)N(C)C)Cl CH$IUPAC: InChI=1S/C10H13ClN2O/c1-7-4-5-8(6-9(7)11)12-10(14)13(2)3/h4-6H,1-3H3,(H,12,14) CH$LINK: CAS 15545-48-9 CH$LINK: INCHIKEY JXCGFZXSOMJFOA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015205.txt b/BAFG/MSBNK-BAFG-CSL23111015205.txt index 01d5ac31ccc..c451b72d4b3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015205.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015205.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C=C(C=C1)NC(=O)N(C)C)Cl CH$IUPAC: InChI=1S/C10H13ClN2O/c1-7-4-5-8(6-9(7)11)12-10(14)13(2)3/h4-6H,1-3H3,(H,12,14) CH$LINK: CAS 15545-48-9 CH$LINK: INCHIKEY JXCGFZXSOMJFOA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015206.txt b/BAFG/MSBNK-BAFG-CSL23111015206.txt index ac5fc392035..e5d75491544 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015206.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015206.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C=C(C=C1)NC(=O)N(C)C)Cl CH$IUPAC: InChI=1S/C10H13ClN2O/c1-7-4-5-8(6-9(7)11)12-10(14)13(2)3/h4-6H,1-3H3,(H,12,14) CH$LINK: CAS 15545-48-9 CH$LINK: INCHIKEY JXCGFZXSOMJFOA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015207.txt b/BAFG/MSBNK-BAFG-CSL23111015207.txt index a356978faa7..4eb29cd1e9a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015207.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015207.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C=C(C=C1)NC(=O)N(C)C)Cl CH$IUPAC: InChI=1S/C10H13ClN2O/c1-7-4-5-8(6-9(7)11)12-10(14)13(2)3/h4-6H,1-3H3,(H,12,14) CH$LINK: CAS 15545-48-9 CH$LINK: INCHIKEY JXCGFZXSOMJFOA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015208.txt b/BAFG/MSBNK-BAFG-CSL23111015208.txt index 1099b806d36..d5194204bfc 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015208.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015208.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C=C(C=C1)NC(=O)N(C)C)Cl CH$IUPAC: InChI=1S/C10H13ClN2O/c1-7-4-5-8(6-9(7)11)12-10(14)13(2)3/h4-6H,1-3H3,(H,12,14) CH$LINK: CAS 15545-48-9 CH$LINK: INCHIKEY JXCGFZXSOMJFOA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015209.txt b/BAFG/MSBNK-BAFG-CSL23111015209.txt index adcb6aa182b..8db2a7c746d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015209.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015209.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C=C(C=C1)NC(=O)N(C)C)Cl CH$IUPAC: InChI=1S/C10H13ClN2O/c1-7-4-5-8(6-9(7)11)12-10(14)13(2)3/h4-6H,1-3H3,(H,12,14) CH$LINK: CAS 15545-48-9 CH$LINK: INCHIKEY JXCGFZXSOMJFOA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015210.txt b/BAFG/MSBNK-BAFG-CSL23111015210.txt index 479b8c96554..8119ca04b55 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015210.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015210.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C=C(C=C1)NC(=O)N(C)C)Cl CH$IUPAC: InChI=1S/C10H13ClN2O/c1-7-4-5-8(6-9(7)11)12-10(14)13(2)3/h4-6H,1-3H3,(H,12,14) CH$LINK: CAS 15545-48-9 CH$LINK: INCHIKEY JXCGFZXSOMJFOA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015211.txt b/BAFG/MSBNK-BAFG-CSL23111015211.txt index b09952068f3..f265d755647 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015211.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015211.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C=C(C=C1)NC(=O)N(C)C)Cl CH$IUPAC: InChI=1S/C10H13ClN2O/c1-7-4-5-8(6-9(7)11)12-10(14)13(2)3/h4-6H,1-3H3,(H,12,14) CH$LINK: CAS 15545-48-9 CH$LINK: INCHIKEY JXCGFZXSOMJFOA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015212.txt b/BAFG/MSBNK-BAFG-CSL23111015212.txt index b5935194a98..e0d279f79f9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015212.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015212.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C=C(C=C1)NC(=O)N(C)C)Cl CH$IUPAC: InChI=1S/C10H13ClN2O/c1-7-4-5-8(6-9(7)11)12-10(14)13(2)3/h4-6H,1-3H3,(H,12,14) CH$LINK: CAS 15545-48-9 CH$LINK: INCHIKEY JXCGFZXSOMJFOA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015213.txt b/BAFG/MSBNK-BAFG-CSL23111015213.txt index 999423df89c..e4d24a260f5 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015213.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015213.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C=C(C=C1)NC(=O)N(C)C)Cl CH$IUPAC: InChI=1S/C10H13ClN2O/c1-7-4-5-8(6-9(7)11)12-10(14)13(2)3/h4-6H,1-3H3,(H,12,14) CH$LINK: CAS 15545-48-9 CH$LINK: INCHIKEY JXCGFZXSOMJFOA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015214.txt b/BAFG/MSBNK-BAFG-CSL23111015214.txt index 52299ac1f44..b89238ab24e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015214.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015214.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C=C(C=C1)NC(=O)N(C)C)Cl CH$IUPAC: InChI=1S/C10H13ClN2O/c1-7-4-5-8(6-9(7)11)12-10(14)13(2)3/h4-6H,1-3H3,(H,12,14) CH$LINK: CAS 15545-48-9 CH$LINK: INCHIKEY JXCGFZXSOMJFOA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015215.txt b/BAFG/MSBNK-BAFG-CSL23111015215.txt index fe3a8857a10..c0b2b3f8467 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015215.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015215.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C=C(C=C1)NC(=O)N(C)C)Cl CH$IUPAC: InChI=1S/C10H13ClN2O/c1-7-4-5-8(6-9(7)11)12-10(14)13(2)3/h4-6H,1-3H3,(H,12,14) CH$LINK: CAS 15545-48-9 CH$LINK: INCHIKEY JXCGFZXSOMJFOA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015216.txt b/BAFG/MSBNK-BAFG-CSL23111015216.txt index 19fd39b1a5d..7ac7c5d4925 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015216.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015216.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C=C(C=C1)NC(=O)N(C)C)Cl CH$IUPAC: InChI=1S/C10H13ClN2O/c1-7-4-5-8(6-9(7)11)12-10(14)13(2)3/h4-6H,1-3H3,(H,12,14) CH$LINK: CAS 15545-48-9 CH$LINK: INCHIKEY JXCGFZXSOMJFOA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015217.txt b/BAFG/MSBNK-BAFG-CSL23111015217.txt index dae28c69e87..fbd658e1aed 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015217.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015217.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(=CC=C1)C)N(CCOC)C(=O)CCl CH$IUPAC: InChI=1S/C13H18ClNO2/c1-10-5-4-6-11(2)13(10)15(7-8-17-3)12(16)9-14/h4-6H,7-9H2,1-3H3 CH$LINK: CAS 50563-36-5 CH$LINK: INCHIKEY SCCDDNKJYDZXMM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015218.txt b/BAFG/MSBNK-BAFG-CSL23111015218.txt index da6d2bdfbe1..42179a1909d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015218.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015218.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(=CC=C1)C)N(CCOC)C(=O)CCl CH$IUPAC: InChI=1S/C13H18ClNO2/c1-10-5-4-6-11(2)13(10)15(7-8-17-3)12(16)9-14/h4-6H,7-9H2,1-3H3 CH$LINK: CAS 50563-36-5 CH$LINK: INCHIKEY SCCDDNKJYDZXMM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015219.txt b/BAFG/MSBNK-BAFG-CSL23111015219.txt index a645c644652..494e86b3070 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015219.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015219.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(=CC=C1)C)N(CCOC)C(=O)CCl CH$IUPAC: InChI=1S/C13H18ClNO2/c1-10-5-4-6-11(2)13(10)15(7-8-17-3)12(16)9-14/h4-6H,7-9H2,1-3H3 CH$LINK: CAS 50563-36-5 CH$LINK: INCHIKEY SCCDDNKJYDZXMM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015220.txt b/BAFG/MSBNK-BAFG-CSL23111015220.txt index e9e8ae59a0a..55abd7e282a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015220.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015220.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(=CC=C1)C)N(CCOC)C(=O)CCl CH$IUPAC: InChI=1S/C13H18ClNO2/c1-10-5-4-6-11(2)13(10)15(7-8-17-3)12(16)9-14/h4-6H,7-9H2,1-3H3 CH$LINK: CAS 50563-36-5 CH$LINK: INCHIKEY SCCDDNKJYDZXMM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015221.txt b/BAFG/MSBNK-BAFG-CSL23111015221.txt index 905f92f917b..d5121a24f08 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015221.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015221.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(=CC=C1)C)N(CCOC)C(=O)CCl CH$IUPAC: InChI=1S/C13H18ClNO2/c1-10-5-4-6-11(2)13(10)15(7-8-17-3)12(16)9-14/h4-6H,7-9H2,1-3H3 CH$LINK: CAS 50563-36-5 CH$LINK: INCHIKEY SCCDDNKJYDZXMM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015222.txt b/BAFG/MSBNK-BAFG-CSL23111015222.txt index 11a7a615800..5b8fbdef2fd 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015222.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015222.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(=CC=C1)C)N(CCOC)C(=O)CCl CH$IUPAC: InChI=1S/C13H18ClNO2/c1-10-5-4-6-11(2)13(10)15(7-8-17-3)12(16)9-14/h4-6H,7-9H2,1-3H3 CH$LINK: CAS 50563-36-5 CH$LINK: INCHIKEY SCCDDNKJYDZXMM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015223.txt b/BAFG/MSBNK-BAFG-CSL23111015223.txt index c6a44a05690..c849d211603 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015223.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015223.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(=CC=C1)C)N(CCOC)C(=O)CCl CH$IUPAC: InChI=1S/C13H18ClNO2/c1-10-5-4-6-11(2)13(10)15(7-8-17-3)12(16)9-14/h4-6H,7-9H2,1-3H3 CH$LINK: CAS 50563-36-5 CH$LINK: INCHIKEY SCCDDNKJYDZXMM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015224.txt b/BAFG/MSBNK-BAFG-CSL23111015224.txt index 79b770a9f95..6f457405b3f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015224.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015224.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(=CC=C1)C)N(CCOC)C(=O)CCl CH$IUPAC: InChI=1S/C13H18ClNO2/c1-10-5-4-6-11(2)13(10)15(7-8-17-3)12(16)9-14/h4-6H,7-9H2,1-3H3 CH$LINK: CAS 50563-36-5 CH$LINK: INCHIKEY SCCDDNKJYDZXMM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015225.txt b/BAFG/MSBNK-BAFG-CSL23111015225.txt index 3b692a5abea..8ca973e718c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015225.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015225.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(=CC=C1)C)N(CCOC)C(=O)CCl CH$IUPAC: InChI=1S/C13H18ClNO2/c1-10-5-4-6-11(2)13(10)15(7-8-17-3)12(16)9-14/h4-6H,7-9H2,1-3H3 CH$LINK: CAS 50563-36-5 CH$LINK: INCHIKEY SCCDDNKJYDZXMM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015226.txt b/BAFG/MSBNK-BAFG-CSL23111015226.txt index 55fb693f241..1c420292979 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015226.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015226.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(=CC=C1)C)N(CCOC)C(=O)CCl CH$IUPAC: InChI=1S/C13H18ClNO2/c1-10-5-4-6-11(2)13(10)15(7-8-17-3)12(16)9-14/h4-6H,7-9H2,1-3H3 CH$LINK: CAS 50563-36-5 CH$LINK: INCHIKEY SCCDDNKJYDZXMM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015227.txt b/BAFG/MSBNK-BAFG-CSL23111015227.txt index 303221237f3..9c31a6a31d3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015227.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015227.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(=CC=C1)C)N(CCOC)C(=O)CCl CH$IUPAC: InChI=1S/C13H18ClNO2/c1-10-5-4-6-11(2)13(10)15(7-8-17-3)12(16)9-14/h4-6H,7-9H2,1-3H3 CH$LINK: CAS 50563-36-5 CH$LINK: INCHIKEY SCCDDNKJYDZXMM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015228.txt b/BAFG/MSBNK-BAFG-CSL23111015228.txt index bd8233ecb8b..b524da3de2a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015228.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015228.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(=CC=C1)C)N(CCOC)C(=O)CCl CH$IUPAC: InChI=1S/C13H18ClNO2/c1-10-5-4-6-11(2)13(10)15(7-8-17-3)12(16)9-14/h4-6H,7-9H2,1-3H3 CH$LINK: CAS 50563-36-5 CH$LINK: INCHIKEY SCCDDNKJYDZXMM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015229.txt b/BAFG/MSBNK-BAFG-CSL23111015229.txt index 6ef77183810..619148c9173 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015229.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015229.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(=CC=C1)C)N(CCOC)C(=O)CCl CH$IUPAC: InChI=1S/C13H18ClNO2/c1-10-5-4-6-11(2)13(10)15(7-8-17-3)12(16)9-14/h4-6H,7-9H2,1-3H3 CH$LINK: CAS 50563-36-5 CH$LINK: INCHIKEY SCCDDNKJYDZXMM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015230.txt b/BAFG/MSBNK-BAFG-CSL23111015230.txt index 6a369863ff2..47e125fd481 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015230.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015230.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(=CC=C1)C)N(CCOC)C(=O)CCl CH$IUPAC: InChI=1S/C13H18ClNO2/c1-10-5-4-6-11(2)13(10)15(7-8-17-3)12(16)9-14/h4-6H,7-9H2,1-3H3 CH$LINK: CAS 50563-36-5 CH$LINK: INCHIKEY SCCDDNKJYDZXMM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015231.txt b/BAFG/MSBNK-BAFG-CSL23111015231.txt index 16aa48f4c56..e65dcf063c7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015231.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015231.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(=CC=C1)C)N(CCOC)C(=O)CCl CH$IUPAC: InChI=1S/C13H18ClNO2/c1-10-5-4-6-11(2)13(10)15(7-8-17-3)12(16)9-14/h4-6H,7-9H2,1-3H3 CH$LINK: CAS 50563-36-5 CH$LINK: INCHIKEY SCCDDNKJYDZXMM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015232.txt b/BAFG/MSBNK-BAFG-CSL23111015232.txt index ed6f129d502..9c32cae6be1 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015232.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015232.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(=CC=C1)C)N(CCOC)C(=O)CCl CH$IUPAC: InChI=1S/C13H18ClNO2/c1-10-5-4-6-11(2)13(10)15(7-8-17-3)12(16)9-14/h4-6H,7-9H2,1-3H3 CH$LINK: CAS 50563-36-5 CH$LINK: INCHIKEY SCCDDNKJYDZXMM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015233.txt b/BAFG/MSBNK-BAFG-CSL23111015233.txt index 4ce84ed7806..fada1db4bed 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015233.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015233.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCCN(C)C CH$IUPAC: InChI=1S/C16H35N/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17(2)3/h4-16H2,1-3H3 CH$LINK: CAS 112-75-4 CH$LINK: INCHIKEY SFBHPFQSSDCYSL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015234.txt b/BAFG/MSBNK-BAFG-CSL23111015234.txt index 2294df4a2b2..a156f23a612 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015234.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015234.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCCN(C)C CH$IUPAC: InChI=1S/C16H35N/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17(2)3/h4-16H2,1-3H3 CH$LINK: CAS 112-75-4 CH$LINK: INCHIKEY SFBHPFQSSDCYSL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015235.txt b/BAFG/MSBNK-BAFG-CSL23111015235.txt index 5f1e782f22d..25f74046a39 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015235.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015235.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCCN(C)C CH$IUPAC: InChI=1S/C16H35N/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17(2)3/h4-16H2,1-3H3 CH$LINK: CAS 112-75-4 CH$LINK: INCHIKEY SFBHPFQSSDCYSL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015236.txt b/BAFG/MSBNK-BAFG-CSL23111015236.txt index 510725fe98a..63bb0bb4212 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015236.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015236.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCCN(C)C CH$IUPAC: InChI=1S/C16H35N/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17(2)3/h4-16H2,1-3H3 CH$LINK: CAS 112-75-4 CH$LINK: INCHIKEY SFBHPFQSSDCYSL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015237.txt b/BAFG/MSBNK-BAFG-CSL23111015237.txt index cbb10f00c85..4136904fd53 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015237.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015237.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCCN(C)C CH$IUPAC: InChI=1S/C16H35N/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17(2)3/h4-16H2,1-3H3 CH$LINK: CAS 112-75-4 CH$LINK: INCHIKEY SFBHPFQSSDCYSL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015238.txt b/BAFG/MSBNK-BAFG-CSL23111015238.txt index 7f9c24724b7..189961df172 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015238.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015238.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCCN(C)C CH$IUPAC: InChI=1S/C16H35N/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17(2)3/h4-16H2,1-3H3 CH$LINK: CAS 112-75-4 CH$LINK: INCHIKEY SFBHPFQSSDCYSL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015239.txt b/BAFG/MSBNK-BAFG-CSL23111015239.txt index 44821eab73c..6822c65b4d6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015239.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015239.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCCN(C)C CH$IUPAC: InChI=1S/C16H35N/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17(2)3/h4-16H2,1-3H3 CH$LINK: CAS 112-75-4 CH$LINK: INCHIKEY SFBHPFQSSDCYSL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015240.txt b/BAFG/MSBNK-BAFG-CSL23111015240.txt index ea782fb7ec4..1e2937fc0a8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015240.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015240.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCCN(C)C CH$IUPAC: InChI=1S/C16H35N/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17(2)3/h4-16H2,1-3H3 CH$LINK: CAS 112-75-4 CH$LINK: INCHIKEY SFBHPFQSSDCYSL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015241.txt b/BAFG/MSBNK-BAFG-CSL23111015241.txt index 7c7cc11d9b5..50e81ce9013 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015241.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015241.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCCN(C)C CH$IUPAC: InChI=1S/C16H35N/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17(2)3/h4-16H2,1-3H3 CH$LINK: CAS 112-75-4 CH$LINK: INCHIKEY SFBHPFQSSDCYSL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015242.txt b/BAFG/MSBNK-BAFG-CSL23111015242.txt index 11146c9fab1..70e4bcf3771 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015242.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015242.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCCN(C)C CH$IUPAC: InChI=1S/C16H35N/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17(2)3/h4-16H2,1-3H3 CH$LINK: CAS 112-75-4 CH$LINK: INCHIKEY SFBHPFQSSDCYSL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015243.txt b/BAFG/MSBNK-BAFG-CSL23111015243.txt index 4323d7dbf2d..c8351286100 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015243.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015243.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCCN(C)C CH$IUPAC: InChI=1S/C16H35N/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17(2)3/h4-16H2,1-3H3 CH$LINK: CAS 112-75-4 CH$LINK: INCHIKEY SFBHPFQSSDCYSL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015244.txt b/BAFG/MSBNK-BAFG-CSL23111015244.txt index 6de23e020b1..08b4e73d37e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015244.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015244.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCCN(C)C CH$IUPAC: InChI=1S/C16H35N/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17(2)3/h4-16H2,1-3H3 CH$LINK: CAS 112-75-4 CH$LINK: INCHIKEY SFBHPFQSSDCYSL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015245.txt b/BAFG/MSBNK-BAFG-CSL23111015245.txt index 517d7552642..3c13fb34fa0 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015245.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015245.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCCN(C)C CH$IUPAC: InChI=1S/C16H35N/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17(2)3/h4-16H2,1-3H3 CH$LINK: CAS 112-75-4 CH$LINK: INCHIKEY SFBHPFQSSDCYSL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015246.txt b/BAFG/MSBNK-BAFG-CSL23111015246.txt index 8932099b328..396f68c481e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015246.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015246.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCCN(C)C CH$IUPAC: InChI=1S/C16H35N/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17(2)3/h4-16H2,1-3H3 CH$LINK: CAS 112-75-4 CH$LINK: INCHIKEY SFBHPFQSSDCYSL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015247.txt b/BAFG/MSBNK-BAFG-CSL23111015247.txt index 49c0637c862..4015fc9e8be 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015247.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015247.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCCN(C)C CH$IUPAC: InChI=1S/C16H35N/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17(2)3/h4-16H2,1-3H3 CH$LINK: CAS 112-75-4 CH$LINK: INCHIKEY SFBHPFQSSDCYSL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015248.txt b/BAFG/MSBNK-BAFG-CSL23111015248.txt index b7fbde7dc04..6ee32869f64 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015248.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015248.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCCN(C)C CH$IUPAC: InChI=1S/C16H35N/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17(2)3/h4-16H2,1-3H3 CH$LINK: CAS 112-75-4 CH$LINK: INCHIKEY SFBHPFQSSDCYSL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015249.txt b/BAFG/MSBNK-BAFG-CSL23111015249.txt index 255ead77a54..495a74d3452 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015249.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015249.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=C(N=C(C(=O)N1)C(=O)N)F CH$IUPAC: InChI=1S/C5H4FN3O2/c6-2-1-8-5(11)3(9-2)4(7)10/h1H,(H2,7,10)(H,8,11) CH$LINK: CAS 259793-96-9 CH$LINK: INCHIKEY ZCGNOVWYSGBHAU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000067; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015250.txt b/BAFG/MSBNK-BAFG-CSL23111015250.txt index 5fbb0bae1ce..95f227409bb 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015250.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015250.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=C(N=C(C(=O)N1)C(=O)N)F CH$IUPAC: InChI=1S/C5H4FN3O2/c6-2-1-8-5(11)3(9-2)4(7)10/h1H,(H2,7,10)(H,8,11) CH$LINK: CAS 259793-96-9 CH$LINK: INCHIKEY ZCGNOVWYSGBHAU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000067; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015251.txt b/BAFG/MSBNK-BAFG-CSL23111015251.txt index 62c5785d946..9cd97753c9f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015251.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015251.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=C(N=C(C(=O)N1)C(=O)N)F CH$IUPAC: InChI=1S/C5H4FN3O2/c6-2-1-8-5(11)3(9-2)4(7)10/h1H,(H2,7,10)(H,8,11) CH$LINK: CAS 259793-96-9 CH$LINK: INCHIKEY ZCGNOVWYSGBHAU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000067; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015252.txt b/BAFG/MSBNK-BAFG-CSL23111015252.txt index 6b97d0ee402..b67cc4e4d6f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015252.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015252.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=C(N=C(C(=O)N1)C(=O)N)F CH$IUPAC: InChI=1S/C5H4FN3O2/c6-2-1-8-5(11)3(9-2)4(7)10/h1H,(H2,7,10)(H,8,11) CH$LINK: CAS 259793-96-9 CH$LINK: INCHIKEY ZCGNOVWYSGBHAU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000067; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015253.txt b/BAFG/MSBNK-BAFG-CSL23111015253.txt index bff5f36c17a..07716fbcb59 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015253.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015253.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=C(N=C(C(=O)N1)C(=O)N)F CH$IUPAC: InChI=1S/C5H4FN3O2/c6-2-1-8-5(11)3(9-2)4(7)10/h1H,(H2,7,10)(H,8,11) CH$LINK: CAS 259793-96-9 CH$LINK: INCHIKEY ZCGNOVWYSGBHAU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000067; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015254.txt b/BAFG/MSBNK-BAFG-CSL23111015254.txt index a0ee8136fb1..4c3487c142d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015254.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015254.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=C(N=C(C(=O)N1)C(=O)N)F CH$IUPAC: InChI=1S/C5H4FN3O2/c6-2-1-8-5(11)3(9-2)4(7)10/h1H,(H2,7,10)(H,8,11) CH$LINK: CAS 259793-96-9 CH$LINK: INCHIKEY ZCGNOVWYSGBHAU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000067; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015255.txt b/BAFG/MSBNK-BAFG-CSL23111015255.txt index 05550accce0..62824927f89 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015255.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015255.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=C(N=C(C(=O)N1)C(=O)N)F CH$IUPAC: InChI=1S/C5H4FN3O2/c6-2-1-8-5(11)3(9-2)4(7)10/h1H,(H2,7,10)(H,8,11) CH$LINK: CAS 259793-96-9 CH$LINK: INCHIKEY ZCGNOVWYSGBHAU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000067; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015256.txt b/BAFG/MSBNK-BAFG-CSL23111015256.txt index e9b4b8ce04c..0276d0cfa89 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015256.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015256.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=C(N=C(C(=O)N1)C(=O)N)F CH$IUPAC: InChI=1S/C5H4FN3O2/c6-2-1-8-5(11)3(9-2)4(7)10/h1H,(H2,7,10)(H,8,11) CH$LINK: CAS 259793-96-9 CH$LINK: INCHIKEY ZCGNOVWYSGBHAU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000067; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015257.txt b/BAFG/MSBNK-BAFG-CSL23111015257.txt index a8df7526aab..6bed2dd4dbd 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015257.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015257.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=C(N=C(C(=O)N1)C(=O)N)F CH$IUPAC: InChI=1S/C5H4FN3O2/c6-2-1-8-5(11)3(9-2)4(7)10/h1H,(H2,7,10)(H,8,11) CH$LINK: CAS 259793-96-9 CH$LINK: INCHIKEY ZCGNOVWYSGBHAU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000067; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015258.txt b/BAFG/MSBNK-BAFG-CSL23111015258.txt index 92bf2a51ea0..31f5e7cf778 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015258.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015258.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=C(N=C(C(=O)N1)C(=O)N)F CH$IUPAC: InChI=1S/C5H4FN3O2/c6-2-1-8-5(11)3(9-2)4(7)10/h1H,(H2,7,10)(H,8,11) CH$LINK: CAS 259793-96-9 CH$LINK: INCHIKEY ZCGNOVWYSGBHAU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000067; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015259.txt b/BAFG/MSBNK-BAFG-CSL23111015259.txt index 21c8609318e..049306e11a0 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015259.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015259.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=C(N=C(C(=O)N1)C(=O)N)F CH$IUPAC: InChI=1S/C5H4FN3O2/c6-2-1-8-5(11)3(9-2)4(7)10/h1H,(H2,7,10)(H,8,11) CH$LINK: CAS 259793-96-9 CH$LINK: INCHIKEY ZCGNOVWYSGBHAU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000067; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015260.txt b/BAFG/MSBNK-BAFG-CSL23111015260.txt index 49d68a6164c..2d7d806348f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015260.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015260.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=C(N=C(C(=O)N1)C(=O)N)F CH$IUPAC: InChI=1S/C5H4FN3O2/c6-2-1-8-5(11)3(9-2)4(7)10/h1H,(H2,7,10)(H,8,11) CH$LINK: CAS 259793-96-9 CH$LINK: INCHIKEY ZCGNOVWYSGBHAU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000067; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015261.txt b/BAFG/MSBNK-BAFG-CSL23111015261.txt index 186141d444e..133264bd4fd 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015261.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015261.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=C(N=C(C(=O)N1)C(=O)N)F CH$IUPAC: InChI=1S/C5H4FN3O2/c6-2-1-8-5(11)3(9-2)4(7)10/h1H,(H2,7,10)(H,8,11) CH$LINK: CAS 259793-96-9 CH$LINK: INCHIKEY ZCGNOVWYSGBHAU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000067; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015262.txt b/BAFG/MSBNK-BAFG-CSL23111015262.txt index 4ad4ac46201..5bd6b4f1899 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015262.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015262.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=C(N=C(C(=O)N1)C(=O)N)F CH$IUPAC: InChI=1S/C5H4FN3O2/c6-2-1-8-5(11)3(9-2)4(7)10/h1H,(H2,7,10)(H,8,11) CH$LINK: CAS 259793-96-9 CH$LINK: INCHIKEY ZCGNOVWYSGBHAU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000067; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015263.txt b/BAFG/MSBNK-BAFG-CSL23111015263.txt index 3362b4a7e0e..718995f7178 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015263.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015263.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=C(N=C(C(=O)N1)C(=O)N)F CH$IUPAC: InChI=1S/C5H4FN3O2/c6-2-1-8-5(11)3(9-2)4(7)10/h1H,(H2,7,10)(H,8,11) CH$LINK: CAS 259793-96-9 CH$LINK: INCHIKEY ZCGNOVWYSGBHAU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000067; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015264.txt b/BAFG/MSBNK-BAFG-CSL23111015264.txt index 65eb9c50a41..22fccb803f6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015264.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015264.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CSC(=C1N(C(C)COC)C(=O)CCl)C CH$IUPAC: InChI=1S/C12H18ClNO2S/c1-8-7-17-10(3)12(8)14(11(15)5-13)9(2)6-16-4/h7,9H,5-6H2,1-4H3 CH$LINK: CAS 87674-68-8 CH$LINK: INCHIKEY JLYFCTQDENRSOL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004144; Organic compounds; Organoheterocyclic compounds; Heteroaromatic compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015265.txt b/BAFG/MSBNK-BAFG-CSL23111015265.txt index a125dff9230..0129b1bafb3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015265.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015265.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CSC(=C1N(C(C)COC)C(=O)CCl)C CH$IUPAC: InChI=1S/C12H18ClNO2S/c1-8-7-17-10(3)12(8)14(11(15)5-13)9(2)6-16-4/h7,9H,5-6H2,1-4H3 CH$LINK: CAS 87674-68-8 CH$LINK: INCHIKEY JLYFCTQDENRSOL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004144; Organic compounds; Organoheterocyclic compounds; Heteroaromatic compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015266.txt b/BAFG/MSBNK-BAFG-CSL23111015266.txt index 45f95291fcc..6f1cc2a31f0 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015266.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015266.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CSC(=C1N(C(C)COC)C(=O)CCl)C CH$IUPAC: InChI=1S/C12H18ClNO2S/c1-8-7-17-10(3)12(8)14(11(15)5-13)9(2)6-16-4/h7,9H,5-6H2,1-4H3 CH$LINK: CAS 87674-68-8 CH$LINK: INCHIKEY JLYFCTQDENRSOL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004144; Organic compounds; Organoheterocyclic compounds; Heteroaromatic compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015267.txt b/BAFG/MSBNK-BAFG-CSL23111015267.txt index 7341a34309d..aeb12bf8a45 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015267.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015267.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CSC(=C1N(C(C)COC)C(=O)CCl)C CH$IUPAC: InChI=1S/C12H18ClNO2S/c1-8-7-17-10(3)12(8)14(11(15)5-13)9(2)6-16-4/h7,9H,5-6H2,1-4H3 CH$LINK: CAS 87674-68-8 CH$LINK: INCHIKEY JLYFCTQDENRSOL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004144; Organic compounds; Organoheterocyclic compounds; Heteroaromatic compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015268.txt b/BAFG/MSBNK-BAFG-CSL23111015268.txt index c68c61ffabd..b9b4b09ac0e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015268.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015268.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CSC(=C1N(C(C)COC)C(=O)CCl)C CH$IUPAC: InChI=1S/C12H18ClNO2S/c1-8-7-17-10(3)12(8)14(11(15)5-13)9(2)6-16-4/h7,9H,5-6H2,1-4H3 CH$LINK: CAS 87674-68-8 CH$LINK: INCHIKEY JLYFCTQDENRSOL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004144; Organic compounds; Organoheterocyclic compounds; Heteroaromatic compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015269.txt b/BAFG/MSBNK-BAFG-CSL23111015269.txt index c42ffbcdc64..4d0513f946a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015269.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015269.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CSC(=C1N(C(C)COC)C(=O)CCl)C CH$IUPAC: InChI=1S/C12H18ClNO2S/c1-8-7-17-10(3)12(8)14(11(15)5-13)9(2)6-16-4/h7,9H,5-6H2,1-4H3 CH$LINK: CAS 87674-68-8 CH$LINK: INCHIKEY JLYFCTQDENRSOL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004144; Organic compounds; Organoheterocyclic compounds; Heteroaromatic compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015270.txt b/BAFG/MSBNK-BAFG-CSL23111015270.txt index 2e05bcb17e8..881ee9718f2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015270.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015270.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CSC(=C1N(C(C)COC)C(=O)CCl)C CH$IUPAC: InChI=1S/C12H18ClNO2S/c1-8-7-17-10(3)12(8)14(11(15)5-13)9(2)6-16-4/h7,9H,5-6H2,1-4H3 CH$LINK: CAS 87674-68-8 CH$LINK: INCHIKEY JLYFCTQDENRSOL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004144; Organic compounds; Organoheterocyclic compounds; Heteroaromatic compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015271.txt b/BAFG/MSBNK-BAFG-CSL23111015271.txt index 65fd425c07f..75fe4f5a252 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015271.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015271.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CSC(=C1N(C(C)COC)C(=O)CCl)C CH$IUPAC: InChI=1S/C12H18ClNO2S/c1-8-7-17-10(3)12(8)14(11(15)5-13)9(2)6-16-4/h7,9H,5-6H2,1-4H3 CH$LINK: CAS 87674-68-8 CH$LINK: INCHIKEY JLYFCTQDENRSOL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004144; Organic compounds; Organoheterocyclic compounds; Heteroaromatic compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015272.txt b/BAFG/MSBNK-BAFG-CSL23111015272.txt index f92e1ec15c5..723ce14c577 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015272.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015272.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CSC(=C1N(C(C)COC)C(=O)CCl)C CH$IUPAC: InChI=1S/C12H18ClNO2S/c1-8-7-17-10(3)12(8)14(11(15)5-13)9(2)6-16-4/h7,9H,5-6H2,1-4H3 CH$LINK: CAS 87674-68-8 CH$LINK: INCHIKEY JLYFCTQDENRSOL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004144; Organic compounds; Organoheterocyclic compounds; Heteroaromatic compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015273.txt b/BAFG/MSBNK-BAFG-CSL23111015273.txt index 58da2a3bab8..31f8c033f99 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015273.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015273.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CSC(=C1N(C(C)COC)C(=O)CCl)C CH$IUPAC: InChI=1S/C12H18ClNO2S/c1-8-7-17-10(3)12(8)14(11(15)5-13)9(2)6-16-4/h7,9H,5-6H2,1-4H3 CH$LINK: CAS 87674-68-8 CH$LINK: INCHIKEY JLYFCTQDENRSOL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004144; Organic compounds; Organoheterocyclic compounds; Heteroaromatic compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015274.txt b/BAFG/MSBNK-BAFG-CSL23111015274.txt index caf6969029f..e2695a93042 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015274.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015274.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CSC(=C1N(C(C)COC)C(=O)CCl)C CH$IUPAC: InChI=1S/C12H18ClNO2S/c1-8-7-17-10(3)12(8)14(11(15)5-13)9(2)6-16-4/h7,9H,5-6H2,1-4H3 CH$LINK: CAS 87674-68-8 CH$LINK: INCHIKEY JLYFCTQDENRSOL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004144; Organic compounds; Organoheterocyclic compounds; Heteroaromatic compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015275.txt b/BAFG/MSBNK-BAFG-CSL23111015275.txt index 05ed02fdf04..125c8830767 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015275.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015275.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CSC(=C1N(C(C)COC)C(=O)CCl)C CH$IUPAC: InChI=1S/C12H18ClNO2S/c1-8-7-17-10(3)12(8)14(11(15)5-13)9(2)6-16-4/h7,9H,5-6H2,1-4H3 CH$LINK: CAS 87674-68-8 CH$LINK: INCHIKEY JLYFCTQDENRSOL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004144; Organic compounds; Organoheterocyclic compounds; Heteroaromatic compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015276.txt b/BAFG/MSBNK-BAFG-CSL23111015276.txt index 3549a18ad6d..f78c22ec4e8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015276.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015276.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CSC(=C1N(C(C)COC)C(=O)CCl)C CH$IUPAC: InChI=1S/C12H18ClNO2S/c1-8-7-17-10(3)12(8)14(11(15)5-13)9(2)6-16-4/h7,9H,5-6H2,1-4H3 CH$LINK: CAS 87674-68-8 CH$LINK: INCHIKEY JLYFCTQDENRSOL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004144; Organic compounds; Organoheterocyclic compounds; Heteroaromatic compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015277.txt b/BAFG/MSBNK-BAFG-CSL23111015277.txt index a8d4a5f28d8..31e923d444d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015277.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015277.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CSC(=C1N(C(C)COC)C(=O)CCl)C CH$IUPAC: InChI=1S/C12H18ClNO2S/c1-8-7-17-10(3)12(8)14(11(15)5-13)9(2)6-16-4/h7,9H,5-6H2,1-4H3 CH$LINK: CAS 87674-68-8 CH$LINK: INCHIKEY JLYFCTQDENRSOL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004144; Organic compounds; Organoheterocyclic compounds; Heteroaromatic compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015278.txt b/BAFG/MSBNK-BAFG-CSL23111015278.txt index 7d111023068..4a51222d437 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015278.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015278.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CSC(=C1N(C(C)COC)C(=O)CCl)C CH$IUPAC: InChI=1S/C12H18ClNO2S/c1-8-7-17-10(3)12(8)14(11(15)5-13)9(2)6-16-4/h7,9H,5-6H2,1-4H3 CH$LINK: CAS 87674-68-8 CH$LINK: INCHIKEY JLYFCTQDENRSOL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004144; Organic compounds; Organoheterocyclic compounds; Heteroaromatic compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015279.txt b/BAFG/MSBNK-BAFG-CSL23111015279.txt index c4171179545..20140b3f27d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015279.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015279.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CSC(=C1N(C(C)COC)C(=O)CCl)C CH$IUPAC: InChI=1S/C12H18ClNO2S/c1-8-7-17-10(3)12(8)14(11(15)5-13)9(2)6-16-4/h7,9H,5-6H2,1-4H3 CH$LINK: CAS 87674-68-8 CH$LINK: INCHIKEY JLYFCTQDENRSOL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004144; Organic compounds; Organoheterocyclic compounds; Heteroaromatic compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015280.txt b/BAFG/MSBNK-BAFG-CSL23111015280.txt index d5f54544416..3badcddb108 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015280.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015280.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cccc(c1N(CCOC)C(=O)CS(=O)(=O)O)C CH$IUPAC: InChI=1S/C13H19NO5S/c1-10-5-4-6-11(2)13(10)14(7-8-19-3)12(15)9-20(16,17)18/h4-6H,7-9H2,1-3H3,(H,16,17,18) CH$LINK: CAS 1231710-75-0 CH$LINK: INCHIKEY RVSCDWJKJDBFRS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015281.txt b/BAFG/MSBNK-BAFG-CSL23111015281.txt index 87262ee79fb..ab2e8e764bd 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015281.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015281.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cccc(c1N(CCOC)C(=O)CS(=O)(=O)O)C CH$IUPAC: InChI=1S/C13H19NO5S/c1-10-5-4-6-11(2)13(10)14(7-8-19-3)12(15)9-20(16,17)18/h4-6H,7-9H2,1-3H3,(H,16,17,18) CH$LINK: CAS 1231710-75-0 CH$LINK: INCHIKEY RVSCDWJKJDBFRS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015282.txt b/BAFG/MSBNK-BAFG-CSL23111015282.txt index 67c3adc7adb..8dc6773ce23 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015282.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015282.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cccc(c1N(CCOC)C(=O)CS(=O)(=O)O)C CH$IUPAC: InChI=1S/C13H19NO5S/c1-10-5-4-6-11(2)13(10)14(7-8-19-3)12(15)9-20(16,17)18/h4-6H,7-9H2,1-3H3,(H,16,17,18) CH$LINK: CAS 1231710-75-0 CH$LINK: INCHIKEY RVSCDWJKJDBFRS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015283.txt b/BAFG/MSBNK-BAFG-CSL23111015283.txt index a97c952f28c..ec812909350 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015283.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015283.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cccc(c1N(CCOC)C(=O)CS(=O)(=O)O)C CH$IUPAC: InChI=1S/C13H19NO5S/c1-10-5-4-6-11(2)13(10)14(7-8-19-3)12(15)9-20(16,17)18/h4-6H,7-9H2,1-3H3,(H,16,17,18) CH$LINK: CAS 1231710-75-0 CH$LINK: INCHIKEY RVSCDWJKJDBFRS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015284.txt b/BAFG/MSBNK-BAFG-CSL23111015284.txt index 68536cceeed..978557986cd 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015284.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015284.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cccc(c1N(CCOC)C(=O)CS(=O)(=O)O)C CH$IUPAC: InChI=1S/C13H19NO5S/c1-10-5-4-6-11(2)13(10)14(7-8-19-3)12(15)9-20(16,17)18/h4-6H,7-9H2,1-3H3,(H,16,17,18) CH$LINK: CAS 1231710-75-0 CH$LINK: INCHIKEY RVSCDWJKJDBFRS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015285.txt b/BAFG/MSBNK-BAFG-CSL23111015285.txt index 900e3e6108c..4f9e2aa0e02 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015285.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015285.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cccc(c1N(CCOC)C(=O)CS(=O)(=O)O)C CH$IUPAC: InChI=1S/C13H19NO5S/c1-10-5-4-6-11(2)13(10)14(7-8-19-3)12(15)9-20(16,17)18/h4-6H,7-9H2,1-3H3,(H,16,17,18) CH$LINK: CAS 1231710-75-0 CH$LINK: INCHIKEY RVSCDWJKJDBFRS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015286.txt b/BAFG/MSBNK-BAFG-CSL23111015286.txt index dfe29045aca..0c84b27064d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015286.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015286.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cccc(c1N(CCOC)C(=O)CS(=O)(=O)O)C CH$IUPAC: InChI=1S/C13H19NO5S/c1-10-5-4-6-11(2)13(10)14(7-8-19-3)12(15)9-20(16,17)18/h4-6H,7-9H2,1-3H3,(H,16,17,18) CH$LINK: CAS 1231710-75-0 CH$LINK: INCHIKEY RVSCDWJKJDBFRS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015287.txt b/BAFG/MSBNK-BAFG-CSL23111015287.txt index 9ec89d2f7b6..63ea8796583 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015287.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015287.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cccc(c1N(CCOC)C(=O)CS(=O)(=O)O)C CH$IUPAC: InChI=1S/C13H19NO5S/c1-10-5-4-6-11(2)13(10)14(7-8-19-3)12(15)9-20(16,17)18/h4-6H,7-9H2,1-3H3,(H,16,17,18) CH$LINK: CAS 1231710-75-0 CH$LINK: INCHIKEY RVSCDWJKJDBFRS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015288.txt b/BAFG/MSBNK-BAFG-CSL23111015288.txt index d35f738b9c5..3f95644cb4b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015288.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015288.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cccc(c1N(CCOC)C(=O)CS(=O)(=O)O)C CH$IUPAC: InChI=1S/C13H19NO5S/c1-10-5-4-6-11(2)13(10)14(7-8-19-3)12(15)9-20(16,17)18/h4-6H,7-9H2,1-3H3,(H,16,17,18) CH$LINK: CAS 1231710-75-0 CH$LINK: INCHIKEY RVSCDWJKJDBFRS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015289.txt b/BAFG/MSBNK-BAFG-CSL23111015289.txt index 1fc427c3d0b..71bb9ae2632 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015289.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015289.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cccc(c1N(CCOC)C(=O)CS(=O)(=O)O)C CH$IUPAC: InChI=1S/C13H19NO5S/c1-10-5-4-6-11(2)13(10)14(7-8-19-3)12(15)9-20(16,17)18/h4-6H,7-9H2,1-3H3,(H,16,17,18) CH$LINK: CAS 1231710-75-0 CH$LINK: INCHIKEY RVSCDWJKJDBFRS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015290.txt b/BAFG/MSBNK-BAFG-CSL23111015290.txt index 8f25d5b1994..9fbea91b06d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015290.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015290.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cccc(c1N(CCOC)C(=O)CS(=O)(=O)O)C CH$IUPAC: InChI=1S/C13H19NO5S/c1-10-5-4-6-11(2)13(10)14(7-8-19-3)12(15)9-20(16,17)18/h4-6H,7-9H2,1-3H3,(H,16,17,18) CH$LINK: CAS 1231710-75-0 CH$LINK: INCHIKEY RVSCDWJKJDBFRS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015291.txt b/BAFG/MSBNK-BAFG-CSL23111015291.txt index f36d1a04e71..47cccd50322 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015291.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015291.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cccc(c1N(CCOC)C(=O)CS(=O)(=O)O)C CH$IUPAC: InChI=1S/C13H19NO5S/c1-10-5-4-6-11(2)13(10)14(7-8-19-3)12(15)9-20(16,17)18/h4-6H,7-9H2,1-3H3,(H,16,17,18) CH$LINK: CAS 1231710-75-0 CH$LINK: INCHIKEY RVSCDWJKJDBFRS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015292.txt b/BAFG/MSBNK-BAFG-CSL23111015292.txt index 6e7d14e6b27..f19b69cf0eb 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015292.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015292.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cccc(c1N(CCOC)C(=O)CS(=O)(=O)O)C CH$IUPAC: InChI=1S/C13H19NO5S/c1-10-5-4-6-11(2)13(10)14(7-8-19-3)12(15)9-20(16,17)18/h4-6H,7-9H2,1-3H3,(H,16,17,18) CH$LINK: CAS 1231710-75-0 CH$LINK: INCHIKEY RVSCDWJKJDBFRS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015293.txt b/BAFG/MSBNK-BAFG-CSL23111015293.txt index 580b855d258..789b8920609 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015293.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015293.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cccc(c1N(CCOC)C(=O)CS(=O)(=O)O)C CH$IUPAC: InChI=1S/C13H19NO5S/c1-10-5-4-6-11(2)13(10)14(7-8-19-3)12(15)9-20(16,17)18/h4-6H,7-9H2,1-3H3,(H,16,17,18) CH$LINK: CAS 1231710-75-0 CH$LINK: INCHIKEY RVSCDWJKJDBFRS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015294.txt b/BAFG/MSBNK-BAFG-CSL23111015294.txt index 32fbf54f337..15343471f5d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015294.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015294.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cccc(c1N(CCOC)C(=O)CS(=O)(=O)O)C CH$IUPAC: InChI=1S/C13H19NO5S/c1-10-5-4-6-11(2)13(10)14(7-8-19-3)12(15)9-20(16,17)18/h4-6H,7-9H2,1-3H3,(H,16,17,18) CH$LINK: CAS 1231710-75-0 CH$LINK: INCHIKEY RVSCDWJKJDBFRS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015295.txt b/BAFG/MSBNK-BAFG-CSL23111015295.txt index 7a1d6ed4ca0..7a03e2bcb42 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015295.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015295.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cccc(c1N(CCOC)C(=O)CS(=O)(=O)O)C CH$IUPAC: InChI=1S/C13H19NO5S/c1-10-5-4-6-11(2)13(10)14(7-8-19-3)12(15)9-20(16,17)18/h4-6H,7-9H2,1-3H3,(H,16,17,18) CH$LINK: CAS 1231710-75-0 CH$LINK: INCHIKEY RVSCDWJKJDBFRS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015296.txt b/BAFG/MSBNK-BAFG-CSL23111015296.txt index 0f9132b4985..90c08ccbf46 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015296.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015296.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O CH$IUPAC: InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3 CH$LINK: CAS 97281-36-2 CH$LINK: INCHIKEY ASWBNKHCZGQVJV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002213; Organic compounds; Lipids and lipid-like molecules; Glycerophospholipids; Glycerophosphocholines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015297.txt b/BAFG/MSBNK-BAFG-CSL23111015297.txt index 2e2d9c167bc..3ad68cb1c25 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015297.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015297.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O CH$IUPAC: InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3 CH$LINK: CAS 97281-36-2 CH$LINK: INCHIKEY ASWBNKHCZGQVJV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002213; Organic compounds; Lipids and lipid-like molecules; Glycerophospholipids; Glycerophosphocholines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015298.txt b/BAFG/MSBNK-BAFG-CSL23111015298.txt index 63eee9713c6..e24bfbc441d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015298.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015298.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O CH$IUPAC: InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3 CH$LINK: CAS 97281-36-2 CH$LINK: INCHIKEY ASWBNKHCZGQVJV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002213; Organic compounds; Lipids and lipid-like molecules; Glycerophospholipids; Glycerophosphocholines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015299.txt b/BAFG/MSBNK-BAFG-CSL23111015299.txt index 5f9a1b45c1f..ef761f706cb 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015299.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015299.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O CH$IUPAC: InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3 CH$LINK: CAS 97281-36-2 CH$LINK: INCHIKEY ASWBNKHCZGQVJV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002213; Organic compounds; Lipids and lipid-like molecules; Glycerophospholipids; Glycerophosphocholines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015300.txt b/BAFG/MSBNK-BAFG-CSL23111015300.txt index 566bdde6da1..3937c83c843 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015300.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015300.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O CH$IUPAC: InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3 CH$LINK: CAS 97281-36-2 CH$LINK: INCHIKEY ASWBNKHCZGQVJV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002213; Organic compounds; Lipids and lipid-like molecules; Glycerophospholipids; Glycerophosphocholines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015301.txt b/BAFG/MSBNK-BAFG-CSL23111015301.txt index 487324e5e82..585d2d317cc 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015301.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015301.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O CH$IUPAC: InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3 CH$LINK: CAS 97281-36-2 CH$LINK: INCHIKEY ASWBNKHCZGQVJV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002213; Organic compounds; Lipids and lipid-like molecules; Glycerophospholipids; Glycerophosphocholines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015302.txt b/BAFG/MSBNK-BAFG-CSL23111015302.txt index 9ab68a22dc7..a1ea7f0579d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015302.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015302.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O CH$IUPAC: InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3 CH$LINK: CAS 97281-36-2 CH$LINK: INCHIKEY ASWBNKHCZGQVJV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002213; Organic compounds; Lipids and lipid-like molecules; Glycerophospholipids; Glycerophosphocholines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015303.txt b/BAFG/MSBNK-BAFG-CSL23111015303.txt index 9714ad3b428..0f7b2d1fe24 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015303.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015303.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O CH$IUPAC: InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3 CH$LINK: CAS 97281-36-2 CH$LINK: INCHIKEY ASWBNKHCZGQVJV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002213; Organic compounds; Lipids and lipid-like molecules; Glycerophospholipids; Glycerophosphocholines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015304.txt b/BAFG/MSBNK-BAFG-CSL23111015304.txt index abb26818b51..b0c4486d0d4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015304.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015304.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O CH$IUPAC: InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3 CH$LINK: CAS 97281-36-2 CH$LINK: INCHIKEY ASWBNKHCZGQVJV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002213; Organic compounds; Lipids and lipid-like molecules; Glycerophospholipids; Glycerophosphocholines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015305.txt b/BAFG/MSBNK-BAFG-CSL23111015305.txt index b1d41ab7ce4..1a1cabea9aa 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015305.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015305.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O CH$IUPAC: InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3 CH$LINK: CAS 97281-36-2 CH$LINK: INCHIKEY ASWBNKHCZGQVJV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002213; Organic compounds; Lipids and lipid-like molecules; Glycerophospholipids; Glycerophosphocholines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015306.txt b/BAFG/MSBNK-BAFG-CSL23111015306.txt index f50de1567ab..b39bff4c883 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015306.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015306.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O CH$IUPAC: InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3 CH$LINK: CAS 97281-36-2 CH$LINK: INCHIKEY ASWBNKHCZGQVJV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002213; Organic compounds; Lipids and lipid-like molecules; Glycerophospholipids; Glycerophosphocholines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015307.txt b/BAFG/MSBNK-BAFG-CSL23111015307.txt index 56394a50ef0..b12ba41125a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015307.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015307.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O CH$IUPAC: InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3 CH$LINK: CAS 97281-36-2 CH$LINK: INCHIKEY ASWBNKHCZGQVJV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002213; Organic compounds; Lipids and lipid-like molecules; Glycerophospholipids; Glycerophosphocholines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015308.txt b/BAFG/MSBNK-BAFG-CSL23111015308.txt index 14b66c83542..9f2a9b8317f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015308.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015308.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O CH$IUPAC: InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3 CH$LINK: CAS 97281-36-2 CH$LINK: INCHIKEY ASWBNKHCZGQVJV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002213; Organic compounds; Lipids and lipid-like molecules; Glycerophospholipids; Glycerophosphocholines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015309.txt b/BAFG/MSBNK-BAFG-CSL23111015309.txt index 2998f583283..0601f679fdd 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015309.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015309.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O CH$IUPAC: InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3 CH$LINK: CAS 97281-36-2 CH$LINK: INCHIKEY ASWBNKHCZGQVJV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002213; Organic compounds; Lipids and lipid-like molecules; Glycerophospholipids; Glycerophosphocholines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015310.txt b/BAFG/MSBNK-BAFG-CSL23111015310.txt index db21ae48d4c..49cba7bbb96 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015310.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015310.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O CH$IUPAC: InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3 CH$LINK: CAS 97281-36-2 CH$LINK: INCHIKEY ASWBNKHCZGQVJV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002213; Organic compounds; Lipids and lipid-like molecules; Glycerophospholipids; Glycerophosphocholines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015311.txt b/BAFG/MSBNK-BAFG-CSL23111015311.txt index 20b755ab041..6dcb62ad070 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015311.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015311.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C(=O)O)Oc1ccc(cc1)Oc2ccc(cn2)C(F)(F)F CH$IUPAC: InChI=1S/C15H12F3NO4/c1-9(14(20)21)22-11-3-5-12(6-4-11)23-13-7-2-10(8-19-13)15(16,17)18/h2-9H,1H3,(H,20,21) CH$LINK: CAS 69335-91-7 CH$LINK: INCHIKEY YUVKUEAFAVKILW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004676; Organic compounds; Benzenoids; Benzene and substituted derivatives; 2-phenoxypropionic acids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015312.txt b/BAFG/MSBNK-BAFG-CSL23111015312.txt index 77af7a20b85..84250fdbce8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015312.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015312.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C(=O)O)Oc1ccc(cc1)Oc2ccc(cn2)C(F)(F)F CH$IUPAC: InChI=1S/C15H12F3NO4/c1-9(14(20)21)22-11-3-5-12(6-4-11)23-13-7-2-10(8-19-13)15(16,17)18/h2-9H,1H3,(H,20,21) CH$LINK: CAS 69335-91-7 CH$LINK: INCHIKEY YUVKUEAFAVKILW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004676; Organic compounds; Benzenoids; Benzene and substituted derivatives; 2-phenoxypropionic acids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015313.txt b/BAFG/MSBNK-BAFG-CSL23111015313.txt index 15c20fa36ec..99b6dd0e8eb 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015313.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015313.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C(=O)O)Oc1ccc(cc1)Oc2ccc(cn2)C(F)(F)F CH$IUPAC: InChI=1S/C15H12F3NO4/c1-9(14(20)21)22-11-3-5-12(6-4-11)23-13-7-2-10(8-19-13)15(16,17)18/h2-9H,1H3,(H,20,21) CH$LINK: CAS 69335-91-7 CH$LINK: INCHIKEY YUVKUEAFAVKILW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004676; Organic compounds; Benzenoids; Benzene and substituted derivatives; 2-phenoxypropionic acids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015314.txt b/BAFG/MSBNK-BAFG-CSL23111015314.txt index ab4df31fe01..aa444df158f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015314.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015314.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C(=O)O)Oc1ccc(cc1)Oc2ccc(cn2)C(F)(F)F CH$IUPAC: InChI=1S/C15H12F3NO4/c1-9(14(20)21)22-11-3-5-12(6-4-11)23-13-7-2-10(8-19-13)15(16,17)18/h2-9H,1H3,(H,20,21) CH$LINK: CAS 69335-91-7 CH$LINK: INCHIKEY YUVKUEAFAVKILW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004676; Organic compounds; Benzenoids; Benzene and substituted derivatives; 2-phenoxypropionic acids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015315.txt b/BAFG/MSBNK-BAFG-CSL23111015315.txt index 2ec877e484d..4ea2b721368 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015315.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015315.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C(=O)O)Oc1ccc(cc1)Oc2ccc(cn2)C(F)(F)F CH$IUPAC: InChI=1S/C15H12F3NO4/c1-9(14(20)21)22-11-3-5-12(6-4-11)23-13-7-2-10(8-19-13)15(16,17)18/h2-9H,1H3,(H,20,21) CH$LINK: CAS 69335-91-7 CH$LINK: INCHIKEY YUVKUEAFAVKILW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004676; Organic compounds; Benzenoids; Benzene and substituted derivatives; 2-phenoxypropionic acids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015316.txt b/BAFG/MSBNK-BAFG-CSL23111015316.txt index 6be5d3a17bf..20abb800ad4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015316.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015316.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C(=O)O)Oc1ccc(cc1)Oc2ccc(cn2)C(F)(F)F CH$IUPAC: InChI=1S/C15H12F3NO4/c1-9(14(20)21)22-11-3-5-12(6-4-11)23-13-7-2-10(8-19-13)15(16,17)18/h2-9H,1H3,(H,20,21) CH$LINK: CAS 69335-91-7 CH$LINK: INCHIKEY YUVKUEAFAVKILW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004676; Organic compounds; Benzenoids; Benzene and substituted derivatives; 2-phenoxypropionic acids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015317.txt b/BAFG/MSBNK-BAFG-CSL23111015317.txt index d4fa6ab844d..ff657390cc3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015317.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015317.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C(=O)O)Oc1ccc(cc1)Oc2ccc(cn2)C(F)(F)F CH$IUPAC: InChI=1S/C15H12F3NO4/c1-9(14(20)21)22-11-3-5-12(6-4-11)23-13-7-2-10(8-19-13)15(16,17)18/h2-9H,1H3,(H,20,21) CH$LINK: CAS 69335-91-7 CH$LINK: INCHIKEY YUVKUEAFAVKILW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004676; Organic compounds; Benzenoids; Benzene and substituted derivatives; 2-phenoxypropionic acids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015318.txt b/BAFG/MSBNK-BAFG-CSL23111015318.txt index 6dfe3e160aa..172d1fd4469 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015318.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015318.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C(=O)O)Oc1ccc(cc1)Oc2ccc(cn2)C(F)(F)F CH$IUPAC: InChI=1S/C15H12F3NO4/c1-9(14(20)21)22-11-3-5-12(6-4-11)23-13-7-2-10(8-19-13)15(16,17)18/h2-9H,1H3,(H,20,21) CH$LINK: CAS 69335-91-7 CH$LINK: INCHIKEY YUVKUEAFAVKILW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004676; Organic compounds; Benzenoids; Benzene and substituted derivatives; 2-phenoxypropionic acids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015319.txt b/BAFG/MSBNK-BAFG-CSL23111015319.txt index 8036a490899..053e52f7bee 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015319.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015319.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C(=O)O)Oc1ccc(cc1)Oc2ccc(cn2)C(F)(F)F CH$IUPAC: InChI=1S/C15H12F3NO4/c1-9(14(20)21)22-11-3-5-12(6-4-11)23-13-7-2-10(8-19-13)15(16,17)18/h2-9H,1H3,(H,20,21) CH$LINK: CAS 69335-91-7 CH$LINK: INCHIKEY YUVKUEAFAVKILW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004676; Organic compounds; Benzenoids; Benzene and substituted derivatives; 2-phenoxypropionic acids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015320.txt b/BAFG/MSBNK-BAFG-CSL23111015320.txt index bbf3294abea..f2e5552df2e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015320.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015320.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C(=O)O)Oc1ccc(cc1)Oc2ccc(cn2)C(F)(F)F CH$IUPAC: InChI=1S/C15H12F3NO4/c1-9(14(20)21)22-11-3-5-12(6-4-11)23-13-7-2-10(8-19-13)15(16,17)18/h2-9H,1H3,(H,20,21) CH$LINK: CAS 69335-91-7 CH$LINK: INCHIKEY YUVKUEAFAVKILW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004676; Organic compounds; Benzenoids; Benzene and substituted derivatives; 2-phenoxypropionic acids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015321.txt b/BAFG/MSBNK-BAFG-CSL23111015321.txt index 700c6bbf545..7b836ce2a3a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015321.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015321.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C(=O)O)Oc1ccc(cc1)Oc2ccc(cn2)C(F)(F)F CH$IUPAC: InChI=1S/C15H12F3NO4/c1-9(14(20)21)22-11-3-5-12(6-4-11)23-13-7-2-10(8-19-13)15(16,17)18/h2-9H,1H3,(H,20,21) CH$LINK: CAS 69335-91-7 CH$LINK: INCHIKEY YUVKUEAFAVKILW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004676; Organic compounds; Benzenoids; Benzene and substituted derivatives; 2-phenoxypropionic acids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015322.txt b/BAFG/MSBNK-BAFG-CSL23111015322.txt index c01a1fc9148..a96c99b94d2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015322.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015322.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C(=O)O)Oc1ccc(cc1)Oc2ccc(cn2)C(F)(F)F CH$IUPAC: InChI=1S/C15H12F3NO4/c1-9(14(20)21)22-11-3-5-12(6-4-11)23-13-7-2-10(8-19-13)15(16,17)18/h2-9H,1H3,(H,20,21) CH$LINK: CAS 69335-91-7 CH$LINK: INCHIKEY YUVKUEAFAVKILW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004676; Organic compounds; Benzenoids; Benzene and substituted derivatives; 2-phenoxypropionic acids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015323.txt b/BAFG/MSBNK-BAFG-CSL23111015323.txt index 46c8b78cc40..e7cf50a0f80 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015323.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015323.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C(=O)O)Oc1ccc(cc1)Oc2ccc(cn2)C(F)(F)F CH$IUPAC: InChI=1S/C15H12F3NO4/c1-9(14(20)21)22-11-3-5-12(6-4-11)23-13-7-2-10(8-19-13)15(16,17)18/h2-9H,1H3,(H,20,21) CH$LINK: CAS 69335-91-7 CH$LINK: INCHIKEY YUVKUEAFAVKILW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004676; Organic compounds; Benzenoids; Benzene and substituted derivatives; 2-phenoxypropionic acids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015324.txt b/BAFG/MSBNK-BAFG-CSL23111015324.txt index a6da9fe1f6e..36e4f741e00 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015324.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015324.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C(=O)O)Oc1ccc(cc1)Oc2ccc(cn2)C(F)(F)F CH$IUPAC: InChI=1S/C15H12F3NO4/c1-9(14(20)21)22-11-3-5-12(6-4-11)23-13-7-2-10(8-19-13)15(16,17)18/h2-9H,1H3,(H,20,21) CH$LINK: CAS 69335-91-7 CH$LINK: INCHIKEY YUVKUEAFAVKILW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004676; Organic compounds; Benzenoids; Benzene and substituted derivatives; 2-phenoxypropionic acids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015325.txt b/BAFG/MSBNK-BAFG-CSL23111015325.txt index 421cbb13278..ecc24c62c8e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015325.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015325.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C(=O)O)Oc1ccc(cc1)Oc2ccc(cn2)C(F)(F)F CH$IUPAC: InChI=1S/C15H12F3NO4/c1-9(14(20)21)22-11-3-5-12(6-4-11)23-13-7-2-10(8-19-13)15(16,17)18/h2-9H,1H3,(H,20,21) CH$LINK: CAS 69335-91-7 CH$LINK: INCHIKEY YUVKUEAFAVKILW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004676; Organic compounds; Benzenoids; Benzene and substituted derivatives; 2-phenoxypropionic acids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015326.txt b/BAFG/MSBNK-BAFG-CSL23111015326.txt index 74333c37367..8ce945ed4df 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015326.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015326.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C(=O)O)Oc1ccc(cc1)Oc2ccc(cn2)C(F)(F)F CH$IUPAC: InChI=1S/C15H12F3NO4/c1-9(14(20)21)22-11-3-5-12(6-4-11)23-13-7-2-10(8-19-13)15(16,17)18/h2-9H,1H3,(H,20,21) CH$LINK: CAS 69335-91-7 CH$LINK: INCHIKEY YUVKUEAFAVKILW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004676; Organic compounds; Benzenoids; Benzene and substituted derivatives; 2-phenoxypropionic acids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015343.txt b/BAFG/MSBNK-BAFG-CSL23111015343.txt index 33d9c17256c..8dc6a9fe4be 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015343.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015343.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC(=O)O CH$IUPAC: InChI=1S/C29H56NO10P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-20-28(33)37-24-26(40-29(34)21-18-19-27(31)32)25-39-41(35,36)38-23-22-30(2,3)4/h26H,5-25H2,1-4H3,(H-,31,32,35,36) CH$LINK: CAS 89947-79-5 CH$LINK: INCHIKEY CDZVJFRXJAUXPP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002213; Organic compounds; Lipids and lipid-like molecules; Glycerophospholipids; Glycerophosphocholines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015344.txt b/BAFG/MSBNK-BAFG-CSL23111015344.txt index b9dd77c01fc..55397ea2781 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015344.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015344.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC(=O)O CH$IUPAC: InChI=1S/C29H56NO10P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-20-28(33)37-24-26(40-29(34)21-18-19-27(31)32)25-39-41(35,36)38-23-22-30(2,3)4/h26H,5-25H2,1-4H3,(H-,31,32,35,36) CH$LINK: CAS 89947-79-5 CH$LINK: INCHIKEY CDZVJFRXJAUXPP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002213; Organic compounds; Lipids and lipid-like molecules; Glycerophospholipids; Glycerophosphocholines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015345.txt b/BAFG/MSBNK-BAFG-CSL23111015345.txt index 691956d0746..f5b7406bdac 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015345.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015345.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC(=O)O CH$IUPAC: InChI=1S/C29H56NO10P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-20-28(33)37-24-26(40-29(34)21-18-19-27(31)32)25-39-41(35,36)38-23-22-30(2,3)4/h26H,5-25H2,1-4H3,(H-,31,32,35,36) CH$LINK: CAS 89947-79-5 CH$LINK: INCHIKEY CDZVJFRXJAUXPP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002213; Organic compounds; Lipids and lipid-like molecules; Glycerophospholipids; Glycerophosphocholines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015346.txt b/BAFG/MSBNK-BAFG-CSL23111015346.txt index ca6f1bd9243..d17299a5698 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015346.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015346.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC(=O)O CH$IUPAC: InChI=1S/C29H56NO10P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-20-28(33)37-24-26(40-29(34)21-18-19-27(31)32)25-39-41(35,36)38-23-22-30(2,3)4/h26H,5-25H2,1-4H3,(H-,31,32,35,36) CH$LINK: CAS 89947-79-5 CH$LINK: INCHIKEY CDZVJFRXJAUXPP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002213; Organic compounds; Lipids and lipid-like molecules; Glycerophospholipids; Glycerophosphocholines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015347.txt b/BAFG/MSBNK-BAFG-CSL23111015347.txt index 1b11c2d043a..eaf59eb8419 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015347.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015347.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC(=O)O CH$IUPAC: InChI=1S/C29H56NO10P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-20-28(33)37-24-26(40-29(34)21-18-19-27(31)32)25-39-41(35,36)38-23-22-30(2,3)4/h26H,5-25H2,1-4H3,(H-,31,32,35,36) CH$LINK: CAS 89947-79-5 CH$LINK: INCHIKEY CDZVJFRXJAUXPP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002213; Organic compounds; Lipids and lipid-like molecules; Glycerophospholipids; Glycerophosphocholines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015348.txt b/BAFG/MSBNK-BAFG-CSL23111015348.txt index d718d999bf4..28b65b90548 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015348.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015348.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC(=O)O CH$IUPAC: InChI=1S/C29H56NO10P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-20-28(33)37-24-26(40-29(34)21-18-19-27(31)32)25-39-41(35,36)38-23-22-30(2,3)4/h26H,5-25H2,1-4H3,(H-,31,32,35,36) CH$LINK: CAS 89947-79-5 CH$LINK: INCHIKEY CDZVJFRXJAUXPP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002213; Organic compounds; Lipids and lipid-like molecules; Glycerophospholipids; Glycerophosphocholines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015349.txt b/BAFG/MSBNK-BAFG-CSL23111015349.txt index c1f199cbcfd..b1d7d7b7923 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015349.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015349.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC(=O)O CH$IUPAC: InChI=1S/C29H56NO10P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-20-28(33)37-24-26(40-29(34)21-18-19-27(31)32)25-39-41(35,36)38-23-22-30(2,3)4/h26H,5-25H2,1-4H3,(H-,31,32,35,36) CH$LINK: CAS 89947-79-5 CH$LINK: INCHIKEY CDZVJFRXJAUXPP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002213; Organic compounds; Lipids and lipid-like molecules; Glycerophospholipids; Glycerophosphocholines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015350.txt b/BAFG/MSBNK-BAFG-CSL23111015350.txt index 97764e5bc41..e11f4b934ba 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015350.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015350.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC(=O)O CH$IUPAC: InChI=1S/C29H56NO10P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-20-28(33)37-24-26(40-29(34)21-18-19-27(31)32)25-39-41(35,36)38-23-22-30(2,3)4/h26H,5-25H2,1-4H3,(H-,31,32,35,36) CH$LINK: CAS 89947-79-5 CH$LINK: INCHIKEY CDZVJFRXJAUXPP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002213; Organic compounds; Lipids and lipid-like molecules; Glycerophospholipids; Glycerophosphocholines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015351.txt b/BAFG/MSBNK-BAFG-CSL23111015351.txt index db834d25e36..86afc84de59 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015351.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015351.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC(=O)O CH$IUPAC: InChI=1S/C29H56NO10P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-20-28(33)37-24-26(40-29(34)21-18-19-27(31)32)25-39-41(35,36)38-23-22-30(2,3)4/h26H,5-25H2,1-4H3,(H-,31,32,35,36) CH$LINK: CAS 89947-79-5 CH$LINK: INCHIKEY CDZVJFRXJAUXPP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002213; Organic compounds; Lipids and lipid-like molecules; Glycerophospholipids; Glycerophosphocholines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015352.txt b/BAFG/MSBNK-BAFG-CSL23111015352.txt index 22088d77c43..455409d2ea4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015352.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015352.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC(=O)O CH$IUPAC: InChI=1S/C29H56NO10P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-20-28(33)37-24-26(40-29(34)21-18-19-27(31)32)25-39-41(35,36)38-23-22-30(2,3)4/h26H,5-25H2,1-4H3,(H-,31,32,35,36) CH$LINK: CAS 89947-79-5 CH$LINK: INCHIKEY CDZVJFRXJAUXPP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002213; Organic compounds; Lipids and lipid-like molecules; Glycerophospholipids; Glycerophosphocholines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015353.txt b/BAFG/MSBNK-BAFG-CSL23111015353.txt index a68b84e8f87..0b59d0b4de8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015353.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015353.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC(=O)O CH$IUPAC: InChI=1S/C29H56NO10P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-20-28(33)37-24-26(40-29(34)21-18-19-27(31)32)25-39-41(35,36)38-23-22-30(2,3)4/h26H,5-25H2,1-4H3,(H-,31,32,35,36) CH$LINK: CAS 89947-79-5 CH$LINK: INCHIKEY CDZVJFRXJAUXPP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002213; Organic compounds; Lipids and lipid-like molecules; Glycerophospholipids; Glycerophosphocholines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015354.txt b/BAFG/MSBNK-BAFG-CSL23111015354.txt index 862512eef7b..efb260561ca 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015354.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015354.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC(=O)O CH$IUPAC: InChI=1S/C29H56NO10P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-20-28(33)37-24-26(40-29(34)21-18-19-27(31)32)25-39-41(35,36)38-23-22-30(2,3)4/h26H,5-25H2,1-4H3,(H-,31,32,35,36) CH$LINK: CAS 89947-79-5 CH$LINK: INCHIKEY CDZVJFRXJAUXPP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002213; Organic compounds; Lipids and lipid-like molecules; Glycerophospholipids; Glycerophosphocholines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015355.txt b/BAFG/MSBNK-BAFG-CSL23111015355.txt index c3d692e101b..1b348467f88 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015355.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015355.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC(=O)O CH$IUPAC: InChI=1S/C29H56NO10P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-20-28(33)37-24-26(40-29(34)21-18-19-27(31)32)25-39-41(35,36)38-23-22-30(2,3)4/h26H,5-25H2,1-4H3,(H-,31,32,35,36) CH$LINK: CAS 89947-79-5 CH$LINK: INCHIKEY CDZVJFRXJAUXPP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002213; Organic compounds; Lipids and lipid-like molecules; Glycerophospholipids; Glycerophosphocholines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015356.txt b/BAFG/MSBNK-BAFG-CSL23111015356.txt index 5c7c7dc408b..4db76cb466a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015356.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015356.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC(=O)O CH$IUPAC: InChI=1S/C29H56NO10P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-20-28(33)37-24-26(40-29(34)21-18-19-27(31)32)25-39-41(35,36)38-23-22-30(2,3)4/h26H,5-25H2,1-4H3,(H-,31,32,35,36) CH$LINK: CAS 89947-79-5 CH$LINK: INCHIKEY CDZVJFRXJAUXPP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002213; Organic compounds; Lipids and lipid-like molecules; Glycerophospholipids; Glycerophosphocholines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015357.txt b/BAFG/MSBNK-BAFG-CSL23111015357.txt index 6909f27137b..5f94ef4b596 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015357.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015357.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC(=O)O CH$IUPAC: InChI=1S/C29H56NO10P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-20-28(33)37-24-26(40-29(34)21-18-19-27(31)32)25-39-41(35,36)38-23-22-30(2,3)4/h26H,5-25H2,1-4H3,(H-,31,32,35,36) CH$LINK: CAS 89947-79-5 CH$LINK: INCHIKEY CDZVJFRXJAUXPP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002213; Organic compounds; Lipids and lipid-like molecules; Glycerophospholipids; Glycerophosphocholines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015358.txt b/BAFG/MSBNK-BAFG-CSL23111015358.txt index ec86b735f56..0ac870c1779 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015358.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015358.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC(=O)O CH$IUPAC: InChI=1S/C29H56NO10P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-20-28(33)37-24-26(40-29(34)21-18-19-27(31)32)25-39-41(35,36)38-23-22-30(2,3)4/h26H,5-25H2,1-4H3,(H-,31,32,35,36) CH$LINK: CAS 89947-79-5 CH$LINK: INCHIKEY CDZVJFRXJAUXPP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002213; Organic compounds; Lipids and lipid-like molecules; Glycerophospholipids; Glycerophosphocholines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015359.txt b/BAFG/MSBNK-BAFG-CSL23111015359.txt index 7ac89a6e934..49ac1b8a1b9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015359.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015359.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCC1=CC=C(C=C1)CCC(CO)(CO)N CH$IUPAC: InChI=1S/C19H33NO2/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)13-14-19(20,15-21)16-22/h9-12,21-22H,2-8,13-16,20H2,1H3 CH$LINK: CAS 162359-55-9 CH$LINK: INCHIKEY KKGQTZUTZRNORY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015360.txt b/BAFG/MSBNK-BAFG-CSL23111015360.txt index 127f4f31e1c..e604c1119f7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015360.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015360.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCC1=CC=C(C=C1)CCC(CO)(CO)N CH$IUPAC: InChI=1S/C19H33NO2/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)13-14-19(20,15-21)16-22/h9-12,21-22H,2-8,13-16,20H2,1H3 CH$LINK: CAS 162359-55-9 CH$LINK: INCHIKEY KKGQTZUTZRNORY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015361.txt b/BAFG/MSBNK-BAFG-CSL23111015361.txt index 3319d50bbef..2e0fcc3367f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015361.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015361.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCC1=CC=C(C=C1)CCC(CO)(CO)N CH$IUPAC: InChI=1S/C19H33NO2/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)13-14-19(20,15-21)16-22/h9-12,21-22H,2-8,13-16,20H2,1H3 CH$LINK: CAS 162359-55-9 CH$LINK: INCHIKEY KKGQTZUTZRNORY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015362.txt b/BAFG/MSBNK-BAFG-CSL23111015362.txt index 4f6924c562c..e101789ad29 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015362.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015362.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCC1=CC=C(C=C1)CCC(CO)(CO)N CH$IUPAC: InChI=1S/C19H33NO2/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)13-14-19(20,15-21)16-22/h9-12,21-22H,2-8,13-16,20H2,1H3 CH$LINK: CAS 162359-55-9 CH$LINK: INCHIKEY KKGQTZUTZRNORY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015363.txt b/BAFG/MSBNK-BAFG-CSL23111015363.txt index a42e7ab81e1..e2d5489defa 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015363.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015363.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCC1=CC=C(C=C1)CCC(CO)(CO)N CH$IUPAC: InChI=1S/C19H33NO2/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)13-14-19(20,15-21)16-22/h9-12,21-22H,2-8,13-16,20H2,1H3 CH$LINK: CAS 162359-55-9 CH$LINK: INCHIKEY KKGQTZUTZRNORY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015364.txt b/BAFG/MSBNK-BAFG-CSL23111015364.txt index 3fcc6559820..db0b169dd17 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015364.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015364.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCC1=CC=C(C=C1)CCC(CO)(CO)N CH$IUPAC: InChI=1S/C19H33NO2/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)13-14-19(20,15-21)16-22/h9-12,21-22H,2-8,13-16,20H2,1H3 CH$LINK: CAS 162359-55-9 CH$LINK: INCHIKEY KKGQTZUTZRNORY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015365.txt b/BAFG/MSBNK-BAFG-CSL23111015365.txt index bcf757f2553..c0b15d73e2e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015365.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015365.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCC1=CC=C(C=C1)CCC(CO)(CO)N CH$IUPAC: InChI=1S/C19H33NO2/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)13-14-19(20,15-21)16-22/h9-12,21-22H,2-8,13-16,20H2,1H3 CH$LINK: CAS 162359-55-9 CH$LINK: INCHIKEY KKGQTZUTZRNORY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015366.txt b/BAFG/MSBNK-BAFG-CSL23111015366.txt index 41b00d55360..3a03693b1a4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015366.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015366.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCC1=CC=C(C=C1)CCC(CO)(CO)N CH$IUPAC: InChI=1S/C19H33NO2/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)13-14-19(20,15-21)16-22/h9-12,21-22H,2-8,13-16,20H2,1H3 CH$LINK: CAS 162359-55-9 CH$LINK: INCHIKEY KKGQTZUTZRNORY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015367.txt b/BAFG/MSBNK-BAFG-CSL23111015367.txt index 36a8d4b506f..2de37061145 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015367.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015367.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCC1=CC=C(C=C1)CCC(CO)(CO)N CH$IUPAC: InChI=1S/C19H33NO2/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)13-14-19(20,15-21)16-22/h9-12,21-22H,2-8,13-16,20H2,1H3 CH$LINK: CAS 162359-55-9 CH$LINK: INCHIKEY KKGQTZUTZRNORY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015368.txt b/BAFG/MSBNK-BAFG-CSL23111015368.txt index ed3e51a4027..3827ce91e70 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015368.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015368.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCC1=CC=C(C=C1)CCC(CO)(CO)N CH$IUPAC: InChI=1S/C19H33NO2/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)13-14-19(20,15-21)16-22/h9-12,21-22H,2-8,13-16,20H2,1H3 CH$LINK: CAS 162359-55-9 CH$LINK: INCHIKEY KKGQTZUTZRNORY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015369.txt b/BAFG/MSBNK-BAFG-CSL23111015369.txt index 3efac4ce842..5b7f4b6c49f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015369.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015369.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCC1=CC=C(C=C1)CCC(CO)(CO)N CH$IUPAC: InChI=1S/C19H33NO2/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)13-14-19(20,15-21)16-22/h9-12,21-22H,2-8,13-16,20H2,1H3 CH$LINK: CAS 162359-55-9 CH$LINK: INCHIKEY KKGQTZUTZRNORY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015370.txt b/BAFG/MSBNK-BAFG-CSL23111015370.txt index 6e1b015b79a..dd492644f9e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015370.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015370.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCC1=CC=C(C=C1)CCC(CO)(CO)N CH$IUPAC: InChI=1S/C19H33NO2/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)13-14-19(20,15-21)16-22/h9-12,21-22H,2-8,13-16,20H2,1H3 CH$LINK: CAS 162359-55-9 CH$LINK: INCHIKEY KKGQTZUTZRNORY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015371.txt b/BAFG/MSBNK-BAFG-CSL23111015371.txt index 6312f8e4f57..a3fc5dd0f60 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015371.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015371.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCC1=CC=C(C=C1)CCC(CO)(CO)N CH$IUPAC: InChI=1S/C19H33NO2/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)13-14-19(20,15-21)16-22/h9-12,21-22H,2-8,13-16,20H2,1H3 CH$LINK: CAS 162359-55-9 CH$LINK: INCHIKEY KKGQTZUTZRNORY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015372.txt b/BAFG/MSBNK-BAFG-CSL23111015372.txt index 68ac156d938..3e9ce177d4d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015372.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015372.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCC1=CC=C(C=C1)CCC(CO)(CO)N CH$IUPAC: InChI=1S/C19H33NO2/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)13-14-19(20,15-21)16-22/h9-12,21-22H,2-8,13-16,20H2,1H3 CH$LINK: CAS 162359-55-9 CH$LINK: INCHIKEY KKGQTZUTZRNORY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015373.txt b/BAFG/MSBNK-BAFG-CSL23111015373.txt index 5a9fe94803e..48a2a809bea 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015373.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015373.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCC1=CC=C(C=C1)CCC(CO)(CO)N CH$IUPAC: InChI=1S/C19H33NO2/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)13-14-19(20,15-21)16-22/h9-12,21-22H,2-8,13-16,20H2,1H3 CH$LINK: CAS 162359-55-9 CH$LINK: INCHIKEY KKGQTZUTZRNORY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015374.txt b/BAFG/MSBNK-BAFG-CSL23111015374.txt index 29a478f76de..674769505c9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015374.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015374.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCC1=CC=C(C=C1)CCC(CO)(CO)N CH$IUPAC: InChI=1S/C19H33NO2/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)13-14-19(20,15-21)16-22/h9-12,21-22H,2-8,13-16,20H2,1H3 CH$LINK: CAS 162359-55-9 CH$LINK: INCHIKEY KKGQTZUTZRNORY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015375.txt b/BAFG/MSBNK-BAFG-CSL23111015375.txt index 31098629f44..859a45c216f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015375.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015375.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)C=C(C(=N2)C3C(=O)C4=CC=CC=C4C3=O)O CH$IUPAC: InChI=1S/C18H11NO3/c20-14-9-10-5-1-4-8-13(10)19-16(14)15-17(21)11-6-2-3-7-12(11)18(15)22/h1-9,15,20H CH$LINK: CAS 7576-65-0 CH$LINK: INCHIKEY FDTLQXNAPKJJAM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001151; Organic compounds; Benzenoids; Indanes; Indanones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015376.txt b/BAFG/MSBNK-BAFG-CSL23111015376.txt index 3e808ef5f95..92fd9086b81 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015376.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015376.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)C=C(C(=N2)C3C(=O)C4=CC=CC=C4C3=O)O CH$IUPAC: InChI=1S/C18H11NO3/c20-14-9-10-5-1-4-8-13(10)19-16(14)15-17(21)11-6-2-3-7-12(11)18(15)22/h1-9,15,20H CH$LINK: CAS 7576-65-0 CH$LINK: INCHIKEY FDTLQXNAPKJJAM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001151; Organic compounds; Benzenoids; Indanes; Indanones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015377.txt b/BAFG/MSBNK-BAFG-CSL23111015377.txt index 480d1a8a82b..e3acd9ec3c8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015377.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015377.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)C=C(C(=N2)C3C(=O)C4=CC=CC=C4C3=O)O CH$IUPAC: InChI=1S/C18H11NO3/c20-14-9-10-5-1-4-8-13(10)19-16(14)15-17(21)11-6-2-3-7-12(11)18(15)22/h1-9,15,20H CH$LINK: CAS 7576-65-0 CH$LINK: INCHIKEY FDTLQXNAPKJJAM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001151; Organic compounds; Benzenoids; Indanes; Indanones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015378.txt b/BAFG/MSBNK-BAFG-CSL23111015378.txt index ebebfb6affb..5a27126a79b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015378.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015378.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)C=C(C(=N2)C3C(=O)C4=CC=CC=C4C3=O)O CH$IUPAC: InChI=1S/C18H11NO3/c20-14-9-10-5-1-4-8-13(10)19-16(14)15-17(21)11-6-2-3-7-12(11)18(15)22/h1-9,15,20H CH$LINK: CAS 7576-65-0 CH$LINK: INCHIKEY FDTLQXNAPKJJAM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001151; Organic compounds; Benzenoids; Indanes; Indanones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015379.txt b/BAFG/MSBNK-BAFG-CSL23111015379.txt index d25668ab6dd..4f32b5e243b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015379.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015379.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)C=C(C(=N2)C3C(=O)C4=CC=CC=C4C3=O)O CH$IUPAC: InChI=1S/C18H11NO3/c20-14-9-10-5-1-4-8-13(10)19-16(14)15-17(21)11-6-2-3-7-12(11)18(15)22/h1-9,15,20H CH$LINK: CAS 7576-65-0 CH$LINK: INCHIKEY FDTLQXNAPKJJAM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001151; Organic compounds; Benzenoids; Indanes; Indanones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015380.txt b/BAFG/MSBNK-BAFG-CSL23111015380.txt index 136acb36443..09e1f8d94f4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015380.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015380.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)C=C(C(=N2)C3C(=O)C4=CC=CC=C4C3=O)O CH$IUPAC: InChI=1S/C18H11NO3/c20-14-9-10-5-1-4-8-13(10)19-16(14)15-17(21)11-6-2-3-7-12(11)18(15)22/h1-9,15,20H CH$LINK: CAS 7576-65-0 CH$LINK: INCHIKEY FDTLQXNAPKJJAM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001151; Organic compounds; Benzenoids; Indanes; Indanones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015381.txt b/BAFG/MSBNK-BAFG-CSL23111015381.txt index 450996f24d3..bf78fd1e9f4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015381.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015381.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)C=C(C(=N2)C3C(=O)C4=CC=CC=C4C3=O)O CH$IUPAC: InChI=1S/C18H11NO3/c20-14-9-10-5-1-4-8-13(10)19-16(14)15-17(21)11-6-2-3-7-12(11)18(15)22/h1-9,15,20H CH$LINK: CAS 7576-65-0 CH$LINK: INCHIKEY FDTLQXNAPKJJAM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001151; Organic compounds; Benzenoids; Indanes; Indanones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015382.txt b/BAFG/MSBNK-BAFG-CSL23111015382.txt index 755c6c8b361..87ef0c370e1 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015382.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015382.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)C=C(C(=N2)C3C(=O)C4=CC=CC=C4C3=O)O CH$IUPAC: InChI=1S/C18H11NO3/c20-14-9-10-5-1-4-8-13(10)19-16(14)15-17(21)11-6-2-3-7-12(11)18(15)22/h1-9,15,20H CH$LINK: CAS 7576-65-0 CH$LINK: INCHIKEY FDTLQXNAPKJJAM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001151; Organic compounds; Benzenoids; Indanes; Indanones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015383.txt b/BAFG/MSBNK-BAFG-CSL23111015383.txt index f2a6125a2cd..740bab6da72 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015383.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015383.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)C=C(C(=N2)C3C(=O)C4=CC=CC=C4C3=O)O CH$IUPAC: InChI=1S/C18H11NO3/c20-14-9-10-5-1-4-8-13(10)19-16(14)15-17(21)11-6-2-3-7-12(11)18(15)22/h1-9,15,20H CH$LINK: CAS 7576-65-0 CH$LINK: INCHIKEY FDTLQXNAPKJJAM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001151; Organic compounds; Benzenoids; Indanes; Indanones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015384.txt b/BAFG/MSBNK-BAFG-CSL23111015384.txt index 59b2f2c16a2..2350837d8aa 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015384.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015384.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)C=C(C(=N2)C3C(=O)C4=CC=CC=C4C3=O)O CH$IUPAC: InChI=1S/C18H11NO3/c20-14-9-10-5-1-4-8-13(10)19-16(14)15-17(21)11-6-2-3-7-12(11)18(15)22/h1-9,15,20H CH$LINK: CAS 7576-65-0 CH$LINK: INCHIKEY FDTLQXNAPKJJAM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001151; Organic compounds; Benzenoids; Indanes; Indanones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015385.txt b/BAFG/MSBNK-BAFG-CSL23111015385.txt index 4fed22ebe7d..713ad527a6e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015385.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015385.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)C=C(C(=N2)C3C(=O)C4=CC=CC=C4C3=O)O CH$IUPAC: InChI=1S/C18H11NO3/c20-14-9-10-5-1-4-8-13(10)19-16(14)15-17(21)11-6-2-3-7-12(11)18(15)22/h1-9,15,20H CH$LINK: CAS 7576-65-0 CH$LINK: INCHIKEY FDTLQXNAPKJJAM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001151; Organic compounds; Benzenoids; Indanes; Indanones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015386.txt b/BAFG/MSBNK-BAFG-CSL23111015386.txt index 429fa4fbb4e..ebf35274799 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015386.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015386.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)C=C(C(=N2)C3C(=O)C4=CC=CC=C4C3=O)O CH$IUPAC: InChI=1S/C18H11NO3/c20-14-9-10-5-1-4-8-13(10)19-16(14)15-17(21)11-6-2-3-7-12(11)18(15)22/h1-9,15,20H CH$LINK: CAS 7576-65-0 CH$LINK: INCHIKEY FDTLQXNAPKJJAM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001151; Organic compounds; Benzenoids; Indanes; Indanones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015387.txt b/BAFG/MSBNK-BAFG-CSL23111015387.txt index c3cbdac3055..9d17a9f50ab 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015387.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015387.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)C=C(C(=N2)C3C(=O)C4=CC=CC=C4C3=O)O CH$IUPAC: InChI=1S/C18H11NO3/c20-14-9-10-5-1-4-8-13(10)19-16(14)15-17(21)11-6-2-3-7-12(11)18(15)22/h1-9,15,20H CH$LINK: CAS 7576-65-0 CH$LINK: INCHIKEY FDTLQXNAPKJJAM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001151; Organic compounds; Benzenoids; Indanes; Indanones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015388.txt b/BAFG/MSBNK-BAFG-CSL23111015388.txt index 86f08bac20f..c854d975faf 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015388.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015388.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)C=C(C(=N2)C3C(=O)C4=CC=CC=C4C3=O)O CH$IUPAC: InChI=1S/C18H11NO3/c20-14-9-10-5-1-4-8-13(10)19-16(14)15-17(21)11-6-2-3-7-12(11)18(15)22/h1-9,15,20H CH$LINK: CAS 7576-65-0 CH$LINK: INCHIKEY FDTLQXNAPKJJAM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001151; Organic compounds; Benzenoids; Indanes; Indanones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015389.txt b/BAFG/MSBNK-BAFG-CSL23111015389.txt index 1b368821b1e..297b4775558 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015389.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015389.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)C=C(C(=N2)C3C(=O)C4=CC=CC=C4C3=O)O CH$IUPAC: InChI=1S/C18H11NO3/c20-14-9-10-5-1-4-8-13(10)19-16(14)15-17(21)11-6-2-3-7-12(11)18(15)22/h1-9,15,20H CH$LINK: CAS 7576-65-0 CH$LINK: INCHIKEY FDTLQXNAPKJJAM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001151; Organic compounds; Benzenoids; Indanes; Indanones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015390.txt b/BAFG/MSBNK-BAFG-CSL23111015390.txt index ce4908b6391..7762a753851 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015390.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015390.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)C=C(C(=N2)C3C(=O)C4=CC=CC=C4C3=O)O CH$IUPAC: InChI=1S/C18H11NO3/c20-14-9-10-5-1-4-8-13(10)19-16(14)15-17(21)11-6-2-3-7-12(11)18(15)22/h1-9,15,20H CH$LINK: CAS 7576-65-0 CH$LINK: INCHIKEY FDTLQXNAPKJJAM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001151; Organic compounds; Benzenoids; Indanes; Indanones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015391.txt b/BAFG/MSBNK-BAFG-CSL23111015391.txt index b7b9b3ff063..d253885222e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015391.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015391.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O CH$IUPAC: InChI=1S/C22H46NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-22(25)28-19-21(24)20-30-31(26,27)29-18-17-23(2,3)4/h21,24H,5-20H2,1-4H3 CH$LINK: CAS 20559-16-4 CH$LINK: INCHIKEY VXUOFDJKYGDUJI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002213; Organic compounds; Lipids and lipid-like molecules; Glycerophospholipids; Glycerophosphocholines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015392.txt b/BAFG/MSBNK-BAFG-CSL23111015392.txt index 40473749885..d2a25768e1c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015392.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015392.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O CH$IUPAC: InChI=1S/C22H46NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-22(25)28-19-21(24)20-30-31(26,27)29-18-17-23(2,3)4/h21,24H,5-20H2,1-4H3 CH$LINK: CAS 20559-16-4 CH$LINK: INCHIKEY VXUOFDJKYGDUJI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002213; Organic compounds; Lipids and lipid-like molecules; Glycerophospholipids; Glycerophosphocholines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015393.txt b/BAFG/MSBNK-BAFG-CSL23111015393.txt index dbf2a8b9e9b..61f1d3ed204 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015393.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015393.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O CH$IUPAC: InChI=1S/C22H46NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-22(25)28-19-21(24)20-30-31(26,27)29-18-17-23(2,3)4/h21,24H,5-20H2,1-4H3 CH$LINK: CAS 20559-16-4 CH$LINK: INCHIKEY VXUOFDJKYGDUJI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002213; Organic compounds; Lipids and lipid-like molecules; Glycerophospholipids; Glycerophosphocholines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015394.txt b/BAFG/MSBNK-BAFG-CSL23111015394.txt index 81e90a6a36d..a19558b5d0b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015394.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015394.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O CH$IUPAC: InChI=1S/C22H46NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-22(25)28-19-21(24)20-30-31(26,27)29-18-17-23(2,3)4/h21,24H,5-20H2,1-4H3 CH$LINK: CAS 20559-16-4 CH$LINK: INCHIKEY VXUOFDJKYGDUJI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002213; Organic compounds; Lipids and lipid-like molecules; Glycerophospholipids; Glycerophosphocholines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015395.txt b/BAFG/MSBNK-BAFG-CSL23111015395.txt index cae39012f97..dffc6d4a580 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015395.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015395.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O CH$IUPAC: InChI=1S/C22H46NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-22(25)28-19-21(24)20-30-31(26,27)29-18-17-23(2,3)4/h21,24H,5-20H2,1-4H3 CH$LINK: CAS 20559-16-4 CH$LINK: INCHIKEY VXUOFDJKYGDUJI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002213; Organic compounds; Lipids and lipid-like molecules; Glycerophospholipids; Glycerophosphocholines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015396.txt b/BAFG/MSBNK-BAFG-CSL23111015396.txt index f008471d3e7..0f29b8fbb32 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015396.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015396.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O CH$IUPAC: InChI=1S/C22H46NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-22(25)28-19-21(24)20-30-31(26,27)29-18-17-23(2,3)4/h21,24H,5-20H2,1-4H3 CH$LINK: CAS 20559-16-4 CH$LINK: INCHIKEY VXUOFDJKYGDUJI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002213; Organic compounds; Lipids and lipid-like molecules; Glycerophospholipids; Glycerophosphocholines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015397.txt b/BAFG/MSBNK-BAFG-CSL23111015397.txt index 33661785b62..3bac196e8d7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015397.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015397.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O CH$IUPAC: InChI=1S/C22H46NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-22(25)28-19-21(24)20-30-31(26,27)29-18-17-23(2,3)4/h21,24H,5-20H2,1-4H3 CH$LINK: CAS 20559-16-4 CH$LINK: INCHIKEY VXUOFDJKYGDUJI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002213; Organic compounds; Lipids and lipid-like molecules; Glycerophospholipids; Glycerophosphocholines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015398.txt b/BAFG/MSBNK-BAFG-CSL23111015398.txt index 21cb176b065..eb56994f186 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015398.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015398.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O CH$IUPAC: InChI=1S/C22H46NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-22(25)28-19-21(24)20-30-31(26,27)29-18-17-23(2,3)4/h21,24H,5-20H2,1-4H3 CH$LINK: CAS 20559-16-4 CH$LINK: INCHIKEY VXUOFDJKYGDUJI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002213; Organic compounds; Lipids and lipid-like molecules; Glycerophospholipids; Glycerophosphocholines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015399.txt b/BAFG/MSBNK-BAFG-CSL23111015399.txt index e3669886dd6..9531f59dacd 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015399.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015399.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O CH$IUPAC: InChI=1S/C22H46NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-22(25)28-19-21(24)20-30-31(26,27)29-18-17-23(2,3)4/h21,24H,5-20H2,1-4H3 CH$LINK: CAS 20559-16-4 CH$LINK: INCHIKEY VXUOFDJKYGDUJI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002213; Organic compounds; Lipids and lipid-like molecules; Glycerophospholipids; Glycerophosphocholines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015400.txt b/BAFG/MSBNK-BAFG-CSL23111015400.txt index 8c830f2b289..59cddd35468 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015400.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015400.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O CH$IUPAC: InChI=1S/C22H46NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-22(25)28-19-21(24)20-30-31(26,27)29-18-17-23(2,3)4/h21,24H,5-20H2,1-4H3 CH$LINK: CAS 20559-16-4 CH$LINK: INCHIKEY VXUOFDJKYGDUJI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002213; Organic compounds; Lipids and lipid-like molecules; Glycerophospholipids; Glycerophosphocholines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015401.txt b/BAFG/MSBNK-BAFG-CSL23111015401.txt index 1a57511ea12..7f738b9ec07 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015401.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015401.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O CH$IUPAC: InChI=1S/C22H46NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-22(25)28-19-21(24)20-30-31(26,27)29-18-17-23(2,3)4/h21,24H,5-20H2,1-4H3 CH$LINK: CAS 20559-16-4 CH$LINK: INCHIKEY VXUOFDJKYGDUJI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002213; Organic compounds; Lipids and lipid-like molecules; Glycerophospholipids; Glycerophosphocholines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015402.txt b/BAFG/MSBNK-BAFG-CSL23111015402.txt index 378b2c3e3d1..b9b4350d38e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015402.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015402.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O CH$IUPAC: InChI=1S/C22H46NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-22(25)28-19-21(24)20-30-31(26,27)29-18-17-23(2,3)4/h21,24H,5-20H2,1-4H3 CH$LINK: CAS 20559-16-4 CH$LINK: INCHIKEY VXUOFDJKYGDUJI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002213; Organic compounds; Lipids and lipid-like molecules; Glycerophospholipids; Glycerophosphocholines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015403.txt b/BAFG/MSBNK-BAFG-CSL23111015403.txt index f7f17db0928..22e29ca24bc 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015403.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015403.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O CH$IUPAC: InChI=1S/C22H46NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-22(25)28-19-21(24)20-30-31(26,27)29-18-17-23(2,3)4/h21,24H,5-20H2,1-4H3 CH$LINK: CAS 20559-16-4 CH$LINK: INCHIKEY VXUOFDJKYGDUJI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002213; Organic compounds; Lipids and lipid-like molecules; Glycerophospholipids; Glycerophosphocholines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015404.txt b/BAFG/MSBNK-BAFG-CSL23111015404.txt index 9ca2c91b2ff..20713c3e4a4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015404.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015404.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O CH$IUPAC: InChI=1S/C22H46NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-22(25)28-19-21(24)20-30-31(26,27)29-18-17-23(2,3)4/h21,24H,5-20H2,1-4H3 CH$LINK: CAS 20559-16-4 CH$LINK: INCHIKEY VXUOFDJKYGDUJI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002213; Organic compounds; Lipids and lipid-like molecules; Glycerophospholipids; Glycerophosphocholines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015405.txt b/BAFG/MSBNK-BAFG-CSL23111015405.txt index 27cfcfb0e6a..29b2538ed9b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015405.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015405.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O CH$IUPAC: InChI=1S/C22H46NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-22(25)28-19-21(24)20-30-31(26,27)29-18-17-23(2,3)4/h21,24H,5-20H2,1-4H3 CH$LINK: CAS 20559-16-4 CH$LINK: INCHIKEY VXUOFDJKYGDUJI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002213; Organic compounds; Lipids and lipid-like molecules; Glycerophospholipids; Glycerophosphocholines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015406.txt b/BAFG/MSBNK-BAFG-CSL23111015406.txt index da957d53540..114397fedcc 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015406.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015406.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O CH$IUPAC: InChI=1S/C22H46NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-22(25)28-19-21(24)20-30-31(26,27)29-18-17-23(2,3)4/h21,24H,5-20H2,1-4H3 CH$LINK: CAS 20559-16-4 CH$LINK: INCHIKEY VXUOFDJKYGDUJI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002213; Organic compounds; Lipids and lipid-like molecules; Glycerophospholipids; Glycerophosphocholines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015407.txt b/BAFG/MSBNK-BAFG-CSL23111015407.txt index 9ba4494d622..d628b0fa442 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015407.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015407.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=CC(=C1)OC2=C(C=CC=N2)C(=O)NC3=C(C=C(C=C3)F)F)C(F)(F)F CH$IUPAC: InChI=1S/C19H11F5N2O2/c20-12-6-7-16(15(21)10-12)26-17(27)14-5-2-8-25-18(14)28-13-4-1-3-11(9-13)19(22,23)24/h1-10H,(H,26,27) CH$LINK: CAS 83164-33-4 CH$LINK: INCHIKEY WYEHFWKAOXOVJD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015408.txt b/BAFG/MSBNK-BAFG-CSL23111015408.txt index 1a15f788abf..e8e2cc73ea9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015408.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015408.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=CC(=C1)OC2=C(C=CC=N2)C(=O)NC3=C(C=C(C=C3)F)F)C(F)(F)F CH$IUPAC: InChI=1S/C19H11F5N2O2/c20-12-6-7-16(15(21)10-12)26-17(27)14-5-2-8-25-18(14)28-13-4-1-3-11(9-13)19(22,23)24/h1-10H,(H,26,27) CH$LINK: CAS 83164-33-4 CH$LINK: INCHIKEY WYEHFWKAOXOVJD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015409.txt b/BAFG/MSBNK-BAFG-CSL23111015409.txt index fa1e47e73cd..87b633d2817 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015409.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015409.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=CC(=C1)OC2=C(C=CC=N2)C(=O)NC3=C(C=C(C=C3)F)F)C(F)(F)F CH$IUPAC: InChI=1S/C19H11F5N2O2/c20-12-6-7-16(15(21)10-12)26-17(27)14-5-2-8-25-18(14)28-13-4-1-3-11(9-13)19(22,23)24/h1-10H,(H,26,27) CH$LINK: CAS 83164-33-4 CH$LINK: INCHIKEY WYEHFWKAOXOVJD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015410.txt b/BAFG/MSBNK-BAFG-CSL23111015410.txt index a19eb5c9e3f..0ae12d5b8c1 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015410.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015410.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=CC(=C1)OC2=C(C=CC=N2)C(=O)NC3=C(C=C(C=C3)F)F)C(F)(F)F CH$IUPAC: InChI=1S/C19H11F5N2O2/c20-12-6-7-16(15(21)10-12)26-17(27)14-5-2-8-25-18(14)28-13-4-1-3-11(9-13)19(22,23)24/h1-10H,(H,26,27) CH$LINK: CAS 83164-33-4 CH$LINK: INCHIKEY WYEHFWKAOXOVJD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015411.txt b/BAFG/MSBNK-BAFG-CSL23111015411.txt index 9d2be65fe4c..27c69f0e9c7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015411.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015411.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=CC(=C1)OC2=C(C=CC=N2)C(=O)NC3=C(C=C(C=C3)F)F)C(F)(F)F CH$IUPAC: InChI=1S/C19H11F5N2O2/c20-12-6-7-16(15(21)10-12)26-17(27)14-5-2-8-25-18(14)28-13-4-1-3-11(9-13)19(22,23)24/h1-10H,(H,26,27) CH$LINK: CAS 83164-33-4 CH$LINK: INCHIKEY WYEHFWKAOXOVJD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015412.txt b/BAFG/MSBNK-BAFG-CSL23111015412.txt index 846d09f0cc7..75175400aec 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015412.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015412.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=CC(=C1)OC2=C(C=CC=N2)C(=O)NC3=C(C=C(C=C3)F)F)C(F)(F)F CH$IUPAC: InChI=1S/C19H11F5N2O2/c20-12-6-7-16(15(21)10-12)26-17(27)14-5-2-8-25-18(14)28-13-4-1-3-11(9-13)19(22,23)24/h1-10H,(H,26,27) CH$LINK: CAS 83164-33-4 CH$LINK: INCHIKEY WYEHFWKAOXOVJD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015413.txt b/BAFG/MSBNK-BAFG-CSL23111015413.txt index 9c92c0f3517..f5b6f45abe3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015413.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015413.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=CC(=C1)OC2=C(C=CC=N2)C(=O)NC3=C(C=C(C=C3)F)F)C(F)(F)F CH$IUPAC: InChI=1S/C19H11F5N2O2/c20-12-6-7-16(15(21)10-12)26-17(27)14-5-2-8-25-18(14)28-13-4-1-3-11(9-13)19(22,23)24/h1-10H,(H,26,27) CH$LINK: CAS 83164-33-4 CH$LINK: INCHIKEY WYEHFWKAOXOVJD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015414.txt b/BAFG/MSBNK-BAFG-CSL23111015414.txt index c2b558e0496..aae0917f33d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015414.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015414.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=CC(=C1)OC2=C(C=CC=N2)C(=O)NC3=C(C=C(C=C3)F)F)C(F)(F)F CH$IUPAC: InChI=1S/C19H11F5N2O2/c20-12-6-7-16(15(21)10-12)26-17(27)14-5-2-8-25-18(14)28-13-4-1-3-11(9-13)19(22,23)24/h1-10H,(H,26,27) CH$LINK: CAS 83164-33-4 CH$LINK: INCHIKEY WYEHFWKAOXOVJD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015415.txt b/BAFG/MSBNK-BAFG-CSL23111015415.txt index 4c2bef7a2a8..3b641095ee3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015415.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015415.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=CC(=C1)OC2=C(C=CC=N2)C(=O)NC3=C(C=C(C=C3)F)F)C(F)(F)F CH$IUPAC: InChI=1S/C19H11F5N2O2/c20-12-6-7-16(15(21)10-12)26-17(27)14-5-2-8-25-18(14)28-13-4-1-3-11(9-13)19(22,23)24/h1-10H,(H,26,27) CH$LINK: CAS 83164-33-4 CH$LINK: INCHIKEY WYEHFWKAOXOVJD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015416.txt b/BAFG/MSBNK-BAFG-CSL23111015416.txt index c513df5ea9e..a27d60ea091 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015416.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015416.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=CC(=C1)OC2=C(C=CC=N2)C(=O)NC3=C(C=C(C=C3)F)F)C(F)(F)F CH$IUPAC: InChI=1S/C19H11F5N2O2/c20-12-6-7-16(15(21)10-12)26-17(27)14-5-2-8-25-18(14)28-13-4-1-3-11(9-13)19(22,23)24/h1-10H,(H,26,27) CH$LINK: CAS 83164-33-4 CH$LINK: INCHIKEY WYEHFWKAOXOVJD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015417.txt b/BAFG/MSBNK-BAFG-CSL23111015417.txt index 9294342a47f..4dc9cfd3865 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015417.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015417.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=CC(=C1)OC2=C(C=CC=N2)C(=O)NC3=C(C=C(C=C3)F)F)C(F)(F)F CH$IUPAC: InChI=1S/C19H11F5N2O2/c20-12-6-7-16(15(21)10-12)26-17(27)14-5-2-8-25-18(14)28-13-4-1-3-11(9-13)19(22,23)24/h1-10H,(H,26,27) CH$LINK: CAS 83164-33-4 CH$LINK: INCHIKEY WYEHFWKAOXOVJD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015418.txt b/BAFG/MSBNK-BAFG-CSL23111015418.txt index 2abe11e1178..816a2ab9fd4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015418.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015418.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=CC(=C1)OC2=C(C=CC=N2)C(=O)NC3=C(C=C(C=C3)F)F)C(F)(F)F CH$IUPAC: InChI=1S/C19H11F5N2O2/c20-12-6-7-16(15(21)10-12)26-17(27)14-5-2-8-25-18(14)28-13-4-1-3-11(9-13)19(22,23)24/h1-10H,(H,26,27) CH$LINK: CAS 83164-33-4 CH$LINK: INCHIKEY WYEHFWKAOXOVJD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015419.txt b/BAFG/MSBNK-BAFG-CSL23111015419.txt index e81232af21e..a6db0df13bb 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015419.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015419.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=CC(=C1)OC2=C(C=CC=N2)C(=O)NC3=C(C=C(C=C3)F)F)C(F)(F)F CH$IUPAC: InChI=1S/C19H11F5N2O2/c20-12-6-7-16(15(21)10-12)26-17(27)14-5-2-8-25-18(14)28-13-4-1-3-11(9-13)19(22,23)24/h1-10H,(H,26,27) CH$LINK: CAS 83164-33-4 CH$LINK: INCHIKEY WYEHFWKAOXOVJD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015420.txt b/BAFG/MSBNK-BAFG-CSL23111015420.txt index 575602a0d25..9dde033bdef 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015420.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015420.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=CC(=C1)OC2=C(C=CC=N2)C(=O)NC3=C(C=C(C=C3)F)F)C(F)(F)F CH$IUPAC: InChI=1S/C19H11F5N2O2/c20-12-6-7-16(15(21)10-12)26-17(27)14-5-2-8-25-18(14)28-13-4-1-3-11(9-13)19(22,23)24/h1-10H,(H,26,27) CH$LINK: CAS 83164-33-4 CH$LINK: INCHIKEY WYEHFWKAOXOVJD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015421.txt b/BAFG/MSBNK-BAFG-CSL23111015421.txt index 58f5091a7b6..b0520366665 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015421.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015421.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=CC(=C1)OC2=C(C=CC=N2)C(=O)NC3=C(C=C(C=C3)F)F)C(F)(F)F CH$IUPAC: InChI=1S/C19H11F5N2O2/c20-12-6-7-16(15(21)10-12)26-17(27)14-5-2-8-25-18(14)28-13-4-1-3-11(9-13)19(22,23)24/h1-10H,(H,26,27) CH$LINK: CAS 83164-33-4 CH$LINK: INCHIKEY WYEHFWKAOXOVJD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015422.txt b/BAFG/MSBNK-BAFG-CSL23111015422.txt index ba9cc70f1cb..eb2cfb6ddbe 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015422.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015422.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=CC(=C1)OC2=C(C=CC=N2)C(=O)NC3=C(C=C(C=C3)F)F)C(F)(F)F CH$IUPAC: InChI=1S/C19H11F5N2O2/c20-12-6-7-16(15(21)10-12)26-17(27)14-5-2-8-25-18(14)28-13-4-1-3-11(9-13)19(22,23)24/h1-10H,(H,26,27) CH$LINK: CAS 83164-33-4 CH$LINK: INCHIKEY WYEHFWKAOXOVJD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015423.txt b/BAFG/MSBNK-BAFG-CSL23111015423.txt index 6da77a38416..e37947a9b02 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015423.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015423.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)C1=NC(=CS1)CN(C)C(=O)NC(C(C)C)C(=O)NC(CC2=CC=CC=C2)CC(C(CC3=CC=C CH$IUPAC: InChI=1S/C37H48N6O5S2/c1-24(2)33(42-36(46)43(5)20-29-22-49-35(40-29)25(3)4)34(45)39-28(16-26-12-8-6-9-13-26)18-32(44)31(17-27-14-10-7-11-15-27)41-37(47)48-21-30-19-38-23-50-30/h6-15,19,22-25,28,31-33,44H,16-18,20-21H2,1-5H3,(H,39,45)(H,41,47)(H,42,46) CH$LINK: CAS 155213-67-5 CH$LINK: INCHIKEY NCDNCNXCDXHOMX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015424.txt b/BAFG/MSBNK-BAFG-CSL23111015424.txt index 30926a69702..d565308fc45 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015424.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015424.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)C1=NC(=CS1)CN(C)C(=O)NC(C(C)C)C(=O)NC(CC2=CC=CC=C2)CC(C(CC3=CC=C CH$IUPAC: InChI=1S/C37H48N6O5S2/c1-24(2)33(42-36(46)43(5)20-29-22-49-35(40-29)25(3)4)34(45)39-28(16-26-12-8-6-9-13-26)18-32(44)31(17-27-14-10-7-11-15-27)41-37(47)48-21-30-19-38-23-50-30/h6-15,19,22-25,28,31-33,44H,16-18,20-21H2,1-5H3,(H,39,45)(H,41,47)(H,42,46) CH$LINK: CAS 155213-67-5 CH$LINK: INCHIKEY NCDNCNXCDXHOMX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015425.txt b/BAFG/MSBNK-BAFG-CSL23111015425.txt index 87af1f57324..3b7ff11018e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015425.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015425.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)C1=NC(=CS1)CN(C)C(=O)NC(C(C)C)C(=O)NC(CC2=CC=CC=C2)CC(C(CC3=CC=C CH$IUPAC: InChI=1S/C37H48N6O5S2/c1-24(2)33(42-36(46)43(5)20-29-22-49-35(40-29)25(3)4)34(45)39-28(16-26-12-8-6-9-13-26)18-32(44)31(17-27-14-10-7-11-15-27)41-37(47)48-21-30-19-38-23-50-30/h6-15,19,22-25,28,31-33,44H,16-18,20-21H2,1-5H3,(H,39,45)(H,41,47)(H,42,46) CH$LINK: CAS 155213-67-5 CH$LINK: INCHIKEY NCDNCNXCDXHOMX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015426.txt b/BAFG/MSBNK-BAFG-CSL23111015426.txt index 14e146f4d98..4cd4ff8ba89 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015426.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015426.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)C1=NC(=CS1)CN(C)C(=O)NC(C(C)C)C(=O)NC(CC2=CC=CC=C2)CC(C(CC3=CC=C CH$IUPAC: InChI=1S/C37H48N6O5S2/c1-24(2)33(42-36(46)43(5)20-29-22-49-35(40-29)25(3)4)34(45)39-28(16-26-12-8-6-9-13-26)18-32(44)31(17-27-14-10-7-11-15-27)41-37(47)48-21-30-19-38-23-50-30/h6-15,19,22-25,28,31-33,44H,16-18,20-21H2,1-5H3,(H,39,45)(H,41,47)(H,42,46) CH$LINK: CAS 155213-67-5 CH$LINK: INCHIKEY NCDNCNXCDXHOMX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015427.txt b/BAFG/MSBNK-BAFG-CSL23111015427.txt index fba8cfdf50a..8bc73aa0010 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015427.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015427.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)C1=NC(=CS1)CN(C)C(=O)NC(C(C)C)C(=O)NC(CC2=CC=CC=C2)CC(C(CC3=CC=C CH$IUPAC: InChI=1S/C37H48N6O5S2/c1-24(2)33(42-36(46)43(5)20-29-22-49-35(40-29)25(3)4)34(45)39-28(16-26-12-8-6-9-13-26)18-32(44)31(17-27-14-10-7-11-15-27)41-37(47)48-21-30-19-38-23-50-30/h6-15,19,22-25,28,31-33,44H,16-18,20-21H2,1-5H3,(H,39,45)(H,41,47)(H,42,46) CH$LINK: CAS 155213-67-5 CH$LINK: INCHIKEY NCDNCNXCDXHOMX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015428.txt b/BAFG/MSBNK-BAFG-CSL23111015428.txt index 76a4f5e11f7..cea112c2875 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015428.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015428.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)C1=NC(=CS1)CN(C)C(=O)NC(C(C)C)C(=O)NC(CC2=CC=CC=C2)CC(C(CC3=CC=C CH$IUPAC: InChI=1S/C37H48N6O5S2/c1-24(2)33(42-36(46)43(5)20-29-22-49-35(40-29)25(3)4)34(45)39-28(16-26-12-8-6-9-13-26)18-32(44)31(17-27-14-10-7-11-15-27)41-37(47)48-21-30-19-38-23-50-30/h6-15,19,22-25,28,31-33,44H,16-18,20-21H2,1-5H3,(H,39,45)(H,41,47)(H,42,46) CH$LINK: CAS 155213-67-5 CH$LINK: INCHIKEY NCDNCNXCDXHOMX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015429.txt b/BAFG/MSBNK-BAFG-CSL23111015429.txt index c62bda6c6a3..6d22aa63fbe 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015429.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015429.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)C1=NC(=CS1)CN(C)C(=O)NC(C(C)C)C(=O)NC(CC2=CC=CC=C2)CC(C(CC3=CC=C CH$IUPAC: InChI=1S/C37H48N6O5S2/c1-24(2)33(42-36(46)43(5)20-29-22-49-35(40-29)25(3)4)34(45)39-28(16-26-12-8-6-9-13-26)18-32(44)31(17-27-14-10-7-11-15-27)41-37(47)48-21-30-19-38-23-50-30/h6-15,19,22-25,28,31-33,44H,16-18,20-21H2,1-5H3,(H,39,45)(H,41,47)(H,42,46) CH$LINK: CAS 155213-67-5 CH$LINK: INCHIKEY NCDNCNXCDXHOMX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015430.txt b/BAFG/MSBNK-BAFG-CSL23111015430.txt index d063218fd6d..efa327766b2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015430.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015430.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)C1=NC(=CS1)CN(C)C(=O)NC(C(C)C)C(=O)NC(CC2=CC=CC=C2)CC(C(CC3=CC=C CH$IUPAC: InChI=1S/C37H48N6O5S2/c1-24(2)33(42-36(46)43(5)20-29-22-49-35(40-29)25(3)4)34(45)39-28(16-26-12-8-6-9-13-26)18-32(44)31(17-27-14-10-7-11-15-27)41-37(47)48-21-30-19-38-23-50-30/h6-15,19,22-25,28,31-33,44H,16-18,20-21H2,1-5H3,(H,39,45)(H,41,47)(H,42,46) CH$LINK: CAS 155213-67-5 CH$LINK: INCHIKEY NCDNCNXCDXHOMX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015431.txt b/BAFG/MSBNK-BAFG-CSL23111015431.txt index 06c65a6419a..291b1068ae0 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015431.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015431.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)C1=NC(=CS1)CN(C)C(=O)NC(C(C)C)C(=O)NC(CC2=CC=CC=C2)CC(C(CC3=CC=C CH$IUPAC: InChI=1S/C37H48N6O5S2/c1-24(2)33(42-36(46)43(5)20-29-22-49-35(40-29)25(3)4)34(45)39-28(16-26-12-8-6-9-13-26)18-32(44)31(17-27-14-10-7-11-15-27)41-37(47)48-21-30-19-38-23-50-30/h6-15,19,22-25,28,31-33,44H,16-18,20-21H2,1-5H3,(H,39,45)(H,41,47)(H,42,46) CH$LINK: CAS 155213-67-5 CH$LINK: INCHIKEY NCDNCNXCDXHOMX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015432.txt b/BAFG/MSBNK-BAFG-CSL23111015432.txt index 6ab33d6c704..6ddb8a64608 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015432.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015432.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)C1=NC(=CS1)CN(C)C(=O)NC(C(C)C)C(=O)NC(CC2=CC=CC=C2)CC(C(CC3=CC=C CH$IUPAC: InChI=1S/C37H48N6O5S2/c1-24(2)33(42-36(46)43(5)20-29-22-49-35(40-29)25(3)4)34(45)39-28(16-26-12-8-6-9-13-26)18-32(44)31(17-27-14-10-7-11-15-27)41-37(47)48-21-30-19-38-23-50-30/h6-15,19,22-25,28,31-33,44H,16-18,20-21H2,1-5H3,(H,39,45)(H,41,47)(H,42,46) CH$LINK: CAS 155213-67-5 CH$LINK: INCHIKEY NCDNCNXCDXHOMX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015433.txt b/BAFG/MSBNK-BAFG-CSL23111015433.txt index 09977548788..7ce93569654 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015433.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015433.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)C1=NC(=CS1)CN(C)C(=O)NC(C(C)C)C(=O)NC(CC2=CC=CC=C2)CC(C(CC3=CC=C CH$IUPAC: InChI=1S/C37H48N6O5S2/c1-24(2)33(42-36(46)43(5)20-29-22-49-35(40-29)25(3)4)34(45)39-28(16-26-12-8-6-9-13-26)18-32(44)31(17-27-14-10-7-11-15-27)41-37(47)48-21-30-19-38-23-50-30/h6-15,19,22-25,28,31-33,44H,16-18,20-21H2,1-5H3,(H,39,45)(H,41,47)(H,42,46) CH$LINK: CAS 155213-67-5 CH$LINK: INCHIKEY NCDNCNXCDXHOMX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015434.txt b/BAFG/MSBNK-BAFG-CSL23111015434.txt index 0bd605fba1a..879d5159304 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015434.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015434.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)C1=NC(=CS1)CN(C)C(=O)NC(C(C)C)C(=O)NC(CC2=CC=CC=C2)CC(C(CC3=CC=C CH$IUPAC: InChI=1S/C37H48N6O5S2/c1-24(2)33(42-36(46)43(5)20-29-22-49-35(40-29)25(3)4)34(45)39-28(16-26-12-8-6-9-13-26)18-32(44)31(17-27-14-10-7-11-15-27)41-37(47)48-21-30-19-38-23-50-30/h6-15,19,22-25,28,31-33,44H,16-18,20-21H2,1-5H3,(H,39,45)(H,41,47)(H,42,46) CH$LINK: CAS 155213-67-5 CH$LINK: INCHIKEY NCDNCNXCDXHOMX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015435.txt b/BAFG/MSBNK-BAFG-CSL23111015435.txt index 23c6e7ec6c3..2c03596952b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015435.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015435.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)C1=NC(=CS1)CN(C)C(=O)NC(C(C)C)C(=O)NC(CC2=CC=CC=C2)CC(C(CC3=CC=C CH$IUPAC: InChI=1S/C37H48N6O5S2/c1-24(2)33(42-36(46)43(5)20-29-22-49-35(40-29)25(3)4)34(45)39-28(16-26-12-8-6-9-13-26)18-32(44)31(17-27-14-10-7-11-15-27)41-37(47)48-21-30-19-38-23-50-30/h6-15,19,22-25,28,31-33,44H,16-18,20-21H2,1-5H3,(H,39,45)(H,41,47)(H,42,46) CH$LINK: CAS 155213-67-5 CH$LINK: INCHIKEY NCDNCNXCDXHOMX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015436.txt b/BAFG/MSBNK-BAFG-CSL23111015436.txt index fe077b9f8cc..053b3e950b0 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015436.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015436.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)C1=NC(=CS1)CN(C)C(=O)NC(C(C)C)C(=O)NC(CC2=CC=CC=C2)CC(C(CC3=CC=C CH$IUPAC: InChI=1S/C37H48N6O5S2/c1-24(2)33(42-36(46)43(5)20-29-22-49-35(40-29)25(3)4)34(45)39-28(16-26-12-8-6-9-13-26)18-32(44)31(17-27-14-10-7-11-15-27)41-37(47)48-21-30-19-38-23-50-30/h6-15,19,22-25,28,31-33,44H,16-18,20-21H2,1-5H3,(H,39,45)(H,41,47)(H,42,46) CH$LINK: CAS 155213-67-5 CH$LINK: INCHIKEY NCDNCNXCDXHOMX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015437.txt b/BAFG/MSBNK-BAFG-CSL23111015437.txt index 6b0b4a0fad1..48ffa6bda91 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015437.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015437.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)C1=NC(=CS1)CN(C)C(=O)NC(C(C)C)C(=O)NC(CC2=CC=CC=C2)CC(C(CC3=CC=C CH$IUPAC: InChI=1S/C37H48N6O5S2/c1-24(2)33(42-36(46)43(5)20-29-22-49-35(40-29)25(3)4)34(45)39-28(16-26-12-8-6-9-13-26)18-32(44)31(17-27-14-10-7-11-15-27)41-37(47)48-21-30-19-38-23-50-30/h6-15,19,22-25,28,31-33,44H,16-18,20-21H2,1-5H3,(H,39,45)(H,41,47)(H,42,46) CH$LINK: CAS 155213-67-5 CH$LINK: INCHIKEY NCDNCNXCDXHOMX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015438.txt b/BAFG/MSBNK-BAFG-CSL23111015438.txt index db5dbe2c38e..acd11794b3b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015438.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015438.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)C1=NC(=CS1)CN(C)C(=O)NC(C(C)C)C(=O)NC(CC2=CC=CC=C2)CC(C(CC3=CC=C CH$IUPAC: InChI=1S/C37H48N6O5S2/c1-24(2)33(42-36(46)43(5)20-29-22-49-35(40-29)25(3)4)34(45)39-28(16-26-12-8-6-9-13-26)18-32(44)31(17-27-14-10-7-11-15-27)41-37(47)48-21-30-19-38-23-50-30/h6-15,19,22-25,28,31-33,44H,16-18,20-21H2,1-5H3,(H,39,45)(H,41,47)(H,42,46) CH$LINK: CAS 155213-67-5 CH$LINK: INCHIKEY NCDNCNXCDXHOMX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015439.txt b/BAFG/MSBNK-BAFG-CSL23111015439.txt index 2791050c671..e4459c24770 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015439.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015439.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)C1=NC(=CS1)CN(C)C(=O)NC(C(C)C)C(=O)NC(CC2=CC=CC=C2)CC(C(CC3=CC=C CH$IUPAC: InChI=1S/C37H48N6O5S2/c1-24(2)33(42-36(46)43(5)20-29-22-49-35(40-29)25(3)4)34(45)39-28(16-26-12-8-6-9-13-26)18-32(44)31(17-27-14-10-7-11-15-27)41-37(47)48-21-30-19-38-23-50-30/h6-15,19,22-25,28,31-33,44H,16-18,20-21H2,1-5H3,(H,39,45)(H,41,47)(H,42,46) CH$LINK: CAS 155213-67-5 CH$LINK: INCHIKEY NCDNCNXCDXHOMX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015440.txt b/BAFG/MSBNK-BAFG-CSL23111015440.txt index 9ea744a8ead..f43f9f17f28 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015440.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015440.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)C1=NC(=CS1)CN(C)C(=O)NC(C(C)C)C(=O)NC(CC2=CC=CC=C2)CC(C(CC3=CC=C CH$IUPAC: InChI=1S/C37H48N6O5S2/c1-24(2)33(42-36(46)43(5)20-29-22-49-35(40-29)25(3)4)34(45)39-28(16-26-12-8-6-9-13-26)18-32(44)31(17-27-14-10-7-11-15-27)41-37(47)48-21-30-19-38-23-50-30/h6-15,19,22-25,28,31-33,44H,16-18,20-21H2,1-5H3,(H,39,45)(H,41,47)(H,42,46) CH$LINK: CAS 155213-67-5 CH$LINK: INCHIKEY NCDNCNXCDXHOMX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015441.txt b/BAFG/MSBNK-BAFG-CSL23111015441.txt index 183becc12a1..c3f0d12a54b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015441.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015441.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)C1=NC(=CS1)CN(C)C(=O)NC(C(C)C)C(=O)NC(CC2=CC=CC=C2)CC(C(CC3=CC=C CH$IUPAC: InChI=1S/C37H48N6O5S2/c1-24(2)33(42-36(46)43(5)20-29-22-49-35(40-29)25(3)4)34(45)39-28(16-26-12-8-6-9-13-26)18-32(44)31(17-27-14-10-7-11-15-27)41-37(47)48-21-30-19-38-23-50-30/h6-15,19,22-25,28,31-33,44H,16-18,20-21H2,1-5H3,(H,39,45)(H,41,47)(H,42,46) CH$LINK: CAS 155213-67-5 CH$LINK: INCHIKEY NCDNCNXCDXHOMX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015442.txt b/BAFG/MSBNK-BAFG-CSL23111015442.txt index dd334a5151b..51c37eba85e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015442.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015442.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)C1=NC(=CS1)CN(C)C(=O)NC(C(C)C)C(=O)NC(CC2=CC=CC=C2)CC(C(CC3=CC=C CH$IUPAC: InChI=1S/C37H48N6O5S2/c1-24(2)33(42-36(46)43(5)20-29-22-49-35(40-29)25(3)4)34(45)39-28(16-26-12-8-6-9-13-26)18-32(44)31(17-27-14-10-7-11-15-27)41-37(47)48-21-30-19-38-23-50-30/h6-15,19,22-25,28,31-33,44H,16-18,20-21H2,1-5H3,(H,39,45)(H,41,47)(H,42,46) CH$LINK: CAS 155213-67-5 CH$LINK: INCHIKEY NCDNCNXCDXHOMX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015443.txt b/BAFG/MSBNK-BAFG-CSL23111015443.txt index 3ede4c18506..c6f7ef45b4d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015443.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015443.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)C1=NC(=CS1)CN(C)C(=O)NC(C(C)C)C(=O)NC(CC2=CC=CC=C2)CC(C(CC3=CC=C CH$IUPAC: InChI=1S/C37H48N6O5S2/c1-24(2)33(42-36(46)43(5)20-29-22-49-35(40-29)25(3)4)34(45)39-28(16-26-12-8-6-9-13-26)18-32(44)31(17-27-14-10-7-11-15-27)41-37(47)48-21-30-19-38-23-50-30/h6-15,19,22-25,28,31-33,44H,16-18,20-21H2,1-5H3,(H,39,45)(H,41,47)(H,42,46) CH$LINK: CAS 155213-67-5 CH$LINK: INCHIKEY NCDNCNXCDXHOMX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015444.txt b/BAFG/MSBNK-BAFG-CSL23111015444.txt index 1165e874bb3..d5ce0785b16 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015444.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015444.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)C1=NC(=CS1)CN(C)C(=O)NC(C(C)C)C(=O)NC(CC2=CC=CC=C2)CC(C(CC3=CC=C CH$IUPAC: InChI=1S/C37H48N6O5S2/c1-24(2)33(42-36(46)43(5)20-29-22-49-35(40-29)25(3)4)34(45)39-28(16-26-12-8-6-9-13-26)18-32(44)31(17-27-14-10-7-11-15-27)41-37(47)48-21-30-19-38-23-50-30/h6-15,19,22-25,28,31-33,44H,16-18,20-21H2,1-5H3,(H,39,45)(H,41,47)(H,42,46) CH$LINK: CAS 155213-67-5 CH$LINK: INCHIKEY NCDNCNXCDXHOMX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015445.txt b/BAFG/MSBNK-BAFG-CSL23111015445.txt index cedc60b270b..a0e1560adab 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015445.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015445.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)C1=NC(=CS1)CN(C)C(=O)NC(C(C)C)C(=O)NC(CC2=CC=CC=C2)CC(C(CC3=CC=C CH$IUPAC: InChI=1S/C37H48N6O5S2/c1-24(2)33(42-36(46)43(5)20-29-22-49-35(40-29)25(3)4)34(45)39-28(16-26-12-8-6-9-13-26)18-32(44)31(17-27-14-10-7-11-15-27)41-37(47)48-21-30-19-38-23-50-30/h6-15,19,22-25,28,31-33,44H,16-18,20-21H2,1-5H3,(H,39,45)(H,41,47)(H,42,46) CH$LINK: CAS 155213-67-5 CH$LINK: INCHIKEY NCDNCNXCDXHOMX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015446.txt b/BAFG/MSBNK-BAFG-CSL23111015446.txt index c756ebbc0cb..e6776bb9bc9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015446.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015446.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)C1=NC(=CS1)CN(C)C(=O)NC(C(C)C)C(=O)NC(CC2=CC=CC=C2)CC(C(CC3=CC=C CH$IUPAC: InChI=1S/C37H48N6O5S2/c1-24(2)33(42-36(46)43(5)20-29-22-49-35(40-29)25(3)4)34(45)39-28(16-26-12-8-6-9-13-26)18-32(44)31(17-27-14-10-7-11-15-27)41-37(47)48-21-30-19-38-23-50-30/h6-15,19,22-25,28,31-33,44H,16-18,20-21H2,1-5H3,(H,39,45)(H,41,47)(H,42,46) CH$LINK: CAS 155213-67-5 CH$LINK: INCHIKEY NCDNCNXCDXHOMX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015447.txt b/BAFG/MSBNK-BAFG-CSL23111015447.txt index ce24b8014a8..5e541205093 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015447.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015447.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)C1=NC(=CS1)CN(C)C(=O)NC(C(C)C)C(=O)NC(CC2=CC=CC=C2)CC(C(CC3=CC=C CH$IUPAC: InChI=1S/C37H48N6O5S2/c1-24(2)33(42-36(46)43(5)20-29-22-49-35(40-29)25(3)4)34(45)39-28(16-26-12-8-6-9-13-26)18-32(44)31(17-27-14-10-7-11-15-27)41-37(47)48-21-30-19-38-23-50-30/h6-15,19,22-25,28,31-33,44H,16-18,20-21H2,1-5H3,(H,39,45)(H,41,47)(H,42,46) CH$LINK: CAS 155213-67-5 CH$LINK: INCHIKEY NCDNCNXCDXHOMX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015448.txt b/BAFG/MSBNK-BAFG-CSL23111015448.txt index 4839c514cb2..c56d83171b4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015448.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015448.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)C1=NC(=CS1)CN(C)C(=O)NC(C(C)C)C(=O)NC(CC2=CC=CC=C2)CC(C(CC3=CC=C CH$IUPAC: InChI=1S/C37H48N6O5S2/c1-24(2)33(42-36(46)43(5)20-29-22-49-35(40-29)25(3)4)34(45)39-28(16-26-12-8-6-9-13-26)18-32(44)31(17-27-14-10-7-11-15-27)41-37(47)48-21-30-19-38-23-50-30/h6-15,19,22-25,28,31-33,44H,16-18,20-21H2,1-5H3,(H,39,45)(H,41,47)(H,42,46) CH$LINK: CAS 155213-67-5 CH$LINK: INCHIKEY NCDNCNXCDXHOMX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015449.txt b/BAFG/MSBNK-BAFG-CSL23111015449.txt index 353f9b5bbcf..862ee9f6e8f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015449.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015449.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)C1=NC(=CS1)CN(C)C(=O)NC(C(C)C)C(=O)NC(CC2=CC=CC=C2)CC(C(CC3=CC=C CH$IUPAC: InChI=1S/C37H48N6O5S2/c1-24(2)33(42-36(46)43(5)20-29-22-49-35(40-29)25(3)4)34(45)39-28(16-26-12-8-6-9-13-26)18-32(44)31(17-27-14-10-7-11-15-27)41-37(47)48-21-30-19-38-23-50-30/h6-15,19,22-25,28,31-33,44H,16-18,20-21H2,1-5H3,(H,39,45)(H,41,47)(H,42,46) CH$LINK: CAS 155213-67-5 CH$LINK: INCHIKEY NCDNCNXCDXHOMX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015450.txt b/BAFG/MSBNK-BAFG-CSL23111015450.txt index 20cbd517833..c09c5cb0ef7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015450.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015450.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)C1=NC(=CS1)CN(C)C(=O)NC(C(C)C)C(=O)NC(CC2=CC=CC=C2)CC(C(CC3=CC=C CH$IUPAC: InChI=1S/C37H48N6O5S2/c1-24(2)33(42-36(46)43(5)20-29-22-49-35(40-29)25(3)4)34(45)39-28(16-26-12-8-6-9-13-26)18-32(44)31(17-27-14-10-7-11-15-27)41-37(47)48-21-30-19-38-23-50-30/h6-15,19,22-25,28,31-33,44H,16-18,20-21H2,1-5H3,(H,39,45)(H,41,47)(H,42,46) CH$LINK: CAS 155213-67-5 CH$LINK: INCHIKEY NCDNCNXCDXHOMX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015451.txt b/BAFG/MSBNK-BAFG-CSL23111015451.txt index 60a1a4a207a..2fa27393a5b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015451.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015451.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)C1=NC(=CS1)CN(C)C(=O)NC(C(C)C)C(=O)NC(CC2=CC=CC=C2)CC(C(CC3=CC=C CH$IUPAC: InChI=1S/C37H48N6O5S2/c1-24(2)33(42-36(46)43(5)20-29-22-49-35(40-29)25(3)4)34(45)39-28(16-26-12-8-6-9-13-26)18-32(44)31(17-27-14-10-7-11-15-27)41-37(47)48-21-30-19-38-23-50-30/h6-15,19,22-25,28,31-33,44H,16-18,20-21H2,1-5H3,(H,39,45)(H,41,47)(H,42,46) CH$LINK: CAS 155213-67-5 CH$LINK: INCHIKEY NCDNCNXCDXHOMX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015452.txt b/BAFG/MSBNK-BAFG-CSL23111015452.txt index e4ebc5489d4..829d9c4dfa9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015452.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015452.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)C1=NC(=CS1)CN(C)C(=O)NC(C(C)C)C(=O)NC(CC2=CC=CC=C2)CC(C(CC3=CC=C CH$IUPAC: InChI=1S/C37H48N6O5S2/c1-24(2)33(42-36(46)43(5)20-29-22-49-35(40-29)25(3)4)34(45)39-28(16-26-12-8-6-9-13-26)18-32(44)31(17-27-14-10-7-11-15-27)41-37(47)48-21-30-19-38-23-50-30/h6-15,19,22-25,28,31-33,44H,16-18,20-21H2,1-5H3,(H,39,45)(H,41,47)(H,42,46) CH$LINK: CAS 155213-67-5 CH$LINK: INCHIKEY NCDNCNXCDXHOMX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015453.txt b/BAFG/MSBNK-BAFG-CSL23111015453.txt index bcf1a40b159..0320e36e26b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015453.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015453.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)C1=NC(=CS1)CN(C)C(=O)NC(C(C)C)C(=O)NC(CC2=CC=CC=C2)CC(C(CC3=CC=C CH$IUPAC: InChI=1S/C37H48N6O5S2/c1-24(2)33(42-36(46)43(5)20-29-22-49-35(40-29)25(3)4)34(45)39-28(16-26-12-8-6-9-13-26)18-32(44)31(17-27-14-10-7-11-15-27)41-37(47)48-21-30-19-38-23-50-30/h6-15,19,22-25,28,31-33,44H,16-18,20-21H2,1-5H3,(H,39,45)(H,41,47)(H,42,46) CH$LINK: CAS 155213-67-5 CH$LINK: INCHIKEY NCDNCNXCDXHOMX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015454.txt b/BAFG/MSBNK-BAFG-CSL23111015454.txt index d50a0b733b6..dd1e052e466 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015454.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015454.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)C1=NC(=CS1)CN(C)C(=O)NC(C(C)C)C(=O)NC(CC2=CC=CC=C2)CC(C(CC3=CC=C CH$IUPAC: InChI=1S/C37H48N6O5S2/c1-24(2)33(42-36(46)43(5)20-29-22-49-35(40-29)25(3)4)34(45)39-28(16-26-12-8-6-9-13-26)18-32(44)31(17-27-14-10-7-11-15-27)41-37(47)48-21-30-19-38-23-50-30/h6-15,19,22-25,28,31-33,44H,16-18,20-21H2,1-5H3,(H,39,45)(H,41,47)(H,42,46) CH$LINK: CAS 155213-67-5 CH$LINK: INCHIKEY NCDNCNXCDXHOMX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015455.txt b/BAFG/MSBNK-BAFG-CSL23111015455.txt index 90012b4208d..ac8b7353603 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015455.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015455.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)C1=NC(=CS1)CN(C)C(=O)NC(C(C)C)C(=O)NC(CC2=CC=CC=C2)CC(C(CC3=CC=C CH$IUPAC: InChI=1S/C37H48N6O5S2/c1-24(2)33(42-36(46)43(5)20-29-22-49-35(40-29)25(3)4)34(45)39-28(16-26-12-8-6-9-13-26)18-32(44)31(17-27-14-10-7-11-15-27)41-37(47)48-21-30-19-38-23-50-30/h6-15,19,22-25,28,31-33,44H,16-18,20-21H2,1-5H3,(H,39,45)(H,41,47)(H,42,46) CH$LINK: CAS 155213-67-5 CH$LINK: INCHIKEY NCDNCNXCDXHOMX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015456.txt b/BAFG/MSBNK-BAFG-CSL23111015456.txt index c8d32d42002..9db8b55a35c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015456.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015456.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)C1=NC(=CS1)CN(C)C(=O)NC(C(C)C)C(=O)NC(CC2=CC=CC=C2)CC(C(CC3=CC=C CH$IUPAC: InChI=1S/C37H48N6O5S2/c1-24(2)33(42-36(46)43(5)20-29-22-49-35(40-29)25(3)4)34(45)39-28(16-26-12-8-6-9-13-26)18-32(44)31(17-27-14-10-7-11-15-27)41-37(47)48-21-30-19-38-23-50-30/h6-15,19,22-25,28,31-33,44H,16-18,20-21H2,1-5H3,(H,39,45)(H,41,47)(H,42,46) CH$LINK: CAS 155213-67-5 CH$LINK: INCHIKEY NCDNCNXCDXHOMX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015457.txt b/BAFG/MSBNK-BAFG-CSL23111015457.txt index 360361411e1..74c174352fb 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015457.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015457.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)C1=NC(=CS1)CN(C)C(=O)NC(C(C)C)C(=O)NC(CC2=CC=CC=C2)CC(C(CC3=CC=C CH$IUPAC: InChI=1S/C37H48N6O5S2/c1-24(2)33(42-36(46)43(5)20-29-22-49-35(40-29)25(3)4)34(45)39-28(16-26-12-8-6-9-13-26)18-32(44)31(17-27-14-10-7-11-15-27)41-37(47)48-21-30-19-38-23-50-30/h6-15,19,22-25,28,31-33,44H,16-18,20-21H2,1-5H3,(H,39,45)(H,41,47)(H,42,46) CH$LINK: CAS 155213-67-5 CH$LINK: INCHIKEY NCDNCNXCDXHOMX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015458.txt b/BAFG/MSBNK-BAFG-CSL23111015458.txt index 51e08faf73e..ab2db68ec58 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015458.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015458.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)C1=NC(=CS1)CN(C)C(=O)NC(C(C)C)C(=O)NC(CC2=CC=CC=C2)CC(C(CC3=CC=C CH$IUPAC: InChI=1S/C37H48N6O5S2/c1-24(2)33(42-36(46)43(5)20-29-22-49-35(40-29)25(3)4)34(45)39-28(16-26-12-8-6-9-13-26)18-32(44)31(17-27-14-10-7-11-15-27)41-37(47)48-21-30-19-38-23-50-30/h6-15,19,22-25,28,31-33,44H,16-18,20-21H2,1-5H3,(H,39,45)(H,41,47)(H,42,46) CH$LINK: CAS 155213-67-5 CH$LINK: INCHIKEY NCDNCNXCDXHOMX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015459.txt b/BAFG/MSBNK-BAFG-CSL23111015459.txt index 94403af0c9f..a7ec83ab897 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015459.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015459.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)C1=NC(=CS1)CN(C)C(=O)NC(C(C)C)C(=O)NC(CC2=CC=CC=C2)CC(C(CC3=CC=C CH$IUPAC: InChI=1S/C37H48N6O5S2/c1-24(2)33(42-36(46)43(5)20-29-22-49-35(40-29)25(3)4)34(45)39-28(16-26-12-8-6-9-13-26)18-32(44)31(17-27-14-10-7-11-15-27)41-37(47)48-21-30-19-38-23-50-30/h6-15,19,22-25,28,31-33,44H,16-18,20-21H2,1-5H3,(H,39,45)(H,41,47)(H,42,46) CH$LINK: CAS 155213-67-5 CH$LINK: INCHIKEY NCDNCNXCDXHOMX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015460.txt b/BAFG/MSBNK-BAFG-CSL23111015460.txt index 3b79532d2ac..91ab7e64e1f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015460.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015460.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)C1=NC(=CS1)CN(C)C(=O)NC(C(C)C)C(=O)NC(CC2=CC=CC=C2)CC(C(CC3=CC=C CH$IUPAC: InChI=1S/C37H48N6O5S2/c1-24(2)33(42-36(46)43(5)20-29-22-49-35(40-29)25(3)4)34(45)39-28(16-26-12-8-6-9-13-26)18-32(44)31(17-27-14-10-7-11-15-27)41-37(47)48-21-30-19-38-23-50-30/h6-15,19,22-25,28,31-33,44H,16-18,20-21H2,1-5H3,(H,39,45)(H,41,47)(H,42,46) CH$LINK: CAS 155213-67-5 CH$LINK: INCHIKEY NCDNCNXCDXHOMX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015461.txt b/BAFG/MSBNK-BAFG-CSL23111015461.txt index fe5e2bb4654..8f34ba62c45 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015461.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015461.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)C1=NC(=CS1)CN(C)C(=O)NC(C(C)C)C(=O)NC(CC2=CC=CC=C2)CC(C(CC3=CC=C CH$IUPAC: InChI=1S/C37H48N6O5S2/c1-24(2)33(42-36(46)43(5)20-29-22-49-35(40-29)25(3)4)34(45)39-28(16-26-12-8-6-9-13-26)18-32(44)31(17-27-14-10-7-11-15-27)41-37(47)48-21-30-19-38-23-50-30/h6-15,19,22-25,28,31-33,44H,16-18,20-21H2,1-5H3,(H,39,45)(H,41,47)(H,42,46) CH$LINK: CAS 155213-67-5 CH$LINK: INCHIKEY NCDNCNXCDXHOMX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015462.txt b/BAFG/MSBNK-BAFG-CSL23111015462.txt index 8b0c87f1d4c..40ad28f94b0 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015462.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015462.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)C1=NC(=CS1)CN(C)C(=O)NC(C(C)C)C(=O)NC(CC2=CC=CC=C2)CC(C(CC3=CC=C CH$IUPAC: InChI=1S/C37H48N6O5S2/c1-24(2)33(42-36(46)43(5)20-29-22-49-35(40-29)25(3)4)34(45)39-28(16-26-12-8-6-9-13-26)18-32(44)31(17-27-14-10-7-11-15-27)41-37(47)48-21-30-19-38-23-50-30/h6-15,19,22-25,28,31-33,44H,16-18,20-21H2,1-5H3,(H,39,45)(H,41,47)(H,42,46) CH$LINK: CAS 155213-67-5 CH$LINK: INCHIKEY NCDNCNXCDXHOMX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015463.txt b/BAFG/MSBNK-BAFG-CSL23111015463.txt index 9b0aea01065..8d9985e1aec 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015463.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015463.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)C1=NC(=CS1)CN(C)C(=O)NC(C(C)C)C(=O)NC(CC2=CC=CC=C2)CC(C(CC3=CC=C CH$IUPAC: InChI=1S/C37H48N6O5S2/c1-24(2)33(42-36(46)43(5)20-29-22-49-35(40-29)25(3)4)34(45)39-28(16-26-12-8-6-9-13-26)18-32(44)31(17-27-14-10-7-11-15-27)41-37(47)48-21-30-19-38-23-50-30/h6-15,19,22-25,28,31-33,44H,16-18,20-21H2,1-5H3,(H,39,45)(H,41,47)(H,42,46) CH$LINK: CAS 155213-67-5 CH$LINK: INCHIKEY NCDNCNXCDXHOMX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015464.txt b/BAFG/MSBNK-BAFG-CSL23111015464.txt index 21e6033fc8e..85366c11c3e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015464.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015464.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1csc(c1N(C(C)COC)C(=O)C(=O)O)C CH$IUPAC: InChI=1S/C12H17NO4S/c1-7-6-18-9(3)10(7)13(8(2)5-17-4)11(14)12(15)16/h6,8H,5H2,1-4H3,(H,15,16) CH$LINK: CAS 380412-59-9 CH$LINK: INCHIKEY HOYCASTVMCEOTP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015465.txt b/BAFG/MSBNK-BAFG-CSL23111015465.txt index 4cfc01a7af5..be190b61579 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015465.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015465.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1csc(c1N(C(C)COC)C(=O)C(=O)O)C CH$IUPAC: InChI=1S/C12H17NO4S/c1-7-6-18-9(3)10(7)13(8(2)5-17-4)11(14)12(15)16/h6,8H,5H2,1-4H3,(H,15,16) CH$LINK: CAS 380412-59-9 CH$LINK: INCHIKEY HOYCASTVMCEOTP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015466.txt b/BAFG/MSBNK-BAFG-CSL23111015466.txt index 75fdc211a1e..16a75ca74ff 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015466.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015466.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1csc(c1N(C(C)COC)C(=O)C(=O)O)C CH$IUPAC: InChI=1S/C12H17NO4S/c1-7-6-18-9(3)10(7)13(8(2)5-17-4)11(14)12(15)16/h6,8H,5H2,1-4H3,(H,15,16) CH$LINK: CAS 380412-59-9 CH$LINK: INCHIKEY HOYCASTVMCEOTP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015467.txt b/BAFG/MSBNK-BAFG-CSL23111015467.txt index 7a797e3d35a..2a53c004e42 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015467.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015467.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1csc(c1N(C(C)COC)C(=O)C(=O)O)C CH$IUPAC: InChI=1S/C12H17NO4S/c1-7-6-18-9(3)10(7)13(8(2)5-17-4)11(14)12(15)16/h6,8H,5H2,1-4H3,(H,15,16) CH$LINK: CAS 380412-59-9 CH$LINK: INCHIKEY HOYCASTVMCEOTP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015468.txt b/BAFG/MSBNK-BAFG-CSL23111015468.txt index 7f8c4e9f462..2c0617123a7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015468.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015468.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1csc(c1N(C(C)COC)C(=O)C(=O)O)C CH$IUPAC: InChI=1S/C12H17NO4S/c1-7-6-18-9(3)10(7)13(8(2)5-17-4)11(14)12(15)16/h6,8H,5H2,1-4H3,(H,15,16) CH$LINK: CAS 380412-59-9 CH$LINK: INCHIKEY HOYCASTVMCEOTP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015469.txt b/BAFG/MSBNK-BAFG-CSL23111015469.txt index ac3b1ee8a07..003f658157e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015469.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015469.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1csc(c1N(C(C)COC)C(=O)C(=O)O)C CH$IUPAC: InChI=1S/C12H17NO4S/c1-7-6-18-9(3)10(7)13(8(2)5-17-4)11(14)12(15)16/h6,8H,5H2,1-4H3,(H,15,16) CH$LINK: CAS 380412-59-9 CH$LINK: INCHIKEY HOYCASTVMCEOTP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015470.txt b/BAFG/MSBNK-BAFG-CSL23111015470.txt index 9086c67663e..a52dc5892e3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015470.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015470.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1csc(c1N(C(C)COC)C(=O)C(=O)O)C CH$IUPAC: InChI=1S/C12H17NO4S/c1-7-6-18-9(3)10(7)13(8(2)5-17-4)11(14)12(15)16/h6,8H,5H2,1-4H3,(H,15,16) CH$LINK: CAS 380412-59-9 CH$LINK: INCHIKEY HOYCASTVMCEOTP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015471.txt b/BAFG/MSBNK-BAFG-CSL23111015471.txt index 0527a1fdfa9..8d8366af731 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015471.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015471.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1csc(c1N(C(C)COC)C(=O)C(=O)O)C CH$IUPAC: InChI=1S/C12H17NO4S/c1-7-6-18-9(3)10(7)13(8(2)5-17-4)11(14)12(15)16/h6,8H,5H2,1-4H3,(H,15,16) CH$LINK: CAS 380412-59-9 CH$LINK: INCHIKEY HOYCASTVMCEOTP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015472.txt b/BAFG/MSBNK-BAFG-CSL23111015472.txt index 66fd3e0c67c..6113e8a5989 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015472.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015472.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1csc(c1N(C(C)COC)C(=O)C(=O)O)C CH$IUPAC: InChI=1S/C12H17NO4S/c1-7-6-18-9(3)10(7)13(8(2)5-17-4)11(14)12(15)16/h6,8H,5H2,1-4H3,(H,15,16) CH$LINK: CAS 380412-59-9 CH$LINK: INCHIKEY HOYCASTVMCEOTP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015473.txt b/BAFG/MSBNK-BAFG-CSL23111015473.txt index c33eb44bc35..69d18686ac2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015473.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015473.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1csc(c1N(C(C)COC)C(=O)C(=O)O)C CH$IUPAC: InChI=1S/C12H17NO4S/c1-7-6-18-9(3)10(7)13(8(2)5-17-4)11(14)12(15)16/h6,8H,5H2,1-4H3,(H,15,16) CH$LINK: CAS 380412-59-9 CH$LINK: INCHIKEY HOYCASTVMCEOTP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015474.txt b/BAFG/MSBNK-BAFG-CSL23111015474.txt index 217e62531e3..0d9ae997192 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015474.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015474.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=CC(OC(C2=[N+](C)C(C=C(S(=O)(C)=O)C=C3)=C3N2C)=C4)=C4C=C1 CH$IUPAC: InChI=1S/C19H19N2O4S/c1-20-15-8-7-14(26(4,22)23)11-16(15)21(2)19(20)18-9-12-5-6-13(24-3)10-17(12)25-18/h5-11H,1-4H3/q+1 CH$LINK: CAS 95078-19-6 CH$LINK: INCHIKEY NGWGVNKWZALWFL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015475.txt b/BAFG/MSBNK-BAFG-CSL23111015475.txt index b957df8cbb3..7dff48d7f31 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015475.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015475.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=CC(OC(C2=[N+](C)C(C=C(S(=O)(C)=O)C=C3)=C3N2C)=C4)=C4C=C1 CH$IUPAC: InChI=1S/C19H19N2O4S/c1-20-15-8-7-14(26(4,22)23)11-16(15)21(2)19(20)18-9-12-5-6-13(24-3)10-17(12)25-18/h5-11H,1-4H3/q+1 CH$LINK: CAS 95078-19-6 CH$LINK: INCHIKEY NGWGVNKWZALWFL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015476.txt b/BAFG/MSBNK-BAFG-CSL23111015476.txt index 549b9b80327..ea80c763b4b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015476.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015476.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=CC(OC(C2=[N+](C)C(C=C(S(=O)(C)=O)C=C3)=C3N2C)=C4)=C4C=C1 CH$IUPAC: InChI=1S/C19H19N2O4S/c1-20-15-8-7-14(26(4,22)23)11-16(15)21(2)19(20)18-9-12-5-6-13(24-3)10-17(12)25-18/h5-11H,1-4H3/q+1 CH$LINK: CAS 95078-19-6 CH$LINK: INCHIKEY NGWGVNKWZALWFL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015477.txt b/BAFG/MSBNK-BAFG-CSL23111015477.txt index 6ad5832d9ea..bb3aab53419 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015477.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015477.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=CC(OC(C2=[N+](C)C(C=C(S(=O)(C)=O)C=C3)=C3N2C)=C4)=C4C=C1 CH$IUPAC: InChI=1S/C19H19N2O4S/c1-20-15-8-7-14(26(4,22)23)11-16(15)21(2)19(20)18-9-12-5-6-13(24-3)10-17(12)25-18/h5-11H,1-4H3/q+1 CH$LINK: CAS 95078-19-6 CH$LINK: INCHIKEY NGWGVNKWZALWFL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015478.txt b/BAFG/MSBNK-BAFG-CSL23111015478.txt index 024e8d9f115..24c55ec2c95 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015478.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015478.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=CC(OC(C2=[N+](C)C(C=C(S(=O)(C)=O)C=C3)=C3N2C)=C4)=C4C=C1 CH$IUPAC: InChI=1S/C19H19N2O4S/c1-20-15-8-7-14(26(4,22)23)11-16(15)21(2)19(20)18-9-12-5-6-13(24-3)10-17(12)25-18/h5-11H,1-4H3/q+1 CH$LINK: CAS 95078-19-6 CH$LINK: INCHIKEY NGWGVNKWZALWFL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015479.txt b/BAFG/MSBNK-BAFG-CSL23111015479.txt index bc04f1916d7..fe03ae22b28 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015479.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015479.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=CC(OC(C2=[N+](C)C(C=C(S(=O)(C)=O)C=C3)=C3N2C)=C4)=C4C=C1 CH$IUPAC: InChI=1S/C19H19N2O4S/c1-20-15-8-7-14(26(4,22)23)11-16(15)21(2)19(20)18-9-12-5-6-13(24-3)10-17(12)25-18/h5-11H,1-4H3/q+1 CH$LINK: CAS 95078-19-6 CH$LINK: INCHIKEY NGWGVNKWZALWFL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015480.txt b/BAFG/MSBNK-BAFG-CSL23111015480.txt index 4a129ef77f4..e59ec62a5d0 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015480.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015480.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=CC(OC(C2=[N+](C)C(C=C(S(=O)(C)=O)C=C3)=C3N2C)=C4)=C4C=C1 CH$IUPAC: InChI=1S/C19H19N2O4S/c1-20-15-8-7-14(26(4,22)23)11-16(15)21(2)19(20)18-9-12-5-6-13(24-3)10-17(12)25-18/h5-11H,1-4H3/q+1 CH$LINK: CAS 95078-19-6 CH$LINK: INCHIKEY NGWGVNKWZALWFL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015481.txt b/BAFG/MSBNK-BAFG-CSL23111015481.txt index 98e456b036d..4803dae1ba2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015481.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015481.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=CC(OC(C2=[N+](C)C(C=C(S(=O)(C)=O)C=C3)=C3N2C)=C4)=C4C=C1 CH$IUPAC: InChI=1S/C19H19N2O4S/c1-20-15-8-7-14(26(4,22)23)11-16(15)21(2)19(20)18-9-12-5-6-13(24-3)10-17(12)25-18/h5-11H,1-4H3/q+1 CH$LINK: CAS 95078-19-6 CH$LINK: INCHIKEY NGWGVNKWZALWFL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015482.txt b/BAFG/MSBNK-BAFG-CSL23111015482.txt index 142a14e26cb..ee998cca102 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015482.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015482.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=CC(OC(C2=[N+](C)C(C=C(S(=O)(C)=O)C=C3)=C3N2C)=C4)=C4C=C1 CH$IUPAC: InChI=1S/C19H19N2O4S/c1-20-15-8-7-14(26(4,22)23)11-16(15)21(2)19(20)18-9-12-5-6-13(24-3)10-17(12)25-18/h5-11H,1-4H3/q+1 CH$LINK: CAS 95078-19-6 CH$LINK: INCHIKEY NGWGVNKWZALWFL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015483.txt b/BAFG/MSBNK-BAFG-CSL23111015483.txt index 60748456c47..f92a0589137 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015483.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015483.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=CC(OC(C2=[N+](C)C(C=C(S(=O)(C)=O)C=C3)=C3N2C)=C4)=C4C=C1 CH$IUPAC: InChI=1S/C19H19N2O4S/c1-20-15-8-7-14(26(4,22)23)11-16(15)21(2)19(20)18-9-12-5-6-13(24-3)10-17(12)25-18/h5-11H,1-4H3/q+1 CH$LINK: CAS 95078-19-6 CH$LINK: INCHIKEY NGWGVNKWZALWFL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015484.txt b/BAFG/MSBNK-BAFG-CSL23111015484.txt index bbc0806644b..c95b85817cb 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015484.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015484.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=CC(OC(C2=[N+](C)C(C=C(S(=O)(C)=O)C=C3)=C3N2C)=C4)=C4C=C1 CH$IUPAC: InChI=1S/C19H19N2O4S/c1-20-15-8-7-14(26(4,22)23)11-16(15)21(2)19(20)18-9-12-5-6-13(24-3)10-17(12)25-18/h5-11H,1-4H3/q+1 CH$LINK: CAS 95078-19-6 CH$LINK: INCHIKEY NGWGVNKWZALWFL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015485.txt b/BAFG/MSBNK-BAFG-CSL23111015485.txt index 9dd58410a5f..da57470fe0a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015485.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015485.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=CC(OC(C2=[N+](C)C(C=C(S(=O)(C)=O)C=C3)=C3N2C)=C4)=C4C=C1 CH$IUPAC: InChI=1S/C19H19N2O4S/c1-20-15-8-7-14(26(4,22)23)11-16(15)21(2)19(20)18-9-12-5-6-13(24-3)10-17(12)25-18/h5-11H,1-4H3/q+1 CH$LINK: CAS 95078-19-6 CH$LINK: INCHIKEY NGWGVNKWZALWFL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015486.txt b/BAFG/MSBNK-BAFG-CSL23111015486.txt index 7c078155979..0c49e05f66f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015486.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015486.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=CC(OC(C2=[N+](C)C(C=C(S(=O)(C)=O)C=C3)=C3N2C)=C4)=C4C=C1 CH$IUPAC: InChI=1S/C19H19N2O4S/c1-20-15-8-7-14(26(4,22)23)11-16(15)21(2)19(20)18-9-12-5-6-13(24-3)10-17(12)25-18/h5-11H,1-4H3/q+1 CH$LINK: CAS 95078-19-6 CH$LINK: INCHIKEY NGWGVNKWZALWFL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015487.txt b/BAFG/MSBNK-BAFG-CSL23111015487.txt index ecfc26f275d..7183be80f3c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015487.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015487.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=CC(OC(C2=[N+](C)C(C=C(S(=O)(C)=O)C=C3)=C3N2C)=C4)=C4C=C1 CH$IUPAC: InChI=1S/C19H19N2O4S/c1-20-15-8-7-14(26(4,22)23)11-16(15)21(2)19(20)18-9-12-5-6-13(24-3)10-17(12)25-18/h5-11H,1-4H3/q+1 CH$LINK: CAS 95078-19-6 CH$LINK: INCHIKEY NGWGVNKWZALWFL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015488.txt b/BAFG/MSBNK-BAFG-CSL23111015488.txt index e83da7ff4bd..81fba7f12aa 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015488.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015488.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=CC(OC(C2=[N+](C)C(C=C(S(=O)(C)=O)C=C3)=C3N2C)=C4)=C4C=C1 CH$IUPAC: InChI=1S/C19H19N2O4S/c1-20-15-8-7-14(26(4,22)23)11-16(15)21(2)19(20)18-9-12-5-6-13(24-3)10-17(12)25-18/h5-11H,1-4H3/q+1 CH$LINK: CAS 95078-19-6 CH$LINK: INCHIKEY NGWGVNKWZALWFL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015489.txt b/BAFG/MSBNK-BAFG-CSL23111015489.txt index cd9111972b0..e257fdc6ec1 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015489.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015489.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=CC(OC(C2=[N+](C)C(C=C(S(=O)(C)=O)C=C3)=C3N2C)=C4)=C4C=C1 CH$IUPAC: InChI=1S/C19H19N2O4S/c1-20-15-8-7-14(26(4,22)23)11-16(15)21(2)19(20)18-9-12-5-6-13(24-3)10-17(12)25-18/h5-11H,1-4H3/q+1 CH$LINK: CAS 95078-19-6 CH$LINK: INCHIKEY NGWGVNKWZALWFL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015490.txt b/BAFG/MSBNK-BAFG-CSL23111015490.txt index 1a833c3b7b6..6205028c011 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015490.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015490.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCC[N+](C)(C)CCCCCCCC CH$IUPAC: InChI=1S/C18H40N/c1-5-7-9-11-13-15-17-19(3,4)18-16-14-12-10-8-6-2/h5-18H2,1-4H3/q+1 CH$LINK: CAS 20256-55-7 CH$LINK: INCHIKEY MELGLHXCBHKVJG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015491.txt b/BAFG/MSBNK-BAFG-CSL23111015491.txt index bc0f1b07a71..f66d735c12c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015491.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015491.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCC[N+](C)(C)CCCCCCCC CH$IUPAC: InChI=1S/C18H40N/c1-5-7-9-11-13-15-17-19(3,4)18-16-14-12-10-8-6-2/h5-18H2,1-4H3/q+1 CH$LINK: CAS 20256-55-7 CH$LINK: INCHIKEY MELGLHXCBHKVJG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015492.txt b/BAFG/MSBNK-BAFG-CSL23111015492.txt index 588a4778c8c..b495b3170e8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015492.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015492.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCC[N+](C)(C)CCCCCCCC CH$IUPAC: InChI=1S/C18H40N/c1-5-7-9-11-13-15-17-19(3,4)18-16-14-12-10-8-6-2/h5-18H2,1-4H3/q+1 CH$LINK: CAS 20256-55-7 CH$LINK: INCHIKEY MELGLHXCBHKVJG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015493.txt b/BAFG/MSBNK-BAFG-CSL23111015493.txt index c63d2989c4c..f4ca22542b5 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015493.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015493.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCC[N+](C)(C)CCCCCCCC CH$IUPAC: InChI=1S/C18H40N/c1-5-7-9-11-13-15-17-19(3,4)18-16-14-12-10-8-6-2/h5-18H2,1-4H3/q+1 CH$LINK: CAS 20256-55-7 CH$LINK: INCHIKEY MELGLHXCBHKVJG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015494.txt b/BAFG/MSBNK-BAFG-CSL23111015494.txt index 0893e03a2b0..9001c5404c3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015494.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015494.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCC[N+](C)(C)CCCCCCCC CH$IUPAC: InChI=1S/C18H40N/c1-5-7-9-11-13-15-17-19(3,4)18-16-14-12-10-8-6-2/h5-18H2,1-4H3/q+1 CH$LINK: CAS 20256-55-7 CH$LINK: INCHIKEY MELGLHXCBHKVJG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015495.txt b/BAFG/MSBNK-BAFG-CSL23111015495.txt index 4f7c1a27ed8..7d0d4b1bf52 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015495.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015495.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCC[N+](C)(C)CCCCCCCC CH$IUPAC: InChI=1S/C18H40N/c1-5-7-9-11-13-15-17-19(3,4)18-16-14-12-10-8-6-2/h5-18H2,1-4H3/q+1 CH$LINK: CAS 20256-55-7 CH$LINK: INCHIKEY MELGLHXCBHKVJG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015496.txt b/BAFG/MSBNK-BAFG-CSL23111015496.txt index 9394410aa7b..ccbf02d4831 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015496.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015496.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCC[N+](C)(C)CCCCCCCC CH$IUPAC: InChI=1S/C18H40N/c1-5-7-9-11-13-15-17-19(3,4)18-16-14-12-10-8-6-2/h5-18H2,1-4H3/q+1 CH$LINK: CAS 20256-55-7 CH$LINK: INCHIKEY MELGLHXCBHKVJG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015497.txt b/BAFG/MSBNK-BAFG-CSL23111015497.txt index df41d1582e0..03937e7ce47 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015497.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015497.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCC[N+](C)(C)CCCCCCCC CH$IUPAC: InChI=1S/C18H40N/c1-5-7-9-11-13-15-17-19(3,4)18-16-14-12-10-8-6-2/h5-18H2,1-4H3/q+1 CH$LINK: CAS 20256-55-7 CH$LINK: INCHIKEY MELGLHXCBHKVJG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015498.txt b/BAFG/MSBNK-BAFG-CSL23111015498.txt index 24fc0edb796..27ffbc665a6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015498.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015498.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCC[N+](C)(C)CCCCCCCC CH$IUPAC: InChI=1S/C18H40N/c1-5-7-9-11-13-15-17-19(3,4)18-16-14-12-10-8-6-2/h5-18H2,1-4H3/q+1 CH$LINK: CAS 20256-55-7 CH$LINK: INCHIKEY MELGLHXCBHKVJG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015499.txt b/BAFG/MSBNK-BAFG-CSL23111015499.txt index 94ad24a599d..e7e98c65ed4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015499.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015499.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCC[N+](C)(C)CCCCCCCC CH$IUPAC: InChI=1S/C18H40N/c1-5-7-9-11-13-15-17-19(3,4)18-16-14-12-10-8-6-2/h5-18H2,1-4H3/q+1 CH$LINK: CAS 20256-55-7 CH$LINK: INCHIKEY MELGLHXCBHKVJG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015500.txt b/BAFG/MSBNK-BAFG-CSL23111015500.txt index 1c123701328..495db4b018c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015500.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015500.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCC[N+](C)(C)CCCCCCCC CH$IUPAC: InChI=1S/C18H40N/c1-5-7-9-11-13-15-17-19(3,4)18-16-14-12-10-8-6-2/h5-18H2,1-4H3/q+1 CH$LINK: CAS 20256-55-7 CH$LINK: INCHIKEY MELGLHXCBHKVJG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015501.txt b/BAFG/MSBNK-BAFG-CSL23111015501.txt index 2223d052117..d878c12a59b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015501.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015501.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCC[N+](C)(C)CCCCCCCC CH$IUPAC: InChI=1S/C18H40N/c1-5-7-9-11-13-15-17-19(3,4)18-16-14-12-10-8-6-2/h5-18H2,1-4H3/q+1 CH$LINK: CAS 20256-55-7 CH$LINK: INCHIKEY MELGLHXCBHKVJG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015502.txt b/BAFG/MSBNK-BAFG-CSL23111015502.txt index 67e546f00bf..60778eb58be 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015502.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015502.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCC[N+](C)(C)CCCCCCCC CH$IUPAC: InChI=1S/C18H40N/c1-5-7-9-11-13-15-17-19(3,4)18-16-14-12-10-8-6-2/h5-18H2,1-4H3/q+1 CH$LINK: CAS 20256-55-7 CH$LINK: INCHIKEY MELGLHXCBHKVJG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015503.txt b/BAFG/MSBNK-BAFG-CSL23111015503.txt index 29982a43003..7874bae5d7e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015503.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015503.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCC[N+](C)(C)CCCCCCCC CH$IUPAC: InChI=1S/C18H40N/c1-5-7-9-11-13-15-17-19(3,4)18-16-14-12-10-8-6-2/h5-18H2,1-4H3/q+1 CH$LINK: CAS 20256-55-7 CH$LINK: INCHIKEY MELGLHXCBHKVJG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015504.txt b/BAFG/MSBNK-BAFG-CSL23111015504.txt index f0771afa22a..4e33bf576a1 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015504.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015504.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCC[N+](C)(C)CCCCCCCC CH$IUPAC: InChI=1S/C18H40N/c1-5-7-9-11-13-15-17-19(3,4)18-16-14-12-10-8-6-2/h5-18H2,1-4H3/q+1 CH$LINK: CAS 20256-55-7 CH$LINK: INCHIKEY MELGLHXCBHKVJG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015505.txt b/BAFG/MSBNK-BAFG-CSL23111015505.txt index 8f383e0b385..a106e2e0796 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015505.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015505.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCC[N+](C)(C)CCCCCCCC CH$IUPAC: InChI=1S/C18H40N/c1-5-7-9-11-13-15-17-19(3,4)18-16-14-12-10-8-6-2/h5-18H2,1-4H3/q+1 CH$LINK: CAS 20256-55-7 CH$LINK: INCHIKEY MELGLHXCBHKVJG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015506.txt b/BAFG/MSBNK-BAFG-CSL23111015506.txt index 0e249be7e22..03afc92c16c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015506.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015506.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCC=CCCCCCCCC[N+](C)(C)C CH$IUPAC: InChI=1S/C21H44N/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(2,3)4/h12-13H,5-11,14-21H2,1-4H3/q+1 CH$LINK: CAS 48074-73-3 CH$LINK: INCHIKEY QYWVQMLYIXYLRE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015507.txt b/BAFG/MSBNK-BAFG-CSL23111015507.txt index cc5fdaeb10e..81c987bfa3d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015507.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015507.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCC=CCCCCCCCC[N+](C)(C)C CH$IUPAC: InChI=1S/C21H44N/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(2,3)4/h12-13H,5-11,14-21H2,1-4H3/q+1 CH$LINK: CAS 48074-73-3 CH$LINK: INCHIKEY QYWVQMLYIXYLRE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015508.txt b/BAFG/MSBNK-BAFG-CSL23111015508.txt index ea2c950996d..67b45f569a1 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015508.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015508.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCC=CCCCCCCCC[N+](C)(C)C CH$IUPAC: InChI=1S/C21H44N/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(2,3)4/h12-13H,5-11,14-21H2,1-4H3/q+1 CH$LINK: CAS 48074-73-3 CH$LINK: INCHIKEY QYWVQMLYIXYLRE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015509.txt b/BAFG/MSBNK-BAFG-CSL23111015509.txt index d4cef8d9e75..f71dc53791b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015509.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015509.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCC=CCCCCCCCC[N+](C)(C)C CH$IUPAC: InChI=1S/C21H44N/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(2,3)4/h12-13H,5-11,14-21H2,1-4H3/q+1 CH$LINK: CAS 48074-73-3 CH$LINK: INCHIKEY QYWVQMLYIXYLRE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015510.txt b/BAFG/MSBNK-BAFG-CSL23111015510.txt index d0fe504a0b3..195ae8d7b5e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015510.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015510.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCC=CCCCCCCCC[N+](C)(C)C CH$IUPAC: InChI=1S/C21H44N/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(2,3)4/h12-13H,5-11,14-21H2,1-4H3/q+1 CH$LINK: CAS 48074-73-3 CH$LINK: INCHIKEY QYWVQMLYIXYLRE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015511.txt b/BAFG/MSBNK-BAFG-CSL23111015511.txt index 23cae23dfe7..c1923662522 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015511.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015511.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCC=CCCCCCCCC[N+](C)(C)C CH$IUPAC: InChI=1S/C21H44N/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(2,3)4/h12-13H,5-11,14-21H2,1-4H3/q+1 CH$LINK: CAS 48074-73-3 CH$LINK: INCHIKEY QYWVQMLYIXYLRE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015512.txt b/BAFG/MSBNK-BAFG-CSL23111015512.txt index 3bc238284c1..5b9ad708881 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015512.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015512.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCC=CCCCCCCCC[N+](C)(C)C CH$IUPAC: InChI=1S/C21H44N/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(2,3)4/h12-13H,5-11,14-21H2,1-4H3/q+1 CH$LINK: CAS 48074-73-3 CH$LINK: INCHIKEY QYWVQMLYIXYLRE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015513.txt b/BAFG/MSBNK-BAFG-CSL23111015513.txt index e3929d4bcd6..0049478895f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015513.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015513.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCC=CCCCCCCCC[N+](C)(C)C CH$IUPAC: InChI=1S/C21H44N/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(2,3)4/h12-13H,5-11,14-21H2,1-4H3/q+1 CH$LINK: CAS 48074-73-3 CH$LINK: INCHIKEY QYWVQMLYIXYLRE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015514.txt b/BAFG/MSBNK-BAFG-CSL23111015514.txt index a7144b0b7f6..50662f55c1a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015514.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015514.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCC=CCCCCCCCC[N+](C)(C)C CH$IUPAC: InChI=1S/C21H44N/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(2,3)4/h12-13H,5-11,14-21H2,1-4H3/q+1 CH$LINK: CAS 48074-73-3 CH$LINK: INCHIKEY QYWVQMLYIXYLRE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015515.txt b/BAFG/MSBNK-BAFG-CSL23111015515.txt index a76271002c3..5ff6a8ab2cf 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015515.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015515.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCC=CCCCCCCCC[N+](C)(C)C CH$IUPAC: InChI=1S/C21H44N/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(2,3)4/h12-13H,5-11,14-21H2,1-4H3/q+1 CH$LINK: CAS 48074-73-3 CH$LINK: INCHIKEY QYWVQMLYIXYLRE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015516.txt b/BAFG/MSBNK-BAFG-CSL23111015516.txt index 66a804ad644..fde917002cd 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015516.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015516.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCC=CCCCCCCCC[N+](C)(C)C CH$IUPAC: InChI=1S/C21H44N/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(2,3)4/h12-13H,5-11,14-21H2,1-4H3/q+1 CH$LINK: CAS 48074-73-3 CH$LINK: INCHIKEY QYWVQMLYIXYLRE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015517.txt b/BAFG/MSBNK-BAFG-CSL23111015517.txt index b509da8fc76..c37d476d294 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015517.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015517.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCC=CCCCCCCCC[N+](C)(C)C CH$IUPAC: InChI=1S/C21H44N/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(2,3)4/h12-13H,5-11,14-21H2,1-4H3/q+1 CH$LINK: CAS 48074-73-3 CH$LINK: INCHIKEY QYWVQMLYIXYLRE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015518.txt b/BAFG/MSBNK-BAFG-CSL23111015518.txt index 63b2409e678..60dac300e57 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015518.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015518.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCC=CCCCCCCCC[N+](C)(C)C CH$IUPAC: InChI=1S/C21H44N/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(2,3)4/h12-13H,5-11,14-21H2,1-4H3/q+1 CH$LINK: CAS 48074-73-3 CH$LINK: INCHIKEY QYWVQMLYIXYLRE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015519.txt b/BAFG/MSBNK-BAFG-CSL23111015519.txt index 531be30639e..a4b44a3e656 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015519.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015519.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCC=CCCCCCCCC[N+](C)(C)C CH$IUPAC: InChI=1S/C21H44N/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(2,3)4/h12-13H,5-11,14-21H2,1-4H3/q+1 CH$LINK: CAS 48074-73-3 CH$LINK: INCHIKEY QYWVQMLYIXYLRE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015520.txt b/BAFG/MSBNK-BAFG-CSL23111015520.txt index 0a81273df6a..6de1f486c6c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015520.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015520.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCC=CCCCCCCCC[N+](C)(C)C CH$IUPAC: InChI=1S/C21H44N/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(2,3)4/h12-13H,5-11,14-21H2,1-4H3/q+1 CH$LINK: CAS 48074-73-3 CH$LINK: INCHIKEY QYWVQMLYIXYLRE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015521.txt b/BAFG/MSBNK-BAFG-CSL23111015521.txt index 0811a0c2242..8f0c09bd37a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015521.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015521.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCC=CCCCCCCCC[N+](C)(C)C CH$IUPAC: InChI=1S/C21H44N/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(2,3)4/h12-13H,5-11,14-21H2,1-4H3/q+1 CH$LINK: CAS 48074-73-3 CH$LINK: INCHIKEY QYWVQMLYIXYLRE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015522.txt b/BAFG/MSBNK-BAFG-CSL23111015522.txt index 66e135b57ab..fd63e4f22d4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015522.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015522.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCCCCCCCCCC[N+](C)(C)C CH$IUPAC: InChI=1S/C23H50N/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(2,3)4/h5-23H2,1-4H3/q+1 CH$LINK: CAS 7342-61-2 CH$LINK: INCHIKEY IVYJQUYTOJAORN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015523.txt b/BAFG/MSBNK-BAFG-CSL23111015523.txt index 5069f65233e..b7f43c0b3bf 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015523.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015523.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCCCCCCCCCC[N+](C)(C)C CH$IUPAC: InChI=1S/C23H50N/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(2,3)4/h5-23H2,1-4H3/q+1 CH$LINK: CAS 7342-61-2 CH$LINK: INCHIKEY IVYJQUYTOJAORN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015524.txt b/BAFG/MSBNK-BAFG-CSL23111015524.txt index f12af00032a..dc7e075d105 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015524.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015524.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCCCCCCCCCC[N+](C)(C)C CH$IUPAC: InChI=1S/C23H50N/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(2,3)4/h5-23H2,1-4H3/q+1 CH$LINK: CAS 7342-61-2 CH$LINK: INCHIKEY IVYJQUYTOJAORN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015525.txt b/BAFG/MSBNK-BAFG-CSL23111015525.txt index 9502c36b950..f862b942436 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015525.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015525.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCCCCCCCCCC[N+](C)(C)C CH$IUPAC: InChI=1S/C23H50N/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(2,3)4/h5-23H2,1-4H3/q+1 CH$LINK: CAS 7342-61-2 CH$LINK: INCHIKEY IVYJQUYTOJAORN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015526.txt b/BAFG/MSBNK-BAFG-CSL23111015526.txt index ad24650f120..2f822c12e48 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015526.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015526.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCCCCCCCCCC[N+](C)(C)C CH$IUPAC: InChI=1S/C23H50N/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(2,3)4/h5-23H2,1-4H3/q+1 CH$LINK: CAS 7342-61-2 CH$LINK: INCHIKEY IVYJQUYTOJAORN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015527.txt b/BAFG/MSBNK-BAFG-CSL23111015527.txt index 4b1686e4f69..4c3ca4917db 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015527.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015527.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCCCCCCCCCC[N+](C)(C)C CH$IUPAC: InChI=1S/C23H50N/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(2,3)4/h5-23H2,1-4H3/q+1 CH$LINK: CAS 7342-61-2 CH$LINK: INCHIKEY IVYJQUYTOJAORN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015528.txt b/BAFG/MSBNK-BAFG-CSL23111015528.txt index 81b041b7501..92fd97d0e5f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015528.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015528.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCCCCCCCCCC[N+](C)(C)C CH$IUPAC: InChI=1S/C23H50N/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(2,3)4/h5-23H2,1-4H3/q+1 CH$LINK: CAS 7342-61-2 CH$LINK: INCHIKEY IVYJQUYTOJAORN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015529.txt b/BAFG/MSBNK-BAFG-CSL23111015529.txt index 131ffb59151..b850c9208aa 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015529.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015529.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCCCCCCCCCC[N+](C)(C)C CH$IUPAC: InChI=1S/C23H50N/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(2,3)4/h5-23H2,1-4H3/q+1 CH$LINK: CAS 7342-61-2 CH$LINK: INCHIKEY IVYJQUYTOJAORN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015530.txt b/BAFG/MSBNK-BAFG-CSL23111015530.txt index 5206b6bbfc8..c2cd9da8673 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015530.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015530.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCCCCCCCCCC[N+](C)(C)C CH$IUPAC: InChI=1S/C23H50N/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(2,3)4/h5-23H2,1-4H3/q+1 CH$LINK: CAS 7342-61-2 CH$LINK: INCHIKEY IVYJQUYTOJAORN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015531.txt b/BAFG/MSBNK-BAFG-CSL23111015531.txt index 5b6219a32b4..0134a358bef 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015531.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015531.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCCCCCCCCCC[N+](C)(C)C CH$IUPAC: InChI=1S/C23H50N/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(2,3)4/h5-23H2,1-4H3/q+1 CH$LINK: CAS 7342-61-2 CH$LINK: INCHIKEY IVYJQUYTOJAORN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015532.txt b/BAFG/MSBNK-BAFG-CSL23111015532.txt index 9c2dcbdc91a..132cf707dac 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015532.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015532.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCCCCCCCCCC[N+](C)(C)C CH$IUPAC: InChI=1S/C23H50N/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(2,3)4/h5-23H2,1-4H3/q+1 CH$LINK: CAS 7342-61-2 CH$LINK: INCHIKEY IVYJQUYTOJAORN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015533.txt b/BAFG/MSBNK-BAFG-CSL23111015533.txt index d04e98fd16c..ff55e4359ed 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015533.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015533.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCCCCCCCCCC[N+](C)(C)C CH$IUPAC: InChI=1S/C23H50N/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(2,3)4/h5-23H2,1-4H3/q+1 CH$LINK: CAS 7342-61-2 CH$LINK: INCHIKEY IVYJQUYTOJAORN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015534.txt b/BAFG/MSBNK-BAFG-CSL23111015534.txt index 3f1020ad207..5572fe54d23 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015534.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015534.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCCCCCCCCCC[N+](C)(C)C CH$IUPAC: InChI=1S/C23H50N/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(2,3)4/h5-23H2,1-4H3/q+1 CH$LINK: CAS 7342-61-2 CH$LINK: INCHIKEY IVYJQUYTOJAORN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015535.txt b/BAFG/MSBNK-BAFG-CSL23111015535.txt index 7903269e2e3..8fb20ce3460 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015535.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015535.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCCCCCCCCCC[N+](C)(C)C CH$IUPAC: InChI=1S/C23H50N/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(2,3)4/h5-23H2,1-4H3/q+1 CH$LINK: CAS 7342-61-2 CH$LINK: INCHIKEY IVYJQUYTOJAORN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015536.txt b/BAFG/MSBNK-BAFG-CSL23111015536.txt index 6ff2a60a5a0..a397a9894dd 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015536.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015536.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCCCCCCCCCC[N+](C)(C)C CH$IUPAC: InChI=1S/C23H50N/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(2,3)4/h5-23H2,1-4H3/q+1 CH$LINK: CAS 7342-61-2 CH$LINK: INCHIKEY IVYJQUYTOJAORN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015537.txt b/BAFG/MSBNK-BAFG-CSL23111015537.txt index d3bdbe7e4ea..e293869679c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015537.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015537.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCCCCCCCCCC[N+](C)(C)C CH$IUPAC: InChI=1S/C23H50N/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(2,3)4/h5-23H2,1-4H3/q+1 CH$LINK: CAS 7342-61-2 CH$LINK: INCHIKEY IVYJQUYTOJAORN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015538.txt b/BAFG/MSBNK-BAFG-CSL23111015538.txt index ec33c471094..d8c2270ff80 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015538.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015538.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=C)[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C22H22OP/c1-3-23-19(2)24(20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22/h4-18H,2-3H2,1H3/q+1 CH$LINK: CAS 55552-25-5 CH$LINK: INCHIKEY JIZMJWKMHIWDGU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015539.txt b/BAFG/MSBNK-BAFG-CSL23111015539.txt index 0c4cb5d455d..f7a6dff1b1e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015539.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015539.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=C)[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C22H22OP/c1-3-23-19(2)24(20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22/h4-18H,2-3H2,1H3/q+1 CH$LINK: CAS 55552-25-5 CH$LINK: INCHIKEY JIZMJWKMHIWDGU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015540.txt b/BAFG/MSBNK-BAFG-CSL23111015540.txt index 6d20c795beb..ab3f84d3124 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015540.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015540.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=C)[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C22H22OP/c1-3-23-19(2)24(20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22/h4-18H,2-3H2,1H3/q+1 CH$LINK: CAS 55552-25-5 CH$LINK: INCHIKEY JIZMJWKMHIWDGU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015541.txt b/BAFG/MSBNK-BAFG-CSL23111015541.txt index 94f6b058de8..d4ca716a2c2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015541.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015541.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=C)[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C22H22OP/c1-3-23-19(2)24(20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22/h4-18H,2-3H2,1H3/q+1 CH$LINK: CAS 55552-25-5 CH$LINK: INCHIKEY JIZMJWKMHIWDGU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015542.txt b/BAFG/MSBNK-BAFG-CSL23111015542.txt index 657045a0753..48ee864e4a6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015542.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015542.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=C)[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C22H22OP/c1-3-23-19(2)24(20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22/h4-18H,2-3H2,1H3/q+1 CH$LINK: CAS 55552-25-5 CH$LINK: INCHIKEY JIZMJWKMHIWDGU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015543.txt b/BAFG/MSBNK-BAFG-CSL23111015543.txt index 4f06bc351b9..7d0be5ff3aa 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015543.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015543.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=C)[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C22H22OP/c1-3-23-19(2)24(20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22/h4-18H,2-3H2,1H3/q+1 CH$LINK: CAS 55552-25-5 CH$LINK: INCHIKEY JIZMJWKMHIWDGU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015544.txt b/BAFG/MSBNK-BAFG-CSL23111015544.txt index d0443461c2e..5110fda63a5 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015544.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015544.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=C)[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C22H22OP/c1-3-23-19(2)24(20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22/h4-18H,2-3H2,1H3/q+1 CH$LINK: CAS 55552-25-5 CH$LINK: INCHIKEY JIZMJWKMHIWDGU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015545.txt b/BAFG/MSBNK-BAFG-CSL23111015545.txt index edf248b88a0..22d1a743174 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015545.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015545.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=C)[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C22H22OP/c1-3-23-19(2)24(20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22/h4-18H,2-3H2,1H3/q+1 CH$LINK: CAS 55552-25-5 CH$LINK: INCHIKEY JIZMJWKMHIWDGU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015546.txt b/BAFG/MSBNK-BAFG-CSL23111015546.txt index c20d17ca5fa..cc499a48ec0 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015546.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015546.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=C)[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C22H22OP/c1-3-23-19(2)24(20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22/h4-18H,2-3H2,1H3/q+1 CH$LINK: CAS 55552-25-5 CH$LINK: INCHIKEY JIZMJWKMHIWDGU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015547.txt b/BAFG/MSBNK-BAFG-CSL23111015547.txt index 1d05ebe33d5..40419eb8b86 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015547.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015547.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=C)[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C22H22OP/c1-3-23-19(2)24(20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22/h4-18H,2-3H2,1H3/q+1 CH$LINK: CAS 55552-25-5 CH$LINK: INCHIKEY JIZMJWKMHIWDGU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015548.txt b/BAFG/MSBNK-BAFG-CSL23111015548.txt index cce1380a44f..45198883ef3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015548.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015548.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=C)[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C22H22OP/c1-3-23-19(2)24(20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22/h4-18H,2-3H2,1H3/q+1 CH$LINK: CAS 55552-25-5 CH$LINK: INCHIKEY JIZMJWKMHIWDGU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015549.txt b/BAFG/MSBNK-BAFG-CSL23111015549.txt index a4d80623e90..d1915bda817 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015549.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015549.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=C)[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C22H22OP/c1-3-23-19(2)24(20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22/h4-18H,2-3H2,1H3/q+1 CH$LINK: CAS 55552-25-5 CH$LINK: INCHIKEY JIZMJWKMHIWDGU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015550.txt b/BAFG/MSBNK-BAFG-CSL23111015550.txt index ba4b575970d..9ccd9423b10 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015550.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015550.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=C)[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C22H22OP/c1-3-23-19(2)24(20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22/h4-18H,2-3H2,1H3/q+1 CH$LINK: CAS 55552-25-5 CH$LINK: INCHIKEY JIZMJWKMHIWDGU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015551.txt b/BAFG/MSBNK-BAFG-CSL23111015551.txt index 95f5a6b09df..77feb924d9f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015551.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015551.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=C)[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C22H22OP/c1-3-23-19(2)24(20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22/h4-18H,2-3H2,1H3/q+1 CH$LINK: CAS 55552-25-5 CH$LINK: INCHIKEY JIZMJWKMHIWDGU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015552.txt b/BAFG/MSBNK-BAFG-CSL23111015552.txt index 1f578ac2dd2..d0293226803 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015552.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015552.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=C)[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C22H22OP/c1-3-23-19(2)24(20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22/h4-18H,2-3H2,1H3/q+1 CH$LINK: CAS 55552-25-5 CH$LINK: INCHIKEY JIZMJWKMHIWDGU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015553.txt b/BAFG/MSBNK-BAFG-CSL23111015553.txt index 38cc2e04c37..e3d121dbd69 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015553.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015553.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=C)[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C22H22OP/c1-3-23-19(2)24(20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22/h4-18H,2-3H2,1H3/q+1 CH$LINK: CAS 55552-25-5 CH$LINK: INCHIKEY JIZMJWKMHIWDGU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015554.txt b/BAFG/MSBNK-BAFG-CSL23111015554.txt index 0800cad179e..2215fd23266 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015554.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015554.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(C2=CC=CC=C2[N+](=C1C=NN(C)C3=CC=C(C=C3)OC)C)C CH$IUPAC: InChI=1S/C20H24N3O/c1-20(2)17-8-6-7-9-18(17)22(3)19(20)14-21-23(4)15-10-12-16(24-5)13-11-15/h6-14H,1-5H3/q+1 CH$LINK: CAS 54060-92-3 CH$LINK: INCHIKEY VRAOBFWNUBUCRN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000211; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015555.txt b/BAFG/MSBNK-BAFG-CSL23111015555.txt index 6001917159a..1d3a9f32f8e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015555.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015555.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(C2=CC=CC=C2[N+](=C1C=NN(C)C3=CC=C(C=C3)OC)C)C CH$IUPAC: InChI=1S/C20H24N3O/c1-20(2)17-8-6-7-9-18(17)22(3)19(20)14-21-23(4)15-10-12-16(24-5)13-11-15/h6-14H,1-5H3/q+1 CH$LINK: CAS 54060-92-3 CH$LINK: INCHIKEY VRAOBFWNUBUCRN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000211; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015556.txt b/BAFG/MSBNK-BAFG-CSL23111015556.txt index e4efbab013c..ca84581eab1 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015556.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015556.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(C2=CC=CC=C2[N+](=C1C=NN(C)C3=CC=C(C=C3)OC)C)C CH$IUPAC: InChI=1S/C20H24N3O/c1-20(2)17-8-6-7-9-18(17)22(3)19(20)14-21-23(4)15-10-12-16(24-5)13-11-15/h6-14H,1-5H3/q+1 CH$LINK: CAS 54060-92-3 CH$LINK: INCHIKEY VRAOBFWNUBUCRN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000211; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015557.txt b/BAFG/MSBNK-BAFG-CSL23111015557.txt index e17c4086a2a..11a837ec341 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015557.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015557.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(C2=CC=CC=C2[N+](=C1C=NN(C)C3=CC=C(C=C3)OC)C)C CH$IUPAC: InChI=1S/C20H24N3O/c1-20(2)17-8-6-7-9-18(17)22(3)19(20)14-21-23(4)15-10-12-16(24-5)13-11-15/h6-14H,1-5H3/q+1 CH$LINK: CAS 54060-92-3 CH$LINK: INCHIKEY VRAOBFWNUBUCRN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000211; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015558.txt b/BAFG/MSBNK-BAFG-CSL23111015558.txt index 0160abbd4e3..d9c743b3800 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015558.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015558.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(C2=CC=CC=C2[N+](=C1C=NN(C)C3=CC=C(C=C3)OC)C)C CH$IUPAC: InChI=1S/C20H24N3O/c1-20(2)17-8-6-7-9-18(17)22(3)19(20)14-21-23(4)15-10-12-16(24-5)13-11-15/h6-14H,1-5H3/q+1 CH$LINK: CAS 54060-92-3 CH$LINK: INCHIKEY VRAOBFWNUBUCRN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000211; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015559.txt b/BAFG/MSBNK-BAFG-CSL23111015559.txt index 2a58f2b3122..8b76fed624a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015559.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015559.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(C2=CC=CC=C2[N+](=C1C=NN(C)C3=CC=C(C=C3)OC)C)C CH$IUPAC: InChI=1S/C20H24N3O/c1-20(2)17-8-6-7-9-18(17)22(3)19(20)14-21-23(4)15-10-12-16(24-5)13-11-15/h6-14H,1-5H3/q+1 CH$LINK: CAS 54060-92-3 CH$LINK: INCHIKEY VRAOBFWNUBUCRN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000211; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015560.txt b/BAFG/MSBNK-BAFG-CSL23111015560.txt index fbc78a74b8c..6aa23eb84a6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015560.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015560.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(C2=CC=CC=C2[N+](=C1C=NN(C)C3=CC=C(C=C3)OC)C)C CH$IUPAC: InChI=1S/C20H24N3O/c1-20(2)17-8-6-7-9-18(17)22(3)19(20)14-21-23(4)15-10-12-16(24-5)13-11-15/h6-14H,1-5H3/q+1 CH$LINK: CAS 54060-92-3 CH$LINK: INCHIKEY VRAOBFWNUBUCRN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000211; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015561.txt b/BAFG/MSBNK-BAFG-CSL23111015561.txt index e782a8c358a..c001ed9768c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015561.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015561.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(C2=CC=CC=C2[N+](=C1C=NN(C)C3=CC=C(C=C3)OC)C)C CH$IUPAC: InChI=1S/C20H24N3O/c1-20(2)17-8-6-7-9-18(17)22(3)19(20)14-21-23(4)15-10-12-16(24-5)13-11-15/h6-14H,1-5H3/q+1 CH$LINK: CAS 54060-92-3 CH$LINK: INCHIKEY VRAOBFWNUBUCRN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000211; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015562.txt b/BAFG/MSBNK-BAFG-CSL23111015562.txt index dbfd8c4a956..e5f2405e8d0 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015562.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015562.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(C2=CC=CC=C2[N+](=C1C=NN(C)C3=CC=C(C=C3)OC)C)C CH$IUPAC: InChI=1S/C20H24N3O/c1-20(2)17-8-6-7-9-18(17)22(3)19(20)14-21-23(4)15-10-12-16(24-5)13-11-15/h6-14H,1-5H3/q+1 CH$LINK: CAS 54060-92-3 CH$LINK: INCHIKEY VRAOBFWNUBUCRN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000211; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015563.txt b/BAFG/MSBNK-BAFG-CSL23111015563.txt index 156af6897e8..0b07a376bfb 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015563.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015563.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(C2=CC=CC=C2[N+](=C1C=NN(C)C3=CC=C(C=C3)OC)C)C CH$IUPAC: InChI=1S/C20H24N3O/c1-20(2)17-8-6-7-9-18(17)22(3)19(20)14-21-23(4)15-10-12-16(24-5)13-11-15/h6-14H,1-5H3/q+1 CH$LINK: CAS 54060-92-3 CH$LINK: INCHIKEY VRAOBFWNUBUCRN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000211; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015564.txt b/BAFG/MSBNK-BAFG-CSL23111015564.txt index 38b8b5d095d..33151bca4c2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015564.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015564.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(C2=CC=CC=C2[N+](=C1C=NN(C)C3=CC=C(C=C3)OC)C)C CH$IUPAC: InChI=1S/C20H24N3O/c1-20(2)17-8-6-7-9-18(17)22(3)19(20)14-21-23(4)15-10-12-16(24-5)13-11-15/h6-14H,1-5H3/q+1 CH$LINK: CAS 54060-92-3 CH$LINK: INCHIKEY VRAOBFWNUBUCRN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000211; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015565.txt b/BAFG/MSBNK-BAFG-CSL23111015565.txt index d3de60ba4b9..0b02b927d60 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015565.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015565.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(C2=CC=CC=C2[N+](=C1C=NN(C)C3=CC=C(C=C3)OC)C)C CH$IUPAC: InChI=1S/C20H24N3O/c1-20(2)17-8-6-7-9-18(17)22(3)19(20)14-21-23(4)15-10-12-16(24-5)13-11-15/h6-14H,1-5H3/q+1 CH$LINK: CAS 54060-92-3 CH$LINK: INCHIKEY VRAOBFWNUBUCRN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000211; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015566.txt b/BAFG/MSBNK-BAFG-CSL23111015566.txt index 5d14259772f..e080e22cdf1 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015566.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015566.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(C2=CC=CC=C2[N+](=C1C=NN(C)C3=CC=C(C=C3)OC)C)C CH$IUPAC: InChI=1S/C20H24N3O/c1-20(2)17-8-6-7-9-18(17)22(3)19(20)14-21-23(4)15-10-12-16(24-5)13-11-15/h6-14H,1-5H3/q+1 CH$LINK: CAS 54060-92-3 CH$LINK: INCHIKEY VRAOBFWNUBUCRN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000211; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015567.txt b/BAFG/MSBNK-BAFG-CSL23111015567.txt index c065adb9051..7df361d8db4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015567.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015567.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(C2=CC=CC=C2[N+](=C1C=NN(C)C3=CC=C(C=C3)OC)C)C CH$IUPAC: InChI=1S/C20H24N3O/c1-20(2)17-8-6-7-9-18(17)22(3)19(20)14-21-23(4)15-10-12-16(24-5)13-11-15/h6-14H,1-5H3/q+1 CH$LINK: CAS 54060-92-3 CH$LINK: INCHIKEY VRAOBFWNUBUCRN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000211; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015568.txt b/BAFG/MSBNK-BAFG-CSL23111015568.txt index 03c9435a0a4..bf69ca8d1fc 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015568.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015568.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(C2=CC=CC=C2[N+](=C1C=NN(C)C3=CC=C(C=C3)OC)C)C CH$IUPAC: InChI=1S/C20H24N3O/c1-20(2)17-8-6-7-9-18(17)22(3)19(20)14-21-23(4)15-10-12-16(24-5)13-11-15/h6-14H,1-5H3/q+1 CH$LINK: CAS 54060-92-3 CH$LINK: INCHIKEY VRAOBFWNUBUCRN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000211; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015569.txt b/BAFG/MSBNK-BAFG-CSL23111015569.txt index d18ec0ef93f..3b979ecfff1 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015569.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015569.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(C2=CC=CC=C2[N+](=C1C=NN(C)C3=CC=C(C=C3)OC)C)C CH$IUPAC: InChI=1S/C20H24N3O/c1-20(2)17-8-6-7-9-18(17)22(3)19(20)14-21-23(4)15-10-12-16(24-5)13-11-15/h6-14H,1-5H3/q+1 CH$LINK: CAS 54060-92-3 CH$LINK: INCHIKEY VRAOBFWNUBUCRN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000211; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015570.txt b/BAFG/MSBNK-BAFG-CSL23111015570.txt index d98a700d432..4c0e14aa1dd 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015570.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015570.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(=O)OCCCC[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C24H26O2P/c1-21(25)26-19-11-12-20-27(22-13-5-2-6-14-22,23-15-7-3-8-16-23)24-17-9-4-10-18-24/h2-10,13-18H,11-12,19-20H2,1H3/q+1 CH$LINK: CAS 6191-70-4 CH$LINK: INCHIKEY UGDNEIBQZNPTEF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015571.txt b/BAFG/MSBNK-BAFG-CSL23111015571.txt index bc233d297d2..484d771d59f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015571.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015571.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(=O)OCCCC[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C24H26O2P/c1-21(25)26-19-11-12-20-27(22-13-5-2-6-14-22,23-15-7-3-8-16-23)24-17-9-4-10-18-24/h2-10,13-18H,11-12,19-20H2,1H3/q+1 CH$LINK: CAS 6191-70-4 CH$LINK: INCHIKEY UGDNEIBQZNPTEF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015572.txt b/BAFG/MSBNK-BAFG-CSL23111015572.txt index 55ecf3e1162..c3768187c31 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015572.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015572.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(=O)OCCCC[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C24H26O2P/c1-21(25)26-19-11-12-20-27(22-13-5-2-6-14-22,23-15-7-3-8-16-23)24-17-9-4-10-18-24/h2-10,13-18H,11-12,19-20H2,1H3/q+1 CH$LINK: CAS 6191-70-4 CH$LINK: INCHIKEY UGDNEIBQZNPTEF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015573.txt b/BAFG/MSBNK-BAFG-CSL23111015573.txt index 506d4533077..e0d8d118eb4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015573.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015573.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(=O)OCCCC[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C24H26O2P/c1-21(25)26-19-11-12-20-27(22-13-5-2-6-14-22,23-15-7-3-8-16-23)24-17-9-4-10-18-24/h2-10,13-18H,11-12,19-20H2,1H3/q+1 CH$LINK: CAS 6191-70-4 CH$LINK: INCHIKEY UGDNEIBQZNPTEF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015574.txt b/BAFG/MSBNK-BAFG-CSL23111015574.txt index cc1fb4b5081..ea3b32d1733 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015574.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015574.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(=O)OCCCC[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C24H26O2P/c1-21(25)26-19-11-12-20-27(22-13-5-2-6-14-22,23-15-7-3-8-16-23)24-17-9-4-10-18-24/h2-10,13-18H,11-12,19-20H2,1H3/q+1 CH$LINK: CAS 6191-70-4 CH$LINK: INCHIKEY UGDNEIBQZNPTEF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015575.txt b/BAFG/MSBNK-BAFG-CSL23111015575.txt index 2f553d51885..926b36773df 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015575.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015575.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(=O)OCCCC[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C24H26O2P/c1-21(25)26-19-11-12-20-27(22-13-5-2-6-14-22,23-15-7-3-8-16-23)24-17-9-4-10-18-24/h2-10,13-18H,11-12,19-20H2,1H3/q+1 CH$LINK: CAS 6191-70-4 CH$LINK: INCHIKEY UGDNEIBQZNPTEF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015576.txt b/BAFG/MSBNK-BAFG-CSL23111015576.txt index 6452367cd6b..251b2971136 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015576.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015576.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(=O)OCCCC[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C24H26O2P/c1-21(25)26-19-11-12-20-27(22-13-5-2-6-14-22,23-15-7-3-8-16-23)24-17-9-4-10-18-24/h2-10,13-18H,11-12,19-20H2,1H3/q+1 CH$LINK: CAS 6191-70-4 CH$LINK: INCHIKEY UGDNEIBQZNPTEF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015577.txt b/BAFG/MSBNK-BAFG-CSL23111015577.txt index 5c556f2216a..2f597e9cd57 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015577.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015577.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(=O)OCCCC[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C24H26O2P/c1-21(25)26-19-11-12-20-27(22-13-5-2-6-14-22,23-15-7-3-8-16-23)24-17-9-4-10-18-24/h2-10,13-18H,11-12,19-20H2,1H3/q+1 CH$LINK: CAS 6191-70-4 CH$LINK: INCHIKEY UGDNEIBQZNPTEF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015578.txt b/BAFG/MSBNK-BAFG-CSL23111015578.txt index 38432a10bf1..79869a9caca 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015578.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015578.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(=O)OCCCC[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C24H26O2P/c1-21(25)26-19-11-12-20-27(22-13-5-2-6-14-22,23-15-7-3-8-16-23)24-17-9-4-10-18-24/h2-10,13-18H,11-12,19-20H2,1H3/q+1 CH$LINK: CAS 6191-70-4 CH$LINK: INCHIKEY UGDNEIBQZNPTEF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015579.txt b/BAFG/MSBNK-BAFG-CSL23111015579.txt index d17c541b352..6f43d5e9f6c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015579.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015579.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(=O)OCCCC[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C24H26O2P/c1-21(25)26-19-11-12-20-27(22-13-5-2-6-14-22,23-15-7-3-8-16-23)24-17-9-4-10-18-24/h2-10,13-18H,11-12,19-20H2,1H3/q+1 CH$LINK: CAS 6191-70-4 CH$LINK: INCHIKEY UGDNEIBQZNPTEF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015580.txt b/BAFG/MSBNK-BAFG-CSL23111015580.txt index 19f0d219fa5..4581e523230 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015580.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015580.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(=O)OCCCC[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C24H26O2P/c1-21(25)26-19-11-12-20-27(22-13-5-2-6-14-22,23-15-7-3-8-16-23)24-17-9-4-10-18-24/h2-10,13-18H,11-12,19-20H2,1H3/q+1 CH$LINK: CAS 6191-70-4 CH$LINK: INCHIKEY UGDNEIBQZNPTEF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015581.txt b/BAFG/MSBNK-BAFG-CSL23111015581.txt index fcc07e5829d..f7db6188943 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015581.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015581.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(=O)OCCCC[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C24H26O2P/c1-21(25)26-19-11-12-20-27(22-13-5-2-6-14-22,23-15-7-3-8-16-23)24-17-9-4-10-18-24/h2-10,13-18H,11-12,19-20H2,1H3/q+1 CH$LINK: CAS 6191-70-4 CH$LINK: INCHIKEY UGDNEIBQZNPTEF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015582.txt b/BAFG/MSBNK-BAFG-CSL23111015582.txt index 260b8643e20..d4497a3727f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015582.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015582.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(=O)OCCCC[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C24H26O2P/c1-21(25)26-19-11-12-20-27(22-13-5-2-6-14-22,23-15-7-3-8-16-23)24-17-9-4-10-18-24/h2-10,13-18H,11-12,19-20H2,1H3/q+1 CH$LINK: CAS 6191-70-4 CH$LINK: INCHIKEY UGDNEIBQZNPTEF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015583.txt b/BAFG/MSBNK-BAFG-CSL23111015583.txt index e15d07362b3..555a82e6110 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015583.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015583.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(=O)OCCCC[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C24H26O2P/c1-21(25)26-19-11-12-20-27(22-13-5-2-6-14-22,23-15-7-3-8-16-23)24-17-9-4-10-18-24/h2-10,13-18H,11-12,19-20H2,1H3/q+1 CH$LINK: CAS 6191-70-4 CH$LINK: INCHIKEY UGDNEIBQZNPTEF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015584.txt b/BAFG/MSBNK-BAFG-CSL23111015584.txt index 9d2b76221eb..7dcc7b46db1 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015584.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015584.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(=O)OCCCC[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C24H26O2P/c1-21(25)26-19-11-12-20-27(22-13-5-2-6-14-22,23-15-7-3-8-16-23)24-17-9-4-10-18-24/h2-10,13-18H,11-12,19-20H2,1H3/q+1 CH$LINK: CAS 6191-70-4 CH$LINK: INCHIKEY UGDNEIBQZNPTEF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015585.txt b/BAFG/MSBNK-BAFG-CSL23111015585.txt index ce3fccbdd8a..0613a1b5a06 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015585.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015585.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(=O)OCCCC[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C24H26O2P/c1-21(25)26-19-11-12-20-27(22-13-5-2-6-14-22,23-15-7-3-8-16-23)24-17-9-4-10-18-24/h2-10,13-18H,11-12,19-20H2,1H3/q+1 CH$LINK: CAS 6191-70-4 CH$LINK: INCHIKEY UGDNEIBQZNPTEF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015586.txt b/BAFG/MSBNK-BAFG-CSL23111015586.txt index 2d9b9e53b73..4614a8e03d1 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015586.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015586.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC2=NNN=C2C=C1 CH$IUPAC: InChI=1S/C6H5N3/c1-2-4-6-5(3-1)7-9-8-6/h1-4H,(H,7,8,9) CH$LINK: CAS 95-14-7 CH$LINK: INCHIKEY QRUDEWIWKLJBPS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000315; Organic compounds; Organoheterocyclic compounds; Benzotriazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015587.txt b/BAFG/MSBNK-BAFG-CSL23111015587.txt index 2116c3d389c..3dac8dfde11 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015587.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015587.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC2=NNN=C2C=C1 CH$IUPAC: InChI=1S/C6H5N3/c1-2-4-6-5(3-1)7-9-8-6/h1-4H,(H,7,8,9) CH$LINK: CAS 95-14-7 CH$LINK: INCHIKEY QRUDEWIWKLJBPS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000315; Organic compounds; Organoheterocyclic compounds; Benzotriazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015588.txt b/BAFG/MSBNK-BAFG-CSL23111015588.txt index 731a25759ef..2a8c1c94d5b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015588.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015588.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC2=NNN=C2C=C1 CH$IUPAC: InChI=1S/C6H5N3/c1-2-4-6-5(3-1)7-9-8-6/h1-4H,(H,7,8,9) CH$LINK: CAS 95-14-7 CH$LINK: INCHIKEY QRUDEWIWKLJBPS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000315; Organic compounds; Organoheterocyclic compounds; Benzotriazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015589.txt b/BAFG/MSBNK-BAFG-CSL23111015589.txt index dce3b76160f..e3a78ff3f00 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015589.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015589.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC2=NNN=C2C=C1 CH$IUPAC: InChI=1S/C6H5N3/c1-2-4-6-5(3-1)7-9-8-6/h1-4H,(H,7,8,9) CH$LINK: CAS 95-14-7 CH$LINK: INCHIKEY QRUDEWIWKLJBPS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000315; Organic compounds; Organoheterocyclic compounds; Benzotriazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015590.txt b/BAFG/MSBNK-BAFG-CSL23111015590.txt index 42c8b76369f..4508e3a6199 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015590.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015590.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC2=NNN=C2C=C1 CH$IUPAC: InChI=1S/C6H5N3/c1-2-4-6-5(3-1)7-9-8-6/h1-4H,(H,7,8,9) CH$LINK: CAS 95-14-7 CH$LINK: INCHIKEY QRUDEWIWKLJBPS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000315; Organic compounds; Organoheterocyclic compounds; Benzotriazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015591.txt b/BAFG/MSBNK-BAFG-CSL23111015591.txt index ebaea918661..b9799a89227 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015591.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015591.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC2=NNN=C2C=C1 CH$IUPAC: InChI=1S/C6H5N3/c1-2-4-6-5(3-1)7-9-8-6/h1-4H,(H,7,8,9) CH$LINK: CAS 95-14-7 CH$LINK: INCHIKEY QRUDEWIWKLJBPS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000315; Organic compounds; Organoheterocyclic compounds; Benzotriazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015592.txt b/BAFG/MSBNK-BAFG-CSL23111015592.txt index 68c1a6caebe..9b2b06f3b48 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015592.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015592.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC2=NNN=C2C=C1 CH$IUPAC: InChI=1S/C6H5N3/c1-2-4-6-5(3-1)7-9-8-6/h1-4H,(H,7,8,9) CH$LINK: CAS 95-14-7 CH$LINK: INCHIKEY QRUDEWIWKLJBPS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000315; Organic compounds; Organoheterocyclic compounds; Benzotriazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015593.txt b/BAFG/MSBNK-BAFG-CSL23111015593.txt index 67bf0fa8e90..fd62e8da6cc 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015593.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015593.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC2=NNN=C2C=C1 CH$IUPAC: InChI=1S/C6H5N3/c1-2-4-6-5(3-1)7-9-8-6/h1-4H,(H,7,8,9) CH$LINK: CAS 95-14-7 CH$LINK: INCHIKEY QRUDEWIWKLJBPS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000315; Organic compounds; Organoheterocyclic compounds; Benzotriazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015594.txt b/BAFG/MSBNK-BAFG-CSL23111015594.txt index f05c9d23a29..3d2122452c6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015594.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015594.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC2=NNN=C2C=C1 CH$IUPAC: InChI=1S/C6H5N3/c1-2-4-6-5(3-1)7-9-8-6/h1-4H,(H,7,8,9) CH$LINK: CAS 95-14-7 CH$LINK: INCHIKEY QRUDEWIWKLJBPS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000315; Organic compounds; Organoheterocyclic compounds; Benzotriazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015595.txt b/BAFG/MSBNK-BAFG-CSL23111015595.txt index ca0842b23b5..3b652169ea5 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015595.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015595.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC2=NNN=C2C=C1 CH$IUPAC: InChI=1S/C6H5N3/c1-2-4-6-5(3-1)7-9-8-6/h1-4H,(H,7,8,9) CH$LINK: CAS 95-14-7 CH$LINK: INCHIKEY QRUDEWIWKLJBPS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000315; Organic compounds; Organoheterocyclic compounds; Benzotriazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015596.txt b/BAFG/MSBNK-BAFG-CSL23111015596.txt index 8870953140a..afe89de37a1 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015596.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015596.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC2=NNN=C2C=C1 CH$IUPAC: InChI=1S/C6H5N3/c1-2-4-6-5(3-1)7-9-8-6/h1-4H,(H,7,8,9) CH$LINK: CAS 95-14-7 CH$LINK: INCHIKEY QRUDEWIWKLJBPS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000315; Organic compounds; Organoheterocyclic compounds; Benzotriazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015597.txt b/BAFG/MSBNK-BAFG-CSL23111015597.txt index c95116cf5bc..9c9f7a82f3a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015597.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015597.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CSC(=C1N(C(C)COC)C(=O)CS(=O)(=O)O)C CH$IUPAC: InChI=1S/C12H19NO5S2/c1-8-6-19-10(3)12(8)13(9(2)5-18-4)11(14)7-20(15,16)17/h6,9H,5,7H2,1-4H3,(H,15,16,17) CH$LINK: CAS 205939-58-8 CH$LINK: INCHIKEY YMYKMSAZEZQEER-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004144; Organic compounds; Organoheterocyclic compounds; Heteroaromatic compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015598.txt b/BAFG/MSBNK-BAFG-CSL23111015598.txt index 172305f8a79..9ff070015b8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015598.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015598.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CSC(=C1N(C(C)COC)C(=O)CS(=O)(=O)O)C CH$IUPAC: InChI=1S/C12H19NO5S2/c1-8-6-19-10(3)12(8)13(9(2)5-18-4)11(14)7-20(15,16)17/h6,9H,5,7H2,1-4H3,(H,15,16,17) CH$LINK: CAS 205939-58-8 CH$LINK: INCHIKEY YMYKMSAZEZQEER-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004144; Organic compounds; Organoheterocyclic compounds; Heteroaromatic compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015599.txt b/BAFG/MSBNK-BAFG-CSL23111015599.txt index 18d882a4974..ce05e847241 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015599.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015599.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CSC(=C1N(C(C)COC)C(=O)CS(=O)(=O)O)C CH$IUPAC: InChI=1S/C12H19NO5S2/c1-8-6-19-10(3)12(8)13(9(2)5-18-4)11(14)7-20(15,16)17/h6,9H,5,7H2,1-4H3,(H,15,16,17) CH$LINK: CAS 205939-58-8 CH$LINK: INCHIKEY YMYKMSAZEZQEER-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004144; Organic compounds; Organoheterocyclic compounds; Heteroaromatic compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015600.txt b/BAFG/MSBNK-BAFG-CSL23111015600.txt index 58654dc9c96..b544800ead9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015600.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015600.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CSC(=C1N(C(C)COC)C(=O)CS(=O)(=O)O)C CH$IUPAC: InChI=1S/C12H19NO5S2/c1-8-6-19-10(3)12(8)13(9(2)5-18-4)11(14)7-20(15,16)17/h6,9H,5,7H2,1-4H3,(H,15,16,17) CH$LINK: CAS 205939-58-8 CH$LINK: INCHIKEY YMYKMSAZEZQEER-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004144; Organic compounds; Organoheterocyclic compounds; Heteroaromatic compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015601.txt b/BAFG/MSBNK-BAFG-CSL23111015601.txt index 5145a63b79c..2193e664fd2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015601.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015601.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CSC(=C1N(C(C)COC)C(=O)CS(=O)(=O)O)C CH$IUPAC: InChI=1S/C12H19NO5S2/c1-8-6-19-10(3)12(8)13(9(2)5-18-4)11(14)7-20(15,16)17/h6,9H,5,7H2,1-4H3,(H,15,16,17) CH$LINK: CAS 205939-58-8 CH$LINK: INCHIKEY YMYKMSAZEZQEER-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004144; Organic compounds; Organoheterocyclic compounds; Heteroaromatic compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015602.txt b/BAFG/MSBNK-BAFG-CSL23111015602.txt index c58594a3747..c504955bc38 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015602.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015602.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CSC(=C1N(C(C)COC)C(=O)CS(=O)(=O)O)C CH$IUPAC: InChI=1S/C12H19NO5S2/c1-8-6-19-10(3)12(8)13(9(2)5-18-4)11(14)7-20(15,16)17/h6,9H,5,7H2,1-4H3,(H,15,16,17) CH$LINK: CAS 205939-58-8 CH$LINK: INCHIKEY YMYKMSAZEZQEER-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004144; Organic compounds; Organoheterocyclic compounds; Heteroaromatic compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015603.txt b/BAFG/MSBNK-BAFG-CSL23111015603.txt index f2b9c8d8344..26ac35adc31 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015603.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015603.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CSC(=C1N(C(C)COC)C(=O)CS(=O)(=O)O)C CH$IUPAC: InChI=1S/C12H19NO5S2/c1-8-6-19-10(3)12(8)13(9(2)5-18-4)11(14)7-20(15,16)17/h6,9H,5,7H2,1-4H3,(H,15,16,17) CH$LINK: CAS 205939-58-8 CH$LINK: INCHIKEY YMYKMSAZEZQEER-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004144; Organic compounds; Organoheterocyclic compounds; Heteroaromatic compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015604.txt b/BAFG/MSBNK-BAFG-CSL23111015604.txt index 2a57ecaf49e..f791a291ba4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015604.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015604.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CSC(=C1N(C(C)COC)C(=O)CS(=O)(=O)O)C CH$IUPAC: InChI=1S/C12H19NO5S2/c1-8-6-19-10(3)12(8)13(9(2)5-18-4)11(14)7-20(15,16)17/h6,9H,5,7H2,1-4H3,(H,15,16,17) CH$LINK: CAS 205939-58-8 CH$LINK: INCHIKEY YMYKMSAZEZQEER-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004144; Organic compounds; Organoheterocyclic compounds; Heteroaromatic compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015605.txt b/BAFG/MSBNK-BAFG-CSL23111015605.txt index fd0de9ea2fc..9dc711d2487 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015605.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015605.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CSC(=C1N(C(C)COC)C(=O)CS(=O)(=O)O)C CH$IUPAC: InChI=1S/C12H19NO5S2/c1-8-6-19-10(3)12(8)13(9(2)5-18-4)11(14)7-20(15,16)17/h6,9H,5,7H2,1-4H3,(H,15,16,17) CH$LINK: CAS 205939-58-8 CH$LINK: INCHIKEY YMYKMSAZEZQEER-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004144; Organic compounds; Organoheterocyclic compounds; Heteroaromatic compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015606.txt b/BAFG/MSBNK-BAFG-CSL23111015606.txt index a82f9cc77e5..082d68282d0 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015606.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015606.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CSC(=C1N(C(C)COC)C(=O)CS(=O)(=O)O)C CH$IUPAC: InChI=1S/C12H19NO5S2/c1-8-6-19-10(3)12(8)13(9(2)5-18-4)11(14)7-20(15,16)17/h6,9H,5,7H2,1-4H3,(H,15,16,17) CH$LINK: CAS 205939-58-8 CH$LINK: INCHIKEY YMYKMSAZEZQEER-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004144; Organic compounds; Organoheterocyclic compounds; Heteroaromatic compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015607.txt b/BAFG/MSBNK-BAFG-CSL23111015607.txt index 2e3aea52b53..0c15be3b528 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015607.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015607.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CSC(=C1N(C(C)COC)C(=O)CS(=O)(=O)O)C CH$IUPAC: InChI=1S/C12H19NO5S2/c1-8-6-19-10(3)12(8)13(9(2)5-18-4)11(14)7-20(15,16)17/h6,9H,5,7H2,1-4H3,(H,15,16,17) CH$LINK: CAS 205939-58-8 CH$LINK: INCHIKEY YMYKMSAZEZQEER-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004144; Organic compounds; Organoheterocyclic compounds; Heteroaromatic compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015608.txt b/BAFG/MSBNK-BAFG-CSL23111015608.txt index 79a33308e74..b5999f1ea50 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015608.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015608.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CSC(=C1N(C(C)COC)C(=O)CS(=O)(=O)O)C CH$IUPAC: InChI=1S/C12H19NO5S2/c1-8-6-19-10(3)12(8)13(9(2)5-18-4)11(14)7-20(15,16)17/h6,9H,5,7H2,1-4H3,(H,15,16,17) CH$LINK: CAS 205939-58-8 CH$LINK: INCHIKEY YMYKMSAZEZQEER-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004144; Organic compounds; Organoheterocyclic compounds; Heteroaromatic compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015609.txt b/BAFG/MSBNK-BAFG-CSL23111015609.txt index 264e12fc187..ae7768622a6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015609.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015609.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CSC(=C1N(C(C)COC)C(=O)CS(=O)(=O)O)C CH$IUPAC: InChI=1S/C12H19NO5S2/c1-8-6-19-10(3)12(8)13(9(2)5-18-4)11(14)7-20(15,16)17/h6,9H,5,7H2,1-4H3,(H,15,16,17) CH$LINK: CAS 205939-58-8 CH$LINK: INCHIKEY YMYKMSAZEZQEER-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004144; Organic compounds; Organoheterocyclic compounds; Heteroaromatic compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015610.txt b/BAFG/MSBNK-BAFG-CSL23111015610.txt index fab2192bea2..169ace2c5da 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015610.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015610.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CSC(=C1N(C(C)COC)C(=O)CS(=O)(=O)O)C CH$IUPAC: InChI=1S/C12H19NO5S2/c1-8-6-19-10(3)12(8)13(9(2)5-18-4)11(14)7-20(15,16)17/h6,9H,5,7H2,1-4H3,(H,15,16,17) CH$LINK: CAS 205939-58-8 CH$LINK: INCHIKEY YMYKMSAZEZQEER-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004144; Organic compounds; Organoheterocyclic compounds; Heteroaromatic compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015611.txt b/BAFG/MSBNK-BAFG-CSL23111015611.txt index 85c950f4801..c98e49f3660 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015611.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015611.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CSC(=C1N(C(C)COC)C(=O)CS(=O)(=O)O)C CH$IUPAC: InChI=1S/C12H19NO5S2/c1-8-6-19-10(3)12(8)13(9(2)5-18-4)11(14)7-20(15,16)17/h6,9H,5,7H2,1-4H3,(H,15,16,17) CH$LINK: CAS 205939-58-8 CH$LINK: INCHIKEY YMYKMSAZEZQEER-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004144; Organic compounds; Organoheterocyclic compounds; Heteroaromatic compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015612.txt b/BAFG/MSBNK-BAFG-CSL23111015612.txt index ad870076c68..d2efb75e0d3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015612.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015612.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CSC(=C1N(C(C)COC)C(=O)CS(=O)(=O)O)C CH$IUPAC: InChI=1S/C12H19NO5S2/c1-8-6-19-10(3)12(8)13(9(2)5-18-4)11(14)7-20(15,16)17/h6,9H,5,7H2,1-4H3,(H,15,16,17) CH$LINK: CAS 205939-58-8 CH$LINK: INCHIKEY YMYKMSAZEZQEER-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004144; Organic compounds; Organoheterocyclic compounds; Heteroaromatic compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015613.txt b/BAFG/MSBNK-BAFG-CSL23111015613.txt index a84963ac33a..95dbd1330d8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015613.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015613.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCC CH$IUPAC: InChI=1S/C20H30O4/c1-3-5-7-11-15-23-19(21)17-13-9-10-14-18(17)20(22)24-16-12-8-6-4-2/h9-10,13-14H,3-8,11-12,15-16H2,1-2H3 CH$LINK: CAS 84-75-3 CH$LINK: INCHIKEY KCXZNSGUUQJJTR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015614.txt b/BAFG/MSBNK-BAFG-CSL23111015614.txt index 8df77ba73a7..031f7c069f3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015614.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015614.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCC CH$IUPAC: InChI=1S/C20H30O4/c1-3-5-7-11-15-23-19(21)17-13-9-10-14-18(17)20(22)24-16-12-8-6-4-2/h9-10,13-14H,3-8,11-12,15-16H2,1-2H3 CH$LINK: CAS 84-75-3 CH$LINK: INCHIKEY KCXZNSGUUQJJTR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015615.txt b/BAFG/MSBNK-BAFG-CSL23111015615.txt index 2f682efebf3..76af5b64c9f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015615.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015615.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCC CH$IUPAC: InChI=1S/C20H30O4/c1-3-5-7-11-15-23-19(21)17-13-9-10-14-18(17)20(22)24-16-12-8-6-4-2/h9-10,13-14H,3-8,11-12,15-16H2,1-2H3 CH$LINK: CAS 84-75-3 CH$LINK: INCHIKEY KCXZNSGUUQJJTR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015616.txt b/BAFG/MSBNK-BAFG-CSL23111015616.txt index 83e4b0f6729..5d911f23fc4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015616.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015616.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCC CH$IUPAC: InChI=1S/C20H30O4/c1-3-5-7-11-15-23-19(21)17-13-9-10-14-18(17)20(22)24-16-12-8-6-4-2/h9-10,13-14H,3-8,11-12,15-16H2,1-2H3 CH$LINK: CAS 84-75-3 CH$LINK: INCHIKEY KCXZNSGUUQJJTR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015617.txt b/BAFG/MSBNK-BAFG-CSL23111015617.txt index 05a923d2c64..2bf1c17ba5b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015617.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015617.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCC CH$IUPAC: InChI=1S/C20H30O4/c1-3-5-7-11-15-23-19(21)17-13-9-10-14-18(17)20(22)24-16-12-8-6-4-2/h9-10,13-14H,3-8,11-12,15-16H2,1-2H3 CH$LINK: CAS 84-75-3 CH$LINK: INCHIKEY KCXZNSGUUQJJTR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015618.txt b/BAFG/MSBNK-BAFG-CSL23111015618.txt index 63d5a97b07c..d0d9483af41 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015618.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015618.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCC CH$IUPAC: InChI=1S/C20H30O4/c1-3-5-7-11-15-23-19(21)17-13-9-10-14-18(17)20(22)24-16-12-8-6-4-2/h9-10,13-14H,3-8,11-12,15-16H2,1-2H3 CH$LINK: CAS 84-75-3 CH$LINK: INCHIKEY KCXZNSGUUQJJTR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015619.txt b/BAFG/MSBNK-BAFG-CSL23111015619.txt index 78babe253a2..9b47249504f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015619.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015619.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCC CH$IUPAC: InChI=1S/C20H30O4/c1-3-5-7-11-15-23-19(21)17-13-9-10-14-18(17)20(22)24-16-12-8-6-4-2/h9-10,13-14H,3-8,11-12,15-16H2,1-2H3 CH$LINK: CAS 84-75-3 CH$LINK: INCHIKEY KCXZNSGUUQJJTR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015620.txt b/BAFG/MSBNK-BAFG-CSL23111015620.txt index 6e42d095d59..6c115abc3e9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015620.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015620.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCC CH$IUPAC: InChI=1S/C20H30O4/c1-3-5-7-11-15-23-19(21)17-13-9-10-14-18(17)20(22)24-16-12-8-6-4-2/h9-10,13-14H,3-8,11-12,15-16H2,1-2H3 CH$LINK: CAS 84-75-3 CH$LINK: INCHIKEY KCXZNSGUUQJJTR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015621.txt b/BAFG/MSBNK-BAFG-CSL23111015621.txt index 8fda3ad7a69..e9f7bf07d92 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015621.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015621.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCC CH$IUPAC: InChI=1S/C20H30O4/c1-3-5-7-11-15-23-19(21)17-13-9-10-14-18(17)20(22)24-16-12-8-6-4-2/h9-10,13-14H,3-8,11-12,15-16H2,1-2H3 CH$LINK: CAS 84-75-3 CH$LINK: INCHIKEY KCXZNSGUUQJJTR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015622.txt b/BAFG/MSBNK-BAFG-CSL23111015622.txt index f15224afa22..f35d66f281d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015622.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015622.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCC CH$IUPAC: InChI=1S/C20H30O4/c1-3-5-7-11-15-23-19(21)17-13-9-10-14-18(17)20(22)24-16-12-8-6-4-2/h9-10,13-14H,3-8,11-12,15-16H2,1-2H3 CH$LINK: CAS 84-75-3 CH$LINK: INCHIKEY KCXZNSGUUQJJTR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015623.txt b/BAFG/MSBNK-BAFG-CSL23111015623.txt index de0f090ff02..4a5ac49f952 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015623.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015623.txt @@ -14,6 +14,7 @@ CH$SMILES: O=C(NC1CCCCC1)Nc2ccccc2C CH$IUPAC: InChI=1S/C14H20N2O/c1-11-7-5-6-10-13(11)16-14(17)15-12-8-3-2-4-9-12/h5-7,10,12H,2-4,8-9H2,1H3,(H2,15,16,17) CH$LINK: CAS 108238-76-2 CH$LINK: INCHIKEY JYBQTDHFCBQLHP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015624.txt b/BAFG/MSBNK-BAFG-CSL23111015624.txt index 0ce26e440ef..7be8a5778f6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015624.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015624.txt @@ -14,6 +14,7 @@ CH$SMILES: O=C(NC1CCCCC1)Nc2ccccc2C CH$IUPAC: InChI=1S/C14H20N2O/c1-11-7-5-6-10-13(11)16-14(17)15-12-8-3-2-4-9-12/h5-7,10,12H,2-4,8-9H2,1H3,(H2,15,16,17) CH$LINK: CAS 108238-76-2 CH$LINK: INCHIKEY JYBQTDHFCBQLHP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015625.txt b/BAFG/MSBNK-BAFG-CSL23111015625.txt index 525dc79ff33..032ac58e011 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015625.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015625.txt @@ -14,6 +14,7 @@ CH$SMILES: O=C(NC1CCCCC1)Nc2ccccc2C CH$IUPAC: InChI=1S/C14H20N2O/c1-11-7-5-6-10-13(11)16-14(17)15-12-8-3-2-4-9-12/h5-7,10,12H,2-4,8-9H2,1H3,(H2,15,16,17) CH$LINK: CAS 108238-76-2 CH$LINK: INCHIKEY JYBQTDHFCBQLHP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015626.txt b/BAFG/MSBNK-BAFG-CSL23111015626.txt index 5fcebe24178..d41b8754ee1 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015626.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015626.txt @@ -14,6 +14,7 @@ CH$SMILES: O=C(NC1CCCCC1)Nc2ccccc2C CH$IUPAC: InChI=1S/C14H20N2O/c1-11-7-5-6-10-13(11)16-14(17)15-12-8-3-2-4-9-12/h5-7,10,12H,2-4,8-9H2,1H3,(H2,15,16,17) CH$LINK: CAS 108238-76-2 CH$LINK: INCHIKEY JYBQTDHFCBQLHP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015627.txt b/BAFG/MSBNK-BAFG-CSL23111015627.txt index f0b594b1267..4d3e5e72407 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015627.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015627.txt @@ -14,6 +14,7 @@ CH$SMILES: O=C(NC1CCCCC1)Nc2ccccc2C CH$IUPAC: InChI=1S/C14H20N2O/c1-11-7-5-6-10-13(11)16-14(17)15-12-8-3-2-4-9-12/h5-7,10,12H,2-4,8-9H2,1H3,(H2,15,16,17) CH$LINK: CAS 108238-76-2 CH$LINK: INCHIKEY JYBQTDHFCBQLHP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015628.txt b/BAFG/MSBNK-BAFG-CSL23111015628.txt index 350530321c0..3bab05c44eb 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015628.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015628.txt @@ -14,6 +14,7 @@ CH$SMILES: O=C(NC1CCCCC1)Nc2ccccc2C CH$IUPAC: InChI=1S/C14H20N2O/c1-11-7-5-6-10-13(11)16-14(17)15-12-8-3-2-4-9-12/h5-7,10,12H,2-4,8-9H2,1H3,(H2,15,16,17) CH$LINK: CAS 108238-76-2 CH$LINK: INCHIKEY JYBQTDHFCBQLHP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015629.txt b/BAFG/MSBNK-BAFG-CSL23111015629.txt index cd29ad9e525..ce92d1c0bde 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015629.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015629.txt @@ -14,6 +14,7 @@ CH$SMILES: O=C(NC1CCCCC1)Nc2ccccc2C CH$IUPAC: InChI=1S/C14H20N2O/c1-11-7-5-6-10-13(11)16-14(17)15-12-8-3-2-4-9-12/h5-7,10,12H,2-4,8-9H2,1H3,(H2,15,16,17) CH$LINK: CAS 108238-76-2 CH$LINK: INCHIKEY JYBQTDHFCBQLHP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015630.txt b/BAFG/MSBNK-BAFG-CSL23111015630.txt index 1e369c424d5..b252b02dcb0 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015630.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015630.txt @@ -14,6 +14,7 @@ CH$SMILES: O=C(NC1CCCCC1)Nc2ccccc2C CH$IUPAC: InChI=1S/C14H20N2O/c1-11-7-5-6-10-13(11)16-14(17)15-12-8-3-2-4-9-12/h5-7,10,12H,2-4,8-9H2,1H3,(H2,15,16,17) CH$LINK: CAS 108238-76-2 CH$LINK: INCHIKEY JYBQTDHFCBQLHP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015631.txt b/BAFG/MSBNK-BAFG-CSL23111015631.txt index a98a3d65d44..d2319a410bc 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015631.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015631.txt @@ -14,6 +14,7 @@ CH$SMILES: O=C(NC1CCCCC1)Nc2ccccc2C CH$IUPAC: InChI=1S/C14H20N2O/c1-11-7-5-6-10-13(11)16-14(17)15-12-8-3-2-4-9-12/h5-7,10,12H,2-4,8-9H2,1H3,(H2,15,16,17) CH$LINK: CAS 108238-76-2 CH$LINK: INCHIKEY JYBQTDHFCBQLHP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015632.txt b/BAFG/MSBNK-BAFG-CSL23111015632.txt index 0bb4f6b0a62..ca0c7749710 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015632.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015632.txt @@ -14,6 +14,7 @@ CH$SMILES: O=C(NC1CCCCC1)Nc2ccccc2C CH$IUPAC: InChI=1S/C14H20N2O/c1-11-7-5-6-10-13(11)16-14(17)15-12-8-3-2-4-9-12/h5-7,10,12H,2-4,8-9H2,1H3,(H2,15,16,17) CH$LINK: CAS 108238-76-2 CH$LINK: INCHIKEY JYBQTDHFCBQLHP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015633.txt b/BAFG/MSBNK-BAFG-CSL23111015633.txt index 471e9f0dfff..27a34478127 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015633.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015633.txt @@ -14,6 +14,7 @@ CH$SMILES: O=C(NC1CCCCC1)Nc2ccccc2C CH$IUPAC: InChI=1S/C14H20N2O/c1-11-7-5-6-10-13(11)16-14(17)15-12-8-3-2-4-9-12/h5-7,10,12H,2-4,8-9H2,1H3,(H2,15,16,17) CH$LINK: CAS 108238-76-2 CH$LINK: INCHIKEY JYBQTDHFCBQLHP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015634.txt b/BAFG/MSBNK-BAFG-CSL23111015634.txt index e79992f561e..504ffd5cd8e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015634.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015634.txt @@ -14,6 +14,7 @@ CH$SMILES: O=C(NC1CCCCC1)Nc2ccccc2C CH$IUPAC: InChI=1S/C14H20N2O/c1-11-7-5-6-10-13(11)16-14(17)15-12-8-3-2-4-9-12/h5-7,10,12H,2-4,8-9H2,1H3,(H2,15,16,17) CH$LINK: CAS 108238-76-2 CH$LINK: INCHIKEY JYBQTDHFCBQLHP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015635.txt b/BAFG/MSBNK-BAFG-CSL23111015635.txt index 21554f7f5a7..23006515686 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015635.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015635.txt @@ -14,6 +14,7 @@ CH$SMILES: O=C(NC1CCCCC1)Nc2ccccc2C CH$IUPAC: InChI=1S/C14H20N2O/c1-11-7-5-6-10-13(11)16-14(17)15-12-8-3-2-4-9-12/h5-7,10,12H,2-4,8-9H2,1H3,(H2,15,16,17) CH$LINK: CAS 108238-76-2 CH$LINK: INCHIKEY JYBQTDHFCBQLHP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015636.txt b/BAFG/MSBNK-BAFG-CSL23111015636.txt index a4da161c8fb..7d1f9967d44 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015636.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015636.txt @@ -14,6 +14,7 @@ CH$SMILES: O=C(NC1CCCCC1)Nc2ccccc2C CH$IUPAC: InChI=1S/C14H20N2O/c1-11-7-5-6-10-13(11)16-14(17)15-12-8-3-2-4-9-12/h5-7,10,12H,2-4,8-9H2,1H3,(H2,15,16,17) CH$LINK: CAS 108238-76-2 CH$LINK: INCHIKEY JYBQTDHFCBQLHP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015637.txt b/BAFG/MSBNK-BAFG-CSL23111015637.txt index a921f91ffcc..f633b8e27d0 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015637.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015637.txt @@ -14,6 +14,7 @@ CH$SMILES: O=C(NC1CCCCC1)Nc2ccccc2C CH$IUPAC: InChI=1S/C14H20N2O/c1-11-7-5-6-10-13(11)16-14(17)15-12-8-3-2-4-9-12/h5-7,10,12H,2-4,8-9H2,1H3,(H2,15,16,17) CH$LINK: CAS 108238-76-2 CH$LINK: INCHIKEY JYBQTDHFCBQLHP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015638.txt b/BAFG/MSBNK-BAFG-CSL23111015638.txt index ba9256b0a8e..8382951c48c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015638.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015638.txt @@ -14,6 +14,7 @@ CH$SMILES: O=C(NC1CCCCC1)Nc2ccccc2C CH$IUPAC: InChI=1S/C14H20N2O/c1-11-7-5-6-10-13(11)16-14(17)15-12-8-3-2-4-9-12/h5-7,10,12H,2-4,8-9H2,1H3,(H2,15,16,17) CH$LINK: CAS 108238-76-2 CH$LINK: INCHIKEY JYBQTDHFCBQLHP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015639.txt b/BAFG/MSBNK-BAFG-CSL23111015639.txt index 18251a06914..96ff2990041 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015639.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015639.txt @@ -14,6 +14,7 @@ CH$SMILES: CCNC(=O)NC1CCCCC1 CH$IUPAC: InChI=1S/C9H18N2O/c1-2-10-9(12)11-8-6-4-3-5-7-8/h8H,2-7H2,1H3,(H2,10,11,12) CH$LINK: CAS 36102-06-4 CH$LINK: INCHIKEY BBUVNFZPAAVCSX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000517; Organic compounds; Organic acids and derivatives; Organic carbonic acids and derivatives; Ureas AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015640.txt b/BAFG/MSBNK-BAFG-CSL23111015640.txt index b741d1a2c6f..c5a396ec021 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015640.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015640.txt @@ -14,6 +14,7 @@ CH$SMILES: CCNC(=O)NC1CCCCC1 CH$IUPAC: InChI=1S/C9H18N2O/c1-2-10-9(12)11-8-6-4-3-5-7-8/h8H,2-7H2,1H3,(H2,10,11,12) CH$LINK: CAS 36102-06-4 CH$LINK: INCHIKEY BBUVNFZPAAVCSX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000517; Organic compounds; Organic acids and derivatives; Organic carbonic acids and derivatives; Ureas AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015641.txt b/BAFG/MSBNK-BAFG-CSL23111015641.txt index 7b921638b63..edbeb83c977 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015641.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015641.txt @@ -14,6 +14,7 @@ CH$SMILES: CCNC(=O)NC1CCCCC1 CH$IUPAC: InChI=1S/C9H18N2O/c1-2-10-9(12)11-8-6-4-3-5-7-8/h8H,2-7H2,1H3,(H2,10,11,12) CH$LINK: CAS 36102-06-4 CH$LINK: INCHIKEY BBUVNFZPAAVCSX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000517; Organic compounds; Organic acids and derivatives; Organic carbonic acids and derivatives; Ureas AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015642.txt b/BAFG/MSBNK-BAFG-CSL23111015642.txt index 463db3d9291..d6d02606826 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015642.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015642.txt @@ -14,6 +14,7 @@ CH$SMILES: CCNC(=O)NC1CCCCC1 CH$IUPAC: InChI=1S/C9H18N2O/c1-2-10-9(12)11-8-6-4-3-5-7-8/h8H,2-7H2,1H3,(H2,10,11,12) CH$LINK: CAS 36102-06-4 CH$LINK: INCHIKEY BBUVNFZPAAVCSX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000517; Organic compounds; Organic acids and derivatives; Organic carbonic acids and derivatives; Ureas AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015643.txt b/BAFG/MSBNK-BAFG-CSL23111015643.txt index 4a4837d7612..f6a923c49a7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015643.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015643.txt @@ -14,6 +14,7 @@ CH$SMILES: CCNC(=O)NC1CCCCC1 CH$IUPAC: InChI=1S/C9H18N2O/c1-2-10-9(12)11-8-6-4-3-5-7-8/h8H,2-7H2,1H3,(H2,10,11,12) CH$LINK: CAS 36102-06-4 CH$LINK: INCHIKEY BBUVNFZPAAVCSX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000517; Organic compounds; Organic acids and derivatives; Organic carbonic acids and derivatives; Ureas AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015644.txt b/BAFG/MSBNK-BAFG-CSL23111015644.txt index e726c307e6c..52aa8cf96a3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015644.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015644.txt @@ -14,6 +14,7 @@ CH$SMILES: CCNC(=O)NC1CCCCC1 CH$IUPAC: InChI=1S/C9H18N2O/c1-2-10-9(12)11-8-6-4-3-5-7-8/h8H,2-7H2,1H3,(H2,10,11,12) CH$LINK: CAS 36102-06-4 CH$LINK: INCHIKEY BBUVNFZPAAVCSX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000517; Organic compounds; Organic acids and derivatives; Organic carbonic acids and derivatives; Ureas AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015645.txt b/BAFG/MSBNK-BAFG-CSL23111015645.txt index 558e17ec431..db25abaade4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015645.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015645.txt @@ -14,6 +14,7 @@ CH$SMILES: CCNC(=O)NC1CCCCC1 CH$IUPAC: InChI=1S/C9H18N2O/c1-2-10-9(12)11-8-6-4-3-5-7-8/h8H,2-7H2,1H3,(H2,10,11,12) CH$LINK: CAS 36102-06-4 CH$LINK: INCHIKEY BBUVNFZPAAVCSX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000517; Organic compounds; Organic acids and derivatives; Organic carbonic acids and derivatives; Ureas AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015646.txt b/BAFG/MSBNK-BAFG-CSL23111015646.txt index f625a8c348f..c6557949149 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015646.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015646.txt @@ -14,6 +14,7 @@ CH$SMILES: CCNC(=O)NC1CCCCC1 CH$IUPAC: InChI=1S/C9H18N2O/c1-2-10-9(12)11-8-6-4-3-5-7-8/h8H,2-7H2,1H3,(H2,10,11,12) CH$LINK: CAS 36102-06-4 CH$LINK: INCHIKEY BBUVNFZPAAVCSX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000517; Organic compounds; Organic acids and derivatives; Organic carbonic acids and derivatives; Ureas AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015647.txt b/BAFG/MSBNK-BAFG-CSL23111015647.txt index 59eff46d264..446b3745182 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015647.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015647.txt @@ -14,6 +14,7 @@ CH$SMILES: CCNC(=O)NC1CCCCC1 CH$IUPAC: InChI=1S/C9H18N2O/c1-2-10-9(12)11-8-6-4-3-5-7-8/h8H,2-7H2,1H3,(H2,10,11,12) CH$LINK: CAS 36102-06-4 CH$LINK: INCHIKEY BBUVNFZPAAVCSX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000517; Organic compounds; Organic acids and derivatives; Organic carbonic acids and derivatives; Ureas AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015648.txt b/BAFG/MSBNK-BAFG-CSL23111015648.txt index bb1ef13fd72..7a8edebc161 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015648.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015648.txt @@ -14,6 +14,7 @@ CH$SMILES: CCNC(=O)NC1CCCCC1 CH$IUPAC: InChI=1S/C9H18N2O/c1-2-10-9(12)11-8-6-4-3-5-7-8/h8H,2-7H2,1H3,(H2,10,11,12) CH$LINK: CAS 36102-06-4 CH$LINK: INCHIKEY BBUVNFZPAAVCSX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000517; Organic compounds; Organic acids and derivatives; Organic carbonic acids and derivatives; Ureas AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015649.txt b/BAFG/MSBNK-BAFG-CSL23111015649.txt index 1e74fed6ed8..160f68ca774 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015649.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015649.txt @@ -14,6 +14,7 @@ CH$SMILES: CCNC(=O)NC1CCCCC1 CH$IUPAC: InChI=1S/C9H18N2O/c1-2-10-9(12)11-8-6-4-3-5-7-8/h8H,2-7H2,1H3,(H2,10,11,12) CH$LINK: CAS 36102-06-4 CH$LINK: INCHIKEY BBUVNFZPAAVCSX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000517; Organic compounds; Organic acids and derivatives; Organic carbonic acids and derivatives; Ureas AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015650.txt b/BAFG/MSBNK-BAFG-CSL23111015650.txt index 94abdd7ed9d..4a0594f8c96 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015650.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015650.txt @@ -14,6 +14,7 @@ CH$SMILES: CCNC(=O)NC1CCCCC1 CH$IUPAC: InChI=1S/C9H18N2O/c1-2-10-9(12)11-8-6-4-3-5-7-8/h8H,2-7H2,1H3,(H2,10,11,12) CH$LINK: CAS 36102-06-4 CH$LINK: INCHIKEY BBUVNFZPAAVCSX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000517; Organic compounds; Organic acids and derivatives; Organic carbonic acids and derivatives; Ureas AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015651.txt b/BAFG/MSBNK-BAFG-CSL23111015651.txt index 35875d2092c..936a78288cf 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015651.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015651.txt @@ -14,6 +14,7 @@ CH$SMILES: CCNC(=O)NC1CCCCC1 CH$IUPAC: InChI=1S/C9H18N2O/c1-2-10-9(12)11-8-6-4-3-5-7-8/h8H,2-7H2,1H3,(H2,10,11,12) CH$LINK: CAS 36102-06-4 CH$LINK: INCHIKEY BBUVNFZPAAVCSX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000517; Organic compounds; Organic acids and derivatives; Organic carbonic acids and derivatives; Ureas AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015652.txt b/BAFG/MSBNK-BAFG-CSL23111015652.txt index ee101ec63a4..174d814d3d4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015652.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015652.txt @@ -14,6 +14,7 @@ CH$SMILES: CCNC(=O)NC1CCCCC1 CH$IUPAC: InChI=1S/C9H18N2O/c1-2-10-9(12)11-8-6-4-3-5-7-8/h8H,2-7H2,1H3,(H2,10,11,12) CH$LINK: CAS 36102-06-4 CH$LINK: INCHIKEY BBUVNFZPAAVCSX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000517; Organic compounds; Organic acids and derivatives; Organic carbonic acids and derivatives; Ureas AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015653.txt b/BAFG/MSBNK-BAFG-CSL23111015653.txt index 01bd49ba639..0b3dd108a13 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015653.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015653.txt @@ -14,6 +14,7 @@ CH$SMILES: CCNC(=O)NC1CCCCC1 CH$IUPAC: InChI=1S/C9H18N2O/c1-2-10-9(12)11-8-6-4-3-5-7-8/h8H,2-7H2,1H3,(H2,10,11,12) CH$LINK: CAS 36102-06-4 CH$LINK: INCHIKEY BBUVNFZPAAVCSX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000517; Organic compounds; Organic acids and derivatives; Organic carbonic acids and derivatives; Ureas AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015654.txt b/BAFG/MSBNK-BAFG-CSL23111015654.txt index 08816477a37..6f2e7dbe622 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015654.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015654.txt @@ -14,6 +14,7 @@ CH$SMILES: CCNC(=O)NC1CCCCC1 CH$IUPAC: InChI=1S/C9H18N2O/c1-2-10-9(12)11-8-6-4-3-5-7-8/h8H,2-7H2,1H3,(H2,10,11,12) CH$LINK: CAS 36102-06-4 CH$LINK: INCHIKEY BBUVNFZPAAVCSX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000517; Organic compounds; Organic acids and derivatives; Organic carbonic acids and derivatives; Ureas AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015655.txt b/BAFG/MSBNK-BAFG-CSL23111015655.txt index b4677721652..0edeef85c8b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015655.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015655.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)CN(CC2=CC=CC=C2)O CH$IUPAC: InChI=1S/C14H15NO/c16-15(11-13-7-3-1-4-8-13)12-14-9-5-2-6-10-14/h1-10,16H,11-12H2 CH$LINK: CAS 621-07-8 CH$LINK: INCHIKEY GXELTROTKVKZBQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015656.txt b/BAFG/MSBNK-BAFG-CSL23111015656.txt index e7196fc6bf2..409fab8d194 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015656.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015656.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)CN(CC2=CC=CC=C2)O CH$IUPAC: InChI=1S/C14H15NO/c16-15(11-13-7-3-1-4-8-13)12-14-9-5-2-6-10-14/h1-10,16H,11-12H2 CH$LINK: CAS 621-07-8 CH$LINK: INCHIKEY GXELTROTKVKZBQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015657.txt b/BAFG/MSBNK-BAFG-CSL23111015657.txt index 15f8ef1884c..231de8e640b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015657.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015657.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)CN(CC2=CC=CC=C2)O CH$IUPAC: InChI=1S/C14H15NO/c16-15(11-13-7-3-1-4-8-13)12-14-9-5-2-6-10-14/h1-10,16H,11-12H2 CH$LINK: CAS 621-07-8 CH$LINK: INCHIKEY GXELTROTKVKZBQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015658.txt b/BAFG/MSBNK-BAFG-CSL23111015658.txt index c8fbd32a934..feb1bed1eec 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015658.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015658.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)CN(CC2=CC=CC=C2)O CH$IUPAC: InChI=1S/C14H15NO/c16-15(11-13-7-3-1-4-8-13)12-14-9-5-2-6-10-14/h1-10,16H,11-12H2 CH$LINK: CAS 621-07-8 CH$LINK: INCHIKEY GXELTROTKVKZBQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015659.txt b/BAFG/MSBNK-BAFG-CSL23111015659.txt index 485760d1432..ebecdc87352 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015659.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015659.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)CN(CC2=CC=CC=C2)O CH$IUPAC: InChI=1S/C14H15NO/c16-15(11-13-7-3-1-4-8-13)12-14-9-5-2-6-10-14/h1-10,16H,11-12H2 CH$LINK: CAS 621-07-8 CH$LINK: INCHIKEY GXELTROTKVKZBQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015660.txt b/BAFG/MSBNK-BAFG-CSL23111015660.txt index 91bf6a7fbb8..2d70b8f8652 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015660.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015660.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)CN(CC2=CC=CC=C2)O CH$IUPAC: InChI=1S/C14H15NO/c16-15(11-13-7-3-1-4-8-13)12-14-9-5-2-6-10-14/h1-10,16H,11-12H2 CH$LINK: CAS 621-07-8 CH$LINK: INCHIKEY GXELTROTKVKZBQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015661.txt b/BAFG/MSBNK-BAFG-CSL23111015661.txt index cf9f7922ae9..e7cc7edc24f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015661.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015661.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)CN(CC2=CC=CC=C2)O CH$IUPAC: InChI=1S/C14H15NO/c16-15(11-13-7-3-1-4-8-13)12-14-9-5-2-6-10-14/h1-10,16H,11-12H2 CH$LINK: CAS 621-07-8 CH$LINK: INCHIKEY GXELTROTKVKZBQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015662.txt b/BAFG/MSBNK-BAFG-CSL23111015662.txt index 441347676d6..75a30285ea3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015662.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015662.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)CN(CC2=CC=CC=C2)O CH$IUPAC: InChI=1S/C14H15NO/c16-15(11-13-7-3-1-4-8-13)12-14-9-5-2-6-10-14/h1-10,16H,11-12H2 CH$LINK: CAS 621-07-8 CH$LINK: INCHIKEY GXELTROTKVKZBQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015663.txt b/BAFG/MSBNK-BAFG-CSL23111015663.txt index 906a9495ff2..8a00c97bd0d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015663.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015663.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)CN(CC2=CC=CC=C2)O CH$IUPAC: InChI=1S/C14H15NO/c16-15(11-13-7-3-1-4-8-13)12-14-9-5-2-6-10-14/h1-10,16H,11-12H2 CH$LINK: CAS 621-07-8 CH$LINK: INCHIKEY GXELTROTKVKZBQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015664.txt b/BAFG/MSBNK-BAFG-CSL23111015664.txt index 806d19abd95..eaba1a5fac8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015664.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015664.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)CN(CC2=CC=CC=C2)O CH$IUPAC: InChI=1S/C14H15NO/c16-15(11-13-7-3-1-4-8-13)12-14-9-5-2-6-10-14/h1-10,16H,11-12H2 CH$LINK: CAS 621-07-8 CH$LINK: INCHIKEY GXELTROTKVKZBQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015665.txt b/BAFG/MSBNK-BAFG-CSL23111015665.txt index 5633ebfe756..eccb433bd97 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015665.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015665.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)CN(CC2=CC=CC=C2)O CH$IUPAC: InChI=1S/C14H15NO/c16-15(11-13-7-3-1-4-8-13)12-14-9-5-2-6-10-14/h1-10,16H,11-12H2 CH$LINK: CAS 621-07-8 CH$LINK: INCHIKEY GXELTROTKVKZBQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015666.txt b/BAFG/MSBNK-BAFG-CSL23111015666.txt index 4979e160ee7..0cfa4cb3b2b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015666.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015666.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)CN(CC2=CC=CC=C2)O CH$IUPAC: InChI=1S/C14H15NO/c16-15(11-13-7-3-1-4-8-13)12-14-9-5-2-6-10-14/h1-10,16H,11-12H2 CH$LINK: CAS 621-07-8 CH$LINK: INCHIKEY GXELTROTKVKZBQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015667.txt b/BAFG/MSBNK-BAFG-CSL23111015667.txt index 26e21aca1a6..6ad17c2471b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015667.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015667.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)CN(CC2=CC=CC=C2)O CH$IUPAC: InChI=1S/C14H15NO/c16-15(11-13-7-3-1-4-8-13)12-14-9-5-2-6-10-14/h1-10,16H,11-12H2 CH$LINK: CAS 621-07-8 CH$LINK: INCHIKEY GXELTROTKVKZBQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015668.txt b/BAFG/MSBNK-BAFG-CSL23111015668.txt index 1a275f0a2e9..a60b7e7aecb 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015668.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015668.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)CN(CC2=CC=CC=C2)O CH$IUPAC: InChI=1S/C14H15NO/c16-15(11-13-7-3-1-4-8-13)12-14-9-5-2-6-10-14/h1-10,16H,11-12H2 CH$LINK: CAS 621-07-8 CH$LINK: INCHIKEY GXELTROTKVKZBQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015669.txt b/BAFG/MSBNK-BAFG-CSL23111015669.txt index 1b858cabf06..515cea6a4cb 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015669.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015669.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)CN(CC2=CC=CC=C2)O CH$IUPAC: InChI=1S/C14H15NO/c16-15(11-13-7-3-1-4-8-13)12-14-9-5-2-6-10-14/h1-10,16H,11-12H2 CH$LINK: CAS 621-07-8 CH$LINK: INCHIKEY GXELTROTKVKZBQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015670.txt b/BAFG/MSBNK-BAFG-CSL23111015670.txt index 3171b3d4df0..50195630614 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015670.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015670.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)CN(CC2=CC=CC=C2)O CH$IUPAC: InChI=1S/C14H15NO/c16-15(11-13-7-3-1-4-8-13)12-14-9-5-2-6-10-14/h1-10,16H,11-12H2 CH$LINK: CAS 621-07-8 CH$LINK: INCHIKEY GXELTROTKVKZBQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015671.txt b/BAFG/MSBNK-BAFG-CSL23111015671.txt index 73a587da408..3ba3a75d253 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015671.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015671.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(CCCC(N1)(C)C)C CH$IUPAC: InChI=1S/C9H19N/c1-8(2)6-5-7-9(3,4)10-8/h10H,5-7H2,1-4H3 CH$LINK: CAS 768-66-1 CH$LINK: INCHIKEY RKMGAJGJIURJSJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000195; Organic compounds; Organoheterocyclic compounds; Piperidines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015672.txt b/BAFG/MSBNK-BAFG-CSL23111015672.txt index 16aa46de9bf..06151bb7917 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015672.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015672.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(CCCC(N1)(C)C)C CH$IUPAC: InChI=1S/C9H19N/c1-8(2)6-5-7-9(3,4)10-8/h10H,5-7H2,1-4H3 CH$LINK: CAS 768-66-1 CH$LINK: INCHIKEY RKMGAJGJIURJSJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000195; Organic compounds; Organoheterocyclic compounds; Piperidines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015673.txt b/BAFG/MSBNK-BAFG-CSL23111015673.txt index 5bcc6173a63..2d9313f2a9a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015673.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015673.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(CCCC(N1)(C)C)C CH$IUPAC: InChI=1S/C9H19N/c1-8(2)6-5-7-9(3,4)10-8/h10H,5-7H2,1-4H3 CH$LINK: CAS 768-66-1 CH$LINK: INCHIKEY RKMGAJGJIURJSJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000195; Organic compounds; Organoheterocyclic compounds; Piperidines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015674.txt b/BAFG/MSBNK-BAFG-CSL23111015674.txt index 7be19ada83a..663b4658b71 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015674.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015674.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(CCCC(N1)(C)C)C CH$IUPAC: InChI=1S/C9H19N/c1-8(2)6-5-7-9(3,4)10-8/h10H,5-7H2,1-4H3 CH$LINK: CAS 768-66-1 CH$LINK: INCHIKEY RKMGAJGJIURJSJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000195; Organic compounds; Organoheterocyclic compounds; Piperidines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015675.txt b/BAFG/MSBNK-BAFG-CSL23111015675.txt index 88518c8f909..5aa4ecc23f8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015675.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015675.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(CCCC(N1)(C)C)C CH$IUPAC: InChI=1S/C9H19N/c1-8(2)6-5-7-9(3,4)10-8/h10H,5-7H2,1-4H3 CH$LINK: CAS 768-66-1 CH$LINK: INCHIKEY RKMGAJGJIURJSJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000195; Organic compounds; Organoheterocyclic compounds; Piperidines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015676.txt b/BAFG/MSBNK-BAFG-CSL23111015676.txt index 383bf5a6bd8..12dc453f5ec 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015676.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015676.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(CCCC(N1)(C)C)C CH$IUPAC: InChI=1S/C9H19N/c1-8(2)6-5-7-9(3,4)10-8/h10H,5-7H2,1-4H3 CH$LINK: CAS 768-66-1 CH$LINK: INCHIKEY RKMGAJGJIURJSJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000195; Organic compounds; Organoheterocyclic compounds; Piperidines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015677.txt b/BAFG/MSBNK-BAFG-CSL23111015677.txt index 84371ffc4fa..ec0a373a3d4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015677.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015677.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(CCCC(N1)(C)C)C CH$IUPAC: InChI=1S/C9H19N/c1-8(2)6-5-7-9(3,4)10-8/h10H,5-7H2,1-4H3 CH$LINK: CAS 768-66-1 CH$LINK: INCHIKEY RKMGAJGJIURJSJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000195; Organic compounds; Organoheterocyclic compounds; Piperidines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015678.txt b/BAFG/MSBNK-BAFG-CSL23111015678.txt index 0e389645bf5..40beaf90c09 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015678.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015678.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(CCCC(N1)(C)C)C CH$IUPAC: InChI=1S/C9H19N/c1-8(2)6-5-7-9(3,4)10-8/h10H,5-7H2,1-4H3 CH$LINK: CAS 768-66-1 CH$LINK: INCHIKEY RKMGAJGJIURJSJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000195; Organic compounds; Organoheterocyclic compounds; Piperidines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015679.txt b/BAFG/MSBNK-BAFG-CSL23111015679.txt index 8274e11051c..97f9b0aa9ef 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015679.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015679.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(CCCC(N1)(C)C)C CH$IUPAC: InChI=1S/C9H19N/c1-8(2)6-5-7-9(3,4)10-8/h10H,5-7H2,1-4H3 CH$LINK: CAS 768-66-1 CH$LINK: INCHIKEY RKMGAJGJIURJSJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000195; Organic compounds; Organoheterocyclic compounds; Piperidines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015680.txt b/BAFG/MSBNK-BAFG-CSL23111015680.txt index eeae9c56de4..d537fe66ee6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015680.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015680.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(CCCC(N1)(C)C)C CH$IUPAC: InChI=1S/C9H19N/c1-8(2)6-5-7-9(3,4)10-8/h10H,5-7H2,1-4H3 CH$LINK: CAS 768-66-1 CH$LINK: INCHIKEY RKMGAJGJIURJSJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000195; Organic compounds; Organoheterocyclic compounds; Piperidines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015681.txt b/BAFG/MSBNK-BAFG-CSL23111015681.txt index 74a5cb47fad..f0fd03c2939 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015681.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015681.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(CCCC(N1)(C)C)C CH$IUPAC: InChI=1S/C9H19N/c1-8(2)6-5-7-9(3,4)10-8/h10H,5-7H2,1-4H3 CH$LINK: CAS 768-66-1 CH$LINK: INCHIKEY RKMGAJGJIURJSJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000195; Organic compounds; Organoheterocyclic compounds; Piperidines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015682.txt b/BAFG/MSBNK-BAFG-CSL23111015682.txt index eac37838426..b8e6584e98d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015682.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015682.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(CCCC(N1)(C)C)C CH$IUPAC: InChI=1S/C9H19N/c1-8(2)6-5-7-9(3,4)10-8/h10H,5-7H2,1-4H3 CH$LINK: CAS 768-66-1 CH$LINK: INCHIKEY RKMGAJGJIURJSJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000195; Organic compounds; Organoheterocyclic compounds; Piperidines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015683.txt b/BAFG/MSBNK-BAFG-CSL23111015683.txt index 4e6da29faf9..fbcc07fc53b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015683.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015683.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(CCCC(N1)(C)C)C CH$IUPAC: InChI=1S/C9H19N/c1-8(2)6-5-7-9(3,4)10-8/h10H,5-7H2,1-4H3 CH$LINK: CAS 768-66-1 CH$LINK: INCHIKEY RKMGAJGJIURJSJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000195; Organic compounds; Organoheterocyclic compounds; Piperidines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015684.txt b/BAFG/MSBNK-BAFG-CSL23111015684.txt index 5962738a0cd..45eaf56064c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015684.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015684.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(CCCC(N1)(C)C)C CH$IUPAC: InChI=1S/C9H19N/c1-8(2)6-5-7-9(3,4)10-8/h10H,5-7H2,1-4H3 CH$LINK: CAS 768-66-1 CH$LINK: INCHIKEY RKMGAJGJIURJSJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000195; Organic compounds; Organoheterocyclic compounds; Piperidines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015685.txt b/BAFG/MSBNK-BAFG-CSL23111015685.txt index 67c6c52b716..9ce4e03337e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015685.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015685.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(CCCC(N1)(C)C)C CH$IUPAC: InChI=1S/C9H19N/c1-8(2)6-5-7-9(3,4)10-8/h10H,5-7H2,1-4H3 CH$LINK: CAS 768-66-1 CH$LINK: INCHIKEY RKMGAJGJIURJSJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000195; Organic compounds; Organoheterocyclic compounds; Piperidines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015686.txt b/BAFG/MSBNK-BAFG-CSL23111015686.txt index d7b79690afd..84a20a5863d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015686.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015686.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(CCCC(N1)(C)C)C CH$IUPAC: InChI=1S/C9H19N/c1-8(2)6-5-7-9(3,4)10-8/h10H,5-7H2,1-4H3 CH$LINK: CAS 768-66-1 CH$LINK: INCHIKEY RKMGAJGJIURJSJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000195; Organic compounds; Organoheterocyclic compounds; Piperidines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015687.txt b/BAFG/MSBNK-BAFG-CSL23111015687.txt index 6d39e8d608b..fd81ef2939c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015687.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015687.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C1=NC2=CC=CC=C2S1)N CH$IUPAC: InChI=1S/C9H10N2S/c1-6(10)9-11-7-4-2-3-5-8(7)12-9/h2-6H,10H2,1H3 CH$LINK: CAS 177407-14-6 CH$LINK: INCHIKEY LXVJOKQWUUSEEO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015688.txt b/BAFG/MSBNK-BAFG-CSL23111015688.txt index 97244e7a5f0..99af1fa3401 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015688.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015688.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C1=NC2=CC=CC=C2S1)N CH$IUPAC: InChI=1S/C9H10N2S/c1-6(10)9-11-7-4-2-3-5-8(7)12-9/h2-6H,10H2,1H3 CH$LINK: CAS 177407-14-6 CH$LINK: INCHIKEY LXVJOKQWUUSEEO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015689.txt b/BAFG/MSBNK-BAFG-CSL23111015689.txt index 4a3ebfec36d..72b0b4248d9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015689.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015689.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C1=NC2=CC=CC=C2S1)N CH$IUPAC: InChI=1S/C9H10N2S/c1-6(10)9-11-7-4-2-3-5-8(7)12-9/h2-6H,10H2,1H3 CH$LINK: CAS 177407-14-6 CH$LINK: INCHIKEY LXVJOKQWUUSEEO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015690.txt b/BAFG/MSBNK-BAFG-CSL23111015690.txt index 73ab099876c..7ea8a7558bc 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015690.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015690.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C1=NC2=CC=CC=C2S1)N CH$IUPAC: InChI=1S/C9H10N2S/c1-6(10)9-11-7-4-2-3-5-8(7)12-9/h2-6H,10H2,1H3 CH$LINK: CAS 177407-14-6 CH$LINK: INCHIKEY LXVJOKQWUUSEEO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015691.txt b/BAFG/MSBNK-BAFG-CSL23111015691.txt index 6d12bbc8be5..dd3f5facead 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015691.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015691.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C1=NC2=CC=CC=C2S1)N CH$IUPAC: InChI=1S/C9H10N2S/c1-6(10)9-11-7-4-2-3-5-8(7)12-9/h2-6H,10H2,1H3 CH$LINK: CAS 177407-14-6 CH$LINK: INCHIKEY LXVJOKQWUUSEEO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015692.txt b/BAFG/MSBNK-BAFG-CSL23111015692.txt index b24f68198ce..065834bc6f3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015692.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015692.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C1=NC2=CC=CC=C2S1)N CH$IUPAC: InChI=1S/C9H10N2S/c1-6(10)9-11-7-4-2-3-5-8(7)12-9/h2-6H,10H2,1H3 CH$LINK: CAS 177407-14-6 CH$LINK: INCHIKEY LXVJOKQWUUSEEO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015693.txt b/BAFG/MSBNK-BAFG-CSL23111015693.txt index bc79bc9fb1e..e73698577c8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015693.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015693.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C1=NC2=CC=CC=C2S1)N CH$IUPAC: InChI=1S/C9H10N2S/c1-6(10)9-11-7-4-2-3-5-8(7)12-9/h2-6H,10H2,1H3 CH$LINK: CAS 177407-14-6 CH$LINK: INCHIKEY LXVJOKQWUUSEEO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015694.txt b/BAFG/MSBNK-BAFG-CSL23111015694.txt index 49439c5c3de..ae9c22451c0 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015694.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015694.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C1=NC2=CC=CC=C2S1)N CH$IUPAC: InChI=1S/C9H10N2S/c1-6(10)9-11-7-4-2-3-5-8(7)12-9/h2-6H,10H2,1H3 CH$LINK: CAS 177407-14-6 CH$LINK: INCHIKEY LXVJOKQWUUSEEO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015695.txt b/BAFG/MSBNK-BAFG-CSL23111015695.txt index dfa80192e09..2eb5f91b8ca 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015695.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015695.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C1=NC2=CC=CC=C2S1)N CH$IUPAC: InChI=1S/C9H10N2S/c1-6(10)9-11-7-4-2-3-5-8(7)12-9/h2-6H,10H2,1H3 CH$LINK: CAS 177407-14-6 CH$LINK: INCHIKEY LXVJOKQWUUSEEO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015696.txt b/BAFG/MSBNK-BAFG-CSL23111015696.txt index 7dfebccd0bd..7cedaf674b9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015696.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015696.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C1=NC2=CC=CC=C2S1)N CH$IUPAC: InChI=1S/C9H10N2S/c1-6(10)9-11-7-4-2-3-5-8(7)12-9/h2-6H,10H2,1H3 CH$LINK: CAS 177407-14-6 CH$LINK: INCHIKEY LXVJOKQWUUSEEO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015697.txt b/BAFG/MSBNK-BAFG-CSL23111015697.txt index 0eae80803cb..8375ad64f22 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015697.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015697.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C1=NC2=CC=CC=C2S1)N CH$IUPAC: InChI=1S/C9H10N2S/c1-6(10)9-11-7-4-2-3-5-8(7)12-9/h2-6H,10H2,1H3 CH$LINK: CAS 177407-14-6 CH$LINK: INCHIKEY LXVJOKQWUUSEEO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015698.txt b/BAFG/MSBNK-BAFG-CSL23111015698.txt index b73cddfc799..3780886fc2a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015698.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015698.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C1=NC2=CC=CC=C2S1)N CH$IUPAC: InChI=1S/C9H10N2S/c1-6(10)9-11-7-4-2-3-5-8(7)12-9/h2-6H,10H2,1H3 CH$LINK: CAS 177407-14-6 CH$LINK: INCHIKEY LXVJOKQWUUSEEO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015699.txt b/BAFG/MSBNK-BAFG-CSL23111015699.txt index 3f47a623cbe..bc97e55ee2d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015699.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015699.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C1=NC2=CC=CC=C2S1)N CH$IUPAC: InChI=1S/C9H10N2S/c1-6(10)9-11-7-4-2-3-5-8(7)12-9/h2-6H,10H2,1H3 CH$LINK: CAS 177407-14-6 CH$LINK: INCHIKEY LXVJOKQWUUSEEO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015700.txt b/BAFG/MSBNK-BAFG-CSL23111015700.txt index 037022b4d7e..e4edb400862 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015700.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015700.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C1=NC2=CC=CC=C2S1)N CH$IUPAC: InChI=1S/C9H10N2S/c1-6(10)9-11-7-4-2-3-5-8(7)12-9/h2-6H,10H2,1H3 CH$LINK: CAS 177407-14-6 CH$LINK: INCHIKEY LXVJOKQWUUSEEO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015701.txt b/BAFG/MSBNK-BAFG-CSL23111015701.txt index 25889936dec..c91ed0b9d45 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015701.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015701.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C1=NC2=CC=CC=C2S1)N CH$IUPAC: InChI=1S/C9H10N2S/c1-6(10)9-11-7-4-2-3-5-8(7)12-9/h2-6H,10H2,1H3 CH$LINK: CAS 177407-14-6 CH$LINK: INCHIKEY LXVJOKQWUUSEEO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015702.txt b/BAFG/MSBNK-BAFG-CSL23111015702.txt index cf6d494febe..a4eb4435f69 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015702.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015702.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C1=NC2=CC=CC=C2S1)N CH$IUPAC: InChI=1S/C9H10N2S/c1-6(10)9-11-7-4-2-3-5-8(7)12-9/h2-6H,10H2,1H3 CH$LINK: CAS 177407-14-6 CH$LINK: INCHIKEY LXVJOKQWUUSEEO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015703.txt b/BAFG/MSBNK-BAFG-CSL23111015703.txt index a7a50a3bec4..25a14e9128a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015703.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015703.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CN(CCN1CCOCC(=O)O)[C@H](C2=CC=CC=C2)C3=CC=C(C=C3)Cl CH$IUPAC: InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26)/t21-/m1/s1 CH$LINK: CAS 130018-77-8 CH$LINK: INCHIKEY ZKLPARSLTMPFCP-OAQYLSRUSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015704.txt b/BAFG/MSBNK-BAFG-CSL23111015704.txt index ed7d74a1fb4..a2e1e72e2c2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015704.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015704.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CN(CCN1CCOCC(=O)O)[C@H](C2=CC=CC=C2)C3=CC=C(C=C3)Cl CH$IUPAC: InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26)/t21-/m1/s1 CH$LINK: CAS 130018-77-8 CH$LINK: INCHIKEY ZKLPARSLTMPFCP-OAQYLSRUSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015705.txt b/BAFG/MSBNK-BAFG-CSL23111015705.txt index d8c1cd2a0cc..53b7183b769 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015705.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015705.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CN(CCN1CCOCC(=O)O)[C@H](C2=CC=CC=C2)C3=CC=C(C=C3)Cl CH$IUPAC: InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26)/t21-/m1/s1 CH$LINK: CAS 130018-77-8 CH$LINK: INCHIKEY ZKLPARSLTMPFCP-OAQYLSRUSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015706.txt b/BAFG/MSBNK-BAFG-CSL23111015706.txt index ddea1a5b302..b9f6ca7cbcf 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015706.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015706.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CN(CCN1CCOCC(=O)O)[C@H](C2=CC=CC=C2)C3=CC=C(C=C3)Cl CH$IUPAC: InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26)/t21-/m1/s1 CH$LINK: CAS 130018-77-8 CH$LINK: INCHIKEY ZKLPARSLTMPFCP-OAQYLSRUSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015707.txt b/BAFG/MSBNK-BAFG-CSL23111015707.txt index 51ebf9bdafb..cfd1c1ce337 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015707.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015707.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CN(CCN1CCOCC(=O)O)[C@H](C2=CC=CC=C2)C3=CC=C(C=C3)Cl CH$IUPAC: InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26)/t21-/m1/s1 CH$LINK: CAS 130018-77-8 CH$LINK: INCHIKEY ZKLPARSLTMPFCP-OAQYLSRUSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015708.txt b/BAFG/MSBNK-BAFG-CSL23111015708.txt index 878d747c62d..edd0d97c722 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015708.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015708.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CN(CCN1CCOCC(=O)O)[C@H](C2=CC=CC=C2)C3=CC=C(C=C3)Cl CH$IUPAC: InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26)/t21-/m1/s1 CH$LINK: CAS 130018-77-8 CH$LINK: INCHIKEY ZKLPARSLTMPFCP-OAQYLSRUSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015709.txt b/BAFG/MSBNK-BAFG-CSL23111015709.txt index e69016fc261..17f898d8cfa 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015709.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015709.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CN(CCN1CCOCC(=O)O)[C@H](C2=CC=CC=C2)C3=CC=C(C=C3)Cl CH$IUPAC: InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26)/t21-/m1/s1 CH$LINK: CAS 130018-77-8 CH$LINK: INCHIKEY ZKLPARSLTMPFCP-OAQYLSRUSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015710.txt b/BAFG/MSBNK-BAFG-CSL23111015710.txt index 1a0717146fd..a6ab29ecc15 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015710.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015710.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CN(CCN1CCOCC(=O)O)[C@H](C2=CC=CC=C2)C3=CC=C(C=C3)Cl CH$IUPAC: InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26)/t21-/m1/s1 CH$LINK: CAS 130018-77-8 CH$LINK: INCHIKEY ZKLPARSLTMPFCP-OAQYLSRUSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015711.txt b/BAFG/MSBNK-BAFG-CSL23111015711.txt index fc810f46da8..97df8e2ae80 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015711.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015711.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CN(CCN1CCOCC(=O)O)[C@H](C2=CC=CC=C2)C3=CC=C(C=C3)Cl CH$IUPAC: InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26)/t21-/m1/s1 CH$LINK: CAS 130018-77-8 CH$LINK: INCHIKEY ZKLPARSLTMPFCP-OAQYLSRUSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015712.txt b/BAFG/MSBNK-BAFG-CSL23111015712.txt index ed1da84f0cb..c2f152224c8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015712.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015712.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CN(CCN1CCOCC(=O)O)[C@H](C2=CC=CC=C2)C3=CC=C(C=C3)Cl CH$IUPAC: InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26)/t21-/m1/s1 CH$LINK: CAS 130018-77-8 CH$LINK: INCHIKEY ZKLPARSLTMPFCP-OAQYLSRUSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015713.txt b/BAFG/MSBNK-BAFG-CSL23111015713.txt index df76c76b835..9134161ac80 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015713.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015713.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CN(CCN1CCOCC(=O)O)[C@H](C2=CC=CC=C2)C3=CC=C(C=C3)Cl CH$IUPAC: InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26)/t21-/m1/s1 CH$LINK: CAS 130018-77-8 CH$LINK: INCHIKEY ZKLPARSLTMPFCP-OAQYLSRUSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015714.txt b/BAFG/MSBNK-BAFG-CSL23111015714.txt index 62b1e2b0f59..83efe5b30b0 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015714.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015714.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CN(CCN1CCOCC(=O)O)[C@H](C2=CC=CC=C2)C3=CC=C(C=C3)Cl CH$IUPAC: InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26)/t21-/m1/s1 CH$LINK: CAS 130018-77-8 CH$LINK: INCHIKEY ZKLPARSLTMPFCP-OAQYLSRUSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015715.txt b/BAFG/MSBNK-BAFG-CSL23111015715.txt index 72ad6d1db51..1ecb1449346 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015715.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015715.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CN(CCN1CCOCC(=O)O)[C@H](C2=CC=CC=C2)C3=CC=C(C=C3)Cl CH$IUPAC: InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26)/t21-/m1/s1 CH$LINK: CAS 130018-77-8 CH$LINK: INCHIKEY ZKLPARSLTMPFCP-OAQYLSRUSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015716.txt b/BAFG/MSBNK-BAFG-CSL23111015716.txt index 7b0323e1f64..667154cba68 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015716.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015716.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CN(CCN1CCOCC(=O)O)[C@H](C2=CC=CC=C2)C3=CC=C(C=C3)Cl CH$IUPAC: InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26)/t21-/m1/s1 CH$LINK: CAS 130018-77-8 CH$LINK: INCHIKEY ZKLPARSLTMPFCP-OAQYLSRUSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015717.txt b/BAFG/MSBNK-BAFG-CSL23111015717.txt index f7118e98f8e..5a8264f1015 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015717.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015717.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CN(CCN1CCOCC(=O)O)[C@H](C2=CC=CC=C2)C3=CC=C(C=C3)Cl CH$IUPAC: InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26)/t21-/m1/s1 CH$LINK: CAS 130018-77-8 CH$LINK: INCHIKEY ZKLPARSLTMPFCP-OAQYLSRUSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015718.txt b/BAFG/MSBNK-BAFG-CSL23111015718.txt index 9f3e7b94e5c..a63e77a8749 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015718.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015718.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CN(CCN1CCOCC(=O)O)[C@H](C2=CC=CC=C2)C3=CC=C(C=C3)Cl CH$IUPAC: InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26)/t21-/m1/s1 CH$LINK: CAS 130018-77-8 CH$LINK: INCHIKEY ZKLPARSLTMPFCP-OAQYLSRUSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015719.txt b/BAFG/MSBNK-BAFG-CSL23111015719.txt index 275447501ba..d359058c1b8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015719.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015719.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCN(CCOc1c(cc(cc1Cl)Cl)Cl)C(=O)n2ccnc2 CH$IUPAC: InChI=1S/C15H16Cl3N3O2/c1-2-4-20(15(22)21-5-3-19-10-21)6-7-23-14-12(17)8-11(16)9-13(14)18/h3,5,8-10H,2,4,6-7H2,1H3 CH$LINK: CAS 67747-09-5 CH$LINK: INCHIKEY TVLSRXXIMLFWEO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002341; Organic compounds; Benzenoids; Phenol ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015720.txt b/BAFG/MSBNK-BAFG-CSL23111015720.txt index c4547f5250e..a3466d1f6d4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015720.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015720.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCN(CCOc1c(cc(cc1Cl)Cl)Cl)C(=O)n2ccnc2 CH$IUPAC: InChI=1S/C15H16Cl3N3O2/c1-2-4-20(15(22)21-5-3-19-10-21)6-7-23-14-12(17)8-11(16)9-13(14)18/h3,5,8-10H,2,4,6-7H2,1H3 CH$LINK: CAS 67747-09-5 CH$LINK: INCHIKEY TVLSRXXIMLFWEO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002341; Organic compounds; Benzenoids; Phenol ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015721.txt b/BAFG/MSBNK-BAFG-CSL23111015721.txt index 07c576dada0..92e42e57cc5 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015721.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015721.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCN(CCOc1c(cc(cc1Cl)Cl)Cl)C(=O)n2ccnc2 CH$IUPAC: InChI=1S/C15H16Cl3N3O2/c1-2-4-20(15(22)21-5-3-19-10-21)6-7-23-14-12(17)8-11(16)9-13(14)18/h3,5,8-10H,2,4,6-7H2,1H3 CH$LINK: CAS 67747-09-5 CH$LINK: INCHIKEY TVLSRXXIMLFWEO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002341; Organic compounds; Benzenoids; Phenol ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015722.txt b/BAFG/MSBNK-BAFG-CSL23111015722.txt index b97a94c81af..c485096fc33 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015722.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015722.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCN(CCOc1c(cc(cc1Cl)Cl)Cl)C(=O)n2ccnc2 CH$IUPAC: InChI=1S/C15H16Cl3N3O2/c1-2-4-20(15(22)21-5-3-19-10-21)6-7-23-14-12(17)8-11(16)9-13(14)18/h3,5,8-10H,2,4,6-7H2,1H3 CH$LINK: CAS 67747-09-5 CH$LINK: INCHIKEY TVLSRXXIMLFWEO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002341; Organic compounds; Benzenoids; Phenol ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015723.txt b/BAFG/MSBNK-BAFG-CSL23111015723.txt index fdc8fc305fd..bce180f4edb 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015723.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015723.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCN(CCOc1c(cc(cc1Cl)Cl)Cl)C(=O)n2ccnc2 CH$IUPAC: InChI=1S/C15H16Cl3N3O2/c1-2-4-20(15(22)21-5-3-19-10-21)6-7-23-14-12(17)8-11(16)9-13(14)18/h3,5,8-10H,2,4,6-7H2,1H3 CH$LINK: CAS 67747-09-5 CH$LINK: INCHIKEY TVLSRXXIMLFWEO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002341; Organic compounds; Benzenoids; Phenol ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015724.txt b/BAFG/MSBNK-BAFG-CSL23111015724.txt index db543de9f60..28dbe8b569e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015724.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015724.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCN(CCOc1c(cc(cc1Cl)Cl)Cl)C(=O)n2ccnc2 CH$IUPAC: InChI=1S/C15H16Cl3N3O2/c1-2-4-20(15(22)21-5-3-19-10-21)6-7-23-14-12(17)8-11(16)9-13(14)18/h3,5,8-10H,2,4,6-7H2,1H3 CH$LINK: CAS 67747-09-5 CH$LINK: INCHIKEY TVLSRXXIMLFWEO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002341; Organic compounds; Benzenoids; Phenol ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015725.txt b/BAFG/MSBNK-BAFG-CSL23111015725.txt index 44f271fd346..2bf4cd70a57 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015725.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015725.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCN(CCOc1c(cc(cc1Cl)Cl)Cl)C(=O)n2ccnc2 CH$IUPAC: InChI=1S/C15H16Cl3N3O2/c1-2-4-20(15(22)21-5-3-19-10-21)6-7-23-14-12(17)8-11(16)9-13(14)18/h3,5,8-10H,2,4,6-7H2,1H3 CH$LINK: CAS 67747-09-5 CH$LINK: INCHIKEY TVLSRXXIMLFWEO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002341; Organic compounds; Benzenoids; Phenol ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015726.txt b/BAFG/MSBNK-BAFG-CSL23111015726.txt index 13456e25b54..fdb6783ca2e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015726.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015726.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCN(CCOc1c(cc(cc1Cl)Cl)Cl)C(=O)n2ccnc2 CH$IUPAC: InChI=1S/C15H16Cl3N3O2/c1-2-4-20(15(22)21-5-3-19-10-21)6-7-23-14-12(17)8-11(16)9-13(14)18/h3,5,8-10H,2,4,6-7H2,1H3 CH$LINK: CAS 67747-09-5 CH$LINK: INCHIKEY TVLSRXXIMLFWEO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002341; Organic compounds; Benzenoids; Phenol ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015727.txt b/BAFG/MSBNK-BAFG-CSL23111015727.txt index 918f27fe836..16a75588eb9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015727.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015727.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCN(CCOc1c(cc(cc1Cl)Cl)Cl)C(=O)n2ccnc2 CH$IUPAC: InChI=1S/C15H16Cl3N3O2/c1-2-4-20(15(22)21-5-3-19-10-21)6-7-23-14-12(17)8-11(16)9-13(14)18/h3,5,8-10H,2,4,6-7H2,1H3 CH$LINK: CAS 67747-09-5 CH$LINK: INCHIKEY TVLSRXXIMLFWEO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002341; Organic compounds; Benzenoids; Phenol ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015728.txt b/BAFG/MSBNK-BAFG-CSL23111015728.txt index f5efcd48c29..d90f09f1faa 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015728.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015728.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCN(CCOc1c(cc(cc1Cl)Cl)Cl)C(=O)n2ccnc2 CH$IUPAC: InChI=1S/C15H16Cl3N3O2/c1-2-4-20(15(22)21-5-3-19-10-21)6-7-23-14-12(17)8-11(16)9-13(14)18/h3,5,8-10H,2,4,6-7H2,1H3 CH$LINK: CAS 67747-09-5 CH$LINK: INCHIKEY TVLSRXXIMLFWEO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002341; Organic compounds; Benzenoids; Phenol ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015729.txt b/BAFG/MSBNK-BAFG-CSL23111015729.txt index f78e3f95485..ace0761940b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015729.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015729.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCN(CCOc1c(cc(cc1Cl)Cl)Cl)C(=O)n2ccnc2 CH$IUPAC: InChI=1S/C15H16Cl3N3O2/c1-2-4-20(15(22)21-5-3-19-10-21)6-7-23-14-12(17)8-11(16)9-13(14)18/h3,5,8-10H,2,4,6-7H2,1H3 CH$LINK: CAS 67747-09-5 CH$LINK: INCHIKEY TVLSRXXIMLFWEO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002341; Organic compounds; Benzenoids; Phenol ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015730.txt b/BAFG/MSBNK-BAFG-CSL23111015730.txt index 6fb4eeb46df..701f0012776 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015730.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015730.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCN(CCOc1c(cc(cc1Cl)Cl)Cl)C(=O)n2ccnc2 CH$IUPAC: InChI=1S/C15H16Cl3N3O2/c1-2-4-20(15(22)21-5-3-19-10-21)6-7-23-14-12(17)8-11(16)9-13(14)18/h3,5,8-10H,2,4,6-7H2,1H3 CH$LINK: CAS 67747-09-5 CH$LINK: INCHIKEY TVLSRXXIMLFWEO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002341; Organic compounds; Benzenoids; Phenol ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015731.txt b/BAFG/MSBNK-BAFG-CSL23111015731.txt index e7c4d073295..b32f3d68286 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015731.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015731.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCN(CCOc1c(cc(cc1Cl)Cl)Cl)C(=O)n2ccnc2 CH$IUPAC: InChI=1S/C15H16Cl3N3O2/c1-2-4-20(15(22)21-5-3-19-10-21)6-7-23-14-12(17)8-11(16)9-13(14)18/h3,5,8-10H,2,4,6-7H2,1H3 CH$LINK: CAS 67747-09-5 CH$LINK: INCHIKEY TVLSRXXIMLFWEO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002341; Organic compounds; Benzenoids; Phenol ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015732.txt b/BAFG/MSBNK-BAFG-CSL23111015732.txt index 67d89279aa0..0e8e0dd75c7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015732.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015732.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCN(CCOc1c(cc(cc1Cl)Cl)Cl)C(=O)n2ccnc2 CH$IUPAC: InChI=1S/C15H16Cl3N3O2/c1-2-4-20(15(22)21-5-3-19-10-21)6-7-23-14-12(17)8-11(16)9-13(14)18/h3,5,8-10H,2,4,6-7H2,1H3 CH$LINK: CAS 67747-09-5 CH$LINK: INCHIKEY TVLSRXXIMLFWEO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002341; Organic compounds; Benzenoids; Phenol ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015733.txt b/BAFG/MSBNK-BAFG-CSL23111015733.txt index 7647fed503d..756c8164778 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015733.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015733.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCN(CCOc1c(cc(cc1Cl)Cl)Cl)C(=O)n2ccnc2 CH$IUPAC: InChI=1S/C15H16Cl3N3O2/c1-2-4-20(15(22)21-5-3-19-10-21)6-7-23-14-12(17)8-11(16)9-13(14)18/h3,5,8-10H,2,4,6-7H2,1H3 CH$LINK: CAS 67747-09-5 CH$LINK: INCHIKEY TVLSRXXIMLFWEO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002341; Organic compounds; Benzenoids; Phenol ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015734.txt b/BAFG/MSBNK-BAFG-CSL23111015734.txt index 15191fd9844..d0e126435c4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015734.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015734.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCN(CCOc1c(cc(cc1Cl)Cl)Cl)C(=O)n2ccnc2 CH$IUPAC: InChI=1S/C15H16Cl3N3O2/c1-2-4-20(15(22)21-5-3-19-10-21)6-7-23-14-12(17)8-11(16)9-13(14)18/h3,5,8-10H,2,4,6-7H2,1H3 CH$LINK: CAS 67747-09-5 CH$LINK: INCHIKEY TVLSRXXIMLFWEO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002341; Organic compounds; Benzenoids; Phenol ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015735.txt b/BAFG/MSBNK-BAFG-CSL23111015735.txt index a4cbe9925b2..2f20deca9ae 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015735.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015735.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=CC=CC=C1NC(=O)NC2=CC=CC=C2C CH$IUPAC: InChI=1S/C15H16N2O/c1-11-7-3-5-9-13(11)16-15(18)17-14-10-6-4-8-12(14)2/h3-10H,1-2H3,(H2,16,17,18) CH$LINK: CAS 617-07-2 CH$LINK: INCHIKEY WVYBLYKUAKXDLA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015736.txt b/BAFG/MSBNK-BAFG-CSL23111015736.txt index 776005589ea..44e9e8a9568 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015736.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015736.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=CC=CC=C1NC(=O)NC2=CC=CC=C2C CH$IUPAC: InChI=1S/C15H16N2O/c1-11-7-3-5-9-13(11)16-15(18)17-14-10-6-4-8-12(14)2/h3-10H,1-2H3,(H2,16,17,18) CH$LINK: CAS 617-07-2 CH$LINK: INCHIKEY WVYBLYKUAKXDLA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015737.txt b/BAFG/MSBNK-BAFG-CSL23111015737.txt index 8306671e9e2..6fcc3b8aa73 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015737.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015737.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=CC=CC=C1NC(=O)NC2=CC=CC=C2C CH$IUPAC: InChI=1S/C15H16N2O/c1-11-7-3-5-9-13(11)16-15(18)17-14-10-6-4-8-12(14)2/h3-10H,1-2H3,(H2,16,17,18) CH$LINK: CAS 617-07-2 CH$LINK: INCHIKEY WVYBLYKUAKXDLA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015738.txt b/BAFG/MSBNK-BAFG-CSL23111015738.txt index ecb0daea514..8158c9ee842 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015738.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015738.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=CC=CC=C1NC(=O)NC2=CC=CC=C2C CH$IUPAC: InChI=1S/C15H16N2O/c1-11-7-3-5-9-13(11)16-15(18)17-14-10-6-4-8-12(14)2/h3-10H,1-2H3,(H2,16,17,18) CH$LINK: CAS 617-07-2 CH$LINK: INCHIKEY WVYBLYKUAKXDLA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015739.txt b/BAFG/MSBNK-BAFG-CSL23111015739.txt index 1dc1bc6049e..9354ce6a7d2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015739.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015739.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=CC=CC=C1NC(=O)NC2=CC=CC=C2C CH$IUPAC: InChI=1S/C15H16N2O/c1-11-7-3-5-9-13(11)16-15(18)17-14-10-6-4-8-12(14)2/h3-10H,1-2H3,(H2,16,17,18) CH$LINK: CAS 617-07-2 CH$LINK: INCHIKEY WVYBLYKUAKXDLA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015740.txt b/BAFG/MSBNK-BAFG-CSL23111015740.txt index d0166e64296..c54564d425b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015740.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015740.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=CC=CC=C1NC(=O)NC2=CC=CC=C2C CH$IUPAC: InChI=1S/C15H16N2O/c1-11-7-3-5-9-13(11)16-15(18)17-14-10-6-4-8-12(14)2/h3-10H,1-2H3,(H2,16,17,18) CH$LINK: CAS 617-07-2 CH$LINK: INCHIKEY WVYBLYKUAKXDLA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015741.txt b/BAFG/MSBNK-BAFG-CSL23111015741.txt index 5b42f92f16e..01467526527 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015741.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015741.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=CC=CC=C1NC(=O)NC2=CC=CC=C2C CH$IUPAC: InChI=1S/C15H16N2O/c1-11-7-3-5-9-13(11)16-15(18)17-14-10-6-4-8-12(14)2/h3-10H,1-2H3,(H2,16,17,18) CH$LINK: CAS 617-07-2 CH$LINK: INCHIKEY WVYBLYKUAKXDLA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015742.txt b/BAFG/MSBNK-BAFG-CSL23111015742.txt index 2b212731024..97fb093a3a5 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015742.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015742.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=CC=CC=C1NC(=O)NC2=CC=CC=C2C CH$IUPAC: InChI=1S/C15H16N2O/c1-11-7-3-5-9-13(11)16-15(18)17-14-10-6-4-8-12(14)2/h3-10H,1-2H3,(H2,16,17,18) CH$LINK: CAS 617-07-2 CH$LINK: INCHIKEY WVYBLYKUAKXDLA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015743.txt b/BAFG/MSBNK-BAFG-CSL23111015743.txt index d9612fcf26c..c8150c3ec55 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015743.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015743.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=CC=CC=C1NC(=O)NC2=CC=CC=C2C CH$IUPAC: InChI=1S/C15H16N2O/c1-11-7-3-5-9-13(11)16-15(18)17-14-10-6-4-8-12(14)2/h3-10H,1-2H3,(H2,16,17,18) CH$LINK: CAS 617-07-2 CH$LINK: INCHIKEY WVYBLYKUAKXDLA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015744.txt b/BAFG/MSBNK-BAFG-CSL23111015744.txt index defe41579ac..05ac7d2ba3f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015744.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015744.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=CC=CC=C1NC(=O)NC2=CC=CC=C2C CH$IUPAC: InChI=1S/C15H16N2O/c1-11-7-3-5-9-13(11)16-15(18)17-14-10-6-4-8-12(14)2/h3-10H,1-2H3,(H2,16,17,18) CH$LINK: CAS 617-07-2 CH$LINK: INCHIKEY WVYBLYKUAKXDLA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015745.txt b/BAFG/MSBNK-BAFG-CSL23111015745.txt index 4905440fce0..4c49d284317 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015745.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015745.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=CC=CC=C1NC(=O)NC2=CC=CC=C2C CH$IUPAC: InChI=1S/C15H16N2O/c1-11-7-3-5-9-13(11)16-15(18)17-14-10-6-4-8-12(14)2/h3-10H,1-2H3,(H2,16,17,18) CH$LINK: CAS 617-07-2 CH$LINK: INCHIKEY WVYBLYKUAKXDLA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015746.txt b/BAFG/MSBNK-BAFG-CSL23111015746.txt index 703e629c977..1eaa1bfc5d4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015746.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015746.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=CC=CC=C1NC(=O)NC2=CC=CC=C2C CH$IUPAC: InChI=1S/C15H16N2O/c1-11-7-3-5-9-13(11)16-15(18)17-14-10-6-4-8-12(14)2/h3-10H,1-2H3,(H2,16,17,18) CH$LINK: CAS 617-07-2 CH$LINK: INCHIKEY WVYBLYKUAKXDLA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015747.txt b/BAFG/MSBNK-BAFG-CSL23111015747.txt index 5fe116f5e60..b4c5af78b6b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015747.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015747.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=CC=CC=C1NC(=O)NC2=CC=CC=C2C CH$IUPAC: InChI=1S/C15H16N2O/c1-11-7-3-5-9-13(11)16-15(18)17-14-10-6-4-8-12(14)2/h3-10H,1-2H3,(H2,16,17,18) CH$LINK: CAS 617-07-2 CH$LINK: INCHIKEY WVYBLYKUAKXDLA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015748.txt b/BAFG/MSBNK-BAFG-CSL23111015748.txt index 772467c4bf0..7b2155801ec 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015748.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015748.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=CC=CC=C1NC(=O)NC2=CC=CC=C2C CH$IUPAC: InChI=1S/C15H16N2O/c1-11-7-3-5-9-13(11)16-15(18)17-14-10-6-4-8-12(14)2/h3-10H,1-2H3,(H2,16,17,18) CH$LINK: CAS 617-07-2 CH$LINK: INCHIKEY WVYBLYKUAKXDLA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015749.txt b/BAFG/MSBNK-BAFG-CSL23111015749.txt index 5da9f7095a0..d341bc80fe5 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015749.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015749.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=CC=CC=C1NC(=O)NC2=CC=CC=C2C CH$IUPAC: InChI=1S/C15H16N2O/c1-11-7-3-5-9-13(11)16-15(18)17-14-10-6-4-8-12(14)2/h3-10H,1-2H3,(H2,16,17,18) CH$LINK: CAS 617-07-2 CH$LINK: INCHIKEY WVYBLYKUAKXDLA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015750.txt b/BAFG/MSBNK-BAFG-CSL23111015750.txt index e920565c514..c1202d31c52 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015750.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015750.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=CC=CC=C1NC(=O)NC2=CC=CC=C2C CH$IUPAC: InChI=1S/C15H16N2O/c1-11-7-3-5-9-13(11)16-15(18)17-14-10-6-4-8-12(14)2/h3-10H,1-2H3,(H2,16,17,18) CH$LINK: CAS 617-07-2 CH$LINK: INCHIKEY WVYBLYKUAKXDLA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015751.txt b/BAFG/MSBNK-BAFG-CSL23111015751.txt index d0dbb6be4f4..c96bf32fe5d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015751.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015751.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cc2ccc(c(c2nc1)C(=O)O)Cl CH$IUPAC: InChI=1S/C11H8ClNO2/c1-6-4-7-2-3-8(12)9(11(14)15)10(7)13-5-6/h2-5H,1H3,(H,14,15) CH$LINK: CAS 90717-03-6 CH$LINK: INCHIKEY ALZOLUNSQWINIR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002552; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Quinoline carboxylic acids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015752.txt b/BAFG/MSBNK-BAFG-CSL23111015752.txt index 8ea5d59acc9..5b89cf79208 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015752.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015752.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cc2ccc(c(c2nc1)C(=O)O)Cl CH$IUPAC: InChI=1S/C11H8ClNO2/c1-6-4-7-2-3-8(12)9(11(14)15)10(7)13-5-6/h2-5H,1H3,(H,14,15) CH$LINK: CAS 90717-03-6 CH$LINK: INCHIKEY ALZOLUNSQWINIR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002552; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Quinoline carboxylic acids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015753.txt b/BAFG/MSBNK-BAFG-CSL23111015753.txt index 34e38433cf2..0d6aa82adbe 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015753.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015753.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cc2ccc(c(c2nc1)C(=O)O)Cl CH$IUPAC: InChI=1S/C11H8ClNO2/c1-6-4-7-2-3-8(12)9(11(14)15)10(7)13-5-6/h2-5H,1H3,(H,14,15) CH$LINK: CAS 90717-03-6 CH$LINK: INCHIKEY ALZOLUNSQWINIR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002552; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Quinoline carboxylic acids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015754.txt b/BAFG/MSBNK-BAFG-CSL23111015754.txt index e45121faab0..e309d69f137 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015754.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015754.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cc2ccc(c(c2nc1)C(=O)O)Cl CH$IUPAC: InChI=1S/C11H8ClNO2/c1-6-4-7-2-3-8(12)9(11(14)15)10(7)13-5-6/h2-5H,1H3,(H,14,15) CH$LINK: CAS 90717-03-6 CH$LINK: INCHIKEY ALZOLUNSQWINIR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002552; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Quinoline carboxylic acids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015755.txt b/BAFG/MSBNK-BAFG-CSL23111015755.txt index 2a56f0d5c42..aaa7ad9f525 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015755.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015755.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cc2ccc(c(c2nc1)C(=O)O)Cl CH$IUPAC: InChI=1S/C11H8ClNO2/c1-6-4-7-2-3-8(12)9(11(14)15)10(7)13-5-6/h2-5H,1H3,(H,14,15) CH$LINK: CAS 90717-03-6 CH$LINK: INCHIKEY ALZOLUNSQWINIR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002552; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Quinoline carboxylic acids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015756.txt b/BAFG/MSBNK-BAFG-CSL23111015756.txt index de6d7ecfb32..6f985103304 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015756.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015756.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cc2ccc(c(c2nc1)C(=O)O)Cl CH$IUPAC: InChI=1S/C11H8ClNO2/c1-6-4-7-2-3-8(12)9(11(14)15)10(7)13-5-6/h2-5H,1H3,(H,14,15) CH$LINK: CAS 90717-03-6 CH$LINK: INCHIKEY ALZOLUNSQWINIR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002552; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Quinoline carboxylic acids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015757.txt b/BAFG/MSBNK-BAFG-CSL23111015757.txt index 077bd45ad03..ba9d5128910 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015757.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015757.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cc2ccc(c(c2nc1)C(=O)O)Cl CH$IUPAC: InChI=1S/C11H8ClNO2/c1-6-4-7-2-3-8(12)9(11(14)15)10(7)13-5-6/h2-5H,1H3,(H,14,15) CH$LINK: CAS 90717-03-6 CH$LINK: INCHIKEY ALZOLUNSQWINIR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002552; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Quinoline carboxylic acids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015758.txt b/BAFG/MSBNK-BAFG-CSL23111015758.txt index 44922f27be4..7f68a54fc9c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015758.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015758.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cc2ccc(c(c2nc1)C(=O)O)Cl CH$IUPAC: InChI=1S/C11H8ClNO2/c1-6-4-7-2-3-8(12)9(11(14)15)10(7)13-5-6/h2-5H,1H3,(H,14,15) CH$LINK: CAS 90717-03-6 CH$LINK: INCHIKEY ALZOLUNSQWINIR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002552; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Quinoline carboxylic acids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015759.txt b/BAFG/MSBNK-BAFG-CSL23111015759.txt index 65eeb90a036..1dd6c4ece96 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015759.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015759.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cc2ccc(c(c2nc1)C(=O)O)Cl CH$IUPAC: InChI=1S/C11H8ClNO2/c1-6-4-7-2-3-8(12)9(11(14)15)10(7)13-5-6/h2-5H,1H3,(H,14,15) CH$LINK: CAS 90717-03-6 CH$LINK: INCHIKEY ALZOLUNSQWINIR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002552; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Quinoline carboxylic acids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015760.txt b/BAFG/MSBNK-BAFG-CSL23111015760.txt index 069bdfe5103..4b3e53f4a2a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015760.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015760.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cc2ccc(c(c2nc1)C(=O)O)Cl CH$IUPAC: InChI=1S/C11H8ClNO2/c1-6-4-7-2-3-8(12)9(11(14)15)10(7)13-5-6/h2-5H,1H3,(H,14,15) CH$LINK: CAS 90717-03-6 CH$LINK: INCHIKEY ALZOLUNSQWINIR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002552; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Quinoline carboxylic acids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015761.txt b/BAFG/MSBNK-BAFG-CSL23111015761.txt index c82bb15f6dc..47d764e44e4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015761.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015761.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cc2ccc(c(c2nc1)C(=O)O)Cl CH$IUPAC: InChI=1S/C11H8ClNO2/c1-6-4-7-2-3-8(12)9(11(14)15)10(7)13-5-6/h2-5H,1H3,(H,14,15) CH$LINK: CAS 90717-03-6 CH$LINK: INCHIKEY ALZOLUNSQWINIR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002552; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Quinoline carboxylic acids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015762.txt b/BAFG/MSBNK-BAFG-CSL23111015762.txt index 79c73bfba75..024689b994d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015762.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015762.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cc2ccc(c(c2nc1)C(=O)O)Cl CH$IUPAC: InChI=1S/C11H8ClNO2/c1-6-4-7-2-3-8(12)9(11(14)15)10(7)13-5-6/h2-5H,1H3,(H,14,15) CH$LINK: CAS 90717-03-6 CH$LINK: INCHIKEY ALZOLUNSQWINIR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002552; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Quinoline carboxylic acids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015763.txt b/BAFG/MSBNK-BAFG-CSL23111015763.txt index 3df010fb834..46b3aa7e2cf 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015763.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015763.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cc2ccc(c(c2nc1)C(=O)O)Cl CH$IUPAC: InChI=1S/C11H8ClNO2/c1-6-4-7-2-3-8(12)9(11(14)15)10(7)13-5-6/h2-5H,1H3,(H,14,15) CH$LINK: CAS 90717-03-6 CH$LINK: INCHIKEY ALZOLUNSQWINIR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002552; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Quinoline carboxylic acids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015764.txt b/BAFG/MSBNK-BAFG-CSL23111015764.txt index a4e70dc3f69..4b50fd94fd3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015764.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015764.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cc2ccc(c(c2nc1)C(=O)O)Cl CH$IUPAC: InChI=1S/C11H8ClNO2/c1-6-4-7-2-3-8(12)9(11(14)15)10(7)13-5-6/h2-5H,1H3,(H,14,15) CH$LINK: CAS 90717-03-6 CH$LINK: INCHIKEY ALZOLUNSQWINIR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002552; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Quinoline carboxylic acids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015765.txt b/BAFG/MSBNK-BAFG-CSL23111015765.txt index daf9327827a..69ede5450f1 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015765.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015765.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cc2ccc(c(c2nc1)C(=O)O)Cl CH$IUPAC: InChI=1S/C11H8ClNO2/c1-6-4-7-2-3-8(12)9(11(14)15)10(7)13-5-6/h2-5H,1H3,(H,14,15) CH$LINK: CAS 90717-03-6 CH$LINK: INCHIKEY ALZOLUNSQWINIR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002552; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Quinoline carboxylic acids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015766.txt b/BAFG/MSBNK-BAFG-CSL23111015766.txt index 307b40b0b6d..528d136e1c0 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015766.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015766.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cc2ccc(c(c2nc1)C(=O)O)Cl CH$IUPAC: InChI=1S/C11H8ClNO2/c1-6-4-7-2-3-8(12)9(11(14)15)10(7)13-5-6/h2-5H,1H3,(H,14,15) CH$LINK: CAS 90717-03-6 CH$LINK: INCHIKEY ALZOLUNSQWINIR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002552; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Quinoline carboxylic acids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015767.txt b/BAFG/MSBNK-BAFG-CSL23111015767.txt index 64719989b29..9cb6f9e28f4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015767.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015767.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(CC)Nc1c(cc(c(c1[N+](=O)[O-])C)C)[N+](=O)[O-] CH$IUPAC: InChI=1S/C13H19N3O4/c1-5-10(6-2)14-12-11(15(17)18)7-8(3)9(4)13(12)16(19)20/h7,10,14H,5-6H2,1-4H3 CH$LINK: CAS 40487-42-1 CH$LINK: INCHIKEY CHIFOSRWCNZCFN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000284; Organic compounds; Benzenoids; Benzene and substituted derivatives; Aniline and substituted anilines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015768.txt b/BAFG/MSBNK-BAFG-CSL23111015768.txt index ed063ed8d2a..d38fec96612 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015768.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015768.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(CC)Nc1c(cc(c(c1[N+](=O)[O-])C)C)[N+](=O)[O-] CH$IUPAC: InChI=1S/C13H19N3O4/c1-5-10(6-2)14-12-11(15(17)18)7-8(3)9(4)13(12)16(19)20/h7,10,14H,5-6H2,1-4H3 CH$LINK: CAS 40487-42-1 CH$LINK: INCHIKEY CHIFOSRWCNZCFN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000284; Organic compounds; Benzenoids; Benzene and substituted derivatives; Aniline and substituted anilines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015769.txt b/BAFG/MSBNK-BAFG-CSL23111015769.txt index e613acdf991..d43bd812643 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015769.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015769.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(CC)Nc1c(cc(c(c1[N+](=O)[O-])C)C)[N+](=O)[O-] CH$IUPAC: InChI=1S/C13H19N3O4/c1-5-10(6-2)14-12-11(15(17)18)7-8(3)9(4)13(12)16(19)20/h7,10,14H,5-6H2,1-4H3 CH$LINK: CAS 40487-42-1 CH$LINK: INCHIKEY CHIFOSRWCNZCFN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000284; Organic compounds; Benzenoids; Benzene and substituted derivatives; Aniline and substituted anilines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015770.txt b/BAFG/MSBNK-BAFG-CSL23111015770.txt index 37522f6b333..174ae2ddc58 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015770.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015770.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(CC)Nc1c(cc(c(c1[N+](=O)[O-])C)C)[N+](=O)[O-] CH$IUPAC: InChI=1S/C13H19N3O4/c1-5-10(6-2)14-12-11(15(17)18)7-8(3)9(4)13(12)16(19)20/h7,10,14H,5-6H2,1-4H3 CH$LINK: CAS 40487-42-1 CH$LINK: INCHIKEY CHIFOSRWCNZCFN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000284; Organic compounds; Benzenoids; Benzene and substituted derivatives; Aniline and substituted anilines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015771.txt b/BAFG/MSBNK-BAFG-CSL23111015771.txt index a96d607cd77..8ef4cb04517 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015771.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015771.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(CC)Nc1c(cc(c(c1[N+](=O)[O-])C)C)[N+](=O)[O-] CH$IUPAC: InChI=1S/C13H19N3O4/c1-5-10(6-2)14-12-11(15(17)18)7-8(3)9(4)13(12)16(19)20/h7,10,14H,5-6H2,1-4H3 CH$LINK: CAS 40487-42-1 CH$LINK: INCHIKEY CHIFOSRWCNZCFN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000284; Organic compounds; Benzenoids; Benzene and substituted derivatives; Aniline and substituted anilines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015772.txt b/BAFG/MSBNK-BAFG-CSL23111015772.txt index b0a43bcba26..0ff79b9f589 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015772.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015772.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(CC)Nc1c(cc(c(c1[N+](=O)[O-])C)C)[N+](=O)[O-] CH$IUPAC: InChI=1S/C13H19N3O4/c1-5-10(6-2)14-12-11(15(17)18)7-8(3)9(4)13(12)16(19)20/h7,10,14H,5-6H2,1-4H3 CH$LINK: CAS 40487-42-1 CH$LINK: INCHIKEY CHIFOSRWCNZCFN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000284; Organic compounds; Benzenoids; Benzene and substituted derivatives; Aniline and substituted anilines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015773.txt b/BAFG/MSBNK-BAFG-CSL23111015773.txt index 12b985331a5..0f985364158 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015773.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015773.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(CC)Nc1c(cc(c(c1[N+](=O)[O-])C)C)[N+](=O)[O-] CH$IUPAC: InChI=1S/C13H19N3O4/c1-5-10(6-2)14-12-11(15(17)18)7-8(3)9(4)13(12)16(19)20/h7,10,14H,5-6H2,1-4H3 CH$LINK: CAS 40487-42-1 CH$LINK: INCHIKEY CHIFOSRWCNZCFN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000284; Organic compounds; Benzenoids; Benzene and substituted derivatives; Aniline and substituted anilines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015774.txt b/BAFG/MSBNK-BAFG-CSL23111015774.txt index 494fc809e62..1e8c24008bd 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015774.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015774.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(CC)Nc1c(cc(c(c1[N+](=O)[O-])C)C)[N+](=O)[O-] CH$IUPAC: InChI=1S/C13H19N3O4/c1-5-10(6-2)14-12-11(15(17)18)7-8(3)9(4)13(12)16(19)20/h7,10,14H,5-6H2,1-4H3 CH$LINK: CAS 40487-42-1 CH$LINK: INCHIKEY CHIFOSRWCNZCFN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000284; Organic compounds; Benzenoids; Benzene and substituted derivatives; Aniline and substituted anilines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015775.txt b/BAFG/MSBNK-BAFG-CSL23111015775.txt index 1b900be0eac..b4d07ea82be 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015775.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015775.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(CC)Nc1c(cc(c(c1[N+](=O)[O-])C)C)[N+](=O)[O-] CH$IUPAC: InChI=1S/C13H19N3O4/c1-5-10(6-2)14-12-11(15(17)18)7-8(3)9(4)13(12)16(19)20/h7,10,14H,5-6H2,1-4H3 CH$LINK: CAS 40487-42-1 CH$LINK: INCHIKEY CHIFOSRWCNZCFN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000284; Organic compounds; Benzenoids; Benzene and substituted derivatives; Aniline and substituted anilines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015776.txt b/BAFG/MSBNK-BAFG-CSL23111015776.txt index a06c42095d6..a0cbacdc06f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015776.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015776.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(CC)Nc1c(cc(c(c1[N+](=O)[O-])C)C)[N+](=O)[O-] CH$IUPAC: InChI=1S/C13H19N3O4/c1-5-10(6-2)14-12-11(15(17)18)7-8(3)9(4)13(12)16(19)20/h7,10,14H,5-6H2,1-4H3 CH$LINK: CAS 40487-42-1 CH$LINK: INCHIKEY CHIFOSRWCNZCFN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000284; Organic compounds; Benzenoids; Benzene and substituted derivatives; Aniline and substituted anilines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015777.txt b/BAFG/MSBNK-BAFG-CSL23111015777.txt index 9bc7f041a0b..610a07a5ffc 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015777.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015777.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(CC)Nc1c(cc(c(c1[N+](=O)[O-])C)C)[N+](=O)[O-] CH$IUPAC: InChI=1S/C13H19N3O4/c1-5-10(6-2)14-12-11(15(17)18)7-8(3)9(4)13(12)16(19)20/h7,10,14H,5-6H2,1-4H3 CH$LINK: CAS 40487-42-1 CH$LINK: INCHIKEY CHIFOSRWCNZCFN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000284; Organic compounds; Benzenoids; Benzene and substituted derivatives; Aniline and substituted anilines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015778.txt b/BAFG/MSBNK-BAFG-CSL23111015778.txt index c93d99aca59..a0f41721a35 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015778.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015778.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(CC)Nc1c(cc(c(c1[N+](=O)[O-])C)C)[N+](=O)[O-] CH$IUPAC: InChI=1S/C13H19N3O4/c1-5-10(6-2)14-12-11(15(17)18)7-8(3)9(4)13(12)16(19)20/h7,10,14H,5-6H2,1-4H3 CH$LINK: CAS 40487-42-1 CH$LINK: INCHIKEY CHIFOSRWCNZCFN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000284; Organic compounds; Benzenoids; Benzene and substituted derivatives; Aniline and substituted anilines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015779.txt b/BAFG/MSBNK-BAFG-CSL23111015779.txt index a6bd0c42479..ae846906e21 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015779.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015779.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(CC)Nc1c(cc(c(c1[N+](=O)[O-])C)C)[N+](=O)[O-] CH$IUPAC: InChI=1S/C13H19N3O4/c1-5-10(6-2)14-12-11(15(17)18)7-8(3)9(4)13(12)16(19)20/h7,10,14H,5-6H2,1-4H3 CH$LINK: CAS 40487-42-1 CH$LINK: INCHIKEY CHIFOSRWCNZCFN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000284; Organic compounds; Benzenoids; Benzene and substituted derivatives; Aniline and substituted anilines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015780.txt b/BAFG/MSBNK-BAFG-CSL23111015780.txt index ce62ea02864..72d465a47fc 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015780.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015780.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(CC)Nc1c(cc(c(c1[N+](=O)[O-])C)C)[N+](=O)[O-] CH$IUPAC: InChI=1S/C13H19N3O4/c1-5-10(6-2)14-12-11(15(17)18)7-8(3)9(4)13(12)16(19)20/h7,10,14H,5-6H2,1-4H3 CH$LINK: CAS 40487-42-1 CH$LINK: INCHIKEY CHIFOSRWCNZCFN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000284; Organic compounds; Benzenoids; Benzene and substituted derivatives; Aniline and substituted anilines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015781.txt b/BAFG/MSBNK-BAFG-CSL23111015781.txt index c81efe0f3c9..694dbc383c7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015781.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015781.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(CC)Nc1c(cc(c(c1[N+](=O)[O-])C)C)[N+](=O)[O-] CH$IUPAC: InChI=1S/C13H19N3O4/c1-5-10(6-2)14-12-11(15(17)18)7-8(3)9(4)13(12)16(19)20/h7,10,14H,5-6H2,1-4H3 CH$LINK: CAS 40487-42-1 CH$LINK: INCHIKEY CHIFOSRWCNZCFN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000284; Organic compounds; Benzenoids; Benzene and substituted derivatives; Aniline and substituted anilines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015782.txt b/BAFG/MSBNK-BAFG-CSL23111015782.txt index 4d541dd11c8..30a5649bf24 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015782.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015782.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(CC)Nc1c(cc(c(c1[N+](=O)[O-])C)C)[N+](=O)[O-] CH$IUPAC: InChI=1S/C13H19N3O4/c1-5-10(6-2)14-12-11(15(17)18)7-8(3)9(4)13(12)16(19)20/h7,10,14H,5-6H2,1-4H3 CH$LINK: CAS 40487-42-1 CH$LINK: INCHIKEY CHIFOSRWCNZCFN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000284; Organic compounds; Benzenoids; Benzene and substituted derivatives; Aniline and substituted anilines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015783.txt b/BAFG/MSBNK-BAFG-CSL23111015783.txt index ca7d6fad431..91682dfa19d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015783.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015783.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC2=NNN=C2C=C1 CH$IUPAC: InChI=1S/C6H5N3/c1-2-4-6-5(3-1)7-9-8-6/h1-4H,(H,7,8,9) CH$LINK: CAS 95-14-7 CH$LINK: INCHIKEY QRUDEWIWKLJBPS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000315; Organic compounds; Organoheterocyclic compounds; Benzotriazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015784.txt b/BAFG/MSBNK-BAFG-CSL23111015784.txt index f0634b57900..5fbb99b2cc3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015784.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015784.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC2=NNN=C2C=C1 CH$IUPAC: InChI=1S/C6H5N3/c1-2-4-6-5(3-1)7-9-8-6/h1-4H,(H,7,8,9) CH$LINK: CAS 95-14-7 CH$LINK: INCHIKEY QRUDEWIWKLJBPS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000315; Organic compounds; Organoheterocyclic compounds; Benzotriazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015785.txt b/BAFG/MSBNK-BAFG-CSL23111015785.txt index 8e3d7ff8ba8..e5d6fef5207 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015785.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015785.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC2=NNN=C2C=C1 CH$IUPAC: InChI=1S/C6H5N3/c1-2-4-6-5(3-1)7-9-8-6/h1-4H,(H,7,8,9) CH$LINK: CAS 95-14-7 CH$LINK: INCHIKEY QRUDEWIWKLJBPS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000315; Organic compounds; Organoheterocyclic compounds; Benzotriazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015786.txt b/BAFG/MSBNK-BAFG-CSL23111015786.txt index 738ac8fd556..d683cd5ee5b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015786.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015786.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC2=NNN=C2C=C1 CH$IUPAC: InChI=1S/C6H5N3/c1-2-4-6-5(3-1)7-9-8-6/h1-4H,(H,7,8,9) CH$LINK: CAS 95-14-7 CH$LINK: INCHIKEY QRUDEWIWKLJBPS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000315; Organic compounds; Organoheterocyclic compounds; Benzotriazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015787.txt b/BAFG/MSBNK-BAFG-CSL23111015787.txt index dbfb97e19a5..9246c48f297 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015787.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015787.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC2=NNN=C2C=C1 CH$IUPAC: InChI=1S/C6H5N3/c1-2-4-6-5(3-1)7-9-8-6/h1-4H,(H,7,8,9) CH$LINK: CAS 95-14-7 CH$LINK: INCHIKEY QRUDEWIWKLJBPS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000315; Organic compounds; Organoheterocyclic compounds; Benzotriazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015788.txt b/BAFG/MSBNK-BAFG-CSL23111015788.txt index 2d353b88687..e89a8c22955 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015788.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015788.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC2=NNN=C2C=C1 CH$IUPAC: InChI=1S/C6H5N3/c1-2-4-6-5(3-1)7-9-8-6/h1-4H,(H,7,8,9) CH$LINK: CAS 95-14-7 CH$LINK: INCHIKEY QRUDEWIWKLJBPS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000315; Organic compounds; Organoheterocyclic compounds; Benzotriazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015789.txt b/BAFG/MSBNK-BAFG-CSL23111015789.txt index bae30e932b1..fda879a2c80 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015789.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015789.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC2=NNN=C2C=C1 CH$IUPAC: InChI=1S/C6H5N3/c1-2-4-6-5(3-1)7-9-8-6/h1-4H,(H,7,8,9) CH$LINK: CAS 95-14-7 CH$LINK: INCHIKEY QRUDEWIWKLJBPS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000315; Organic compounds; Organoheterocyclic compounds; Benzotriazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015790.txt b/BAFG/MSBNK-BAFG-CSL23111015790.txt index beefaf0e30b..bcae8a69d1d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015790.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015790.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC2=NNN=C2C=C1 CH$IUPAC: InChI=1S/C6H5N3/c1-2-4-6-5(3-1)7-9-8-6/h1-4H,(H,7,8,9) CH$LINK: CAS 95-14-7 CH$LINK: INCHIKEY QRUDEWIWKLJBPS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000315; Organic compounds; Organoheterocyclic compounds; Benzotriazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015791.txt b/BAFG/MSBNK-BAFG-CSL23111015791.txt index a2483974853..663cdafb335 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015791.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015791.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC2=NNN=C2C=C1 CH$IUPAC: InChI=1S/C6H5N3/c1-2-4-6-5(3-1)7-9-8-6/h1-4H,(H,7,8,9) CH$LINK: CAS 95-14-7 CH$LINK: INCHIKEY QRUDEWIWKLJBPS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000315; Organic compounds; Organoheterocyclic compounds; Benzotriazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015792.txt b/BAFG/MSBNK-BAFG-CSL23111015792.txt index cdc0b0bfc2a..cd419c38d53 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015792.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015792.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC2=NNN=C2C=C1 CH$IUPAC: InChI=1S/C6H5N3/c1-2-4-6-5(3-1)7-9-8-6/h1-4H,(H,7,8,9) CH$LINK: CAS 95-14-7 CH$LINK: INCHIKEY QRUDEWIWKLJBPS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000315; Organic compounds; Organoheterocyclic compounds; Benzotriazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015793.txt b/BAFG/MSBNK-BAFG-CSL23111015793.txt index d6ec432e8b6..c0eab984dae 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015793.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015793.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC2=NNN=C2C=C1 CH$IUPAC: InChI=1S/C6H5N3/c1-2-4-6-5(3-1)7-9-8-6/h1-4H,(H,7,8,9) CH$LINK: CAS 95-14-7 CH$LINK: INCHIKEY QRUDEWIWKLJBPS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000315; Organic compounds; Organoheterocyclic compounds; Benzotriazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015794.txt b/BAFG/MSBNK-BAFG-CSL23111015794.txt index 024515410b9..ca2e7500d16 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015794.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015794.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC2=NNN=C2C=C1 CH$IUPAC: InChI=1S/C6H5N3/c1-2-4-6-5(3-1)7-9-8-6/h1-4H,(H,7,8,9) CH$LINK: CAS 95-14-7 CH$LINK: INCHIKEY QRUDEWIWKLJBPS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000315; Organic compounds; Organoheterocyclic compounds; Benzotriazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015795.txt b/BAFG/MSBNK-BAFG-CSL23111015795.txt index a7b865b218f..caf49ea4dbc 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015795.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015795.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC2=NNN=C2C=C1 CH$IUPAC: InChI=1S/C6H5N3/c1-2-4-6-5(3-1)7-9-8-6/h1-4H,(H,7,8,9) CH$LINK: CAS 95-14-7 CH$LINK: INCHIKEY QRUDEWIWKLJBPS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000315; Organic compounds; Organoheterocyclic compounds; Benzotriazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015796.txt b/BAFG/MSBNK-BAFG-CSL23111015796.txt index 1031cc4068d..9b201ff8ebf 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015796.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015796.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC2=NNN=C2C=C1 CH$IUPAC: InChI=1S/C6H5N3/c1-2-4-6-5(3-1)7-9-8-6/h1-4H,(H,7,8,9) CH$LINK: CAS 95-14-7 CH$LINK: INCHIKEY QRUDEWIWKLJBPS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000315; Organic compounds; Organoheterocyclic compounds; Benzotriazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015797.txt b/BAFG/MSBNK-BAFG-CSL23111015797.txt index 9bb61a0b49e..17fceefdd07 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015797.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015797.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC2=NNN=C2C=C1 CH$IUPAC: InChI=1S/C6H5N3/c1-2-4-6-5(3-1)7-9-8-6/h1-4H,(H,7,8,9) CH$LINK: CAS 95-14-7 CH$LINK: INCHIKEY QRUDEWIWKLJBPS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000315; Organic compounds; Organoheterocyclic compounds; Benzotriazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015798.txt b/BAFG/MSBNK-BAFG-CSL23111015798.txt index 06045167f1c..6043e805ca8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015798.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015798.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC2=NNN=C2C=C1 CH$IUPAC: InChI=1S/C6H5N3/c1-2-4-6-5(3-1)7-9-8-6/h1-4H,(H,7,8,9) CH$LINK: CAS 95-14-7 CH$LINK: INCHIKEY QRUDEWIWKLJBPS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000315; Organic compounds; Organoheterocyclic compounds; Benzotriazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015799.txt b/BAFG/MSBNK-BAFG-CSL23111015799.txt index 21b5fc952a9..afbe1016f45 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015799.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015799.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CSC(=C1N(C(C)COC)C(=O)CS(=O)(=O)O)C CH$IUPAC: InChI=1S/C12H19NO5S2/c1-8-6-19-10(3)12(8)13(9(2)5-18-4)11(14)7-20(15,16)17/h6,9H,5,7H2,1-4H3,(H,15,16,17) CH$LINK: CAS 205939-58-8 CH$LINK: INCHIKEY YMYKMSAZEZQEER-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004144; Organic compounds; Organoheterocyclic compounds; Heteroaromatic compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015800.txt b/BAFG/MSBNK-BAFG-CSL23111015800.txt index e0dee9f1f4b..d473ab2e73f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015800.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015800.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CSC(=C1N(C(C)COC)C(=O)CS(=O)(=O)O)C CH$IUPAC: InChI=1S/C12H19NO5S2/c1-8-6-19-10(3)12(8)13(9(2)5-18-4)11(14)7-20(15,16)17/h6,9H,5,7H2,1-4H3,(H,15,16,17) CH$LINK: CAS 205939-58-8 CH$LINK: INCHIKEY YMYKMSAZEZQEER-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004144; Organic compounds; Organoheterocyclic compounds; Heteroaromatic compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015801.txt b/BAFG/MSBNK-BAFG-CSL23111015801.txt index 081ff0fdeb1..524b79a58af 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015801.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015801.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CSC(=C1N(C(C)COC)C(=O)CS(=O)(=O)O)C CH$IUPAC: InChI=1S/C12H19NO5S2/c1-8-6-19-10(3)12(8)13(9(2)5-18-4)11(14)7-20(15,16)17/h6,9H,5,7H2,1-4H3,(H,15,16,17) CH$LINK: CAS 205939-58-8 CH$LINK: INCHIKEY YMYKMSAZEZQEER-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004144; Organic compounds; Organoheterocyclic compounds; Heteroaromatic compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015802.txt b/BAFG/MSBNK-BAFG-CSL23111015802.txt index 98f0f5a42f4..21fc48005c3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015802.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015802.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CSC(=C1N(C(C)COC)C(=O)CS(=O)(=O)O)C CH$IUPAC: InChI=1S/C12H19NO5S2/c1-8-6-19-10(3)12(8)13(9(2)5-18-4)11(14)7-20(15,16)17/h6,9H,5,7H2,1-4H3,(H,15,16,17) CH$LINK: CAS 205939-58-8 CH$LINK: INCHIKEY YMYKMSAZEZQEER-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004144; Organic compounds; Organoheterocyclic compounds; Heteroaromatic compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015803.txt b/BAFG/MSBNK-BAFG-CSL23111015803.txt index a277f74eb31..508b60a0375 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015803.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015803.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CSC(=C1N(C(C)COC)C(=O)CS(=O)(=O)O)C CH$IUPAC: InChI=1S/C12H19NO5S2/c1-8-6-19-10(3)12(8)13(9(2)5-18-4)11(14)7-20(15,16)17/h6,9H,5,7H2,1-4H3,(H,15,16,17) CH$LINK: CAS 205939-58-8 CH$LINK: INCHIKEY YMYKMSAZEZQEER-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004144; Organic compounds; Organoheterocyclic compounds; Heteroaromatic compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015804.txt b/BAFG/MSBNK-BAFG-CSL23111015804.txt index 79061272dce..bee2f5ab877 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015804.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015804.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CSC(=C1N(C(C)COC)C(=O)CS(=O)(=O)O)C CH$IUPAC: InChI=1S/C12H19NO5S2/c1-8-6-19-10(3)12(8)13(9(2)5-18-4)11(14)7-20(15,16)17/h6,9H,5,7H2,1-4H3,(H,15,16,17) CH$LINK: CAS 205939-58-8 CH$LINK: INCHIKEY YMYKMSAZEZQEER-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004144; Organic compounds; Organoheterocyclic compounds; Heteroaromatic compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015805.txt b/BAFG/MSBNK-BAFG-CSL23111015805.txt index 8bed951b58e..396172cad3a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015805.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015805.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CSC(=C1N(C(C)COC)C(=O)CS(=O)(=O)O)C CH$IUPAC: InChI=1S/C12H19NO5S2/c1-8-6-19-10(3)12(8)13(9(2)5-18-4)11(14)7-20(15,16)17/h6,9H,5,7H2,1-4H3,(H,15,16,17) CH$LINK: CAS 205939-58-8 CH$LINK: INCHIKEY YMYKMSAZEZQEER-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004144; Organic compounds; Organoheterocyclic compounds; Heteroaromatic compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015806.txt b/BAFG/MSBNK-BAFG-CSL23111015806.txt index 8781f63b11d..23a0e0f6157 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015806.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015806.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CSC(=C1N(C(C)COC)C(=O)CS(=O)(=O)O)C CH$IUPAC: InChI=1S/C12H19NO5S2/c1-8-6-19-10(3)12(8)13(9(2)5-18-4)11(14)7-20(15,16)17/h6,9H,5,7H2,1-4H3,(H,15,16,17) CH$LINK: CAS 205939-58-8 CH$LINK: INCHIKEY YMYKMSAZEZQEER-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004144; Organic compounds; Organoheterocyclic compounds; Heteroaromatic compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015807.txt b/BAFG/MSBNK-BAFG-CSL23111015807.txt index cc5df3e1290..12245b11750 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015807.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015807.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CSC(=C1N(C(C)COC)C(=O)CS(=O)(=O)O)C CH$IUPAC: InChI=1S/C12H19NO5S2/c1-8-6-19-10(3)12(8)13(9(2)5-18-4)11(14)7-20(15,16)17/h6,9H,5,7H2,1-4H3,(H,15,16,17) CH$LINK: CAS 205939-58-8 CH$LINK: INCHIKEY YMYKMSAZEZQEER-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004144; Organic compounds; Organoheterocyclic compounds; Heteroaromatic compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015808.txt b/BAFG/MSBNK-BAFG-CSL23111015808.txt index 119c8cead72..347b690503c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015808.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015808.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CSC(=C1N(C(C)COC)C(=O)CS(=O)(=O)O)C CH$IUPAC: InChI=1S/C12H19NO5S2/c1-8-6-19-10(3)12(8)13(9(2)5-18-4)11(14)7-20(15,16)17/h6,9H,5,7H2,1-4H3,(H,15,16,17) CH$LINK: CAS 205939-58-8 CH$LINK: INCHIKEY YMYKMSAZEZQEER-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004144; Organic compounds; Organoheterocyclic compounds; Heteroaromatic compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015809.txt b/BAFG/MSBNK-BAFG-CSL23111015809.txt index df2545b6503..328abf03aed 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015809.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015809.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CSC(=C1N(C(C)COC)C(=O)CS(=O)(=O)O)C CH$IUPAC: InChI=1S/C12H19NO5S2/c1-8-6-19-10(3)12(8)13(9(2)5-18-4)11(14)7-20(15,16)17/h6,9H,5,7H2,1-4H3,(H,15,16,17) CH$LINK: CAS 205939-58-8 CH$LINK: INCHIKEY YMYKMSAZEZQEER-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004144; Organic compounds; Organoheterocyclic compounds; Heteroaromatic compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015810.txt b/BAFG/MSBNK-BAFG-CSL23111015810.txt index 8e86c34ce17..30c325032a4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015810.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015810.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CSC(=C1N(C(C)COC)C(=O)CS(=O)(=O)O)C CH$IUPAC: InChI=1S/C12H19NO5S2/c1-8-6-19-10(3)12(8)13(9(2)5-18-4)11(14)7-20(15,16)17/h6,9H,5,7H2,1-4H3,(H,15,16,17) CH$LINK: CAS 205939-58-8 CH$LINK: INCHIKEY YMYKMSAZEZQEER-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004144; Organic compounds; Organoheterocyclic compounds; Heteroaromatic compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015811.txt b/BAFG/MSBNK-BAFG-CSL23111015811.txt index 4740032e353..6503bba1f86 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015811.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015811.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CSC(=C1N(C(C)COC)C(=O)CS(=O)(=O)O)C CH$IUPAC: InChI=1S/C12H19NO5S2/c1-8-6-19-10(3)12(8)13(9(2)5-18-4)11(14)7-20(15,16)17/h6,9H,5,7H2,1-4H3,(H,15,16,17) CH$LINK: CAS 205939-58-8 CH$LINK: INCHIKEY YMYKMSAZEZQEER-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004144; Organic compounds; Organoheterocyclic compounds; Heteroaromatic compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015812.txt b/BAFG/MSBNK-BAFG-CSL23111015812.txt index ae272c5b40d..482bf3025eb 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015812.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015812.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CSC(=C1N(C(C)COC)C(=O)CS(=O)(=O)O)C CH$IUPAC: InChI=1S/C12H19NO5S2/c1-8-6-19-10(3)12(8)13(9(2)5-18-4)11(14)7-20(15,16)17/h6,9H,5,7H2,1-4H3,(H,15,16,17) CH$LINK: CAS 205939-58-8 CH$LINK: INCHIKEY YMYKMSAZEZQEER-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004144; Organic compounds; Organoheterocyclic compounds; Heteroaromatic compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015813.txt b/BAFG/MSBNK-BAFG-CSL23111015813.txt index 9bfc33eb22e..0dcb30c99cd 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015813.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015813.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CSC(=C1N(C(C)COC)C(=O)CS(=O)(=O)O)C CH$IUPAC: InChI=1S/C12H19NO5S2/c1-8-6-19-10(3)12(8)13(9(2)5-18-4)11(14)7-20(15,16)17/h6,9H,5,7H2,1-4H3,(H,15,16,17) CH$LINK: CAS 205939-58-8 CH$LINK: INCHIKEY YMYKMSAZEZQEER-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004144; Organic compounds; Organoheterocyclic compounds; Heteroaromatic compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015814.txt b/BAFG/MSBNK-BAFG-CSL23111015814.txt index af6efe28bd4..f603cb70965 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015814.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015814.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CSC(=C1N(C(C)COC)C(=O)CS(=O)(=O)O)C CH$IUPAC: InChI=1S/C12H19NO5S2/c1-8-6-19-10(3)12(8)13(9(2)5-18-4)11(14)7-20(15,16)17/h6,9H,5,7H2,1-4H3,(H,15,16,17) CH$LINK: CAS 205939-58-8 CH$LINK: INCHIKEY YMYKMSAZEZQEER-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004144; Organic compounds; Organoheterocyclic compounds; Heteroaromatic compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015815.txt b/BAFG/MSBNK-BAFG-CSL23111015815.txt index a76660943ba..3cde07ba6fb 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015815.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015815.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C#C)NC(=O)c1cc(cc(c1)Cl)Cl CH$IUPAC: InChI=1S/C12H11Cl2NO/c1-4-12(2,3)15-11(16)8-5-9(13)7-10(14)6-8/h1,5-7H,2-3H3,(H,15,16) CH$LINK: CAS 23950-58-5 CH$LINK: INCHIKEY PHNUZKMIPFFYSO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015816.txt b/BAFG/MSBNK-BAFG-CSL23111015816.txt index 49f226f516a..1dd4da31a52 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015816.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015816.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C#C)NC(=O)c1cc(cc(c1)Cl)Cl CH$IUPAC: InChI=1S/C12H11Cl2NO/c1-4-12(2,3)15-11(16)8-5-9(13)7-10(14)6-8/h1,5-7H,2-3H3,(H,15,16) CH$LINK: CAS 23950-58-5 CH$LINK: INCHIKEY PHNUZKMIPFFYSO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015817.txt b/BAFG/MSBNK-BAFG-CSL23111015817.txt index f39b83041da..888b2c09b68 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015817.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015817.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C#C)NC(=O)c1cc(cc(c1)Cl)Cl CH$IUPAC: InChI=1S/C12H11Cl2NO/c1-4-12(2,3)15-11(16)8-5-9(13)7-10(14)6-8/h1,5-7H,2-3H3,(H,15,16) CH$LINK: CAS 23950-58-5 CH$LINK: INCHIKEY PHNUZKMIPFFYSO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015818.txt b/BAFG/MSBNK-BAFG-CSL23111015818.txt index 49c2809e6c2..0a3db206741 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015818.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015818.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C#C)NC(=O)c1cc(cc(c1)Cl)Cl CH$IUPAC: InChI=1S/C12H11Cl2NO/c1-4-12(2,3)15-11(16)8-5-9(13)7-10(14)6-8/h1,5-7H,2-3H3,(H,15,16) CH$LINK: CAS 23950-58-5 CH$LINK: INCHIKEY PHNUZKMIPFFYSO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015819.txt b/BAFG/MSBNK-BAFG-CSL23111015819.txt index 6029a934a98..56c3213dc74 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015819.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015819.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C#C)NC(=O)c1cc(cc(c1)Cl)Cl CH$IUPAC: InChI=1S/C12H11Cl2NO/c1-4-12(2,3)15-11(16)8-5-9(13)7-10(14)6-8/h1,5-7H,2-3H3,(H,15,16) CH$LINK: CAS 23950-58-5 CH$LINK: INCHIKEY PHNUZKMIPFFYSO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015820.txt b/BAFG/MSBNK-BAFG-CSL23111015820.txt index b05d15a8769..59f5b3db2ef 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015820.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015820.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C#C)NC(=O)c1cc(cc(c1)Cl)Cl CH$IUPAC: InChI=1S/C12H11Cl2NO/c1-4-12(2,3)15-11(16)8-5-9(13)7-10(14)6-8/h1,5-7H,2-3H3,(H,15,16) CH$LINK: CAS 23950-58-5 CH$LINK: INCHIKEY PHNUZKMIPFFYSO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015821.txt b/BAFG/MSBNK-BAFG-CSL23111015821.txt index 1a6559588a0..2fddd298222 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015821.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015821.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C#C)NC(=O)c1cc(cc(c1)Cl)Cl CH$IUPAC: InChI=1S/C12H11Cl2NO/c1-4-12(2,3)15-11(16)8-5-9(13)7-10(14)6-8/h1,5-7H,2-3H3,(H,15,16) CH$LINK: CAS 23950-58-5 CH$LINK: INCHIKEY PHNUZKMIPFFYSO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015822.txt b/BAFG/MSBNK-BAFG-CSL23111015822.txt index 30056237144..ad5f351e3c4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015822.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015822.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C#C)NC(=O)c1cc(cc(c1)Cl)Cl CH$IUPAC: InChI=1S/C12H11Cl2NO/c1-4-12(2,3)15-11(16)8-5-9(13)7-10(14)6-8/h1,5-7H,2-3H3,(H,15,16) CH$LINK: CAS 23950-58-5 CH$LINK: INCHIKEY PHNUZKMIPFFYSO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015823.txt b/BAFG/MSBNK-BAFG-CSL23111015823.txt index 90a9f9fa323..80a4dba4810 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015823.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015823.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C#C)NC(=O)c1cc(cc(c1)Cl)Cl CH$IUPAC: InChI=1S/C12H11Cl2NO/c1-4-12(2,3)15-11(16)8-5-9(13)7-10(14)6-8/h1,5-7H,2-3H3,(H,15,16) CH$LINK: CAS 23950-58-5 CH$LINK: INCHIKEY PHNUZKMIPFFYSO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015824.txt b/BAFG/MSBNK-BAFG-CSL23111015824.txt index 9aa5160b865..d743542a019 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015824.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015824.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C#C)NC(=O)c1cc(cc(c1)Cl)Cl CH$IUPAC: InChI=1S/C12H11Cl2NO/c1-4-12(2,3)15-11(16)8-5-9(13)7-10(14)6-8/h1,5-7H,2-3H3,(H,15,16) CH$LINK: CAS 23950-58-5 CH$LINK: INCHIKEY PHNUZKMIPFFYSO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015825.txt b/BAFG/MSBNK-BAFG-CSL23111015825.txt index 0440d013de3..9327a436a6b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015825.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015825.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C#C)NC(=O)c1cc(cc(c1)Cl)Cl CH$IUPAC: InChI=1S/C12H11Cl2NO/c1-4-12(2,3)15-11(16)8-5-9(13)7-10(14)6-8/h1,5-7H,2-3H3,(H,15,16) CH$LINK: CAS 23950-58-5 CH$LINK: INCHIKEY PHNUZKMIPFFYSO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015826.txt b/BAFG/MSBNK-BAFG-CSL23111015826.txt index 2fbc867dde1..fddb32e3a67 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015826.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015826.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C#C)NC(=O)c1cc(cc(c1)Cl)Cl CH$IUPAC: InChI=1S/C12H11Cl2NO/c1-4-12(2,3)15-11(16)8-5-9(13)7-10(14)6-8/h1,5-7H,2-3H3,(H,15,16) CH$LINK: CAS 23950-58-5 CH$LINK: INCHIKEY PHNUZKMIPFFYSO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015827.txt b/BAFG/MSBNK-BAFG-CSL23111015827.txt index 524da3ce5a4..861258a6c00 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015827.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015827.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C#C)NC(=O)c1cc(cc(c1)Cl)Cl CH$IUPAC: InChI=1S/C12H11Cl2NO/c1-4-12(2,3)15-11(16)8-5-9(13)7-10(14)6-8/h1,5-7H,2-3H3,(H,15,16) CH$LINK: CAS 23950-58-5 CH$LINK: INCHIKEY PHNUZKMIPFFYSO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015828.txt b/BAFG/MSBNK-BAFG-CSL23111015828.txt index 6773c45c4c6..c312608894e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015828.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015828.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C#C)NC(=O)c1cc(cc(c1)Cl)Cl CH$IUPAC: InChI=1S/C12H11Cl2NO/c1-4-12(2,3)15-11(16)8-5-9(13)7-10(14)6-8/h1,5-7H,2-3H3,(H,15,16) CH$LINK: CAS 23950-58-5 CH$LINK: INCHIKEY PHNUZKMIPFFYSO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015829.txt b/BAFG/MSBNK-BAFG-CSL23111015829.txt index 3d53019daa7..6bd5fbe136c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015829.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015829.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C#C)NC(=O)c1cc(cc(c1)Cl)Cl CH$IUPAC: InChI=1S/C12H11Cl2NO/c1-4-12(2,3)15-11(16)8-5-9(13)7-10(14)6-8/h1,5-7H,2-3H3,(H,15,16) CH$LINK: CAS 23950-58-5 CH$LINK: INCHIKEY PHNUZKMIPFFYSO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015830.txt b/BAFG/MSBNK-BAFG-CSL23111015830.txt index 77c4b5a0659..dbca6d9fbcb 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015830.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015830.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C#C)NC(=O)c1cc(cc(c1)Cl)Cl CH$IUPAC: InChI=1S/C12H11Cl2NO/c1-4-12(2,3)15-11(16)8-5-9(13)7-10(14)6-8/h1,5-7H,2-3H3,(H,15,16) CH$LINK: CAS 23950-58-5 CH$LINK: INCHIKEY PHNUZKMIPFFYSO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015831.txt b/BAFG/MSBNK-BAFG-CSL23111015831.txt index bcfb3f9583b..cc999546f50 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015831.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015831.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=C)C(=O)NCCC[N+](C)(C)C CH$IUPAC: InChI=1S/C10H20N2O/c1-9(2)10(13)11-7-6-8-12(3,4)5/h1,6-8H2,2-5H3/p+1 CH$LINK: CAS 51441-64-6 CH$LINK: INCHIKEY VZTGWJFIMGVKSN-UHFFFAOYSA-O +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015832.txt b/BAFG/MSBNK-BAFG-CSL23111015832.txt index 33b1cce0c35..8063bf65b0c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015832.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015832.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=C)C(=O)NCCC[N+](C)(C)C CH$IUPAC: InChI=1S/C10H20N2O/c1-9(2)10(13)11-7-6-8-12(3,4)5/h1,6-8H2,2-5H3/p+1 CH$LINK: CAS 51441-64-6 CH$LINK: INCHIKEY VZTGWJFIMGVKSN-UHFFFAOYSA-O +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015833.txt b/BAFG/MSBNK-BAFG-CSL23111015833.txt index 6c66dd7346e..67a5725b23a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015833.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015833.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=C)C(=O)NCCC[N+](C)(C)C CH$IUPAC: InChI=1S/C10H20N2O/c1-9(2)10(13)11-7-6-8-12(3,4)5/h1,6-8H2,2-5H3/p+1 CH$LINK: CAS 51441-64-6 CH$LINK: INCHIKEY VZTGWJFIMGVKSN-UHFFFAOYSA-O +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015834.txt b/BAFG/MSBNK-BAFG-CSL23111015834.txt index c6c19fc337d..03c625fbff2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015834.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015834.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=C)C(=O)NCCC[N+](C)(C)C CH$IUPAC: InChI=1S/C10H20N2O/c1-9(2)10(13)11-7-6-8-12(3,4)5/h1,6-8H2,2-5H3/p+1 CH$LINK: CAS 51441-64-6 CH$LINK: INCHIKEY VZTGWJFIMGVKSN-UHFFFAOYSA-O +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015835.txt b/BAFG/MSBNK-BAFG-CSL23111015835.txt index d672783349b..0a3f2ae5353 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015835.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015835.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=C)C(=O)NCCC[N+](C)(C)C CH$IUPAC: InChI=1S/C10H20N2O/c1-9(2)10(13)11-7-6-8-12(3,4)5/h1,6-8H2,2-5H3/p+1 CH$LINK: CAS 51441-64-6 CH$LINK: INCHIKEY VZTGWJFIMGVKSN-UHFFFAOYSA-O +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015836.txt b/BAFG/MSBNK-BAFG-CSL23111015836.txt index f2888b25ce8..faba23e7899 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015836.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015836.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=C)C(=O)NCCC[N+](C)(C)C CH$IUPAC: InChI=1S/C10H20N2O/c1-9(2)10(13)11-7-6-8-12(3,4)5/h1,6-8H2,2-5H3/p+1 CH$LINK: CAS 51441-64-6 CH$LINK: INCHIKEY VZTGWJFIMGVKSN-UHFFFAOYSA-O +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015837.txt b/BAFG/MSBNK-BAFG-CSL23111015837.txt index 5c1ff1c2456..2188a64fd55 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015837.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015837.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=C)C(=O)NCCC[N+](C)(C)C CH$IUPAC: InChI=1S/C10H20N2O/c1-9(2)10(13)11-7-6-8-12(3,4)5/h1,6-8H2,2-5H3/p+1 CH$LINK: CAS 51441-64-6 CH$LINK: INCHIKEY VZTGWJFIMGVKSN-UHFFFAOYSA-O +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015838.txt b/BAFG/MSBNK-BAFG-CSL23111015838.txt index 4bd3a4a152e..c769bc192f4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015838.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015838.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=C)C(=O)NCCC[N+](C)(C)C CH$IUPAC: InChI=1S/C10H20N2O/c1-9(2)10(13)11-7-6-8-12(3,4)5/h1,6-8H2,2-5H3/p+1 CH$LINK: CAS 51441-64-6 CH$LINK: INCHIKEY VZTGWJFIMGVKSN-UHFFFAOYSA-O +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015839.txt b/BAFG/MSBNK-BAFG-CSL23111015839.txt index ca0cd15f2ee..7829ecc4944 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015839.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015839.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=C)C(=O)NCCC[N+](C)(C)C CH$IUPAC: InChI=1S/C10H20N2O/c1-9(2)10(13)11-7-6-8-12(3,4)5/h1,6-8H2,2-5H3/p+1 CH$LINK: CAS 51441-64-6 CH$LINK: INCHIKEY VZTGWJFIMGVKSN-UHFFFAOYSA-O +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015840.txt b/BAFG/MSBNK-BAFG-CSL23111015840.txt index 61b6119c87d..cb51108848f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015840.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015840.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=C)C(=O)NCCC[N+](C)(C)C CH$IUPAC: InChI=1S/C10H20N2O/c1-9(2)10(13)11-7-6-8-12(3,4)5/h1,6-8H2,2-5H3/p+1 CH$LINK: CAS 51441-64-6 CH$LINK: INCHIKEY VZTGWJFIMGVKSN-UHFFFAOYSA-O +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015841.txt b/BAFG/MSBNK-BAFG-CSL23111015841.txt index 33c1eb880f0..16e73f32ce4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015841.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015841.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=C)C(=O)NCCC[N+](C)(C)C CH$IUPAC: InChI=1S/C10H20N2O/c1-9(2)10(13)11-7-6-8-12(3,4)5/h1,6-8H2,2-5H3/p+1 CH$LINK: CAS 51441-64-6 CH$LINK: INCHIKEY VZTGWJFIMGVKSN-UHFFFAOYSA-O +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015842.txt b/BAFG/MSBNK-BAFG-CSL23111015842.txt index d1bba383d2f..b1043f961ba 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015842.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015842.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=C)C(=O)NCCC[N+](C)(C)C CH$IUPAC: InChI=1S/C10H20N2O/c1-9(2)10(13)11-7-6-8-12(3,4)5/h1,6-8H2,2-5H3/p+1 CH$LINK: CAS 51441-64-6 CH$LINK: INCHIKEY VZTGWJFIMGVKSN-UHFFFAOYSA-O +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015843.txt b/BAFG/MSBNK-BAFG-CSL23111015843.txt index c92c98330fe..10917108652 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015843.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015843.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=C)C(=O)NCCC[N+](C)(C)C CH$IUPAC: InChI=1S/C10H20N2O/c1-9(2)10(13)11-7-6-8-12(3,4)5/h1,6-8H2,2-5H3/p+1 CH$LINK: CAS 51441-64-6 CH$LINK: INCHIKEY VZTGWJFIMGVKSN-UHFFFAOYSA-O +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015844.txt b/BAFG/MSBNK-BAFG-CSL23111015844.txt index 6ce3a0211d1..d86fa9719a8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015844.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015844.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=C)C(=O)NCCC[N+](C)(C)C CH$IUPAC: InChI=1S/C10H20N2O/c1-9(2)10(13)11-7-6-8-12(3,4)5/h1,6-8H2,2-5H3/p+1 CH$LINK: CAS 51441-64-6 CH$LINK: INCHIKEY VZTGWJFIMGVKSN-UHFFFAOYSA-O +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015845.txt b/BAFG/MSBNK-BAFG-CSL23111015845.txt index 92ee3b86e31..09a0fcdfa0e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015845.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015845.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=C)C(=O)NCCC[N+](C)(C)C CH$IUPAC: InChI=1S/C10H20N2O/c1-9(2)10(13)11-7-6-8-12(3,4)5/h1,6-8H2,2-5H3/p+1 CH$LINK: CAS 51441-64-6 CH$LINK: INCHIKEY VZTGWJFIMGVKSN-UHFFFAOYSA-O +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015846.txt b/BAFG/MSBNK-BAFG-CSL23111015846.txt index fda6f321159..981aa397bc9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015846.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015846.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=C)C(=O)NCCC[N+](C)(C)C CH$IUPAC: InChI=1S/C10H20N2O/c1-9(2)10(13)11-7-6-8-12(3,4)5/h1,6-8H2,2-5H3/p+1 CH$LINK: CAS 51441-64-6 CH$LINK: INCHIKEY VZTGWJFIMGVKSN-UHFFFAOYSA-O +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015847.txt b/BAFG/MSBNK-BAFG-CSL23111015847.txt index aac570a9daa..f27b8e9355b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015847.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015847.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)CC[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C23H26P/c1-20(2)18-19-24(21-12-6-3-7-13-21,22-14-8-4-9-15-22)23-16-10-5-11-17-23/h3-17,20H,18-19H2,1-2H3/q+1 CH$LINK: CAS 28322-40-9 CH$LINK: INCHIKEY QKMNVQGPFDVZTK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015848.txt b/BAFG/MSBNK-BAFG-CSL23111015848.txt index 27b7e75c163..e16d2816f28 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015848.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015848.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)CC[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C23H26P/c1-20(2)18-19-24(21-12-6-3-7-13-21,22-14-8-4-9-15-22)23-16-10-5-11-17-23/h3-17,20H,18-19H2,1-2H3/q+1 CH$LINK: CAS 28322-40-9 CH$LINK: INCHIKEY QKMNVQGPFDVZTK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015849.txt b/BAFG/MSBNK-BAFG-CSL23111015849.txt index bfa4b0cde68..2f2fefa00a8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015849.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015849.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)CC[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C23H26P/c1-20(2)18-19-24(21-12-6-3-7-13-21,22-14-8-4-9-15-22)23-16-10-5-11-17-23/h3-17,20H,18-19H2,1-2H3/q+1 CH$LINK: CAS 28322-40-9 CH$LINK: INCHIKEY QKMNVQGPFDVZTK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015850.txt b/BAFG/MSBNK-BAFG-CSL23111015850.txt index b311444a5c9..d36981c5224 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015850.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015850.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)CC[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C23H26P/c1-20(2)18-19-24(21-12-6-3-7-13-21,22-14-8-4-9-15-22)23-16-10-5-11-17-23/h3-17,20H,18-19H2,1-2H3/q+1 CH$LINK: CAS 28322-40-9 CH$LINK: INCHIKEY QKMNVQGPFDVZTK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015851.txt b/BAFG/MSBNK-BAFG-CSL23111015851.txt index e65ff0e8651..ac061c55279 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015851.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015851.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)CC[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C23H26P/c1-20(2)18-19-24(21-12-6-3-7-13-21,22-14-8-4-9-15-22)23-16-10-5-11-17-23/h3-17,20H,18-19H2,1-2H3/q+1 CH$LINK: CAS 28322-40-9 CH$LINK: INCHIKEY QKMNVQGPFDVZTK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015852.txt b/BAFG/MSBNK-BAFG-CSL23111015852.txt index 8adb0d05f81..e3cf5de3274 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015852.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015852.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)CC[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C23H26P/c1-20(2)18-19-24(21-12-6-3-7-13-21,22-14-8-4-9-15-22)23-16-10-5-11-17-23/h3-17,20H,18-19H2,1-2H3/q+1 CH$LINK: CAS 28322-40-9 CH$LINK: INCHIKEY QKMNVQGPFDVZTK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015853.txt b/BAFG/MSBNK-BAFG-CSL23111015853.txt index af6794ac7a1..af71caeca86 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015853.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015853.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)CC[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C23H26P/c1-20(2)18-19-24(21-12-6-3-7-13-21,22-14-8-4-9-15-22)23-16-10-5-11-17-23/h3-17,20H,18-19H2,1-2H3/q+1 CH$LINK: CAS 28322-40-9 CH$LINK: INCHIKEY QKMNVQGPFDVZTK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015854.txt b/BAFG/MSBNK-BAFG-CSL23111015854.txt index 6a36e0eb835..b5212732837 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015854.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015854.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)CC[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C23H26P/c1-20(2)18-19-24(21-12-6-3-7-13-21,22-14-8-4-9-15-22)23-16-10-5-11-17-23/h3-17,20H,18-19H2,1-2H3/q+1 CH$LINK: CAS 28322-40-9 CH$LINK: INCHIKEY QKMNVQGPFDVZTK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015855.txt b/BAFG/MSBNK-BAFG-CSL23111015855.txt index 6384356dded..0beb26ac6f0 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015855.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015855.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)CC[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C23H26P/c1-20(2)18-19-24(21-12-6-3-7-13-21,22-14-8-4-9-15-22)23-16-10-5-11-17-23/h3-17,20H,18-19H2,1-2H3/q+1 CH$LINK: CAS 28322-40-9 CH$LINK: INCHIKEY QKMNVQGPFDVZTK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015856.txt b/BAFG/MSBNK-BAFG-CSL23111015856.txt index 35ce0d26e1b..7915b9a0c94 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015856.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015856.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)CC[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C23H26P/c1-20(2)18-19-24(21-12-6-3-7-13-21,22-14-8-4-9-15-22)23-16-10-5-11-17-23/h3-17,20H,18-19H2,1-2H3/q+1 CH$LINK: CAS 28322-40-9 CH$LINK: INCHIKEY QKMNVQGPFDVZTK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015857.txt b/BAFG/MSBNK-BAFG-CSL23111015857.txt index b92e689ee6c..1a528387659 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015857.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015857.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)CC[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C23H26P/c1-20(2)18-19-24(21-12-6-3-7-13-21,22-14-8-4-9-15-22)23-16-10-5-11-17-23/h3-17,20H,18-19H2,1-2H3/q+1 CH$LINK: CAS 28322-40-9 CH$LINK: INCHIKEY QKMNVQGPFDVZTK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015858.txt b/BAFG/MSBNK-BAFG-CSL23111015858.txt index e402c105ea5..a08a53e5b65 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015858.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015858.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)CC[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C23H26P/c1-20(2)18-19-24(21-12-6-3-7-13-21,22-14-8-4-9-15-22)23-16-10-5-11-17-23/h3-17,20H,18-19H2,1-2H3/q+1 CH$LINK: CAS 28322-40-9 CH$LINK: INCHIKEY QKMNVQGPFDVZTK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015859.txt b/BAFG/MSBNK-BAFG-CSL23111015859.txt index 66cd5078073..aa77dc0045f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015859.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015859.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)CC[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C23H26P/c1-20(2)18-19-24(21-12-6-3-7-13-21,22-14-8-4-9-15-22)23-16-10-5-11-17-23/h3-17,20H,18-19H2,1-2H3/q+1 CH$LINK: CAS 28322-40-9 CH$LINK: INCHIKEY QKMNVQGPFDVZTK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015860.txt b/BAFG/MSBNK-BAFG-CSL23111015860.txt index 0a1f35d8d4f..eab2ba8f6a9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015860.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015860.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)CC[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C23H26P/c1-20(2)18-19-24(21-12-6-3-7-13-21,22-14-8-4-9-15-22)23-16-10-5-11-17-23/h3-17,20H,18-19H2,1-2H3/q+1 CH$LINK: CAS 28322-40-9 CH$LINK: INCHIKEY QKMNVQGPFDVZTK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015861.txt b/BAFG/MSBNK-BAFG-CSL23111015861.txt index ed6f803a702..b6a0f606a89 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015861.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015861.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)CC[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C23H26P/c1-20(2)18-19-24(21-12-6-3-7-13-21,22-14-8-4-9-15-22)23-16-10-5-11-17-23/h3-17,20H,18-19H2,1-2H3/q+1 CH$LINK: CAS 28322-40-9 CH$LINK: INCHIKEY QKMNVQGPFDVZTK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015862.txt b/BAFG/MSBNK-BAFG-CSL23111015862.txt index 5c0a968b2da..c69b34e3cce 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015862.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015862.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)CC[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C23H26P/c1-20(2)18-19-24(21-12-6-3-7-13-21,22-14-8-4-9-15-22)23-16-10-5-11-17-23/h3-17,20H,18-19H2,1-2H3/q+1 CH$LINK: CAS 28322-40-9 CH$LINK: INCHIKEY QKMNVQGPFDVZTK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015863.txt b/BAFG/MSBNK-BAFG-CSL23111015863.txt index 37f867ddb15..6a7ae821714 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015863.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015863.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=O)NS2 CH$IUPAC: InChI=1S/C7H5NOS/c9-7-5-3-1-2-4-6(5)10-8-7/h1-4H,(H,8,9) CH$LINK: CAS 2634-33-5 CH$LINK: INCHIKEY DMSMPAJRVJJAGA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015864.txt b/BAFG/MSBNK-BAFG-CSL23111015864.txt index adf725dd484..2e79cc33a72 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015864.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015864.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=O)NS2 CH$IUPAC: InChI=1S/C7H5NOS/c9-7-5-3-1-2-4-6(5)10-8-7/h1-4H,(H,8,9) CH$LINK: CAS 2634-33-5 CH$LINK: INCHIKEY DMSMPAJRVJJAGA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015865.txt b/BAFG/MSBNK-BAFG-CSL23111015865.txt index 8b1717f1d18..afb7d5697e0 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015865.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015865.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=O)NS2 CH$IUPAC: InChI=1S/C7H5NOS/c9-7-5-3-1-2-4-6(5)10-8-7/h1-4H,(H,8,9) CH$LINK: CAS 2634-33-5 CH$LINK: INCHIKEY DMSMPAJRVJJAGA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015866.txt b/BAFG/MSBNK-BAFG-CSL23111015866.txt index 27e73dcdc99..f2f7f999716 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015866.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015866.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=O)NS2 CH$IUPAC: InChI=1S/C7H5NOS/c9-7-5-3-1-2-4-6(5)10-8-7/h1-4H,(H,8,9) CH$LINK: CAS 2634-33-5 CH$LINK: INCHIKEY DMSMPAJRVJJAGA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015867.txt b/BAFG/MSBNK-BAFG-CSL23111015867.txt index 5f654ce7356..5913e8a5a07 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015867.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015867.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=O)NS2 CH$IUPAC: InChI=1S/C7H5NOS/c9-7-5-3-1-2-4-6(5)10-8-7/h1-4H,(H,8,9) CH$LINK: CAS 2634-33-5 CH$LINK: INCHIKEY DMSMPAJRVJJAGA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015868.txt b/BAFG/MSBNK-BAFG-CSL23111015868.txt index 76c5930608a..4dd0386dc0f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015868.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015868.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=O)NS2 CH$IUPAC: InChI=1S/C7H5NOS/c9-7-5-3-1-2-4-6(5)10-8-7/h1-4H,(H,8,9) CH$LINK: CAS 2634-33-5 CH$LINK: INCHIKEY DMSMPAJRVJJAGA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015869.txt b/BAFG/MSBNK-BAFG-CSL23111015869.txt index 598f913858b..ecbfea0d6c8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015869.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015869.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=O)NS2 CH$IUPAC: InChI=1S/C7H5NOS/c9-7-5-3-1-2-4-6(5)10-8-7/h1-4H,(H,8,9) CH$LINK: CAS 2634-33-5 CH$LINK: INCHIKEY DMSMPAJRVJJAGA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015870.txt b/BAFG/MSBNK-BAFG-CSL23111015870.txt index ecbea0da0ea..c555fbda501 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015870.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015870.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=O)NS2 CH$IUPAC: InChI=1S/C7H5NOS/c9-7-5-3-1-2-4-6(5)10-8-7/h1-4H,(H,8,9) CH$LINK: CAS 2634-33-5 CH$LINK: INCHIKEY DMSMPAJRVJJAGA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015871.txt b/BAFG/MSBNK-BAFG-CSL23111015871.txt index 45ea0e9cff7..f8d1c7802c7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015871.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015871.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=O)NS2 CH$IUPAC: InChI=1S/C7H5NOS/c9-7-5-3-1-2-4-6(5)10-8-7/h1-4H,(H,8,9) CH$LINK: CAS 2634-33-5 CH$LINK: INCHIKEY DMSMPAJRVJJAGA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015872.txt b/BAFG/MSBNK-BAFG-CSL23111015872.txt index 528322198be..38770a76a72 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015872.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015872.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=O)NS2 CH$IUPAC: InChI=1S/C7H5NOS/c9-7-5-3-1-2-4-6(5)10-8-7/h1-4H,(H,8,9) CH$LINK: CAS 2634-33-5 CH$LINK: INCHIKEY DMSMPAJRVJJAGA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015873.txt b/BAFG/MSBNK-BAFG-CSL23111015873.txt index bdf983a7021..8a547ab7fc4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015873.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015873.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=O)NS2 CH$IUPAC: InChI=1S/C7H5NOS/c9-7-5-3-1-2-4-6(5)10-8-7/h1-4H,(H,8,9) CH$LINK: CAS 2634-33-5 CH$LINK: INCHIKEY DMSMPAJRVJJAGA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015874.txt b/BAFG/MSBNK-BAFG-CSL23111015874.txt index e0d1c700093..0335ad31e25 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015874.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015874.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=O)NS2 CH$IUPAC: InChI=1S/C7H5NOS/c9-7-5-3-1-2-4-6(5)10-8-7/h1-4H,(H,8,9) CH$LINK: CAS 2634-33-5 CH$LINK: INCHIKEY DMSMPAJRVJJAGA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015875.txt b/BAFG/MSBNK-BAFG-CSL23111015875.txt index 1f86c6ab932..696b0cf551e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015875.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015875.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=O)NS2 CH$IUPAC: InChI=1S/C7H5NOS/c9-7-5-3-1-2-4-6(5)10-8-7/h1-4H,(H,8,9) CH$LINK: CAS 2634-33-5 CH$LINK: INCHIKEY DMSMPAJRVJJAGA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015876.txt b/BAFG/MSBNK-BAFG-CSL23111015876.txt index 869bb2c23d5..0ce7ab60e80 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015876.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015876.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=O)NS2 CH$IUPAC: InChI=1S/C7H5NOS/c9-7-5-3-1-2-4-6(5)10-8-7/h1-4H,(H,8,9) CH$LINK: CAS 2634-33-5 CH$LINK: INCHIKEY DMSMPAJRVJJAGA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015877.txt b/BAFG/MSBNK-BAFG-CSL23111015877.txt index 1f3277d7775..8b535baa466 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015877.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015877.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=O)NS2 CH$IUPAC: InChI=1S/C7H5NOS/c9-7-5-3-1-2-4-6(5)10-8-7/h1-4H,(H,8,9) CH$LINK: CAS 2634-33-5 CH$LINK: INCHIKEY DMSMPAJRVJJAGA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015878.txt b/BAFG/MSBNK-BAFG-CSL23111015878.txt index 671ad36da6f..c6abe7f80d9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015878.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015878.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)C(C(=O)O)NC(=O)OC(C)(C)C CH$IUPAC: InChI=1S/C10H19NO4/c1-6(2)7(8(12)13)11-9(14)15-10(3,4)5/h6-7H,1-5H3,(H,11,14)(H,12,13) CH$LINK: CAS 13734-41-3 CH$LINK: INCHIKEY SZXBQTSZISFIAO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015879.txt b/BAFG/MSBNK-BAFG-CSL23111015879.txt index c8bb0d376a5..1d39410094f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015879.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015879.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)C(C(=O)O)NC(=O)OC(C)(C)C CH$IUPAC: InChI=1S/C10H19NO4/c1-6(2)7(8(12)13)11-9(14)15-10(3,4)5/h6-7H,1-5H3,(H,11,14)(H,12,13) CH$LINK: CAS 13734-41-3 CH$LINK: INCHIKEY SZXBQTSZISFIAO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015880.txt b/BAFG/MSBNK-BAFG-CSL23111015880.txt index 9eca289abe7..5a627836e17 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015880.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015880.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)C(C(=O)O)NC(=O)OC(C)(C)C CH$IUPAC: InChI=1S/C10H19NO4/c1-6(2)7(8(12)13)11-9(14)15-10(3,4)5/h6-7H,1-5H3,(H,11,14)(H,12,13) CH$LINK: CAS 13734-41-3 CH$LINK: INCHIKEY SZXBQTSZISFIAO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015881.txt b/BAFG/MSBNK-BAFG-CSL23111015881.txt index 7297048711b..bd51402df20 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015881.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015881.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)C(C(=O)O)NC(=O)OC(C)(C)C CH$IUPAC: InChI=1S/C10H19NO4/c1-6(2)7(8(12)13)11-9(14)15-10(3,4)5/h6-7H,1-5H3,(H,11,14)(H,12,13) CH$LINK: CAS 13734-41-3 CH$LINK: INCHIKEY SZXBQTSZISFIAO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015882.txt b/BAFG/MSBNK-BAFG-CSL23111015882.txt index 92c519b7239..ac59395b6d6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015882.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015882.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)C(C(=O)O)NC(=O)OC(C)(C)C CH$IUPAC: InChI=1S/C10H19NO4/c1-6(2)7(8(12)13)11-9(14)15-10(3,4)5/h6-7H,1-5H3,(H,11,14)(H,12,13) CH$LINK: CAS 13734-41-3 CH$LINK: INCHIKEY SZXBQTSZISFIAO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015883.txt b/BAFG/MSBNK-BAFG-CSL23111015883.txt index 566daeae592..c717420eb04 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015883.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015883.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)C(C(=O)O)NC(=O)OC(C)(C)C CH$IUPAC: InChI=1S/C10H19NO4/c1-6(2)7(8(12)13)11-9(14)15-10(3,4)5/h6-7H,1-5H3,(H,11,14)(H,12,13) CH$LINK: CAS 13734-41-3 CH$LINK: INCHIKEY SZXBQTSZISFIAO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015884.txt b/BAFG/MSBNK-BAFG-CSL23111015884.txt index 244e892fbb9..1f61d89e3e0 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015884.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015884.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)C(C(=O)O)NC(=O)OC(C)(C)C CH$IUPAC: InChI=1S/C10H19NO4/c1-6(2)7(8(12)13)11-9(14)15-10(3,4)5/h6-7H,1-5H3,(H,11,14)(H,12,13) CH$LINK: CAS 13734-41-3 CH$LINK: INCHIKEY SZXBQTSZISFIAO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015885.txt b/BAFG/MSBNK-BAFG-CSL23111015885.txt index 4e10ad0b2f0..71724ae19db 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015885.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015885.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)C(C(=O)O)NC(=O)OC(C)(C)C CH$IUPAC: InChI=1S/C10H19NO4/c1-6(2)7(8(12)13)11-9(14)15-10(3,4)5/h6-7H,1-5H3,(H,11,14)(H,12,13) CH$LINK: CAS 13734-41-3 CH$LINK: INCHIKEY SZXBQTSZISFIAO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015886.txt b/BAFG/MSBNK-BAFG-CSL23111015886.txt index 12f09df93b4..244acc06e40 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015886.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015886.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)C(C(=O)O)NC(=O)OC(C)(C)C CH$IUPAC: InChI=1S/C10H19NO4/c1-6(2)7(8(12)13)11-9(14)15-10(3,4)5/h6-7H,1-5H3,(H,11,14)(H,12,13) CH$LINK: CAS 13734-41-3 CH$LINK: INCHIKEY SZXBQTSZISFIAO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015887.txt b/BAFG/MSBNK-BAFG-CSL23111015887.txt index 3bd1cfa05af..f6ce031d8cf 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015887.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015887.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)C(C(=O)O)NC(=O)OC(C)(C)C CH$IUPAC: InChI=1S/C10H19NO4/c1-6(2)7(8(12)13)11-9(14)15-10(3,4)5/h6-7H,1-5H3,(H,11,14)(H,12,13) CH$LINK: CAS 13734-41-3 CH$LINK: INCHIKEY SZXBQTSZISFIAO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015888.txt b/BAFG/MSBNK-BAFG-CSL23111015888.txt index b58bdbea504..7f7caaa0234 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015888.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015888.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)C(C(=O)O)NC(=O)OC(C)(C)C CH$IUPAC: InChI=1S/C10H19NO4/c1-6(2)7(8(12)13)11-9(14)15-10(3,4)5/h6-7H,1-5H3,(H,11,14)(H,12,13) CH$LINK: CAS 13734-41-3 CH$LINK: INCHIKEY SZXBQTSZISFIAO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015889.txt b/BAFG/MSBNK-BAFG-CSL23111015889.txt index cd8fd614e1c..0e9836056d2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015889.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015889.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)C(C(=O)O)NC(=O)OC(C)(C)C CH$IUPAC: InChI=1S/C10H19NO4/c1-6(2)7(8(12)13)11-9(14)15-10(3,4)5/h6-7H,1-5H3,(H,11,14)(H,12,13) CH$LINK: CAS 13734-41-3 CH$LINK: INCHIKEY SZXBQTSZISFIAO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015890.txt b/BAFG/MSBNK-BAFG-CSL23111015890.txt index 4111ceba454..0fb49b254ff 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015890.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015890.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)C(C(=O)O)NC(=O)OC(C)(C)C CH$IUPAC: InChI=1S/C10H19NO4/c1-6(2)7(8(12)13)11-9(14)15-10(3,4)5/h6-7H,1-5H3,(H,11,14)(H,12,13) CH$LINK: CAS 13734-41-3 CH$LINK: INCHIKEY SZXBQTSZISFIAO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015891.txt b/BAFG/MSBNK-BAFG-CSL23111015891.txt index 9ed6335a185..dc75280ec7b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015891.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015891.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)C(C(=O)O)NC(=O)OC(C)(C)C CH$IUPAC: InChI=1S/C10H19NO4/c1-6(2)7(8(12)13)11-9(14)15-10(3,4)5/h6-7H,1-5H3,(H,11,14)(H,12,13) CH$LINK: CAS 13734-41-3 CH$LINK: INCHIKEY SZXBQTSZISFIAO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015892.txt b/BAFG/MSBNK-BAFG-CSL23111015892.txt index 7e63e5301c6..2e56bdf1ffb 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015892.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015892.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)C(C(=O)O)NC(=O)OC(C)(C)C CH$IUPAC: InChI=1S/C10H19NO4/c1-6(2)7(8(12)13)11-9(14)15-10(3,4)5/h6-7H,1-5H3,(H,11,14)(H,12,13) CH$LINK: CAS 13734-41-3 CH$LINK: INCHIKEY SZXBQTSZISFIAO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015893.txt b/BAFG/MSBNK-BAFG-CSL23111015893.txt index 8f80b3bf2cc..fd7dd246026 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015893.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015893.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)C(C(=O)O)NC(=O)OC(C)(C)C CH$IUPAC: InChI=1S/C10H19NO4/c1-6(2)7(8(12)13)11-9(14)15-10(3,4)5/h6-7H,1-5H3,(H,11,14)(H,12,13) CH$LINK: CAS 13734-41-3 CH$LINK: INCHIKEY SZXBQTSZISFIAO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015894.txt b/BAFG/MSBNK-BAFG-CSL23111015894.txt index c007f71dc14..bfdd0073af3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015894.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015894.txt @@ -15,6 +15,7 @@ CH$SMILES: [O-]P(OC[C@H]1O[C@@H]([N+]2=CC=CC(C(N)=O)=C2)[C@H](O)[C@@H]1O)(OP(O)( CH$IUPAC: InChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/t10-,11?,13-,14?,15-,16?,20-,21?/m1/s1 CH$LINK: CAS 53-84-9 CH$LINK: INCHIKEY BAWFJGJZGIEFAR-HIBWLZFTSA-N +CH$LINK: ChemOnt CHEMONTID:0001544; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleotides; Purine ribonucleotides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015895.txt b/BAFG/MSBNK-BAFG-CSL23111015895.txt index c02d5a6bf8a..8c36a060b13 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015895.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015895.txt @@ -15,6 +15,7 @@ CH$SMILES: [O-]P(OC[C@H]1O[C@@H]([N+]2=CC=CC(C(N)=O)=C2)[C@H](O)[C@@H]1O)(OP(O)( CH$IUPAC: InChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/t10-,11?,13-,14?,15-,16?,20-,21?/m1/s1 CH$LINK: CAS 53-84-9 CH$LINK: INCHIKEY BAWFJGJZGIEFAR-HIBWLZFTSA-N +CH$LINK: ChemOnt CHEMONTID:0001544; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleotides; Purine ribonucleotides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015896.txt b/BAFG/MSBNK-BAFG-CSL23111015896.txt index 4ff11dd42fa..85b6b9ed33f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015896.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015896.txt @@ -15,6 +15,7 @@ CH$SMILES: [O-]P(OC[C@H]1O[C@@H]([N+]2=CC=CC(C(N)=O)=C2)[C@H](O)[C@@H]1O)(OP(O)( CH$IUPAC: InChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/t10-,11?,13-,14?,15-,16?,20-,21?/m1/s1 CH$LINK: CAS 53-84-9 CH$LINK: INCHIKEY BAWFJGJZGIEFAR-HIBWLZFTSA-N +CH$LINK: ChemOnt CHEMONTID:0001544; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleotides; Purine ribonucleotides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015897.txt b/BAFG/MSBNK-BAFG-CSL23111015897.txt index b2e595a4af3..49af6d066e3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015897.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015897.txt @@ -15,6 +15,7 @@ CH$SMILES: [O-]P(OC[C@H]1O[C@@H]([N+]2=CC=CC(C(N)=O)=C2)[C@H](O)[C@@H]1O)(OP(O)( CH$IUPAC: InChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/t10-,11?,13-,14?,15-,16?,20-,21?/m1/s1 CH$LINK: CAS 53-84-9 CH$LINK: INCHIKEY BAWFJGJZGIEFAR-HIBWLZFTSA-N +CH$LINK: ChemOnt CHEMONTID:0001544; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleotides; Purine ribonucleotides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015898.txt b/BAFG/MSBNK-BAFG-CSL23111015898.txt index 98845295ecd..63e2c58c0d8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015898.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015898.txt @@ -15,6 +15,7 @@ CH$SMILES: [O-]P(OC[C@H]1O[C@@H]([N+]2=CC=CC(C(N)=O)=C2)[C@H](O)[C@@H]1O)(OP(O)( CH$IUPAC: InChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/t10-,11?,13-,14?,15-,16?,20-,21?/m1/s1 CH$LINK: CAS 53-84-9 CH$LINK: INCHIKEY BAWFJGJZGIEFAR-HIBWLZFTSA-N +CH$LINK: ChemOnt CHEMONTID:0001544; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleotides; Purine ribonucleotides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015899.txt b/BAFG/MSBNK-BAFG-CSL23111015899.txt index b1017256645..a1469f2ba76 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015899.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015899.txt @@ -15,6 +15,7 @@ CH$SMILES: [O-]P(OC[C@H]1O[C@@H]([N+]2=CC=CC(C(N)=O)=C2)[C@H](O)[C@@H]1O)(OP(O)( CH$IUPAC: InChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/t10-,11?,13-,14?,15-,16?,20-,21?/m1/s1 CH$LINK: CAS 53-84-9 CH$LINK: INCHIKEY BAWFJGJZGIEFAR-HIBWLZFTSA-N +CH$LINK: ChemOnt CHEMONTID:0001544; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleotides; Purine ribonucleotides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015900.txt b/BAFG/MSBNK-BAFG-CSL23111015900.txt index 3a5efa38599..36bdf31fcdb 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015900.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015900.txt @@ -15,6 +15,7 @@ CH$SMILES: [O-]P(OC[C@H]1O[C@@H]([N+]2=CC=CC(C(N)=O)=C2)[C@H](O)[C@@H]1O)(OP(O)( CH$IUPAC: InChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/t10-,11?,13-,14?,15-,16?,20-,21?/m1/s1 CH$LINK: CAS 53-84-9 CH$LINK: INCHIKEY BAWFJGJZGIEFAR-HIBWLZFTSA-N +CH$LINK: ChemOnt CHEMONTID:0001544; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleotides; Purine ribonucleotides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015901.txt b/BAFG/MSBNK-BAFG-CSL23111015901.txt index ed17ac54447..11175875d96 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015901.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015901.txt @@ -15,6 +15,7 @@ CH$SMILES: [O-]P(OC[C@H]1O[C@@H]([N+]2=CC=CC(C(N)=O)=C2)[C@H](O)[C@@H]1O)(OP(O)( CH$IUPAC: InChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/t10-,11?,13-,14?,15-,16?,20-,21?/m1/s1 CH$LINK: CAS 53-84-9 CH$LINK: INCHIKEY BAWFJGJZGIEFAR-HIBWLZFTSA-N +CH$LINK: ChemOnt CHEMONTID:0001544; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleotides; Purine ribonucleotides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015902.txt b/BAFG/MSBNK-BAFG-CSL23111015902.txt index f658eac5947..e34ec72f76a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015902.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015902.txt @@ -15,6 +15,7 @@ CH$SMILES: [O-]P(OC[C@H]1O[C@@H]([N+]2=CC=CC(C(N)=O)=C2)[C@H](O)[C@@H]1O)(OP(O)( CH$IUPAC: InChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/t10-,11?,13-,14?,15-,16?,20-,21?/m1/s1 CH$LINK: CAS 53-84-9 CH$LINK: INCHIKEY BAWFJGJZGIEFAR-HIBWLZFTSA-N +CH$LINK: ChemOnt CHEMONTID:0001544; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleotides; Purine ribonucleotides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015903.txt b/BAFG/MSBNK-BAFG-CSL23111015903.txt index 4aa430a3218..6d82cf69258 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015903.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015903.txt @@ -15,6 +15,7 @@ CH$SMILES: [O-]P(OC[C@H]1O[C@@H]([N+]2=CC=CC(C(N)=O)=C2)[C@H](O)[C@@H]1O)(OP(O)( CH$IUPAC: InChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/t10-,11?,13-,14?,15-,16?,20-,21?/m1/s1 CH$LINK: CAS 53-84-9 CH$LINK: INCHIKEY BAWFJGJZGIEFAR-HIBWLZFTSA-N +CH$LINK: ChemOnt CHEMONTID:0001544; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleotides; Purine ribonucleotides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015904.txt b/BAFG/MSBNK-BAFG-CSL23111015904.txt index 987dddae624..3b9851498c5 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015904.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015904.txt @@ -15,6 +15,7 @@ CH$SMILES: [O-]P(OC[C@H]1O[C@@H]([N+]2=CC=CC(C(N)=O)=C2)[C@H](O)[C@@H]1O)(OP(O)( CH$IUPAC: InChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/t10-,11?,13-,14?,15-,16?,20-,21?/m1/s1 CH$LINK: CAS 53-84-9 CH$LINK: INCHIKEY BAWFJGJZGIEFAR-HIBWLZFTSA-N +CH$LINK: ChemOnt CHEMONTID:0001544; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleotides; Purine ribonucleotides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015905.txt b/BAFG/MSBNK-BAFG-CSL23111015905.txt index 2ecfa2086a5..f1223d08e2a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015905.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015905.txt @@ -15,6 +15,7 @@ CH$SMILES: [O-]P(OC[C@H]1O[C@@H]([N+]2=CC=CC(C(N)=O)=C2)[C@H](O)[C@@H]1O)(OP(O)( CH$IUPAC: InChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/t10-,11?,13-,14?,15-,16?,20-,21?/m1/s1 CH$LINK: CAS 53-84-9 CH$LINK: INCHIKEY BAWFJGJZGIEFAR-HIBWLZFTSA-N +CH$LINK: ChemOnt CHEMONTID:0001544; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleotides; Purine ribonucleotides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015906.txt b/BAFG/MSBNK-BAFG-CSL23111015906.txt index e47c9dc27dd..b216f2e1ad5 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015906.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015906.txt @@ -15,6 +15,7 @@ CH$SMILES: [O-]P(OC[C@H]1O[C@@H]([N+]2=CC=CC(C(N)=O)=C2)[C@H](O)[C@@H]1O)(OP(O)( CH$IUPAC: InChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/t10-,11?,13-,14?,15-,16?,20-,21?/m1/s1 CH$LINK: CAS 53-84-9 CH$LINK: INCHIKEY BAWFJGJZGIEFAR-HIBWLZFTSA-N +CH$LINK: ChemOnt CHEMONTID:0001544; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleotides; Purine ribonucleotides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015907.txt b/BAFG/MSBNK-BAFG-CSL23111015907.txt index 45d83f5abcf..5a35922cec5 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015907.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015907.txt @@ -15,6 +15,7 @@ CH$SMILES: [O-]P(OC[C@H]1O[C@@H]([N+]2=CC=CC(C(N)=O)=C2)[C@H](O)[C@@H]1O)(OP(O)( CH$IUPAC: InChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/t10-,11?,13-,14?,15-,16?,20-,21?/m1/s1 CH$LINK: CAS 53-84-9 CH$LINK: INCHIKEY BAWFJGJZGIEFAR-HIBWLZFTSA-N +CH$LINK: ChemOnt CHEMONTID:0001544; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleotides; Purine ribonucleotides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015908.txt b/BAFG/MSBNK-BAFG-CSL23111015908.txt index 03c1d33b63e..19689ffdcf5 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015908.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015908.txt @@ -15,6 +15,7 @@ CH$SMILES: [O-]P(OC[C@H]1O[C@@H]([N+]2=CC=CC(C(N)=O)=C2)[C@H](O)[C@@H]1O)(OP(O)( CH$IUPAC: InChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/t10-,11?,13-,14?,15-,16?,20-,21?/m1/s1 CH$LINK: CAS 53-84-9 CH$LINK: INCHIKEY BAWFJGJZGIEFAR-HIBWLZFTSA-N +CH$LINK: ChemOnt CHEMONTID:0001544; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleotides; Purine ribonucleotides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015909.txt b/BAFG/MSBNK-BAFG-CSL23111015909.txt index fcab6c49a82..2e55d1d21bb 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015909.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015909.txt @@ -15,6 +15,7 @@ CH$SMILES: [O-]P(OC[C@H]1O[C@@H]([N+]2=CC=CC(C(N)=O)=C2)[C@H](O)[C@@H]1O)(OP(O)( CH$IUPAC: InChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/t10-,11?,13-,14?,15-,16?,20-,21?/m1/s1 CH$LINK: CAS 53-84-9 CH$LINK: INCHIKEY BAWFJGJZGIEFAR-HIBWLZFTSA-N +CH$LINK: ChemOnt CHEMONTID:0001544; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleotides; Purine ribonucleotides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015910.txt b/BAFG/MSBNK-BAFG-CSL23111015910.txt index 2b64637bb47..7be83df50be 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015910.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015910.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCOC(=O)C1=CC(=C(C(=C1)O)O)O CH$IUPAC: InChI=1S/C19H30O5/c1-2-3-4-5-6-7-8-9-10-11-12-24-19(23)15-13-16(20)18(22)17(21)14-15/h13-14,20-22H,2-12H2,1H3 CH$LINK: CAS 1166-52-5 CH$LINK: INCHIKEY RPWFJAMTCNSJKK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015911.txt b/BAFG/MSBNK-BAFG-CSL23111015911.txt index ac5810333cf..470ab6bc020 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015911.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015911.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCOC(=O)C1=CC(=C(C(=C1)O)O)O CH$IUPAC: InChI=1S/C19H30O5/c1-2-3-4-5-6-7-8-9-10-11-12-24-19(23)15-13-16(20)18(22)17(21)14-15/h13-14,20-22H,2-12H2,1H3 CH$LINK: CAS 1166-52-5 CH$LINK: INCHIKEY RPWFJAMTCNSJKK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015912.txt b/BAFG/MSBNK-BAFG-CSL23111015912.txt index 28f16a597eb..c82d91db2a2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015912.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015912.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCOC(=O)C1=CC(=C(C(=C1)O)O)O CH$IUPAC: InChI=1S/C19H30O5/c1-2-3-4-5-6-7-8-9-10-11-12-24-19(23)15-13-16(20)18(22)17(21)14-15/h13-14,20-22H,2-12H2,1H3 CH$LINK: CAS 1166-52-5 CH$LINK: INCHIKEY RPWFJAMTCNSJKK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015913.txt b/BAFG/MSBNK-BAFG-CSL23111015913.txt index 92af2e5f3ff..ed719ebd425 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015913.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015913.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCOC(=O)C1=CC(=C(C(=C1)O)O)O CH$IUPAC: InChI=1S/C19H30O5/c1-2-3-4-5-6-7-8-9-10-11-12-24-19(23)15-13-16(20)18(22)17(21)14-15/h13-14,20-22H,2-12H2,1H3 CH$LINK: CAS 1166-52-5 CH$LINK: INCHIKEY RPWFJAMTCNSJKK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015914.txt b/BAFG/MSBNK-BAFG-CSL23111015914.txt index ce21086e879..fd636fd9774 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015914.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015914.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCOC(=O)C1=CC(=C(C(=C1)O)O)O CH$IUPAC: InChI=1S/C19H30O5/c1-2-3-4-5-6-7-8-9-10-11-12-24-19(23)15-13-16(20)18(22)17(21)14-15/h13-14,20-22H,2-12H2,1H3 CH$LINK: CAS 1166-52-5 CH$LINK: INCHIKEY RPWFJAMTCNSJKK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015915.txt b/BAFG/MSBNK-BAFG-CSL23111015915.txt index 2f5ebfa012d..4025bc5ef41 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015915.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015915.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCOC(=O)C1=CC(=C(C(=C1)O)O)O CH$IUPAC: InChI=1S/C19H30O5/c1-2-3-4-5-6-7-8-9-10-11-12-24-19(23)15-13-16(20)18(22)17(21)14-15/h13-14,20-22H,2-12H2,1H3 CH$LINK: CAS 1166-52-5 CH$LINK: INCHIKEY RPWFJAMTCNSJKK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015916.txt b/BAFG/MSBNK-BAFG-CSL23111015916.txt index b3f73659b78..d7b5abc5281 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015916.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015916.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCOC(=O)C1=CC(=C(C(=C1)O)O)O CH$IUPAC: InChI=1S/C19H30O5/c1-2-3-4-5-6-7-8-9-10-11-12-24-19(23)15-13-16(20)18(22)17(21)14-15/h13-14,20-22H,2-12H2,1H3 CH$LINK: CAS 1166-52-5 CH$LINK: INCHIKEY RPWFJAMTCNSJKK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015917.txt b/BAFG/MSBNK-BAFG-CSL23111015917.txt index 42de808fc2b..634a1bb49b8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015917.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015917.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCOC(=O)C1=CC(=C(C(=C1)O)O)O CH$IUPAC: InChI=1S/C19H30O5/c1-2-3-4-5-6-7-8-9-10-11-12-24-19(23)15-13-16(20)18(22)17(21)14-15/h13-14,20-22H,2-12H2,1H3 CH$LINK: CAS 1166-52-5 CH$LINK: INCHIKEY RPWFJAMTCNSJKK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015918.txt b/BAFG/MSBNK-BAFG-CSL23111015918.txt index a22764ee5d1..2a5934a6ce9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015918.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015918.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCOC(=O)C1=CC(=C(C(=C1)O)O)O CH$IUPAC: InChI=1S/C19H30O5/c1-2-3-4-5-6-7-8-9-10-11-12-24-19(23)15-13-16(20)18(22)17(21)14-15/h13-14,20-22H,2-12H2,1H3 CH$LINK: CAS 1166-52-5 CH$LINK: INCHIKEY RPWFJAMTCNSJKK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015919.txt b/BAFG/MSBNK-BAFG-CSL23111015919.txt index 390e7aaf07f..a46c5393c4b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015919.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015919.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCOC(=O)C1=CC(=C(C(=C1)O)O)O CH$IUPAC: InChI=1S/C19H30O5/c1-2-3-4-5-6-7-8-9-10-11-12-24-19(23)15-13-16(20)18(22)17(21)14-15/h13-14,20-22H,2-12H2,1H3 CH$LINK: CAS 1166-52-5 CH$LINK: INCHIKEY RPWFJAMTCNSJKK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015920.txt b/BAFG/MSBNK-BAFG-CSL23111015920.txt index 59df3c3b7c3..ccd782377e2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015920.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015920.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCOC(=O)C1=CC(=C(C(=C1)O)O)O CH$IUPAC: InChI=1S/C19H30O5/c1-2-3-4-5-6-7-8-9-10-11-12-24-19(23)15-13-16(20)18(22)17(21)14-15/h13-14,20-22H,2-12H2,1H3 CH$LINK: CAS 1166-52-5 CH$LINK: INCHIKEY RPWFJAMTCNSJKK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015921.txt b/BAFG/MSBNK-BAFG-CSL23111015921.txt index 481d6e948ed..b2559640ba2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015921.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015921.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCCOS(=O)(=O)O CH$IUPAC: InChI=1S/C12H26O4S/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15/h2-12H2,1H3,(H,13,14,15) CH$LINK: CAS 151-41-7 CH$LINK: INCHIKEY MOTZDAYCYVMXPC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003455; Organic compounds; Organic acids and derivatives; Organic sulfuric acids and derivatives; Sulfuric acid esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015922.txt b/BAFG/MSBNK-BAFG-CSL23111015922.txt index 6c25dcc414b..bfc44c291b1 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015922.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015922.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCCOS(=O)(=O)O CH$IUPAC: InChI=1S/C12H26O4S/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15/h2-12H2,1H3,(H,13,14,15) CH$LINK: CAS 151-41-7 CH$LINK: INCHIKEY MOTZDAYCYVMXPC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003455; Organic compounds; Organic acids and derivatives; Organic sulfuric acids and derivatives; Sulfuric acid esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015923.txt b/BAFG/MSBNK-BAFG-CSL23111015923.txt index 0c3b67c6a57..d41635097a1 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015923.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015923.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCCOS(=O)(=O)O CH$IUPAC: InChI=1S/C12H26O4S/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15/h2-12H2,1H3,(H,13,14,15) CH$LINK: CAS 151-41-7 CH$LINK: INCHIKEY MOTZDAYCYVMXPC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003455; Organic compounds; Organic acids and derivatives; Organic sulfuric acids and derivatives; Sulfuric acid esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015924.txt b/BAFG/MSBNK-BAFG-CSL23111015924.txt index 427f20a6871..cfdf98149da 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015924.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015924.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCCOS(=O)(=O)O CH$IUPAC: InChI=1S/C12H26O4S/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15/h2-12H2,1H3,(H,13,14,15) CH$LINK: CAS 151-41-7 CH$LINK: INCHIKEY MOTZDAYCYVMXPC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003455; Organic compounds; Organic acids and derivatives; Organic sulfuric acids and derivatives; Sulfuric acid esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015925.txt b/BAFG/MSBNK-BAFG-CSL23111015925.txt index e79da843fea..2a90f608430 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015925.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015925.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCCOS(=O)(=O)O CH$IUPAC: InChI=1S/C12H26O4S/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15/h2-12H2,1H3,(H,13,14,15) CH$LINK: CAS 151-41-7 CH$LINK: INCHIKEY MOTZDAYCYVMXPC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003455; Organic compounds; Organic acids and derivatives; Organic sulfuric acids and derivatives; Sulfuric acid esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015926.txt b/BAFG/MSBNK-BAFG-CSL23111015926.txt index 43ea1c504f0..05c90df200e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015926.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015926.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCCOS(=O)(=O)O CH$IUPAC: InChI=1S/C12H26O4S/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15/h2-12H2,1H3,(H,13,14,15) CH$LINK: CAS 151-41-7 CH$LINK: INCHIKEY MOTZDAYCYVMXPC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003455; Organic compounds; Organic acids and derivatives; Organic sulfuric acids and derivatives; Sulfuric acid esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015927.txt b/BAFG/MSBNK-BAFG-CSL23111015927.txt index ee12faf3d4b..c208e03ef7a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015927.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015927.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCCOS(=O)(=O)O CH$IUPAC: InChI=1S/C12H26O4S/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15/h2-12H2,1H3,(H,13,14,15) CH$LINK: CAS 151-41-7 CH$LINK: INCHIKEY MOTZDAYCYVMXPC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003455; Organic compounds; Organic acids and derivatives; Organic sulfuric acids and derivatives; Sulfuric acid esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015928.txt b/BAFG/MSBNK-BAFG-CSL23111015928.txt index 219291d6699..0b90b68be4c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015928.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015928.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCCOS(=O)(=O)O CH$IUPAC: InChI=1S/C12H26O4S/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15/h2-12H2,1H3,(H,13,14,15) CH$LINK: CAS 151-41-7 CH$LINK: INCHIKEY MOTZDAYCYVMXPC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003455; Organic compounds; Organic acids and derivatives; Organic sulfuric acids and derivatives; Sulfuric acid esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015929.txt b/BAFG/MSBNK-BAFG-CSL23111015929.txt index 92869164481..97815710150 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015929.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015929.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCCOS(=O)(=O)O CH$IUPAC: InChI=1S/C12H26O4S/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15/h2-12H2,1H3,(H,13,14,15) CH$LINK: CAS 151-41-7 CH$LINK: INCHIKEY MOTZDAYCYVMXPC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003455; Organic compounds; Organic acids and derivatives; Organic sulfuric acids and derivatives; Sulfuric acid esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015930.txt b/BAFG/MSBNK-BAFG-CSL23111015930.txt index 7c422fd6712..7619db23c41 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015930.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015930.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCCOS(=O)(=O)O CH$IUPAC: InChI=1S/C12H26O4S/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15/h2-12H2,1H3,(H,13,14,15) CH$LINK: CAS 151-41-7 CH$LINK: INCHIKEY MOTZDAYCYVMXPC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003455; Organic compounds; Organic acids and derivatives; Organic sulfuric acids and derivatives; Sulfuric acid esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015931.txt b/BAFG/MSBNK-BAFG-CSL23111015931.txt index f933c280f7b..343b53b6d66 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015931.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015931.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCCOS(=O)(=O)O CH$IUPAC: InChI=1S/C12H26O4S/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15/h2-12H2,1H3,(H,13,14,15) CH$LINK: CAS 151-41-7 CH$LINK: INCHIKEY MOTZDAYCYVMXPC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003455; Organic compounds; Organic acids and derivatives; Organic sulfuric acids and derivatives; Sulfuric acid esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015932.txt b/BAFG/MSBNK-BAFG-CSL23111015932.txt index 043052a319a..ca91b5aae98 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015932.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015932.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCCOS(=O)(=O)O CH$IUPAC: InChI=1S/C12H26O4S/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15/h2-12H2,1H3,(H,13,14,15) CH$LINK: CAS 151-41-7 CH$LINK: INCHIKEY MOTZDAYCYVMXPC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003455; Organic compounds; Organic acids and derivatives; Organic sulfuric acids and derivatives; Sulfuric acid esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015933.txt b/BAFG/MSBNK-BAFG-CSL23111015933.txt index 6ebb054647a..559324f1e7a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015933.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015933.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCCOS(=O)(=O)O CH$IUPAC: InChI=1S/C12H26O4S/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15/h2-12H2,1H3,(H,13,14,15) CH$LINK: CAS 151-41-7 CH$LINK: INCHIKEY MOTZDAYCYVMXPC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003455; Organic compounds; Organic acids and derivatives; Organic sulfuric acids and derivatives; Sulfuric acid esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015934.txt b/BAFG/MSBNK-BAFG-CSL23111015934.txt index ee8079a68e8..f43e5e64eaa 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015934.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015934.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCCOS(=O)(=O)O CH$IUPAC: InChI=1S/C12H26O4S/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15/h2-12H2,1H3,(H,13,14,15) CH$LINK: CAS 151-41-7 CH$LINK: INCHIKEY MOTZDAYCYVMXPC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003455; Organic compounds; Organic acids and derivatives; Organic sulfuric acids and derivatives; Sulfuric acid esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015935.txt b/BAFG/MSBNK-BAFG-CSL23111015935.txt index c77821649bc..f883e6369fe 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015935.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015935.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCCOS(=O)(=O)O CH$IUPAC: InChI=1S/C12H26O4S/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15/h2-12H2,1H3,(H,13,14,15) CH$LINK: CAS 151-41-7 CH$LINK: INCHIKEY MOTZDAYCYVMXPC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003455; Organic compounds; Organic acids and derivatives; Organic sulfuric acids and derivatives; Sulfuric acid esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015936.txt b/BAFG/MSBNK-BAFG-CSL23111015936.txt index d5594a886f9..b31a4d9b2dd 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015936.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015936.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCCOS(=O)(=O)O CH$IUPAC: InChI=1S/C12H26O4S/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15/h2-12H2,1H3,(H,13,14,15) CH$LINK: CAS 151-41-7 CH$LINK: INCHIKEY MOTZDAYCYVMXPC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003455; Organic compounds; Organic acids and derivatives; Organic sulfuric acids and derivatives; Sulfuric acid esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015937.txt b/BAFG/MSBNK-BAFG-CSL23111015937.txt index 9180d9075ea..66be408e242 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015937.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015937.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)NC(=N2)N CH$IUPAC: InChI=1S/C7H7N3/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H3,8,9,10) CH$LINK: CAS 934-32-7 CH$LINK: INCHIKEY JWYUFVNJZUSCSM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015938.txt b/BAFG/MSBNK-BAFG-CSL23111015938.txt index 990eab2c247..1a9b4efb3f3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015938.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015938.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)NC(=N2)N CH$IUPAC: InChI=1S/C7H7N3/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H3,8,9,10) CH$LINK: CAS 934-32-7 CH$LINK: INCHIKEY JWYUFVNJZUSCSM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015939.txt b/BAFG/MSBNK-BAFG-CSL23111015939.txt index f965438445e..078169c3924 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015939.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015939.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)NC(=N2)N CH$IUPAC: InChI=1S/C7H7N3/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H3,8,9,10) CH$LINK: CAS 934-32-7 CH$LINK: INCHIKEY JWYUFVNJZUSCSM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015940.txt b/BAFG/MSBNK-BAFG-CSL23111015940.txt index db28116ca43..0b41c490343 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015940.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015940.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)NC(=N2)N CH$IUPAC: InChI=1S/C7H7N3/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H3,8,9,10) CH$LINK: CAS 934-32-7 CH$LINK: INCHIKEY JWYUFVNJZUSCSM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015941.txt b/BAFG/MSBNK-BAFG-CSL23111015941.txt index 0fa9c343004..a584e59ab75 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015941.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015941.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)NC(=N2)N CH$IUPAC: InChI=1S/C7H7N3/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H3,8,9,10) CH$LINK: CAS 934-32-7 CH$LINK: INCHIKEY JWYUFVNJZUSCSM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015942.txt b/BAFG/MSBNK-BAFG-CSL23111015942.txt index 5953426c4a0..a427e5ad4d3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015942.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015942.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)NC(=N2)N CH$IUPAC: InChI=1S/C7H7N3/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H3,8,9,10) CH$LINK: CAS 934-32-7 CH$LINK: INCHIKEY JWYUFVNJZUSCSM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015943.txt b/BAFG/MSBNK-BAFG-CSL23111015943.txt index 075c0833f8d..5a3a23df411 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015943.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015943.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)NC(=N2)N CH$IUPAC: InChI=1S/C7H7N3/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H3,8,9,10) CH$LINK: CAS 934-32-7 CH$LINK: INCHIKEY JWYUFVNJZUSCSM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015944.txt b/BAFG/MSBNK-BAFG-CSL23111015944.txt index 3bd80a0813e..3d798870019 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015944.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015944.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)NC(=N2)N CH$IUPAC: InChI=1S/C7H7N3/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H3,8,9,10) CH$LINK: CAS 934-32-7 CH$LINK: INCHIKEY JWYUFVNJZUSCSM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015945.txt b/BAFG/MSBNK-BAFG-CSL23111015945.txt index df432bd5c1e..8945064e7bd 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015945.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015945.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)NC(=N2)N CH$IUPAC: InChI=1S/C7H7N3/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H3,8,9,10) CH$LINK: CAS 934-32-7 CH$LINK: INCHIKEY JWYUFVNJZUSCSM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015946.txt b/BAFG/MSBNK-BAFG-CSL23111015946.txt index f6a2529a849..19a29bb5e66 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015946.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015946.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)NC(=N2)N CH$IUPAC: InChI=1S/C7H7N3/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H3,8,9,10) CH$LINK: CAS 934-32-7 CH$LINK: INCHIKEY JWYUFVNJZUSCSM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015947.txt b/BAFG/MSBNK-BAFG-CSL23111015947.txt index 7dde746c4b6..0965b26ff81 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015947.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015947.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)NC(=N2)N CH$IUPAC: InChI=1S/C7H7N3/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H3,8,9,10) CH$LINK: CAS 934-32-7 CH$LINK: INCHIKEY JWYUFVNJZUSCSM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015948.txt b/BAFG/MSBNK-BAFG-CSL23111015948.txt index 7ec011ad95f..962f0d3109f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015948.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015948.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=C(C=C1Cl)Cl)C(=O)O CH$IUPAC: InChI=1S/C7H4Cl2O2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,(H,10,11) CH$LINK: CAS 50-84-0 CH$LINK: INCHIKEY ATCRIUVQKHMXSH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015949.txt b/BAFG/MSBNK-BAFG-CSL23111015949.txt index 6e1689dd760..30b9b87def4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015949.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015949.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=C(C=C1Cl)Cl)C(=O)O CH$IUPAC: InChI=1S/C7H4Cl2O2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,(H,10,11) CH$LINK: CAS 50-84-0 CH$LINK: INCHIKEY ATCRIUVQKHMXSH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015950.txt b/BAFG/MSBNK-BAFG-CSL23111015950.txt index ba65d930461..d2eb18c8096 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015950.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015950.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=C(C=C1Cl)Cl)C(=O)O CH$IUPAC: InChI=1S/C7H4Cl2O2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,(H,10,11) CH$LINK: CAS 50-84-0 CH$LINK: INCHIKEY ATCRIUVQKHMXSH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015951.txt b/BAFG/MSBNK-BAFG-CSL23111015951.txt index 9bf1ea59528..127d96ad6c4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015951.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015951.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=C(C=C1Cl)Cl)C(=O)O CH$IUPAC: InChI=1S/C7H4Cl2O2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,(H,10,11) CH$LINK: CAS 50-84-0 CH$LINK: INCHIKEY ATCRIUVQKHMXSH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015952.txt b/BAFG/MSBNK-BAFG-CSL23111015952.txt index bba21772baa..67dcb467f48 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015952.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015952.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=C(C=C1Cl)Cl)C(=O)O CH$IUPAC: InChI=1S/C7H4Cl2O2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,(H,10,11) CH$LINK: CAS 50-84-0 CH$LINK: INCHIKEY ATCRIUVQKHMXSH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015953.txt b/BAFG/MSBNK-BAFG-CSL23111015953.txt index c95d89ef766..7b62737e081 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015953.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015953.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=C(C=C1Cl)Cl)C(=O)O CH$IUPAC: InChI=1S/C7H4Cl2O2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,(H,10,11) CH$LINK: CAS 50-84-0 CH$LINK: INCHIKEY ATCRIUVQKHMXSH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015954.txt b/BAFG/MSBNK-BAFG-CSL23111015954.txt index 6af983f2c63..b049d034e1b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015954.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015954.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=C(C=C1Cl)Cl)C(=O)O CH$IUPAC: InChI=1S/C7H4Cl2O2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,(H,10,11) CH$LINK: CAS 50-84-0 CH$LINK: INCHIKEY ATCRIUVQKHMXSH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015955.txt b/BAFG/MSBNK-BAFG-CSL23111015955.txt index 9bf5671ab04..3e0fb697dca 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015955.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015955.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=C(C=C1Cl)Cl)C(=O)O CH$IUPAC: InChI=1S/C7H4Cl2O2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,(H,10,11) CH$LINK: CAS 50-84-0 CH$LINK: INCHIKEY ATCRIUVQKHMXSH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015956.txt b/BAFG/MSBNK-BAFG-CSL23111015956.txt index dbb314b6389..f63d2571e2b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015956.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015956.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=C(C=C1Cl)Cl)C(=O)O CH$IUPAC: InChI=1S/C7H4Cl2O2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,(H,10,11) CH$LINK: CAS 50-84-0 CH$LINK: INCHIKEY ATCRIUVQKHMXSH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015957.txt b/BAFG/MSBNK-BAFG-CSL23111015957.txt index cbfa09fdc5f..3c36c44bdb7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015957.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015957.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=C(C=C1Cl)Cl)C(=O)O CH$IUPAC: InChI=1S/C7H4Cl2O2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,(H,10,11) CH$LINK: CAS 50-84-0 CH$LINK: INCHIKEY ATCRIUVQKHMXSH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015958.txt b/BAFG/MSBNK-BAFG-CSL23111015958.txt index 8be2c9294e2..4c00aa424c7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015958.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015958.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=C(C=C1Cl)Cl)C(=O)O CH$IUPAC: InChI=1S/C7H4Cl2O2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,(H,10,11) CH$LINK: CAS 50-84-0 CH$LINK: INCHIKEY ATCRIUVQKHMXSH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015959.txt b/BAFG/MSBNK-BAFG-CSL23111015959.txt index d2d2271a3f7..1a54f77911e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015959.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015959.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=C(C=C1Cl)Cl)C(=O)O CH$IUPAC: InChI=1S/C7H4Cl2O2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,(H,10,11) CH$LINK: CAS 50-84-0 CH$LINK: INCHIKEY ATCRIUVQKHMXSH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015960.txt b/BAFG/MSBNK-BAFG-CSL23111015960.txt index 07ed29116bf..969c77a17be 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015960.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015960.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=C(C=C1Cl)Cl)C(=O)O CH$IUPAC: InChI=1S/C7H4Cl2O2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,(H,10,11) CH$LINK: CAS 50-84-0 CH$LINK: INCHIKEY ATCRIUVQKHMXSH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015961.txt b/BAFG/MSBNK-BAFG-CSL23111015961.txt index 33c19a4660f..8baa9b20218 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015961.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015961.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=C(C=C1Cl)Cl)C(=O)O CH$IUPAC: InChI=1S/C7H4Cl2O2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,(H,10,11) CH$LINK: CAS 50-84-0 CH$LINK: INCHIKEY ATCRIUVQKHMXSH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015962.txt b/BAFG/MSBNK-BAFG-CSL23111015962.txt index b97912087d6..6bcd0b049ce 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015962.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015962.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=C(C=C1Cl)Cl)C(=O)O CH$IUPAC: InChI=1S/C7H4Cl2O2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,(H,10,11) CH$LINK: CAS 50-84-0 CH$LINK: INCHIKEY ATCRIUVQKHMXSH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015963.txt b/BAFG/MSBNK-BAFG-CSL23111015963.txt index 02a824d09e4..49ea7a2bf70 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015963.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015963.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=C(C=C1Cl)Cl)C(=O)O CH$IUPAC: InChI=1S/C7H4Cl2O2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,(H,10,11) CH$LINK: CAS 50-84-0 CH$LINK: INCHIKEY ATCRIUVQKHMXSH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015964.txt b/BAFG/MSBNK-BAFG-CSL23111015964.txt index 3712a883a70..fa278d620c5 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015964.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015964.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=O)NS2 CH$IUPAC: InChI=1S/C7H5NOS/c9-7-5-3-1-2-4-6(5)10-8-7/h1-4H,(H,8,9) CH$LINK: CAS 2634-33-5 CH$LINK: INCHIKEY DMSMPAJRVJJAGA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015965.txt b/BAFG/MSBNK-BAFG-CSL23111015965.txt index 6f531e33cdc..a8686a839c1 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015965.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015965.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=O)NS2 CH$IUPAC: InChI=1S/C7H5NOS/c9-7-5-3-1-2-4-6(5)10-8-7/h1-4H,(H,8,9) CH$LINK: CAS 2634-33-5 CH$LINK: INCHIKEY DMSMPAJRVJJAGA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015966.txt b/BAFG/MSBNK-BAFG-CSL23111015966.txt index 2d413a3c7ae..e2a7bc56ddc 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015966.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015966.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=O)NS2 CH$IUPAC: InChI=1S/C7H5NOS/c9-7-5-3-1-2-4-6(5)10-8-7/h1-4H,(H,8,9) CH$LINK: CAS 2634-33-5 CH$LINK: INCHIKEY DMSMPAJRVJJAGA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015967.txt b/BAFG/MSBNK-BAFG-CSL23111015967.txt index c827dba9e30..39ca7b84afe 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015967.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015967.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=O)NS2 CH$IUPAC: InChI=1S/C7H5NOS/c9-7-5-3-1-2-4-6(5)10-8-7/h1-4H,(H,8,9) CH$LINK: CAS 2634-33-5 CH$LINK: INCHIKEY DMSMPAJRVJJAGA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015968.txt b/BAFG/MSBNK-BAFG-CSL23111015968.txt index a26828bf0f0..96ab7c842af 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015968.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015968.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=O)NS2 CH$IUPAC: InChI=1S/C7H5NOS/c9-7-5-3-1-2-4-6(5)10-8-7/h1-4H,(H,8,9) CH$LINK: CAS 2634-33-5 CH$LINK: INCHIKEY DMSMPAJRVJJAGA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015969.txt b/BAFG/MSBNK-BAFG-CSL23111015969.txt index 5175e8356f9..998e6cf9452 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015969.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015969.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=O)NS2 CH$IUPAC: InChI=1S/C7H5NOS/c9-7-5-3-1-2-4-6(5)10-8-7/h1-4H,(H,8,9) CH$LINK: CAS 2634-33-5 CH$LINK: INCHIKEY DMSMPAJRVJJAGA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015970.txt b/BAFG/MSBNK-BAFG-CSL23111015970.txt index f160f9c94ba..af6c6e8aa8b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015970.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015970.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=O)NS2 CH$IUPAC: InChI=1S/C7H5NOS/c9-7-5-3-1-2-4-6(5)10-8-7/h1-4H,(H,8,9) CH$LINK: CAS 2634-33-5 CH$LINK: INCHIKEY DMSMPAJRVJJAGA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015971.txt b/BAFG/MSBNK-BAFG-CSL23111015971.txt index d801744e32e..a18cdabdb4c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015971.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015971.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=O)NS2 CH$IUPAC: InChI=1S/C7H5NOS/c9-7-5-3-1-2-4-6(5)10-8-7/h1-4H,(H,8,9) CH$LINK: CAS 2634-33-5 CH$LINK: INCHIKEY DMSMPAJRVJJAGA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015972.txt b/BAFG/MSBNK-BAFG-CSL23111015972.txt index 027dca8e662..a9e9e5c1d13 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015972.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015972.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=O)NS2 CH$IUPAC: InChI=1S/C7H5NOS/c9-7-5-3-1-2-4-6(5)10-8-7/h1-4H,(H,8,9) CH$LINK: CAS 2634-33-5 CH$LINK: INCHIKEY DMSMPAJRVJJAGA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015973.txt b/BAFG/MSBNK-BAFG-CSL23111015973.txt index 4e8db09dadb..1a4c611c861 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015973.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015973.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=O)NS2 CH$IUPAC: InChI=1S/C7H5NOS/c9-7-5-3-1-2-4-6(5)10-8-7/h1-4H,(H,8,9) CH$LINK: CAS 2634-33-5 CH$LINK: INCHIKEY DMSMPAJRVJJAGA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015974.txt b/BAFG/MSBNK-BAFG-CSL23111015974.txt index 552432eda3c..ab60ad24696 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015974.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015974.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=O)NS2 CH$IUPAC: InChI=1S/C7H5NOS/c9-7-5-3-1-2-4-6(5)10-8-7/h1-4H,(H,8,9) CH$LINK: CAS 2634-33-5 CH$LINK: INCHIKEY DMSMPAJRVJJAGA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015975.txt b/BAFG/MSBNK-BAFG-CSL23111015975.txt index c9c7078ef1a..d3fd0ccaf45 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015975.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015975.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=O)NS2 CH$IUPAC: InChI=1S/C7H5NOS/c9-7-5-3-1-2-4-6(5)10-8-7/h1-4H,(H,8,9) CH$LINK: CAS 2634-33-5 CH$LINK: INCHIKEY DMSMPAJRVJJAGA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015976.txt b/BAFG/MSBNK-BAFG-CSL23111015976.txt index ca8c44b7b79..5b4fdbe8028 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015976.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015976.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=O)NS2 CH$IUPAC: InChI=1S/C7H5NOS/c9-7-5-3-1-2-4-6(5)10-8-7/h1-4H,(H,8,9) CH$LINK: CAS 2634-33-5 CH$LINK: INCHIKEY DMSMPAJRVJJAGA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015977.txt b/BAFG/MSBNK-BAFG-CSL23111015977.txt index fa6b15e2720..77904ab85ac 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015977.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015977.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=O)NS2 CH$IUPAC: InChI=1S/C7H5NOS/c9-7-5-3-1-2-4-6(5)10-8-7/h1-4H,(H,8,9) CH$LINK: CAS 2634-33-5 CH$LINK: INCHIKEY DMSMPAJRVJJAGA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015978.txt b/BAFG/MSBNK-BAFG-CSL23111015978.txt index 91b993dd9d5..9abd35e6ba3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015978.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015978.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=O)NS2 CH$IUPAC: InChI=1S/C7H5NOS/c9-7-5-3-1-2-4-6(5)10-8-7/h1-4H,(H,8,9) CH$LINK: CAS 2634-33-5 CH$LINK: INCHIKEY DMSMPAJRVJJAGA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015979.txt b/BAFG/MSBNK-BAFG-CSL23111015979.txt index c55293669db..f436575909e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015979.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015979.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=O)NS2 CH$IUPAC: InChI=1S/C7H5NOS/c9-7-5-3-1-2-4-6(5)10-8-7/h1-4H,(H,8,9) CH$LINK: CAS 2634-33-5 CH$LINK: INCHIKEY DMSMPAJRVJJAGA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015980.txt b/BAFG/MSBNK-BAFG-CSL23111015980.txt index 56eeda2d602..dfd0c3882cb 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015980.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015980.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC#C CH$IUPAC: InChI=1S/C19H24O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h1,9,14,16-17H,8,10H2,2-6H3 CH$LINK: CAS 23031-36-9 CH$LINK: INCHIKEY SMKRKQBMYOFFMU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000324; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty acid esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015981.txt b/BAFG/MSBNK-BAFG-CSL23111015981.txt index 6b79bf670b6..eed20e8e2b3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015981.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015981.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC#C CH$IUPAC: InChI=1S/C19H24O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h1,9,14,16-17H,8,10H2,2-6H3 CH$LINK: CAS 23031-36-9 CH$LINK: INCHIKEY SMKRKQBMYOFFMU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000324; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty acid esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015982.txt b/BAFG/MSBNK-BAFG-CSL23111015982.txt index 8181f99e3d7..382defbbd57 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015982.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015982.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC#C CH$IUPAC: InChI=1S/C19H24O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h1,9,14,16-17H,8,10H2,2-6H3 CH$LINK: CAS 23031-36-9 CH$LINK: INCHIKEY SMKRKQBMYOFFMU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000324; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty acid esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015983.txt b/BAFG/MSBNK-BAFG-CSL23111015983.txt index a8a4300328d..c388a48fc6f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015983.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015983.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC#C CH$IUPAC: InChI=1S/C19H24O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h1,9,14,16-17H,8,10H2,2-6H3 CH$LINK: CAS 23031-36-9 CH$LINK: INCHIKEY SMKRKQBMYOFFMU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000324; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty acid esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015984.txt b/BAFG/MSBNK-BAFG-CSL23111015984.txt index 961d907b561..dd08d41d708 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015984.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015984.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC#C CH$IUPAC: InChI=1S/C19H24O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h1,9,14,16-17H,8,10H2,2-6H3 CH$LINK: CAS 23031-36-9 CH$LINK: INCHIKEY SMKRKQBMYOFFMU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000324; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty acid esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015985.txt b/BAFG/MSBNK-BAFG-CSL23111015985.txt index dad1cebce57..bcbaffc7af9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015985.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015985.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC#C CH$IUPAC: InChI=1S/C19H24O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h1,9,14,16-17H,8,10H2,2-6H3 CH$LINK: CAS 23031-36-9 CH$LINK: INCHIKEY SMKRKQBMYOFFMU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000324; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty acid esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015986.txt b/BAFG/MSBNK-BAFG-CSL23111015986.txt index 6c848f8dc9a..6bc98f9e0c2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015986.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015986.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC#C CH$IUPAC: InChI=1S/C19H24O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h1,9,14,16-17H,8,10H2,2-6H3 CH$LINK: CAS 23031-36-9 CH$LINK: INCHIKEY SMKRKQBMYOFFMU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000324; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty acid esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015987.txt b/BAFG/MSBNK-BAFG-CSL23111015987.txt index e606928e3a5..601a177a562 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015987.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015987.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC#C CH$IUPAC: InChI=1S/C19H24O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h1,9,14,16-17H,8,10H2,2-6H3 CH$LINK: CAS 23031-36-9 CH$LINK: INCHIKEY SMKRKQBMYOFFMU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000324; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty acid esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015988.txt b/BAFG/MSBNK-BAFG-CSL23111015988.txt index 653ffd7b028..b8e99cb264e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015988.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015988.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC#C CH$IUPAC: InChI=1S/C19H24O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h1,9,14,16-17H,8,10H2,2-6H3 CH$LINK: CAS 23031-36-9 CH$LINK: INCHIKEY SMKRKQBMYOFFMU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000324; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty acid esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015989.txt b/BAFG/MSBNK-BAFG-CSL23111015989.txt index a75b3ffc227..eb1abc99a00 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015989.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015989.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC#C CH$IUPAC: InChI=1S/C19H24O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h1,9,14,16-17H,8,10H2,2-6H3 CH$LINK: CAS 23031-36-9 CH$LINK: INCHIKEY SMKRKQBMYOFFMU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000324; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty acid esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015990.txt b/BAFG/MSBNK-BAFG-CSL23111015990.txt index a723078c9fd..dc09ad77d11 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015990.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015990.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC#C CH$IUPAC: InChI=1S/C19H24O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h1,9,14,16-17H,8,10H2,2-6H3 CH$LINK: CAS 23031-36-9 CH$LINK: INCHIKEY SMKRKQBMYOFFMU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000324; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty acid esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015991.txt b/BAFG/MSBNK-BAFG-CSL23111015991.txt index a667696e9f0..1dd2c8bb4f3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015991.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015991.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC#C CH$IUPAC: InChI=1S/C19H24O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h1,9,14,16-17H,8,10H2,2-6H3 CH$LINK: CAS 23031-36-9 CH$LINK: INCHIKEY SMKRKQBMYOFFMU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000324; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty acid esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015992.txt b/BAFG/MSBNK-BAFG-CSL23111015992.txt index 36b74e3c186..24cd6ac6a17 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015992.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015992.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC#C CH$IUPAC: InChI=1S/C19H24O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h1,9,14,16-17H,8,10H2,2-6H3 CH$LINK: CAS 23031-36-9 CH$LINK: INCHIKEY SMKRKQBMYOFFMU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000324; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty acid esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015993.txt b/BAFG/MSBNK-BAFG-CSL23111015993.txt index 8329640ecc3..28883b357ab 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015993.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015993.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC#C CH$IUPAC: InChI=1S/C19H24O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h1,9,14,16-17H,8,10H2,2-6H3 CH$LINK: CAS 23031-36-9 CH$LINK: INCHIKEY SMKRKQBMYOFFMU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000324; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty acid esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015994.txt b/BAFG/MSBNK-BAFG-CSL23111015994.txt index 58d3c83a42b..a6d464130c9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015994.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015994.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC#C CH$IUPAC: InChI=1S/C19H24O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h1,9,14,16-17H,8,10H2,2-6H3 CH$LINK: CAS 23031-36-9 CH$LINK: INCHIKEY SMKRKQBMYOFFMU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000324; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty acid esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015995.txt b/BAFG/MSBNK-BAFG-CSL23111015995.txt index fe636e4972e..355b32ea7bb 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015995.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015995.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC#C CH$IUPAC: InChI=1S/C19H24O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h1,9,14,16-17H,8,10H2,2-6H3 CH$LINK: CAS 23031-36-9 CH$LINK: INCHIKEY SMKRKQBMYOFFMU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000324; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty acid esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015996.txt b/BAFG/MSBNK-BAFG-CSL23111015996.txt index bd11e2836ad..447d7c12833 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015996.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015996.txt @@ -15,6 +15,7 @@ CH$SMILES: [O-]P(OC[C@H]1O[C@@H]([N+]2=CC=CC(C(N)=O)=C2)[C@H](O)[C@@H]1O)(OP(O)( CH$IUPAC: InChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/t10-,11?,13-,14?,15-,16?,20-,21?/m1/s1 CH$LINK: CAS 53-84-9 CH$LINK: INCHIKEY BAWFJGJZGIEFAR-HIBWLZFTSA-N +CH$LINK: ChemOnt CHEMONTID:0001544; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleotides; Purine ribonucleotides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015997.txt b/BAFG/MSBNK-BAFG-CSL23111015997.txt index 47fe31d3bf8..6ba0d47e76f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015997.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015997.txt @@ -15,6 +15,7 @@ CH$SMILES: [O-]P(OC[C@H]1O[C@@H]([N+]2=CC=CC(C(N)=O)=C2)[C@H](O)[C@@H]1O)(OP(O)( CH$IUPAC: InChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/t10-,11?,13-,14?,15-,16?,20-,21?/m1/s1 CH$LINK: CAS 53-84-9 CH$LINK: INCHIKEY BAWFJGJZGIEFAR-HIBWLZFTSA-N +CH$LINK: ChemOnt CHEMONTID:0001544; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleotides; Purine ribonucleotides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015998.txt b/BAFG/MSBNK-BAFG-CSL23111015998.txt index 63f944148af..c5d285370bb 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015998.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015998.txt @@ -15,6 +15,7 @@ CH$SMILES: [O-]P(OC[C@H]1O[C@@H]([N+]2=CC=CC(C(N)=O)=C2)[C@H](O)[C@@H]1O)(OP(O)( CH$IUPAC: InChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/t10-,11?,13-,14?,15-,16?,20-,21?/m1/s1 CH$LINK: CAS 53-84-9 CH$LINK: INCHIKEY BAWFJGJZGIEFAR-HIBWLZFTSA-N +CH$LINK: ChemOnt CHEMONTID:0001544; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleotides; Purine ribonucleotides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111015999.txt b/BAFG/MSBNK-BAFG-CSL23111015999.txt index 188123f0a13..890ae826433 100644 --- a/BAFG/MSBNK-BAFG-CSL23111015999.txt +++ b/BAFG/MSBNK-BAFG-CSL23111015999.txt @@ -15,6 +15,7 @@ CH$SMILES: [O-]P(OC[C@H]1O[C@@H]([N+]2=CC=CC(C(N)=O)=C2)[C@H](O)[C@@H]1O)(OP(O)( CH$IUPAC: InChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/t10-,11?,13-,14?,15-,16?,20-,21?/m1/s1 CH$LINK: CAS 53-84-9 CH$LINK: INCHIKEY BAWFJGJZGIEFAR-HIBWLZFTSA-N +CH$LINK: ChemOnt CHEMONTID:0001544; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleotides; Purine ribonucleotides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016000.txt b/BAFG/MSBNK-BAFG-CSL23111016000.txt index f07ef952e7c..9887e340e23 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016000.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016000.txt @@ -15,6 +15,7 @@ CH$SMILES: [O-]P(OC[C@H]1O[C@@H]([N+]2=CC=CC(C(N)=O)=C2)[C@H](O)[C@@H]1O)(OP(O)( CH$IUPAC: InChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/t10-,11?,13-,14?,15-,16?,20-,21?/m1/s1 CH$LINK: CAS 53-84-9 CH$LINK: INCHIKEY BAWFJGJZGIEFAR-HIBWLZFTSA-N +CH$LINK: ChemOnt CHEMONTID:0001544; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleotides; Purine ribonucleotides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016001.txt b/BAFG/MSBNK-BAFG-CSL23111016001.txt index 2738fbed300..e9db5507151 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016001.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016001.txt @@ -15,6 +15,7 @@ CH$SMILES: [O-]P(OC[C@H]1O[C@@H]([N+]2=CC=CC(C(N)=O)=C2)[C@H](O)[C@@H]1O)(OP(O)( CH$IUPAC: InChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/t10-,11?,13-,14?,15-,16?,20-,21?/m1/s1 CH$LINK: CAS 53-84-9 CH$LINK: INCHIKEY BAWFJGJZGIEFAR-HIBWLZFTSA-N +CH$LINK: ChemOnt CHEMONTID:0001544; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleotides; Purine ribonucleotides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016002.txt b/BAFG/MSBNK-BAFG-CSL23111016002.txt index 205f79c9373..24b451d0ed7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016002.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016002.txt @@ -15,6 +15,7 @@ CH$SMILES: [O-]P(OC[C@H]1O[C@@H]([N+]2=CC=CC(C(N)=O)=C2)[C@H](O)[C@@H]1O)(OP(O)( CH$IUPAC: InChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/t10-,11?,13-,14?,15-,16?,20-,21?/m1/s1 CH$LINK: CAS 53-84-9 CH$LINK: INCHIKEY BAWFJGJZGIEFAR-HIBWLZFTSA-N +CH$LINK: ChemOnt CHEMONTID:0001544; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleotides; Purine ribonucleotides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016003.txt b/BAFG/MSBNK-BAFG-CSL23111016003.txt index de8c5e7c85c..d08554110b9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016003.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016003.txt @@ -15,6 +15,7 @@ CH$SMILES: [O-]P(OC[C@H]1O[C@@H]([N+]2=CC=CC(C(N)=O)=C2)[C@H](O)[C@@H]1O)(OP(O)( CH$IUPAC: InChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/t10-,11?,13-,14?,15-,16?,20-,21?/m1/s1 CH$LINK: CAS 53-84-9 CH$LINK: INCHIKEY BAWFJGJZGIEFAR-HIBWLZFTSA-N +CH$LINK: ChemOnt CHEMONTID:0001544; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleotides; Purine ribonucleotides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016004.txt b/BAFG/MSBNK-BAFG-CSL23111016004.txt index 25987a7f11d..461bdaa2006 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016004.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016004.txt @@ -15,6 +15,7 @@ CH$SMILES: [O-]P(OC[C@H]1O[C@@H]([N+]2=CC=CC(C(N)=O)=C2)[C@H](O)[C@@H]1O)(OP(O)( CH$IUPAC: InChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/t10-,11?,13-,14?,15-,16?,20-,21?/m1/s1 CH$LINK: CAS 53-84-9 CH$LINK: INCHIKEY BAWFJGJZGIEFAR-HIBWLZFTSA-N +CH$LINK: ChemOnt CHEMONTID:0001544; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleotides; Purine ribonucleotides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016005.txt b/BAFG/MSBNK-BAFG-CSL23111016005.txt index a915081f724..e109826af0a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016005.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016005.txt @@ -15,6 +15,7 @@ CH$SMILES: [O-]P(OC[C@H]1O[C@@H]([N+]2=CC=CC(C(N)=O)=C2)[C@H](O)[C@@H]1O)(OP(O)( CH$IUPAC: InChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/t10-,11?,13-,14?,15-,16?,20-,21?/m1/s1 CH$LINK: CAS 53-84-9 CH$LINK: INCHIKEY BAWFJGJZGIEFAR-HIBWLZFTSA-N +CH$LINK: ChemOnt CHEMONTID:0001544; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleotides; Purine ribonucleotides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016006.txt b/BAFG/MSBNK-BAFG-CSL23111016006.txt index 7c6a593c97c..156944fa930 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016006.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016006.txt @@ -15,6 +15,7 @@ CH$SMILES: [O-]P(OC[C@H]1O[C@@H]([N+]2=CC=CC(C(N)=O)=C2)[C@H](O)[C@@H]1O)(OP(O)( CH$IUPAC: InChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/t10-,11?,13-,14?,15-,16?,20-,21?/m1/s1 CH$LINK: CAS 53-84-9 CH$LINK: INCHIKEY BAWFJGJZGIEFAR-HIBWLZFTSA-N +CH$LINK: ChemOnt CHEMONTID:0001544; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleotides; Purine ribonucleotides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016007.txt b/BAFG/MSBNK-BAFG-CSL23111016007.txt index 0c571893869..0f9977049ea 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016007.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016007.txt @@ -15,6 +15,7 @@ CH$SMILES: [O-]P(OC[C@H]1O[C@@H]([N+]2=CC=CC(C(N)=O)=C2)[C@H](O)[C@@H]1O)(OP(O)( CH$IUPAC: InChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/t10-,11?,13-,14?,15-,16?,20-,21?/m1/s1 CH$LINK: CAS 53-84-9 CH$LINK: INCHIKEY BAWFJGJZGIEFAR-HIBWLZFTSA-N +CH$LINK: ChemOnt CHEMONTID:0001544; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleotides; Purine ribonucleotides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016008.txt b/BAFG/MSBNK-BAFG-CSL23111016008.txt index 9945bce2184..6f1a5649c81 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016008.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016008.txt @@ -15,6 +15,7 @@ CH$SMILES: [O-]P(OC[C@H]1O[C@@H]([N+]2=CC=CC(C(N)=O)=C2)[C@H](O)[C@@H]1O)(OP(O)( CH$IUPAC: InChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/t10-,11?,13-,14?,15-,16?,20-,21?/m1/s1 CH$LINK: CAS 53-84-9 CH$LINK: INCHIKEY BAWFJGJZGIEFAR-HIBWLZFTSA-N +CH$LINK: ChemOnt CHEMONTID:0001544; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleotides; Purine ribonucleotides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016009.txt b/BAFG/MSBNK-BAFG-CSL23111016009.txt index aecd3e8abb0..fbe3f79f996 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016009.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016009.txt @@ -15,6 +15,7 @@ CH$SMILES: [O-]P(OC[C@H]1O[C@@H]([N+]2=CC=CC(C(N)=O)=C2)[C@H](O)[C@@H]1O)(OP(O)( CH$IUPAC: InChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/t10-,11?,13-,14?,15-,16?,20-,21?/m1/s1 CH$LINK: CAS 53-84-9 CH$LINK: INCHIKEY BAWFJGJZGIEFAR-HIBWLZFTSA-N +CH$LINK: ChemOnt CHEMONTID:0001544; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleotides; Purine ribonucleotides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016010.txt b/BAFG/MSBNK-BAFG-CSL23111016010.txt index dd2913d9aa4..54f18736592 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016010.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016010.txt @@ -15,6 +15,7 @@ CH$SMILES: [O-]P(OC[C@H]1O[C@@H]([N+]2=CC=CC(C(N)=O)=C2)[C@H](O)[C@@H]1O)(OP(O)( CH$IUPAC: InChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/t10-,11?,13-,14?,15-,16?,20-,21?/m1/s1 CH$LINK: CAS 53-84-9 CH$LINK: INCHIKEY BAWFJGJZGIEFAR-HIBWLZFTSA-N +CH$LINK: ChemOnt CHEMONTID:0001544; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleotides; Purine ribonucleotides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016011.txt b/BAFG/MSBNK-BAFG-CSL23111016011.txt index 970331b35bc..5ed06b6f923 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016011.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016011.txt @@ -15,6 +15,7 @@ CH$SMILES: [O-]P(OC[C@H]1O[C@@H]([N+]2=CC=CC(C(N)=O)=C2)[C@H](O)[C@@H]1O)(OP(O)( CH$IUPAC: InChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/t10-,11?,13-,14?,15-,16?,20-,21?/m1/s1 CH$LINK: CAS 53-84-9 CH$LINK: INCHIKEY BAWFJGJZGIEFAR-HIBWLZFTSA-N +CH$LINK: ChemOnt CHEMONTID:0001544; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleotides; Purine ribonucleotides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016012.txt b/BAFG/MSBNK-BAFG-CSL23111016012.txt index e95e518da17..574330897fb 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016012.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016012.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C=CC(=C1)O)SC CH$IUPAC: InChI=1S/C8H10OS/c1-6-5-7(9)3-4-8(6)10-2/h3-5,9H,1-2H3 CH$LINK: CAS 3120-74-9 CH$LINK: INCHIKEY VKALYYFVKBXHTF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001272; Organic compounds; Benzenoids; Phenols; Cresols AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016013.txt b/BAFG/MSBNK-BAFG-CSL23111016013.txt index 0aee36290be..e70939c9daa 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016013.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016013.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C=CC(=C1)O)SC CH$IUPAC: InChI=1S/C8H10OS/c1-6-5-7(9)3-4-8(6)10-2/h3-5,9H,1-2H3 CH$LINK: CAS 3120-74-9 CH$LINK: INCHIKEY VKALYYFVKBXHTF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001272; Organic compounds; Benzenoids; Phenols; Cresols AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016014.txt b/BAFG/MSBNK-BAFG-CSL23111016014.txt index 5ed840d3e6d..60c73e54eae 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016014.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016014.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C=CC(=C1)O)SC CH$IUPAC: InChI=1S/C8H10OS/c1-6-5-7(9)3-4-8(6)10-2/h3-5,9H,1-2H3 CH$LINK: CAS 3120-74-9 CH$LINK: INCHIKEY VKALYYFVKBXHTF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001272; Organic compounds; Benzenoids; Phenols; Cresols AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016015.txt b/BAFG/MSBNK-BAFG-CSL23111016015.txt index c8d71ed4e0b..e1787d08daa 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016015.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016015.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C=CC(=C1)O)SC CH$IUPAC: InChI=1S/C8H10OS/c1-6-5-7(9)3-4-8(6)10-2/h3-5,9H,1-2H3 CH$LINK: CAS 3120-74-9 CH$LINK: INCHIKEY VKALYYFVKBXHTF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001272; Organic compounds; Benzenoids; Phenols; Cresols AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016016.txt b/BAFG/MSBNK-BAFG-CSL23111016016.txt index 6a388a00f29..1882d68632e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016016.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016016.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C=CC(=C1)O)SC CH$IUPAC: InChI=1S/C8H10OS/c1-6-5-7(9)3-4-8(6)10-2/h3-5,9H,1-2H3 CH$LINK: CAS 3120-74-9 CH$LINK: INCHIKEY VKALYYFVKBXHTF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001272; Organic compounds; Benzenoids; Phenols; Cresols AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016017.txt b/BAFG/MSBNK-BAFG-CSL23111016017.txt index 0e7efa7950a..61a8514e27e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016017.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016017.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C=CC(=C1)O)SC CH$IUPAC: InChI=1S/C8H10OS/c1-6-5-7(9)3-4-8(6)10-2/h3-5,9H,1-2H3 CH$LINK: CAS 3120-74-9 CH$LINK: INCHIKEY VKALYYFVKBXHTF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001272; Organic compounds; Benzenoids; Phenols; Cresols AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016018.txt b/BAFG/MSBNK-BAFG-CSL23111016018.txt index 967b973d967..37c8c235bbe 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016018.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016018.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C=CC(=C1)O)SC CH$IUPAC: InChI=1S/C8H10OS/c1-6-5-7(9)3-4-8(6)10-2/h3-5,9H,1-2H3 CH$LINK: CAS 3120-74-9 CH$LINK: INCHIKEY VKALYYFVKBXHTF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001272; Organic compounds; Benzenoids; Phenols; Cresols AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016019.txt b/BAFG/MSBNK-BAFG-CSL23111016019.txt index 9671c076480..35f2753315a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016019.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016019.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C=CC(=C1)O)SC CH$IUPAC: InChI=1S/C8H10OS/c1-6-5-7(9)3-4-8(6)10-2/h3-5,9H,1-2H3 CH$LINK: CAS 3120-74-9 CH$LINK: INCHIKEY VKALYYFVKBXHTF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001272; Organic compounds; Benzenoids; Phenols; Cresols AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016020.txt b/BAFG/MSBNK-BAFG-CSL23111016020.txt index fa20b24e06d..4fd1b6c0f48 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016020.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016020.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C=CC(=C1)O)SC CH$IUPAC: InChI=1S/C8H10OS/c1-6-5-7(9)3-4-8(6)10-2/h3-5,9H,1-2H3 CH$LINK: CAS 3120-74-9 CH$LINK: INCHIKEY VKALYYFVKBXHTF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001272; Organic compounds; Benzenoids; Phenols; Cresols AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016021.txt b/BAFG/MSBNK-BAFG-CSL23111016021.txt index 21e5d95db32..0aa7318465d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016021.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016021.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C=CC(=C1)O)SC CH$IUPAC: InChI=1S/C8H10OS/c1-6-5-7(9)3-4-8(6)10-2/h3-5,9H,1-2H3 CH$LINK: CAS 3120-74-9 CH$LINK: INCHIKEY VKALYYFVKBXHTF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001272; Organic compounds; Benzenoids; Phenols; Cresols AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016022.txt b/BAFG/MSBNK-BAFG-CSL23111016022.txt index 093c3b48af5..58cb708251a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016022.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016022.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C=CC(=C1)O)SC CH$IUPAC: InChI=1S/C8H10OS/c1-6-5-7(9)3-4-8(6)10-2/h3-5,9H,1-2H3 CH$LINK: CAS 3120-74-9 CH$LINK: INCHIKEY VKALYYFVKBXHTF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001272; Organic compounds; Benzenoids; Phenols; Cresols AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016023.txt b/BAFG/MSBNK-BAFG-CSL23111016023.txt index eb18c4b0bd5..0ca3d3f3e35 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016023.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016023.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C=CC(=C1)O)SC CH$IUPAC: InChI=1S/C8H10OS/c1-6-5-7(9)3-4-8(6)10-2/h3-5,9H,1-2H3 CH$LINK: CAS 3120-74-9 CH$LINK: INCHIKEY VKALYYFVKBXHTF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001272; Organic compounds; Benzenoids; Phenols; Cresols AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016024.txt b/BAFG/MSBNK-BAFG-CSL23111016024.txt index 7089b58872b..d30f41984ab 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016024.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016024.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C=CC(=C1)O)SC CH$IUPAC: InChI=1S/C8H10OS/c1-6-5-7(9)3-4-8(6)10-2/h3-5,9H,1-2H3 CH$LINK: CAS 3120-74-9 CH$LINK: INCHIKEY VKALYYFVKBXHTF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001272; Organic compounds; Benzenoids; Phenols; Cresols AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016025.txt b/BAFG/MSBNK-BAFG-CSL23111016025.txt index 1de2faa40e5..89eab3f759b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016025.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016025.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C=CC(=C1)O)SC CH$IUPAC: InChI=1S/C8H10OS/c1-6-5-7(9)3-4-8(6)10-2/h3-5,9H,1-2H3 CH$LINK: CAS 3120-74-9 CH$LINK: INCHIKEY VKALYYFVKBXHTF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001272; Organic compounds; Benzenoids; Phenols; Cresols AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016026.txt b/BAFG/MSBNK-BAFG-CSL23111016026.txt index 46c7826b201..f779e95e8c1 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016026.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016026.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCN1CCCC1=O CH$IUPAC: InChI=1S/C12H23NO/c1-2-3-4-5-6-7-10-13-11-8-9-12(13)14/h2-11H2,1H3 CH$LINK: CAS 2687-94-7 CH$LINK: INCHIKEY WPPOGHDFAVQKLN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003449; Organic compounds; Organoheterocyclic compounds; Pyrrolidines; N-alkylpyrrolidines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016027.txt b/BAFG/MSBNK-BAFG-CSL23111016027.txt index 093a4fa2c89..b9453358744 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016027.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016027.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCN1CCCC1=O CH$IUPAC: InChI=1S/C12H23NO/c1-2-3-4-5-6-7-10-13-11-8-9-12(13)14/h2-11H2,1H3 CH$LINK: CAS 2687-94-7 CH$LINK: INCHIKEY WPPOGHDFAVQKLN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003449; Organic compounds; Organoheterocyclic compounds; Pyrrolidines; N-alkylpyrrolidines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016028.txt b/BAFG/MSBNK-BAFG-CSL23111016028.txt index c0da9bc674b..e66ac8832ed 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016028.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016028.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCN1CCCC1=O CH$IUPAC: InChI=1S/C12H23NO/c1-2-3-4-5-6-7-10-13-11-8-9-12(13)14/h2-11H2,1H3 CH$LINK: CAS 2687-94-7 CH$LINK: INCHIKEY WPPOGHDFAVQKLN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003449; Organic compounds; Organoheterocyclic compounds; Pyrrolidines; N-alkylpyrrolidines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016029.txt b/BAFG/MSBNK-BAFG-CSL23111016029.txt index c3e2a7ae3d0..23e636ac1a2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016029.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016029.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCN1CCCC1=O CH$IUPAC: InChI=1S/C12H23NO/c1-2-3-4-5-6-7-10-13-11-8-9-12(13)14/h2-11H2,1H3 CH$LINK: CAS 2687-94-7 CH$LINK: INCHIKEY WPPOGHDFAVQKLN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003449; Organic compounds; Organoheterocyclic compounds; Pyrrolidines; N-alkylpyrrolidines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016030.txt b/BAFG/MSBNK-BAFG-CSL23111016030.txt index 194f56cf187..cb67b4418bc 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016030.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016030.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCN1CCCC1=O CH$IUPAC: InChI=1S/C12H23NO/c1-2-3-4-5-6-7-10-13-11-8-9-12(13)14/h2-11H2,1H3 CH$LINK: CAS 2687-94-7 CH$LINK: INCHIKEY WPPOGHDFAVQKLN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003449; Organic compounds; Organoheterocyclic compounds; Pyrrolidines; N-alkylpyrrolidines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016031.txt b/BAFG/MSBNK-BAFG-CSL23111016031.txt index a8c951f1bfd..650bd717576 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016031.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016031.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCN1CCCC1=O CH$IUPAC: InChI=1S/C12H23NO/c1-2-3-4-5-6-7-10-13-11-8-9-12(13)14/h2-11H2,1H3 CH$LINK: CAS 2687-94-7 CH$LINK: INCHIKEY WPPOGHDFAVQKLN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003449; Organic compounds; Organoheterocyclic compounds; Pyrrolidines; N-alkylpyrrolidines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016032.txt b/BAFG/MSBNK-BAFG-CSL23111016032.txt index 7c48e1cc3af..e01cbf9a0e4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016032.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016032.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCN1CCCC1=O CH$IUPAC: InChI=1S/C12H23NO/c1-2-3-4-5-6-7-10-13-11-8-9-12(13)14/h2-11H2,1H3 CH$LINK: CAS 2687-94-7 CH$LINK: INCHIKEY WPPOGHDFAVQKLN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003449; Organic compounds; Organoheterocyclic compounds; Pyrrolidines; N-alkylpyrrolidines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016033.txt b/BAFG/MSBNK-BAFG-CSL23111016033.txt index 2fe0de4cc85..de1b05e41a1 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016033.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016033.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCN1CCCC1=O CH$IUPAC: InChI=1S/C12H23NO/c1-2-3-4-5-6-7-10-13-11-8-9-12(13)14/h2-11H2,1H3 CH$LINK: CAS 2687-94-7 CH$LINK: INCHIKEY WPPOGHDFAVQKLN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003449; Organic compounds; Organoheterocyclic compounds; Pyrrolidines; N-alkylpyrrolidines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016034.txt b/BAFG/MSBNK-BAFG-CSL23111016034.txt index a342e85b158..8e88b835aa4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016034.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016034.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCN1CCCC1=O CH$IUPAC: InChI=1S/C12H23NO/c1-2-3-4-5-6-7-10-13-11-8-9-12(13)14/h2-11H2,1H3 CH$LINK: CAS 2687-94-7 CH$LINK: INCHIKEY WPPOGHDFAVQKLN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003449; Organic compounds; Organoheterocyclic compounds; Pyrrolidines; N-alkylpyrrolidines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016035.txt b/BAFG/MSBNK-BAFG-CSL23111016035.txt index 2640810b8e7..6ceaadfd22a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016035.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016035.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCN1CCCC1=O CH$IUPAC: InChI=1S/C12H23NO/c1-2-3-4-5-6-7-10-13-11-8-9-12(13)14/h2-11H2,1H3 CH$LINK: CAS 2687-94-7 CH$LINK: INCHIKEY WPPOGHDFAVQKLN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003449; Organic compounds; Organoheterocyclic compounds; Pyrrolidines; N-alkylpyrrolidines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016036.txt b/BAFG/MSBNK-BAFG-CSL23111016036.txt index c5d3a530d58..4f293b64b8d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016036.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016036.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCN1CCCC1=O CH$IUPAC: InChI=1S/C12H23NO/c1-2-3-4-5-6-7-10-13-11-8-9-12(13)14/h2-11H2,1H3 CH$LINK: CAS 2687-94-7 CH$LINK: INCHIKEY WPPOGHDFAVQKLN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003449; Organic compounds; Organoheterocyclic compounds; Pyrrolidines; N-alkylpyrrolidines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016037.txt b/BAFG/MSBNK-BAFG-CSL23111016037.txt index ca9987cffcd..1e6dc1241d1 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016037.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016037.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCN1CCCC1=O CH$IUPAC: InChI=1S/C12H23NO/c1-2-3-4-5-6-7-10-13-11-8-9-12(13)14/h2-11H2,1H3 CH$LINK: CAS 2687-94-7 CH$LINK: INCHIKEY WPPOGHDFAVQKLN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003449; Organic compounds; Organoheterocyclic compounds; Pyrrolidines; N-alkylpyrrolidines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016038.txt b/BAFG/MSBNK-BAFG-CSL23111016038.txt index 258b48f8c5b..994f449ab9f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016038.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016038.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCN1CCCC1=O CH$IUPAC: InChI=1S/C12H23NO/c1-2-3-4-5-6-7-10-13-11-8-9-12(13)14/h2-11H2,1H3 CH$LINK: CAS 2687-94-7 CH$LINK: INCHIKEY WPPOGHDFAVQKLN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003449; Organic compounds; Organoheterocyclic compounds; Pyrrolidines; N-alkylpyrrolidines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016039.txt b/BAFG/MSBNK-BAFG-CSL23111016039.txt index c7cdab3cf35..7b004ec1131 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016039.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016039.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCN1CCCC1=O CH$IUPAC: InChI=1S/C12H23NO/c1-2-3-4-5-6-7-10-13-11-8-9-12(13)14/h2-11H2,1H3 CH$LINK: CAS 2687-94-7 CH$LINK: INCHIKEY WPPOGHDFAVQKLN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003449; Organic compounds; Organoheterocyclic compounds; Pyrrolidines; N-alkylpyrrolidines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016040.txt b/BAFG/MSBNK-BAFG-CSL23111016040.txt index 9303e1c8a79..47b14c83716 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016040.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016040.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCN1CCCC1=O CH$IUPAC: InChI=1S/C12H23NO/c1-2-3-4-5-6-7-10-13-11-8-9-12(13)14/h2-11H2,1H3 CH$LINK: CAS 2687-94-7 CH$LINK: INCHIKEY WPPOGHDFAVQKLN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003449; Organic compounds; Organoheterocyclic compounds; Pyrrolidines; N-alkylpyrrolidines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016041.txt b/BAFG/MSBNK-BAFG-CSL23111016041.txt index 518902869f0..f032daeb714 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016041.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016041.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCN1CCCC1=O CH$IUPAC: InChI=1S/C12H23NO/c1-2-3-4-5-6-7-10-13-11-8-9-12(13)14/h2-11H2,1H3 CH$LINK: CAS 2687-94-7 CH$LINK: INCHIKEY WPPOGHDFAVQKLN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003449; Organic compounds; Organoheterocyclic compounds; Pyrrolidines; N-alkylpyrrolidines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016042.txt b/BAFG/MSBNK-BAFG-CSL23111016042.txt index bec94fea100..75269fac1fe 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016042.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016042.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCN1C(=O)C=CS1 CH$IUPAC: InChI=1S/C11H19NOS/c1-2-3-4-5-6-7-9-12-11(13)8-10-14-12/h8,10H,2-7,9H2,1H3 CH$LINK: CAS 26530-20-1 CH$LINK: INCHIKEY JPMIIZHYYWMHDT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000095; Organic compounds; Organoheterocyclic compounds; Azoles; Thiazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016043.txt b/BAFG/MSBNK-BAFG-CSL23111016043.txt index 72012e0bb34..b2432aa9c1f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016043.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016043.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCN1C(=O)C=CS1 CH$IUPAC: InChI=1S/C11H19NOS/c1-2-3-4-5-6-7-9-12-11(13)8-10-14-12/h8,10H,2-7,9H2,1H3 CH$LINK: CAS 26530-20-1 CH$LINK: INCHIKEY JPMIIZHYYWMHDT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000095; Organic compounds; Organoheterocyclic compounds; Azoles; Thiazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016044.txt b/BAFG/MSBNK-BAFG-CSL23111016044.txt index 369621f197a..f2ad2c2e503 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016044.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016044.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCN1C(=O)C=CS1 CH$IUPAC: InChI=1S/C11H19NOS/c1-2-3-4-5-6-7-9-12-11(13)8-10-14-12/h8,10H,2-7,9H2,1H3 CH$LINK: CAS 26530-20-1 CH$LINK: INCHIKEY JPMIIZHYYWMHDT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000095; Organic compounds; Organoheterocyclic compounds; Azoles; Thiazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016045.txt b/BAFG/MSBNK-BAFG-CSL23111016045.txt index 16458f31336..a6e8bbfb7a6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016045.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016045.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCN1C(=O)C=CS1 CH$IUPAC: InChI=1S/C11H19NOS/c1-2-3-4-5-6-7-9-12-11(13)8-10-14-12/h8,10H,2-7,9H2,1H3 CH$LINK: CAS 26530-20-1 CH$LINK: INCHIKEY JPMIIZHYYWMHDT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000095; Organic compounds; Organoheterocyclic compounds; Azoles; Thiazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016046.txt b/BAFG/MSBNK-BAFG-CSL23111016046.txt index 411592edf28..16137a4af63 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016046.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016046.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCN1C(=O)C=CS1 CH$IUPAC: InChI=1S/C11H19NOS/c1-2-3-4-5-6-7-9-12-11(13)8-10-14-12/h8,10H,2-7,9H2,1H3 CH$LINK: CAS 26530-20-1 CH$LINK: INCHIKEY JPMIIZHYYWMHDT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000095; Organic compounds; Organoheterocyclic compounds; Azoles; Thiazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016047.txt b/BAFG/MSBNK-BAFG-CSL23111016047.txt index 6f17980561f..49db4fb8c63 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016047.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016047.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCN1C(=O)C=CS1 CH$IUPAC: InChI=1S/C11H19NOS/c1-2-3-4-5-6-7-9-12-11(13)8-10-14-12/h8,10H,2-7,9H2,1H3 CH$LINK: CAS 26530-20-1 CH$LINK: INCHIKEY JPMIIZHYYWMHDT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000095; Organic compounds; Organoheterocyclic compounds; Azoles; Thiazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016048.txt b/BAFG/MSBNK-BAFG-CSL23111016048.txt index 51f3b848ff5..616e0f8b5cd 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016048.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016048.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCN1C(=O)C=CS1 CH$IUPAC: InChI=1S/C11H19NOS/c1-2-3-4-5-6-7-9-12-11(13)8-10-14-12/h8,10H,2-7,9H2,1H3 CH$LINK: CAS 26530-20-1 CH$LINK: INCHIKEY JPMIIZHYYWMHDT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000095; Organic compounds; Organoheterocyclic compounds; Azoles; Thiazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016049.txt b/BAFG/MSBNK-BAFG-CSL23111016049.txt index 1c4e7026c6b..a7371f85e54 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016049.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016049.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCN1C(=O)C=CS1 CH$IUPAC: InChI=1S/C11H19NOS/c1-2-3-4-5-6-7-9-12-11(13)8-10-14-12/h8,10H,2-7,9H2,1H3 CH$LINK: CAS 26530-20-1 CH$LINK: INCHIKEY JPMIIZHYYWMHDT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000095; Organic compounds; Organoheterocyclic compounds; Azoles; Thiazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016050.txt b/BAFG/MSBNK-BAFG-CSL23111016050.txt index 1a808ad7082..c58f4bc0f37 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016050.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016050.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCN1C(=O)C=CS1 CH$IUPAC: InChI=1S/C11H19NOS/c1-2-3-4-5-6-7-9-12-11(13)8-10-14-12/h8,10H,2-7,9H2,1H3 CH$LINK: CAS 26530-20-1 CH$LINK: INCHIKEY JPMIIZHYYWMHDT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000095; Organic compounds; Organoheterocyclic compounds; Azoles; Thiazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016051.txt b/BAFG/MSBNK-BAFG-CSL23111016051.txt index d6b220ab244..5420e1f9f1a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016051.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016051.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCN1C(=O)C=CS1 CH$IUPAC: InChI=1S/C11H19NOS/c1-2-3-4-5-6-7-9-12-11(13)8-10-14-12/h8,10H,2-7,9H2,1H3 CH$LINK: CAS 26530-20-1 CH$LINK: INCHIKEY JPMIIZHYYWMHDT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000095; Organic compounds; Organoheterocyclic compounds; Azoles; Thiazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016052.txt b/BAFG/MSBNK-BAFG-CSL23111016052.txt index 12d45b45611..e20f0c365c0 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016052.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016052.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCN1C(=O)C=CS1 CH$IUPAC: InChI=1S/C11H19NOS/c1-2-3-4-5-6-7-9-12-11(13)8-10-14-12/h8,10H,2-7,9H2,1H3 CH$LINK: CAS 26530-20-1 CH$LINK: INCHIKEY JPMIIZHYYWMHDT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000095; Organic compounds; Organoheterocyclic compounds; Azoles; Thiazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016053.txt b/BAFG/MSBNK-BAFG-CSL23111016053.txt index fab82428a8b..8863fd7d734 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016053.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016053.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCN1C(=O)C=CS1 CH$IUPAC: InChI=1S/C11H19NOS/c1-2-3-4-5-6-7-9-12-11(13)8-10-14-12/h8,10H,2-7,9H2,1H3 CH$LINK: CAS 26530-20-1 CH$LINK: INCHIKEY JPMIIZHYYWMHDT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000095; Organic compounds; Organoheterocyclic compounds; Azoles; Thiazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016054.txt b/BAFG/MSBNK-BAFG-CSL23111016054.txt index 66e7024971d..fad0d6a3104 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016054.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016054.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCN1C(=O)C=CS1 CH$IUPAC: InChI=1S/C11H19NOS/c1-2-3-4-5-6-7-9-12-11(13)8-10-14-12/h8,10H,2-7,9H2,1H3 CH$LINK: CAS 26530-20-1 CH$LINK: INCHIKEY JPMIIZHYYWMHDT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000095; Organic compounds; Organoheterocyclic compounds; Azoles; Thiazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016055.txt b/BAFG/MSBNK-BAFG-CSL23111016055.txt index e6fdf418cc1..ac330515beb 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016055.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016055.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCN1C(=O)C=CS1 CH$IUPAC: InChI=1S/C11H19NOS/c1-2-3-4-5-6-7-9-12-11(13)8-10-14-12/h8,10H,2-7,9H2,1H3 CH$LINK: CAS 26530-20-1 CH$LINK: INCHIKEY JPMIIZHYYWMHDT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000095; Organic compounds; Organoheterocyclic compounds; Azoles; Thiazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016056.txt b/BAFG/MSBNK-BAFG-CSL23111016056.txt index ffafd157416..cee6ffc17c5 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016056.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016056.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCN1C(=O)C=CS1 CH$IUPAC: InChI=1S/C11H19NOS/c1-2-3-4-5-6-7-9-12-11(13)8-10-14-12/h8,10H,2-7,9H2,1H3 CH$LINK: CAS 26530-20-1 CH$LINK: INCHIKEY JPMIIZHYYWMHDT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000095; Organic compounds; Organoheterocyclic compounds; Azoles; Thiazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016057.txt b/BAFG/MSBNK-BAFG-CSL23111016057.txt index 3b32745ac71..09f0efd2107 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016057.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016057.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCN1C(=O)C=CS1 CH$IUPAC: InChI=1S/C11H19NOS/c1-2-3-4-5-6-7-9-12-11(13)8-10-14-12/h8,10H,2-7,9H2,1H3 CH$LINK: CAS 26530-20-1 CH$LINK: INCHIKEY JPMIIZHYYWMHDT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000095; Organic compounds; Organoheterocyclic compounds; Azoles; Thiazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016058.txt b/BAFG/MSBNK-BAFG-CSL23111016058.txt index a78219eb478..e9fc5338e13 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016058.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016058.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC(CN1C=NC=N1)C2=C(C=C(C=C2)Cl)Cl CH$IUPAC: InChI=1S/C13H15Cl2N3/c1-2-3-10(7-18-9-16-8-17-18)12-5-4-11(14)6-13(12)15/h4-6,8-10H,2-3,7H2,1H3 CH$LINK: CAS 66246-88-6 CH$LINK: INCHIKEY WKBPZYKAUNRMKP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016059.txt b/BAFG/MSBNK-BAFG-CSL23111016059.txt index 07bbbd17fee..a563f365618 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016059.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016059.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC(CN1C=NC=N1)C2=C(C=C(C=C2)Cl)Cl CH$IUPAC: InChI=1S/C13H15Cl2N3/c1-2-3-10(7-18-9-16-8-17-18)12-5-4-11(14)6-13(12)15/h4-6,8-10H,2-3,7H2,1H3 CH$LINK: CAS 66246-88-6 CH$LINK: INCHIKEY WKBPZYKAUNRMKP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016060.txt b/BAFG/MSBNK-BAFG-CSL23111016060.txt index 57c26bcccbb..a712b9d572f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016060.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016060.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC(CN1C=NC=N1)C2=C(C=C(C=C2)Cl)Cl CH$IUPAC: InChI=1S/C13H15Cl2N3/c1-2-3-10(7-18-9-16-8-17-18)12-5-4-11(14)6-13(12)15/h4-6,8-10H,2-3,7H2,1H3 CH$LINK: CAS 66246-88-6 CH$LINK: INCHIKEY WKBPZYKAUNRMKP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016061.txt b/BAFG/MSBNK-BAFG-CSL23111016061.txt index f58ab24bb98..b1c9d8c4203 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016061.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016061.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC(CN1C=NC=N1)C2=C(C=C(C=C2)Cl)Cl CH$IUPAC: InChI=1S/C13H15Cl2N3/c1-2-3-10(7-18-9-16-8-17-18)12-5-4-11(14)6-13(12)15/h4-6,8-10H,2-3,7H2,1H3 CH$LINK: CAS 66246-88-6 CH$LINK: INCHIKEY WKBPZYKAUNRMKP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016062.txt b/BAFG/MSBNK-BAFG-CSL23111016062.txt index 5c1514dc1a9..d1923e68d43 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016062.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016062.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC(CN1C=NC=N1)C2=C(C=C(C=C2)Cl)Cl CH$IUPAC: InChI=1S/C13H15Cl2N3/c1-2-3-10(7-18-9-16-8-17-18)12-5-4-11(14)6-13(12)15/h4-6,8-10H,2-3,7H2,1H3 CH$LINK: CAS 66246-88-6 CH$LINK: INCHIKEY WKBPZYKAUNRMKP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016063.txt b/BAFG/MSBNK-BAFG-CSL23111016063.txt index a125a1b4319..b4dfd03ddde 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016063.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016063.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC(CN1C=NC=N1)C2=C(C=C(C=C2)Cl)Cl CH$IUPAC: InChI=1S/C13H15Cl2N3/c1-2-3-10(7-18-9-16-8-17-18)12-5-4-11(14)6-13(12)15/h4-6,8-10H,2-3,7H2,1H3 CH$LINK: CAS 66246-88-6 CH$LINK: INCHIKEY WKBPZYKAUNRMKP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016064.txt b/BAFG/MSBNK-BAFG-CSL23111016064.txt index ebef76aa9f2..6313a8ca1e6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016064.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016064.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC(CN1C=NC=N1)C2=C(C=C(C=C2)Cl)Cl CH$IUPAC: InChI=1S/C13H15Cl2N3/c1-2-3-10(7-18-9-16-8-17-18)12-5-4-11(14)6-13(12)15/h4-6,8-10H,2-3,7H2,1H3 CH$LINK: CAS 66246-88-6 CH$LINK: INCHIKEY WKBPZYKAUNRMKP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016065.txt b/BAFG/MSBNK-BAFG-CSL23111016065.txt index 4826ae35436..6da1b656283 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016065.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016065.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC(CN1C=NC=N1)C2=C(C=C(C=C2)Cl)Cl CH$IUPAC: InChI=1S/C13H15Cl2N3/c1-2-3-10(7-18-9-16-8-17-18)12-5-4-11(14)6-13(12)15/h4-6,8-10H,2-3,7H2,1H3 CH$LINK: CAS 66246-88-6 CH$LINK: INCHIKEY WKBPZYKAUNRMKP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016066.txt b/BAFG/MSBNK-BAFG-CSL23111016066.txt index bb371e08713..2561a502456 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016066.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016066.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC(CN1C=NC=N1)C2=C(C=C(C=C2)Cl)Cl CH$IUPAC: InChI=1S/C13H15Cl2N3/c1-2-3-10(7-18-9-16-8-17-18)12-5-4-11(14)6-13(12)15/h4-6,8-10H,2-3,7H2,1H3 CH$LINK: CAS 66246-88-6 CH$LINK: INCHIKEY WKBPZYKAUNRMKP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016067.txt b/BAFG/MSBNK-BAFG-CSL23111016067.txt index b0e9399ebcc..f1f89bbc650 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016067.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016067.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC(CN1C=NC=N1)C2=C(C=C(C=C2)Cl)Cl CH$IUPAC: InChI=1S/C13H15Cl2N3/c1-2-3-10(7-18-9-16-8-17-18)12-5-4-11(14)6-13(12)15/h4-6,8-10H,2-3,7H2,1H3 CH$LINK: CAS 66246-88-6 CH$LINK: INCHIKEY WKBPZYKAUNRMKP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016068.txt b/BAFG/MSBNK-BAFG-CSL23111016068.txt index 312aa842f1a..0de85a38abd 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016068.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016068.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC(CN1C=NC=N1)C2=C(C=C(C=C2)Cl)Cl CH$IUPAC: InChI=1S/C13H15Cl2N3/c1-2-3-10(7-18-9-16-8-17-18)12-5-4-11(14)6-13(12)15/h4-6,8-10H,2-3,7H2,1H3 CH$LINK: CAS 66246-88-6 CH$LINK: INCHIKEY WKBPZYKAUNRMKP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016069.txt b/BAFG/MSBNK-BAFG-CSL23111016069.txt index 7badf853c55..85a38a9f54f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016069.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016069.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC(CN1C=NC=N1)C2=C(C=C(C=C2)Cl)Cl CH$IUPAC: InChI=1S/C13H15Cl2N3/c1-2-3-10(7-18-9-16-8-17-18)12-5-4-11(14)6-13(12)15/h4-6,8-10H,2-3,7H2,1H3 CH$LINK: CAS 66246-88-6 CH$LINK: INCHIKEY WKBPZYKAUNRMKP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016070.txt b/BAFG/MSBNK-BAFG-CSL23111016070.txt index 9325de6cf30..74c51009083 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016070.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016070.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC(CN1C=NC=N1)C2=C(C=C(C=C2)Cl)Cl CH$IUPAC: InChI=1S/C13H15Cl2N3/c1-2-3-10(7-18-9-16-8-17-18)12-5-4-11(14)6-13(12)15/h4-6,8-10H,2-3,7H2,1H3 CH$LINK: CAS 66246-88-6 CH$LINK: INCHIKEY WKBPZYKAUNRMKP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016071.txt b/BAFG/MSBNK-BAFG-CSL23111016071.txt index 25f1265e011..a2ce2f36bc1 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016071.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016071.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC(CN1C=NC=N1)C2=C(C=C(C=C2)Cl)Cl CH$IUPAC: InChI=1S/C13H15Cl2N3/c1-2-3-10(7-18-9-16-8-17-18)12-5-4-11(14)6-13(12)15/h4-6,8-10H,2-3,7H2,1H3 CH$LINK: CAS 66246-88-6 CH$LINK: INCHIKEY WKBPZYKAUNRMKP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016072.txt b/BAFG/MSBNK-BAFG-CSL23111016072.txt index 29b7a2b38d8..caad2025c12 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016072.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016072.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC(CN1C=NC=N1)C2=C(C=C(C=C2)Cl)Cl CH$IUPAC: InChI=1S/C13H15Cl2N3/c1-2-3-10(7-18-9-16-8-17-18)12-5-4-11(14)6-13(12)15/h4-6,8-10H,2-3,7H2,1H3 CH$LINK: CAS 66246-88-6 CH$LINK: INCHIKEY WKBPZYKAUNRMKP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016073.txt b/BAFG/MSBNK-BAFG-CSL23111016073.txt index 97a4a917e98..fc152a344d8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016073.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016073.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC(CN1C=NC=N1)C2=C(C=C(C=C2)Cl)Cl CH$IUPAC: InChI=1S/C13H15Cl2N3/c1-2-3-10(7-18-9-16-8-17-18)12-5-4-11(14)6-13(12)15/h4-6,8-10H,2-3,7H2,1H3 CH$LINK: CAS 66246-88-6 CH$LINK: INCHIKEY WKBPZYKAUNRMKP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016074.txt b/BAFG/MSBNK-BAFG-CSL23111016074.txt index 302a178f1c0..78a0208f841 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016074.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016074.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CN=C(N1)NC2=C(C=CC=C2Cl)Cl CH$IUPAC: InChI=1S/C9H9Cl2N3/c10-6-2-1-3-7(11)8(6)14-9-12-4-5-13-9/h1-3H,4-5H2,(H2,12,13,14) CH$LINK: CAS 4205-90-7 CH$LINK: INCHIKEY GJSURZIOUXUGAL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016075.txt b/BAFG/MSBNK-BAFG-CSL23111016075.txt index 0395b6cf44f..4ac5fb2c02f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016075.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016075.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CN=C(N1)NC2=C(C=CC=C2Cl)Cl CH$IUPAC: InChI=1S/C9H9Cl2N3/c10-6-2-1-3-7(11)8(6)14-9-12-4-5-13-9/h1-3H,4-5H2,(H2,12,13,14) CH$LINK: CAS 4205-90-7 CH$LINK: INCHIKEY GJSURZIOUXUGAL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016076.txt b/BAFG/MSBNK-BAFG-CSL23111016076.txt index a953e62fe43..71a9ad660be 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016076.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016076.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CN=C(N1)NC2=C(C=CC=C2Cl)Cl CH$IUPAC: InChI=1S/C9H9Cl2N3/c10-6-2-1-3-7(11)8(6)14-9-12-4-5-13-9/h1-3H,4-5H2,(H2,12,13,14) CH$LINK: CAS 4205-90-7 CH$LINK: INCHIKEY GJSURZIOUXUGAL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016077.txt b/BAFG/MSBNK-BAFG-CSL23111016077.txt index a6def13b5f7..1aef39bf8f5 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016077.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016077.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CN=C(N1)NC2=C(C=CC=C2Cl)Cl CH$IUPAC: InChI=1S/C9H9Cl2N3/c10-6-2-1-3-7(11)8(6)14-9-12-4-5-13-9/h1-3H,4-5H2,(H2,12,13,14) CH$LINK: CAS 4205-90-7 CH$LINK: INCHIKEY GJSURZIOUXUGAL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016078.txt b/BAFG/MSBNK-BAFG-CSL23111016078.txt index a72b8fbc33f..1e5956f69b7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016078.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016078.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CN=C(N1)NC2=C(C=CC=C2Cl)Cl CH$IUPAC: InChI=1S/C9H9Cl2N3/c10-6-2-1-3-7(11)8(6)14-9-12-4-5-13-9/h1-3H,4-5H2,(H2,12,13,14) CH$LINK: CAS 4205-90-7 CH$LINK: INCHIKEY GJSURZIOUXUGAL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016079.txt b/BAFG/MSBNK-BAFG-CSL23111016079.txt index 46d508e6362..ae17ebf5f2b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016079.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016079.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CN=C(N1)NC2=C(C=CC=C2Cl)Cl CH$IUPAC: InChI=1S/C9H9Cl2N3/c10-6-2-1-3-7(11)8(6)14-9-12-4-5-13-9/h1-3H,4-5H2,(H2,12,13,14) CH$LINK: CAS 4205-90-7 CH$LINK: INCHIKEY GJSURZIOUXUGAL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016080.txt b/BAFG/MSBNK-BAFG-CSL23111016080.txt index 48c2b928c1a..a0d3d3bde0c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016080.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016080.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CN=C(N1)NC2=C(C=CC=C2Cl)Cl CH$IUPAC: InChI=1S/C9H9Cl2N3/c10-6-2-1-3-7(11)8(6)14-9-12-4-5-13-9/h1-3H,4-5H2,(H2,12,13,14) CH$LINK: CAS 4205-90-7 CH$LINK: INCHIKEY GJSURZIOUXUGAL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016081.txt b/BAFG/MSBNK-BAFG-CSL23111016081.txt index 87cf87bc8ac..75b92d4e558 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016081.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016081.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CN=C(N1)NC2=C(C=CC=C2Cl)Cl CH$IUPAC: InChI=1S/C9H9Cl2N3/c10-6-2-1-3-7(11)8(6)14-9-12-4-5-13-9/h1-3H,4-5H2,(H2,12,13,14) CH$LINK: CAS 4205-90-7 CH$LINK: INCHIKEY GJSURZIOUXUGAL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016082.txt b/BAFG/MSBNK-BAFG-CSL23111016082.txt index 2914ad69773..83f54bbe898 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016082.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016082.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CN=C(N1)NC2=C(C=CC=C2Cl)Cl CH$IUPAC: InChI=1S/C9H9Cl2N3/c10-6-2-1-3-7(11)8(6)14-9-12-4-5-13-9/h1-3H,4-5H2,(H2,12,13,14) CH$LINK: CAS 4205-90-7 CH$LINK: INCHIKEY GJSURZIOUXUGAL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016083.txt b/BAFG/MSBNK-BAFG-CSL23111016083.txt index f5024ebcf33..0fca3a44711 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016083.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016083.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CN=C(N1)NC2=C(C=CC=C2Cl)Cl CH$IUPAC: InChI=1S/C9H9Cl2N3/c10-6-2-1-3-7(11)8(6)14-9-12-4-5-13-9/h1-3H,4-5H2,(H2,12,13,14) CH$LINK: CAS 4205-90-7 CH$LINK: INCHIKEY GJSURZIOUXUGAL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016084.txt b/BAFG/MSBNK-BAFG-CSL23111016084.txt index 7cdc411bb85..de7be7fd1c4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016084.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016084.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CN=C(N1)NC2=C(C=CC=C2Cl)Cl CH$IUPAC: InChI=1S/C9H9Cl2N3/c10-6-2-1-3-7(11)8(6)14-9-12-4-5-13-9/h1-3H,4-5H2,(H2,12,13,14) CH$LINK: CAS 4205-90-7 CH$LINK: INCHIKEY GJSURZIOUXUGAL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016085.txt b/BAFG/MSBNK-BAFG-CSL23111016085.txt index 5c9a4c30706..549623945d0 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016085.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016085.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CN=C(N1)NC2=C(C=CC=C2Cl)Cl CH$IUPAC: InChI=1S/C9H9Cl2N3/c10-6-2-1-3-7(11)8(6)14-9-12-4-5-13-9/h1-3H,4-5H2,(H2,12,13,14) CH$LINK: CAS 4205-90-7 CH$LINK: INCHIKEY GJSURZIOUXUGAL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016086.txt b/BAFG/MSBNK-BAFG-CSL23111016086.txt index a05cc356bd5..fa16a94dbb4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016086.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016086.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CN=C(N1)NC2=C(C=CC=C2Cl)Cl CH$IUPAC: InChI=1S/C9H9Cl2N3/c10-6-2-1-3-7(11)8(6)14-9-12-4-5-13-9/h1-3H,4-5H2,(H2,12,13,14) CH$LINK: CAS 4205-90-7 CH$LINK: INCHIKEY GJSURZIOUXUGAL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016087.txt b/BAFG/MSBNK-BAFG-CSL23111016087.txt index 8641f266dd8..0fa321da869 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016087.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016087.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CN=C(N1)NC2=C(C=CC=C2Cl)Cl CH$IUPAC: InChI=1S/C9H9Cl2N3/c10-6-2-1-3-7(11)8(6)14-9-12-4-5-13-9/h1-3H,4-5H2,(H2,12,13,14) CH$LINK: CAS 4205-90-7 CH$LINK: INCHIKEY GJSURZIOUXUGAL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016088.txt b/BAFG/MSBNK-BAFG-CSL23111016088.txt index 9e277ecfd1c..ca1978c1b18 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016088.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016088.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CN=C(N1)NC2=C(C=CC=C2Cl)Cl CH$IUPAC: InChI=1S/C9H9Cl2N3/c10-6-2-1-3-7(11)8(6)14-9-12-4-5-13-9/h1-3H,4-5H2,(H2,12,13,14) CH$LINK: CAS 4205-90-7 CH$LINK: INCHIKEY GJSURZIOUXUGAL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016089.txt b/BAFG/MSBNK-BAFG-CSL23111016089.txt index 418ef2b1107..f209edf06f4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016089.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016089.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CN=C(N1)NC2=C(C=CC=C2Cl)Cl CH$IUPAC: InChI=1S/C9H9Cl2N3/c10-6-2-1-3-7(11)8(6)14-9-12-4-5-13-9/h1-3H,4-5H2,(H2,12,13,14) CH$LINK: CAS 4205-90-7 CH$LINK: INCHIKEY GJSURZIOUXUGAL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016090.txt b/BAFG/MSBNK-BAFG-CSL23111016090.txt index 963980dc996..1a8716a1979 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016090.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016090.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC2=C(C=C1C)N=C3C(=N2)C(=O)NC(=O)N3 CH$IUPAC: InChI=1S/C12H10N4O2/c1-5-3-7-8(4-6(5)2)14-10-9(13-7)11(17)16-12(18)15-10/h3-4H,1-2H3,(H2,14,15,16,17,18) CH$LINK: CAS 1086-80-2 CH$LINK: INCHIKEY ZJTJUVIJVLLGSP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000384; Organic compounds; Organoheterocyclic compounds; Pteridines and derivatives; Alloxazines and isoalloxazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016091.txt b/BAFG/MSBNK-BAFG-CSL23111016091.txt index 3f66fa74106..1c5065fa3c4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016091.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016091.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC2=C(C=C1C)N=C3C(=N2)C(=O)NC(=O)N3 CH$IUPAC: InChI=1S/C12H10N4O2/c1-5-3-7-8(4-6(5)2)14-10-9(13-7)11(17)16-12(18)15-10/h3-4H,1-2H3,(H2,14,15,16,17,18) CH$LINK: CAS 1086-80-2 CH$LINK: INCHIKEY ZJTJUVIJVLLGSP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000384; Organic compounds; Organoheterocyclic compounds; Pteridines and derivatives; Alloxazines and isoalloxazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016092.txt b/BAFG/MSBNK-BAFG-CSL23111016092.txt index aa2eb0e73f7..bd70eb5e35e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016092.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016092.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC2=C(C=C1C)N=C3C(=N2)C(=O)NC(=O)N3 CH$IUPAC: InChI=1S/C12H10N4O2/c1-5-3-7-8(4-6(5)2)14-10-9(13-7)11(17)16-12(18)15-10/h3-4H,1-2H3,(H2,14,15,16,17,18) CH$LINK: CAS 1086-80-2 CH$LINK: INCHIKEY ZJTJUVIJVLLGSP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000384; Organic compounds; Organoheterocyclic compounds; Pteridines and derivatives; Alloxazines and isoalloxazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016093.txt b/BAFG/MSBNK-BAFG-CSL23111016093.txt index a593129c12e..161d1af27b9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016093.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016093.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC2=C(C=C1C)N=C3C(=N2)C(=O)NC(=O)N3 CH$IUPAC: InChI=1S/C12H10N4O2/c1-5-3-7-8(4-6(5)2)14-10-9(13-7)11(17)16-12(18)15-10/h3-4H,1-2H3,(H2,14,15,16,17,18) CH$LINK: CAS 1086-80-2 CH$LINK: INCHIKEY ZJTJUVIJVLLGSP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000384; Organic compounds; Organoheterocyclic compounds; Pteridines and derivatives; Alloxazines and isoalloxazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016094.txt b/BAFG/MSBNK-BAFG-CSL23111016094.txt index 7956099a635..be5fef5e37f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016094.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016094.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC2=C(C=C1C)N=C3C(=N2)C(=O)NC(=O)N3 CH$IUPAC: InChI=1S/C12H10N4O2/c1-5-3-7-8(4-6(5)2)14-10-9(13-7)11(17)16-12(18)15-10/h3-4H,1-2H3,(H2,14,15,16,17,18) CH$LINK: CAS 1086-80-2 CH$LINK: INCHIKEY ZJTJUVIJVLLGSP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000384; Organic compounds; Organoheterocyclic compounds; Pteridines and derivatives; Alloxazines and isoalloxazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016095.txt b/BAFG/MSBNK-BAFG-CSL23111016095.txt index 8d9bb4160ec..8fbcfe2839b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016095.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016095.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC2=C(C=C1C)N=C3C(=N2)C(=O)NC(=O)N3 CH$IUPAC: InChI=1S/C12H10N4O2/c1-5-3-7-8(4-6(5)2)14-10-9(13-7)11(17)16-12(18)15-10/h3-4H,1-2H3,(H2,14,15,16,17,18) CH$LINK: CAS 1086-80-2 CH$LINK: INCHIKEY ZJTJUVIJVLLGSP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000384; Organic compounds; Organoheterocyclic compounds; Pteridines and derivatives; Alloxazines and isoalloxazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016096.txt b/BAFG/MSBNK-BAFG-CSL23111016096.txt index 38d7d2e4d72..6f769ffe0e1 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016096.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016096.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC2=C(C=C1C)N=C3C(=N2)C(=O)NC(=O)N3 CH$IUPAC: InChI=1S/C12H10N4O2/c1-5-3-7-8(4-6(5)2)14-10-9(13-7)11(17)16-12(18)15-10/h3-4H,1-2H3,(H2,14,15,16,17,18) CH$LINK: CAS 1086-80-2 CH$LINK: INCHIKEY ZJTJUVIJVLLGSP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000384; Organic compounds; Organoheterocyclic compounds; Pteridines and derivatives; Alloxazines and isoalloxazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016097.txt b/BAFG/MSBNK-BAFG-CSL23111016097.txt index 7689563c5b4..a09a27972ed 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016097.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016097.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC2=C(C=C1C)N=C3C(=N2)C(=O)NC(=O)N3 CH$IUPAC: InChI=1S/C12H10N4O2/c1-5-3-7-8(4-6(5)2)14-10-9(13-7)11(17)16-12(18)15-10/h3-4H,1-2H3,(H2,14,15,16,17,18) CH$LINK: CAS 1086-80-2 CH$LINK: INCHIKEY ZJTJUVIJVLLGSP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000384; Organic compounds; Organoheterocyclic compounds; Pteridines and derivatives; Alloxazines and isoalloxazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016098.txt b/BAFG/MSBNK-BAFG-CSL23111016098.txt index f687d3aa092..34e78f4d0df 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016098.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016098.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC2=C(C=C1C)N=C3C(=N2)C(=O)NC(=O)N3 CH$IUPAC: InChI=1S/C12H10N4O2/c1-5-3-7-8(4-6(5)2)14-10-9(13-7)11(17)16-12(18)15-10/h3-4H,1-2H3,(H2,14,15,16,17,18) CH$LINK: CAS 1086-80-2 CH$LINK: INCHIKEY ZJTJUVIJVLLGSP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000384; Organic compounds; Organoheterocyclic compounds; Pteridines and derivatives; Alloxazines and isoalloxazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016099.txt b/BAFG/MSBNK-BAFG-CSL23111016099.txt index ef3b7d93cbe..fdc8432465b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016099.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016099.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC2=C(C=C1C)N=C3C(=N2)C(=O)NC(=O)N3 CH$IUPAC: InChI=1S/C12H10N4O2/c1-5-3-7-8(4-6(5)2)14-10-9(13-7)11(17)16-12(18)15-10/h3-4H,1-2H3,(H2,14,15,16,17,18) CH$LINK: CAS 1086-80-2 CH$LINK: INCHIKEY ZJTJUVIJVLLGSP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000384; Organic compounds; Organoheterocyclic compounds; Pteridines and derivatives; Alloxazines and isoalloxazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016100.txt b/BAFG/MSBNK-BAFG-CSL23111016100.txt index 3debe58f471..236b8df9836 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016100.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016100.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC2=C(C=C1C)N=C3C(=N2)C(=O)NC(=O)N3 CH$IUPAC: InChI=1S/C12H10N4O2/c1-5-3-7-8(4-6(5)2)14-10-9(13-7)11(17)16-12(18)15-10/h3-4H,1-2H3,(H2,14,15,16,17,18) CH$LINK: CAS 1086-80-2 CH$LINK: INCHIKEY ZJTJUVIJVLLGSP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000384; Organic compounds; Organoheterocyclic compounds; Pteridines and derivatives; Alloxazines and isoalloxazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016101.txt b/BAFG/MSBNK-BAFG-CSL23111016101.txt index b6427b6b3a2..7d09bc16cf2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016101.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016101.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC2=C(C=C1C)N=C3C(=N2)C(=O)NC(=O)N3 CH$IUPAC: InChI=1S/C12H10N4O2/c1-5-3-7-8(4-6(5)2)14-10-9(13-7)11(17)16-12(18)15-10/h3-4H,1-2H3,(H2,14,15,16,17,18) CH$LINK: CAS 1086-80-2 CH$LINK: INCHIKEY ZJTJUVIJVLLGSP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000384; Organic compounds; Organoheterocyclic compounds; Pteridines and derivatives; Alloxazines and isoalloxazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016102.txt b/BAFG/MSBNK-BAFG-CSL23111016102.txt index cbd2255259e..489579ec9b5 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016102.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016102.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC2=C(C=C1C)N=C3C(=N2)C(=O)NC(=O)N3 CH$IUPAC: InChI=1S/C12H10N4O2/c1-5-3-7-8(4-6(5)2)14-10-9(13-7)11(17)16-12(18)15-10/h3-4H,1-2H3,(H2,14,15,16,17,18) CH$LINK: CAS 1086-80-2 CH$LINK: INCHIKEY ZJTJUVIJVLLGSP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000384; Organic compounds; Organoheterocyclic compounds; Pteridines and derivatives; Alloxazines and isoalloxazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016103.txt b/BAFG/MSBNK-BAFG-CSL23111016103.txt index 47b40229f2f..196fe7cdb7b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016103.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016103.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC2=C(C=C1C)N=C3C(=N2)C(=O)NC(=O)N3 CH$IUPAC: InChI=1S/C12H10N4O2/c1-5-3-7-8(4-6(5)2)14-10-9(13-7)11(17)16-12(18)15-10/h3-4H,1-2H3,(H2,14,15,16,17,18) CH$LINK: CAS 1086-80-2 CH$LINK: INCHIKEY ZJTJUVIJVLLGSP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000384; Organic compounds; Organoheterocyclic compounds; Pteridines and derivatives; Alloxazines and isoalloxazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016104.txt b/BAFG/MSBNK-BAFG-CSL23111016104.txt index d1e22978e81..498a6351fba 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016104.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016104.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC2=C(C=C1C)N=C3C(=N2)C(=O)NC(=O)N3 CH$IUPAC: InChI=1S/C12H10N4O2/c1-5-3-7-8(4-6(5)2)14-10-9(13-7)11(17)16-12(18)15-10/h3-4H,1-2H3,(H2,14,15,16,17,18) CH$LINK: CAS 1086-80-2 CH$LINK: INCHIKEY ZJTJUVIJVLLGSP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000384; Organic compounds; Organoheterocyclic compounds; Pteridines and derivatives; Alloxazines and isoalloxazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016105.txt b/BAFG/MSBNK-BAFG-CSL23111016105.txt index ba636128966..e0929d5df1c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016105.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016105.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC2=C(C=C1C)N=C3C(=N2)C(=O)NC(=O)N3 CH$IUPAC: InChI=1S/C12H10N4O2/c1-5-3-7-8(4-6(5)2)14-10-9(13-7)11(17)16-12(18)15-10/h3-4H,1-2H3,(H2,14,15,16,17,18) CH$LINK: CAS 1086-80-2 CH$LINK: INCHIKEY ZJTJUVIJVLLGSP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000384; Organic compounds; Organoheterocyclic compounds; Pteridines and derivatives; Alloxazines and isoalloxazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016106.txt b/BAFG/MSBNK-BAFG-CSL23111016106.txt index 7b55265ae73..0afba2bf55b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016106.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016106.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CN(CC2=C1SC=C2)C(C3=CC=CC=C3Cl)C(=O)O CH$IUPAC: InChI=1S/C15H14ClNO2S/c16-12-4-2-1-3-11(12)14(15(18)19)17-7-5-13-10(9-17)6-8-20-13/h1-4,6,8,14H,5,7,9H2,(H,18,19) CH$LINK: CAS 144457-28-3 CH$LINK: INCHIKEY DCASRSISIKYPDD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016107.txt b/BAFG/MSBNK-BAFG-CSL23111016107.txt index 7a124692cfc..f8dd29a1178 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016107.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016107.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CN(CC2=C1SC=C2)C(C3=CC=CC=C3Cl)C(=O)O CH$IUPAC: InChI=1S/C15H14ClNO2S/c16-12-4-2-1-3-11(12)14(15(18)19)17-7-5-13-10(9-17)6-8-20-13/h1-4,6,8,14H,5,7,9H2,(H,18,19) CH$LINK: CAS 144457-28-3 CH$LINK: INCHIKEY DCASRSISIKYPDD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016108.txt b/BAFG/MSBNK-BAFG-CSL23111016108.txt index 9c377641486..559f945c10a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016108.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016108.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CN(CC2=C1SC=C2)C(C3=CC=CC=C3Cl)C(=O)O CH$IUPAC: InChI=1S/C15H14ClNO2S/c16-12-4-2-1-3-11(12)14(15(18)19)17-7-5-13-10(9-17)6-8-20-13/h1-4,6,8,14H,5,7,9H2,(H,18,19) CH$LINK: CAS 144457-28-3 CH$LINK: INCHIKEY DCASRSISIKYPDD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016109.txt b/BAFG/MSBNK-BAFG-CSL23111016109.txt index b8bd3225f16..cad3f5cdf25 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016109.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016109.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CN(CC2=C1SC=C2)C(C3=CC=CC=C3Cl)C(=O)O CH$IUPAC: InChI=1S/C15H14ClNO2S/c16-12-4-2-1-3-11(12)14(15(18)19)17-7-5-13-10(9-17)6-8-20-13/h1-4,6,8,14H,5,7,9H2,(H,18,19) CH$LINK: CAS 144457-28-3 CH$LINK: INCHIKEY DCASRSISIKYPDD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016110.txt b/BAFG/MSBNK-BAFG-CSL23111016110.txt index 6a49d41c64e..4c01e74774a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016110.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016110.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CN(CC2=C1SC=C2)C(C3=CC=CC=C3Cl)C(=O)O CH$IUPAC: InChI=1S/C15H14ClNO2S/c16-12-4-2-1-3-11(12)14(15(18)19)17-7-5-13-10(9-17)6-8-20-13/h1-4,6,8,14H,5,7,9H2,(H,18,19) CH$LINK: CAS 144457-28-3 CH$LINK: INCHIKEY DCASRSISIKYPDD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016111.txt b/BAFG/MSBNK-BAFG-CSL23111016111.txt index c8c7b142b7f..2f5e298c2dd 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016111.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016111.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CN(CC2=C1SC=C2)C(C3=CC=CC=C3Cl)C(=O)O CH$IUPAC: InChI=1S/C15H14ClNO2S/c16-12-4-2-1-3-11(12)14(15(18)19)17-7-5-13-10(9-17)6-8-20-13/h1-4,6,8,14H,5,7,9H2,(H,18,19) CH$LINK: CAS 144457-28-3 CH$LINK: INCHIKEY DCASRSISIKYPDD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016112.txt b/BAFG/MSBNK-BAFG-CSL23111016112.txt index 27843a3abf3..d73c2642c2b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016112.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016112.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CN(CC2=C1SC=C2)C(C3=CC=CC=C3Cl)C(=O)O CH$IUPAC: InChI=1S/C15H14ClNO2S/c16-12-4-2-1-3-11(12)14(15(18)19)17-7-5-13-10(9-17)6-8-20-13/h1-4,6,8,14H,5,7,9H2,(H,18,19) CH$LINK: CAS 144457-28-3 CH$LINK: INCHIKEY DCASRSISIKYPDD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016113.txt b/BAFG/MSBNK-BAFG-CSL23111016113.txt index f48650834a6..da333760e63 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016113.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016113.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CN(CC2=C1SC=C2)C(C3=CC=CC=C3Cl)C(=O)O CH$IUPAC: InChI=1S/C15H14ClNO2S/c16-12-4-2-1-3-11(12)14(15(18)19)17-7-5-13-10(9-17)6-8-20-13/h1-4,6,8,14H,5,7,9H2,(H,18,19) CH$LINK: CAS 144457-28-3 CH$LINK: INCHIKEY DCASRSISIKYPDD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016114.txt b/BAFG/MSBNK-BAFG-CSL23111016114.txt index 93dcb6b2138..1681a822f49 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016114.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016114.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CN(CC2=C1SC=C2)C(C3=CC=CC=C3Cl)C(=O)O CH$IUPAC: InChI=1S/C15H14ClNO2S/c16-12-4-2-1-3-11(12)14(15(18)19)17-7-5-13-10(9-17)6-8-20-13/h1-4,6,8,14H,5,7,9H2,(H,18,19) CH$LINK: CAS 144457-28-3 CH$LINK: INCHIKEY DCASRSISIKYPDD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016115.txt b/BAFG/MSBNK-BAFG-CSL23111016115.txt index 83287400dad..5d154741546 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016115.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016115.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CN(CC2=C1SC=C2)C(C3=CC=CC=C3Cl)C(=O)O CH$IUPAC: InChI=1S/C15H14ClNO2S/c16-12-4-2-1-3-11(12)14(15(18)19)17-7-5-13-10(9-17)6-8-20-13/h1-4,6,8,14H,5,7,9H2,(H,18,19) CH$LINK: CAS 144457-28-3 CH$LINK: INCHIKEY DCASRSISIKYPDD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016116.txt b/BAFG/MSBNK-BAFG-CSL23111016116.txt index e75544e4165..7cd316a787f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016116.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016116.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CN(CC2=C1SC=C2)C(C3=CC=CC=C3Cl)C(=O)O CH$IUPAC: InChI=1S/C15H14ClNO2S/c16-12-4-2-1-3-11(12)14(15(18)19)17-7-5-13-10(9-17)6-8-20-13/h1-4,6,8,14H,5,7,9H2,(H,18,19) CH$LINK: CAS 144457-28-3 CH$LINK: INCHIKEY DCASRSISIKYPDD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016117.txt b/BAFG/MSBNK-BAFG-CSL23111016117.txt index fb049d3ac1f..b9afc048ac3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016117.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016117.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CN(CC2=C1SC=C2)C(C3=CC=CC=C3Cl)C(=O)O CH$IUPAC: InChI=1S/C15H14ClNO2S/c16-12-4-2-1-3-11(12)14(15(18)19)17-7-5-13-10(9-17)6-8-20-13/h1-4,6,8,14H,5,7,9H2,(H,18,19) CH$LINK: CAS 144457-28-3 CH$LINK: INCHIKEY DCASRSISIKYPDD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016118.txt b/BAFG/MSBNK-BAFG-CSL23111016118.txt index b118f82514c..c96c42df606 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016118.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016118.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CN(CC2=C1SC=C2)C(C3=CC=CC=C3Cl)C(=O)O CH$IUPAC: InChI=1S/C15H14ClNO2S/c16-12-4-2-1-3-11(12)14(15(18)19)17-7-5-13-10(9-17)6-8-20-13/h1-4,6,8,14H,5,7,9H2,(H,18,19) CH$LINK: CAS 144457-28-3 CH$LINK: INCHIKEY DCASRSISIKYPDD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016119.txt b/BAFG/MSBNK-BAFG-CSL23111016119.txt index c3e3260e737..1f257995d9e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016119.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016119.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CN(CC2=C1SC=C2)C(C3=CC=CC=C3Cl)C(=O)O CH$IUPAC: InChI=1S/C15H14ClNO2S/c16-12-4-2-1-3-11(12)14(15(18)19)17-7-5-13-10(9-17)6-8-20-13/h1-4,6,8,14H,5,7,9H2,(H,18,19) CH$LINK: CAS 144457-28-3 CH$LINK: INCHIKEY DCASRSISIKYPDD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016120.txt b/BAFG/MSBNK-BAFG-CSL23111016120.txt index 4f6bbf74e0d..54ced93f804 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016120.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016120.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CN(CC2=C1SC=C2)C(C3=CC=CC=C3Cl)C(=O)O CH$IUPAC: InChI=1S/C15H14ClNO2S/c16-12-4-2-1-3-11(12)14(15(18)19)17-7-5-13-10(9-17)6-8-20-13/h1-4,6,8,14H,5,7,9H2,(H,18,19) CH$LINK: CAS 144457-28-3 CH$LINK: INCHIKEY DCASRSISIKYPDD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016121.txt b/BAFG/MSBNK-BAFG-CSL23111016121.txt index abaf4f03e6b..3eaafb0d5f3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016121.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016121.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CN(CC2=C1SC=C2)C(C3=CC=CC=C3Cl)C(=O)O CH$IUPAC: InChI=1S/C15H14ClNO2S/c16-12-4-2-1-3-11(12)14(15(18)19)17-7-5-13-10(9-17)6-8-20-13/h1-4,6,8,14H,5,7,9H2,(H,18,19) CH$LINK: CAS 144457-28-3 CH$LINK: INCHIKEY DCASRSISIKYPDD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016122.txt b/BAFG/MSBNK-BAFG-CSL23111016122.txt index df727775ec2..a203c47fa24 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016122.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016122.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)NC(=N2)N CH$IUPAC: InChI=1S/C7H7N3/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H3,8,9,10) CH$LINK: CAS 934-32-7 CH$LINK: INCHIKEY JWYUFVNJZUSCSM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016123.txt b/BAFG/MSBNK-BAFG-CSL23111016123.txt index d811cc909e4..9523364e7e9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016123.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016123.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)NC(=N2)N CH$IUPAC: InChI=1S/C7H7N3/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H3,8,9,10) CH$LINK: CAS 934-32-7 CH$LINK: INCHIKEY JWYUFVNJZUSCSM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016124.txt b/BAFG/MSBNK-BAFG-CSL23111016124.txt index e1f196b9482..690e80039dc 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016124.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016124.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)NC(=N2)N CH$IUPAC: InChI=1S/C7H7N3/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H3,8,9,10) CH$LINK: CAS 934-32-7 CH$LINK: INCHIKEY JWYUFVNJZUSCSM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016125.txt b/BAFG/MSBNK-BAFG-CSL23111016125.txt index 513077d09d8..57ed156e111 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016125.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016125.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)NC(=N2)N CH$IUPAC: InChI=1S/C7H7N3/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H3,8,9,10) CH$LINK: CAS 934-32-7 CH$LINK: INCHIKEY JWYUFVNJZUSCSM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016126.txt b/BAFG/MSBNK-BAFG-CSL23111016126.txt index 8a77316972c..248ac8368ca 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016126.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016126.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)NC(=N2)N CH$IUPAC: InChI=1S/C7H7N3/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H3,8,9,10) CH$LINK: CAS 934-32-7 CH$LINK: INCHIKEY JWYUFVNJZUSCSM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016127.txt b/BAFG/MSBNK-BAFG-CSL23111016127.txt index 0cb59817b46..db5d7e9b7ce 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016127.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016127.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)NC(=N2)N CH$IUPAC: InChI=1S/C7H7N3/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H3,8,9,10) CH$LINK: CAS 934-32-7 CH$LINK: INCHIKEY JWYUFVNJZUSCSM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016128.txt b/BAFG/MSBNK-BAFG-CSL23111016128.txt index 9b21fd770d8..1bd63795294 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016128.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016128.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)NC(=N2)N CH$IUPAC: InChI=1S/C7H7N3/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H3,8,9,10) CH$LINK: CAS 934-32-7 CH$LINK: INCHIKEY JWYUFVNJZUSCSM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016129.txt b/BAFG/MSBNK-BAFG-CSL23111016129.txt index f7fcfead4ff..12587baa9fd 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016129.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016129.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)NC(=N2)N CH$IUPAC: InChI=1S/C7H7N3/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H3,8,9,10) CH$LINK: CAS 934-32-7 CH$LINK: INCHIKEY JWYUFVNJZUSCSM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016130.txt b/BAFG/MSBNK-BAFG-CSL23111016130.txt index 10ce852c9fc..7579d385e52 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016130.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016130.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)NC(=N2)N CH$IUPAC: InChI=1S/C7H7N3/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H3,8,9,10) CH$LINK: CAS 934-32-7 CH$LINK: INCHIKEY JWYUFVNJZUSCSM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016131.txt b/BAFG/MSBNK-BAFG-CSL23111016131.txt index 7f038e5fd7e..3513f907dbc 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016131.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016131.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)NC(=N2)N CH$IUPAC: InChI=1S/C7H7N3/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H3,8,9,10) CH$LINK: CAS 934-32-7 CH$LINK: INCHIKEY JWYUFVNJZUSCSM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016132.txt b/BAFG/MSBNK-BAFG-CSL23111016132.txt index bbcd58bbb0e..2405eeac657 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016132.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016132.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)NC(=N2)N CH$IUPAC: InChI=1S/C7H7N3/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H3,8,9,10) CH$LINK: CAS 934-32-7 CH$LINK: INCHIKEY JWYUFVNJZUSCSM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016133.txt b/BAFG/MSBNK-BAFG-CSL23111016133.txt index 4f9e429e56d..ed8bc3bb95e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016133.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016133.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)NC(=N2)N CH$IUPAC: InChI=1S/C7H7N3/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H3,8,9,10) CH$LINK: CAS 934-32-7 CH$LINK: INCHIKEY JWYUFVNJZUSCSM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016134.txt b/BAFG/MSBNK-BAFG-CSL23111016134.txt index 94ad5aba099..a9c7fdbf33d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016134.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016134.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)NC(=N2)N CH$IUPAC: InChI=1S/C7H7N3/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H3,8,9,10) CH$LINK: CAS 934-32-7 CH$LINK: INCHIKEY JWYUFVNJZUSCSM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016135.txt b/BAFG/MSBNK-BAFG-CSL23111016135.txt index e17d5f4e9ae..8aa2cb590a7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016135.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016135.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)NC(=N2)N CH$IUPAC: InChI=1S/C7H7N3/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H3,8,9,10) CH$LINK: CAS 934-32-7 CH$LINK: INCHIKEY JWYUFVNJZUSCSM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016136.txt b/BAFG/MSBNK-BAFG-CSL23111016136.txt index fe63aaa0935..63ab2c27662 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016136.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016136.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)NC(=N2)N CH$IUPAC: InChI=1S/C7H7N3/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H3,8,9,10) CH$LINK: CAS 934-32-7 CH$LINK: INCHIKEY JWYUFVNJZUSCSM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016137.txt b/BAFG/MSBNK-BAFG-CSL23111016137.txt index 6ab08769162..abd33bf2939 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016137.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016137.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)NC(=N2)N CH$IUPAC: InChI=1S/C7H7N3/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H3,8,9,10) CH$LINK: CAS 934-32-7 CH$LINK: INCHIKEY JWYUFVNJZUSCSM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016138.txt b/BAFG/MSBNK-BAFG-CSL23111016138.txt index ce3549ab4ed..43c7cbe0f2b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016138.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016138.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=NC=C(C(=N1)N)CN(C=O)C(=C(CCO)SSC(=C(C)N(CC2=CN=C(N=C2N)C)C=O)CCO) CH$IUPAC: InChI=1S/C24H34N8O4S2/c1-15(31(13-35)11-19-9-27-17(3)29-23(19)25)21(5-7-33)37-38-22(6-8-34)16(2)32(14-36)12-20-10-28-18(4)30-24(20)26/h9-10,13-14,33-34H,5-8,11-12H2,1-4H3,(H2,25,27,29)(H2,26,28,30) CH$LINK: CAS 67-16-3 CH$LINK: INCHIKEY GFEGEDUIIYDMOX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000075; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrimidines and pyrimidine derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016139.txt b/BAFG/MSBNK-BAFG-CSL23111016139.txt index 2cbdc82ef11..0a14bcfcab0 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016139.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016139.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=NC=C(C(=N1)N)CN(C=O)C(=C(CCO)SSC(=C(C)N(CC2=CN=C(N=C2N)C)C=O)CCO) CH$IUPAC: InChI=1S/C24H34N8O4S2/c1-15(31(13-35)11-19-9-27-17(3)29-23(19)25)21(5-7-33)37-38-22(6-8-34)16(2)32(14-36)12-20-10-28-18(4)30-24(20)26/h9-10,13-14,33-34H,5-8,11-12H2,1-4H3,(H2,25,27,29)(H2,26,28,30) CH$LINK: CAS 67-16-3 CH$LINK: INCHIKEY GFEGEDUIIYDMOX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000075; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrimidines and pyrimidine derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016140.txt b/BAFG/MSBNK-BAFG-CSL23111016140.txt index 808e93ce182..848c25901be 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016140.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016140.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=NC=C(C(=N1)N)CN(C=O)C(=C(CCO)SSC(=C(C)N(CC2=CN=C(N=C2N)C)C=O)CCO) CH$IUPAC: InChI=1S/C24H34N8O4S2/c1-15(31(13-35)11-19-9-27-17(3)29-23(19)25)21(5-7-33)37-38-22(6-8-34)16(2)32(14-36)12-20-10-28-18(4)30-24(20)26/h9-10,13-14,33-34H,5-8,11-12H2,1-4H3,(H2,25,27,29)(H2,26,28,30) CH$LINK: CAS 67-16-3 CH$LINK: INCHIKEY GFEGEDUIIYDMOX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000075; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrimidines and pyrimidine derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016141.txt b/BAFG/MSBNK-BAFG-CSL23111016141.txt index d72aa2b50e1..3c811bfcb31 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016141.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016141.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=NC=C(C(=N1)N)CN(C=O)C(=C(CCO)SSC(=C(C)N(CC2=CN=C(N=C2N)C)C=O)CCO) CH$IUPAC: InChI=1S/C24H34N8O4S2/c1-15(31(13-35)11-19-9-27-17(3)29-23(19)25)21(5-7-33)37-38-22(6-8-34)16(2)32(14-36)12-20-10-28-18(4)30-24(20)26/h9-10,13-14,33-34H,5-8,11-12H2,1-4H3,(H2,25,27,29)(H2,26,28,30) CH$LINK: CAS 67-16-3 CH$LINK: INCHIKEY GFEGEDUIIYDMOX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000075; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrimidines and pyrimidine derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016142.txt b/BAFG/MSBNK-BAFG-CSL23111016142.txt index de24059bb9c..e848c4d4839 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016142.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016142.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=NC=C(C(=N1)N)CN(C=O)C(=C(CCO)SSC(=C(C)N(CC2=CN=C(N=C2N)C)C=O)CCO) CH$IUPAC: InChI=1S/C24H34N8O4S2/c1-15(31(13-35)11-19-9-27-17(3)29-23(19)25)21(5-7-33)37-38-22(6-8-34)16(2)32(14-36)12-20-10-28-18(4)30-24(20)26/h9-10,13-14,33-34H,5-8,11-12H2,1-4H3,(H2,25,27,29)(H2,26,28,30) CH$LINK: CAS 67-16-3 CH$LINK: INCHIKEY GFEGEDUIIYDMOX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000075; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrimidines and pyrimidine derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016143.txt b/BAFG/MSBNK-BAFG-CSL23111016143.txt index 61b1191b908..8612324703d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016143.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016143.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=NC=C(C(=N1)N)CN(C=O)C(=C(CCO)SSC(=C(C)N(CC2=CN=C(N=C2N)C)C=O)CCO) CH$IUPAC: InChI=1S/C24H34N8O4S2/c1-15(31(13-35)11-19-9-27-17(3)29-23(19)25)21(5-7-33)37-38-22(6-8-34)16(2)32(14-36)12-20-10-28-18(4)30-24(20)26/h9-10,13-14,33-34H,5-8,11-12H2,1-4H3,(H2,25,27,29)(H2,26,28,30) CH$LINK: CAS 67-16-3 CH$LINK: INCHIKEY GFEGEDUIIYDMOX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000075; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrimidines and pyrimidine derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016144.txt b/BAFG/MSBNK-BAFG-CSL23111016144.txt index c7c11e1a839..507db5a0cd2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016144.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016144.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=NC=C(C(=N1)N)CN(C=O)C(=C(CCO)SSC(=C(C)N(CC2=CN=C(N=C2N)C)C=O)CCO) CH$IUPAC: InChI=1S/C24H34N8O4S2/c1-15(31(13-35)11-19-9-27-17(3)29-23(19)25)21(5-7-33)37-38-22(6-8-34)16(2)32(14-36)12-20-10-28-18(4)30-24(20)26/h9-10,13-14,33-34H,5-8,11-12H2,1-4H3,(H2,25,27,29)(H2,26,28,30) CH$LINK: CAS 67-16-3 CH$LINK: INCHIKEY GFEGEDUIIYDMOX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000075; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrimidines and pyrimidine derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016145.txt b/BAFG/MSBNK-BAFG-CSL23111016145.txt index 3d81e32c3be..8c592dd7d10 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016145.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016145.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=NC=C(C(=N1)N)CN(C=O)C(=C(CCO)SSC(=C(C)N(CC2=CN=C(N=C2N)C)C=O)CCO) CH$IUPAC: InChI=1S/C24H34N8O4S2/c1-15(31(13-35)11-19-9-27-17(3)29-23(19)25)21(5-7-33)37-38-22(6-8-34)16(2)32(14-36)12-20-10-28-18(4)30-24(20)26/h9-10,13-14,33-34H,5-8,11-12H2,1-4H3,(H2,25,27,29)(H2,26,28,30) CH$LINK: CAS 67-16-3 CH$LINK: INCHIKEY GFEGEDUIIYDMOX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000075; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrimidines and pyrimidine derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016146.txt b/BAFG/MSBNK-BAFG-CSL23111016146.txt index 72345391c15..986964d34b4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016146.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016146.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=NC=C(C(=N1)N)CN(C=O)C(=C(CCO)SSC(=C(C)N(CC2=CN=C(N=C2N)C)C=O)CCO) CH$IUPAC: InChI=1S/C24H34N8O4S2/c1-15(31(13-35)11-19-9-27-17(3)29-23(19)25)21(5-7-33)37-38-22(6-8-34)16(2)32(14-36)12-20-10-28-18(4)30-24(20)26/h9-10,13-14,33-34H,5-8,11-12H2,1-4H3,(H2,25,27,29)(H2,26,28,30) CH$LINK: CAS 67-16-3 CH$LINK: INCHIKEY GFEGEDUIIYDMOX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000075; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrimidines and pyrimidine derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016147.txt b/BAFG/MSBNK-BAFG-CSL23111016147.txt index 8181e14b080..4efdb348c5f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016147.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016147.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=NC=C(C(=N1)N)CN(C=O)C(=C(CCO)SSC(=C(C)N(CC2=CN=C(N=C2N)C)C=O)CCO) CH$IUPAC: InChI=1S/C24H34N8O4S2/c1-15(31(13-35)11-19-9-27-17(3)29-23(19)25)21(5-7-33)37-38-22(6-8-34)16(2)32(14-36)12-20-10-28-18(4)30-24(20)26/h9-10,13-14,33-34H,5-8,11-12H2,1-4H3,(H2,25,27,29)(H2,26,28,30) CH$LINK: CAS 67-16-3 CH$LINK: INCHIKEY GFEGEDUIIYDMOX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000075; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrimidines and pyrimidine derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016148.txt b/BAFG/MSBNK-BAFG-CSL23111016148.txt index d3995a95a87..edc366547a2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016148.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016148.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=NC=C(C(=N1)N)CN(C=O)C(=C(CCO)SSC(=C(C)N(CC2=CN=C(N=C2N)C)C=O)CCO) CH$IUPAC: InChI=1S/C24H34N8O4S2/c1-15(31(13-35)11-19-9-27-17(3)29-23(19)25)21(5-7-33)37-38-22(6-8-34)16(2)32(14-36)12-20-10-28-18(4)30-24(20)26/h9-10,13-14,33-34H,5-8,11-12H2,1-4H3,(H2,25,27,29)(H2,26,28,30) CH$LINK: CAS 67-16-3 CH$LINK: INCHIKEY GFEGEDUIIYDMOX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000075; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrimidines and pyrimidine derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016149.txt b/BAFG/MSBNK-BAFG-CSL23111016149.txt index bc3c11b1164..d3793de44af 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016149.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016149.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=NC=C(C(=N1)N)CN(C=O)C(=C(CCO)SSC(=C(C)N(CC2=CN=C(N=C2N)C)C=O)CCO) CH$IUPAC: InChI=1S/C24H34N8O4S2/c1-15(31(13-35)11-19-9-27-17(3)29-23(19)25)21(5-7-33)37-38-22(6-8-34)16(2)32(14-36)12-20-10-28-18(4)30-24(20)26/h9-10,13-14,33-34H,5-8,11-12H2,1-4H3,(H2,25,27,29)(H2,26,28,30) CH$LINK: CAS 67-16-3 CH$LINK: INCHIKEY GFEGEDUIIYDMOX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000075; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrimidines and pyrimidine derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016150.txt b/BAFG/MSBNK-BAFG-CSL23111016150.txt index b192c6a8d61..ee17dc94f38 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016150.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016150.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=NC=C(C(=N1)N)CN(C=O)C(=C(CCO)SSC(=C(C)N(CC2=CN=C(N=C2N)C)C=O)CCO) CH$IUPAC: InChI=1S/C24H34N8O4S2/c1-15(31(13-35)11-19-9-27-17(3)29-23(19)25)21(5-7-33)37-38-22(6-8-34)16(2)32(14-36)12-20-10-28-18(4)30-24(20)26/h9-10,13-14,33-34H,5-8,11-12H2,1-4H3,(H2,25,27,29)(H2,26,28,30) CH$LINK: CAS 67-16-3 CH$LINK: INCHIKEY GFEGEDUIIYDMOX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000075; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrimidines and pyrimidine derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016151.txt b/BAFG/MSBNK-BAFG-CSL23111016151.txt index 353921d5c36..f7aa81ec143 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016151.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016151.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=NC=C(C(=N1)N)CN(C=O)C(=C(CCO)SSC(=C(C)N(CC2=CN=C(N=C2N)C)C=O)CCO) CH$IUPAC: InChI=1S/C24H34N8O4S2/c1-15(31(13-35)11-19-9-27-17(3)29-23(19)25)21(5-7-33)37-38-22(6-8-34)16(2)32(14-36)12-20-10-28-18(4)30-24(20)26/h9-10,13-14,33-34H,5-8,11-12H2,1-4H3,(H2,25,27,29)(H2,26,28,30) CH$LINK: CAS 67-16-3 CH$LINK: INCHIKEY GFEGEDUIIYDMOX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000075; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrimidines and pyrimidine derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016152.txt b/BAFG/MSBNK-BAFG-CSL23111016152.txt index 60bf3519947..9dba356097a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016152.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016152.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=NC=C(C(=N1)N)CN(C=O)C(=C(CCO)SSC(=C(C)N(CC2=CN=C(N=C2N)C)C=O)CCO) CH$IUPAC: InChI=1S/C24H34N8O4S2/c1-15(31(13-35)11-19-9-27-17(3)29-23(19)25)21(5-7-33)37-38-22(6-8-34)16(2)32(14-36)12-20-10-28-18(4)30-24(20)26/h9-10,13-14,33-34H,5-8,11-12H2,1-4H3,(H2,25,27,29)(H2,26,28,30) CH$LINK: CAS 67-16-3 CH$LINK: INCHIKEY GFEGEDUIIYDMOX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000075; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrimidines and pyrimidine derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016153.txt b/BAFG/MSBNK-BAFG-CSL23111016153.txt index 33f2bc61859..beb29481bd7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016153.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016153.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=NC=C(C(=N1)N)CN(C=O)C(=C(CCO)SSC(=C(C)N(CC2=CN=C(N=C2N)C)C=O)CCO) CH$IUPAC: InChI=1S/C24H34N8O4S2/c1-15(31(13-35)11-19-9-27-17(3)29-23(19)25)21(5-7-33)37-38-22(6-8-34)16(2)32(14-36)12-20-10-28-18(4)30-24(20)26/h9-10,13-14,33-34H,5-8,11-12H2,1-4H3,(H2,25,27,29)(H2,26,28,30) CH$LINK: CAS 67-16-3 CH$LINK: INCHIKEY GFEGEDUIIYDMOX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000075; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrimidines and pyrimidine derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016154.txt b/BAFG/MSBNK-BAFG-CSL23111016154.txt index d099dc7cd43..2716250173c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016154.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016154.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(=C(C=C1)C)OCC2=CC=CC=C2C(=NOC)C(=O)NC CH$IUPAC: InChI=1S/C19H22N2O3/c1-13-9-10-14(2)17(11-13)24-12-15-7-5-6-8-16(15)18(21-23-4)19(22)20-3/h5-11H,12H2,1-4H3,(H,20,22) CH$LINK: CAS 149961-52-4 CH$LINK: INCHIKEY WXUZAHCNPWONDH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002363; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylacetamides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016155.txt b/BAFG/MSBNK-BAFG-CSL23111016155.txt index c87a780819c..4c753fffaf6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016155.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016155.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(=C(C=C1)C)OCC2=CC=CC=C2C(=NOC)C(=O)NC CH$IUPAC: InChI=1S/C19H22N2O3/c1-13-9-10-14(2)17(11-13)24-12-15-7-5-6-8-16(15)18(21-23-4)19(22)20-3/h5-11H,12H2,1-4H3,(H,20,22) CH$LINK: CAS 149961-52-4 CH$LINK: INCHIKEY WXUZAHCNPWONDH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002363; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylacetamides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016156.txt b/BAFG/MSBNK-BAFG-CSL23111016156.txt index d01e9e8ec53..752afc9ff73 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016156.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016156.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(=C(C=C1)C)OCC2=CC=CC=C2C(=NOC)C(=O)NC CH$IUPAC: InChI=1S/C19H22N2O3/c1-13-9-10-14(2)17(11-13)24-12-15-7-5-6-8-16(15)18(21-23-4)19(22)20-3/h5-11H,12H2,1-4H3,(H,20,22) CH$LINK: CAS 149961-52-4 CH$LINK: INCHIKEY WXUZAHCNPWONDH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002363; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylacetamides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016157.txt b/BAFG/MSBNK-BAFG-CSL23111016157.txt index 7189d66f2a0..4c0302d67e1 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016157.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016157.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(=C(C=C1)C)OCC2=CC=CC=C2C(=NOC)C(=O)NC CH$IUPAC: InChI=1S/C19H22N2O3/c1-13-9-10-14(2)17(11-13)24-12-15-7-5-6-8-16(15)18(21-23-4)19(22)20-3/h5-11H,12H2,1-4H3,(H,20,22) CH$LINK: CAS 149961-52-4 CH$LINK: INCHIKEY WXUZAHCNPWONDH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002363; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylacetamides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016158.txt b/BAFG/MSBNK-BAFG-CSL23111016158.txt index 803db45162d..8545567a2cc 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016158.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016158.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(=C(C=C1)C)OCC2=CC=CC=C2C(=NOC)C(=O)NC CH$IUPAC: InChI=1S/C19H22N2O3/c1-13-9-10-14(2)17(11-13)24-12-15-7-5-6-8-16(15)18(21-23-4)19(22)20-3/h5-11H,12H2,1-4H3,(H,20,22) CH$LINK: CAS 149961-52-4 CH$LINK: INCHIKEY WXUZAHCNPWONDH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002363; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylacetamides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016159.txt b/BAFG/MSBNK-BAFG-CSL23111016159.txt index 7ac37a11542..f04044123bc 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016159.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016159.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(=C(C=C1)C)OCC2=CC=CC=C2C(=NOC)C(=O)NC CH$IUPAC: InChI=1S/C19H22N2O3/c1-13-9-10-14(2)17(11-13)24-12-15-7-5-6-8-16(15)18(21-23-4)19(22)20-3/h5-11H,12H2,1-4H3,(H,20,22) CH$LINK: CAS 149961-52-4 CH$LINK: INCHIKEY WXUZAHCNPWONDH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002363; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylacetamides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016160.txt b/BAFG/MSBNK-BAFG-CSL23111016160.txt index b1f49bf8206..843882ea54d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016160.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016160.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(=C(C=C1)C)OCC2=CC=CC=C2C(=NOC)C(=O)NC CH$IUPAC: InChI=1S/C19H22N2O3/c1-13-9-10-14(2)17(11-13)24-12-15-7-5-6-8-16(15)18(21-23-4)19(22)20-3/h5-11H,12H2,1-4H3,(H,20,22) CH$LINK: CAS 149961-52-4 CH$LINK: INCHIKEY WXUZAHCNPWONDH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002363; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylacetamides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016161.txt b/BAFG/MSBNK-BAFG-CSL23111016161.txt index 6840232357f..1912086ea01 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016161.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016161.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(=C(C=C1)C)OCC2=CC=CC=C2C(=NOC)C(=O)NC CH$IUPAC: InChI=1S/C19H22N2O3/c1-13-9-10-14(2)17(11-13)24-12-15-7-5-6-8-16(15)18(21-23-4)19(22)20-3/h5-11H,12H2,1-4H3,(H,20,22) CH$LINK: CAS 149961-52-4 CH$LINK: INCHIKEY WXUZAHCNPWONDH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002363; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylacetamides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016162.txt b/BAFG/MSBNK-BAFG-CSL23111016162.txt index a398e3c17b5..816be785cb9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016162.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016162.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(=C(C=C1)C)OCC2=CC=CC=C2C(=NOC)C(=O)NC CH$IUPAC: InChI=1S/C19H22N2O3/c1-13-9-10-14(2)17(11-13)24-12-15-7-5-6-8-16(15)18(21-23-4)19(22)20-3/h5-11H,12H2,1-4H3,(H,20,22) CH$LINK: CAS 149961-52-4 CH$LINK: INCHIKEY WXUZAHCNPWONDH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002363; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylacetamides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016163.txt b/BAFG/MSBNK-BAFG-CSL23111016163.txt index 987acfe5bd8..8aea417faa2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016163.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016163.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(=C(C=C1)C)OCC2=CC=CC=C2C(=NOC)C(=O)NC CH$IUPAC: InChI=1S/C19H22N2O3/c1-13-9-10-14(2)17(11-13)24-12-15-7-5-6-8-16(15)18(21-23-4)19(22)20-3/h5-11H,12H2,1-4H3,(H,20,22) CH$LINK: CAS 149961-52-4 CH$LINK: INCHIKEY WXUZAHCNPWONDH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002363; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylacetamides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016164.txt b/BAFG/MSBNK-BAFG-CSL23111016164.txt index 363776a584b..f8dfeb41452 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016164.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016164.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(=C(C=C1)C)OCC2=CC=CC=C2C(=NOC)C(=O)NC CH$IUPAC: InChI=1S/C19H22N2O3/c1-13-9-10-14(2)17(11-13)24-12-15-7-5-6-8-16(15)18(21-23-4)19(22)20-3/h5-11H,12H2,1-4H3,(H,20,22) CH$LINK: CAS 149961-52-4 CH$LINK: INCHIKEY WXUZAHCNPWONDH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002363; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylacetamides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016165.txt b/BAFG/MSBNK-BAFG-CSL23111016165.txt index 33576869247..3ad10aa49dc 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016165.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016165.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(=C(C=C1)C)OCC2=CC=CC=C2C(=NOC)C(=O)NC CH$IUPAC: InChI=1S/C19H22N2O3/c1-13-9-10-14(2)17(11-13)24-12-15-7-5-6-8-16(15)18(21-23-4)19(22)20-3/h5-11H,12H2,1-4H3,(H,20,22) CH$LINK: CAS 149961-52-4 CH$LINK: INCHIKEY WXUZAHCNPWONDH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002363; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylacetamides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016166.txt b/BAFG/MSBNK-BAFG-CSL23111016166.txt index b62e89ce72d..17ba160596a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016166.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016166.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(=C(C=C1)C)OCC2=CC=CC=C2C(=NOC)C(=O)NC CH$IUPAC: InChI=1S/C19H22N2O3/c1-13-9-10-14(2)17(11-13)24-12-15-7-5-6-8-16(15)18(21-23-4)19(22)20-3/h5-11H,12H2,1-4H3,(H,20,22) CH$LINK: CAS 149961-52-4 CH$LINK: INCHIKEY WXUZAHCNPWONDH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002363; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylacetamides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016167.txt b/BAFG/MSBNK-BAFG-CSL23111016167.txt index 47874f0ee2b..a67504662fe 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016167.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016167.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(=C(C=C1)C)OCC2=CC=CC=C2C(=NOC)C(=O)NC CH$IUPAC: InChI=1S/C19H22N2O3/c1-13-9-10-14(2)17(11-13)24-12-15-7-5-6-8-16(15)18(21-23-4)19(22)20-3/h5-11H,12H2,1-4H3,(H,20,22) CH$LINK: CAS 149961-52-4 CH$LINK: INCHIKEY WXUZAHCNPWONDH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002363; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylacetamides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016168.txt b/BAFG/MSBNK-BAFG-CSL23111016168.txt index e6ff65decf2..95874d187e7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016168.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016168.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(=C(C=C1)C)OCC2=CC=CC=C2C(=NOC)C(=O)NC CH$IUPAC: InChI=1S/C19H22N2O3/c1-13-9-10-14(2)17(11-13)24-12-15-7-5-6-8-16(15)18(21-23-4)19(22)20-3/h5-11H,12H2,1-4H3,(H,20,22) CH$LINK: CAS 149961-52-4 CH$LINK: INCHIKEY WXUZAHCNPWONDH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002363; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylacetamides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016169.txt b/BAFG/MSBNK-BAFG-CSL23111016169.txt index 56be7bbd714..6bcc88400ca 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016169.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016169.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(=C(C=C1)C)OCC2=CC=CC=C2C(=NOC)C(=O)NC CH$IUPAC: InChI=1S/C19H22N2O3/c1-13-9-10-14(2)17(11-13)24-12-15-7-5-6-8-16(15)18(21-23-4)19(22)20-3/h5-11H,12H2,1-4H3,(H,20,22) CH$LINK: CAS 149961-52-4 CH$LINK: INCHIKEY WXUZAHCNPWONDH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002363; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylacetamides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016170.txt b/BAFG/MSBNK-BAFG-CSL23111016170.txt index 5c250a10506..0a00bd383d9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016170.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016170.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNC(=O)C1CC(CCC1C(C)C)C CH$IUPAC: InChI=1S/C13H25NO/c1-5-14-13(15)12-8-10(4)6-7-11(12)9(2)3/h9-12H,5-8H2,1-4H3,(H,14,15) CH$LINK: CAS 39711-79-0 CH$LINK: INCHIKEY VUNOFAIHSALQQH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001549; Organic compounds; Lipids and lipid-like molecules; Prenol lipids; Monoterpenoids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016171.txt b/BAFG/MSBNK-BAFG-CSL23111016171.txt index 88960fb3220..11495530725 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016171.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016171.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNC(=O)C1CC(CCC1C(C)C)C CH$IUPAC: InChI=1S/C13H25NO/c1-5-14-13(15)12-8-10(4)6-7-11(12)9(2)3/h9-12H,5-8H2,1-4H3,(H,14,15) CH$LINK: CAS 39711-79-0 CH$LINK: INCHIKEY VUNOFAIHSALQQH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001549; Organic compounds; Lipids and lipid-like molecules; Prenol lipids; Monoterpenoids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016172.txt b/BAFG/MSBNK-BAFG-CSL23111016172.txt index 1570cdaf000..4df8bc5d9fe 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016172.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016172.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNC(=O)C1CC(CCC1C(C)C)C CH$IUPAC: InChI=1S/C13H25NO/c1-5-14-13(15)12-8-10(4)6-7-11(12)9(2)3/h9-12H,5-8H2,1-4H3,(H,14,15) CH$LINK: CAS 39711-79-0 CH$LINK: INCHIKEY VUNOFAIHSALQQH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001549; Organic compounds; Lipids and lipid-like molecules; Prenol lipids; Monoterpenoids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016173.txt b/BAFG/MSBNK-BAFG-CSL23111016173.txt index 80d9f4c8d1a..5d1a60cbb87 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016173.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016173.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNC(=O)C1CC(CCC1C(C)C)C CH$IUPAC: InChI=1S/C13H25NO/c1-5-14-13(15)12-8-10(4)6-7-11(12)9(2)3/h9-12H,5-8H2,1-4H3,(H,14,15) CH$LINK: CAS 39711-79-0 CH$LINK: INCHIKEY VUNOFAIHSALQQH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001549; Organic compounds; Lipids and lipid-like molecules; Prenol lipids; Monoterpenoids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016174.txt b/BAFG/MSBNK-BAFG-CSL23111016174.txt index b99ff032455..7ee73f873d9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016174.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016174.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNC(=O)C1CC(CCC1C(C)C)C CH$IUPAC: InChI=1S/C13H25NO/c1-5-14-13(15)12-8-10(4)6-7-11(12)9(2)3/h9-12H,5-8H2,1-4H3,(H,14,15) CH$LINK: CAS 39711-79-0 CH$LINK: INCHIKEY VUNOFAIHSALQQH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001549; Organic compounds; Lipids and lipid-like molecules; Prenol lipids; Monoterpenoids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016175.txt b/BAFG/MSBNK-BAFG-CSL23111016175.txt index 5a5c2a55fe2..f7265ecdbb6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016175.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016175.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNC(=O)C1CC(CCC1C(C)C)C CH$IUPAC: InChI=1S/C13H25NO/c1-5-14-13(15)12-8-10(4)6-7-11(12)9(2)3/h9-12H,5-8H2,1-4H3,(H,14,15) CH$LINK: CAS 39711-79-0 CH$LINK: INCHIKEY VUNOFAIHSALQQH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001549; Organic compounds; Lipids and lipid-like molecules; Prenol lipids; Monoterpenoids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016176.txt b/BAFG/MSBNK-BAFG-CSL23111016176.txt index 776308524df..bcc90c88032 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016176.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016176.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNC(=O)C1CC(CCC1C(C)C)C CH$IUPAC: InChI=1S/C13H25NO/c1-5-14-13(15)12-8-10(4)6-7-11(12)9(2)3/h9-12H,5-8H2,1-4H3,(H,14,15) CH$LINK: CAS 39711-79-0 CH$LINK: INCHIKEY VUNOFAIHSALQQH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001549; Organic compounds; Lipids and lipid-like molecules; Prenol lipids; Monoterpenoids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016177.txt b/BAFG/MSBNK-BAFG-CSL23111016177.txt index 418ec71271b..2dc5e1aa0c8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016177.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016177.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNC(=O)C1CC(CCC1C(C)C)C CH$IUPAC: InChI=1S/C13H25NO/c1-5-14-13(15)12-8-10(4)6-7-11(12)9(2)3/h9-12H,5-8H2,1-4H3,(H,14,15) CH$LINK: CAS 39711-79-0 CH$LINK: INCHIKEY VUNOFAIHSALQQH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001549; Organic compounds; Lipids and lipid-like molecules; Prenol lipids; Monoterpenoids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016178.txt b/BAFG/MSBNK-BAFG-CSL23111016178.txt index 9013a470bd9..4ddb15fcf55 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016178.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016178.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNC(=O)C1CC(CCC1C(C)C)C CH$IUPAC: InChI=1S/C13H25NO/c1-5-14-13(15)12-8-10(4)6-7-11(12)9(2)3/h9-12H,5-8H2,1-4H3,(H,14,15) CH$LINK: CAS 39711-79-0 CH$LINK: INCHIKEY VUNOFAIHSALQQH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001549; Organic compounds; Lipids and lipid-like molecules; Prenol lipids; Monoterpenoids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016179.txt b/BAFG/MSBNK-BAFG-CSL23111016179.txt index 4b94df9c4bb..2c13c2c1e32 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016179.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016179.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNC(=O)C1CC(CCC1C(C)C)C CH$IUPAC: InChI=1S/C13H25NO/c1-5-14-13(15)12-8-10(4)6-7-11(12)9(2)3/h9-12H,5-8H2,1-4H3,(H,14,15) CH$LINK: CAS 39711-79-0 CH$LINK: INCHIKEY VUNOFAIHSALQQH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001549; Organic compounds; Lipids and lipid-like molecules; Prenol lipids; Monoterpenoids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016180.txt b/BAFG/MSBNK-BAFG-CSL23111016180.txt index 83e34e06205..1ec783222ec 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016180.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016180.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNC(=O)C1CC(CCC1C(C)C)C CH$IUPAC: InChI=1S/C13H25NO/c1-5-14-13(15)12-8-10(4)6-7-11(12)9(2)3/h9-12H,5-8H2,1-4H3,(H,14,15) CH$LINK: CAS 39711-79-0 CH$LINK: INCHIKEY VUNOFAIHSALQQH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001549; Organic compounds; Lipids and lipid-like molecules; Prenol lipids; Monoterpenoids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016181.txt b/BAFG/MSBNK-BAFG-CSL23111016181.txt index 4b68114a47a..f0f5d1bbd6f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016181.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016181.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNC(=O)C1CC(CCC1C(C)C)C CH$IUPAC: InChI=1S/C13H25NO/c1-5-14-13(15)12-8-10(4)6-7-11(12)9(2)3/h9-12H,5-8H2,1-4H3,(H,14,15) CH$LINK: CAS 39711-79-0 CH$LINK: INCHIKEY VUNOFAIHSALQQH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001549; Organic compounds; Lipids and lipid-like molecules; Prenol lipids; Monoterpenoids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016182.txt b/BAFG/MSBNK-BAFG-CSL23111016182.txt index 6270dd25371..ab96454e0f0 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016182.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016182.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNC(=O)C1CC(CCC1C(C)C)C CH$IUPAC: InChI=1S/C13H25NO/c1-5-14-13(15)12-8-10(4)6-7-11(12)9(2)3/h9-12H,5-8H2,1-4H3,(H,14,15) CH$LINK: CAS 39711-79-0 CH$LINK: INCHIKEY VUNOFAIHSALQQH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001549; Organic compounds; Lipids and lipid-like molecules; Prenol lipids; Monoterpenoids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016183.txt b/BAFG/MSBNK-BAFG-CSL23111016183.txt index e0f4ab6b018..b6e103c545e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016183.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016183.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNC(=O)C1CC(CCC1C(C)C)C CH$IUPAC: InChI=1S/C13H25NO/c1-5-14-13(15)12-8-10(4)6-7-11(12)9(2)3/h9-12H,5-8H2,1-4H3,(H,14,15) CH$LINK: CAS 39711-79-0 CH$LINK: INCHIKEY VUNOFAIHSALQQH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001549; Organic compounds; Lipids and lipid-like molecules; Prenol lipids; Monoterpenoids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016184.txt b/BAFG/MSBNK-BAFG-CSL23111016184.txt index 71e367a1acc..7614bb65002 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016184.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016184.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNC(=O)C1CC(CCC1C(C)C)C CH$IUPAC: InChI=1S/C13H25NO/c1-5-14-13(15)12-8-10(4)6-7-11(12)9(2)3/h9-12H,5-8H2,1-4H3,(H,14,15) CH$LINK: CAS 39711-79-0 CH$LINK: INCHIKEY VUNOFAIHSALQQH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001549; Organic compounds; Lipids and lipid-like molecules; Prenol lipids; Monoterpenoids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016185.txt b/BAFG/MSBNK-BAFG-CSL23111016185.txt index 874550d7b18..9a42a805407 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016185.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016185.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNC(=O)C1CC(CCC1C(C)C)C CH$IUPAC: InChI=1S/C13H25NO/c1-5-14-13(15)12-8-10(4)6-7-11(12)9(2)3/h9-12H,5-8H2,1-4H3,(H,14,15) CH$LINK: CAS 39711-79-0 CH$LINK: INCHIKEY VUNOFAIHSALQQH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001549; Organic compounds; Lipids and lipid-like molecules; Prenol lipids; Monoterpenoids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016186.txt b/BAFG/MSBNK-BAFG-CSL23111016186.txt index 6a0de2e506d..610972dfb3b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016186.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016186.txt @@ -15,6 +15,7 @@ CH$SMILES: C1COC(=O)C2=CC=C(C=C2)C(=O)OCCOC(=O)C3=CC=C(C=C3)C(=O)OCCOC(=O)C4=CC= CH$IUPAC: InChI=1S/C30H24O12/c31-25-19-1-2-20(4-3-19)26(32)38-15-16-40-28(34)22-9-11-24(12-10-22)30(36)42-18-17-41-29(35)23-7-5-21(6-8-23)27(33)39-14-13-37-25/h1-12H,13-18H2 CH$LINK: CAS 7441-32-9 CH$LINK: INCHIKEY IICRGUKQYYOPIG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016187.txt b/BAFG/MSBNK-BAFG-CSL23111016187.txt index a5eacf3d7da..0c123054086 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016187.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016187.txt @@ -15,6 +15,7 @@ CH$SMILES: C1COC(=O)C2=CC=C(C=C2)C(=O)OCCOC(=O)C3=CC=C(C=C3)C(=O)OCCOC(=O)C4=CC= CH$IUPAC: InChI=1S/C30H24O12/c31-25-19-1-2-20(4-3-19)26(32)38-15-16-40-28(34)22-9-11-24(12-10-22)30(36)42-18-17-41-29(35)23-7-5-21(6-8-23)27(33)39-14-13-37-25/h1-12H,13-18H2 CH$LINK: CAS 7441-32-9 CH$LINK: INCHIKEY IICRGUKQYYOPIG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016188.txt b/BAFG/MSBNK-BAFG-CSL23111016188.txt index e91e5059644..62557b5203a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016188.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016188.txt @@ -15,6 +15,7 @@ CH$SMILES: C1COC(=O)C2=CC=C(C=C2)C(=O)OCCOC(=O)C3=CC=C(C=C3)C(=O)OCCOC(=O)C4=CC= CH$IUPAC: InChI=1S/C30H24O12/c31-25-19-1-2-20(4-3-19)26(32)38-15-16-40-28(34)22-9-11-24(12-10-22)30(36)42-18-17-41-29(35)23-7-5-21(6-8-23)27(33)39-14-13-37-25/h1-12H,13-18H2 CH$LINK: CAS 7441-32-9 CH$LINK: INCHIKEY IICRGUKQYYOPIG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016189.txt b/BAFG/MSBNK-BAFG-CSL23111016189.txt index 4d4d18bfe03..ffc79b2765c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016189.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016189.txt @@ -15,6 +15,7 @@ CH$SMILES: C1COC(=O)C2=CC=C(C=C2)C(=O)OCCOC(=O)C3=CC=C(C=C3)C(=O)OCCOC(=O)C4=CC= CH$IUPAC: InChI=1S/C30H24O12/c31-25-19-1-2-20(4-3-19)26(32)38-15-16-40-28(34)22-9-11-24(12-10-22)30(36)42-18-17-41-29(35)23-7-5-21(6-8-23)27(33)39-14-13-37-25/h1-12H,13-18H2 CH$LINK: CAS 7441-32-9 CH$LINK: INCHIKEY IICRGUKQYYOPIG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016190.txt b/BAFG/MSBNK-BAFG-CSL23111016190.txt index a5fd993be3f..cdc505ae78a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016190.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016190.txt @@ -15,6 +15,7 @@ CH$SMILES: C1COC(=O)C2=CC=C(C=C2)C(=O)OCCOC(=O)C3=CC=C(C=C3)C(=O)OCCOC(=O)C4=CC= CH$IUPAC: InChI=1S/C30H24O12/c31-25-19-1-2-20(4-3-19)26(32)38-15-16-40-28(34)22-9-11-24(12-10-22)30(36)42-18-17-41-29(35)23-7-5-21(6-8-23)27(33)39-14-13-37-25/h1-12H,13-18H2 CH$LINK: CAS 7441-32-9 CH$LINK: INCHIKEY IICRGUKQYYOPIG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016191.txt b/BAFG/MSBNK-BAFG-CSL23111016191.txt index 69672500fe2..3d298072e3a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016191.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016191.txt @@ -15,6 +15,7 @@ CH$SMILES: C1COC(=O)C2=CC=C(C=C2)C(=O)OCCOC(=O)C3=CC=C(C=C3)C(=O)OCCOC(=O)C4=CC= CH$IUPAC: InChI=1S/C30H24O12/c31-25-19-1-2-20(4-3-19)26(32)38-15-16-40-28(34)22-9-11-24(12-10-22)30(36)42-18-17-41-29(35)23-7-5-21(6-8-23)27(33)39-14-13-37-25/h1-12H,13-18H2 CH$LINK: CAS 7441-32-9 CH$LINK: INCHIKEY IICRGUKQYYOPIG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016192.txt b/BAFG/MSBNK-BAFG-CSL23111016192.txt index e2ffdef38da..8a27110821c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016192.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016192.txt @@ -15,6 +15,7 @@ CH$SMILES: C1COC(=O)C2=CC=C(C=C2)C(=O)OCCOC(=O)C3=CC=C(C=C3)C(=O)OCCOC(=O)C4=CC= CH$IUPAC: InChI=1S/C30H24O12/c31-25-19-1-2-20(4-3-19)26(32)38-15-16-40-28(34)22-9-11-24(12-10-22)30(36)42-18-17-41-29(35)23-7-5-21(6-8-23)27(33)39-14-13-37-25/h1-12H,13-18H2 CH$LINK: CAS 7441-32-9 CH$LINK: INCHIKEY IICRGUKQYYOPIG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016193.txt b/BAFG/MSBNK-BAFG-CSL23111016193.txt index f2175ecde3d..6d85275dc44 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016193.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016193.txt @@ -15,6 +15,7 @@ CH$SMILES: C1COC(=O)C2=CC=C(C=C2)C(=O)OCCOC(=O)C3=CC=C(C=C3)C(=O)OCCOC(=O)C4=CC= CH$IUPAC: InChI=1S/C30H24O12/c31-25-19-1-2-20(4-3-19)26(32)38-15-16-40-28(34)22-9-11-24(12-10-22)30(36)42-18-17-41-29(35)23-7-5-21(6-8-23)27(33)39-14-13-37-25/h1-12H,13-18H2 CH$LINK: CAS 7441-32-9 CH$LINK: INCHIKEY IICRGUKQYYOPIG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016194.txt b/BAFG/MSBNK-BAFG-CSL23111016194.txt index 6604254cc3b..3f8f5d4b1eb 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016194.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016194.txt @@ -15,6 +15,7 @@ CH$SMILES: C1COC(=O)C2=CC=C(C=C2)C(=O)OCCOC(=O)C3=CC=C(C=C3)C(=O)OCCOC(=O)C4=CC= CH$IUPAC: InChI=1S/C30H24O12/c31-25-19-1-2-20(4-3-19)26(32)38-15-16-40-28(34)22-9-11-24(12-10-22)30(36)42-18-17-41-29(35)23-7-5-21(6-8-23)27(33)39-14-13-37-25/h1-12H,13-18H2 CH$LINK: CAS 7441-32-9 CH$LINK: INCHIKEY IICRGUKQYYOPIG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016195.txt b/BAFG/MSBNK-BAFG-CSL23111016195.txt index 98fb00a4357..f3b81fdf0be 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016195.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016195.txt @@ -15,6 +15,7 @@ CH$SMILES: C1COC(=O)C2=CC=C(C=C2)C(=O)OCCOC(=O)C3=CC=C(C=C3)C(=O)OCCOC(=O)C4=CC= CH$IUPAC: InChI=1S/C30H24O12/c31-25-19-1-2-20(4-3-19)26(32)38-15-16-40-28(34)22-9-11-24(12-10-22)30(36)42-18-17-41-29(35)23-7-5-21(6-8-23)27(33)39-14-13-37-25/h1-12H,13-18H2 CH$LINK: CAS 7441-32-9 CH$LINK: INCHIKEY IICRGUKQYYOPIG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016196.txt b/BAFG/MSBNK-BAFG-CSL23111016196.txt index 8ce382baae1..0da90d44479 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016196.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016196.txt @@ -15,6 +15,7 @@ CH$SMILES: C1COC(=O)C2=CC=C(C=C2)C(=O)OCCOC(=O)C3=CC=C(C=C3)C(=O)OCCOC(=O)C4=CC= CH$IUPAC: InChI=1S/C30H24O12/c31-25-19-1-2-20(4-3-19)26(32)38-15-16-40-28(34)22-9-11-24(12-10-22)30(36)42-18-17-41-29(35)23-7-5-21(6-8-23)27(33)39-14-13-37-25/h1-12H,13-18H2 CH$LINK: CAS 7441-32-9 CH$LINK: INCHIKEY IICRGUKQYYOPIG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016197.txt b/BAFG/MSBNK-BAFG-CSL23111016197.txt index f705d4d2a7b..2c0b691fd07 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016197.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016197.txt @@ -15,6 +15,7 @@ CH$SMILES: C1COC(=O)C2=CC=C(C=C2)C(=O)OCCOC(=O)C3=CC=C(C=C3)C(=O)OCCOC(=O)C4=CC= CH$IUPAC: InChI=1S/C30H24O12/c31-25-19-1-2-20(4-3-19)26(32)38-15-16-40-28(34)22-9-11-24(12-10-22)30(36)42-18-17-41-29(35)23-7-5-21(6-8-23)27(33)39-14-13-37-25/h1-12H,13-18H2 CH$LINK: CAS 7441-32-9 CH$LINK: INCHIKEY IICRGUKQYYOPIG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016198.txt b/BAFG/MSBNK-BAFG-CSL23111016198.txt index 619650bbc55..69e2d6de3dd 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016198.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016198.txt @@ -15,6 +15,7 @@ CH$SMILES: C1COC(=O)C2=CC=C(C=C2)C(=O)OCCOC(=O)C3=CC=C(C=C3)C(=O)OCCOC(=O)C4=CC= CH$IUPAC: InChI=1S/C30H24O12/c31-25-19-1-2-20(4-3-19)26(32)38-15-16-40-28(34)22-9-11-24(12-10-22)30(36)42-18-17-41-29(35)23-7-5-21(6-8-23)27(33)39-14-13-37-25/h1-12H,13-18H2 CH$LINK: CAS 7441-32-9 CH$LINK: INCHIKEY IICRGUKQYYOPIG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016199.txt b/BAFG/MSBNK-BAFG-CSL23111016199.txt index ede5d25a41b..216ed2eafc7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016199.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016199.txt @@ -15,6 +15,7 @@ CH$SMILES: C1COC(=O)C2=CC=C(C=C2)C(=O)OCCOC(=O)C3=CC=C(C=C3)C(=O)OCCOC(=O)C4=CC= CH$IUPAC: InChI=1S/C30H24O12/c31-25-19-1-2-20(4-3-19)26(32)38-15-16-40-28(34)22-9-11-24(12-10-22)30(36)42-18-17-41-29(35)23-7-5-21(6-8-23)27(33)39-14-13-37-25/h1-12H,13-18H2 CH$LINK: CAS 7441-32-9 CH$LINK: INCHIKEY IICRGUKQYYOPIG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016200.txt b/BAFG/MSBNK-BAFG-CSL23111016200.txt index 8ba6dca8c0b..9197e570aaf 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016200.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016200.txt @@ -15,6 +15,7 @@ CH$SMILES: C1COC(=O)C2=CC=C(C=C2)C(=O)OCCOC(=O)C3=CC=C(C=C3)C(=O)OCCOC(=O)C4=CC= CH$IUPAC: InChI=1S/C30H24O12/c31-25-19-1-2-20(4-3-19)26(32)38-15-16-40-28(34)22-9-11-24(12-10-22)30(36)42-18-17-41-29(35)23-7-5-21(6-8-23)27(33)39-14-13-37-25/h1-12H,13-18H2 CH$LINK: CAS 7441-32-9 CH$LINK: INCHIKEY IICRGUKQYYOPIG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016201.txt b/BAFG/MSBNK-BAFG-CSL23111016201.txt index 8674b8be28a..3e3c34a9ded 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016201.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016201.txt @@ -15,6 +15,7 @@ CH$SMILES: C1COC(=O)C2=CC=C(C=C2)C(=O)OCCOC(=O)C3=CC=C(C=C3)C(=O)OCCOC(=O)C4=CC= CH$IUPAC: InChI=1S/C30H24O12/c31-25-19-1-2-20(4-3-19)26(32)38-15-16-40-28(34)22-9-11-24(12-10-22)30(36)42-18-17-41-29(35)23-7-5-21(6-8-23)27(33)39-14-13-37-25/h1-12H,13-18H2 CH$LINK: CAS 7441-32-9 CH$LINK: INCHIKEY IICRGUKQYYOPIG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016202.txt b/BAFG/MSBNK-BAFG-CSL23111016202.txt index 8f4c4405836..3f000d870c1 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016202.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016202.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC[N+]1(CCCC1)C CH$IUPAC: InChI=1S/C9H20N/c1-3-4-7-10(2)8-5-6-9-10/h3-9H2,1-2H3/q+1 CH$LINK: CAS 223437-10-3 CH$LINK: INCHIKEY PXELHGDYRQLRQO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003449; Organic compounds; Organoheterocyclic compounds; Pyrrolidines; N-alkylpyrrolidines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016203.txt b/BAFG/MSBNK-BAFG-CSL23111016203.txt index 2dfe13dc4e0..1404ab56f75 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016203.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016203.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC[N+]1(CCCC1)C CH$IUPAC: InChI=1S/C9H20N/c1-3-4-7-10(2)8-5-6-9-10/h3-9H2,1-2H3/q+1 CH$LINK: CAS 223437-10-3 CH$LINK: INCHIKEY PXELHGDYRQLRQO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003449; Organic compounds; Organoheterocyclic compounds; Pyrrolidines; N-alkylpyrrolidines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016204.txt b/BAFG/MSBNK-BAFG-CSL23111016204.txt index 3638c32ed57..bea7148bfe3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016204.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016204.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC[N+]1(CCCC1)C CH$IUPAC: InChI=1S/C9H20N/c1-3-4-7-10(2)8-5-6-9-10/h3-9H2,1-2H3/q+1 CH$LINK: CAS 223437-10-3 CH$LINK: INCHIKEY PXELHGDYRQLRQO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003449; Organic compounds; Organoheterocyclic compounds; Pyrrolidines; N-alkylpyrrolidines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016205.txt b/BAFG/MSBNK-BAFG-CSL23111016205.txt index 6df53776cd9..6684c18f103 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016205.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016205.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC[N+]1(CCCC1)C CH$IUPAC: InChI=1S/C9H20N/c1-3-4-7-10(2)8-5-6-9-10/h3-9H2,1-2H3/q+1 CH$LINK: CAS 223437-10-3 CH$LINK: INCHIKEY PXELHGDYRQLRQO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003449; Organic compounds; Organoheterocyclic compounds; Pyrrolidines; N-alkylpyrrolidines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016206.txt b/BAFG/MSBNK-BAFG-CSL23111016206.txt index 5bb4e169584..f47814aff3a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016206.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016206.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC[N+]1(CCCC1)C CH$IUPAC: InChI=1S/C9H20N/c1-3-4-7-10(2)8-5-6-9-10/h3-9H2,1-2H3/q+1 CH$LINK: CAS 223437-10-3 CH$LINK: INCHIKEY PXELHGDYRQLRQO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003449; Organic compounds; Organoheterocyclic compounds; Pyrrolidines; N-alkylpyrrolidines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016207.txt b/BAFG/MSBNK-BAFG-CSL23111016207.txt index 05ca51871dc..2eecfdb42d7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016207.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016207.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC[N+]1(CCCC1)C CH$IUPAC: InChI=1S/C9H20N/c1-3-4-7-10(2)8-5-6-9-10/h3-9H2,1-2H3/q+1 CH$LINK: CAS 223437-10-3 CH$LINK: INCHIKEY PXELHGDYRQLRQO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003449; Organic compounds; Organoheterocyclic compounds; Pyrrolidines; N-alkylpyrrolidines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016208.txt b/BAFG/MSBNK-BAFG-CSL23111016208.txt index 9067d6e903b..47f46359f19 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016208.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016208.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC[N+]1(CCCC1)C CH$IUPAC: InChI=1S/C9H20N/c1-3-4-7-10(2)8-5-6-9-10/h3-9H2,1-2H3/q+1 CH$LINK: CAS 223437-10-3 CH$LINK: INCHIKEY PXELHGDYRQLRQO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003449; Organic compounds; Organoheterocyclic compounds; Pyrrolidines; N-alkylpyrrolidines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016209.txt b/BAFG/MSBNK-BAFG-CSL23111016209.txt index 593f1070ef9..db5631e16a8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016209.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016209.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC[N+]1(CCCC1)C CH$IUPAC: InChI=1S/C9H20N/c1-3-4-7-10(2)8-5-6-9-10/h3-9H2,1-2H3/q+1 CH$LINK: CAS 223437-10-3 CH$LINK: INCHIKEY PXELHGDYRQLRQO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003449; Organic compounds; Organoheterocyclic compounds; Pyrrolidines; N-alkylpyrrolidines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016210.txt b/BAFG/MSBNK-BAFG-CSL23111016210.txt index 24077543d1f..2647c2d7847 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016210.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016210.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC[N+]1(CCCC1)C CH$IUPAC: InChI=1S/C9H20N/c1-3-4-7-10(2)8-5-6-9-10/h3-9H2,1-2H3/q+1 CH$LINK: CAS 223437-10-3 CH$LINK: INCHIKEY PXELHGDYRQLRQO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003449; Organic compounds; Organoheterocyclic compounds; Pyrrolidines; N-alkylpyrrolidines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016211.txt b/BAFG/MSBNK-BAFG-CSL23111016211.txt index f269850b5cb..e8764d773ae 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016211.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016211.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC[N+]1(CCCC1)C CH$IUPAC: InChI=1S/C9H20N/c1-3-4-7-10(2)8-5-6-9-10/h3-9H2,1-2H3/q+1 CH$LINK: CAS 223437-10-3 CH$LINK: INCHIKEY PXELHGDYRQLRQO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003449; Organic compounds; Organoheterocyclic compounds; Pyrrolidines; N-alkylpyrrolidines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016212.txt b/BAFG/MSBNK-BAFG-CSL23111016212.txt index 667abffb202..2f89c8de149 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016212.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016212.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC[N+]1(CCCC1)C CH$IUPAC: InChI=1S/C9H20N/c1-3-4-7-10(2)8-5-6-9-10/h3-9H2,1-2H3/q+1 CH$LINK: CAS 223437-10-3 CH$LINK: INCHIKEY PXELHGDYRQLRQO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003449; Organic compounds; Organoheterocyclic compounds; Pyrrolidines; N-alkylpyrrolidines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016213.txt b/BAFG/MSBNK-BAFG-CSL23111016213.txt index a7d2cff22d1..7f083fc9661 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016213.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016213.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)P(=N[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4)(C5=CC=CC= CH$IUPAC: InChI=1S/C36H30NP2/c1-7-19-31(20-8-1)38(32-21-9-2-10-22-32,33-23-11-3-12-24-33)37-39(34-25-13-4-14-26-34,35-27-15-5-16-28-35)36-29-17-6-18-30-36/h1-30H/q+1 CH$LINK: CAS 21050-13-5 CH$LINK: INCHIKEY FXCZFAOTGUCDBE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016214.txt b/BAFG/MSBNK-BAFG-CSL23111016214.txt index cdf62f38226..856f0f6effe 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016214.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016214.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)P(=N[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4)(C5=CC=CC= CH$IUPAC: InChI=1S/C36H30NP2/c1-7-19-31(20-8-1)38(32-21-9-2-10-22-32,33-23-11-3-12-24-33)37-39(34-25-13-4-14-26-34,35-27-15-5-16-28-35)36-29-17-6-18-30-36/h1-30H/q+1 CH$LINK: CAS 21050-13-5 CH$LINK: INCHIKEY FXCZFAOTGUCDBE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016215.txt b/BAFG/MSBNK-BAFG-CSL23111016215.txt index 2efdc2aade9..f78b52cc07b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016215.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016215.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)P(=N[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4)(C5=CC=CC= CH$IUPAC: InChI=1S/C36H30NP2/c1-7-19-31(20-8-1)38(32-21-9-2-10-22-32,33-23-11-3-12-24-33)37-39(34-25-13-4-14-26-34,35-27-15-5-16-28-35)36-29-17-6-18-30-36/h1-30H/q+1 CH$LINK: CAS 21050-13-5 CH$LINK: INCHIKEY FXCZFAOTGUCDBE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016216.txt b/BAFG/MSBNK-BAFG-CSL23111016216.txt index ab471be9886..698c93bc566 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016216.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016216.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)P(=N[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4)(C5=CC=CC= CH$IUPAC: InChI=1S/C36H30NP2/c1-7-19-31(20-8-1)38(32-21-9-2-10-22-32,33-23-11-3-12-24-33)37-39(34-25-13-4-14-26-34,35-27-15-5-16-28-35)36-29-17-6-18-30-36/h1-30H/q+1 CH$LINK: CAS 21050-13-5 CH$LINK: INCHIKEY FXCZFAOTGUCDBE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016217.txt b/BAFG/MSBNK-BAFG-CSL23111016217.txt index 8d4450c906b..62c89a86150 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016217.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016217.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)P(=N[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4)(C5=CC=CC= CH$IUPAC: InChI=1S/C36H30NP2/c1-7-19-31(20-8-1)38(32-21-9-2-10-22-32,33-23-11-3-12-24-33)37-39(34-25-13-4-14-26-34,35-27-15-5-16-28-35)36-29-17-6-18-30-36/h1-30H/q+1 CH$LINK: CAS 21050-13-5 CH$LINK: INCHIKEY FXCZFAOTGUCDBE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016218.txt b/BAFG/MSBNK-BAFG-CSL23111016218.txt index 4f3d3b2e42d..dc9867a73bd 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016218.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016218.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)P(=N[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4)(C5=CC=CC= CH$IUPAC: InChI=1S/C36H30NP2/c1-7-19-31(20-8-1)38(32-21-9-2-10-22-32,33-23-11-3-12-24-33)37-39(34-25-13-4-14-26-34,35-27-15-5-16-28-35)36-29-17-6-18-30-36/h1-30H/q+1 CH$LINK: CAS 21050-13-5 CH$LINK: INCHIKEY FXCZFAOTGUCDBE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016219.txt b/BAFG/MSBNK-BAFG-CSL23111016219.txt index 4767fdf7c6d..3e7e196ff88 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016219.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016219.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)P(=N[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4)(C5=CC=CC= CH$IUPAC: InChI=1S/C36H30NP2/c1-7-19-31(20-8-1)38(32-21-9-2-10-22-32,33-23-11-3-12-24-33)37-39(34-25-13-4-14-26-34,35-27-15-5-16-28-35)36-29-17-6-18-30-36/h1-30H/q+1 CH$LINK: CAS 21050-13-5 CH$LINK: INCHIKEY FXCZFAOTGUCDBE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016220.txt b/BAFG/MSBNK-BAFG-CSL23111016220.txt index 1ee78120263..5d8e9a1edf2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016220.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016220.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)P(=N[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4)(C5=CC=CC= CH$IUPAC: InChI=1S/C36H30NP2/c1-7-19-31(20-8-1)38(32-21-9-2-10-22-32,33-23-11-3-12-24-33)37-39(34-25-13-4-14-26-34,35-27-15-5-16-28-35)36-29-17-6-18-30-36/h1-30H/q+1 CH$LINK: CAS 21050-13-5 CH$LINK: INCHIKEY FXCZFAOTGUCDBE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016221.txt b/BAFG/MSBNK-BAFG-CSL23111016221.txt index 6253d7f6ff8..2c0785e8728 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016221.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016221.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)P(=N[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4)(C5=CC=CC= CH$IUPAC: InChI=1S/C36H30NP2/c1-7-19-31(20-8-1)38(32-21-9-2-10-22-32,33-23-11-3-12-24-33)37-39(34-25-13-4-14-26-34,35-27-15-5-16-28-35)36-29-17-6-18-30-36/h1-30H/q+1 CH$LINK: CAS 21050-13-5 CH$LINK: INCHIKEY FXCZFAOTGUCDBE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016222.txt b/BAFG/MSBNK-BAFG-CSL23111016222.txt index 4bdfcd318d6..399fdfc53db 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016222.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016222.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)P(=N[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4)(C5=CC=CC= CH$IUPAC: InChI=1S/C36H30NP2/c1-7-19-31(20-8-1)38(32-21-9-2-10-22-32,33-23-11-3-12-24-33)37-39(34-25-13-4-14-26-34,35-27-15-5-16-28-35)36-29-17-6-18-30-36/h1-30H/q+1 CH$LINK: CAS 21050-13-5 CH$LINK: INCHIKEY FXCZFAOTGUCDBE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016223.txt b/BAFG/MSBNK-BAFG-CSL23111016223.txt index 592f47f6e5d..d96ac622217 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016223.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016223.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)P(=N[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4)(C5=CC=CC= CH$IUPAC: InChI=1S/C36H30NP2/c1-7-19-31(20-8-1)38(32-21-9-2-10-22-32,33-23-11-3-12-24-33)37-39(34-25-13-4-14-26-34,35-27-15-5-16-28-35)36-29-17-6-18-30-36/h1-30H/q+1 CH$LINK: CAS 21050-13-5 CH$LINK: INCHIKEY FXCZFAOTGUCDBE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016224.txt b/BAFG/MSBNK-BAFG-CSL23111016224.txt index dc4edbf60fe..8f77d04c372 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016224.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016224.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)P(=N[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4)(C5=CC=CC= CH$IUPAC: InChI=1S/C36H30NP2/c1-7-19-31(20-8-1)38(32-21-9-2-10-22-32,33-23-11-3-12-24-33)37-39(34-25-13-4-14-26-34,35-27-15-5-16-28-35)36-29-17-6-18-30-36/h1-30H/q+1 CH$LINK: CAS 21050-13-5 CH$LINK: INCHIKEY FXCZFAOTGUCDBE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016225.txt b/BAFG/MSBNK-BAFG-CSL23111016225.txt index a02fb2dbed0..c5c8f81bd21 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016225.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016225.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)P(=N[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4)(C5=CC=CC= CH$IUPAC: InChI=1S/C36H30NP2/c1-7-19-31(20-8-1)38(32-21-9-2-10-22-32,33-23-11-3-12-24-33)37-39(34-25-13-4-14-26-34,35-27-15-5-16-28-35)36-29-17-6-18-30-36/h1-30H/q+1 CH$LINK: CAS 21050-13-5 CH$LINK: INCHIKEY FXCZFAOTGUCDBE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016226.txt b/BAFG/MSBNK-BAFG-CSL23111016226.txt index cc383fcee0f..a9a0007d2de 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016226.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016226.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)P(=N[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4)(C5=CC=CC= CH$IUPAC: InChI=1S/C36H30NP2/c1-7-19-31(20-8-1)38(32-21-9-2-10-22-32,33-23-11-3-12-24-33)37-39(34-25-13-4-14-26-34,35-27-15-5-16-28-35)36-29-17-6-18-30-36/h1-30H/q+1 CH$LINK: CAS 21050-13-5 CH$LINK: INCHIKEY FXCZFAOTGUCDBE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016227.txt b/BAFG/MSBNK-BAFG-CSL23111016227.txt index 4fc471eb32f..b43538f1eae 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016227.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016227.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)P(=N[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4)(C5=CC=CC= CH$IUPAC: InChI=1S/C36H30NP2/c1-7-19-31(20-8-1)38(32-21-9-2-10-22-32,33-23-11-3-12-24-33)37-39(34-25-13-4-14-26-34,35-27-15-5-16-28-35)36-29-17-6-18-30-36/h1-30H/q+1 CH$LINK: CAS 21050-13-5 CH$LINK: INCHIKEY FXCZFAOTGUCDBE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016228.txt b/BAFG/MSBNK-BAFG-CSL23111016228.txt index 1aef7b5a8af..1cdd2a8be7f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016228.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016228.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)P(=N[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4)(C5=CC=CC= CH$IUPAC: InChI=1S/C36H30NP2/c1-7-19-31(20-8-1)38(32-21-9-2-10-22-32,33-23-11-3-12-24-33)37-39(34-25-13-4-14-26-34,35-27-15-5-16-28-35)36-29-17-6-18-30-36/h1-30H/q+1 CH$LINK: CAS 21050-13-5 CH$LINK: INCHIKEY FXCZFAOTGUCDBE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016229.txt b/BAFG/MSBNK-BAFG-CSL23111016229.txt index 857aa9014ac..ae31f295c36 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016229.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016229.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCCCCCC CH$IUPAC: InChI=1S/C38H80N/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39(3,4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h5-38H2,1-4H3/q+1 CH$LINK: CAS 14357-21-2 CH$LINK: INCHIKEY OGQYPPBGSLZBEG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016230.txt b/BAFG/MSBNK-BAFG-CSL23111016230.txt index 32a1b8b4143..e136ff55bd6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016230.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016230.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCCCCCC CH$IUPAC: InChI=1S/C38H80N/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39(3,4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h5-38H2,1-4H3/q+1 CH$LINK: CAS 14357-21-2 CH$LINK: INCHIKEY OGQYPPBGSLZBEG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016231.txt b/BAFG/MSBNK-BAFG-CSL23111016231.txt index 64a694192ff..f472eea7f2d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016231.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016231.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCCCCCC CH$IUPAC: InChI=1S/C38H80N/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39(3,4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h5-38H2,1-4H3/q+1 CH$LINK: CAS 14357-21-2 CH$LINK: INCHIKEY OGQYPPBGSLZBEG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016232.txt b/BAFG/MSBNK-BAFG-CSL23111016232.txt index 2b487600e70..03cd04b2eb4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016232.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016232.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCCCCCC CH$IUPAC: InChI=1S/C38H80N/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39(3,4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h5-38H2,1-4H3/q+1 CH$LINK: CAS 14357-21-2 CH$LINK: INCHIKEY OGQYPPBGSLZBEG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016233.txt b/BAFG/MSBNK-BAFG-CSL23111016233.txt index facae95188b..6c4da1fea0e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016233.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016233.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCCCCCC CH$IUPAC: InChI=1S/C38H80N/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39(3,4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h5-38H2,1-4H3/q+1 CH$LINK: CAS 14357-21-2 CH$LINK: INCHIKEY OGQYPPBGSLZBEG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016234.txt b/BAFG/MSBNK-BAFG-CSL23111016234.txt index 44f3c4ba902..4efcb2d585f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016234.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016234.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCCCCCC CH$IUPAC: InChI=1S/C38H80N/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39(3,4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h5-38H2,1-4H3/q+1 CH$LINK: CAS 14357-21-2 CH$LINK: INCHIKEY OGQYPPBGSLZBEG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016235.txt b/BAFG/MSBNK-BAFG-CSL23111016235.txt index e1921930cc8..0903d6ea429 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016235.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016235.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCCCCCC CH$IUPAC: InChI=1S/C38H80N/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39(3,4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h5-38H2,1-4H3/q+1 CH$LINK: CAS 14357-21-2 CH$LINK: INCHIKEY OGQYPPBGSLZBEG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016236.txt b/BAFG/MSBNK-BAFG-CSL23111016236.txt index 6ced72c6e4a..5172acc3148 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016236.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016236.txt @@ -15,6 +15,7 @@ CH$SMILES: C[N+](C)(C)CC1CO1 CH$IUPAC: InChI=1S/C6H14NO/c1-7(2,3)4-6-5-8-6/h6H,4-5H2,1-3H3/q+1 CH$LINK: CAS 45633-15-6 CH$LINK: INCHIKEY LRQFRDLKOBFOSG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016237.txt b/BAFG/MSBNK-BAFG-CSL23111016237.txt index 10f656e270a..3a9040e9c60 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016237.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016237.txt @@ -15,6 +15,7 @@ CH$SMILES: C[N+](C)(C)CC1CO1 CH$IUPAC: InChI=1S/C6H14NO/c1-7(2,3)4-6-5-8-6/h6H,4-5H2,1-3H3/q+1 CH$LINK: CAS 45633-15-6 CH$LINK: INCHIKEY LRQFRDLKOBFOSG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016238.txt b/BAFG/MSBNK-BAFG-CSL23111016238.txt index f79b2aa69ab..ab5da75a1e1 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016238.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016238.txt @@ -15,6 +15,7 @@ CH$SMILES: C[N+](C)(C)CC1CO1 CH$IUPAC: InChI=1S/C6H14NO/c1-7(2,3)4-6-5-8-6/h6H,4-5H2,1-3H3/q+1 CH$LINK: CAS 45633-15-6 CH$LINK: INCHIKEY LRQFRDLKOBFOSG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016239.txt b/BAFG/MSBNK-BAFG-CSL23111016239.txt index c501d7222b7..b28b7d8e137 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016239.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016239.txt @@ -15,6 +15,7 @@ CH$SMILES: C[N+](C)(C)CC1CO1 CH$IUPAC: InChI=1S/C6H14NO/c1-7(2,3)4-6-5-8-6/h6H,4-5H2,1-3H3/q+1 CH$LINK: CAS 45633-15-6 CH$LINK: INCHIKEY LRQFRDLKOBFOSG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016240.txt b/BAFG/MSBNK-BAFG-CSL23111016240.txt index deda6c48cba..0479f3a05f9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016240.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016240.txt @@ -15,6 +15,7 @@ CH$SMILES: C[N+](C)(C)CC1CO1 CH$IUPAC: InChI=1S/C6H14NO/c1-7(2,3)4-6-5-8-6/h6H,4-5H2,1-3H3/q+1 CH$LINK: CAS 45633-15-6 CH$LINK: INCHIKEY LRQFRDLKOBFOSG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016241.txt b/BAFG/MSBNK-BAFG-CSL23111016241.txt index 9b68955d3e2..54eb4eeb886 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016241.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016241.txt @@ -15,6 +15,7 @@ CH$SMILES: C[N+](C)(C)CC1CO1 CH$IUPAC: InChI=1S/C6H14NO/c1-7(2,3)4-6-5-8-6/h6H,4-5H2,1-3H3/q+1 CH$LINK: CAS 45633-15-6 CH$LINK: INCHIKEY LRQFRDLKOBFOSG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016242.txt b/BAFG/MSBNK-BAFG-CSL23111016242.txt index 7298f864600..92771ad4e07 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016242.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016242.txt @@ -15,6 +15,7 @@ CH$SMILES: C[N+](C)(C)CC1CO1 CH$IUPAC: InChI=1S/C6H14NO/c1-7(2,3)4-6-5-8-6/h6H,4-5H2,1-3H3/q+1 CH$LINK: CAS 45633-15-6 CH$LINK: INCHIKEY LRQFRDLKOBFOSG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016243.txt b/BAFG/MSBNK-BAFG-CSL23111016243.txt index a57092fcbb2..91bb4db15f2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016243.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016243.txt @@ -15,6 +15,7 @@ CH$SMILES: C[N+](C)(C)CC1CO1 CH$IUPAC: InChI=1S/C6H14NO/c1-7(2,3)4-6-5-8-6/h6H,4-5H2,1-3H3/q+1 CH$LINK: CAS 45633-15-6 CH$LINK: INCHIKEY LRQFRDLKOBFOSG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016244.txt b/BAFG/MSBNK-BAFG-CSL23111016244.txt index c2f93476ec1..2f1af04b46a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016244.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016244.txt @@ -15,6 +15,7 @@ CH$SMILES: C[N+](C)(C)CC1CO1 CH$IUPAC: InChI=1S/C6H14NO/c1-7(2,3)4-6-5-8-6/h6H,4-5H2,1-3H3/q+1 CH$LINK: CAS 45633-15-6 CH$LINK: INCHIKEY LRQFRDLKOBFOSG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016245.txt b/BAFG/MSBNK-BAFG-CSL23111016245.txt index 5648e325b4e..5a7a55a7e9f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016245.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016245.txt @@ -15,6 +15,7 @@ CH$SMILES: C[N+](C)(C)CC1CO1 CH$IUPAC: InChI=1S/C6H14NO/c1-7(2,3)4-6-5-8-6/h6H,4-5H2,1-3H3/q+1 CH$LINK: CAS 45633-15-6 CH$LINK: INCHIKEY LRQFRDLKOBFOSG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016246.txt b/BAFG/MSBNK-BAFG-CSL23111016246.txt index a3885a4524c..a0ecaef3b9a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016246.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016246.txt @@ -15,6 +15,7 @@ CH$SMILES: C[N+](C)(C)CC1CO1 CH$IUPAC: InChI=1S/C6H14NO/c1-7(2,3)4-6-5-8-6/h6H,4-5H2,1-3H3/q+1 CH$LINK: CAS 45633-15-6 CH$LINK: INCHIKEY LRQFRDLKOBFOSG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016247.txt b/BAFG/MSBNK-BAFG-CSL23111016247.txt index 8114d91e838..7b7390168c8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016247.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016247.txt @@ -15,6 +15,7 @@ CH$SMILES: C[N+](C)(C)CC1CO1 CH$IUPAC: InChI=1S/C6H14NO/c1-7(2,3)4-6-5-8-6/h6H,4-5H2,1-3H3/q+1 CH$LINK: CAS 45633-15-6 CH$LINK: INCHIKEY LRQFRDLKOBFOSG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016248.txt b/BAFG/MSBNK-BAFG-CSL23111016248.txt index 97097e95304..c890bcadc48 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016248.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016248.txt @@ -15,6 +15,7 @@ CH$SMILES: C[N+](C)(C)CC1CO1 CH$IUPAC: InChI=1S/C6H14NO/c1-7(2,3)4-6-5-8-6/h6H,4-5H2,1-3H3/q+1 CH$LINK: CAS 45633-15-6 CH$LINK: INCHIKEY LRQFRDLKOBFOSG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016249.txt b/BAFG/MSBNK-BAFG-CSL23111016249.txt index cf9482bc8c2..209f620f426 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016249.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016249.txt @@ -15,6 +15,7 @@ CH$SMILES: C[N+](C)(C)CC1CO1 CH$IUPAC: InChI=1S/C6H14NO/c1-7(2,3)4-6-5-8-6/h6H,4-5H2,1-3H3/q+1 CH$LINK: CAS 45633-15-6 CH$LINK: INCHIKEY LRQFRDLKOBFOSG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016250.txt b/BAFG/MSBNK-BAFG-CSL23111016250.txt index 7314d461db2..71ab668065f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016250.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016250.txt @@ -15,6 +15,7 @@ CH$SMILES: C[N+](C)(C)CC1CO1 CH$IUPAC: InChI=1S/C6H14NO/c1-7(2,3)4-6-5-8-6/h6H,4-5H2,1-3H3/q+1 CH$LINK: CAS 45633-15-6 CH$LINK: INCHIKEY LRQFRDLKOBFOSG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016251.txt b/BAFG/MSBNK-BAFG-CSL23111016251.txt index 763072bebca..16b2b937a8c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016251.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016251.txt @@ -15,6 +15,7 @@ CH$SMILES: C[N+](C)(C)CC1CO1 CH$IUPAC: InChI=1S/C6H14NO/c1-7(2,3)4-6-5-8-6/h6H,4-5H2,1-3H3/q+1 CH$LINK: CAS 45633-15-6 CH$LINK: INCHIKEY LRQFRDLKOBFOSG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016252.txt b/BAFG/MSBNK-BAFG-CSL23111016252.txt index 4f03c7e6db0..ccf6294b150 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016252.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016252.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN1C=C[N+](=C1)C CH$IUPAC: InChI=1S/C6H11N2/c1-3-8-5-4-7(2)6-8/h4-6H,3H2,1-2H3/q+1 CH$LINK: CAS 65039-03-4 CH$LINK: INCHIKEY NJMWOUFKYKNWDW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000078; Organic compounds; Organoheterocyclic compounds; Azoles; Imidazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016253.txt b/BAFG/MSBNK-BAFG-CSL23111016253.txt index c617fa6e8ce..1952c5f96ac 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016253.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016253.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN1C=C[N+](=C1)C CH$IUPAC: InChI=1S/C6H11N2/c1-3-8-5-4-7(2)6-8/h4-6H,3H2,1-2H3/q+1 CH$LINK: CAS 65039-03-4 CH$LINK: INCHIKEY NJMWOUFKYKNWDW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000078; Organic compounds; Organoheterocyclic compounds; Azoles; Imidazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016254.txt b/BAFG/MSBNK-BAFG-CSL23111016254.txt index 6715bd64bea..8890b5fea79 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016254.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016254.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN1C=C[N+](=C1)C CH$IUPAC: InChI=1S/C6H11N2/c1-3-8-5-4-7(2)6-8/h4-6H,3H2,1-2H3/q+1 CH$LINK: CAS 65039-03-4 CH$LINK: INCHIKEY NJMWOUFKYKNWDW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000078; Organic compounds; Organoheterocyclic compounds; Azoles; Imidazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016255.txt b/BAFG/MSBNK-BAFG-CSL23111016255.txt index 90b4a207207..bbc6bf8e460 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016255.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016255.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN1C=C[N+](=C1)C CH$IUPAC: InChI=1S/C6H11N2/c1-3-8-5-4-7(2)6-8/h4-6H,3H2,1-2H3/q+1 CH$LINK: CAS 65039-03-4 CH$LINK: INCHIKEY NJMWOUFKYKNWDW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000078; Organic compounds; Organoheterocyclic compounds; Azoles; Imidazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016256.txt b/BAFG/MSBNK-BAFG-CSL23111016256.txt index fafef0d934e..f7c8f28802d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016256.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016256.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN1C=C[N+](=C1)C CH$IUPAC: InChI=1S/C6H11N2/c1-3-8-5-4-7(2)6-8/h4-6H,3H2,1-2H3/q+1 CH$LINK: CAS 65039-03-4 CH$LINK: INCHIKEY NJMWOUFKYKNWDW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000078; Organic compounds; Organoheterocyclic compounds; Azoles; Imidazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016257.txt b/BAFG/MSBNK-BAFG-CSL23111016257.txt index 4e262cf7e4e..57c1b43dd31 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016257.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016257.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN1C=C[N+](=C1)C CH$IUPAC: InChI=1S/C6H11N2/c1-3-8-5-4-7(2)6-8/h4-6H,3H2,1-2H3/q+1 CH$LINK: CAS 65039-03-4 CH$LINK: INCHIKEY NJMWOUFKYKNWDW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000078; Organic compounds; Organoheterocyclic compounds; Azoles; Imidazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016258.txt b/BAFG/MSBNK-BAFG-CSL23111016258.txt index 290a24383b1..7b18bf9f189 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016258.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016258.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN1C=C[N+](=C1)C CH$IUPAC: InChI=1S/C6H11N2/c1-3-8-5-4-7(2)6-8/h4-6H,3H2,1-2H3/q+1 CH$LINK: CAS 65039-03-4 CH$LINK: INCHIKEY NJMWOUFKYKNWDW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000078; Organic compounds; Organoheterocyclic compounds; Azoles; Imidazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016259.txt b/BAFG/MSBNK-BAFG-CSL23111016259.txt index a0d9ba28c20..1478728faf1 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016259.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016259.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN1C=C[N+](=C1)C CH$IUPAC: InChI=1S/C6H11N2/c1-3-8-5-4-7(2)6-8/h4-6H,3H2,1-2H3/q+1 CH$LINK: CAS 65039-03-4 CH$LINK: INCHIKEY NJMWOUFKYKNWDW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000078; Organic compounds; Organoheterocyclic compounds; Azoles; Imidazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016260.txt b/BAFG/MSBNK-BAFG-CSL23111016260.txt index 8f14b7c645d..d5d6eeb3fdb 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016260.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016260.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN1C=C[N+](=C1)C CH$IUPAC: InChI=1S/C6H11N2/c1-3-8-5-4-7(2)6-8/h4-6H,3H2,1-2H3/q+1 CH$LINK: CAS 65039-03-4 CH$LINK: INCHIKEY NJMWOUFKYKNWDW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000078; Organic compounds; Organoheterocyclic compounds; Azoles; Imidazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016261.txt b/BAFG/MSBNK-BAFG-CSL23111016261.txt index f660d5647b7..5e2da6af3d0 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016261.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016261.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(C)C(=O)OC1CC(C=C2C1C(C(C=C2)C)CCC(CC(CC(=O)O)O)O)O CH$IUPAC: InChI=1S/C23H36O7/c1-4-13(2)23(29)30-20-11-17(25)9-15-6-5-14(3)19(22(15)20)8-7-16(24)10-18(26)12-21(27)28/h5-6,9,13-14,16-20,22,24-26H,4,7-8,10-12H2,1-3H3,(H,27,28) CH$LINK: CAS 81093-37-0 CH$LINK: INCHIKEY TUZYXOIXSAXUGO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000299; Organic compounds; Organic acids and derivatives; Hydroxy acids and derivatives; Medium-chain hydroxy acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016262.txt b/BAFG/MSBNK-BAFG-CSL23111016262.txt index b3d69f5563b..855fa430d06 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016262.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016262.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(C)C(=O)OC1CC(C=C2C1C(C(C=C2)C)CCC(CC(CC(=O)O)O)O)O CH$IUPAC: InChI=1S/C23H36O7/c1-4-13(2)23(29)30-20-11-17(25)9-15-6-5-14(3)19(22(15)20)8-7-16(24)10-18(26)12-21(27)28/h5-6,9,13-14,16-20,22,24-26H,4,7-8,10-12H2,1-3H3,(H,27,28) CH$LINK: CAS 81093-37-0 CH$LINK: INCHIKEY TUZYXOIXSAXUGO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000299; Organic compounds; Organic acids and derivatives; Hydroxy acids and derivatives; Medium-chain hydroxy acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016263.txt b/BAFG/MSBNK-BAFG-CSL23111016263.txt index 82533cc1902..e61b8cb3458 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016263.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016263.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(C)C(=O)OC1CC(C=C2C1C(C(C=C2)C)CCC(CC(CC(=O)O)O)O)O CH$IUPAC: InChI=1S/C23H36O7/c1-4-13(2)23(29)30-20-11-17(25)9-15-6-5-14(3)19(22(15)20)8-7-16(24)10-18(26)12-21(27)28/h5-6,9,13-14,16-20,22,24-26H,4,7-8,10-12H2,1-3H3,(H,27,28) CH$LINK: CAS 81093-37-0 CH$LINK: INCHIKEY TUZYXOIXSAXUGO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000299; Organic compounds; Organic acids and derivatives; Hydroxy acids and derivatives; Medium-chain hydroxy acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016264.txt b/BAFG/MSBNK-BAFG-CSL23111016264.txt index 4053893101a..ec2ea759e9f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016264.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016264.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(C)C(=O)OC1CC(C=C2C1C(C(C=C2)C)CCC(CC(CC(=O)O)O)O)O CH$IUPAC: InChI=1S/C23H36O7/c1-4-13(2)23(29)30-20-11-17(25)9-15-6-5-14(3)19(22(15)20)8-7-16(24)10-18(26)12-21(27)28/h5-6,9,13-14,16-20,22,24-26H,4,7-8,10-12H2,1-3H3,(H,27,28) CH$LINK: CAS 81093-37-0 CH$LINK: INCHIKEY TUZYXOIXSAXUGO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000299; Organic compounds; Organic acids and derivatives; Hydroxy acids and derivatives; Medium-chain hydroxy acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016265.txt b/BAFG/MSBNK-BAFG-CSL23111016265.txt index 23deb6a8318..42c1d164e5c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016265.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016265.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(C)C(=O)OC1CC(C=C2C1C(C(C=C2)C)CCC(CC(CC(=O)O)O)O)O CH$IUPAC: InChI=1S/C23H36O7/c1-4-13(2)23(29)30-20-11-17(25)9-15-6-5-14(3)19(22(15)20)8-7-16(24)10-18(26)12-21(27)28/h5-6,9,13-14,16-20,22,24-26H,4,7-8,10-12H2,1-3H3,(H,27,28) CH$LINK: CAS 81093-37-0 CH$LINK: INCHIKEY TUZYXOIXSAXUGO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000299; Organic compounds; Organic acids and derivatives; Hydroxy acids and derivatives; Medium-chain hydroxy acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016266.txt b/BAFG/MSBNK-BAFG-CSL23111016266.txt index d3f1cebf758..e51c0f7751d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016266.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016266.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C=NOC(=O)NC)SC CH$IUPAC: InChI=1S/C7H14N2O2S/c1-7(2,12-4)5-9-11-6(10)8-3/h5H,1-4H3,(H,8,10) CH$LINK: CAS 116-06-3 CH$LINK: INCHIKEY QGLZXHRNAYXIBU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002285; Organic compounds; Organic acids and derivatives; Carboximidic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016267.txt b/BAFG/MSBNK-BAFG-CSL23111016267.txt index a0d4f84e6bf..aa33f594c2d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016267.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016267.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C=NOC(=O)NC)SC CH$IUPAC: InChI=1S/C7H14N2O2S/c1-7(2,12-4)5-9-11-6(10)8-3/h5H,1-4H3,(H,8,10) CH$LINK: CAS 116-06-3 CH$LINK: INCHIKEY QGLZXHRNAYXIBU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002285; Organic compounds; Organic acids and derivatives; Carboximidic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016268.txt b/BAFG/MSBNK-BAFG-CSL23111016268.txt index 86f00de3b10..c5dc059cfc4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016268.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016268.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C=NOC(=O)NC)SC CH$IUPAC: InChI=1S/C7H14N2O2S/c1-7(2,12-4)5-9-11-6(10)8-3/h5H,1-4H3,(H,8,10) CH$LINK: CAS 116-06-3 CH$LINK: INCHIKEY QGLZXHRNAYXIBU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002285; Organic compounds; Organic acids and derivatives; Carboximidic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016269.txt b/BAFG/MSBNK-BAFG-CSL23111016269.txt index f417f5833f9..27cf0ab3508 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016269.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016269.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C=NOC(=O)NC)SC CH$IUPAC: InChI=1S/C7H14N2O2S/c1-7(2,12-4)5-9-11-6(10)8-3/h5H,1-4H3,(H,8,10) CH$LINK: CAS 116-06-3 CH$LINK: INCHIKEY QGLZXHRNAYXIBU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002285; Organic compounds; Organic acids and derivatives; Carboximidic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016270.txt b/BAFG/MSBNK-BAFG-CSL23111016270.txt index 4a9694fac26..12ed7295046 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016270.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016270.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C=NOC(=O)NC)SC CH$IUPAC: InChI=1S/C7H14N2O2S/c1-7(2,12-4)5-9-11-6(10)8-3/h5H,1-4H3,(H,8,10) CH$LINK: CAS 116-06-3 CH$LINK: INCHIKEY QGLZXHRNAYXIBU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002285; Organic compounds; Organic acids and derivatives; Carboximidic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016271.txt b/BAFG/MSBNK-BAFG-CSL23111016271.txt index 746180d707e..053e730492f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016271.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016271.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C=NOC(=O)NC)SC CH$IUPAC: InChI=1S/C7H14N2O2S/c1-7(2,12-4)5-9-11-6(10)8-3/h5H,1-4H3,(H,8,10) CH$LINK: CAS 116-06-3 CH$LINK: INCHIKEY QGLZXHRNAYXIBU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002285; Organic compounds; Organic acids and derivatives; Carboximidic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016272.txt b/BAFG/MSBNK-BAFG-CSL23111016272.txt index aa19fdeccf4..25a81a8743a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016272.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016272.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C=NOC(=O)NC)SC CH$IUPAC: InChI=1S/C7H14N2O2S/c1-7(2,12-4)5-9-11-6(10)8-3/h5H,1-4H3,(H,8,10) CH$LINK: CAS 116-06-3 CH$LINK: INCHIKEY QGLZXHRNAYXIBU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002285; Organic compounds; Organic acids and derivatives; Carboximidic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016273.txt b/BAFG/MSBNK-BAFG-CSL23111016273.txt index 98d5a43ddc5..aeb636bab2c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016273.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016273.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C=NOC(=O)NC)SC CH$IUPAC: InChI=1S/C7H14N2O2S/c1-7(2,12-4)5-9-11-6(10)8-3/h5H,1-4H3,(H,8,10) CH$LINK: CAS 116-06-3 CH$LINK: INCHIKEY QGLZXHRNAYXIBU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002285; Organic compounds; Organic acids and derivatives; Carboximidic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016274.txt b/BAFG/MSBNK-BAFG-CSL23111016274.txt index 870a206863a..d0f62ada973 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016274.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016274.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C=NOC(=O)NC)SC CH$IUPAC: InChI=1S/C7H14N2O2S/c1-7(2,12-4)5-9-11-6(10)8-3/h5H,1-4H3,(H,8,10) CH$LINK: CAS 116-06-3 CH$LINK: INCHIKEY QGLZXHRNAYXIBU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002285; Organic compounds; Organic acids and derivatives; Carboximidic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016275.txt b/BAFG/MSBNK-BAFG-CSL23111016275.txt index 0e2ffac0cdf..792f9ab9f8c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016275.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016275.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C=NOC(=O)NC)SC CH$IUPAC: InChI=1S/C7H14N2O2S/c1-7(2,12-4)5-9-11-6(10)8-3/h5H,1-4H3,(H,8,10) CH$LINK: CAS 116-06-3 CH$LINK: INCHIKEY QGLZXHRNAYXIBU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002285; Organic compounds; Organic acids and derivatives; Carboximidic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016276.txt b/BAFG/MSBNK-BAFG-CSL23111016276.txt index 405b5427c0f..b91ba98a294 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016276.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016276.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C=NOC(=O)NC)SC CH$IUPAC: InChI=1S/C7H14N2O2S/c1-7(2,12-4)5-9-11-6(10)8-3/h5H,1-4H3,(H,8,10) CH$LINK: CAS 116-06-3 CH$LINK: INCHIKEY QGLZXHRNAYXIBU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002285; Organic compounds; Organic acids and derivatives; Carboximidic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016277.txt b/BAFG/MSBNK-BAFG-CSL23111016277.txt index 7f7751f23ed..48857298aea 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016277.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016277.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C=NOC(=O)NC)SC CH$IUPAC: InChI=1S/C7H14N2O2S/c1-7(2,12-4)5-9-11-6(10)8-3/h5H,1-4H3,(H,8,10) CH$LINK: CAS 116-06-3 CH$LINK: INCHIKEY QGLZXHRNAYXIBU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002285; Organic compounds; Organic acids and derivatives; Carboximidic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016278.txt b/BAFG/MSBNK-BAFG-CSL23111016278.txt index 5b295f05a70..b7810cb91ac 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016278.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016278.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C=NOC(=O)NC)SC CH$IUPAC: InChI=1S/C7H14N2O2S/c1-7(2,12-4)5-9-11-6(10)8-3/h5H,1-4H3,(H,8,10) CH$LINK: CAS 116-06-3 CH$LINK: INCHIKEY QGLZXHRNAYXIBU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002285; Organic compounds; Organic acids and derivatives; Carboximidic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016279.txt b/BAFG/MSBNK-BAFG-CSL23111016279.txt index cdeb6a7606c..40384c9b928 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016279.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016279.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C=NOC(=O)NC)SC CH$IUPAC: InChI=1S/C7H14N2O2S/c1-7(2,12-4)5-9-11-6(10)8-3/h5H,1-4H3,(H,8,10) CH$LINK: CAS 116-06-3 CH$LINK: INCHIKEY QGLZXHRNAYXIBU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002285; Organic compounds; Organic acids and derivatives; Carboximidic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016280.txt b/BAFG/MSBNK-BAFG-CSL23111016280.txt index a86c7e3558c..49fa0129aac 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016280.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016280.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C=NOC(=O)NC)SC CH$IUPAC: InChI=1S/C7H14N2O2S/c1-7(2,12-4)5-9-11-6(10)8-3/h5H,1-4H3,(H,8,10) CH$LINK: CAS 116-06-3 CH$LINK: INCHIKEY QGLZXHRNAYXIBU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002285; Organic compounds; Organic acids and derivatives; Carboximidic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016281.txt b/BAFG/MSBNK-BAFG-CSL23111016281.txt index de319a911fb..2a1bf88f173 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016281.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016281.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C=NOC(=O)NC)SC CH$IUPAC: InChI=1S/C7H14N2O2S/c1-7(2,12-4)5-9-11-6(10)8-3/h5H,1-4H3,(H,8,10) CH$LINK: CAS 116-06-3 CH$LINK: INCHIKEY QGLZXHRNAYXIBU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002285; Organic compounds; Organic acids and derivatives; Carboximidic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016282.txt b/BAFG/MSBNK-BAFG-CSL23111016282.txt index dd5f093d47a..1bf06c05979 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016282.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016282.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@@H](C(=O)N1CCC[C@H]1C(=O)O)N[C@@H](CCC2=CC=CC=C2)C(=O)O CH$IUPAC: InChI=1S/C18H24N2O5/c1-12(16(21)20-11-5-8-15(20)18(24)25)19-14(17(22)23)10-9-13-6-3-2-4-7-13/h2-4,6-7,12,14-15,19H,5,8-11H2,1H3,(H,22,23)(H,24,25)/t12-,14-,15-/m0/s1 CH$LINK: CAS 76420-72-9 CH$LINK: INCHIKEY LZFZMUMEGBBDTC-QEJZJMRPSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016283.txt b/BAFG/MSBNK-BAFG-CSL23111016283.txt index 544e12711e9..48b005cb4b1 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016283.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016283.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@@H](C(=O)N1CCC[C@H]1C(=O)O)N[C@@H](CCC2=CC=CC=C2)C(=O)O CH$IUPAC: InChI=1S/C18H24N2O5/c1-12(16(21)20-11-5-8-15(20)18(24)25)19-14(17(22)23)10-9-13-6-3-2-4-7-13/h2-4,6-7,12,14-15,19H,5,8-11H2,1H3,(H,22,23)(H,24,25)/t12-,14-,15-/m0/s1 CH$LINK: CAS 76420-72-9 CH$LINK: INCHIKEY LZFZMUMEGBBDTC-QEJZJMRPSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016284.txt b/BAFG/MSBNK-BAFG-CSL23111016284.txt index 7a5e9dacec1..07deda83b41 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016284.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016284.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@@H](C(=O)N1CCC[C@H]1C(=O)O)N[C@@H](CCC2=CC=CC=C2)C(=O)O CH$IUPAC: InChI=1S/C18H24N2O5/c1-12(16(21)20-11-5-8-15(20)18(24)25)19-14(17(22)23)10-9-13-6-3-2-4-7-13/h2-4,6-7,12,14-15,19H,5,8-11H2,1H3,(H,22,23)(H,24,25)/t12-,14-,15-/m0/s1 CH$LINK: CAS 76420-72-9 CH$LINK: INCHIKEY LZFZMUMEGBBDTC-QEJZJMRPSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016285.txt b/BAFG/MSBNK-BAFG-CSL23111016285.txt index c88454adaa8..c11aa3b1dbc 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016285.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016285.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@@H](C(=O)N1CCC[C@H]1C(=O)O)N[C@@H](CCC2=CC=CC=C2)C(=O)O CH$IUPAC: InChI=1S/C18H24N2O5/c1-12(16(21)20-11-5-8-15(20)18(24)25)19-14(17(22)23)10-9-13-6-3-2-4-7-13/h2-4,6-7,12,14-15,19H,5,8-11H2,1H3,(H,22,23)(H,24,25)/t12-,14-,15-/m0/s1 CH$LINK: CAS 76420-72-9 CH$LINK: INCHIKEY LZFZMUMEGBBDTC-QEJZJMRPSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016286.txt b/BAFG/MSBNK-BAFG-CSL23111016286.txt index 9f92a113230..ff6a3667a5f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016286.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016286.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@@H](C(=O)N1CCC[C@H]1C(=O)O)N[C@@H](CCC2=CC=CC=C2)C(=O)O CH$IUPAC: InChI=1S/C18H24N2O5/c1-12(16(21)20-11-5-8-15(20)18(24)25)19-14(17(22)23)10-9-13-6-3-2-4-7-13/h2-4,6-7,12,14-15,19H,5,8-11H2,1H3,(H,22,23)(H,24,25)/t12-,14-,15-/m0/s1 CH$LINK: CAS 76420-72-9 CH$LINK: INCHIKEY LZFZMUMEGBBDTC-QEJZJMRPSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016287.txt b/BAFG/MSBNK-BAFG-CSL23111016287.txt index 424e2f486c4..6e8ee4f9953 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016287.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016287.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@@H](C(=O)N1CCC[C@H]1C(=O)O)N[C@@H](CCC2=CC=CC=C2)C(=O)O CH$IUPAC: InChI=1S/C18H24N2O5/c1-12(16(21)20-11-5-8-15(20)18(24)25)19-14(17(22)23)10-9-13-6-3-2-4-7-13/h2-4,6-7,12,14-15,19H,5,8-11H2,1H3,(H,22,23)(H,24,25)/t12-,14-,15-/m0/s1 CH$LINK: CAS 76420-72-9 CH$LINK: INCHIKEY LZFZMUMEGBBDTC-QEJZJMRPSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016288.txt b/BAFG/MSBNK-BAFG-CSL23111016288.txt index b9b443b2c75..56e2efe54c9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016288.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016288.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@@H](C(=O)N1CCC[C@H]1C(=O)O)N[C@@H](CCC2=CC=CC=C2)C(=O)O CH$IUPAC: InChI=1S/C18H24N2O5/c1-12(16(21)20-11-5-8-15(20)18(24)25)19-14(17(22)23)10-9-13-6-3-2-4-7-13/h2-4,6-7,12,14-15,19H,5,8-11H2,1H3,(H,22,23)(H,24,25)/t12-,14-,15-/m0/s1 CH$LINK: CAS 76420-72-9 CH$LINK: INCHIKEY LZFZMUMEGBBDTC-QEJZJMRPSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016289.txt b/BAFG/MSBNK-BAFG-CSL23111016289.txt index 5615c89bb54..12522665a86 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016289.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016289.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@@H](C(=O)N1CCC[C@H]1C(=O)O)N[C@@H](CCC2=CC=CC=C2)C(=O)O CH$IUPAC: InChI=1S/C18H24N2O5/c1-12(16(21)20-11-5-8-15(20)18(24)25)19-14(17(22)23)10-9-13-6-3-2-4-7-13/h2-4,6-7,12,14-15,19H,5,8-11H2,1H3,(H,22,23)(H,24,25)/t12-,14-,15-/m0/s1 CH$LINK: CAS 76420-72-9 CH$LINK: INCHIKEY LZFZMUMEGBBDTC-QEJZJMRPSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016290.txt b/BAFG/MSBNK-BAFG-CSL23111016290.txt index 2e3047b0acd..14ba174d817 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016290.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016290.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@@H](C(=O)N1CCC[C@H]1C(=O)O)N[C@@H](CCC2=CC=CC=C2)C(=O)O CH$IUPAC: InChI=1S/C18H24N2O5/c1-12(16(21)20-11-5-8-15(20)18(24)25)19-14(17(22)23)10-9-13-6-3-2-4-7-13/h2-4,6-7,12,14-15,19H,5,8-11H2,1H3,(H,22,23)(H,24,25)/t12-,14-,15-/m0/s1 CH$LINK: CAS 76420-72-9 CH$LINK: INCHIKEY LZFZMUMEGBBDTC-QEJZJMRPSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016291.txt b/BAFG/MSBNK-BAFG-CSL23111016291.txt index 11f5f8a817c..536bf356f5c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016291.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016291.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@@H](C(=O)N1CCC[C@H]1C(=O)O)N[C@@H](CCC2=CC=CC=C2)C(=O)O CH$IUPAC: InChI=1S/C18H24N2O5/c1-12(16(21)20-11-5-8-15(20)18(24)25)19-14(17(22)23)10-9-13-6-3-2-4-7-13/h2-4,6-7,12,14-15,19H,5,8-11H2,1H3,(H,22,23)(H,24,25)/t12-,14-,15-/m0/s1 CH$LINK: CAS 76420-72-9 CH$LINK: INCHIKEY LZFZMUMEGBBDTC-QEJZJMRPSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016292.txt b/BAFG/MSBNK-BAFG-CSL23111016292.txt index 95726b279b2..3c4fe92349b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016292.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016292.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@@H](C(=O)N1CCC[C@H]1C(=O)O)N[C@@H](CCC2=CC=CC=C2)C(=O)O CH$IUPAC: InChI=1S/C18H24N2O5/c1-12(16(21)20-11-5-8-15(20)18(24)25)19-14(17(22)23)10-9-13-6-3-2-4-7-13/h2-4,6-7,12,14-15,19H,5,8-11H2,1H3,(H,22,23)(H,24,25)/t12-,14-,15-/m0/s1 CH$LINK: CAS 76420-72-9 CH$LINK: INCHIKEY LZFZMUMEGBBDTC-QEJZJMRPSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016293.txt b/BAFG/MSBNK-BAFG-CSL23111016293.txt index 76bfc996295..ac3a6174777 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016293.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016293.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@@H](C(=O)N1CCC[C@H]1C(=O)O)N[C@@H](CCC2=CC=CC=C2)C(=O)O CH$IUPAC: InChI=1S/C18H24N2O5/c1-12(16(21)20-11-5-8-15(20)18(24)25)19-14(17(22)23)10-9-13-6-3-2-4-7-13/h2-4,6-7,12,14-15,19H,5,8-11H2,1H3,(H,22,23)(H,24,25)/t12-,14-,15-/m0/s1 CH$LINK: CAS 76420-72-9 CH$LINK: INCHIKEY LZFZMUMEGBBDTC-QEJZJMRPSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016294.txt b/BAFG/MSBNK-BAFG-CSL23111016294.txt index 91b65ce001f..4e3f0dfd0ce 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016294.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016294.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@@H](C(=O)N1CCC[C@H]1C(=O)O)N[C@@H](CCC2=CC=CC=C2)C(=O)O CH$IUPAC: InChI=1S/C18H24N2O5/c1-12(16(21)20-11-5-8-15(20)18(24)25)19-14(17(22)23)10-9-13-6-3-2-4-7-13/h2-4,6-7,12,14-15,19H,5,8-11H2,1H3,(H,22,23)(H,24,25)/t12-,14-,15-/m0/s1 CH$LINK: CAS 76420-72-9 CH$LINK: INCHIKEY LZFZMUMEGBBDTC-QEJZJMRPSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016295.txt b/BAFG/MSBNK-BAFG-CSL23111016295.txt index 347f53a4eb1..e4e999a5176 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016295.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016295.txt @@ -15,6 +15,7 @@ CH$SMILES: C(F)(F)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)F CH$IUPAC: InChI=1S/C2HF6NO4S2/c3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h9H CH$LINK: CAS 82113-65-3 CH$LINK: INCHIKEY ZXMGHDIOOHOAAE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000270; Organic compounds; Organic acids and derivatives; Organic sulfonic acids and derivatives; Organosulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016296.txt b/BAFG/MSBNK-BAFG-CSL23111016296.txt index bd99d8dba9a..27e361ba87d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016296.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016296.txt @@ -15,6 +15,7 @@ CH$SMILES: C(F)(F)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)F CH$IUPAC: InChI=1S/C2HF6NO4S2/c3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h9H CH$LINK: CAS 82113-65-3 CH$LINK: INCHIKEY ZXMGHDIOOHOAAE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000270; Organic compounds; Organic acids and derivatives; Organic sulfonic acids and derivatives; Organosulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016297.txt b/BAFG/MSBNK-BAFG-CSL23111016297.txt index 4a1f7f78ae8..fe257695691 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016297.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016297.txt @@ -15,6 +15,7 @@ CH$SMILES: C(F)(F)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)F CH$IUPAC: InChI=1S/C2HF6NO4S2/c3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h9H CH$LINK: CAS 82113-65-3 CH$LINK: INCHIKEY ZXMGHDIOOHOAAE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000270; Organic compounds; Organic acids and derivatives; Organic sulfonic acids and derivatives; Organosulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016298.txt b/BAFG/MSBNK-BAFG-CSL23111016298.txt index a553e2c4864..95986bd71be 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016298.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016298.txt @@ -15,6 +15,7 @@ CH$SMILES: C(F)(F)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)F CH$IUPAC: InChI=1S/C2HF6NO4S2/c3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h9H CH$LINK: CAS 82113-65-3 CH$LINK: INCHIKEY ZXMGHDIOOHOAAE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000270; Organic compounds; Organic acids and derivatives; Organic sulfonic acids and derivatives; Organosulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016299.txt b/BAFG/MSBNK-BAFG-CSL23111016299.txt index bf358c5efe0..54f3bdabd07 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016299.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016299.txt @@ -15,6 +15,7 @@ CH$SMILES: C(F)(F)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)F CH$IUPAC: InChI=1S/C2HF6NO4S2/c3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h9H CH$LINK: CAS 82113-65-3 CH$LINK: INCHIKEY ZXMGHDIOOHOAAE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000270; Organic compounds; Organic acids and derivatives; Organic sulfonic acids and derivatives; Organosulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016300.txt b/BAFG/MSBNK-BAFG-CSL23111016300.txt index a9d55b076a4..f9101cc1066 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016300.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016300.txt @@ -15,6 +15,7 @@ CH$SMILES: C(F)(F)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)F CH$IUPAC: InChI=1S/C2HF6NO4S2/c3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h9H CH$LINK: CAS 82113-65-3 CH$LINK: INCHIKEY ZXMGHDIOOHOAAE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000270; Organic compounds; Organic acids and derivatives; Organic sulfonic acids and derivatives; Organosulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016301.txt b/BAFG/MSBNK-BAFG-CSL23111016301.txt index b748ab0e5e2..57445ddf773 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016301.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016301.txt @@ -15,6 +15,7 @@ CH$SMILES: C(F)(F)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)F CH$IUPAC: InChI=1S/C2HF6NO4S2/c3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h9H CH$LINK: CAS 82113-65-3 CH$LINK: INCHIKEY ZXMGHDIOOHOAAE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000270; Organic compounds; Organic acids and derivatives; Organic sulfonic acids and derivatives; Organosulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016302.txt b/BAFG/MSBNK-BAFG-CSL23111016302.txt index 509749a3b89..9e2b16ec610 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016302.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016302.txt @@ -15,6 +15,7 @@ CH$SMILES: C(F)(F)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)F CH$IUPAC: InChI=1S/C2HF6NO4S2/c3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h9H CH$LINK: CAS 82113-65-3 CH$LINK: INCHIKEY ZXMGHDIOOHOAAE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000270; Organic compounds; Organic acids and derivatives; Organic sulfonic acids and derivatives; Organosulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016303.txt b/BAFG/MSBNK-BAFG-CSL23111016303.txt index 01bbfbaca34..b6dd7f4754f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016303.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016303.txt @@ -15,6 +15,7 @@ CH$SMILES: C(F)(F)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)F CH$IUPAC: InChI=1S/C2HF6NO4S2/c3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h9H CH$LINK: CAS 82113-65-3 CH$LINK: INCHIKEY ZXMGHDIOOHOAAE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000270; Organic compounds; Organic acids and derivatives; Organic sulfonic acids and derivatives; Organosulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016304.txt b/BAFG/MSBNK-BAFG-CSL23111016304.txt index d485b0df077..c9bb3d0e982 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016304.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016304.txt @@ -15,6 +15,7 @@ CH$SMILES: C(F)(F)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)F CH$IUPAC: InChI=1S/C2HF6NO4S2/c3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h9H CH$LINK: CAS 82113-65-3 CH$LINK: INCHIKEY ZXMGHDIOOHOAAE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000270; Organic compounds; Organic acids and derivatives; Organic sulfonic acids and derivatives; Organosulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016305.txt b/BAFG/MSBNK-BAFG-CSL23111016305.txt index ea8d2644801..d6ea4a3311f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016305.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016305.txt @@ -15,6 +15,7 @@ CH$SMILES: C(F)(F)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)F CH$IUPAC: InChI=1S/C2HF6NO4S2/c3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h9H CH$LINK: CAS 82113-65-3 CH$LINK: INCHIKEY ZXMGHDIOOHOAAE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000270; Organic compounds; Organic acids and derivatives; Organic sulfonic acids and derivatives; Organosulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016306.txt b/BAFG/MSBNK-BAFG-CSL23111016306.txt index 2324a3f2957..2300b7edc7a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016306.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016306.txt @@ -15,6 +15,7 @@ CH$SMILES: C(F)(F)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)F CH$IUPAC: InChI=1S/C2HF6NO4S2/c3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h9H CH$LINK: CAS 82113-65-3 CH$LINK: INCHIKEY ZXMGHDIOOHOAAE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000270; Organic compounds; Organic acids and derivatives; Organic sulfonic acids and derivatives; Organosulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016307.txt b/BAFG/MSBNK-BAFG-CSL23111016307.txt index 1aaee4c8a7c..20618403e22 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016307.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016307.txt @@ -15,6 +15,7 @@ CH$SMILES: C(F)(F)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)F CH$IUPAC: InChI=1S/C2HF6NO4S2/c3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h9H CH$LINK: CAS 82113-65-3 CH$LINK: INCHIKEY ZXMGHDIOOHOAAE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000270; Organic compounds; Organic acids and derivatives; Organic sulfonic acids and derivatives; Organosulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016308.txt b/BAFG/MSBNK-BAFG-CSL23111016308.txt index e7833f0f4d3..2d73f73b344 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016308.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016308.txt @@ -15,6 +15,7 @@ CH$SMILES: C(F)(F)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)F CH$IUPAC: InChI=1S/C2HF6NO4S2/c3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h9H CH$LINK: CAS 82113-65-3 CH$LINK: INCHIKEY ZXMGHDIOOHOAAE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000270; Organic compounds; Organic acids and derivatives; Organic sulfonic acids and derivatives; Organosulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016309.txt b/BAFG/MSBNK-BAFG-CSL23111016309.txt index 7dc38e55b71..c9023000224 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016309.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016309.txt @@ -15,6 +15,7 @@ CH$SMILES: C(F)(F)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)F CH$IUPAC: InChI=1S/C2HF6NO4S2/c3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h9H CH$LINK: CAS 82113-65-3 CH$LINK: INCHIKEY ZXMGHDIOOHOAAE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000270; Organic compounds; Organic acids and derivatives; Organic sulfonic acids and derivatives; Organosulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016310.txt b/BAFG/MSBNK-BAFG-CSL23111016310.txt index 284b140dff3..0b1b7133ee7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016310.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016310.txt @@ -15,6 +15,7 @@ CH$SMILES: C(F)(F)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)F CH$IUPAC: InChI=1S/C2HF6NO4S2/c3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h9H CH$LINK: CAS 82113-65-3 CH$LINK: INCHIKEY ZXMGHDIOOHOAAE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000270; Organic compounds; Organic acids and derivatives; Organic sulfonic acids and derivatives; Organosulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016311.txt b/BAFG/MSBNK-BAFG-CSL23111016311.txt index c9824227bac..30374541dd0 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016311.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016311.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(=CN=C1CSC2=NC3=C(N2)C=C(C=C3)OC)C(=O)O)OC CH$IUPAC: InChI=1S/C17H17N3O4S/c1-9-14(18-7-11(16(21)22)15(9)24-3)8-25-17-19-12-5-4-10(23-2)6-13(12)20-17/h4-7H,8H2,1-3H3,(H,19,20)(H,21,22) CH$LINK: CAS 103877-00-5 CH$LINK: INCHIKEY BNOSHBGSJBEMGC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016312.txt b/BAFG/MSBNK-BAFG-CSL23111016312.txt index 2bb788216fd..81476463004 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016312.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016312.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(=CN=C1CSC2=NC3=C(N2)C=C(C=C3)OC)C(=O)O)OC CH$IUPAC: InChI=1S/C17H17N3O4S/c1-9-14(18-7-11(16(21)22)15(9)24-3)8-25-17-19-12-5-4-10(23-2)6-13(12)20-17/h4-7H,8H2,1-3H3,(H,19,20)(H,21,22) CH$LINK: CAS 103877-00-5 CH$LINK: INCHIKEY BNOSHBGSJBEMGC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016313.txt b/BAFG/MSBNK-BAFG-CSL23111016313.txt index f8c735e982f..bab0af6a0f1 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016313.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016313.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(=CN=C1CSC2=NC3=C(N2)C=C(C=C3)OC)C(=O)O)OC CH$IUPAC: InChI=1S/C17H17N3O4S/c1-9-14(18-7-11(16(21)22)15(9)24-3)8-25-17-19-12-5-4-10(23-2)6-13(12)20-17/h4-7H,8H2,1-3H3,(H,19,20)(H,21,22) CH$LINK: CAS 103877-00-5 CH$LINK: INCHIKEY BNOSHBGSJBEMGC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016314.txt b/BAFG/MSBNK-BAFG-CSL23111016314.txt index d99578ce228..425154c4f66 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016314.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016314.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(=CN=C1CSC2=NC3=C(N2)C=C(C=C3)OC)C(=O)O)OC CH$IUPAC: InChI=1S/C17H17N3O4S/c1-9-14(18-7-11(16(21)22)15(9)24-3)8-25-17-19-12-5-4-10(23-2)6-13(12)20-17/h4-7H,8H2,1-3H3,(H,19,20)(H,21,22) CH$LINK: CAS 103877-00-5 CH$LINK: INCHIKEY BNOSHBGSJBEMGC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016315.txt b/BAFG/MSBNK-BAFG-CSL23111016315.txt index 036c49c1a90..58da40d309a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016315.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016315.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(=CN=C1CSC2=NC3=C(N2)C=C(C=C3)OC)C(=O)O)OC CH$IUPAC: InChI=1S/C17H17N3O4S/c1-9-14(18-7-11(16(21)22)15(9)24-3)8-25-17-19-12-5-4-10(23-2)6-13(12)20-17/h4-7H,8H2,1-3H3,(H,19,20)(H,21,22) CH$LINK: CAS 103877-00-5 CH$LINK: INCHIKEY BNOSHBGSJBEMGC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016316.txt b/BAFG/MSBNK-BAFG-CSL23111016316.txt index dfae5c54426..21d5014b3a0 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016316.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016316.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(=CN=C1CSC2=NC3=C(N2)C=C(C=C3)OC)C(=O)O)OC CH$IUPAC: InChI=1S/C17H17N3O4S/c1-9-14(18-7-11(16(21)22)15(9)24-3)8-25-17-19-12-5-4-10(23-2)6-13(12)20-17/h4-7H,8H2,1-3H3,(H,19,20)(H,21,22) CH$LINK: CAS 103877-00-5 CH$LINK: INCHIKEY BNOSHBGSJBEMGC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016317.txt b/BAFG/MSBNK-BAFG-CSL23111016317.txt index 09165d28c5e..cafe5db34ab 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016317.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016317.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(=CN=C1CSC2=NC3=C(N2)C=C(C=C3)OC)C(=O)O)OC CH$IUPAC: InChI=1S/C17H17N3O4S/c1-9-14(18-7-11(16(21)22)15(9)24-3)8-25-17-19-12-5-4-10(23-2)6-13(12)20-17/h4-7H,8H2,1-3H3,(H,19,20)(H,21,22) CH$LINK: CAS 103877-00-5 CH$LINK: INCHIKEY BNOSHBGSJBEMGC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016318.txt b/BAFG/MSBNK-BAFG-CSL23111016318.txt index 96df77f8675..127f4507f17 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016318.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016318.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(=CN=C1CSC2=NC3=C(N2)C=C(C=C3)OC)C(=O)O)OC CH$IUPAC: InChI=1S/C17H17N3O4S/c1-9-14(18-7-11(16(21)22)15(9)24-3)8-25-17-19-12-5-4-10(23-2)6-13(12)20-17/h4-7H,8H2,1-3H3,(H,19,20)(H,21,22) CH$LINK: CAS 103877-00-5 CH$LINK: INCHIKEY BNOSHBGSJBEMGC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016319.txt b/BAFG/MSBNK-BAFG-CSL23111016319.txt index 786a3c6f696..673708d28c9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016319.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016319.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(=CN=C1CSC2=NC3=C(N2)C=C(C=C3)OC)C(=O)O)OC CH$IUPAC: InChI=1S/C17H17N3O4S/c1-9-14(18-7-11(16(21)22)15(9)24-3)8-25-17-19-12-5-4-10(23-2)6-13(12)20-17/h4-7H,8H2,1-3H3,(H,19,20)(H,21,22) CH$LINK: CAS 103877-00-5 CH$LINK: INCHIKEY BNOSHBGSJBEMGC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016320.txt b/BAFG/MSBNK-BAFG-CSL23111016320.txt index 1de71f49986..be473b3aced 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016320.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016320.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(=CN=C1CSC2=NC3=C(N2)C=C(C=C3)OC)C(=O)O)OC CH$IUPAC: InChI=1S/C17H17N3O4S/c1-9-14(18-7-11(16(21)22)15(9)24-3)8-25-17-19-12-5-4-10(23-2)6-13(12)20-17/h4-7H,8H2,1-3H3,(H,19,20)(H,21,22) CH$LINK: CAS 103877-00-5 CH$LINK: INCHIKEY BNOSHBGSJBEMGC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016321.txt b/BAFG/MSBNK-BAFG-CSL23111016321.txt index 6a331053b5f..c27331eef2c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016321.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016321.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(=CN=C1CSC2=NC3=C(N2)C=C(C=C3)OC)C(=O)O)OC CH$IUPAC: InChI=1S/C17H17N3O4S/c1-9-14(18-7-11(16(21)22)15(9)24-3)8-25-17-19-12-5-4-10(23-2)6-13(12)20-17/h4-7H,8H2,1-3H3,(H,19,20)(H,21,22) CH$LINK: CAS 103877-00-5 CH$LINK: INCHIKEY BNOSHBGSJBEMGC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016322.txt b/BAFG/MSBNK-BAFG-CSL23111016322.txt index 9c42da57a7d..235df6e8edb 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016322.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016322.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(=CN=C1CSC2=NC3=C(N2)C=C(C=C3)OC)C(=O)O)OC CH$IUPAC: InChI=1S/C17H17N3O4S/c1-9-14(18-7-11(16(21)22)15(9)24-3)8-25-17-19-12-5-4-10(23-2)6-13(12)20-17/h4-7H,8H2,1-3H3,(H,19,20)(H,21,22) CH$LINK: CAS 103877-00-5 CH$LINK: INCHIKEY BNOSHBGSJBEMGC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016323.txt b/BAFG/MSBNK-BAFG-CSL23111016323.txt index 6ad53820d10..11533e9873b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016323.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016323.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(=CN=C1CSC2=NC3=C(N2)C=C(C=C3)OC)C(=O)O)OC CH$IUPAC: InChI=1S/C17H17N3O4S/c1-9-14(18-7-11(16(21)22)15(9)24-3)8-25-17-19-12-5-4-10(23-2)6-13(12)20-17/h4-7H,8H2,1-3H3,(H,19,20)(H,21,22) CH$LINK: CAS 103877-00-5 CH$LINK: INCHIKEY BNOSHBGSJBEMGC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016324.txt b/BAFG/MSBNK-BAFG-CSL23111016324.txt index dbafe480ff8..7a9dc409b66 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016324.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016324.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(=CN=C1CSC2=NC3=C(N2)C=C(C=C3)OC)C(=O)O)OC CH$IUPAC: InChI=1S/C17H17N3O4S/c1-9-14(18-7-11(16(21)22)15(9)24-3)8-25-17-19-12-5-4-10(23-2)6-13(12)20-17/h4-7H,8H2,1-3H3,(H,19,20)(H,21,22) CH$LINK: CAS 103877-00-5 CH$LINK: INCHIKEY BNOSHBGSJBEMGC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016325.txt b/BAFG/MSBNK-BAFG-CSL23111016325.txt index b6d9a4f9f29..f4ec0e1bfd4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016325.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016325.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(=CN=C1CSC2=NC3=C(N2)C=C(C=C3)OC)C(=O)O)OC CH$IUPAC: InChI=1S/C17H17N3O4S/c1-9-14(18-7-11(16(21)22)15(9)24-3)8-25-17-19-12-5-4-10(23-2)6-13(12)20-17/h4-7H,8H2,1-3H3,(H,19,20)(H,21,22) CH$LINK: CAS 103877-00-5 CH$LINK: INCHIKEY BNOSHBGSJBEMGC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016326.txt b/BAFG/MSBNK-BAFG-CSL23111016326.txt index 42eafd326ba..63e6a8a9c9e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016326.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016326.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(=CN=C1CSC2=NC3=C(N2)C=C(C=C3)OC)C(=O)O)OC CH$IUPAC: InChI=1S/C17H17N3O4S/c1-9-14(18-7-11(16(21)22)15(9)24-3)8-25-17-19-12-5-4-10(23-2)6-13(12)20-17/h4-7H,8H2,1-3H3,(H,19,20)(H,21,22) CH$LINK: CAS 103877-00-5 CH$LINK: INCHIKEY BNOSHBGSJBEMGC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016327.txt b/BAFG/MSBNK-BAFG-CSL23111016327.txt index c67810c329b..95ffbc967bd 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016327.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016327.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1CC2C(CCC3(C2CCC3(C(=O)C)O)C)C4(C1=CC(=O)CC4)C CH$IUPAC: InChI=1S/C22H32O3/c1-13-11-16-17(20(3)8-5-15(24)12-19(13)20)6-9-21(4)18(16)7-10-22(21,25)14(2)23/h12-13,16-18,25H,5-11H2,1-4H3 CH$LINK: CAS 520-85-4 CH$LINK: INCHIKEY FRQMUZJSZHZSGN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003569; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Pregnane steroids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016328.txt b/BAFG/MSBNK-BAFG-CSL23111016328.txt index ac93d0b1497..f70601e0746 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016328.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016328.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1CC2C(CCC3(C2CCC3(C(=O)C)O)C)C4(C1=CC(=O)CC4)C CH$IUPAC: InChI=1S/C22H32O3/c1-13-11-16-17(20(3)8-5-15(24)12-19(13)20)6-9-21(4)18(16)7-10-22(21,25)14(2)23/h12-13,16-18,25H,5-11H2,1-4H3 CH$LINK: CAS 520-85-4 CH$LINK: INCHIKEY FRQMUZJSZHZSGN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003569; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Pregnane steroids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016329.txt b/BAFG/MSBNK-BAFG-CSL23111016329.txt index 04e842794de..9d8c753906c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016329.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016329.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1CC2C(CCC3(C2CCC3(C(=O)C)O)C)C4(C1=CC(=O)CC4)C CH$IUPAC: InChI=1S/C22H32O3/c1-13-11-16-17(20(3)8-5-15(24)12-19(13)20)6-9-21(4)18(16)7-10-22(21,25)14(2)23/h12-13,16-18,25H,5-11H2,1-4H3 CH$LINK: CAS 520-85-4 CH$LINK: INCHIKEY FRQMUZJSZHZSGN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003569; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Pregnane steroids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016330.txt b/BAFG/MSBNK-BAFG-CSL23111016330.txt index 684d81e3bae..11d0b2a42db 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016330.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016330.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1CC2C(CCC3(C2CCC3(C(=O)C)O)C)C4(C1=CC(=O)CC4)C CH$IUPAC: InChI=1S/C22H32O3/c1-13-11-16-17(20(3)8-5-15(24)12-19(13)20)6-9-21(4)18(16)7-10-22(21,25)14(2)23/h12-13,16-18,25H,5-11H2,1-4H3 CH$LINK: CAS 520-85-4 CH$LINK: INCHIKEY FRQMUZJSZHZSGN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003569; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Pregnane steroids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016331.txt b/BAFG/MSBNK-BAFG-CSL23111016331.txt index c67c31baf93..2de943f7f5f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016331.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016331.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1CC2C(CCC3(C2CCC3(C(=O)C)O)C)C4(C1=CC(=O)CC4)C CH$IUPAC: InChI=1S/C22H32O3/c1-13-11-16-17(20(3)8-5-15(24)12-19(13)20)6-9-21(4)18(16)7-10-22(21,25)14(2)23/h12-13,16-18,25H,5-11H2,1-4H3 CH$LINK: CAS 520-85-4 CH$LINK: INCHIKEY FRQMUZJSZHZSGN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003569; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Pregnane steroids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016332.txt b/BAFG/MSBNK-BAFG-CSL23111016332.txt index db94d0decb5..e08990d9758 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016332.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016332.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1CC2C(CCC3(C2CCC3(C(=O)C)O)C)C4(C1=CC(=O)CC4)C CH$IUPAC: InChI=1S/C22H32O3/c1-13-11-16-17(20(3)8-5-15(24)12-19(13)20)6-9-21(4)18(16)7-10-22(21,25)14(2)23/h12-13,16-18,25H,5-11H2,1-4H3 CH$LINK: CAS 520-85-4 CH$LINK: INCHIKEY FRQMUZJSZHZSGN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003569; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Pregnane steroids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016333.txt b/BAFG/MSBNK-BAFG-CSL23111016333.txt index 7bc799e1eb0..3896a515e7b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016333.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016333.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1CC2C(CCC3(C2CCC3(C(=O)C)O)C)C4(C1=CC(=O)CC4)C CH$IUPAC: InChI=1S/C22H32O3/c1-13-11-16-17(20(3)8-5-15(24)12-19(13)20)6-9-21(4)18(16)7-10-22(21,25)14(2)23/h12-13,16-18,25H,5-11H2,1-4H3 CH$LINK: CAS 520-85-4 CH$LINK: INCHIKEY FRQMUZJSZHZSGN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003569; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Pregnane steroids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016334.txt b/BAFG/MSBNK-BAFG-CSL23111016334.txt index 4f8ebb55408..03eee2aa89e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016334.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016334.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1CC2C(CCC3(C2CCC3(C(=O)C)O)C)C4(C1=CC(=O)CC4)C CH$IUPAC: InChI=1S/C22H32O3/c1-13-11-16-17(20(3)8-5-15(24)12-19(13)20)6-9-21(4)18(16)7-10-22(21,25)14(2)23/h12-13,16-18,25H,5-11H2,1-4H3 CH$LINK: CAS 520-85-4 CH$LINK: INCHIKEY FRQMUZJSZHZSGN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003569; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Pregnane steroids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016335.txt b/BAFG/MSBNK-BAFG-CSL23111016335.txt index 0e328ab0597..58e9215e29e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016335.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016335.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1CC2C(CCC3(C2CCC3(C(=O)C)O)C)C4(C1=CC(=O)CC4)C CH$IUPAC: InChI=1S/C22H32O3/c1-13-11-16-17(20(3)8-5-15(24)12-19(13)20)6-9-21(4)18(16)7-10-22(21,25)14(2)23/h12-13,16-18,25H,5-11H2,1-4H3 CH$LINK: CAS 520-85-4 CH$LINK: INCHIKEY FRQMUZJSZHZSGN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003569; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Pregnane steroids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016336.txt b/BAFG/MSBNK-BAFG-CSL23111016336.txt index 4b3a8885af6..ae96954db59 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016336.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016336.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1CC2C(CCC3(C2CCC3(C(=O)C)O)C)C4(C1=CC(=O)CC4)C CH$IUPAC: InChI=1S/C22H32O3/c1-13-11-16-17(20(3)8-5-15(24)12-19(13)20)6-9-21(4)18(16)7-10-22(21,25)14(2)23/h12-13,16-18,25H,5-11H2,1-4H3 CH$LINK: CAS 520-85-4 CH$LINK: INCHIKEY FRQMUZJSZHZSGN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003569; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Pregnane steroids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016337.txt b/BAFG/MSBNK-BAFG-CSL23111016337.txt index 122b13aa9e6..cb1f4ace30c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016337.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016337.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1CC2C(CCC3(C2CCC3(C(=O)C)O)C)C4(C1=CC(=O)CC4)C CH$IUPAC: InChI=1S/C22H32O3/c1-13-11-16-17(20(3)8-5-15(24)12-19(13)20)6-9-21(4)18(16)7-10-22(21,25)14(2)23/h12-13,16-18,25H,5-11H2,1-4H3 CH$LINK: CAS 520-85-4 CH$LINK: INCHIKEY FRQMUZJSZHZSGN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003569; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Pregnane steroids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016338.txt b/BAFG/MSBNK-BAFG-CSL23111016338.txt index df45b90d600..87a69bfef8d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016338.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016338.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1CC2C(CCC3(C2CCC3(C(=O)C)O)C)C4(C1=CC(=O)CC4)C CH$IUPAC: InChI=1S/C22H32O3/c1-13-11-16-17(20(3)8-5-15(24)12-19(13)20)6-9-21(4)18(16)7-10-22(21,25)14(2)23/h12-13,16-18,25H,5-11H2,1-4H3 CH$LINK: CAS 520-85-4 CH$LINK: INCHIKEY FRQMUZJSZHZSGN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003569; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Pregnane steroids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016339.txt b/BAFG/MSBNK-BAFG-CSL23111016339.txt index 34f2e37eacf..c53c17eea19 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016339.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016339.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1CC2C(CCC3(C2CCC3(C(=O)C)O)C)C4(C1=CC(=O)CC4)C CH$IUPAC: InChI=1S/C22H32O3/c1-13-11-16-17(20(3)8-5-15(24)12-19(13)20)6-9-21(4)18(16)7-10-22(21,25)14(2)23/h12-13,16-18,25H,5-11H2,1-4H3 CH$LINK: CAS 520-85-4 CH$LINK: INCHIKEY FRQMUZJSZHZSGN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003569; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Pregnane steroids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016340.txt b/BAFG/MSBNK-BAFG-CSL23111016340.txt index 7d4bcf0761f..11743f9a627 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016340.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016340.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1CC2C(CCC3(C2CCC3(C(=O)C)O)C)C4(C1=CC(=O)CC4)C CH$IUPAC: InChI=1S/C22H32O3/c1-13-11-16-17(20(3)8-5-15(24)12-19(13)20)6-9-21(4)18(16)7-10-22(21,25)14(2)23/h12-13,16-18,25H,5-11H2,1-4H3 CH$LINK: CAS 520-85-4 CH$LINK: INCHIKEY FRQMUZJSZHZSGN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003569; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Pregnane steroids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016341.txt b/BAFG/MSBNK-BAFG-CSL23111016341.txt index d921027b83a..2f310877529 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016341.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016341.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1CC2C(CCC3(C2CCC3(C(=O)C)O)C)C4(C1=CC(=O)CC4)C CH$IUPAC: InChI=1S/C22H32O3/c1-13-11-16-17(20(3)8-5-15(24)12-19(13)20)6-9-21(4)18(16)7-10-22(21,25)14(2)23/h12-13,16-18,25H,5-11H2,1-4H3 CH$LINK: CAS 520-85-4 CH$LINK: INCHIKEY FRQMUZJSZHZSGN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003569; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Pregnane steroids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016342.txt b/BAFG/MSBNK-BAFG-CSL23111016342.txt index f6046cd4f31..6de37523c84 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016342.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016342.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1CC2C(CCC3(C2CCC3(C(=O)C)O)C)C4(C1=CC(=O)CC4)C CH$IUPAC: InChI=1S/C22H32O3/c1-13-11-16-17(20(3)8-5-15(24)12-19(13)20)6-9-21(4)18(16)7-10-22(21,25)14(2)23/h12-13,16-18,25H,5-11H2,1-4H3 CH$LINK: CAS 520-85-4 CH$LINK: INCHIKEY FRQMUZJSZHZSGN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003569; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Pregnane steroids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016343.txt b/BAFG/MSBNK-BAFG-CSL23111016343.txt index 39d397d120f..ade468d92fc 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016343.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016343.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=C(C=C1N)C(=O)O)O CH$IUPAC: InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11) CH$LINK: CAS 89-57-6 CH$LINK: INCHIKEY KBOPZPXVLCULAV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016344.txt b/BAFG/MSBNK-BAFG-CSL23111016344.txt index 39a78866d12..462f14ee5c9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016344.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016344.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=C(C=C1N)C(=O)O)O CH$IUPAC: InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11) CH$LINK: CAS 89-57-6 CH$LINK: INCHIKEY KBOPZPXVLCULAV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016345.txt b/BAFG/MSBNK-BAFG-CSL23111016345.txt index b39318c4a16..edf0786dd76 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016345.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016345.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=C(C=C1N)C(=O)O)O CH$IUPAC: InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11) CH$LINK: CAS 89-57-6 CH$LINK: INCHIKEY KBOPZPXVLCULAV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016346.txt b/BAFG/MSBNK-BAFG-CSL23111016346.txt index 597e07ba826..dbc2eb7d935 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016346.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016346.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=C(C=C1N)C(=O)O)O CH$IUPAC: InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11) CH$LINK: CAS 89-57-6 CH$LINK: INCHIKEY KBOPZPXVLCULAV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016347.txt b/BAFG/MSBNK-BAFG-CSL23111016347.txt index f7c2a74d3e9..aa13e6a1424 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016347.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016347.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=C(C=C1N)C(=O)O)O CH$IUPAC: InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11) CH$LINK: CAS 89-57-6 CH$LINK: INCHIKEY KBOPZPXVLCULAV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016348.txt b/BAFG/MSBNK-BAFG-CSL23111016348.txt index 4d1cd1239f2..601c6ea06fa 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016348.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016348.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=C(C=C1N)C(=O)O)O CH$IUPAC: InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11) CH$LINK: CAS 89-57-6 CH$LINK: INCHIKEY KBOPZPXVLCULAV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016349.txt b/BAFG/MSBNK-BAFG-CSL23111016349.txt index 31cb22eb51a..db4b1f06219 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016349.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016349.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=C(C=C1N)C(=O)O)O CH$IUPAC: InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11) CH$LINK: CAS 89-57-6 CH$LINK: INCHIKEY KBOPZPXVLCULAV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016350.txt b/BAFG/MSBNK-BAFG-CSL23111016350.txt index 4c9ff0daead..2ce516cf703 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016350.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016350.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=C(C=C1N)C(=O)O)O CH$IUPAC: InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11) CH$LINK: CAS 89-57-6 CH$LINK: INCHIKEY KBOPZPXVLCULAV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016351.txt b/BAFG/MSBNK-BAFG-CSL23111016351.txt index 865aec7d85d..7546123811a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016351.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016351.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=C(C=C1N)C(=O)O)O CH$IUPAC: InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11) CH$LINK: CAS 89-57-6 CH$LINK: INCHIKEY KBOPZPXVLCULAV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016352.txt b/BAFG/MSBNK-BAFG-CSL23111016352.txt index d2c71c44977..f7014fc0090 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016352.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016352.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=C(C=C1N)C(=O)O)O CH$IUPAC: InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11) CH$LINK: CAS 89-57-6 CH$LINK: INCHIKEY KBOPZPXVLCULAV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016353.txt b/BAFG/MSBNK-BAFG-CSL23111016353.txt index 99b2abef889..4160fedb16a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016353.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016353.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=C(C=C1N)C(=O)O)O CH$IUPAC: InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11) CH$LINK: CAS 89-57-6 CH$LINK: INCHIKEY KBOPZPXVLCULAV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016354.txt b/BAFG/MSBNK-BAFG-CSL23111016354.txt index 4eb488437ce..73b23e625f5 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016354.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016354.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=C(C=C1N)C(=O)O)O CH$IUPAC: InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11) CH$LINK: CAS 89-57-6 CH$LINK: INCHIKEY KBOPZPXVLCULAV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016355.txt b/BAFG/MSBNK-BAFG-CSL23111016355.txt index d7bbd28fcf1..b27ce50710e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016355.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016355.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=C(C=C1N)C(=O)O)O CH$IUPAC: InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11) CH$LINK: CAS 89-57-6 CH$LINK: INCHIKEY KBOPZPXVLCULAV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016356.txt b/BAFG/MSBNK-BAFG-CSL23111016356.txt index 41e7e5f71e0..4f71601de62 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016356.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016356.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=C(C=C1N)C(=O)O)O CH$IUPAC: InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11) CH$LINK: CAS 89-57-6 CH$LINK: INCHIKEY KBOPZPXVLCULAV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016357.txt b/BAFG/MSBNK-BAFG-CSL23111016357.txt index 0a540cc152c..b8bdc2e7041 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016357.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016357.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=C(C=C1N)C(=O)O)O CH$IUPAC: InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11) CH$LINK: CAS 89-57-6 CH$LINK: INCHIKEY KBOPZPXVLCULAV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016358.txt b/BAFG/MSBNK-BAFG-CSL23111016358.txt index 205e9c46bd7..542bb120225 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016358.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016358.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=C(C=C1N)C(=O)O)O CH$IUPAC: InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11) CH$LINK: CAS 89-57-6 CH$LINK: INCHIKEY KBOPZPXVLCULAV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016359.txt b/BAFG/MSBNK-BAFG-CSL23111016359.txt index b1add0eed98..16b75ffa3bc 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016359.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016359.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)CCC=C1C2=CC=CC=C2CCC3=CC=CC=C31 CH$IUPAC: InChI=1S/C20H23N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12H,7,13-15H2,1-2H3 CH$LINK: CAS 50-48-6 CH$LINK: INCHIKEY KRMDCWKBEZIMAB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000019; Organic compounds; Benzenoids; Dibenzocycloheptenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016360.txt b/BAFG/MSBNK-BAFG-CSL23111016360.txt index 9b4daab0370..b20b22e7ca6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016360.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016360.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)CCC=C1C2=CC=CC=C2CCC3=CC=CC=C31 CH$IUPAC: InChI=1S/C20H23N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12H,7,13-15H2,1-2H3 CH$LINK: CAS 50-48-6 CH$LINK: INCHIKEY KRMDCWKBEZIMAB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000019; Organic compounds; Benzenoids; Dibenzocycloheptenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016361.txt b/BAFG/MSBNK-BAFG-CSL23111016361.txt index 1cb2cd7e75b..b9615619f90 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016361.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016361.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)CCC=C1C2=CC=CC=C2CCC3=CC=CC=C31 CH$IUPAC: InChI=1S/C20H23N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12H,7,13-15H2,1-2H3 CH$LINK: CAS 50-48-6 CH$LINK: INCHIKEY KRMDCWKBEZIMAB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000019; Organic compounds; Benzenoids; Dibenzocycloheptenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016362.txt b/BAFG/MSBNK-BAFG-CSL23111016362.txt index 8b7dc4067f5..18dc0a3ad3c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016362.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016362.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)CCC=C1C2=CC=CC=C2CCC3=CC=CC=C31 CH$IUPAC: InChI=1S/C20H23N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12H,7,13-15H2,1-2H3 CH$LINK: CAS 50-48-6 CH$LINK: INCHIKEY KRMDCWKBEZIMAB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000019; Organic compounds; Benzenoids; Dibenzocycloheptenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016363.txt b/BAFG/MSBNK-BAFG-CSL23111016363.txt index 1f9bd2266ad..d49abc2f33e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016363.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016363.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)CCC=C1C2=CC=CC=C2CCC3=CC=CC=C31 CH$IUPAC: InChI=1S/C20H23N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12H,7,13-15H2,1-2H3 CH$LINK: CAS 50-48-6 CH$LINK: INCHIKEY KRMDCWKBEZIMAB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000019; Organic compounds; Benzenoids; Dibenzocycloheptenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016364.txt b/BAFG/MSBNK-BAFG-CSL23111016364.txt index b590bc1cc88..c12ae78f8b0 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016364.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016364.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)CCC=C1C2=CC=CC=C2CCC3=CC=CC=C31 CH$IUPAC: InChI=1S/C20H23N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12H,7,13-15H2,1-2H3 CH$LINK: CAS 50-48-6 CH$LINK: INCHIKEY KRMDCWKBEZIMAB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000019; Organic compounds; Benzenoids; Dibenzocycloheptenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016365.txt b/BAFG/MSBNK-BAFG-CSL23111016365.txt index 94ffef9fa5d..cee58a72402 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016365.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016365.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)CCC=C1C2=CC=CC=C2CCC3=CC=CC=C31 CH$IUPAC: InChI=1S/C20H23N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12H,7,13-15H2,1-2H3 CH$LINK: CAS 50-48-6 CH$LINK: INCHIKEY KRMDCWKBEZIMAB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000019; Organic compounds; Benzenoids; Dibenzocycloheptenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016366.txt b/BAFG/MSBNK-BAFG-CSL23111016366.txt index 5f5f28f5ddb..a1dce35d502 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016366.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016366.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)CCC=C1C2=CC=CC=C2CCC3=CC=CC=C31 CH$IUPAC: InChI=1S/C20H23N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12H,7,13-15H2,1-2H3 CH$LINK: CAS 50-48-6 CH$LINK: INCHIKEY KRMDCWKBEZIMAB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000019; Organic compounds; Benzenoids; Dibenzocycloheptenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016367.txt b/BAFG/MSBNK-BAFG-CSL23111016367.txt index 526093de869..4c7dab60182 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016367.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016367.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)CCC=C1C2=CC=CC=C2CCC3=CC=CC=C31 CH$IUPAC: InChI=1S/C20H23N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12H,7,13-15H2,1-2H3 CH$LINK: CAS 50-48-6 CH$LINK: INCHIKEY KRMDCWKBEZIMAB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000019; Organic compounds; Benzenoids; Dibenzocycloheptenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016368.txt b/BAFG/MSBNK-BAFG-CSL23111016368.txt index 0d675a9df25..d0fef89bdc5 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016368.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016368.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)CCC=C1C2=CC=CC=C2CCC3=CC=CC=C31 CH$IUPAC: InChI=1S/C20H23N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12H,7,13-15H2,1-2H3 CH$LINK: CAS 50-48-6 CH$LINK: INCHIKEY KRMDCWKBEZIMAB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000019; Organic compounds; Benzenoids; Dibenzocycloheptenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016369.txt b/BAFG/MSBNK-BAFG-CSL23111016369.txt index db28e04f9a6..4cab14dc76d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016369.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016369.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)CCC=C1C2=CC=CC=C2CCC3=CC=CC=C31 CH$IUPAC: InChI=1S/C20H23N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12H,7,13-15H2,1-2H3 CH$LINK: CAS 50-48-6 CH$LINK: INCHIKEY KRMDCWKBEZIMAB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000019; Organic compounds; Benzenoids; Dibenzocycloheptenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016370.txt b/BAFG/MSBNK-BAFG-CSL23111016370.txt index 305743de5e2..c0946334f17 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016370.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016370.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)CCC=C1C2=CC=CC=C2CCC3=CC=CC=C31 CH$IUPAC: InChI=1S/C20H23N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12H,7,13-15H2,1-2H3 CH$LINK: CAS 50-48-6 CH$LINK: INCHIKEY KRMDCWKBEZIMAB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000019; Organic compounds; Benzenoids; Dibenzocycloheptenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016371.txt b/BAFG/MSBNK-BAFG-CSL23111016371.txt index 4578c122c24..3c4212808fa 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016371.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016371.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)CCC=C1C2=CC=CC=C2CCC3=CC=CC=C31 CH$IUPAC: InChI=1S/C20H23N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12H,7,13-15H2,1-2H3 CH$LINK: CAS 50-48-6 CH$LINK: INCHIKEY KRMDCWKBEZIMAB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000019; Organic compounds; Benzenoids; Dibenzocycloheptenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016372.txt b/BAFG/MSBNK-BAFG-CSL23111016372.txt index 6a7da40fdb7..bf07adecf52 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016372.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016372.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)CCC=C1C2=CC=CC=C2CCC3=CC=CC=C31 CH$IUPAC: InChI=1S/C20H23N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12H,7,13-15H2,1-2H3 CH$LINK: CAS 50-48-6 CH$LINK: INCHIKEY KRMDCWKBEZIMAB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000019; Organic compounds; Benzenoids; Dibenzocycloheptenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016373.txt b/BAFG/MSBNK-BAFG-CSL23111016373.txt index 42b29bff64b..0ec6fe33c3c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016373.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016373.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)CCC=C1C2=CC=CC=C2CCC3=CC=CC=C31 CH$IUPAC: InChI=1S/C20H23N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12H,7,13-15H2,1-2H3 CH$LINK: CAS 50-48-6 CH$LINK: INCHIKEY KRMDCWKBEZIMAB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000019; Organic compounds; Benzenoids; Dibenzocycloheptenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016374.txt b/BAFG/MSBNK-BAFG-CSL23111016374.txt index 3b7a971dfd6..c063d6e4fcf 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016374.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016374.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)CCC=C1C2=CC=CC=C2CCC3=CC=CC=C31 CH$IUPAC: InChI=1S/C20H23N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12H,7,13-15H2,1-2H3 CH$LINK: CAS 50-48-6 CH$LINK: INCHIKEY KRMDCWKBEZIMAB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000019; Organic compounds; Benzenoids; Dibenzocycloheptenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016375.txt b/BAFG/MSBNK-BAFG-CSL23111016375.txt index 1a54dda2073..81b8438e5c2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016375.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016375.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C(=O)OCCOC(=O)C1=CN=CC=C1)OC2=CC=C(C=C2)Cl CH$IUPAC: InChI=1S/C18H18ClNO5/c1-18(2,25-15-7-5-14(19)6-8-15)17(22)24-11-10-23-16(21)13-4-3-9-20-12-13/h3-9,12H,10-11H2,1-2H3 CH$LINK: CAS 31637-97-5 CH$LINK: INCHIKEY XXRVYAFBUDSLJX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000417; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenoxyacetic acid derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016376.txt b/BAFG/MSBNK-BAFG-CSL23111016376.txt index 41d98818bbd..1eaaa4f766d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016376.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016376.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C(=O)OCCOC(=O)C1=CN=CC=C1)OC2=CC=C(C=C2)Cl CH$IUPAC: InChI=1S/C18H18ClNO5/c1-18(2,25-15-7-5-14(19)6-8-15)17(22)24-11-10-23-16(21)13-4-3-9-20-12-13/h3-9,12H,10-11H2,1-2H3 CH$LINK: CAS 31637-97-5 CH$LINK: INCHIKEY XXRVYAFBUDSLJX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000417; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenoxyacetic acid derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016377.txt b/BAFG/MSBNK-BAFG-CSL23111016377.txt index 9bdd98b24ba..7fa8380f2fb 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016377.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016377.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C(=O)OCCOC(=O)C1=CN=CC=C1)OC2=CC=C(C=C2)Cl CH$IUPAC: InChI=1S/C18H18ClNO5/c1-18(2,25-15-7-5-14(19)6-8-15)17(22)24-11-10-23-16(21)13-4-3-9-20-12-13/h3-9,12H,10-11H2,1-2H3 CH$LINK: CAS 31637-97-5 CH$LINK: INCHIKEY XXRVYAFBUDSLJX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000417; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenoxyacetic acid derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016378.txt b/BAFG/MSBNK-BAFG-CSL23111016378.txt index a625fcef989..a81ea1b6045 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016378.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016378.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C(=O)OCCOC(=O)C1=CN=CC=C1)OC2=CC=C(C=C2)Cl CH$IUPAC: InChI=1S/C18H18ClNO5/c1-18(2,25-15-7-5-14(19)6-8-15)17(22)24-11-10-23-16(21)13-4-3-9-20-12-13/h3-9,12H,10-11H2,1-2H3 CH$LINK: CAS 31637-97-5 CH$LINK: INCHIKEY XXRVYAFBUDSLJX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000417; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenoxyacetic acid derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016379.txt b/BAFG/MSBNK-BAFG-CSL23111016379.txt index 8d0333fb765..065f7406cf7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016379.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016379.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C(=O)OCCOC(=O)C1=CN=CC=C1)OC2=CC=C(C=C2)Cl CH$IUPAC: InChI=1S/C18H18ClNO5/c1-18(2,25-15-7-5-14(19)6-8-15)17(22)24-11-10-23-16(21)13-4-3-9-20-12-13/h3-9,12H,10-11H2,1-2H3 CH$LINK: CAS 31637-97-5 CH$LINK: INCHIKEY XXRVYAFBUDSLJX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000417; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenoxyacetic acid derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016380.txt b/BAFG/MSBNK-BAFG-CSL23111016380.txt index b0ecf61a972..ba9f4529bb8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016380.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016380.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C(=O)OCCOC(=O)C1=CN=CC=C1)OC2=CC=C(C=C2)Cl CH$IUPAC: InChI=1S/C18H18ClNO5/c1-18(2,25-15-7-5-14(19)6-8-15)17(22)24-11-10-23-16(21)13-4-3-9-20-12-13/h3-9,12H,10-11H2,1-2H3 CH$LINK: CAS 31637-97-5 CH$LINK: INCHIKEY XXRVYAFBUDSLJX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000417; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenoxyacetic acid derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016381.txt b/BAFG/MSBNK-BAFG-CSL23111016381.txt index 3bfda09579e..1251dee9555 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016381.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016381.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C(=O)OCCOC(=O)C1=CN=CC=C1)OC2=CC=C(C=C2)Cl CH$IUPAC: InChI=1S/C18H18ClNO5/c1-18(2,25-15-7-5-14(19)6-8-15)17(22)24-11-10-23-16(21)13-4-3-9-20-12-13/h3-9,12H,10-11H2,1-2H3 CH$LINK: CAS 31637-97-5 CH$LINK: INCHIKEY XXRVYAFBUDSLJX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000417; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenoxyacetic acid derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016382.txt b/BAFG/MSBNK-BAFG-CSL23111016382.txt index fd9a45e86df..6e19ff82147 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016382.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016382.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C(=O)OCCOC(=O)C1=CN=CC=C1)OC2=CC=C(C=C2)Cl CH$IUPAC: InChI=1S/C18H18ClNO5/c1-18(2,25-15-7-5-14(19)6-8-15)17(22)24-11-10-23-16(21)13-4-3-9-20-12-13/h3-9,12H,10-11H2,1-2H3 CH$LINK: CAS 31637-97-5 CH$LINK: INCHIKEY XXRVYAFBUDSLJX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000417; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenoxyacetic acid derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016383.txt b/BAFG/MSBNK-BAFG-CSL23111016383.txt index 369187d96b6..bed48a75876 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016383.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016383.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C(=O)OCCOC(=O)C1=CN=CC=C1)OC2=CC=C(C=C2)Cl CH$IUPAC: InChI=1S/C18H18ClNO5/c1-18(2,25-15-7-5-14(19)6-8-15)17(22)24-11-10-23-16(21)13-4-3-9-20-12-13/h3-9,12H,10-11H2,1-2H3 CH$LINK: CAS 31637-97-5 CH$LINK: INCHIKEY XXRVYAFBUDSLJX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000417; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenoxyacetic acid derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016384.txt b/BAFG/MSBNK-BAFG-CSL23111016384.txt index 3b4de39c799..b5d43af3ee9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016384.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016384.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C(=O)OCCOC(=O)C1=CN=CC=C1)OC2=CC=C(C=C2)Cl CH$IUPAC: InChI=1S/C18H18ClNO5/c1-18(2,25-15-7-5-14(19)6-8-15)17(22)24-11-10-23-16(21)13-4-3-9-20-12-13/h3-9,12H,10-11H2,1-2H3 CH$LINK: CAS 31637-97-5 CH$LINK: INCHIKEY XXRVYAFBUDSLJX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000417; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenoxyacetic acid derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016385.txt b/BAFG/MSBNK-BAFG-CSL23111016385.txt index ddfaf16940b..c56c2f9db31 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016385.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016385.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C(=O)OCCOC(=O)C1=CN=CC=C1)OC2=CC=C(C=C2)Cl CH$IUPAC: InChI=1S/C18H18ClNO5/c1-18(2,25-15-7-5-14(19)6-8-15)17(22)24-11-10-23-16(21)13-4-3-9-20-12-13/h3-9,12H,10-11H2,1-2H3 CH$LINK: CAS 31637-97-5 CH$LINK: INCHIKEY XXRVYAFBUDSLJX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000417; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenoxyacetic acid derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016386.txt b/BAFG/MSBNK-BAFG-CSL23111016386.txt index 02800f54d2f..a542d0b90e2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016386.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016386.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C(=O)OCCOC(=O)C1=CN=CC=C1)OC2=CC=C(C=C2)Cl CH$IUPAC: InChI=1S/C18H18ClNO5/c1-18(2,25-15-7-5-14(19)6-8-15)17(22)24-11-10-23-16(21)13-4-3-9-20-12-13/h3-9,12H,10-11H2,1-2H3 CH$LINK: CAS 31637-97-5 CH$LINK: INCHIKEY XXRVYAFBUDSLJX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000417; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenoxyacetic acid derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016387.txt b/BAFG/MSBNK-BAFG-CSL23111016387.txt index e87c53dc91d..04ed3465c5e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016387.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016387.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C(=O)OCCOC(=O)C1=CN=CC=C1)OC2=CC=C(C=C2)Cl CH$IUPAC: InChI=1S/C18H18ClNO5/c1-18(2,25-15-7-5-14(19)6-8-15)17(22)24-11-10-23-16(21)13-4-3-9-20-12-13/h3-9,12H,10-11H2,1-2H3 CH$LINK: CAS 31637-97-5 CH$LINK: INCHIKEY XXRVYAFBUDSLJX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000417; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenoxyacetic acid derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016388.txt b/BAFG/MSBNK-BAFG-CSL23111016388.txt index 107c493b80f..d110ebaebc3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016388.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016388.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C(=O)OCCOC(=O)C1=CN=CC=C1)OC2=CC=C(C=C2)Cl CH$IUPAC: InChI=1S/C18H18ClNO5/c1-18(2,25-15-7-5-14(19)6-8-15)17(22)24-11-10-23-16(21)13-4-3-9-20-12-13/h3-9,12H,10-11H2,1-2H3 CH$LINK: CAS 31637-97-5 CH$LINK: INCHIKEY XXRVYAFBUDSLJX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000417; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenoxyacetic acid derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016389.txt b/BAFG/MSBNK-BAFG-CSL23111016389.txt index 034032da5bc..435ac796ace 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016389.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016389.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C(=O)OCCOC(=O)C1=CN=CC=C1)OC2=CC=C(C=C2)Cl CH$IUPAC: InChI=1S/C18H18ClNO5/c1-18(2,25-15-7-5-14(19)6-8-15)17(22)24-11-10-23-16(21)13-4-3-9-20-12-13/h3-9,12H,10-11H2,1-2H3 CH$LINK: CAS 31637-97-5 CH$LINK: INCHIKEY XXRVYAFBUDSLJX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000417; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenoxyacetic acid derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016390.txt b/BAFG/MSBNK-BAFG-CSL23111016390.txt index 0773c895ca5..0c68d871103 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016390.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016390.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C(=O)OCCOC(=O)C1=CN=CC=C1)OC2=CC=C(C=C2)Cl CH$IUPAC: InChI=1S/C18H18ClNO5/c1-18(2,25-15-7-5-14(19)6-8-15)17(22)24-11-10-23-16(21)13-4-3-9-20-12-13/h3-9,12H,10-11H2,1-2H3 CH$LINK: CAS 31637-97-5 CH$LINK: INCHIKEY XXRVYAFBUDSLJX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000417; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenoxyacetic acid derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016391.txt b/BAFG/MSBNK-BAFG-CSL23111016391.txt index fda3049059c..cd460777b0e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016391.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016391.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CC1N2C=C(C(=O)C3=CC(=C(C=C32)N4CCNCC4)F)C(=O)O CH$IUPAC: InChI=1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24) CH$LINK: CAS 85721-33-1 CH$LINK: INCHIKEY MYSWGUAQZAJSOK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002552; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Quinoline carboxylic acids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016392.txt b/BAFG/MSBNK-BAFG-CSL23111016392.txt index d85723ae341..7f30cd4ed50 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016392.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016392.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CC1N2C=C(C(=O)C3=CC(=C(C=C32)N4CCNCC4)F)C(=O)O CH$IUPAC: InChI=1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24) CH$LINK: CAS 85721-33-1 CH$LINK: INCHIKEY MYSWGUAQZAJSOK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002552; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Quinoline carboxylic acids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016393.txt b/BAFG/MSBNK-BAFG-CSL23111016393.txt index 38590aa7ced..be3e9aa8d5b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016393.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016393.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CC1N2C=C(C(=O)C3=CC(=C(C=C32)N4CCNCC4)F)C(=O)O CH$IUPAC: InChI=1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24) CH$LINK: CAS 85721-33-1 CH$LINK: INCHIKEY MYSWGUAQZAJSOK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002552; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Quinoline carboxylic acids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016394.txt b/BAFG/MSBNK-BAFG-CSL23111016394.txt index 06952ee00ce..48054d46a9d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016394.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016394.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CC1N2C=C(C(=O)C3=CC(=C(C=C32)N4CCNCC4)F)C(=O)O CH$IUPAC: InChI=1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24) CH$LINK: CAS 85721-33-1 CH$LINK: INCHIKEY MYSWGUAQZAJSOK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002552; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Quinoline carboxylic acids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016395.txt b/BAFG/MSBNK-BAFG-CSL23111016395.txt index 43ee1e7089e..2d4ba0adf30 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016395.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016395.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CC1N2C=C(C(=O)C3=CC(=C(C=C32)N4CCNCC4)F)C(=O)O CH$IUPAC: InChI=1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24) CH$LINK: CAS 85721-33-1 CH$LINK: INCHIKEY MYSWGUAQZAJSOK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002552; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Quinoline carboxylic acids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016396.txt b/BAFG/MSBNK-BAFG-CSL23111016396.txt index 2cf7a866833..2fac7953ee8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016396.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016396.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CC1N2C=C(C(=O)C3=CC(=C(C=C32)N4CCNCC4)F)C(=O)O CH$IUPAC: InChI=1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24) CH$LINK: CAS 85721-33-1 CH$LINK: INCHIKEY MYSWGUAQZAJSOK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002552; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Quinoline carboxylic acids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016397.txt b/BAFG/MSBNK-BAFG-CSL23111016397.txt index 8f2a1ab4455..64acf38a5f6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016397.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016397.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CC1N2C=C(C(=O)C3=CC(=C(C=C32)N4CCNCC4)F)C(=O)O CH$IUPAC: InChI=1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24) CH$LINK: CAS 85721-33-1 CH$LINK: INCHIKEY MYSWGUAQZAJSOK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002552; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Quinoline carboxylic acids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016398.txt b/BAFG/MSBNK-BAFG-CSL23111016398.txt index 31f7db6e073..378b1f0cb47 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016398.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016398.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CC1N2C=C(C(=O)C3=CC(=C(C=C32)N4CCNCC4)F)C(=O)O CH$IUPAC: InChI=1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24) CH$LINK: CAS 85721-33-1 CH$LINK: INCHIKEY MYSWGUAQZAJSOK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002552; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Quinoline carboxylic acids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016399.txt b/BAFG/MSBNK-BAFG-CSL23111016399.txt index 4b8a08ca419..55b15a53cdf 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016399.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016399.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CC1N2C=C(C(=O)C3=CC(=C(C=C32)N4CCNCC4)F)C(=O)O CH$IUPAC: InChI=1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24) CH$LINK: CAS 85721-33-1 CH$LINK: INCHIKEY MYSWGUAQZAJSOK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002552; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Quinoline carboxylic acids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016400.txt b/BAFG/MSBNK-BAFG-CSL23111016400.txt index 2915b893b1b..8b4992c0bd9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016400.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016400.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CC1N2C=C(C(=O)C3=CC(=C(C=C32)N4CCNCC4)F)C(=O)O CH$IUPAC: InChI=1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24) CH$LINK: CAS 85721-33-1 CH$LINK: INCHIKEY MYSWGUAQZAJSOK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002552; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Quinoline carboxylic acids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016401.txt b/BAFG/MSBNK-BAFG-CSL23111016401.txt index b3739142a9a..cd92565eeed 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016401.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016401.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CC1N2C=C(C(=O)C3=CC(=C(C=C32)N4CCNCC4)F)C(=O)O CH$IUPAC: InChI=1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24) CH$LINK: CAS 85721-33-1 CH$LINK: INCHIKEY MYSWGUAQZAJSOK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002552; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Quinoline carboxylic acids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016402.txt b/BAFG/MSBNK-BAFG-CSL23111016402.txt index 9f01a58a0a9..754b816d6e9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016402.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016402.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CC1N2C=C(C(=O)C3=CC(=C(C=C32)N4CCNCC4)F)C(=O)O CH$IUPAC: InChI=1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24) CH$LINK: CAS 85721-33-1 CH$LINK: INCHIKEY MYSWGUAQZAJSOK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002552; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Quinoline carboxylic acids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016403.txt b/BAFG/MSBNK-BAFG-CSL23111016403.txt index 9479f764b4a..413e0f1757d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016403.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016403.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CC1N2C=C(C(=O)C3=CC(=C(C=C32)N4CCNCC4)F)C(=O)O CH$IUPAC: InChI=1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24) CH$LINK: CAS 85721-33-1 CH$LINK: INCHIKEY MYSWGUAQZAJSOK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002552; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Quinoline carboxylic acids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016404.txt b/BAFG/MSBNK-BAFG-CSL23111016404.txt index e37db428838..62b84e54e36 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016404.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016404.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CC1N2C=C(C(=O)C3=CC(=C(C=C32)N4CCNCC4)F)C(=O)O CH$IUPAC: InChI=1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24) CH$LINK: CAS 85721-33-1 CH$LINK: INCHIKEY MYSWGUAQZAJSOK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002552; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Quinoline carboxylic acids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016405.txt b/BAFG/MSBNK-BAFG-CSL23111016405.txt index 6ca6a1fb8c7..1c98b66cd37 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016405.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016405.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C(=N)N=C(N)N CH$IUPAC: InChI=1S/C4H11N5/c1-9(2)4(7)8-3(5)6/h1-2H3,(H5,5,6,7,8) CH$LINK: CAS 657-24-9 CH$LINK: INCHIKEY XZWYZXLIPXDOLR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000375; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Guanidines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016406.txt b/BAFG/MSBNK-BAFG-CSL23111016406.txt index fab6b85a861..c789fd37924 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016406.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016406.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C(=N)N=C(N)N CH$IUPAC: InChI=1S/C4H11N5/c1-9(2)4(7)8-3(5)6/h1-2H3,(H5,5,6,7,8) CH$LINK: CAS 657-24-9 CH$LINK: INCHIKEY XZWYZXLIPXDOLR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000375; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Guanidines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016407.txt b/BAFG/MSBNK-BAFG-CSL23111016407.txt index 7fa194af32b..75d3298dd9b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016407.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016407.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C(=N)N=C(N)N CH$IUPAC: InChI=1S/C4H11N5/c1-9(2)4(7)8-3(5)6/h1-2H3,(H5,5,6,7,8) CH$LINK: CAS 657-24-9 CH$LINK: INCHIKEY XZWYZXLIPXDOLR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000375; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Guanidines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016408.txt b/BAFG/MSBNK-BAFG-CSL23111016408.txt index 053a3f78230..b5ddcffe3e7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016408.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016408.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C(=N)N=C(N)N CH$IUPAC: InChI=1S/C4H11N5/c1-9(2)4(7)8-3(5)6/h1-2H3,(H5,5,6,7,8) CH$LINK: CAS 657-24-9 CH$LINK: INCHIKEY XZWYZXLIPXDOLR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000375; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Guanidines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016409.txt b/BAFG/MSBNK-BAFG-CSL23111016409.txt index d59eaee2e92..0711ecbfcae 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016409.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016409.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C(=N)N=C(N)N CH$IUPAC: InChI=1S/C4H11N5/c1-9(2)4(7)8-3(5)6/h1-2H3,(H5,5,6,7,8) CH$LINK: CAS 657-24-9 CH$LINK: INCHIKEY XZWYZXLIPXDOLR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000375; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Guanidines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016410.txt b/BAFG/MSBNK-BAFG-CSL23111016410.txt index 0514bc2f1d5..1f40a83db08 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016410.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016410.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C(=N)N=C(N)N CH$IUPAC: InChI=1S/C4H11N5/c1-9(2)4(7)8-3(5)6/h1-2H3,(H5,5,6,7,8) CH$LINK: CAS 657-24-9 CH$LINK: INCHIKEY XZWYZXLIPXDOLR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000375; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Guanidines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016411.txt b/BAFG/MSBNK-BAFG-CSL23111016411.txt index f5dab4e78bd..5d293db340e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016411.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016411.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C(=N)N=C(N)N CH$IUPAC: InChI=1S/C4H11N5/c1-9(2)4(7)8-3(5)6/h1-2H3,(H5,5,6,7,8) CH$LINK: CAS 657-24-9 CH$LINK: INCHIKEY XZWYZXLIPXDOLR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000375; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Guanidines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016412.txt b/BAFG/MSBNK-BAFG-CSL23111016412.txt index 6a2d0e770af..61d7a965cd7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016412.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016412.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C(=N)N=C(N)N CH$IUPAC: InChI=1S/C4H11N5/c1-9(2)4(7)8-3(5)6/h1-2H3,(H5,5,6,7,8) CH$LINK: CAS 657-24-9 CH$LINK: INCHIKEY XZWYZXLIPXDOLR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000375; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Guanidines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016413.txt b/BAFG/MSBNK-BAFG-CSL23111016413.txt index 43251c9f310..336bd804a25 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016413.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016413.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C(=N)N=C(N)N CH$IUPAC: InChI=1S/C4H11N5/c1-9(2)4(7)8-3(5)6/h1-2H3,(H5,5,6,7,8) CH$LINK: CAS 657-24-9 CH$LINK: INCHIKEY XZWYZXLIPXDOLR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000375; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Guanidines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016414.txt b/BAFG/MSBNK-BAFG-CSL23111016414.txt index acc0cf1718d..ac981a94c98 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016414.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016414.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C(=N)N=C(N)N CH$IUPAC: InChI=1S/C4H11N5/c1-9(2)4(7)8-3(5)6/h1-2H3,(H5,5,6,7,8) CH$LINK: CAS 657-24-9 CH$LINK: INCHIKEY XZWYZXLIPXDOLR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000375; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Guanidines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016415.txt b/BAFG/MSBNK-BAFG-CSL23111016415.txt index 40e74479e8f..9472b8c345b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016415.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016415.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C(=N)N=C(N)N CH$IUPAC: InChI=1S/C4H11N5/c1-9(2)4(7)8-3(5)6/h1-2H3,(H5,5,6,7,8) CH$LINK: CAS 657-24-9 CH$LINK: INCHIKEY XZWYZXLIPXDOLR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000375; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Guanidines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016416.txt b/BAFG/MSBNK-BAFG-CSL23111016416.txt index 2b773dae686..db1aadf57c1 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016416.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016416.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C(=N)N=C(N)N CH$IUPAC: InChI=1S/C4H11N5/c1-9(2)4(7)8-3(5)6/h1-2H3,(H5,5,6,7,8) CH$LINK: CAS 657-24-9 CH$LINK: INCHIKEY XZWYZXLIPXDOLR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000375; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Guanidines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016417.txt b/BAFG/MSBNK-BAFG-CSL23111016417.txt index 19dad150d8b..8abb317316a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016417.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016417.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C(=N)N=C(N)N CH$IUPAC: InChI=1S/C4H11N5/c1-9(2)4(7)8-3(5)6/h1-2H3,(H5,5,6,7,8) CH$LINK: CAS 657-24-9 CH$LINK: INCHIKEY XZWYZXLIPXDOLR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000375; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Guanidines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016418.txt b/BAFG/MSBNK-BAFG-CSL23111016418.txt index b0e69e183d5..b7400c590ce 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016418.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016418.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C(=N)N=C(N)N CH$IUPAC: InChI=1S/C4H11N5/c1-9(2)4(7)8-3(5)6/h1-2H3,(H5,5,6,7,8) CH$LINK: CAS 657-24-9 CH$LINK: INCHIKEY XZWYZXLIPXDOLR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000375; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Guanidines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016419.txt b/BAFG/MSBNK-BAFG-CSL23111016419.txt index 821c9057edb..0208d576e6f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016419.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016419.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C(=N)N=C(N)N CH$IUPAC: InChI=1S/C4H11N5/c1-9(2)4(7)8-3(5)6/h1-2H3,(H5,5,6,7,8) CH$LINK: CAS 657-24-9 CH$LINK: INCHIKEY XZWYZXLIPXDOLR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000375; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Guanidines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016420.txt b/BAFG/MSBNK-BAFG-CSL23111016420.txt index f22f54b1a38..58f147894c3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016420.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016420.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C(=N)N=C(N)N CH$IUPAC: InChI=1S/C4H11N5/c1-9(2)4(7)8-3(5)6/h1-2H3,(H5,5,6,7,8) CH$LINK: CAS 657-24-9 CH$LINK: INCHIKEY XZWYZXLIPXDOLR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000375; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Guanidines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016421.txt b/BAFG/MSBNK-BAFG-CSL23111016421.txt index 1f06402156b..67e1b261a23 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016421.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016421.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC1=C(C2=CC=CC=C2C=C1)C(=O)NC3C4N(C3=O)C(C(S4)(C)C)C(=O)O CH$IUPAC: InChI=1S/C21H22N2O5S/c1-4-28-13-10-9-11-7-5-6-8-12(11)14(13)17(24)22-15-18(25)23-16(20(26)27)21(2,3)29-19(15)23/h5-10,15-16,19H,4H2,1-3H3,(H,22,24)(H,26,27) CH$LINK: CAS 147-52-4 CH$LINK: INCHIKEY GPXLMGHLHQJAGZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016422.txt b/BAFG/MSBNK-BAFG-CSL23111016422.txt index 8b38a04a9f4..1d6b6981a65 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016422.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016422.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC1=C(C2=CC=CC=C2C=C1)C(=O)NC3C4N(C3=O)C(C(S4)(C)C)C(=O)O CH$IUPAC: InChI=1S/C21H22N2O5S/c1-4-28-13-10-9-11-7-5-6-8-12(11)14(13)17(24)22-15-18(25)23-16(20(26)27)21(2,3)29-19(15)23/h5-10,15-16,19H,4H2,1-3H3,(H,22,24)(H,26,27) CH$LINK: CAS 147-52-4 CH$LINK: INCHIKEY GPXLMGHLHQJAGZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016423.txt b/BAFG/MSBNK-BAFG-CSL23111016423.txt index d103bb67b7e..3386b8cc032 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016423.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016423.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC1=C(C2=CC=CC=C2C=C1)C(=O)NC3C4N(C3=O)C(C(S4)(C)C)C(=O)O CH$IUPAC: InChI=1S/C21H22N2O5S/c1-4-28-13-10-9-11-7-5-6-8-12(11)14(13)17(24)22-15-18(25)23-16(20(26)27)21(2,3)29-19(15)23/h5-10,15-16,19H,4H2,1-3H3,(H,22,24)(H,26,27) CH$LINK: CAS 147-52-4 CH$LINK: INCHIKEY GPXLMGHLHQJAGZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016424.txt b/BAFG/MSBNK-BAFG-CSL23111016424.txt index 65f5ecbf8da..699c1e6dfa8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016424.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016424.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC1=C(C2=CC=CC=C2C=C1)C(=O)NC3C4N(C3=O)C(C(S4)(C)C)C(=O)O CH$IUPAC: InChI=1S/C21H22N2O5S/c1-4-28-13-10-9-11-7-5-6-8-12(11)14(13)17(24)22-15-18(25)23-16(20(26)27)21(2,3)29-19(15)23/h5-10,15-16,19H,4H2,1-3H3,(H,22,24)(H,26,27) CH$LINK: CAS 147-52-4 CH$LINK: INCHIKEY GPXLMGHLHQJAGZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016425.txt b/BAFG/MSBNK-BAFG-CSL23111016425.txt index 60685ab3d34..a8205aa2cab 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016425.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016425.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC1=C(C2=CC=CC=C2C=C1)C(=O)NC3C4N(C3=O)C(C(S4)(C)C)C(=O)O CH$IUPAC: InChI=1S/C21H22N2O5S/c1-4-28-13-10-9-11-7-5-6-8-12(11)14(13)17(24)22-15-18(25)23-16(20(26)27)21(2,3)29-19(15)23/h5-10,15-16,19H,4H2,1-3H3,(H,22,24)(H,26,27) CH$LINK: CAS 147-52-4 CH$LINK: INCHIKEY GPXLMGHLHQJAGZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016426.txt b/BAFG/MSBNK-BAFG-CSL23111016426.txt index f50b4e53737..c1223f7ce0c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016426.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016426.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC1=C(C2=CC=CC=C2C=C1)C(=O)NC3C4N(C3=O)C(C(S4)(C)C)C(=O)O CH$IUPAC: InChI=1S/C21H22N2O5S/c1-4-28-13-10-9-11-7-5-6-8-12(11)14(13)17(24)22-15-18(25)23-16(20(26)27)21(2,3)29-19(15)23/h5-10,15-16,19H,4H2,1-3H3,(H,22,24)(H,26,27) CH$LINK: CAS 147-52-4 CH$LINK: INCHIKEY GPXLMGHLHQJAGZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016427.txt b/BAFG/MSBNK-BAFG-CSL23111016427.txt index b88a3f9e113..35d947fce2d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016427.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016427.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC1=C(C2=CC=CC=C2C=C1)C(=O)NC3C4N(C3=O)C(C(S4)(C)C)C(=O)O CH$IUPAC: InChI=1S/C21H22N2O5S/c1-4-28-13-10-9-11-7-5-6-8-12(11)14(13)17(24)22-15-18(25)23-16(20(26)27)21(2,3)29-19(15)23/h5-10,15-16,19H,4H2,1-3H3,(H,22,24)(H,26,27) CH$LINK: CAS 147-52-4 CH$LINK: INCHIKEY GPXLMGHLHQJAGZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016428.txt b/BAFG/MSBNK-BAFG-CSL23111016428.txt index 635577d7d2c..ef9176cf7d2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016428.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016428.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC1=C(C2=CC=CC=C2C=C1)C(=O)NC3C4N(C3=O)C(C(S4)(C)C)C(=O)O CH$IUPAC: InChI=1S/C21H22N2O5S/c1-4-28-13-10-9-11-7-5-6-8-12(11)14(13)17(24)22-15-18(25)23-16(20(26)27)21(2,3)29-19(15)23/h5-10,15-16,19H,4H2,1-3H3,(H,22,24)(H,26,27) CH$LINK: CAS 147-52-4 CH$LINK: INCHIKEY GPXLMGHLHQJAGZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016429.txt b/BAFG/MSBNK-BAFG-CSL23111016429.txt index 097fbb0d4e2..e127705a07a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016429.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016429.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC1=C(C2=CC=CC=C2C=C1)C(=O)NC3C4N(C3=O)C(C(S4)(C)C)C(=O)O CH$IUPAC: InChI=1S/C21H22N2O5S/c1-4-28-13-10-9-11-7-5-6-8-12(11)14(13)17(24)22-15-18(25)23-16(20(26)27)21(2,3)29-19(15)23/h5-10,15-16,19H,4H2,1-3H3,(H,22,24)(H,26,27) CH$LINK: CAS 147-52-4 CH$LINK: INCHIKEY GPXLMGHLHQJAGZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016430.txt b/BAFG/MSBNK-BAFG-CSL23111016430.txt index 07ee4c5a778..86dfaaddec3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016430.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016430.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC1=C(C2=CC=CC=C2C=C1)C(=O)NC3C4N(C3=O)C(C(S4)(C)C)C(=O)O CH$IUPAC: InChI=1S/C21H22N2O5S/c1-4-28-13-10-9-11-7-5-6-8-12(11)14(13)17(24)22-15-18(25)23-16(20(26)27)21(2,3)29-19(15)23/h5-10,15-16,19H,4H2,1-3H3,(H,22,24)(H,26,27) CH$LINK: CAS 147-52-4 CH$LINK: INCHIKEY GPXLMGHLHQJAGZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016431.txt b/BAFG/MSBNK-BAFG-CSL23111016431.txt index 182c3c0d68f..eb31c78a0b3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016431.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016431.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC1=C(C2=CC=CC=C2C=C1)C(=O)NC3C4N(C3=O)C(C(S4)(C)C)C(=O)O CH$IUPAC: InChI=1S/C21H22N2O5S/c1-4-28-13-10-9-11-7-5-6-8-12(11)14(13)17(24)22-15-18(25)23-16(20(26)27)21(2,3)29-19(15)23/h5-10,15-16,19H,4H2,1-3H3,(H,22,24)(H,26,27) CH$LINK: CAS 147-52-4 CH$LINK: INCHIKEY GPXLMGHLHQJAGZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016432.txt b/BAFG/MSBNK-BAFG-CSL23111016432.txt index 55881b1f017..09bee48dab9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016432.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016432.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC1=C(C2=CC=CC=C2C=C1)C(=O)NC3C4N(C3=O)C(C(S4)(C)C)C(=O)O CH$IUPAC: InChI=1S/C21H22N2O5S/c1-4-28-13-10-9-11-7-5-6-8-12(11)14(13)17(24)22-15-18(25)23-16(20(26)27)21(2,3)29-19(15)23/h5-10,15-16,19H,4H2,1-3H3,(H,22,24)(H,26,27) CH$LINK: CAS 147-52-4 CH$LINK: INCHIKEY GPXLMGHLHQJAGZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016433.txt b/BAFG/MSBNK-BAFG-CSL23111016433.txt index 24c122a0b35..ec55f12f3e3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016433.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016433.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC1=C(C2=CC=CC=C2C=C1)C(=O)NC3C4N(C3=O)C(C(S4)(C)C)C(=O)O CH$IUPAC: InChI=1S/C21H22N2O5S/c1-4-28-13-10-9-11-7-5-6-8-12(11)14(13)17(24)22-15-18(25)23-16(20(26)27)21(2,3)29-19(15)23/h5-10,15-16,19H,4H2,1-3H3,(H,22,24)(H,26,27) CH$LINK: CAS 147-52-4 CH$LINK: INCHIKEY GPXLMGHLHQJAGZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016434.txt b/BAFG/MSBNK-BAFG-CSL23111016434.txt index 4ebdbcd98e1..1d19f540fe4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016434.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016434.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC1=C(C2=CC=CC=C2C=C1)C(=O)NC3C4N(C3=O)C(C(S4)(C)C)C(=O)O CH$IUPAC: InChI=1S/C21H22N2O5S/c1-4-28-13-10-9-11-7-5-6-8-12(11)14(13)17(24)22-15-18(25)23-16(20(26)27)21(2,3)29-19(15)23/h5-10,15-16,19H,4H2,1-3H3,(H,22,24)(H,26,27) CH$LINK: CAS 147-52-4 CH$LINK: INCHIKEY GPXLMGHLHQJAGZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016435.txt b/BAFG/MSBNK-BAFG-CSL23111016435.txt index 422cf554721..a417766ec82 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016435.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016435.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC1=C(C2=CC=CC=C2C=C1)C(=O)NC3C4N(C3=O)C(C(S4)(C)C)C(=O)O CH$IUPAC: InChI=1S/C21H22N2O5S/c1-4-28-13-10-9-11-7-5-6-8-12(11)14(13)17(24)22-15-18(25)23-16(20(26)27)21(2,3)29-19(15)23/h5-10,15-16,19H,4H2,1-3H3,(H,22,24)(H,26,27) CH$LINK: CAS 147-52-4 CH$LINK: INCHIKEY GPXLMGHLHQJAGZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016436.txt b/BAFG/MSBNK-BAFG-CSL23111016436.txt index 56b5c87fd57..2dede5275e7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016436.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016436.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC1=C(C2=CC=CC=C2C=C1)C(=O)NC3C4N(C3=O)C(C(S4)(C)C)C(=O)O CH$IUPAC: InChI=1S/C21H22N2O5S/c1-4-28-13-10-9-11-7-5-6-8-12(11)14(13)17(24)22-15-18(25)23-16(20(26)27)21(2,3)29-19(15)23/h5-10,15-16,19H,4H2,1-3H3,(H,22,24)(H,26,27) CH$LINK: CAS 147-52-4 CH$LINK: INCHIKEY GPXLMGHLHQJAGZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016437.txt b/BAFG/MSBNK-BAFG-CSL23111016437.txt index 4d4595e5d07..627fab567db 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016437.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016437.txt @@ -14,6 +14,7 @@ CH$SMILES: CN(C)C1=CC(=CC=C1)O CH$IUPAC: InChI=1S/C8H11NO/c1-9(2)7-4-3-5-8(10)6-7/h3-6,10H,1-2H3 CH$LINK: CAS 99-07-0 CH$LINK: INCHIKEY MESJRHHDBDCQTH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016438.txt b/BAFG/MSBNK-BAFG-CSL23111016438.txt index 57b87c8db7c..e23db552f79 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016438.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016438.txt @@ -14,6 +14,7 @@ CH$SMILES: CN(C)C1=CC(=CC=C1)O CH$IUPAC: InChI=1S/C8H11NO/c1-9(2)7-4-3-5-8(10)6-7/h3-6,10H,1-2H3 CH$LINK: CAS 99-07-0 CH$LINK: INCHIKEY MESJRHHDBDCQTH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016439.txt b/BAFG/MSBNK-BAFG-CSL23111016439.txt index c05654beefd..1856a27f0d0 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016439.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016439.txt @@ -14,6 +14,7 @@ CH$SMILES: CN(C)C1=CC(=CC=C1)O CH$IUPAC: InChI=1S/C8H11NO/c1-9(2)7-4-3-5-8(10)6-7/h3-6,10H,1-2H3 CH$LINK: CAS 99-07-0 CH$LINK: INCHIKEY MESJRHHDBDCQTH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016440.txt b/BAFG/MSBNK-BAFG-CSL23111016440.txt index 219c76d6989..1977b6ecb41 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016440.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016440.txt @@ -14,6 +14,7 @@ CH$SMILES: CN(C)C1=CC(=CC=C1)O CH$IUPAC: InChI=1S/C8H11NO/c1-9(2)7-4-3-5-8(10)6-7/h3-6,10H,1-2H3 CH$LINK: CAS 99-07-0 CH$LINK: INCHIKEY MESJRHHDBDCQTH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016441.txt b/BAFG/MSBNK-BAFG-CSL23111016441.txt index 7fd3029d4ba..d176c445f23 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016441.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016441.txt @@ -14,6 +14,7 @@ CH$SMILES: CN(C)C1=CC(=CC=C1)O CH$IUPAC: InChI=1S/C8H11NO/c1-9(2)7-4-3-5-8(10)6-7/h3-6,10H,1-2H3 CH$LINK: CAS 99-07-0 CH$LINK: INCHIKEY MESJRHHDBDCQTH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016442.txt b/BAFG/MSBNK-BAFG-CSL23111016442.txt index 4f7b3cf9131..bd75461cace 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016442.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016442.txt @@ -14,6 +14,7 @@ CH$SMILES: CN(C)C1=CC(=CC=C1)O CH$IUPAC: InChI=1S/C8H11NO/c1-9(2)7-4-3-5-8(10)6-7/h3-6,10H,1-2H3 CH$LINK: CAS 99-07-0 CH$LINK: INCHIKEY MESJRHHDBDCQTH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016443.txt b/BAFG/MSBNK-BAFG-CSL23111016443.txt index b6f198e6c77..2cc51d5880b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016443.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016443.txt @@ -14,6 +14,7 @@ CH$SMILES: CN(C)C1=CC(=CC=C1)O CH$IUPAC: InChI=1S/C8H11NO/c1-9(2)7-4-3-5-8(10)6-7/h3-6,10H,1-2H3 CH$LINK: CAS 99-07-0 CH$LINK: INCHIKEY MESJRHHDBDCQTH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016444.txt b/BAFG/MSBNK-BAFG-CSL23111016444.txt index 7a214419e29..e9d9b9f2f97 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016444.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016444.txt @@ -14,6 +14,7 @@ CH$SMILES: CN(C)C1=CC(=CC=C1)O CH$IUPAC: InChI=1S/C8H11NO/c1-9(2)7-4-3-5-8(10)6-7/h3-6,10H,1-2H3 CH$LINK: CAS 99-07-0 CH$LINK: INCHIKEY MESJRHHDBDCQTH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016445.txt b/BAFG/MSBNK-BAFG-CSL23111016445.txt index e4c6f75294f..65a69ccae20 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016445.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016445.txt @@ -14,6 +14,7 @@ CH$SMILES: CN(C)C1=CC(=CC=C1)O CH$IUPAC: InChI=1S/C8H11NO/c1-9(2)7-4-3-5-8(10)6-7/h3-6,10H,1-2H3 CH$LINK: CAS 99-07-0 CH$LINK: INCHIKEY MESJRHHDBDCQTH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016446.txt b/BAFG/MSBNK-BAFG-CSL23111016446.txt index d99bc73ab12..38743fa9786 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016446.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016446.txt @@ -14,6 +14,7 @@ CH$SMILES: CN(C)C1=CC(=CC=C1)O CH$IUPAC: InChI=1S/C8H11NO/c1-9(2)7-4-3-5-8(10)6-7/h3-6,10H,1-2H3 CH$LINK: CAS 99-07-0 CH$LINK: INCHIKEY MESJRHHDBDCQTH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016447.txt b/BAFG/MSBNK-BAFG-CSL23111016447.txt index 1c3607171ba..3250b223445 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016447.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016447.txt @@ -14,6 +14,7 @@ CH$SMILES: CN(C)C1=CC(=CC=C1)O CH$IUPAC: InChI=1S/C8H11NO/c1-9(2)7-4-3-5-8(10)6-7/h3-6,10H,1-2H3 CH$LINK: CAS 99-07-0 CH$LINK: INCHIKEY MESJRHHDBDCQTH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016448.txt b/BAFG/MSBNK-BAFG-CSL23111016448.txt index 84e240f23b0..01638954254 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016448.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016448.txt @@ -14,6 +14,7 @@ CH$SMILES: CN(C)C1=CC(=CC=C1)O CH$IUPAC: InChI=1S/C8H11NO/c1-9(2)7-4-3-5-8(10)6-7/h3-6,10H,1-2H3 CH$LINK: CAS 99-07-0 CH$LINK: INCHIKEY MESJRHHDBDCQTH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016449.txt b/BAFG/MSBNK-BAFG-CSL23111016449.txt index d166f891692..6f15f8a2967 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016449.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016449.txt @@ -14,6 +14,7 @@ CH$SMILES: CN(C)C1=CC(=CC=C1)O CH$IUPAC: InChI=1S/C8H11NO/c1-9(2)7-4-3-5-8(10)6-7/h3-6,10H,1-2H3 CH$LINK: CAS 99-07-0 CH$LINK: INCHIKEY MESJRHHDBDCQTH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016450.txt b/BAFG/MSBNK-BAFG-CSL23111016450.txt index 3a39fb1d292..b3eed78787c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016450.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016450.txt @@ -14,6 +14,7 @@ CH$SMILES: CN(C)C1=CC(=CC=C1)O CH$IUPAC: InChI=1S/C8H11NO/c1-9(2)7-4-3-5-8(10)6-7/h3-6,10H,1-2H3 CH$LINK: CAS 99-07-0 CH$LINK: INCHIKEY MESJRHHDBDCQTH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016451.txt b/BAFG/MSBNK-BAFG-CSL23111016451.txt index f45684dc5c3..e0d824c197b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016451.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016451.txt @@ -14,6 +14,7 @@ CH$SMILES: CN(C)C1=CC(=CC=C1)O CH$IUPAC: InChI=1S/C8H11NO/c1-9(2)7-4-3-5-8(10)6-7/h3-6,10H,1-2H3 CH$LINK: CAS 99-07-0 CH$LINK: INCHIKEY MESJRHHDBDCQTH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016452.txt b/BAFG/MSBNK-BAFG-CSL23111016452.txt index 6c080d879e6..d190c83de88 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016452.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016452.txt @@ -14,6 +14,7 @@ CH$SMILES: CN(C)C1=CC(=CC=C1)O CH$IUPAC: InChI=1S/C8H11NO/c1-9(2)7-4-3-5-8(10)6-7/h3-6,10H,1-2H3 CH$LINK: CAS 99-07-0 CH$LINK: INCHIKEY MESJRHHDBDCQTH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016453.txt b/BAFG/MSBNK-BAFG-CSL23111016453.txt index 885ea7397d0..e2f33141eee 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016453.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016453.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NC CH$IUPAC: InChI=1S/C12H15N3O/c1-9-11(13-2)12(16)15(14(9)3)10-7-5-4-6-8-10/h4-8,13H,1-3H3 CH$LINK: CAS 519-98-2 CH$LINK: INCHIKEY JILCEWWZTBBOFS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000087; Organic compounds; Organoheterocyclic compounds; Azoles; Pyrazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016454.txt b/BAFG/MSBNK-BAFG-CSL23111016454.txt index 1027c2a0990..7f9c8829a6a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016454.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016454.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NC CH$IUPAC: InChI=1S/C12H15N3O/c1-9-11(13-2)12(16)15(14(9)3)10-7-5-4-6-8-10/h4-8,13H,1-3H3 CH$LINK: CAS 519-98-2 CH$LINK: INCHIKEY JILCEWWZTBBOFS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000087; Organic compounds; Organoheterocyclic compounds; Azoles; Pyrazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016455.txt b/BAFG/MSBNK-BAFG-CSL23111016455.txt index 04024364b63..e0468b1d2e1 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016455.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016455.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NC CH$IUPAC: InChI=1S/C12H15N3O/c1-9-11(13-2)12(16)15(14(9)3)10-7-5-4-6-8-10/h4-8,13H,1-3H3 CH$LINK: CAS 519-98-2 CH$LINK: INCHIKEY JILCEWWZTBBOFS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000087; Organic compounds; Organoheterocyclic compounds; Azoles; Pyrazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016456.txt b/BAFG/MSBNK-BAFG-CSL23111016456.txt index ddf1c09e4ef..707e7d3a5c6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016456.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016456.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NC CH$IUPAC: InChI=1S/C12H15N3O/c1-9-11(13-2)12(16)15(14(9)3)10-7-5-4-6-8-10/h4-8,13H,1-3H3 CH$LINK: CAS 519-98-2 CH$LINK: INCHIKEY JILCEWWZTBBOFS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000087; Organic compounds; Organoheterocyclic compounds; Azoles; Pyrazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016457.txt b/BAFG/MSBNK-BAFG-CSL23111016457.txt index 2f77abcbf25..cd7b0b014f7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016457.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016457.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NC CH$IUPAC: InChI=1S/C12H15N3O/c1-9-11(13-2)12(16)15(14(9)3)10-7-5-4-6-8-10/h4-8,13H,1-3H3 CH$LINK: CAS 519-98-2 CH$LINK: INCHIKEY JILCEWWZTBBOFS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000087; Organic compounds; Organoheterocyclic compounds; Azoles; Pyrazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016458.txt b/BAFG/MSBNK-BAFG-CSL23111016458.txt index a9be7615afe..f17a0765966 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016458.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016458.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NC CH$IUPAC: InChI=1S/C12H15N3O/c1-9-11(13-2)12(16)15(14(9)3)10-7-5-4-6-8-10/h4-8,13H,1-3H3 CH$LINK: CAS 519-98-2 CH$LINK: INCHIKEY JILCEWWZTBBOFS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000087; Organic compounds; Organoheterocyclic compounds; Azoles; Pyrazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016459.txt b/BAFG/MSBNK-BAFG-CSL23111016459.txt index e38de55a41a..e30fb8b9a2d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016459.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016459.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NC CH$IUPAC: InChI=1S/C12H15N3O/c1-9-11(13-2)12(16)15(14(9)3)10-7-5-4-6-8-10/h4-8,13H,1-3H3 CH$LINK: CAS 519-98-2 CH$LINK: INCHIKEY JILCEWWZTBBOFS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000087; Organic compounds; Organoheterocyclic compounds; Azoles; Pyrazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016460.txt b/BAFG/MSBNK-BAFG-CSL23111016460.txt index f8dbfc48fe9..ce16fdaf4ec 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016460.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016460.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NC CH$IUPAC: InChI=1S/C12H15N3O/c1-9-11(13-2)12(16)15(14(9)3)10-7-5-4-6-8-10/h4-8,13H,1-3H3 CH$LINK: CAS 519-98-2 CH$LINK: INCHIKEY JILCEWWZTBBOFS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000087; Organic compounds; Organoheterocyclic compounds; Azoles; Pyrazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016461.txt b/BAFG/MSBNK-BAFG-CSL23111016461.txt index c1d995499fd..2c1dfedbf69 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016461.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016461.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NC CH$IUPAC: InChI=1S/C12H15N3O/c1-9-11(13-2)12(16)15(14(9)3)10-7-5-4-6-8-10/h4-8,13H,1-3H3 CH$LINK: CAS 519-98-2 CH$LINK: INCHIKEY JILCEWWZTBBOFS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000087; Organic compounds; Organoheterocyclic compounds; Azoles; Pyrazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016462.txt b/BAFG/MSBNK-BAFG-CSL23111016462.txt index dc40f7058ab..2d17c58970d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016462.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016462.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NC CH$IUPAC: InChI=1S/C12H15N3O/c1-9-11(13-2)12(16)15(14(9)3)10-7-5-4-6-8-10/h4-8,13H,1-3H3 CH$LINK: CAS 519-98-2 CH$LINK: INCHIKEY JILCEWWZTBBOFS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000087; Organic compounds; Organoheterocyclic compounds; Azoles; Pyrazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016463.txt b/BAFG/MSBNK-BAFG-CSL23111016463.txt index 8c0f023118a..436c04a6e6b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016463.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016463.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NC CH$IUPAC: InChI=1S/C12H15N3O/c1-9-11(13-2)12(16)15(14(9)3)10-7-5-4-6-8-10/h4-8,13H,1-3H3 CH$LINK: CAS 519-98-2 CH$LINK: INCHIKEY JILCEWWZTBBOFS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000087; Organic compounds; Organoheterocyclic compounds; Azoles; Pyrazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016464.txt b/BAFG/MSBNK-BAFG-CSL23111016464.txt index 8c9af9221aa..eb4cebf9ff1 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016464.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016464.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NC CH$IUPAC: InChI=1S/C12H15N3O/c1-9-11(13-2)12(16)15(14(9)3)10-7-5-4-6-8-10/h4-8,13H,1-3H3 CH$LINK: CAS 519-98-2 CH$LINK: INCHIKEY JILCEWWZTBBOFS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000087; Organic compounds; Organoheterocyclic compounds; Azoles; Pyrazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016465.txt b/BAFG/MSBNK-BAFG-CSL23111016465.txt index db5cfde1307..eb2240ed922 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016465.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016465.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NC CH$IUPAC: InChI=1S/C12H15N3O/c1-9-11(13-2)12(16)15(14(9)3)10-7-5-4-6-8-10/h4-8,13H,1-3H3 CH$LINK: CAS 519-98-2 CH$LINK: INCHIKEY JILCEWWZTBBOFS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000087; Organic compounds; Organoheterocyclic compounds; Azoles; Pyrazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016466.txt b/BAFG/MSBNK-BAFG-CSL23111016466.txt index b0f50d7b326..e8dc4b22b09 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016466.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016466.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NC CH$IUPAC: InChI=1S/C12H15N3O/c1-9-11(13-2)12(16)15(14(9)3)10-7-5-4-6-8-10/h4-8,13H,1-3H3 CH$LINK: CAS 519-98-2 CH$LINK: INCHIKEY JILCEWWZTBBOFS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000087; Organic compounds; Organoheterocyclic compounds; Azoles; Pyrazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016467.txt b/BAFG/MSBNK-BAFG-CSL23111016467.txt index 63c33fcd6b2..62c2d885a78 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016467.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016467.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NC CH$IUPAC: InChI=1S/C12H15N3O/c1-9-11(13-2)12(16)15(14(9)3)10-7-5-4-6-8-10/h4-8,13H,1-3H3 CH$LINK: CAS 519-98-2 CH$LINK: INCHIKEY JILCEWWZTBBOFS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000087; Organic compounds; Organoheterocyclic compounds; Azoles; Pyrazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016468.txt b/BAFG/MSBNK-BAFG-CSL23111016468.txt index b576c6bfedf..77b9435dd64 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016468.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016468.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NC CH$IUPAC: InChI=1S/C12H15N3O/c1-9-11(13-2)12(16)15(14(9)3)10-7-5-4-6-8-10/h4-8,13H,1-3H3 CH$LINK: CAS 519-98-2 CH$LINK: INCHIKEY JILCEWWZTBBOFS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000087; Organic compounds; Organoheterocyclic compounds; Azoles; Pyrazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016469.txt b/BAFG/MSBNK-BAFG-CSL23111016469.txt index 65f93c8d926..ffce48844ad 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016469.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016469.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(CC(=O)CC(N1)(C)C)C CH$IUPAC: InChI=1S/C9H17NO/c1-8(2)5-7(11)6-9(3,4)10-8/h10H,5-6H2,1-4H3 CH$LINK: CAS 826-36-8 CH$LINK: INCHIKEY JWUXJYZVKZKLTJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001581; Organic compounds; Organoheterocyclic compounds; Piperidines; Piperidinones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016470.txt b/BAFG/MSBNK-BAFG-CSL23111016470.txt index 8d579616912..9b26f2c699a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016470.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016470.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(CC(=O)CC(N1)(C)C)C CH$IUPAC: InChI=1S/C9H17NO/c1-8(2)5-7(11)6-9(3,4)10-8/h10H,5-6H2,1-4H3 CH$LINK: CAS 826-36-8 CH$LINK: INCHIKEY JWUXJYZVKZKLTJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001581; Organic compounds; Organoheterocyclic compounds; Piperidines; Piperidinones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016471.txt b/BAFG/MSBNK-BAFG-CSL23111016471.txt index e00f4932aca..20ee8418520 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016471.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016471.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(CC(=O)CC(N1)(C)C)C CH$IUPAC: InChI=1S/C9H17NO/c1-8(2)5-7(11)6-9(3,4)10-8/h10H,5-6H2,1-4H3 CH$LINK: CAS 826-36-8 CH$LINK: INCHIKEY JWUXJYZVKZKLTJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001581; Organic compounds; Organoheterocyclic compounds; Piperidines; Piperidinones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016472.txt b/BAFG/MSBNK-BAFG-CSL23111016472.txt index f6786c07e67..fed2cb32a49 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016472.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016472.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(CC(=O)CC(N1)(C)C)C CH$IUPAC: InChI=1S/C9H17NO/c1-8(2)5-7(11)6-9(3,4)10-8/h10H,5-6H2,1-4H3 CH$LINK: CAS 826-36-8 CH$LINK: INCHIKEY JWUXJYZVKZKLTJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001581; Organic compounds; Organoheterocyclic compounds; Piperidines; Piperidinones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016473.txt b/BAFG/MSBNK-BAFG-CSL23111016473.txt index 6047d22e94b..7227a2a97f7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016473.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016473.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(CC(=O)CC(N1)(C)C)C CH$IUPAC: InChI=1S/C9H17NO/c1-8(2)5-7(11)6-9(3,4)10-8/h10H,5-6H2,1-4H3 CH$LINK: CAS 826-36-8 CH$LINK: INCHIKEY JWUXJYZVKZKLTJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001581; Organic compounds; Organoheterocyclic compounds; Piperidines; Piperidinones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016474.txt b/BAFG/MSBNK-BAFG-CSL23111016474.txt index 5c8294a7bde..e72020ff19e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016474.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016474.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(CC(=O)CC(N1)(C)C)C CH$IUPAC: InChI=1S/C9H17NO/c1-8(2)5-7(11)6-9(3,4)10-8/h10H,5-6H2,1-4H3 CH$LINK: CAS 826-36-8 CH$LINK: INCHIKEY JWUXJYZVKZKLTJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001581; Organic compounds; Organoheterocyclic compounds; Piperidines; Piperidinones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016475.txt b/BAFG/MSBNK-BAFG-CSL23111016475.txt index 8faaed257ac..81ac8d0420d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016475.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016475.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(CC(=O)CC(N1)(C)C)C CH$IUPAC: InChI=1S/C9H17NO/c1-8(2)5-7(11)6-9(3,4)10-8/h10H,5-6H2,1-4H3 CH$LINK: CAS 826-36-8 CH$LINK: INCHIKEY JWUXJYZVKZKLTJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001581; Organic compounds; Organoheterocyclic compounds; Piperidines; Piperidinones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016476.txt b/BAFG/MSBNK-BAFG-CSL23111016476.txt index 22ad0ea01de..fe1ea4518ed 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016476.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016476.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(CC(=O)CC(N1)(C)C)C CH$IUPAC: InChI=1S/C9H17NO/c1-8(2)5-7(11)6-9(3,4)10-8/h10H,5-6H2,1-4H3 CH$LINK: CAS 826-36-8 CH$LINK: INCHIKEY JWUXJYZVKZKLTJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001581; Organic compounds; Organoheterocyclic compounds; Piperidines; Piperidinones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016477.txt b/BAFG/MSBNK-BAFG-CSL23111016477.txt index b131681780b..7a31a1ac2c1 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016477.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016477.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(CC(=O)CC(N1)(C)C)C CH$IUPAC: InChI=1S/C9H17NO/c1-8(2)5-7(11)6-9(3,4)10-8/h10H,5-6H2,1-4H3 CH$LINK: CAS 826-36-8 CH$LINK: INCHIKEY JWUXJYZVKZKLTJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001581; Organic compounds; Organoheterocyclic compounds; Piperidines; Piperidinones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016478.txt b/BAFG/MSBNK-BAFG-CSL23111016478.txt index ad15837ebdc..ddc491f2af8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016478.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016478.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(CC(=O)CC(N1)(C)C)C CH$IUPAC: InChI=1S/C9H17NO/c1-8(2)5-7(11)6-9(3,4)10-8/h10H,5-6H2,1-4H3 CH$LINK: CAS 826-36-8 CH$LINK: INCHIKEY JWUXJYZVKZKLTJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001581; Organic compounds; Organoheterocyclic compounds; Piperidines; Piperidinones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016479.txt b/BAFG/MSBNK-BAFG-CSL23111016479.txt index 5585d3691dc..8a79d88e165 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016479.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016479.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(CC(=O)CC(N1)(C)C)C CH$IUPAC: InChI=1S/C9H17NO/c1-8(2)5-7(11)6-9(3,4)10-8/h10H,5-6H2,1-4H3 CH$LINK: CAS 826-36-8 CH$LINK: INCHIKEY JWUXJYZVKZKLTJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001581; Organic compounds; Organoheterocyclic compounds; Piperidines; Piperidinones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016480.txt b/BAFG/MSBNK-BAFG-CSL23111016480.txt index 780233f23cd..08c48b89a0a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016480.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016480.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(CC(=O)CC(N1)(C)C)C CH$IUPAC: InChI=1S/C9H17NO/c1-8(2)5-7(11)6-9(3,4)10-8/h10H,5-6H2,1-4H3 CH$LINK: CAS 826-36-8 CH$LINK: INCHIKEY JWUXJYZVKZKLTJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001581; Organic compounds; Organoheterocyclic compounds; Piperidines; Piperidinones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016481.txt b/BAFG/MSBNK-BAFG-CSL23111016481.txt index a015c0d4940..4917915ef88 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016481.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016481.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(CC(=O)CC(N1)(C)C)C CH$IUPAC: InChI=1S/C9H17NO/c1-8(2)5-7(11)6-9(3,4)10-8/h10H,5-6H2,1-4H3 CH$LINK: CAS 826-36-8 CH$LINK: INCHIKEY JWUXJYZVKZKLTJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001581; Organic compounds; Organoheterocyclic compounds; Piperidines; Piperidinones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016482.txt b/BAFG/MSBNK-BAFG-CSL23111016482.txt index b75f68e91ea..7e18d062cd6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016482.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016482.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(CC(=O)CC(N1)(C)C)C CH$IUPAC: InChI=1S/C9H17NO/c1-8(2)5-7(11)6-9(3,4)10-8/h10H,5-6H2,1-4H3 CH$LINK: CAS 826-36-8 CH$LINK: INCHIKEY JWUXJYZVKZKLTJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001581; Organic compounds; Organoheterocyclic compounds; Piperidines; Piperidinones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016483.txt b/BAFG/MSBNK-BAFG-CSL23111016483.txt index af83f83bc78..0584470d380 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016483.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016483.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(CC(=O)CC(N1)(C)C)C CH$IUPAC: InChI=1S/C9H17NO/c1-8(2)5-7(11)6-9(3,4)10-8/h10H,5-6H2,1-4H3 CH$LINK: CAS 826-36-8 CH$LINK: INCHIKEY JWUXJYZVKZKLTJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001581; Organic compounds; Organoheterocyclic compounds; Piperidines; Piperidinones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016484.txt b/BAFG/MSBNK-BAFG-CSL23111016484.txt index 876f0de3434..e3ef37fc632 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016484.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016484.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(CC(=O)CC(N1)(C)C)C CH$IUPAC: InChI=1S/C9H17NO/c1-8(2)5-7(11)6-9(3,4)10-8/h10H,5-6H2,1-4H3 CH$LINK: CAS 826-36-8 CH$LINK: INCHIKEY JWUXJYZVKZKLTJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001581; Organic compounds; Organoheterocyclic compounds; Piperidines; Piperidinones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016485.txt b/BAFG/MSBNK-BAFG-CSL23111016485.txt index 2c77c9bc928..eb6d5120985 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016485.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016485.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=CC(=NO1)N CH$IUPAC: InChI=1S/C4H6N2O/c1-3-2-4(5)6-7-3/h2H,1H3,(H2,5,6) CH$LINK: CAS 1072-67-9 CH$LINK: INCHIKEY FKPXGNGUVSHWQQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003886; Organic compounds; Organoheterocyclic compounds; Imidolactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016486.txt b/BAFG/MSBNK-BAFG-CSL23111016486.txt index cb8ee821305..debf159512c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016486.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016486.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=CC(=NO1)N CH$IUPAC: InChI=1S/C4H6N2O/c1-3-2-4(5)6-7-3/h2H,1H3,(H2,5,6) CH$LINK: CAS 1072-67-9 CH$LINK: INCHIKEY FKPXGNGUVSHWQQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003886; Organic compounds; Organoheterocyclic compounds; Imidolactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016487.txt b/BAFG/MSBNK-BAFG-CSL23111016487.txt index a3b1894d901..c4b2f07a2b2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016487.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016487.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=CC(=NO1)N CH$IUPAC: InChI=1S/C4H6N2O/c1-3-2-4(5)6-7-3/h2H,1H3,(H2,5,6) CH$LINK: CAS 1072-67-9 CH$LINK: INCHIKEY FKPXGNGUVSHWQQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003886; Organic compounds; Organoheterocyclic compounds; Imidolactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016488.txt b/BAFG/MSBNK-BAFG-CSL23111016488.txt index be68bdf6aa2..b0eef559e0c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016488.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016488.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=CC(=NO1)N CH$IUPAC: InChI=1S/C4H6N2O/c1-3-2-4(5)6-7-3/h2H,1H3,(H2,5,6) CH$LINK: CAS 1072-67-9 CH$LINK: INCHIKEY FKPXGNGUVSHWQQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003886; Organic compounds; Organoheterocyclic compounds; Imidolactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016489.txt b/BAFG/MSBNK-BAFG-CSL23111016489.txt index d43bd26a1b8..c440018f0fc 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016489.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016489.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=CC(=NO1)N CH$IUPAC: InChI=1S/C4H6N2O/c1-3-2-4(5)6-7-3/h2H,1H3,(H2,5,6) CH$LINK: CAS 1072-67-9 CH$LINK: INCHIKEY FKPXGNGUVSHWQQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003886; Organic compounds; Organoheterocyclic compounds; Imidolactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016490.txt b/BAFG/MSBNK-BAFG-CSL23111016490.txt index 71d67c3c716..854542dde27 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016490.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016490.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=CC(=NO1)N CH$IUPAC: InChI=1S/C4H6N2O/c1-3-2-4(5)6-7-3/h2H,1H3,(H2,5,6) CH$LINK: CAS 1072-67-9 CH$LINK: INCHIKEY FKPXGNGUVSHWQQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003886; Organic compounds; Organoheterocyclic compounds; Imidolactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016491.txt b/BAFG/MSBNK-BAFG-CSL23111016491.txt index 6e957776e75..4336a319a66 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016491.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016491.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=CC(=NO1)N CH$IUPAC: InChI=1S/C4H6N2O/c1-3-2-4(5)6-7-3/h2H,1H3,(H2,5,6) CH$LINK: CAS 1072-67-9 CH$LINK: INCHIKEY FKPXGNGUVSHWQQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003886; Organic compounds; Organoheterocyclic compounds; Imidolactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016492.txt b/BAFG/MSBNK-BAFG-CSL23111016492.txt index c1993ffe2b3..f271a5e6726 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016492.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016492.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=CC(=NO1)N CH$IUPAC: InChI=1S/C4H6N2O/c1-3-2-4(5)6-7-3/h2H,1H3,(H2,5,6) CH$LINK: CAS 1072-67-9 CH$LINK: INCHIKEY FKPXGNGUVSHWQQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003886; Organic compounds; Organoheterocyclic compounds; Imidolactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016493.txt b/BAFG/MSBNK-BAFG-CSL23111016493.txt index 1bc28cee4c9..9dc39ff149a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016493.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016493.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=CC(=NO1)N CH$IUPAC: InChI=1S/C4H6N2O/c1-3-2-4(5)6-7-3/h2H,1H3,(H2,5,6) CH$LINK: CAS 1072-67-9 CH$LINK: INCHIKEY FKPXGNGUVSHWQQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003886; Organic compounds; Organoheterocyclic compounds; Imidolactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016494.txt b/BAFG/MSBNK-BAFG-CSL23111016494.txt index 6af8878a1e5..8c0b2aeb46e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016494.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016494.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=CC(=NO1)N CH$IUPAC: InChI=1S/C4H6N2O/c1-3-2-4(5)6-7-3/h2H,1H3,(H2,5,6) CH$LINK: CAS 1072-67-9 CH$LINK: INCHIKEY FKPXGNGUVSHWQQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003886; Organic compounds; Organoheterocyclic compounds; Imidolactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016495.txt b/BAFG/MSBNK-BAFG-CSL23111016495.txt index 80d54eafe23..c7de149b21b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016495.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016495.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=CC(=NO1)N CH$IUPAC: InChI=1S/C4H6N2O/c1-3-2-4(5)6-7-3/h2H,1H3,(H2,5,6) CH$LINK: CAS 1072-67-9 CH$LINK: INCHIKEY FKPXGNGUVSHWQQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003886; Organic compounds; Organoheterocyclic compounds; Imidolactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016496.txt b/BAFG/MSBNK-BAFG-CSL23111016496.txt index 5c06760105b..b27bd917117 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016496.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016496.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C1=CC=C(C=C1)C(C2=CC=CC=C2)C3=CC=C(C=C3)N(C)C CH$IUPAC: InChI=1S/C23H26N2/c1-24(2)21-14-10-19(11-15-21)23(18-8-6-5-7-9-18)20-12-16-22(17-13-20)25(3)4/h5-17,23H,1-4H3 CH$LINK: CAS 129-73-7 CH$LINK: INCHIKEY WZKXBGJNNCGHIC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004524; Organic compounds; Benzenoids; Triphenyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016497.txt b/BAFG/MSBNK-BAFG-CSL23111016497.txt index 09ec5613640..105ecf59662 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016497.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016497.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C1=CC=C(C=C1)C(C2=CC=CC=C2)C3=CC=C(C=C3)N(C)C CH$IUPAC: InChI=1S/C23H26N2/c1-24(2)21-14-10-19(11-15-21)23(18-8-6-5-7-9-18)20-12-16-22(17-13-20)25(3)4/h5-17,23H,1-4H3 CH$LINK: CAS 129-73-7 CH$LINK: INCHIKEY WZKXBGJNNCGHIC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004524; Organic compounds; Benzenoids; Triphenyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016498.txt b/BAFG/MSBNK-BAFG-CSL23111016498.txt index a0f127e9194..4ea2caace34 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016498.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016498.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C1=CC=C(C=C1)C(C2=CC=CC=C2)C3=CC=C(C=C3)N(C)C CH$IUPAC: InChI=1S/C23H26N2/c1-24(2)21-14-10-19(11-15-21)23(18-8-6-5-7-9-18)20-12-16-22(17-13-20)25(3)4/h5-17,23H,1-4H3 CH$LINK: CAS 129-73-7 CH$LINK: INCHIKEY WZKXBGJNNCGHIC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004524; Organic compounds; Benzenoids; Triphenyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016499.txt b/BAFG/MSBNK-BAFG-CSL23111016499.txt index a7fa938358a..c78f7dd4656 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016499.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016499.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C1=CC=C(C=C1)C(C2=CC=CC=C2)C3=CC=C(C=C3)N(C)C CH$IUPAC: InChI=1S/C23H26N2/c1-24(2)21-14-10-19(11-15-21)23(18-8-6-5-7-9-18)20-12-16-22(17-13-20)25(3)4/h5-17,23H,1-4H3 CH$LINK: CAS 129-73-7 CH$LINK: INCHIKEY WZKXBGJNNCGHIC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004524; Organic compounds; Benzenoids; Triphenyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016500.txt b/BAFG/MSBNK-BAFG-CSL23111016500.txt index dbef9b951c2..efe78be3e0b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016500.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016500.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C1=CC=C(C=C1)C(C2=CC=CC=C2)C3=CC=C(C=C3)N(C)C CH$IUPAC: InChI=1S/C23H26N2/c1-24(2)21-14-10-19(11-15-21)23(18-8-6-5-7-9-18)20-12-16-22(17-13-20)25(3)4/h5-17,23H,1-4H3 CH$LINK: CAS 129-73-7 CH$LINK: INCHIKEY WZKXBGJNNCGHIC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004524; Organic compounds; Benzenoids; Triphenyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016501.txt b/BAFG/MSBNK-BAFG-CSL23111016501.txt index fff705bcaef..4c23f0ef10a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016501.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016501.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C1=CC=C(C=C1)C(C2=CC=CC=C2)C3=CC=C(C=C3)N(C)C CH$IUPAC: InChI=1S/C23H26N2/c1-24(2)21-14-10-19(11-15-21)23(18-8-6-5-7-9-18)20-12-16-22(17-13-20)25(3)4/h5-17,23H,1-4H3 CH$LINK: CAS 129-73-7 CH$LINK: INCHIKEY WZKXBGJNNCGHIC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004524; Organic compounds; Benzenoids; Triphenyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016502.txt b/BAFG/MSBNK-BAFG-CSL23111016502.txt index 79a9bbe9398..54b7f217f28 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016502.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016502.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C1=CC=C(C=C1)C(C2=CC=CC=C2)C3=CC=C(C=C3)N(C)C CH$IUPAC: InChI=1S/C23H26N2/c1-24(2)21-14-10-19(11-15-21)23(18-8-6-5-7-9-18)20-12-16-22(17-13-20)25(3)4/h5-17,23H,1-4H3 CH$LINK: CAS 129-73-7 CH$LINK: INCHIKEY WZKXBGJNNCGHIC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004524; Organic compounds; Benzenoids; Triphenyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016503.txt b/BAFG/MSBNK-BAFG-CSL23111016503.txt index f9a54cd5c5d..40cfb2a892e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016503.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016503.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C1=CC=C(C=C1)C(C2=CC=CC=C2)C3=CC=C(C=C3)N(C)C CH$IUPAC: InChI=1S/C23H26N2/c1-24(2)21-14-10-19(11-15-21)23(18-8-6-5-7-9-18)20-12-16-22(17-13-20)25(3)4/h5-17,23H,1-4H3 CH$LINK: CAS 129-73-7 CH$LINK: INCHIKEY WZKXBGJNNCGHIC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004524; Organic compounds; Benzenoids; Triphenyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016504.txt b/BAFG/MSBNK-BAFG-CSL23111016504.txt index 1cbb8a5f25a..4b91ec8dbcf 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016504.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016504.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C1=CC=C(C=C1)C(C2=CC=CC=C2)C3=CC=C(C=C3)N(C)C CH$IUPAC: InChI=1S/C23H26N2/c1-24(2)21-14-10-19(11-15-21)23(18-8-6-5-7-9-18)20-12-16-22(17-13-20)25(3)4/h5-17,23H,1-4H3 CH$LINK: CAS 129-73-7 CH$LINK: INCHIKEY WZKXBGJNNCGHIC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004524; Organic compounds; Benzenoids; Triphenyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016505.txt b/BAFG/MSBNK-BAFG-CSL23111016505.txt index d561e233d21..89bde88899a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016505.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016505.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C1=CC=C(C=C1)C(C2=CC=CC=C2)C3=CC=C(C=C3)N(C)C CH$IUPAC: InChI=1S/C23H26N2/c1-24(2)21-14-10-19(11-15-21)23(18-8-6-5-7-9-18)20-12-16-22(17-13-20)25(3)4/h5-17,23H,1-4H3 CH$LINK: CAS 129-73-7 CH$LINK: INCHIKEY WZKXBGJNNCGHIC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004524; Organic compounds; Benzenoids; Triphenyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016506.txt b/BAFG/MSBNK-BAFG-CSL23111016506.txt index a8e2fa574f0..6b47a97edbc 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016506.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016506.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C1=CC=C(C=C1)C(C2=CC=CC=C2)C3=CC=C(C=C3)N(C)C CH$IUPAC: InChI=1S/C23H26N2/c1-24(2)21-14-10-19(11-15-21)23(18-8-6-5-7-9-18)20-12-16-22(17-13-20)25(3)4/h5-17,23H,1-4H3 CH$LINK: CAS 129-73-7 CH$LINK: INCHIKEY WZKXBGJNNCGHIC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004524; Organic compounds; Benzenoids; Triphenyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016507.txt b/BAFG/MSBNK-BAFG-CSL23111016507.txt index b14458ddd68..61074ab87d7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016507.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016507.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C1=CC=C(C=C1)C(C2=CC=CC=C2)C3=CC=C(C=C3)N(C)C CH$IUPAC: InChI=1S/C23H26N2/c1-24(2)21-14-10-19(11-15-21)23(18-8-6-5-7-9-18)20-12-16-22(17-13-20)25(3)4/h5-17,23H,1-4H3 CH$LINK: CAS 129-73-7 CH$LINK: INCHIKEY WZKXBGJNNCGHIC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004524; Organic compounds; Benzenoids; Triphenyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016508.txt b/BAFG/MSBNK-BAFG-CSL23111016508.txt index 0eb3071acaf..aa158fd9458 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016508.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016508.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C1=CC=C(C=C1)C(C2=CC=CC=C2)C3=CC=C(C=C3)N(C)C CH$IUPAC: InChI=1S/C23H26N2/c1-24(2)21-14-10-19(11-15-21)23(18-8-6-5-7-9-18)20-12-16-22(17-13-20)25(3)4/h5-17,23H,1-4H3 CH$LINK: CAS 129-73-7 CH$LINK: INCHIKEY WZKXBGJNNCGHIC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004524; Organic compounds; Benzenoids; Triphenyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016509.txt b/BAFG/MSBNK-BAFG-CSL23111016509.txt index cf20f4b3320..8500e7e7ede 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016509.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016509.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C1=CC=C(C=C1)C(C2=CC=CC=C2)C3=CC=C(C=C3)N(C)C CH$IUPAC: InChI=1S/C23H26N2/c1-24(2)21-14-10-19(11-15-21)23(18-8-6-5-7-9-18)20-12-16-22(17-13-20)25(3)4/h5-17,23H,1-4H3 CH$LINK: CAS 129-73-7 CH$LINK: INCHIKEY WZKXBGJNNCGHIC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004524; Organic compounds; Benzenoids; Triphenyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016510.txt b/BAFG/MSBNK-BAFG-CSL23111016510.txt index 1a5c747c071..ca478ddfa70 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016510.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016510.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C1=CC=C(C=C1)C(C2=CC=CC=C2)C3=CC=C(C=C3)N(C)C CH$IUPAC: InChI=1S/C23H26N2/c1-24(2)21-14-10-19(11-15-21)23(18-8-6-5-7-9-18)20-12-16-22(17-13-20)25(3)4/h5-17,23H,1-4H3 CH$LINK: CAS 129-73-7 CH$LINK: INCHIKEY WZKXBGJNNCGHIC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004524; Organic compounds; Benzenoids; Triphenyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016511.txt b/BAFG/MSBNK-BAFG-CSL23111016511.txt index 1676bbca3cb..5377684eb01 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016511.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016511.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C1=CC=C(C=C1)C(C2=CC=CC=C2)C3=CC=C(C=C3)N(C)C CH$IUPAC: InChI=1S/C23H26N2/c1-24(2)21-14-10-19(11-15-21)23(18-8-6-5-7-9-18)20-12-16-22(17-13-20)25(3)4/h5-17,23H,1-4H3 CH$LINK: CAS 129-73-7 CH$LINK: INCHIKEY WZKXBGJNNCGHIC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004524; Organic compounds; Benzenoids; Triphenyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016512.txt b/BAFG/MSBNK-BAFG-CSL23111016512.txt index b8d6fa66e31..1470b7d9222 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016512.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016512.txt @@ -15,6 +15,7 @@ CH$SMILES: CC12CC=C3C(C1CCC2(CC#N)O)CCC4=C3C=CC(=C4)O CH$IUPAC: InChI=1S/C20H23NO2/c1-19-8-6-16-15-5-3-14(22)12-13(15)2-4-17(16)18(19)7-9-20(19,23)10-11-21/h3,5-6,12,17-18,22-23H,2,4,7-10H2,1H3 CH$LINK: CAS 86153-38-0 CH$LINK: INCHIKEY LPEAVAOTAWKUPC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001295; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Hydroxysteroids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016513.txt b/BAFG/MSBNK-BAFG-CSL23111016513.txt index 3ce0177e360..becdfdade19 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016513.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016513.txt @@ -15,6 +15,7 @@ CH$SMILES: CC12CC=C3C(C1CCC2(CC#N)O)CCC4=C3C=CC(=C4)O CH$IUPAC: InChI=1S/C20H23NO2/c1-19-8-6-16-15-5-3-14(22)12-13(15)2-4-17(16)18(19)7-9-20(19,23)10-11-21/h3,5-6,12,17-18,22-23H,2,4,7-10H2,1H3 CH$LINK: CAS 86153-38-0 CH$LINK: INCHIKEY LPEAVAOTAWKUPC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001295; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Hydroxysteroids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016514.txt b/BAFG/MSBNK-BAFG-CSL23111016514.txt index 8633490bf68..7a8f98305c7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016514.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016514.txt @@ -15,6 +15,7 @@ CH$SMILES: CC12CC=C3C(C1CCC2(CC#N)O)CCC4=C3C=CC(=C4)O CH$IUPAC: InChI=1S/C20H23NO2/c1-19-8-6-16-15-5-3-14(22)12-13(15)2-4-17(16)18(19)7-9-20(19,23)10-11-21/h3,5-6,12,17-18,22-23H,2,4,7-10H2,1H3 CH$LINK: CAS 86153-38-0 CH$LINK: INCHIKEY LPEAVAOTAWKUPC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001295; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Hydroxysteroids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016515.txt b/BAFG/MSBNK-BAFG-CSL23111016515.txt index a0466c98c88..ad82f6a6942 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016515.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016515.txt @@ -15,6 +15,7 @@ CH$SMILES: CC12CC=C3C(C1CCC2(CC#N)O)CCC4=C3C=CC(=C4)O CH$IUPAC: InChI=1S/C20H23NO2/c1-19-8-6-16-15-5-3-14(22)12-13(15)2-4-17(16)18(19)7-9-20(19,23)10-11-21/h3,5-6,12,17-18,22-23H,2,4,7-10H2,1H3 CH$LINK: CAS 86153-38-0 CH$LINK: INCHIKEY LPEAVAOTAWKUPC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001295; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Hydroxysteroids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016516.txt b/BAFG/MSBNK-BAFG-CSL23111016516.txt index 77684c7a9d2..4847b24c28f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016516.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016516.txt @@ -15,6 +15,7 @@ CH$SMILES: CC12CC=C3C(C1CCC2(CC#N)O)CCC4=C3C=CC(=C4)O CH$IUPAC: InChI=1S/C20H23NO2/c1-19-8-6-16-15-5-3-14(22)12-13(15)2-4-17(16)18(19)7-9-20(19,23)10-11-21/h3,5-6,12,17-18,22-23H,2,4,7-10H2,1H3 CH$LINK: CAS 86153-38-0 CH$LINK: INCHIKEY LPEAVAOTAWKUPC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001295; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Hydroxysteroids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016517.txt b/BAFG/MSBNK-BAFG-CSL23111016517.txt index c1825245f6e..341e022c591 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016517.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016517.txt @@ -15,6 +15,7 @@ CH$SMILES: CC12CC=C3C(C1CCC2(CC#N)O)CCC4=C3C=CC(=C4)O CH$IUPAC: InChI=1S/C20H23NO2/c1-19-8-6-16-15-5-3-14(22)12-13(15)2-4-17(16)18(19)7-9-20(19,23)10-11-21/h3,5-6,12,17-18,22-23H,2,4,7-10H2,1H3 CH$LINK: CAS 86153-38-0 CH$LINK: INCHIKEY LPEAVAOTAWKUPC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001295; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Hydroxysteroids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016518.txt b/BAFG/MSBNK-BAFG-CSL23111016518.txt index a28ee61a5b8..7b853bcca58 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016518.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016518.txt @@ -15,6 +15,7 @@ CH$SMILES: CC12CC=C3C(C1CCC2(CC#N)O)CCC4=C3C=CC(=C4)O CH$IUPAC: InChI=1S/C20H23NO2/c1-19-8-6-16-15-5-3-14(22)12-13(15)2-4-17(16)18(19)7-9-20(19,23)10-11-21/h3,5-6,12,17-18,22-23H,2,4,7-10H2,1H3 CH$LINK: CAS 86153-38-0 CH$LINK: INCHIKEY LPEAVAOTAWKUPC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001295; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Hydroxysteroids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016519.txt b/BAFG/MSBNK-BAFG-CSL23111016519.txt index 18781d27ad6..b289894a4fe 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016519.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016519.txt @@ -15,6 +15,7 @@ CH$SMILES: CC12CC=C3C(C1CCC2(CC#N)O)CCC4=C3C=CC(=C4)O CH$IUPAC: InChI=1S/C20H23NO2/c1-19-8-6-16-15-5-3-14(22)12-13(15)2-4-17(16)18(19)7-9-20(19,23)10-11-21/h3,5-6,12,17-18,22-23H,2,4,7-10H2,1H3 CH$LINK: CAS 86153-38-0 CH$LINK: INCHIKEY LPEAVAOTAWKUPC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001295; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Hydroxysteroids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016520.txt b/BAFG/MSBNK-BAFG-CSL23111016520.txt index e3fcc6f6dbe..12f88ca621a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016520.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016520.txt @@ -15,6 +15,7 @@ CH$SMILES: CC12CC=C3C(C1CCC2(CC#N)O)CCC4=C3C=CC(=C4)O CH$IUPAC: InChI=1S/C20H23NO2/c1-19-8-6-16-15-5-3-14(22)12-13(15)2-4-17(16)18(19)7-9-20(19,23)10-11-21/h3,5-6,12,17-18,22-23H,2,4,7-10H2,1H3 CH$LINK: CAS 86153-38-0 CH$LINK: INCHIKEY LPEAVAOTAWKUPC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001295; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Hydroxysteroids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016521.txt b/BAFG/MSBNK-BAFG-CSL23111016521.txt index b4b61928cf6..22bdec14ad7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016521.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016521.txt @@ -15,6 +15,7 @@ CH$SMILES: CC12CC=C3C(C1CCC2(CC#N)O)CCC4=C3C=CC(=C4)O CH$IUPAC: InChI=1S/C20H23NO2/c1-19-8-6-16-15-5-3-14(22)12-13(15)2-4-17(16)18(19)7-9-20(19,23)10-11-21/h3,5-6,12,17-18,22-23H,2,4,7-10H2,1H3 CH$LINK: CAS 86153-38-0 CH$LINK: INCHIKEY LPEAVAOTAWKUPC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001295; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Hydroxysteroids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016522.txt b/BAFG/MSBNK-BAFG-CSL23111016522.txt index e68a8ad98ad..1afee6b8548 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016522.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016522.txt @@ -15,6 +15,7 @@ CH$SMILES: CC12CC=C3C(C1CCC2(CC#N)O)CCC4=C3C=CC(=C4)O CH$IUPAC: InChI=1S/C20H23NO2/c1-19-8-6-16-15-5-3-14(22)12-13(15)2-4-17(16)18(19)7-9-20(19,23)10-11-21/h3,5-6,12,17-18,22-23H,2,4,7-10H2,1H3 CH$LINK: CAS 86153-38-0 CH$LINK: INCHIKEY LPEAVAOTAWKUPC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001295; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Hydroxysteroids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016523.txt b/BAFG/MSBNK-BAFG-CSL23111016523.txt index 81d2f9e0d36..7cfb7bfcc69 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016523.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016523.txt @@ -15,6 +15,7 @@ CH$SMILES: C(C(C(F)(F)F)(F)F)(C(C(F)(F)S(=O)(=O)O)(F)F)(F)F CH$IUPAC: InChI=1S/C5HF11O3S/c6-1(7,2(8,9)4(12,13)14)3(10,11)5(15,16)20(17,18)19/h(H,17,18,19) CH$LINK: CAS 2706-91-4 CH$LINK: INCHIKEY ACEKLXZRZOWKRY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001027; Organic compounds; Organohalogen compounds; Alkyl halides; Alkyl fluorides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016524.txt b/BAFG/MSBNK-BAFG-CSL23111016524.txt index 925746d4132..7fc81962e14 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016524.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016524.txt @@ -15,6 +15,7 @@ CH$SMILES: C(C(C(F)(F)F)(F)F)(C(C(F)(F)S(=O)(=O)O)(F)F)(F)F CH$IUPAC: InChI=1S/C5HF11O3S/c6-1(7,2(8,9)4(12,13)14)3(10,11)5(15,16)20(17,18)19/h(H,17,18,19) CH$LINK: CAS 2706-91-4 CH$LINK: INCHIKEY ACEKLXZRZOWKRY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001027; Organic compounds; Organohalogen compounds; Alkyl halides; Alkyl fluorides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016525.txt b/BAFG/MSBNK-BAFG-CSL23111016525.txt index 34d302d32cc..02ed3e27e6f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016525.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016525.txt @@ -15,6 +15,7 @@ CH$SMILES: C(C(C(F)(F)F)(F)F)(C(C(F)(F)S(=O)(=O)O)(F)F)(F)F CH$IUPAC: InChI=1S/C5HF11O3S/c6-1(7,2(8,9)4(12,13)14)3(10,11)5(15,16)20(17,18)19/h(H,17,18,19) CH$LINK: CAS 2706-91-4 CH$LINK: INCHIKEY ACEKLXZRZOWKRY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001027; Organic compounds; Organohalogen compounds; Alkyl halides; Alkyl fluorides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016526.txt b/BAFG/MSBNK-BAFG-CSL23111016526.txt index dbbe0373e04..c75ed2c8a4b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016526.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016526.txt @@ -15,6 +15,7 @@ CH$SMILES: C(C(C(F)(F)F)(F)F)(C(C(F)(F)S(=O)(=O)O)(F)F)(F)F CH$IUPAC: InChI=1S/C5HF11O3S/c6-1(7,2(8,9)4(12,13)14)3(10,11)5(15,16)20(17,18)19/h(H,17,18,19) CH$LINK: CAS 2706-91-4 CH$LINK: INCHIKEY ACEKLXZRZOWKRY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001027; Organic compounds; Organohalogen compounds; Alkyl halides; Alkyl fluorides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016527.txt b/BAFG/MSBNK-BAFG-CSL23111016527.txt index 534b04a4868..5904bcd1e04 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016527.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016527.txt @@ -15,6 +15,7 @@ CH$SMILES: C(C(C(F)(F)F)(F)F)(C(C(F)(F)S(=O)(=O)O)(F)F)(F)F CH$IUPAC: InChI=1S/C5HF11O3S/c6-1(7,2(8,9)4(12,13)14)3(10,11)5(15,16)20(17,18)19/h(H,17,18,19) CH$LINK: CAS 2706-91-4 CH$LINK: INCHIKEY ACEKLXZRZOWKRY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001027; Organic compounds; Organohalogen compounds; Alkyl halides; Alkyl fluorides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016528.txt b/BAFG/MSBNK-BAFG-CSL23111016528.txt index c6e012942f4..3d144d8b024 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016528.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016528.txt @@ -15,6 +15,7 @@ CH$SMILES: C(C(C(F)(F)F)(F)F)(C(C(F)(F)S(=O)(=O)O)(F)F)(F)F CH$IUPAC: InChI=1S/C5HF11O3S/c6-1(7,2(8,9)4(12,13)14)3(10,11)5(15,16)20(17,18)19/h(H,17,18,19) CH$LINK: CAS 2706-91-4 CH$LINK: INCHIKEY ACEKLXZRZOWKRY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001027; Organic compounds; Organohalogen compounds; Alkyl halides; Alkyl fluorides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016529.txt b/BAFG/MSBNK-BAFG-CSL23111016529.txt index 64b78d71669..1a997f26230 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016529.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016529.txt @@ -15,6 +15,7 @@ CH$SMILES: C(C(C(F)(F)F)(F)F)(C(C(F)(F)S(=O)(=O)O)(F)F)(F)F CH$IUPAC: InChI=1S/C5HF11O3S/c6-1(7,2(8,9)4(12,13)14)3(10,11)5(15,16)20(17,18)19/h(H,17,18,19) CH$LINK: CAS 2706-91-4 CH$LINK: INCHIKEY ACEKLXZRZOWKRY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001027; Organic compounds; Organohalogen compounds; Alkyl halides; Alkyl fluorides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016530.txt b/BAFG/MSBNK-BAFG-CSL23111016530.txt index 6270c00d0c3..e2b7d955bd7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016530.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016530.txt @@ -15,6 +15,7 @@ CH$SMILES: C(C(C(F)(F)F)(F)F)(C(C(F)(F)S(=O)(=O)O)(F)F)(F)F CH$IUPAC: InChI=1S/C5HF11O3S/c6-1(7,2(8,9)4(12,13)14)3(10,11)5(15,16)20(17,18)19/h(H,17,18,19) CH$LINK: CAS 2706-91-4 CH$LINK: INCHIKEY ACEKLXZRZOWKRY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001027; Organic compounds; Organohalogen compounds; Alkyl halides; Alkyl fluorides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016531.txt b/BAFG/MSBNK-BAFG-CSL23111016531.txt index 460a2e78ec1..762c4cea004 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016531.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016531.txt @@ -15,6 +15,7 @@ CH$SMILES: C(C(C(F)(F)F)(F)F)(C(C(F)(F)S(=O)(=O)O)(F)F)(F)F CH$IUPAC: InChI=1S/C5HF11O3S/c6-1(7,2(8,9)4(12,13)14)3(10,11)5(15,16)20(17,18)19/h(H,17,18,19) CH$LINK: CAS 2706-91-4 CH$LINK: INCHIKEY ACEKLXZRZOWKRY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001027; Organic compounds; Organohalogen compounds; Alkyl halides; Alkyl fluorides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016532.txt b/BAFG/MSBNK-BAFG-CSL23111016532.txt index 7dcc1238f28..ce5896cf544 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016532.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016532.txt @@ -15,6 +15,7 @@ CH$SMILES: C(C(C(F)(F)F)(F)F)(C(C(F)(F)S(=O)(=O)O)(F)F)(F)F CH$IUPAC: InChI=1S/C5HF11O3S/c6-1(7,2(8,9)4(12,13)14)3(10,11)5(15,16)20(17,18)19/h(H,17,18,19) CH$LINK: CAS 2706-91-4 CH$LINK: INCHIKEY ACEKLXZRZOWKRY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001027; Organic compounds; Organohalogen compounds; Alkyl halides; Alkyl fluorides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016533.txt b/BAFG/MSBNK-BAFG-CSL23111016533.txt index 87cf8f56531..2197e4943ba 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016533.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016533.txt @@ -15,6 +15,7 @@ CH$SMILES: C(C(C(F)(F)F)(F)F)(C(C(F)(F)S(=O)(=O)O)(F)F)(F)F CH$IUPAC: InChI=1S/C5HF11O3S/c6-1(7,2(8,9)4(12,13)14)3(10,11)5(15,16)20(17,18)19/h(H,17,18,19) CH$LINK: CAS 2706-91-4 CH$LINK: INCHIKEY ACEKLXZRZOWKRY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001027; Organic compounds; Organohalogen compounds; Alkyl halides; Alkyl fluorides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016534.txt b/BAFG/MSBNK-BAFG-CSL23111016534.txt index ea493f2b258..a8f1479d1ab 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016534.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016534.txt @@ -15,6 +15,7 @@ CH$SMILES: C(C(C(F)(F)F)(F)F)(C(C(F)(F)S(=O)(=O)O)(F)F)(F)F CH$IUPAC: InChI=1S/C5HF11O3S/c6-1(7,2(8,9)4(12,13)14)3(10,11)5(15,16)20(17,18)19/h(H,17,18,19) CH$LINK: CAS 2706-91-4 CH$LINK: INCHIKEY ACEKLXZRZOWKRY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001027; Organic compounds; Organohalogen compounds; Alkyl halides; Alkyl fluorides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016535.txt b/BAFG/MSBNK-BAFG-CSL23111016535.txt index e29de225e70..80bfaaf96b9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016535.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016535.txt @@ -15,6 +15,7 @@ CH$SMILES: C(C(C(F)(F)F)(F)F)(C(C(F)(F)S(=O)(=O)O)(F)F)(F)F CH$IUPAC: InChI=1S/C5HF11O3S/c6-1(7,2(8,9)4(12,13)14)3(10,11)5(15,16)20(17,18)19/h(H,17,18,19) CH$LINK: CAS 2706-91-4 CH$LINK: INCHIKEY ACEKLXZRZOWKRY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001027; Organic compounds; Organohalogen compounds; Alkyl halides; Alkyl fluorides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016536.txt b/BAFG/MSBNK-BAFG-CSL23111016536.txt index b23b74ee4a4..ba4fab075fa 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016536.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016536.txt @@ -15,6 +15,7 @@ CH$SMILES: C(C(C(F)(F)F)(F)F)(C(C(F)(F)S(=O)(=O)O)(F)F)(F)F CH$IUPAC: InChI=1S/C5HF11O3S/c6-1(7,2(8,9)4(12,13)14)3(10,11)5(15,16)20(17,18)19/h(H,17,18,19) CH$LINK: CAS 2706-91-4 CH$LINK: INCHIKEY ACEKLXZRZOWKRY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001027; Organic compounds; Organohalogen compounds; Alkyl halides; Alkyl fluorides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016537.txt b/BAFG/MSBNK-BAFG-CSL23111016537.txt index 3d2b7738336..a973a75671b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016537.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016537.txt @@ -15,6 +15,7 @@ CH$SMILES: C(C(C(F)(F)F)(F)F)(C(C(F)(F)S(=O)(=O)O)(F)F)(F)F CH$IUPAC: InChI=1S/C5HF11O3S/c6-1(7,2(8,9)4(12,13)14)3(10,11)5(15,16)20(17,18)19/h(H,17,18,19) CH$LINK: CAS 2706-91-4 CH$LINK: INCHIKEY ACEKLXZRZOWKRY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001027; Organic compounds; Organohalogen compounds; Alkyl halides; Alkyl fluorides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016538.txt b/BAFG/MSBNK-BAFG-CSL23111016538.txt index d60f3d6075c..38e47e46903 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016538.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016538.txt @@ -15,6 +15,7 @@ CH$SMILES: C(C(C(F)(F)F)(F)F)(C(C(F)(F)S(=O)(=O)O)(F)F)(F)F CH$IUPAC: InChI=1S/C5HF11O3S/c6-1(7,2(8,9)4(12,13)14)3(10,11)5(15,16)20(17,18)19/h(H,17,18,19) CH$LINK: CAS 2706-91-4 CH$LINK: INCHIKEY ACEKLXZRZOWKRY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001027; Organic compounds; Organohalogen compounds; Alkyl halides; Alkyl fluorides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016539.txt b/BAFG/MSBNK-BAFG-CSL23111016539.txt index 3960e4cfb25..6140d171c12 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016539.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016539.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=C(C=C(C(=C1Cl)O)Cl)C=O CH$IUPAC: InChI=1S/C7H4Cl2O2/c8-5-1-4(3-10)2-6(9)7(5)11/h1-3,11H CH$LINK: CAS 2314-36-5 CH$LINK: INCHIKEY LIYGCLJYTHRBQV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016540.txt b/BAFG/MSBNK-BAFG-CSL23111016540.txt index 6b8e3b7ab6d..6116ce63abd 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016540.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016540.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=C(C=C(C(=C1Cl)O)Cl)C=O CH$IUPAC: InChI=1S/C7H4Cl2O2/c8-5-1-4(3-10)2-6(9)7(5)11/h1-3,11H CH$LINK: CAS 2314-36-5 CH$LINK: INCHIKEY LIYGCLJYTHRBQV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016541.txt b/BAFG/MSBNK-BAFG-CSL23111016541.txt index ff09c7ad0cf..c42116ae290 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016541.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016541.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=C(C=C(C(=C1Cl)O)Cl)C=O CH$IUPAC: InChI=1S/C7H4Cl2O2/c8-5-1-4(3-10)2-6(9)7(5)11/h1-3,11H CH$LINK: CAS 2314-36-5 CH$LINK: INCHIKEY LIYGCLJYTHRBQV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016542.txt b/BAFG/MSBNK-BAFG-CSL23111016542.txt index d4809946c88..6008a0f4776 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016542.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016542.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=C(C=C(C(=C1Cl)O)Cl)C=O CH$IUPAC: InChI=1S/C7H4Cl2O2/c8-5-1-4(3-10)2-6(9)7(5)11/h1-3,11H CH$LINK: CAS 2314-36-5 CH$LINK: INCHIKEY LIYGCLJYTHRBQV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016543.txt b/BAFG/MSBNK-BAFG-CSL23111016543.txt index 39f4d44bac2..cf93b0e03e7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016543.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016543.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=C(C=C(C(=C1Cl)O)Cl)C=O CH$IUPAC: InChI=1S/C7H4Cl2O2/c8-5-1-4(3-10)2-6(9)7(5)11/h1-3,11H CH$LINK: CAS 2314-36-5 CH$LINK: INCHIKEY LIYGCLJYTHRBQV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016544.txt b/BAFG/MSBNK-BAFG-CSL23111016544.txt index 0f4f61bf109..ad31f40c62c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016544.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016544.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=C(C=C(C(=C1Cl)O)Cl)C=O CH$IUPAC: InChI=1S/C7H4Cl2O2/c8-5-1-4(3-10)2-6(9)7(5)11/h1-3,11H CH$LINK: CAS 2314-36-5 CH$LINK: INCHIKEY LIYGCLJYTHRBQV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016545.txt b/BAFG/MSBNK-BAFG-CSL23111016545.txt index c9c75128b33..d601ffa55e7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016545.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016545.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=C(C=C(C(=C1Cl)O)Cl)C=O CH$IUPAC: InChI=1S/C7H4Cl2O2/c8-5-1-4(3-10)2-6(9)7(5)11/h1-3,11H CH$LINK: CAS 2314-36-5 CH$LINK: INCHIKEY LIYGCLJYTHRBQV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016546.txt b/BAFG/MSBNK-BAFG-CSL23111016546.txt index 53db9fad2d7..a05ba71cbc0 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016546.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016546.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=C(C=C(C(=C1Cl)O)Cl)C=O CH$IUPAC: InChI=1S/C7H4Cl2O2/c8-5-1-4(3-10)2-6(9)7(5)11/h1-3,11H CH$LINK: CAS 2314-36-5 CH$LINK: INCHIKEY LIYGCLJYTHRBQV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016547.txt b/BAFG/MSBNK-BAFG-CSL23111016547.txt index dceb5459895..2875af9d32f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016547.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016547.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=C(C=C(C(=C1Cl)O)Cl)C=O CH$IUPAC: InChI=1S/C7H4Cl2O2/c8-5-1-4(3-10)2-6(9)7(5)11/h1-3,11H CH$LINK: CAS 2314-36-5 CH$LINK: INCHIKEY LIYGCLJYTHRBQV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016548.txt b/BAFG/MSBNK-BAFG-CSL23111016548.txt index 26f0837644f..6c89298b3d9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016548.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016548.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=C(C=C(C(=C1Cl)O)Cl)C=O CH$IUPAC: InChI=1S/C7H4Cl2O2/c8-5-1-4(3-10)2-6(9)7(5)11/h1-3,11H CH$LINK: CAS 2314-36-5 CH$LINK: INCHIKEY LIYGCLJYTHRBQV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016549.txt b/BAFG/MSBNK-BAFG-CSL23111016549.txt index 0101cb0ffd2..1711530f2a2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016549.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016549.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=C(C=C(C(=C1Cl)O)Cl)C=O CH$IUPAC: InChI=1S/C7H4Cl2O2/c8-5-1-4(3-10)2-6(9)7(5)11/h1-3,11H CH$LINK: CAS 2314-36-5 CH$LINK: INCHIKEY LIYGCLJYTHRBQV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016550.txt b/BAFG/MSBNK-BAFG-CSL23111016550.txt index 13959765ad7..5ba3aa3c688 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016550.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016550.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=C(C=C(C(=C1Cl)O)Cl)C=O CH$IUPAC: InChI=1S/C7H4Cl2O2/c8-5-1-4(3-10)2-6(9)7(5)11/h1-3,11H CH$LINK: CAS 2314-36-5 CH$LINK: INCHIKEY LIYGCLJYTHRBQV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016551.txt b/BAFG/MSBNK-BAFG-CSL23111016551.txt index 15e527aa5cf..063c128e95c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016551.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016551.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=C(C=C(C(=C1Cl)O)Cl)C=O CH$IUPAC: InChI=1S/C7H4Cl2O2/c8-5-1-4(3-10)2-6(9)7(5)11/h1-3,11H CH$LINK: CAS 2314-36-5 CH$LINK: INCHIKEY LIYGCLJYTHRBQV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016552.txt b/BAFG/MSBNK-BAFG-CSL23111016552.txt index 053584dd99d..811f809c219 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016552.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016552.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=C(C=C(C(=C1Cl)O)Cl)C=O CH$IUPAC: InChI=1S/C7H4Cl2O2/c8-5-1-4(3-10)2-6(9)7(5)11/h1-3,11H CH$LINK: CAS 2314-36-5 CH$LINK: INCHIKEY LIYGCLJYTHRBQV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016553.txt b/BAFG/MSBNK-BAFG-CSL23111016553.txt index a43dd6cac83..aeabbe0571f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016553.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016553.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=C(C=C(C(=C1Cl)O)Cl)C=O CH$IUPAC: InChI=1S/C7H4Cl2O2/c8-5-1-4(3-10)2-6(9)7(5)11/h1-3,11H CH$LINK: CAS 2314-36-5 CH$LINK: INCHIKEY LIYGCLJYTHRBQV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016554.txt b/BAFG/MSBNK-BAFG-CSL23111016554.txt index cd233f7190a..f9573047277 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016554.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016554.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=C(C=C(C(=C1Cl)O)Cl)C=O CH$IUPAC: InChI=1S/C7H4Cl2O2/c8-5-1-4(3-10)2-6(9)7(5)11/h1-3,11H CH$LINK: CAS 2314-36-5 CH$LINK: INCHIKEY LIYGCLJYTHRBQV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016555.txt b/BAFG/MSBNK-BAFG-CSL23111016555.txt index ba98a01409d..ac090f40b26 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016555.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016555.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCOS(=O)(=O)O CH$IUPAC: InChI=1S/C8H18O4S/c1-2-3-4-5-6-7-8-12-13(9,10)11/h2-8H2,1H3,(H,9,10,11) CH$LINK: CAS 110-11-2 CH$LINK: INCHIKEY UZZYXUGECOQHPU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003455; Organic compounds; Organic acids and derivatives; Organic sulfuric acids and derivatives; Sulfuric acid esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016556.txt b/BAFG/MSBNK-BAFG-CSL23111016556.txt index 11e1e325193..af20f532613 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016556.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016556.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCOS(=O)(=O)O CH$IUPAC: InChI=1S/C8H18O4S/c1-2-3-4-5-6-7-8-12-13(9,10)11/h2-8H2,1H3,(H,9,10,11) CH$LINK: CAS 110-11-2 CH$LINK: INCHIKEY UZZYXUGECOQHPU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003455; Organic compounds; Organic acids and derivatives; Organic sulfuric acids and derivatives; Sulfuric acid esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016557.txt b/BAFG/MSBNK-BAFG-CSL23111016557.txt index 4e5de789060..ec24a8308b5 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016557.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016557.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCOS(=O)(=O)O CH$IUPAC: InChI=1S/C8H18O4S/c1-2-3-4-5-6-7-8-12-13(9,10)11/h2-8H2,1H3,(H,9,10,11) CH$LINK: CAS 110-11-2 CH$LINK: INCHIKEY UZZYXUGECOQHPU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003455; Organic compounds; Organic acids and derivatives; Organic sulfuric acids and derivatives; Sulfuric acid esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016558.txt b/BAFG/MSBNK-BAFG-CSL23111016558.txt index b28e11b085d..44b5b5ed7f6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016558.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016558.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCOS(=O)(=O)O CH$IUPAC: InChI=1S/C8H18O4S/c1-2-3-4-5-6-7-8-12-13(9,10)11/h2-8H2,1H3,(H,9,10,11) CH$LINK: CAS 110-11-2 CH$LINK: INCHIKEY UZZYXUGECOQHPU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003455; Organic compounds; Organic acids and derivatives; Organic sulfuric acids and derivatives; Sulfuric acid esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016559.txt b/BAFG/MSBNK-BAFG-CSL23111016559.txt index 8e820639b63..21f48b50826 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016559.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016559.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCOS(=O)(=O)O CH$IUPAC: InChI=1S/C8H18O4S/c1-2-3-4-5-6-7-8-12-13(9,10)11/h2-8H2,1H3,(H,9,10,11) CH$LINK: CAS 110-11-2 CH$LINK: INCHIKEY UZZYXUGECOQHPU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003455; Organic compounds; Organic acids and derivatives; Organic sulfuric acids and derivatives; Sulfuric acid esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016560.txt b/BAFG/MSBNK-BAFG-CSL23111016560.txt index fce81194c7b..ecc0cca0c25 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016560.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016560.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCOS(=O)(=O)O CH$IUPAC: InChI=1S/C8H18O4S/c1-2-3-4-5-6-7-8-12-13(9,10)11/h2-8H2,1H3,(H,9,10,11) CH$LINK: CAS 110-11-2 CH$LINK: INCHIKEY UZZYXUGECOQHPU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003455; Organic compounds; Organic acids and derivatives; Organic sulfuric acids and derivatives; Sulfuric acid esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016561.txt b/BAFG/MSBNK-BAFG-CSL23111016561.txt index 310f5474675..a0cd23fa4b4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016561.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016561.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCOS(=O)(=O)O CH$IUPAC: InChI=1S/C8H18O4S/c1-2-3-4-5-6-7-8-12-13(9,10)11/h2-8H2,1H3,(H,9,10,11) CH$LINK: CAS 110-11-2 CH$LINK: INCHIKEY UZZYXUGECOQHPU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003455; Organic compounds; Organic acids and derivatives; Organic sulfuric acids and derivatives; Sulfuric acid esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016562.txt b/BAFG/MSBNK-BAFG-CSL23111016562.txt index 3800774f0e6..4372e5f04e4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016562.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016562.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCOS(=O)(=O)O CH$IUPAC: InChI=1S/C8H18O4S/c1-2-3-4-5-6-7-8-12-13(9,10)11/h2-8H2,1H3,(H,9,10,11) CH$LINK: CAS 110-11-2 CH$LINK: INCHIKEY UZZYXUGECOQHPU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003455; Organic compounds; Organic acids and derivatives; Organic sulfuric acids and derivatives; Sulfuric acid esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016563.txt b/BAFG/MSBNK-BAFG-CSL23111016563.txt index c48d7642e6e..5ba3c23a809 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016563.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016563.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCOS(=O)(=O)O CH$IUPAC: InChI=1S/C8H18O4S/c1-2-3-4-5-6-7-8-12-13(9,10)11/h2-8H2,1H3,(H,9,10,11) CH$LINK: CAS 110-11-2 CH$LINK: INCHIKEY UZZYXUGECOQHPU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003455; Organic compounds; Organic acids and derivatives; Organic sulfuric acids and derivatives; Sulfuric acid esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016564.txt b/BAFG/MSBNK-BAFG-CSL23111016564.txt index eb26aa9574e..59d520ba802 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016564.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016564.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCOS(=O)(=O)O CH$IUPAC: InChI=1S/C8H18O4S/c1-2-3-4-5-6-7-8-12-13(9,10)11/h2-8H2,1H3,(H,9,10,11) CH$LINK: CAS 110-11-2 CH$LINK: INCHIKEY UZZYXUGECOQHPU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003455; Organic compounds; Organic acids and derivatives; Organic sulfuric acids and derivatives; Sulfuric acid esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016565.txt b/BAFG/MSBNK-BAFG-CSL23111016565.txt index d0233d91024..fa3c2c56da9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016565.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016565.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCOS(=O)(=O)O CH$IUPAC: InChI=1S/C8H18O4S/c1-2-3-4-5-6-7-8-12-13(9,10)11/h2-8H2,1H3,(H,9,10,11) CH$LINK: CAS 110-11-2 CH$LINK: INCHIKEY UZZYXUGECOQHPU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003455; Organic compounds; Organic acids and derivatives; Organic sulfuric acids and derivatives; Sulfuric acid esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016566.txt b/BAFG/MSBNK-BAFG-CSL23111016566.txt index 51c8be11246..0b43db7f6f1 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016566.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016566.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCOS(=O)(=O)O CH$IUPAC: InChI=1S/C8H18O4S/c1-2-3-4-5-6-7-8-12-13(9,10)11/h2-8H2,1H3,(H,9,10,11) CH$LINK: CAS 110-11-2 CH$LINK: INCHIKEY UZZYXUGECOQHPU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003455; Organic compounds; Organic acids and derivatives; Organic sulfuric acids and derivatives; Sulfuric acid esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016567.txt b/BAFG/MSBNK-BAFG-CSL23111016567.txt index 8a81778fdfa..6219ab8d437 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016567.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016567.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCOS(=O)(=O)O CH$IUPAC: InChI=1S/C8H18O4S/c1-2-3-4-5-6-7-8-12-13(9,10)11/h2-8H2,1H3,(H,9,10,11) CH$LINK: CAS 110-11-2 CH$LINK: INCHIKEY UZZYXUGECOQHPU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003455; Organic compounds; Organic acids and derivatives; Organic sulfuric acids and derivatives; Sulfuric acid esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016568.txt b/BAFG/MSBNK-BAFG-CSL23111016568.txt index d3a315131f6..46fed47d64e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016568.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016568.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCOS(=O)(=O)O CH$IUPAC: InChI=1S/C8H18O4S/c1-2-3-4-5-6-7-8-12-13(9,10)11/h2-8H2,1H3,(H,9,10,11) CH$LINK: CAS 110-11-2 CH$LINK: INCHIKEY UZZYXUGECOQHPU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003455; Organic compounds; Organic acids and derivatives; Organic sulfuric acids and derivatives; Sulfuric acid esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016569.txt b/BAFG/MSBNK-BAFG-CSL23111016569.txt index e09c1db60b5..d76594c31a0 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016569.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016569.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCOS(=O)(=O)O CH$IUPAC: InChI=1S/C8H18O4S/c1-2-3-4-5-6-7-8-12-13(9,10)11/h2-8H2,1H3,(H,9,10,11) CH$LINK: CAS 110-11-2 CH$LINK: INCHIKEY UZZYXUGECOQHPU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003455; Organic compounds; Organic acids and derivatives; Organic sulfuric acids and derivatives; Sulfuric acid esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016570.txt b/BAFG/MSBNK-BAFG-CSL23111016570.txt index 37d080e3fe9..3d175b9b1a7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016570.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016570.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCOS(=O)(=O)O CH$IUPAC: InChI=1S/C8H18O4S/c1-2-3-4-5-6-7-8-12-13(9,10)11/h2-8H2,1H3,(H,9,10,11) CH$LINK: CAS 110-11-2 CH$LINK: INCHIKEY UZZYXUGECOQHPU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003455; Organic compounds; Organic acids and derivatives; Organic sulfuric acids and derivatives; Sulfuric acid esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016571.txt b/BAFG/MSBNK-BAFG-CSL23111016571.txt index 4d427149807..9b58b5929f8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016571.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016571.txt @@ -15,6 +15,7 @@ CH$SMILES: CC12CC=C3C(C1CCC2(CC#N)O)CCC4=C3C=CC(=C4)O CH$IUPAC: InChI=1S/C20H23NO2/c1-19-8-6-16-15-5-3-14(22)12-13(15)2-4-17(16)18(19)7-9-20(19,23)10-11-21/h3,5-6,12,17-18,22-23H,2,4,7-10H2,1H3 CH$LINK: CAS 86153-38-0 CH$LINK: INCHIKEY LPEAVAOTAWKUPC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001295; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Hydroxysteroids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016572.txt b/BAFG/MSBNK-BAFG-CSL23111016572.txt index 3e9422773c0..ed55b224e70 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016572.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016572.txt @@ -15,6 +15,7 @@ CH$SMILES: CC12CC=C3C(C1CCC2(CC#N)O)CCC4=C3C=CC(=C4)O CH$IUPAC: InChI=1S/C20H23NO2/c1-19-8-6-16-15-5-3-14(22)12-13(15)2-4-17(16)18(19)7-9-20(19,23)10-11-21/h3,5-6,12,17-18,22-23H,2,4,7-10H2,1H3 CH$LINK: CAS 86153-38-0 CH$LINK: INCHIKEY LPEAVAOTAWKUPC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001295; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Hydroxysteroids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016573.txt b/BAFG/MSBNK-BAFG-CSL23111016573.txt index 20009425634..56aeffc151c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016573.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016573.txt @@ -15,6 +15,7 @@ CH$SMILES: CC12CC=C3C(C1CCC2(CC#N)O)CCC4=C3C=CC(=C4)O CH$IUPAC: InChI=1S/C20H23NO2/c1-19-8-6-16-15-5-3-14(22)12-13(15)2-4-17(16)18(19)7-9-20(19,23)10-11-21/h3,5-6,12,17-18,22-23H,2,4,7-10H2,1H3 CH$LINK: CAS 86153-38-0 CH$LINK: INCHIKEY LPEAVAOTAWKUPC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001295; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Hydroxysteroids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016574.txt b/BAFG/MSBNK-BAFG-CSL23111016574.txt index 9ec2de65f8f..6ae67dc63ff 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016574.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016574.txt @@ -15,6 +15,7 @@ CH$SMILES: CC12CC=C3C(C1CCC2(CC#N)O)CCC4=C3C=CC(=C4)O CH$IUPAC: InChI=1S/C20H23NO2/c1-19-8-6-16-15-5-3-14(22)12-13(15)2-4-17(16)18(19)7-9-20(19,23)10-11-21/h3,5-6,12,17-18,22-23H,2,4,7-10H2,1H3 CH$LINK: CAS 86153-38-0 CH$LINK: INCHIKEY LPEAVAOTAWKUPC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001295; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Hydroxysteroids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016575.txt b/BAFG/MSBNK-BAFG-CSL23111016575.txt index 28db3979c27..aedb8470a5c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016575.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016575.txt @@ -15,6 +15,7 @@ CH$SMILES: CC12CC=C3C(C1CCC2(CC#N)O)CCC4=C3C=CC(=C4)O CH$IUPAC: InChI=1S/C20H23NO2/c1-19-8-6-16-15-5-3-14(22)12-13(15)2-4-17(16)18(19)7-9-20(19,23)10-11-21/h3,5-6,12,17-18,22-23H,2,4,7-10H2,1H3 CH$LINK: CAS 86153-38-0 CH$LINK: INCHIKEY LPEAVAOTAWKUPC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001295; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Hydroxysteroids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016576.txt b/BAFG/MSBNK-BAFG-CSL23111016576.txt index 124cb426b6c..cc1fe450cf0 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016576.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016576.txt @@ -15,6 +15,7 @@ CH$SMILES: CC12CC=C3C(C1CCC2(CC#N)O)CCC4=C3C=CC(=C4)O CH$IUPAC: InChI=1S/C20H23NO2/c1-19-8-6-16-15-5-3-14(22)12-13(15)2-4-17(16)18(19)7-9-20(19,23)10-11-21/h3,5-6,12,17-18,22-23H,2,4,7-10H2,1H3 CH$LINK: CAS 86153-38-0 CH$LINK: INCHIKEY LPEAVAOTAWKUPC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001295; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Hydroxysteroids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016577.txt b/BAFG/MSBNK-BAFG-CSL23111016577.txt index 0a51f851508..1cfc6077088 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016577.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016577.txt @@ -15,6 +15,7 @@ CH$SMILES: CC12CC=C3C(C1CCC2(CC#N)O)CCC4=C3C=CC(=C4)O CH$IUPAC: InChI=1S/C20H23NO2/c1-19-8-6-16-15-5-3-14(22)12-13(15)2-4-17(16)18(19)7-9-20(19,23)10-11-21/h3,5-6,12,17-18,22-23H,2,4,7-10H2,1H3 CH$LINK: CAS 86153-38-0 CH$LINK: INCHIKEY LPEAVAOTAWKUPC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001295; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Hydroxysteroids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016578.txt b/BAFG/MSBNK-BAFG-CSL23111016578.txt index f235df84ed0..73ee57acabc 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016578.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016578.txt @@ -15,6 +15,7 @@ CH$SMILES: CC12CC=C3C(C1CCC2(CC#N)O)CCC4=C3C=CC(=C4)O CH$IUPAC: InChI=1S/C20H23NO2/c1-19-8-6-16-15-5-3-14(22)12-13(15)2-4-17(16)18(19)7-9-20(19,23)10-11-21/h3,5-6,12,17-18,22-23H,2,4,7-10H2,1H3 CH$LINK: CAS 86153-38-0 CH$LINK: INCHIKEY LPEAVAOTAWKUPC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001295; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Hydroxysteroids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016579.txt b/BAFG/MSBNK-BAFG-CSL23111016579.txt index 0799a51742b..f72e282f523 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016579.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016579.txt @@ -15,6 +15,7 @@ CH$SMILES: CC12CC=C3C(C1CCC2(CC#N)O)CCC4=C3C=CC(=C4)O CH$IUPAC: InChI=1S/C20H23NO2/c1-19-8-6-16-15-5-3-14(22)12-13(15)2-4-17(16)18(19)7-9-20(19,23)10-11-21/h3,5-6,12,17-18,22-23H,2,4,7-10H2,1H3 CH$LINK: CAS 86153-38-0 CH$LINK: INCHIKEY LPEAVAOTAWKUPC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001295; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Hydroxysteroids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016580.txt b/BAFG/MSBNK-BAFG-CSL23111016580.txt index 4312fa7c130..21cb656f13d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016580.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016580.txt @@ -15,6 +15,7 @@ CH$SMILES: CC12CC=C3C(C1CCC2(CC#N)O)CCC4=C3C=CC(=C4)O CH$IUPAC: InChI=1S/C20H23NO2/c1-19-8-6-16-15-5-3-14(22)12-13(15)2-4-17(16)18(19)7-9-20(19,23)10-11-21/h3,5-6,12,17-18,22-23H,2,4,7-10H2,1H3 CH$LINK: CAS 86153-38-0 CH$LINK: INCHIKEY LPEAVAOTAWKUPC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001295; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Hydroxysteroids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016581.txt b/BAFG/MSBNK-BAFG-CSL23111016581.txt index 94d755d7ffa..8840bd82933 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016581.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016581.txt @@ -15,6 +15,7 @@ CH$SMILES: CC12CC=C3C(C1CCC2(CC#N)O)CCC4=C3C=CC(=C4)O CH$IUPAC: InChI=1S/C20H23NO2/c1-19-8-6-16-15-5-3-14(22)12-13(15)2-4-17(16)18(19)7-9-20(19,23)10-11-21/h3,5-6,12,17-18,22-23H,2,4,7-10H2,1H3 CH$LINK: CAS 86153-38-0 CH$LINK: INCHIKEY LPEAVAOTAWKUPC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001295; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Hydroxysteroids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016582.txt b/BAFG/MSBNK-BAFG-CSL23111016582.txt index ceeca88dcc3..dbbec53aeec 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016582.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016582.txt @@ -15,6 +15,7 @@ CH$SMILES: CC12CC=C3C(C1CCC2(CC#N)O)CCC4=C3C=CC(=C4)O CH$IUPAC: InChI=1S/C20H23NO2/c1-19-8-6-16-15-5-3-14(22)12-13(15)2-4-17(16)18(19)7-9-20(19,23)10-11-21/h3,5-6,12,17-18,22-23H,2,4,7-10H2,1H3 CH$LINK: CAS 86153-38-0 CH$LINK: INCHIKEY LPEAVAOTAWKUPC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001295; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Hydroxysteroids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016583.txt b/BAFG/MSBNK-BAFG-CSL23111016583.txt index c42c1f50e4b..1fc119826e4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016583.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016583.txt @@ -15,6 +15,7 @@ CH$SMILES: CC12CC=C3C(C1CCC2(CC#N)O)CCC4=C3C=CC(=C4)O CH$IUPAC: InChI=1S/C20H23NO2/c1-19-8-6-16-15-5-3-14(22)12-13(15)2-4-17(16)18(19)7-9-20(19,23)10-11-21/h3,5-6,12,17-18,22-23H,2,4,7-10H2,1H3 CH$LINK: CAS 86153-38-0 CH$LINK: INCHIKEY LPEAVAOTAWKUPC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001295; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Hydroxysteroids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016584.txt b/BAFG/MSBNK-BAFG-CSL23111016584.txt index 53e83ce532c..6892531e527 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016584.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016584.txt @@ -15,6 +15,7 @@ CH$SMILES: CC12CC=C3C(C1CCC2(CC#N)O)CCC4=C3C=CC(=C4)O CH$IUPAC: InChI=1S/C20H23NO2/c1-19-8-6-16-15-5-3-14(22)12-13(15)2-4-17(16)18(19)7-9-20(19,23)10-11-21/h3,5-6,12,17-18,22-23H,2,4,7-10H2,1H3 CH$LINK: CAS 86153-38-0 CH$LINK: INCHIKEY LPEAVAOTAWKUPC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001295; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Hydroxysteroids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016585.txt b/BAFG/MSBNK-BAFG-CSL23111016585.txt index 702d4fa2cd3..79aaf15e857 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016585.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016585.txt @@ -15,6 +15,7 @@ CH$SMILES: CC12CC=C3C(C1CCC2(CC#N)O)CCC4=C3C=CC(=C4)O CH$IUPAC: InChI=1S/C20H23NO2/c1-19-8-6-16-15-5-3-14(22)12-13(15)2-4-17(16)18(19)7-9-20(19,23)10-11-21/h3,5-6,12,17-18,22-23H,2,4,7-10H2,1H3 CH$LINK: CAS 86153-38-0 CH$LINK: INCHIKEY LPEAVAOTAWKUPC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001295; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Hydroxysteroids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016586.txt b/BAFG/MSBNK-BAFG-CSL23111016586.txt index 6db5882cef7..c131d1ae753 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016586.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016586.txt @@ -15,6 +15,7 @@ CH$SMILES: CC12CC=C3C(C1CCC2(CC#N)O)CCC4=C3C=CC(=C4)O CH$IUPAC: InChI=1S/C20H23NO2/c1-19-8-6-16-15-5-3-14(22)12-13(15)2-4-17(16)18(19)7-9-20(19,23)10-11-21/h3,5-6,12,17-18,22-23H,2,4,7-10H2,1H3 CH$LINK: CAS 86153-38-0 CH$LINK: INCHIKEY LPEAVAOTAWKUPC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001295; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Hydroxysteroids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016587.txt b/BAFG/MSBNK-BAFG-CSL23111016587.txt index b97d651a919..c837c3caf90 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016587.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016587.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)NC1=NC(=NC(=N1)N)Cl CH$IUPAC: InChI=1S/C7H12ClN5/c1-7(2,3)13-6-11-4(8)10-5(9)12-6/h1-3H3,(H3,9,10,11,12,13) CH$LINK: CAS 30125-63-4 CH$LINK: INCHIKEY LMKQNTMFZLAJDV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001693; Organic compounds; Organoheterocyclic compounds; Triazines; Aminotriazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016588.txt b/BAFG/MSBNK-BAFG-CSL23111016588.txt index e9f74a44ed8..6344fdae1e6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016588.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016588.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)NC1=NC(=NC(=N1)N)Cl CH$IUPAC: InChI=1S/C7H12ClN5/c1-7(2,3)13-6-11-4(8)10-5(9)12-6/h1-3H3,(H3,9,10,11,12,13) CH$LINK: CAS 30125-63-4 CH$LINK: INCHIKEY LMKQNTMFZLAJDV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001693; Organic compounds; Organoheterocyclic compounds; Triazines; Aminotriazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016589.txt b/BAFG/MSBNK-BAFG-CSL23111016589.txt index b6ccc143e8b..bdf29085c3c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016589.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016589.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)NC1=NC(=NC(=N1)N)Cl CH$IUPAC: InChI=1S/C7H12ClN5/c1-7(2,3)13-6-11-4(8)10-5(9)12-6/h1-3H3,(H3,9,10,11,12,13) CH$LINK: CAS 30125-63-4 CH$LINK: INCHIKEY LMKQNTMFZLAJDV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001693; Organic compounds; Organoheterocyclic compounds; Triazines; Aminotriazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016590.txt b/BAFG/MSBNK-BAFG-CSL23111016590.txt index 1f762955597..8e6cef30682 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016590.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016590.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)NC1=NC(=NC(=N1)N)Cl CH$IUPAC: InChI=1S/C7H12ClN5/c1-7(2,3)13-6-11-4(8)10-5(9)12-6/h1-3H3,(H3,9,10,11,12,13) CH$LINK: CAS 30125-63-4 CH$LINK: INCHIKEY LMKQNTMFZLAJDV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001693; Organic compounds; Organoheterocyclic compounds; Triazines; Aminotriazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016591.txt b/BAFG/MSBNK-BAFG-CSL23111016591.txt index fad3097df8a..a533a90d959 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016591.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016591.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)NC1=NC(=NC(=N1)N)Cl CH$IUPAC: InChI=1S/C7H12ClN5/c1-7(2,3)13-6-11-4(8)10-5(9)12-6/h1-3H3,(H3,9,10,11,12,13) CH$LINK: CAS 30125-63-4 CH$LINK: INCHIKEY LMKQNTMFZLAJDV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001693; Organic compounds; Organoheterocyclic compounds; Triazines; Aminotriazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016592.txt b/BAFG/MSBNK-BAFG-CSL23111016592.txt index c1c8b61aaab..b2f1146f795 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016592.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016592.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)NC1=NC(=NC(=N1)N)Cl CH$IUPAC: InChI=1S/C7H12ClN5/c1-7(2,3)13-6-11-4(8)10-5(9)12-6/h1-3H3,(H3,9,10,11,12,13) CH$LINK: CAS 30125-63-4 CH$LINK: INCHIKEY LMKQNTMFZLAJDV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001693; Organic compounds; Organoheterocyclic compounds; Triazines; Aminotriazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016593.txt b/BAFG/MSBNK-BAFG-CSL23111016593.txt index 062289a0042..7e51f60cf0f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016593.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016593.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)NC1=NC(=NC(=N1)N)Cl CH$IUPAC: InChI=1S/C7H12ClN5/c1-7(2,3)13-6-11-4(8)10-5(9)12-6/h1-3H3,(H3,9,10,11,12,13) CH$LINK: CAS 30125-63-4 CH$LINK: INCHIKEY LMKQNTMFZLAJDV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001693; Organic compounds; Organoheterocyclic compounds; Triazines; Aminotriazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016594.txt b/BAFG/MSBNK-BAFG-CSL23111016594.txt index f63158a8313..b4a0fecad86 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016594.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016594.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)NC1=NC(=NC(=N1)N)Cl CH$IUPAC: InChI=1S/C7H12ClN5/c1-7(2,3)13-6-11-4(8)10-5(9)12-6/h1-3H3,(H3,9,10,11,12,13) CH$LINK: CAS 30125-63-4 CH$LINK: INCHIKEY LMKQNTMFZLAJDV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001693; Organic compounds; Organoheterocyclic compounds; Triazines; Aminotriazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016595.txt b/BAFG/MSBNK-BAFG-CSL23111016595.txt index 6736eb87560..b8f9e1f280f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016595.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016595.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)NC1=NC(=NC(=N1)N)Cl CH$IUPAC: InChI=1S/C7H12ClN5/c1-7(2,3)13-6-11-4(8)10-5(9)12-6/h1-3H3,(H3,9,10,11,12,13) CH$LINK: CAS 30125-63-4 CH$LINK: INCHIKEY LMKQNTMFZLAJDV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001693; Organic compounds; Organoheterocyclic compounds; Triazines; Aminotriazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016596.txt b/BAFG/MSBNK-BAFG-CSL23111016596.txt index f38ec84be99..50d9515aef0 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016596.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016596.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)NC1=NC(=NC(=N1)N)Cl CH$IUPAC: InChI=1S/C7H12ClN5/c1-7(2,3)13-6-11-4(8)10-5(9)12-6/h1-3H3,(H3,9,10,11,12,13) CH$LINK: CAS 30125-63-4 CH$LINK: INCHIKEY LMKQNTMFZLAJDV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001693; Organic compounds; Organoheterocyclic compounds; Triazines; Aminotriazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016597.txt b/BAFG/MSBNK-BAFG-CSL23111016597.txt index bb31b6d9035..4c08bb7d977 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016597.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016597.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)NC1=NC(=NC(=N1)N)Cl CH$IUPAC: InChI=1S/C7H12ClN5/c1-7(2,3)13-6-11-4(8)10-5(9)12-6/h1-3H3,(H3,9,10,11,12,13) CH$LINK: CAS 30125-63-4 CH$LINK: INCHIKEY LMKQNTMFZLAJDV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001693; Organic compounds; Organoheterocyclic compounds; Triazines; Aminotriazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016598.txt b/BAFG/MSBNK-BAFG-CSL23111016598.txt index 905cc467621..0e56673ef1f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016598.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016598.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)NC1=NC(=NC(=N1)N)Cl CH$IUPAC: InChI=1S/C7H12ClN5/c1-7(2,3)13-6-11-4(8)10-5(9)12-6/h1-3H3,(H3,9,10,11,12,13) CH$LINK: CAS 30125-63-4 CH$LINK: INCHIKEY LMKQNTMFZLAJDV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001693; Organic compounds; Organoheterocyclic compounds; Triazines; Aminotriazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016599.txt b/BAFG/MSBNK-BAFG-CSL23111016599.txt index db7525c46ad..c39db537603 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016599.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016599.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)NC1=NC(=NC(=N1)N)Cl CH$IUPAC: InChI=1S/C7H12ClN5/c1-7(2,3)13-6-11-4(8)10-5(9)12-6/h1-3H3,(H3,9,10,11,12,13) CH$LINK: CAS 30125-63-4 CH$LINK: INCHIKEY LMKQNTMFZLAJDV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001693; Organic compounds; Organoheterocyclic compounds; Triazines; Aminotriazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016600.txt b/BAFG/MSBNK-BAFG-CSL23111016600.txt index 4cfcc2341ec..5391bff8fab 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016600.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016600.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)NC1=NC(=NC(=N1)N)Cl CH$IUPAC: InChI=1S/C7H12ClN5/c1-7(2,3)13-6-11-4(8)10-5(9)12-6/h1-3H3,(H3,9,10,11,12,13) CH$LINK: CAS 30125-63-4 CH$LINK: INCHIKEY LMKQNTMFZLAJDV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001693; Organic compounds; Organoheterocyclic compounds; Triazines; Aminotriazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016601.txt b/BAFG/MSBNK-BAFG-CSL23111016601.txt index 1635425fda3..b7fe10ad6bf 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016601.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016601.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)NC1=NC(=NC(=N1)N)Cl CH$IUPAC: InChI=1S/C7H12ClN5/c1-7(2,3)13-6-11-4(8)10-5(9)12-6/h1-3H3,(H3,9,10,11,12,13) CH$LINK: CAS 30125-63-4 CH$LINK: INCHIKEY LMKQNTMFZLAJDV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001693; Organic compounds; Organoheterocyclic compounds; Triazines; Aminotriazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016602.txt b/BAFG/MSBNK-BAFG-CSL23111016602.txt index 608df80d352..e26ae96180a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016602.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016602.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)NC1=NC(=NC(=N1)N)Cl CH$IUPAC: InChI=1S/C7H12ClN5/c1-7(2,3)13-6-11-4(8)10-5(9)12-6/h1-3H3,(H3,9,10,11,12,13) CH$LINK: CAS 30125-63-4 CH$LINK: INCHIKEY LMKQNTMFZLAJDV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001693; Organic compounds; Organoheterocyclic compounds; Triazines; Aminotriazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016603.txt b/BAFG/MSBNK-BAFG-CSL23111016603.txt index 6b65dde83e4..5a5a35f760e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016603.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016603.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)N(C1=CC=C(C=C1)F)C(=O)CS(=O)(=O)O CH$IUPAC: InChI=1S/C11H14FNO4S/c1-8(2)13(11(14)7-18(15,16)17)10-5-3-9(12)4-6-10/h3-6,8H,7H2,1-2H3,(H,15,16,17) CH$LINK: CAS 201668-32-8 CH$LINK: INCHIKEY SZCMHDLOUVZYST-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016604.txt b/BAFG/MSBNK-BAFG-CSL23111016604.txt index 57d296b3938..ff2a0dbae99 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016604.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016604.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)N(C1=CC=C(C=C1)F)C(=O)CS(=O)(=O)O CH$IUPAC: InChI=1S/C11H14FNO4S/c1-8(2)13(11(14)7-18(15,16)17)10-5-3-9(12)4-6-10/h3-6,8H,7H2,1-2H3,(H,15,16,17) CH$LINK: CAS 201668-32-8 CH$LINK: INCHIKEY SZCMHDLOUVZYST-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016605.txt b/BAFG/MSBNK-BAFG-CSL23111016605.txt index 0624da18500..d2042d2df69 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016605.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016605.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)N(C1=CC=C(C=C1)F)C(=O)CS(=O)(=O)O CH$IUPAC: InChI=1S/C11H14FNO4S/c1-8(2)13(11(14)7-18(15,16)17)10-5-3-9(12)4-6-10/h3-6,8H,7H2,1-2H3,(H,15,16,17) CH$LINK: CAS 201668-32-8 CH$LINK: INCHIKEY SZCMHDLOUVZYST-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016606.txt b/BAFG/MSBNK-BAFG-CSL23111016606.txt index 63c09f98d11..f51049bcaa4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016606.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016606.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)N(C1=CC=C(C=C1)F)C(=O)CS(=O)(=O)O CH$IUPAC: InChI=1S/C11H14FNO4S/c1-8(2)13(11(14)7-18(15,16)17)10-5-3-9(12)4-6-10/h3-6,8H,7H2,1-2H3,(H,15,16,17) CH$LINK: CAS 201668-32-8 CH$LINK: INCHIKEY SZCMHDLOUVZYST-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016607.txt b/BAFG/MSBNK-BAFG-CSL23111016607.txt index f4d868a09dd..9ee8fd4bb9a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016607.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016607.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)N(C1=CC=C(C=C1)F)C(=O)CS(=O)(=O)O CH$IUPAC: InChI=1S/C11H14FNO4S/c1-8(2)13(11(14)7-18(15,16)17)10-5-3-9(12)4-6-10/h3-6,8H,7H2,1-2H3,(H,15,16,17) CH$LINK: CAS 201668-32-8 CH$LINK: INCHIKEY SZCMHDLOUVZYST-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016608.txt b/BAFG/MSBNK-BAFG-CSL23111016608.txt index a352ffca836..518fe59a3e5 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016608.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016608.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)N(C1=CC=C(C=C1)F)C(=O)CS(=O)(=O)O CH$IUPAC: InChI=1S/C11H14FNO4S/c1-8(2)13(11(14)7-18(15,16)17)10-5-3-9(12)4-6-10/h3-6,8H,7H2,1-2H3,(H,15,16,17) CH$LINK: CAS 201668-32-8 CH$LINK: INCHIKEY SZCMHDLOUVZYST-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016609.txt b/BAFG/MSBNK-BAFG-CSL23111016609.txt index e5c52c1eb0d..3613f70626e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016609.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016609.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)N(C1=CC=C(C=C1)F)C(=O)CS(=O)(=O)O CH$IUPAC: InChI=1S/C11H14FNO4S/c1-8(2)13(11(14)7-18(15,16)17)10-5-3-9(12)4-6-10/h3-6,8H,7H2,1-2H3,(H,15,16,17) CH$LINK: CAS 201668-32-8 CH$LINK: INCHIKEY SZCMHDLOUVZYST-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016610.txt b/BAFG/MSBNK-BAFG-CSL23111016610.txt index 3b038689835..c679487d883 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016610.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016610.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)N(C1=CC=C(C=C1)F)C(=O)CS(=O)(=O)O CH$IUPAC: InChI=1S/C11H14FNO4S/c1-8(2)13(11(14)7-18(15,16)17)10-5-3-9(12)4-6-10/h3-6,8H,7H2,1-2H3,(H,15,16,17) CH$LINK: CAS 201668-32-8 CH$LINK: INCHIKEY SZCMHDLOUVZYST-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016611.txt b/BAFG/MSBNK-BAFG-CSL23111016611.txt index 51d961383eb..48cb8ae008f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016611.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016611.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)N(C1=CC=C(C=C1)F)C(=O)CS(=O)(=O)O CH$IUPAC: InChI=1S/C11H14FNO4S/c1-8(2)13(11(14)7-18(15,16)17)10-5-3-9(12)4-6-10/h3-6,8H,7H2,1-2H3,(H,15,16,17) CH$LINK: CAS 201668-32-8 CH$LINK: INCHIKEY SZCMHDLOUVZYST-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016612.txt b/BAFG/MSBNK-BAFG-CSL23111016612.txt index f4246aa4b0e..f105cc23d05 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016612.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016612.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)N(C1=CC=C(C=C1)F)C(=O)CS(=O)(=O)O CH$IUPAC: InChI=1S/C11H14FNO4S/c1-8(2)13(11(14)7-18(15,16)17)10-5-3-9(12)4-6-10/h3-6,8H,7H2,1-2H3,(H,15,16,17) CH$LINK: CAS 201668-32-8 CH$LINK: INCHIKEY SZCMHDLOUVZYST-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016613.txt b/BAFG/MSBNK-BAFG-CSL23111016613.txt index f70cdcddda7..766c33b57d3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016613.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016613.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)N(C1=CC=C(C=C1)F)C(=O)CS(=O)(=O)O CH$IUPAC: InChI=1S/C11H14FNO4S/c1-8(2)13(11(14)7-18(15,16)17)10-5-3-9(12)4-6-10/h3-6,8H,7H2,1-2H3,(H,15,16,17) CH$LINK: CAS 201668-32-8 CH$LINK: INCHIKEY SZCMHDLOUVZYST-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016614.txt b/BAFG/MSBNK-BAFG-CSL23111016614.txt index 3a14be7a6db..339fedf6533 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016614.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016614.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)N(C1=CC=C(C=C1)F)C(=O)CS(=O)(=O)O CH$IUPAC: InChI=1S/C11H14FNO4S/c1-8(2)13(11(14)7-18(15,16)17)10-5-3-9(12)4-6-10/h3-6,8H,7H2,1-2H3,(H,15,16,17) CH$LINK: CAS 201668-32-8 CH$LINK: INCHIKEY SZCMHDLOUVZYST-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016615.txt b/BAFG/MSBNK-BAFG-CSL23111016615.txt index b388d4d4bf4..33f3009873d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016615.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016615.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)N(C1=CC=C(C=C1)F)C(=O)CS(=O)(=O)O CH$IUPAC: InChI=1S/C11H14FNO4S/c1-8(2)13(11(14)7-18(15,16)17)10-5-3-9(12)4-6-10/h3-6,8H,7H2,1-2H3,(H,15,16,17) CH$LINK: CAS 201668-32-8 CH$LINK: INCHIKEY SZCMHDLOUVZYST-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016616.txt b/BAFG/MSBNK-BAFG-CSL23111016616.txt index 988cfdc4bfe..ec4f0e45856 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016616.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016616.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)N(C1=CC=C(C=C1)F)C(=O)CS(=O)(=O)O CH$IUPAC: InChI=1S/C11H14FNO4S/c1-8(2)13(11(14)7-18(15,16)17)10-5-3-9(12)4-6-10/h3-6,8H,7H2,1-2H3,(H,15,16,17) CH$LINK: CAS 201668-32-8 CH$LINK: INCHIKEY SZCMHDLOUVZYST-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016617.txt b/BAFG/MSBNK-BAFG-CSL23111016617.txt index 753e46cc1dc..b3e2d1c9029 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016617.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016617.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)N(C1=CC=C(C=C1)F)C(=O)CS(=O)(=O)O CH$IUPAC: InChI=1S/C11H14FNO4S/c1-8(2)13(11(14)7-18(15,16)17)10-5-3-9(12)4-6-10/h3-6,8H,7H2,1-2H3,(H,15,16,17) CH$LINK: CAS 201668-32-8 CH$LINK: INCHIKEY SZCMHDLOUVZYST-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016618.txt b/BAFG/MSBNK-BAFG-CSL23111016618.txt index e03260db372..81b46675422 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016618.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016618.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)N(C1=CC=C(C=C1)F)C(=O)CS(=O)(=O)O CH$IUPAC: InChI=1S/C11H14FNO4S/c1-8(2)13(11(14)7-18(15,16)17)10-5-3-9(12)4-6-10/h3-6,8H,7H2,1-2H3,(H,15,16,17) CH$LINK: CAS 201668-32-8 CH$LINK: INCHIKEY SZCMHDLOUVZYST-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016619.txt b/BAFG/MSBNK-BAFG-CSL23111016619.txt index e9f8d2cf7aa..59af7f5419e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016619.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016619.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNCC(=O)Nc1c(cccc1C)C CH$IUPAC: InChI=1S/C12H18N2O/c1-4-13-8-11(15)14-12-9(2)6-5-7-10(12)3/h5-7,13H,4,8H2,1-3H3,(H,14,15) CH$LINK: CAS 7728-40-7 CH$LINK: INCHIKEY WRMRXPASUROZGT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016620.txt b/BAFG/MSBNK-BAFG-CSL23111016620.txt index b11e66b2171..5ccf92dbbff 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016620.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016620.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNCC(=O)Nc1c(cccc1C)C CH$IUPAC: InChI=1S/C12H18N2O/c1-4-13-8-11(15)14-12-9(2)6-5-7-10(12)3/h5-7,13H,4,8H2,1-3H3,(H,14,15) CH$LINK: CAS 7728-40-7 CH$LINK: INCHIKEY WRMRXPASUROZGT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016621.txt b/BAFG/MSBNK-BAFG-CSL23111016621.txt index be82453b3b9..41349e04f01 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016621.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016621.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNCC(=O)Nc1c(cccc1C)C CH$IUPAC: InChI=1S/C12H18N2O/c1-4-13-8-11(15)14-12-9(2)6-5-7-10(12)3/h5-7,13H,4,8H2,1-3H3,(H,14,15) CH$LINK: CAS 7728-40-7 CH$LINK: INCHIKEY WRMRXPASUROZGT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016622.txt b/BAFG/MSBNK-BAFG-CSL23111016622.txt index 8598851d208..3953aa38beb 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016622.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016622.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNCC(=O)Nc1c(cccc1C)C CH$IUPAC: InChI=1S/C12H18N2O/c1-4-13-8-11(15)14-12-9(2)6-5-7-10(12)3/h5-7,13H,4,8H2,1-3H3,(H,14,15) CH$LINK: CAS 7728-40-7 CH$LINK: INCHIKEY WRMRXPASUROZGT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016623.txt b/BAFG/MSBNK-BAFG-CSL23111016623.txt index c01afa07471..3ce3dda4bd5 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016623.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016623.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNCC(=O)Nc1c(cccc1C)C CH$IUPAC: InChI=1S/C12H18N2O/c1-4-13-8-11(15)14-12-9(2)6-5-7-10(12)3/h5-7,13H,4,8H2,1-3H3,(H,14,15) CH$LINK: CAS 7728-40-7 CH$LINK: INCHIKEY WRMRXPASUROZGT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016624.txt b/BAFG/MSBNK-BAFG-CSL23111016624.txt index 254f8d27803..252d48bf0b3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016624.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016624.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNCC(=O)Nc1c(cccc1C)C CH$IUPAC: InChI=1S/C12H18N2O/c1-4-13-8-11(15)14-12-9(2)6-5-7-10(12)3/h5-7,13H,4,8H2,1-3H3,(H,14,15) CH$LINK: CAS 7728-40-7 CH$LINK: INCHIKEY WRMRXPASUROZGT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016625.txt b/BAFG/MSBNK-BAFG-CSL23111016625.txt index 3b51f407573..eb033dd0d63 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016625.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016625.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNCC(=O)Nc1c(cccc1C)C CH$IUPAC: InChI=1S/C12H18N2O/c1-4-13-8-11(15)14-12-9(2)6-5-7-10(12)3/h5-7,13H,4,8H2,1-3H3,(H,14,15) CH$LINK: CAS 7728-40-7 CH$LINK: INCHIKEY WRMRXPASUROZGT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016626.txt b/BAFG/MSBNK-BAFG-CSL23111016626.txt index 802211655b4..3ba11f72203 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016626.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016626.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNCC(=O)Nc1c(cccc1C)C CH$IUPAC: InChI=1S/C12H18N2O/c1-4-13-8-11(15)14-12-9(2)6-5-7-10(12)3/h5-7,13H,4,8H2,1-3H3,(H,14,15) CH$LINK: CAS 7728-40-7 CH$LINK: INCHIKEY WRMRXPASUROZGT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016627.txt b/BAFG/MSBNK-BAFG-CSL23111016627.txt index 03b864efa10..023d6f883c9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016627.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016627.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNCC(=O)Nc1c(cccc1C)C CH$IUPAC: InChI=1S/C12H18N2O/c1-4-13-8-11(15)14-12-9(2)6-5-7-10(12)3/h5-7,13H,4,8H2,1-3H3,(H,14,15) CH$LINK: CAS 7728-40-7 CH$LINK: INCHIKEY WRMRXPASUROZGT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016628.txt b/BAFG/MSBNK-BAFG-CSL23111016628.txt index 18b5a239c8f..d7e7b0397ef 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016628.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016628.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNCC(=O)Nc1c(cccc1C)C CH$IUPAC: InChI=1S/C12H18N2O/c1-4-13-8-11(15)14-12-9(2)6-5-7-10(12)3/h5-7,13H,4,8H2,1-3H3,(H,14,15) CH$LINK: CAS 7728-40-7 CH$LINK: INCHIKEY WRMRXPASUROZGT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016629.txt b/BAFG/MSBNK-BAFG-CSL23111016629.txt index 24eb910b494..f3d488837ab 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016629.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016629.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNCC(=O)Nc1c(cccc1C)C CH$IUPAC: InChI=1S/C12H18N2O/c1-4-13-8-11(15)14-12-9(2)6-5-7-10(12)3/h5-7,13H,4,8H2,1-3H3,(H,14,15) CH$LINK: CAS 7728-40-7 CH$LINK: INCHIKEY WRMRXPASUROZGT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016630.txt b/BAFG/MSBNK-BAFG-CSL23111016630.txt index 4e675e2b2da..780bf2da7a1 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016630.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016630.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNCC(=O)Nc1c(cccc1C)C CH$IUPAC: InChI=1S/C12H18N2O/c1-4-13-8-11(15)14-12-9(2)6-5-7-10(12)3/h5-7,13H,4,8H2,1-3H3,(H,14,15) CH$LINK: CAS 7728-40-7 CH$LINK: INCHIKEY WRMRXPASUROZGT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016631.txt b/BAFG/MSBNK-BAFG-CSL23111016631.txt index 721b26ca310..8731ad14c33 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016631.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016631.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNCC(=O)Nc1c(cccc1C)C CH$IUPAC: InChI=1S/C12H18N2O/c1-4-13-8-11(15)14-12-9(2)6-5-7-10(12)3/h5-7,13H,4,8H2,1-3H3,(H,14,15) CH$LINK: CAS 7728-40-7 CH$LINK: INCHIKEY WRMRXPASUROZGT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016632.txt b/BAFG/MSBNK-BAFG-CSL23111016632.txt index 908f6860cbf..efe753d1db5 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016632.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016632.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNCC(=O)Nc1c(cccc1C)C CH$IUPAC: InChI=1S/C12H18N2O/c1-4-13-8-11(15)14-12-9(2)6-5-7-10(12)3/h5-7,13H,4,8H2,1-3H3,(H,14,15) CH$LINK: CAS 7728-40-7 CH$LINK: INCHIKEY WRMRXPASUROZGT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016633.txt b/BAFG/MSBNK-BAFG-CSL23111016633.txt index 613f0cb9fe6..c37769f9dfb 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016633.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016633.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNCC(=O)Nc1c(cccc1C)C CH$IUPAC: InChI=1S/C12H18N2O/c1-4-13-8-11(15)14-12-9(2)6-5-7-10(12)3/h5-7,13H,4,8H2,1-3H3,(H,14,15) CH$LINK: CAS 7728-40-7 CH$LINK: INCHIKEY WRMRXPASUROZGT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016634.txt b/BAFG/MSBNK-BAFG-CSL23111016634.txt index 33350e01a06..862c2b72957 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016634.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016634.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNCC(=O)Nc1c(cccc1C)C CH$IUPAC: InChI=1S/C12H18N2O/c1-4-13-8-11(15)14-12-9(2)6-5-7-10(12)3/h5-7,13H,4,8H2,1-3H3,(H,14,15) CH$LINK: CAS 7728-40-7 CH$LINK: INCHIKEY WRMRXPASUROZGT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016635.txt b/BAFG/MSBNK-BAFG-CSL23111016635.txt index 5779bbde1aa..ddf7f1b0eb5 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016635.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016635.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC1C(C=C(C=CC(=O)C(CC(C(C(C(CC(=O)O1)O)C)OC2C(C(C(C(O2)C)OC3CC(C(C(O CH$IUPAC: InChI=1S/C46H77NO17/c1-13-33-30(22-58-45-42(57-12)41(56-11)37(52)26(5)60-45)18-23(2)14-15-31(49)24(3)19-29(16-17-48)39(25(4)32(50)20-34(51)62-33)64-44-38(53)36(47(9)10)40(27(6)61-44)63-35-21-46(8,55)43(54)28(7)59-35/h14-15,17-18,24-30,32-33,35-45,50,52-55H,13,16,19-22H2,1-12H3 CH$LINK: CAS 1401-69-0 CH$LINK: INCHIKEY WBPYTXDJUQJLPQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000011; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbohydrates and carbohydrate conjugates AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016636.txt b/BAFG/MSBNK-BAFG-CSL23111016636.txt index 873c0fdb88d..b0dc3314bf5 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016636.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016636.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC1C(C=C(C=CC(=O)C(CC(C(C(C(CC(=O)O1)O)C)OC2C(C(C(C(O2)C)OC3CC(C(C(O CH$IUPAC: InChI=1S/C46H77NO17/c1-13-33-30(22-58-45-42(57-12)41(56-11)37(52)26(5)60-45)18-23(2)14-15-31(49)24(3)19-29(16-17-48)39(25(4)32(50)20-34(51)62-33)64-44-38(53)36(47(9)10)40(27(6)61-44)63-35-21-46(8,55)43(54)28(7)59-35/h14-15,17-18,24-30,32-33,35-45,50,52-55H,13,16,19-22H2,1-12H3 CH$LINK: CAS 1401-69-0 CH$LINK: INCHIKEY WBPYTXDJUQJLPQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000011; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbohydrates and carbohydrate conjugates AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016637.txt b/BAFG/MSBNK-BAFG-CSL23111016637.txt index ab4cd0b36d7..facd8d46bbe 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016637.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016637.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC1C(C=C(C=CC(=O)C(CC(C(C(C(CC(=O)O1)O)C)OC2C(C(C(C(O2)C)OC3CC(C(C(O CH$IUPAC: InChI=1S/C46H77NO17/c1-13-33-30(22-58-45-42(57-12)41(56-11)37(52)26(5)60-45)18-23(2)14-15-31(49)24(3)19-29(16-17-48)39(25(4)32(50)20-34(51)62-33)64-44-38(53)36(47(9)10)40(27(6)61-44)63-35-21-46(8,55)43(54)28(7)59-35/h14-15,17-18,24-30,32-33,35-45,50,52-55H,13,16,19-22H2,1-12H3 CH$LINK: CAS 1401-69-0 CH$LINK: INCHIKEY WBPYTXDJUQJLPQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000011; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbohydrates and carbohydrate conjugates AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016638.txt b/BAFG/MSBNK-BAFG-CSL23111016638.txt index 2662eca7ce8..b14910089db 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016638.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016638.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC1C(C=C(C=CC(=O)C(CC(C(C(C(CC(=O)O1)O)C)OC2C(C(C(C(O2)C)OC3CC(C(C(O CH$IUPAC: InChI=1S/C46H77NO17/c1-13-33-30(22-58-45-42(57-12)41(56-11)37(52)26(5)60-45)18-23(2)14-15-31(49)24(3)19-29(16-17-48)39(25(4)32(50)20-34(51)62-33)64-44-38(53)36(47(9)10)40(27(6)61-44)63-35-21-46(8,55)43(54)28(7)59-35/h14-15,17-18,24-30,32-33,35-45,50,52-55H,13,16,19-22H2,1-12H3 CH$LINK: CAS 1401-69-0 CH$LINK: INCHIKEY WBPYTXDJUQJLPQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000011; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbohydrates and carbohydrate conjugates AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016639.txt b/BAFG/MSBNK-BAFG-CSL23111016639.txt index 052d47bf5e3..50b3ec35b36 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016639.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016639.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC1C(C=C(C=CC(=O)C(CC(C(C(C(CC(=O)O1)O)C)OC2C(C(C(C(O2)C)OC3CC(C(C(O CH$IUPAC: InChI=1S/C46H77NO17/c1-13-33-30(22-58-45-42(57-12)41(56-11)37(52)26(5)60-45)18-23(2)14-15-31(49)24(3)19-29(16-17-48)39(25(4)32(50)20-34(51)62-33)64-44-38(53)36(47(9)10)40(27(6)61-44)63-35-21-46(8,55)43(54)28(7)59-35/h14-15,17-18,24-30,32-33,35-45,50,52-55H,13,16,19-22H2,1-12H3 CH$LINK: CAS 1401-69-0 CH$LINK: INCHIKEY WBPYTXDJUQJLPQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000011; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbohydrates and carbohydrate conjugates AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016640.txt b/BAFG/MSBNK-BAFG-CSL23111016640.txt index 9d85480c9ea..fa25ca5d2c4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016640.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016640.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC1C(C=C(C=CC(=O)C(CC(C(C(C(CC(=O)O1)O)C)OC2C(C(C(C(O2)C)OC3CC(C(C(O CH$IUPAC: InChI=1S/C46H77NO17/c1-13-33-30(22-58-45-42(57-12)41(56-11)37(52)26(5)60-45)18-23(2)14-15-31(49)24(3)19-29(16-17-48)39(25(4)32(50)20-34(51)62-33)64-44-38(53)36(47(9)10)40(27(6)61-44)63-35-21-46(8,55)43(54)28(7)59-35/h14-15,17-18,24-30,32-33,35-45,50,52-55H,13,16,19-22H2,1-12H3 CH$LINK: CAS 1401-69-0 CH$LINK: INCHIKEY WBPYTXDJUQJLPQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000011; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbohydrates and carbohydrate conjugates AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016641.txt b/BAFG/MSBNK-BAFG-CSL23111016641.txt index 2c36e2a89ad..5694d0da4fa 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016641.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016641.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC1C(C=C(C=CC(=O)C(CC(C(C(C(CC(=O)O1)O)C)OC2C(C(C(C(O2)C)OC3CC(C(C(O CH$IUPAC: InChI=1S/C46H77NO17/c1-13-33-30(22-58-45-42(57-12)41(56-11)37(52)26(5)60-45)18-23(2)14-15-31(49)24(3)19-29(16-17-48)39(25(4)32(50)20-34(51)62-33)64-44-38(53)36(47(9)10)40(27(6)61-44)63-35-21-46(8,55)43(54)28(7)59-35/h14-15,17-18,24-30,32-33,35-45,50,52-55H,13,16,19-22H2,1-12H3 CH$LINK: CAS 1401-69-0 CH$LINK: INCHIKEY WBPYTXDJUQJLPQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000011; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbohydrates and carbohydrate conjugates AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016642.txt b/BAFG/MSBNK-BAFG-CSL23111016642.txt index 9adab7f1d92..1180583bf9b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016642.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016642.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC1C(C=C(C=CC(=O)C(CC(C(C(C(CC(=O)O1)O)C)OC2C(C(C(C(O2)C)OC3CC(C(C(O CH$IUPAC: InChI=1S/C46H77NO17/c1-13-33-30(22-58-45-42(57-12)41(56-11)37(52)26(5)60-45)18-23(2)14-15-31(49)24(3)19-29(16-17-48)39(25(4)32(50)20-34(51)62-33)64-44-38(53)36(47(9)10)40(27(6)61-44)63-35-21-46(8,55)43(54)28(7)59-35/h14-15,17-18,24-30,32-33,35-45,50,52-55H,13,16,19-22H2,1-12H3 CH$LINK: CAS 1401-69-0 CH$LINK: INCHIKEY WBPYTXDJUQJLPQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000011; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbohydrates and carbohydrate conjugates AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016643.txt b/BAFG/MSBNK-BAFG-CSL23111016643.txt index 049663a4900..5f99dac77a9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016643.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016643.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC1C(C=C(C=CC(=O)C(CC(C(C(C(CC(=O)O1)O)C)OC2C(C(C(C(O2)C)OC3CC(C(C(O CH$IUPAC: InChI=1S/C46H77NO17/c1-13-33-30(22-58-45-42(57-12)41(56-11)37(52)26(5)60-45)18-23(2)14-15-31(49)24(3)19-29(16-17-48)39(25(4)32(50)20-34(51)62-33)64-44-38(53)36(47(9)10)40(27(6)61-44)63-35-21-46(8,55)43(54)28(7)59-35/h14-15,17-18,24-30,32-33,35-45,50,52-55H,13,16,19-22H2,1-12H3 CH$LINK: CAS 1401-69-0 CH$LINK: INCHIKEY WBPYTXDJUQJLPQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000011; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbohydrates and carbohydrate conjugates AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016644.txt b/BAFG/MSBNK-BAFG-CSL23111016644.txt index e6f13ce241b..e8e4f4c7cf7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016644.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016644.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC1C(C=C(C=CC(=O)C(CC(C(C(C(CC(=O)O1)O)C)OC2C(C(C(C(O2)C)OC3CC(C(C(O CH$IUPAC: InChI=1S/C46H77NO17/c1-13-33-30(22-58-45-42(57-12)41(56-11)37(52)26(5)60-45)18-23(2)14-15-31(49)24(3)19-29(16-17-48)39(25(4)32(50)20-34(51)62-33)64-44-38(53)36(47(9)10)40(27(6)61-44)63-35-21-46(8,55)43(54)28(7)59-35/h14-15,17-18,24-30,32-33,35-45,50,52-55H,13,16,19-22H2,1-12H3 CH$LINK: CAS 1401-69-0 CH$LINK: INCHIKEY WBPYTXDJUQJLPQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000011; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbohydrates and carbohydrate conjugates AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016645.txt b/BAFG/MSBNK-BAFG-CSL23111016645.txt index ad55cde6769..c9b065b9c10 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016645.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016645.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC1C(C=C(C=CC(=O)C(CC(C(C(C(CC(=O)O1)O)C)OC2C(C(C(C(O2)C)OC3CC(C(C(O CH$IUPAC: InChI=1S/C46H77NO17/c1-13-33-30(22-58-45-42(57-12)41(56-11)37(52)26(5)60-45)18-23(2)14-15-31(49)24(3)19-29(16-17-48)39(25(4)32(50)20-34(51)62-33)64-44-38(53)36(47(9)10)40(27(6)61-44)63-35-21-46(8,55)43(54)28(7)59-35/h14-15,17-18,24-30,32-33,35-45,50,52-55H,13,16,19-22H2,1-12H3 CH$LINK: CAS 1401-69-0 CH$LINK: INCHIKEY WBPYTXDJUQJLPQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000011; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbohydrates and carbohydrate conjugates AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016646.txt b/BAFG/MSBNK-BAFG-CSL23111016646.txt index 98c57ac2645..915a8f59797 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016646.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016646.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC1C(C=C(C=CC(=O)C(CC(C(C(C(CC(=O)O1)O)C)OC2C(C(C(C(O2)C)OC3CC(C(C(O CH$IUPAC: InChI=1S/C46H77NO17/c1-13-33-30(22-58-45-42(57-12)41(56-11)37(52)26(5)60-45)18-23(2)14-15-31(49)24(3)19-29(16-17-48)39(25(4)32(50)20-34(51)62-33)64-44-38(53)36(47(9)10)40(27(6)61-44)63-35-21-46(8,55)43(54)28(7)59-35/h14-15,17-18,24-30,32-33,35-45,50,52-55H,13,16,19-22H2,1-12H3 CH$LINK: CAS 1401-69-0 CH$LINK: INCHIKEY WBPYTXDJUQJLPQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000011; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbohydrates and carbohydrate conjugates AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016647.txt b/BAFG/MSBNK-BAFG-CSL23111016647.txt index 805914eef83..7e47a986637 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016647.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016647.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC1C(C=C(C=CC(=O)C(CC(C(C(C(CC(=O)O1)O)C)OC2C(C(C(C(O2)C)OC3CC(C(C(O CH$IUPAC: InChI=1S/C46H77NO17/c1-13-33-30(22-58-45-42(57-12)41(56-11)37(52)26(5)60-45)18-23(2)14-15-31(49)24(3)19-29(16-17-48)39(25(4)32(50)20-34(51)62-33)64-44-38(53)36(47(9)10)40(27(6)61-44)63-35-21-46(8,55)43(54)28(7)59-35/h14-15,17-18,24-30,32-33,35-45,50,52-55H,13,16,19-22H2,1-12H3 CH$LINK: CAS 1401-69-0 CH$LINK: INCHIKEY WBPYTXDJUQJLPQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000011; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbohydrates and carbohydrate conjugates AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016648.txt b/BAFG/MSBNK-BAFG-CSL23111016648.txt index d8c2992c3cb..8f2688e50c8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016648.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016648.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC1C(C=C(C=CC(=O)C(CC(C(C(C(CC(=O)O1)O)C)OC2C(C(C(C(O2)C)OC3CC(C(C(O CH$IUPAC: InChI=1S/C46H77NO17/c1-13-33-30(22-58-45-42(57-12)41(56-11)37(52)26(5)60-45)18-23(2)14-15-31(49)24(3)19-29(16-17-48)39(25(4)32(50)20-34(51)62-33)64-44-38(53)36(47(9)10)40(27(6)61-44)63-35-21-46(8,55)43(54)28(7)59-35/h14-15,17-18,24-30,32-33,35-45,50,52-55H,13,16,19-22H2,1-12H3 CH$LINK: CAS 1401-69-0 CH$LINK: INCHIKEY WBPYTXDJUQJLPQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000011; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbohydrates and carbohydrate conjugates AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016649.txt b/BAFG/MSBNK-BAFG-CSL23111016649.txt index 937da6fa85e..26386e25d0a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016649.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016649.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC1C(C=C(C=CC(=O)C(CC(C(C(C(CC(=O)O1)O)C)OC2C(C(C(C(O2)C)OC3CC(C(C(O CH$IUPAC: InChI=1S/C46H77NO17/c1-13-33-30(22-58-45-42(57-12)41(56-11)37(52)26(5)60-45)18-23(2)14-15-31(49)24(3)19-29(16-17-48)39(25(4)32(50)20-34(51)62-33)64-44-38(53)36(47(9)10)40(27(6)61-44)63-35-21-46(8,55)43(54)28(7)59-35/h14-15,17-18,24-30,32-33,35-45,50,52-55H,13,16,19-22H2,1-12H3 CH$LINK: CAS 1401-69-0 CH$LINK: INCHIKEY WBPYTXDJUQJLPQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000011; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbohydrates and carbohydrate conjugates AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016650.txt b/BAFG/MSBNK-BAFG-CSL23111016650.txt index b32e0fcd326..7bc44271b6a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016650.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016650.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC1C(C=C(C=CC(=O)C(CC(C(C(C(CC(=O)O1)O)C)OC2C(C(C(C(O2)C)OC3CC(C(C(O CH$IUPAC: InChI=1S/C46H77NO17/c1-13-33-30(22-58-45-42(57-12)41(56-11)37(52)26(5)60-45)18-23(2)14-15-31(49)24(3)19-29(16-17-48)39(25(4)32(50)20-34(51)62-33)64-44-38(53)36(47(9)10)40(27(6)61-44)63-35-21-46(8,55)43(54)28(7)59-35/h14-15,17-18,24-30,32-33,35-45,50,52-55H,13,16,19-22H2,1-12H3 CH$LINK: CAS 1401-69-0 CH$LINK: INCHIKEY WBPYTXDJUQJLPQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000011; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbohydrates and carbohydrate conjugates AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016651.txt b/BAFG/MSBNK-BAFG-CSL23111016651.txt index 6d51e398e37..02dff89dc43 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016651.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016651.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)C2=NC(C(=O)NC3=C2C=C(C=C3)Cl)O CH$IUPAC: InChI=1S/C15H11ClN2O2/c16-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)18-15(20)14(19)17-12/h1-8,15,20H,(H,17,19) CH$LINK: CAS 604-75-1 CH$LINK: INCHIKEY ADIMAYPTOBDMTL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004097; Organic compounds; Organoheterocyclic compounds; Benzodiazepines; 1,4-benzodiazepines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016652.txt b/BAFG/MSBNK-BAFG-CSL23111016652.txt index 06d164b952d..c1ea801a2cc 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016652.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016652.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)C2=NC(C(=O)NC3=C2C=C(C=C3)Cl)O CH$IUPAC: InChI=1S/C15H11ClN2O2/c16-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)18-15(20)14(19)17-12/h1-8,15,20H,(H,17,19) CH$LINK: CAS 604-75-1 CH$LINK: INCHIKEY ADIMAYPTOBDMTL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004097; Organic compounds; Organoheterocyclic compounds; Benzodiazepines; 1,4-benzodiazepines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016653.txt b/BAFG/MSBNK-BAFG-CSL23111016653.txt index ddd75fc6cb9..72600e5fc9e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016653.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016653.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)C2=NC(C(=O)NC3=C2C=C(C=C3)Cl)O CH$IUPAC: InChI=1S/C15H11ClN2O2/c16-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)18-15(20)14(19)17-12/h1-8,15,20H,(H,17,19) CH$LINK: CAS 604-75-1 CH$LINK: INCHIKEY ADIMAYPTOBDMTL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004097; Organic compounds; Organoheterocyclic compounds; Benzodiazepines; 1,4-benzodiazepines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016654.txt b/BAFG/MSBNK-BAFG-CSL23111016654.txt index 5183bc2ae7e..0bfd778712c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016654.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016654.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)C2=NC(C(=O)NC3=C2C=C(C=C3)Cl)O CH$IUPAC: InChI=1S/C15H11ClN2O2/c16-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)18-15(20)14(19)17-12/h1-8,15,20H,(H,17,19) CH$LINK: CAS 604-75-1 CH$LINK: INCHIKEY ADIMAYPTOBDMTL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004097; Organic compounds; Organoheterocyclic compounds; Benzodiazepines; 1,4-benzodiazepines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016655.txt b/BAFG/MSBNK-BAFG-CSL23111016655.txt index 342e227f117..2844fe54362 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016655.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016655.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)C2=NC(C(=O)NC3=C2C=C(C=C3)Cl)O CH$IUPAC: InChI=1S/C15H11ClN2O2/c16-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)18-15(20)14(19)17-12/h1-8,15,20H,(H,17,19) CH$LINK: CAS 604-75-1 CH$LINK: INCHIKEY ADIMAYPTOBDMTL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004097; Organic compounds; Organoheterocyclic compounds; Benzodiazepines; 1,4-benzodiazepines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016656.txt b/BAFG/MSBNK-BAFG-CSL23111016656.txt index 1ea6cea5ec1..b759824b4b0 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016656.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016656.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)C2=NC(C(=O)NC3=C2C=C(C=C3)Cl)O CH$IUPAC: InChI=1S/C15H11ClN2O2/c16-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)18-15(20)14(19)17-12/h1-8,15,20H,(H,17,19) CH$LINK: CAS 604-75-1 CH$LINK: INCHIKEY ADIMAYPTOBDMTL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004097; Organic compounds; Organoheterocyclic compounds; Benzodiazepines; 1,4-benzodiazepines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016657.txt b/BAFG/MSBNK-BAFG-CSL23111016657.txt index 4753ee7501d..cf898230fb5 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016657.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016657.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)C2=NC(C(=O)NC3=C2C=C(C=C3)Cl)O CH$IUPAC: InChI=1S/C15H11ClN2O2/c16-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)18-15(20)14(19)17-12/h1-8,15,20H,(H,17,19) CH$LINK: CAS 604-75-1 CH$LINK: INCHIKEY ADIMAYPTOBDMTL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004097; Organic compounds; Organoheterocyclic compounds; Benzodiazepines; 1,4-benzodiazepines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016658.txt b/BAFG/MSBNK-BAFG-CSL23111016658.txt index 94a87e85529..36cdfebf522 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016658.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016658.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)C2=NC(C(=O)NC3=C2C=C(C=C3)Cl)O CH$IUPAC: InChI=1S/C15H11ClN2O2/c16-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)18-15(20)14(19)17-12/h1-8,15,20H,(H,17,19) CH$LINK: CAS 604-75-1 CH$LINK: INCHIKEY ADIMAYPTOBDMTL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004097; Organic compounds; Organoheterocyclic compounds; Benzodiazepines; 1,4-benzodiazepines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016659.txt b/BAFG/MSBNK-BAFG-CSL23111016659.txt index fcbd09fff08..109067b1299 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016659.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016659.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)C2=NC(C(=O)NC3=C2C=C(C=C3)Cl)O CH$IUPAC: InChI=1S/C15H11ClN2O2/c16-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)18-15(20)14(19)17-12/h1-8,15,20H,(H,17,19) CH$LINK: CAS 604-75-1 CH$LINK: INCHIKEY ADIMAYPTOBDMTL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004097; Organic compounds; Organoheterocyclic compounds; Benzodiazepines; 1,4-benzodiazepines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016660.txt b/BAFG/MSBNK-BAFG-CSL23111016660.txt index 4cc6209cc0f..7370d7149b1 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016660.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016660.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)C2=NC(C(=O)NC3=C2C=C(C=C3)Cl)O CH$IUPAC: InChI=1S/C15H11ClN2O2/c16-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)18-15(20)14(19)17-12/h1-8,15,20H,(H,17,19) CH$LINK: CAS 604-75-1 CH$LINK: INCHIKEY ADIMAYPTOBDMTL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004097; Organic compounds; Organoheterocyclic compounds; Benzodiazepines; 1,4-benzodiazepines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016661.txt b/BAFG/MSBNK-BAFG-CSL23111016661.txt index 05f80e6e5b1..b74019f9825 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016661.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016661.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)C2=NC(C(=O)NC3=C2C=C(C=C3)Cl)O CH$IUPAC: InChI=1S/C15H11ClN2O2/c16-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)18-15(20)14(19)17-12/h1-8,15,20H,(H,17,19) CH$LINK: CAS 604-75-1 CH$LINK: INCHIKEY ADIMAYPTOBDMTL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004097; Organic compounds; Organoheterocyclic compounds; Benzodiazepines; 1,4-benzodiazepines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016662.txt b/BAFG/MSBNK-BAFG-CSL23111016662.txt index 48e82a47675..da3a225e6ee 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016662.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016662.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)C2=NC(C(=O)NC3=C2C=C(C=C3)Cl)O CH$IUPAC: InChI=1S/C15H11ClN2O2/c16-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)18-15(20)14(19)17-12/h1-8,15,20H,(H,17,19) CH$LINK: CAS 604-75-1 CH$LINK: INCHIKEY ADIMAYPTOBDMTL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004097; Organic compounds; Organoheterocyclic compounds; Benzodiazepines; 1,4-benzodiazepines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016663.txt b/BAFG/MSBNK-BAFG-CSL23111016663.txt index b922db85cda..696856eb232 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016663.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016663.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)C2=NC(C(=O)NC3=C2C=C(C=C3)Cl)O CH$IUPAC: InChI=1S/C15H11ClN2O2/c16-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)18-15(20)14(19)17-12/h1-8,15,20H,(H,17,19) CH$LINK: CAS 604-75-1 CH$LINK: INCHIKEY ADIMAYPTOBDMTL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004097; Organic compounds; Organoheterocyclic compounds; Benzodiazepines; 1,4-benzodiazepines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016664.txt b/BAFG/MSBNK-BAFG-CSL23111016664.txt index 7ecc21b0ad3..6163ecb6daa 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016664.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016664.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)C2=NC(C(=O)NC3=C2C=C(C=C3)Cl)O CH$IUPAC: InChI=1S/C15H11ClN2O2/c16-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)18-15(20)14(19)17-12/h1-8,15,20H,(H,17,19) CH$LINK: CAS 604-75-1 CH$LINK: INCHIKEY ADIMAYPTOBDMTL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004097; Organic compounds; Organoheterocyclic compounds; Benzodiazepines; 1,4-benzodiazepines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016665.txt b/BAFG/MSBNK-BAFG-CSL23111016665.txt index 603984e437e..b633627fc40 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016665.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016665.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)C2=NC(C(=O)NC3=C2C=C(C=C3)Cl)O CH$IUPAC: InChI=1S/C15H11ClN2O2/c16-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)18-15(20)14(19)17-12/h1-8,15,20H,(H,17,19) CH$LINK: CAS 604-75-1 CH$LINK: INCHIKEY ADIMAYPTOBDMTL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004097; Organic compounds; Organoheterocyclic compounds; Benzodiazepines; 1,4-benzodiazepines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016666.txt b/BAFG/MSBNK-BAFG-CSL23111016666.txt index 09188c48e61..c2d52e165d0 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016666.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016666.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)C2=NC(C(=O)NC3=C2C=C(C=C3)Cl)O CH$IUPAC: InChI=1S/C15H11ClN2O2/c16-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)18-15(20)14(19)17-12/h1-8,15,20H,(H,17,19) CH$LINK: CAS 604-75-1 CH$LINK: INCHIKEY ADIMAYPTOBDMTL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004097; Organic compounds; Organoheterocyclic compounds; Benzodiazepines; 1,4-benzodiazepines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016667.txt b/BAFG/MSBNK-BAFG-CSL23111016667.txt index e1b02128b79..711522b1f04 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016667.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016667.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)N=C(S2)SCSC#N CH$IUPAC: InChI=1S/C9H6N2S3/c10-5-12-6-13-9-11-7-3-1-2-4-8(7)14-9/h1-4H,6H2 CH$LINK: CAS 21564-17-0 CH$LINK: INCHIKEY TUBQDCKAWGHZPF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016668.txt b/BAFG/MSBNK-BAFG-CSL23111016668.txt index 36b1ca29aec..6d10f680d8f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016668.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016668.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)N=C(S2)SCSC#N CH$IUPAC: InChI=1S/C9H6N2S3/c10-5-12-6-13-9-11-7-3-1-2-4-8(7)14-9/h1-4H,6H2 CH$LINK: CAS 21564-17-0 CH$LINK: INCHIKEY TUBQDCKAWGHZPF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016669.txt b/BAFG/MSBNK-BAFG-CSL23111016669.txt index a1259607d95..d9063ba4023 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016669.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016669.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)N=C(S2)SCSC#N CH$IUPAC: InChI=1S/C9H6N2S3/c10-5-12-6-13-9-11-7-3-1-2-4-8(7)14-9/h1-4H,6H2 CH$LINK: CAS 21564-17-0 CH$LINK: INCHIKEY TUBQDCKAWGHZPF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016670.txt b/BAFG/MSBNK-BAFG-CSL23111016670.txt index 3fce0de3a0a..adc89801844 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016670.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016670.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)N=C(S2)SCSC#N CH$IUPAC: InChI=1S/C9H6N2S3/c10-5-12-6-13-9-11-7-3-1-2-4-8(7)14-9/h1-4H,6H2 CH$LINK: CAS 21564-17-0 CH$LINK: INCHIKEY TUBQDCKAWGHZPF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016671.txt b/BAFG/MSBNK-BAFG-CSL23111016671.txt index 3f11e54b910..0b4c54d1f64 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016671.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016671.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)N=C(S2)SCSC#N CH$IUPAC: InChI=1S/C9H6N2S3/c10-5-12-6-13-9-11-7-3-1-2-4-8(7)14-9/h1-4H,6H2 CH$LINK: CAS 21564-17-0 CH$LINK: INCHIKEY TUBQDCKAWGHZPF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016672.txt b/BAFG/MSBNK-BAFG-CSL23111016672.txt index 8ae6f748596..9b8a55394a1 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016672.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016672.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)N=C(S2)SCSC#N CH$IUPAC: InChI=1S/C9H6N2S3/c10-5-12-6-13-9-11-7-3-1-2-4-8(7)14-9/h1-4H,6H2 CH$LINK: CAS 21564-17-0 CH$LINK: INCHIKEY TUBQDCKAWGHZPF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016673.txt b/BAFG/MSBNK-BAFG-CSL23111016673.txt index 2ee5a8d6047..06098435695 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016673.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016673.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)N=C(S2)SCSC#N CH$IUPAC: InChI=1S/C9H6N2S3/c10-5-12-6-13-9-11-7-3-1-2-4-8(7)14-9/h1-4H,6H2 CH$LINK: CAS 21564-17-0 CH$LINK: INCHIKEY TUBQDCKAWGHZPF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016674.txt b/BAFG/MSBNK-BAFG-CSL23111016674.txt index d6c75785397..069e1cfb86a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016674.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016674.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)N=C(S2)SCSC#N CH$IUPAC: InChI=1S/C9H6N2S3/c10-5-12-6-13-9-11-7-3-1-2-4-8(7)14-9/h1-4H,6H2 CH$LINK: CAS 21564-17-0 CH$LINK: INCHIKEY TUBQDCKAWGHZPF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016675.txt b/BAFG/MSBNK-BAFG-CSL23111016675.txt index b6f384d79bc..002403986da 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016675.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016675.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)N=C(S2)SCSC#N CH$IUPAC: InChI=1S/C9H6N2S3/c10-5-12-6-13-9-11-7-3-1-2-4-8(7)14-9/h1-4H,6H2 CH$LINK: CAS 21564-17-0 CH$LINK: INCHIKEY TUBQDCKAWGHZPF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016676.txt b/BAFG/MSBNK-BAFG-CSL23111016676.txt index 1b160e377b4..43561322847 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016676.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016676.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)N=C(S2)SCSC#N CH$IUPAC: InChI=1S/C9H6N2S3/c10-5-12-6-13-9-11-7-3-1-2-4-8(7)14-9/h1-4H,6H2 CH$LINK: CAS 21564-17-0 CH$LINK: INCHIKEY TUBQDCKAWGHZPF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016677.txt b/BAFG/MSBNK-BAFG-CSL23111016677.txt index c79c577eb44..cad2576c1bd 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016677.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016677.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)N=C(S2)SCSC#N CH$IUPAC: InChI=1S/C9H6N2S3/c10-5-12-6-13-9-11-7-3-1-2-4-8(7)14-9/h1-4H,6H2 CH$LINK: CAS 21564-17-0 CH$LINK: INCHIKEY TUBQDCKAWGHZPF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016678.txt b/BAFG/MSBNK-BAFG-CSL23111016678.txt index b480840c2fb..6392b78a6b7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016678.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016678.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)N=C(S2)SCSC#N CH$IUPAC: InChI=1S/C9H6N2S3/c10-5-12-6-13-9-11-7-3-1-2-4-8(7)14-9/h1-4H,6H2 CH$LINK: CAS 21564-17-0 CH$LINK: INCHIKEY TUBQDCKAWGHZPF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016679.txt b/BAFG/MSBNK-BAFG-CSL23111016679.txt index a0e93f318f0..6d8f916660c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016679.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016679.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)N=C(S2)SCSC#N CH$IUPAC: InChI=1S/C9H6N2S3/c10-5-12-6-13-9-11-7-3-1-2-4-8(7)14-9/h1-4H,6H2 CH$LINK: CAS 21564-17-0 CH$LINK: INCHIKEY TUBQDCKAWGHZPF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016680.txt b/BAFG/MSBNK-BAFG-CSL23111016680.txt index 8d772b9d050..aeb55dd00b0 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016680.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016680.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)N=C(S2)SCSC#N CH$IUPAC: InChI=1S/C9H6N2S3/c10-5-12-6-13-9-11-7-3-1-2-4-8(7)14-9/h1-4H,6H2 CH$LINK: CAS 21564-17-0 CH$LINK: INCHIKEY TUBQDCKAWGHZPF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016681.txt b/BAFG/MSBNK-BAFG-CSL23111016681.txt index d36108ebc37..0bbe983b8c8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016681.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016681.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)N=C(S2)SCSC#N CH$IUPAC: InChI=1S/C9H6N2S3/c10-5-12-6-13-9-11-7-3-1-2-4-8(7)14-9/h1-4H,6H2 CH$LINK: CAS 21564-17-0 CH$LINK: INCHIKEY TUBQDCKAWGHZPF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016682.txt b/BAFG/MSBNK-BAFG-CSL23111016682.txt index 561eccaf58d..706756b569f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016682.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016682.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)N=C(S2)SCSC#N CH$IUPAC: InChI=1S/C9H6N2S3/c10-5-12-6-13-9-11-7-3-1-2-4-8(7)14-9/h1-4H,6H2 CH$LINK: CAS 21564-17-0 CH$LINK: INCHIKEY TUBQDCKAWGHZPF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016683.txt b/BAFG/MSBNK-BAFG-CSL23111016683.txt index 4c1e9c36efe..8eccc4d96db 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016683.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016683.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)N(C1=CC=C(C=C1)F)C(=O)COC2=NN=C(S2)C(F)(F)F CH$IUPAC: InChI=1S/C14H13F4N3O2S/c1-8(2)21(10-5-3-9(15)4-6-10)11(22)7-23-13-20-19-12(24-13)14(16,17)18/h3-6,8H,7H2,1-2H3 CH$LINK: CAS 142459-58-3 CH$LINK: INCHIKEY IANUJLZYFUDJIH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016684.txt b/BAFG/MSBNK-BAFG-CSL23111016684.txt index 6b3329057eb..5ee3f104e6e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016684.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016684.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)N(C1=CC=C(C=C1)F)C(=O)COC2=NN=C(S2)C(F)(F)F CH$IUPAC: InChI=1S/C14H13F4N3O2S/c1-8(2)21(10-5-3-9(15)4-6-10)11(22)7-23-13-20-19-12(24-13)14(16,17)18/h3-6,8H,7H2,1-2H3 CH$LINK: CAS 142459-58-3 CH$LINK: INCHIKEY IANUJLZYFUDJIH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016685.txt b/BAFG/MSBNK-BAFG-CSL23111016685.txt index d8076f732d7..df10dce1921 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016685.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016685.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)N(C1=CC=C(C=C1)F)C(=O)COC2=NN=C(S2)C(F)(F)F CH$IUPAC: InChI=1S/C14H13F4N3O2S/c1-8(2)21(10-5-3-9(15)4-6-10)11(22)7-23-13-20-19-12(24-13)14(16,17)18/h3-6,8H,7H2,1-2H3 CH$LINK: CAS 142459-58-3 CH$LINK: INCHIKEY IANUJLZYFUDJIH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016686.txt b/BAFG/MSBNK-BAFG-CSL23111016686.txt index aaa0493d512..af96a638b7f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016686.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016686.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)N(C1=CC=C(C=C1)F)C(=O)COC2=NN=C(S2)C(F)(F)F CH$IUPAC: InChI=1S/C14H13F4N3O2S/c1-8(2)21(10-5-3-9(15)4-6-10)11(22)7-23-13-20-19-12(24-13)14(16,17)18/h3-6,8H,7H2,1-2H3 CH$LINK: CAS 142459-58-3 CH$LINK: INCHIKEY IANUJLZYFUDJIH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016687.txt b/BAFG/MSBNK-BAFG-CSL23111016687.txt index 38d413fd7fd..6616c6273ac 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016687.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016687.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)N(C1=CC=C(C=C1)F)C(=O)COC2=NN=C(S2)C(F)(F)F CH$IUPAC: InChI=1S/C14H13F4N3O2S/c1-8(2)21(10-5-3-9(15)4-6-10)11(22)7-23-13-20-19-12(24-13)14(16,17)18/h3-6,8H,7H2,1-2H3 CH$LINK: CAS 142459-58-3 CH$LINK: INCHIKEY IANUJLZYFUDJIH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016688.txt b/BAFG/MSBNK-BAFG-CSL23111016688.txt index 664646ece87..b7678b5d7dd 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016688.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016688.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)N(C1=CC=C(C=C1)F)C(=O)COC2=NN=C(S2)C(F)(F)F CH$IUPAC: InChI=1S/C14H13F4N3O2S/c1-8(2)21(10-5-3-9(15)4-6-10)11(22)7-23-13-20-19-12(24-13)14(16,17)18/h3-6,8H,7H2,1-2H3 CH$LINK: CAS 142459-58-3 CH$LINK: INCHIKEY IANUJLZYFUDJIH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016689.txt b/BAFG/MSBNK-BAFG-CSL23111016689.txt index 13142839da2..7f27b12e9fe 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016689.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016689.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)N(C1=CC=C(C=C1)F)C(=O)COC2=NN=C(S2)C(F)(F)F CH$IUPAC: InChI=1S/C14H13F4N3O2S/c1-8(2)21(10-5-3-9(15)4-6-10)11(22)7-23-13-20-19-12(24-13)14(16,17)18/h3-6,8H,7H2,1-2H3 CH$LINK: CAS 142459-58-3 CH$LINK: INCHIKEY IANUJLZYFUDJIH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016690.txt b/BAFG/MSBNK-BAFG-CSL23111016690.txt index f77ea361ce3..67bd7604fa2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016690.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016690.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)N(C1=CC=C(C=C1)F)C(=O)COC2=NN=C(S2)C(F)(F)F CH$IUPAC: InChI=1S/C14H13F4N3O2S/c1-8(2)21(10-5-3-9(15)4-6-10)11(22)7-23-13-20-19-12(24-13)14(16,17)18/h3-6,8H,7H2,1-2H3 CH$LINK: CAS 142459-58-3 CH$LINK: INCHIKEY IANUJLZYFUDJIH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016691.txt b/BAFG/MSBNK-BAFG-CSL23111016691.txt index 20b348d0667..dfb0fd8619d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016691.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016691.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)N(C1=CC=C(C=C1)F)C(=O)COC2=NN=C(S2)C(F)(F)F CH$IUPAC: InChI=1S/C14H13F4N3O2S/c1-8(2)21(10-5-3-9(15)4-6-10)11(22)7-23-13-20-19-12(24-13)14(16,17)18/h3-6,8H,7H2,1-2H3 CH$LINK: CAS 142459-58-3 CH$LINK: INCHIKEY IANUJLZYFUDJIH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016692.txt b/BAFG/MSBNK-BAFG-CSL23111016692.txt index 6345b157e90..fed9e8e090a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016692.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016692.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)N(C1=CC=C(C=C1)F)C(=O)COC2=NN=C(S2)C(F)(F)F CH$IUPAC: InChI=1S/C14H13F4N3O2S/c1-8(2)21(10-5-3-9(15)4-6-10)11(22)7-23-13-20-19-12(24-13)14(16,17)18/h3-6,8H,7H2,1-2H3 CH$LINK: CAS 142459-58-3 CH$LINK: INCHIKEY IANUJLZYFUDJIH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016693.txt b/BAFG/MSBNK-BAFG-CSL23111016693.txt index 9af1d764d1d..f67c5daddbf 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016693.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016693.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)N(C1=CC=C(C=C1)F)C(=O)COC2=NN=C(S2)C(F)(F)F CH$IUPAC: InChI=1S/C14H13F4N3O2S/c1-8(2)21(10-5-3-9(15)4-6-10)11(22)7-23-13-20-19-12(24-13)14(16,17)18/h3-6,8H,7H2,1-2H3 CH$LINK: CAS 142459-58-3 CH$LINK: INCHIKEY IANUJLZYFUDJIH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016694.txt b/BAFG/MSBNK-BAFG-CSL23111016694.txt index 6d808e88de6..6c3aeb5e663 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016694.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016694.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)N(C1=CC=C(C=C1)F)C(=O)COC2=NN=C(S2)C(F)(F)F CH$IUPAC: InChI=1S/C14H13F4N3O2S/c1-8(2)21(10-5-3-9(15)4-6-10)11(22)7-23-13-20-19-12(24-13)14(16,17)18/h3-6,8H,7H2,1-2H3 CH$LINK: CAS 142459-58-3 CH$LINK: INCHIKEY IANUJLZYFUDJIH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016695.txt b/BAFG/MSBNK-BAFG-CSL23111016695.txt index be2c74ef45c..6675dc41719 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016695.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016695.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)N(C1=CC=C(C=C1)F)C(=O)COC2=NN=C(S2)C(F)(F)F CH$IUPAC: InChI=1S/C14H13F4N3O2S/c1-8(2)21(10-5-3-9(15)4-6-10)11(22)7-23-13-20-19-12(24-13)14(16,17)18/h3-6,8H,7H2,1-2H3 CH$LINK: CAS 142459-58-3 CH$LINK: INCHIKEY IANUJLZYFUDJIH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016696.txt b/BAFG/MSBNK-BAFG-CSL23111016696.txt index f93ec85e142..eccc1384980 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016696.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016696.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)N(C1=CC=C(C=C1)F)C(=O)COC2=NN=C(S2)C(F)(F)F CH$IUPAC: InChI=1S/C14H13F4N3O2S/c1-8(2)21(10-5-3-9(15)4-6-10)11(22)7-23-13-20-19-12(24-13)14(16,17)18/h3-6,8H,7H2,1-2H3 CH$LINK: CAS 142459-58-3 CH$LINK: INCHIKEY IANUJLZYFUDJIH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016697.txt b/BAFG/MSBNK-BAFG-CSL23111016697.txt index 75afad0c764..e440859ceb7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016697.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016697.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)N(C1=CC=C(C=C1)F)C(=O)COC2=NN=C(S2)C(F)(F)F CH$IUPAC: InChI=1S/C14H13F4N3O2S/c1-8(2)21(10-5-3-9(15)4-6-10)11(22)7-23-13-20-19-12(24-13)14(16,17)18/h3-6,8H,7H2,1-2H3 CH$LINK: CAS 142459-58-3 CH$LINK: INCHIKEY IANUJLZYFUDJIH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016698.txt b/BAFG/MSBNK-BAFG-CSL23111016698.txt index 0f8e4f3f211..ea9ade9f14e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016698.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016698.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)N(C1=CC=C(C=C1)F)C(=O)COC2=NN=C(S2)C(F)(F)F CH$IUPAC: InChI=1S/C14H13F4N3O2S/c1-8(2)21(10-5-3-9(15)4-6-10)11(22)7-23-13-20-19-12(24-13)14(16,17)18/h3-6,8H,7H2,1-2H3 CH$LINK: CAS 142459-58-3 CH$LINK: INCHIKEY IANUJLZYFUDJIH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016699.txt b/BAFG/MSBNK-BAFG-CSL23111016699.txt index 9e463f01e02..5067be0c55a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016699.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016699.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)N2C(=O)C(=C(C=N2)N)Cl CH$IUPAC: InChI=1S/C10H8ClN3O/c11-9-8(12)6-13-14(10(9)15)7-4-2-1-3-5-7/h1-6H,12H2 CH$LINK: CAS 1698-60-8 CH$LINK: INCHIKEY WYKYKTKDBLFHCY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000074; Organic compounds; Organoheterocyclic compounds; Diazines; Pyridazines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016700.txt b/BAFG/MSBNK-BAFG-CSL23111016700.txt index 05aa411ea3a..35f8dc6ceef 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016700.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016700.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)N2C(=O)C(=C(C=N2)N)Cl CH$IUPAC: InChI=1S/C10H8ClN3O/c11-9-8(12)6-13-14(10(9)15)7-4-2-1-3-5-7/h1-6H,12H2 CH$LINK: CAS 1698-60-8 CH$LINK: INCHIKEY WYKYKTKDBLFHCY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000074; Organic compounds; Organoheterocyclic compounds; Diazines; Pyridazines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016701.txt b/BAFG/MSBNK-BAFG-CSL23111016701.txt index 0b3485cd305..106b1e9d3c7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016701.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016701.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)N2C(=O)C(=C(C=N2)N)Cl CH$IUPAC: InChI=1S/C10H8ClN3O/c11-9-8(12)6-13-14(10(9)15)7-4-2-1-3-5-7/h1-6H,12H2 CH$LINK: CAS 1698-60-8 CH$LINK: INCHIKEY WYKYKTKDBLFHCY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000074; Organic compounds; Organoheterocyclic compounds; Diazines; Pyridazines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016702.txt b/BAFG/MSBNK-BAFG-CSL23111016702.txt index 4a6269b756e..8ee58d44626 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016702.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016702.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)N2C(=O)C(=C(C=N2)N)Cl CH$IUPAC: InChI=1S/C10H8ClN3O/c11-9-8(12)6-13-14(10(9)15)7-4-2-1-3-5-7/h1-6H,12H2 CH$LINK: CAS 1698-60-8 CH$LINK: INCHIKEY WYKYKTKDBLFHCY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000074; Organic compounds; Organoheterocyclic compounds; Diazines; Pyridazines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016703.txt b/BAFG/MSBNK-BAFG-CSL23111016703.txt index 35339033669..387ad1326e8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016703.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016703.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)N2C(=O)C(=C(C=N2)N)Cl CH$IUPAC: InChI=1S/C10H8ClN3O/c11-9-8(12)6-13-14(10(9)15)7-4-2-1-3-5-7/h1-6H,12H2 CH$LINK: CAS 1698-60-8 CH$LINK: INCHIKEY WYKYKTKDBLFHCY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000074; Organic compounds; Organoheterocyclic compounds; Diazines; Pyridazines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016704.txt b/BAFG/MSBNK-BAFG-CSL23111016704.txt index 47b3ba2f9bd..59b945544e1 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016704.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016704.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)N2C(=O)C(=C(C=N2)N)Cl CH$IUPAC: InChI=1S/C10H8ClN3O/c11-9-8(12)6-13-14(10(9)15)7-4-2-1-3-5-7/h1-6H,12H2 CH$LINK: CAS 1698-60-8 CH$LINK: INCHIKEY WYKYKTKDBLFHCY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000074; Organic compounds; Organoheterocyclic compounds; Diazines; Pyridazines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016705.txt b/BAFG/MSBNK-BAFG-CSL23111016705.txt index f96f0c78849..db68aa6d8c7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016705.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016705.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)N2C(=O)C(=C(C=N2)N)Cl CH$IUPAC: InChI=1S/C10H8ClN3O/c11-9-8(12)6-13-14(10(9)15)7-4-2-1-3-5-7/h1-6H,12H2 CH$LINK: CAS 1698-60-8 CH$LINK: INCHIKEY WYKYKTKDBLFHCY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000074; Organic compounds; Organoheterocyclic compounds; Diazines; Pyridazines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016706.txt b/BAFG/MSBNK-BAFG-CSL23111016706.txt index b15ead917a8..f121b0eea18 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016706.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016706.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)N2C(=O)C(=C(C=N2)N)Cl CH$IUPAC: InChI=1S/C10H8ClN3O/c11-9-8(12)6-13-14(10(9)15)7-4-2-1-3-5-7/h1-6H,12H2 CH$LINK: CAS 1698-60-8 CH$LINK: INCHIKEY WYKYKTKDBLFHCY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000074; Organic compounds; Organoheterocyclic compounds; Diazines; Pyridazines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016707.txt b/BAFG/MSBNK-BAFG-CSL23111016707.txt index 1b01014f15e..d6737a9ab20 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016707.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016707.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)N2C(=O)C(=C(C=N2)N)Cl CH$IUPAC: InChI=1S/C10H8ClN3O/c11-9-8(12)6-13-14(10(9)15)7-4-2-1-3-5-7/h1-6H,12H2 CH$LINK: CAS 1698-60-8 CH$LINK: INCHIKEY WYKYKTKDBLFHCY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000074; Organic compounds; Organoheterocyclic compounds; Diazines; Pyridazines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016708.txt b/BAFG/MSBNK-BAFG-CSL23111016708.txt index 2e3aa7f04ed..a5b812076dd 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016708.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016708.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)N2C(=O)C(=C(C=N2)N)Cl CH$IUPAC: InChI=1S/C10H8ClN3O/c11-9-8(12)6-13-14(10(9)15)7-4-2-1-3-5-7/h1-6H,12H2 CH$LINK: CAS 1698-60-8 CH$LINK: INCHIKEY WYKYKTKDBLFHCY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000074; Organic compounds; Organoheterocyclic compounds; Diazines; Pyridazines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016709.txt b/BAFG/MSBNK-BAFG-CSL23111016709.txt index 408be7fcf6c..4824f4193ce 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016709.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016709.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)N2C(=O)C(=C(C=N2)N)Cl CH$IUPAC: InChI=1S/C10H8ClN3O/c11-9-8(12)6-13-14(10(9)15)7-4-2-1-3-5-7/h1-6H,12H2 CH$LINK: CAS 1698-60-8 CH$LINK: INCHIKEY WYKYKTKDBLFHCY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000074; Organic compounds; Organoheterocyclic compounds; Diazines; Pyridazines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016710.txt b/BAFG/MSBNK-BAFG-CSL23111016710.txt index 5c5e224e49b..a404e398dda 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016710.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016710.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)N2C(=O)C(=C(C=N2)N)Cl CH$IUPAC: InChI=1S/C10H8ClN3O/c11-9-8(12)6-13-14(10(9)15)7-4-2-1-3-5-7/h1-6H,12H2 CH$LINK: CAS 1698-60-8 CH$LINK: INCHIKEY WYKYKTKDBLFHCY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000074; Organic compounds; Organoheterocyclic compounds; Diazines; Pyridazines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016711.txt b/BAFG/MSBNK-BAFG-CSL23111016711.txt index a2cc50ce451..a88d0250d81 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016711.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016711.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)N2C(=O)C(=C(C=N2)N)Cl CH$IUPAC: InChI=1S/C10H8ClN3O/c11-9-8(12)6-13-14(10(9)15)7-4-2-1-3-5-7/h1-6H,12H2 CH$LINK: CAS 1698-60-8 CH$LINK: INCHIKEY WYKYKTKDBLFHCY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000074; Organic compounds; Organoheterocyclic compounds; Diazines; Pyridazines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016712.txt b/BAFG/MSBNK-BAFG-CSL23111016712.txt index 3d661128136..88ed94ec805 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016712.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016712.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)N2C(=O)C(=C(C=N2)N)Cl CH$IUPAC: InChI=1S/C10H8ClN3O/c11-9-8(12)6-13-14(10(9)15)7-4-2-1-3-5-7/h1-6H,12H2 CH$LINK: CAS 1698-60-8 CH$LINK: INCHIKEY WYKYKTKDBLFHCY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000074; Organic compounds; Organoheterocyclic compounds; Diazines; Pyridazines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016713.txt b/BAFG/MSBNK-BAFG-CSL23111016713.txt index eb9819b7ea5..de8ccb94a0a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016713.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016713.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)N2C(=O)C(=C(C=N2)N)Cl CH$IUPAC: InChI=1S/C10H8ClN3O/c11-9-8(12)6-13-14(10(9)15)7-4-2-1-3-5-7/h1-6H,12H2 CH$LINK: CAS 1698-60-8 CH$LINK: INCHIKEY WYKYKTKDBLFHCY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000074; Organic compounds; Organoheterocyclic compounds; Diazines; Pyridazines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016714.txt b/BAFG/MSBNK-BAFG-CSL23111016714.txt index 085151e355a..290ce0d2ec1 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016714.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016714.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)N2C(=O)C(=C(C=N2)N)Cl CH$IUPAC: InChI=1S/C10H8ClN3O/c11-9-8(12)6-13-14(10(9)15)7-4-2-1-3-5-7/h1-6H,12H2 CH$LINK: CAS 1698-60-8 CH$LINK: INCHIKEY WYKYKTKDBLFHCY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000074; Organic compounds; Organoheterocyclic compounds; Diazines; Pyridazines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016715.txt b/BAFG/MSBNK-BAFG-CSL23111016715.txt index d6ac2ef72e8..7237d4cc86b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016715.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016715.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCN(CCC)C(=O)SCC1=CC=CC=C1 CH$IUPAC: InChI=1S/C14H21NOS/c1-3-10-15(11-4-2)14(16)17-12-13-8-6-5-7-9-13/h5-9H,3-4,10-12H2,1-2H3 CH$LINK: CAS 52888-80-9 CH$LINK: INCHIKEY NQLVQOSNDJXLKG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016716.txt b/BAFG/MSBNK-BAFG-CSL23111016716.txt index a25e265a4f4..623fa7f062a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016716.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016716.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCN(CCC)C(=O)SCC1=CC=CC=C1 CH$IUPAC: InChI=1S/C14H21NOS/c1-3-10-15(11-4-2)14(16)17-12-13-8-6-5-7-9-13/h5-9H,3-4,10-12H2,1-2H3 CH$LINK: CAS 52888-80-9 CH$LINK: INCHIKEY NQLVQOSNDJXLKG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016717.txt b/BAFG/MSBNK-BAFG-CSL23111016717.txt index af1e351d764..9fdf728c63a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016717.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016717.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCN(CCC)C(=O)SCC1=CC=CC=C1 CH$IUPAC: InChI=1S/C14H21NOS/c1-3-10-15(11-4-2)14(16)17-12-13-8-6-5-7-9-13/h5-9H,3-4,10-12H2,1-2H3 CH$LINK: CAS 52888-80-9 CH$LINK: INCHIKEY NQLVQOSNDJXLKG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016718.txt b/BAFG/MSBNK-BAFG-CSL23111016718.txt index 2427b8cf509..b6254360ab4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016718.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016718.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCN(CCC)C(=O)SCC1=CC=CC=C1 CH$IUPAC: InChI=1S/C14H21NOS/c1-3-10-15(11-4-2)14(16)17-12-13-8-6-5-7-9-13/h5-9H,3-4,10-12H2,1-2H3 CH$LINK: CAS 52888-80-9 CH$LINK: INCHIKEY NQLVQOSNDJXLKG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016719.txt b/BAFG/MSBNK-BAFG-CSL23111016719.txt index 305707446f7..bbc127e8fec 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016719.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016719.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCN(CCC)C(=O)SCC1=CC=CC=C1 CH$IUPAC: InChI=1S/C14H21NOS/c1-3-10-15(11-4-2)14(16)17-12-13-8-6-5-7-9-13/h5-9H,3-4,10-12H2,1-2H3 CH$LINK: CAS 52888-80-9 CH$LINK: INCHIKEY NQLVQOSNDJXLKG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016720.txt b/BAFG/MSBNK-BAFG-CSL23111016720.txt index 9ced811974e..cc4d95abf0f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016720.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016720.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCN(CCC)C(=O)SCC1=CC=CC=C1 CH$IUPAC: InChI=1S/C14H21NOS/c1-3-10-15(11-4-2)14(16)17-12-13-8-6-5-7-9-13/h5-9H,3-4,10-12H2,1-2H3 CH$LINK: CAS 52888-80-9 CH$LINK: INCHIKEY NQLVQOSNDJXLKG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016721.txt b/BAFG/MSBNK-BAFG-CSL23111016721.txt index 6e569971609..24c70cf481d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016721.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016721.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCN(CCC)C(=O)SCC1=CC=CC=C1 CH$IUPAC: InChI=1S/C14H21NOS/c1-3-10-15(11-4-2)14(16)17-12-13-8-6-5-7-9-13/h5-9H,3-4,10-12H2,1-2H3 CH$LINK: CAS 52888-80-9 CH$LINK: INCHIKEY NQLVQOSNDJXLKG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016722.txt b/BAFG/MSBNK-BAFG-CSL23111016722.txt index 6dab7ce7f63..a8e62dc1ad1 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016722.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016722.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCN(CCC)C(=O)SCC1=CC=CC=C1 CH$IUPAC: InChI=1S/C14H21NOS/c1-3-10-15(11-4-2)14(16)17-12-13-8-6-5-7-9-13/h5-9H,3-4,10-12H2,1-2H3 CH$LINK: CAS 52888-80-9 CH$LINK: INCHIKEY NQLVQOSNDJXLKG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016723.txt b/BAFG/MSBNK-BAFG-CSL23111016723.txt index a480f7e9768..eda1df47197 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016723.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016723.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCN(CCC)C(=O)SCC1=CC=CC=C1 CH$IUPAC: InChI=1S/C14H21NOS/c1-3-10-15(11-4-2)14(16)17-12-13-8-6-5-7-9-13/h5-9H,3-4,10-12H2,1-2H3 CH$LINK: CAS 52888-80-9 CH$LINK: INCHIKEY NQLVQOSNDJXLKG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016724.txt b/BAFG/MSBNK-BAFG-CSL23111016724.txt index bdee7bcc13f..148f3a4df8c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016724.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016724.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCN(CCC)C(=O)SCC1=CC=CC=C1 CH$IUPAC: InChI=1S/C14H21NOS/c1-3-10-15(11-4-2)14(16)17-12-13-8-6-5-7-9-13/h5-9H,3-4,10-12H2,1-2H3 CH$LINK: CAS 52888-80-9 CH$LINK: INCHIKEY NQLVQOSNDJXLKG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016725.txt b/BAFG/MSBNK-BAFG-CSL23111016725.txt index 7d8ff2c0088..757962c48a4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016725.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016725.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCN(CCC)C(=O)SCC1=CC=CC=C1 CH$IUPAC: InChI=1S/C14H21NOS/c1-3-10-15(11-4-2)14(16)17-12-13-8-6-5-7-9-13/h5-9H,3-4,10-12H2,1-2H3 CH$LINK: CAS 52888-80-9 CH$LINK: INCHIKEY NQLVQOSNDJXLKG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016726.txt b/BAFG/MSBNK-BAFG-CSL23111016726.txt index 937f7843014..1832187a3f8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016726.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016726.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCN(CCC)C(=O)SCC1=CC=CC=C1 CH$IUPAC: InChI=1S/C14H21NOS/c1-3-10-15(11-4-2)14(16)17-12-13-8-6-5-7-9-13/h5-9H,3-4,10-12H2,1-2H3 CH$LINK: CAS 52888-80-9 CH$LINK: INCHIKEY NQLVQOSNDJXLKG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016727.txt b/BAFG/MSBNK-BAFG-CSL23111016727.txt index eebada61fe6..33eab10ea37 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016727.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016727.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCN(CCC)C(=O)SCC1=CC=CC=C1 CH$IUPAC: InChI=1S/C14H21NOS/c1-3-10-15(11-4-2)14(16)17-12-13-8-6-5-7-9-13/h5-9H,3-4,10-12H2,1-2H3 CH$LINK: CAS 52888-80-9 CH$LINK: INCHIKEY NQLVQOSNDJXLKG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016728.txt b/BAFG/MSBNK-BAFG-CSL23111016728.txt index 45296c42a31..c90bc4f3061 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016728.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016728.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCN(CCC)C(=O)SCC1=CC=CC=C1 CH$IUPAC: InChI=1S/C14H21NOS/c1-3-10-15(11-4-2)14(16)17-12-13-8-6-5-7-9-13/h5-9H,3-4,10-12H2,1-2H3 CH$LINK: CAS 52888-80-9 CH$LINK: INCHIKEY NQLVQOSNDJXLKG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016729.txt b/BAFG/MSBNK-BAFG-CSL23111016729.txt index a84a1810573..663e8d1b729 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016729.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016729.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCN(CCC)C(=O)SCC1=CC=CC=C1 CH$IUPAC: InChI=1S/C14H21NOS/c1-3-10-15(11-4-2)14(16)17-12-13-8-6-5-7-9-13/h5-9H,3-4,10-12H2,1-2H3 CH$LINK: CAS 52888-80-9 CH$LINK: INCHIKEY NQLVQOSNDJXLKG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016730.txt b/BAFG/MSBNK-BAFG-CSL23111016730.txt index 509dce84502..dab8a48bc5d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016730.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016730.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCN(CCC)C(=O)SCC1=CC=CC=C1 CH$IUPAC: InChI=1S/C14H21NOS/c1-3-10-15(11-4-2)14(16)17-12-13-8-6-5-7-9-13/h5-9H,3-4,10-12H2,1-2H3 CH$LINK: CAS 52888-80-9 CH$LINK: INCHIKEY NQLVQOSNDJXLKG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016731.txt b/BAFG/MSBNK-BAFG-CSL23111016731.txt index 390052e6210..c11a643d62c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016731.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016731.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)CC(C)NC1=CC=C(C=C1)NC2=CC=CC=C2 CH$IUPAC: InChI=1S/C18H24N2/c1-14(2)13-15(3)19-17-9-11-18(12-10-17)20-16-7-5-4-6-8-16/h4-12,14-15,19-20H,13H2,1-3H3 CH$LINK: CAS 793-24-8 CH$LINK: INCHIKEY ZZMVLMVFYMGSMY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016732.txt b/BAFG/MSBNK-BAFG-CSL23111016732.txt index adb7e0bc28a..1a89f4db172 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016732.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016732.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)CC(C)NC1=CC=C(C=C1)NC2=CC=CC=C2 CH$IUPAC: InChI=1S/C18H24N2/c1-14(2)13-15(3)19-17-9-11-18(12-10-17)20-16-7-5-4-6-8-16/h4-12,14-15,19-20H,13H2,1-3H3 CH$LINK: CAS 793-24-8 CH$LINK: INCHIKEY ZZMVLMVFYMGSMY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016733.txt b/BAFG/MSBNK-BAFG-CSL23111016733.txt index e88d2cc08b2..118d56fe2a2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016733.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016733.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)CC(C)NC1=CC=C(C=C1)NC2=CC=CC=C2 CH$IUPAC: InChI=1S/C18H24N2/c1-14(2)13-15(3)19-17-9-11-18(12-10-17)20-16-7-5-4-6-8-16/h4-12,14-15,19-20H,13H2,1-3H3 CH$LINK: CAS 793-24-8 CH$LINK: INCHIKEY ZZMVLMVFYMGSMY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016734.txt b/BAFG/MSBNK-BAFG-CSL23111016734.txt index 91362095e61..d171dd5b4b2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016734.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016734.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)CC(C)NC1=CC=C(C=C1)NC2=CC=CC=C2 CH$IUPAC: InChI=1S/C18H24N2/c1-14(2)13-15(3)19-17-9-11-18(12-10-17)20-16-7-5-4-6-8-16/h4-12,14-15,19-20H,13H2,1-3H3 CH$LINK: CAS 793-24-8 CH$LINK: INCHIKEY ZZMVLMVFYMGSMY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016735.txt b/BAFG/MSBNK-BAFG-CSL23111016735.txt index d7b57f5ecc6..1efec807a71 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016735.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016735.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)CC(C)NC1=CC=C(C=C1)NC2=CC=CC=C2 CH$IUPAC: InChI=1S/C18H24N2/c1-14(2)13-15(3)19-17-9-11-18(12-10-17)20-16-7-5-4-6-8-16/h4-12,14-15,19-20H,13H2,1-3H3 CH$LINK: CAS 793-24-8 CH$LINK: INCHIKEY ZZMVLMVFYMGSMY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016736.txt b/BAFG/MSBNK-BAFG-CSL23111016736.txt index 1be9e87486e..07eb571b301 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016736.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016736.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)CC(C)NC1=CC=C(C=C1)NC2=CC=CC=C2 CH$IUPAC: InChI=1S/C18H24N2/c1-14(2)13-15(3)19-17-9-11-18(12-10-17)20-16-7-5-4-6-8-16/h4-12,14-15,19-20H,13H2,1-3H3 CH$LINK: CAS 793-24-8 CH$LINK: INCHIKEY ZZMVLMVFYMGSMY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016737.txt b/BAFG/MSBNK-BAFG-CSL23111016737.txt index 39c60f06221..8bfd4cace4f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016737.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016737.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)CC(C)NC1=CC=C(C=C1)NC2=CC=CC=C2 CH$IUPAC: InChI=1S/C18H24N2/c1-14(2)13-15(3)19-17-9-11-18(12-10-17)20-16-7-5-4-6-8-16/h4-12,14-15,19-20H,13H2,1-3H3 CH$LINK: CAS 793-24-8 CH$LINK: INCHIKEY ZZMVLMVFYMGSMY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016738.txt b/BAFG/MSBNK-BAFG-CSL23111016738.txt index 65988bdc38c..c9488d443ed 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016738.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016738.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)CC(C)NC1=CC=C(C=C1)NC2=CC=CC=C2 CH$IUPAC: InChI=1S/C18H24N2/c1-14(2)13-15(3)19-17-9-11-18(12-10-17)20-16-7-5-4-6-8-16/h4-12,14-15,19-20H,13H2,1-3H3 CH$LINK: CAS 793-24-8 CH$LINK: INCHIKEY ZZMVLMVFYMGSMY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016739.txt b/BAFG/MSBNK-BAFG-CSL23111016739.txt index 0f822b36d93..b433b70d602 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016739.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016739.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)CC(C)NC1=CC=C(C=C1)NC2=CC=CC=C2 CH$IUPAC: InChI=1S/C18H24N2/c1-14(2)13-15(3)19-17-9-11-18(12-10-17)20-16-7-5-4-6-8-16/h4-12,14-15,19-20H,13H2,1-3H3 CH$LINK: CAS 793-24-8 CH$LINK: INCHIKEY ZZMVLMVFYMGSMY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016740.txt b/BAFG/MSBNK-BAFG-CSL23111016740.txt index 1dec9c24dc2..c25a4576e3f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016740.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016740.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)CC(C)NC1=CC=C(C=C1)NC2=CC=CC=C2 CH$IUPAC: InChI=1S/C18H24N2/c1-14(2)13-15(3)19-17-9-11-18(12-10-17)20-16-7-5-4-6-8-16/h4-12,14-15,19-20H,13H2,1-3H3 CH$LINK: CAS 793-24-8 CH$LINK: INCHIKEY ZZMVLMVFYMGSMY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016741.txt b/BAFG/MSBNK-BAFG-CSL23111016741.txt index 0c9378039f8..e25884f63db 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016741.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016741.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)CC(C)NC1=CC=C(C=C1)NC2=CC=CC=C2 CH$IUPAC: InChI=1S/C18H24N2/c1-14(2)13-15(3)19-17-9-11-18(12-10-17)20-16-7-5-4-6-8-16/h4-12,14-15,19-20H,13H2,1-3H3 CH$LINK: CAS 793-24-8 CH$LINK: INCHIKEY ZZMVLMVFYMGSMY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016742.txt b/BAFG/MSBNK-BAFG-CSL23111016742.txt index ff665849dd1..38c1ae42b1e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016742.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016742.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)CC(C)NC1=CC=C(C=C1)NC2=CC=CC=C2 CH$IUPAC: InChI=1S/C18H24N2/c1-14(2)13-15(3)19-17-9-11-18(12-10-17)20-16-7-5-4-6-8-16/h4-12,14-15,19-20H,13H2,1-3H3 CH$LINK: CAS 793-24-8 CH$LINK: INCHIKEY ZZMVLMVFYMGSMY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016743.txt b/BAFG/MSBNK-BAFG-CSL23111016743.txt index 8e956b80926..306e5195685 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016743.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016743.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)CC(C)NC1=CC=C(C=C1)NC2=CC=CC=C2 CH$IUPAC: InChI=1S/C18H24N2/c1-14(2)13-15(3)19-17-9-11-18(12-10-17)20-16-7-5-4-6-8-16/h4-12,14-15,19-20H,13H2,1-3H3 CH$LINK: CAS 793-24-8 CH$LINK: INCHIKEY ZZMVLMVFYMGSMY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016744.txt b/BAFG/MSBNK-BAFG-CSL23111016744.txt index 3f4d6a89686..d0524f4da83 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016744.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016744.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)CC(C)NC1=CC=C(C=C1)NC2=CC=CC=C2 CH$IUPAC: InChI=1S/C18H24N2/c1-14(2)13-15(3)19-17-9-11-18(12-10-17)20-16-7-5-4-6-8-16/h4-12,14-15,19-20H,13H2,1-3H3 CH$LINK: CAS 793-24-8 CH$LINK: INCHIKEY ZZMVLMVFYMGSMY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016745.txt b/BAFG/MSBNK-BAFG-CSL23111016745.txt index 54cf6c7ce4b..cdea5250179 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016745.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016745.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)CC(C)NC1=CC=C(C=C1)NC2=CC=CC=C2 CH$IUPAC: InChI=1S/C18H24N2/c1-14(2)13-15(3)19-17-9-11-18(12-10-17)20-16-7-5-4-6-8-16/h4-12,14-15,19-20H,13H2,1-3H3 CH$LINK: CAS 793-24-8 CH$LINK: INCHIKEY ZZMVLMVFYMGSMY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016746.txt b/BAFG/MSBNK-BAFG-CSL23111016746.txt index 3d7d98eda7b..cfa71e798b8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016746.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016746.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)CC(C)NC1=CC=C(C=C1)NC2=CC=CC=C2 CH$IUPAC: InChI=1S/C18H24N2/c1-14(2)13-15(3)19-17-9-11-18(12-10-17)20-16-7-5-4-6-8-16/h4-12,14-15,19-20H,13H2,1-3H3 CH$LINK: CAS 793-24-8 CH$LINK: INCHIKEY ZZMVLMVFYMGSMY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016747.txt b/BAFG/MSBNK-BAFG-CSL23111016747.txt index b8e07e0d895..98d3b1542bf 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016747.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016747.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C1=CC=C(C=C1)C(=O)CCCN2CCC(CC2)OC(C3=CC=CC=C3)C4=CC=CC=C4)C(=O) CH$IUPAC: InChI=1S/C32H37NO4/c1-32(2,31(35)36)27-17-15-24(16-18-27)29(34)14-9-21-33-22-19-28(20-23-33)37-30(25-10-5-3-6-11-25)26-12-7-4-8-13-26/h3-8,10-13,15-18,28,30H,9,14,19-23H2,1-2H3,(H,35,36) CH$LINK: CAS 90729-42-3 CH$LINK: INCHIKEY XGHOVGYJHWQGCC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016748.txt b/BAFG/MSBNK-BAFG-CSL23111016748.txt index 51b6f15833c..1d98424e420 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016748.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016748.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C1=CC=C(C=C1)C(=O)CCCN2CCC(CC2)OC(C3=CC=CC=C3)C4=CC=CC=C4)C(=O) CH$IUPAC: InChI=1S/C32H37NO4/c1-32(2,31(35)36)27-17-15-24(16-18-27)29(34)14-9-21-33-22-19-28(20-23-33)37-30(25-10-5-3-6-11-25)26-12-7-4-8-13-26/h3-8,10-13,15-18,28,30H,9,14,19-23H2,1-2H3,(H,35,36) CH$LINK: CAS 90729-42-3 CH$LINK: INCHIKEY XGHOVGYJHWQGCC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016749.txt b/BAFG/MSBNK-BAFG-CSL23111016749.txt index 72c0658e932..2008e893bc1 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016749.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016749.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C1=CC=C(C=C1)C(=O)CCCN2CCC(CC2)OC(C3=CC=CC=C3)C4=CC=CC=C4)C(=O) CH$IUPAC: InChI=1S/C32H37NO4/c1-32(2,31(35)36)27-17-15-24(16-18-27)29(34)14-9-21-33-22-19-28(20-23-33)37-30(25-10-5-3-6-11-25)26-12-7-4-8-13-26/h3-8,10-13,15-18,28,30H,9,14,19-23H2,1-2H3,(H,35,36) CH$LINK: CAS 90729-42-3 CH$LINK: INCHIKEY XGHOVGYJHWQGCC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016750.txt b/BAFG/MSBNK-BAFG-CSL23111016750.txt index a4678864fb3..1e832408143 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016750.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016750.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C1=CC=C(C=C1)C(=O)CCCN2CCC(CC2)OC(C3=CC=CC=C3)C4=CC=CC=C4)C(=O) CH$IUPAC: InChI=1S/C32H37NO4/c1-32(2,31(35)36)27-17-15-24(16-18-27)29(34)14-9-21-33-22-19-28(20-23-33)37-30(25-10-5-3-6-11-25)26-12-7-4-8-13-26/h3-8,10-13,15-18,28,30H,9,14,19-23H2,1-2H3,(H,35,36) CH$LINK: CAS 90729-42-3 CH$LINK: INCHIKEY XGHOVGYJHWQGCC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016751.txt b/BAFG/MSBNK-BAFG-CSL23111016751.txt index 0b407c1d1ce..c5973e9d558 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016751.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016751.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C1=CC=C(C=C1)C(=O)CCCN2CCC(CC2)OC(C3=CC=CC=C3)C4=CC=CC=C4)C(=O) CH$IUPAC: InChI=1S/C32H37NO4/c1-32(2,31(35)36)27-17-15-24(16-18-27)29(34)14-9-21-33-22-19-28(20-23-33)37-30(25-10-5-3-6-11-25)26-12-7-4-8-13-26/h3-8,10-13,15-18,28,30H,9,14,19-23H2,1-2H3,(H,35,36) CH$LINK: CAS 90729-42-3 CH$LINK: INCHIKEY XGHOVGYJHWQGCC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016752.txt b/BAFG/MSBNK-BAFG-CSL23111016752.txt index 9593931340d..0e334df841d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016752.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016752.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C1=CC=C(C=C1)C(=O)CCCN2CCC(CC2)OC(C3=CC=CC=C3)C4=CC=CC=C4)C(=O) CH$IUPAC: InChI=1S/C32H37NO4/c1-32(2,31(35)36)27-17-15-24(16-18-27)29(34)14-9-21-33-22-19-28(20-23-33)37-30(25-10-5-3-6-11-25)26-12-7-4-8-13-26/h3-8,10-13,15-18,28,30H,9,14,19-23H2,1-2H3,(H,35,36) CH$LINK: CAS 90729-42-3 CH$LINK: INCHIKEY XGHOVGYJHWQGCC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016753.txt b/BAFG/MSBNK-BAFG-CSL23111016753.txt index ac8e44ffb29..ed25e3c2373 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016753.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016753.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C1=CC=C(C=C1)C(=O)CCCN2CCC(CC2)OC(C3=CC=CC=C3)C4=CC=CC=C4)C(=O) CH$IUPAC: InChI=1S/C32H37NO4/c1-32(2,31(35)36)27-17-15-24(16-18-27)29(34)14-9-21-33-22-19-28(20-23-33)37-30(25-10-5-3-6-11-25)26-12-7-4-8-13-26/h3-8,10-13,15-18,28,30H,9,14,19-23H2,1-2H3,(H,35,36) CH$LINK: CAS 90729-42-3 CH$LINK: INCHIKEY XGHOVGYJHWQGCC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016754.txt b/BAFG/MSBNK-BAFG-CSL23111016754.txt index b2411f3181c..20fb1e31230 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016754.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016754.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C1=CC=C(C=C1)C(=O)CCCN2CCC(CC2)OC(C3=CC=CC=C3)C4=CC=CC=C4)C(=O) CH$IUPAC: InChI=1S/C32H37NO4/c1-32(2,31(35)36)27-17-15-24(16-18-27)29(34)14-9-21-33-22-19-28(20-23-33)37-30(25-10-5-3-6-11-25)26-12-7-4-8-13-26/h3-8,10-13,15-18,28,30H,9,14,19-23H2,1-2H3,(H,35,36) CH$LINK: CAS 90729-42-3 CH$LINK: INCHIKEY XGHOVGYJHWQGCC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016755.txt b/BAFG/MSBNK-BAFG-CSL23111016755.txt index 27009bdc149..d59f3f3f9f7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016755.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016755.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C1=CC=C(C=C1)C(=O)CCCN2CCC(CC2)OC(C3=CC=CC=C3)C4=CC=CC=C4)C(=O) CH$IUPAC: InChI=1S/C32H37NO4/c1-32(2,31(35)36)27-17-15-24(16-18-27)29(34)14-9-21-33-22-19-28(20-23-33)37-30(25-10-5-3-6-11-25)26-12-7-4-8-13-26/h3-8,10-13,15-18,28,30H,9,14,19-23H2,1-2H3,(H,35,36) CH$LINK: CAS 90729-42-3 CH$LINK: INCHIKEY XGHOVGYJHWQGCC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016756.txt b/BAFG/MSBNK-BAFG-CSL23111016756.txt index ec4a0a0b607..766886acd22 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016756.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016756.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C1=CC=C(C=C1)C(=O)CCCN2CCC(CC2)OC(C3=CC=CC=C3)C4=CC=CC=C4)C(=O) CH$IUPAC: InChI=1S/C32H37NO4/c1-32(2,31(35)36)27-17-15-24(16-18-27)29(34)14-9-21-33-22-19-28(20-23-33)37-30(25-10-5-3-6-11-25)26-12-7-4-8-13-26/h3-8,10-13,15-18,28,30H,9,14,19-23H2,1-2H3,(H,35,36) CH$LINK: CAS 90729-42-3 CH$LINK: INCHIKEY XGHOVGYJHWQGCC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016757.txt b/BAFG/MSBNK-BAFG-CSL23111016757.txt index c7cd2aeb71e..fc2e8b84d78 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016757.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016757.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C1=CC=C(C=C1)C(=O)CCCN2CCC(CC2)OC(C3=CC=CC=C3)C4=CC=CC=C4)C(=O) CH$IUPAC: InChI=1S/C32H37NO4/c1-32(2,31(35)36)27-17-15-24(16-18-27)29(34)14-9-21-33-22-19-28(20-23-33)37-30(25-10-5-3-6-11-25)26-12-7-4-8-13-26/h3-8,10-13,15-18,28,30H,9,14,19-23H2,1-2H3,(H,35,36) CH$LINK: CAS 90729-42-3 CH$LINK: INCHIKEY XGHOVGYJHWQGCC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016758.txt b/BAFG/MSBNK-BAFG-CSL23111016758.txt index 8ac348b408a..c440b4952bb 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016758.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016758.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C1=CC=C(C=C1)C(=O)CCCN2CCC(CC2)OC(C3=CC=CC=C3)C4=CC=CC=C4)C(=O) CH$IUPAC: InChI=1S/C32H37NO4/c1-32(2,31(35)36)27-17-15-24(16-18-27)29(34)14-9-21-33-22-19-28(20-23-33)37-30(25-10-5-3-6-11-25)26-12-7-4-8-13-26/h3-8,10-13,15-18,28,30H,9,14,19-23H2,1-2H3,(H,35,36) CH$LINK: CAS 90729-42-3 CH$LINK: INCHIKEY XGHOVGYJHWQGCC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016759.txt b/BAFG/MSBNK-BAFG-CSL23111016759.txt index 04b4e9f13f5..1b1156b5e64 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016759.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016759.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C1=CC=C(C=C1)C(=O)CCCN2CCC(CC2)OC(C3=CC=CC=C3)C4=CC=CC=C4)C(=O) CH$IUPAC: InChI=1S/C32H37NO4/c1-32(2,31(35)36)27-17-15-24(16-18-27)29(34)14-9-21-33-22-19-28(20-23-33)37-30(25-10-5-3-6-11-25)26-12-7-4-8-13-26/h3-8,10-13,15-18,28,30H,9,14,19-23H2,1-2H3,(H,35,36) CH$LINK: CAS 90729-42-3 CH$LINK: INCHIKEY XGHOVGYJHWQGCC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016760.txt b/BAFG/MSBNK-BAFG-CSL23111016760.txt index 6031aaa59f0..c339b6817a6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016760.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016760.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C1=CC=C(C=C1)C(=O)CCCN2CCC(CC2)OC(C3=CC=CC=C3)C4=CC=CC=C4)C(=O) CH$IUPAC: InChI=1S/C32H37NO4/c1-32(2,31(35)36)27-17-15-24(16-18-27)29(34)14-9-21-33-22-19-28(20-23-33)37-30(25-10-5-3-6-11-25)26-12-7-4-8-13-26/h3-8,10-13,15-18,28,30H,9,14,19-23H2,1-2H3,(H,35,36) CH$LINK: CAS 90729-42-3 CH$LINK: INCHIKEY XGHOVGYJHWQGCC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016761.txt b/BAFG/MSBNK-BAFG-CSL23111016761.txt index 970f4dd4836..f40e5974e16 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016761.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016761.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C1=CC=C(C=C1)C(=O)CCCN2CCC(CC2)OC(C3=CC=CC=C3)C4=CC=CC=C4)C(=O) CH$IUPAC: InChI=1S/C32H37NO4/c1-32(2,31(35)36)27-17-15-24(16-18-27)29(34)14-9-21-33-22-19-28(20-23-33)37-30(25-10-5-3-6-11-25)26-12-7-4-8-13-26/h3-8,10-13,15-18,28,30H,9,14,19-23H2,1-2H3,(H,35,36) CH$LINK: CAS 90729-42-3 CH$LINK: INCHIKEY XGHOVGYJHWQGCC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016762.txt b/BAFG/MSBNK-BAFG-CSL23111016762.txt index 5b2330c6d6b..1268893a1e8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016762.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016762.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C1=CC=C(C=C1)C(=O)CCCN2CCC(CC2)OC(C3=CC=CC=C3)C4=CC=CC=C4)C(=O) CH$IUPAC: InChI=1S/C32H37NO4/c1-32(2,31(35)36)27-17-15-24(16-18-27)29(34)14-9-21-33-22-19-28(20-23-33)37-30(25-10-5-3-6-11-25)26-12-7-4-8-13-26/h3-8,10-13,15-18,28,30H,9,14,19-23H2,1-2H3,(H,35,36) CH$LINK: CAS 90729-42-3 CH$LINK: INCHIKEY XGHOVGYJHWQGCC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016763.txt b/BAFG/MSBNK-BAFG-CSL23111016763.txt index 45ba7c5a37b..7950823e737 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016763.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016763.txt @@ -15,6 +15,7 @@ CH$SMILES: CNC1=C(C(=O)C(O1)C2=CC=CC=C2)C3=CC(=CC=C3)C(F)(F)F CH$IUPAC: InChI=1S/C18H14F3NO2/c1-22-17-14(12-8-5-9-13(10-12)18(19,20)21)15(23)16(24-17)11-6-3-2-4-7-11/h2-10,16,22H,1H3 CH$LINK: CAS 96525-23-4 CH$LINK: INCHIKEY NYRMIJKDBAQCHC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004551; Organic compounds; Benzenoids; Benzene and substituted derivatives; Trifluoromethylbenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016764.txt b/BAFG/MSBNK-BAFG-CSL23111016764.txt index b18e639cf81..879a7930e3d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016764.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016764.txt @@ -15,6 +15,7 @@ CH$SMILES: CNC1=C(C(=O)C(O1)C2=CC=CC=C2)C3=CC(=CC=C3)C(F)(F)F CH$IUPAC: InChI=1S/C18H14F3NO2/c1-22-17-14(12-8-5-9-13(10-12)18(19,20)21)15(23)16(24-17)11-6-3-2-4-7-11/h2-10,16,22H,1H3 CH$LINK: CAS 96525-23-4 CH$LINK: INCHIKEY NYRMIJKDBAQCHC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004551; Organic compounds; Benzenoids; Benzene and substituted derivatives; Trifluoromethylbenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016765.txt b/BAFG/MSBNK-BAFG-CSL23111016765.txt index f587e2fc4e4..643e25671a0 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016765.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016765.txt @@ -15,6 +15,7 @@ CH$SMILES: CNC1=C(C(=O)C(O1)C2=CC=CC=C2)C3=CC(=CC=C3)C(F)(F)F CH$IUPAC: InChI=1S/C18H14F3NO2/c1-22-17-14(12-8-5-9-13(10-12)18(19,20)21)15(23)16(24-17)11-6-3-2-4-7-11/h2-10,16,22H,1H3 CH$LINK: CAS 96525-23-4 CH$LINK: INCHIKEY NYRMIJKDBAQCHC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004551; Organic compounds; Benzenoids; Benzene and substituted derivatives; Trifluoromethylbenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016766.txt b/BAFG/MSBNK-BAFG-CSL23111016766.txt index e5de8b2bdac..ce0adacce06 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016766.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016766.txt @@ -15,6 +15,7 @@ CH$SMILES: CNC1=C(C(=O)C(O1)C2=CC=CC=C2)C3=CC(=CC=C3)C(F)(F)F CH$IUPAC: InChI=1S/C18H14F3NO2/c1-22-17-14(12-8-5-9-13(10-12)18(19,20)21)15(23)16(24-17)11-6-3-2-4-7-11/h2-10,16,22H,1H3 CH$LINK: CAS 96525-23-4 CH$LINK: INCHIKEY NYRMIJKDBAQCHC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004551; Organic compounds; Benzenoids; Benzene and substituted derivatives; Trifluoromethylbenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016767.txt b/BAFG/MSBNK-BAFG-CSL23111016767.txt index 2b354bca510..96681f18108 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016767.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016767.txt @@ -15,6 +15,7 @@ CH$SMILES: CNC1=C(C(=O)C(O1)C2=CC=CC=C2)C3=CC(=CC=C3)C(F)(F)F CH$IUPAC: InChI=1S/C18H14F3NO2/c1-22-17-14(12-8-5-9-13(10-12)18(19,20)21)15(23)16(24-17)11-6-3-2-4-7-11/h2-10,16,22H,1H3 CH$LINK: CAS 96525-23-4 CH$LINK: INCHIKEY NYRMIJKDBAQCHC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004551; Organic compounds; Benzenoids; Benzene and substituted derivatives; Trifluoromethylbenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016768.txt b/BAFG/MSBNK-BAFG-CSL23111016768.txt index 16456b37941..cb46f1ac917 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016768.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016768.txt @@ -15,6 +15,7 @@ CH$SMILES: CNC1=C(C(=O)C(O1)C2=CC=CC=C2)C3=CC(=CC=C3)C(F)(F)F CH$IUPAC: InChI=1S/C18H14F3NO2/c1-22-17-14(12-8-5-9-13(10-12)18(19,20)21)15(23)16(24-17)11-6-3-2-4-7-11/h2-10,16,22H,1H3 CH$LINK: CAS 96525-23-4 CH$LINK: INCHIKEY NYRMIJKDBAQCHC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004551; Organic compounds; Benzenoids; Benzene and substituted derivatives; Trifluoromethylbenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016769.txt b/BAFG/MSBNK-BAFG-CSL23111016769.txt index a354cddde1e..e61c528083c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016769.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016769.txt @@ -15,6 +15,7 @@ CH$SMILES: CNC1=C(C(=O)C(O1)C2=CC=CC=C2)C3=CC(=CC=C3)C(F)(F)F CH$IUPAC: InChI=1S/C18H14F3NO2/c1-22-17-14(12-8-5-9-13(10-12)18(19,20)21)15(23)16(24-17)11-6-3-2-4-7-11/h2-10,16,22H,1H3 CH$LINK: CAS 96525-23-4 CH$LINK: INCHIKEY NYRMIJKDBAQCHC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004551; Organic compounds; Benzenoids; Benzene and substituted derivatives; Trifluoromethylbenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016770.txt b/BAFG/MSBNK-BAFG-CSL23111016770.txt index f681d770fa8..0cf5eb726fb 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016770.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016770.txt @@ -15,6 +15,7 @@ CH$SMILES: CNC1=C(C(=O)C(O1)C2=CC=CC=C2)C3=CC(=CC=C3)C(F)(F)F CH$IUPAC: InChI=1S/C18H14F3NO2/c1-22-17-14(12-8-5-9-13(10-12)18(19,20)21)15(23)16(24-17)11-6-3-2-4-7-11/h2-10,16,22H,1H3 CH$LINK: CAS 96525-23-4 CH$LINK: INCHIKEY NYRMIJKDBAQCHC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004551; Organic compounds; Benzenoids; Benzene and substituted derivatives; Trifluoromethylbenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016771.txt b/BAFG/MSBNK-BAFG-CSL23111016771.txt index 15c78e1037e..a77ee3186d7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016771.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016771.txt @@ -15,6 +15,7 @@ CH$SMILES: CNC1=C(C(=O)C(O1)C2=CC=CC=C2)C3=CC(=CC=C3)C(F)(F)F CH$IUPAC: InChI=1S/C18H14F3NO2/c1-22-17-14(12-8-5-9-13(10-12)18(19,20)21)15(23)16(24-17)11-6-3-2-4-7-11/h2-10,16,22H,1H3 CH$LINK: CAS 96525-23-4 CH$LINK: INCHIKEY NYRMIJKDBAQCHC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004551; Organic compounds; Benzenoids; Benzene and substituted derivatives; Trifluoromethylbenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016772.txt b/BAFG/MSBNK-BAFG-CSL23111016772.txt index e3f0a5ba4da..90738929ecc 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016772.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016772.txt @@ -15,6 +15,7 @@ CH$SMILES: CNC1=C(C(=O)C(O1)C2=CC=CC=C2)C3=CC(=CC=C3)C(F)(F)F CH$IUPAC: InChI=1S/C18H14F3NO2/c1-22-17-14(12-8-5-9-13(10-12)18(19,20)21)15(23)16(24-17)11-6-3-2-4-7-11/h2-10,16,22H,1H3 CH$LINK: CAS 96525-23-4 CH$LINK: INCHIKEY NYRMIJKDBAQCHC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004551; Organic compounds; Benzenoids; Benzene and substituted derivatives; Trifluoromethylbenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016773.txt b/BAFG/MSBNK-BAFG-CSL23111016773.txt index dd625897368..dce9112ed55 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016773.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016773.txt @@ -15,6 +15,7 @@ CH$SMILES: CNC1=C(C(=O)C(O1)C2=CC=CC=C2)C3=CC(=CC=C3)C(F)(F)F CH$IUPAC: InChI=1S/C18H14F3NO2/c1-22-17-14(12-8-5-9-13(10-12)18(19,20)21)15(23)16(24-17)11-6-3-2-4-7-11/h2-10,16,22H,1H3 CH$LINK: CAS 96525-23-4 CH$LINK: INCHIKEY NYRMIJKDBAQCHC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004551; Organic compounds; Benzenoids; Benzene and substituted derivatives; Trifluoromethylbenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016774.txt b/BAFG/MSBNK-BAFG-CSL23111016774.txt index 63576636b35..fb2c9153a47 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016774.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016774.txt @@ -15,6 +15,7 @@ CH$SMILES: CNC1=C(C(=O)C(O1)C2=CC=CC=C2)C3=CC(=CC=C3)C(F)(F)F CH$IUPAC: InChI=1S/C18H14F3NO2/c1-22-17-14(12-8-5-9-13(10-12)18(19,20)21)15(23)16(24-17)11-6-3-2-4-7-11/h2-10,16,22H,1H3 CH$LINK: CAS 96525-23-4 CH$LINK: INCHIKEY NYRMIJKDBAQCHC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004551; Organic compounds; Benzenoids; Benzene and substituted derivatives; Trifluoromethylbenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016775.txt b/BAFG/MSBNK-BAFG-CSL23111016775.txt index 2cd463faad0..63eec464263 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016775.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016775.txt @@ -15,6 +15,7 @@ CH$SMILES: CNC1=C(C(=O)C(O1)C2=CC=CC=C2)C3=CC(=CC=C3)C(F)(F)F CH$IUPAC: InChI=1S/C18H14F3NO2/c1-22-17-14(12-8-5-9-13(10-12)18(19,20)21)15(23)16(24-17)11-6-3-2-4-7-11/h2-10,16,22H,1H3 CH$LINK: CAS 96525-23-4 CH$LINK: INCHIKEY NYRMIJKDBAQCHC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004551; Organic compounds; Benzenoids; Benzene and substituted derivatives; Trifluoromethylbenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016776.txt b/BAFG/MSBNK-BAFG-CSL23111016776.txt index 1ad82436dea..a4d6b6d1114 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016776.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016776.txt @@ -15,6 +15,7 @@ CH$SMILES: CNC1=C(C(=O)C(O1)C2=CC=CC=C2)C3=CC(=CC=C3)C(F)(F)F CH$IUPAC: InChI=1S/C18H14F3NO2/c1-22-17-14(12-8-5-9-13(10-12)18(19,20)21)15(23)16(24-17)11-6-3-2-4-7-11/h2-10,16,22H,1H3 CH$LINK: CAS 96525-23-4 CH$LINK: INCHIKEY NYRMIJKDBAQCHC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004551; Organic compounds; Benzenoids; Benzene and substituted derivatives; Trifluoromethylbenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016777.txt b/BAFG/MSBNK-BAFG-CSL23111016777.txt index b83ca466206..8ce11accd02 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016777.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016777.txt @@ -15,6 +15,7 @@ CH$SMILES: CNC1=C(C(=O)C(O1)C2=CC=CC=C2)C3=CC(=CC=C3)C(F)(F)F CH$IUPAC: InChI=1S/C18H14F3NO2/c1-22-17-14(12-8-5-9-13(10-12)18(19,20)21)15(23)16(24-17)11-6-3-2-4-7-11/h2-10,16,22H,1H3 CH$LINK: CAS 96525-23-4 CH$LINK: INCHIKEY NYRMIJKDBAQCHC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004551; Organic compounds; Benzenoids; Benzene and substituted derivatives; Trifluoromethylbenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016778.txt b/BAFG/MSBNK-BAFG-CSL23111016778.txt index dd1ca5fa479..e5464d0986a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016778.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016778.txt @@ -15,6 +15,7 @@ CH$SMILES: CNC1=C(C(=O)C(O1)C2=CC=CC=C2)C3=CC(=CC=C3)C(F)(F)F CH$IUPAC: InChI=1S/C18H14F3NO2/c1-22-17-14(12-8-5-9-13(10-12)18(19,20)21)15(23)16(24-17)11-6-3-2-4-7-11/h2-10,16,22H,1H3 CH$LINK: CAS 96525-23-4 CH$LINK: INCHIKEY NYRMIJKDBAQCHC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004551; Organic compounds; Benzenoids; Benzene and substituted derivatives; Trifluoromethylbenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016779.txt b/BAFG/MSBNK-BAFG-CSL23111016779.txt index 9dcd00cc13b..30dd39d0e06 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016779.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016779.txt @@ -14,6 +14,7 @@ CH$SMILES: CCOC(=O)C1=CC(=CC=C1)N2CCN(CC2)C(=O)OC(C)(C)C CH$IUPAC: InChI=1S/C18H26N2O4/c1-5-23-16(21)14-7-6-8-15(13-14)19-9-11-20(12-10-19)17(22)24-18(2,3)4/h6-8,13H,5,9-12H2,1-4H3 CH$LINK: CAS 261925-94-4 CH$LINK: INCHIKEY CCLGNFZMWMCRCH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000189; Organic compounds; Organoheterocyclic compounds; Diazinanes; Piperazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016780.txt b/BAFG/MSBNK-BAFG-CSL23111016780.txt index 25c6e0e5e6b..ed0585f16b8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016780.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016780.txt @@ -14,6 +14,7 @@ CH$SMILES: CCOC(=O)C1=CC(=CC=C1)N2CCN(CC2)C(=O)OC(C)(C)C CH$IUPAC: InChI=1S/C18H26N2O4/c1-5-23-16(21)14-7-6-8-15(13-14)19-9-11-20(12-10-19)17(22)24-18(2,3)4/h6-8,13H,5,9-12H2,1-4H3 CH$LINK: CAS 261925-94-4 CH$LINK: INCHIKEY CCLGNFZMWMCRCH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000189; Organic compounds; Organoheterocyclic compounds; Diazinanes; Piperazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016781.txt b/BAFG/MSBNK-BAFG-CSL23111016781.txt index 45c9082b57a..b422053b075 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016781.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016781.txt @@ -14,6 +14,7 @@ CH$SMILES: CCOC(=O)C1=CC(=CC=C1)N2CCN(CC2)C(=O)OC(C)(C)C CH$IUPAC: InChI=1S/C18H26N2O4/c1-5-23-16(21)14-7-6-8-15(13-14)19-9-11-20(12-10-19)17(22)24-18(2,3)4/h6-8,13H,5,9-12H2,1-4H3 CH$LINK: CAS 261925-94-4 CH$LINK: INCHIKEY CCLGNFZMWMCRCH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000189; Organic compounds; Organoheterocyclic compounds; Diazinanes; Piperazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016782.txt b/BAFG/MSBNK-BAFG-CSL23111016782.txt index b04d0c8eb30..556c974725d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016782.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016782.txt @@ -14,6 +14,7 @@ CH$SMILES: CCOC(=O)C1=CC(=CC=C1)N2CCN(CC2)C(=O)OC(C)(C)C CH$IUPAC: InChI=1S/C18H26N2O4/c1-5-23-16(21)14-7-6-8-15(13-14)19-9-11-20(12-10-19)17(22)24-18(2,3)4/h6-8,13H,5,9-12H2,1-4H3 CH$LINK: CAS 261925-94-4 CH$LINK: INCHIKEY CCLGNFZMWMCRCH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000189; Organic compounds; Organoheterocyclic compounds; Diazinanes; Piperazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016783.txt b/BAFG/MSBNK-BAFG-CSL23111016783.txt index bf74e7cd8fa..fc3b9a3a848 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016783.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016783.txt @@ -14,6 +14,7 @@ CH$SMILES: CCOC(=O)C1=CC(=CC=C1)N2CCN(CC2)C(=O)OC(C)(C)C CH$IUPAC: InChI=1S/C18H26N2O4/c1-5-23-16(21)14-7-6-8-15(13-14)19-9-11-20(12-10-19)17(22)24-18(2,3)4/h6-8,13H,5,9-12H2,1-4H3 CH$LINK: CAS 261925-94-4 CH$LINK: INCHIKEY CCLGNFZMWMCRCH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000189; Organic compounds; Organoheterocyclic compounds; Diazinanes; Piperazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016784.txt b/BAFG/MSBNK-BAFG-CSL23111016784.txt index e380ccdf6fd..d8d8d5f6c61 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016784.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016784.txt @@ -14,6 +14,7 @@ CH$SMILES: CCOC(=O)C1=CC(=CC=C1)N2CCN(CC2)C(=O)OC(C)(C)C CH$IUPAC: InChI=1S/C18H26N2O4/c1-5-23-16(21)14-7-6-8-15(13-14)19-9-11-20(12-10-19)17(22)24-18(2,3)4/h6-8,13H,5,9-12H2,1-4H3 CH$LINK: CAS 261925-94-4 CH$LINK: INCHIKEY CCLGNFZMWMCRCH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000189; Organic compounds; Organoheterocyclic compounds; Diazinanes; Piperazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016785.txt b/BAFG/MSBNK-BAFG-CSL23111016785.txt index e0e92c73759..34760851d4b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016785.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016785.txt @@ -14,6 +14,7 @@ CH$SMILES: CCOC(=O)C1=CC(=CC=C1)N2CCN(CC2)C(=O)OC(C)(C)C CH$IUPAC: InChI=1S/C18H26N2O4/c1-5-23-16(21)14-7-6-8-15(13-14)19-9-11-20(12-10-19)17(22)24-18(2,3)4/h6-8,13H,5,9-12H2,1-4H3 CH$LINK: CAS 261925-94-4 CH$LINK: INCHIKEY CCLGNFZMWMCRCH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000189; Organic compounds; Organoheterocyclic compounds; Diazinanes; Piperazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016786.txt b/BAFG/MSBNK-BAFG-CSL23111016786.txt index 7b95e8b2df4..e3e9ae79dab 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016786.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016786.txt @@ -14,6 +14,7 @@ CH$SMILES: CCOC(=O)C1=CC(=CC=C1)N2CCN(CC2)C(=O)OC(C)(C)C CH$IUPAC: InChI=1S/C18H26N2O4/c1-5-23-16(21)14-7-6-8-15(13-14)19-9-11-20(12-10-19)17(22)24-18(2,3)4/h6-8,13H,5,9-12H2,1-4H3 CH$LINK: CAS 261925-94-4 CH$LINK: INCHIKEY CCLGNFZMWMCRCH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000189; Organic compounds; Organoheterocyclic compounds; Diazinanes; Piperazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016787.txt b/BAFG/MSBNK-BAFG-CSL23111016787.txt index 817af4c0bcb..30a10329a88 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016787.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016787.txt @@ -14,6 +14,7 @@ CH$SMILES: CCOC(=O)C1=CC(=CC=C1)N2CCN(CC2)C(=O)OC(C)(C)C CH$IUPAC: InChI=1S/C18H26N2O4/c1-5-23-16(21)14-7-6-8-15(13-14)19-9-11-20(12-10-19)17(22)24-18(2,3)4/h6-8,13H,5,9-12H2,1-4H3 CH$LINK: CAS 261925-94-4 CH$LINK: INCHIKEY CCLGNFZMWMCRCH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000189; Organic compounds; Organoheterocyclic compounds; Diazinanes; Piperazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016788.txt b/BAFG/MSBNK-BAFG-CSL23111016788.txt index d149b34a874..817b89b2abd 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016788.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016788.txt @@ -14,6 +14,7 @@ CH$SMILES: CCOC(=O)C1=CC(=CC=C1)N2CCN(CC2)C(=O)OC(C)(C)C CH$IUPAC: InChI=1S/C18H26N2O4/c1-5-23-16(21)14-7-6-8-15(13-14)19-9-11-20(12-10-19)17(22)24-18(2,3)4/h6-8,13H,5,9-12H2,1-4H3 CH$LINK: CAS 261925-94-4 CH$LINK: INCHIKEY CCLGNFZMWMCRCH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000189; Organic compounds; Organoheterocyclic compounds; Diazinanes; Piperazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016789.txt b/BAFG/MSBNK-BAFG-CSL23111016789.txt index 51a32ccd08c..218f9adec8d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016789.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016789.txt @@ -14,6 +14,7 @@ CH$SMILES: CCOC(=O)C1=CC(=CC=C1)N2CCN(CC2)C(=O)OC(C)(C)C CH$IUPAC: InChI=1S/C18H26N2O4/c1-5-23-16(21)14-7-6-8-15(13-14)19-9-11-20(12-10-19)17(22)24-18(2,3)4/h6-8,13H,5,9-12H2,1-4H3 CH$LINK: CAS 261925-94-4 CH$LINK: INCHIKEY CCLGNFZMWMCRCH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000189; Organic compounds; Organoheterocyclic compounds; Diazinanes; Piperazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016790.txt b/BAFG/MSBNK-BAFG-CSL23111016790.txt index bf5c88add83..cbd3a1a26e5 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016790.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016790.txt @@ -14,6 +14,7 @@ CH$SMILES: CCOC(=O)C1=CC(=CC=C1)N2CCN(CC2)C(=O)OC(C)(C)C CH$IUPAC: InChI=1S/C18H26N2O4/c1-5-23-16(21)14-7-6-8-15(13-14)19-9-11-20(12-10-19)17(22)24-18(2,3)4/h6-8,13H,5,9-12H2,1-4H3 CH$LINK: CAS 261925-94-4 CH$LINK: INCHIKEY CCLGNFZMWMCRCH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000189; Organic compounds; Organoheterocyclic compounds; Diazinanes; Piperazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016791.txt b/BAFG/MSBNK-BAFG-CSL23111016791.txt index 509c8302641..b9860c3c075 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016791.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016791.txt @@ -14,6 +14,7 @@ CH$SMILES: CCOC(=O)C1=CC(=CC=C1)N2CCN(CC2)C(=O)OC(C)(C)C CH$IUPAC: InChI=1S/C18H26N2O4/c1-5-23-16(21)14-7-6-8-15(13-14)19-9-11-20(12-10-19)17(22)24-18(2,3)4/h6-8,13H,5,9-12H2,1-4H3 CH$LINK: CAS 261925-94-4 CH$LINK: INCHIKEY CCLGNFZMWMCRCH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000189; Organic compounds; Organoheterocyclic compounds; Diazinanes; Piperazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016792.txt b/BAFG/MSBNK-BAFG-CSL23111016792.txt index 9613faacfb8..9f675ae4871 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016792.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016792.txt @@ -14,6 +14,7 @@ CH$SMILES: CCOC(=O)C1=CC(=CC=C1)N2CCN(CC2)C(=O)OC(C)(C)C CH$IUPAC: InChI=1S/C18H26N2O4/c1-5-23-16(21)14-7-6-8-15(13-14)19-9-11-20(12-10-19)17(22)24-18(2,3)4/h6-8,13H,5,9-12H2,1-4H3 CH$LINK: CAS 261925-94-4 CH$LINK: INCHIKEY CCLGNFZMWMCRCH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000189; Organic compounds; Organoheterocyclic compounds; Diazinanes; Piperazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016793.txt b/BAFG/MSBNK-BAFG-CSL23111016793.txt index 80b18bc21b2..5ac3629590a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016793.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016793.txt @@ -14,6 +14,7 @@ CH$SMILES: CCOC(=O)C1=CC(=CC=C1)N2CCN(CC2)C(=O)OC(C)(C)C CH$IUPAC: InChI=1S/C18H26N2O4/c1-5-23-16(21)14-7-6-8-15(13-14)19-9-11-20(12-10-19)17(22)24-18(2,3)4/h6-8,13H,5,9-12H2,1-4H3 CH$LINK: CAS 261925-94-4 CH$LINK: INCHIKEY CCLGNFZMWMCRCH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000189; Organic compounds; Organoheterocyclic compounds; Diazinanes; Piperazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016794.txt b/BAFG/MSBNK-BAFG-CSL23111016794.txt index 9454d09de4e..eca7604a770 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016794.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016794.txt @@ -14,6 +14,7 @@ CH$SMILES: CCOC(=O)C1=CC(=CC=C1)N2CCN(CC2)C(=O)OC(C)(C)C CH$IUPAC: InChI=1S/C18H26N2O4/c1-5-23-16(21)14-7-6-8-15(13-14)19-9-11-20(12-10-19)17(22)24-18(2,3)4/h6-8,13H,5,9-12H2,1-4H3 CH$LINK: CAS 261925-94-4 CH$LINK: INCHIKEY CCLGNFZMWMCRCH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000189; Organic compounds; Organoheterocyclic compounds; Diazinanes; Piperazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016795.txt b/BAFG/MSBNK-BAFG-CSL23111016795.txt index 3e37eb99bbd..b650dc18e6a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016795.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016795.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=CC(=O)N(C=N1)CCCCBr CH$IUPAC: InChI=1S/C9H13BrN2O/c1-8-6-9(13)12(7-11-8)5-3-2-4-10/h6-7H,2-5H2,1H3 CH$LINK: CAS 1249060-61-4 CH$LINK: INCHIKEY JPRPBJZUZYPPRN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000075; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrimidines and pyrimidine derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016796.txt b/BAFG/MSBNK-BAFG-CSL23111016796.txt index 42b93bd8edb..0ab852a8c84 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016796.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016796.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=CC(=O)N(C=N1)CCCCBr CH$IUPAC: InChI=1S/C9H13BrN2O/c1-8-6-9(13)12(7-11-8)5-3-2-4-10/h6-7H,2-5H2,1H3 CH$LINK: CAS 1249060-61-4 CH$LINK: INCHIKEY JPRPBJZUZYPPRN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000075; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrimidines and pyrimidine derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016797.txt b/BAFG/MSBNK-BAFG-CSL23111016797.txt index 85de2eb8f27..d3627b91271 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016797.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016797.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=CC(=O)N(C=N1)CCCCBr CH$IUPAC: InChI=1S/C9H13BrN2O/c1-8-6-9(13)12(7-11-8)5-3-2-4-10/h6-7H,2-5H2,1H3 CH$LINK: CAS 1249060-61-4 CH$LINK: INCHIKEY JPRPBJZUZYPPRN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000075; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrimidines and pyrimidine derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016798.txt b/BAFG/MSBNK-BAFG-CSL23111016798.txt index be336faa67f..9a60276da0c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016798.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016798.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=CC(=O)N(C=N1)CCCCBr CH$IUPAC: InChI=1S/C9H13BrN2O/c1-8-6-9(13)12(7-11-8)5-3-2-4-10/h6-7H,2-5H2,1H3 CH$LINK: CAS 1249060-61-4 CH$LINK: INCHIKEY JPRPBJZUZYPPRN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000075; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrimidines and pyrimidine derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016799.txt b/BAFG/MSBNK-BAFG-CSL23111016799.txt index 4ed020323e8..1b4d8fe8df9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016799.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016799.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=CC(=O)N(C=N1)CCCCBr CH$IUPAC: InChI=1S/C9H13BrN2O/c1-8-6-9(13)12(7-11-8)5-3-2-4-10/h6-7H,2-5H2,1H3 CH$LINK: CAS 1249060-61-4 CH$LINK: INCHIKEY JPRPBJZUZYPPRN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000075; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrimidines and pyrimidine derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016800.txt b/BAFG/MSBNK-BAFG-CSL23111016800.txt index 900ec5676e3..70b2ac8750d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016800.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016800.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=CC(=O)N(C=N1)CCCCBr CH$IUPAC: InChI=1S/C9H13BrN2O/c1-8-6-9(13)12(7-11-8)5-3-2-4-10/h6-7H,2-5H2,1H3 CH$LINK: CAS 1249060-61-4 CH$LINK: INCHIKEY JPRPBJZUZYPPRN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000075; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrimidines and pyrimidine derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016801.txt b/BAFG/MSBNK-BAFG-CSL23111016801.txt index 6fc2c4a38f9..0f7c7a8f3dd 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016801.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016801.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=CC(=O)N(C=N1)CCCCBr CH$IUPAC: InChI=1S/C9H13BrN2O/c1-8-6-9(13)12(7-11-8)5-3-2-4-10/h6-7H,2-5H2,1H3 CH$LINK: CAS 1249060-61-4 CH$LINK: INCHIKEY JPRPBJZUZYPPRN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000075; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrimidines and pyrimidine derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016802.txt b/BAFG/MSBNK-BAFG-CSL23111016802.txt index 8d16fa2a381..220827ec032 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016802.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016802.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=CC(=O)N(C=N1)CCCCBr CH$IUPAC: InChI=1S/C9H13BrN2O/c1-8-6-9(13)12(7-11-8)5-3-2-4-10/h6-7H,2-5H2,1H3 CH$LINK: CAS 1249060-61-4 CH$LINK: INCHIKEY JPRPBJZUZYPPRN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000075; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrimidines and pyrimidine derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016803.txt b/BAFG/MSBNK-BAFG-CSL23111016803.txt index 06207c420d0..e9f60452ffa 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016803.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016803.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=CC(=O)N(C=N1)CCCCBr CH$IUPAC: InChI=1S/C9H13BrN2O/c1-8-6-9(13)12(7-11-8)5-3-2-4-10/h6-7H,2-5H2,1H3 CH$LINK: CAS 1249060-61-4 CH$LINK: INCHIKEY JPRPBJZUZYPPRN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000075; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrimidines and pyrimidine derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016804.txt b/BAFG/MSBNK-BAFG-CSL23111016804.txt index 2f26c6ef69d..2a0c7f33a4f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016804.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016804.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=CC(=O)N(C=N1)CCCCBr CH$IUPAC: InChI=1S/C9H13BrN2O/c1-8-6-9(13)12(7-11-8)5-3-2-4-10/h6-7H,2-5H2,1H3 CH$LINK: CAS 1249060-61-4 CH$LINK: INCHIKEY JPRPBJZUZYPPRN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000075; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrimidines and pyrimidine derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016805.txt b/BAFG/MSBNK-BAFG-CSL23111016805.txt index 170514d2269..462613adca2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016805.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016805.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=CC(=O)N(C=N1)CCCCBr CH$IUPAC: InChI=1S/C9H13BrN2O/c1-8-6-9(13)12(7-11-8)5-3-2-4-10/h6-7H,2-5H2,1H3 CH$LINK: CAS 1249060-61-4 CH$LINK: INCHIKEY JPRPBJZUZYPPRN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000075; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrimidines and pyrimidine derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016806.txt b/BAFG/MSBNK-BAFG-CSL23111016806.txt index 0ee91fe17f3..d6ee8e3c392 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016806.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016806.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=CC(=O)N(C=N1)CCCCBr CH$IUPAC: InChI=1S/C9H13BrN2O/c1-8-6-9(13)12(7-11-8)5-3-2-4-10/h6-7H,2-5H2,1H3 CH$LINK: CAS 1249060-61-4 CH$LINK: INCHIKEY JPRPBJZUZYPPRN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000075; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrimidines and pyrimidine derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016807.txt b/BAFG/MSBNK-BAFG-CSL23111016807.txt index c8271e39630..ee1394187ef 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016807.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016807.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=CC(=O)N(C=N1)CCCCBr CH$IUPAC: InChI=1S/C9H13BrN2O/c1-8-6-9(13)12(7-11-8)5-3-2-4-10/h6-7H,2-5H2,1H3 CH$LINK: CAS 1249060-61-4 CH$LINK: INCHIKEY JPRPBJZUZYPPRN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000075; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrimidines and pyrimidine derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016808.txt b/BAFG/MSBNK-BAFG-CSL23111016808.txt index 10a4a7ade5d..a8c06949024 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016808.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016808.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=CC(=O)N(C=N1)CCCCBr CH$IUPAC: InChI=1S/C9H13BrN2O/c1-8-6-9(13)12(7-11-8)5-3-2-4-10/h6-7H,2-5H2,1H3 CH$LINK: CAS 1249060-61-4 CH$LINK: INCHIKEY JPRPBJZUZYPPRN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000075; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrimidines and pyrimidine derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016809.txt b/BAFG/MSBNK-BAFG-CSL23111016809.txt index b3ab7ea796c..54ca875392f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016809.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016809.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=CC(=O)N(C=N1)CCCCBr CH$IUPAC: InChI=1S/C9H13BrN2O/c1-8-6-9(13)12(7-11-8)5-3-2-4-10/h6-7H,2-5H2,1H3 CH$LINK: CAS 1249060-61-4 CH$LINK: INCHIKEY JPRPBJZUZYPPRN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000075; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrimidines and pyrimidine derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016810.txt b/BAFG/MSBNK-BAFG-CSL23111016810.txt index 4ce87ffb167..6f2f45cc2d2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016810.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016810.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=CC(=O)N(C=N1)CCCCBr CH$IUPAC: InChI=1S/C9H13BrN2O/c1-8-6-9(13)12(7-11-8)5-3-2-4-10/h6-7H,2-5H2,1H3 CH$LINK: CAS 1249060-61-4 CH$LINK: INCHIKEY JPRPBJZUZYPPRN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000075; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrimidines and pyrimidine derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016811.txt b/BAFG/MSBNK-BAFG-CSL23111016811.txt index 07b3b47c8fa..7df64dc54ed 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016811.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016811.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)NC2=CC=C(C=C2)O CH$IUPAC: InChI=1S/C12H11NO/c14-12-8-6-11(7-9-12)13-10-4-2-1-3-5-10/h1-9,13-14H CH$LINK: CAS 122-37-2 CH$LINK: INCHIKEY JTTMYKSFKOOQLP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000284; Organic compounds; Benzenoids; Benzene and substituted derivatives; Aniline and substituted anilines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016812.txt b/BAFG/MSBNK-BAFG-CSL23111016812.txt index ba969c7097f..2d09d67bc5b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016812.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016812.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)NC2=CC=C(C=C2)O CH$IUPAC: InChI=1S/C12H11NO/c14-12-8-6-11(7-9-12)13-10-4-2-1-3-5-10/h1-9,13-14H CH$LINK: CAS 122-37-2 CH$LINK: INCHIKEY JTTMYKSFKOOQLP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000284; Organic compounds; Benzenoids; Benzene and substituted derivatives; Aniline and substituted anilines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016813.txt b/BAFG/MSBNK-BAFG-CSL23111016813.txt index a2a0eeb2802..c3e6c01b623 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016813.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016813.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)NC2=CC=C(C=C2)O CH$IUPAC: InChI=1S/C12H11NO/c14-12-8-6-11(7-9-12)13-10-4-2-1-3-5-10/h1-9,13-14H CH$LINK: CAS 122-37-2 CH$LINK: INCHIKEY JTTMYKSFKOOQLP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000284; Organic compounds; Benzenoids; Benzene and substituted derivatives; Aniline and substituted anilines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016814.txt b/BAFG/MSBNK-BAFG-CSL23111016814.txt index 125e2810a12..c168c5ec219 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016814.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016814.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)NC2=CC=C(C=C2)O CH$IUPAC: InChI=1S/C12H11NO/c14-12-8-6-11(7-9-12)13-10-4-2-1-3-5-10/h1-9,13-14H CH$LINK: CAS 122-37-2 CH$LINK: INCHIKEY JTTMYKSFKOOQLP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000284; Organic compounds; Benzenoids; Benzene and substituted derivatives; Aniline and substituted anilines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016815.txt b/BAFG/MSBNK-BAFG-CSL23111016815.txt index b8f0b282bbb..c59197a6272 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016815.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016815.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)NC2=CC=C(C=C2)O CH$IUPAC: InChI=1S/C12H11NO/c14-12-8-6-11(7-9-12)13-10-4-2-1-3-5-10/h1-9,13-14H CH$LINK: CAS 122-37-2 CH$LINK: INCHIKEY JTTMYKSFKOOQLP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000284; Organic compounds; Benzenoids; Benzene and substituted derivatives; Aniline and substituted anilines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016816.txt b/BAFG/MSBNK-BAFG-CSL23111016816.txt index 9fce8b39442..cf3e484ef21 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016816.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016816.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)NC2=CC=C(C=C2)O CH$IUPAC: InChI=1S/C12H11NO/c14-12-8-6-11(7-9-12)13-10-4-2-1-3-5-10/h1-9,13-14H CH$LINK: CAS 122-37-2 CH$LINK: INCHIKEY JTTMYKSFKOOQLP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000284; Organic compounds; Benzenoids; Benzene and substituted derivatives; Aniline and substituted anilines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016817.txt b/BAFG/MSBNK-BAFG-CSL23111016817.txt index 4dc13d73118..49fa024d90c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016817.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016817.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)NC2=CC=C(C=C2)O CH$IUPAC: InChI=1S/C12H11NO/c14-12-8-6-11(7-9-12)13-10-4-2-1-3-5-10/h1-9,13-14H CH$LINK: CAS 122-37-2 CH$LINK: INCHIKEY JTTMYKSFKOOQLP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000284; Organic compounds; Benzenoids; Benzene and substituted derivatives; Aniline and substituted anilines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016818.txt b/BAFG/MSBNK-BAFG-CSL23111016818.txt index cc5f707c970..2356c6b6781 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016818.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016818.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)NC2=CC=C(C=C2)O CH$IUPAC: InChI=1S/C12H11NO/c14-12-8-6-11(7-9-12)13-10-4-2-1-3-5-10/h1-9,13-14H CH$LINK: CAS 122-37-2 CH$LINK: INCHIKEY JTTMYKSFKOOQLP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000284; Organic compounds; Benzenoids; Benzene and substituted derivatives; Aniline and substituted anilines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016819.txt b/BAFG/MSBNK-BAFG-CSL23111016819.txt index 75570ca3131..b809a88e36f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016819.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016819.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)NC2=CC=C(C=C2)O CH$IUPAC: InChI=1S/C12H11NO/c14-12-8-6-11(7-9-12)13-10-4-2-1-3-5-10/h1-9,13-14H CH$LINK: CAS 122-37-2 CH$LINK: INCHIKEY JTTMYKSFKOOQLP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000284; Organic compounds; Benzenoids; Benzene and substituted derivatives; Aniline and substituted anilines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016820.txt b/BAFG/MSBNK-BAFG-CSL23111016820.txt index 193bc01885d..700d8c1e5a9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016820.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016820.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)NC2=CC=C(C=C2)O CH$IUPAC: InChI=1S/C12H11NO/c14-12-8-6-11(7-9-12)13-10-4-2-1-3-5-10/h1-9,13-14H CH$LINK: CAS 122-37-2 CH$LINK: INCHIKEY JTTMYKSFKOOQLP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000284; Organic compounds; Benzenoids; Benzene and substituted derivatives; Aniline and substituted anilines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016821.txt b/BAFG/MSBNK-BAFG-CSL23111016821.txt index 88352cbb8b7..53e88e664eb 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016821.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016821.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)NC2=CC=C(C=C2)O CH$IUPAC: InChI=1S/C12H11NO/c14-12-8-6-11(7-9-12)13-10-4-2-1-3-5-10/h1-9,13-14H CH$LINK: CAS 122-37-2 CH$LINK: INCHIKEY JTTMYKSFKOOQLP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000284; Organic compounds; Benzenoids; Benzene and substituted derivatives; Aniline and substituted anilines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016822.txt b/BAFG/MSBNK-BAFG-CSL23111016822.txt index e056071f7d7..eb4702614fe 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016822.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016822.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)NC2=CC=C(C=C2)O CH$IUPAC: InChI=1S/C12H11NO/c14-12-8-6-11(7-9-12)13-10-4-2-1-3-5-10/h1-9,13-14H CH$LINK: CAS 122-37-2 CH$LINK: INCHIKEY JTTMYKSFKOOQLP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000284; Organic compounds; Benzenoids; Benzene and substituted derivatives; Aniline and substituted anilines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016823.txt b/BAFG/MSBNK-BAFG-CSL23111016823.txt index a108050a062..a7a7d958cf4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016823.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016823.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)NC2=CC=C(C=C2)O CH$IUPAC: InChI=1S/C12H11NO/c14-12-8-6-11(7-9-12)13-10-4-2-1-3-5-10/h1-9,13-14H CH$LINK: CAS 122-37-2 CH$LINK: INCHIKEY JTTMYKSFKOOQLP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000284; Organic compounds; Benzenoids; Benzene and substituted derivatives; Aniline and substituted anilines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016824.txt b/BAFG/MSBNK-BAFG-CSL23111016824.txt index 73dcb8edcc0..6d28a970028 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016824.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016824.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)NC2=CC=C(C=C2)O CH$IUPAC: InChI=1S/C12H11NO/c14-12-8-6-11(7-9-12)13-10-4-2-1-3-5-10/h1-9,13-14H CH$LINK: CAS 122-37-2 CH$LINK: INCHIKEY JTTMYKSFKOOQLP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000284; Organic compounds; Benzenoids; Benzene and substituted derivatives; Aniline and substituted anilines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016825.txt b/BAFG/MSBNK-BAFG-CSL23111016825.txt index e57e081ec94..2f91dc97ff8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016825.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016825.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)NC2=CC=C(C=C2)O CH$IUPAC: InChI=1S/C12H11NO/c14-12-8-6-11(7-9-12)13-10-4-2-1-3-5-10/h1-9,13-14H CH$LINK: CAS 122-37-2 CH$LINK: INCHIKEY JTTMYKSFKOOQLP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000284; Organic compounds; Benzenoids; Benzene and substituted derivatives; Aniline and substituted anilines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016826.txt b/BAFG/MSBNK-BAFG-CSL23111016826.txt index 0dac762b73a..3429918b30d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016826.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016826.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)NC2=CC=C(C=C2)O CH$IUPAC: InChI=1S/C12H11NO/c14-12-8-6-11(7-9-12)13-10-4-2-1-3-5-10/h1-9,13-14H CH$LINK: CAS 122-37-2 CH$LINK: INCHIKEY JTTMYKSFKOOQLP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000284; Organic compounds; Benzenoids; Benzene and substituted derivatives; Aniline and substituted anilines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016827.txt b/BAFG/MSBNK-BAFG-CSL23111016827.txt index 57e2263c9aa..17fffbef602 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016827.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016827.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(CC(C)(C)C)CP(=O)(CC(C)CC(C)(C)C)O CH$IUPAC: InChI=1S/C16H35O2P/c1-13(9-15(3,4)5)11-19(17,18)12-14(2)10-16(6,7)8/h13-14H,9-12H2,1-8H3,(H,17,18) CH$LINK: CAS 83411-71-6 CH$LINK: INCHIKEY QUXFOKCUIZCKGS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000400; Organic compounds; Organophosphorus compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016828.txt b/BAFG/MSBNK-BAFG-CSL23111016828.txt index 9e43182a366..031ed685efd 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016828.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016828.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(CC(C)(C)C)CP(=O)(CC(C)CC(C)(C)C)O CH$IUPAC: InChI=1S/C16H35O2P/c1-13(9-15(3,4)5)11-19(17,18)12-14(2)10-16(6,7)8/h13-14H,9-12H2,1-8H3,(H,17,18) CH$LINK: CAS 83411-71-6 CH$LINK: INCHIKEY QUXFOKCUIZCKGS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000400; Organic compounds; Organophosphorus compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016829.txt b/BAFG/MSBNK-BAFG-CSL23111016829.txt index 3fd46ed33a8..a3a2eee7680 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016829.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016829.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(CC(C)(C)C)CP(=O)(CC(C)CC(C)(C)C)O CH$IUPAC: InChI=1S/C16H35O2P/c1-13(9-15(3,4)5)11-19(17,18)12-14(2)10-16(6,7)8/h13-14H,9-12H2,1-8H3,(H,17,18) CH$LINK: CAS 83411-71-6 CH$LINK: INCHIKEY QUXFOKCUIZCKGS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000400; Organic compounds; Organophosphorus compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016830.txt b/BAFG/MSBNK-BAFG-CSL23111016830.txt index 4cb2ba988f4..01e311f935d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016830.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016830.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(CC(C)(C)C)CP(=O)(CC(C)CC(C)(C)C)O CH$IUPAC: InChI=1S/C16H35O2P/c1-13(9-15(3,4)5)11-19(17,18)12-14(2)10-16(6,7)8/h13-14H,9-12H2,1-8H3,(H,17,18) CH$LINK: CAS 83411-71-6 CH$LINK: INCHIKEY QUXFOKCUIZCKGS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000400; Organic compounds; Organophosphorus compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016831.txt b/BAFG/MSBNK-BAFG-CSL23111016831.txt index 91538e13027..4dd1ebdae5f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016831.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016831.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(CC(C)(C)C)CP(=O)(CC(C)CC(C)(C)C)O CH$IUPAC: InChI=1S/C16H35O2P/c1-13(9-15(3,4)5)11-19(17,18)12-14(2)10-16(6,7)8/h13-14H,9-12H2,1-8H3,(H,17,18) CH$LINK: CAS 83411-71-6 CH$LINK: INCHIKEY QUXFOKCUIZCKGS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000400; Organic compounds; Organophosphorus compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016832.txt b/BAFG/MSBNK-BAFG-CSL23111016832.txt index 17a8b49a636..9075cba9575 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016832.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016832.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(CC(C)(C)C)CP(=O)(CC(C)CC(C)(C)C)O CH$IUPAC: InChI=1S/C16H35O2P/c1-13(9-15(3,4)5)11-19(17,18)12-14(2)10-16(6,7)8/h13-14H,9-12H2,1-8H3,(H,17,18) CH$LINK: CAS 83411-71-6 CH$LINK: INCHIKEY QUXFOKCUIZCKGS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000400; Organic compounds; Organophosphorus compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016833.txt b/BAFG/MSBNK-BAFG-CSL23111016833.txt index 9f025823217..2aab9333731 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016833.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016833.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(CC(C)(C)C)CP(=O)(CC(C)CC(C)(C)C)O CH$IUPAC: InChI=1S/C16H35O2P/c1-13(9-15(3,4)5)11-19(17,18)12-14(2)10-16(6,7)8/h13-14H,9-12H2,1-8H3,(H,17,18) CH$LINK: CAS 83411-71-6 CH$LINK: INCHIKEY QUXFOKCUIZCKGS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000400; Organic compounds; Organophosphorus compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016834.txt b/BAFG/MSBNK-BAFG-CSL23111016834.txt index 4f8c2445b7d..f9250c3bddf 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016834.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016834.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(CC(C)(C)C)CP(=O)(CC(C)CC(C)(C)C)O CH$IUPAC: InChI=1S/C16H35O2P/c1-13(9-15(3,4)5)11-19(17,18)12-14(2)10-16(6,7)8/h13-14H,9-12H2,1-8H3,(H,17,18) CH$LINK: CAS 83411-71-6 CH$LINK: INCHIKEY QUXFOKCUIZCKGS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000400; Organic compounds; Organophosphorus compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016835.txt b/BAFG/MSBNK-BAFG-CSL23111016835.txt index 2896244e83e..558063875ce 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016835.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016835.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(CC(C)(C)C)CP(=O)(CC(C)CC(C)(C)C)O CH$IUPAC: InChI=1S/C16H35O2P/c1-13(9-15(3,4)5)11-19(17,18)12-14(2)10-16(6,7)8/h13-14H,9-12H2,1-8H3,(H,17,18) CH$LINK: CAS 83411-71-6 CH$LINK: INCHIKEY QUXFOKCUIZCKGS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000400; Organic compounds; Organophosphorus compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016836.txt b/BAFG/MSBNK-BAFG-CSL23111016836.txt index 17e7f43743e..87526950e5e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016836.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016836.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(CC(C)(C)C)CP(=O)(CC(C)CC(C)(C)C)O CH$IUPAC: InChI=1S/C16H35O2P/c1-13(9-15(3,4)5)11-19(17,18)12-14(2)10-16(6,7)8/h13-14H,9-12H2,1-8H3,(H,17,18) CH$LINK: CAS 83411-71-6 CH$LINK: INCHIKEY QUXFOKCUIZCKGS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000400; Organic compounds; Organophosphorus compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016837.txt b/BAFG/MSBNK-BAFG-CSL23111016837.txt index dc7fe129e2b..65fb2b83768 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016837.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016837.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(CC(C)(C)C)CP(=O)(CC(C)CC(C)(C)C)O CH$IUPAC: InChI=1S/C16H35O2P/c1-13(9-15(3,4)5)11-19(17,18)12-14(2)10-16(6,7)8/h13-14H,9-12H2,1-8H3,(H,17,18) CH$LINK: CAS 83411-71-6 CH$LINK: INCHIKEY QUXFOKCUIZCKGS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000400; Organic compounds; Organophosphorus compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016838.txt b/BAFG/MSBNK-BAFG-CSL23111016838.txt index 9b026d217be..77757caa34a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016838.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016838.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(CC(C)(C)C)CP(=O)(CC(C)CC(C)(C)C)O CH$IUPAC: InChI=1S/C16H35O2P/c1-13(9-15(3,4)5)11-19(17,18)12-14(2)10-16(6,7)8/h13-14H,9-12H2,1-8H3,(H,17,18) CH$LINK: CAS 83411-71-6 CH$LINK: INCHIKEY QUXFOKCUIZCKGS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000400; Organic compounds; Organophosphorus compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016839.txt b/BAFG/MSBNK-BAFG-CSL23111016839.txt index e1fbc9acb48..d8685a87306 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016839.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016839.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(CC(C)(C)C)CP(=O)(CC(C)CC(C)(C)C)O CH$IUPAC: InChI=1S/C16H35O2P/c1-13(9-15(3,4)5)11-19(17,18)12-14(2)10-16(6,7)8/h13-14H,9-12H2,1-8H3,(H,17,18) CH$LINK: CAS 83411-71-6 CH$LINK: INCHIKEY QUXFOKCUIZCKGS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000400; Organic compounds; Organophosphorus compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016840.txt b/BAFG/MSBNK-BAFG-CSL23111016840.txt index 4892eb038c7..9d7360b8e31 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016840.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016840.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(CC(C)(C)C)CP(=O)(CC(C)CC(C)(C)C)O CH$IUPAC: InChI=1S/C16H35O2P/c1-13(9-15(3,4)5)11-19(17,18)12-14(2)10-16(6,7)8/h13-14H,9-12H2,1-8H3,(H,17,18) CH$LINK: CAS 83411-71-6 CH$LINK: INCHIKEY QUXFOKCUIZCKGS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000400; Organic compounds; Organophosphorus compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016841.txt b/BAFG/MSBNK-BAFG-CSL23111016841.txt index 2821d48fd31..e96106c3d3d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016841.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016841.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(CC(C)(C)C)CP(=O)(CC(C)CC(C)(C)C)O CH$IUPAC: InChI=1S/C16H35O2P/c1-13(9-15(3,4)5)11-19(17,18)12-14(2)10-16(6,7)8/h13-14H,9-12H2,1-8H3,(H,17,18) CH$LINK: CAS 83411-71-6 CH$LINK: INCHIKEY QUXFOKCUIZCKGS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000400; Organic compounds; Organophosphorus compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016842.txt b/BAFG/MSBNK-BAFG-CSL23111016842.txt index 9b30ac7dd26..c280fb00f6c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016842.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016842.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(CC(C)(C)C)CP(=O)(CC(C)CC(C)(C)C)O CH$IUPAC: InChI=1S/C16H35O2P/c1-13(9-15(3,4)5)11-19(17,18)12-14(2)10-16(6,7)8/h13-14H,9-12H2,1-8H3,(H,17,18) CH$LINK: CAS 83411-71-6 CH$LINK: INCHIKEY QUXFOKCUIZCKGS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000400; Organic compounds; Organophosphorus compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016843.txt b/BAFG/MSBNK-BAFG-CSL23111016843.txt index 1bc5c77b171..899562b4f9a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016843.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016843.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC1=CC(=CC=C1)S(=O)(=O)O)C2=CC=C(C=C2)C(=C3C=CC(=[N+](CC)CC4=CC(= CH$IUPAC: InChI=1S/C37H36N2O9S3/c1-3-38(25-27-9-7-11-33(23-27)49(40,41)42)31-19-15-29(16-20-31)37(35-13-5-6-14-36(35)51(46,47)48)30-17-21-32(22-18-30)39(4-2)26-28-10-8-12-34(24-28)50(43,44)45/h5-24H,3-4,25-26H2,1-2H3,(H2-,40,41,42,43,44,45,46,47,48)/p+1 CH$LINK: CAS 3844-45-9 CH$LINK: INCHIKEY CTRXDTYTAAKVSM-UHFFFAOYSA-O +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016844.txt b/BAFG/MSBNK-BAFG-CSL23111016844.txt index f0c2bc945bb..3e015c414e5 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016844.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016844.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC1=CC(=CC=C1)S(=O)(=O)O)C2=CC=C(C=C2)C(=C3C=CC(=[N+](CC)CC4=CC(= CH$IUPAC: InChI=1S/C37H36N2O9S3/c1-3-38(25-27-9-7-11-33(23-27)49(40,41)42)31-19-15-29(16-20-31)37(35-13-5-6-14-36(35)51(46,47)48)30-17-21-32(22-18-30)39(4-2)26-28-10-8-12-34(24-28)50(43,44)45/h5-24H,3-4,25-26H2,1-2H3,(H2-,40,41,42,43,44,45,46,47,48)/p+1 CH$LINK: CAS 3844-45-9 CH$LINK: INCHIKEY CTRXDTYTAAKVSM-UHFFFAOYSA-O +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016845.txt b/BAFG/MSBNK-BAFG-CSL23111016845.txt index 623f5b0f998..13b9857db90 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016845.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016845.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC1=CC(=CC=C1)S(=O)(=O)O)C2=CC=C(C=C2)C(=C3C=CC(=[N+](CC)CC4=CC(= CH$IUPAC: InChI=1S/C37H36N2O9S3/c1-3-38(25-27-9-7-11-33(23-27)49(40,41)42)31-19-15-29(16-20-31)37(35-13-5-6-14-36(35)51(46,47)48)30-17-21-32(22-18-30)39(4-2)26-28-10-8-12-34(24-28)50(43,44)45/h5-24H,3-4,25-26H2,1-2H3,(H2-,40,41,42,43,44,45,46,47,48)/p+1 CH$LINK: CAS 3844-45-9 CH$LINK: INCHIKEY CTRXDTYTAAKVSM-UHFFFAOYSA-O +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016846.txt b/BAFG/MSBNK-BAFG-CSL23111016846.txt index e780eeb13f3..e09ea71fb66 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016846.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016846.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC1=CC(=CC=C1)S(=O)(=O)O)C2=CC=C(C=C2)C(=C3C=CC(=[N+](CC)CC4=CC(= CH$IUPAC: InChI=1S/C37H36N2O9S3/c1-3-38(25-27-9-7-11-33(23-27)49(40,41)42)31-19-15-29(16-20-31)37(35-13-5-6-14-36(35)51(46,47)48)30-17-21-32(22-18-30)39(4-2)26-28-10-8-12-34(24-28)50(43,44)45/h5-24H,3-4,25-26H2,1-2H3,(H2-,40,41,42,43,44,45,46,47,48)/p+1 CH$LINK: CAS 3844-45-9 CH$LINK: INCHIKEY CTRXDTYTAAKVSM-UHFFFAOYSA-O +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016847.txt b/BAFG/MSBNK-BAFG-CSL23111016847.txt index 76297507343..e3fcbbc8462 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016847.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016847.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC1=CC(=CC=C1)S(=O)(=O)O)C2=CC=C(C=C2)C(=C3C=CC(=[N+](CC)CC4=CC(= CH$IUPAC: InChI=1S/C37H36N2O9S3/c1-3-38(25-27-9-7-11-33(23-27)49(40,41)42)31-19-15-29(16-20-31)37(35-13-5-6-14-36(35)51(46,47)48)30-17-21-32(22-18-30)39(4-2)26-28-10-8-12-34(24-28)50(43,44)45/h5-24H,3-4,25-26H2,1-2H3,(H2-,40,41,42,43,44,45,46,47,48)/p+1 CH$LINK: CAS 3844-45-9 CH$LINK: INCHIKEY CTRXDTYTAAKVSM-UHFFFAOYSA-O +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016848.txt b/BAFG/MSBNK-BAFG-CSL23111016848.txt index bf9f8ddb390..ef2a6da02b4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016848.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016848.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC1=CC(=CC=C1)S(=O)(=O)O)C2=CC=C(C=C2)C(=C3C=CC(=[N+](CC)CC4=CC(= CH$IUPAC: InChI=1S/C37H36N2O9S3/c1-3-38(25-27-9-7-11-33(23-27)49(40,41)42)31-19-15-29(16-20-31)37(35-13-5-6-14-36(35)51(46,47)48)30-17-21-32(22-18-30)39(4-2)26-28-10-8-12-34(24-28)50(43,44)45/h5-24H,3-4,25-26H2,1-2H3,(H2-,40,41,42,43,44,45,46,47,48)/p+1 CH$LINK: CAS 3844-45-9 CH$LINK: INCHIKEY CTRXDTYTAAKVSM-UHFFFAOYSA-O +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016849.txt b/BAFG/MSBNK-BAFG-CSL23111016849.txt index 570c00ad2f7..fa9716e6317 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016849.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016849.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC1=CC(=CC=C1)S(=O)(=O)O)C2=CC=C(C=C2)C(=C3C=CC(=[N+](CC)CC4=CC(= CH$IUPAC: InChI=1S/C37H36N2O9S3/c1-3-38(25-27-9-7-11-33(23-27)49(40,41)42)31-19-15-29(16-20-31)37(35-13-5-6-14-36(35)51(46,47)48)30-17-21-32(22-18-30)39(4-2)26-28-10-8-12-34(24-28)50(43,44)45/h5-24H,3-4,25-26H2,1-2H3,(H2-,40,41,42,43,44,45,46,47,48)/p+1 CH$LINK: CAS 3844-45-9 CH$LINK: INCHIKEY CTRXDTYTAAKVSM-UHFFFAOYSA-O +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016850.txt b/BAFG/MSBNK-BAFG-CSL23111016850.txt index 8a2f28b3e1a..60996772a39 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016850.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016850.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC1=CC(=CC=C1)S(=O)(=O)O)C2=CC=C(C=C2)C(=C3C=CC(=[N+](CC)CC4=CC(= CH$IUPAC: InChI=1S/C37H36N2O9S3/c1-3-38(25-27-9-7-11-33(23-27)49(40,41)42)31-19-15-29(16-20-31)37(35-13-5-6-14-36(35)51(46,47)48)30-17-21-32(22-18-30)39(4-2)26-28-10-8-12-34(24-28)50(43,44)45/h5-24H,3-4,25-26H2,1-2H3,(H2-,40,41,42,43,44,45,46,47,48)/p+1 CH$LINK: CAS 3844-45-9 CH$LINK: INCHIKEY CTRXDTYTAAKVSM-UHFFFAOYSA-O +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016851.txt b/BAFG/MSBNK-BAFG-CSL23111016851.txt index a04f6cd067a..b35c000db12 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016851.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016851.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC1=CC(=CC=C1)S(=O)(=O)O)C2=CC=C(C=C2)C(=C3C=CC(=[N+](CC)CC4=CC(= CH$IUPAC: InChI=1S/C37H36N2O9S3/c1-3-38(25-27-9-7-11-33(23-27)49(40,41)42)31-19-15-29(16-20-31)37(35-13-5-6-14-36(35)51(46,47)48)30-17-21-32(22-18-30)39(4-2)26-28-10-8-12-34(24-28)50(43,44)45/h5-24H,3-4,25-26H2,1-2H3,(H2-,40,41,42,43,44,45,46,47,48)/p+1 CH$LINK: CAS 3844-45-9 CH$LINK: INCHIKEY CTRXDTYTAAKVSM-UHFFFAOYSA-O +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016852.txt b/BAFG/MSBNK-BAFG-CSL23111016852.txt index e30b898f1af..45ed79be041 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016852.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016852.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC1=CC(=CC=C1)S(=O)(=O)O)C2=CC=C(C=C2)C(=C3C=CC(=[N+](CC)CC4=CC(= CH$IUPAC: InChI=1S/C37H36N2O9S3/c1-3-38(25-27-9-7-11-33(23-27)49(40,41)42)31-19-15-29(16-20-31)37(35-13-5-6-14-36(35)51(46,47)48)30-17-21-32(22-18-30)39(4-2)26-28-10-8-12-34(24-28)50(43,44)45/h5-24H,3-4,25-26H2,1-2H3,(H2-,40,41,42,43,44,45,46,47,48)/p+1 CH$LINK: CAS 3844-45-9 CH$LINK: INCHIKEY CTRXDTYTAAKVSM-UHFFFAOYSA-O +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016853.txt b/BAFG/MSBNK-BAFG-CSL23111016853.txt index 6ab81c761e0..90f6deec08c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016853.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016853.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC1=CC(=CC=C1)S(=O)(=O)O)C2=CC=C(C=C2)C(=C3C=CC(=[N+](CC)CC4=CC(= CH$IUPAC: InChI=1S/C37H36N2O9S3/c1-3-38(25-27-9-7-11-33(23-27)49(40,41)42)31-19-15-29(16-20-31)37(35-13-5-6-14-36(35)51(46,47)48)30-17-21-32(22-18-30)39(4-2)26-28-10-8-12-34(24-28)50(43,44)45/h5-24H,3-4,25-26H2,1-2H3,(H2-,40,41,42,43,44,45,46,47,48)/p+1 CH$LINK: CAS 3844-45-9 CH$LINK: INCHIKEY CTRXDTYTAAKVSM-UHFFFAOYSA-O +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016854.txt b/BAFG/MSBNK-BAFG-CSL23111016854.txt index 085c217dfa5..918a5831c0a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016854.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016854.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC1=CC(=CC=C1)S(=O)(=O)O)C2=CC=C(C=C2)C(=C3C=CC(=[N+](CC)CC4=CC(= CH$IUPAC: InChI=1S/C37H36N2O9S3/c1-3-38(25-27-9-7-11-33(23-27)49(40,41)42)31-19-15-29(16-20-31)37(35-13-5-6-14-36(35)51(46,47)48)30-17-21-32(22-18-30)39(4-2)26-28-10-8-12-34(24-28)50(43,44)45/h5-24H,3-4,25-26H2,1-2H3,(H2-,40,41,42,43,44,45,46,47,48)/p+1 CH$LINK: CAS 3844-45-9 CH$LINK: INCHIKEY CTRXDTYTAAKVSM-UHFFFAOYSA-O +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016855.txt b/BAFG/MSBNK-BAFG-CSL23111016855.txt index 74223dd99d8..90097607d90 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016855.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016855.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC1=CC(=CC=C1)S(=O)(=O)O)C2=CC=C(C=C2)C(=C3C=CC(=[N+](CC)CC4=CC(= CH$IUPAC: InChI=1S/C37H36N2O9S3/c1-3-38(25-27-9-7-11-33(23-27)49(40,41)42)31-19-15-29(16-20-31)37(35-13-5-6-14-36(35)51(46,47)48)30-17-21-32(22-18-30)39(4-2)26-28-10-8-12-34(24-28)50(43,44)45/h5-24H,3-4,25-26H2,1-2H3,(H2-,40,41,42,43,44,45,46,47,48)/p+1 CH$LINK: CAS 3844-45-9 CH$LINK: INCHIKEY CTRXDTYTAAKVSM-UHFFFAOYSA-O +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016856.txt b/BAFG/MSBNK-BAFG-CSL23111016856.txt index 7c9d6cbce6b..c3ec7bdb3d2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016856.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016856.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC1=CC(=CC=C1)S(=O)(=O)O)C2=CC=C(C=C2)C(=C3C=CC(=[N+](CC)CC4=CC(= CH$IUPAC: InChI=1S/C37H36N2O9S3/c1-3-38(25-27-9-7-11-33(23-27)49(40,41)42)31-19-15-29(16-20-31)37(35-13-5-6-14-36(35)51(46,47)48)30-17-21-32(22-18-30)39(4-2)26-28-10-8-12-34(24-28)50(43,44)45/h5-24H,3-4,25-26H2,1-2H3,(H2-,40,41,42,43,44,45,46,47,48)/p+1 CH$LINK: CAS 3844-45-9 CH$LINK: INCHIKEY CTRXDTYTAAKVSM-UHFFFAOYSA-O +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016857.txt b/BAFG/MSBNK-BAFG-CSL23111016857.txt index 6ac91902030..fdc4c303a3f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016857.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016857.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC1=CC(=CC=C1)S(=O)(=O)O)C2=CC=C(C=C2)C(=C3C=CC(=[N+](CC)CC4=CC(= CH$IUPAC: InChI=1S/C37H36N2O9S3/c1-3-38(25-27-9-7-11-33(23-27)49(40,41)42)31-19-15-29(16-20-31)37(35-13-5-6-14-36(35)51(46,47)48)30-17-21-32(22-18-30)39(4-2)26-28-10-8-12-34(24-28)50(43,44)45/h5-24H,3-4,25-26H2,1-2H3,(H2-,40,41,42,43,44,45,46,47,48)/p+1 CH$LINK: CAS 3844-45-9 CH$LINK: INCHIKEY CTRXDTYTAAKVSM-UHFFFAOYSA-O +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016858.txt b/BAFG/MSBNK-BAFG-CSL23111016858.txt index 6cafc965a0b..3a08d3a9596 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016858.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016858.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC1=CC(=CC=C1)S(=O)(=O)O)C2=CC=C(C=C2)C(=C3C=CC(=[N+](CC)CC4=CC(= CH$IUPAC: InChI=1S/C37H36N2O9S3/c1-3-38(25-27-9-7-11-33(23-27)49(40,41)42)31-19-15-29(16-20-31)37(35-13-5-6-14-36(35)51(46,47)48)30-17-21-32(22-18-30)39(4-2)26-28-10-8-12-34(24-28)50(43,44)45/h5-24H,3-4,25-26H2,1-2H3,(H2-,40,41,42,43,44,45,46,47,48)/p+1 CH$LINK: CAS 3844-45-9 CH$LINK: INCHIKEY CTRXDTYTAAKVSM-UHFFFAOYSA-O +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016859.txt b/BAFG/MSBNK-BAFG-CSL23111016859.txt index 253d5db689f..b844fd16b25 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016859.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016859.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=CC(=C1)C(F)(F)F)C(=NNC(=O)NC2=CC=C(C=C2)OC(F)(F)F)CC3=CC=C(C=C CH$IUPAC: InChI=1S/C24H16F6N4O2/c25-23(26,27)18-3-1-2-17(13-18)21(12-15-4-6-16(14-31)7-5-15)33-34-22(35)32-19-8-10-20(11-9-19)36-24(28,29)30/h1-11,13H,12H2,(H2,32,34,35) CH$LINK: CAS 139968-49-3 CH$LINK: INCHIKEY MIFOMMKAVSCNKQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000253; Organic compounds; Phenylpropanoids and polyketides; Stilbenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016860.txt b/BAFG/MSBNK-BAFG-CSL23111016860.txt index 7b01d2db245..fe4b0a3938a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016860.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016860.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=CC(=C1)C(F)(F)F)C(=NNC(=O)NC2=CC=C(C=C2)OC(F)(F)F)CC3=CC=C(C=C CH$IUPAC: InChI=1S/C24H16F6N4O2/c25-23(26,27)18-3-1-2-17(13-18)21(12-15-4-6-16(14-31)7-5-15)33-34-22(35)32-19-8-10-20(11-9-19)36-24(28,29)30/h1-11,13H,12H2,(H2,32,34,35) CH$LINK: CAS 139968-49-3 CH$LINK: INCHIKEY MIFOMMKAVSCNKQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000253; Organic compounds; Phenylpropanoids and polyketides; Stilbenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016861.txt b/BAFG/MSBNK-BAFG-CSL23111016861.txt index 0c943a1c61a..0043da49097 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016861.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016861.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=CC(=C1)C(F)(F)F)C(=NNC(=O)NC2=CC=C(C=C2)OC(F)(F)F)CC3=CC=C(C=C CH$IUPAC: InChI=1S/C24H16F6N4O2/c25-23(26,27)18-3-1-2-17(13-18)21(12-15-4-6-16(14-31)7-5-15)33-34-22(35)32-19-8-10-20(11-9-19)36-24(28,29)30/h1-11,13H,12H2,(H2,32,34,35) CH$LINK: CAS 139968-49-3 CH$LINK: INCHIKEY MIFOMMKAVSCNKQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000253; Organic compounds; Phenylpropanoids and polyketides; Stilbenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016862.txt b/BAFG/MSBNK-BAFG-CSL23111016862.txt index ea9a4ecca8a..2dcf69bfefe 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016862.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016862.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=CC(=C1)C(F)(F)F)C(=NNC(=O)NC2=CC=C(C=C2)OC(F)(F)F)CC3=CC=C(C=C CH$IUPAC: InChI=1S/C24H16F6N4O2/c25-23(26,27)18-3-1-2-17(13-18)21(12-15-4-6-16(14-31)7-5-15)33-34-22(35)32-19-8-10-20(11-9-19)36-24(28,29)30/h1-11,13H,12H2,(H2,32,34,35) CH$LINK: CAS 139968-49-3 CH$LINK: INCHIKEY MIFOMMKAVSCNKQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000253; Organic compounds; Phenylpropanoids and polyketides; Stilbenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016863.txt b/BAFG/MSBNK-BAFG-CSL23111016863.txt index 9c1ae930bc4..8d8114248d2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016863.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016863.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=CC(=C1)C(F)(F)F)C(=NNC(=O)NC2=CC=C(C=C2)OC(F)(F)F)CC3=CC=C(C=C CH$IUPAC: InChI=1S/C24H16F6N4O2/c25-23(26,27)18-3-1-2-17(13-18)21(12-15-4-6-16(14-31)7-5-15)33-34-22(35)32-19-8-10-20(11-9-19)36-24(28,29)30/h1-11,13H,12H2,(H2,32,34,35) CH$LINK: CAS 139968-49-3 CH$LINK: INCHIKEY MIFOMMKAVSCNKQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000253; Organic compounds; Phenylpropanoids and polyketides; Stilbenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016864.txt b/BAFG/MSBNK-BAFG-CSL23111016864.txt index 490360b5f28..9edfdc9d26e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016864.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016864.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=CC(=C1)C(F)(F)F)C(=NNC(=O)NC2=CC=C(C=C2)OC(F)(F)F)CC3=CC=C(C=C CH$IUPAC: InChI=1S/C24H16F6N4O2/c25-23(26,27)18-3-1-2-17(13-18)21(12-15-4-6-16(14-31)7-5-15)33-34-22(35)32-19-8-10-20(11-9-19)36-24(28,29)30/h1-11,13H,12H2,(H2,32,34,35) CH$LINK: CAS 139968-49-3 CH$LINK: INCHIKEY MIFOMMKAVSCNKQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000253; Organic compounds; Phenylpropanoids and polyketides; Stilbenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016865.txt b/BAFG/MSBNK-BAFG-CSL23111016865.txt index 885650b48fe..5d2ab1f00ab 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016865.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016865.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=CC(=C1)C(F)(F)F)C(=NNC(=O)NC2=CC=C(C=C2)OC(F)(F)F)CC3=CC=C(C=C CH$IUPAC: InChI=1S/C24H16F6N4O2/c25-23(26,27)18-3-1-2-17(13-18)21(12-15-4-6-16(14-31)7-5-15)33-34-22(35)32-19-8-10-20(11-9-19)36-24(28,29)30/h1-11,13H,12H2,(H2,32,34,35) CH$LINK: CAS 139968-49-3 CH$LINK: INCHIKEY MIFOMMKAVSCNKQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000253; Organic compounds; Phenylpropanoids and polyketides; Stilbenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016866.txt b/BAFG/MSBNK-BAFG-CSL23111016866.txt index 6273a33c5ff..48ef50e2cac 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016866.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016866.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=CC(=C1)C(F)(F)F)C(=NNC(=O)NC2=CC=C(C=C2)OC(F)(F)F)CC3=CC=C(C=C CH$IUPAC: InChI=1S/C24H16F6N4O2/c25-23(26,27)18-3-1-2-17(13-18)21(12-15-4-6-16(14-31)7-5-15)33-34-22(35)32-19-8-10-20(11-9-19)36-24(28,29)30/h1-11,13H,12H2,(H2,32,34,35) CH$LINK: CAS 139968-49-3 CH$LINK: INCHIKEY MIFOMMKAVSCNKQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000253; Organic compounds; Phenylpropanoids and polyketides; Stilbenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016867.txt b/BAFG/MSBNK-BAFG-CSL23111016867.txt index 689c5a7ca69..d82c88f5012 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016867.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016867.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=CC(=C1)C(F)(F)F)C(=NNC(=O)NC2=CC=C(C=C2)OC(F)(F)F)CC3=CC=C(C=C CH$IUPAC: InChI=1S/C24H16F6N4O2/c25-23(26,27)18-3-1-2-17(13-18)21(12-15-4-6-16(14-31)7-5-15)33-34-22(35)32-19-8-10-20(11-9-19)36-24(28,29)30/h1-11,13H,12H2,(H2,32,34,35) CH$LINK: CAS 139968-49-3 CH$LINK: INCHIKEY MIFOMMKAVSCNKQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000253; Organic compounds; Phenylpropanoids and polyketides; Stilbenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016868.txt b/BAFG/MSBNK-BAFG-CSL23111016868.txt index 5c70641ed01..ff70a1d2d78 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016868.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016868.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=CC(=C1)C(F)(F)F)C(=NNC(=O)NC2=CC=C(C=C2)OC(F)(F)F)CC3=CC=C(C=C CH$IUPAC: InChI=1S/C24H16F6N4O2/c25-23(26,27)18-3-1-2-17(13-18)21(12-15-4-6-16(14-31)7-5-15)33-34-22(35)32-19-8-10-20(11-9-19)36-24(28,29)30/h1-11,13H,12H2,(H2,32,34,35) CH$LINK: CAS 139968-49-3 CH$LINK: INCHIKEY MIFOMMKAVSCNKQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000253; Organic compounds; Phenylpropanoids and polyketides; Stilbenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016869.txt b/BAFG/MSBNK-BAFG-CSL23111016869.txt index f8aa5f640d9..757bd92a4cd 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016869.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016869.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=CC(=C1)C(F)(F)F)C(=NNC(=O)NC2=CC=C(C=C2)OC(F)(F)F)CC3=CC=C(C=C CH$IUPAC: InChI=1S/C24H16F6N4O2/c25-23(26,27)18-3-1-2-17(13-18)21(12-15-4-6-16(14-31)7-5-15)33-34-22(35)32-19-8-10-20(11-9-19)36-24(28,29)30/h1-11,13H,12H2,(H2,32,34,35) CH$LINK: CAS 139968-49-3 CH$LINK: INCHIKEY MIFOMMKAVSCNKQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000253; Organic compounds; Phenylpropanoids and polyketides; Stilbenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016870.txt b/BAFG/MSBNK-BAFG-CSL23111016870.txt index 4d9166d3c9c..3642d98bb79 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016870.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016870.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=CC(=C1)C(F)(F)F)C(=NNC(=O)NC2=CC=C(C=C2)OC(F)(F)F)CC3=CC=C(C=C CH$IUPAC: InChI=1S/C24H16F6N4O2/c25-23(26,27)18-3-1-2-17(13-18)21(12-15-4-6-16(14-31)7-5-15)33-34-22(35)32-19-8-10-20(11-9-19)36-24(28,29)30/h1-11,13H,12H2,(H2,32,34,35) CH$LINK: CAS 139968-49-3 CH$LINK: INCHIKEY MIFOMMKAVSCNKQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000253; Organic compounds; Phenylpropanoids and polyketides; Stilbenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016871.txt b/BAFG/MSBNK-BAFG-CSL23111016871.txt index a375a655b34..1e22d4937f0 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016871.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016871.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=CC(=C1)C(F)(F)F)C(=NNC(=O)NC2=CC=C(C=C2)OC(F)(F)F)CC3=CC=C(C=C CH$IUPAC: InChI=1S/C24H16F6N4O2/c25-23(26,27)18-3-1-2-17(13-18)21(12-15-4-6-16(14-31)7-5-15)33-34-22(35)32-19-8-10-20(11-9-19)36-24(28,29)30/h1-11,13H,12H2,(H2,32,34,35) CH$LINK: CAS 139968-49-3 CH$LINK: INCHIKEY MIFOMMKAVSCNKQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000253; Organic compounds; Phenylpropanoids and polyketides; Stilbenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016872.txt b/BAFG/MSBNK-BAFG-CSL23111016872.txt index f24ca3bda79..c3e9ea04401 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016872.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016872.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=CC(=C1)C(F)(F)F)C(=NNC(=O)NC2=CC=C(C=C2)OC(F)(F)F)CC3=CC=C(C=C CH$IUPAC: InChI=1S/C24H16F6N4O2/c25-23(26,27)18-3-1-2-17(13-18)21(12-15-4-6-16(14-31)7-5-15)33-34-22(35)32-19-8-10-20(11-9-19)36-24(28,29)30/h1-11,13H,12H2,(H2,32,34,35) CH$LINK: CAS 139968-49-3 CH$LINK: INCHIKEY MIFOMMKAVSCNKQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000253; Organic compounds; Phenylpropanoids and polyketides; Stilbenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016873.txt b/BAFG/MSBNK-BAFG-CSL23111016873.txt index a05d7915d82..8e4caa6db17 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016873.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016873.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=CC(=C1)C(F)(F)F)C(=NNC(=O)NC2=CC=C(C=C2)OC(F)(F)F)CC3=CC=C(C=C CH$IUPAC: InChI=1S/C24H16F6N4O2/c25-23(26,27)18-3-1-2-17(13-18)21(12-15-4-6-16(14-31)7-5-15)33-34-22(35)32-19-8-10-20(11-9-19)36-24(28,29)30/h1-11,13H,12H2,(H2,32,34,35) CH$LINK: CAS 139968-49-3 CH$LINK: INCHIKEY MIFOMMKAVSCNKQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000253; Organic compounds; Phenylpropanoids and polyketides; Stilbenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016874.txt b/BAFG/MSBNK-BAFG-CSL23111016874.txt index 9579ff2ce62..696d772923f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016874.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016874.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=CC(=C1)C(F)(F)F)C(=NNC(=O)NC2=CC=C(C=C2)OC(F)(F)F)CC3=CC=C(C=C CH$IUPAC: InChI=1S/C24H16F6N4O2/c25-23(26,27)18-3-1-2-17(13-18)21(12-15-4-6-16(14-31)7-5-15)33-34-22(35)32-19-8-10-20(11-9-19)36-24(28,29)30/h1-11,13H,12H2,(H2,32,34,35) CH$LINK: CAS 139968-49-3 CH$LINK: INCHIKEY MIFOMMKAVSCNKQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000253; Organic compounds; Phenylpropanoids and polyketides; Stilbenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016875.txt b/BAFG/MSBNK-BAFG-CSL23111016875.txt index b3a4a47e801..02df3ad903a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016875.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016875.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1COC(Cn2cncn2)(O1)c3ccc(Oc4ccc(Cl)cc4)cc3Cl CH$IUPAC: InChI=1S/C19H17Cl2N3O3/c1-13-9-25-19(27-13,10-24-12-22-11-23-24)17-7-6-16(8-18(17)21)26-15-4-2-14(20)3-5-15/h2-8,11-13H,9-10H2,1H3 CH$LINK: CAS 119446-68-3 CH$LINK: INCHIKEY BQYJATMQXGBDHF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004155; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016876.txt b/BAFG/MSBNK-BAFG-CSL23111016876.txt index c4acdd47a61..575d1905b8b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016876.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016876.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1COC(Cn2cncn2)(O1)c3ccc(Oc4ccc(Cl)cc4)cc3Cl CH$IUPAC: InChI=1S/C19H17Cl2N3O3/c1-13-9-25-19(27-13,10-24-12-22-11-23-24)17-7-6-16(8-18(17)21)26-15-4-2-14(20)3-5-15/h2-8,11-13H,9-10H2,1H3 CH$LINK: CAS 119446-68-3 CH$LINK: INCHIKEY BQYJATMQXGBDHF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004155; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016877.txt b/BAFG/MSBNK-BAFG-CSL23111016877.txt index 131c48dbd20..57202737dce 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016877.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016877.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1COC(Cn2cncn2)(O1)c3ccc(Oc4ccc(Cl)cc4)cc3Cl CH$IUPAC: InChI=1S/C19H17Cl2N3O3/c1-13-9-25-19(27-13,10-24-12-22-11-23-24)17-7-6-16(8-18(17)21)26-15-4-2-14(20)3-5-15/h2-8,11-13H,9-10H2,1H3 CH$LINK: CAS 119446-68-3 CH$LINK: INCHIKEY BQYJATMQXGBDHF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004155; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016878.txt b/BAFG/MSBNK-BAFG-CSL23111016878.txt index 22d006f3dc7..414dd818b83 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016878.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016878.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1COC(Cn2cncn2)(O1)c3ccc(Oc4ccc(Cl)cc4)cc3Cl CH$IUPAC: InChI=1S/C19H17Cl2N3O3/c1-13-9-25-19(27-13,10-24-12-22-11-23-24)17-7-6-16(8-18(17)21)26-15-4-2-14(20)3-5-15/h2-8,11-13H,9-10H2,1H3 CH$LINK: CAS 119446-68-3 CH$LINK: INCHIKEY BQYJATMQXGBDHF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004155; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016879.txt b/BAFG/MSBNK-BAFG-CSL23111016879.txt index 5196011e76f..fe37b8547c6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016879.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016879.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1COC(Cn2cncn2)(O1)c3ccc(Oc4ccc(Cl)cc4)cc3Cl CH$IUPAC: InChI=1S/C19H17Cl2N3O3/c1-13-9-25-19(27-13,10-24-12-22-11-23-24)17-7-6-16(8-18(17)21)26-15-4-2-14(20)3-5-15/h2-8,11-13H,9-10H2,1H3 CH$LINK: CAS 119446-68-3 CH$LINK: INCHIKEY BQYJATMQXGBDHF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004155; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016880.txt b/BAFG/MSBNK-BAFG-CSL23111016880.txt index f6f7ffe52ba..ac86a795cd8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016880.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016880.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1COC(Cn2cncn2)(O1)c3ccc(Oc4ccc(Cl)cc4)cc3Cl CH$IUPAC: InChI=1S/C19H17Cl2N3O3/c1-13-9-25-19(27-13,10-24-12-22-11-23-24)17-7-6-16(8-18(17)21)26-15-4-2-14(20)3-5-15/h2-8,11-13H,9-10H2,1H3 CH$LINK: CAS 119446-68-3 CH$LINK: INCHIKEY BQYJATMQXGBDHF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004155; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016881.txt b/BAFG/MSBNK-BAFG-CSL23111016881.txt index 4dd99b76bab..d9f52c3d4c9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016881.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016881.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1COC(Cn2cncn2)(O1)c3ccc(Oc4ccc(Cl)cc4)cc3Cl CH$IUPAC: InChI=1S/C19H17Cl2N3O3/c1-13-9-25-19(27-13,10-24-12-22-11-23-24)17-7-6-16(8-18(17)21)26-15-4-2-14(20)3-5-15/h2-8,11-13H,9-10H2,1H3 CH$LINK: CAS 119446-68-3 CH$LINK: INCHIKEY BQYJATMQXGBDHF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004155; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016882.txt b/BAFG/MSBNK-BAFG-CSL23111016882.txt index b7ce020145b..8eb198b6f89 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016882.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016882.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1COC(Cn2cncn2)(O1)c3ccc(Oc4ccc(Cl)cc4)cc3Cl CH$IUPAC: InChI=1S/C19H17Cl2N3O3/c1-13-9-25-19(27-13,10-24-12-22-11-23-24)17-7-6-16(8-18(17)21)26-15-4-2-14(20)3-5-15/h2-8,11-13H,9-10H2,1H3 CH$LINK: CAS 119446-68-3 CH$LINK: INCHIKEY BQYJATMQXGBDHF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004155; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016883.txt b/BAFG/MSBNK-BAFG-CSL23111016883.txt index a8c0e3a22ee..480148a05a7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016883.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016883.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1COC(Cn2cncn2)(O1)c3ccc(Oc4ccc(Cl)cc4)cc3Cl CH$IUPAC: InChI=1S/C19H17Cl2N3O3/c1-13-9-25-19(27-13,10-24-12-22-11-23-24)17-7-6-16(8-18(17)21)26-15-4-2-14(20)3-5-15/h2-8,11-13H,9-10H2,1H3 CH$LINK: CAS 119446-68-3 CH$LINK: INCHIKEY BQYJATMQXGBDHF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004155; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016884.txt b/BAFG/MSBNK-BAFG-CSL23111016884.txt index 52246b8793d..ec27bb07476 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016884.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016884.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1COC(Cn2cncn2)(O1)c3ccc(Oc4ccc(Cl)cc4)cc3Cl CH$IUPAC: InChI=1S/C19H17Cl2N3O3/c1-13-9-25-19(27-13,10-24-12-22-11-23-24)17-7-6-16(8-18(17)21)26-15-4-2-14(20)3-5-15/h2-8,11-13H,9-10H2,1H3 CH$LINK: CAS 119446-68-3 CH$LINK: INCHIKEY BQYJATMQXGBDHF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004155; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016885.txt b/BAFG/MSBNK-BAFG-CSL23111016885.txt index d562bf0845c..090601d764b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016885.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016885.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1COC(Cn2cncn2)(O1)c3ccc(Oc4ccc(Cl)cc4)cc3Cl CH$IUPAC: InChI=1S/C19H17Cl2N3O3/c1-13-9-25-19(27-13,10-24-12-22-11-23-24)17-7-6-16(8-18(17)21)26-15-4-2-14(20)3-5-15/h2-8,11-13H,9-10H2,1H3 CH$LINK: CAS 119446-68-3 CH$LINK: INCHIKEY BQYJATMQXGBDHF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004155; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016886.txt b/BAFG/MSBNK-BAFG-CSL23111016886.txt index e464befdfa4..acba8f83c7f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016886.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016886.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1COC(Cn2cncn2)(O1)c3ccc(Oc4ccc(Cl)cc4)cc3Cl CH$IUPAC: InChI=1S/C19H17Cl2N3O3/c1-13-9-25-19(27-13,10-24-12-22-11-23-24)17-7-6-16(8-18(17)21)26-15-4-2-14(20)3-5-15/h2-8,11-13H,9-10H2,1H3 CH$LINK: CAS 119446-68-3 CH$LINK: INCHIKEY BQYJATMQXGBDHF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004155; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016887.txt b/BAFG/MSBNK-BAFG-CSL23111016887.txt index 3597154ca01..7e7624d8c2f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016887.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016887.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1COC(Cn2cncn2)(O1)c3ccc(Oc4ccc(Cl)cc4)cc3Cl CH$IUPAC: InChI=1S/C19H17Cl2N3O3/c1-13-9-25-19(27-13,10-24-12-22-11-23-24)17-7-6-16(8-18(17)21)26-15-4-2-14(20)3-5-15/h2-8,11-13H,9-10H2,1H3 CH$LINK: CAS 119446-68-3 CH$LINK: INCHIKEY BQYJATMQXGBDHF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004155; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016888.txt b/BAFG/MSBNK-BAFG-CSL23111016888.txt index 8f6a8dc32c6..1794505dad2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016888.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016888.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1COC(Cn2cncn2)(O1)c3ccc(Oc4ccc(Cl)cc4)cc3Cl CH$IUPAC: InChI=1S/C19H17Cl2N3O3/c1-13-9-25-19(27-13,10-24-12-22-11-23-24)17-7-6-16(8-18(17)21)26-15-4-2-14(20)3-5-15/h2-8,11-13H,9-10H2,1H3 CH$LINK: CAS 119446-68-3 CH$LINK: INCHIKEY BQYJATMQXGBDHF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004155; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016889.txt b/BAFG/MSBNK-BAFG-CSL23111016889.txt index 3ad5614fd96..cdd118e38a0 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016889.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016889.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1COC(Cn2cncn2)(O1)c3ccc(Oc4ccc(Cl)cc4)cc3Cl CH$IUPAC: InChI=1S/C19H17Cl2N3O3/c1-13-9-25-19(27-13,10-24-12-22-11-23-24)17-7-6-16(8-18(17)21)26-15-4-2-14(20)3-5-15/h2-8,11-13H,9-10H2,1H3 CH$LINK: CAS 119446-68-3 CH$LINK: INCHIKEY BQYJATMQXGBDHF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004155; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016890.txt b/BAFG/MSBNK-BAFG-CSL23111016890.txt index bf99c99a49b..bcbf5bb510f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016890.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016890.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1COC(Cn2cncn2)(O1)c3ccc(Oc4ccc(Cl)cc4)cc3Cl CH$IUPAC: InChI=1S/C19H17Cl2N3O3/c1-13-9-25-19(27-13,10-24-12-22-11-23-24)17-7-6-16(8-18(17)21)26-15-4-2-14(20)3-5-15/h2-8,11-13H,9-10H2,1H3 CH$LINK: CAS 119446-68-3 CH$LINK: INCHIKEY BQYJATMQXGBDHF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004155; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016891.txt b/BAFG/MSBNK-BAFG-CSL23111016891.txt index f26f063baac..e018ebcc836 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016891.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016891.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(=CC=C1)C)N(C(C)C(=O)OC)C(=O)COC CH$IUPAC: InChI=1S/C15H21NO4/c1-10-7-6-8-11(2)14(10)16(13(17)9-19-4)12(3)15(18)20-5/h6-8,12H,9H2,1-5H3 CH$LINK: CAS 57837-19-1 CH$LINK: INCHIKEY ZQEIXNIJLIKNTD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016892.txt b/BAFG/MSBNK-BAFG-CSL23111016892.txt index dc50e346508..79894a7d7c7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016892.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016892.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(=CC=C1)C)N(C(C)C(=O)OC)C(=O)COC CH$IUPAC: InChI=1S/C15H21NO4/c1-10-7-6-8-11(2)14(10)16(13(17)9-19-4)12(3)15(18)20-5/h6-8,12H,9H2,1-5H3 CH$LINK: CAS 57837-19-1 CH$LINK: INCHIKEY ZQEIXNIJLIKNTD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016893.txt b/BAFG/MSBNK-BAFG-CSL23111016893.txt index ffd27ec8153..5adf147a06e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016893.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016893.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(=CC=C1)C)N(C(C)C(=O)OC)C(=O)COC CH$IUPAC: InChI=1S/C15H21NO4/c1-10-7-6-8-11(2)14(10)16(13(17)9-19-4)12(3)15(18)20-5/h6-8,12H,9H2,1-5H3 CH$LINK: CAS 57837-19-1 CH$LINK: INCHIKEY ZQEIXNIJLIKNTD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016894.txt b/BAFG/MSBNK-BAFG-CSL23111016894.txt index e0286356f77..48bea3220a9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016894.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016894.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(=CC=C1)C)N(C(C)C(=O)OC)C(=O)COC CH$IUPAC: InChI=1S/C15H21NO4/c1-10-7-6-8-11(2)14(10)16(13(17)9-19-4)12(3)15(18)20-5/h6-8,12H,9H2,1-5H3 CH$LINK: CAS 57837-19-1 CH$LINK: INCHIKEY ZQEIXNIJLIKNTD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016895.txt b/BAFG/MSBNK-BAFG-CSL23111016895.txt index 4d6f655c215..4fadc8959bb 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016895.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016895.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(=CC=C1)C)N(C(C)C(=O)OC)C(=O)COC CH$IUPAC: InChI=1S/C15H21NO4/c1-10-7-6-8-11(2)14(10)16(13(17)9-19-4)12(3)15(18)20-5/h6-8,12H,9H2,1-5H3 CH$LINK: CAS 57837-19-1 CH$LINK: INCHIKEY ZQEIXNIJLIKNTD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016896.txt b/BAFG/MSBNK-BAFG-CSL23111016896.txt index b21717bb2bd..de48e13690d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016896.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016896.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(=CC=C1)C)N(C(C)C(=O)OC)C(=O)COC CH$IUPAC: InChI=1S/C15H21NO4/c1-10-7-6-8-11(2)14(10)16(13(17)9-19-4)12(3)15(18)20-5/h6-8,12H,9H2,1-5H3 CH$LINK: CAS 57837-19-1 CH$LINK: INCHIKEY ZQEIXNIJLIKNTD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016897.txt b/BAFG/MSBNK-BAFG-CSL23111016897.txt index b204308ed27..b29afa8a523 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016897.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016897.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(=CC=C1)C)N(C(C)C(=O)OC)C(=O)COC CH$IUPAC: InChI=1S/C15H21NO4/c1-10-7-6-8-11(2)14(10)16(13(17)9-19-4)12(3)15(18)20-5/h6-8,12H,9H2,1-5H3 CH$LINK: CAS 57837-19-1 CH$LINK: INCHIKEY ZQEIXNIJLIKNTD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016898.txt b/BAFG/MSBNK-BAFG-CSL23111016898.txt index 04cbebd679f..2405660915e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016898.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016898.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(=CC=C1)C)N(C(C)C(=O)OC)C(=O)COC CH$IUPAC: InChI=1S/C15H21NO4/c1-10-7-6-8-11(2)14(10)16(13(17)9-19-4)12(3)15(18)20-5/h6-8,12H,9H2,1-5H3 CH$LINK: CAS 57837-19-1 CH$LINK: INCHIKEY ZQEIXNIJLIKNTD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016899.txt b/BAFG/MSBNK-BAFG-CSL23111016899.txt index 267c5ba7af0..85ed339778b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016899.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016899.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(=CC=C1)C)N(C(C)C(=O)OC)C(=O)COC CH$IUPAC: InChI=1S/C15H21NO4/c1-10-7-6-8-11(2)14(10)16(13(17)9-19-4)12(3)15(18)20-5/h6-8,12H,9H2,1-5H3 CH$LINK: CAS 57837-19-1 CH$LINK: INCHIKEY ZQEIXNIJLIKNTD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016900.txt b/BAFG/MSBNK-BAFG-CSL23111016900.txt index ed4837aa204..f29479ee6e1 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016900.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016900.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(=CC=C1)C)N(C(C)C(=O)OC)C(=O)COC CH$IUPAC: InChI=1S/C15H21NO4/c1-10-7-6-8-11(2)14(10)16(13(17)9-19-4)12(3)15(18)20-5/h6-8,12H,9H2,1-5H3 CH$LINK: CAS 57837-19-1 CH$LINK: INCHIKEY ZQEIXNIJLIKNTD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016901.txt b/BAFG/MSBNK-BAFG-CSL23111016901.txt index 82d3e67a74e..d3cbc1201b9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016901.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016901.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(=CC=C1)C)N(C(C)C(=O)OC)C(=O)COC CH$IUPAC: InChI=1S/C15H21NO4/c1-10-7-6-8-11(2)14(10)16(13(17)9-19-4)12(3)15(18)20-5/h6-8,12H,9H2,1-5H3 CH$LINK: CAS 57837-19-1 CH$LINK: INCHIKEY ZQEIXNIJLIKNTD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016902.txt b/BAFG/MSBNK-BAFG-CSL23111016902.txt index 1743c388e84..6db7523ee25 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016902.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016902.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(=CC=C1)C)N(C(C)C(=O)OC)C(=O)COC CH$IUPAC: InChI=1S/C15H21NO4/c1-10-7-6-8-11(2)14(10)16(13(17)9-19-4)12(3)15(18)20-5/h6-8,12H,9H2,1-5H3 CH$LINK: CAS 57837-19-1 CH$LINK: INCHIKEY ZQEIXNIJLIKNTD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016903.txt b/BAFG/MSBNK-BAFG-CSL23111016903.txt index c321f8dd4d9..06fad707def 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016903.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016903.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(=CC=C1)C)N(C(C)C(=O)OC)C(=O)COC CH$IUPAC: InChI=1S/C15H21NO4/c1-10-7-6-8-11(2)14(10)16(13(17)9-19-4)12(3)15(18)20-5/h6-8,12H,9H2,1-5H3 CH$LINK: CAS 57837-19-1 CH$LINK: INCHIKEY ZQEIXNIJLIKNTD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016904.txt b/BAFG/MSBNK-BAFG-CSL23111016904.txt index 47d7f7d4982..4d9865b7b85 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016904.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016904.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(=CC=C1)C)N(C(C)C(=O)OC)C(=O)COC CH$IUPAC: InChI=1S/C15H21NO4/c1-10-7-6-8-11(2)14(10)16(13(17)9-19-4)12(3)15(18)20-5/h6-8,12H,9H2,1-5H3 CH$LINK: CAS 57837-19-1 CH$LINK: INCHIKEY ZQEIXNIJLIKNTD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016905.txt b/BAFG/MSBNK-BAFG-CSL23111016905.txt index a7411ee3080..21051d8e4a4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016905.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016905.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(=CC=C1)C)N(C(C)C(=O)OC)C(=O)COC CH$IUPAC: InChI=1S/C15H21NO4/c1-10-7-6-8-11(2)14(10)16(13(17)9-19-4)12(3)15(18)20-5/h6-8,12H,9H2,1-5H3 CH$LINK: CAS 57837-19-1 CH$LINK: INCHIKEY ZQEIXNIJLIKNTD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016906.txt b/BAFG/MSBNK-BAFG-CSL23111016906.txt index 243322d7c75..67b4c6a5dff 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016906.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016906.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(=CC=C1)C)N(C(C)C(=O)OC)C(=O)COC CH$IUPAC: InChI=1S/C15H21NO4/c1-10-7-6-8-11(2)14(10)16(13(17)9-19-4)12(3)15(18)20-5/h6-8,12H,9H2,1-5H3 CH$LINK: CAS 57837-19-1 CH$LINK: INCHIKEY ZQEIXNIJLIKNTD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016907.txt b/BAFG/MSBNK-BAFG-CSL23111016907.txt index f3128599891..a310ee6589a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016907.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016907.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCC(Cn1cncn1)(C#N)c2ccc(Cl)cc2 CH$IUPAC: InChI=1S/C15H17ClN4/c1-2-3-8-15(9-17,10-20-12-18-11-19-20)13-4-6-14(16)7-5-13/h4-7,11-12H,2-3,8,10H2,1H3 CH$LINK: CAS 88671-89-0 CH$LINK: INCHIKEY HZJKXKUJVSEEFU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016908.txt b/BAFG/MSBNK-BAFG-CSL23111016908.txt index d4dd749fa21..ab43aa5b191 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016908.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016908.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCC(Cn1cncn1)(C#N)c2ccc(Cl)cc2 CH$IUPAC: InChI=1S/C15H17ClN4/c1-2-3-8-15(9-17,10-20-12-18-11-19-20)13-4-6-14(16)7-5-13/h4-7,11-12H,2-3,8,10H2,1H3 CH$LINK: CAS 88671-89-0 CH$LINK: INCHIKEY HZJKXKUJVSEEFU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016909.txt b/BAFG/MSBNK-BAFG-CSL23111016909.txt index 304eccef1c5..25fd78c56a5 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016909.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016909.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCC(Cn1cncn1)(C#N)c2ccc(Cl)cc2 CH$IUPAC: InChI=1S/C15H17ClN4/c1-2-3-8-15(9-17,10-20-12-18-11-19-20)13-4-6-14(16)7-5-13/h4-7,11-12H,2-3,8,10H2,1H3 CH$LINK: CAS 88671-89-0 CH$LINK: INCHIKEY HZJKXKUJVSEEFU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016910.txt b/BAFG/MSBNK-BAFG-CSL23111016910.txt index efc9aedc7a3..64154a3fb36 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016910.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016910.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCC(Cn1cncn1)(C#N)c2ccc(Cl)cc2 CH$IUPAC: InChI=1S/C15H17ClN4/c1-2-3-8-15(9-17,10-20-12-18-11-19-20)13-4-6-14(16)7-5-13/h4-7,11-12H,2-3,8,10H2,1H3 CH$LINK: CAS 88671-89-0 CH$LINK: INCHIKEY HZJKXKUJVSEEFU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016911.txt b/BAFG/MSBNK-BAFG-CSL23111016911.txt index 47e9ab8f0fd..0459a965370 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016911.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016911.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCC(Cn1cncn1)(C#N)c2ccc(Cl)cc2 CH$IUPAC: InChI=1S/C15H17ClN4/c1-2-3-8-15(9-17,10-20-12-18-11-19-20)13-4-6-14(16)7-5-13/h4-7,11-12H,2-3,8,10H2,1H3 CH$LINK: CAS 88671-89-0 CH$LINK: INCHIKEY HZJKXKUJVSEEFU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016912.txt b/BAFG/MSBNK-BAFG-CSL23111016912.txt index c740a596a10..ff3449bfd07 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016912.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016912.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCC(Cn1cncn1)(C#N)c2ccc(Cl)cc2 CH$IUPAC: InChI=1S/C15H17ClN4/c1-2-3-8-15(9-17,10-20-12-18-11-19-20)13-4-6-14(16)7-5-13/h4-7,11-12H,2-3,8,10H2,1H3 CH$LINK: CAS 88671-89-0 CH$LINK: INCHIKEY HZJKXKUJVSEEFU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016913.txt b/BAFG/MSBNK-BAFG-CSL23111016913.txt index 5071086b36b..42dffefad0b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016913.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016913.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCC(Cn1cncn1)(C#N)c2ccc(Cl)cc2 CH$IUPAC: InChI=1S/C15H17ClN4/c1-2-3-8-15(9-17,10-20-12-18-11-19-20)13-4-6-14(16)7-5-13/h4-7,11-12H,2-3,8,10H2,1H3 CH$LINK: CAS 88671-89-0 CH$LINK: INCHIKEY HZJKXKUJVSEEFU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016914.txt b/BAFG/MSBNK-BAFG-CSL23111016914.txt index aaaa3a8d42b..297ccecad95 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016914.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016914.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCC(Cn1cncn1)(C#N)c2ccc(Cl)cc2 CH$IUPAC: InChI=1S/C15H17ClN4/c1-2-3-8-15(9-17,10-20-12-18-11-19-20)13-4-6-14(16)7-5-13/h4-7,11-12H,2-3,8,10H2,1H3 CH$LINK: CAS 88671-89-0 CH$LINK: INCHIKEY HZJKXKUJVSEEFU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016915.txt b/BAFG/MSBNK-BAFG-CSL23111016915.txt index 077dd4c776d..1f08f171c4f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016915.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016915.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCC(Cn1cncn1)(C#N)c2ccc(Cl)cc2 CH$IUPAC: InChI=1S/C15H17ClN4/c1-2-3-8-15(9-17,10-20-12-18-11-19-20)13-4-6-14(16)7-5-13/h4-7,11-12H,2-3,8,10H2,1H3 CH$LINK: CAS 88671-89-0 CH$LINK: INCHIKEY HZJKXKUJVSEEFU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016916.txt b/BAFG/MSBNK-BAFG-CSL23111016916.txt index 426b2cd2bd8..848bed0acf8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016916.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016916.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCC(Cn1cncn1)(C#N)c2ccc(Cl)cc2 CH$IUPAC: InChI=1S/C15H17ClN4/c1-2-3-8-15(9-17,10-20-12-18-11-19-20)13-4-6-14(16)7-5-13/h4-7,11-12H,2-3,8,10H2,1H3 CH$LINK: CAS 88671-89-0 CH$LINK: INCHIKEY HZJKXKUJVSEEFU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016917.txt b/BAFG/MSBNK-BAFG-CSL23111016917.txt index 0cedea1504a..35213a119b8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016917.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016917.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCC(Cn1cncn1)(C#N)c2ccc(Cl)cc2 CH$IUPAC: InChI=1S/C15H17ClN4/c1-2-3-8-15(9-17,10-20-12-18-11-19-20)13-4-6-14(16)7-5-13/h4-7,11-12H,2-3,8,10H2,1H3 CH$LINK: CAS 88671-89-0 CH$LINK: INCHIKEY HZJKXKUJVSEEFU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016918.txt b/BAFG/MSBNK-BAFG-CSL23111016918.txt index 4b2d5759e43..26307ba3e78 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016918.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016918.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCC(Cn1cncn1)(C#N)c2ccc(Cl)cc2 CH$IUPAC: InChI=1S/C15H17ClN4/c1-2-3-8-15(9-17,10-20-12-18-11-19-20)13-4-6-14(16)7-5-13/h4-7,11-12H,2-3,8,10H2,1H3 CH$LINK: CAS 88671-89-0 CH$LINK: INCHIKEY HZJKXKUJVSEEFU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016919.txt b/BAFG/MSBNK-BAFG-CSL23111016919.txt index 57e7d4b5e17..0b97cb8e3c4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016919.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016919.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCC(Cn1cncn1)(C#N)c2ccc(Cl)cc2 CH$IUPAC: InChI=1S/C15H17ClN4/c1-2-3-8-15(9-17,10-20-12-18-11-19-20)13-4-6-14(16)7-5-13/h4-7,11-12H,2-3,8,10H2,1H3 CH$LINK: CAS 88671-89-0 CH$LINK: INCHIKEY HZJKXKUJVSEEFU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016920.txt b/BAFG/MSBNK-BAFG-CSL23111016920.txt index 8cb83f702d3..e5d90d2443d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016920.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016920.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCC(Cn1cncn1)(C#N)c2ccc(Cl)cc2 CH$IUPAC: InChI=1S/C15H17ClN4/c1-2-3-8-15(9-17,10-20-12-18-11-19-20)13-4-6-14(16)7-5-13/h4-7,11-12H,2-3,8,10H2,1H3 CH$LINK: CAS 88671-89-0 CH$LINK: INCHIKEY HZJKXKUJVSEEFU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016921.txt b/BAFG/MSBNK-BAFG-CSL23111016921.txt index b8401f76242..12fe500019c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016921.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016921.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCC(Cn1cncn1)(C#N)c2ccc(Cl)cc2 CH$IUPAC: InChI=1S/C15H17ClN4/c1-2-3-8-15(9-17,10-20-12-18-11-19-20)13-4-6-14(16)7-5-13/h4-7,11-12H,2-3,8,10H2,1H3 CH$LINK: CAS 88671-89-0 CH$LINK: INCHIKEY HZJKXKUJVSEEFU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016922.txt b/BAFG/MSBNK-BAFG-CSL23111016922.txt index 4aa0b4ca0a2..ddd2969e62e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016922.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016922.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCC(Cn1cncn1)(C#N)c2ccc(Cl)cc2 CH$IUPAC: InChI=1S/C15H17ClN4/c1-2-3-8-15(9-17,10-20-12-18-11-19-20)13-4-6-14(16)7-5-13/h4-7,11-12H,2-3,8,10H2,1H3 CH$LINK: CAS 88671-89-0 CH$LINK: INCHIKEY HZJKXKUJVSEEFU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016923.txt b/BAFG/MSBNK-BAFG-CSL23111016923.txt index d861638c477..53b3b5866be 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016923.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016923.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)NC1=CC=C(C=C1)C(=O)O CH$IUPAC: InChI=1S/C9H9NO3/c1-6(11)10-8-4-2-7(3-5-8)9(12)13/h2-5H,1H3,(H,10,11)(H,12,13) CH$LINK: CAS 556-08-1 CH$LINK: INCHIKEY QCXJEYYXVJIFCE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016924.txt b/BAFG/MSBNK-BAFG-CSL23111016924.txt index f7f04d50857..d9d376fe55f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016924.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016924.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)NC1=CC=C(C=C1)C(=O)O CH$IUPAC: InChI=1S/C9H9NO3/c1-6(11)10-8-4-2-7(3-5-8)9(12)13/h2-5H,1H3,(H,10,11)(H,12,13) CH$LINK: CAS 556-08-1 CH$LINK: INCHIKEY QCXJEYYXVJIFCE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016925.txt b/BAFG/MSBNK-BAFG-CSL23111016925.txt index 0b523b38b87..dfabab9ce6b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016925.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016925.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)NC1=CC=C(C=C1)C(=O)O CH$IUPAC: InChI=1S/C9H9NO3/c1-6(11)10-8-4-2-7(3-5-8)9(12)13/h2-5H,1H3,(H,10,11)(H,12,13) CH$LINK: CAS 556-08-1 CH$LINK: INCHIKEY QCXJEYYXVJIFCE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016926.txt b/BAFG/MSBNK-BAFG-CSL23111016926.txt index 29fbd446157..c1cf6483516 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016926.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016926.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)NC1=CC=C(C=C1)C(=O)O CH$IUPAC: InChI=1S/C9H9NO3/c1-6(11)10-8-4-2-7(3-5-8)9(12)13/h2-5H,1H3,(H,10,11)(H,12,13) CH$LINK: CAS 556-08-1 CH$LINK: INCHIKEY QCXJEYYXVJIFCE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016927.txt b/BAFG/MSBNK-BAFG-CSL23111016927.txt index 4d40106e5aa..9f0350610ee 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016927.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016927.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)NC1=CC=C(C=C1)C(=O)O CH$IUPAC: InChI=1S/C9H9NO3/c1-6(11)10-8-4-2-7(3-5-8)9(12)13/h2-5H,1H3,(H,10,11)(H,12,13) CH$LINK: CAS 556-08-1 CH$LINK: INCHIKEY QCXJEYYXVJIFCE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016928.txt b/BAFG/MSBNK-BAFG-CSL23111016928.txt index 8eaccfc433f..ddf801bb57f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016928.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016928.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)NC1=CC=C(C=C1)C(=O)O CH$IUPAC: InChI=1S/C9H9NO3/c1-6(11)10-8-4-2-7(3-5-8)9(12)13/h2-5H,1H3,(H,10,11)(H,12,13) CH$LINK: CAS 556-08-1 CH$LINK: INCHIKEY QCXJEYYXVJIFCE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016929.txt b/BAFG/MSBNK-BAFG-CSL23111016929.txt index 20db3c82630..5ead44b156b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016929.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016929.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)NC1=CC=C(C=C1)C(=O)O CH$IUPAC: InChI=1S/C9H9NO3/c1-6(11)10-8-4-2-7(3-5-8)9(12)13/h2-5H,1H3,(H,10,11)(H,12,13) CH$LINK: CAS 556-08-1 CH$LINK: INCHIKEY QCXJEYYXVJIFCE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016930.txt b/BAFG/MSBNK-BAFG-CSL23111016930.txt index 9264c896b07..055170ffdaa 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016930.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016930.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)NC1=CC=C(C=C1)C(=O)O CH$IUPAC: InChI=1S/C9H9NO3/c1-6(11)10-8-4-2-7(3-5-8)9(12)13/h2-5H,1H3,(H,10,11)(H,12,13) CH$LINK: CAS 556-08-1 CH$LINK: INCHIKEY QCXJEYYXVJIFCE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016931.txt b/BAFG/MSBNK-BAFG-CSL23111016931.txt index 66482e5ed2f..d18edb2a357 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016931.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016931.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)NC1=CC=C(C=C1)C(=O)O CH$IUPAC: InChI=1S/C9H9NO3/c1-6(11)10-8-4-2-7(3-5-8)9(12)13/h2-5H,1H3,(H,10,11)(H,12,13) CH$LINK: CAS 556-08-1 CH$LINK: INCHIKEY QCXJEYYXVJIFCE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016932.txt b/BAFG/MSBNK-BAFG-CSL23111016932.txt index ab93c3ab95d..ecc497703c9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016932.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016932.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)NC1=CC=C(C=C1)C(=O)O CH$IUPAC: InChI=1S/C9H9NO3/c1-6(11)10-8-4-2-7(3-5-8)9(12)13/h2-5H,1H3,(H,10,11)(H,12,13) CH$LINK: CAS 556-08-1 CH$LINK: INCHIKEY QCXJEYYXVJIFCE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016933.txt b/BAFG/MSBNK-BAFG-CSL23111016933.txt index 147618b7ed1..766ab28c15f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016933.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016933.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)NC1=CC=C(C=C1)C(=O)O CH$IUPAC: InChI=1S/C9H9NO3/c1-6(11)10-8-4-2-7(3-5-8)9(12)13/h2-5H,1H3,(H,10,11)(H,12,13) CH$LINK: CAS 556-08-1 CH$LINK: INCHIKEY QCXJEYYXVJIFCE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016934.txt b/BAFG/MSBNK-BAFG-CSL23111016934.txt index cc0b87446a0..8f750b4eec9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016934.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016934.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)NC1=CC=C(C=C1)C(=O)O CH$IUPAC: InChI=1S/C9H9NO3/c1-6(11)10-8-4-2-7(3-5-8)9(12)13/h2-5H,1H3,(H,10,11)(H,12,13) CH$LINK: CAS 556-08-1 CH$LINK: INCHIKEY QCXJEYYXVJIFCE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016935.txt b/BAFG/MSBNK-BAFG-CSL23111016935.txt index 28f9b55e2a6..2e57bbffac0 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016935.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016935.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)NC1=CC=C(C=C1)C(=O)O CH$IUPAC: InChI=1S/C9H9NO3/c1-6(11)10-8-4-2-7(3-5-8)9(12)13/h2-5H,1H3,(H,10,11)(H,12,13) CH$LINK: CAS 556-08-1 CH$LINK: INCHIKEY QCXJEYYXVJIFCE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016936.txt b/BAFG/MSBNK-BAFG-CSL23111016936.txt index 94209b3fb58..411e4d72523 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016936.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016936.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)NC1=CC=C(C=C1)C(=O)O CH$IUPAC: InChI=1S/C9H9NO3/c1-6(11)10-8-4-2-7(3-5-8)9(12)13/h2-5H,1H3,(H,10,11)(H,12,13) CH$LINK: CAS 556-08-1 CH$LINK: INCHIKEY QCXJEYYXVJIFCE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016937.txt b/BAFG/MSBNK-BAFG-CSL23111016937.txt index 711c0bb2e0f..a283ede683f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016937.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016937.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)NC1=CC=C(C=C1)C(=O)O CH$IUPAC: InChI=1S/C9H9NO3/c1-6(11)10-8-4-2-7(3-5-8)9(12)13/h2-5H,1H3,(H,10,11)(H,12,13) CH$LINK: CAS 556-08-1 CH$LINK: INCHIKEY QCXJEYYXVJIFCE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016938.txt b/BAFG/MSBNK-BAFG-CSL23111016938.txt index a4fcdae0597..baa37fe4363 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016938.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016938.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)NC1=CC=C(C=C1)C(=O)O CH$IUPAC: InChI=1S/C9H9NO3/c1-6(11)10-8-4-2-7(3-5-8)9(12)13/h2-5H,1H3,(H,10,11)(H,12,13) CH$LINK: CAS 556-08-1 CH$LINK: INCHIKEY QCXJEYYXVJIFCE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016939.txt b/BAFG/MSBNK-BAFG-CSL23111016939.txt index 316c42dab24..8212e8f16ac 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016939.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016939.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(CCC(C1(CN2C=NC=N2)O)CC3=CC=C(C=C3)Cl)C CH$IUPAC: InChI=1S/C17H22ClN3O/c1-16(2)8-7-14(9-13-3-5-15(18)6-4-13)17(16,22)10-21-12-19-11-20-21/h3-6,11-12,14,22H,7-10H2,1-2H3 CH$LINK: CAS 125116-23-6 CH$LINK: INCHIKEY XWPZUHJBOLQNMN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001549; Organic compounds; Lipids and lipid-like molecules; Prenol lipids; Monoterpenoids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016940.txt b/BAFG/MSBNK-BAFG-CSL23111016940.txt index 29b6e7b5841..fe6edfb8aa7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016940.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016940.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(CCC(C1(CN2C=NC=N2)O)CC3=CC=C(C=C3)Cl)C CH$IUPAC: InChI=1S/C17H22ClN3O/c1-16(2)8-7-14(9-13-3-5-15(18)6-4-13)17(16,22)10-21-12-19-11-20-21/h3-6,11-12,14,22H,7-10H2,1-2H3 CH$LINK: CAS 125116-23-6 CH$LINK: INCHIKEY XWPZUHJBOLQNMN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001549; Organic compounds; Lipids and lipid-like molecules; Prenol lipids; Monoterpenoids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016941.txt b/BAFG/MSBNK-BAFG-CSL23111016941.txt index dbd2bd2e2c5..38465fab49b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016941.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016941.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(CCC(C1(CN2C=NC=N2)O)CC3=CC=C(C=C3)Cl)C CH$IUPAC: InChI=1S/C17H22ClN3O/c1-16(2)8-7-14(9-13-3-5-15(18)6-4-13)17(16,22)10-21-12-19-11-20-21/h3-6,11-12,14,22H,7-10H2,1-2H3 CH$LINK: CAS 125116-23-6 CH$LINK: INCHIKEY XWPZUHJBOLQNMN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001549; Organic compounds; Lipids and lipid-like molecules; Prenol lipids; Monoterpenoids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016942.txt b/BAFG/MSBNK-BAFG-CSL23111016942.txt index d0ac5c04537..f61e2e9f76a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016942.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016942.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(CCC(C1(CN2C=NC=N2)O)CC3=CC=C(C=C3)Cl)C CH$IUPAC: InChI=1S/C17H22ClN3O/c1-16(2)8-7-14(9-13-3-5-15(18)6-4-13)17(16,22)10-21-12-19-11-20-21/h3-6,11-12,14,22H,7-10H2,1-2H3 CH$LINK: CAS 125116-23-6 CH$LINK: INCHIKEY XWPZUHJBOLQNMN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001549; Organic compounds; Lipids and lipid-like molecules; Prenol lipids; Monoterpenoids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016943.txt b/BAFG/MSBNK-BAFG-CSL23111016943.txt index 683da6a2057..9e5579c1dc8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016943.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016943.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(CCC(C1(CN2C=NC=N2)O)CC3=CC=C(C=C3)Cl)C CH$IUPAC: InChI=1S/C17H22ClN3O/c1-16(2)8-7-14(9-13-3-5-15(18)6-4-13)17(16,22)10-21-12-19-11-20-21/h3-6,11-12,14,22H,7-10H2,1-2H3 CH$LINK: CAS 125116-23-6 CH$LINK: INCHIKEY XWPZUHJBOLQNMN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001549; Organic compounds; Lipids and lipid-like molecules; Prenol lipids; Monoterpenoids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016944.txt b/BAFG/MSBNK-BAFG-CSL23111016944.txt index 2415cbc493e..499eb06ce59 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016944.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016944.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(CCC(C1(CN2C=NC=N2)O)CC3=CC=C(C=C3)Cl)C CH$IUPAC: InChI=1S/C17H22ClN3O/c1-16(2)8-7-14(9-13-3-5-15(18)6-4-13)17(16,22)10-21-12-19-11-20-21/h3-6,11-12,14,22H,7-10H2,1-2H3 CH$LINK: CAS 125116-23-6 CH$LINK: INCHIKEY XWPZUHJBOLQNMN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001549; Organic compounds; Lipids and lipid-like molecules; Prenol lipids; Monoterpenoids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016945.txt b/BAFG/MSBNK-BAFG-CSL23111016945.txt index a7217b4987a..4c03a747fb3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016945.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016945.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(CCC(C1(CN2C=NC=N2)O)CC3=CC=C(C=C3)Cl)C CH$IUPAC: InChI=1S/C17H22ClN3O/c1-16(2)8-7-14(9-13-3-5-15(18)6-4-13)17(16,22)10-21-12-19-11-20-21/h3-6,11-12,14,22H,7-10H2,1-2H3 CH$LINK: CAS 125116-23-6 CH$LINK: INCHIKEY XWPZUHJBOLQNMN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001549; Organic compounds; Lipids and lipid-like molecules; Prenol lipids; Monoterpenoids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016946.txt b/BAFG/MSBNK-BAFG-CSL23111016946.txt index a623c068585..3e9a9f90e53 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016946.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016946.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(CCC(C1(CN2C=NC=N2)O)CC3=CC=C(C=C3)Cl)C CH$IUPAC: InChI=1S/C17H22ClN3O/c1-16(2)8-7-14(9-13-3-5-15(18)6-4-13)17(16,22)10-21-12-19-11-20-21/h3-6,11-12,14,22H,7-10H2,1-2H3 CH$LINK: CAS 125116-23-6 CH$LINK: INCHIKEY XWPZUHJBOLQNMN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001549; Organic compounds; Lipids and lipid-like molecules; Prenol lipids; Monoterpenoids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016947.txt b/BAFG/MSBNK-BAFG-CSL23111016947.txt index af56bf6c873..eef5af1f0b8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016947.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016947.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(CCC(C1(CN2C=NC=N2)O)CC3=CC=C(C=C3)Cl)C CH$IUPAC: InChI=1S/C17H22ClN3O/c1-16(2)8-7-14(9-13-3-5-15(18)6-4-13)17(16,22)10-21-12-19-11-20-21/h3-6,11-12,14,22H,7-10H2,1-2H3 CH$LINK: CAS 125116-23-6 CH$LINK: INCHIKEY XWPZUHJBOLQNMN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001549; Organic compounds; Lipids and lipid-like molecules; Prenol lipids; Monoterpenoids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016948.txt b/BAFG/MSBNK-BAFG-CSL23111016948.txt index c9993e54776..8bb7159b49d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016948.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016948.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(CCC(C1(CN2C=NC=N2)O)CC3=CC=C(C=C3)Cl)C CH$IUPAC: InChI=1S/C17H22ClN3O/c1-16(2)8-7-14(9-13-3-5-15(18)6-4-13)17(16,22)10-21-12-19-11-20-21/h3-6,11-12,14,22H,7-10H2,1-2H3 CH$LINK: CAS 125116-23-6 CH$LINK: INCHIKEY XWPZUHJBOLQNMN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001549; Organic compounds; Lipids and lipid-like molecules; Prenol lipids; Monoterpenoids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016949.txt b/BAFG/MSBNK-BAFG-CSL23111016949.txt index 04b2de35668..964b038b17d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016949.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016949.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(CCC(C1(CN2C=NC=N2)O)CC3=CC=C(C=C3)Cl)C CH$IUPAC: InChI=1S/C17H22ClN3O/c1-16(2)8-7-14(9-13-3-5-15(18)6-4-13)17(16,22)10-21-12-19-11-20-21/h3-6,11-12,14,22H,7-10H2,1-2H3 CH$LINK: CAS 125116-23-6 CH$LINK: INCHIKEY XWPZUHJBOLQNMN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001549; Organic compounds; Lipids and lipid-like molecules; Prenol lipids; Monoterpenoids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016950.txt b/BAFG/MSBNK-BAFG-CSL23111016950.txt index 925785a4a36..ee5e81b3703 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016950.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016950.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(CCC(C1(CN2C=NC=N2)O)CC3=CC=C(C=C3)Cl)C CH$IUPAC: InChI=1S/C17H22ClN3O/c1-16(2)8-7-14(9-13-3-5-15(18)6-4-13)17(16,22)10-21-12-19-11-20-21/h3-6,11-12,14,22H,7-10H2,1-2H3 CH$LINK: CAS 125116-23-6 CH$LINK: INCHIKEY XWPZUHJBOLQNMN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001549; Organic compounds; Lipids and lipid-like molecules; Prenol lipids; Monoterpenoids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016951.txt b/BAFG/MSBNK-BAFG-CSL23111016951.txt index a034c1fdef1..986da854d01 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016951.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016951.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(CCC(C1(CN2C=NC=N2)O)CC3=CC=C(C=C3)Cl)C CH$IUPAC: InChI=1S/C17H22ClN3O/c1-16(2)8-7-14(9-13-3-5-15(18)6-4-13)17(16,22)10-21-12-19-11-20-21/h3-6,11-12,14,22H,7-10H2,1-2H3 CH$LINK: CAS 125116-23-6 CH$LINK: INCHIKEY XWPZUHJBOLQNMN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001549; Organic compounds; Lipids and lipid-like molecules; Prenol lipids; Monoterpenoids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016952.txt b/BAFG/MSBNK-BAFG-CSL23111016952.txt index 8c67331fd56..72249a18c3a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016952.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016952.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(CCC(C1(CN2C=NC=N2)O)CC3=CC=C(C=C3)Cl)C CH$IUPAC: InChI=1S/C17H22ClN3O/c1-16(2)8-7-14(9-13-3-5-15(18)6-4-13)17(16,22)10-21-12-19-11-20-21/h3-6,11-12,14,22H,7-10H2,1-2H3 CH$LINK: CAS 125116-23-6 CH$LINK: INCHIKEY XWPZUHJBOLQNMN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001549; Organic compounds; Lipids and lipid-like molecules; Prenol lipids; Monoterpenoids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016953.txt b/BAFG/MSBNK-BAFG-CSL23111016953.txt index 8a529531301..70082e322f7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016953.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016953.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(CCC(C1(CN2C=NC=N2)O)CC3=CC=C(C=C3)Cl)C CH$IUPAC: InChI=1S/C17H22ClN3O/c1-16(2)8-7-14(9-13-3-5-15(18)6-4-13)17(16,22)10-21-12-19-11-20-21/h3-6,11-12,14,22H,7-10H2,1-2H3 CH$LINK: CAS 125116-23-6 CH$LINK: INCHIKEY XWPZUHJBOLQNMN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001549; Organic compounds; Lipids and lipid-like molecules; Prenol lipids; Monoterpenoids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016954.txt b/BAFG/MSBNK-BAFG-CSL23111016954.txt index 0c04752ebee..04f5c53c91c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016954.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016954.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(CCC(C1(CN2C=NC=N2)O)CC3=CC=C(C=C3)Cl)C CH$IUPAC: InChI=1S/C17H22ClN3O/c1-16(2)8-7-14(9-13-3-5-15(18)6-4-13)17(16,22)10-21-12-19-11-20-21/h3-6,11-12,14,22H,7-10H2,1-2H3 CH$LINK: CAS 125116-23-6 CH$LINK: INCHIKEY XWPZUHJBOLQNMN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001549; Organic compounds; Lipids and lipid-like molecules; Prenol lipids; Monoterpenoids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016955.txt b/BAFG/MSBNK-BAFG-CSL23111016955.txt index 6751d41e666..a337ac50c52 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016955.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016955.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C(=C1)C2=CC=C(C=C2)Cl)NC(=O)C3=C(N=CC=C3)Cl CH$IUPAC: InChI=1S/C18H12Cl2N2O/c19-13-9-7-12(8-10-13)14-4-1-2-6-16(14)22-18(23)15-5-3-11-21-17(15)20/h1-11H,(H,22,23) CH$LINK: CAS 188425-85-6 CH$LINK: INCHIKEY WYEMLYFITZORAB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016956.txt b/BAFG/MSBNK-BAFG-CSL23111016956.txt index f2a8e7d9d29..ea6c7cc0ea2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016956.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016956.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C(=C1)C2=CC=C(C=C2)Cl)NC(=O)C3=C(N=CC=C3)Cl CH$IUPAC: InChI=1S/C18H12Cl2N2O/c19-13-9-7-12(8-10-13)14-4-1-2-6-16(14)22-18(23)15-5-3-11-21-17(15)20/h1-11H,(H,22,23) CH$LINK: CAS 188425-85-6 CH$LINK: INCHIKEY WYEMLYFITZORAB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016957.txt b/BAFG/MSBNK-BAFG-CSL23111016957.txt index 321090a1197..93ea51f7062 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016957.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016957.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C(=C1)C2=CC=C(C=C2)Cl)NC(=O)C3=C(N=CC=C3)Cl CH$IUPAC: InChI=1S/C18H12Cl2N2O/c19-13-9-7-12(8-10-13)14-4-1-2-6-16(14)22-18(23)15-5-3-11-21-17(15)20/h1-11H,(H,22,23) CH$LINK: CAS 188425-85-6 CH$LINK: INCHIKEY WYEMLYFITZORAB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016958.txt b/BAFG/MSBNK-BAFG-CSL23111016958.txt index b71c893c56a..4cb03f677b6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016958.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016958.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C(=C1)C2=CC=C(C=C2)Cl)NC(=O)C3=C(N=CC=C3)Cl CH$IUPAC: InChI=1S/C18H12Cl2N2O/c19-13-9-7-12(8-10-13)14-4-1-2-6-16(14)22-18(23)15-5-3-11-21-17(15)20/h1-11H,(H,22,23) CH$LINK: CAS 188425-85-6 CH$LINK: INCHIKEY WYEMLYFITZORAB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016959.txt b/BAFG/MSBNK-BAFG-CSL23111016959.txt index 95d544da051..bc978a792bb 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016959.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016959.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C(=C1)C2=CC=C(C=C2)Cl)NC(=O)C3=C(N=CC=C3)Cl CH$IUPAC: InChI=1S/C18H12Cl2N2O/c19-13-9-7-12(8-10-13)14-4-1-2-6-16(14)22-18(23)15-5-3-11-21-17(15)20/h1-11H,(H,22,23) CH$LINK: CAS 188425-85-6 CH$LINK: INCHIKEY WYEMLYFITZORAB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016960.txt b/BAFG/MSBNK-BAFG-CSL23111016960.txt index 352f7cd265e..51c490cb99f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016960.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016960.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C(=C1)C2=CC=C(C=C2)Cl)NC(=O)C3=C(N=CC=C3)Cl CH$IUPAC: InChI=1S/C18H12Cl2N2O/c19-13-9-7-12(8-10-13)14-4-1-2-6-16(14)22-18(23)15-5-3-11-21-17(15)20/h1-11H,(H,22,23) CH$LINK: CAS 188425-85-6 CH$LINK: INCHIKEY WYEMLYFITZORAB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016961.txt b/BAFG/MSBNK-BAFG-CSL23111016961.txt index a156aebf380..473b1b5a330 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016961.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016961.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C(=C1)C2=CC=C(C=C2)Cl)NC(=O)C3=C(N=CC=C3)Cl CH$IUPAC: InChI=1S/C18H12Cl2N2O/c19-13-9-7-12(8-10-13)14-4-1-2-6-16(14)22-18(23)15-5-3-11-21-17(15)20/h1-11H,(H,22,23) CH$LINK: CAS 188425-85-6 CH$LINK: INCHIKEY WYEMLYFITZORAB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016962.txt b/BAFG/MSBNK-BAFG-CSL23111016962.txt index a5e076485f6..5c5242904d9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016962.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016962.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C(=C1)C2=CC=C(C=C2)Cl)NC(=O)C3=C(N=CC=C3)Cl CH$IUPAC: InChI=1S/C18H12Cl2N2O/c19-13-9-7-12(8-10-13)14-4-1-2-6-16(14)22-18(23)15-5-3-11-21-17(15)20/h1-11H,(H,22,23) CH$LINK: CAS 188425-85-6 CH$LINK: INCHIKEY WYEMLYFITZORAB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016963.txt b/BAFG/MSBNK-BAFG-CSL23111016963.txt index 01d4794da0e..25a444a7e38 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016963.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016963.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C(=C1)C2=CC=C(C=C2)Cl)NC(=O)C3=C(N=CC=C3)Cl CH$IUPAC: InChI=1S/C18H12Cl2N2O/c19-13-9-7-12(8-10-13)14-4-1-2-6-16(14)22-18(23)15-5-3-11-21-17(15)20/h1-11H,(H,22,23) CH$LINK: CAS 188425-85-6 CH$LINK: INCHIKEY WYEMLYFITZORAB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016964.txt b/BAFG/MSBNK-BAFG-CSL23111016964.txt index 437b2daa6fe..fe179385bde 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016964.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016964.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C(=C1)C2=CC=C(C=C2)Cl)NC(=O)C3=C(N=CC=C3)Cl CH$IUPAC: InChI=1S/C18H12Cl2N2O/c19-13-9-7-12(8-10-13)14-4-1-2-6-16(14)22-18(23)15-5-3-11-21-17(15)20/h1-11H,(H,22,23) CH$LINK: CAS 188425-85-6 CH$LINK: INCHIKEY WYEMLYFITZORAB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016965.txt b/BAFG/MSBNK-BAFG-CSL23111016965.txt index dff4383178a..ac5e91e004a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016965.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016965.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C(=C1)C2=CC=C(C=C2)Cl)NC(=O)C3=C(N=CC=C3)Cl CH$IUPAC: InChI=1S/C18H12Cl2N2O/c19-13-9-7-12(8-10-13)14-4-1-2-6-16(14)22-18(23)15-5-3-11-21-17(15)20/h1-11H,(H,22,23) CH$LINK: CAS 188425-85-6 CH$LINK: INCHIKEY WYEMLYFITZORAB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016966.txt b/BAFG/MSBNK-BAFG-CSL23111016966.txt index 248adc4f75f..6583de05807 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016966.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016966.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C(=C1)C2=CC=C(C=C2)Cl)NC(=O)C3=C(N=CC=C3)Cl CH$IUPAC: InChI=1S/C18H12Cl2N2O/c19-13-9-7-12(8-10-13)14-4-1-2-6-16(14)22-18(23)15-5-3-11-21-17(15)20/h1-11H,(H,22,23) CH$LINK: CAS 188425-85-6 CH$LINK: INCHIKEY WYEMLYFITZORAB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016967.txt b/BAFG/MSBNK-BAFG-CSL23111016967.txt index 827b3dc1a46..e6e323d5dab 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016967.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016967.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C(=C1)C2=CC=C(C=C2)Cl)NC(=O)C3=C(N=CC=C3)Cl CH$IUPAC: InChI=1S/C18H12Cl2N2O/c19-13-9-7-12(8-10-13)14-4-1-2-6-16(14)22-18(23)15-5-3-11-21-17(15)20/h1-11H,(H,22,23) CH$LINK: CAS 188425-85-6 CH$LINK: INCHIKEY WYEMLYFITZORAB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016968.txt b/BAFG/MSBNK-BAFG-CSL23111016968.txt index 376b7a35fb3..09066adaa1a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016968.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016968.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C(=C1)C2=CC=C(C=C2)Cl)NC(=O)C3=C(N=CC=C3)Cl CH$IUPAC: InChI=1S/C18H12Cl2N2O/c19-13-9-7-12(8-10-13)14-4-1-2-6-16(14)22-18(23)15-5-3-11-21-17(15)20/h1-11H,(H,22,23) CH$LINK: CAS 188425-85-6 CH$LINK: INCHIKEY WYEMLYFITZORAB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016969.txt b/BAFG/MSBNK-BAFG-CSL23111016969.txt index f86156e98d3..71d669eba46 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016969.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016969.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C(=C1)C2=CC=C(C=C2)Cl)NC(=O)C3=C(N=CC=C3)Cl CH$IUPAC: InChI=1S/C18H12Cl2N2O/c19-13-9-7-12(8-10-13)14-4-1-2-6-16(14)22-18(23)15-5-3-11-21-17(15)20/h1-11H,(H,22,23) CH$LINK: CAS 188425-85-6 CH$LINK: INCHIKEY WYEMLYFITZORAB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016970.txt b/BAFG/MSBNK-BAFG-CSL23111016970.txt index 994585367cf..c2e6a857072 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016970.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016970.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C(=C1)C2=CC=C(C=C2)Cl)NC(=O)C3=C(N=CC=C3)Cl CH$IUPAC: InChI=1S/C18H12Cl2N2O/c19-13-9-7-12(8-10-13)14-4-1-2-6-16(14)22-18(23)15-5-3-11-21-17(15)20/h1-11H,(H,22,23) CH$LINK: CAS 188425-85-6 CH$LINK: INCHIKEY WYEMLYFITZORAB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016971.txt b/BAFG/MSBNK-BAFG-CSL23111016971.txt index cfb916f549c..883d4c57607 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016971.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016971.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(SC=N1)CCO CH$IUPAC: InChI=1S/C6H9NOS/c1-5-6(2-3-8)9-4-7-5/h4,8H,2-3H2,1H3 CH$LINK: CAS 137-00-8 CH$LINK: INCHIKEY BKAWJIRCKVUVED-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000095; Organic compounds; Organoheterocyclic compounds; Azoles; Thiazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016972.txt b/BAFG/MSBNK-BAFG-CSL23111016972.txt index d33dbb793b0..8669a386b01 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016972.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016972.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(SC=N1)CCO CH$IUPAC: InChI=1S/C6H9NOS/c1-5-6(2-3-8)9-4-7-5/h4,8H,2-3H2,1H3 CH$LINK: CAS 137-00-8 CH$LINK: INCHIKEY BKAWJIRCKVUVED-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000095; Organic compounds; Organoheterocyclic compounds; Azoles; Thiazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016973.txt b/BAFG/MSBNK-BAFG-CSL23111016973.txt index 183379039ee..2dd11967336 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016973.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016973.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(SC=N1)CCO CH$IUPAC: InChI=1S/C6H9NOS/c1-5-6(2-3-8)9-4-7-5/h4,8H,2-3H2,1H3 CH$LINK: CAS 137-00-8 CH$LINK: INCHIKEY BKAWJIRCKVUVED-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000095; Organic compounds; Organoheterocyclic compounds; Azoles; Thiazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016974.txt b/BAFG/MSBNK-BAFG-CSL23111016974.txt index b996cecfae8..87aa5f77d29 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016974.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016974.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(SC=N1)CCO CH$IUPAC: InChI=1S/C6H9NOS/c1-5-6(2-3-8)9-4-7-5/h4,8H,2-3H2,1H3 CH$LINK: CAS 137-00-8 CH$LINK: INCHIKEY BKAWJIRCKVUVED-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000095; Organic compounds; Organoheterocyclic compounds; Azoles; Thiazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016975.txt b/BAFG/MSBNK-BAFG-CSL23111016975.txt index 0a6d66f0561..75d690cb9e2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016975.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016975.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(SC=N1)CCO CH$IUPAC: InChI=1S/C6H9NOS/c1-5-6(2-3-8)9-4-7-5/h4,8H,2-3H2,1H3 CH$LINK: CAS 137-00-8 CH$LINK: INCHIKEY BKAWJIRCKVUVED-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000095; Organic compounds; Organoheterocyclic compounds; Azoles; Thiazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016976.txt b/BAFG/MSBNK-BAFG-CSL23111016976.txt index 4e52f3ebc2e..cb2c16b11f4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016976.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016976.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(SC=N1)CCO CH$IUPAC: InChI=1S/C6H9NOS/c1-5-6(2-3-8)9-4-7-5/h4,8H,2-3H2,1H3 CH$LINK: CAS 137-00-8 CH$LINK: INCHIKEY BKAWJIRCKVUVED-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000095; Organic compounds; Organoheterocyclic compounds; Azoles; Thiazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016977.txt b/BAFG/MSBNK-BAFG-CSL23111016977.txt index 41b762dc289..2c325cb024f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016977.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016977.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(SC=N1)CCO CH$IUPAC: InChI=1S/C6H9NOS/c1-5-6(2-3-8)9-4-7-5/h4,8H,2-3H2,1H3 CH$LINK: CAS 137-00-8 CH$LINK: INCHIKEY BKAWJIRCKVUVED-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000095; Organic compounds; Organoheterocyclic compounds; Azoles; Thiazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016978.txt b/BAFG/MSBNK-BAFG-CSL23111016978.txt index 872d78c9e73..882ae44c15b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016978.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016978.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(SC=N1)CCO CH$IUPAC: InChI=1S/C6H9NOS/c1-5-6(2-3-8)9-4-7-5/h4,8H,2-3H2,1H3 CH$LINK: CAS 137-00-8 CH$LINK: INCHIKEY BKAWJIRCKVUVED-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000095; Organic compounds; Organoheterocyclic compounds; Azoles; Thiazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016979.txt b/BAFG/MSBNK-BAFG-CSL23111016979.txt index b13704508a3..0074f3c3ae4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016979.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016979.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(SC=N1)CCO CH$IUPAC: InChI=1S/C6H9NOS/c1-5-6(2-3-8)9-4-7-5/h4,8H,2-3H2,1H3 CH$LINK: CAS 137-00-8 CH$LINK: INCHIKEY BKAWJIRCKVUVED-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000095; Organic compounds; Organoheterocyclic compounds; Azoles; Thiazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016980.txt b/BAFG/MSBNK-BAFG-CSL23111016980.txt index a5362fc6521..26b3e84540e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016980.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016980.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(SC=N1)CCO CH$IUPAC: InChI=1S/C6H9NOS/c1-5-6(2-3-8)9-4-7-5/h4,8H,2-3H2,1H3 CH$LINK: CAS 137-00-8 CH$LINK: INCHIKEY BKAWJIRCKVUVED-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000095; Organic compounds; Organoheterocyclic compounds; Azoles; Thiazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016981.txt b/BAFG/MSBNK-BAFG-CSL23111016981.txt index d3365ff750b..289c174199f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016981.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016981.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(SC=N1)CCO CH$IUPAC: InChI=1S/C6H9NOS/c1-5-6(2-3-8)9-4-7-5/h4,8H,2-3H2,1H3 CH$LINK: CAS 137-00-8 CH$LINK: INCHIKEY BKAWJIRCKVUVED-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000095; Organic compounds; Organoheterocyclic compounds; Azoles; Thiazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016982.txt b/BAFG/MSBNK-BAFG-CSL23111016982.txt index 10528afaa96..4c5503a5f39 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016982.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016982.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(SC=N1)CCO CH$IUPAC: InChI=1S/C6H9NOS/c1-5-6(2-3-8)9-4-7-5/h4,8H,2-3H2,1H3 CH$LINK: CAS 137-00-8 CH$LINK: INCHIKEY BKAWJIRCKVUVED-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000095; Organic compounds; Organoheterocyclic compounds; Azoles; Thiazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016983.txt b/BAFG/MSBNK-BAFG-CSL23111016983.txt index 31f4a237eaf..ca01ec23494 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016983.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016983.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(SC=N1)CCO CH$IUPAC: InChI=1S/C6H9NOS/c1-5-6(2-3-8)9-4-7-5/h4,8H,2-3H2,1H3 CH$LINK: CAS 137-00-8 CH$LINK: INCHIKEY BKAWJIRCKVUVED-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000095; Organic compounds; Organoheterocyclic compounds; Azoles; Thiazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016984.txt b/BAFG/MSBNK-BAFG-CSL23111016984.txt index dca23b4d827..25df3e3773f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016984.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016984.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(SC=N1)CCO CH$IUPAC: InChI=1S/C6H9NOS/c1-5-6(2-3-8)9-4-7-5/h4,8H,2-3H2,1H3 CH$LINK: CAS 137-00-8 CH$LINK: INCHIKEY BKAWJIRCKVUVED-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000095; Organic compounds; Organoheterocyclic compounds; Azoles; Thiazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016985.txt b/BAFG/MSBNK-BAFG-CSL23111016985.txt index 6c1e35e5652..6d72ab29b7a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016985.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016985.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(SC=N1)CCO CH$IUPAC: InChI=1S/C6H9NOS/c1-5-6(2-3-8)9-4-7-5/h4,8H,2-3H2,1H3 CH$LINK: CAS 137-00-8 CH$LINK: INCHIKEY BKAWJIRCKVUVED-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000095; Organic compounds; Organoheterocyclic compounds; Azoles; Thiazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016986.txt b/BAFG/MSBNK-BAFG-CSL23111016986.txt index 7c703e52d21..da4d187d096 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016986.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016986.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(SC=N1)CCO CH$IUPAC: InChI=1S/C6H9NOS/c1-5-6(2-3-8)9-4-7-5/h4,8H,2-3H2,1H3 CH$LINK: CAS 137-00-8 CH$LINK: INCHIKEY BKAWJIRCKVUVED-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000095; Organic compounds; Organoheterocyclic compounds; Azoles; Thiazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016987.txt b/BAFG/MSBNK-BAFG-CSL23111016987.txt index 0d3ed7dcbae..f541aae9c8c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016987.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016987.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NC1=NC(=NC(=N1)N)Cl CH$IUPAC: InChI=1S/C6H10ClN5/c1-3(2)9-6-11-4(7)10-5(8)12-6/h3H,1-2H3,(H3,8,9,10,11,12) CH$LINK: CAS 6190-65-4 CH$LINK: INCHIKEY DFWFIQKMSFGDCQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001693; Organic compounds; Organoheterocyclic compounds; Triazines; Aminotriazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016988.txt b/BAFG/MSBNK-BAFG-CSL23111016988.txt index 6ae33dbf19b..fb5e11070ce 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016988.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016988.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NC1=NC(=NC(=N1)N)Cl CH$IUPAC: InChI=1S/C6H10ClN5/c1-3(2)9-6-11-4(7)10-5(8)12-6/h3H,1-2H3,(H3,8,9,10,11,12) CH$LINK: CAS 6190-65-4 CH$LINK: INCHIKEY DFWFIQKMSFGDCQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001693; Organic compounds; Organoheterocyclic compounds; Triazines; Aminotriazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016989.txt b/BAFG/MSBNK-BAFG-CSL23111016989.txt index d89ee24c599..2882f0b0e58 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016989.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016989.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NC1=NC(=NC(=N1)N)Cl CH$IUPAC: InChI=1S/C6H10ClN5/c1-3(2)9-6-11-4(7)10-5(8)12-6/h3H,1-2H3,(H3,8,9,10,11,12) CH$LINK: CAS 6190-65-4 CH$LINK: INCHIKEY DFWFIQKMSFGDCQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001693; Organic compounds; Organoheterocyclic compounds; Triazines; Aminotriazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016990.txt b/BAFG/MSBNK-BAFG-CSL23111016990.txt index da290d1580c..118356a668c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016990.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016990.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NC1=NC(=NC(=N1)N)Cl CH$IUPAC: InChI=1S/C6H10ClN5/c1-3(2)9-6-11-4(7)10-5(8)12-6/h3H,1-2H3,(H3,8,9,10,11,12) CH$LINK: CAS 6190-65-4 CH$LINK: INCHIKEY DFWFIQKMSFGDCQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001693; Organic compounds; Organoheterocyclic compounds; Triazines; Aminotriazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016991.txt b/BAFG/MSBNK-BAFG-CSL23111016991.txt index e2f1b9b50e5..04fd4157661 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016991.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016991.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NC1=NC(=NC(=N1)N)Cl CH$IUPAC: InChI=1S/C6H10ClN5/c1-3(2)9-6-11-4(7)10-5(8)12-6/h3H,1-2H3,(H3,8,9,10,11,12) CH$LINK: CAS 6190-65-4 CH$LINK: INCHIKEY DFWFIQKMSFGDCQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001693; Organic compounds; Organoheterocyclic compounds; Triazines; Aminotriazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016992.txt b/BAFG/MSBNK-BAFG-CSL23111016992.txt index a11af60a322..c9af2d16617 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016992.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016992.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NC1=NC(=NC(=N1)N)Cl CH$IUPAC: InChI=1S/C6H10ClN5/c1-3(2)9-6-11-4(7)10-5(8)12-6/h3H,1-2H3,(H3,8,9,10,11,12) CH$LINK: CAS 6190-65-4 CH$LINK: INCHIKEY DFWFIQKMSFGDCQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001693; Organic compounds; Organoheterocyclic compounds; Triazines; Aminotriazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016993.txt b/BAFG/MSBNK-BAFG-CSL23111016993.txt index f06530300ca..f250bd3d2fb 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016993.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016993.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NC1=NC(=NC(=N1)N)Cl CH$IUPAC: InChI=1S/C6H10ClN5/c1-3(2)9-6-11-4(7)10-5(8)12-6/h3H,1-2H3,(H3,8,9,10,11,12) CH$LINK: CAS 6190-65-4 CH$LINK: INCHIKEY DFWFIQKMSFGDCQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001693; Organic compounds; Organoheterocyclic compounds; Triazines; Aminotriazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016994.txt b/BAFG/MSBNK-BAFG-CSL23111016994.txt index 92b046d590a..5417bdc2ce5 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016994.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016994.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NC1=NC(=NC(=N1)N)Cl CH$IUPAC: InChI=1S/C6H10ClN5/c1-3(2)9-6-11-4(7)10-5(8)12-6/h3H,1-2H3,(H3,8,9,10,11,12) CH$LINK: CAS 6190-65-4 CH$LINK: INCHIKEY DFWFIQKMSFGDCQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001693; Organic compounds; Organoheterocyclic compounds; Triazines; Aminotriazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016995.txt b/BAFG/MSBNK-BAFG-CSL23111016995.txt index fd884f1e87e..2e88d21902c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016995.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016995.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NC1=NC(=NC(=N1)N)Cl CH$IUPAC: InChI=1S/C6H10ClN5/c1-3(2)9-6-11-4(7)10-5(8)12-6/h3H,1-2H3,(H3,8,9,10,11,12) CH$LINK: CAS 6190-65-4 CH$LINK: INCHIKEY DFWFIQKMSFGDCQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001693; Organic compounds; Organoheterocyclic compounds; Triazines; Aminotriazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016996.txt b/BAFG/MSBNK-BAFG-CSL23111016996.txt index 32d913a0a5c..3e06d0dfe4d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016996.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016996.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NC1=NC(=NC(=N1)N)Cl CH$IUPAC: InChI=1S/C6H10ClN5/c1-3(2)9-6-11-4(7)10-5(8)12-6/h3H,1-2H3,(H3,8,9,10,11,12) CH$LINK: CAS 6190-65-4 CH$LINK: INCHIKEY DFWFIQKMSFGDCQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001693; Organic compounds; Organoheterocyclic compounds; Triazines; Aminotriazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016997.txt b/BAFG/MSBNK-BAFG-CSL23111016997.txt index 81dbef0e69d..5ab4c5b5b60 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016997.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016997.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NC1=NC(=NC(=N1)N)Cl CH$IUPAC: InChI=1S/C6H10ClN5/c1-3(2)9-6-11-4(7)10-5(8)12-6/h3H,1-2H3,(H3,8,9,10,11,12) CH$LINK: CAS 6190-65-4 CH$LINK: INCHIKEY DFWFIQKMSFGDCQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001693; Organic compounds; Organoheterocyclic compounds; Triazines; Aminotriazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016998.txt b/BAFG/MSBNK-BAFG-CSL23111016998.txt index a5e2ed5b19b..b82e36d611c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016998.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016998.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NC1=NC(=NC(=N1)N)Cl CH$IUPAC: InChI=1S/C6H10ClN5/c1-3(2)9-6-11-4(7)10-5(8)12-6/h3H,1-2H3,(H3,8,9,10,11,12) CH$LINK: CAS 6190-65-4 CH$LINK: INCHIKEY DFWFIQKMSFGDCQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001693; Organic compounds; Organoheterocyclic compounds; Triazines; Aminotriazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111016999.txt b/BAFG/MSBNK-BAFG-CSL23111016999.txt index 9de8b586866..26f7e96c6d2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111016999.txt +++ b/BAFG/MSBNK-BAFG-CSL23111016999.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NC1=NC(=NC(=N1)N)Cl CH$IUPAC: InChI=1S/C6H10ClN5/c1-3(2)9-6-11-4(7)10-5(8)12-6/h3H,1-2H3,(H3,8,9,10,11,12) CH$LINK: CAS 6190-65-4 CH$LINK: INCHIKEY DFWFIQKMSFGDCQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001693; Organic compounds; Organoheterocyclic compounds; Triazines; Aminotriazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017000.txt b/BAFG/MSBNK-BAFG-CSL23111017000.txt index 2992e22c05a..08be4b0df69 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017000.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017000.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NC1=NC(=NC(=N1)N)Cl CH$IUPAC: InChI=1S/C6H10ClN5/c1-3(2)9-6-11-4(7)10-5(8)12-6/h3H,1-2H3,(H3,8,9,10,11,12) CH$LINK: CAS 6190-65-4 CH$LINK: INCHIKEY DFWFIQKMSFGDCQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001693; Organic compounds; Organoheterocyclic compounds; Triazines; Aminotriazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017001.txt b/BAFG/MSBNK-BAFG-CSL23111017001.txt index f2477701808..a406de67f93 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017001.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017001.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NC1=NC(=NC(=N1)N)Cl CH$IUPAC: InChI=1S/C6H10ClN5/c1-3(2)9-6-11-4(7)10-5(8)12-6/h3H,1-2H3,(H3,8,9,10,11,12) CH$LINK: CAS 6190-65-4 CH$LINK: INCHIKEY DFWFIQKMSFGDCQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001693; Organic compounds; Organoheterocyclic compounds; Triazines; Aminotriazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017002.txt b/BAFG/MSBNK-BAFG-CSL23111017002.txt index 2c1ae105530..5c6eb0372b3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017002.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017002.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NC1=NC(=NC(=N1)N)Cl CH$IUPAC: InChI=1S/C6H10ClN5/c1-3(2)9-6-11-4(7)10-5(8)12-6/h3H,1-2H3,(H3,8,9,10,11,12) CH$LINK: CAS 6190-65-4 CH$LINK: INCHIKEY DFWFIQKMSFGDCQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001693; Organic compounds; Organoheterocyclic compounds; Triazines; Aminotriazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017003.txt b/BAFG/MSBNK-BAFG-CSL23111017003.txt index 20979c1aa4a..9f7d63827de 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017003.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017003.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(C)(C(=O)CCl)NC(=O)C1=CC(=C(C(=C1)Cl)C)Cl CH$IUPAC: InChI=1S/C14H16Cl3NO2/c1-4-14(3,12(19)7-15)18-13(20)9-5-10(16)8(2)11(17)6-9/h5-6H,4,7H2,1-3H3,(H,18,20) CH$LINK: CAS 156052-68-5 CH$LINK: INCHIKEY SOUGWDPPRBKJEX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017004.txt b/BAFG/MSBNK-BAFG-CSL23111017004.txt index 1a1824f76ed..2ac8c22b6fe 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017004.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017004.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(C)(C(=O)CCl)NC(=O)C1=CC(=C(C(=C1)Cl)C)Cl CH$IUPAC: InChI=1S/C14H16Cl3NO2/c1-4-14(3,12(19)7-15)18-13(20)9-5-10(16)8(2)11(17)6-9/h5-6H,4,7H2,1-3H3,(H,18,20) CH$LINK: CAS 156052-68-5 CH$LINK: INCHIKEY SOUGWDPPRBKJEX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017005.txt b/BAFG/MSBNK-BAFG-CSL23111017005.txt index e03508c4ff4..581e7cb66cb 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017005.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017005.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(C)(C(=O)CCl)NC(=O)C1=CC(=C(C(=C1)Cl)C)Cl CH$IUPAC: InChI=1S/C14H16Cl3NO2/c1-4-14(3,12(19)7-15)18-13(20)9-5-10(16)8(2)11(17)6-9/h5-6H,4,7H2,1-3H3,(H,18,20) CH$LINK: CAS 156052-68-5 CH$LINK: INCHIKEY SOUGWDPPRBKJEX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017006.txt b/BAFG/MSBNK-BAFG-CSL23111017006.txt index 5666064c491..fbe086c3330 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017006.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017006.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(C)(C(=O)CCl)NC(=O)C1=CC(=C(C(=C1)Cl)C)Cl CH$IUPAC: InChI=1S/C14H16Cl3NO2/c1-4-14(3,12(19)7-15)18-13(20)9-5-10(16)8(2)11(17)6-9/h5-6H,4,7H2,1-3H3,(H,18,20) CH$LINK: CAS 156052-68-5 CH$LINK: INCHIKEY SOUGWDPPRBKJEX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017007.txt b/BAFG/MSBNK-BAFG-CSL23111017007.txt index 9729a78cc87..cc4e3ede164 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017007.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017007.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(C)(C(=O)CCl)NC(=O)C1=CC(=C(C(=C1)Cl)C)Cl CH$IUPAC: InChI=1S/C14H16Cl3NO2/c1-4-14(3,12(19)7-15)18-13(20)9-5-10(16)8(2)11(17)6-9/h5-6H,4,7H2,1-3H3,(H,18,20) CH$LINK: CAS 156052-68-5 CH$LINK: INCHIKEY SOUGWDPPRBKJEX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017008.txt b/BAFG/MSBNK-BAFG-CSL23111017008.txt index 41726e86b98..c258c560687 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017008.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017008.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(C)(C(=O)CCl)NC(=O)C1=CC(=C(C(=C1)Cl)C)Cl CH$IUPAC: InChI=1S/C14H16Cl3NO2/c1-4-14(3,12(19)7-15)18-13(20)9-5-10(16)8(2)11(17)6-9/h5-6H,4,7H2,1-3H3,(H,18,20) CH$LINK: CAS 156052-68-5 CH$LINK: INCHIKEY SOUGWDPPRBKJEX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017009.txt b/BAFG/MSBNK-BAFG-CSL23111017009.txt index 394fe9021a5..a41e21cd1f2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017009.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017009.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(C)(C(=O)CCl)NC(=O)C1=CC(=C(C(=C1)Cl)C)Cl CH$IUPAC: InChI=1S/C14H16Cl3NO2/c1-4-14(3,12(19)7-15)18-13(20)9-5-10(16)8(2)11(17)6-9/h5-6H,4,7H2,1-3H3,(H,18,20) CH$LINK: CAS 156052-68-5 CH$LINK: INCHIKEY SOUGWDPPRBKJEX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017010.txt b/BAFG/MSBNK-BAFG-CSL23111017010.txt index 02c6c03e715..544f386c942 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017010.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017010.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(C)(C(=O)CCl)NC(=O)C1=CC(=C(C(=C1)Cl)C)Cl CH$IUPAC: InChI=1S/C14H16Cl3NO2/c1-4-14(3,12(19)7-15)18-13(20)9-5-10(16)8(2)11(17)6-9/h5-6H,4,7H2,1-3H3,(H,18,20) CH$LINK: CAS 156052-68-5 CH$LINK: INCHIKEY SOUGWDPPRBKJEX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017011.txt b/BAFG/MSBNK-BAFG-CSL23111017011.txt index 999345940db..9f4cd2d10f1 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017011.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017011.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(C)(C(=O)CCl)NC(=O)C1=CC(=C(C(=C1)Cl)C)Cl CH$IUPAC: InChI=1S/C14H16Cl3NO2/c1-4-14(3,12(19)7-15)18-13(20)9-5-10(16)8(2)11(17)6-9/h5-6H,4,7H2,1-3H3,(H,18,20) CH$LINK: CAS 156052-68-5 CH$LINK: INCHIKEY SOUGWDPPRBKJEX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017012.txt b/BAFG/MSBNK-BAFG-CSL23111017012.txt index cfcfc00e5e3..d819c925ab9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017012.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017012.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(C)(C(=O)CCl)NC(=O)C1=CC(=C(C(=C1)Cl)C)Cl CH$IUPAC: InChI=1S/C14H16Cl3NO2/c1-4-14(3,12(19)7-15)18-13(20)9-5-10(16)8(2)11(17)6-9/h5-6H,4,7H2,1-3H3,(H,18,20) CH$LINK: CAS 156052-68-5 CH$LINK: INCHIKEY SOUGWDPPRBKJEX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017013.txt b/BAFG/MSBNK-BAFG-CSL23111017013.txt index d261f490271..d7c792aab6e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017013.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017013.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(C)(C(=O)CCl)NC(=O)C1=CC(=C(C(=C1)Cl)C)Cl CH$IUPAC: InChI=1S/C14H16Cl3NO2/c1-4-14(3,12(19)7-15)18-13(20)9-5-10(16)8(2)11(17)6-9/h5-6H,4,7H2,1-3H3,(H,18,20) CH$LINK: CAS 156052-68-5 CH$LINK: INCHIKEY SOUGWDPPRBKJEX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017014.txt b/BAFG/MSBNK-BAFG-CSL23111017014.txt index 1176dbf996a..0c42ee6afd6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017014.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017014.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(C)(C(=O)CCl)NC(=O)C1=CC(=C(C(=C1)Cl)C)Cl CH$IUPAC: InChI=1S/C14H16Cl3NO2/c1-4-14(3,12(19)7-15)18-13(20)9-5-10(16)8(2)11(17)6-9/h5-6H,4,7H2,1-3H3,(H,18,20) CH$LINK: CAS 156052-68-5 CH$LINK: INCHIKEY SOUGWDPPRBKJEX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017015.txt b/BAFG/MSBNK-BAFG-CSL23111017015.txt index 757f3877f93..a73dbfb66b9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017015.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017015.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(C)(C(=O)CCl)NC(=O)C1=CC(=C(C(=C1)Cl)C)Cl CH$IUPAC: InChI=1S/C14H16Cl3NO2/c1-4-14(3,12(19)7-15)18-13(20)9-5-10(16)8(2)11(17)6-9/h5-6H,4,7H2,1-3H3,(H,18,20) CH$LINK: CAS 156052-68-5 CH$LINK: INCHIKEY SOUGWDPPRBKJEX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017016.txt b/BAFG/MSBNK-BAFG-CSL23111017016.txt index d9de60e0cd8..e06621d27f4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017016.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017016.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(C)(C(=O)CCl)NC(=O)C1=CC(=C(C(=C1)Cl)C)Cl CH$IUPAC: InChI=1S/C14H16Cl3NO2/c1-4-14(3,12(19)7-15)18-13(20)9-5-10(16)8(2)11(17)6-9/h5-6H,4,7H2,1-3H3,(H,18,20) CH$LINK: CAS 156052-68-5 CH$LINK: INCHIKEY SOUGWDPPRBKJEX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017017.txt b/BAFG/MSBNK-BAFG-CSL23111017017.txt index 3aeb4759b93..7e9debd28b7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017017.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017017.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(C)(C(=O)CCl)NC(=O)C1=CC(=C(C(=C1)Cl)C)Cl CH$IUPAC: InChI=1S/C14H16Cl3NO2/c1-4-14(3,12(19)7-15)18-13(20)9-5-10(16)8(2)11(17)6-9/h5-6H,4,7H2,1-3H3,(H,18,20) CH$LINK: CAS 156052-68-5 CH$LINK: INCHIKEY SOUGWDPPRBKJEX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017018.txt b/BAFG/MSBNK-BAFG-CSL23111017018.txt index 06b520eaf6f..5d9573184a1 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017018.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017018.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(C)(C(=O)CCl)NC(=O)C1=CC(=C(C(=C1)Cl)C)Cl CH$IUPAC: InChI=1S/C14H16Cl3NO2/c1-4-14(3,12(19)7-15)18-13(20)9-5-10(16)8(2)11(17)6-9/h5-6H,4,7H2,1-3H3,(H,18,20) CH$LINK: CAS 156052-68-5 CH$LINK: INCHIKEY SOUGWDPPRBKJEX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017019.txt b/BAFG/MSBNK-BAFG-CSL23111017019.txt index 4eaf787d6fe..d0e4c16516d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017019.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017019.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=CC(=C1)C(F)(F)F)C(=NNC(=O)NC2=CC=C(C=C2)OC(F)(F)F)CC3=CC=C(C=C CH$IUPAC: InChI=1S/C24H16F6N4O2/c25-23(26,27)18-3-1-2-17(13-18)21(12-15-4-6-16(14-31)7-5-15)33-34-22(35)32-19-8-10-20(11-9-19)36-24(28,29)30/h1-11,13H,12H2,(H2,32,34,35) CH$LINK: CAS 139968-49-3 CH$LINK: INCHIKEY MIFOMMKAVSCNKQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000253; Organic compounds; Phenylpropanoids and polyketides; Stilbenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017020.txt b/BAFG/MSBNK-BAFG-CSL23111017020.txt index 8d0e3facd70..d0a61827db7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017020.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017020.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=CC(=C1)C(F)(F)F)C(=NNC(=O)NC2=CC=C(C=C2)OC(F)(F)F)CC3=CC=C(C=C CH$IUPAC: InChI=1S/C24H16F6N4O2/c25-23(26,27)18-3-1-2-17(13-18)21(12-15-4-6-16(14-31)7-5-15)33-34-22(35)32-19-8-10-20(11-9-19)36-24(28,29)30/h1-11,13H,12H2,(H2,32,34,35) CH$LINK: CAS 139968-49-3 CH$LINK: INCHIKEY MIFOMMKAVSCNKQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000253; Organic compounds; Phenylpropanoids and polyketides; Stilbenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017021.txt b/BAFG/MSBNK-BAFG-CSL23111017021.txt index 4abd54f3d70..e130617bd2f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017021.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017021.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=CC(=C1)C(F)(F)F)C(=NNC(=O)NC2=CC=C(C=C2)OC(F)(F)F)CC3=CC=C(C=C CH$IUPAC: InChI=1S/C24H16F6N4O2/c25-23(26,27)18-3-1-2-17(13-18)21(12-15-4-6-16(14-31)7-5-15)33-34-22(35)32-19-8-10-20(11-9-19)36-24(28,29)30/h1-11,13H,12H2,(H2,32,34,35) CH$LINK: CAS 139968-49-3 CH$LINK: INCHIKEY MIFOMMKAVSCNKQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000253; Organic compounds; Phenylpropanoids and polyketides; Stilbenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017022.txt b/BAFG/MSBNK-BAFG-CSL23111017022.txt index 323eba45b80..7f3d5270143 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017022.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017022.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=CC(=C1)C(F)(F)F)C(=NNC(=O)NC2=CC=C(C=C2)OC(F)(F)F)CC3=CC=C(C=C CH$IUPAC: InChI=1S/C24H16F6N4O2/c25-23(26,27)18-3-1-2-17(13-18)21(12-15-4-6-16(14-31)7-5-15)33-34-22(35)32-19-8-10-20(11-9-19)36-24(28,29)30/h1-11,13H,12H2,(H2,32,34,35) CH$LINK: CAS 139968-49-3 CH$LINK: INCHIKEY MIFOMMKAVSCNKQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000253; Organic compounds; Phenylpropanoids and polyketides; Stilbenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017023.txt b/BAFG/MSBNK-BAFG-CSL23111017023.txt index f627f1af337..6a1368945b4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017023.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017023.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=CC(=C1)C(F)(F)F)C(=NNC(=O)NC2=CC=C(C=C2)OC(F)(F)F)CC3=CC=C(C=C CH$IUPAC: InChI=1S/C24H16F6N4O2/c25-23(26,27)18-3-1-2-17(13-18)21(12-15-4-6-16(14-31)7-5-15)33-34-22(35)32-19-8-10-20(11-9-19)36-24(28,29)30/h1-11,13H,12H2,(H2,32,34,35) CH$LINK: CAS 139968-49-3 CH$LINK: INCHIKEY MIFOMMKAVSCNKQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000253; Organic compounds; Phenylpropanoids and polyketides; Stilbenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017024.txt b/BAFG/MSBNK-BAFG-CSL23111017024.txt index 260966f489f..d0de5be441c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017024.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017024.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=CC(=C1)C(F)(F)F)C(=NNC(=O)NC2=CC=C(C=C2)OC(F)(F)F)CC3=CC=C(C=C CH$IUPAC: InChI=1S/C24H16F6N4O2/c25-23(26,27)18-3-1-2-17(13-18)21(12-15-4-6-16(14-31)7-5-15)33-34-22(35)32-19-8-10-20(11-9-19)36-24(28,29)30/h1-11,13H,12H2,(H2,32,34,35) CH$LINK: CAS 139968-49-3 CH$LINK: INCHIKEY MIFOMMKAVSCNKQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000253; Organic compounds; Phenylpropanoids and polyketides; Stilbenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017025.txt b/BAFG/MSBNK-BAFG-CSL23111017025.txt index a043d2619a3..ce204f7d621 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017025.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017025.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=CC(=C1)C(F)(F)F)C(=NNC(=O)NC2=CC=C(C=C2)OC(F)(F)F)CC3=CC=C(C=C CH$IUPAC: InChI=1S/C24H16F6N4O2/c25-23(26,27)18-3-1-2-17(13-18)21(12-15-4-6-16(14-31)7-5-15)33-34-22(35)32-19-8-10-20(11-9-19)36-24(28,29)30/h1-11,13H,12H2,(H2,32,34,35) CH$LINK: CAS 139968-49-3 CH$LINK: INCHIKEY MIFOMMKAVSCNKQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000253; Organic compounds; Phenylpropanoids and polyketides; Stilbenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017026.txt b/BAFG/MSBNK-BAFG-CSL23111017026.txt index ceb05fa4923..397150b6f75 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017026.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017026.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=CC(=C1)C(F)(F)F)C(=NNC(=O)NC2=CC=C(C=C2)OC(F)(F)F)CC3=CC=C(C=C CH$IUPAC: InChI=1S/C24H16F6N4O2/c25-23(26,27)18-3-1-2-17(13-18)21(12-15-4-6-16(14-31)7-5-15)33-34-22(35)32-19-8-10-20(11-9-19)36-24(28,29)30/h1-11,13H,12H2,(H2,32,34,35) CH$LINK: CAS 139968-49-3 CH$LINK: INCHIKEY MIFOMMKAVSCNKQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000253; Organic compounds; Phenylpropanoids and polyketides; Stilbenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017027.txt b/BAFG/MSBNK-BAFG-CSL23111017027.txt index ccb668ab7d3..954fe86ee7b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017027.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017027.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=CC(=C1)C(F)(F)F)C(=NNC(=O)NC2=CC=C(C=C2)OC(F)(F)F)CC3=CC=C(C=C CH$IUPAC: InChI=1S/C24H16F6N4O2/c25-23(26,27)18-3-1-2-17(13-18)21(12-15-4-6-16(14-31)7-5-15)33-34-22(35)32-19-8-10-20(11-9-19)36-24(28,29)30/h1-11,13H,12H2,(H2,32,34,35) CH$LINK: CAS 139968-49-3 CH$LINK: INCHIKEY MIFOMMKAVSCNKQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000253; Organic compounds; Phenylpropanoids and polyketides; Stilbenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017028.txt b/BAFG/MSBNK-BAFG-CSL23111017028.txt index 546c81a5345..457f279c6d1 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017028.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017028.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=CC(=C1)C(F)(F)F)C(=NNC(=O)NC2=CC=C(C=C2)OC(F)(F)F)CC3=CC=C(C=C CH$IUPAC: InChI=1S/C24H16F6N4O2/c25-23(26,27)18-3-1-2-17(13-18)21(12-15-4-6-16(14-31)7-5-15)33-34-22(35)32-19-8-10-20(11-9-19)36-24(28,29)30/h1-11,13H,12H2,(H2,32,34,35) CH$LINK: CAS 139968-49-3 CH$LINK: INCHIKEY MIFOMMKAVSCNKQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000253; Organic compounds; Phenylpropanoids and polyketides; Stilbenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017029.txt b/BAFG/MSBNK-BAFG-CSL23111017029.txt index 1a060b7b637..136182c0e99 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017029.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017029.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=CC(=C1)C(F)(F)F)C(=NNC(=O)NC2=CC=C(C=C2)OC(F)(F)F)CC3=CC=C(C=C CH$IUPAC: InChI=1S/C24H16F6N4O2/c25-23(26,27)18-3-1-2-17(13-18)21(12-15-4-6-16(14-31)7-5-15)33-34-22(35)32-19-8-10-20(11-9-19)36-24(28,29)30/h1-11,13H,12H2,(H2,32,34,35) CH$LINK: CAS 139968-49-3 CH$LINK: INCHIKEY MIFOMMKAVSCNKQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000253; Organic compounds; Phenylpropanoids and polyketides; Stilbenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017030.txt b/BAFG/MSBNK-BAFG-CSL23111017030.txt index 5673f2f96e8..c3415534f38 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017030.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017030.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=CC(=C1)C(F)(F)F)C(=NNC(=O)NC2=CC=C(C=C2)OC(F)(F)F)CC3=CC=C(C=C CH$IUPAC: InChI=1S/C24H16F6N4O2/c25-23(26,27)18-3-1-2-17(13-18)21(12-15-4-6-16(14-31)7-5-15)33-34-22(35)32-19-8-10-20(11-9-19)36-24(28,29)30/h1-11,13H,12H2,(H2,32,34,35) CH$LINK: CAS 139968-49-3 CH$LINK: INCHIKEY MIFOMMKAVSCNKQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000253; Organic compounds; Phenylpropanoids and polyketides; Stilbenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017031.txt b/BAFG/MSBNK-BAFG-CSL23111017031.txt index fa6fcda0fc4..c0e8f004e48 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017031.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017031.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=CC(=C1)C(F)(F)F)C(=NNC(=O)NC2=CC=C(C=C2)OC(F)(F)F)CC3=CC=C(C=C CH$IUPAC: InChI=1S/C24H16F6N4O2/c25-23(26,27)18-3-1-2-17(13-18)21(12-15-4-6-16(14-31)7-5-15)33-34-22(35)32-19-8-10-20(11-9-19)36-24(28,29)30/h1-11,13H,12H2,(H2,32,34,35) CH$LINK: CAS 139968-49-3 CH$LINK: INCHIKEY MIFOMMKAVSCNKQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000253; Organic compounds; Phenylpropanoids and polyketides; Stilbenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017032.txt b/BAFG/MSBNK-BAFG-CSL23111017032.txt index 3e817c0a48c..835cc5a0cfb 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017032.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017032.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=CC(=C1)C(F)(F)F)C(=NNC(=O)NC2=CC=C(C=C2)OC(F)(F)F)CC3=CC=C(C=C CH$IUPAC: InChI=1S/C24H16F6N4O2/c25-23(26,27)18-3-1-2-17(13-18)21(12-15-4-6-16(14-31)7-5-15)33-34-22(35)32-19-8-10-20(11-9-19)36-24(28,29)30/h1-11,13H,12H2,(H2,32,34,35) CH$LINK: CAS 139968-49-3 CH$LINK: INCHIKEY MIFOMMKAVSCNKQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000253; Organic compounds; Phenylpropanoids and polyketides; Stilbenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017033.txt b/BAFG/MSBNK-BAFG-CSL23111017033.txt index 98e293e3b5c..df542eb4740 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017033.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017033.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=CC(=C1)C(F)(F)F)C(=NNC(=O)NC2=CC=C(C=C2)OC(F)(F)F)CC3=CC=C(C=C CH$IUPAC: InChI=1S/C24H16F6N4O2/c25-23(26,27)18-3-1-2-17(13-18)21(12-15-4-6-16(14-31)7-5-15)33-34-22(35)32-19-8-10-20(11-9-19)36-24(28,29)30/h1-11,13H,12H2,(H2,32,34,35) CH$LINK: CAS 139968-49-3 CH$LINK: INCHIKEY MIFOMMKAVSCNKQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000253; Organic compounds; Phenylpropanoids and polyketides; Stilbenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017034.txt b/BAFG/MSBNK-BAFG-CSL23111017034.txt index a9f29342ef7..489f8809f13 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017034.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017034.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=CC(=C1)C(F)(F)F)C(=NNC(=O)NC2=CC=C(C=C2)OC(F)(F)F)CC3=CC=C(C=C CH$IUPAC: InChI=1S/C24H16F6N4O2/c25-23(26,27)18-3-1-2-17(13-18)21(12-15-4-6-16(14-31)7-5-15)33-34-22(35)32-19-8-10-20(11-9-19)36-24(28,29)30/h1-11,13H,12H2,(H2,32,34,35) CH$LINK: CAS 139968-49-3 CH$LINK: INCHIKEY MIFOMMKAVSCNKQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000253; Organic compounds; Phenylpropanoids and polyketides; Stilbenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017035.txt b/BAFG/MSBNK-BAFG-CSL23111017035.txt index 3507af45f55..37e48b58bdb 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017035.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017035.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(C)OCC2C(C3C(OC(C)(C)O3)(C(O)=O)O2)O1 CH$IUPAC: InChI=1S/C12H18O7/c1-10(2)15-5-6-7(17-10)8-12(16-6,9(13)14)19-11(3,4)18-8/h6-8H,5H2,1-4H3,(H,13,14) CH$LINK: CAS 18467-77-1 CH$LINK: INCHIKEY FWCBATIDXGJRMF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000254; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017036.txt b/BAFG/MSBNK-BAFG-CSL23111017036.txt index 5249fd92afb..900eb4f14d2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017036.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017036.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(C)OCC2C(C3C(OC(C)(C)O3)(C(O)=O)O2)O1 CH$IUPAC: InChI=1S/C12H18O7/c1-10(2)15-5-6-7(17-10)8-12(16-6,9(13)14)19-11(3,4)18-8/h6-8H,5H2,1-4H3,(H,13,14) CH$LINK: CAS 18467-77-1 CH$LINK: INCHIKEY FWCBATIDXGJRMF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000254; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017037.txt b/BAFG/MSBNK-BAFG-CSL23111017037.txt index a8e623e077d..b7943ed07c5 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017037.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017037.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(C)OCC2C(C3C(OC(C)(C)O3)(C(O)=O)O2)O1 CH$IUPAC: InChI=1S/C12H18O7/c1-10(2)15-5-6-7(17-10)8-12(16-6,9(13)14)19-11(3,4)18-8/h6-8H,5H2,1-4H3,(H,13,14) CH$LINK: CAS 18467-77-1 CH$LINK: INCHIKEY FWCBATIDXGJRMF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000254; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017038.txt b/BAFG/MSBNK-BAFG-CSL23111017038.txt index 8f965a217a6..fde5f599eaa 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017038.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017038.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(C)OCC2C(C3C(OC(C)(C)O3)(C(O)=O)O2)O1 CH$IUPAC: InChI=1S/C12H18O7/c1-10(2)15-5-6-7(17-10)8-12(16-6,9(13)14)19-11(3,4)18-8/h6-8H,5H2,1-4H3,(H,13,14) CH$LINK: CAS 18467-77-1 CH$LINK: INCHIKEY FWCBATIDXGJRMF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000254; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017039.txt b/BAFG/MSBNK-BAFG-CSL23111017039.txt index 3c98b729402..e98bb78bdfa 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017039.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017039.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(C)OCC2C(C3C(OC(C)(C)O3)(C(O)=O)O2)O1 CH$IUPAC: InChI=1S/C12H18O7/c1-10(2)15-5-6-7(17-10)8-12(16-6,9(13)14)19-11(3,4)18-8/h6-8H,5H2,1-4H3,(H,13,14) CH$LINK: CAS 18467-77-1 CH$LINK: INCHIKEY FWCBATIDXGJRMF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000254; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017040.txt b/BAFG/MSBNK-BAFG-CSL23111017040.txt index 5ba013b0046..0febc819706 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017040.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017040.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(C)OCC2C(C3C(OC(C)(C)O3)(C(O)=O)O2)O1 CH$IUPAC: InChI=1S/C12H18O7/c1-10(2)15-5-6-7(17-10)8-12(16-6,9(13)14)19-11(3,4)18-8/h6-8H,5H2,1-4H3,(H,13,14) CH$LINK: CAS 18467-77-1 CH$LINK: INCHIKEY FWCBATIDXGJRMF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000254; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017041.txt b/BAFG/MSBNK-BAFG-CSL23111017041.txt index 4e07ba28eca..88ed3453289 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017041.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017041.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(C)OCC2C(C3C(OC(C)(C)O3)(C(O)=O)O2)O1 CH$IUPAC: InChI=1S/C12H18O7/c1-10(2)15-5-6-7(17-10)8-12(16-6,9(13)14)19-11(3,4)18-8/h6-8H,5H2,1-4H3,(H,13,14) CH$LINK: CAS 18467-77-1 CH$LINK: INCHIKEY FWCBATIDXGJRMF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000254; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017042.txt b/BAFG/MSBNK-BAFG-CSL23111017042.txt index a317e562395..6fb870843de 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017042.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017042.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(C)OCC2C(C3C(OC(C)(C)O3)(C(O)=O)O2)O1 CH$IUPAC: InChI=1S/C12H18O7/c1-10(2)15-5-6-7(17-10)8-12(16-6,9(13)14)19-11(3,4)18-8/h6-8H,5H2,1-4H3,(H,13,14) CH$LINK: CAS 18467-77-1 CH$LINK: INCHIKEY FWCBATIDXGJRMF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000254; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017043.txt b/BAFG/MSBNK-BAFG-CSL23111017043.txt index ea443d96e78..d6616419f2a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017043.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017043.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(C)OCC2C(C3C(OC(C)(C)O3)(C(O)=O)O2)O1 CH$IUPAC: InChI=1S/C12H18O7/c1-10(2)15-5-6-7(17-10)8-12(16-6,9(13)14)19-11(3,4)18-8/h6-8H,5H2,1-4H3,(H,13,14) CH$LINK: CAS 18467-77-1 CH$LINK: INCHIKEY FWCBATIDXGJRMF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000254; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017044.txt b/BAFG/MSBNK-BAFG-CSL23111017044.txt index 46ebc759332..2091bc3d9b9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017044.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017044.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(C)OCC2C(C3C(OC(C)(C)O3)(C(O)=O)O2)O1 CH$IUPAC: InChI=1S/C12H18O7/c1-10(2)15-5-6-7(17-10)8-12(16-6,9(13)14)19-11(3,4)18-8/h6-8H,5H2,1-4H3,(H,13,14) CH$LINK: CAS 18467-77-1 CH$LINK: INCHIKEY FWCBATIDXGJRMF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000254; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017045.txt b/BAFG/MSBNK-BAFG-CSL23111017045.txt index 2a9497901ac..3927f73a97d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017045.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017045.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(C)OCC2C(C3C(OC(C)(C)O3)(C(O)=O)O2)O1 CH$IUPAC: InChI=1S/C12H18O7/c1-10(2)15-5-6-7(17-10)8-12(16-6,9(13)14)19-11(3,4)18-8/h6-8H,5H2,1-4H3,(H,13,14) CH$LINK: CAS 18467-77-1 CH$LINK: INCHIKEY FWCBATIDXGJRMF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000254; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017046.txt b/BAFG/MSBNK-BAFG-CSL23111017046.txt index 8f3dc813323..41a9a5dad98 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017046.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017046.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(C)OCC2C(C3C(OC(C)(C)O3)(C(O)=O)O2)O1 CH$IUPAC: InChI=1S/C12H18O7/c1-10(2)15-5-6-7(17-10)8-12(16-6,9(13)14)19-11(3,4)18-8/h6-8H,5H2,1-4H3,(H,13,14) CH$LINK: CAS 18467-77-1 CH$LINK: INCHIKEY FWCBATIDXGJRMF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000254; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017047.txt b/BAFG/MSBNK-BAFG-CSL23111017047.txt index 8ff14dab357..0f476c4b7ee 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017047.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017047.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(Oc1ccc(Oc2cnc3cc(Cl)ccc3n2)cc1)C(=O)OCCON=C(C)C CH$IUPAC: InChI=1S/C22H22ClN3O5/c1-14(2)26-29-11-10-28-22(27)15(3)30-17-5-7-18(8-6-17)31-21-13-24-20-12-16(23)4-9-19(20)25-21/h4-9,12-13,15H,10-11H2,1-3H3 CH$LINK: CAS 111479-05-1 CH$LINK: INCHIKEY FROBCXTULYFHEJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004677; Organic compounds; Benzenoids; Benzene and substituted derivatives; 2-phenoxypropionic acid esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017048.txt b/BAFG/MSBNK-BAFG-CSL23111017048.txt index 24a2721fdd5..4bf7d1717ea 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017048.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017048.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(Oc1ccc(Oc2cnc3cc(Cl)ccc3n2)cc1)C(=O)OCCON=C(C)C CH$IUPAC: InChI=1S/C22H22ClN3O5/c1-14(2)26-29-11-10-28-22(27)15(3)30-17-5-7-18(8-6-17)31-21-13-24-20-12-16(23)4-9-19(20)25-21/h4-9,12-13,15H,10-11H2,1-3H3 CH$LINK: CAS 111479-05-1 CH$LINK: INCHIKEY FROBCXTULYFHEJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004677; Organic compounds; Benzenoids; Benzene and substituted derivatives; 2-phenoxypropionic acid esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017049.txt b/BAFG/MSBNK-BAFG-CSL23111017049.txt index 6ff2606a86c..393e01e65d8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017049.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017049.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(Oc1ccc(Oc2cnc3cc(Cl)ccc3n2)cc1)C(=O)OCCON=C(C)C CH$IUPAC: InChI=1S/C22H22ClN3O5/c1-14(2)26-29-11-10-28-22(27)15(3)30-17-5-7-18(8-6-17)31-21-13-24-20-12-16(23)4-9-19(20)25-21/h4-9,12-13,15H,10-11H2,1-3H3 CH$LINK: CAS 111479-05-1 CH$LINK: INCHIKEY FROBCXTULYFHEJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004677; Organic compounds; Benzenoids; Benzene and substituted derivatives; 2-phenoxypropionic acid esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017050.txt b/BAFG/MSBNK-BAFG-CSL23111017050.txt index 7106e57f5d8..b6e39b63f98 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017050.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017050.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(Oc1ccc(Oc2cnc3cc(Cl)ccc3n2)cc1)C(=O)OCCON=C(C)C CH$IUPAC: InChI=1S/C22H22ClN3O5/c1-14(2)26-29-11-10-28-22(27)15(3)30-17-5-7-18(8-6-17)31-21-13-24-20-12-16(23)4-9-19(20)25-21/h4-9,12-13,15H,10-11H2,1-3H3 CH$LINK: CAS 111479-05-1 CH$LINK: INCHIKEY FROBCXTULYFHEJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004677; Organic compounds; Benzenoids; Benzene and substituted derivatives; 2-phenoxypropionic acid esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017051.txt b/BAFG/MSBNK-BAFG-CSL23111017051.txt index 41fc36b0a42..14dff1b815b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017051.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017051.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(Oc1ccc(Oc2cnc3cc(Cl)ccc3n2)cc1)C(=O)OCCON=C(C)C CH$IUPAC: InChI=1S/C22H22ClN3O5/c1-14(2)26-29-11-10-28-22(27)15(3)30-17-5-7-18(8-6-17)31-21-13-24-20-12-16(23)4-9-19(20)25-21/h4-9,12-13,15H,10-11H2,1-3H3 CH$LINK: CAS 111479-05-1 CH$LINK: INCHIKEY FROBCXTULYFHEJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004677; Organic compounds; Benzenoids; Benzene and substituted derivatives; 2-phenoxypropionic acid esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017052.txt b/BAFG/MSBNK-BAFG-CSL23111017052.txt index b4a3afef888..6404ae494ad 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017052.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017052.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(Oc1ccc(Oc2cnc3cc(Cl)ccc3n2)cc1)C(=O)OCCON=C(C)C CH$IUPAC: InChI=1S/C22H22ClN3O5/c1-14(2)26-29-11-10-28-22(27)15(3)30-17-5-7-18(8-6-17)31-21-13-24-20-12-16(23)4-9-19(20)25-21/h4-9,12-13,15H,10-11H2,1-3H3 CH$LINK: CAS 111479-05-1 CH$LINK: INCHIKEY FROBCXTULYFHEJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004677; Organic compounds; Benzenoids; Benzene and substituted derivatives; 2-phenoxypropionic acid esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017053.txt b/BAFG/MSBNK-BAFG-CSL23111017053.txt index fee1ffb6800..ad7d6f940c7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017053.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017053.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(Oc1ccc(Oc2cnc3cc(Cl)ccc3n2)cc1)C(=O)OCCON=C(C)C CH$IUPAC: InChI=1S/C22H22ClN3O5/c1-14(2)26-29-11-10-28-22(27)15(3)30-17-5-7-18(8-6-17)31-21-13-24-20-12-16(23)4-9-19(20)25-21/h4-9,12-13,15H,10-11H2,1-3H3 CH$LINK: CAS 111479-05-1 CH$LINK: INCHIKEY FROBCXTULYFHEJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004677; Organic compounds; Benzenoids; Benzene and substituted derivatives; 2-phenoxypropionic acid esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017054.txt b/BAFG/MSBNK-BAFG-CSL23111017054.txt index e6a44bfbc0f..0dd1f9aa30a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017054.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017054.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(Oc1ccc(Oc2cnc3cc(Cl)ccc3n2)cc1)C(=O)OCCON=C(C)C CH$IUPAC: InChI=1S/C22H22ClN3O5/c1-14(2)26-29-11-10-28-22(27)15(3)30-17-5-7-18(8-6-17)31-21-13-24-20-12-16(23)4-9-19(20)25-21/h4-9,12-13,15H,10-11H2,1-3H3 CH$LINK: CAS 111479-05-1 CH$LINK: INCHIKEY FROBCXTULYFHEJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004677; Organic compounds; Benzenoids; Benzene and substituted derivatives; 2-phenoxypropionic acid esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017055.txt b/BAFG/MSBNK-BAFG-CSL23111017055.txt index 5da5de09a47..887e6c48f73 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017055.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017055.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(Oc1ccc(Oc2cnc3cc(Cl)ccc3n2)cc1)C(=O)OCCON=C(C)C CH$IUPAC: InChI=1S/C22H22ClN3O5/c1-14(2)26-29-11-10-28-22(27)15(3)30-17-5-7-18(8-6-17)31-21-13-24-20-12-16(23)4-9-19(20)25-21/h4-9,12-13,15H,10-11H2,1-3H3 CH$LINK: CAS 111479-05-1 CH$LINK: INCHIKEY FROBCXTULYFHEJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004677; Organic compounds; Benzenoids; Benzene and substituted derivatives; 2-phenoxypropionic acid esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017056.txt b/BAFG/MSBNK-BAFG-CSL23111017056.txt index fae5ce7cca9..615d8504b30 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017056.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017056.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(Oc1ccc(Oc2cnc3cc(Cl)ccc3n2)cc1)C(=O)OCCON=C(C)C CH$IUPAC: InChI=1S/C22H22ClN3O5/c1-14(2)26-29-11-10-28-22(27)15(3)30-17-5-7-18(8-6-17)31-21-13-24-20-12-16(23)4-9-19(20)25-21/h4-9,12-13,15H,10-11H2,1-3H3 CH$LINK: CAS 111479-05-1 CH$LINK: INCHIKEY FROBCXTULYFHEJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004677; Organic compounds; Benzenoids; Benzene and substituted derivatives; 2-phenoxypropionic acid esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017057.txt b/BAFG/MSBNK-BAFG-CSL23111017057.txt index 6f2b87386a2..92703bde92c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017057.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017057.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(Oc1ccc(Oc2cnc3cc(Cl)ccc3n2)cc1)C(=O)OCCON=C(C)C CH$IUPAC: InChI=1S/C22H22ClN3O5/c1-14(2)26-29-11-10-28-22(27)15(3)30-17-5-7-18(8-6-17)31-21-13-24-20-12-16(23)4-9-19(20)25-21/h4-9,12-13,15H,10-11H2,1-3H3 CH$LINK: CAS 111479-05-1 CH$LINK: INCHIKEY FROBCXTULYFHEJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004677; Organic compounds; Benzenoids; Benzene and substituted derivatives; 2-phenoxypropionic acid esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017058.txt b/BAFG/MSBNK-BAFG-CSL23111017058.txt index 22f079038b9..82a6c8d6b8d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017058.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017058.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(Oc1ccc(Oc2cnc3cc(Cl)ccc3n2)cc1)C(=O)OCCON=C(C)C CH$IUPAC: InChI=1S/C22H22ClN3O5/c1-14(2)26-29-11-10-28-22(27)15(3)30-17-5-7-18(8-6-17)31-21-13-24-20-12-16(23)4-9-19(20)25-21/h4-9,12-13,15H,10-11H2,1-3H3 CH$LINK: CAS 111479-05-1 CH$LINK: INCHIKEY FROBCXTULYFHEJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004677; Organic compounds; Benzenoids; Benzene and substituted derivatives; 2-phenoxypropionic acid esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017059.txt b/BAFG/MSBNK-BAFG-CSL23111017059.txt index eee16bc14b5..379f43a6193 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017059.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017059.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(Oc1ccc(Oc2cnc3cc(Cl)ccc3n2)cc1)C(=O)OCCON=C(C)C CH$IUPAC: InChI=1S/C22H22ClN3O5/c1-14(2)26-29-11-10-28-22(27)15(3)30-17-5-7-18(8-6-17)31-21-13-24-20-12-16(23)4-9-19(20)25-21/h4-9,12-13,15H,10-11H2,1-3H3 CH$LINK: CAS 111479-05-1 CH$LINK: INCHIKEY FROBCXTULYFHEJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004677; Organic compounds; Benzenoids; Benzene and substituted derivatives; 2-phenoxypropionic acid esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017060.txt b/BAFG/MSBNK-BAFG-CSL23111017060.txt index 2fa76e5f26d..2003d1a322f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017060.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017060.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(Oc1ccc(Oc2cnc3cc(Cl)ccc3n2)cc1)C(=O)OCCON=C(C)C CH$IUPAC: InChI=1S/C22H22ClN3O5/c1-14(2)26-29-11-10-28-22(27)15(3)30-17-5-7-18(8-6-17)31-21-13-24-20-12-16(23)4-9-19(20)25-21/h4-9,12-13,15H,10-11H2,1-3H3 CH$LINK: CAS 111479-05-1 CH$LINK: INCHIKEY FROBCXTULYFHEJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004677; Organic compounds; Benzenoids; Benzene and substituted derivatives; 2-phenoxypropionic acid esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017061.txt b/BAFG/MSBNK-BAFG-CSL23111017061.txt index 0d9f51cdf4b..90ca53a2a3e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017061.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017061.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(Oc1ccc(Oc2cnc3cc(Cl)ccc3n2)cc1)C(=O)OCCON=C(C)C CH$IUPAC: InChI=1S/C22H22ClN3O5/c1-14(2)26-29-11-10-28-22(27)15(3)30-17-5-7-18(8-6-17)31-21-13-24-20-12-16(23)4-9-19(20)25-21/h4-9,12-13,15H,10-11H2,1-3H3 CH$LINK: CAS 111479-05-1 CH$LINK: INCHIKEY FROBCXTULYFHEJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004677; Organic compounds; Benzenoids; Benzene and substituted derivatives; 2-phenoxypropionic acid esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017062.txt b/BAFG/MSBNK-BAFG-CSL23111017062.txt index 286df7ce4fb..b84c62e8dcf 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017062.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017062.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(Oc1ccc(Oc2cnc3cc(Cl)ccc3n2)cc1)C(=O)OCCON=C(C)C CH$IUPAC: InChI=1S/C22H22ClN3O5/c1-14(2)26-29-11-10-28-22(27)15(3)30-17-5-7-18(8-6-17)31-21-13-24-20-12-16(23)4-9-19(20)25-21/h4-9,12-13,15H,10-11H2,1-3H3 CH$LINK: CAS 111479-05-1 CH$LINK: INCHIKEY FROBCXTULYFHEJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004677; Organic compounds; Benzenoids; Benzene and substituted derivatives; 2-phenoxypropionic acid esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017063.txt b/BAFG/MSBNK-BAFG-CSL23111017063.txt index a71179afa6e..d14dc16e23f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017063.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017063.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC=C(C=C1)C(C)NC(=O)C(C(C)C)NC(=O)OC(C)C CH$IUPAC: InChI=1S/C18H28N2O3/c1-11(2)16(20-18(22)23-12(3)4)17(21)19-14(6)15-9-7-13(5)8-10-15/h7-12,14,16H,1-6H3,(H,19,21)(H,20,22) CH$LINK: CAS 140923-17-7 CH$LINK: INCHIKEY NWUWYYSKZYIQAE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017064.txt b/BAFG/MSBNK-BAFG-CSL23111017064.txt index faacaddd353..91b389c0689 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017064.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017064.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC=C(C=C1)C(C)NC(=O)C(C(C)C)NC(=O)OC(C)C CH$IUPAC: InChI=1S/C18H28N2O3/c1-11(2)16(20-18(22)23-12(3)4)17(21)19-14(6)15-9-7-13(5)8-10-15/h7-12,14,16H,1-6H3,(H,19,21)(H,20,22) CH$LINK: CAS 140923-17-7 CH$LINK: INCHIKEY NWUWYYSKZYIQAE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017065.txt b/BAFG/MSBNK-BAFG-CSL23111017065.txt index c555d6aee8d..4f009523d9b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017065.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017065.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC=C(C=C1)C(C)NC(=O)C(C(C)C)NC(=O)OC(C)C CH$IUPAC: InChI=1S/C18H28N2O3/c1-11(2)16(20-18(22)23-12(3)4)17(21)19-14(6)15-9-7-13(5)8-10-15/h7-12,14,16H,1-6H3,(H,19,21)(H,20,22) CH$LINK: CAS 140923-17-7 CH$LINK: INCHIKEY NWUWYYSKZYIQAE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017066.txt b/BAFG/MSBNK-BAFG-CSL23111017066.txt index e188405b40e..d5014bc07fc 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017066.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017066.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC=C(C=C1)C(C)NC(=O)C(C(C)C)NC(=O)OC(C)C CH$IUPAC: InChI=1S/C18H28N2O3/c1-11(2)16(20-18(22)23-12(3)4)17(21)19-14(6)15-9-7-13(5)8-10-15/h7-12,14,16H,1-6H3,(H,19,21)(H,20,22) CH$LINK: CAS 140923-17-7 CH$LINK: INCHIKEY NWUWYYSKZYIQAE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017067.txt b/BAFG/MSBNK-BAFG-CSL23111017067.txt index 3da514991fb..4ad83f17376 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017067.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017067.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC=C(C=C1)C(C)NC(=O)C(C(C)C)NC(=O)OC(C)C CH$IUPAC: InChI=1S/C18H28N2O3/c1-11(2)16(20-18(22)23-12(3)4)17(21)19-14(6)15-9-7-13(5)8-10-15/h7-12,14,16H,1-6H3,(H,19,21)(H,20,22) CH$LINK: CAS 140923-17-7 CH$LINK: INCHIKEY NWUWYYSKZYIQAE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017068.txt b/BAFG/MSBNK-BAFG-CSL23111017068.txt index 1cf2ec98ff0..090d091df22 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017068.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017068.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC=C(C=C1)C(C)NC(=O)C(C(C)C)NC(=O)OC(C)C CH$IUPAC: InChI=1S/C18H28N2O3/c1-11(2)16(20-18(22)23-12(3)4)17(21)19-14(6)15-9-7-13(5)8-10-15/h7-12,14,16H,1-6H3,(H,19,21)(H,20,22) CH$LINK: CAS 140923-17-7 CH$LINK: INCHIKEY NWUWYYSKZYIQAE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017069.txt b/BAFG/MSBNK-BAFG-CSL23111017069.txt index 8f74bbd681a..d8f1e8e831d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017069.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017069.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC=C(C=C1)C(C)NC(=O)C(C(C)C)NC(=O)OC(C)C CH$IUPAC: InChI=1S/C18H28N2O3/c1-11(2)16(20-18(22)23-12(3)4)17(21)19-14(6)15-9-7-13(5)8-10-15/h7-12,14,16H,1-6H3,(H,19,21)(H,20,22) CH$LINK: CAS 140923-17-7 CH$LINK: INCHIKEY NWUWYYSKZYIQAE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017070.txt b/BAFG/MSBNK-BAFG-CSL23111017070.txt index 473d89a121f..761bdec35e6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017070.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017070.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC=C(C=C1)C(C)NC(=O)C(C(C)C)NC(=O)OC(C)C CH$IUPAC: InChI=1S/C18H28N2O3/c1-11(2)16(20-18(22)23-12(3)4)17(21)19-14(6)15-9-7-13(5)8-10-15/h7-12,14,16H,1-6H3,(H,19,21)(H,20,22) CH$LINK: CAS 140923-17-7 CH$LINK: INCHIKEY NWUWYYSKZYIQAE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017071.txt b/BAFG/MSBNK-BAFG-CSL23111017071.txt index e65f090dc1d..aca8ed2ee2a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017071.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017071.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC=C(C=C1)C(C)NC(=O)C(C(C)C)NC(=O)OC(C)C CH$IUPAC: InChI=1S/C18H28N2O3/c1-11(2)16(20-18(22)23-12(3)4)17(21)19-14(6)15-9-7-13(5)8-10-15/h7-12,14,16H,1-6H3,(H,19,21)(H,20,22) CH$LINK: CAS 140923-17-7 CH$LINK: INCHIKEY NWUWYYSKZYIQAE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017072.txt b/BAFG/MSBNK-BAFG-CSL23111017072.txt index c7132532783..4abe566ce46 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017072.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017072.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC=C(C=C1)C(C)NC(=O)C(C(C)C)NC(=O)OC(C)C CH$IUPAC: InChI=1S/C18H28N2O3/c1-11(2)16(20-18(22)23-12(3)4)17(21)19-14(6)15-9-7-13(5)8-10-15/h7-12,14,16H,1-6H3,(H,19,21)(H,20,22) CH$LINK: CAS 140923-17-7 CH$LINK: INCHIKEY NWUWYYSKZYIQAE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017073.txt b/BAFG/MSBNK-BAFG-CSL23111017073.txt index 0b2cc3a6187..e5f984c56a4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017073.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017073.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC=C(C=C1)C(C)NC(=O)C(C(C)C)NC(=O)OC(C)C CH$IUPAC: InChI=1S/C18H28N2O3/c1-11(2)16(20-18(22)23-12(3)4)17(21)19-14(6)15-9-7-13(5)8-10-15/h7-12,14,16H,1-6H3,(H,19,21)(H,20,22) CH$LINK: CAS 140923-17-7 CH$LINK: INCHIKEY NWUWYYSKZYIQAE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017074.txt b/BAFG/MSBNK-BAFG-CSL23111017074.txt index b236eb60e6d..9ae3ed38d2e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017074.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017074.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC=C(C=C1)C(C)NC(=O)C(C(C)C)NC(=O)OC(C)C CH$IUPAC: InChI=1S/C18H28N2O3/c1-11(2)16(20-18(22)23-12(3)4)17(21)19-14(6)15-9-7-13(5)8-10-15/h7-12,14,16H,1-6H3,(H,19,21)(H,20,22) CH$LINK: CAS 140923-17-7 CH$LINK: INCHIKEY NWUWYYSKZYIQAE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017075.txt b/BAFG/MSBNK-BAFG-CSL23111017075.txt index 9d33213c10d..97b11c98f20 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017075.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017075.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC=C(C=C1)C(C)NC(=O)C(C(C)C)NC(=O)OC(C)C CH$IUPAC: InChI=1S/C18H28N2O3/c1-11(2)16(20-18(22)23-12(3)4)17(21)19-14(6)15-9-7-13(5)8-10-15/h7-12,14,16H,1-6H3,(H,19,21)(H,20,22) CH$LINK: CAS 140923-17-7 CH$LINK: INCHIKEY NWUWYYSKZYIQAE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017076.txt b/BAFG/MSBNK-BAFG-CSL23111017076.txt index eb8916fd964..12eb248aaf6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017076.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017076.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC=C(C=C1)C(C)NC(=O)C(C(C)C)NC(=O)OC(C)C CH$IUPAC: InChI=1S/C18H28N2O3/c1-11(2)16(20-18(22)23-12(3)4)17(21)19-14(6)15-9-7-13(5)8-10-15/h7-12,14,16H,1-6H3,(H,19,21)(H,20,22) CH$LINK: CAS 140923-17-7 CH$LINK: INCHIKEY NWUWYYSKZYIQAE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017077.txt b/BAFG/MSBNK-BAFG-CSL23111017077.txt index dac5b520464..7794e95617a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017077.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017077.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC=C(C=C1)C(C)NC(=O)C(C(C)C)NC(=O)OC(C)C CH$IUPAC: InChI=1S/C18H28N2O3/c1-11(2)16(20-18(22)23-12(3)4)17(21)19-14(6)15-9-7-13(5)8-10-15/h7-12,14,16H,1-6H3,(H,19,21)(H,20,22) CH$LINK: CAS 140923-17-7 CH$LINK: INCHIKEY NWUWYYSKZYIQAE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017078.txt b/BAFG/MSBNK-BAFG-CSL23111017078.txt index 8f9ce6ac830..c5b0d3da870 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017078.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017078.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC=C(C=C1)C(C)NC(=O)C(C(C)C)NC(=O)OC(C)C CH$IUPAC: InChI=1S/C18H28N2O3/c1-11(2)16(20-18(22)23-12(3)4)17(21)19-14(6)15-9-7-13(5)8-10-15/h7-12,14,16H,1-6H3,(H,19,21)(H,20,22) CH$LINK: CAS 140923-17-7 CH$LINK: INCHIKEY NWUWYYSKZYIQAE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017079.txt b/BAFG/MSBNK-BAFG-CSL23111017079.txt index 9ec4c3c3cba..cbeb3af2c9b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017079.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017079.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)C1=CN=CN1C(C)C2=CC=CC=C2 CH$IUPAC: InChI=1S/C14H16N2O2/c1-3-18-14(17)13-9-15-10-16(13)11(2)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3 CH$LINK: CAS 33125-97-2 CH$LINK: INCHIKEY NPUKDXXFDDZOKR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000078; Organic compounds; Organoheterocyclic compounds; Azoles; Imidazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017080.txt b/BAFG/MSBNK-BAFG-CSL23111017080.txt index c688a115ac0..ce040b8045f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017080.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017080.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)C1=CN=CN1C(C)C2=CC=CC=C2 CH$IUPAC: InChI=1S/C14H16N2O2/c1-3-18-14(17)13-9-15-10-16(13)11(2)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3 CH$LINK: CAS 33125-97-2 CH$LINK: INCHIKEY NPUKDXXFDDZOKR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000078; Organic compounds; Organoheterocyclic compounds; Azoles; Imidazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017081.txt b/BAFG/MSBNK-BAFG-CSL23111017081.txt index b398bac0f9f..f0f7b26c00f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017081.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017081.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)C1=CN=CN1C(C)C2=CC=CC=C2 CH$IUPAC: InChI=1S/C14H16N2O2/c1-3-18-14(17)13-9-15-10-16(13)11(2)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3 CH$LINK: CAS 33125-97-2 CH$LINK: INCHIKEY NPUKDXXFDDZOKR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000078; Organic compounds; Organoheterocyclic compounds; Azoles; Imidazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017082.txt b/BAFG/MSBNK-BAFG-CSL23111017082.txt index 8cb74618fe4..61af4c88c60 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017082.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017082.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)C1=CN=CN1C(C)C2=CC=CC=C2 CH$IUPAC: InChI=1S/C14H16N2O2/c1-3-18-14(17)13-9-15-10-16(13)11(2)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3 CH$LINK: CAS 33125-97-2 CH$LINK: INCHIKEY NPUKDXXFDDZOKR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000078; Organic compounds; Organoheterocyclic compounds; Azoles; Imidazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017083.txt b/BAFG/MSBNK-BAFG-CSL23111017083.txt index 909980ca2d7..2c1cde14aa9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017083.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017083.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)C1=CN=CN1C(C)C2=CC=CC=C2 CH$IUPAC: InChI=1S/C14H16N2O2/c1-3-18-14(17)13-9-15-10-16(13)11(2)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3 CH$LINK: CAS 33125-97-2 CH$LINK: INCHIKEY NPUKDXXFDDZOKR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000078; Organic compounds; Organoheterocyclic compounds; Azoles; Imidazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017084.txt b/BAFG/MSBNK-BAFG-CSL23111017084.txt index 274ae7233fb..b7fa4d92e52 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017084.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017084.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)C1=CN=CN1C(C)C2=CC=CC=C2 CH$IUPAC: InChI=1S/C14H16N2O2/c1-3-18-14(17)13-9-15-10-16(13)11(2)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3 CH$LINK: CAS 33125-97-2 CH$LINK: INCHIKEY NPUKDXXFDDZOKR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000078; Organic compounds; Organoheterocyclic compounds; Azoles; Imidazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017085.txt b/BAFG/MSBNK-BAFG-CSL23111017085.txt index 91b29ecc0cb..7425164330a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017085.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017085.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)C1=CN=CN1C(C)C2=CC=CC=C2 CH$IUPAC: InChI=1S/C14H16N2O2/c1-3-18-14(17)13-9-15-10-16(13)11(2)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3 CH$LINK: CAS 33125-97-2 CH$LINK: INCHIKEY NPUKDXXFDDZOKR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000078; Organic compounds; Organoheterocyclic compounds; Azoles; Imidazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017086.txt b/BAFG/MSBNK-BAFG-CSL23111017086.txt index ff8b2c33adf..a2be351ad3c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017086.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017086.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)C1=CN=CN1C(C)C2=CC=CC=C2 CH$IUPAC: InChI=1S/C14H16N2O2/c1-3-18-14(17)13-9-15-10-16(13)11(2)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3 CH$LINK: CAS 33125-97-2 CH$LINK: INCHIKEY NPUKDXXFDDZOKR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000078; Organic compounds; Organoheterocyclic compounds; Azoles; Imidazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017087.txt b/BAFG/MSBNK-BAFG-CSL23111017087.txt index f70235b9ab4..fe64690e6ca 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017087.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017087.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)C1=CN=CN1C(C)C2=CC=CC=C2 CH$IUPAC: InChI=1S/C14H16N2O2/c1-3-18-14(17)13-9-15-10-16(13)11(2)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3 CH$LINK: CAS 33125-97-2 CH$LINK: INCHIKEY NPUKDXXFDDZOKR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000078; Organic compounds; Organoheterocyclic compounds; Azoles; Imidazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017088.txt b/BAFG/MSBNK-BAFG-CSL23111017088.txt index 2c8572d5449..ba86a8da4d2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017088.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017088.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)C1=CN=CN1C(C)C2=CC=CC=C2 CH$IUPAC: InChI=1S/C14H16N2O2/c1-3-18-14(17)13-9-15-10-16(13)11(2)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3 CH$LINK: CAS 33125-97-2 CH$LINK: INCHIKEY NPUKDXXFDDZOKR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000078; Organic compounds; Organoheterocyclic compounds; Azoles; Imidazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017089.txt b/BAFG/MSBNK-BAFG-CSL23111017089.txt index aed4448c4ac..ddc74947d93 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017089.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017089.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)C1=CN=CN1C(C)C2=CC=CC=C2 CH$IUPAC: InChI=1S/C14H16N2O2/c1-3-18-14(17)13-9-15-10-16(13)11(2)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3 CH$LINK: CAS 33125-97-2 CH$LINK: INCHIKEY NPUKDXXFDDZOKR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000078; Organic compounds; Organoheterocyclic compounds; Azoles; Imidazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017090.txt b/BAFG/MSBNK-BAFG-CSL23111017090.txt index 1cd28002391..bcbfb27e2b8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017090.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017090.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)C1=CN=CN1C(C)C2=CC=CC=C2 CH$IUPAC: InChI=1S/C14H16N2O2/c1-3-18-14(17)13-9-15-10-16(13)11(2)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3 CH$LINK: CAS 33125-97-2 CH$LINK: INCHIKEY NPUKDXXFDDZOKR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000078; Organic compounds; Organoheterocyclic compounds; Azoles; Imidazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017091.txt b/BAFG/MSBNK-BAFG-CSL23111017091.txt index b316035074b..c90b49b5318 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017091.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017091.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)C1=CN=CN1C(C)C2=CC=CC=C2 CH$IUPAC: InChI=1S/C14H16N2O2/c1-3-18-14(17)13-9-15-10-16(13)11(2)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3 CH$LINK: CAS 33125-97-2 CH$LINK: INCHIKEY NPUKDXXFDDZOKR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000078; Organic compounds; Organoheterocyclic compounds; Azoles; Imidazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017092.txt b/BAFG/MSBNK-BAFG-CSL23111017092.txt index f847ee5e006..2d0dba1d489 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017092.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017092.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)C1=CN=CN1C(C)C2=CC=CC=C2 CH$IUPAC: InChI=1S/C14H16N2O2/c1-3-18-14(17)13-9-15-10-16(13)11(2)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3 CH$LINK: CAS 33125-97-2 CH$LINK: INCHIKEY NPUKDXXFDDZOKR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000078; Organic compounds; Organoheterocyclic compounds; Azoles; Imidazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017093.txt b/BAFG/MSBNK-BAFG-CSL23111017093.txt index 145e6c20c5a..9fe7e6ba8af 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017093.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017093.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)C1=CN=CN1C(C)C2=CC=CC=C2 CH$IUPAC: InChI=1S/C14H16N2O2/c1-3-18-14(17)13-9-15-10-16(13)11(2)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3 CH$LINK: CAS 33125-97-2 CH$LINK: INCHIKEY NPUKDXXFDDZOKR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000078; Organic compounds; Organoheterocyclic compounds; Azoles; Imidazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017094.txt b/BAFG/MSBNK-BAFG-CSL23111017094.txt index 0f3171bf81f..36b6b71a63f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017094.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017094.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)C1=CN=CN1C(C)C2=CC=CC=C2 CH$IUPAC: InChI=1S/C14H16N2O2/c1-3-18-14(17)13-9-15-10-16(13)11(2)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3 CH$LINK: CAS 33125-97-2 CH$LINK: INCHIKEY NPUKDXXFDDZOKR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000078; Organic compounds; Organoheterocyclic compounds; Azoles; Imidazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017095.txt b/BAFG/MSBNK-BAFG-CSL23111017095.txt index 1207d1f717b..791510b5dc3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017095.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017095.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=C(C=CC(=C1)CCNC(=O)C(C2=CC=C(C=C2)Cl)OCC#C)OCC#C CH$IUPAC: InChI=1S/C23H22ClNO4/c1-4-14-28-20-11-6-17(16-21(20)27-3)12-13-25-23(26)22(29-15-5-2)18-7-9-19(24)10-8-18/h1-2,6-11,16,22H,12-15H2,3H3,(H,25,26) CH$LINK: CAS 374726-62-2 CH$LINK: INCHIKEY KWLVWJPJKJMCSH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002542; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzylethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017096.txt b/BAFG/MSBNK-BAFG-CSL23111017096.txt index 2b8f7927247..e51c3953e45 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017096.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017096.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=C(C=CC(=C1)CCNC(=O)C(C2=CC=C(C=C2)Cl)OCC#C)OCC#C CH$IUPAC: InChI=1S/C23H22ClNO4/c1-4-14-28-20-11-6-17(16-21(20)27-3)12-13-25-23(26)22(29-15-5-2)18-7-9-19(24)10-8-18/h1-2,6-11,16,22H,12-15H2,3H3,(H,25,26) CH$LINK: CAS 374726-62-2 CH$LINK: INCHIKEY KWLVWJPJKJMCSH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002542; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzylethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017097.txt b/BAFG/MSBNK-BAFG-CSL23111017097.txt index 880d2bcdd69..680e6f1a30c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017097.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017097.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=C(C=CC(=C1)CCNC(=O)C(C2=CC=C(C=C2)Cl)OCC#C)OCC#C CH$IUPAC: InChI=1S/C23H22ClNO4/c1-4-14-28-20-11-6-17(16-21(20)27-3)12-13-25-23(26)22(29-15-5-2)18-7-9-19(24)10-8-18/h1-2,6-11,16,22H,12-15H2,3H3,(H,25,26) CH$LINK: CAS 374726-62-2 CH$LINK: INCHIKEY KWLVWJPJKJMCSH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002542; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzylethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017098.txt b/BAFG/MSBNK-BAFG-CSL23111017098.txt index da1d2c4441b..ea0346b358b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017098.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017098.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=C(C=CC(=C1)CCNC(=O)C(C2=CC=C(C=C2)Cl)OCC#C)OCC#C CH$IUPAC: InChI=1S/C23H22ClNO4/c1-4-14-28-20-11-6-17(16-21(20)27-3)12-13-25-23(26)22(29-15-5-2)18-7-9-19(24)10-8-18/h1-2,6-11,16,22H,12-15H2,3H3,(H,25,26) CH$LINK: CAS 374726-62-2 CH$LINK: INCHIKEY KWLVWJPJKJMCSH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002542; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzylethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017099.txt b/BAFG/MSBNK-BAFG-CSL23111017099.txt index b20641b0c77..259f9039c80 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017099.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017099.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=C(C=CC(=C1)CCNC(=O)C(C2=CC=C(C=C2)Cl)OCC#C)OCC#C CH$IUPAC: InChI=1S/C23H22ClNO4/c1-4-14-28-20-11-6-17(16-21(20)27-3)12-13-25-23(26)22(29-15-5-2)18-7-9-19(24)10-8-18/h1-2,6-11,16,22H,12-15H2,3H3,(H,25,26) CH$LINK: CAS 374726-62-2 CH$LINK: INCHIKEY KWLVWJPJKJMCSH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002542; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzylethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017100.txt b/BAFG/MSBNK-BAFG-CSL23111017100.txt index af65fa5238f..c9fe52b62e9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017100.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017100.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=C(C=CC(=C1)CCNC(=O)C(C2=CC=C(C=C2)Cl)OCC#C)OCC#C CH$IUPAC: InChI=1S/C23H22ClNO4/c1-4-14-28-20-11-6-17(16-21(20)27-3)12-13-25-23(26)22(29-15-5-2)18-7-9-19(24)10-8-18/h1-2,6-11,16,22H,12-15H2,3H3,(H,25,26) CH$LINK: CAS 374726-62-2 CH$LINK: INCHIKEY KWLVWJPJKJMCSH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002542; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzylethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017101.txt b/BAFG/MSBNK-BAFG-CSL23111017101.txt index 516cb07dda0..b0f3ba2c26e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017101.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017101.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=C(C=CC(=C1)CCNC(=O)C(C2=CC=C(C=C2)Cl)OCC#C)OCC#C CH$IUPAC: InChI=1S/C23H22ClNO4/c1-4-14-28-20-11-6-17(16-21(20)27-3)12-13-25-23(26)22(29-15-5-2)18-7-9-19(24)10-8-18/h1-2,6-11,16,22H,12-15H2,3H3,(H,25,26) CH$LINK: CAS 374726-62-2 CH$LINK: INCHIKEY KWLVWJPJKJMCSH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002542; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzylethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017102.txt b/BAFG/MSBNK-BAFG-CSL23111017102.txt index 4c33bc04b3a..065e86664e4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017102.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017102.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=C(C=CC(=C1)CCNC(=O)C(C2=CC=C(C=C2)Cl)OCC#C)OCC#C CH$IUPAC: InChI=1S/C23H22ClNO4/c1-4-14-28-20-11-6-17(16-21(20)27-3)12-13-25-23(26)22(29-15-5-2)18-7-9-19(24)10-8-18/h1-2,6-11,16,22H,12-15H2,3H3,(H,25,26) CH$LINK: CAS 374726-62-2 CH$LINK: INCHIKEY KWLVWJPJKJMCSH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002542; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzylethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017103.txt b/BAFG/MSBNK-BAFG-CSL23111017103.txt index a3ea3f4edee..0d8777ff72b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017103.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017103.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=C(C=CC(=C1)CCNC(=O)C(C2=CC=C(C=C2)Cl)OCC#C)OCC#C CH$IUPAC: InChI=1S/C23H22ClNO4/c1-4-14-28-20-11-6-17(16-21(20)27-3)12-13-25-23(26)22(29-15-5-2)18-7-9-19(24)10-8-18/h1-2,6-11,16,22H,12-15H2,3H3,(H,25,26) CH$LINK: CAS 374726-62-2 CH$LINK: INCHIKEY KWLVWJPJKJMCSH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002542; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzylethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017104.txt b/BAFG/MSBNK-BAFG-CSL23111017104.txt index e31aa89d6ee..099aa258d7b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017104.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017104.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=C(C=CC(=C1)CCNC(=O)C(C2=CC=C(C=C2)Cl)OCC#C)OCC#C CH$IUPAC: InChI=1S/C23H22ClNO4/c1-4-14-28-20-11-6-17(16-21(20)27-3)12-13-25-23(26)22(29-15-5-2)18-7-9-19(24)10-8-18/h1-2,6-11,16,22H,12-15H2,3H3,(H,25,26) CH$LINK: CAS 374726-62-2 CH$LINK: INCHIKEY KWLVWJPJKJMCSH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002542; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzylethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017105.txt b/BAFG/MSBNK-BAFG-CSL23111017105.txt index b76ae22c71c..de5c4c7c0a6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017105.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017105.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=C(C=CC(=C1)CCNC(=O)C(C2=CC=C(C=C2)Cl)OCC#C)OCC#C CH$IUPAC: InChI=1S/C23H22ClNO4/c1-4-14-28-20-11-6-17(16-21(20)27-3)12-13-25-23(26)22(29-15-5-2)18-7-9-19(24)10-8-18/h1-2,6-11,16,22H,12-15H2,3H3,(H,25,26) CH$LINK: CAS 374726-62-2 CH$LINK: INCHIKEY KWLVWJPJKJMCSH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002542; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzylethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017106.txt b/BAFG/MSBNK-BAFG-CSL23111017106.txt index 94e53ac4a5f..a2f828527e6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017106.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017106.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=C(C=CC(=C1)CCNC(=O)C(C2=CC=C(C=C2)Cl)OCC#C)OCC#C CH$IUPAC: InChI=1S/C23H22ClNO4/c1-4-14-28-20-11-6-17(16-21(20)27-3)12-13-25-23(26)22(29-15-5-2)18-7-9-19(24)10-8-18/h1-2,6-11,16,22H,12-15H2,3H3,(H,25,26) CH$LINK: CAS 374726-62-2 CH$LINK: INCHIKEY KWLVWJPJKJMCSH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002542; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzylethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017107.txt b/BAFG/MSBNK-BAFG-CSL23111017107.txt index 3ca51bacb1a..875033286cf 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017107.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017107.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=C(C=CC(=C1)CCNC(=O)C(C2=CC=C(C=C2)Cl)OCC#C)OCC#C CH$IUPAC: InChI=1S/C23H22ClNO4/c1-4-14-28-20-11-6-17(16-21(20)27-3)12-13-25-23(26)22(29-15-5-2)18-7-9-19(24)10-8-18/h1-2,6-11,16,22H,12-15H2,3H3,(H,25,26) CH$LINK: CAS 374726-62-2 CH$LINK: INCHIKEY KWLVWJPJKJMCSH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002542; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzylethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017108.txt b/BAFG/MSBNK-BAFG-CSL23111017108.txt index 30ef02c4bfd..8234b0a935e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017108.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017108.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=C(C=CC(=C1)CCNC(=O)C(C2=CC=C(C=C2)Cl)OCC#C)OCC#C CH$IUPAC: InChI=1S/C23H22ClNO4/c1-4-14-28-20-11-6-17(16-21(20)27-3)12-13-25-23(26)22(29-15-5-2)18-7-9-19(24)10-8-18/h1-2,6-11,16,22H,12-15H2,3H3,(H,25,26) CH$LINK: CAS 374726-62-2 CH$LINK: INCHIKEY KWLVWJPJKJMCSH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002542; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzylethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017109.txt b/BAFG/MSBNK-BAFG-CSL23111017109.txt index fc064b38385..c419251e40e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017109.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017109.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=C(C=CC(=C1)CCNC(=O)C(C2=CC=C(C=C2)Cl)OCC#C)OCC#C CH$IUPAC: InChI=1S/C23H22ClNO4/c1-4-14-28-20-11-6-17(16-21(20)27-3)12-13-25-23(26)22(29-15-5-2)18-7-9-19(24)10-8-18/h1-2,6-11,16,22H,12-15H2,3H3,(H,25,26) CH$LINK: CAS 374726-62-2 CH$LINK: INCHIKEY KWLVWJPJKJMCSH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002542; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzylethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017110.txt b/BAFG/MSBNK-BAFG-CSL23111017110.txt index 47be1bc1c67..7793cc18f08 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017110.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017110.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=C(C=CC(=C1)CCNC(=O)C(C2=CC=C(C=C2)Cl)OCC#C)OCC#C CH$IUPAC: InChI=1S/C23H22ClNO4/c1-4-14-28-20-11-6-17(16-21(20)27-3)12-13-25-23(26)22(29-15-5-2)18-7-9-19(24)10-8-18/h1-2,6-11,16,22H,12-15H2,3H3,(H,25,26) CH$LINK: CAS 374726-62-2 CH$LINK: INCHIKEY KWLVWJPJKJMCSH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002542; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzylethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017111.txt b/BAFG/MSBNK-BAFG-CSL23111017111.txt index 5a1ca9e885e..3fcdbc4da4f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017111.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017111.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(SC=N1)CCCl CH$IUPAC: InChI=1S/C6H8ClNS/c1-5-6(2-3-7)9-4-8-5/h4H,2-3H2,1H3 CH$LINK: CAS 533-45-9 CH$LINK: INCHIKEY PCLITLDOTJTVDJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000095; Organic compounds; Organoheterocyclic compounds; Azoles; Thiazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017112.txt b/BAFG/MSBNK-BAFG-CSL23111017112.txt index 83825f7c1ea..1e524688edb 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017112.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017112.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(SC=N1)CCCl CH$IUPAC: InChI=1S/C6H8ClNS/c1-5-6(2-3-7)9-4-8-5/h4H,2-3H2,1H3 CH$LINK: CAS 533-45-9 CH$LINK: INCHIKEY PCLITLDOTJTVDJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000095; Organic compounds; Organoheterocyclic compounds; Azoles; Thiazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017113.txt b/BAFG/MSBNK-BAFG-CSL23111017113.txt index 4284ed3572d..266d0d59bf5 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017113.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017113.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(SC=N1)CCCl CH$IUPAC: InChI=1S/C6H8ClNS/c1-5-6(2-3-7)9-4-8-5/h4H,2-3H2,1H3 CH$LINK: CAS 533-45-9 CH$LINK: INCHIKEY PCLITLDOTJTVDJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000095; Organic compounds; Organoheterocyclic compounds; Azoles; Thiazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017114.txt b/BAFG/MSBNK-BAFG-CSL23111017114.txt index 1ae3205f959..393d3435497 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017114.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017114.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(SC=N1)CCCl CH$IUPAC: InChI=1S/C6H8ClNS/c1-5-6(2-3-7)9-4-8-5/h4H,2-3H2,1H3 CH$LINK: CAS 533-45-9 CH$LINK: INCHIKEY PCLITLDOTJTVDJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000095; Organic compounds; Organoheterocyclic compounds; Azoles; Thiazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017115.txt b/BAFG/MSBNK-BAFG-CSL23111017115.txt index 494585eb69e..00123493884 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017115.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017115.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(SC=N1)CCCl CH$IUPAC: InChI=1S/C6H8ClNS/c1-5-6(2-3-7)9-4-8-5/h4H,2-3H2,1H3 CH$LINK: CAS 533-45-9 CH$LINK: INCHIKEY PCLITLDOTJTVDJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000095; Organic compounds; Organoheterocyclic compounds; Azoles; Thiazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017116.txt b/BAFG/MSBNK-BAFG-CSL23111017116.txt index 0bf0df995de..329a07194ec 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017116.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017116.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(SC=N1)CCCl CH$IUPAC: InChI=1S/C6H8ClNS/c1-5-6(2-3-7)9-4-8-5/h4H,2-3H2,1H3 CH$LINK: CAS 533-45-9 CH$LINK: INCHIKEY PCLITLDOTJTVDJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000095; Organic compounds; Organoheterocyclic compounds; Azoles; Thiazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017117.txt b/BAFG/MSBNK-BAFG-CSL23111017117.txt index 41035881010..3d3d36d63b9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017117.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017117.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(SC=N1)CCCl CH$IUPAC: InChI=1S/C6H8ClNS/c1-5-6(2-3-7)9-4-8-5/h4H,2-3H2,1H3 CH$LINK: CAS 533-45-9 CH$LINK: INCHIKEY PCLITLDOTJTVDJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000095; Organic compounds; Organoheterocyclic compounds; Azoles; Thiazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017118.txt b/BAFG/MSBNK-BAFG-CSL23111017118.txt index 398eb76b1a7..33bf5353181 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017118.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017118.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(SC=N1)CCCl CH$IUPAC: InChI=1S/C6H8ClNS/c1-5-6(2-3-7)9-4-8-5/h4H,2-3H2,1H3 CH$LINK: CAS 533-45-9 CH$LINK: INCHIKEY PCLITLDOTJTVDJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000095; Organic compounds; Organoheterocyclic compounds; Azoles; Thiazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017119.txt b/BAFG/MSBNK-BAFG-CSL23111017119.txt index 115043064f9..2d3ed817820 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017119.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017119.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(SC=N1)CCCl CH$IUPAC: InChI=1S/C6H8ClNS/c1-5-6(2-3-7)9-4-8-5/h4H,2-3H2,1H3 CH$LINK: CAS 533-45-9 CH$LINK: INCHIKEY PCLITLDOTJTVDJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000095; Organic compounds; Organoheterocyclic compounds; Azoles; Thiazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017120.txt b/BAFG/MSBNK-BAFG-CSL23111017120.txt index 7fdce512983..8997660fad0 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017120.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017120.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(SC=N1)CCCl CH$IUPAC: InChI=1S/C6H8ClNS/c1-5-6(2-3-7)9-4-8-5/h4H,2-3H2,1H3 CH$LINK: CAS 533-45-9 CH$LINK: INCHIKEY PCLITLDOTJTVDJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000095; Organic compounds; Organoheterocyclic compounds; Azoles; Thiazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017121.txt b/BAFG/MSBNK-BAFG-CSL23111017121.txt index ba04772d6ac..1c272d432dc 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017121.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017121.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(SC=N1)CCCl CH$IUPAC: InChI=1S/C6H8ClNS/c1-5-6(2-3-7)9-4-8-5/h4H,2-3H2,1H3 CH$LINK: CAS 533-45-9 CH$LINK: INCHIKEY PCLITLDOTJTVDJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000095; Organic compounds; Organoheterocyclic compounds; Azoles; Thiazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017122.txt b/BAFG/MSBNK-BAFG-CSL23111017122.txt index eca041714fa..f2394ea2371 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017122.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017122.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(SC=N1)CCCl CH$IUPAC: InChI=1S/C6H8ClNS/c1-5-6(2-3-7)9-4-8-5/h4H,2-3H2,1H3 CH$LINK: CAS 533-45-9 CH$LINK: INCHIKEY PCLITLDOTJTVDJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000095; Organic compounds; Organoheterocyclic compounds; Azoles; Thiazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017123.txt b/BAFG/MSBNK-BAFG-CSL23111017123.txt index 4ec635ff53c..2300412dc89 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017123.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017123.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(SC=N1)CCCl CH$IUPAC: InChI=1S/C6H8ClNS/c1-5-6(2-3-7)9-4-8-5/h4H,2-3H2,1H3 CH$LINK: CAS 533-45-9 CH$LINK: INCHIKEY PCLITLDOTJTVDJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000095; Organic compounds; Organoheterocyclic compounds; Azoles; Thiazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017124.txt b/BAFG/MSBNK-BAFG-CSL23111017124.txt index 5c7b2a85636..2af22af3e77 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017124.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017124.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(SC=N1)CCCl CH$IUPAC: InChI=1S/C6H8ClNS/c1-5-6(2-3-7)9-4-8-5/h4H,2-3H2,1H3 CH$LINK: CAS 533-45-9 CH$LINK: INCHIKEY PCLITLDOTJTVDJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000095; Organic compounds; Organoheterocyclic compounds; Azoles; Thiazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017125.txt b/BAFG/MSBNK-BAFG-CSL23111017125.txt index 4a4c9761a1e..9e8ded43bab 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017125.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017125.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(SC=N1)CCCl CH$IUPAC: InChI=1S/C6H8ClNS/c1-5-6(2-3-7)9-4-8-5/h4H,2-3H2,1H3 CH$LINK: CAS 533-45-9 CH$LINK: INCHIKEY PCLITLDOTJTVDJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000095; Organic compounds; Organoheterocyclic compounds; Azoles; Thiazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017126.txt b/BAFG/MSBNK-BAFG-CSL23111017126.txt index 6c135bb8a56..f403ef58a48 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017126.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017126.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(SC=N1)CCCl CH$IUPAC: InChI=1S/C6H8ClNS/c1-5-6(2-3-7)9-4-8-5/h4H,2-3H2,1H3 CH$LINK: CAS 533-45-9 CH$LINK: INCHIKEY PCLITLDOTJTVDJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000095; Organic compounds; Organoheterocyclic compounds; Azoles; Thiazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017127.txt b/BAFG/MSBNK-BAFG-CSL23111017127.txt index 6d296f09f2b..ec337ad51c1 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017127.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017127.txt @@ -15,6 +15,7 @@ CH$SMILES: CNCC1CCCCC1(C2=CC(=CC=C2)OC)O CH$IUPAC: InChI=1S/C15H23NO2/c1-16-11-13-6-3-4-9-15(13,17)12-7-5-8-14(10-12)18-2/h5,7-8,10,13,16-17H,3-4,6,9,11H2,1-2H3 CH$LINK: CAS 73806-55-0 CH$LINK: INCHIKEY VUMQHLSPUAFKKK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000138; Organic compounds; Benzenoids; Phenol ethers; Anisoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017128.txt b/BAFG/MSBNK-BAFG-CSL23111017128.txt index 758023209c4..3401fe186a4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017128.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017128.txt @@ -15,6 +15,7 @@ CH$SMILES: CNCC1CCCCC1(C2=CC(=CC=C2)OC)O CH$IUPAC: InChI=1S/C15H23NO2/c1-16-11-13-6-3-4-9-15(13,17)12-7-5-8-14(10-12)18-2/h5,7-8,10,13,16-17H,3-4,6,9,11H2,1-2H3 CH$LINK: CAS 73806-55-0 CH$LINK: INCHIKEY VUMQHLSPUAFKKK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000138; Organic compounds; Benzenoids; Phenol ethers; Anisoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017129.txt b/BAFG/MSBNK-BAFG-CSL23111017129.txt index d350c3d188a..e075b74dc59 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017129.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017129.txt @@ -15,6 +15,7 @@ CH$SMILES: CNCC1CCCCC1(C2=CC(=CC=C2)OC)O CH$IUPAC: InChI=1S/C15H23NO2/c1-16-11-13-6-3-4-9-15(13,17)12-7-5-8-14(10-12)18-2/h5,7-8,10,13,16-17H,3-4,6,9,11H2,1-2H3 CH$LINK: CAS 73806-55-0 CH$LINK: INCHIKEY VUMQHLSPUAFKKK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000138; Organic compounds; Benzenoids; Phenol ethers; Anisoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017130.txt b/BAFG/MSBNK-BAFG-CSL23111017130.txt index 5dc18dc7d85..06935485e26 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017130.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017130.txt @@ -15,6 +15,7 @@ CH$SMILES: CNCC1CCCCC1(C2=CC(=CC=C2)OC)O CH$IUPAC: InChI=1S/C15H23NO2/c1-16-11-13-6-3-4-9-15(13,17)12-7-5-8-14(10-12)18-2/h5,7-8,10,13,16-17H,3-4,6,9,11H2,1-2H3 CH$LINK: CAS 73806-55-0 CH$LINK: INCHIKEY VUMQHLSPUAFKKK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000138; Organic compounds; Benzenoids; Phenol ethers; Anisoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017131.txt b/BAFG/MSBNK-BAFG-CSL23111017131.txt index 8cebdcc55b0..17f31277135 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017131.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017131.txt @@ -15,6 +15,7 @@ CH$SMILES: CNCC1CCCCC1(C2=CC(=CC=C2)OC)O CH$IUPAC: InChI=1S/C15H23NO2/c1-16-11-13-6-3-4-9-15(13,17)12-7-5-8-14(10-12)18-2/h5,7-8,10,13,16-17H,3-4,6,9,11H2,1-2H3 CH$LINK: CAS 73806-55-0 CH$LINK: INCHIKEY VUMQHLSPUAFKKK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000138; Organic compounds; Benzenoids; Phenol ethers; Anisoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017132.txt b/BAFG/MSBNK-BAFG-CSL23111017132.txt index a09932118b3..deeb9dda913 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017132.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017132.txt @@ -15,6 +15,7 @@ CH$SMILES: CNCC1CCCCC1(C2=CC(=CC=C2)OC)O CH$IUPAC: InChI=1S/C15H23NO2/c1-16-11-13-6-3-4-9-15(13,17)12-7-5-8-14(10-12)18-2/h5,7-8,10,13,16-17H,3-4,6,9,11H2,1-2H3 CH$LINK: CAS 73806-55-0 CH$LINK: INCHIKEY VUMQHLSPUAFKKK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000138; Organic compounds; Benzenoids; Phenol ethers; Anisoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017133.txt b/BAFG/MSBNK-BAFG-CSL23111017133.txt index c7f20e3de47..2a9c8589889 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017133.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017133.txt @@ -15,6 +15,7 @@ CH$SMILES: CNCC1CCCCC1(C2=CC(=CC=C2)OC)O CH$IUPAC: InChI=1S/C15H23NO2/c1-16-11-13-6-3-4-9-15(13,17)12-7-5-8-14(10-12)18-2/h5,7-8,10,13,16-17H,3-4,6,9,11H2,1-2H3 CH$LINK: CAS 73806-55-0 CH$LINK: INCHIKEY VUMQHLSPUAFKKK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000138; Organic compounds; Benzenoids; Phenol ethers; Anisoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017134.txt b/BAFG/MSBNK-BAFG-CSL23111017134.txt index e9305931dcb..7b6fe36bc1f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017134.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017134.txt @@ -15,6 +15,7 @@ CH$SMILES: CNCC1CCCCC1(C2=CC(=CC=C2)OC)O CH$IUPAC: InChI=1S/C15H23NO2/c1-16-11-13-6-3-4-9-15(13,17)12-7-5-8-14(10-12)18-2/h5,7-8,10,13,16-17H,3-4,6,9,11H2,1-2H3 CH$LINK: CAS 73806-55-0 CH$LINK: INCHIKEY VUMQHLSPUAFKKK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000138; Organic compounds; Benzenoids; Phenol ethers; Anisoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017135.txt b/BAFG/MSBNK-BAFG-CSL23111017135.txt index a818e24ea22..64d53be6831 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017135.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017135.txt @@ -15,6 +15,7 @@ CH$SMILES: CNCC1CCCCC1(C2=CC(=CC=C2)OC)O CH$IUPAC: InChI=1S/C15H23NO2/c1-16-11-13-6-3-4-9-15(13,17)12-7-5-8-14(10-12)18-2/h5,7-8,10,13,16-17H,3-4,6,9,11H2,1-2H3 CH$LINK: CAS 73806-55-0 CH$LINK: INCHIKEY VUMQHLSPUAFKKK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000138; Organic compounds; Benzenoids; Phenol ethers; Anisoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017136.txt b/BAFG/MSBNK-BAFG-CSL23111017136.txt index 2eaced14ed3..730e32b0968 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017136.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017136.txt @@ -15,6 +15,7 @@ CH$SMILES: CNCC1CCCCC1(C2=CC(=CC=C2)OC)O CH$IUPAC: InChI=1S/C15H23NO2/c1-16-11-13-6-3-4-9-15(13,17)12-7-5-8-14(10-12)18-2/h5,7-8,10,13,16-17H,3-4,6,9,11H2,1-2H3 CH$LINK: CAS 73806-55-0 CH$LINK: INCHIKEY VUMQHLSPUAFKKK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000138; Organic compounds; Benzenoids; Phenol ethers; Anisoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017137.txt b/BAFG/MSBNK-BAFG-CSL23111017137.txt index 612e5b2aff9..d484da2e801 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017137.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017137.txt @@ -15,6 +15,7 @@ CH$SMILES: CNCC1CCCCC1(C2=CC(=CC=C2)OC)O CH$IUPAC: InChI=1S/C15H23NO2/c1-16-11-13-6-3-4-9-15(13,17)12-7-5-8-14(10-12)18-2/h5,7-8,10,13,16-17H,3-4,6,9,11H2,1-2H3 CH$LINK: CAS 73806-55-0 CH$LINK: INCHIKEY VUMQHLSPUAFKKK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000138; Organic compounds; Benzenoids; Phenol ethers; Anisoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017138.txt b/BAFG/MSBNK-BAFG-CSL23111017138.txt index 788864c2e98..12a42b98972 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017138.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017138.txt @@ -15,6 +15,7 @@ CH$SMILES: CNCC1CCCCC1(C2=CC(=CC=C2)OC)O CH$IUPAC: InChI=1S/C15H23NO2/c1-16-11-13-6-3-4-9-15(13,17)12-7-5-8-14(10-12)18-2/h5,7-8,10,13,16-17H,3-4,6,9,11H2,1-2H3 CH$LINK: CAS 73806-55-0 CH$LINK: INCHIKEY VUMQHLSPUAFKKK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000138; Organic compounds; Benzenoids; Phenol ethers; Anisoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017139.txt b/BAFG/MSBNK-BAFG-CSL23111017139.txt index 34829d0e930..ff0a5cc7fe6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017139.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017139.txt @@ -15,6 +15,7 @@ CH$SMILES: CNCC1CCCCC1(C2=CC(=CC=C2)OC)O CH$IUPAC: InChI=1S/C15H23NO2/c1-16-11-13-6-3-4-9-15(13,17)12-7-5-8-14(10-12)18-2/h5,7-8,10,13,16-17H,3-4,6,9,11H2,1-2H3 CH$LINK: CAS 73806-55-0 CH$LINK: INCHIKEY VUMQHLSPUAFKKK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000138; Organic compounds; Benzenoids; Phenol ethers; Anisoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017140.txt b/BAFG/MSBNK-BAFG-CSL23111017140.txt index 384bb4ac250..516566d6c68 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017140.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017140.txt @@ -15,6 +15,7 @@ CH$SMILES: CNCC1CCCCC1(C2=CC(=CC=C2)OC)O CH$IUPAC: InChI=1S/C15H23NO2/c1-16-11-13-6-3-4-9-15(13,17)12-7-5-8-14(10-12)18-2/h5,7-8,10,13,16-17H,3-4,6,9,11H2,1-2H3 CH$LINK: CAS 73806-55-0 CH$LINK: INCHIKEY VUMQHLSPUAFKKK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000138; Organic compounds; Benzenoids; Phenol ethers; Anisoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017141.txt b/BAFG/MSBNK-BAFG-CSL23111017141.txt index aed45bf0f97..c0d75600603 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017141.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017141.txt @@ -15,6 +15,7 @@ CH$SMILES: CNCC1CCCCC1(C2=CC(=CC=C2)OC)O CH$IUPAC: InChI=1S/C15H23NO2/c1-16-11-13-6-3-4-9-15(13,17)12-7-5-8-14(10-12)18-2/h5,7-8,10,13,16-17H,3-4,6,9,11H2,1-2H3 CH$LINK: CAS 73806-55-0 CH$LINK: INCHIKEY VUMQHLSPUAFKKK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000138; Organic compounds; Benzenoids; Phenol ethers; Anisoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017142.txt b/BAFG/MSBNK-BAFG-CSL23111017142.txt index 1390edc259a..c015710e254 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017142.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017142.txt @@ -15,6 +15,7 @@ CH$SMILES: CNCC1CCCCC1(C2=CC(=CC=C2)OC)O CH$IUPAC: InChI=1S/C15H23NO2/c1-16-11-13-6-3-4-9-15(13,17)12-7-5-8-14(10-12)18-2/h5,7-8,10,13,16-17H,3-4,6,9,11H2,1-2H3 CH$LINK: CAS 73806-55-0 CH$LINK: INCHIKEY VUMQHLSPUAFKKK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000138; Organic compounds; Benzenoids; Phenol ethers; Anisoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017143.txt b/BAFG/MSBNK-BAFG-CSL23111017143.txt index 43208be922f..e98a9974c37 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017143.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017143.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(=NC(=N1)NC2=CC=CC=C2)C3CC3 CH$IUPAC: InChI=1S/C14H15N3/c1-10-9-13(11-7-8-11)17-14(15-10)16-12-5-3-2-4-6-12/h2-6,9,11H,7-8H2,1H3,(H,15,16,17) CH$LINK: CAS 121552-61-2 CH$LINK: INCHIKEY HAORKNGNJCEJBX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000284; Organic compounds; Benzenoids; Benzene and substituted derivatives; Aniline and substituted anilines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017144.txt b/BAFG/MSBNK-BAFG-CSL23111017144.txt index 15d1bd1e355..329e03c696d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017144.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017144.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(=NC(=N1)NC2=CC=CC=C2)C3CC3 CH$IUPAC: InChI=1S/C14H15N3/c1-10-9-13(11-7-8-11)17-14(15-10)16-12-5-3-2-4-6-12/h2-6,9,11H,7-8H2,1H3,(H,15,16,17) CH$LINK: CAS 121552-61-2 CH$LINK: INCHIKEY HAORKNGNJCEJBX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000284; Organic compounds; Benzenoids; Benzene and substituted derivatives; Aniline and substituted anilines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017145.txt b/BAFG/MSBNK-BAFG-CSL23111017145.txt index d5269e1328b..eafcdd2b0d3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017145.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017145.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(=NC(=N1)NC2=CC=CC=C2)C3CC3 CH$IUPAC: InChI=1S/C14H15N3/c1-10-9-13(11-7-8-11)17-14(15-10)16-12-5-3-2-4-6-12/h2-6,9,11H,7-8H2,1H3,(H,15,16,17) CH$LINK: CAS 121552-61-2 CH$LINK: INCHIKEY HAORKNGNJCEJBX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000284; Organic compounds; Benzenoids; Benzene and substituted derivatives; Aniline and substituted anilines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017146.txt b/BAFG/MSBNK-BAFG-CSL23111017146.txt index 4189ff192b5..17c61802610 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017146.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017146.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(=NC(=N1)NC2=CC=CC=C2)C3CC3 CH$IUPAC: InChI=1S/C14H15N3/c1-10-9-13(11-7-8-11)17-14(15-10)16-12-5-3-2-4-6-12/h2-6,9,11H,7-8H2,1H3,(H,15,16,17) CH$LINK: CAS 121552-61-2 CH$LINK: INCHIKEY HAORKNGNJCEJBX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000284; Organic compounds; Benzenoids; Benzene and substituted derivatives; Aniline and substituted anilines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017147.txt b/BAFG/MSBNK-BAFG-CSL23111017147.txt index f0fbe08518f..51c9178630f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017147.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017147.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(=NC(=N1)NC2=CC=CC=C2)C3CC3 CH$IUPAC: InChI=1S/C14H15N3/c1-10-9-13(11-7-8-11)17-14(15-10)16-12-5-3-2-4-6-12/h2-6,9,11H,7-8H2,1H3,(H,15,16,17) CH$LINK: CAS 121552-61-2 CH$LINK: INCHIKEY HAORKNGNJCEJBX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000284; Organic compounds; Benzenoids; Benzene and substituted derivatives; Aniline and substituted anilines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017148.txt b/BAFG/MSBNK-BAFG-CSL23111017148.txt index 485fa7dea8b..12e52bfacfd 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017148.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017148.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(=NC(=N1)NC2=CC=CC=C2)C3CC3 CH$IUPAC: InChI=1S/C14H15N3/c1-10-9-13(11-7-8-11)17-14(15-10)16-12-5-3-2-4-6-12/h2-6,9,11H,7-8H2,1H3,(H,15,16,17) CH$LINK: CAS 121552-61-2 CH$LINK: INCHIKEY HAORKNGNJCEJBX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000284; Organic compounds; Benzenoids; Benzene and substituted derivatives; Aniline and substituted anilines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017149.txt b/BAFG/MSBNK-BAFG-CSL23111017149.txt index a252d697a15..72e5b14ae51 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017149.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017149.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(=NC(=N1)NC2=CC=CC=C2)C3CC3 CH$IUPAC: InChI=1S/C14H15N3/c1-10-9-13(11-7-8-11)17-14(15-10)16-12-5-3-2-4-6-12/h2-6,9,11H,7-8H2,1H3,(H,15,16,17) CH$LINK: CAS 121552-61-2 CH$LINK: INCHIKEY HAORKNGNJCEJBX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000284; Organic compounds; Benzenoids; Benzene and substituted derivatives; Aniline and substituted anilines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017150.txt b/BAFG/MSBNK-BAFG-CSL23111017150.txt index 4afcb1cd476..7ac620b04e9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017150.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017150.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(=NC(=N1)NC2=CC=CC=C2)C3CC3 CH$IUPAC: InChI=1S/C14H15N3/c1-10-9-13(11-7-8-11)17-14(15-10)16-12-5-3-2-4-6-12/h2-6,9,11H,7-8H2,1H3,(H,15,16,17) CH$LINK: CAS 121552-61-2 CH$LINK: INCHIKEY HAORKNGNJCEJBX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000284; Organic compounds; Benzenoids; Benzene and substituted derivatives; Aniline and substituted anilines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017151.txt b/BAFG/MSBNK-BAFG-CSL23111017151.txt index d9fa432ebe9..96e302e7fcb 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017151.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017151.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(=NC(=N1)NC2=CC=CC=C2)C3CC3 CH$IUPAC: InChI=1S/C14H15N3/c1-10-9-13(11-7-8-11)17-14(15-10)16-12-5-3-2-4-6-12/h2-6,9,11H,7-8H2,1H3,(H,15,16,17) CH$LINK: CAS 121552-61-2 CH$LINK: INCHIKEY HAORKNGNJCEJBX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000284; Organic compounds; Benzenoids; Benzene and substituted derivatives; Aniline and substituted anilines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017152.txt b/BAFG/MSBNK-BAFG-CSL23111017152.txt index 47ecac8eaee..edab6838d06 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017152.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017152.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(=NC(=N1)NC2=CC=CC=C2)C3CC3 CH$IUPAC: InChI=1S/C14H15N3/c1-10-9-13(11-7-8-11)17-14(15-10)16-12-5-3-2-4-6-12/h2-6,9,11H,7-8H2,1H3,(H,15,16,17) CH$LINK: CAS 121552-61-2 CH$LINK: INCHIKEY HAORKNGNJCEJBX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000284; Organic compounds; Benzenoids; Benzene and substituted derivatives; Aniline and substituted anilines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017153.txt b/BAFG/MSBNK-BAFG-CSL23111017153.txt index b47068694e0..df0a14078af 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017153.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017153.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(=NC(=N1)NC2=CC=CC=C2)C3CC3 CH$IUPAC: InChI=1S/C14H15N3/c1-10-9-13(11-7-8-11)17-14(15-10)16-12-5-3-2-4-6-12/h2-6,9,11H,7-8H2,1H3,(H,15,16,17) CH$LINK: CAS 121552-61-2 CH$LINK: INCHIKEY HAORKNGNJCEJBX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000284; Organic compounds; Benzenoids; Benzene and substituted derivatives; Aniline and substituted anilines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017154.txt b/BAFG/MSBNK-BAFG-CSL23111017154.txt index 9dcadff0a88..94cfe568bba 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017154.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017154.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(=NC(=N1)NC2=CC=CC=C2)C3CC3 CH$IUPAC: InChI=1S/C14H15N3/c1-10-9-13(11-7-8-11)17-14(15-10)16-12-5-3-2-4-6-12/h2-6,9,11H,7-8H2,1H3,(H,15,16,17) CH$LINK: CAS 121552-61-2 CH$LINK: INCHIKEY HAORKNGNJCEJBX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000284; Organic compounds; Benzenoids; Benzene and substituted derivatives; Aniline and substituted anilines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017155.txt b/BAFG/MSBNK-BAFG-CSL23111017155.txt index 1e580ac2d7b..968fd106ba3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017155.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017155.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(=NC(=N1)NC2=CC=CC=C2)C3CC3 CH$IUPAC: InChI=1S/C14H15N3/c1-10-9-13(11-7-8-11)17-14(15-10)16-12-5-3-2-4-6-12/h2-6,9,11H,7-8H2,1H3,(H,15,16,17) CH$LINK: CAS 121552-61-2 CH$LINK: INCHIKEY HAORKNGNJCEJBX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000284; Organic compounds; Benzenoids; Benzene and substituted derivatives; Aniline and substituted anilines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017156.txt b/BAFG/MSBNK-BAFG-CSL23111017156.txt index 8b952a4811e..e493dfa813e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017156.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017156.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(=NC(=N1)NC2=CC=CC=C2)C3CC3 CH$IUPAC: InChI=1S/C14H15N3/c1-10-9-13(11-7-8-11)17-14(15-10)16-12-5-3-2-4-6-12/h2-6,9,11H,7-8H2,1H3,(H,15,16,17) CH$LINK: CAS 121552-61-2 CH$LINK: INCHIKEY HAORKNGNJCEJBX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000284; Organic compounds; Benzenoids; Benzene and substituted derivatives; Aniline and substituted anilines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017157.txt b/BAFG/MSBNK-BAFG-CSL23111017157.txt index f7b6b81e8c0..4ea8f662630 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017157.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017157.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(=NC(=N1)NC2=CC=CC=C2)C3CC3 CH$IUPAC: InChI=1S/C14H15N3/c1-10-9-13(11-7-8-11)17-14(15-10)16-12-5-3-2-4-6-12/h2-6,9,11H,7-8H2,1H3,(H,15,16,17) CH$LINK: CAS 121552-61-2 CH$LINK: INCHIKEY HAORKNGNJCEJBX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000284; Organic compounds; Benzenoids; Benzene and substituted derivatives; Aniline and substituted anilines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017158.txt b/BAFG/MSBNK-BAFG-CSL23111017158.txt index 73575a43a22..2b3c5b6d993 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017158.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017158.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(=NC(=N1)NC2=CC=CC=C2)C3CC3 CH$IUPAC: InChI=1S/C14H15N3/c1-10-9-13(11-7-8-11)17-14(15-10)16-12-5-3-2-4-6-12/h2-6,9,11H,7-8H2,1H3,(H,15,16,17) CH$LINK: CAS 121552-61-2 CH$LINK: INCHIKEY HAORKNGNJCEJBX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000284; Organic compounds; Benzenoids; Benzene and substituted derivatives; Aniline and substituted anilines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017159.txt b/BAFG/MSBNK-BAFG-CSL23111017159.txt index 7c3ba82d614..b51440f7a79 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017159.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017159.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)CC(C)NC1=CC(=O)C(=CC1=O)NC2=CC=CC=C2 CH$IUPAC: InChI=1S/C18H22N2O2/c1-12(2)9-13(3)19-15-10-18(22)16(11-17(15)21)20-14-7-5-4-6-8-14/h4-8,10-13,19-20H,9H2,1-3H3 CH$LINK: CAS 2754428-18-5 CH$LINK: INCHIKEY UBMGKRIXKUIXFQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017160.txt b/BAFG/MSBNK-BAFG-CSL23111017160.txt index ed9758fdf9f..4093064e82a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017160.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017160.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)CC(C)NC1=CC(=O)C(=CC1=O)NC2=CC=CC=C2 CH$IUPAC: InChI=1S/C18H22N2O2/c1-12(2)9-13(3)19-15-10-18(22)16(11-17(15)21)20-14-7-5-4-6-8-14/h4-8,10-13,19-20H,9H2,1-3H3 CH$LINK: CAS 2754428-18-5 CH$LINK: INCHIKEY UBMGKRIXKUIXFQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017161.txt b/BAFG/MSBNK-BAFG-CSL23111017161.txt index 2b0a5c61e24..62cc3a5a203 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017161.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017161.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)CC(C)NC1=CC(=O)C(=CC1=O)NC2=CC=CC=C2 CH$IUPAC: InChI=1S/C18H22N2O2/c1-12(2)9-13(3)19-15-10-18(22)16(11-17(15)21)20-14-7-5-4-6-8-14/h4-8,10-13,19-20H,9H2,1-3H3 CH$LINK: CAS 2754428-18-5 CH$LINK: INCHIKEY UBMGKRIXKUIXFQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017162.txt b/BAFG/MSBNK-BAFG-CSL23111017162.txt index dc13d4a3be5..82e93fd29e6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017162.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017162.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)CC(C)NC1=CC(=O)C(=CC1=O)NC2=CC=CC=C2 CH$IUPAC: InChI=1S/C18H22N2O2/c1-12(2)9-13(3)19-15-10-18(22)16(11-17(15)21)20-14-7-5-4-6-8-14/h4-8,10-13,19-20H,9H2,1-3H3 CH$LINK: CAS 2754428-18-5 CH$LINK: INCHIKEY UBMGKRIXKUIXFQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017163.txt b/BAFG/MSBNK-BAFG-CSL23111017163.txt index 70401c9d2bb..a32e56fb2ac 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017163.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017163.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)CC(C)NC1=CC(=O)C(=CC1=O)NC2=CC=CC=C2 CH$IUPAC: InChI=1S/C18H22N2O2/c1-12(2)9-13(3)19-15-10-18(22)16(11-17(15)21)20-14-7-5-4-6-8-14/h4-8,10-13,19-20H,9H2,1-3H3 CH$LINK: CAS 2754428-18-5 CH$LINK: INCHIKEY UBMGKRIXKUIXFQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017164.txt b/BAFG/MSBNK-BAFG-CSL23111017164.txt index fbfa4d758ed..48c93f67d81 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017164.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017164.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)CC(C)NC1=CC(=O)C(=CC1=O)NC2=CC=CC=C2 CH$IUPAC: InChI=1S/C18H22N2O2/c1-12(2)9-13(3)19-15-10-18(22)16(11-17(15)21)20-14-7-5-4-6-8-14/h4-8,10-13,19-20H,9H2,1-3H3 CH$LINK: CAS 2754428-18-5 CH$LINK: INCHIKEY UBMGKRIXKUIXFQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017165.txt b/BAFG/MSBNK-BAFG-CSL23111017165.txt index c05789544ff..b32b0850b61 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017165.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017165.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)CC(C)NC1=CC(=O)C(=CC1=O)NC2=CC=CC=C2 CH$IUPAC: InChI=1S/C18H22N2O2/c1-12(2)9-13(3)19-15-10-18(22)16(11-17(15)21)20-14-7-5-4-6-8-14/h4-8,10-13,19-20H,9H2,1-3H3 CH$LINK: CAS 2754428-18-5 CH$LINK: INCHIKEY UBMGKRIXKUIXFQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017166.txt b/BAFG/MSBNK-BAFG-CSL23111017166.txt index 2171f6113f5..db9c72728e5 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017166.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017166.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)CC(C)NC1=CC(=O)C(=CC1=O)NC2=CC=CC=C2 CH$IUPAC: InChI=1S/C18H22N2O2/c1-12(2)9-13(3)19-15-10-18(22)16(11-17(15)21)20-14-7-5-4-6-8-14/h4-8,10-13,19-20H,9H2,1-3H3 CH$LINK: CAS 2754428-18-5 CH$LINK: INCHIKEY UBMGKRIXKUIXFQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017167.txt b/BAFG/MSBNK-BAFG-CSL23111017167.txt index 2e63e858289..6bcfcb12e81 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017167.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017167.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)CC(C)NC1=CC(=O)C(=CC1=O)NC2=CC=CC=C2 CH$IUPAC: InChI=1S/C18H22N2O2/c1-12(2)9-13(3)19-15-10-18(22)16(11-17(15)21)20-14-7-5-4-6-8-14/h4-8,10-13,19-20H,9H2,1-3H3 CH$LINK: CAS 2754428-18-5 CH$LINK: INCHIKEY UBMGKRIXKUIXFQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017168.txt b/BAFG/MSBNK-BAFG-CSL23111017168.txt index e55594590ad..3f7b3ee50d7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017168.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017168.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)CC(C)NC1=CC(=O)C(=CC1=O)NC2=CC=CC=C2 CH$IUPAC: InChI=1S/C18H22N2O2/c1-12(2)9-13(3)19-15-10-18(22)16(11-17(15)21)20-14-7-5-4-6-8-14/h4-8,10-13,19-20H,9H2,1-3H3 CH$LINK: CAS 2754428-18-5 CH$LINK: INCHIKEY UBMGKRIXKUIXFQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017169.txt b/BAFG/MSBNK-BAFG-CSL23111017169.txt index 1082817c8ef..463d430ae82 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017169.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017169.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)CC(C)NC1=CC(=O)C(=CC1=O)NC2=CC=CC=C2 CH$IUPAC: InChI=1S/C18H22N2O2/c1-12(2)9-13(3)19-15-10-18(22)16(11-17(15)21)20-14-7-5-4-6-8-14/h4-8,10-13,19-20H,9H2,1-3H3 CH$LINK: CAS 2754428-18-5 CH$LINK: INCHIKEY UBMGKRIXKUIXFQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017170.txt b/BAFG/MSBNK-BAFG-CSL23111017170.txt index 69f2471d7dd..e0ddf85538b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017170.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017170.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)CC(C)NC1=CC(=O)C(=CC1=O)NC2=CC=CC=C2 CH$IUPAC: InChI=1S/C18H22N2O2/c1-12(2)9-13(3)19-15-10-18(22)16(11-17(15)21)20-14-7-5-4-6-8-14/h4-8,10-13,19-20H,9H2,1-3H3 CH$LINK: CAS 2754428-18-5 CH$LINK: INCHIKEY UBMGKRIXKUIXFQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017171.txt b/BAFG/MSBNK-BAFG-CSL23111017171.txt index 288f2999e82..0387293aa19 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017171.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017171.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)CC(C)NC1=CC(=O)C(=CC1=O)NC2=CC=CC=C2 CH$IUPAC: InChI=1S/C18H22N2O2/c1-12(2)9-13(3)19-15-10-18(22)16(11-17(15)21)20-14-7-5-4-6-8-14/h4-8,10-13,19-20H,9H2,1-3H3 CH$LINK: CAS 2754428-18-5 CH$LINK: INCHIKEY UBMGKRIXKUIXFQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017172.txt b/BAFG/MSBNK-BAFG-CSL23111017172.txt index f73899f8eb7..d2b2a94adf8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017172.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017172.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)CC(C)NC1=CC(=O)C(=CC1=O)NC2=CC=CC=C2 CH$IUPAC: InChI=1S/C18H22N2O2/c1-12(2)9-13(3)19-15-10-18(22)16(11-17(15)21)20-14-7-5-4-6-8-14/h4-8,10-13,19-20H,9H2,1-3H3 CH$LINK: CAS 2754428-18-5 CH$LINK: INCHIKEY UBMGKRIXKUIXFQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017173.txt b/BAFG/MSBNK-BAFG-CSL23111017173.txt index 1fff5cbbc20..d618c5db9ac 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017173.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017173.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)CC(C)NC1=CC(=O)C(=CC1=O)NC2=CC=CC=C2 CH$IUPAC: InChI=1S/C18H22N2O2/c1-12(2)9-13(3)19-15-10-18(22)16(11-17(15)21)20-14-7-5-4-6-8-14/h4-8,10-13,19-20H,9H2,1-3H3 CH$LINK: CAS 2754428-18-5 CH$LINK: INCHIKEY UBMGKRIXKUIXFQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017174.txt b/BAFG/MSBNK-BAFG-CSL23111017174.txt index fc6fa9c2ff9..39e2c914979 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017174.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017174.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)CC(C)NC1=CC(=O)C(=CC1=O)NC2=CC=CC=C2 CH$IUPAC: InChI=1S/C18H22N2O2/c1-12(2)9-13(3)19-15-10-18(22)16(11-17(15)21)20-14-7-5-4-6-8-14/h4-8,10-13,19-20H,9H2,1-3H3 CH$LINK: CAS 2754428-18-5 CH$LINK: INCHIKEY UBMGKRIXKUIXFQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017175.txt b/BAFG/MSBNK-BAFG-CSL23111017175.txt index f7ca6d363b8..fcf0ea9725f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017175.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017175.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)N1C(=O)c2ccccc2NS1(=O)=O CH$IUPAC: InChI=1S/C10H12N2O3S/c1-7(2)12-10(13)8-5-3-4-6-9(8)11-16(12,14)15/h3-7,11H,1-2H3 CH$LINK: CAS 25057-89-0 CH$LINK: INCHIKEY ZOMSMJKLGFBRBS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002448; Organic compounds; Benzenoids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017176.txt b/BAFG/MSBNK-BAFG-CSL23111017176.txt index 2627314868b..021025df3c8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017176.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017176.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)N1C(=O)c2ccccc2NS1(=O)=O CH$IUPAC: InChI=1S/C10H12N2O3S/c1-7(2)12-10(13)8-5-3-4-6-9(8)11-16(12,14)15/h3-7,11H,1-2H3 CH$LINK: CAS 25057-89-0 CH$LINK: INCHIKEY ZOMSMJKLGFBRBS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002448; Organic compounds; Benzenoids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017177.txt b/BAFG/MSBNK-BAFG-CSL23111017177.txt index 51865156459..aa38e7efb06 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017177.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017177.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)N1C(=O)c2ccccc2NS1(=O)=O CH$IUPAC: InChI=1S/C10H12N2O3S/c1-7(2)12-10(13)8-5-3-4-6-9(8)11-16(12,14)15/h3-7,11H,1-2H3 CH$LINK: CAS 25057-89-0 CH$LINK: INCHIKEY ZOMSMJKLGFBRBS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002448; Organic compounds; Benzenoids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017178.txt b/BAFG/MSBNK-BAFG-CSL23111017178.txt index bb600ee7752..83a71d6eef6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017178.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017178.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)N1C(=O)c2ccccc2NS1(=O)=O CH$IUPAC: InChI=1S/C10H12N2O3S/c1-7(2)12-10(13)8-5-3-4-6-9(8)11-16(12,14)15/h3-7,11H,1-2H3 CH$LINK: CAS 25057-89-0 CH$LINK: INCHIKEY ZOMSMJKLGFBRBS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002448; Organic compounds; Benzenoids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017179.txt b/BAFG/MSBNK-BAFG-CSL23111017179.txt index 92c2b5cbd5f..a110f75f6fb 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017179.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017179.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)N1C(=O)c2ccccc2NS1(=O)=O CH$IUPAC: InChI=1S/C10H12N2O3S/c1-7(2)12-10(13)8-5-3-4-6-9(8)11-16(12,14)15/h3-7,11H,1-2H3 CH$LINK: CAS 25057-89-0 CH$LINK: INCHIKEY ZOMSMJKLGFBRBS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002448; Organic compounds; Benzenoids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017180.txt b/BAFG/MSBNK-BAFG-CSL23111017180.txt index 66e96c39cb3..bf8e40f1154 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017180.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017180.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)N1C(=O)c2ccccc2NS1(=O)=O CH$IUPAC: InChI=1S/C10H12N2O3S/c1-7(2)12-10(13)8-5-3-4-6-9(8)11-16(12,14)15/h3-7,11H,1-2H3 CH$LINK: CAS 25057-89-0 CH$LINK: INCHIKEY ZOMSMJKLGFBRBS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002448; Organic compounds; Benzenoids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017181.txt b/BAFG/MSBNK-BAFG-CSL23111017181.txt index 1c17847f910..68630332573 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017181.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017181.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)N1C(=O)c2ccccc2NS1(=O)=O CH$IUPAC: InChI=1S/C10H12N2O3S/c1-7(2)12-10(13)8-5-3-4-6-9(8)11-16(12,14)15/h3-7,11H,1-2H3 CH$LINK: CAS 25057-89-0 CH$LINK: INCHIKEY ZOMSMJKLGFBRBS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002448; Organic compounds; Benzenoids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017182.txt b/BAFG/MSBNK-BAFG-CSL23111017182.txt index 9fdac92c0df..2a9aef09a18 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017182.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017182.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)N1C(=O)c2ccccc2NS1(=O)=O CH$IUPAC: InChI=1S/C10H12N2O3S/c1-7(2)12-10(13)8-5-3-4-6-9(8)11-16(12,14)15/h3-7,11H,1-2H3 CH$LINK: CAS 25057-89-0 CH$LINK: INCHIKEY ZOMSMJKLGFBRBS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002448; Organic compounds; Benzenoids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017183.txt b/BAFG/MSBNK-BAFG-CSL23111017183.txt index 15df7cb5d59..9e73480ce92 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017183.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017183.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)N1C(=O)c2ccccc2NS1(=O)=O CH$IUPAC: InChI=1S/C10H12N2O3S/c1-7(2)12-10(13)8-5-3-4-6-9(8)11-16(12,14)15/h3-7,11H,1-2H3 CH$LINK: CAS 25057-89-0 CH$LINK: INCHIKEY ZOMSMJKLGFBRBS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002448; Organic compounds; Benzenoids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017184.txt b/BAFG/MSBNK-BAFG-CSL23111017184.txt index f2abe3f57e4..77c37a63ab5 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017184.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017184.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)N1C(=O)c2ccccc2NS1(=O)=O CH$IUPAC: InChI=1S/C10H12N2O3S/c1-7(2)12-10(13)8-5-3-4-6-9(8)11-16(12,14)15/h3-7,11H,1-2H3 CH$LINK: CAS 25057-89-0 CH$LINK: INCHIKEY ZOMSMJKLGFBRBS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002448; Organic compounds; Benzenoids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017185.txt b/BAFG/MSBNK-BAFG-CSL23111017185.txt index 80e0284ae70..534b1f2acfa 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017185.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017185.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)N1C(=O)c2ccccc2NS1(=O)=O CH$IUPAC: InChI=1S/C10H12N2O3S/c1-7(2)12-10(13)8-5-3-4-6-9(8)11-16(12,14)15/h3-7,11H,1-2H3 CH$LINK: CAS 25057-89-0 CH$LINK: INCHIKEY ZOMSMJKLGFBRBS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002448; Organic compounds; Benzenoids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017186.txt b/BAFG/MSBNK-BAFG-CSL23111017186.txt index 62bde60dc48..0b8715e1196 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017186.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017186.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)N1C(=O)c2ccccc2NS1(=O)=O CH$IUPAC: InChI=1S/C10H12N2O3S/c1-7(2)12-10(13)8-5-3-4-6-9(8)11-16(12,14)15/h3-7,11H,1-2H3 CH$LINK: CAS 25057-89-0 CH$LINK: INCHIKEY ZOMSMJKLGFBRBS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002448; Organic compounds; Benzenoids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017187.txt b/BAFG/MSBNK-BAFG-CSL23111017187.txt index 08ad3ae8ad8..73e792fb61d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017187.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017187.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)N1C(=O)c2ccccc2NS1(=O)=O CH$IUPAC: InChI=1S/C10H12N2O3S/c1-7(2)12-10(13)8-5-3-4-6-9(8)11-16(12,14)15/h3-7,11H,1-2H3 CH$LINK: CAS 25057-89-0 CH$LINK: INCHIKEY ZOMSMJKLGFBRBS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002448; Organic compounds; Benzenoids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017188.txt b/BAFG/MSBNK-BAFG-CSL23111017188.txt index 5ce23ce250e..442afcec95c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017188.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017188.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)N1C(=O)c2ccccc2NS1(=O)=O CH$IUPAC: InChI=1S/C10H12N2O3S/c1-7(2)12-10(13)8-5-3-4-6-9(8)11-16(12,14)15/h3-7,11H,1-2H3 CH$LINK: CAS 25057-89-0 CH$LINK: INCHIKEY ZOMSMJKLGFBRBS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002448; Organic compounds; Benzenoids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017189.txt b/BAFG/MSBNK-BAFG-CSL23111017189.txt index 67764fd965e..92387d1faa7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017189.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017189.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)N1C(=O)c2ccccc2NS1(=O)=O CH$IUPAC: InChI=1S/C10H12N2O3S/c1-7(2)12-10(13)8-5-3-4-6-9(8)11-16(12,14)15/h3-7,11H,1-2H3 CH$LINK: CAS 25057-89-0 CH$LINK: INCHIKEY ZOMSMJKLGFBRBS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002448; Organic compounds; Benzenoids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017190.txt b/BAFG/MSBNK-BAFG-CSL23111017190.txt index 7d618e1c131..4a0bb093bfb 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017190.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017190.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)N1C(=O)c2ccccc2NS1(=O)=O CH$IUPAC: InChI=1S/C10H12N2O3S/c1-7(2)12-10(13)8-5-3-4-6-9(8)11-16(12,14)15/h3-7,11H,1-2H3 CH$LINK: CAS 25057-89-0 CH$LINK: INCHIKEY ZOMSMJKLGFBRBS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002448; Organic compounds; Benzenoids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017191.txt b/BAFG/MSBNK-BAFG-CSL23111017191.txt index 9b3789c1abd..4d40ded4566 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017191.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017191.txt @@ -15,6 +15,7 @@ CH$SMILES: CS(=O)(=O)C1=CC(=C(C=C1)C(=O)C2C(=O)CCCC2=O)[N+](=O)[O-] CH$IUPAC: InChI=1S/C14H13NO7S/c1-23(21,22)8-5-6-9(10(7-8)15(19)20)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3 CH$LINK: CAS 104206-82-8 CH$LINK: INCHIKEY KPUREKXXPHOJQT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017192.txt b/BAFG/MSBNK-BAFG-CSL23111017192.txt index dde16f94d00..5197deee481 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017192.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017192.txt @@ -15,6 +15,7 @@ CH$SMILES: CS(=O)(=O)C1=CC(=C(C=C1)C(=O)C2C(=O)CCCC2=O)[N+](=O)[O-] CH$IUPAC: InChI=1S/C14H13NO7S/c1-23(21,22)8-5-6-9(10(7-8)15(19)20)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3 CH$LINK: CAS 104206-82-8 CH$LINK: INCHIKEY KPUREKXXPHOJQT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017193.txt b/BAFG/MSBNK-BAFG-CSL23111017193.txt index c4bae469a76..73fc419b746 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017193.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017193.txt @@ -15,6 +15,7 @@ CH$SMILES: CS(=O)(=O)C1=CC(=C(C=C1)C(=O)C2C(=O)CCCC2=O)[N+](=O)[O-] CH$IUPAC: InChI=1S/C14H13NO7S/c1-23(21,22)8-5-6-9(10(7-8)15(19)20)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3 CH$LINK: CAS 104206-82-8 CH$LINK: INCHIKEY KPUREKXXPHOJQT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017194.txt b/BAFG/MSBNK-BAFG-CSL23111017194.txt index ea6b0ec5085..3e18a07e3cd 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017194.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017194.txt @@ -15,6 +15,7 @@ CH$SMILES: CS(=O)(=O)C1=CC(=C(C=C1)C(=O)C2C(=O)CCCC2=O)[N+](=O)[O-] CH$IUPAC: InChI=1S/C14H13NO7S/c1-23(21,22)8-5-6-9(10(7-8)15(19)20)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3 CH$LINK: CAS 104206-82-8 CH$LINK: INCHIKEY KPUREKXXPHOJQT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017195.txt b/BAFG/MSBNK-BAFG-CSL23111017195.txt index a9143a8f9e8..3711f7acc78 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017195.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017195.txt @@ -15,6 +15,7 @@ CH$SMILES: CS(=O)(=O)C1=CC(=C(C=C1)C(=O)C2C(=O)CCCC2=O)[N+](=O)[O-] CH$IUPAC: InChI=1S/C14H13NO7S/c1-23(21,22)8-5-6-9(10(7-8)15(19)20)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3 CH$LINK: CAS 104206-82-8 CH$LINK: INCHIKEY KPUREKXXPHOJQT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017196.txt b/BAFG/MSBNK-BAFG-CSL23111017196.txt index cecf65a1f96..369a80346d4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017196.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017196.txt @@ -15,6 +15,7 @@ CH$SMILES: CS(=O)(=O)C1=CC(=C(C=C1)C(=O)C2C(=O)CCCC2=O)[N+](=O)[O-] CH$IUPAC: InChI=1S/C14H13NO7S/c1-23(21,22)8-5-6-9(10(7-8)15(19)20)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3 CH$LINK: CAS 104206-82-8 CH$LINK: INCHIKEY KPUREKXXPHOJQT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017197.txt b/BAFG/MSBNK-BAFG-CSL23111017197.txt index fd551b06d0a..1a241a97d12 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017197.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017197.txt @@ -15,6 +15,7 @@ CH$SMILES: CS(=O)(=O)C1=CC(=C(C=C1)C(=O)C2C(=O)CCCC2=O)[N+](=O)[O-] CH$IUPAC: InChI=1S/C14H13NO7S/c1-23(21,22)8-5-6-9(10(7-8)15(19)20)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3 CH$LINK: CAS 104206-82-8 CH$LINK: INCHIKEY KPUREKXXPHOJQT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017198.txt b/BAFG/MSBNK-BAFG-CSL23111017198.txt index 844972708b9..ebdfa08e924 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017198.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017198.txt @@ -15,6 +15,7 @@ CH$SMILES: CS(=O)(=O)C1=CC(=C(C=C1)C(=O)C2C(=O)CCCC2=O)[N+](=O)[O-] CH$IUPAC: InChI=1S/C14H13NO7S/c1-23(21,22)8-5-6-9(10(7-8)15(19)20)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3 CH$LINK: CAS 104206-82-8 CH$LINK: INCHIKEY KPUREKXXPHOJQT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017199.txt b/BAFG/MSBNK-BAFG-CSL23111017199.txt index 2de98095843..007a9363d5f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017199.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017199.txt @@ -15,6 +15,7 @@ CH$SMILES: CS(=O)(=O)C1=CC(=C(C=C1)C(=O)C2C(=O)CCCC2=O)[N+](=O)[O-] CH$IUPAC: InChI=1S/C14H13NO7S/c1-23(21,22)8-5-6-9(10(7-8)15(19)20)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3 CH$LINK: CAS 104206-82-8 CH$LINK: INCHIKEY KPUREKXXPHOJQT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017200.txt b/BAFG/MSBNK-BAFG-CSL23111017200.txt index 170555d44af..cb802dacf2b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017200.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017200.txt @@ -15,6 +15,7 @@ CH$SMILES: CS(=O)(=O)C1=CC(=C(C=C1)C(=O)C2C(=O)CCCC2=O)[N+](=O)[O-] CH$IUPAC: InChI=1S/C14H13NO7S/c1-23(21,22)8-5-6-9(10(7-8)15(19)20)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3 CH$LINK: CAS 104206-82-8 CH$LINK: INCHIKEY KPUREKXXPHOJQT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017201.txt b/BAFG/MSBNK-BAFG-CSL23111017201.txt index 5a6bee25998..2b7c78ed4d9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017201.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017201.txt @@ -15,6 +15,7 @@ CH$SMILES: CS(=O)(=O)C1=CC(=C(C=C1)C(=O)C2C(=O)CCCC2=O)[N+](=O)[O-] CH$IUPAC: InChI=1S/C14H13NO7S/c1-23(21,22)8-5-6-9(10(7-8)15(19)20)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3 CH$LINK: CAS 104206-82-8 CH$LINK: INCHIKEY KPUREKXXPHOJQT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017202.txt b/BAFG/MSBNK-BAFG-CSL23111017202.txt index a99531b87e8..e1af5432d7b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017202.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017202.txt @@ -15,6 +15,7 @@ CH$SMILES: CS(=O)(=O)C1=CC(=C(C=C1)C(=O)C2C(=O)CCCC2=O)[N+](=O)[O-] CH$IUPAC: InChI=1S/C14H13NO7S/c1-23(21,22)8-5-6-9(10(7-8)15(19)20)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3 CH$LINK: CAS 104206-82-8 CH$LINK: INCHIKEY KPUREKXXPHOJQT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017203.txt b/BAFG/MSBNK-BAFG-CSL23111017203.txt index 98df4c242f6..f3934578dfa 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017203.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017203.txt @@ -15,6 +15,7 @@ CH$SMILES: CS(=O)(=O)C1=CC(=C(C=C1)C(=O)C2C(=O)CCCC2=O)[N+](=O)[O-] CH$IUPAC: InChI=1S/C14H13NO7S/c1-23(21,22)8-5-6-9(10(7-8)15(19)20)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3 CH$LINK: CAS 104206-82-8 CH$LINK: INCHIKEY KPUREKXXPHOJQT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017204.txt b/BAFG/MSBNK-BAFG-CSL23111017204.txt index aba27860232..7e29af4a414 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017204.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017204.txt @@ -15,6 +15,7 @@ CH$SMILES: CS(=O)(=O)C1=CC(=C(C=C1)C(=O)C2C(=O)CCCC2=O)[N+](=O)[O-] CH$IUPAC: InChI=1S/C14H13NO7S/c1-23(21,22)8-5-6-9(10(7-8)15(19)20)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3 CH$LINK: CAS 104206-82-8 CH$LINK: INCHIKEY KPUREKXXPHOJQT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017205.txt b/BAFG/MSBNK-BAFG-CSL23111017205.txt index 3630aaed90f..d005626a3dc 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017205.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017205.txt @@ -15,6 +15,7 @@ CH$SMILES: CS(=O)(=O)C1=CC(=C(C=C1)C(=O)C2C(=O)CCCC2=O)[N+](=O)[O-] CH$IUPAC: InChI=1S/C14H13NO7S/c1-23(21,22)8-5-6-9(10(7-8)15(19)20)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3 CH$LINK: CAS 104206-82-8 CH$LINK: INCHIKEY KPUREKXXPHOJQT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017206.txt b/BAFG/MSBNK-BAFG-CSL23111017206.txt index 02b956f2d3d..293fdce363b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017206.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017206.txt @@ -15,6 +15,7 @@ CH$SMILES: CS(=O)(=O)C1=CC(=C(C=C1)C(=O)C2C(=O)CCCC2=O)[N+](=O)[O-] CH$IUPAC: InChI=1S/C14H13NO7S/c1-23(21,22)8-5-6-9(10(7-8)15(19)20)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3 CH$LINK: CAS 104206-82-8 CH$LINK: INCHIKEY KPUREKXXPHOJQT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017207.txt b/BAFG/MSBNK-BAFG-CSL23111017207.txt index 7c76fbf59d6..db95cfe7ad2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017207.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017207.txt @@ -15,6 +15,7 @@ CH$SMILES: Cn1cc(c(n1)C(F)F)C(=O)Nc2ccccc2c3cc(c(c(c3)F)F)F CH$IUPAC: InChI=1S/C18H12F5N3O/c1-26-8-11(16(25-26)17(22)23)18(27)24-14-5-3-2-4-10(14)9-6-12(19)15(21)13(20)7-9/h2-8,17H,1H3,(H,24,27) CH$LINK: CAS 907204-31-3 CH$LINK: INCHIKEY SXSGXWCSHSVPGB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017208.txt b/BAFG/MSBNK-BAFG-CSL23111017208.txt index 209a0afa5fb..2876528df84 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017208.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017208.txt @@ -15,6 +15,7 @@ CH$SMILES: Cn1cc(c(n1)C(F)F)C(=O)Nc2ccccc2c3cc(c(c(c3)F)F)F CH$IUPAC: InChI=1S/C18H12F5N3O/c1-26-8-11(16(25-26)17(22)23)18(27)24-14-5-3-2-4-10(14)9-6-12(19)15(21)13(20)7-9/h2-8,17H,1H3,(H,24,27) CH$LINK: CAS 907204-31-3 CH$LINK: INCHIKEY SXSGXWCSHSVPGB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017209.txt b/BAFG/MSBNK-BAFG-CSL23111017209.txt index a9bac0e45fe..577739963ca 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017209.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017209.txt @@ -15,6 +15,7 @@ CH$SMILES: Cn1cc(c(n1)C(F)F)C(=O)Nc2ccccc2c3cc(c(c(c3)F)F)F CH$IUPAC: InChI=1S/C18H12F5N3O/c1-26-8-11(16(25-26)17(22)23)18(27)24-14-5-3-2-4-10(14)9-6-12(19)15(21)13(20)7-9/h2-8,17H,1H3,(H,24,27) CH$LINK: CAS 907204-31-3 CH$LINK: INCHIKEY SXSGXWCSHSVPGB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017210.txt b/BAFG/MSBNK-BAFG-CSL23111017210.txt index 9fd20a95add..42040ce4c41 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017210.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017210.txt @@ -15,6 +15,7 @@ CH$SMILES: Cn1cc(c(n1)C(F)F)C(=O)Nc2ccccc2c3cc(c(c(c3)F)F)F CH$IUPAC: InChI=1S/C18H12F5N3O/c1-26-8-11(16(25-26)17(22)23)18(27)24-14-5-3-2-4-10(14)9-6-12(19)15(21)13(20)7-9/h2-8,17H,1H3,(H,24,27) CH$LINK: CAS 907204-31-3 CH$LINK: INCHIKEY SXSGXWCSHSVPGB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017211.txt b/BAFG/MSBNK-BAFG-CSL23111017211.txt index f5d94990085..9d1eb2aca03 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017211.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017211.txt @@ -15,6 +15,7 @@ CH$SMILES: Cn1cc(c(n1)C(F)F)C(=O)Nc2ccccc2c3cc(c(c(c3)F)F)F CH$IUPAC: InChI=1S/C18H12F5N3O/c1-26-8-11(16(25-26)17(22)23)18(27)24-14-5-3-2-4-10(14)9-6-12(19)15(21)13(20)7-9/h2-8,17H,1H3,(H,24,27) CH$LINK: CAS 907204-31-3 CH$LINK: INCHIKEY SXSGXWCSHSVPGB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017212.txt b/BAFG/MSBNK-BAFG-CSL23111017212.txt index bc26ab97107..bde3c06f42d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017212.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017212.txt @@ -15,6 +15,7 @@ CH$SMILES: Cn1cc(c(n1)C(F)F)C(=O)Nc2ccccc2c3cc(c(c(c3)F)F)F CH$IUPAC: InChI=1S/C18H12F5N3O/c1-26-8-11(16(25-26)17(22)23)18(27)24-14-5-3-2-4-10(14)9-6-12(19)15(21)13(20)7-9/h2-8,17H,1H3,(H,24,27) CH$LINK: CAS 907204-31-3 CH$LINK: INCHIKEY SXSGXWCSHSVPGB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017213.txt b/BAFG/MSBNK-BAFG-CSL23111017213.txt index be71531d45e..8a65d62dff7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017213.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017213.txt @@ -15,6 +15,7 @@ CH$SMILES: Cn1cc(c(n1)C(F)F)C(=O)Nc2ccccc2c3cc(c(c(c3)F)F)F CH$IUPAC: InChI=1S/C18H12F5N3O/c1-26-8-11(16(25-26)17(22)23)18(27)24-14-5-3-2-4-10(14)9-6-12(19)15(21)13(20)7-9/h2-8,17H,1H3,(H,24,27) CH$LINK: CAS 907204-31-3 CH$LINK: INCHIKEY SXSGXWCSHSVPGB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017214.txt b/BAFG/MSBNK-BAFG-CSL23111017214.txt index 4d8b36adba9..ad59abfd47f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017214.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017214.txt @@ -15,6 +15,7 @@ CH$SMILES: Cn1cc(c(n1)C(F)F)C(=O)Nc2ccccc2c3cc(c(c(c3)F)F)F CH$IUPAC: InChI=1S/C18H12F5N3O/c1-26-8-11(16(25-26)17(22)23)18(27)24-14-5-3-2-4-10(14)9-6-12(19)15(21)13(20)7-9/h2-8,17H,1H3,(H,24,27) CH$LINK: CAS 907204-31-3 CH$LINK: INCHIKEY SXSGXWCSHSVPGB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017215.txt b/BAFG/MSBNK-BAFG-CSL23111017215.txt index bdaf4cc3d8f..d9924d280d4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017215.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017215.txt @@ -15,6 +15,7 @@ CH$SMILES: Cn1cc(c(n1)C(F)F)C(=O)Nc2ccccc2c3cc(c(c(c3)F)F)F CH$IUPAC: InChI=1S/C18H12F5N3O/c1-26-8-11(16(25-26)17(22)23)18(27)24-14-5-3-2-4-10(14)9-6-12(19)15(21)13(20)7-9/h2-8,17H,1H3,(H,24,27) CH$LINK: CAS 907204-31-3 CH$LINK: INCHIKEY SXSGXWCSHSVPGB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017216.txt b/BAFG/MSBNK-BAFG-CSL23111017216.txt index cab2e04c350..f3324c8bc3c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017216.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017216.txt @@ -15,6 +15,7 @@ CH$SMILES: Cn1cc(c(n1)C(F)F)C(=O)Nc2ccccc2c3cc(c(c(c3)F)F)F CH$IUPAC: InChI=1S/C18H12F5N3O/c1-26-8-11(16(25-26)17(22)23)18(27)24-14-5-3-2-4-10(14)9-6-12(19)15(21)13(20)7-9/h2-8,17H,1H3,(H,24,27) CH$LINK: CAS 907204-31-3 CH$LINK: INCHIKEY SXSGXWCSHSVPGB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017217.txt b/BAFG/MSBNK-BAFG-CSL23111017217.txt index b9b497182b0..44dd2a36a85 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017217.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017217.txt @@ -15,6 +15,7 @@ CH$SMILES: Cn1cc(c(n1)C(F)F)C(=O)Nc2ccccc2c3cc(c(c(c3)F)F)F CH$IUPAC: InChI=1S/C18H12F5N3O/c1-26-8-11(16(25-26)17(22)23)18(27)24-14-5-3-2-4-10(14)9-6-12(19)15(21)13(20)7-9/h2-8,17H,1H3,(H,24,27) CH$LINK: CAS 907204-31-3 CH$LINK: INCHIKEY SXSGXWCSHSVPGB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017218.txt b/BAFG/MSBNK-BAFG-CSL23111017218.txt index c4d4f379930..4f6cad5c687 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017218.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017218.txt @@ -15,6 +15,7 @@ CH$SMILES: Cn1cc(c(n1)C(F)F)C(=O)Nc2ccccc2c3cc(c(c(c3)F)F)F CH$IUPAC: InChI=1S/C18H12F5N3O/c1-26-8-11(16(25-26)17(22)23)18(27)24-14-5-3-2-4-10(14)9-6-12(19)15(21)13(20)7-9/h2-8,17H,1H3,(H,24,27) CH$LINK: CAS 907204-31-3 CH$LINK: INCHIKEY SXSGXWCSHSVPGB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017219.txt b/BAFG/MSBNK-BAFG-CSL23111017219.txt index 1355d250d52..8e759d5890a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017219.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017219.txt @@ -15,6 +15,7 @@ CH$SMILES: Cn1cc(c(n1)C(F)F)C(=O)Nc2ccccc2c3cc(c(c(c3)F)F)F CH$IUPAC: InChI=1S/C18H12F5N3O/c1-26-8-11(16(25-26)17(22)23)18(27)24-14-5-3-2-4-10(14)9-6-12(19)15(21)13(20)7-9/h2-8,17H,1H3,(H,24,27) CH$LINK: CAS 907204-31-3 CH$LINK: INCHIKEY SXSGXWCSHSVPGB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017220.txt b/BAFG/MSBNK-BAFG-CSL23111017220.txt index f96bc8d0bbb..bfbd91ee729 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017220.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017220.txt @@ -15,6 +15,7 @@ CH$SMILES: Cn1cc(c(n1)C(F)F)C(=O)Nc2ccccc2c3cc(c(c(c3)F)F)F CH$IUPAC: InChI=1S/C18H12F5N3O/c1-26-8-11(16(25-26)17(22)23)18(27)24-14-5-3-2-4-10(14)9-6-12(19)15(21)13(20)7-9/h2-8,17H,1H3,(H,24,27) CH$LINK: CAS 907204-31-3 CH$LINK: INCHIKEY SXSGXWCSHSVPGB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017221.txt b/BAFG/MSBNK-BAFG-CSL23111017221.txt index 380052f58e8..0a0e7f772e9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017221.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017221.txt @@ -15,6 +15,7 @@ CH$SMILES: Cn1cc(c(n1)C(F)F)C(=O)Nc2ccccc2c3cc(c(c(c3)F)F)F CH$IUPAC: InChI=1S/C18H12F5N3O/c1-26-8-11(16(25-26)17(22)23)18(27)24-14-5-3-2-4-10(14)9-6-12(19)15(21)13(20)7-9/h2-8,17H,1H3,(H,24,27) CH$LINK: CAS 907204-31-3 CH$LINK: INCHIKEY SXSGXWCSHSVPGB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017222.txt b/BAFG/MSBNK-BAFG-CSL23111017222.txt index 57cc016b54b..dd95c8e5e4d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017222.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017222.txt @@ -15,6 +15,7 @@ CH$SMILES: Cn1cc(c(n1)C(F)F)C(=O)Nc2ccccc2c3cc(c(c(c3)F)F)F CH$IUPAC: InChI=1S/C18H12F5N3O/c1-26-8-11(16(25-26)17(22)23)18(27)24-14-5-3-2-4-10(14)9-6-12(19)15(21)13(20)7-9/h2-8,17H,1H3,(H,24,27) CH$LINK: CAS 907204-31-3 CH$LINK: INCHIKEY SXSGXWCSHSVPGB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017223.txt b/BAFG/MSBNK-BAFG-CSL23111017223.txt index 3916838bdf6..d730dfd6e7c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017223.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017223.txt @@ -15,6 +15,7 @@ CH$SMILES: c1cc(c(cc1Cl)Cl)OCC(=O)O CH$IUPAC: InChI=1S/C8H6Cl2O3/c9-5-1-2-7(6(10)3-5)13-4-8(11)12/h1-3H,4H2,(H,11,12) CH$LINK: CAS 94-75-7 CH$LINK: INCHIKEY OVSKIKFHRZPJSS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000417; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenoxyacetic acid derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017224.txt b/BAFG/MSBNK-BAFG-CSL23111017224.txt index 0e9f52e2667..52863fb7058 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017224.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017224.txt @@ -15,6 +15,7 @@ CH$SMILES: c1cc(c(cc1Cl)Cl)OCC(=O)O CH$IUPAC: InChI=1S/C8H6Cl2O3/c9-5-1-2-7(6(10)3-5)13-4-8(11)12/h1-3H,4H2,(H,11,12) CH$LINK: CAS 94-75-7 CH$LINK: INCHIKEY OVSKIKFHRZPJSS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000417; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenoxyacetic acid derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017225.txt b/BAFG/MSBNK-BAFG-CSL23111017225.txt index 04bbafb11c4..f700cd9afe0 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017225.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017225.txt @@ -15,6 +15,7 @@ CH$SMILES: c1cc(c(cc1Cl)Cl)OCC(=O)O CH$IUPAC: InChI=1S/C8H6Cl2O3/c9-5-1-2-7(6(10)3-5)13-4-8(11)12/h1-3H,4H2,(H,11,12) CH$LINK: CAS 94-75-7 CH$LINK: INCHIKEY OVSKIKFHRZPJSS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000417; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenoxyacetic acid derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017226.txt b/BAFG/MSBNK-BAFG-CSL23111017226.txt index f4c4dbeacfe..8d095a1ecb6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017226.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017226.txt @@ -15,6 +15,7 @@ CH$SMILES: c1cc(c(cc1Cl)Cl)OCC(=O)O CH$IUPAC: InChI=1S/C8H6Cl2O3/c9-5-1-2-7(6(10)3-5)13-4-8(11)12/h1-3H,4H2,(H,11,12) CH$LINK: CAS 94-75-7 CH$LINK: INCHIKEY OVSKIKFHRZPJSS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000417; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenoxyacetic acid derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017227.txt b/BAFG/MSBNK-BAFG-CSL23111017227.txt index ac70d16185d..69d04315a2b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017227.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017227.txt @@ -15,6 +15,7 @@ CH$SMILES: c1cc(c(cc1Cl)Cl)OCC(=O)O CH$IUPAC: InChI=1S/C8H6Cl2O3/c9-5-1-2-7(6(10)3-5)13-4-8(11)12/h1-3H,4H2,(H,11,12) CH$LINK: CAS 94-75-7 CH$LINK: INCHIKEY OVSKIKFHRZPJSS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000417; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenoxyacetic acid derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017228.txt b/BAFG/MSBNK-BAFG-CSL23111017228.txt index 1840888f269..c91725238bf 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017228.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017228.txt @@ -15,6 +15,7 @@ CH$SMILES: c1cc(c(cc1Cl)Cl)OCC(=O)O CH$IUPAC: InChI=1S/C8H6Cl2O3/c9-5-1-2-7(6(10)3-5)13-4-8(11)12/h1-3H,4H2,(H,11,12) CH$LINK: CAS 94-75-7 CH$LINK: INCHIKEY OVSKIKFHRZPJSS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000417; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenoxyacetic acid derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017229.txt b/BAFG/MSBNK-BAFG-CSL23111017229.txt index db4f42304a4..5ed2e59f54b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017229.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017229.txt @@ -15,6 +15,7 @@ CH$SMILES: c1cc(c(cc1Cl)Cl)OCC(=O)O CH$IUPAC: InChI=1S/C8H6Cl2O3/c9-5-1-2-7(6(10)3-5)13-4-8(11)12/h1-3H,4H2,(H,11,12) CH$LINK: CAS 94-75-7 CH$LINK: INCHIKEY OVSKIKFHRZPJSS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000417; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenoxyacetic acid derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017230.txt b/BAFG/MSBNK-BAFG-CSL23111017230.txt index 91170d57f8f..5d9f0e1e961 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017230.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017230.txt @@ -15,6 +15,7 @@ CH$SMILES: c1cc(c(cc1Cl)Cl)OCC(=O)O CH$IUPAC: InChI=1S/C8H6Cl2O3/c9-5-1-2-7(6(10)3-5)13-4-8(11)12/h1-3H,4H2,(H,11,12) CH$LINK: CAS 94-75-7 CH$LINK: INCHIKEY OVSKIKFHRZPJSS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000417; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenoxyacetic acid derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017231.txt b/BAFG/MSBNK-BAFG-CSL23111017231.txt index 1ae1d13c61c..3cdcf75ae7a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017231.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017231.txt @@ -15,6 +15,7 @@ CH$SMILES: c1cc(c(cc1Cl)Cl)OCC(=O)O CH$IUPAC: InChI=1S/C8H6Cl2O3/c9-5-1-2-7(6(10)3-5)13-4-8(11)12/h1-3H,4H2,(H,11,12) CH$LINK: CAS 94-75-7 CH$LINK: INCHIKEY OVSKIKFHRZPJSS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000417; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenoxyacetic acid derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017232.txt b/BAFG/MSBNK-BAFG-CSL23111017232.txt index 2d9139efc47..25d44ed50d2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017232.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017232.txt @@ -15,6 +15,7 @@ CH$SMILES: c1cc(c(cc1Cl)Cl)OCC(=O)O CH$IUPAC: InChI=1S/C8H6Cl2O3/c9-5-1-2-7(6(10)3-5)13-4-8(11)12/h1-3H,4H2,(H,11,12) CH$LINK: CAS 94-75-7 CH$LINK: INCHIKEY OVSKIKFHRZPJSS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000417; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenoxyacetic acid derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017233.txt b/BAFG/MSBNK-BAFG-CSL23111017233.txt index 21060377841..65195ea88c2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017233.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017233.txt @@ -15,6 +15,7 @@ CH$SMILES: c1cc(c(cc1Cl)Cl)OCC(=O)O CH$IUPAC: InChI=1S/C8H6Cl2O3/c9-5-1-2-7(6(10)3-5)13-4-8(11)12/h1-3H,4H2,(H,11,12) CH$LINK: CAS 94-75-7 CH$LINK: INCHIKEY OVSKIKFHRZPJSS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000417; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenoxyacetic acid derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017234.txt b/BAFG/MSBNK-BAFG-CSL23111017234.txt index a2a072eb85b..7f5428b51ed 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017234.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017234.txt @@ -15,6 +15,7 @@ CH$SMILES: c1cc(c(cc1Cl)Cl)OCC(=O)O CH$IUPAC: InChI=1S/C8H6Cl2O3/c9-5-1-2-7(6(10)3-5)13-4-8(11)12/h1-3H,4H2,(H,11,12) CH$LINK: CAS 94-75-7 CH$LINK: INCHIKEY OVSKIKFHRZPJSS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000417; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenoxyacetic acid derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017235.txt b/BAFG/MSBNK-BAFG-CSL23111017235.txt index 30d781f5b87..8edca0b0707 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017235.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017235.txt @@ -15,6 +15,7 @@ CH$SMILES: c1cc(c(cc1Cl)Cl)OCC(=O)O CH$IUPAC: InChI=1S/C8H6Cl2O3/c9-5-1-2-7(6(10)3-5)13-4-8(11)12/h1-3H,4H2,(H,11,12) CH$LINK: CAS 94-75-7 CH$LINK: INCHIKEY OVSKIKFHRZPJSS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000417; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenoxyacetic acid derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017236.txt b/BAFG/MSBNK-BAFG-CSL23111017236.txt index c6adaedc20f..07be5d00f03 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017236.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017236.txt @@ -15,6 +15,7 @@ CH$SMILES: c1cc(c(cc1Cl)Cl)OCC(=O)O CH$IUPAC: InChI=1S/C8H6Cl2O3/c9-5-1-2-7(6(10)3-5)13-4-8(11)12/h1-3H,4H2,(H,11,12) CH$LINK: CAS 94-75-7 CH$LINK: INCHIKEY OVSKIKFHRZPJSS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000417; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenoxyacetic acid derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017237.txt b/BAFG/MSBNK-BAFG-CSL23111017237.txt index ca2f24e5a9e..c01a3163f70 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017237.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017237.txt @@ -15,6 +15,7 @@ CH$SMILES: c1cc(c(cc1Cl)Cl)OCC(=O)O CH$IUPAC: InChI=1S/C8H6Cl2O3/c9-5-1-2-7(6(10)3-5)13-4-8(11)12/h1-3H,4H2,(H,11,12) CH$LINK: CAS 94-75-7 CH$LINK: INCHIKEY OVSKIKFHRZPJSS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000417; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenoxyacetic acid derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017238.txt b/BAFG/MSBNK-BAFG-CSL23111017238.txt index af4672c4248..9e7a6438788 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017238.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017238.txt @@ -15,6 +15,7 @@ CH$SMILES: c1cc(c(cc1Cl)Cl)OCC(=O)O CH$IUPAC: InChI=1S/C8H6Cl2O3/c9-5-1-2-7(6(10)3-5)13-4-8(11)12/h1-3H,4H2,(H,11,12) CH$LINK: CAS 94-75-7 CH$LINK: INCHIKEY OVSKIKFHRZPJSS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000417; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenoxyacetic acid derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017239.txt b/BAFG/MSBNK-BAFG-CSL23111017239.txt index 4d9fbad6c33..886674aa49c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017239.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017239.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cccc(c1N(Cn2cccn2)C(=O)CS(=O)(=O)O)C CH$IUPAC: InChI=1S/C14H17N3O4S/c1-11-5-3-6-12(2)14(11)17(10-16-8-4-7-15-16)13(18)9-22(19,20)21/h3-8H,9-10H2,1-2H3,(H,19,20,21) CH$LINK: CAS 172960-62-2 CH$LINK: INCHIKEY IPVCSECPEVHQOV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017240.txt b/BAFG/MSBNK-BAFG-CSL23111017240.txt index de5aa4054ce..658cd61d3bf 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017240.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017240.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cccc(c1N(Cn2cccn2)C(=O)CS(=O)(=O)O)C CH$IUPAC: InChI=1S/C14H17N3O4S/c1-11-5-3-6-12(2)14(11)17(10-16-8-4-7-15-16)13(18)9-22(19,20)21/h3-8H,9-10H2,1-2H3,(H,19,20,21) CH$LINK: CAS 172960-62-2 CH$LINK: INCHIKEY IPVCSECPEVHQOV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017241.txt b/BAFG/MSBNK-BAFG-CSL23111017241.txt index 2a5dffc6316..d871f6eefe8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017241.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017241.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cccc(c1N(Cn2cccn2)C(=O)CS(=O)(=O)O)C CH$IUPAC: InChI=1S/C14H17N3O4S/c1-11-5-3-6-12(2)14(11)17(10-16-8-4-7-15-16)13(18)9-22(19,20)21/h3-8H,9-10H2,1-2H3,(H,19,20,21) CH$LINK: CAS 172960-62-2 CH$LINK: INCHIKEY IPVCSECPEVHQOV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017242.txt b/BAFG/MSBNK-BAFG-CSL23111017242.txt index 1600fe59f08..291eb68ddd3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017242.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017242.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cccc(c1N(Cn2cccn2)C(=O)CS(=O)(=O)O)C CH$IUPAC: InChI=1S/C14H17N3O4S/c1-11-5-3-6-12(2)14(11)17(10-16-8-4-7-15-16)13(18)9-22(19,20)21/h3-8H,9-10H2,1-2H3,(H,19,20,21) CH$LINK: CAS 172960-62-2 CH$LINK: INCHIKEY IPVCSECPEVHQOV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017243.txt b/BAFG/MSBNK-BAFG-CSL23111017243.txt index e2728ff6b86..11e269a51f8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017243.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017243.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cccc(c1N(Cn2cccn2)C(=O)CS(=O)(=O)O)C CH$IUPAC: InChI=1S/C14H17N3O4S/c1-11-5-3-6-12(2)14(11)17(10-16-8-4-7-15-16)13(18)9-22(19,20)21/h3-8H,9-10H2,1-2H3,(H,19,20,21) CH$LINK: CAS 172960-62-2 CH$LINK: INCHIKEY IPVCSECPEVHQOV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017244.txt b/BAFG/MSBNK-BAFG-CSL23111017244.txt index 957eca0ff96..649839e48d6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017244.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017244.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cccc(c1N(Cn2cccn2)C(=O)CS(=O)(=O)O)C CH$IUPAC: InChI=1S/C14H17N3O4S/c1-11-5-3-6-12(2)14(11)17(10-16-8-4-7-15-16)13(18)9-22(19,20)21/h3-8H,9-10H2,1-2H3,(H,19,20,21) CH$LINK: CAS 172960-62-2 CH$LINK: INCHIKEY IPVCSECPEVHQOV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017245.txt b/BAFG/MSBNK-BAFG-CSL23111017245.txt index 61e106c9c3b..675c3fd99b3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017245.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017245.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cccc(c1N(Cn2cccn2)C(=O)CS(=O)(=O)O)C CH$IUPAC: InChI=1S/C14H17N3O4S/c1-11-5-3-6-12(2)14(11)17(10-16-8-4-7-15-16)13(18)9-22(19,20)21/h3-8H,9-10H2,1-2H3,(H,19,20,21) CH$LINK: CAS 172960-62-2 CH$LINK: INCHIKEY IPVCSECPEVHQOV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017246.txt b/BAFG/MSBNK-BAFG-CSL23111017246.txt index 23c724917a6..9807c4a4622 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017246.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017246.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cccc(c1N(Cn2cccn2)C(=O)CS(=O)(=O)O)C CH$IUPAC: InChI=1S/C14H17N3O4S/c1-11-5-3-6-12(2)14(11)17(10-16-8-4-7-15-16)13(18)9-22(19,20)21/h3-8H,9-10H2,1-2H3,(H,19,20,21) CH$LINK: CAS 172960-62-2 CH$LINK: INCHIKEY IPVCSECPEVHQOV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017247.txt b/BAFG/MSBNK-BAFG-CSL23111017247.txt index 66b3afa8717..7257c0da351 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017247.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017247.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cccc(c1N(Cn2cccn2)C(=O)CS(=O)(=O)O)C CH$IUPAC: InChI=1S/C14H17N3O4S/c1-11-5-3-6-12(2)14(11)17(10-16-8-4-7-15-16)13(18)9-22(19,20)21/h3-8H,9-10H2,1-2H3,(H,19,20,21) CH$LINK: CAS 172960-62-2 CH$LINK: INCHIKEY IPVCSECPEVHQOV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017248.txt b/BAFG/MSBNK-BAFG-CSL23111017248.txt index ee8a531c8c8..1d7d1851072 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017248.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017248.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cccc(c1N(Cn2cccn2)C(=O)CS(=O)(=O)O)C CH$IUPAC: InChI=1S/C14H17N3O4S/c1-11-5-3-6-12(2)14(11)17(10-16-8-4-7-15-16)13(18)9-22(19,20)21/h3-8H,9-10H2,1-2H3,(H,19,20,21) CH$LINK: CAS 172960-62-2 CH$LINK: INCHIKEY IPVCSECPEVHQOV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017249.txt b/BAFG/MSBNK-BAFG-CSL23111017249.txt index 7e264a07160..a7de4282330 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017249.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017249.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cccc(c1N(Cn2cccn2)C(=O)CS(=O)(=O)O)C CH$IUPAC: InChI=1S/C14H17N3O4S/c1-11-5-3-6-12(2)14(11)17(10-16-8-4-7-15-16)13(18)9-22(19,20)21/h3-8H,9-10H2,1-2H3,(H,19,20,21) CH$LINK: CAS 172960-62-2 CH$LINK: INCHIKEY IPVCSECPEVHQOV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017250.txt b/BAFG/MSBNK-BAFG-CSL23111017250.txt index 4072fbd86da..ca2c0183920 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017250.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017250.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cccc(c1N(Cn2cccn2)C(=O)CS(=O)(=O)O)C CH$IUPAC: InChI=1S/C14H17N3O4S/c1-11-5-3-6-12(2)14(11)17(10-16-8-4-7-15-16)13(18)9-22(19,20)21/h3-8H,9-10H2,1-2H3,(H,19,20,21) CH$LINK: CAS 172960-62-2 CH$LINK: INCHIKEY IPVCSECPEVHQOV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017251.txt b/BAFG/MSBNK-BAFG-CSL23111017251.txt index f87c6115c0e..165b1d08458 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017251.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017251.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cccc(c1N(Cn2cccn2)C(=O)CS(=O)(=O)O)C CH$IUPAC: InChI=1S/C14H17N3O4S/c1-11-5-3-6-12(2)14(11)17(10-16-8-4-7-15-16)13(18)9-22(19,20)21/h3-8H,9-10H2,1-2H3,(H,19,20,21) CH$LINK: CAS 172960-62-2 CH$LINK: INCHIKEY IPVCSECPEVHQOV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017252.txt b/BAFG/MSBNK-BAFG-CSL23111017252.txt index d56e4b9b636..39b5211e284 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017252.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017252.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cccc(c1N(Cn2cccn2)C(=O)CS(=O)(=O)O)C CH$IUPAC: InChI=1S/C14H17N3O4S/c1-11-5-3-6-12(2)14(11)17(10-16-8-4-7-15-16)13(18)9-22(19,20)21/h3-8H,9-10H2,1-2H3,(H,19,20,21) CH$LINK: CAS 172960-62-2 CH$LINK: INCHIKEY IPVCSECPEVHQOV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017253.txt b/BAFG/MSBNK-BAFG-CSL23111017253.txt index 98f4b7d3fe2..b63268c7572 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017253.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017253.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cccc(c1N(Cn2cccn2)C(=O)CS(=O)(=O)O)C CH$IUPAC: InChI=1S/C14H17N3O4S/c1-11-5-3-6-12(2)14(11)17(10-16-8-4-7-15-16)13(18)9-22(19,20)21/h3-8H,9-10H2,1-2H3,(H,19,20,21) CH$LINK: CAS 172960-62-2 CH$LINK: INCHIKEY IPVCSECPEVHQOV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017254.txt b/BAFG/MSBNK-BAFG-CSL23111017254.txt index 6acfc08319d..91fa271d6bd 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017254.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017254.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cccc(c1N(Cn2cccn2)C(=O)CS(=O)(=O)O)C CH$IUPAC: InChI=1S/C14H17N3O4S/c1-11-5-3-6-12(2)14(11)17(10-16-8-4-7-15-16)13(18)9-22(19,20)21/h3-8H,9-10H2,1-2H3,(H,19,20,21) CH$LINK: CAS 172960-62-2 CH$LINK: INCHIKEY IPVCSECPEVHQOV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017255.txt b/BAFG/MSBNK-BAFG-CSL23111017255.txt index 678c98c1505..e1487dc72d6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017255.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017255.txt @@ -15,6 +15,7 @@ CH$SMILES: c1cc(c2c(c1)OC(O2)(F)F)c3c[nH]cc3C#N CH$IUPAC: InChI=1S/C12H6F2N2O2/c13-12(14)17-10-3-1-2-8(11(10)18-12)9-6-16-5-7(9)4-15/h1-3,5-6,16H CH$LINK: CAS 131341-86-1 CH$LINK: INCHIKEY MUJOIMFVNIBMKC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000296; Organic compounds; Organoheterocyclic compounds; Benzodioxoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017256.txt b/BAFG/MSBNK-BAFG-CSL23111017256.txt index 75a1eb2d885..6f255912a2f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017256.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017256.txt @@ -15,6 +15,7 @@ CH$SMILES: c1cc(c2c(c1)OC(O2)(F)F)c3c[nH]cc3C#N CH$IUPAC: InChI=1S/C12H6F2N2O2/c13-12(14)17-10-3-1-2-8(11(10)18-12)9-6-16-5-7(9)4-15/h1-3,5-6,16H CH$LINK: CAS 131341-86-1 CH$LINK: INCHIKEY MUJOIMFVNIBMKC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000296; Organic compounds; Organoheterocyclic compounds; Benzodioxoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017257.txt b/BAFG/MSBNK-BAFG-CSL23111017257.txt index f1a75ec5597..4149a3a7a2c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017257.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017257.txt @@ -15,6 +15,7 @@ CH$SMILES: c1cc(c2c(c1)OC(O2)(F)F)c3c[nH]cc3C#N CH$IUPAC: InChI=1S/C12H6F2N2O2/c13-12(14)17-10-3-1-2-8(11(10)18-12)9-6-16-5-7(9)4-15/h1-3,5-6,16H CH$LINK: CAS 131341-86-1 CH$LINK: INCHIKEY MUJOIMFVNIBMKC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000296; Organic compounds; Organoheterocyclic compounds; Benzodioxoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017258.txt b/BAFG/MSBNK-BAFG-CSL23111017258.txt index af2ba01d232..514aee18bd4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017258.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017258.txt @@ -15,6 +15,7 @@ CH$SMILES: c1cc(c2c(c1)OC(O2)(F)F)c3c[nH]cc3C#N CH$IUPAC: InChI=1S/C12H6F2N2O2/c13-12(14)17-10-3-1-2-8(11(10)18-12)9-6-16-5-7(9)4-15/h1-3,5-6,16H CH$LINK: CAS 131341-86-1 CH$LINK: INCHIKEY MUJOIMFVNIBMKC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000296; Organic compounds; Organoheterocyclic compounds; Benzodioxoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017259.txt b/BAFG/MSBNK-BAFG-CSL23111017259.txt index 12da8410d5a..398919e73dd 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017259.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017259.txt @@ -15,6 +15,7 @@ CH$SMILES: c1cc(c2c(c1)OC(O2)(F)F)c3c[nH]cc3C#N CH$IUPAC: InChI=1S/C12H6F2N2O2/c13-12(14)17-10-3-1-2-8(11(10)18-12)9-6-16-5-7(9)4-15/h1-3,5-6,16H CH$LINK: CAS 131341-86-1 CH$LINK: INCHIKEY MUJOIMFVNIBMKC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000296; Organic compounds; Organoheterocyclic compounds; Benzodioxoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017260.txt b/BAFG/MSBNK-BAFG-CSL23111017260.txt index 4f36a8c5ff6..cdf95a4647d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017260.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017260.txt @@ -15,6 +15,7 @@ CH$SMILES: c1cc(c2c(c1)OC(O2)(F)F)c3c[nH]cc3C#N CH$IUPAC: InChI=1S/C12H6F2N2O2/c13-12(14)17-10-3-1-2-8(11(10)18-12)9-6-16-5-7(9)4-15/h1-3,5-6,16H CH$LINK: CAS 131341-86-1 CH$LINK: INCHIKEY MUJOIMFVNIBMKC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000296; Organic compounds; Organoheterocyclic compounds; Benzodioxoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017261.txt b/BAFG/MSBNK-BAFG-CSL23111017261.txt index 6d838a9ee3c..398b34bbaa7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017261.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017261.txt @@ -15,6 +15,7 @@ CH$SMILES: c1cc(c2c(c1)OC(O2)(F)F)c3c[nH]cc3C#N CH$IUPAC: InChI=1S/C12H6F2N2O2/c13-12(14)17-10-3-1-2-8(11(10)18-12)9-6-16-5-7(9)4-15/h1-3,5-6,16H CH$LINK: CAS 131341-86-1 CH$LINK: INCHIKEY MUJOIMFVNIBMKC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000296; Organic compounds; Organoheterocyclic compounds; Benzodioxoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017262.txt b/BAFG/MSBNK-BAFG-CSL23111017262.txt index 17c152d052c..62a44d003d7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017262.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017262.txt @@ -15,6 +15,7 @@ CH$SMILES: c1cc(c2c(c1)OC(O2)(F)F)c3c[nH]cc3C#N CH$IUPAC: InChI=1S/C12H6F2N2O2/c13-12(14)17-10-3-1-2-8(11(10)18-12)9-6-16-5-7(9)4-15/h1-3,5-6,16H CH$LINK: CAS 131341-86-1 CH$LINK: INCHIKEY MUJOIMFVNIBMKC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000296; Organic compounds; Organoheterocyclic compounds; Benzodioxoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017263.txt b/BAFG/MSBNK-BAFG-CSL23111017263.txt index d44f9e8d830..a6b7efeda36 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017263.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017263.txt @@ -15,6 +15,7 @@ CH$SMILES: c1cc(c2c(c1)OC(O2)(F)F)c3c[nH]cc3C#N CH$IUPAC: InChI=1S/C12H6F2N2O2/c13-12(14)17-10-3-1-2-8(11(10)18-12)9-6-16-5-7(9)4-15/h1-3,5-6,16H CH$LINK: CAS 131341-86-1 CH$LINK: INCHIKEY MUJOIMFVNIBMKC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000296; Organic compounds; Organoheterocyclic compounds; Benzodioxoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017264.txt b/BAFG/MSBNK-BAFG-CSL23111017264.txt index cdb12d27cf1..ea299af213f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017264.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017264.txt @@ -15,6 +15,7 @@ CH$SMILES: c1cc(c2c(c1)OC(O2)(F)F)c3c[nH]cc3C#N CH$IUPAC: InChI=1S/C12H6F2N2O2/c13-12(14)17-10-3-1-2-8(11(10)18-12)9-6-16-5-7(9)4-15/h1-3,5-6,16H CH$LINK: CAS 131341-86-1 CH$LINK: INCHIKEY MUJOIMFVNIBMKC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000296; Organic compounds; Organoheterocyclic compounds; Benzodioxoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017265.txt b/BAFG/MSBNK-BAFG-CSL23111017265.txt index aa5c5d31ea4..72c6763b6b8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017265.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017265.txt @@ -15,6 +15,7 @@ CH$SMILES: c1cc(c2c(c1)OC(O2)(F)F)c3c[nH]cc3C#N CH$IUPAC: InChI=1S/C12H6F2N2O2/c13-12(14)17-10-3-1-2-8(11(10)18-12)9-6-16-5-7(9)4-15/h1-3,5-6,16H CH$LINK: CAS 131341-86-1 CH$LINK: INCHIKEY MUJOIMFVNIBMKC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000296; Organic compounds; Organoheterocyclic compounds; Benzodioxoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017266.txt b/BAFG/MSBNK-BAFG-CSL23111017266.txt index 0eaf56a0fe2..ec83242aef1 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017266.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017266.txt @@ -15,6 +15,7 @@ CH$SMILES: c1cc(c2c(c1)OC(O2)(F)F)c3c[nH]cc3C#N CH$IUPAC: InChI=1S/C12H6F2N2O2/c13-12(14)17-10-3-1-2-8(11(10)18-12)9-6-16-5-7(9)4-15/h1-3,5-6,16H CH$LINK: CAS 131341-86-1 CH$LINK: INCHIKEY MUJOIMFVNIBMKC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000296; Organic compounds; Organoheterocyclic compounds; Benzodioxoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017267.txt b/BAFG/MSBNK-BAFG-CSL23111017267.txt index a34943daa60..c9b53a14181 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017267.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017267.txt @@ -15,6 +15,7 @@ CH$SMILES: c1cc(c2c(c1)OC(O2)(F)F)c3c[nH]cc3C#N CH$IUPAC: InChI=1S/C12H6F2N2O2/c13-12(14)17-10-3-1-2-8(11(10)18-12)9-6-16-5-7(9)4-15/h1-3,5-6,16H CH$LINK: CAS 131341-86-1 CH$LINK: INCHIKEY MUJOIMFVNIBMKC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000296; Organic compounds; Organoheterocyclic compounds; Benzodioxoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017268.txt b/BAFG/MSBNK-BAFG-CSL23111017268.txt index 65c63610e55..904f33bd10a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017268.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017268.txt @@ -15,6 +15,7 @@ CH$SMILES: c1cc(c2c(c1)OC(O2)(F)F)c3c[nH]cc3C#N CH$IUPAC: InChI=1S/C12H6F2N2O2/c13-12(14)17-10-3-1-2-8(11(10)18-12)9-6-16-5-7(9)4-15/h1-3,5-6,16H CH$LINK: CAS 131341-86-1 CH$LINK: INCHIKEY MUJOIMFVNIBMKC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000296; Organic compounds; Organoheterocyclic compounds; Benzodioxoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017269.txt b/BAFG/MSBNK-BAFG-CSL23111017269.txt index 24c178abf2d..b9c53285eae 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017269.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017269.txt @@ -15,6 +15,7 @@ CH$SMILES: c1cc(c2c(c1)OC(O2)(F)F)c3c[nH]cc3C#N CH$IUPAC: InChI=1S/C12H6F2N2O2/c13-12(14)17-10-3-1-2-8(11(10)18-12)9-6-16-5-7(9)4-15/h1-3,5-6,16H CH$LINK: CAS 131341-86-1 CH$LINK: INCHIKEY MUJOIMFVNIBMKC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000296; Organic compounds; Organoheterocyclic compounds; Benzodioxoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017270.txt b/BAFG/MSBNK-BAFG-CSL23111017270.txt index 92778c708fa..2482ac6fa84 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017270.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017270.txt @@ -15,6 +15,7 @@ CH$SMILES: c1cc(c2c(c1)OC(O2)(F)F)c3c[nH]cc3C#N CH$IUPAC: InChI=1S/C12H6F2N2O2/c13-12(14)17-10-3-1-2-8(11(10)18-12)9-6-16-5-7(9)4-15/h1-3,5-6,16H CH$LINK: CAS 131341-86-1 CH$LINK: INCHIKEY MUJOIMFVNIBMKC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000296; Organic compounds; Organoheterocyclic compounds; Benzodioxoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017271.txt b/BAFG/MSBNK-BAFG-CSL23111017271.txt index 6f261b8cae1..f1a05c3e885 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017271.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017271.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C(=O)O)OC1=C(C=C(C=C1)Cl)Cl CH$IUPAC: InChI=1S/C9H8Cl2O3/c1-5(9(12)13)14-8-3-2-6(10)4-7(8)11/h2-5H,1H3,(H,12,13) CH$LINK: CAS 120-36-5 CH$LINK: INCHIKEY MZHCENGPTKEIGP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004676; Organic compounds; Benzenoids; Benzene and substituted derivatives; 2-phenoxypropionic acids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017272.txt b/BAFG/MSBNK-BAFG-CSL23111017272.txt index bd3a9668547..1788560f945 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017272.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017272.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C(=O)O)OC1=C(C=C(C=C1)Cl)Cl CH$IUPAC: InChI=1S/C9H8Cl2O3/c1-5(9(12)13)14-8-3-2-6(10)4-7(8)11/h2-5H,1H3,(H,12,13) CH$LINK: CAS 120-36-5 CH$LINK: INCHIKEY MZHCENGPTKEIGP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004676; Organic compounds; Benzenoids; Benzene and substituted derivatives; 2-phenoxypropionic acids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017273.txt b/BAFG/MSBNK-BAFG-CSL23111017273.txt index 610ca64f45d..993fadc4552 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017273.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017273.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C(=O)O)OC1=C(C=C(C=C1)Cl)Cl CH$IUPAC: InChI=1S/C9H8Cl2O3/c1-5(9(12)13)14-8-3-2-6(10)4-7(8)11/h2-5H,1H3,(H,12,13) CH$LINK: CAS 120-36-5 CH$LINK: INCHIKEY MZHCENGPTKEIGP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004676; Organic compounds; Benzenoids; Benzene and substituted derivatives; 2-phenoxypropionic acids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017274.txt b/BAFG/MSBNK-BAFG-CSL23111017274.txt index c18e949813f..2387a59aec6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017274.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017274.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C(=O)O)OC1=C(C=C(C=C1)Cl)Cl CH$IUPAC: InChI=1S/C9H8Cl2O3/c1-5(9(12)13)14-8-3-2-6(10)4-7(8)11/h2-5H,1H3,(H,12,13) CH$LINK: CAS 120-36-5 CH$LINK: INCHIKEY MZHCENGPTKEIGP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004676; Organic compounds; Benzenoids; Benzene and substituted derivatives; 2-phenoxypropionic acids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017275.txt b/BAFG/MSBNK-BAFG-CSL23111017275.txt index f3bcc4d4359..6a379df9ab2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017275.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017275.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C(=O)O)OC1=C(C=C(C=C1)Cl)Cl CH$IUPAC: InChI=1S/C9H8Cl2O3/c1-5(9(12)13)14-8-3-2-6(10)4-7(8)11/h2-5H,1H3,(H,12,13) CH$LINK: CAS 120-36-5 CH$LINK: INCHIKEY MZHCENGPTKEIGP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004676; Organic compounds; Benzenoids; Benzene and substituted derivatives; 2-phenoxypropionic acids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017276.txt b/BAFG/MSBNK-BAFG-CSL23111017276.txt index 48c61a6f955..bb85a92f91e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017276.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017276.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C(=O)O)OC1=C(C=C(C=C1)Cl)Cl CH$IUPAC: InChI=1S/C9H8Cl2O3/c1-5(9(12)13)14-8-3-2-6(10)4-7(8)11/h2-5H,1H3,(H,12,13) CH$LINK: CAS 120-36-5 CH$LINK: INCHIKEY MZHCENGPTKEIGP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004676; Organic compounds; Benzenoids; Benzene and substituted derivatives; 2-phenoxypropionic acids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017277.txt b/BAFG/MSBNK-BAFG-CSL23111017277.txt index 561c64bf2eb..c6ed00718a9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017277.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017277.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C(=O)O)OC1=C(C=C(C=C1)Cl)Cl CH$IUPAC: InChI=1S/C9H8Cl2O3/c1-5(9(12)13)14-8-3-2-6(10)4-7(8)11/h2-5H,1H3,(H,12,13) CH$LINK: CAS 120-36-5 CH$LINK: INCHIKEY MZHCENGPTKEIGP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004676; Organic compounds; Benzenoids; Benzene and substituted derivatives; 2-phenoxypropionic acids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017278.txt b/BAFG/MSBNK-BAFG-CSL23111017278.txt index 7d158d8d6c5..15b9c1dbc1e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017278.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017278.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C(=O)O)OC1=C(C=C(C=C1)Cl)Cl CH$IUPAC: InChI=1S/C9H8Cl2O3/c1-5(9(12)13)14-8-3-2-6(10)4-7(8)11/h2-5H,1H3,(H,12,13) CH$LINK: CAS 120-36-5 CH$LINK: INCHIKEY MZHCENGPTKEIGP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004676; Organic compounds; Benzenoids; Benzene and substituted derivatives; 2-phenoxypropionic acids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017279.txt b/BAFG/MSBNK-BAFG-CSL23111017279.txt index e5cce3ea573..44d22cee098 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017279.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017279.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C(=O)O)OC1=C(C=C(C=C1)Cl)Cl CH$IUPAC: InChI=1S/C9H8Cl2O3/c1-5(9(12)13)14-8-3-2-6(10)4-7(8)11/h2-5H,1H3,(H,12,13) CH$LINK: CAS 120-36-5 CH$LINK: INCHIKEY MZHCENGPTKEIGP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004676; Organic compounds; Benzenoids; Benzene and substituted derivatives; 2-phenoxypropionic acids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017280.txt b/BAFG/MSBNK-BAFG-CSL23111017280.txt index ee8de7c9aed..ce9fba2de9a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017280.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017280.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C(=O)O)OC1=C(C=C(C=C1)Cl)Cl CH$IUPAC: InChI=1S/C9H8Cl2O3/c1-5(9(12)13)14-8-3-2-6(10)4-7(8)11/h2-5H,1H3,(H,12,13) CH$LINK: CAS 120-36-5 CH$LINK: INCHIKEY MZHCENGPTKEIGP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004676; Organic compounds; Benzenoids; Benzene and substituted derivatives; 2-phenoxypropionic acids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017281.txt b/BAFG/MSBNK-BAFG-CSL23111017281.txt index 985c957a7e0..b2e5f9429e1 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017281.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017281.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C(=O)O)OC1=C(C=C(C=C1)Cl)Cl CH$IUPAC: InChI=1S/C9H8Cl2O3/c1-5(9(12)13)14-8-3-2-6(10)4-7(8)11/h2-5H,1H3,(H,12,13) CH$LINK: CAS 120-36-5 CH$LINK: INCHIKEY MZHCENGPTKEIGP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004676; Organic compounds; Benzenoids; Benzene and substituted derivatives; 2-phenoxypropionic acids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017282.txt b/BAFG/MSBNK-BAFG-CSL23111017282.txt index d976cac3f20..edbad2cffdf 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017282.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017282.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C(=O)O)OC1=C(C=C(C=C1)Cl)Cl CH$IUPAC: InChI=1S/C9H8Cl2O3/c1-5(9(12)13)14-8-3-2-6(10)4-7(8)11/h2-5H,1H3,(H,12,13) CH$LINK: CAS 120-36-5 CH$LINK: INCHIKEY MZHCENGPTKEIGP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004676; Organic compounds; Benzenoids; Benzene and substituted derivatives; 2-phenoxypropionic acids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017283.txt b/BAFG/MSBNK-BAFG-CSL23111017283.txt index e94207b8207..2bf3a410b75 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017283.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017283.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C(=O)O)OC1=C(C=C(C=C1)Cl)Cl CH$IUPAC: InChI=1S/C9H8Cl2O3/c1-5(9(12)13)14-8-3-2-6(10)4-7(8)11/h2-5H,1H3,(H,12,13) CH$LINK: CAS 120-36-5 CH$LINK: INCHIKEY MZHCENGPTKEIGP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004676; Organic compounds; Benzenoids; Benzene and substituted derivatives; 2-phenoxypropionic acids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017284.txt b/BAFG/MSBNK-BAFG-CSL23111017284.txt index 6b5a5d3a819..fd60806480d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017284.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017284.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C(=O)O)OC1=C(C=C(C=C1)Cl)Cl CH$IUPAC: InChI=1S/C9H8Cl2O3/c1-5(9(12)13)14-8-3-2-6(10)4-7(8)11/h2-5H,1H3,(H,12,13) CH$LINK: CAS 120-36-5 CH$LINK: INCHIKEY MZHCENGPTKEIGP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004676; Organic compounds; Benzenoids; Benzene and substituted derivatives; 2-phenoxypropionic acids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017285.txt b/BAFG/MSBNK-BAFG-CSL23111017285.txt index 076a31ae3e0..2f9b0592bb7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017285.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017285.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C(=O)O)OC1=C(C=C(C=C1)Cl)Cl CH$IUPAC: InChI=1S/C9H8Cl2O3/c1-5(9(12)13)14-8-3-2-6(10)4-7(8)11/h2-5H,1H3,(H,12,13) CH$LINK: CAS 120-36-5 CH$LINK: INCHIKEY MZHCENGPTKEIGP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004676; Organic compounds; Benzenoids; Benzene and substituted derivatives; 2-phenoxypropionic acids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017286.txt b/BAFG/MSBNK-BAFG-CSL23111017286.txt index f0aea73e521..88bf7fa4191 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017286.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017286.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C(=O)O)OC1=C(C=C(C=C1)Cl)Cl CH$IUPAC: InChI=1S/C9H8Cl2O3/c1-5(9(12)13)14-8-3-2-6(10)4-7(8)11/h2-5H,1H3,(H,12,13) CH$LINK: CAS 120-36-5 CH$LINK: INCHIKEY MZHCENGPTKEIGP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004676; Organic compounds; Benzenoids; Benzene and substituted derivatives; 2-phenoxypropionic acids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017287.txt b/BAFG/MSBNK-BAFG-CSL23111017287.txt index 0ef07f16c15..d38d7a50916 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017287.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017287.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNC1=NC(=O)NC(=N1)NC(C)C CH$IUPAC: InChI=1S/C8H15N5O/c1-4-9-6-11-7(10-5(2)3)13-8(14)12-6/h5H,4H2,1-3H3,(H3,9,10,11,12,13,14) CH$LINK: CAS 2163-68-0 CH$LINK: INCHIKEY NFMIMWNQWAWNDW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004105; Organic compounds; Organoheterocyclic compounds; Triazines; 1,3,5-triazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017288.txt b/BAFG/MSBNK-BAFG-CSL23111017288.txt index e1941f216c3..4029c09319e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017288.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017288.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNC1=NC(=O)NC(=N1)NC(C)C CH$IUPAC: InChI=1S/C8H15N5O/c1-4-9-6-11-7(10-5(2)3)13-8(14)12-6/h5H,4H2,1-3H3,(H3,9,10,11,12,13,14) CH$LINK: CAS 2163-68-0 CH$LINK: INCHIKEY NFMIMWNQWAWNDW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004105; Organic compounds; Organoheterocyclic compounds; Triazines; 1,3,5-triazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017289.txt b/BAFG/MSBNK-BAFG-CSL23111017289.txt index ddd5a3eacdb..9bf56edb918 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017289.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017289.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNC1=NC(=O)NC(=N1)NC(C)C CH$IUPAC: InChI=1S/C8H15N5O/c1-4-9-6-11-7(10-5(2)3)13-8(14)12-6/h5H,4H2,1-3H3,(H3,9,10,11,12,13,14) CH$LINK: CAS 2163-68-0 CH$LINK: INCHIKEY NFMIMWNQWAWNDW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004105; Organic compounds; Organoheterocyclic compounds; Triazines; 1,3,5-triazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017290.txt b/BAFG/MSBNK-BAFG-CSL23111017290.txt index 7fc25f54652..5d5d6807dfe 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017290.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017290.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNC1=NC(=O)NC(=N1)NC(C)C CH$IUPAC: InChI=1S/C8H15N5O/c1-4-9-6-11-7(10-5(2)3)13-8(14)12-6/h5H,4H2,1-3H3,(H3,9,10,11,12,13,14) CH$LINK: CAS 2163-68-0 CH$LINK: INCHIKEY NFMIMWNQWAWNDW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004105; Organic compounds; Organoheterocyclic compounds; Triazines; 1,3,5-triazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017291.txt b/BAFG/MSBNK-BAFG-CSL23111017291.txt index 4705c0ca868..ccf2e4cc7c3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017291.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017291.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNC1=NC(=O)NC(=N1)NC(C)C CH$IUPAC: InChI=1S/C8H15N5O/c1-4-9-6-11-7(10-5(2)3)13-8(14)12-6/h5H,4H2,1-3H3,(H3,9,10,11,12,13,14) CH$LINK: CAS 2163-68-0 CH$LINK: INCHIKEY NFMIMWNQWAWNDW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004105; Organic compounds; Organoheterocyclic compounds; Triazines; 1,3,5-triazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017292.txt b/BAFG/MSBNK-BAFG-CSL23111017292.txt index be13c13e1d0..9d5690c9bbb 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017292.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017292.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNC1=NC(=O)NC(=N1)NC(C)C CH$IUPAC: InChI=1S/C8H15N5O/c1-4-9-6-11-7(10-5(2)3)13-8(14)12-6/h5H,4H2,1-3H3,(H3,9,10,11,12,13,14) CH$LINK: CAS 2163-68-0 CH$LINK: INCHIKEY NFMIMWNQWAWNDW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004105; Organic compounds; Organoheterocyclic compounds; Triazines; 1,3,5-triazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017293.txt b/BAFG/MSBNK-BAFG-CSL23111017293.txt index a239153e83a..99882e0ca52 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017293.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017293.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNC1=NC(=O)NC(=N1)NC(C)C CH$IUPAC: InChI=1S/C8H15N5O/c1-4-9-6-11-7(10-5(2)3)13-8(14)12-6/h5H,4H2,1-3H3,(H3,9,10,11,12,13,14) CH$LINK: CAS 2163-68-0 CH$LINK: INCHIKEY NFMIMWNQWAWNDW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004105; Organic compounds; Organoheterocyclic compounds; Triazines; 1,3,5-triazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017294.txt b/BAFG/MSBNK-BAFG-CSL23111017294.txt index f6a32390903..4a824bdfaf4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017294.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017294.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNC1=NC(=O)NC(=N1)NC(C)C CH$IUPAC: InChI=1S/C8H15N5O/c1-4-9-6-11-7(10-5(2)3)13-8(14)12-6/h5H,4H2,1-3H3,(H3,9,10,11,12,13,14) CH$LINK: CAS 2163-68-0 CH$LINK: INCHIKEY NFMIMWNQWAWNDW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004105; Organic compounds; Organoheterocyclic compounds; Triazines; 1,3,5-triazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017295.txt b/BAFG/MSBNK-BAFG-CSL23111017295.txt index 8f93f000a8b..3049b81fb1f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017295.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017295.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNC1=NC(=O)NC(=N1)NC(C)C CH$IUPAC: InChI=1S/C8H15N5O/c1-4-9-6-11-7(10-5(2)3)13-8(14)12-6/h5H,4H2,1-3H3,(H3,9,10,11,12,13,14) CH$LINK: CAS 2163-68-0 CH$LINK: INCHIKEY NFMIMWNQWAWNDW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004105; Organic compounds; Organoheterocyclic compounds; Triazines; 1,3,5-triazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017296.txt b/BAFG/MSBNK-BAFG-CSL23111017296.txt index 098fd295972..b0d2fe30b14 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017296.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017296.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNC1=NC(=O)NC(=N1)NC(C)C CH$IUPAC: InChI=1S/C8H15N5O/c1-4-9-6-11-7(10-5(2)3)13-8(14)12-6/h5H,4H2,1-3H3,(H3,9,10,11,12,13,14) CH$LINK: CAS 2163-68-0 CH$LINK: INCHIKEY NFMIMWNQWAWNDW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004105; Organic compounds; Organoheterocyclic compounds; Triazines; 1,3,5-triazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017297.txt b/BAFG/MSBNK-BAFG-CSL23111017297.txt index faee411fffa..ccbb54eaf90 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017297.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017297.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNC1=NC(=O)NC(=N1)NC(C)C CH$IUPAC: InChI=1S/C8H15N5O/c1-4-9-6-11-7(10-5(2)3)13-8(14)12-6/h5H,4H2,1-3H3,(H3,9,10,11,12,13,14) CH$LINK: CAS 2163-68-0 CH$LINK: INCHIKEY NFMIMWNQWAWNDW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004105; Organic compounds; Organoheterocyclic compounds; Triazines; 1,3,5-triazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017298.txt b/BAFG/MSBNK-BAFG-CSL23111017298.txt index 406d1b11a4a..b29692b32bb 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017298.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017298.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNC1=NC(=O)NC(=N1)NC(C)C CH$IUPAC: InChI=1S/C8H15N5O/c1-4-9-6-11-7(10-5(2)3)13-8(14)12-6/h5H,4H2,1-3H3,(H3,9,10,11,12,13,14) CH$LINK: CAS 2163-68-0 CH$LINK: INCHIKEY NFMIMWNQWAWNDW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004105; Organic compounds; Organoheterocyclic compounds; Triazines; 1,3,5-triazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017299.txt b/BAFG/MSBNK-BAFG-CSL23111017299.txt index ec774e4a285..538f0ed5bde 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017299.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017299.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNC1=NC(=O)NC(=N1)NC(C)C CH$IUPAC: InChI=1S/C8H15N5O/c1-4-9-6-11-7(10-5(2)3)13-8(14)12-6/h5H,4H2,1-3H3,(H3,9,10,11,12,13,14) CH$LINK: CAS 2163-68-0 CH$LINK: INCHIKEY NFMIMWNQWAWNDW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004105; Organic compounds; Organoheterocyclic compounds; Triazines; 1,3,5-triazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017300.txt b/BAFG/MSBNK-BAFG-CSL23111017300.txt index 61d6e79788d..f6bfa2a9df4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017300.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017300.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNC1=NC(=O)NC(=N1)NC(C)C CH$IUPAC: InChI=1S/C8H15N5O/c1-4-9-6-11-7(10-5(2)3)13-8(14)12-6/h5H,4H2,1-3H3,(H3,9,10,11,12,13,14) CH$LINK: CAS 2163-68-0 CH$LINK: INCHIKEY NFMIMWNQWAWNDW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004105; Organic compounds; Organoheterocyclic compounds; Triazines; 1,3,5-triazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017301.txt b/BAFG/MSBNK-BAFG-CSL23111017301.txt index 5bb1b044503..6b7422d36eb 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017301.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017301.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNC1=NC(=O)NC(=N1)NC(C)C CH$IUPAC: InChI=1S/C8H15N5O/c1-4-9-6-11-7(10-5(2)3)13-8(14)12-6/h5H,4H2,1-3H3,(H3,9,10,11,12,13,14) CH$LINK: CAS 2163-68-0 CH$LINK: INCHIKEY NFMIMWNQWAWNDW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004105; Organic compounds; Organoheterocyclic compounds; Triazines; 1,3,5-triazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017302.txt b/BAFG/MSBNK-BAFG-CSL23111017302.txt index 300efe4e608..17d3060bd58 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017302.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017302.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNC1=NC(=O)NC(=N1)NC(C)C CH$IUPAC: InChI=1S/C8H15N5O/c1-4-9-6-11-7(10-5(2)3)13-8(14)12-6/h5H,4H2,1-3H3,(H3,9,10,11,12,13,14) CH$LINK: CAS 2163-68-0 CH$LINK: INCHIKEY NFMIMWNQWAWNDW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004105; Organic compounds; Organoheterocyclic compounds; Triazines; 1,3,5-triazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017303.txt b/BAFG/MSBNK-BAFG-CSL23111017303.txt index e5d38b13464..3a9a3918cc0 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017303.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017303.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=C(C=C1Cl)Cl)C(CN2C=NC=N2)COC(C(F)F)(F)F CH$IUPAC: InChI=1S/C13H11Cl2F4N3O/c14-9-1-2-10(11(15)3-9)8(4-22-7-20-6-21-22)5-23-13(18,19)12(16)17/h1-3,6-8,12H,4-5H2 CH$LINK: CAS 112281-77-3 CH$LINK: INCHIKEY LQDARGUHUSPFNL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017304.txt b/BAFG/MSBNK-BAFG-CSL23111017304.txt index 7fc066df35e..98c41eade41 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017304.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017304.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=C(C=C1Cl)Cl)C(CN2C=NC=N2)COC(C(F)F)(F)F CH$IUPAC: InChI=1S/C13H11Cl2F4N3O/c14-9-1-2-10(11(15)3-9)8(4-22-7-20-6-21-22)5-23-13(18,19)12(16)17/h1-3,6-8,12H,4-5H2 CH$LINK: CAS 112281-77-3 CH$LINK: INCHIKEY LQDARGUHUSPFNL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017305.txt b/BAFG/MSBNK-BAFG-CSL23111017305.txt index b97e3226658..c14b73bfb54 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017305.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017305.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=C(C=C1Cl)Cl)C(CN2C=NC=N2)COC(C(F)F)(F)F CH$IUPAC: InChI=1S/C13H11Cl2F4N3O/c14-9-1-2-10(11(15)3-9)8(4-22-7-20-6-21-22)5-23-13(18,19)12(16)17/h1-3,6-8,12H,4-5H2 CH$LINK: CAS 112281-77-3 CH$LINK: INCHIKEY LQDARGUHUSPFNL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017306.txt b/BAFG/MSBNK-BAFG-CSL23111017306.txt index a43084e2110..f41d3cf5eb8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017306.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017306.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=C(C=C1Cl)Cl)C(CN2C=NC=N2)COC(C(F)F)(F)F CH$IUPAC: InChI=1S/C13H11Cl2F4N3O/c14-9-1-2-10(11(15)3-9)8(4-22-7-20-6-21-22)5-23-13(18,19)12(16)17/h1-3,6-8,12H,4-5H2 CH$LINK: CAS 112281-77-3 CH$LINK: INCHIKEY LQDARGUHUSPFNL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017307.txt b/BAFG/MSBNK-BAFG-CSL23111017307.txt index 96ea355dac9..a2c8c797085 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017307.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017307.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=C(C=C1Cl)Cl)C(CN2C=NC=N2)COC(C(F)F)(F)F CH$IUPAC: InChI=1S/C13H11Cl2F4N3O/c14-9-1-2-10(11(15)3-9)8(4-22-7-20-6-21-22)5-23-13(18,19)12(16)17/h1-3,6-8,12H,4-5H2 CH$LINK: CAS 112281-77-3 CH$LINK: INCHIKEY LQDARGUHUSPFNL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017308.txt b/BAFG/MSBNK-BAFG-CSL23111017308.txt index f473bdf3dfc..9f0f2fe269f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017308.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017308.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=C(C=C1Cl)Cl)C(CN2C=NC=N2)COC(C(F)F)(F)F CH$IUPAC: InChI=1S/C13H11Cl2F4N3O/c14-9-1-2-10(11(15)3-9)8(4-22-7-20-6-21-22)5-23-13(18,19)12(16)17/h1-3,6-8,12H,4-5H2 CH$LINK: CAS 112281-77-3 CH$LINK: INCHIKEY LQDARGUHUSPFNL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017309.txt b/BAFG/MSBNK-BAFG-CSL23111017309.txt index 1322c3106be..9e78170aad6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017309.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017309.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=C(C=C1Cl)Cl)C(CN2C=NC=N2)COC(C(F)F)(F)F CH$IUPAC: InChI=1S/C13H11Cl2F4N3O/c14-9-1-2-10(11(15)3-9)8(4-22-7-20-6-21-22)5-23-13(18,19)12(16)17/h1-3,6-8,12H,4-5H2 CH$LINK: CAS 112281-77-3 CH$LINK: INCHIKEY LQDARGUHUSPFNL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017310.txt b/BAFG/MSBNK-BAFG-CSL23111017310.txt index f60d0a099d0..34f96962564 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017310.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017310.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=C(C=C1Cl)Cl)C(CN2C=NC=N2)COC(C(F)F)(F)F CH$IUPAC: InChI=1S/C13H11Cl2F4N3O/c14-9-1-2-10(11(15)3-9)8(4-22-7-20-6-21-22)5-23-13(18,19)12(16)17/h1-3,6-8,12H,4-5H2 CH$LINK: CAS 112281-77-3 CH$LINK: INCHIKEY LQDARGUHUSPFNL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017311.txt b/BAFG/MSBNK-BAFG-CSL23111017311.txt index 3443f778577..84e60bf3ccb 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017311.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017311.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=C(C=C1Cl)Cl)C(CN2C=NC=N2)COC(C(F)F)(F)F CH$IUPAC: InChI=1S/C13H11Cl2F4N3O/c14-9-1-2-10(11(15)3-9)8(4-22-7-20-6-21-22)5-23-13(18,19)12(16)17/h1-3,6-8,12H,4-5H2 CH$LINK: CAS 112281-77-3 CH$LINK: INCHIKEY LQDARGUHUSPFNL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017312.txt b/BAFG/MSBNK-BAFG-CSL23111017312.txt index 390f99d46f3..3fab34b5716 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017312.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017312.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=C(C=C1Cl)Cl)C(CN2C=NC=N2)COC(C(F)F)(F)F CH$IUPAC: InChI=1S/C13H11Cl2F4N3O/c14-9-1-2-10(11(15)3-9)8(4-22-7-20-6-21-22)5-23-13(18,19)12(16)17/h1-3,6-8,12H,4-5H2 CH$LINK: CAS 112281-77-3 CH$LINK: INCHIKEY LQDARGUHUSPFNL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017313.txt b/BAFG/MSBNK-BAFG-CSL23111017313.txt index 0ee43e1bc6b..09941beba12 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017313.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017313.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=C(C=C1Cl)Cl)C(CN2C=NC=N2)COC(C(F)F)(F)F CH$IUPAC: InChI=1S/C13H11Cl2F4N3O/c14-9-1-2-10(11(15)3-9)8(4-22-7-20-6-21-22)5-23-13(18,19)12(16)17/h1-3,6-8,12H,4-5H2 CH$LINK: CAS 112281-77-3 CH$LINK: INCHIKEY LQDARGUHUSPFNL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017314.txt b/BAFG/MSBNK-BAFG-CSL23111017314.txt index 5a662d27a8c..c21659ac299 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017314.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017314.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=C(C=C1Cl)Cl)C(CN2C=NC=N2)COC(C(F)F)(F)F CH$IUPAC: InChI=1S/C13H11Cl2F4N3O/c14-9-1-2-10(11(15)3-9)8(4-22-7-20-6-21-22)5-23-13(18,19)12(16)17/h1-3,6-8,12H,4-5H2 CH$LINK: CAS 112281-77-3 CH$LINK: INCHIKEY LQDARGUHUSPFNL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017315.txt b/BAFG/MSBNK-BAFG-CSL23111017315.txt index 158e8ed2d8d..f0918152640 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017315.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017315.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=C(C=C1Cl)Cl)C(CN2C=NC=N2)COC(C(F)F)(F)F CH$IUPAC: InChI=1S/C13H11Cl2F4N3O/c14-9-1-2-10(11(15)3-9)8(4-22-7-20-6-21-22)5-23-13(18,19)12(16)17/h1-3,6-8,12H,4-5H2 CH$LINK: CAS 112281-77-3 CH$LINK: INCHIKEY LQDARGUHUSPFNL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017316.txt b/BAFG/MSBNK-BAFG-CSL23111017316.txt index ebcf80d4ba3..bb83f75119f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017316.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017316.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=C(C=C1Cl)Cl)C(CN2C=NC=N2)COC(C(F)F)(F)F CH$IUPAC: InChI=1S/C13H11Cl2F4N3O/c14-9-1-2-10(11(15)3-9)8(4-22-7-20-6-21-22)5-23-13(18,19)12(16)17/h1-3,6-8,12H,4-5H2 CH$LINK: CAS 112281-77-3 CH$LINK: INCHIKEY LQDARGUHUSPFNL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017317.txt b/BAFG/MSBNK-BAFG-CSL23111017317.txt index 90c73c3f37a..386212dafe1 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017317.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017317.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=C(C=C1Cl)Cl)C(CN2C=NC=N2)COC(C(F)F)(F)F CH$IUPAC: InChI=1S/C13H11Cl2F4N3O/c14-9-1-2-10(11(15)3-9)8(4-22-7-20-6-21-22)5-23-13(18,19)12(16)17/h1-3,6-8,12H,4-5H2 CH$LINK: CAS 112281-77-3 CH$LINK: INCHIKEY LQDARGUHUSPFNL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017318.txt b/BAFG/MSBNK-BAFG-CSL23111017318.txt index 09c506c1b91..55cedcf20ff 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017318.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017318.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=C(C=C1Cl)Cl)C(CN2C=NC=N2)COC(C(F)F)(F)F CH$IUPAC: InChI=1S/C13H11Cl2F4N3O/c14-9-1-2-10(11(15)3-9)8(4-22-7-20-6-21-22)5-23-13(18,19)12(16)17/h1-3,6-8,12H,4-5H2 CH$LINK: CAS 112281-77-3 CH$LINK: INCHIKEY LQDARGUHUSPFNL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017319.txt b/BAFG/MSBNK-BAFG-CSL23111017319.txt index fb1ef850889..5e634cc83d2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017319.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017319.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C(=O)C1=CC=C(C=C1)SC)N2CCOCC2 CH$IUPAC: InChI=1S/C15H21NO2S/c1-15(2,16-8-10-18-11-9-16)14(17)12-4-6-13(19-3)7-5-12/h4-7H,8-11H2,1-3H3 CH$LINK: CAS 71868-10-5 CH$LINK: INCHIKEY LWRBVKNFOYUCNP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017320.txt b/BAFG/MSBNK-BAFG-CSL23111017320.txt index ae1687edccc..a375f42e936 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017320.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017320.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C(=O)C1=CC=C(C=C1)SC)N2CCOCC2 CH$IUPAC: InChI=1S/C15H21NO2S/c1-15(2,16-8-10-18-11-9-16)14(17)12-4-6-13(19-3)7-5-12/h4-7H,8-11H2,1-3H3 CH$LINK: CAS 71868-10-5 CH$LINK: INCHIKEY LWRBVKNFOYUCNP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017321.txt b/BAFG/MSBNK-BAFG-CSL23111017321.txt index 0876399b5c5..1d2909b883b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017321.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017321.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C(=O)C1=CC=C(C=C1)SC)N2CCOCC2 CH$IUPAC: InChI=1S/C15H21NO2S/c1-15(2,16-8-10-18-11-9-16)14(17)12-4-6-13(19-3)7-5-12/h4-7H,8-11H2,1-3H3 CH$LINK: CAS 71868-10-5 CH$LINK: INCHIKEY LWRBVKNFOYUCNP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017322.txt b/BAFG/MSBNK-BAFG-CSL23111017322.txt index a05707833f4..a6448548c2f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017322.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017322.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C(=O)C1=CC=C(C=C1)SC)N2CCOCC2 CH$IUPAC: InChI=1S/C15H21NO2S/c1-15(2,16-8-10-18-11-9-16)14(17)12-4-6-13(19-3)7-5-12/h4-7H,8-11H2,1-3H3 CH$LINK: CAS 71868-10-5 CH$LINK: INCHIKEY LWRBVKNFOYUCNP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017323.txt b/BAFG/MSBNK-BAFG-CSL23111017323.txt index d5f978030cd..e7b1e11e6e8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017323.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017323.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C(=O)C1=CC=C(C=C1)SC)N2CCOCC2 CH$IUPAC: InChI=1S/C15H21NO2S/c1-15(2,16-8-10-18-11-9-16)14(17)12-4-6-13(19-3)7-5-12/h4-7H,8-11H2,1-3H3 CH$LINK: CAS 71868-10-5 CH$LINK: INCHIKEY LWRBVKNFOYUCNP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017324.txt b/BAFG/MSBNK-BAFG-CSL23111017324.txt index 48732c8f392..c842e758f7b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017324.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017324.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C(=O)C1=CC=C(C=C1)SC)N2CCOCC2 CH$IUPAC: InChI=1S/C15H21NO2S/c1-15(2,16-8-10-18-11-9-16)14(17)12-4-6-13(19-3)7-5-12/h4-7H,8-11H2,1-3H3 CH$LINK: CAS 71868-10-5 CH$LINK: INCHIKEY LWRBVKNFOYUCNP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017325.txt b/BAFG/MSBNK-BAFG-CSL23111017325.txt index 415abc0b542..50380b57586 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017325.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017325.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C(=O)C1=CC=C(C=C1)SC)N2CCOCC2 CH$IUPAC: InChI=1S/C15H21NO2S/c1-15(2,16-8-10-18-11-9-16)14(17)12-4-6-13(19-3)7-5-12/h4-7H,8-11H2,1-3H3 CH$LINK: CAS 71868-10-5 CH$LINK: INCHIKEY LWRBVKNFOYUCNP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017326.txt b/BAFG/MSBNK-BAFG-CSL23111017326.txt index 43d08aa756f..9fe9bed1eb3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017326.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017326.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C(=O)C1=CC=C(C=C1)SC)N2CCOCC2 CH$IUPAC: InChI=1S/C15H21NO2S/c1-15(2,16-8-10-18-11-9-16)14(17)12-4-6-13(19-3)7-5-12/h4-7H,8-11H2,1-3H3 CH$LINK: CAS 71868-10-5 CH$LINK: INCHIKEY LWRBVKNFOYUCNP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017327.txt b/BAFG/MSBNK-BAFG-CSL23111017327.txt index 2736db82005..81148496bf4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017327.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017327.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C(=O)C1=CC=C(C=C1)SC)N2CCOCC2 CH$IUPAC: InChI=1S/C15H21NO2S/c1-15(2,16-8-10-18-11-9-16)14(17)12-4-6-13(19-3)7-5-12/h4-7H,8-11H2,1-3H3 CH$LINK: CAS 71868-10-5 CH$LINK: INCHIKEY LWRBVKNFOYUCNP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017328.txt b/BAFG/MSBNK-BAFG-CSL23111017328.txt index 0a6e3758685..b3b6672e0cd 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017328.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017328.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C(=O)C1=CC=C(C=C1)SC)N2CCOCC2 CH$IUPAC: InChI=1S/C15H21NO2S/c1-15(2,16-8-10-18-11-9-16)14(17)12-4-6-13(19-3)7-5-12/h4-7H,8-11H2,1-3H3 CH$LINK: CAS 71868-10-5 CH$LINK: INCHIKEY LWRBVKNFOYUCNP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017329.txt b/BAFG/MSBNK-BAFG-CSL23111017329.txt index 1caa54d9e55..ca6244f5428 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017329.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017329.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C(=O)C1=CC=C(C=C1)SC)N2CCOCC2 CH$IUPAC: InChI=1S/C15H21NO2S/c1-15(2,16-8-10-18-11-9-16)14(17)12-4-6-13(19-3)7-5-12/h4-7H,8-11H2,1-3H3 CH$LINK: CAS 71868-10-5 CH$LINK: INCHIKEY LWRBVKNFOYUCNP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017330.txt b/BAFG/MSBNK-BAFG-CSL23111017330.txt index 91b85d8060c..c56c7fe9c12 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017330.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017330.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C(=O)C1=CC=C(C=C1)SC)N2CCOCC2 CH$IUPAC: InChI=1S/C15H21NO2S/c1-15(2,16-8-10-18-11-9-16)14(17)12-4-6-13(19-3)7-5-12/h4-7H,8-11H2,1-3H3 CH$LINK: CAS 71868-10-5 CH$LINK: INCHIKEY LWRBVKNFOYUCNP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017331.txt b/BAFG/MSBNK-BAFG-CSL23111017331.txt index 96e49e6c2e9..f7a4634e17f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017331.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017331.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C(=O)C1=CC=C(C=C1)SC)N2CCOCC2 CH$IUPAC: InChI=1S/C15H21NO2S/c1-15(2,16-8-10-18-11-9-16)14(17)12-4-6-13(19-3)7-5-12/h4-7H,8-11H2,1-3H3 CH$LINK: CAS 71868-10-5 CH$LINK: INCHIKEY LWRBVKNFOYUCNP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017332.txt b/BAFG/MSBNK-BAFG-CSL23111017332.txt index 69eac0c4744..f2cd800dbb1 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017332.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017332.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C(=O)C1=CC=C(C=C1)SC)N2CCOCC2 CH$IUPAC: InChI=1S/C15H21NO2S/c1-15(2,16-8-10-18-11-9-16)14(17)12-4-6-13(19-3)7-5-12/h4-7H,8-11H2,1-3H3 CH$LINK: CAS 71868-10-5 CH$LINK: INCHIKEY LWRBVKNFOYUCNP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017333.txt b/BAFG/MSBNK-BAFG-CSL23111017333.txt index 663a6b0eabe..8d28cc956be 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017333.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017333.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C(=O)C1=CC=C(C=C1)SC)N2CCOCC2 CH$IUPAC: InChI=1S/C15H21NO2S/c1-15(2,16-8-10-18-11-9-16)14(17)12-4-6-13(19-3)7-5-12/h4-7H,8-11H2,1-3H3 CH$LINK: CAS 71868-10-5 CH$LINK: INCHIKEY LWRBVKNFOYUCNP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017334.txt b/BAFG/MSBNK-BAFG-CSL23111017334.txt index 968d402d24d..c6bf50c9249 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017334.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017334.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C(=O)C1=CC=C(C=C1)SC)N2CCOCC2 CH$IUPAC: InChI=1S/C15H21NO2S/c1-15(2,16-8-10-18-11-9-16)14(17)12-4-6-13(19-3)7-5-12/h4-7H,8-11H2,1-3H3 CH$LINK: CAS 71868-10-5 CH$LINK: INCHIKEY LWRBVKNFOYUCNP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017335.txt b/BAFG/MSBNK-BAFG-CSL23111017335.txt index 18bb313e2cd..491e7892d0a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017335.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017335.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)N1C(=O)c2ccccc2NS1(=O)=O CH$IUPAC: InChI=1S/C10H12N2O3S/c1-7(2)12-10(13)8-5-3-4-6-9(8)11-16(12,14)15/h3-7,11H,1-2H3 CH$LINK: CAS 25057-89-0 CH$LINK: INCHIKEY ZOMSMJKLGFBRBS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002448; Organic compounds; Benzenoids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017336.txt b/BAFG/MSBNK-BAFG-CSL23111017336.txt index 1bc84f9b2d4..09b86a56650 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017336.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017336.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)N1C(=O)c2ccccc2NS1(=O)=O CH$IUPAC: InChI=1S/C10H12N2O3S/c1-7(2)12-10(13)8-5-3-4-6-9(8)11-16(12,14)15/h3-7,11H,1-2H3 CH$LINK: CAS 25057-89-0 CH$LINK: INCHIKEY ZOMSMJKLGFBRBS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002448; Organic compounds; Benzenoids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017337.txt b/BAFG/MSBNK-BAFG-CSL23111017337.txt index 41e5de56893..6380734b02d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017337.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017337.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)N1C(=O)c2ccccc2NS1(=O)=O CH$IUPAC: InChI=1S/C10H12N2O3S/c1-7(2)12-10(13)8-5-3-4-6-9(8)11-16(12,14)15/h3-7,11H,1-2H3 CH$LINK: CAS 25057-89-0 CH$LINK: INCHIKEY ZOMSMJKLGFBRBS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002448; Organic compounds; Benzenoids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017338.txt b/BAFG/MSBNK-BAFG-CSL23111017338.txt index f04343df346..643fb0f2505 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017338.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017338.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)N1C(=O)c2ccccc2NS1(=O)=O CH$IUPAC: InChI=1S/C10H12N2O3S/c1-7(2)12-10(13)8-5-3-4-6-9(8)11-16(12,14)15/h3-7,11H,1-2H3 CH$LINK: CAS 25057-89-0 CH$LINK: INCHIKEY ZOMSMJKLGFBRBS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002448; Organic compounds; Benzenoids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017339.txt b/BAFG/MSBNK-BAFG-CSL23111017339.txt index e59f1d0d3e0..b37898c6e9a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017339.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017339.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)N1C(=O)c2ccccc2NS1(=O)=O CH$IUPAC: InChI=1S/C10H12N2O3S/c1-7(2)12-10(13)8-5-3-4-6-9(8)11-16(12,14)15/h3-7,11H,1-2H3 CH$LINK: CAS 25057-89-0 CH$LINK: INCHIKEY ZOMSMJKLGFBRBS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002448; Organic compounds; Benzenoids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017340.txt b/BAFG/MSBNK-BAFG-CSL23111017340.txt index 59d9131aa05..2d980ce7cf8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017340.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017340.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)N1C(=O)c2ccccc2NS1(=O)=O CH$IUPAC: InChI=1S/C10H12N2O3S/c1-7(2)12-10(13)8-5-3-4-6-9(8)11-16(12,14)15/h3-7,11H,1-2H3 CH$LINK: CAS 25057-89-0 CH$LINK: INCHIKEY ZOMSMJKLGFBRBS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002448; Organic compounds; Benzenoids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017341.txt b/BAFG/MSBNK-BAFG-CSL23111017341.txt index 8ba87330687..5fe9c0e7644 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017341.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017341.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)N1C(=O)c2ccccc2NS1(=O)=O CH$IUPAC: InChI=1S/C10H12N2O3S/c1-7(2)12-10(13)8-5-3-4-6-9(8)11-16(12,14)15/h3-7,11H,1-2H3 CH$LINK: CAS 25057-89-0 CH$LINK: INCHIKEY ZOMSMJKLGFBRBS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002448; Organic compounds; Benzenoids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017342.txt b/BAFG/MSBNK-BAFG-CSL23111017342.txt index 627becaf9da..cd6c0b26e89 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017342.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017342.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)N1C(=O)c2ccccc2NS1(=O)=O CH$IUPAC: InChI=1S/C10H12N2O3S/c1-7(2)12-10(13)8-5-3-4-6-9(8)11-16(12,14)15/h3-7,11H,1-2H3 CH$LINK: CAS 25057-89-0 CH$LINK: INCHIKEY ZOMSMJKLGFBRBS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002448; Organic compounds; Benzenoids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017343.txt b/BAFG/MSBNK-BAFG-CSL23111017343.txt index 81c6b83b0b1..a549ebbbdbb 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017343.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017343.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)N1C(=O)c2ccccc2NS1(=O)=O CH$IUPAC: InChI=1S/C10H12N2O3S/c1-7(2)12-10(13)8-5-3-4-6-9(8)11-16(12,14)15/h3-7,11H,1-2H3 CH$LINK: CAS 25057-89-0 CH$LINK: INCHIKEY ZOMSMJKLGFBRBS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002448; Organic compounds; Benzenoids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017344.txt b/BAFG/MSBNK-BAFG-CSL23111017344.txt index 715419ed0dc..63f62ed955f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017344.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017344.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)N1C(=O)c2ccccc2NS1(=O)=O CH$IUPAC: InChI=1S/C10H12N2O3S/c1-7(2)12-10(13)8-5-3-4-6-9(8)11-16(12,14)15/h3-7,11H,1-2H3 CH$LINK: CAS 25057-89-0 CH$LINK: INCHIKEY ZOMSMJKLGFBRBS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002448; Organic compounds; Benzenoids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017345.txt b/BAFG/MSBNK-BAFG-CSL23111017345.txt index f22e388eb98..efba23bbc8b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017345.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017345.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)N1C(=O)c2ccccc2NS1(=O)=O CH$IUPAC: InChI=1S/C10H12N2O3S/c1-7(2)12-10(13)8-5-3-4-6-9(8)11-16(12,14)15/h3-7,11H,1-2H3 CH$LINK: CAS 25057-89-0 CH$LINK: INCHIKEY ZOMSMJKLGFBRBS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002448; Organic compounds; Benzenoids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017346.txt b/BAFG/MSBNK-BAFG-CSL23111017346.txt index f0542001be2..fcdf42d9b41 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017346.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017346.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)N1C(=O)c2ccccc2NS1(=O)=O CH$IUPAC: InChI=1S/C10H12N2O3S/c1-7(2)12-10(13)8-5-3-4-6-9(8)11-16(12,14)15/h3-7,11H,1-2H3 CH$LINK: CAS 25057-89-0 CH$LINK: INCHIKEY ZOMSMJKLGFBRBS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002448; Organic compounds; Benzenoids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017347.txt b/BAFG/MSBNK-BAFG-CSL23111017347.txt index 9768338be63..9c8eb92d0a2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017347.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017347.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)N1C(=O)c2ccccc2NS1(=O)=O CH$IUPAC: InChI=1S/C10H12N2O3S/c1-7(2)12-10(13)8-5-3-4-6-9(8)11-16(12,14)15/h3-7,11H,1-2H3 CH$LINK: CAS 25057-89-0 CH$LINK: INCHIKEY ZOMSMJKLGFBRBS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002448; Organic compounds; Benzenoids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017348.txt b/BAFG/MSBNK-BAFG-CSL23111017348.txt index 493f88ac30d..c91861ae75c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017348.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017348.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)N1C(=O)c2ccccc2NS1(=O)=O CH$IUPAC: InChI=1S/C10H12N2O3S/c1-7(2)12-10(13)8-5-3-4-6-9(8)11-16(12,14)15/h3-7,11H,1-2H3 CH$LINK: CAS 25057-89-0 CH$LINK: INCHIKEY ZOMSMJKLGFBRBS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002448; Organic compounds; Benzenoids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017349.txt b/BAFG/MSBNK-BAFG-CSL23111017349.txt index 569e5ef34f1..c1563a6c027 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017349.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017349.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)N1C(=O)c2ccccc2NS1(=O)=O CH$IUPAC: InChI=1S/C10H12N2O3S/c1-7(2)12-10(13)8-5-3-4-6-9(8)11-16(12,14)15/h3-7,11H,1-2H3 CH$LINK: CAS 25057-89-0 CH$LINK: INCHIKEY ZOMSMJKLGFBRBS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002448; Organic compounds; Benzenoids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017350.txt b/BAFG/MSBNK-BAFG-CSL23111017350.txt index ace8ea644db..510cda256d9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017350.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017350.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC1C(c2cc(ccc2O1)OS(=O)(=O)C)(C)C CH$IUPAC: InChI=1S/C13H18O5S/c1-5-16-12-13(2,3)10-8-9(18-19(4,14)15)6-7-11(10)17-12/h6-8,12H,5H2,1-4H3 CH$LINK: CAS 26225-79-6 CH$LINK: INCHIKEY IRCMYGHHKLLGHV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004189; Organic compounds; Organoheterocyclic compounds; Coumarans AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017351.txt b/BAFG/MSBNK-BAFG-CSL23111017351.txt index 78624001d32..15e3a9df0f8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017351.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017351.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC1C(c2cc(ccc2O1)OS(=O)(=O)C)(C)C CH$IUPAC: InChI=1S/C13H18O5S/c1-5-16-12-13(2,3)10-8-9(18-19(4,14)15)6-7-11(10)17-12/h6-8,12H,5H2,1-4H3 CH$LINK: CAS 26225-79-6 CH$LINK: INCHIKEY IRCMYGHHKLLGHV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004189; Organic compounds; Organoheterocyclic compounds; Coumarans AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017352.txt b/BAFG/MSBNK-BAFG-CSL23111017352.txt index de72fff8426..67ecbfb2648 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017352.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017352.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC1C(c2cc(ccc2O1)OS(=O)(=O)C)(C)C CH$IUPAC: InChI=1S/C13H18O5S/c1-5-16-12-13(2,3)10-8-9(18-19(4,14)15)6-7-11(10)17-12/h6-8,12H,5H2,1-4H3 CH$LINK: CAS 26225-79-6 CH$LINK: INCHIKEY IRCMYGHHKLLGHV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004189; Organic compounds; Organoheterocyclic compounds; Coumarans AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017353.txt b/BAFG/MSBNK-BAFG-CSL23111017353.txt index 9ad1d95f5ee..792d2af3f2b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017353.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017353.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC1C(c2cc(ccc2O1)OS(=O)(=O)C)(C)C CH$IUPAC: InChI=1S/C13H18O5S/c1-5-16-12-13(2,3)10-8-9(18-19(4,14)15)6-7-11(10)17-12/h6-8,12H,5H2,1-4H3 CH$LINK: CAS 26225-79-6 CH$LINK: INCHIKEY IRCMYGHHKLLGHV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004189; Organic compounds; Organoheterocyclic compounds; Coumarans AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017354.txt b/BAFG/MSBNK-BAFG-CSL23111017354.txt index bec42a11985..71eded3714a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017354.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017354.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC1C(c2cc(ccc2O1)OS(=O)(=O)C)(C)C CH$IUPAC: InChI=1S/C13H18O5S/c1-5-16-12-13(2,3)10-8-9(18-19(4,14)15)6-7-11(10)17-12/h6-8,12H,5H2,1-4H3 CH$LINK: CAS 26225-79-6 CH$LINK: INCHIKEY IRCMYGHHKLLGHV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004189; Organic compounds; Organoheterocyclic compounds; Coumarans AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017355.txt b/BAFG/MSBNK-BAFG-CSL23111017355.txt index bc974d16499..1ee4e5cf1cb 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017355.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017355.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC1C(c2cc(ccc2O1)OS(=O)(=O)C)(C)C CH$IUPAC: InChI=1S/C13H18O5S/c1-5-16-12-13(2,3)10-8-9(18-19(4,14)15)6-7-11(10)17-12/h6-8,12H,5H2,1-4H3 CH$LINK: CAS 26225-79-6 CH$LINK: INCHIKEY IRCMYGHHKLLGHV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004189; Organic compounds; Organoheterocyclic compounds; Coumarans AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017356.txt b/BAFG/MSBNK-BAFG-CSL23111017356.txt index 7292bcd4fe7..f42c83daaed 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017356.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017356.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC1C(c2cc(ccc2O1)OS(=O)(=O)C)(C)C CH$IUPAC: InChI=1S/C13H18O5S/c1-5-16-12-13(2,3)10-8-9(18-19(4,14)15)6-7-11(10)17-12/h6-8,12H,5H2,1-4H3 CH$LINK: CAS 26225-79-6 CH$LINK: INCHIKEY IRCMYGHHKLLGHV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004189; Organic compounds; Organoheterocyclic compounds; Coumarans AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017357.txt b/BAFG/MSBNK-BAFG-CSL23111017357.txt index 641fe602033..125bba8ced8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017357.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017357.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC1C(c2cc(ccc2O1)OS(=O)(=O)C)(C)C CH$IUPAC: InChI=1S/C13H18O5S/c1-5-16-12-13(2,3)10-8-9(18-19(4,14)15)6-7-11(10)17-12/h6-8,12H,5H2,1-4H3 CH$LINK: CAS 26225-79-6 CH$LINK: INCHIKEY IRCMYGHHKLLGHV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004189; Organic compounds; Organoheterocyclic compounds; Coumarans AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017358.txt b/BAFG/MSBNK-BAFG-CSL23111017358.txt index 963bd9851c2..3b0845925bc 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017358.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017358.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC1C(c2cc(ccc2O1)OS(=O)(=O)C)(C)C CH$IUPAC: InChI=1S/C13H18O5S/c1-5-16-12-13(2,3)10-8-9(18-19(4,14)15)6-7-11(10)17-12/h6-8,12H,5H2,1-4H3 CH$LINK: CAS 26225-79-6 CH$LINK: INCHIKEY IRCMYGHHKLLGHV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004189; Organic compounds; Organoheterocyclic compounds; Coumarans AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017359.txt b/BAFG/MSBNK-BAFG-CSL23111017359.txt index 7d12d4fd0d2..b4b4be7e745 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017359.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017359.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC1C(c2cc(ccc2O1)OS(=O)(=O)C)(C)C CH$IUPAC: InChI=1S/C13H18O5S/c1-5-16-12-13(2,3)10-8-9(18-19(4,14)15)6-7-11(10)17-12/h6-8,12H,5H2,1-4H3 CH$LINK: CAS 26225-79-6 CH$LINK: INCHIKEY IRCMYGHHKLLGHV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004189; Organic compounds; Organoheterocyclic compounds; Coumarans AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017360.txt b/BAFG/MSBNK-BAFG-CSL23111017360.txt index fa11bdb9289..d72aefcc56d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017360.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017360.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC1C(c2cc(ccc2O1)OS(=O)(=O)C)(C)C CH$IUPAC: InChI=1S/C13H18O5S/c1-5-16-12-13(2,3)10-8-9(18-19(4,14)15)6-7-11(10)17-12/h6-8,12H,5H2,1-4H3 CH$LINK: CAS 26225-79-6 CH$LINK: INCHIKEY IRCMYGHHKLLGHV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004189; Organic compounds; Organoheterocyclic compounds; Coumarans AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017361.txt b/BAFG/MSBNK-BAFG-CSL23111017361.txt index 3d0a3af8f58..0fe440abcc6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017361.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017361.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC1C(c2cc(ccc2O1)OS(=O)(=O)C)(C)C CH$IUPAC: InChI=1S/C13H18O5S/c1-5-16-12-13(2,3)10-8-9(18-19(4,14)15)6-7-11(10)17-12/h6-8,12H,5H2,1-4H3 CH$LINK: CAS 26225-79-6 CH$LINK: INCHIKEY IRCMYGHHKLLGHV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004189; Organic compounds; Organoheterocyclic compounds; Coumarans AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017362.txt b/BAFG/MSBNK-BAFG-CSL23111017362.txt index 42ed0cdff13..69391f69f44 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017362.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017362.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC1C(c2cc(ccc2O1)OS(=O)(=O)C)(C)C CH$IUPAC: InChI=1S/C13H18O5S/c1-5-16-12-13(2,3)10-8-9(18-19(4,14)15)6-7-11(10)17-12/h6-8,12H,5H2,1-4H3 CH$LINK: CAS 26225-79-6 CH$LINK: INCHIKEY IRCMYGHHKLLGHV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004189; Organic compounds; Organoheterocyclic compounds; Coumarans AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017363.txt b/BAFG/MSBNK-BAFG-CSL23111017363.txt index a39ffd8910a..4fd7434d926 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017363.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017363.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC1C(c2cc(ccc2O1)OS(=O)(=O)C)(C)C CH$IUPAC: InChI=1S/C13H18O5S/c1-5-16-12-13(2,3)10-8-9(18-19(4,14)15)6-7-11(10)17-12/h6-8,12H,5H2,1-4H3 CH$LINK: CAS 26225-79-6 CH$LINK: INCHIKEY IRCMYGHHKLLGHV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004189; Organic compounds; Organoheterocyclic compounds; Coumarans AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017364.txt b/BAFG/MSBNK-BAFG-CSL23111017364.txt index 0de80c93af9..d9d44724b34 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017364.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017364.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC1C(c2cc(ccc2O1)OS(=O)(=O)C)(C)C CH$IUPAC: InChI=1S/C13H18O5S/c1-5-16-12-13(2,3)10-8-9(18-19(4,14)15)6-7-11(10)17-12/h6-8,12H,5H2,1-4H3 CH$LINK: CAS 26225-79-6 CH$LINK: INCHIKEY IRCMYGHHKLLGHV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004189; Organic compounds; Organoheterocyclic compounds; Coumarans AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017365.txt b/BAFG/MSBNK-BAFG-CSL23111017365.txt index c1bd54ff74d..1b6a590fa08 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017365.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017365.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC1C(c2cc(ccc2O1)OS(=O)(=O)C)(C)C CH$IUPAC: InChI=1S/C13H18O5S/c1-5-16-12-13(2,3)10-8-9(18-19(4,14)15)6-7-11(10)17-12/h6-8,12H,5H2,1-4H3 CH$LINK: CAS 26225-79-6 CH$LINK: INCHIKEY IRCMYGHHKLLGHV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004189; Organic compounds; Organoheterocyclic compounds; Coumarans AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017366.txt b/BAFG/MSBNK-BAFG-CSL23111017366.txt index 0775662d7a5..b59516af84f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017366.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017366.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(N=C(N=C1OC(=O)N(C)C)N(C)C)C CH$IUPAC: InChI=1S/C11H18N4O2/c1-7-8(2)12-10(14(3)4)13-9(7)17-11(16)15(5)6/h1-6H3 CH$LINK: CAS 23103-98-2 CH$LINK: INCHIKEY YFGYUFNIOHWBOB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017367.txt b/BAFG/MSBNK-BAFG-CSL23111017367.txt index 1a28a8a38c4..97fb7258777 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017367.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017367.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(N=C(N=C1OC(=O)N(C)C)N(C)C)C CH$IUPAC: InChI=1S/C11H18N4O2/c1-7-8(2)12-10(14(3)4)13-9(7)17-11(16)15(5)6/h1-6H3 CH$LINK: CAS 23103-98-2 CH$LINK: INCHIKEY YFGYUFNIOHWBOB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017368.txt b/BAFG/MSBNK-BAFG-CSL23111017368.txt index 2c345d34cb7..f10f1cba000 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017368.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017368.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(N=C(N=C1OC(=O)N(C)C)N(C)C)C CH$IUPAC: InChI=1S/C11H18N4O2/c1-7-8(2)12-10(14(3)4)13-9(7)17-11(16)15(5)6/h1-6H3 CH$LINK: CAS 23103-98-2 CH$LINK: INCHIKEY YFGYUFNIOHWBOB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017369.txt b/BAFG/MSBNK-BAFG-CSL23111017369.txt index 7336438253c..22624cfe13c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017369.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017369.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(N=C(N=C1OC(=O)N(C)C)N(C)C)C CH$IUPAC: InChI=1S/C11H18N4O2/c1-7-8(2)12-10(14(3)4)13-9(7)17-11(16)15(5)6/h1-6H3 CH$LINK: CAS 23103-98-2 CH$LINK: INCHIKEY YFGYUFNIOHWBOB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017370.txt b/BAFG/MSBNK-BAFG-CSL23111017370.txt index 98a2be2138f..059298b3e3c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017370.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017370.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(N=C(N=C1OC(=O)N(C)C)N(C)C)C CH$IUPAC: InChI=1S/C11H18N4O2/c1-7-8(2)12-10(14(3)4)13-9(7)17-11(16)15(5)6/h1-6H3 CH$LINK: CAS 23103-98-2 CH$LINK: INCHIKEY YFGYUFNIOHWBOB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017371.txt b/BAFG/MSBNK-BAFG-CSL23111017371.txt index 13a90be8a31..44211e6bb1e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017371.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017371.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(N=C(N=C1OC(=O)N(C)C)N(C)C)C CH$IUPAC: InChI=1S/C11H18N4O2/c1-7-8(2)12-10(14(3)4)13-9(7)17-11(16)15(5)6/h1-6H3 CH$LINK: CAS 23103-98-2 CH$LINK: INCHIKEY YFGYUFNIOHWBOB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017372.txt b/BAFG/MSBNK-BAFG-CSL23111017372.txt index d369b986d5c..c5983c57e1a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017372.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017372.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(N=C(N=C1OC(=O)N(C)C)N(C)C)C CH$IUPAC: InChI=1S/C11H18N4O2/c1-7-8(2)12-10(14(3)4)13-9(7)17-11(16)15(5)6/h1-6H3 CH$LINK: CAS 23103-98-2 CH$LINK: INCHIKEY YFGYUFNIOHWBOB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017373.txt b/BAFG/MSBNK-BAFG-CSL23111017373.txt index 087190d37b7..f7df210926d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017373.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017373.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(N=C(N=C1OC(=O)N(C)C)N(C)C)C CH$IUPAC: InChI=1S/C11H18N4O2/c1-7-8(2)12-10(14(3)4)13-9(7)17-11(16)15(5)6/h1-6H3 CH$LINK: CAS 23103-98-2 CH$LINK: INCHIKEY YFGYUFNIOHWBOB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017374.txt b/BAFG/MSBNK-BAFG-CSL23111017374.txt index 9fd6f6bb23e..cb5724ea499 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017374.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017374.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(N=C(N=C1OC(=O)N(C)C)N(C)C)C CH$IUPAC: InChI=1S/C11H18N4O2/c1-7-8(2)12-10(14(3)4)13-9(7)17-11(16)15(5)6/h1-6H3 CH$LINK: CAS 23103-98-2 CH$LINK: INCHIKEY YFGYUFNIOHWBOB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017375.txt b/BAFG/MSBNK-BAFG-CSL23111017375.txt index 9b0c838024a..0f0d3530857 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017375.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017375.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(N=C(N=C1OC(=O)N(C)C)N(C)C)C CH$IUPAC: InChI=1S/C11H18N4O2/c1-7-8(2)12-10(14(3)4)13-9(7)17-11(16)15(5)6/h1-6H3 CH$LINK: CAS 23103-98-2 CH$LINK: INCHIKEY YFGYUFNIOHWBOB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017376.txt b/BAFG/MSBNK-BAFG-CSL23111017376.txt index 2190e3f5105..db394130e33 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017376.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017376.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(N=C(N=C1OC(=O)N(C)C)N(C)C)C CH$IUPAC: InChI=1S/C11H18N4O2/c1-7-8(2)12-10(14(3)4)13-9(7)17-11(16)15(5)6/h1-6H3 CH$LINK: CAS 23103-98-2 CH$LINK: INCHIKEY YFGYUFNIOHWBOB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017377.txt b/BAFG/MSBNK-BAFG-CSL23111017377.txt index 7bbf0dbea91..00abdb27c0a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017377.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017377.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(N=C(N=C1OC(=O)N(C)C)N(C)C)C CH$IUPAC: InChI=1S/C11H18N4O2/c1-7-8(2)12-10(14(3)4)13-9(7)17-11(16)15(5)6/h1-6H3 CH$LINK: CAS 23103-98-2 CH$LINK: INCHIKEY YFGYUFNIOHWBOB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017378.txt b/BAFG/MSBNK-BAFG-CSL23111017378.txt index 923684be50f..e237f0b1466 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017378.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017378.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(N=C(N=C1OC(=O)N(C)C)N(C)C)C CH$IUPAC: InChI=1S/C11H18N4O2/c1-7-8(2)12-10(14(3)4)13-9(7)17-11(16)15(5)6/h1-6H3 CH$LINK: CAS 23103-98-2 CH$LINK: INCHIKEY YFGYUFNIOHWBOB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017379.txt b/BAFG/MSBNK-BAFG-CSL23111017379.txt index 55552a43d81..9c6334acc31 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017379.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017379.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(N=C(N=C1OC(=O)N(C)C)N(C)C)C CH$IUPAC: InChI=1S/C11H18N4O2/c1-7-8(2)12-10(14(3)4)13-9(7)17-11(16)15(5)6/h1-6H3 CH$LINK: CAS 23103-98-2 CH$LINK: INCHIKEY YFGYUFNIOHWBOB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017380.txt b/BAFG/MSBNK-BAFG-CSL23111017380.txt index 9c2bd7fc421..51775a9024a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017380.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017380.txt @@ -15,6 +15,7 @@ CH$SMILES: C#CCN1c2cc(c(cc2OCC1=O)F)N3C(=O)C4=C(C3=O)CCCC4 CH$IUPAC: InChI=1S/C19H15FN2O4/c1-2-7-21-15-9-14(13(20)8-16(15)26-10-17(21)23)22-18(24)11-5-3-4-6-12(11)19(22)25/h1,8-9H,3-7,10H2 CH$LINK: CAS 103361-09-7 CH$LINK: INCHIKEY FOUWCSDKDDHKQP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001437; Organic compounds; Organoheterocyclic compounds; Benzoxazines; Benzoxazinones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017381.txt b/BAFG/MSBNK-BAFG-CSL23111017381.txt index ab50ca0c344..2875ce7643a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017381.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017381.txt @@ -15,6 +15,7 @@ CH$SMILES: C#CCN1c2cc(c(cc2OCC1=O)F)N3C(=O)C4=C(C3=O)CCCC4 CH$IUPAC: InChI=1S/C19H15FN2O4/c1-2-7-21-15-9-14(13(20)8-16(15)26-10-17(21)23)22-18(24)11-5-3-4-6-12(11)19(22)25/h1,8-9H,3-7,10H2 CH$LINK: CAS 103361-09-7 CH$LINK: INCHIKEY FOUWCSDKDDHKQP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001437; Organic compounds; Organoheterocyclic compounds; Benzoxazines; Benzoxazinones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017382.txt b/BAFG/MSBNK-BAFG-CSL23111017382.txt index a1475b00846..f69b727e013 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017382.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017382.txt @@ -15,6 +15,7 @@ CH$SMILES: C#CCN1c2cc(c(cc2OCC1=O)F)N3C(=O)C4=C(C3=O)CCCC4 CH$IUPAC: InChI=1S/C19H15FN2O4/c1-2-7-21-15-9-14(13(20)8-16(15)26-10-17(21)23)22-18(24)11-5-3-4-6-12(11)19(22)25/h1,8-9H,3-7,10H2 CH$LINK: CAS 103361-09-7 CH$LINK: INCHIKEY FOUWCSDKDDHKQP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001437; Organic compounds; Organoheterocyclic compounds; Benzoxazines; Benzoxazinones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017383.txt b/BAFG/MSBNK-BAFG-CSL23111017383.txt index 6c2ee05339a..8963a8e4369 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017383.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017383.txt @@ -15,6 +15,7 @@ CH$SMILES: C#CCN1c2cc(c(cc2OCC1=O)F)N3C(=O)C4=C(C3=O)CCCC4 CH$IUPAC: InChI=1S/C19H15FN2O4/c1-2-7-21-15-9-14(13(20)8-16(15)26-10-17(21)23)22-18(24)11-5-3-4-6-12(11)19(22)25/h1,8-9H,3-7,10H2 CH$LINK: CAS 103361-09-7 CH$LINK: INCHIKEY FOUWCSDKDDHKQP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001437; Organic compounds; Organoheterocyclic compounds; Benzoxazines; Benzoxazinones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017384.txt b/BAFG/MSBNK-BAFG-CSL23111017384.txt index 76d42ed24eb..710d5325c9a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017384.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017384.txt @@ -15,6 +15,7 @@ CH$SMILES: C#CCN1c2cc(c(cc2OCC1=O)F)N3C(=O)C4=C(C3=O)CCCC4 CH$IUPAC: InChI=1S/C19H15FN2O4/c1-2-7-21-15-9-14(13(20)8-16(15)26-10-17(21)23)22-18(24)11-5-3-4-6-12(11)19(22)25/h1,8-9H,3-7,10H2 CH$LINK: CAS 103361-09-7 CH$LINK: INCHIKEY FOUWCSDKDDHKQP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001437; Organic compounds; Organoheterocyclic compounds; Benzoxazines; Benzoxazinones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017385.txt b/BAFG/MSBNK-BAFG-CSL23111017385.txt index 59bd26a92b5..6ac23938342 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017385.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017385.txt @@ -15,6 +15,7 @@ CH$SMILES: C#CCN1c2cc(c(cc2OCC1=O)F)N3C(=O)C4=C(C3=O)CCCC4 CH$IUPAC: InChI=1S/C19H15FN2O4/c1-2-7-21-15-9-14(13(20)8-16(15)26-10-17(21)23)22-18(24)11-5-3-4-6-12(11)19(22)25/h1,8-9H,3-7,10H2 CH$LINK: CAS 103361-09-7 CH$LINK: INCHIKEY FOUWCSDKDDHKQP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001437; Organic compounds; Organoheterocyclic compounds; Benzoxazines; Benzoxazinones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017386.txt b/BAFG/MSBNK-BAFG-CSL23111017386.txt index 430f7af7f45..dbaff3bab11 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017386.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017386.txt @@ -15,6 +15,7 @@ CH$SMILES: C#CCN1c2cc(c(cc2OCC1=O)F)N3C(=O)C4=C(C3=O)CCCC4 CH$IUPAC: InChI=1S/C19H15FN2O4/c1-2-7-21-15-9-14(13(20)8-16(15)26-10-17(21)23)22-18(24)11-5-3-4-6-12(11)19(22)25/h1,8-9H,3-7,10H2 CH$LINK: CAS 103361-09-7 CH$LINK: INCHIKEY FOUWCSDKDDHKQP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001437; Organic compounds; Organoheterocyclic compounds; Benzoxazines; Benzoxazinones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017387.txt b/BAFG/MSBNK-BAFG-CSL23111017387.txt index 432421e06db..b0246d5e6db 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017387.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017387.txt @@ -15,6 +15,7 @@ CH$SMILES: C#CCN1c2cc(c(cc2OCC1=O)F)N3C(=O)C4=C(C3=O)CCCC4 CH$IUPAC: InChI=1S/C19H15FN2O4/c1-2-7-21-15-9-14(13(20)8-16(15)26-10-17(21)23)22-18(24)11-5-3-4-6-12(11)19(22)25/h1,8-9H,3-7,10H2 CH$LINK: CAS 103361-09-7 CH$LINK: INCHIKEY FOUWCSDKDDHKQP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001437; Organic compounds; Organoheterocyclic compounds; Benzoxazines; Benzoxazinones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017388.txt b/BAFG/MSBNK-BAFG-CSL23111017388.txt index 91b5be06031..eda4a88adaa 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017388.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017388.txt @@ -15,6 +15,7 @@ CH$SMILES: C#CCN1c2cc(c(cc2OCC1=O)F)N3C(=O)C4=C(C3=O)CCCC4 CH$IUPAC: InChI=1S/C19H15FN2O4/c1-2-7-21-15-9-14(13(20)8-16(15)26-10-17(21)23)22-18(24)11-5-3-4-6-12(11)19(22)25/h1,8-9H,3-7,10H2 CH$LINK: CAS 103361-09-7 CH$LINK: INCHIKEY FOUWCSDKDDHKQP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001437; Organic compounds; Organoheterocyclic compounds; Benzoxazines; Benzoxazinones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017389.txt b/BAFG/MSBNK-BAFG-CSL23111017389.txt index 8f71e68da94..67dda52eb61 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017389.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017389.txt @@ -15,6 +15,7 @@ CH$SMILES: C#CCN1c2cc(c(cc2OCC1=O)F)N3C(=O)C4=C(C3=O)CCCC4 CH$IUPAC: InChI=1S/C19H15FN2O4/c1-2-7-21-15-9-14(13(20)8-16(15)26-10-17(21)23)22-18(24)11-5-3-4-6-12(11)19(22)25/h1,8-9H,3-7,10H2 CH$LINK: CAS 103361-09-7 CH$LINK: INCHIKEY FOUWCSDKDDHKQP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001437; Organic compounds; Organoheterocyclic compounds; Benzoxazines; Benzoxazinones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017390.txt b/BAFG/MSBNK-BAFG-CSL23111017390.txt index 830022c6306..1085be59216 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017390.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017390.txt @@ -15,6 +15,7 @@ CH$SMILES: C#CCN1c2cc(c(cc2OCC1=O)F)N3C(=O)C4=C(C3=O)CCCC4 CH$IUPAC: InChI=1S/C19H15FN2O4/c1-2-7-21-15-9-14(13(20)8-16(15)26-10-17(21)23)22-18(24)11-5-3-4-6-12(11)19(22)25/h1,8-9H,3-7,10H2 CH$LINK: CAS 103361-09-7 CH$LINK: INCHIKEY FOUWCSDKDDHKQP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001437; Organic compounds; Organoheterocyclic compounds; Benzoxazines; Benzoxazinones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017391.txt b/BAFG/MSBNK-BAFG-CSL23111017391.txt index 9f9d287685b..b16be92c8af 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017391.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017391.txt @@ -15,6 +15,7 @@ CH$SMILES: C#CCN1c2cc(c(cc2OCC1=O)F)N3C(=O)C4=C(C3=O)CCCC4 CH$IUPAC: InChI=1S/C19H15FN2O4/c1-2-7-21-15-9-14(13(20)8-16(15)26-10-17(21)23)22-18(24)11-5-3-4-6-12(11)19(22)25/h1,8-9H,3-7,10H2 CH$LINK: CAS 103361-09-7 CH$LINK: INCHIKEY FOUWCSDKDDHKQP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001437; Organic compounds; Organoheterocyclic compounds; Benzoxazines; Benzoxazinones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017392.txt b/BAFG/MSBNK-BAFG-CSL23111017392.txt index 918624d3272..02821ce1269 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017392.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017392.txt @@ -15,6 +15,7 @@ CH$SMILES: C#CCN1c2cc(c(cc2OCC1=O)F)N3C(=O)C4=C(C3=O)CCCC4 CH$IUPAC: InChI=1S/C19H15FN2O4/c1-2-7-21-15-9-14(13(20)8-16(15)26-10-17(21)23)22-18(24)11-5-3-4-6-12(11)19(22)25/h1,8-9H,3-7,10H2 CH$LINK: CAS 103361-09-7 CH$LINK: INCHIKEY FOUWCSDKDDHKQP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001437; Organic compounds; Organoheterocyclic compounds; Benzoxazines; Benzoxazinones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017393.txt b/BAFG/MSBNK-BAFG-CSL23111017393.txt index 4ac1db82aa1..d89725b0525 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017393.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017393.txt @@ -15,6 +15,7 @@ CH$SMILES: C#CCN1c2cc(c(cc2OCC1=O)F)N3C(=O)C4=C(C3=O)CCCC4 CH$IUPAC: InChI=1S/C19H15FN2O4/c1-2-7-21-15-9-14(13(20)8-16(15)26-10-17(21)23)22-18(24)11-5-3-4-6-12(11)19(22)25/h1,8-9H,3-7,10H2 CH$LINK: CAS 103361-09-7 CH$LINK: INCHIKEY FOUWCSDKDDHKQP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001437; Organic compounds; Organoheterocyclic compounds; Benzoxazines; Benzoxazinones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017394.txt b/BAFG/MSBNK-BAFG-CSL23111017394.txt index 450a203cfc5..7cda249c2ab 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017394.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017394.txt @@ -15,6 +15,7 @@ CH$SMILES: C#CCN1c2cc(c(cc2OCC1=O)F)N3C(=O)C4=C(C3=O)CCCC4 CH$IUPAC: InChI=1S/C19H15FN2O4/c1-2-7-21-15-9-14(13(20)8-16(15)26-10-17(21)23)22-18(24)11-5-3-4-6-12(11)19(22)25/h1,8-9H,3-7,10H2 CH$LINK: CAS 103361-09-7 CH$LINK: INCHIKEY FOUWCSDKDDHKQP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001437; Organic compounds; Organoheterocyclic compounds; Benzoxazines; Benzoxazinones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017395.txt b/BAFG/MSBNK-BAFG-CSL23111017395.txt index 1552dc553b7..0b3de1f6573 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017395.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017395.txt @@ -15,6 +15,7 @@ CH$SMILES: C#CCN1c2cc(c(cc2OCC1=O)F)N3C(=O)C4=C(C3=O)CCCC4 CH$IUPAC: InChI=1S/C19H15FN2O4/c1-2-7-21-15-9-14(13(20)8-16(15)26-10-17(21)23)22-18(24)11-5-3-4-6-12(11)19(22)25/h1,8-9H,3-7,10H2 CH$LINK: CAS 103361-09-7 CH$LINK: INCHIKEY FOUWCSDKDDHKQP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001437; Organic compounds; Organoheterocyclic compounds; Benzoxazines; Benzoxazinones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017396.txt b/BAFG/MSBNK-BAFG-CSL23111017396.txt index 9b911fa6ae9..70958f6e9f1 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017396.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017396.txt @@ -15,6 +15,7 @@ CH$SMILES: CS(=O)(=O)C1=CC(=C(C=C1)C(=O)C2C(=O)CCCC2=O)[N+](=O)[O-] CH$IUPAC: InChI=1S/C14H13NO7S/c1-23(21,22)8-5-6-9(10(7-8)15(19)20)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3 CH$LINK: CAS 104206-82-8 CH$LINK: INCHIKEY KPUREKXXPHOJQT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017397.txt b/BAFG/MSBNK-BAFG-CSL23111017397.txt index b4781ef32ee..1e847e80e52 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017397.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017397.txt @@ -15,6 +15,7 @@ CH$SMILES: CS(=O)(=O)C1=CC(=C(C=C1)C(=O)C2C(=O)CCCC2=O)[N+](=O)[O-] CH$IUPAC: InChI=1S/C14H13NO7S/c1-23(21,22)8-5-6-9(10(7-8)15(19)20)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3 CH$LINK: CAS 104206-82-8 CH$LINK: INCHIKEY KPUREKXXPHOJQT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017398.txt b/BAFG/MSBNK-BAFG-CSL23111017398.txt index 9d45b051059..1774de60816 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017398.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017398.txt @@ -15,6 +15,7 @@ CH$SMILES: CS(=O)(=O)C1=CC(=C(C=C1)C(=O)C2C(=O)CCCC2=O)[N+](=O)[O-] CH$IUPAC: InChI=1S/C14H13NO7S/c1-23(21,22)8-5-6-9(10(7-8)15(19)20)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3 CH$LINK: CAS 104206-82-8 CH$LINK: INCHIKEY KPUREKXXPHOJQT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017399.txt b/BAFG/MSBNK-BAFG-CSL23111017399.txt index 6671e5fbdc1..093be43397a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017399.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017399.txt @@ -15,6 +15,7 @@ CH$SMILES: CS(=O)(=O)C1=CC(=C(C=C1)C(=O)C2C(=O)CCCC2=O)[N+](=O)[O-] CH$IUPAC: InChI=1S/C14H13NO7S/c1-23(21,22)8-5-6-9(10(7-8)15(19)20)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3 CH$LINK: CAS 104206-82-8 CH$LINK: INCHIKEY KPUREKXXPHOJQT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017400.txt b/BAFG/MSBNK-BAFG-CSL23111017400.txt index 47f13734553..6152dd6be5b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017400.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017400.txt @@ -15,6 +15,7 @@ CH$SMILES: CS(=O)(=O)C1=CC(=C(C=C1)C(=O)C2C(=O)CCCC2=O)[N+](=O)[O-] CH$IUPAC: InChI=1S/C14H13NO7S/c1-23(21,22)8-5-6-9(10(7-8)15(19)20)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3 CH$LINK: CAS 104206-82-8 CH$LINK: INCHIKEY KPUREKXXPHOJQT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017401.txt b/BAFG/MSBNK-BAFG-CSL23111017401.txt index 0d5325a2c79..922f42a5808 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017401.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017401.txt @@ -15,6 +15,7 @@ CH$SMILES: CS(=O)(=O)C1=CC(=C(C=C1)C(=O)C2C(=O)CCCC2=O)[N+](=O)[O-] CH$IUPAC: InChI=1S/C14H13NO7S/c1-23(21,22)8-5-6-9(10(7-8)15(19)20)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3 CH$LINK: CAS 104206-82-8 CH$LINK: INCHIKEY KPUREKXXPHOJQT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017402.txt b/BAFG/MSBNK-BAFG-CSL23111017402.txt index 6d4a56d38ce..092d573e025 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017402.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017402.txt @@ -15,6 +15,7 @@ CH$SMILES: CS(=O)(=O)C1=CC(=C(C=C1)C(=O)C2C(=O)CCCC2=O)[N+](=O)[O-] CH$IUPAC: InChI=1S/C14H13NO7S/c1-23(21,22)8-5-6-9(10(7-8)15(19)20)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3 CH$LINK: CAS 104206-82-8 CH$LINK: INCHIKEY KPUREKXXPHOJQT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017403.txt b/BAFG/MSBNK-BAFG-CSL23111017403.txt index b098bdd82ab..58891d74fc4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017403.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017403.txt @@ -15,6 +15,7 @@ CH$SMILES: CS(=O)(=O)C1=CC(=C(C=C1)C(=O)C2C(=O)CCCC2=O)[N+](=O)[O-] CH$IUPAC: InChI=1S/C14H13NO7S/c1-23(21,22)8-5-6-9(10(7-8)15(19)20)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3 CH$LINK: CAS 104206-82-8 CH$LINK: INCHIKEY KPUREKXXPHOJQT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017404.txt b/BAFG/MSBNK-BAFG-CSL23111017404.txt index db982033d70..40f1fa3d8ac 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017404.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017404.txt @@ -15,6 +15,7 @@ CH$SMILES: CS(=O)(=O)C1=CC(=C(C=C1)C(=O)C2C(=O)CCCC2=O)[N+](=O)[O-] CH$IUPAC: InChI=1S/C14H13NO7S/c1-23(21,22)8-5-6-9(10(7-8)15(19)20)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3 CH$LINK: CAS 104206-82-8 CH$LINK: INCHIKEY KPUREKXXPHOJQT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017405.txt b/BAFG/MSBNK-BAFG-CSL23111017405.txt index 069e73f9c27..b408f2bc6b8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017405.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017405.txt @@ -15,6 +15,7 @@ CH$SMILES: CS(=O)(=O)C1=CC(=C(C=C1)C(=O)C2C(=O)CCCC2=O)[N+](=O)[O-] CH$IUPAC: InChI=1S/C14H13NO7S/c1-23(21,22)8-5-6-9(10(7-8)15(19)20)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3 CH$LINK: CAS 104206-82-8 CH$LINK: INCHIKEY KPUREKXXPHOJQT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017406.txt b/BAFG/MSBNK-BAFG-CSL23111017406.txt index d509c5d4198..d44aab6d5f3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017406.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017406.txt @@ -15,6 +15,7 @@ CH$SMILES: CS(=O)(=O)C1=CC(=C(C=C1)C(=O)C2C(=O)CCCC2=O)[N+](=O)[O-] CH$IUPAC: InChI=1S/C14H13NO7S/c1-23(21,22)8-5-6-9(10(7-8)15(19)20)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3 CH$LINK: CAS 104206-82-8 CH$LINK: INCHIKEY KPUREKXXPHOJQT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017407.txt b/BAFG/MSBNK-BAFG-CSL23111017407.txt index ddd44f0d3f7..19ad018c124 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017407.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017407.txt @@ -15,6 +15,7 @@ CH$SMILES: CS(=O)(=O)C1=CC(=C(C=C1)C(=O)C2C(=O)CCCC2=O)[N+](=O)[O-] CH$IUPAC: InChI=1S/C14H13NO7S/c1-23(21,22)8-5-6-9(10(7-8)15(19)20)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3 CH$LINK: CAS 104206-82-8 CH$LINK: INCHIKEY KPUREKXXPHOJQT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017408.txt b/BAFG/MSBNK-BAFG-CSL23111017408.txt index 429a102f1c2..1bd987251a9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017408.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017408.txt @@ -15,6 +15,7 @@ CH$SMILES: CS(=O)(=O)C1=CC(=C(C=C1)C(=O)C2C(=O)CCCC2=O)[N+](=O)[O-] CH$IUPAC: InChI=1S/C14H13NO7S/c1-23(21,22)8-5-6-9(10(7-8)15(19)20)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3 CH$LINK: CAS 104206-82-8 CH$LINK: INCHIKEY KPUREKXXPHOJQT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017409.txt b/BAFG/MSBNK-BAFG-CSL23111017409.txt index 5de007a3879..9bf813810e7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017409.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017409.txt @@ -15,6 +15,7 @@ CH$SMILES: CS(=O)(=O)C1=CC(=C(C=C1)C(=O)C2C(=O)CCCC2=O)[N+](=O)[O-] CH$IUPAC: InChI=1S/C14H13NO7S/c1-23(21,22)8-5-6-9(10(7-8)15(19)20)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3 CH$LINK: CAS 104206-82-8 CH$LINK: INCHIKEY KPUREKXXPHOJQT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017410.txt b/BAFG/MSBNK-BAFG-CSL23111017410.txt index 49ae47792ce..75c256f900c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017410.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017410.txt @@ -15,6 +15,7 @@ CH$SMILES: CS(=O)(=O)C1=CC(=C(C=C1)C(=O)C2C(=O)CCCC2=O)[N+](=O)[O-] CH$IUPAC: InChI=1S/C14H13NO7S/c1-23(21,22)8-5-6-9(10(7-8)15(19)20)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3 CH$LINK: CAS 104206-82-8 CH$LINK: INCHIKEY KPUREKXXPHOJQT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017411.txt b/BAFG/MSBNK-BAFG-CSL23111017411.txt index 08f3a51f7bc..d0971703b73 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017411.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017411.txt @@ -15,6 +15,7 @@ CH$SMILES: CS(=O)(=O)C1=CC(=C(C=C1)C(=O)C2C(=O)CCCC2=O)[N+](=O)[O-] CH$IUPAC: InChI=1S/C14H13NO7S/c1-23(21,22)8-5-6-9(10(7-8)15(19)20)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3 CH$LINK: CAS 104206-82-8 CH$LINK: INCHIKEY KPUREKXXPHOJQT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017412.txt b/BAFG/MSBNK-BAFG-CSL23111017412.txt index c42ee8b7884..071501087e6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017412.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017412.txt @@ -15,6 +15,7 @@ CH$SMILES: Cn1cc(c(n1)C(F)F)C(=O)Nc2ccccc2c3cc(c(c(c3)F)F)F CH$IUPAC: InChI=1S/C18H12F5N3O/c1-26-8-11(16(25-26)17(22)23)18(27)24-14-5-3-2-4-10(14)9-6-12(19)15(21)13(20)7-9/h2-8,17H,1H3,(H,24,27) CH$LINK: CAS 907204-31-3 CH$LINK: INCHIKEY SXSGXWCSHSVPGB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017413.txt b/BAFG/MSBNK-BAFG-CSL23111017413.txt index bcd7f8c2a66..55c062172b5 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017413.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017413.txt @@ -15,6 +15,7 @@ CH$SMILES: Cn1cc(c(n1)C(F)F)C(=O)Nc2ccccc2c3cc(c(c(c3)F)F)F CH$IUPAC: InChI=1S/C18H12F5N3O/c1-26-8-11(16(25-26)17(22)23)18(27)24-14-5-3-2-4-10(14)9-6-12(19)15(21)13(20)7-9/h2-8,17H,1H3,(H,24,27) CH$LINK: CAS 907204-31-3 CH$LINK: INCHIKEY SXSGXWCSHSVPGB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017414.txt b/BAFG/MSBNK-BAFG-CSL23111017414.txt index 0cfed2c0fdb..24405a80232 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017414.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017414.txt @@ -15,6 +15,7 @@ CH$SMILES: Cn1cc(c(n1)C(F)F)C(=O)Nc2ccccc2c3cc(c(c(c3)F)F)F CH$IUPAC: InChI=1S/C18H12F5N3O/c1-26-8-11(16(25-26)17(22)23)18(27)24-14-5-3-2-4-10(14)9-6-12(19)15(21)13(20)7-9/h2-8,17H,1H3,(H,24,27) CH$LINK: CAS 907204-31-3 CH$LINK: INCHIKEY SXSGXWCSHSVPGB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017415.txt b/BAFG/MSBNK-BAFG-CSL23111017415.txt index 28d3d5b8452..8317eedbac5 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017415.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017415.txt @@ -15,6 +15,7 @@ CH$SMILES: Cn1cc(c(n1)C(F)F)C(=O)Nc2ccccc2c3cc(c(c(c3)F)F)F CH$IUPAC: InChI=1S/C18H12F5N3O/c1-26-8-11(16(25-26)17(22)23)18(27)24-14-5-3-2-4-10(14)9-6-12(19)15(21)13(20)7-9/h2-8,17H,1H3,(H,24,27) CH$LINK: CAS 907204-31-3 CH$LINK: INCHIKEY SXSGXWCSHSVPGB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017416.txt b/BAFG/MSBNK-BAFG-CSL23111017416.txt index d57763e7aed..51ce445764e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017416.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017416.txt @@ -15,6 +15,7 @@ CH$SMILES: Cn1cc(c(n1)C(F)F)C(=O)Nc2ccccc2c3cc(c(c(c3)F)F)F CH$IUPAC: InChI=1S/C18H12F5N3O/c1-26-8-11(16(25-26)17(22)23)18(27)24-14-5-3-2-4-10(14)9-6-12(19)15(21)13(20)7-9/h2-8,17H,1H3,(H,24,27) CH$LINK: CAS 907204-31-3 CH$LINK: INCHIKEY SXSGXWCSHSVPGB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017417.txt b/BAFG/MSBNK-BAFG-CSL23111017417.txt index 3b944185dea..4698dc21b34 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017417.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017417.txt @@ -15,6 +15,7 @@ CH$SMILES: Cn1cc(c(n1)C(F)F)C(=O)Nc2ccccc2c3cc(c(c(c3)F)F)F CH$IUPAC: InChI=1S/C18H12F5N3O/c1-26-8-11(16(25-26)17(22)23)18(27)24-14-5-3-2-4-10(14)9-6-12(19)15(21)13(20)7-9/h2-8,17H,1H3,(H,24,27) CH$LINK: CAS 907204-31-3 CH$LINK: INCHIKEY SXSGXWCSHSVPGB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017418.txt b/BAFG/MSBNK-BAFG-CSL23111017418.txt index 206492e58b7..21975557bee 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017418.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017418.txt @@ -15,6 +15,7 @@ CH$SMILES: Cn1cc(c(n1)C(F)F)C(=O)Nc2ccccc2c3cc(c(c(c3)F)F)F CH$IUPAC: InChI=1S/C18H12F5N3O/c1-26-8-11(16(25-26)17(22)23)18(27)24-14-5-3-2-4-10(14)9-6-12(19)15(21)13(20)7-9/h2-8,17H,1H3,(H,24,27) CH$LINK: CAS 907204-31-3 CH$LINK: INCHIKEY SXSGXWCSHSVPGB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017419.txt b/BAFG/MSBNK-BAFG-CSL23111017419.txt index 5aa6c164b9b..174c3b06580 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017419.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017419.txt @@ -15,6 +15,7 @@ CH$SMILES: Cn1cc(c(n1)C(F)F)C(=O)Nc2ccccc2c3cc(c(c(c3)F)F)F CH$IUPAC: InChI=1S/C18H12F5N3O/c1-26-8-11(16(25-26)17(22)23)18(27)24-14-5-3-2-4-10(14)9-6-12(19)15(21)13(20)7-9/h2-8,17H,1H3,(H,24,27) CH$LINK: CAS 907204-31-3 CH$LINK: INCHIKEY SXSGXWCSHSVPGB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017420.txt b/BAFG/MSBNK-BAFG-CSL23111017420.txt index 83d691045fd..af100d01a2b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017420.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017420.txt @@ -15,6 +15,7 @@ CH$SMILES: Cn1cc(c(n1)C(F)F)C(=O)Nc2ccccc2c3cc(c(c(c3)F)F)F CH$IUPAC: InChI=1S/C18H12F5N3O/c1-26-8-11(16(25-26)17(22)23)18(27)24-14-5-3-2-4-10(14)9-6-12(19)15(21)13(20)7-9/h2-8,17H,1H3,(H,24,27) CH$LINK: CAS 907204-31-3 CH$LINK: INCHIKEY SXSGXWCSHSVPGB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017421.txt b/BAFG/MSBNK-BAFG-CSL23111017421.txt index f1f24eaa8cd..6279fc58e81 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017421.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017421.txt @@ -15,6 +15,7 @@ CH$SMILES: Cn1cc(c(n1)C(F)F)C(=O)Nc2ccccc2c3cc(c(c(c3)F)F)F CH$IUPAC: InChI=1S/C18H12F5N3O/c1-26-8-11(16(25-26)17(22)23)18(27)24-14-5-3-2-4-10(14)9-6-12(19)15(21)13(20)7-9/h2-8,17H,1H3,(H,24,27) CH$LINK: CAS 907204-31-3 CH$LINK: INCHIKEY SXSGXWCSHSVPGB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017422.txt b/BAFG/MSBNK-BAFG-CSL23111017422.txt index 3b4132251a1..14dc7a19de7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017422.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017422.txt @@ -15,6 +15,7 @@ CH$SMILES: Cn1cc(c(n1)C(F)F)C(=O)Nc2ccccc2c3cc(c(c(c3)F)F)F CH$IUPAC: InChI=1S/C18H12F5N3O/c1-26-8-11(16(25-26)17(22)23)18(27)24-14-5-3-2-4-10(14)9-6-12(19)15(21)13(20)7-9/h2-8,17H,1H3,(H,24,27) CH$LINK: CAS 907204-31-3 CH$LINK: INCHIKEY SXSGXWCSHSVPGB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017423.txt b/BAFG/MSBNK-BAFG-CSL23111017423.txt index b4d77a29240..2e9b9ebcf18 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017423.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017423.txt @@ -15,6 +15,7 @@ CH$SMILES: Cn1cc(c(n1)C(F)F)C(=O)Nc2ccccc2c3cc(c(c(c3)F)F)F CH$IUPAC: InChI=1S/C18H12F5N3O/c1-26-8-11(16(25-26)17(22)23)18(27)24-14-5-3-2-4-10(14)9-6-12(19)15(21)13(20)7-9/h2-8,17H,1H3,(H,24,27) CH$LINK: CAS 907204-31-3 CH$LINK: INCHIKEY SXSGXWCSHSVPGB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017424.txt b/BAFG/MSBNK-BAFG-CSL23111017424.txt index f281ab6369a..afc672ac76b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017424.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017424.txt @@ -15,6 +15,7 @@ CH$SMILES: Cn1cc(c(n1)C(F)F)C(=O)Nc2ccccc2c3cc(c(c(c3)F)F)F CH$IUPAC: InChI=1S/C18H12F5N3O/c1-26-8-11(16(25-26)17(22)23)18(27)24-14-5-3-2-4-10(14)9-6-12(19)15(21)13(20)7-9/h2-8,17H,1H3,(H,24,27) CH$LINK: CAS 907204-31-3 CH$LINK: INCHIKEY SXSGXWCSHSVPGB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017425.txt b/BAFG/MSBNK-BAFG-CSL23111017425.txt index 2e600d42668..d1d47a92c46 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017425.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017425.txt @@ -15,6 +15,7 @@ CH$SMILES: Cn1cc(c(n1)C(F)F)C(=O)Nc2ccccc2c3cc(c(c(c3)F)F)F CH$IUPAC: InChI=1S/C18H12F5N3O/c1-26-8-11(16(25-26)17(22)23)18(27)24-14-5-3-2-4-10(14)9-6-12(19)15(21)13(20)7-9/h2-8,17H,1H3,(H,24,27) CH$LINK: CAS 907204-31-3 CH$LINK: INCHIKEY SXSGXWCSHSVPGB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017426.txt b/BAFG/MSBNK-BAFG-CSL23111017426.txt index d957085501b..063475c2263 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017426.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017426.txt @@ -15,6 +15,7 @@ CH$SMILES: Cn1cc(c(n1)C(F)F)C(=O)Nc2ccccc2c3cc(c(c(c3)F)F)F CH$IUPAC: InChI=1S/C18H12F5N3O/c1-26-8-11(16(25-26)17(22)23)18(27)24-14-5-3-2-4-10(14)9-6-12(19)15(21)13(20)7-9/h2-8,17H,1H3,(H,24,27) CH$LINK: CAS 907204-31-3 CH$LINK: INCHIKEY SXSGXWCSHSVPGB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017427.txt b/BAFG/MSBNK-BAFG-CSL23111017427.txt index 2c8692c7d0c..4f65e50046b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017427.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017427.txt @@ -15,6 +15,7 @@ CH$SMILES: Cn1cc(c(n1)C(F)F)C(=O)Nc2ccccc2c3cc(c(c(c3)F)F)F CH$IUPAC: InChI=1S/C18H12F5N3O/c1-26-8-11(16(25-26)17(22)23)18(27)24-14-5-3-2-4-10(14)9-6-12(19)15(21)13(20)7-9/h2-8,17H,1H3,(H,24,27) CH$LINK: CAS 907204-31-3 CH$LINK: INCHIKEY SXSGXWCSHSVPGB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017428.txt b/BAFG/MSBNK-BAFG-CSL23111017428.txt index e5f2e4db2d0..bfce788a359 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017428.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017428.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(=NC(=N1)NC2=CC=CC=C2)C CH$IUPAC: InChI=1S/C12H13N3/c1-9-8-10(2)14-12(13-9)15-11-6-4-3-5-7-11/h3-8H,1-2H3,(H,13,14,15) CH$LINK: CAS 53112-28-0 CH$LINK: INCHIKEY ZLIBICFPKPWGIZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000284; Organic compounds; Benzenoids; Benzene and substituted derivatives; Aniline and substituted anilines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017429.txt b/BAFG/MSBNK-BAFG-CSL23111017429.txt index 543f3d90899..2782d169ba8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017429.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017429.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(=NC(=N1)NC2=CC=CC=C2)C CH$IUPAC: InChI=1S/C12H13N3/c1-9-8-10(2)14-12(13-9)15-11-6-4-3-5-7-11/h3-8H,1-2H3,(H,13,14,15) CH$LINK: CAS 53112-28-0 CH$LINK: INCHIKEY ZLIBICFPKPWGIZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000284; Organic compounds; Benzenoids; Benzene and substituted derivatives; Aniline and substituted anilines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017430.txt b/BAFG/MSBNK-BAFG-CSL23111017430.txt index 5408f229cec..878f23d9b51 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017430.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017430.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(=NC(=N1)NC2=CC=CC=C2)C CH$IUPAC: InChI=1S/C12H13N3/c1-9-8-10(2)14-12(13-9)15-11-6-4-3-5-7-11/h3-8H,1-2H3,(H,13,14,15) CH$LINK: CAS 53112-28-0 CH$LINK: INCHIKEY ZLIBICFPKPWGIZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000284; Organic compounds; Benzenoids; Benzene and substituted derivatives; Aniline and substituted anilines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017431.txt b/BAFG/MSBNK-BAFG-CSL23111017431.txt index 3fe94cb5b23..22f7fbf154a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017431.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017431.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(=NC(=N1)NC2=CC=CC=C2)C CH$IUPAC: InChI=1S/C12H13N3/c1-9-8-10(2)14-12(13-9)15-11-6-4-3-5-7-11/h3-8H,1-2H3,(H,13,14,15) CH$LINK: CAS 53112-28-0 CH$LINK: INCHIKEY ZLIBICFPKPWGIZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000284; Organic compounds; Benzenoids; Benzene and substituted derivatives; Aniline and substituted anilines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017432.txt b/BAFG/MSBNK-BAFG-CSL23111017432.txt index 980f34a7b58..45fc000fa96 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017432.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017432.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(=NC(=N1)NC2=CC=CC=C2)C CH$IUPAC: InChI=1S/C12H13N3/c1-9-8-10(2)14-12(13-9)15-11-6-4-3-5-7-11/h3-8H,1-2H3,(H,13,14,15) CH$LINK: CAS 53112-28-0 CH$LINK: INCHIKEY ZLIBICFPKPWGIZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000284; Organic compounds; Benzenoids; Benzene and substituted derivatives; Aniline and substituted anilines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017433.txt b/BAFG/MSBNK-BAFG-CSL23111017433.txt index 9a4769b9628..7372e42df7d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017433.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017433.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(=NC(=N1)NC2=CC=CC=C2)C CH$IUPAC: InChI=1S/C12H13N3/c1-9-8-10(2)14-12(13-9)15-11-6-4-3-5-7-11/h3-8H,1-2H3,(H,13,14,15) CH$LINK: CAS 53112-28-0 CH$LINK: INCHIKEY ZLIBICFPKPWGIZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000284; Organic compounds; Benzenoids; Benzene and substituted derivatives; Aniline and substituted anilines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017434.txt b/BAFG/MSBNK-BAFG-CSL23111017434.txt index f1d96eafce1..50500cfd3b3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017434.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017434.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(=NC(=N1)NC2=CC=CC=C2)C CH$IUPAC: InChI=1S/C12H13N3/c1-9-8-10(2)14-12(13-9)15-11-6-4-3-5-7-11/h3-8H,1-2H3,(H,13,14,15) CH$LINK: CAS 53112-28-0 CH$LINK: INCHIKEY ZLIBICFPKPWGIZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000284; Organic compounds; Benzenoids; Benzene and substituted derivatives; Aniline and substituted anilines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017435.txt b/BAFG/MSBNK-BAFG-CSL23111017435.txt index af92a5c9bfc..e123c0164b5 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017435.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017435.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(=NC(=N1)NC2=CC=CC=C2)C CH$IUPAC: InChI=1S/C12H13N3/c1-9-8-10(2)14-12(13-9)15-11-6-4-3-5-7-11/h3-8H,1-2H3,(H,13,14,15) CH$LINK: CAS 53112-28-0 CH$LINK: INCHIKEY ZLIBICFPKPWGIZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000284; Organic compounds; Benzenoids; Benzene and substituted derivatives; Aniline and substituted anilines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017436.txt b/BAFG/MSBNK-BAFG-CSL23111017436.txt index b71c56b7479..3b9ca22798a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017436.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017436.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(=NC(=N1)NC2=CC=CC=C2)C CH$IUPAC: InChI=1S/C12H13N3/c1-9-8-10(2)14-12(13-9)15-11-6-4-3-5-7-11/h3-8H,1-2H3,(H,13,14,15) CH$LINK: CAS 53112-28-0 CH$LINK: INCHIKEY ZLIBICFPKPWGIZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000284; Organic compounds; Benzenoids; Benzene and substituted derivatives; Aniline and substituted anilines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017437.txt b/BAFG/MSBNK-BAFG-CSL23111017437.txt index b42638ad565..081144ef597 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017437.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017437.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(=NC(=N1)NC2=CC=CC=C2)C CH$IUPAC: InChI=1S/C12H13N3/c1-9-8-10(2)14-12(13-9)15-11-6-4-3-5-7-11/h3-8H,1-2H3,(H,13,14,15) CH$LINK: CAS 53112-28-0 CH$LINK: INCHIKEY ZLIBICFPKPWGIZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000284; Organic compounds; Benzenoids; Benzene and substituted derivatives; Aniline and substituted anilines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017438.txt b/BAFG/MSBNK-BAFG-CSL23111017438.txt index 16a0082d449..e1d9369a6f1 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017438.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017438.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(=NC(=N1)NC2=CC=CC=C2)C CH$IUPAC: InChI=1S/C12H13N3/c1-9-8-10(2)14-12(13-9)15-11-6-4-3-5-7-11/h3-8H,1-2H3,(H,13,14,15) CH$LINK: CAS 53112-28-0 CH$LINK: INCHIKEY ZLIBICFPKPWGIZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000284; Organic compounds; Benzenoids; Benzene and substituted derivatives; Aniline and substituted anilines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017439.txt b/BAFG/MSBNK-BAFG-CSL23111017439.txt index 696f1ea1fb9..9a3b16ac2d9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017439.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017439.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(=NC(=N1)NC2=CC=CC=C2)C CH$IUPAC: InChI=1S/C12H13N3/c1-9-8-10(2)14-12(13-9)15-11-6-4-3-5-7-11/h3-8H,1-2H3,(H,13,14,15) CH$LINK: CAS 53112-28-0 CH$LINK: INCHIKEY ZLIBICFPKPWGIZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000284; Organic compounds; Benzenoids; Benzene and substituted derivatives; Aniline and substituted anilines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017440.txt b/BAFG/MSBNK-BAFG-CSL23111017440.txt index 77a6065d228..d196717e355 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017440.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017440.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(=NC(=N1)NC2=CC=CC=C2)C CH$IUPAC: InChI=1S/C12H13N3/c1-9-8-10(2)14-12(13-9)15-11-6-4-3-5-7-11/h3-8H,1-2H3,(H,13,14,15) CH$LINK: CAS 53112-28-0 CH$LINK: INCHIKEY ZLIBICFPKPWGIZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000284; Organic compounds; Benzenoids; Benzene and substituted derivatives; Aniline and substituted anilines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017441.txt b/BAFG/MSBNK-BAFG-CSL23111017441.txt index cd69ae21ed3..2d4a71700fd 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017441.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017441.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(=NC(=N1)NC2=CC=CC=C2)C CH$IUPAC: InChI=1S/C12H13N3/c1-9-8-10(2)14-12(13-9)15-11-6-4-3-5-7-11/h3-8H,1-2H3,(H,13,14,15) CH$LINK: CAS 53112-28-0 CH$LINK: INCHIKEY ZLIBICFPKPWGIZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000284; Organic compounds; Benzenoids; Benzene and substituted derivatives; Aniline and substituted anilines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017442.txt b/BAFG/MSBNK-BAFG-CSL23111017442.txt index bfe56fec793..88e76e21677 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017442.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017442.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(=NC(=N1)NC2=CC=CC=C2)C CH$IUPAC: InChI=1S/C12H13N3/c1-9-8-10(2)14-12(13-9)15-11-6-4-3-5-7-11/h3-8H,1-2H3,(H,13,14,15) CH$LINK: CAS 53112-28-0 CH$LINK: INCHIKEY ZLIBICFPKPWGIZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000284; Organic compounds; Benzenoids; Benzene and substituted derivatives; Aniline and substituted anilines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017443.txt b/BAFG/MSBNK-BAFG-CSL23111017443.txt index ea0d3135b75..6e1d40b5069 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017443.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017443.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(=NC(=N1)NC2=CC=CC=C2)C CH$IUPAC: InChI=1S/C12H13N3/c1-9-8-10(2)14-12(13-9)15-11-6-4-3-5-7-11/h3-8H,1-2H3,(H,13,14,15) CH$LINK: CAS 53112-28-0 CH$LINK: INCHIKEY ZLIBICFPKPWGIZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000284; Organic compounds; Benzenoids; Benzene and substituted derivatives; Aniline and substituted anilines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017444.txt b/BAFG/MSBNK-BAFG-CSL23111017444.txt index eda9339b669..d4cd40c42b7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017444.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017444.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)C1C2CCC(N2C)CC1OC(=O)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C18H23NO4/c1-3-22-18(21)16-14-10-9-13(19(14)2)11-15(16)23-17(20)12-7-5-4-6-8-12/h4-8,13-16H,3,9-11H2,1-2H3 CH$LINK: CAS 529-38-4 CH$LINK: INCHIKEY NMPOSNRHZIWLLL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017445.txt b/BAFG/MSBNK-BAFG-CSL23111017445.txt index b837c9d9db7..c15d1b8ac74 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017445.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017445.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)C1C2CCC(N2C)CC1OC(=O)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C18H23NO4/c1-3-22-18(21)16-14-10-9-13(19(14)2)11-15(16)23-17(20)12-7-5-4-6-8-12/h4-8,13-16H,3,9-11H2,1-2H3 CH$LINK: CAS 529-38-4 CH$LINK: INCHIKEY NMPOSNRHZIWLLL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017446.txt b/BAFG/MSBNK-BAFG-CSL23111017446.txt index 14286c199bd..8dab8d676b1 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017446.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017446.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)C1C2CCC(N2C)CC1OC(=O)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C18H23NO4/c1-3-22-18(21)16-14-10-9-13(19(14)2)11-15(16)23-17(20)12-7-5-4-6-8-12/h4-8,13-16H,3,9-11H2,1-2H3 CH$LINK: CAS 529-38-4 CH$LINK: INCHIKEY NMPOSNRHZIWLLL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017447.txt b/BAFG/MSBNK-BAFG-CSL23111017447.txt index e32081ef5e5..373d1b5122d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017447.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017447.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)C1C2CCC(N2C)CC1OC(=O)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C18H23NO4/c1-3-22-18(21)16-14-10-9-13(19(14)2)11-15(16)23-17(20)12-7-5-4-6-8-12/h4-8,13-16H,3,9-11H2,1-2H3 CH$LINK: CAS 529-38-4 CH$LINK: INCHIKEY NMPOSNRHZIWLLL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017448.txt b/BAFG/MSBNK-BAFG-CSL23111017448.txt index 2d59c58d6db..279bbdfa602 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017448.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017448.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)C1C2CCC(N2C)CC1OC(=O)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C18H23NO4/c1-3-22-18(21)16-14-10-9-13(19(14)2)11-15(16)23-17(20)12-7-5-4-6-8-12/h4-8,13-16H,3,9-11H2,1-2H3 CH$LINK: CAS 529-38-4 CH$LINK: INCHIKEY NMPOSNRHZIWLLL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017449.txt b/BAFG/MSBNK-BAFG-CSL23111017449.txt index 0dd8c4557be..3692bc92baa 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017449.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017449.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)C1C2CCC(N2C)CC1OC(=O)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C18H23NO4/c1-3-22-18(21)16-14-10-9-13(19(14)2)11-15(16)23-17(20)12-7-5-4-6-8-12/h4-8,13-16H,3,9-11H2,1-2H3 CH$LINK: CAS 529-38-4 CH$LINK: INCHIKEY NMPOSNRHZIWLLL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017450.txt b/BAFG/MSBNK-BAFG-CSL23111017450.txt index ab2feefa710..a1132d9eefb 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017450.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017450.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)C1C2CCC(N2C)CC1OC(=O)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C18H23NO4/c1-3-22-18(21)16-14-10-9-13(19(14)2)11-15(16)23-17(20)12-7-5-4-6-8-12/h4-8,13-16H,3,9-11H2,1-2H3 CH$LINK: CAS 529-38-4 CH$LINK: INCHIKEY NMPOSNRHZIWLLL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017451.txt b/BAFG/MSBNK-BAFG-CSL23111017451.txt index d8295732b91..58f3e3ec91b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017451.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017451.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)C1C2CCC(N2C)CC1OC(=O)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C18H23NO4/c1-3-22-18(21)16-14-10-9-13(19(14)2)11-15(16)23-17(20)12-7-5-4-6-8-12/h4-8,13-16H,3,9-11H2,1-2H3 CH$LINK: CAS 529-38-4 CH$LINK: INCHIKEY NMPOSNRHZIWLLL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017452.txt b/BAFG/MSBNK-BAFG-CSL23111017452.txt index 8290cbc88c9..316454c083e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017452.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017452.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)C1C2CCC(N2C)CC1OC(=O)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C18H23NO4/c1-3-22-18(21)16-14-10-9-13(19(14)2)11-15(16)23-17(20)12-7-5-4-6-8-12/h4-8,13-16H,3,9-11H2,1-2H3 CH$LINK: CAS 529-38-4 CH$LINK: INCHIKEY NMPOSNRHZIWLLL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017453.txt b/BAFG/MSBNK-BAFG-CSL23111017453.txt index 07aa0ce9af6..22b9acf4d54 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017453.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017453.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)C1C2CCC(N2C)CC1OC(=O)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C18H23NO4/c1-3-22-18(21)16-14-10-9-13(19(14)2)11-15(16)23-17(20)12-7-5-4-6-8-12/h4-8,13-16H,3,9-11H2,1-2H3 CH$LINK: CAS 529-38-4 CH$LINK: INCHIKEY NMPOSNRHZIWLLL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017454.txt b/BAFG/MSBNK-BAFG-CSL23111017454.txt index 23fa835af83..b86d7a4773c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017454.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017454.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)C1C2CCC(N2C)CC1OC(=O)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C18H23NO4/c1-3-22-18(21)16-14-10-9-13(19(14)2)11-15(16)23-17(20)12-7-5-4-6-8-12/h4-8,13-16H,3,9-11H2,1-2H3 CH$LINK: CAS 529-38-4 CH$LINK: INCHIKEY NMPOSNRHZIWLLL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017455.txt b/BAFG/MSBNK-BAFG-CSL23111017455.txt index a2f0971db4b..12d778bc6c6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017455.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017455.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)C1C2CCC(N2C)CC1OC(=O)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C18H23NO4/c1-3-22-18(21)16-14-10-9-13(19(14)2)11-15(16)23-17(20)12-7-5-4-6-8-12/h4-8,13-16H,3,9-11H2,1-2H3 CH$LINK: CAS 529-38-4 CH$LINK: INCHIKEY NMPOSNRHZIWLLL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017456.txt b/BAFG/MSBNK-BAFG-CSL23111017456.txt index d27a860bc52..9c831936f88 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017456.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017456.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)C1C2CCC(N2C)CC1OC(=O)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C18H23NO4/c1-3-22-18(21)16-14-10-9-13(19(14)2)11-15(16)23-17(20)12-7-5-4-6-8-12/h4-8,13-16H,3,9-11H2,1-2H3 CH$LINK: CAS 529-38-4 CH$LINK: INCHIKEY NMPOSNRHZIWLLL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017457.txt b/BAFG/MSBNK-BAFG-CSL23111017457.txt index caf5c8a5de4..fe89434e551 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017457.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017457.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)C1C2CCC(N2C)CC1OC(=O)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C18H23NO4/c1-3-22-18(21)16-14-10-9-13(19(14)2)11-15(16)23-17(20)12-7-5-4-6-8-12/h4-8,13-16H,3,9-11H2,1-2H3 CH$LINK: CAS 529-38-4 CH$LINK: INCHIKEY NMPOSNRHZIWLLL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017458.txt b/BAFG/MSBNK-BAFG-CSL23111017458.txt index 178543c2d32..45e653a021b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017458.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017458.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)C1C2CCC(N2C)CC1OC(=O)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C18H23NO4/c1-3-22-18(21)16-14-10-9-13(19(14)2)11-15(16)23-17(20)12-7-5-4-6-8-12/h4-8,13-16H,3,9-11H2,1-2H3 CH$LINK: CAS 529-38-4 CH$LINK: INCHIKEY NMPOSNRHZIWLLL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017459.txt b/BAFG/MSBNK-BAFG-CSL23111017459.txt index d81a0e82d98..c681bbcad3d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017459.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017459.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)C1C2CCC(N2C)CC1OC(=O)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C18H23NO4/c1-3-22-18(21)16-14-10-9-13(19(14)2)11-15(16)23-17(20)12-7-5-4-6-8-12/h4-8,13-16H,3,9-11H2,1-2H3 CH$LINK: CAS 529-38-4 CH$LINK: INCHIKEY NMPOSNRHZIWLLL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017460.txt b/BAFG/MSBNK-BAFG-CSL23111017460.txt index ea6aefc3d7b..69ad33b8e7d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017460.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017460.txt @@ -15,6 +15,7 @@ CH$SMILES: c1cc(c(c(c1)Cl)C(=O)NCc2c(cc(cn2)C(F)(F)F)Cl)Cl CH$IUPAC: InChI=1S/C14H8Cl3F3N2O/c15-8-2-1-3-9(16)12(8)13(23)22-6-11-10(17)4-7(5-21-11)14(18,19)20/h1-5H,6H2,(H,22,23) CH$LINK: CAS 239110-15-7 CH$LINK: INCHIKEY GBOYJIHYACSLGN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017461.txt b/BAFG/MSBNK-BAFG-CSL23111017461.txt index d9261901ce2..858fdd7e9fa 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017461.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017461.txt @@ -15,6 +15,7 @@ CH$SMILES: c1cc(c(c(c1)Cl)C(=O)NCc2c(cc(cn2)C(F)(F)F)Cl)Cl CH$IUPAC: InChI=1S/C14H8Cl3F3N2O/c15-8-2-1-3-9(16)12(8)13(23)22-6-11-10(17)4-7(5-21-11)14(18,19)20/h1-5H,6H2,(H,22,23) CH$LINK: CAS 239110-15-7 CH$LINK: INCHIKEY GBOYJIHYACSLGN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017462.txt b/BAFG/MSBNK-BAFG-CSL23111017462.txt index 00fd6c07f4b..8dc2b99910f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017462.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017462.txt @@ -15,6 +15,7 @@ CH$SMILES: c1cc(c(c(c1)Cl)C(=O)NCc2c(cc(cn2)C(F)(F)F)Cl)Cl CH$IUPAC: InChI=1S/C14H8Cl3F3N2O/c15-8-2-1-3-9(16)12(8)13(23)22-6-11-10(17)4-7(5-21-11)14(18,19)20/h1-5H,6H2,(H,22,23) CH$LINK: CAS 239110-15-7 CH$LINK: INCHIKEY GBOYJIHYACSLGN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017463.txt b/BAFG/MSBNK-BAFG-CSL23111017463.txt index 82815f8bd6f..85a53952f43 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017463.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017463.txt @@ -15,6 +15,7 @@ CH$SMILES: c1cc(c(c(c1)Cl)C(=O)NCc2c(cc(cn2)C(F)(F)F)Cl)Cl CH$IUPAC: InChI=1S/C14H8Cl3F3N2O/c15-8-2-1-3-9(16)12(8)13(23)22-6-11-10(17)4-7(5-21-11)14(18,19)20/h1-5H,6H2,(H,22,23) CH$LINK: CAS 239110-15-7 CH$LINK: INCHIKEY GBOYJIHYACSLGN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017464.txt b/BAFG/MSBNK-BAFG-CSL23111017464.txt index 75b9517b223..ce87274de67 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017464.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017464.txt @@ -15,6 +15,7 @@ CH$SMILES: c1cc(c(c(c1)Cl)C(=O)NCc2c(cc(cn2)C(F)(F)F)Cl)Cl CH$IUPAC: InChI=1S/C14H8Cl3F3N2O/c15-8-2-1-3-9(16)12(8)13(23)22-6-11-10(17)4-7(5-21-11)14(18,19)20/h1-5H,6H2,(H,22,23) CH$LINK: CAS 239110-15-7 CH$LINK: INCHIKEY GBOYJIHYACSLGN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017465.txt b/BAFG/MSBNK-BAFG-CSL23111017465.txt index e0cec1c92cb..7e374e0fdf6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017465.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017465.txt @@ -15,6 +15,7 @@ CH$SMILES: c1cc(c(c(c1)Cl)C(=O)NCc2c(cc(cn2)C(F)(F)F)Cl)Cl CH$IUPAC: InChI=1S/C14H8Cl3F3N2O/c15-8-2-1-3-9(16)12(8)13(23)22-6-11-10(17)4-7(5-21-11)14(18,19)20/h1-5H,6H2,(H,22,23) CH$LINK: CAS 239110-15-7 CH$LINK: INCHIKEY GBOYJIHYACSLGN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017466.txt b/BAFG/MSBNK-BAFG-CSL23111017466.txt index 528b082e443..022ffffa6ec 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017466.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017466.txt @@ -15,6 +15,7 @@ CH$SMILES: c1cc(c(c(c1)Cl)C(=O)NCc2c(cc(cn2)C(F)(F)F)Cl)Cl CH$IUPAC: InChI=1S/C14H8Cl3F3N2O/c15-8-2-1-3-9(16)12(8)13(23)22-6-11-10(17)4-7(5-21-11)14(18,19)20/h1-5H,6H2,(H,22,23) CH$LINK: CAS 239110-15-7 CH$LINK: INCHIKEY GBOYJIHYACSLGN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017467.txt b/BAFG/MSBNK-BAFG-CSL23111017467.txt index b8b7ac1fadd..db60b30c757 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017467.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017467.txt @@ -15,6 +15,7 @@ CH$SMILES: c1cc(c(c(c1)Cl)C(=O)NCc2c(cc(cn2)C(F)(F)F)Cl)Cl CH$IUPAC: InChI=1S/C14H8Cl3F3N2O/c15-8-2-1-3-9(16)12(8)13(23)22-6-11-10(17)4-7(5-21-11)14(18,19)20/h1-5H,6H2,(H,22,23) CH$LINK: CAS 239110-15-7 CH$LINK: INCHIKEY GBOYJIHYACSLGN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017468.txt b/BAFG/MSBNK-BAFG-CSL23111017468.txt index fb219db1c54..3acbd63f1ef 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017468.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017468.txt @@ -15,6 +15,7 @@ CH$SMILES: c1cc(c(c(c1)Cl)C(=O)NCc2c(cc(cn2)C(F)(F)F)Cl)Cl CH$IUPAC: InChI=1S/C14H8Cl3F3N2O/c15-8-2-1-3-9(16)12(8)13(23)22-6-11-10(17)4-7(5-21-11)14(18,19)20/h1-5H,6H2,(H,22,23) CH$LINK: CAS 239110-15-7 CH$LINK: INCHIKEY GBOYJIHYACSLGN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017469.txt b/BAFG/MSBNK-BAFG-CSL23111017469.txt index 4835c4af0bd..857fab93aa1 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017469.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017469.txt @@ -15,6 +15,7 @@ CH$SMILES: c1cc(c(c(c1)Cl)C(=O)NCc2c(cc(cn2)C(F)(F)F)Cl)Cl CH$IUPAC: InChI=1S/C14H8Cl3F3N2O/c15-8-2-1-3-9(16)12(8)13(23)22-6-11-10(17)4-7(5-21-11)14(18,19)20/h1-5H,6H2,(H,22,23) CH$LINK: CAS 239110-15-7 CH$LINK: INCHIKEY GBOYJIHYACSLGN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017470.txt b/BAFG/MSBNK-BAFG-CSL23111017470.txt index cd3f6400c17..56af34c4ab5 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017470.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017470.txt @@ -15,6 +15,7 @@ CH$SMILES: c1cc(c(c(c1)Cl)C(=O)NCc2c(cc(cn2)C(F)(F)F)Cl)Cl CH$IUPAC: InChI=1S/C14H8Cl3F3N2O/c15-8-2-1-3-9(16)12(8)13(23)22-6-11-10(17)4-7(5-21-11)14(18,19)20/h1-5H,6H2,(H,22,23) CH$LINK: CAS 239110-15-7 CH$LINK: INCHIKEY GBOYJIHYACSLGN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017471.txt b/BAFG/MSBNK-BAFG-CSL23111017471.txt index ee3625ebf56..670c10446d0 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017471.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017471.txt @@ -15,6 +15,7 @@ CH$SMILES: c1cc(c(c(c1)Cl)C(=O)NCc2c(cc(cn2)C(F)(F)F)Cl)Cl CH$IUPAC: InChI=1S/C14H8Cl3F3N2O/c15-8-2-1-3-9(16)12(8)13(23)22-6-11-10(17)4-7(5-21-11)14(18,19)20/h1-5H,6H2,(H,22,23) CH$LINK: CAS 239110-15-7 CH$LINK: INCHIKEY GBOYJIHYACSLGN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017472.txt b/BAFG/MSBNK-BAFG-CSL23111017472.txt index 95a5fc83fe6..cc5cb6ea3b3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017472.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017472.txt @@ -15,6 +15,7 @@ CH$SMILES: c1cc(c(c(c1)Cl)C(=O)NCc2c(cc(cn2)C(F)(F)F)Cl)Cl CH$IUPAC: InChI=1S/C14H8Cl3F3N2O/c15-8-2-1-3-9(16)12(8)13(23)22-6-11-10(17)4-7(5-21-11)14(18,19)20/h1-5H,6H2,(H,22,23) CH$LINK: CAS 239110-15-7 CH$LINK: INCHIKEY GBOYJIHYACSLGN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017473.txt b/BAFG/MSBNK-BAFG-CSL23111017473.txt index 8df1f371ad8..7b063da1f4a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017473.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017473.txt @@ -15,6 +15,7 @@ CH$SMILES: c1cc(c(c(c1)Cl)C(=O)NCc2c(cc(cn2)C(F)(F)F)Cl)Cl CH$IUPAC: InChI=1S/C14H8Cl3F3N2O/c15-8-2-1-3-9(16)12(8)13(23)22-6-11-10(17)4-7(5-21-11)14(18,19)20/h1-5H,6H2,(H,22,23) CH$LINK: CAS 239110-15-7 CH$LINK: INCHIKEY GBOYJIHYACSLGN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017474.txt b/BAFG/MSBNK-BAFG-CSL23111017474.txt index 7f2a2f48259..9334304d124 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017474.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017474.txt @@ -15,6 +15,7 @@ CH$SMILES: c1cc(c(c(c1)Cl)C(=O)NCc2c(cc(cn2)C(F)(F)F)Cl)Cl CH$IUPAC: InChI=1S/C14H8Cl3F3N2O/c15-8-2-1-3-9(16)12(8)13(23)22-6-11-10(17)4-7(5-21-11)14(18,19)20/h1-5H,6H2,(H,22,23) CH$LINK: CAS 239110-15-7 CH$LINK: INCHIKEY GBOYJIHYACSLGN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017475.txt b/BAFG/MSBNK-BAFG-CSL23111017475.txt index 9c86259d1bb..feb983f92da 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017475.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017475.txt @@ -15,6 +15,7 @@ CH$SMILES: c1cc(c(c(c1)Cl)C(=O)NCc2c(cc(cn2)C(F)(F)F)Cl)Cl CH$IUPAC: InChI=1S/C14H8Cl3F3N2O/c15-8-2-1-3-9(16)12(8)13(23)22-6-11-10(17)4-7(5-21-11)14(18,19)20/h1-5H,6H2,(H,22,23) CH$LINK: CAS 239110-15-7 CH$LINK: INCHIKEY GBOYJIHYACSLGN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017476.txt b/BAFG/MSBNK-BAFG-CSL23111017476.txt index 7c4b25032a2..9ac691107a7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017476.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017476.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(CCCCC1)C(=O)Nc2ccc(c(c2Cl)Cl)O CH$IUPAC: InChI=1S/C14H17Cl2NO2/c1-14(7-3-2-4-8-14)13(19)17-9-5-6-10(18)12(16)11(9)15/h5-6,18H,2-4,7-8H2,1H3,(H,17,19) CH$LINK: CAS 126833-17-8 CH$LINK: INCHIKEY VDLGAVXLJYLFDH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017477.txt b/BAFG/MSBNK-BAFG-CSL23111017477.txt index 459c3fbee03..c311960ab2e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017477.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017477.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(CCCCC1)C(=O)Nc2ccc(c(c2Cl)Cl)O CH$IUPAC: InChI=1S/C14H17Cl2NO2/c1-14(7-3-2-4-8-14)13(19)17-9-5-6-10(18)12(16)11(9)15/h5-6,18H,2-4,7-8H2,1H3,(H,17,19) CH$LINK: CAS 126833-17-8 CH$LINK: INCHIKEY VDLGAVXLJYLFDH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017478.txt b/BAFG/MSBNK-BAFG-CSL23111017478.txt index 2cdb0605095..7f0abba6ff3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017478.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017478.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(CCCCC1)C(=O)Nc2ccc(c(c2Cl)Cl)O CH$IUPAC: InChI=1S/C14H17Cl2NO2/c1-14(7-3-2-4-8-14)13(19)17-9-5-6-10(18)12(16)11(9)15/h5-6,18H,2-4,7-8H2,1H3,(H,17,19) CH$LINK: CAS 126833-17-8 CH$LINK: INCHIKEY VDLGAVXLJYLFDH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017479.txt b/BAFG/MSBNK-BAFG-CSL23111017479.txt index e703a428583..fda2078fce6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017479.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017479.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(CCCCC1)C(=O)Nc2ccc(c(c2Cl)Cl)O CH$IUPAC: InChI=1S/C14H17Cl2NO2/c1-14(7-3-2-4-8-14)13(19)17-9-5-6-10(18)12(16)11(9)15/h5-6,18H,2-4,7-8H2,1H3,(H,17,19) CH$LINK: CAS 126833-17-8 CH$LINK: INCHIKEY VDLGAVXLJYLFDH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017480.txt b/BAFG/MSBNK-BAFG-CSL23111017480.txt index 18ab3e188e4..cc3b47ca0a7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017480.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017480.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(CCCCC1)C(=O)Nc2ccc(c(c2Cl)Cl)O CH$IUPAC: InChI=1S/C14H17Cl2NO2/c1-14(7-3-2-4-8-14)13(19)17-9-5-6-10(18)12(16)11(9)15/h5-6,18H,2-4,7-8H2,1H3,(H,17,19) CH$LINK: CAS 126833-17-8 CH$LINK: INCHIKEY VDLGAVXLJYLFDH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017481.txt b/BAFG/MSBNK-BAFG-CSL23111017481.txt index ff773c9dd42..abfcf82ad7c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017481.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017481.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(CCCCC1)C(=O)Nc2ccc(c(c2Cl)Cl)O CH$IUPAC: InChI=1S/C14H17Cl2NO2/c1-14(7-3-2-4-8-14)13(19)17-9-5-6-10(18)12(16)11(9)15/h5-6,18H,2-4,7-8H2,1H3,(H,17,19) CH$LINK: CAS 126833-17-8 CH$LINK: INCHIKEY VDLGAVXLJYLFDH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017482.txt b/BAFG/MSBNK-BAFG-CSL23111017482.txt index f5c3deb5115..53f2de652e9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017482.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017482.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(CCCCC1)C(=O)Nc2ccc(c(c2Cl)Cl)O CH$IUPAC: InChI=1S/C14H17Cl2NO2/c1-14(7-3-2-4-8-14)13(19)17-9-5-6-10(18)12(16)11(9)15/h5-6,18H,2-4,7-8H2,1H3,(H,17,19) CH$LINK: CAS 126833-17-8 CH$LINK: INCHIKEY VDLGAVXLJYLFDH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017483.txt b/BAFG/MSBNK-BAFG-CSL23111017483.txt index 90681dcece7..225e9ea3bb7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017483.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017483.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(CCCCC1)C(=O)Nc2ccc(c(c2Cl)Cl)O CH$IUPAC: InChI=1S/C14H17Cl2NO2/c1-14(7-3-2-4-8-14)13(19)17-9-5-6-10(18)12(16)11(9)15/h5-6,18H,2-4,7-8H2,1H3,(H,17,19) CH$LINK: CAS 126833-17-8 CH$LINK: INCHIKEY VDLGAVXLJYLFDH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017484.txt b/BAFG/MSBNK-BAFG-CSL23111017484.txt index 0de21651723..eab407dd221 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017484.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017484.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(CCCCC1)C(=O)Nc2ccc(c(c2Cl)Cl)O CH$IUPAC: InChI=1S/C14H17Cl2NO2/c1-14(7-3-2-4-8-14)13(19)17-9-5-6-10(18)12(16)11(9)15/h5-6,18H,2-4,7-8H2,1H3,(H,17,19) CH$LINK: CAS 126833-17-8 CH$LINK: INCHIKEY VDLGAVXLJYLFDH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017485.txt b/BAFG/MSBNK-BAFG-CSL23111017485.txt index 44982b5847d..c37f199eba7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017485.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017485.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(CCCCC1)C(=O)Nc2ccc(c(c2Cl)Cl)O CH$IUPAC: InChI=1S/C14H17Cl2NO2/c1-14(7-3-2-4-8-14)13(19)17-9-5-6-10(18)12(16)11(9)15/h5-6,18H,2-4,7-8H2,1H3,(H,17,19) CH$LINK: CAS 126833-17-8 CH$LINK: INCHIKEY VDLGAVXLJYLFDH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017486.txt b/BAFG/MSBNK-BAFG-CSL23111017486.txt index 55d3d89ddfa..270279d93f2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017486.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017486.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(CCCCC1)C(=O)Nc2ccc(c(c2Cl)Cl)O CH$IUPAC: InChI=1S/C14H17Cl2NO2/c1-14(7-3-2-4-8-14)13(19)17-9-5-6-10(18)12(16)11(9)15/h5-6,18H,2-4,7-8H2,1H3,(H,17,19) CH$LINK: CAS 126833-17-8 CH$LINK: INCHIKEY VDLGAVXLJYLFDH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017487.txt b/BAFG/MSBNK-BAFG-CSL23111017487.txt index 27234c8db64..b089ff47c40 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017487.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017487.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(CCCCC1)C(=O)Nc2ccc(c(c2Cl)Cl)O CH$IUPAC: InChI=1S/C14H17Cl2NO2/c1-14(7-3-2-4-8-14)13(19)17-9-5-6-10(18)12(16)11(9)15/h5-6,18H,2-4,7-8H2,1H3,(H,17,19) CH$LINK: CAS 126833-17-8 CH$LINK: INCHIKEY VDLGAVXLJYLFDH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017488.txt b/BAFG/MSBNK-BAFG-CSL23111017488.txt index 516a089ac8a..e0339c937dd 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017488.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017488.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(CCCCC1)C(=O)Nc2ccc(c(c2Cl)Cl)O CH$IUPAC: InChI=1S/C14H17Cl2NO2/c1-14(7-3-2-4-8-14)13(19)17-9-5-6-10(18)12(16)11(9)15/h5-6,18H,2-4,7-8H2,1H3,(H,17,19) CH$LINK: CAS 126833-17-8 CH$LINK: INCHIKEY VDLGAVXLJYLFDH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017489.txt b/BAFG/MSBNK-BAFG-CSL23111017489.txt index 3c19c32427b..8db3dcd22cb 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017489.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017489.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(CCCCC1)C(=O)Nc2ccc(c(c2Cl)Cl)O CH$IUPAC: InChI=1S/C14H17Cl2NO2/c1-14(7-3-2-4-8-14)13(19)17-9-5-6-10(18)12(16)11(9)15/h5-6,18H,2-4,7-8H2,1H3,(H,17,19) CH$LINK: CAS 126833-17-8 CH$LINK: INCHIKEY VDLGAVXLJYLFDH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017490.txt b/BAFG/MSBNK-BAFG-CSL23111017490.txt index 40c8ff205d3..90046b3647f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017490.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017490.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cccc(c1N(Cn2cccn2)C(=O)CS(=O)(=O)O)C CH$IUPAC: InChI=1S/C14H17N3O4S/c1-11-5-3-6-12(2)14(11)17(10-16-8-4-7-15-16)13(18)9-22(19,20)21/h3-8H,9-10H2,1-2H3,(H,19,20,21) CH$LINK: CAS 172960-62-2 CH$LINK: INCHIKEY IPVCSECPEVHQOV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017491.txt b/BAFG/MSBNK-BAFG-CSL23111017491.txt index 96f8c67926b..0269738efbd 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017491.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017491.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cccc(c1N(Cn2cccn2)C(=O)CS(=O)(=O)O)C CH$IUPAC: InChI=1S/C14H17N3O4S/c1-11-5-3-6-12(2)14(11)17(10-16-8-4-7-15-16)13(18)9-22(19,20)21/h3-8H,9-10H2,1-2H3,(H,19,20,21) CH$LINK: CAS 172960-62-2 CH$LINK: INCHIKEY IPVCSECPEVHQOV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017492.txt b/BAFG/MSBNK-BAFG-CSL23111017492.txt index ab883d029b6..5c39cf50474 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017492.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017492.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cccc(c1N(Cn2cccn2)C(=O)CS(=O)(=O)O)C CH$IUPAC: InChI=1S/C14H17N3O4S/c1-11-5-3-6-12(2)14(11)17(10-16-8-4-7-15-16)13(18)9-22(19,20)21/h3-8H,9-10H2,1-2H3,(H,19,20,21) CH$LINK: CAS 172960-62-2 CH$LINK: INCHIKEY IPVCSECPEVHQOV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017493.txt b/BAFG/MSBNK-BAFG-CSL23111017493.txt index 3b4b4c6a4e3..30e8ee7d1b0 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017493.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017493.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cccc(c1N(Cn2cccn2)C(=O)CS(=O)(=O)O)C CH$IUPAC: InChI=1S/C14H17N3O4S/c1-11-5-3-6-12(2)14(11)17(10-16-8-4-7-15-16)13(18)9-22(19,20)21/h3-8H,9-10H2,1-2H3,(H,19,20,21) CH$LINK: CAS 172960-62-2 CH$LINK: INCHIKEY IPVCSECPEVHQOV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017494.txt b/BAFG/MSBNK-BAFG-CSL23111017494.txt index f2abce562b1..4ef60549418 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017494.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017494.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cccc(c1N(Cn2cccn2)C(=O)CS(=O)(=O)O)C CH$IUPAC: InChI=1S/C14H17N3O4S/c1-11-5-3-6-12(2)14(11)17(10-16-8-4-7-15-16)13(18)9-22(19,20)21/h3-8H,9-10H2,1-2H3,(H,19,20,21) CH$LINK: CAS 172960-62-2 CH$LINK: INCHIKEY IPVCSECPEVHQOV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017495.txt b/BAFG/MSBNK-BAFG-CSL23111017495.txt index 44feb382abe..45f7e10d474 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017495.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017495.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cccc(c1N(Cn2cccn2)C(=O)CS(=O)(=O)O)C CH$IUPAC: InChI=1S/C14H17N3O4S/c1-11-5-3-6-12(2)14(11)17(10-16-8-4-7-15-16)13(18)9-22(19,20)21/h3-8H,9-10H2,1-2H3,(H,19,20,21) CH$LINK: CAS 172960-62-2 CH$LINK: INCHIKEY IPVCSECPEVHQOV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017496.txt b/BAFG/MSBNK-BAFG-CSL23111017496.txt index fe96170d77c..12646424619 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017496.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017496.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cccc(c1N(Cn2cccn2)C(=O)CS(=O)(=O)O)C CH$IUPAC: InChI=1S/C14H17N3O4S/c1-11-5-3-6-12(2)14(11)17(10-16-8-4-7-15-16)13(18)9-22(19,20)21/h3-8H,9-10H2,1-2H3,(H,19,20,21) CH$LINK: CAS 172960-62-2 CH$LINK: INCHIKEY IPVCSECPEVHQOV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017497.txt b/BAFG/MSBNK-BAFG-CSL23111017497.txt index 28474283d77..089d8609aba 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017497.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017497.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cccc(c1N(Cn2cccn2)C(=O)CS(=O)(=O)O)C CH$IUPAC: InChI=1S/C14H17N3O4S/c1-11-5-3-6-12(2)14(11)17(10-16-8-4-7-15-16)13(18)9-22(19,20)21/h3-8H,9-10H2,1-2H3,(H,19,20,21) CH$LINK: CAS 172960-62-2 CH$LINK: INCHIKEY IPVCSECPEVHQOV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017498.txt b/BAFG/MSBNK-BAFG-CSL23111017498.txt index 1a6d28e1aaf..49473e778ad 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017498.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017498.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cccc(c1N(Cn2cccn2)C(=O)CS(=O)(=O)O)C CH$IUPAC: InChI=1S/C14H17N3O4S/c1-11-5-3-6-12(2)14(11)17(10-16-8-4-7-15-16)13(18)9-22(19,20)21/h3-8H,9-10H2,1-2H3,(H,19,20,21) CH$LINK: CAS 172960-62-2 CH$LINK: INCHIKEY IPVCSECPEVHQOV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017499.txt b/BAFG/MSBNK-BAFG-CSL23111017499.txt index d78e0e98260..d69ac1279cf 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017499.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017499.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cccc(c1N(Cn2cccn2)C(=O)CS(=O)(=O)O)C CH$IUPAC: InChI=1S/C14H17N3O4S/c1-11-5-3-6-12(2)14(11)17(10-16-8-4-7-15-16)13(18)9-22(19,20)21/h3-8H,9-10H2,1-2H3,(H,19,20,21) CH$LINK: CAS 172960-62-2 CH$LINK: INCHIKEY IPVCSECPEVHQOV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017500.txt b/BAFG/MSBNK-BAFG-CSL23111017500.txt index 467e1b0315c..763d6c07c28 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017500.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017500.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cccc(c1N(Cn2cccn2)C(=O)CS(=O)(=O)O)C CH$IUPAC: InChI=1S/C14H17N3O4S/c1-11-5-3-6-12(2)14(11)17(10-16-8-4-7-15-16)13(18)9-22(19,20)21/h3-8H,9-10H2,1-2H3,(H,19,20,21) CH$LINK: CAS 172960-62-2 CH$LINK: INCHIKEY IPVCSECPEVHQOV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017501.txt b/BAFG/MSBNK-BAFG-CSL23111017501.txt index f31a7dd0d89..a668c516974 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017501.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017501.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cccc(c1N(Cn2cccn2)C(=O)CS(=O)(=O)O)C CH$IUPAC: InChI=1S/C14H17N3O4S/c1-11-5-3-6-12(2)14(11)17(10-16-8-4-7-15-16)13(18)9-22(19,20)21/h3-8H,9-10H2,1-2H3,(H,19,20,21) CH$LINK: CAS 172960-62-2 CH$LINK: INCHIKEY IPVCSECPEVHQOV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017502.txt b/BAFG/MSBNK-BAFG-CSL23111017502.txt index bc1c03002f3..7a99cb62483 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017502.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017502.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cccc(c1N(Cn2cccn2)C(=O)CS(=O)(=O)O)C CH$IUPAC: InChI=1S/C14H17N3O4S/c1-11-5-3-6-12(2)14(11)17(10-16-8-4-7-15-16)13(18)9-22(19,20)21/h3-8H,9-10H2,1-2H3,(H,19,20,21) CH$LINK: CAS 172960-62-2 CH$LINK: INCHIKEY IPVCSECPEVHQOV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017503.txt b/BAFG/MSBNK-BAFG-CSL23111017503.txt index d7940b94788..b210a878b0e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017503.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017503.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cccc(c1N(Cn2cccn2)C(=O)CS(=O)(=O)O)C CH$IUPAC: InChI=1S/C14H17N3O4S/c1-11-5-3-6-12(2)14(11)17(10-16-8-4-7-15-16)13(18)9-22(19,20)21/h3-8H,9-10H2,1-2H3,(H,19,20,21) CH$LINK: CAS 172960-62-2 CH$LINK: INCHIKEY IPVCSECPEVHQOV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017504.txt b/BAFG/MSBNK-BAFG-CSL23111017504.txt index c5a189b4495..a61ff56ebe5 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017504.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017504.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cccc(c1N(Cn2cccn2)C(=O)CS(=O)(=O)O)C CH$IUPAC: InChI=1S/C14H17N3O4S/c1-11-5-3-6-12(2)14(11)17(10-16-8-4-7-15-16)13(18)9-22(19,20)21/h3-8H,9-10H2,1-2H3,(H,19,20,21) CH$LINK: CAS 172960-62-2 CH$LINK: INCHIKEY IPVCSECPEVHQOV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017505.txt b/BAFG/MSBNK-BAFG-CSL23111017505.txt index 2c6078708dc..7f2231b1ad1 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017505.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017505.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cccc(c1N(Cn2cccn2)C(=O)CS(=O)(=O)O)C CH$IUPAC: InChI=1S/C14H17N3O4S/c1-11-5-3-6-12(2)14(11)17(10-16-8-4-7-15-16)13(18)9-22(19,20)21/h3-8H,9-10H2,1-2H3,(H,19,20,21) CH$LINK: CAS 172960-62-2 CH$LINK: INCHIKEY IPVCSECPEVHQOV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017506.txt b/BAFG/MSBNK-BAFG-CSL23111017506.txt index ce64ec78e22..8c705fe9a25 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017506.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017506.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C2CCC1C(=CC2)C(=O)OC CH$IUPAC: InChI=1S/C10H15NO2/c1-11-7-3-5-8(10(12)13-2)9(11)6-4-7/h5,7,9H,3-4,6H2,1-2H3 CH$LINK: CAS 43021-26-7 CH$LINK: INCHIKEY MPSNEAHFGOEKBI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003449; Organic compounds; Organoheterocyclic compounds; Pyrrolidines; N-alkylpyrrolidines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017507.txt b/BAFG/MSBNK-BAFG-CSL23111017507.txt index 2b447f57d92..852c327e656 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017507.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017507.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C2CCC1C(=CC2)C(=O)OC CH$IUPAC: InChI=1S/C10H15NO2/c1-11-7-3-5-8(10(12)13-2)9(11)6-4-7/h5,7,9H,3-4,6H2,1-2H3 CH$LINK: CAS 43021-26-7 CH$LINK: INCHIKEY MPSNEAHFGOEKBI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003449; Organic compounds; Organoheterocyclic compounds; Pyrrolidines; N-alkylpyrrolidines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017508.txt b/BAFG/MSBNK-BAFG-CSL23111017508.txt index 103695c4908..530d2b6e44e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017508.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017508.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C2CCC1C(=CC2)C(=O)OC CH$IUPAC: InChI=1S/C10H15NO2/c1-11-7-3-5-8(10(12)13-2)9(11)6-4-7/h5,7,9H,3-4,6H2,1-2H3 CH$LINK: CAS 43021-26-7 CH$LINK: INCHIKEY MPSNEAHFGOEKBI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003449; Organic compounds; Organoheterocyclic compounds; Pyrrolidines; N-alkylpyrrolidines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017509.txt b/BAFG/MSBNK-BAFG-CSL23111017509.txt index 816caa57e86..3718bc8eccd 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017509.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017509.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C2CCC1C(=CC2)C(=O)OC CH$IUPAC: InChI=1S/C10H15NO2/c1-11-7-3-5-8(10(12)13-2)9(11)6-4-7/h5,7,9H,3-4,6H2,1-2H3 CH$LINK: CAS 43021-26-7 CH$LINK: INCHIKEY MPSNEAHFGOEKBI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003449; Organic compounds; Organoheterocyclic compounds; Pyrrolidines; N-alkylpyrrolidines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017510.txt b/BAFG/MSBNK-BAFG-CSL23111017510.txt index d927b2c89d9..88894c9b200 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017510.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017510.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C2CCC1C(=CC2)C(=O)OC CH$IUPAC: InChI=1S/C10H15NO2/c1-11-7-3-5-8(10(12)13-2)9(11)6-4-7/h5,7,9H,3-4,6H2,1-2H3 CH$LINK: CAS 43021-26-7 CH$LINK: INCHIKEY MPSNEAHFGOEKBI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003449; Organic compounds; Organoheterocyclic compounds; Pyrrolidines; N-alkylpyrrolidines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017511.txt b/BAFG/MSBNK-BAFG-CSL23111017511.txt index cf1778fba73..c1bcc098be6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017511.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017511.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C2CCC1C(=CC2)C(=O)OC CH$IUPAC: InChI=1S/C10H15NO2/c1-11-7-3-5-8(10(12)13-2)9(11)6-4-7/h5,7,9H,3-4,6H2,1-2H3 CH$LINK: CAS 43021-26-7 CH$LINK: INCHIKEY MPSNEAHFGOEKBI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003449; Organic compounds; Organoheterocyclic compounds; Pyrrolidines; N-alkylpyrrolidines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017512.txt b/BAFG/MSBNK-BAFG-CSL23111017512.txt index f724fd4792c..1d313a782e6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017512.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017512.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C2CCC1C(=CC2)C(=O)OC CH$IUPAC: InChI=1S/C10H15NO2/c1-11-7-3-5-8(10(12)13-2)9(11)6-4-7/h5,7,9H,3-4,6H2,1-2H3 CH$LINK: CAS 43021-26-7 CH$LINK: INCHIKEY MPSNEAHFGOEKBI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003449; Organic compounds; Organoheterocyclic compounds; Pyrrolidines; N-alkylpyrrolidines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017513.txt b/BAFG/MSBNK-BAFG-CSL23111017513.txt index d790cc2aa2d..4531f21b966 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017513.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017513.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C2CCC1C(=CC2)C(=O)OC CH$IUPAC: InChI=1S/C10H15NO2/c1-11-7-3-5-8(10(12)13-2)9(11)6-4-7/h5,7,9H,3-4,6H2,1-2H3 CH$LINK: CAS 43021-26-7 CH$LINK: INCHIKEY MPSNEAHFGOEKBI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003449; Organic compounds; Organoheterocyclic compounds; Pyrrolidines; N-alkylpyrrolidines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017514.txt b/BAFG/MSBNK-BAFG-CSL23111017514.txt index df7ea52b13d..084c7b98917 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017514.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017514.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C2CCC1C(=CC2)C(=O)OC CH$IUPAC: InChI=1S/C10H15NO2/c1-11-7-3-5-8(10(12)13-2)9(11)6-4-7/h5,7,9H,3-4,6H2,1-2H3 CH$LINK: CAS 43021-26-7 CH$LINK: INCHIKEY MPSNEAHFGOEKBI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003449; Organic compounds; Organoheterocyclic compounds; Pyrrolidines; N-alkylpyrrolidines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017515.txt b/BAFG/MSBNK-BAFG-CSL23111017515.txt index 1595f024a0f..b99721f1df6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017515.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017515.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C2CCC1C(=CC2)C(=O)OC CH$IUPAC: InChI=1S/C10H15NO2/c1-11-7-3-5-8(10(12)13-2)9(11)6-4-7/h5,7,9H,3-4,6H2,1-2H3 CH$LINK: CAS 43021-26-7 CH$LINK: INCHIKEY MPSNEAHFGOEKBI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003449; Organic compounds; Organoheterocyclic compounds; Pyrrolidines; N-alkylpyrrolidines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017516.txt b/BAFG/MSBNK-BAFG-CSL23111017516.txt index 250d8d35473..0b17fdbb5e7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017516.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017516.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C2CCC1C(=CC2)C(=O)OC CH$IUPAC: InChI=1S/C10H15NO2/c1-11-7-3-5-8(10(12)13-2)9(11)6-4-7/h5,7,9H,3-4,6H2,1-2H3 CH$LINK: CAS 43021-26-7 CH$LINK: INCHIKEY MPSNEAHFGOEKBI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003449; Organic compounds; Organoheterocyclic compounds; Pyrrolidines; N-alkylpyrrolidines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017517.txt b/BAFG/MSBNK-BAFG-CSL23111017517.txt index bd4092e5da7..fd4d2a4d6bf 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017517.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017517.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C2CCC1C(=CC2)C(=O)OC CH$IUPAC: InChI=1S/C10H15NO2/c1-11-7-3-5-8(10(12)13-2)9(11)6-4-7/h5,7,9H,3-4,6H2,1-2H3 CH$LINK: CAS 43021-26-7 CH$LINK: INCHIKEY MPSNEAHFGOEKBI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003449; Organic compounds; Organoheterocyclic compounds; Pyrrolidines; N-alkylpyrrolidines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017518.txt b/BAFG/MSBNK-BAFG-CSL23111017518.txt index 6e2c51fb190..cbd580f1846 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017518.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017518.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C2CCC1C(=CC2)C(=O)OC CH$IUPAC: InChI=1S/C10H15NO2/c1-11-7-3-5-8(10(12)13-2)9(11)6-4-7/h5,7,9H,3-4,6H2,1-2H3 CH$LINK: CAS 43021-26-7 CH$LINK: INCHIKEY MPSNEAHFGOEKBI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003449; Organic compounds; Organoheterocyclic compounds; Pyrrolidines; N-alkylpyrrolidines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017519.txt b/BAFG/MSBNK-BAFG-CSL23111017519.txt index 6bbda16372d..897cce4d5e6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017519.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017519.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C2CCC1C(=CC2)C(=O)OC CH$IUPAC: InChI=1S/C10H15NO2/c1-11-7-3-5-8(10(12)13-2)9(11)6-4-7/h5,7,9H,3-4,6H2,1-2H3 CH$LINK: CAS 43021-26-7 CH$LINK: INCHIKEY MPSNEAHFGOEKBI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003449; Organic compounds; Organoheterocyclic compounds; Pyrrolidines; N-alkylpyrrolidines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017520.txt b/BAFG/MSBNK-BAFG-CSL23111017520.txt index 47752e825dd..36c5bf6f52f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017520.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017520.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C2CCC1C(=CC2)C(=O)OC CH$IUPAC: InChI=1S/C10H15NO2/c1-11-7-3-5-8(10(12)13-2)9(11)6-4-7/h5,7,9H,3-4,6H2,1-2H3 CH$LINK: CAS 43021-26-7 CH$LINK: INCHIKEY MPSNEAHFGOEKBI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003449; Organic compounds; Organoheterocyclic compounds; Pyrrolidines; N-alkylpyrrolidines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017521.txt b/BAFG/MSBNK-BAFG-CSL23111017521.txt index e1d4a7dbab0..47a14f15b81 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017521.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017521.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C2CCC1C(=CC2)C(=O)OC CH$IUPAC: InChI=1S/C10H15NO2/c1-11-7-3-5-8(10(12)13-2)9(11)6-4-7/h5,7,9H,3-4,6H2,1-2H3 CH$LINK: CAS 43021-26-7 CH$LINK: INCHIKEY MPSNEAHFGOEKBI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003449; Organic compounds; Organoheterocyclic compounds; Pyrrolidines; N-alkylpyrrolidines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017522.txt b/BAFG/MSBNK-BAFG-CSL23111017522.txt index fb79760dabb..31045ea1bc7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017522.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017522.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)N(C(=O)C(O)=O)C1=CC=C(F)C=C1 CH$IUPAC: InChI=1S/C11H12FNO3/c1-7(2)13(10(14)11(15)16)9-5-3-8(12)4-6-9/h3-7H,1-2H3,(H,15,16) CH$LINK: CAS 201668-31-7 CH$LINK: INCHIKEY FFKNXXCOXIZLJD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017523.txt b/BAFG/MSBNK-BAFG-CSL23111017523.txt index 506b54e56a5..8194d195ac0 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017523.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017523.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)N(C(=O)C(O)=O)C1=CC=C(F)C=C1 CH$IUPAC: InChI=1S/C11H12FNO3/c1-7(2)13(10(14)11(15)16)9-5-3-8(12)4-6-9/h3-7H,1-2H3,(H,15,16) CH$LINK: CAS 201668-31-7 CH$LINK: INCHIKEY FFKNXXCOXIZLJD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017524.txt b/BAFG/MSBNK-BAFG-CSL23111017524.txt index 4e15d11166a..00ff3820660 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017524.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017524.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)N(C(=O)C(O)=O)C1=CC=C(F)C=C1 CH$IUPAC: InChI=1S/C11H12FNO3/c1-7(2)13(10(14)11(15)16)9-5-3-8(12)4-6-9/h3-7H,1-2H3,(H,15,16) CH$LINK: CAS 201668-31-7 CH$LINK: INCHIKEY FFKNXXCOXIZLJD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017525.txt b/BAFG/MSBNK-BAFG-CSL23111017525.txt index 75569f77f01..162f00d8d69 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017525.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017525.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)N(C(=O)C(O)=O)C1=CC=C(F)C=C1 CH$IUPAC: InChI=1S/C11H12FNO3/c1-7(2)13(10(14)11(15)16)9-5-3-8(12)4-6-9/h3-7H,1-2H3,(H,15,16) CH$LINK: CAS 201668-31-7 CH$LINK: INCHIKEY FFKNXXCOXIZLJD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017526.txt b/BAFG/MSBNK-BAFG-CSL23111017526.txt index c01f0977fdc..a954e003ded 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017526.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017526.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)N(C(=O)C(O)=O)C1=CC=C(F)C=C1 CH$IUPAC: InChI=1S/C11H12FNO3/c1-7(2)13(10(14)11(15)16)9-5-3-8(12)4-6-9/h3-7H,1-2H3,(H,15,16) CH$LINK: CAS 201668-31-7 CH$LINK: INCHIKEY FFKNXXCOXIZLJD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017527.txt b/BAFG/MSBNK-BAFG-CSL23111017527.txt index ba7dcf0f547..9a89355e315 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017527.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017527.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)N(C(=O)C(O)=O)C1=CC=C(F)C=C1 CH$IUPAC: InChI=1S/C11H12FNO3/c1-7(2)13(10(14)11(15)16)9-5-3-8(12)4-6-9/h3-7H,1-2H3,(H,15,16) CH$LINK: CAS 201668-31-7 CH$LINK: INCHIKEY FFKNXXCOXIZLJD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017528.txt b/BAFG/MSBNK-BAFG-CSL23111017528.txt index 15eb954bf8b..c22db0dd8fb 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017528.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017528.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)N(C(=O)C(O)=O)C1=CC=C(F)C=C1 CH$IUPAC: InChI=1S/C11H12FNO3/c1-7(2)13(10(14)11(15)16)9-5-3-8(12)4-6-9/h3-7H,1-2H3,(H,15,16) CH$LINK: CAS 201668-31-7 CH$LINK: INCHIKEY FFKNXXCOXIZLJD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017529.txt b/BAFG/MSBNK-BAFG-CSL23111017529.txt index 0433ee8fab7..83c3c4388aa 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017529.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017529.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)N(C(=O)C(O)=O)C1=CC=C(F)C=C1 CH$IUPAC: InChI=1S/C11H12FNO3/c1-7(2)13(10(14)11(15)16)9-5-3-8(12)4-6-9/h3-7H,1-2H3,(H,15,16) CH$LINK: CAS 201668-31-7 CH$LINK: INCHIKEY FFKNXXCOXIZLJD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017530.txt b/BAFG/MSBNK-BAFG-CSL23111017530.txt index f04a1c6b7ed..0a376b493f6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017530.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017530.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)N(C(=O)C(O)=O)C1=CC=C(F)C=C1 CH$IUPAC: InChI=1S/C11H12FNO3/c1-7(2)13(10(14)11(15)16)9-5-3-8(12)4-6-9/h3-7H,1-2H3,(H,15,16) CH$LINK: CAS 201668-31-7 CH$LINK: INCHIKEY FFKNXXCOXIZLJD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017531.txt b/BAFG/MSBNK-BAFG-CSL23111017531.txt index df914905d26..a49b8c5af88 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017531.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017531.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)N(C(=O)C(O)=O)C1=CC=C(F)C=C1 CH$IUPAC: InChI=1S/C11H12FNO3/c1-7(2)13(10(14)11(15)16)9-5-3-8(12)4-6-9/h3-7H,1-2H3,(H,15,16) CH$LINK: CAS 201668-31-7 CH$LINK: INCHIKEY FFKNXXCOXIZLJD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017532.txt b/BAFG/MSBNK-BAFG-CSL23111017532.txt index 56f502fdc5b..f8c6b11c56d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017532.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017532.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)N(C(=O)C(O)=O)C1=CC=C(F)C=C1 CH$IUPAC: InChI=1S/C11H12FNO3/c1-7(2)13(10(14)11(15)16)9-5-3-8(12)4-6-9/h3-7H,1-2H3,(H,15,16) CH$LINK: CAS 201668-31-7 CH$LINK: INCHIKEY FFKNXXCOXIZLJD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017533.txt b/BAFG/MSBNK-BAFG-CSL23111017533.txt index 3a1e223d46d..887d21dd06c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017533.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017533.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)N(C(=O)C(O)=O)C1=CC=C(F)C=C1 CH$IUPAC: InChI=1S/C11H12FNO3/c1-7(2)13(10(14)11(15)16)9-5-3-8(12)4-6-9/h3-7H,1-2H3,(H,15,16) CH$LINK: CAS 201668-31-7 CH$LINK: INCHIKEY FFKNXXCOXIZLJD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017534.txt b/BAFG/MSBNK-BAFG-CSL23111017534.txt index 048cd57822b..a0b6103c75a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017534.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017534.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)N(C(=O)C(O)=O)C1=CC=C(F)C=C1 CH$IUPAC: InChI=1S/C11H12FNO3/c1-7(2)13(10(14)11(15)16)9-5-3-8(12)4-6-9/h3-7H,1-2H3,(H,15,16) CH$LINK: CAS 201668-31-7 CH$LINK: INCHIKEY FFKNXXCOXIZLJD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017535.txt b/BAFG/MSBNK-BAFG-CSL23111017535.txt index 3ec3c48e621..facd195a1b3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017535.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017535.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)N(C(=O)C(O)=O)C1=CC=C(F)C=C1 CH$IUPAC: InChI=1S/C11H12FNO3/c1-7(2)13(10(14)11(15)16)9-5-3-8(12)4-6-9/h3-7H,1-2H3,(H,15,16) CH$LINK: CAS 201668-31-7 CH$LINK: INCHIKEY FFKNXXCOXIZLJD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017536.txt b/BAFG/MSBNK-BAFG-CSL23111017536.txt index 5a8610651c8..a7a12aefffb 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017536.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017536.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)N(C(=O)C(O)=O)C1=CC=C(F)C=C1 CH$IUPAC: InChI=1S/C11H12FNO3/c1-7(2)13(10(14)11(15)16)9-5-3-8(12)4-6-9/h3-7H,1-2H3,(H,15,16) CH$LINK: CAS 201668-31-7 CH$LINK: INCHIKEY FFKNXXCOXIZLJD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017537.txt b/BAFG/MSBNK-BAFG-CSL23111017537.txt index 1d6b73751b3..65655fc98f5 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017537.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017537.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)N(C(=O)C(O)=O)C1=CC=C(F)C=C1 CH$IUPAC: InChI=1S/C11H12FNO3/c1-7(2)13(10(14)11(15)16)9-5-3-8(12)4-6-9/h3-7H,1-2H3,(H,15,16) CH$LINK: CAS 201668-31-7 CH$LINK: INCHIKEY FFKNXXCOXIZLJD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017538.txt b/BAFG/MSBNK-BAFG-CSL23111017538.txt index 7f64c0884ff..d8f6fdf5eac 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017538.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017538.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)C1CCC(C1(CN2C=NC=N2)O)CC3=CC=C(C=C3)Cl CH$IUPAC: InChI=1S/C18H24ClN3O/c1-13(2)17-8-5-15(9-14-3-6-16(19)7-4-14)18(17,23)10-22-12-20-11-21-22/h3-4,6-7,11-13,15,17,23H,5,8-10H2,1-2H3 CH$LINK: CAS 125225-28-7 CH$LINK: INCHIKEY QTYCMDBMOLSEAM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001549; Organic compounds; Lipids and lipid-like molecules; Prenol lipids; Monoterpenoids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017539.txt b/BAFG/MSBNK-BAFG-CSL23111017539.txt index 566526aebae..8ca390b51eb 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017539.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017539.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)C1CCC(C1(CN2C=NC=N2)O)CC3=CC=C(C=C3)Cl CH$IUPAC: InChI=1S/C18H24ClN3O/c1-13(2)17-8-5-15(9-14-3-6-16(19)7-4-14)18(17,23)10-22-12-20-11-21-22/h3-4,6-7,11-13,15,17,23H,5,8-10H2,1-2H3 CH$LINK: CAS 125225-28-7 CH$LINK: INCHIKEY QTYCMDBMOLSEAM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001549; Organic compounds; Lipids and lipid-like molecules; Prenol lipids; Monoterpenoids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017540.txt b/BAFG/MSBNK-BAFG-CSL23111017540.txt index 26585917853..fcdecdef3eb 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017540.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017540.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)C1CCC(C1(CN2C=NC=N2)O)CC3=CC=C(C=C3)Cl CH$IUPAC: InChI=1S/C18H24ClN3O/c1-13(2)17-8-5-15(9-14-3-6-16(19)7-4-14)18(17,23)10-22-12-20-11-21-22/h3-4,6-7,11-13,15,17,23H,5,8-10H2,1-2H3 CH$LINK: CAS 125225-28-7 CH$LINK: INCHIKEY QTYCMDBMOLSEAM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001549; Organic compounds; Lipids and lipid-like molecules; Prenol lipids; Monoterpenoids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017541.txt b/BAFG/MSBNK-BAFG-CSL23111017541.txt index a84f3a3586c..30dd7fc1477 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017541.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017541.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)C1CCC(C1(CN2C=NC=N2)O)CC3=CC=C(C=C3)Cl CH$IUPAC: InChI=1S/C18H24ClN3O/c1-13(2)17-8-5-15(9-14-3-6-16(19)7-4-14)18(17,23)10-22-12-20-11-21-22/h3-4,6-7,11-13,15,17,23H,5,8-10H2,1-2H3 CH$LINK: CAS 125225-28-7 CH$LINK: INCHIKEY QTYCMDBMOLSEAM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001549; Organic compounds; Lipids and lipid-like molecules; Prenol lipids; Monoterpenoids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017542.txt b/BAFG/MSBNK-BAFG-CSL23111017542.txt index 61734c03683..780b76b71b6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017542.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017542.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)C1CCC(C1(CN2C=NC=N2)O)CC3=CC=C(C=C3)Cl CH$IUPAC: InChI=1S/C18H24ClN3O/c1-13(2)17-8-5-15(9-14-3-6-16(19)7-4-14)18(17,23)10-22-12-20-11-21-22/h3-4,6-7,11-13,15,17,23H,5,8-10H2,1-2H3 CH$LINK: CAS 125225-28-7 CH$LINK: INCHIKEY QTYCMDBMOLSEAM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001549; Organic compounds; Lipids and lipid-like molecules; Prenol lipids; Monoterpenoids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017543.txt b/BAFG/MSBNK-BAFG-CSL23111017543.txt index 0429967f158..fb2a2f2cad0 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017543.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017543.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)C1CCC(C1(CN2C=NC=N2)O)CC3=CC=C(C=C3)Cl CH$IUPAC: InChI=1S/C18H24ClN3O/c1-13(2)17-8-5-15(9-14-3-6-16(19)7-4-14)18(17,23)10-22-12-20-11-21-22/h3-4,6-7,11-13,15,17,23H,5,8-10H2,1-2H3 CH$LINK: CAS 125225-28-7 CH$LINK: INCHIKEY QTYCMDBMOLSEAM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001549; Organic compounds; Lipids and lipid-like molecules; Prenol lipids; Monoterpenoids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017544.txt b/BAFG/MSBNK-BAFG-CSL23111017544.txt index 478312d6084..6bbb5ba86fb 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017544.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017544.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)C1CCC(C1(CN2C=NC=N2)O)CC3=CC=C(C=C3)Cl CH$IUPAC: InChI=1S/C18H24ClN3O/c1-13(2)17-8-5-15(9-14-3-6-16(19)7-4-14)18(17,23)10-22-12-20-11-21-22/h3-4,6-7,11-13,15,17,23H,5,8-10H2,1-2H3 CH$LINK: CAS 125225-28-7 CH$LINK: INCHIKEY QTYCMDBMOLSEAM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001549; Organic compounds; Lipids and lipid-like molecules; Prenol lipids; Monoterpenoids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017545.txt b/BAFG/MSBNK-BAFG-CSL23111017545.txt index 168dc8b9339..b74be36057d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017545.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017545.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)C1CCC(C1(CN2C=NC=N2)O)CC3=CC=C(C=C3)Cl CH$IUPAC: InChI=1S/C18H24ClN3O/c1-13(2)17-8-5-15(9-14-3-6-16(19)7-4-14)18(17,23)10-22-12-20-11-21-22/h3-4,6-7,11-13,15,17,23H,5,8-10H2,1-2H3 CH$LINK: CAS 125225-28-7 CH$LINK: INCHIKEY QTYCMDBMOLSEAM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001549; Organic compounds; Lipids and lipid-like molecules; Prenol lipids; Monoterpenoids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017546.txt b/BAFG/MSBNK-BAFG-CSL23111017546.txt index 40c8b8295ed..850a78e0d38 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017546.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017546.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)C1CCC(C1(CN2C=NC=N2)O)CC3=CC=C(C=C3)Cl CH$IUPAC: InChI=1S/C18H24ClN3O/c1-13(2)17-8-5-15(9-14-3-6-16(19)7-4-14)18(17,23)10-22-12-20-11-21-22/h3-4,6-7,11-13,15,17,23H,5,8-10H2,1-2H3 CH$LINK: CAS 125225-28-7 CH$LINK: INCHIKEY QTYCMDBMOLSEAM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001549; Organic compounds; Lipids and lipid-like molecules; Prenol lipids; Monoterpenoids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017547.txt b/BAFG/MSBNK-BAFG-CSL23111017547.txt index c95eb4eb30c..0caed6eebb4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017547.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017547.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)C1CCC(C1(CN2C=NC=N2)O)CC3=CC=C(C=C3)Cl CH$IUPAC: InChI=1S/C18H24ClN3O/c1-13(2)17-8-5-15(9-14-3-6-16(19)7-4-14)18(17,23)10-22-12-20-11-21-22/h3-4,6-7,11-13,15,17,23H,5,8-10H2,1-2H3 CH$LINK: CAS 125225-28-7 CH$LINK: INCHIKEY QTYCMDBMOLSEAM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001549; Organic compounds; Lipids and lipid-like molecules; Prenol lipids; Monoterpenoids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017548.txt b/BAFG/MSBNK-BAFG-CSL23111017548.txt index 598a897458e..f714bddf927 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017548.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017548.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)C1CCC(C1(CN2C=NC=N2)O)CC3=CC=C(C=C3)Cl CH$IUPAC: InChI=1S/C18H24ClN3O/c1-13(2)17-8-5-15(9-14-3-6-16(19)7-4-14)18(17,23)10-22-12-20-11-21-22/h3-4,6-7,11-13,15,17,23H,5,8-10H2,1-2H3 CH$LINK: CAS 125225-28-7 CH$LINK: INCHIKEY QTYCMDBMOLSEAM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001549; Organic compounds; Lipids and lipid-like molecules; Prenol lipids; Monoterpenoids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017549.txt b/BAFG/MSBNK-BAFG-CSL23111017549.txt index 6f267d3862a..46d7bdac4cf 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017549.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017549.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)C1CCC(C1(CN2C=NC=N2)O)CC3=CC=C(C=C3)Cl CH$IUPAC: InChI=1S/C18H24ClN3O/c1-13(2)17-8-5-15(9-14-3-6-16(19)7-4-14)18(17,23)10-22-12-20-11-21-22/h3-4,6-7,11-13,15,17,23H,5,8-10H2,1-2H3 CH$LINK: CAS 125225-28-7 CH$LINK: INCHIKEY QTYCMDBMOLSEAM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001549; Organic compounds; Lipids and lipid-like molecules; Prenol lipids; Monoterpenoids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017550.txt b/BAFG/MSBNK-BAFG-CSL23111017550.txt index 2206ecd301d..f599e9a4fc2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017550.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017550.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)C1CCC(C1(CN2C=NC=N2)O)CC3=CC=C(C=C3)Cl CH$IUPAC: InChI=1S/C18H24ClN3O/c1-13(2)17-8-5-15(9-14-3-6-16(19)7-4-14)18(17,23)10-22-12-20-11-21-22/h3-4,6-7,11-13,15,17,23H,5,8-10H2,1-2H3 CH$LINK: CAS 125225-28-7 CH$LINK: INCHIKEY QTYCMDBMOLSEAM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001549; Organic compounds; Lipids and lipid-like molecules; Prenol lipids; Monoterpenoids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017551.txt b/BAFG/MSBNK-BAFG-CSL23111017551.txt index b95f6ac1ad6..e7015691814 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017551.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017551.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)C1CCC(C1(CN2C=NC=N2)O)CC3=CC=C(C=C3)Cl CH$IUPAC: InChI=1S/C18H24ClN3O/c1-13(2)17-8-5-15(9-14-3-6-16(19)7-4-14)18(17,23)10-22-12-20-11-21-22/h3-4,6-7,11-13,15,17,23H,5,8-10H2,1-2H3 CH$LINK: CAS 125225-28-7 CH$LINK: INCHIKEY QTYCMDBMOLSEAM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001549; Organic compounds; Lipids and lipid-like molecules; Prenol lipids; Monoterpenoids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017552.txt b/BAFG/MSBNK-BAFG-CSL23111017552.txt index 684c7f0660d..025d542f64c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017552.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017552.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)C1CCC(C1(CN2C=NC=N2)O)CC3=CC=C(C=C3)Cl CH$IUPAC: InChI=1S/C18H24ClN3O/c1-13(2)17-8-5-15(9-14-3-6-16(19)7-4-14)18(17,23)10-22-12-20-11-21-22/h3-4,6-7,11-13,15,17,23H,5,8-10H2,1-2H3 CH$LINK: CAS 125225-28-7 CH$LINK: INCHIKEY QTYCMDBMOLSEAM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001549; Organic compounds; Lipids and lipid-like molecules; Prenol lipids; Monoterpenoids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017553.txt b/BAFG/MSBNK-BAFG-CSL23111017553.txt index 17b447b9d84..56bcc864ea9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017553.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017553.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)C1CCC(C1(CN2C=NC=N2)O)CC3=CC=C(C=C3)Cl CH$IUPAC: InChI=1S/C18H24ClN3O/c1-13(2)17-8-5-15(9-14-3-6-16(19)7-4-14)18(17,23)10-22-12-20-11-21-22/h3-4,6-7,11-13,15,17,23H,5,8-10H2,1-2H3 CH$LINK: CAS 125225-28-7 CH$LINK: INCHIKEY QTYCMDBMOLSEAM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001549; Organic compounds; Lipids and lipid-like molecules; Prenol lipids; Monoterpenoids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017554.txt b/BAFG/MSBNK-BAFG-CSL23111017554.txt index bb08913de12..b0a092d61c1 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017554.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017554.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNC1=NC(=O)NC(=N1)NC(C)C CH$IUPAC: InChI=1S/C8H15N5O/c1-4-9-6-11-7(10-5(2)3)13-8(14)12-6/h5H,4H2,1-3H3,(H3,9,10,11,12,13,14) CH$LINK: CAS 2163-68-0 CH$LINK: INCHIKEY NFMIMWNQWAWNDW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004105; Organic compounds; Organoheterocyclic compounds; Triazines; 1,3,5-triazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017555.txt b/BAFG/MSBNK-BAFG-CSL23111017555.txt index 39f1fb26c91..bd79ca4a682 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017555.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017555.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNC1=NC(=O)NC(=N1)NC(C)C CH$IUPAC: InChI=1S/C8H15N5O/c1-4-9-6-11-7(10-5(2)3)13-8(14)12-6/h5H,4H2,1-3H3,(H3,9,10,11,12,13,14) CH$LINK: CAS 2163-68-0 CH$LINK: INCHIKEY NFMIMWNQWAWNDW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004105; Organic compounds; Organoheterocyclic compounds; Triazines; 1,3,5-triazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017556.txt b/BAFG/MSBNK-BAFG-CSL23111017556.txt index 92f9107c474..f6eb4063759 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017556.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017556.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNC1=NC(=O)NC(=N1)NC(C)C CH$IUPAC: InChI=1S/C8H15N5O/c1-4-9-6-11-7(10-5(2)3)13-8(14)12-6/h5H,4H2,1-3H3,(H3,9,10,11,12,13,14) CH$LINK: CAS 2163-68-0 CH$LINK: INCHIKEY NFMIMWNQWAWNDW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004105; Organic compounds; Organoheterocyclic compounds; Triazines; 1,3,5-triazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017557.txt b/BAFG/MSBNK-BAFG-CSL23111017557.txt index 6bc78c2391a..3c9a8a4dfd4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017557.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017557.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNC1=NC(=O)NC(=N1)NC(C)C CH$IUPAC: InChI=1S/C8H15N5O/c1-4-9-6-11-7(10-5(2)3)13-8(14)12-6/h5H,4H2,1-3H3,(H3,9,10,11,12,13,14) CH$LINK: CAS 2163-68-0 CH$LINK: INCHIKEY NFMIMWNQWAWNDW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004105; Organic compounds; Organoheterocyclic compounds; Triazines; 1,3,5-triazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017558.txt b/BAFG/MSBNK-BAFG-CSL23111017558.txt index f09675ddb8d..f0ce949ceda 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017558.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017558.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNC1=NC(=O)NC(=N1)NC(C)C CH$IUPAC: InChI=1S/C8H15N5O/c1-4-9-6-11-7(10-5(2)3)13-8(14)12-6/h5H,4H2,1-3H3,(H3,9,10,11,12,13,14) CH$LINK: CAS 2163-68-0 CH$LINK: INCHIKEY NFMIMWNQWAWNDW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004105; Organic compounds; Organoheterocyclic compounds; Triazines; 1,3,5-triazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017559.txt b/BAFG/MSBNK-BAFG-CSL23111017559.txt index 283ced5f8b1..704353af750 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017559.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017559.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNC1=NC(=O)NC(=N1)NC(C)C CH$IUPAC: InChI=1S/C8H15N5O/c1-4-9-6-11-7(10-5(2)3)13-8(14)12-6/h5H,4H2,1-3H3,(H3,9,10,11,12,13,14) CH$LINK: CAS 2163-68-0 CH$LINK: INCHIKEY NFMIMWNQWAWNDW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004105; Organic compounds; Organoheterocyclic compounds; Triazines; 1,3,5-triazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017560.txt b/BAFG/MSBNK-BAFG-CSL23111017560.txt index 4d760f56bef..9d83015d30e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017560.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017560.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNC1=NC(=O)NC(=N1)NC(C)C CH$IUPAC: InChI=1S/C8H15N5O/c1-4-9-6-11-7(10-5(2)3)13-8(14)12-6/h5H,4H2,1-3H3,(H3,9,10,11,12,13,14) CH$LINK: CAS 2163-68-0 CH$LINK: INCHIKEY NFMIMWNQWAWNDW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004105; Organic compounds; Organoheterocyclic compounds; Triazines; 1,3,5-triazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017561.txt b/BAFG/MSBNK-BAFG-CSL23111017561.txt index e34174c9cc7..4ac46131951 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017561.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017561.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNC1=NC(=O)NC(=N1)NC(C)C CH$IUPAC: InChI=1S/C8H15N5O/c1-4-9-6-11-7(10-5(2)3)13-8(14)12-6/h5H,4H2,1-3H3,(H3,9,10,11,12,13,14) CH$LINK: CAS 2163-68-0 CH$LINK: INCHIKEY NFMIMWNQWAWNDW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004105; Organic compounds; Organoheterocyclic compounds; Triazines; 1,3,5-triazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017562.txt b/BAFG/MSBNK-BAFG-CSL23111017562.txt index 629d247377c..824d96f28a9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017562.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017562.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNC1=NC(=O)NC(=N1)NC(C)C CH$IUPAC: InChI=1S/C8H15N5O/c1-4-9-6-11-7(10-5(2)3)13-8(14)12-6/h5H,4H2,1-3H3,(H3,9,10,11,12,13,14) CH$LINK: CAS 2163-68-0 CH$LINK: INCHIKEY NFMIMWNQWAWNDW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004105; Organic compounds; Organoheterocyclic compounds; Triazines; 1,3,5-triazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017563.txt b/BAFG/MSBNK-BAFG-CSL23111017563.txt index 7a0b1f3d24f..feabfe3973d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017563.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017563.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNC1=NC(=O)NC(=N1)NC(C)C CH$IUPAC: InChI=1S/C8H15N5O/c1-4-9-6-11-7(10-5(2)3)13-8(14)12-6/h5H,4H2,1-3H3,(H3,9,10,11,12,13,14) CH$LINK: CAS 2163-68-0 CH$LINK: INCHIKEY NFMIMWNQWAWNDW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004105; Organic compounds; Organoheterocyclic compounds; Triazines; 1,3,5-triazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017564.txt b/BAFG/MSBNK-BAFG-CSL23111017564.txt index b1bd7630a05..920b5d5711d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017564.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017564.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNC1=NC(=O)NC(=N1)NC(C)C CH$IUPAC: InChI=1S/C8H15N5O/c1-4-9-6-11-7(10-5(2)3)13-8(14)12-6/h5H,4H2,1-3H3,(H3,9,10,11,12,13,14) CH$LINK: CAS 2163-68-0 CH$LINK: INCHIKEY NFMIMWNQWAWNDW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004105; Organic compounds; Organoheterocyclic compounds; Triazines; 1,3,5-triazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017565.txt b/BAFG/MSBNK-BAFG-CSL23111017565.txt index 5aeddf45e2a..c2ee304ce1f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017565.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017565.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNC1=NC(=O)NC(=N1)NC(C)C CH$IUPAC: InChI=1S/C8H15N5O/c1-4-9-6-11-7(10-5(2)3)13-8(14)12-6/h5H,4H2,1-3H3,(H3,9,10,11,12,13,14) CH$LINK: CAS 2163-68-0 CH$LINK: INCHIKEY NFMIMWNQWAWNDW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004105; Organic compounds; Organoheterocyclic compounds; Triazines; 1,3,5-triazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017566.txt b/BAFG/MSBNK-BAFG-CSL23111017566.txt index bf300f7a74c..e90692d0042 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017566.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017566.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNC1=NC(=O)NC(=N1)NC(C)C CH$IUPAC: InChI=1S/C8H15N5O/c1-4-9-6-11-7(10-5(2)3)13-8(14)12-6/h5H,4H2,1-3H3,(H3,9,10,11,12,13,14) CH$LINK: CAS 2163-68-0 CH$LINK: INCHIKEY NFMIMWNQWAWNDW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004105; Organic compounds; Organoheterocyclic compounds; Triazines; 1,3,5-triazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017567.txt b/BAFG/MSBNK-BAFG-CSL23111017567.txt index d6f2c761027..a76848f4cee 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017567.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017567.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNC1=NC(=O)NC(=N1)NC(C)C CH$IUPAC: InChI=1S/C8H15N5O/c1-4-9-6-11-7(10-5(2)3)13-8(14)12-6/h5H,4H2,1-3H3,(H3,9,10,11,12,13,14) CH$LINK: CAS 2163-68-0 CH$LINK: INCHIKEY NFMIMWNQWAWNDW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004105; Organic compounds; Organoheterocyclic compounds; Triazines; 1,3,5-triazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017568.txt b/BAFG/MSBNK-BAFG-CSL23111017568.txt index 3d3b7ed560c..d14573c9007 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017568.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017568.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNC1=NC(=O)NC(=N1)NC(C)C CH$IUPAC: InChI=1S/C8H15N5O/c1-4-9-6-11-7(10-5(2)3)13-8(14)12-6/h5H,4H2,1-3H3,(H3,9,10,11,12,13,14) CH$LINK: CAS 2163-68-0 CH$LINK: INCHIKEY NFMIMWNQWAWNDW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004105; Organic compounds; Organoheterocyclic compounds; Triazines; 1,3,5-triazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017569.txt b/BAFG/MSBNK-BAFG-CSL23111017569.txt index b1da57edf76..ae2247eba9b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017569.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017569.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNC1=NC(=O)NC(=N1)NC(C)C CH$IUPAC: InChI=1S/C8H15N5O/c1-4-9-6-11-7(10-5(2)3)13-8(14)12-6/h5H,4H2,1-3H3,(H3,9,10,11,12,13,14) CH$LINK: CAS 2163-68-0 CH$LINK: INCHIKEY NFMIMWNQWAWNDW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004105; Organic compounds; Organoheterocyclic compounds; Triazines; 1,3,5-triazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017570.txt b/BAFG/MSBNK-BAFG-CSL23111017570.txt index d8ce11f5fa4..e576cccc851 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017570.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017570.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C2CCC1C(C(C2)OC(=O)C3=CC=CC=C3)C(=O)OC CH$IUPAC: InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3 CH$LINK: CAS 50-36-2 CH$LINK: INCHIKEY ZPUCINDJVBIVPJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017571.txt b/BAFG/MSBNK-BAFG-CSL23111017571.txt index f2ab8d39366..521a1ec574c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017571.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017571.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C2CCC1C(C(C2)OC(=O)C3=CC=CC=C3)C(=O)OC CH$IUPAC: InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3 CH$LINK: CAS 50-36-2 CH$LINK: INCHIKEY ZPUCINDJVBIVPJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017572.txt b/BAFG/MSBNK-BAFG-CSL23111017572.txt index 0728029cb6c..4128e053c87 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017572.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017572.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C2CCC1C(C(C2)OC(=O)C3=CC=CC=C3)C(=O)OC CH$IUPAC: InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3 CH$LINK: CAS 50-36-2 CH$LINK: INCHIKEY ZPUCINDJVBIVPJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017573.txt b/BAFG/MSBNK-BAFG-CSL23111017573.txt index d1644fb9410..d22cea2ba87 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017573.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017573.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C2CCC1C(C(C2)OC(=O)C3=CC=CC=C3)C(=O)OC CH$IUPAC: InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3 CH$LINK: CAS 50-36-2 CH$LINK: INCHIKEY ZPUCINDJVBIVPJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017574.txt b/BAFG/MSBNK-BAFG-CSL23111017574.txt index a3f6d94abf6..52496eb39c3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017574.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017574.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C2CCC1C(C(C2)OC(=O)C3=CC=CC=C3)C(=O)OC CH$IUPAC: InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3 CH$LINK: CAS 50-36-2 CH$LINK: INCHIKEY ZPUCINDJVBIVPJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017575.txt b/BAFG/MSBNK-BAFG-CSL23111017575.txt index 61d5f40d82f..18943302240 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017575.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017575.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C2CCC1C(C(C2)OC(=O)C3=CC=CC=C3)C(=O)OC CH$IUPAC: InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3 CH$LINK: CAS 50-36-2 CH$LINK: INCHIKEY ZPUCINDJVBIVPJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017576.txt b/BAFG/MSBNK-BAFG-CSL23111017576.txt index 7136fc720bb..0d46752def6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017576.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017576.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C2CCC1C(C(C2)OC(=O)C3=CC=CC=C3)C(=O)OC CH$IUPAC: InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3 CH$LINK: CAS 50-36-2 CH$LINK: INCHIKEY ZPUCINDJVBIVPJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017577.txt b/BAFG/MSBNK-BAFG-CSL23111017577.txt index 17054e6d8d3..637226a59d8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017577.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017577.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C2CCC1C(C(C2)OC(=O)C3=CC=CC=C3)C(=O)OC CH$IUPAC: InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3 CH$LINK: CAS 50-36-2 CH$LINK: INCHIKEY ZPUCINDJVBIVPJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017578.txt b/BAFG/MSBNK-BAFG-CSL23111017578.txt index fbc1ac735c7..f75f50148c4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017578.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017578.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C2CCC1C(C(C2)OC(=O)C3=CC=CC=C3)C(=O)OC CH$IUPAC: InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3 CH$LINK: CAS 50-36-2 CH$LINK: INCHIKEY ZPUCINDJVBIVPJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017579.txt b/BAFG/MSBNK-BAFG-CSL23111017579.txt index dce57999c1b..4fcbfa0a439 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017579.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017579.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C2CCC1C(C(C2)OC(=O)C3=CC=CC=C3)C(=O)OC CH$IUPAC: InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3 CH$LINK: CAS 50-36-2 CH$LINK: INCHIKEY ZPUCINDJVBIVPJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017580.txt b/BAFG/MSBNK-BAFG-CSL23111017580.txt index 64caa5a2c76..d3b22fcb117 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017580.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017580.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C2CCC1C(C(C2)OC(=O)C3=CC=CC=C3)C(=O)OC CH$IUPAC: InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3 CH$LINK: CAS 50-36-2 CH$LINK: INCHIKEY ZPUCINDJVBIVPJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017581.txt b/BAFG/MSBNK-BAFG-CSL23111017581.txt index 75842857719..08cca3c56f1 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017581.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017581.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C2CCC1C(C(C2)OC(=O)C3=CC=CC=C3)C(=O)OC CH$IUPAC: InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3 CH$LINK: CAS 50-36-2 CH$LINK: INCHIKEY ZPUCINDJVBIVPJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017582.txt b/BAFG/MSBNK-BAFG-CSL23111017582.txt index 9fc92579fe4..b2f5484e9e1 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017582.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017582.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C2CCC1C(C(C2)OC(=O)C3=CC=CC=C3)C(=O)OC CH$IUPAC: InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3 CH$LINK: CAS 50-36-2 CH$LINK: INCHIKEY ZPUCINDJVBIVPJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017583.txt b/BAFG/MSBNK-BAFG-CSL23111017583.txt index 1cf50fcecae..786bb68b187 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017583.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017583.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C2CCC1C(C(C2)OC(=O)C3=CC=CC=C3)C(=O)OC CH$IUPAC: InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3 CH$LINK: CAS 50-36-2 CH$LINK: INCHIKEY ZPUCINDJVBIVPJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017584.txt b/BAFG/MSBNK-BAFG-CSL23111017584.txt index efd6b29771a..24637a2fe47 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017584.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017584.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C2CCC1C(C(C2)OC(=O)C3=CC=CC=C3)C(=O)OC CH$IUPAC: InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3 CH$LINK: CAS 50-36-2 CH$LINK: INCHIKEY ZPUCINDJVBIVPJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017585.txt b/BAFG/MSBNK-BAFG-CSL23111017585.txt index ff85ad68f33..3d5e51842ac 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017585.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017585.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C2CCC1C(C(C2)OC(=O)C3=CC=CC=C3)C(=O)OC CH$IUPAC: InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3 CH$LINK: CAS 50-36-2 CH$LINK: INCHIKEY ZPUCINDJVBIVPJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017586.txt b/BAFG/MSBNK-BAFG-CSL23111017586.txt index 94711a906db..fcebf2e0dfa 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017586.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017586.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCN(CC)CC1COC2(O1)CCC(CC2)C(C)(C)C CH$IUPAC: InChI=1S/C18H35NO2/c1-6-12-19(7-2)13-16-14-20-18(21-16)10-8-15(9-11-18)17(3,4)5/h15-16H,6-14H2,1-5H3 CH$LINK: CAS 118134-30-8 CH$LINK: INCHIKEY PUYXTUJWRLOUCW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000254; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017587.txt b/BAFG/MSBNK-BAFG-CSL23111017587.txt index 5bd19775a73..19cb2e4b27d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017587.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017587.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCN(CC)CC1COC2(O1)CCC(CC2)C(C)(C)C CH$IUPAC: InChI=1S/C18H35NO2/c1-6-12-19(7-2)13-16-14-20-18(21-16)10-8-15(9-11-18)17(3,4)5/h15-16H,6-14H2,1-5H3 CH$LINK: CAS 118134-30-8 CH$LINK: INCHIKEY PUYXTUJWRLOUCW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000254; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017588.txt b/BAFG/MSBNK-BAFG-CSL23111017588.txt index 6197f1181ee..ff3aeef8cda 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017588.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017588.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCN(CC)CC1COC2(O1)CCC(CC2)C(C)(C)C CH$IUPAC: InChI=1S/C18H35NO2/c1-6-12-19(7-2)13-16-14-20-18(21-16)10-8-15(9-11-18)17(3,4)5/h15-16H,6-14H2,1-5H3 CH$LINK: CAS 118134-30-8 CH$LINK: INCHIKEY PUYXTUJWRLOUCW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000254; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017589.txt b/BAFG/MSBNK-BAFG-CSL23111017589.txt index 48aa139ad06..19895ad5e53 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017589.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017589.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCN(CC)CC1COC2(O1)CCC(CC2)C(C)(C)C CH$IUPAC: InChI=1S/C18H35NO2/c1-6-12-19(7-2)13-16-14-20-18(21-16)10-8-15(9-11-18)17(3,4)5/h15-16H,6-14H2,1-5H3 CH$LINK: CAS 118134-30-8 CH$LINK: INCHIKEY PUYXTUJWRLOUCW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000254; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017590.txt b/BAFG/MSBNK-BAFG-CSL23111017590.txt index befd8858d2c..6a383c90d24 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017590.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017590.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCN(CC)CC1COC2(O1)CCC(CC2)C(C)(C)C CH$IUPAC: InChI=1S/C18H35NO2/c1-6-12-19(7-2)13-16-14-20-18(21-16)10-8-15(9-11-18)17(3,4)5/h15-16H,6-14H2,1-5H3 CH$LINK: CAS 118134-30-8 CH$LINK: INCHIKEY PUYXTUJWRLOUCW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000254; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017591.txt b/BAFG/MSBNK-BAFG-CSL23111017591.txt index fb63e5c0bfd..133f53675a5 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017591.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017591.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCN(CC)CC1COC2(O1)CCC(CC2)C(C)(C)C CH$IUPAC: InChI=1S/C18H35NO2/c1-6-12-19(7-2)13-16-14-20-18(21-16)10-8-15(9-11-18)17(3,4)5/h15-16H,6-14H2,1-5H3 CH$LINK: CAS 118134-30-8 CH$LINK: INCHIKEY PUYXTUJWRLOUCW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000254; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017592.txt b/BAFG/MSBNK-BAFG-CSL23111017592.txt index 3b07125c2b4..2800a3deca3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017592.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017592.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCN(CC)CC1COC2(O1)CCC(CC2)C(C)(C)C CH$IUPAC: InChI=1S/C18H35NO2/c1-6-12-19(7-2)13-16-14-20-18(21-16)10-8-15(9-11-18)17(3,4)5/h15-16H,6-14H2,1-5H3 CH$LINK: CAS 118134-30-8 CH$LINK: INCHIKEY PUYXTUJWRLOUCW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000254; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017593.txt b/BAFG/MSBNK-BAFG-CSL23111017593.txt index 8d9f3477d70..3a910dbe670 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017593.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017593.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCN(CC)CC1COC2(O1)CCC(CC2)C(C)(C)C CH$IUPAC: InChI=1S/C18H35NO2/c1-6-12-19(7-2)13-16-14-20-18(21-16)10-8-15(9-11-18)17(3,4)5/h15-16H,6-14H2,1-5H3 CH$LINK: CAS 118134-30-8 CH$LINK: INCHIKEY PUYXTUJWRLOUCW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000254; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017594.txt b/BAFG/MSBNK-BAFG-CSL23111017594.txt index 4fae34186da..ca0a0f050b6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017594.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017594.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCN(CC)CC1COC2(O1)CCC(CC2)C(C)(C)C CH$IUPAC: InChI=1S/C18H35NO2/c1-6-12-19(7-2)13-16-14-20-18(21-16)10-8-15(9-11-18)17(3,4)5/h15-16H,6-14H2,1-5H3 CH$LINK: CAS 118134-30-8 CH$LINK: INCHIKEY PUYXTUJWRLOUCW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000254; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017595.txt b/BAFG/MSBNK-BAFG-CSL23111017595.txt index ed4036e6e59..a1811ca1157 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017595.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017595.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCN(CC)CC1COC2(O1)CCC(CC2)C(C)(C)C CH$IUPAC: InChI=1S/C18H35NO2/c1-6-12-19(7-2)13-16-14-20-18(21-16)10-8-15(9-11-18)17(3,4)5/h15-16H,6-14H2,1-5H3 CH$LINK: CAS 118134-30-8 CH$LINK: INCHIKEY PUYXTUJWRLOUCW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000254; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017596.txt b/BAFG/MSBNK-BAFG-CSL23111017596.txt index e8f5125706a..7fabfc34371 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017596.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017596.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCN(CC)CC1COC2(O1)CCC(CC2)C(C)(C)C CH$IUPAC: InChI=1S/C18H35NO2/c1-6-12-19(7-2)13-16-14-20-18(21-16)10-8-15(9-11-18)17(3,4)5/h15-16H,6-14H2,1-5H3 CH$LINK: CAS 118134-30-8 CH$LINK: INCHIKEY PUYXTUJWRLOUCW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000254; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017597.txt b/BAFG/MSBNK-BAFG-CSL23111017597.txt index fc4d3115384..90252af598e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017597.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017597.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCN(CC)CC1COC2(O1)CCC(CC2)C(C)(C)C CH$IUPAC: InChI=1S/C18H35NO2/c1-6-12-19(7-2)13-16-14-20-18(21-16)10-8-15(9-11-18)17(3,4)5/h15-16H,6-14H2,1-5H3 CH$LINK: CAS 118134-30-8 CH$LINK: INCHIKEY PUYXTUJWRLOUCW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000254; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017598.txt b/BAFG/MSBNK-BAFG-CSL23111017598.txt index 0767b49c5af..0333210bc1a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017598.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017598.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCN(CC)CC1COC2(O1)CCC(CC2)C(C)(C)C CH$IUPAC: InChI=1S/C18H35NO2/c1-6-12-19(7-2)13-16-14-20-18(21-16)10-8-15(9-11-18)17(3,4)5/h15-16H,6-14H2,1-5H3 CH$LINK: CAS 118134-30-8 CH$LINK: INCHIKEY PUYXTUJWRLOUCW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000254; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017599.txt b/BAFG/MSBNK-BAFG-CSL23111017599.txt index 0de4a356885..04bbc04b3ea 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017599.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017599.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCN(CC)CC1COC2(O1)CCC(CC2)C(C)(C)C CH$IUPAC: InChI=1S/C18H35NO2/c1-6-12-19(7-2)13-16-14-20-18(21-16)10-8-15(9-11-18)17(3,4)5/h15-16H,6-14H2,1-5H3 CH$LINK: CAS 118134-30-8 CH$LINK: INCHIKEY PUYXTUJWRLOUCW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000254; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017600.txt b/BAFG/MSBNK-BAFG-CSL23111017600.txt index ad513ac506a..43408d5bdbc 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017600.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017600.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCN(CC)CC1COC2(O1)CCC(CC2)C(C)(C)C CH$IUPAC: InChI=1S/C18H35NO2/c1-6-12-19(7-2)13-16-14-20-18(21-16)10-8-15(9-11-18)17(3,4)5/h15-16H,6-14H2,1-5H3 CH$LINK: CAS 118134-30-8 CH$LINK: INCHIKEY PUYXTUJWRLOUCW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000254; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017601.txt b/BAFG/MSBNK-BAFG-CSL23111017601.txt index dbcbfc25be6..ef5cd292f48 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017601.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017601.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCN(CC)CC1COC2(O1)CCC(CC2)C(C)(C)C CH$IUPAC: InChI=1S/C18H35NO2/c1-6-12-19(7-2)13-16-14-20-18(21-16)10-8-15(9-11-18)17(3,4)5/h15-16H,6-14H2,1-5H3 CH$LINK: CAS 118134-30-8 CH$LINK: INCHIKEY PUYXTUJWRLOUCW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000254; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017602.txt b/BAFG/MSBNK-BAFG-CSL23111017602.txt index 1810c05354e..14c31bc405d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017602.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017602.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C(=C1)C(C2=CC=C(C=C2)Cl)(C3=CN=CN=C3)O)Cl CH$IUPAC: InChI=1S/C17H12Cl2N2O/c18-14-7-5-12(6-8-14)17(22,13-9-20-11-21-10-13)15-3-1-2-4-16(15)19/h1-11,22H CH$LINK: CAS 60168-88-9 CH$LINK: INCHIKEY NHOWDZOIZKMVAI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017603.txt b/BAFG/MSBNK-BAFG-CSL23111017603.txt index 55bd90f0efe..900dee8c4eb 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017603.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017603.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C(=C1)C(C2=CC=C(C=C2)Cl)(C3=CN=CN=C3)O)Cl CH$IUPAC: InChI=1S/C17H12Cl2N2O/c18-14-7-5-12(6-8-14)17(22,13-9-20-11-21-10-13)15-3-1-2-4-16(15)19/h1-11,22H CH$LINK: CAS 60168-88-9 CH$LINK: INCHIKEY NHOWDZOIZKMVAI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017604.txt b/BAFG/MSBNK-BAFG-CSL23111017604.txt index 8d0cde41d78..ad1ec9c90aa 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017604.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017604.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C(=C1)C(C2=CC=C(C=C2)Cl)(C3=CN=CN=C3)O)Cl CH$IUPAC: InChI=1S/C17H12Cl2N2O/c18-14-7-5-12(6-8-14)17(22,13-9-20-11-21-10-13)15-3-1-2-4-16(15)19/h1-11,22H CH$LINK: CAS 60168-88-9 CH$LINK: INCHIKEY NHOWDZOIZKMVAI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017605.txt b/BAFG/MSBNK-BAFG-CSL23111017605.txt index b8d91197a8b..20bc2ca16e1 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017605.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017605.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C(=C1)C(C2=CC=C(C=C2)Cl)(C3=CN=CN=C3)O)Cl CH$IUPAC: InChI=1S/C17H12Cl2N2O/c18-14-7-5-12(6-8-14)17(22,13-9-20-11-21-10-13)15-3-1-2-4-16(15)19/h1-11,22H CH$LINK: CAS 60168-88-9 CH$LINK: INCHIKEY NHOWDZOIZKMVAI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017606.txt b/BAFG/MSBNK-BAFG-CSL23111017606.txt index 31d48663f7e..1e15586f950 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017606.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017606.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C(=C1)C(C2=CC=C(C=C2)Cl)(C3=CN=CN=C3)O)Cl CH$IUPAC: InChI=1S/C17H12Cl2N2O/c18-14-7-5-12(6-8-14)17(22,13-9-20-11-21-10-13)15-3-1-2-4-16(15)19/h1-11,22H CH$LINK: CAS 60168-88-9 CH$LINK: INCHIKEY NHOWDZOIZKMVAI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017607.txt b/BAFG/MSBNK-BAFG-CSL23111017607.txt index 990eaf1dad5..0d2c0b6fdd2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017607.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017607.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C(=C1)C(C2=CC=C(C=C2)Cl)(C3=CN=CN=C3)O)Cl CH$IUPAC: InChI=1S/C17H12Cl2N2O/c18-14-7-5-12(6-8-14)17(22,13-9-20-11-21-10-13)15-3-1-2-4-16(15)19/h1-11,22H CH$LINK: CAS 60168-88-9 CH$LINK: INCHIKEY NHOWDZOIZKMVAI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017608.txt b/BAFG/MSBNK-BAFG-CSL23111017608.txt index 50fecc57dea..8245f6d67da 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017608.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017608.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C(=C1)C(C2=CC=C(C=C2)Cl)(C3=CN=CN=C3)O)Cl CH$IUPAC: InChI=1S/C17H12Cl2N2O/c18-14-7-5-12(6-8-14)17(22,13-9-20-11-21-10-13)15-3-1-2-4-16(15)19/h1-11,22H CH$LINK: CAS 60168-88-9 CH$LINK: INCHIKEY NHOWDZOIZKMVAI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017609.txt b/BAFG/MSBNK-BAFG-CSL23111017609.txt index 651acbd1e49..1002f4f87e0 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017609.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017609.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C(=C1)C(C2=CC=C(C=C2)Cl)(C3=CN=CN=C3)O)Cl CH$IUPAC: InChI=1S/C17H12Cl2N2O/c18-14-7-5-12(6-8-14)17(22,13-9-20-11-21-10-13)15-3-1-2-4-16(15)19/h1-11,22H CH$LINK: CAS 60168-88-9 CH$LINK: INCHIKEY NHOWDZOIZKMVAI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017610.txt b/BAFG/MSBNK-BAFG-CSL23111017610.txt index b66ed9aa494..2e834fdb7fa 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017610.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017610.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C(=C1)C(C2=CC=C(C=C2)Cl)(C3=CN=CN=C3)O)Cl CH$IUPAC: InChI=1S/C17H12Cl2N2O/c18-14-7-5-12(6-8-14)17(22,13-9-20-11-21-10-13)15-3-1-2-4-16(15)19/h1-11,22H CH$LINK: CAS 60168-88-9 CH$LINK: INCHIKEY NHOWDZOIZKMVAI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017611.txt b/BAFG/MSBNK-BAFG-CSL23111017611.txt index 95e6d261674..9ea30f614eb 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017611.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017611.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C(=C1)C(C2=CC=C(C=C2)Cl)(C3=CN=CN=C3)O)Cl CH$IUPAC: InChI=1S/C17H12Cl2N2O/c18-14-7-5-12(6-8-14)17(22,13-9-20-11-21-10-13)15-3-1-2-4-16(15)19/h1-11,22H CH$LINK: CAS 60168-88-9 CH$LINK: INCHIKEY NHOWDZOIZKMVAI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017612.txt b/BAFG/MSBNK-BAFG-CSL23111017612.txt index 5e33f574f52..1239b9974f9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017612.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017612.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C(=C1)C(C2=CC=C(C=C2)Cl)(C3=CN=CN=C3)O)Cl CH$IUPAC: InChI=1S/C17H12Cl2N2O/c18-14-7-5-12(6-8-14)17(22,13-9-20-11-21-10-13)15-3-1-2-4-16(15)19/h1-11,22H CH$LINK: CAS 60168-88-9 CH$LINK: INCHIKEY NHOWDZOIZKMVAI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017613.txt b/BAFG/MSBNK-BAFG-CSL23111017613.txt index d2fb0d124f7..4c6dd872d7b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017613.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017613.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C(=C1)C(C2=CC=C(C=C2)Cl)(C3=CN=CN=C3)O)Cl CH$IUPAC: InChI=1S/C17H12Cl2N2O/c18-14-7-5-12(6-8-14)17(22,13-9-20-11-21-10-13)15-3-1-2-4-16(15)19/h1-11,22H CH$LINK: CAS 60168-88-9 CH$LINK: INCHIKEY NHOWDZOIZKMVAI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017614.txt b/BAFG/MSBNK-BAFG-CSL23111017614.txt index 5b3323509ff..c5ca59b50e2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017614.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017614.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C(=C1)C(C2=CC=C(C=C2)Cl)(C3=CN=CN=C3)O)Cl CH$IUPAC: InChI=1S/C17H12Cl2N2O/c18-14-7-5-12(6-8-14)17(22,13-9-20-11-21-10-13)15-3-1-2-4-16(15)19/h1-11,22H CH$LINK: CAS 60168-88-9 CH$LINK: INCHIKEY NHOWDZOIZKMVAI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017615.txt b/BAFG/MSBNK-BAFG-CSL23111017615.txt index 7fb16471e95..68ee3176dce 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017615.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017615.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C(=C1)C(C2=CC=C(C=C2)Cl)(C3=CN=CN=C3)O)Cl CH$IUPAC: InChI=1S/C17H12Cl2N2O/c18-14-7-5-12(6-8-14)17(22,13-9-20-11-21-10-13)15-3-1-2-4-16(15)19/h1-11,22H CH$LINK: CAS 60168-88-9 CH$LINK: INCHIKEY NHOWDZOIZKMVAI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017616.txt b/BAFG/MSBNK-BAFG-CSL23111017616.txt index 344ab5764e1..5920776f15c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017616.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017616.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C(=C1)C(C2=CC=C(C=C2)Cl)(C3=CN=CN=C3)O)Cl CH$IUPAC: InChI=1S/C17H12Cl2N2O/c18-14-7-5-12(6-8-14)17(22,13-9-20-11-21-10-13)15-3-1-2-4-16(15)19/h1-11,22H CH$LINK: CAS 60168-88-9 CH$LINK: INCHIKEY NHOWDZOIZKMVAI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017617.txt b/BAFG/MSBNK-BAFG-CSL23111017617.txt index 44c51bbeb02..73c76cdc482 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017617.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017617.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C(=C1)C(C2=CC=C(C=C2)Cl)(C3=CN=CN=C3)O)Cl CH$IUPAC: InChI=1S/C17H12Cl2N2O/c18-14-7-5-12(6-8-14)17(22,13-9-20-11-21-10-13)15-3-1-2-4-16(15)19/h1-11,22H CH$LINK: CAS 60168-88-9 CH$LINK: INCHIKEY NHOWDZOIZKMVAI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017618.txt b/BAFG/MSBNK-BAFG-CSL23111017618.txt index 1e5b51c06a3..a0fbd099223 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017618.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017618.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CCC(=O)NCC1 CH$IUPAC: InChI=1S/C6H11NO/c8-6-4-2-1-3-5-7-6/h1-5H2,(H,7,8) CH$LINK: CAS 105-60-2 CH$LINK: INCHIKEY JBKVHLHDHHXQEQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000163; Organic compounds; Organoheterocyclic compounds; Lactams; Caprolactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017619.txt b/BAFG/MSBNK-BAFG-CSL23111017619.txt index 055fbebd1a9..43189e40309 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017619.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017619.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CCC(=O)NCC1 CH$IUPAC: InChI=1S/C6H11NO/c8-6-4-2-1-3-5-7-6/h1-5H2,(H,7,8) CH$LINK: CAS 105-60-2 CH$LINK: INCHIKEY JBKVHLHDHHXQEQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000163; Organic compounds; Organoheterocyclic compounds; Lactams; Caprolactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017620.txt b/BAFG/MSBNK-BAFG-CSL23111017620.txt index fd3a383ff4a..058be151216 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017620.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017620.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CCC(=O)NCC1 CH$IUPAC: InChI=1S/C6H11NO/c8-6-4-2-1-3-5-7-6/h1-5H2,(H,7,8) CH$LINK: CAS 105-60-2 CH$LINK: INCHIKEY JBKVHLHDHHXQEQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000163; Organic compounds; Organoheterocyclic compounds; Lactams; Caprolactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017621.txt b/BAFG/MSBNK-BAFG-CSL23111017621.txt index d5bfe96311c..0de1b63e7ae 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017621.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017621.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CCC(=O)NCC1 CH$IUPAC: InChI=1S/C6H11NO/c8-6-4-2-1-3-5-7-6/h1-5H2,(H,7,8) CH$LINK: CAS 105-60-2 CH$LINK: INCHIKEY JBKVHLHDHHXQEQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000163; Organic compounds; Organoheterocyclic compounds; Lactams; Caprolactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017622.txt b/BAFG/MSBNK-BAFG-CSL23111017622.txt index c9e264dcf4d..2a3c69df090 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017622.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017622.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CCC(=O)NCC1 CH$IUPAC: InChI=1S/C6H11NO/c8-6-4-2-1-3-5-7-6/h1-5H2,(H,7,8) CH$LINK: CAS 105-60-2 CH$LINK: INCHIKEY JBKVHLHDHHXQEQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000163; Organic compounds; Organoheterocyclic compounds; Lactams; Caprolactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017623.txt b/BAFG/MSBNK-BAFG-CSL23111017623.txt index 7d485ef9178..2bce6c7edd0 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017623.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017623.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CCC(=O)NCC1 CH$IUPAC: InChI=1S/C6H11NO/c8-6-4-2-1-3-5-7-6/h1-5H2,(H,7,8) CH$LINK: CAS 105-60-2 CH$LINK: INCHIKEY JBKVHLHDHHXQEQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000163; Organic compounds; Organoheterocyclic compounds; Lactams; Caprolactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017624.txt b/BAFG/MSBNK-BAFG-CSL23111017624.txt index 241d68c9c19..69b4648b5bb 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017624.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017624.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CCC(=O)NCC1 CH$IUPAC: InChI=1S/C6H11NO/c8-6-4-2-1-3-5-7-6/h1-5H2,(H,7,8) CH$LINK: CAS 105-60-2 CH$LINK: INCHIKEY JBKVHLHDHHXQEQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000163; Organic compounds; Organoheterocyclic compounds; Lactams; Caprolactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017625.txt b/BAFG/MSBNK-BAFG-CSL23111017625.txt index 00b57de0d30..11bcb9b90a1 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017625.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017625.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CCC(=O)NCC1 CH$IUPAC: InChI=1S/C6H11NO/c8-6-4-2-1-3-5-7-6/h1-5H2,(H,7,8) CH$LINK: CAS 105-60-2 CH$LINK: INCHIKEY JBKVHLHDHHXQEQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000163; Organic compounds; Organoheterocyclic compounds; Lactams; Caprolactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017626.txt b/BAFG/MSBNK-BAFG-CSL23111017626.txt index 2a36c25581c..a18c243647d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017626.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017626.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CCC(=O)NCC1 CH$IUPAC: InChI=1S/C6H11NO/c8-6-4-2-1-3-5-7-6/h1-5H2,(H,7,8) CH$LINK: CAS 105-60-2 CH$LINK: INCHIKEY JBKVHLHDHHXQEQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000163; Organic compounds; Organoheterocyclic compounds; Lactams; Caprolactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017627.txt b/BAFG/MSBNK-BAFG-CSL23111017627.txt index 5c2f56ac935..5b04b25d0f8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017627.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017627.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CCC(=O)NCC1 CH$IUPAC: InChI=1S/C6H11NO/c8-6-4-2-1-3-5-7-6/h1-5H2,(H,7,8) CH$LINK: CAS 105-60-2 CH$LINK: INCHIKEY JBKVHLHDHHXQEQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000163; Organic compounds; Organoheterocyclic compounds; Lactams; Caprolactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017628.txt b/BAFG/MSBNK-BAFG-CSL23111017628.txt index ade733590e6..fbfb8135f03 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017628.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017628.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CCC(=O)NCC1 CH$IUPAC: InChI=1S/C6H11NO/c8-6-4-2-1-3-5-7-6/h1-5H2,(H,7,8) CH$LINK: CAS 105-60-2 CH$LINK: INCHIKEY JBKVHLHDHHXQEQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000163; Organic compounds; Organoheterocyclic compounds; Lactams; Caprolactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017629.txt b/BAFG/MSBNK-BAFG-CSL23111017629.txt index ae3bb6ddccf..cc0695a4c5f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017629.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017629.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CCC(=O)NCC1 CH$IUPAC: InChI=1S/C6H11NO/c8-6-4-2-1-3-5-7-6/h1-5H2,(H,7,8) CH$LINK: CAS 105-60-2 CH$LINK: INCHIKEY JBKVHLHDHHXQEQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000163; Organic compounds; Organoheterocyclic compounds; Lactams; Caprolactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017630.txt b/BAFG/MSBNK-BAFG-CSL23111017630.txt index de066ee1fcf..0b9cde9424e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017630.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017630.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CCC(=O)NCC1 CH$IUPAC: InChI=1S/C6H11NO/c8-6-4-2-1-3-5-7-6/h1-5H2,(H,7,8) CH$LINK: CAS 105-60-2 CH$LINK: INCHIKEY JBKVHLHDHHXQEQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000163; Organic compounds; Organoheterocyclic compounds; Lactams; Caprolactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017631.txt b/BAFG/MSBNK-BAFG-CSL23111017631.txt index 53f8a9984b0..10987f2d229 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017631.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017631.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CCC(=O)NCC1 CH$IUPAC: InChI=1S/C6H11NO/c8-6-4-2-1-3-5-7-6/h1-5H2,(H,7,8) CH$LINK: CAS 105-60-2 CH$LINK: INCHIKEY JBKVHLHDHHXQEQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000163; Organic compounds; Organoheterocyclic compounds; Lactams; Caprolactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017632.txt b/BAFG/MSBNK-BAFG-CSL23111017632.txt index 79a68529975..8e9171c7110 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017632.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017632.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CCC(=O)NCC1 CH$IUPAC: InChI=1S/C6H11NO/c8-6-4-2-1-3-5-7-6/h1-5H2,(H,7,8) CH$LINK: CAS 105-60-2 CH$LINK: INCHIKEY JBKVHLHDHHXQEQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000163; Organic compounds; Organoheterocyclic compounds; Lactams; Caprolactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017633.txt b/BAFG/MSBNK-BAFG-CSL23111017633.txt index fb5419ed230..5166259fbd1 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017633.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017633.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CCC(=O)NCC1 CH$IUPAC: InChI=1S/C6H11NO/c8-6-4-2-1-3-5-7-6/h1-5H2,(H,7,8) CH$LINK: CAS 105-60-2 CH$LINK: INCHIKEY JBKVHLHDHHXQEQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000163; Organic compounds; Organoheterocyclic compounds; Lactams; Caprolactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017634.txt b/BAFG/MSBNK-BAFG-CSL23111017634.txt index ee9d5220829..8541da09bf2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017634.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017634.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1(C(=O)NC(=O)N1)C2=CC=CC=C2 CH$IUPAC: InChI=1S/C10H10N2O2/c1-10(7-5-3-2-4-6-7)8(13)11-9(14)12-10/h2-6H,1H3,(H2,11,12,13,14) CH$LINK: CAS 6843-49-8 CH$LINK: INCHIKEY JNGWGQUYLVSFND-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000250; Organic compounds; Organoheterocyclic compounds; Azolidines; Imidazolidines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017635.txt b/BAFG/MSBNK-BAFG-CSL23111017635.txt index a2155d86ccc..88a02d3a9a6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017635.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017635.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1(C(=O)NC(=O)N1)C2=CC=CC=C2 CH$IUPAC: InChI=1S/C10H10N2O2/c1-10(7-5-3-2-4-6-7)8(13)11-9(14)12-10/h2-6H,1H3,(H2,11,12,13,14) CH$LINK: CAS 6843-49-8 CH$LINK: INCHIKEY JNGWGQUYLVSFND-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000250; Organic compounds; Organoheterocyclic compounds; Azolidines; Imidazolidines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017636.txt b/BAFG/MSBNK-BAFG-CSL23111017636.txt index 3e150816596..68bdd2918b8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017636.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017636.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1(C(=O)NC(=O)N1)C2=CC=CC=C2 CH$IUPAC: InChI=1S/C10H10N2O2/c1-10(7-5-3-2-4-6-7)8(13)11-9(14)12-10/h2-6H,1H3,(H2,11,12,13,14) CH$LINK: CAS 6843-49-8 CH$LINK: INCHIKEY JNGWGQUYLVSFND-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000250; Organic compounds; Organoheterocyclic compounds; Azolidines; Imidazolidines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017637.txt b/BAFG/MSBNK-BAFG-CSL23111017637.txt index 02597dd1400..7cedd7c8ef2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017637.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017637.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1(C(=O)NC(=O)N1)C2=CC=CC=C2 CH$IUPAC: InChI=1S/C10H10N2O2/c1-10(7-5-3-2-4-6-7)8(13)11-9(14)12-10/h2-6H,1H3,(H2,11,12,13,14) CH$LINK: CAS 6843-49-8 CH$LINK: INCHIKEY JNGWGQUYLVSFND-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000250; Organic compounds; Organoheterocyclic compounds; Azolidines; Imidazolidines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017638.txt b/BAFG/MSBNK-BAFG-CSL23111017638.txt index 97ff5217842..d483ff35713 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017638.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017638.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1(C(=O)NC(=O)N1)C2=CC=CC=C2 CH$IUPAC: InChI=1S/C10H10N2O2/c1-10(7-5-3-2-4-6-7)8(13)11-9(14)12-10/h2-6H,1H3,(H2,11,12,13,14) CH$LINK: CAS 6843-49-8 CH$LINK: INCHIKEY JNGWGQUYLVSFND-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000250; Organic compounds; Organoheterocyclic compounds; Azolidines; Imidazolidines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017639.txt b/BAFG/MSBNK-BAFG-CSL23111017639.txt index bdfac5a4ee7..7cc4274588d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017639.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017639.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1(C(=O)NC(=O)N1)C2=CC=CC=C2 CH$IUPAC: InChI=1S/C10H10N2O2/c1-10(7-5-3-2-4-6-7)8(13)11-9(14)12-10/h2-6H,1H3,(H2,11,12,13,14) CH$LINK: CAS 6843-49-8 CH$LINK: INCHIKEY JNGWGQUYLVSFND-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000250; Organic compounds; Organoheterocyclic compounds; Azolidines; Imidazolidines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017640.txt b/BAFG/MSBNK-BAFG-CSL23111017640.txt index d11341f9f3c..e90397956f5 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017640.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017640.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1(C(=O)NC(=O)N1)C2=CC=CC=C2 CH$IUPAC: InChI=1S/C10H10N2O2/c1-10(7-5-3-2-4-6-7)8(13)11-9(14)12-10/h2-6H,1H3,(H2,11,12,13,14) CH$LINK: CAS 6843-49-8 CH$LINK: INCHIKEY JNGWGQUYLVSFND-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000250; Organic compounds; Organoheterocyclic compounds; Azolidines; Imidazolidines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017641.txt b/BAFG/MSBNK-BAFG-CSL23111017641.txt index 9dacc800d7e..c2ef1af3a4f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017641.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017641.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1(C(=O)NC(=O)N1)C2=CC=CC=C2 CH$IUPAC: InChI=1S/C10H10N2O2/c1-10(7-5-3-2-4-6-7)8(13)11-9(14)12-10/h2-6H,1H3,(H2,11,12,13,14) CH$LINK: CAS 6843-49-8 CH$LINK: INCHIKEY JNGWGQUYLVSFND-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000250; Organic compounds; Organoheterocyclic compounds; Azolidines; Imidazolidines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017642.txt b/BAFG/MSBNK-BAFG-CSL23111017642.txt index b2eb0b7cddd..647242b1195 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017642.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017642.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1(C(=O)NC(=O)N1)C2=CC=CC=C2 CH$IUPAC: InChI=1S/C10H10N2O2/c1-10(7-5-3-2-4-6-7)8(13)11-9(14)12-10/h2-6H,1H3,(H2,11,12,13,14) CH$LINK: CAS 6843-49-8 CH$LINK: INCHIKEY JNGWGQUYLVSFND-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000250; Organic compounds; Organoheterocyclic compounds; Azolidines; Imidazolidines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017643.txt b/BAFG/MSBNK-BAFG-CSL23111017643.txt index 6b2e486a0ed..a31f39ba671 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017643.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017643.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1(C(=O)NC(=O)N1)C2=CC=CC=C2 CH$IUPAC: InChI=1S/C10H10N2O2/c1-10(7-5-3-2-4-6-7)8(13)11-9(14)12-10/h2-6H,1H3,(H2,11,12,13,14) CH$LINK: CAS 6843-49-8 CH$LINK: INCHIKEY JNGWGQUYLVSFND-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000250; Organic compounds; Organoheterocyclic compounds; Azolidines; Imidazolidines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017644.txt b/BAFG/MSBNK-BAFG-CSL23111017644.txt index 4a8bc598212..9ccf453b970 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017644.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017644.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1(C(=O)NC(=O)N1)C2=CC=CC=C2 CH$IUPAC: InChI=1S/C10H10N2O2/c1-10(7-5-3-2-4-6-7)8(13)11-9(14)12-10/h2-6H,1H3,(H2,11,12,13,14) CH$LINK: CAS 6843-49-8 CH$LINK: INCHIKEY JNGWGQUYLVSFND-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000250; Organic compounds; Organoheterocyclic compounds; Azolidines; Imidazolidines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017645.txt b/BAFG/MSBNK-BAFG-CSL23111017645.txt index 15f61176d97..39597ce5a15 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017645.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017645.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1(C(=O)NC(=O)N1)C2=CC=CC=C2 CH$IUPAC: InChI=1S/C10H10N2O2/c1-10(7-5-3-2-4-6-7)8(13)11-9(14)12-10/h2-6H,1H3,(H2,11,12,13,14) CH$LINK: CAS 6843-49-8 CH$LINK: INCHIKEY JNGWGQUYLVSFND-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000250; Organic compounds; Organoheterocyclic compounds; Azolidines; Imidazolidines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017646.txt b/BAFG/MSBNK-BAFG-CSL23111017646.txt index 7bb81e05464..33a709537f0 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017646.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017646.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1(C(=O)NC(=O)N1)C2=CC=CC=C2 CH$IUPAC: InChI=1S/C10H10N2O2/c1-10(7-5-3-2-4-6-7)8(13)11-9(14)12-10/h2-6H,1H3,(H2,11,12,13,14) CH$LINK: CAS 6843-49-8 CH$LINK: INCHIKEY JNGWGQUYLVSFND-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000250; Organic compounds; Organoheterocyclic compounds; Azolidines; Imidazolidines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017647.txt b/BAFG/MSBNK-BAFG-CSL23111017647.txt index 1395b1a7a5f..6e7713b6c17 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017647.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017647.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1(C(=O)NC(=O)N1)C2=CC=CC=C2 CH$IUPAC: InChI=1S/C10H10N2O2/c1-10(7-5-3-2-4-6-7)8(13)11-9(14)12-10/h2-6H,1H3,(H2,11,12,13,14) CH$LINK: CAS 6843-49-8 CH$LINK: INCHIKEY JNGWGQUYLVSFND-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000250; Organic compounds; Organoheterocyclic compounds; Azolidines; Imidazolidines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017648.txt b/BAFG/MSBNK-BAFG-CSL23111017648.txt index d69c11e2835..eed949a91d5 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017648.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017648.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1(C(=O)NC(=O)N1)C2=CC=CC=C2 CH$IUPAC: InChI=1S/C10H10N2O2/c1-10(7-5-3-2-4-6-7)8(13)11-9(14)12-10/h2-6H,1H3,(H2,11,12,13,14) CH$LINK: CAS 6843-49-8 CH$LINK: INCHIKEY JNGWGQUYLVSFND-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000250; Organic compounds; Organoheterocyclic compounds; Azolidines; Imidazolidines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017649.txt b/BAFG/MSBNK-BAFG-CSL23111017649.txt index ef22935fa45..b076bf4f339 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017649.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017649.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=NNC(=O)C(=C1N)Cl CH$IUPAC: InChI=1S/C4H4ClN3O/c5-3-2(6)1-7-8-4(3)9/h1H,(H3,6,8,9) CH$LINK: CAS 6339-19-1 CH$LINK: INCHIKEY FEWPCPCEGBPTAL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000074; Organic compounds; Organoheterocyclic compounds; Diazines; Pyridazines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017650.txt b/BAFG/MSBNK-BAFG-CSL23111017650.txt index 5e45cfaf56e..c8b7cdc10f1 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017650.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017650.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=NNC(=O)C(=C1N)Cl CH$IUPAC: InChI=1S/C4H4ClN3O/c5-3-2(6)1-7-8-4(3)9/h1H,(H3,6,8,9) CH$LINK: CAS 6339-19-1 CH$LINK: INCHIKEY FEWPCPCEGBPTAL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000074; Organic compounds; Organoheterocyclic compounds; Diazines; Pyridazines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017651.txt b/BAFG/MSBNK-BAFG-CSL23111017651.txt index f12e186f42b..db392eb775f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017651.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017651.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=NNC(=O)C(=C1N)Cl CH$IUPAC: InChI=1S/C4H4ClN3O/c5-3-2(6)1-7-8-4(3)9/h1H,(H3,6,8,9) CH$LINK: CAS 6339-19-1 CH$LINK: INCHIKEY FEWPCPCEGBPTAL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000074; Organic compounds; Organoheterocyclic compounds; Diazines; Pyridazines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017652.txt b/BAFG/MSBNK-BAFG-CSL23111017652.txt index b9f6bffd1e9..af4b82b9575 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017652.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017652.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=NNC(=O)C(=C1N)Cl CH$IUPAC: InChI=1S/C4H4ClN3O/c5-3-2(6)1-7-8-4(3)9/h1H,(H3,6,8,9) CH$LINK: CAS 6339-19-1 CH$LINK: INCHIKEY FEWPCPCEGBPTAL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000074; Organic compounds; Organoheterocyclic compounds; Diazines; Pyridazines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017653.txt b/BAFG/MSBNK-BAFG-CSL23111017653.txt index 85578c7dce2..6d3a06ab358 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017653.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017653.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=NNC(=O)C(=C1N)Cl CH$IUPAC: InChI=1S/C4H4ClN3O/c5-3-2(6)1-7-8-4(3)9/h1H,(H3,6,8,9) CH$LINK: CAS 6339-19-1 CH$LINK: INCHIKEY FEWPCPCEGBPTAL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000074; Organic compounds; Organoheterocyclic compounds; Diazines; Pyridazines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017654.txt b/BAFG/MSBNK-BAFG-CSL23111017654.txt index f430b78e7a1..38590bda3d3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017654.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017654.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=NNC(=O)C(=C1N)Cl CH$IUPAC: InChI=1S/C4H4ClN3O/c5-3-2(6)1-7-8-4(3)9/h1H,(H3,6,8,9) CH$LINK: CAS 6339-19-1 CH$LINK: INCHIKEY FEWPCPCEGBPTAL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000074; Organic compounds; Organoheterocyclic compounds; Diazines; Pyridazines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017655.txt b/BAFG/MSBNK-BAFG-CSL23111017655.txt index 65fed62d9bc..801a041a7d4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017655.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017655.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=NNC(=O)C(=C1N)Cl CH$IUPAC: InChI=1S/C4H4ClN3O/c5-3-2(6)1-7-8-4(3)9/h1H,(H3,6,8,9) CH$LINK: CAS 6339-19-1 CH$LINK: INCHIKEY FEWPCPCEGBPTAL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000074; Organic compounds; Organoheterocyclic compounds; Diazines; Pyridazines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017656.txt b/BAFG/MSBNK-BAFG-CSL23111017656.txt index 8fe0a3f72e2..07df28b5b99 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017656.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017656.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=NNC(=O)C(=C1N)Cl CH$IUPAC: InChI=1S/C4H4ClN3O/c5-3-2(6)1-7-8-4(3)9/h1H,(H3,6,8,9) CH$LINK: CAS 6339-19-1 CH$LINK: INCHIKEY FEWPCPCEGBPTAL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000074; Organic compounds; Organoheterocyclic compounds; Diazines; Pyridazines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017657.txt b/BAFG/MSBNK-BAFG-CSL23111017657.txt index deffb2fd895..aeea0a35b5c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017657.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017657.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=NNC(=O)C(=C1N)Cl CH$IUPAC: InChI=1S/C4H4ClN3O/c5-3-2(6)1-7-8-4(3)9/h1H,(H3,6,8,9) CH$LINK: CAS 6339-19-1 CH$LINK: INCHIKEY FEWPCPCEGBPTAL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000074; Organic compounds; Organoheterocyclic compounds; Diazines; Pyridazines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017658.txt b/BAFG/MSBNK-BAFG-CSL23111017658.txt index 83617f3dd4e..14b1cf48519 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017658.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017658.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=NNC(=O)C(=C1N)Cl CH$IUPAC: InChI=1S/C4H4ClN3O/c5-3-2(6)1-7-8-4(3)9/h1H,(H3,6,8,9) CH$LINK: CAS 6339-19-1 CH$LINK: INCHIKEY FEWPCPCEGBPTAL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000074; Organic compounds; Organoheterocyclic compounds; Diazines; Pyridazines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017659.txt b/BAFG/MSBNK-BAFG-CSL23111017659.txt index 6651b5b1355..1700d60fae4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017659.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017659.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=NNC(=O)C(=C1N)Cl CH$IUPAC: InChI=1S/C4H4ClN3O/c5-3-2(6)1-7-8-4(3)9/h1H,(H3,6,8,9) CH$LINK: CAS 6339-19-1 CH$LINK: INCHIKEY FEWPCPCEGBPTAL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000074; Organic compounds; Organoheterocyclic compounds; Diazines; Pyridazines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017660.txt b/BAFG/MSBNK-BAFG-CSL23111017660.txt index 46ca006026e..4f7f58c345e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017660.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017660.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=NNC(=O)C(=C1N)Cl CH$IUPAC: InChI=1S/C4H4ClN3O/c5-3-2(6)1-7-8-4(3)9/h1H,(H3,6,8,9) CH$LINK: CAS 6339-19-1 CH$LINK: INCHIKEY FEWPCPCEGBPTAL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000074; Organic compounds; Organoheterocyclic compounds; Diazines; Pyridazines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017661.txt b/BAFG/MSBNK-BAFG-CSL23111017661.txt index 3a5d0006a21..d702d09fcb8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017661.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017661.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=C(C(=CC(=C1Cl)Cl)Cl)OCC(=O)O CH$IUPAC: InChI=1S/C8H5Cl3O3/c9-4-1-6(11)7(2-5(4)10)14-3-8(12)13/h1-2H,3H2,(H,12,13) CH$LINK: CAS 93-76-5 CH$LINK: INCHIKEY SMYMJHWAQXWPDB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000417; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenoxyacetic acid derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017662.txt b/BAFG/MSBNK-BAFG-CSL23111017662.txt index 2ab20e75031..19c5490a315 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017662.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017662.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=C(C(=CC(=C1Cl)Cl)Cl)OCC(=O)O CH$IUPAC: InChI=1S/C8H5Cl3O3/c9-4-1-6(11)7(2-5(4)10)14-3-8(12)13/h1-2H,3H2,(H,12,13) CH$LINK: CAS 93-76-5 CH$LINK: INCHIKEY SMYMJHWAQXWPDB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000417; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenoxyacetic acid derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017663.txt b/BAFG/MSBNK-BAFG-CSL23111017663.txt index 8da006d87e0..da71f9258fd 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017663.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017663.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=C(C(=CC(=C1Cl)Cl)Cl)OCC(=O)O CH$IUPAC: InChI=1S/C8H5Cl3O3/c9-4-1-6(11)7(2-5(4)10)14-3-8(12)13/h1-2H,3H2,(H,12,13) CH$LINK: CAS 93-76-5 CH$LINK: INCHIKEY SMYMJHWAQXWPDB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000417; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenoxyacetic acid derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017664.txt b/BAFG/MSBNK-BAFG-CSL23111017664.txt index 5c6e98888e1..a84a7d2860c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017664.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017664.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=C(C(=CC(=C1Cl)Cl)Cl)OCC(=O)O CH$IUPAC: InChI=1S/C8H5Cl3O3/c9-4-1-6(11)7(2-5(4)10)14-3-8(12)13/h1-2H,3H2,(H,12,13) CH$LINK: CAS 93-76-5 CH$LINK: INCHIKEY SMYMJHWAQXWPDB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000417; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenoxyacetic acid derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017665.txt b/BAFG/MSBNK-BAFG-CSL23111017665.txt index a0cefa45e9d..178bd4fee11 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017665.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017665.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=C(C(=CC(=C1Cl)Cl)Cl)OCC(=O)O CH$IUPAC: InChI=1S/C8H5Cl3O3/c9-4-1-6(11)7(2-5(4)10)14-3-8(12)13/h1-2H,3H2,(H,12,13) CH$LINK: CAS 93-76-5 CH$LINK: INCHIKEY SMYMJHWAQXWPDB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000417; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenoxyacetic acid derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017666.txt b/BAFG/MSBNK-BAFG-CSL23111017666.txt index c415ea81be9..7f5cc354844 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017666.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017666.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=C(C(=CC(=C1Cl)Cl)Cl)OCC(=O)O CH$IUPAC: InChI=1S/C8H5Cl3O3/c9-4-1-6(11)7(2-5(4)10)14-3-8(12)13/h1-2H,3H2,(H,12,13) CH$LINK: CAS 93-76-5 CH$LINK: INCHIKEY SMYMJHWAQXWPDB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000417; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenoxyacetic acid derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017667.txt b/BAFG/MSBNK-BAFG-CSL23111017667.txt index 113bf9349de..e826622bb5c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017667.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017667.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=C(C(=CC(=C1Cl)Cl)Cl)OCC(=O)O CH$IUPAC: InChI=1S/C8H5Cl3O3/c9-4-1-6(11)7(2-5(4)10)14-3-8(12)13/h1-2H,3H2,(H,12,13) CH$LINK: CAS 93-76-5 CH$LINK: INCHIKEY SMYMJHWAQXWPDB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000417; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenoxyacetic acid derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017668.txt b/BAFG/MSBNK-BAFG-CSL23111017668.txt index c7fe5255907..1106e84dc44 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017668.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017668.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=C(C(=CC(=C1Cl)Cl)Cl)OCC(=O)O CH$IUPAC: InChI=1S/C8H5Cl3O3/c9-4-1-6(11)7(2-5(4)10)14-3-8(12)13/h1-2H,3H2,(H,12,13) CH$LINK: CAS 93-76-5 CH$LINK: INCHIKEY SMYMJHWAQXWPDB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000417; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenoxyacetic acid derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017669.txt b/BAFG/MSBNK-BAFG-CSL23111017669.txt index 27810cd0bcb..44764f1f1ba 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017669.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017669.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=C(C(=CC(=C1Cl)Cl)Cl)OCC(=O)O CH$IUPAC: InChI=1S/C8H5Cl3O3/c9-4-1-6(11)7(2-5(4)10)14-3-8(12)13/h1-2H,3H2,(H,12,13) CH$LINK: CAS 93-76-5 CH$LINK: INCHIKEY SMYMJHWAQXWPDB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000417; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenoxyacetic acid derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017670.txt b/BAFG/MSBNK-BAFG-CSL23111017670.txt index faa48214abf..ae600a45f57 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017670.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017670.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=C(C(=CC(=C1Cl)Cl)Cl)OCC(=O)O CH$IUPAC: InChI=1S/C8H5Cl3O3/c9-4-1-6(11)7(2-5(4)10)14-3-8(12)13/h1-2H,3H2,(H,12,13) CH$LINK: CAS 93-76-5 CH$LINK: INCHIKEY SMYMJHWAQXWPDB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000417; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenoxyacetic acid derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017671.txt b/BAFG/MSBNK-BAFG-CSL23111017671.txt index 79400d95857..0e075fe430b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017671.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017671.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=C(C(=CC(=C1Cl)Cl)Cl)OCC(=O)O CH$IUPAC: InChI=1S/C8H5Cl3O3/c9-4-1-6(11)7(2-5(4)10)14-3-8(12)13/h1-2H,3H2,(H,12,13) CH$LINK: CAS 93-76-5 CH$LINK: INCHIKEY SMYMJHWAQXWPDB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000417; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenoxyacetic acid derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017672.txt b/BAFG/MSBNK-BAFG-CSL23111017672.txt index 77c6dd9b305..c3d2f94995b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017672.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017672.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=C(C(=CC(=C1Cl)Cl)Cl)OCC(=O)O CH$IUPAC: InChI=1S/C8H5Cl3O3/c9-4-1-6(11)7(2-5(4)10)14-3-8(12)13/h1-2H,3H2,(H,12,13) CH$LINK: CAS 93-76-5 CH$LINK: INCHIKEY SMYMJHWAQXWPDB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000417; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenoxyacetic acid derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017673.txt b/BAFG/MSBNK-BAFG-CSL23111017673.txt index 51c574dfa38..46fab23b8d7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017673.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017673.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=C(C(=CC(=C1Cl)Cl)Cl)OCC(=O)O CH$IUPAC: InChI=1S/C8H5Cl3O3/c9-4-1-6(11)7(2-5(4)10)14-3-8(12)13/h1-2H,3H2,(H,12,13) CH$LINK: CAS 93-76-5 CH$LINK: INCHIKEY SMYMJHWAQXWPDB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000417; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenoxyacetic acid derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017674.txt b/BAFG/MSBNK-BAFG-CSL23111017674.txt index cf07cfb280a..9ff2bcf698a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017674.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017674.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=C(C(=CC(=C1Cl)Cl)Cl)OCC(=O)O CH$IUPAC: InChI=1S/C8H5Cl3O3/c9-4-1-6(11)7(2-5(4)10)14-3-8(12)13/h1-2H,3H2,(H,12,13) CH$LINK: CAS 93-76-5 CH$LINK: INCHIKEY SMYMJHWAQXWPDB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000417; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenoxyacetic acid derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017675.txt b/BAFG/MSBNK-BAFG-CSL23111017675.txt index 9c8e1f02455..e81f9c513bb 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017675.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017675.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=C(C(=CC(=C1Cl)Cl)Cl)OCC(=O)O CH$IUPAC: InChI=1S/C8H5Cl3O3/c9-4-1-6(11)7(2-5(4)10)14-3-8(12)13/h1-2H,3H2,(H,12,13) CH$LINK: CAS 93-76-5 CH$LINK: INCHIKEY SMYMJHWAQXWPDB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000417; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenoxyacetic acid derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017676.txt b/BAFG/MSBNK-BAFG-CSL23111017676.txt index 64623e29255..8a533fb6b46 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017676.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017676.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=C(C(=CC(=C1Cl)Cl)Cl)OCC(=O)O CH$IUPAC: InChI=1S/C8H5Cl3O3/c9-4-1-6(11)7(2-5(4)10)14-3-8(12)13/h1-2H,3H2,(H,12,13) CH$LINK: CAS 93-76-5 CH$LINK: INCHIKEY SMYMJHWAQXWPDB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000417; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenoxyacetic acid derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017677.txt b/BAFG/MSBNK-BAFG-CSL23111017677.txt index 402fdce99b6..1257d397b00 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017677.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017677.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(C)N1C(=O)C(=C(NC1=O)C)Br CH$IUPAC: InChI=1S/C9H13BrN2O2/c1-4-5(2)12-8(13)7(10)6(3)11-9(12)14/h5H,4H2,1-3H3,(H,11,14) CH$LINK: CAS 314-40-9 CH$LINK: INCHIKEY CTSLUCNDVMMDHG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000075; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrimidines and pyrimidine derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017678.txt b/BAFG/MSBNK-BAFG-CSL23111017678.txt index 072e2d031a2..a48138c1e5b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017678.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017678.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(C)N1C(=O)C(=C(NC1=O)C)Br CH$IUPAC: InChI=1S/C9H13BrN2O2/c1-4-5(2)12-8(13)7(10)6(3)11-9(12)14/h5H,4H2,1-3H3,(H,11,14) CH$LINK: CAS 314-40-9 CH$LINK: INCHIKEY CTSLUCNDVMMDHG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000075; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrimidines and pyrimidine derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017679.txt b/BAFG/MSBNK-BAFG-CSL23111017679.txt index 0206da087df..d843f76b249 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017679.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017679.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(C)N1C(=O)C(=C(NC1=O)C)Br CH$IUPAC: InChI=1S/C9H13BrN2O2/c1-4-5(2)12-8(13)7(10)6(3)11-9(12)14/h5H,4H2,1-3H3,(H,11,14) CH$LINK: CAS 314-40-9 CH$LINK: INCHIKEY CTSLUCNDVMMDHG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000075; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrimidines and pyrimidine derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017680.txt b/BAFG/MSBNK-BAFG-CSL23111017680.txt index 19bcef8ae43..c8c2c8d3445 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017680.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017680.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(C)N1C(=O)C(=C(NC1=O)C)Br CH$IUPAC: InChI=1S/C9H13BrN2O2/c1-4-5(2)12-8(13)7(10)6(3)11-9(12)14/h5H,4H2,1-3H3,(H,11,14) CH$LINK: CAS 314-40-9 CH$LINK: INCHIKEY CTSLUCNDVMMDHG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000075; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrimidines and pyrimidine derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017681.txt b/BAFG/MSBNK-BAFG-CSL23111017681.txt index a708b36b814..b1a5a53f6ce 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017681.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017681.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(C)N1C(=O)C(=C(NC1=O)C)Br CH$IUPAC: InChI=1S/C9H13BrN2O2/c1-4-5(2)12-8(13)7(10)6(3)11-9(12)14/h5H,4H2,1-3H3,(H,11,14) CH$LINK: CAS 314-40-9 CH$LINK: INCHIKEY CTSLUCNDVMMDHG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000075; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrimidines and pyrimidine derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017682.txt b/BAFG/MSBNK-BAFG-CSL23111017682.txt index 5ecfd40c214..347b834a99b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017682.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017682.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(C)N1C(=O)C(=C(NC1=O)C)Br CH$IUPAC: InChI=1S/C9H13BrN2O2/c1-4-5(2)12-8(13)7(10)6(3)11-9(12)14/h5H,4H2,1-3H3,(H,11,14) CH$LINK: CAS 314-40-9 CH$LINK: INCHIKEY CTSLUCNDVMMDHG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000075; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrimidines and pyrimidine derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017683.txt b/BAFG/MSBNK-BAFG-CSL23111017683.txt index 3930f3cb1ff..02ef0fde30c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017683.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017683.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(C)N1C(=O)C(=C(NC1=O)C)Br CH$IUPAC: InChI=1S/C9H13BrN2O2/c1-4-5(2)12-8(13)7(10)6(3)11-9(12)14/h5H,4H2,1-3H3,(H,11,14) CH$LINK: CAS 314-40-9 CH$LINK: INCHIKEY CTSLUCNDVMMDHG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000075; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrimidines and pyrimidine derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017684.txt b/BAFG/MSBNK-BAFG-CSL23111017684.txt index 7e3f0fcbd93..80a205d0644 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017684.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017684.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(C)N1C(=O)C(=C(NC1=O)C)Br CH$IUPAC: InChI=1S/C9H13BrN2O2/c1-4-5(2)12-8(13)7(10)6(3)11-9(12)14/h5H,4H2,1-3H3,(H,11,14) CH$LINK: CAS 314-40-9 CH$LINK: INCHIKEY CTSLUCNDVMMDHG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000075; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrimidines and pyrimidine derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017685.txt b/BAFG/MSBNK-BAFG-CSL23111017685.txt index cb40332bb07..5d54af7da98 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017685.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017685.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(C)N1C(=O)C(=C(NC1=O)C)Br CH$IUPAC: InChI=1S/C9H13BrN2O2/c1-4-5(2)12-8(13)7(10)6(3)11-9(12)14/h5H,4H2,1-3H3,(H,11,14) CH$LINK: CAS 314-40-9 CH$LINK: INCHIKEY CTSLUCNDVMMDHG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000075; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrimidines and pyrimidine derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017686.txt b/BAFG/MSBNK-BAFG-CSL23111017686.txt index ff9105ae8f1..75199a89c8d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017686.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017686.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(C)N1C(=O)C(=C(NC1=O)C)Br CH$IUPAC: InChI=1S/C9H13BrN2O2/c1-4-5(2)12-8(13)7(10)6(3)11-9(12)14/h5H,4H2,1-3H3,(H,11,14) CH$LINK: CAS 314-40-9 CH$LINK: INCHIKEY CTSLUCNDVMMDHG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000075; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrimidines and pyrimidine derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017687.txt b/BAFG/MSBNK-BAFG-CSL23111017687.txt index 5d0fcebf8ab..830f64297bd 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017687.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017687.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(C)N1C(=O)C(=C(NC1=O)C)Br CH$IUPAC: InChI=1S/C9H13BrN2O2/c1-4-5(2)12-8(13)7(10)6(3)11-9(12)14/h5H,4H2,1-3H3,(H,11,14) CH$LINK: CAS 314-40-9 CH$LINK: INCHIKEY CTSLUCNDVMMDHG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000075; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrimidines and pyrimidine derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017688.txt b/BAFG/MSBNK-BAFG-CSL23111017688.txt index 83e06d518ae..e2b2f6a55f6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017688.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017688.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(C)N1C(=O)C(=C(NC1=O)C)Br CH$IUPAC: InChI=1S/C9H13BrN2O2/c1-4-5(2)12-8(13)7(10)6(3)11-9(12)14/h5H,4H2,1-3H3,(H,11,14) CH$LINK: CAS 314-40-9 CH$LINK: INCHIKEY CTSLUCNDVMMDHG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000075; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrimidines and pyrimidine derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017689.txt b/BAFG/MSBNK-BAFG-CSL23111017689.txt index 67b864c28cf..3787ed901d4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017689.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017689.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(C)N1C(=O)C(=C(NC1=O)C)Br CH$IUPAC: InChI=1S/C9H13BrN2O2/c1-4-5(2)12-8(13)7(10)6(3)11-9(12)14/h5H,4H2,1-3H3,(H,11,14) CH$LINK: CAS 314-40-9 CH$LINK: INCHIKEY CTSLUCNDVMMDHG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000075; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrimidines and pyrimidine derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017690.txt b/BAFG/MSBNK-BAFG-CSL23111017690.txt index 1647988810b..0e087b93922 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017690.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017690.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(C)N1C(=O)C(=C(NC1=O)C)Br CH$IUPAC: InChI=1S/C9H13BrN2O2/c1-4-5(2)12-8(13)7(10)6(3)11-9(12)14/h5H,4H2,1-3H3,(H,11,14) CH$LINK: CAS 314-40-9 CH$LINK: INCHIKEY CTSLUCNDVMMDHG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000075; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrimidines and pyrimidine derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017691.txt b/BAFG/MSBNK-BAFG-CSL23111017691.txt index 753d0f8db0d..7dec0ab43e7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017691.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017691.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(C)N1C(=O)C(=C(NC1=O)C)Br CH$IUPAC: InChI=1S/C9H13BrN2O2/c1-4-5(2)12-8(13)7(10)6(3)11-9(12)14/h5H,4H2,1-3H3,(H,11,14) CH$LINK: CAS 314-40-9 CH$LINK: INCHIKEY CTSLUCNDVMMDHG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000075; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrimidines and pyrimidine derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017692.txt b/BAFG/MSBNK-BAFG-CSL23111017692.txt index 16686285a90..d6444ae8102 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017692.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017692.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(C)N1C(=O)C(=C(NC1=O)C)Br CH$IUPAC: InChI=1S/C9H13BrN2O2/c1-4-5(2)12-8(13)7(10)6(3)11-9(12)14/h5H,4H2,1-3H3,(H,11,14) CH$LINK: CAS 314-40-9 CH$LINK: INCHIKEY CTSLUCNDVMMDHG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000075; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrimidines and pyrimidine derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017693.txt b/BAFG/MSBNK-BAFG-CSL23111017693.txt index e9a5d319051..827b344566a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017693.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017693.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C(=O)C(=C(C=N1)N)Cl CH$IUPAC: InChI=1S/C5H6ClN3O/c1-9-5(10)4(6)3(7)2-8-9/h2H,7H2,1H3 CH$LINK: CAS 17254-80-7 CH$LINK: INCHIKEY XNSGCNYTNLWRKM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000074; Organic compounds; Organoheterocyclic compounds; Diazines; Pyridazines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017694.txt b/BAFG/MSBNK-BAFG-CSL23111017694.txt index 12b09177db6..df472f9f07e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017694.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017694.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C(=O)C(=C(C=N1)N)Cl CH$IUPAC: InChI=1S/C5H6ClN3O/c1-9-5(10)4(6)3(7)2-8-9/h2H,7H2,1H3 CH$LINK: CAS 17254-80-7 CH$LINK: INCHIKEY XNSGCNYTNLWRKM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000074; Organic compounds; Organoheterocyclic compounds; Diazines; Pyridazines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017695.txt b/BAFG/MSBNK-BAFG-CSL23111017695.txt index fd7a737bf84..9a77aa8fa3e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017695.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017695.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C(=O)C(=C(C=N1)N)Cl CH$IUPAC: InChI=1S/C5H6ClN3O/c1-9-5(10)4(6)3(7)2-8-9/h2H,7H2,1H3 CH$LINK: CAS 17254-80-7 CH$LINK: INCHIKEY XNSGCNYTNLWRKM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000074; Organic compounds; Organoheterocyclic compounds; Diazines; Pyridazines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017696.txt b/BAFG/MSBNK-BAFG-CSL23111017696.txt index ad963b90020..87197fddb7b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017696.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017696.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C(=O)C(=C(C=N1)N)Cl CH$IUPAC: InChI=1S/C5H6ClN3O/c1-9-5(10)4(6)3(7)2-8-9/h2H,7H2,1H3 CH$LINK: CAS 17254-80-7 CH$LINK: INCHIKEY XNSGCNYTNLWRKM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000074; Organic compounds; Organoheterocyclic compounds; Diazines; Pyridazines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017697.txt b/BAFG/MSBNK-BAFG-CSL23111017697.txt index 8bdf81502ba..d147dd10da2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017697.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017697.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C(=O)C(=C(C=N1)N)Cl CH$IUPAC: InChI=1S/C5H6ClN3O/c1-9-5(10)4(6)3(7)2-8-9/h2H,7H2,1H3 CH$LINK: CAS 17254-80-7 CH$LINK: INCHIKEY XNSGCNYTNLWRKM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000074; Organic compounds; Organoheterocyclic compounds; Diazines; Pyridazines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017698.txt b/BAFG/MSBNK-BAFG-CSL23111017698.txt index fe05bdbc283..484b18f5335 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017698.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017698.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C(=O)C(=C(C=N1)N)Cl CH$IUPAC: InChI=1S/C5H6ClN3O/c1-9-5(10)4(6)3(7)2-8-9/h2H,7H2,1H3 CH$LINK: CAS 17254-80-7 CH$LINK: INCHIKEY XNSGCNYTNLWRKM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000074; Organic compounds; Organoheterocyclic compounds; Diazines; Pyridazines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017699.txt b/BAFG/MSBNK-BAFG-CSL23111017699.txt index 244d81c776e..8aebe97cefb 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017699.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017699.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C(=O)C(=C(C=N1)N)Cl CH$IUPAC: InChI=1S/C5H6ClN3O/c1-9-5(10)4(6)3(7)2-8-9/h2H,7H2,1H3 CH$LINK: CAS 17254-80-7 CH$LINK: INCHIKEY XNSGCNYTNLWRKM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000074; Organic compounds; Organoheterocyclic compounds; Diazines; Pyridazines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017700.txt b/BAFG/MSBNK-BAFG-CSL23111017700.txt index a12f60f2444..1a54a85bca8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017700.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017700.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C(=O)C(=C(C=N1)N)Cl CH$IUPAC: InChI=1S/C5H6ClN3O/c1-9-5(10)4(6)3(7)2-8-9/h2H,7H2,1H3 CH$LINK: CAS 17254-80-7 CH$LINK: INCHIKEY XNSGCNYTNLWRKM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000074; Organic compounds; Organoheterocyclic compounds; Diazines; Pyridazines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017701.txt b/BAFG/MSBNK-BAFG-CSL23111017701.txt index 8af656fc0ed..dfc086cc084 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017701.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017701.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C(=O)C(=C(C=N1)N)Cl CH$IUPAC: InChI=1S/C5H6ClN3O/c1-9-5(10)4(6)3(7)2-8-9/h2H,7H2,1H3 CH$LINK: CAS 17254-80-7 CH$LINK: INCHIKEY XNSGCNYTNLWRKM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000074; Organic compounds; Organoheterocyclic compounds; Diazines; Pyridazines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017702.txt b/BAFG/MSBNK-BAFG-CSL23111017702.txt index 8731ed18ba4..48a3cc34cb6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017702.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017702.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C(=O)C(=C(C=N1)N)Cl CH$IUPAC: InChI=1S/C5H6ClN3O/c1-9-5(10)4(6)3(7)2-8-9/h2H,7H2,1H3 CH$LINK: CAS 17254-80-7 CH$LINK: INCHIKEY XNSGCNYTNLWRKM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000074; Organic compounds; Organoheterocyclic compounds; Diazines; Pyridazines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017703.txt b/BAFG/MSBNK-BAFG-CSL23111017703.txt index 4aaa240de0c..f73a88f198d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017703.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017703.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C(=O)C(=C(C=N1)N)Cl CH$IUPAC: InChI=1S/C5H6ClN3O/c1-9-5(10)4(6)3(7)2-8-9/h2H,7H2,1H3 CH$LINK: CAS 17254-80-7 CH$LINK: INCHIKEY XNSGCNYTNLWRKM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000074; Organic compounds; Organoheterocyclic compounds; Diazines; Pyridazines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017704.txt b/BAFG/MSBNK-BAFG-CSL23111017704.txt index f67499558b5..e3097be1af7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017704.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017704.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C(=O)C(=C(C=N1)N)Cl CH$IUPAC: InChI=1S/C5H6ClN3O/c1-9-5(10)4(6)3(7)2-8-9/h2H,7H2,1H3 CH$LINK: CAS 17254-80-7 CH$LINK: INCHIKEY XNSGCNYTNLWRKM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000074; Organic compounds; Organoheterocyclic compounds; Diazines; Pyridazines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017705.txt b/BAFG/MSBNK-BAFG-CSL23111017705.txt index 76bb287e3c2..1e54292e8ee 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017705.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017705.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C(=O)C(=C(C=N1)N)Cl CH$IUPAC: InChI=1S/C5H6ClN3O/c1-9-5(10)4(6)3(7)2-8-9/h2H,7H2,1H3 CH$LINK: CAS 17254-80-7 CH$LINK: INCHIKEY XNSGCNYTNLWRKM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000074; Organic compounds; Organoheterocyclic compounds; Diazines; Pyridazines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017706.txt b/BAFG/MSBNK-BAFG-CSL23111017706.txt index 5489203eeaf..3ae189bc046 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017706.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017706.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(=CC(=C1O)[N+](=O)[O-])[N+](=O)[O-] CH$IUPAC: InChI=1S/C7H6N2O5/c1-4-2-5(8(11)12)3-6(7(4)10)9(13)14/h2-3,10H,1H3 CH$LINK: CAS 534-52-1 CH$LINK: INCHIKEY ZXVONLUNISGICL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000141; Organic compounds; Benzenoids; Phenols; Nitrophenols AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017707.txt b/BAFG/MSBNK-BAFG-CSL23111017707.txt index 15fbccf3f06..b2748a333c0 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017707.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017707.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(=CC(=C1O)[N+](=O)[O-])[N+](=O)[O-] CH$IUPAC: InChI=1S/C7H6N2O5/c1-4-2-5(8(11)12)3-6(7(4)10)9(13)14/h2-3,10H,1H3 CH$LINK: CAS 534-52-1 CH$LINK: INCHIKEY ZXVONLUNISGICL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000141; Organic compounds; Benzenoids; Phenols; Nitrophenols AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017708.txt b/BAFG/MSBNK-BAFG-CSL23111017708.txt index 82806d8f044..d17d9257d1c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017708.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017708.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(=CC(=C1O)[N+](=O)[O-])[N+](=O)[O-] CH$IUPAC: InChI=1S/C7H6N2O5/c1-4-2-5(8(11)12)3-6(7(4)10)9(13)14/h2-3,10H,1H3 CH$LINK: CAS 534-52-1 CH$LINK: INCHIKEY ZXVONLUNISGICL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000141; Organic compounds; Benzenoids; Phenols; Nitrophenols AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017709.txt b/BAFG/MSBNK-BAFG-CSL23111017709.txt index d7b0d653e5e..5e2b401fef5 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017709.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017709.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(=CC(=C1O)[N+](=O)[O-])[N+](=O)[O-] CH$IUPAC: InChI=1S/C7H6N2O5/c1-4-2-5(8(11)12)3-6(7(4)10)9(13)14/h2-3,10H,1H3 CH$LINK: CAS 534-52-1 CH$LINK: INCHIKEY ZXVONLUNISGICL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000141; Organic compounds; Benzenoids; Phenols; Nitrophenols AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017710.txt b/BAFG/MSBNK-BAFG-CSL23111017710.txt index aab1b4249ad..a2c29ef8c16 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017710.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017710.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(=CC(=C1O)[N+](=O)[O-])[N+](=O)[O-] CH$IUPAC: InChI=1S/C7H6N2O5/c1-4-2-5(8(11)12)3-6(7(4)10)9(13)14/h2-3,10H,1H3 CH$LINK: CAS 534-52-1 CH$LINK: INCHIKEY ZXVONLUNISGICL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000141; Organic compounds; Benzenoids; Phenols; Nitrophenols AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017711.txt b/BAFG/MSBNK-BAFG-CSL23111017711.txt index 733de65797c..182fd3a7324 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017711.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017711.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(=CC(=C1O)[N+](=O)[O-])[N+](=O)[O-] CH$IUPAC: InChI=1S/C7H6N2O5/c1-4-2-5(8(11)12)3-6(7(4)10)9(13)14/h2-3,10H,1H3 CH$LINK: CAS 534-52-1 CH$LINK: INCHIKEY ZXVONLUNISGICL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000141; Organic compounds; Benzenoids; Phenols; Nitrophenols AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017712.txt b/BAFG/MSBNK-BAFG-CSL23111017712.txt index 04d4b801eac..850ef6898e6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017712.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017712.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(=CC(=C1O)[N+](=O)[O-])[N+](=O)[O-] CH$IUPAC: InChI=1S/C7H6N2O5/c1-4-2-5(8(11)12)3-6(7(4)10)9(13)14/h2-3,10H,1H3 CH$LINK: CAS 534-52-1 CH$LINK: INCHIKEY ZXVONLUNISGICL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000141; Organic compounds; Benzenoids; Phenols; Nitrophenols AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017713.txt b/BAFG/MSBNK-BAFG-CSL23111017713.txt index a68efccaa5c..07a81f50849 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017713.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017713.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(=CC(=C1O)[N+](=O)[O-])[N+](=O)[O-] CH$IUPAC: InChI=1S/C7H6N2O5/c1-4-2-5(8(11)12)3-6(7(4)10)9(13)14/h2-3,10H,1H3 CH$LINK: CAS 534-52-1 CH$LINK: INCHIKEY ZXVONLUNISGICL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000141; Organic compounds; Benzenoids; Phenols; Nitrophenols AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017714.txt b/BAFG/MSBNK-BAFG-CSL23111017714.txt index b132d658575..71ef513ea6a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017714.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017714.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(=CC(=C1O)[N+](=O)[O-])[N+](=O)[O-] CH$IUPAC: InChI=1S/C7H6N2O5/c1-4-2-5(8(11)12)3-6(7(4)10)9(13)14/h2-3,10H,1H3 CH$LINK: CAS 534-52-1 CH$LINK: INCHIKEY ZXVONLUNISGICL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000141; Organic compounds; Benzenoids; Phenols; Nitrophenols AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017715.txt b/BAFG/MSBNK-BAFG-CSL23111017715.txt index 837e143af85..fe7d15c8079 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017715.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017715.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(=CC(=C1O)[N+](=O)[O-])[N+](=O)[O-] CH$IUPAC: InChI=1S/C7H6N2O5/c1-4-2-5(8(11)12)3-6(7(4)10)9(13)14/h2-3,10H,1H3 CH$LINK: CAS 534-52-1 CH$LINK: INCHIKEY ZXVONLUNISGICL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000141; Organic compounds; Benzenoids; Phenols; Nitrophenols AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017716.txt b/BAFG/MSBNK-BAFG-CSL23111017716.txt index 618b8ab894d..47ca46c986f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017716.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017716.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(=CC(=C1O)[N+](=O)[O-])[N+](=O)[O-] CH$IUPAC: InChI=1S/C7H6N2O5/c1-4-2-5(8(11)12)3-6(7(4)10)9(13)14/h2-3,10H,1H3 CH$LINK: CAS 534-52-1 CH$LINK: INCHIKEY ZXVONLUNISGICL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000141; Organic compounds; Benzenoids; Phenols; Nitrophenols AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017717.txt b/BAFG/MSBNK-BAFG-CSL23111017717.txt index 97ea4648756..484ce790fbb 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017717.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017717.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(=CC(=C1O)[N+](=O)[O-])[N+](=O)[O-] CH$IUPAC: InChI=1S/C7H6N2O5/c1-4-2-5(8(11)12)3-6(7(4)10)9(13)14/h2-3,10H,1H3 CH$LINK: CAS 534-52-1 CH$LINK: INCHIKEY ZXVONLUNISGICL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000141; Organic compounds; Benzenoids; Phenols; Nitrophenols AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017718.txt b/BAFG/MSBNK-BAFG-CSL23111017718.txt index 5274615a95a..db67852d8e2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017718.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017718.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(=CC(=C1O)[N+](=O)[O-])[N+](=O)[O-] CH$IUPAC: InChI=1S/C7H6N2O5/c1-4-2-5(8(11)12)3-6(7(4)10)9(13)14/h2-3,10H,1H3 CH$LINK: CAS 534-52-1 CH$LINK: INCHIKEY ZXVONLUNISGICL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000141; Organic compounds; Benzenoids; Phenols; Nitrophenols AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017719.txt b/BAFG/MSBNK-BAFG-CSL23111017719.txt index 8acbbfe40cd..2f6ce756aaf 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017719.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017719.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(=CC(=C1O)[N+](=O)[O-])[N+](=O)[O-] CH$IUPAC: InChI=1S/C7H6N2O5/c1-4-2-5(8(11)12)3-6(7(4)10)9(13)14/h2-3,10H,1H3 CH$LINK: CAS 534-52-1 CH$LINK: INCHIKEY ZXVONLUNISGICL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000141; Organic compounds; Benzenoids; Phenols; Nitrophenols AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017720.txt b/BAFG/MSBNK-BAFG-CSL23111017720.txt index 8ed431e2c2a..006c1986c8f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017720.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017720.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(=CC(=C1O)[N+](=O)[O-])[N+](=O)[O-] CH$IUPAC: InChI=1S/C7H6N2O5/c1-4-2-5(8(11)12)3-6(7(4)10)9(13)14/h2-3,10H,1H3 CH$LINK: CAS 534-52-1 CH$LINK: INCHIKEY ZXVONLUNISGICL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000141; Organic compounds; Benzenoids; Phenols; Nitrophenols AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017721.txt b/BAFG/MSBNK-BAFG-CSL23111017721.txt index d93995f00f7..6a9aa53ef08 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017721.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017721.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(=CC(=C1O)[N+](=O)[O-])[N+](=O)[O-] CH$IUPAC: InChI=1S/C7H6N2O5/c1-4-2-5(8(11)12)3-6(7(4)10)9(13)14/h2-3,10H,1H3 CH$LINK: CAS 534-52-1 CH$LINK: INCHIKEY ZXVONLUNISGICL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000141; Organic compounds; Benzenoids; Phenols; Nitrophenols AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017722.txt b/BAFG/MSBNK-BAFG-CSL23111017722.txt index 76f8ac09a17..647d406bd51 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017722.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017722.txt @@ -15,6 +15,7 @@ CH$SMILES: CCS(=O)(=O)CCSP(=O)(OC)OC CH$IUPAC: InChI=1S/C6H15O5PS2/c1-4-14(8,9)6-5-13-12(7,10-2)11-3/h4-6H2,1-3H3 CH$LINK: CAS 17040-19-6 CH$LINK: INCHIKEY PZIRJMYRYORVIT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000505; Organic compounds; Organosulfur compounds; Sulfonyls; Sulfones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017723.txt b/BAFG/MSBNK-BAFG-CSL23111017723.txt index 795f6479783..404a18c4a77 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017723.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017723.txt @@ -15,6 +15,7 @@ CH$SMILES: CCS(=O)(=O)CCSP(=O)(OC)OC CH$IUPAC: InChI=1S/C6H15O5PS2/c1-4-14(8,9)6-5-13-12(7,10-2)11-3/h4-6H2,1-3H3 CH$LINK: CAS 17040-19-6 CH$LINK: INCHIKEY PZIRJMYRYORVIT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000505; Organic compounds; Organosulfur compounds; Sulfonyls; Sulfones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017724.txt b/BAFG/MSBNK-BAFG-CSL23111017724.txt index 537932f4bbf..f01e49159d1 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017724.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017724.txt @@ -15,6 +15,7 @@ CH$SMILES: CCS(=O)(=O)CCSP(=O)(OC)OC CH$IUPAC: InChI=1S/C6H15O5PS2/c1-4-14(8,9)6-5-13-12(7,10-2)11-3/h4-6H2,1-3H3 CH$LINK: CAS 17040-19-6 CH$LINK: INCHIKEY PZIRJMYRYORVIT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000505; Organic compounds; Organosulfur compounds; Sulfonyls; Sulfones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017725.txt b/BAFG/MSBNK-BAFG-CSL23111017725.txt index ee869bc6608..abb508748ef 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017725.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017725.txt @@ -15,6 +15,7 @@ CH$SMILES: CCS(=O)(=O)CCSP(=O)(OC)OC CH$IUPAC: InChI=1S/C6H15O5PS2/c1-4-14(8,9)6-5-13-12(7,10-2)11-3/h4-6H2,1-3H3 CH$LINK: CAS 17040-19-6 CH$LINK: INCHIKEY PZIRJMYRYORVIT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000505; Organic compounds; Organosulfur compounds; Sulfonyls; Sulfones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017726.txt b/BAFG/MSBNK-BAFG-CSL23111017726.txt index a50a4da8579..f4a7c60c18c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017726.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017726.txt @@ -15,6 +15,7 @@ CH$SMILES: CCS(=O)(=O)CCSP(=O)(OC)OC CH$IUPAC: InChI=1S/C6H15O5PS2/c1-4-14(8,9)6-5-13-12(7,10-2)11-3/h4-6H2,1-3H3 CH$LINK: CAS 17040-19-6 CH$LINK: INCHIKEY PZIRJMYRYORVIT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000505; Organic compounds; Organosulfur compounds; Sulfonyls; Sulfones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017727.txt b/BAFG/MSBNK-BAFG-CSL23111017727.txt index 4d731e1af78..8fb225ed42a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017727.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017727.txt @@ -15,6 +15,7 @@ CH$SMILES: CCS(=O)(=O)CCSP(=O)(OC)OC CH$IUPAC: InChI=1S/C6H15O5PS2/c1-4-14(8,9)6-5-13-12(7,10-2)11-3/h4-6H2,1-3H3 CH$LINK: CAS 17040-19-6 CH$LINK: INCHIKEY PZIRJMYRYORVIT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000505; Organic compounds; Organosulfur compounds; Sulfonyls; Sulfones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017728.txt b/BAFG/MSBNK-BAFG-CSL23111017728.txt index f6ddb23f681..3764ec40036 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017728.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017728.txt @@ -15,6 +15,7 @@ CH$SMILES: CCS(=O)(=O)CCSP(=O)(OC)OC CH$IUPAC: InChI=1S/C6H15O5PS2/c1-4-14(8,9)6-5-13-12(7,10-2)11-3/h4-6H2,1-3H3 CH$LINK: CAS 17040-19-6 CH$LINK: INCHIKEY PZIRJMYRYORVIT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000505; Organic compounds; Organosulfur compounds; Sulfonyls; Sulfones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017729.txt b/BAFG/MSBNK-BAFG-CSL23111017729.txt index 04133a53c67..b442e23d1fb 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017729.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017729.txt @@ -15,6 +15,7 @@ CH$SMILES: CCS(=O)(=O)CCSP(=O)(OC)OC CH$IUPAC: InChI=1S/C6H15O5PS2/c1-4-14(8,9)6-5-13-12(7,10-2)11-3/h4-6H2,1-3H3 CH$LINK: CAS 17040-19-6 CH$LINK: INCHIKEY PZIRJMYRYORVIT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000505; Organic compounds; Organosulfur compounds; Sulfonyls; Sulfones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017730.txt b/BAFG/MSBNK-BAFG-CSL23111017730.txt index a366f068d7f..889e28ef2c8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017730.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017730.txt @@ -15,6 +15,7 @@ CH$SMILES: CCS(=O)(=O)CCSP(=O)(OC)OC CH$IUPAC: InChI=1S/C6H15O5PS2/c1-4-14(8,9)6-5-13-12(7,10-2)11-3/h4-6H2,1-3H3 CH$LINK: CAS 17040-19-6 CH$LINK: INCHIKEY PZIRJMYRYORVIT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000505; Organic compounds; Organosulfur compounds; Sulfonyls; Sulfones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017731.txt b/BAFG/MSBNK-BAFG-CSL23111017731.txt index 44706bc6e36..382e922ca78 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017731.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017731.txt @@ -15,6 +15,7 @@ CH$SMILES: CCS(=O)(=O)CCSP(=O)(OC)OC CH$IUPAC: InChI=1S/C6H15O5PS2/c1-4-14(8,9)6-5-13-12(7,10-2)11-3/h4-6H2,1-3H3 CH$LINK: CAS 17040-19-6 CH$LINK: INCHIKEY PZIRJMYRYORVIT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000505; Organic compounds; Organosulfur compounds; Sulfonyls; Sulfones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017732.txt b/BAFG/MSBNK-BAFG-CSL23111017732.txt index ff7e3bc3ca7..ef709cba13c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017732.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017732.txt @@ -15,6 +15,7 @@ CH$SMILES: CCS(=O)(=O)CCSP(=O)(OC)OC CH$IUPAC: InChI=1S/C6H15O5PS2/c1-4-14(8,9)6-5-13-12(7,10-2)11-3/h4-6H2,1-3H3 CH$LINK: CAS 17040-19-6 CH$LINK: INCHIKEY PZIRJMYRYORVIT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000505; Organic compounds; Organosulfur compounds; Sulfonyls; Sulfones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017733.txt b/BAFG/MSBNK-BAFG-CSL23111017733.txt index 74fd882d4b3..4a9c43df280 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017733.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017733.txt @@ -15,6 +15,7 @@ CH$SMILES: CCS(=O)(=O)CCSP(=O)(OC)OC CH$IUPAC: InChI=1S/C6H15O5PS2/c1-4-14(8,9)6-5-13-12(7,10-2)11-3/h4-6H2,1-3H3 CH$LINK: CAS 17040-19-6 CH$LINK: INCHIKEY PZIRJMYRYORVIT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000505; Organic compounds; Organosulfur compounds; Sulfonyls; Sulfones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017734.txt b/BAFG/MSBNK-BAFG-CSL23111017734.txt index 976777303c9..0b45f60cbdd 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017734.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017734.txt @@ -15,6 +15,7 @@ CH$SMILES: CCS(=O)(=O)CCSP(=O)(OC)OC CH$IUPAC: InChI=1S/C6H15O5PS2/c1-4-14(8,9)6-5-13-12(7,10-2)11-3/h4-6H2,1-3H3 CH$LINK: CAS 17040-19-6 CH$LINK: INCHIKEY PZIRJMYRYORVIT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000505; Organic compounds; Organosulfur compounds; Sulfonyls; Sulfones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017735.txt b/BAFG/MSBNK-BAFG-CSL23111017735.txt index 059e24cd905..b654c96525b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017735.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017735.txt @@ -15,6 +15,7 @@ CH$SMILES: CCS(=O)(=O)CCSP(=O)(OC)OC CH$IUPAC: InChI=1S/C6H15O5PS2/c1-4-14(8,9)6-5-13-12(7,10-2)11-3/h4-6H2,1-3H3 CH$LINK: CAS 17040-19-6 CH$LINK: INCHIKEY PZIRJMYRYORVIT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000505; Organic compounds; Organosulfur compounds; Sulfonyls; Sulfones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017736.txt b/BAFG/MSBNK-BAFG-CSL23111017736.txt index c1449b77235..7bac74df309 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017736.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017736.txt @@ -15,6 +15,7 @@ CH$SMILES: CCS(=O)(=O)CCSP(=O)(OC)OC CH$IUPAC: InChI=1S/C6H15O5PS2/c1-4-14(8,9)6-5-13-12(7,10-2)11-3/h4-6H2,1-3H3 CH$LINK: CAS 17040-19-6 CH$LINK: INCHIKEY PZIRJMYRYORVIT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000505; Organic compounds; Organosulfur compounds; Sulfonyls; Sulfones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017737.txt b/BAFG/MSBNK-BAFG-CSL23111017737.txt index 19f8691a7c1..1c6a7b37d34 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017737.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017737.txt @@ -15,6 +15,7 @@ CH$SMILES: CCS(=O)(=O)CCSP(=O)(OC)OC CH$IUPAC: InChI=1S/C6H15O5PS2/c1-4-14(8,9)6-5-13-12(7,10-2)11-3/h4-6H2,1-3H3 CH$LINK: CAS 17040-19-6 CH$LINK: INCHIKEY PZIRJMYRYORVIT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000505; Organic compounds; Organosulfur compounds; Sulfonyls; Sulfones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017738.txt b/BAFG/MSBNK-BAFG-CSL23111017738.txt index 4dcf5ec2d22..e94decebdab 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017738.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017738.txt @@ -15,6 +15,7 @@ CH$SMILES: COC=C(C1=CC=CC=C1OC2=NC=NC(=C2)OC3=CC=CC=C3C#N)C(=O)OC CH$IUPAC: InChI=1S/C22H17N3O5/c1-27-13-17(22(26)28-2)16-8-4-6-10-19(16)30-21-11-20(24-14-25-21)29-18-9-5-3-7-15(18)12-23/h3-11,13-14H,1-2H3 CH$LINK: CAS 131860-33-8 CH$LINK: INCHIKEY WFDXOXNFNRHQEC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004203; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenyl-beta-methoxyacrylates AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017739.txt b/BAFG/MSBNK-BAFG-CSL23111017739.txt index bb944e1a1fe..8a3c7cd0bf3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017739.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017739.txt @@ -15,6 +15,7 @@ CH$SMILES: COC=C(C1=CC=CC=C1OC2=NC=NC(=C2)OC3=CC=CC=C3C#N)C(=O)OC CH$IUPAC: InChI=1S/C22H17N3O5/c1-27-13-17(22(26)28-2)16-8-4-6-10-19(16)30-21-11-20(24-14-25-21)29-18-9-5-3-7-15(18)12-23/h3-11,13-14H,1-2H3 CH$LINK: CAS 131860-33-8 CH$LINK: INCHIKEY WFDXOXNFNRHQEC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004203; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenyl-beta-methoxyacrylates AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017740.txt b/BAFG/MSBNK-BAFG-CSL23111017740.txt index 4acd92d8cfa..e87c0b0aaa3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017740.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017740.txt @@ -15,6 +15,7 @@ CH$SMILES: COC=C(C1=CC=CC=C1OC2=NC=NC(=C2)OC3=CC=CC=C3C#N)C(=O)OC CH$IUPAC: InChI=1S/C22H17N3O5/c1-27-13-17(22(26)28-2)16-8-4-6-10-19(16)30-21-11-20(24-14-25-21)29-18-9-5-3-7-15(18)12-23/h3-11,13-14H,1-2H3 CH$LINK: CAS 131860-33-8 CH$LINK: INCHIKEY WFDXOXNFNRHQEC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004203; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenyl-beta-methoxyacrylates AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017741.txt b/BAFG/MSBNK-BAFG-CSL23111017741.txt index 65a89fa6294..c968f4fd661 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017741.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017741.txt @@ -15,6 +15,7 @@ CH$SMILES: COC=C(C1=CC=CC=C1OC2=NC=NC(=C2)OC3=CC=CC=C3C#N)C(=O)OC CH$IUPAC: InChI=1S/C22H17N3O5/c1-27-13-17(22(26)28-2)16-8-4-6-10-19(16)30-21-11-20(24-14-25-21)29-18-9-5-3-7-15(18)12-23/h3-11,13-14H,1-2H3 CH$LINK: CAS 131860-33-8 CH$LINK: INCHIKEY WFDXOXNFNRHQEC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004203; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenyl-beta-methoxyacrylates AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017742.txt b/BAFG/MSBNK-BAFG-CSL23111017742.txt index 0fb3e4dc6e8..ad2dcc9547b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017742.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017742.txt @@ -15,6 +15,7 @@ CH$SMILES: COC=C(C1=CC=CC=C1OC2=NC=NC(=C2)OC3=CC=CC=C3C#N)C(=O)OC CH$IUPAC: InChI=1S/C22H17N3O5/c1-27-13-17(22(26)28-2)16-8-4-6-10-19(16)30-21-11-20(24-14-25-21)29-18-9-5-3-7-15(18)12-23/h3-11,13-14H,1-2H3 CH$LINK: CAS 131860-33-8 CH$LINK: INCHIKEY WFDXOXNFNRHQEC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004203; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenyl-beta-methoxyacrylates AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017743.txt b/BAFG/MSBNK-BAFG-CSL23111017743.txt index 7b6708e78ac..2b11bb76063 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017743.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017743.txt @@ -15,6 +15,7 @@ CH$SMILES: COC=C(C1=CC=CC=C1OC2=NC=NC(=C2)OC3=CC=CC=C3C#N)C(=O)OC CH$IUPAC: InChI=1S/C22H17N3O5/c1-27-13-17(22(26)28-2)16-8-4-6-10-19(16)30-21-11-20(24-14-25-21)29-18-9-5-3-7-15(18)12-23/h3-11,13-14H,1-2H3 CH$LINK: CAS 131860-33-8 CH$LINK: INCHIKEY WFDXOXNFNRHQEC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004203; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenyl-beta-methoxyacrylates AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017744.txt b/BAFG/MSBNK-BAFG-CSL23111017744.txt index d86624eb93a..bbeab9490ea 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017744.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017744.txt @@ -15,6 +15,7 @@ CH$SMILES: COC=C(C1=CC=CC=C1OC2=NC=NC(=C2)OC3=CC=CC=C3C#N)C(=O)OC CH$IUPAC: InChI=1S/C22H17N3O5/c1-27-13-17(22(26)28-2)16-8-4-6-10-19(16)30-21-11-20(24-14-25-21)29-18-9-5-3-7-15(18)12-23/h3-11,13-14H,1-2H3 CH$LINK: CAS 131860-33-8 CH$LINK: INCHIKEY WFDXOXNFNRHQEC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004203; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenyl-beta-methoxyacrylates AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017745.txt b/BAFG/MSBNK-BAFG-CSL23111017745.txt index 5b109d7c77d..389940917bc 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017745.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017745.txt @@ -15,6 +15,7 @@ CH$SMILES: COC=C(C1=CC=CC=C1OC2=NC=NC(=C2)OC3=CC=CC=C3C#N)C(=O)OC CH$IUPAC: InChI=1S/C22H17N3O5/c1-27-13-17(22(26)28-2)16-8-4-6-10-19(16)30-21-11-20(24-14-25-21)29-18-9-5-3-7-15(18)12-23/h3-11,13-14H,1-2H3 CH$LINK: CAS 131860-33-8 CH$LINK: INCHIKEY WFDXOXNFNRHQEC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004203; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenyl-beta-methoxyacrylates AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017746.txt b/BAFG/MSBNK-BAFG-CSL23111017746.txt index 613f74aded8..87402fd5dbb 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017746.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017746.txt @@ -15,6 +15,7 @@ CH$SMILES: COC=C(C1=CC=CC=C1OC2=NC=NC(=C2)OC3=CC=CC=C3C#N)C(=O)OC CH$IUPAC: InChI=1S/C22H17N3O5/c1-27-13-17(22(26)28-2)16-8-4-6-10-19(16)30-21-11-20(24-14-25-21)29-18-9-5-3-7-15(18)12-23/h3-11,13-14H,1-2H3 CH$LINK: CAS 131860-33-8 CH$LINK: INCHIKEY WFDXOXNFNRHQEC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004203; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenyl-beta-methoxyacrylates AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017747.txt b/BAFG/MSBNK-BAFG-CSL23111017747.txt index 72616c0d8ab..cfaa4acd221 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017747.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017747.txt @@ -15,6 +15,7 @@ CH$SMILES: COC=C(C1=CC=CC=C1OC2=NC=NC(=C2)OC3=CC=CC=C3C#N)C(=O)OC CH$IUPAC: InChI=1S/C22H17N3O5/c1-27-13-17(22(26)28-2)16-8-4-6-10-19(16)30-21-11-20(24-14-25-21)29-18-9-5-3-7-15(18)12-23/h3-11,13-14H,1-2H3 CH$LINK: CAS 131860-33-8 CH$LINK: INCHIKEY WFDXOXNFNRHQEC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004203; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenyl-beta-methoxyacrylates AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017748.txt b/BAFG/MSBNK-BAFG-CSL23111017748.txt index 0bcec377a34..4ec586ab449 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017748.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017748.txt @@ -15,6 +15,7 @@ CH$SMILES: COC=C(C1=CC=CC=C1OC2=NC=NC(=C2)OC3=CC=CC=C3C#N)C(=O)OC CH$IUPAC: InChI=1S/C22H17N3O5/c1-27-13-17(22(26)28-2)16-8-4-6-10-19(16)30-21-11-20(24-14-25-21)29-18-9-5-3-7-15(18)12-23/h3-11,13-14H,1-2H3 CH$LINK: CAS 131860-33-8 CH$LINK: INCHIKEY WFDXOXNFNRHQEC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004203; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenyl-beta-methoxyacrylates AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017749.txt b/BAFG/MSBNK-BAFG-CSL23111017749.txt index 19b08a2fe1e..7208ee990c0 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017749.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017749.txt @@ -15,6 +15,7 @@ CH$SMILES: COC=C(C1=CC=CC=C1OC2=NC=NC(=C2)OC3=CC=CC=C3C#N)C(=O)OC CH$IUPAC: InChI=1S/C22H17N3O5/c1-27-13-17(22(26)28-2)16-8-4-6-10-19(16)30-21-11-20(24-14-25-21)29-18-9-5-3-7-15(18)12-23/h3-11,13-14H,1-2H3 CH$LINK: CAS 131860-33-8 CH$LINK: INCHIKEY WFDXOXNFNRHQEC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004203; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenyl-beta-methoxyacrylates AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017750.txt b/BAFG/MSBNK-BAFG-CSL23111017750.txt index 807a5a3be61..5ea707eddc9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017750.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017750.txt @@ -15,6 +15,7 @@ CH$SMILES: COC=C(C1=CC=CC=C1OC2=NC=NC(=C2)OC3=CC=CC=C3C#N)C(=O)OC CH$IUPAC: InChI=1S/C22H17N3O5/c1-27-13-17(22(26)28-2)16-8-4-6-10-19(16)30-21-11-20(24-14-25-21)29-18-9-5-3-7-15(18)12-23/h3-11,13-14H,1-2H3 CH$LINK: CAS 131860-33-8 CH$LINK: INCHIKEY WFDXOXNFNRHQEC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004203; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenyl-beta-methoxyacrylates AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017751.txt b/BAFG/MSBNK-BAFG-CSL23111017751.txt index cb60207c661..5bd54afc62e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017751.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017751.txt @@ -15,6 +15,7 @@ CH$SMILES: COC=C(C1=CC=CC=C1OC2=NC=NC(=C2)OC3=CC=CC=C3C#N)C(=O)OC CH$IUPAC: InChI=1S/C22H17N3O5/c1-27-13-17(22(26)28-2)16-8-4-6-10-19(16)30-21-11-20(24-14-25-21)29-18-9-5-3-7-15(18)12-23/h3-11,13-14H,1-2H3 CH$LINK: CAS 131860-33-8 CH$LINK: INCHIKEY WFDXOXNFNRHQEC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004203; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenyl-beta-methoxyacrylates AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017752.txt b/BAFG/MSBNK-BAFG-CSL23111017752.txt index e752088e02b..4d9f631fb26 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017752.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017752.txt @@ -15,6 +15,7 @@ CH$SMILES: COC=C(C1=CC=CC=C1OC2=NC=NC(=C2)OC3=CC=CC=C3C#N)C(=O)OC CH$IUPAC: InChI=1S/C22H17N3O5/c1-27-13-17(22(26)28-2)16-8-4-6-10-19(16)30-21-11-20(24-14-25-21)29-18-9-5-3-7-15(18)12-23/h3-11,13-14H,1-2H3 CH$LINK: CAS 131860-33-8 CH$LINK: INCHIKEY WFDXOXNFNRHQEC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004203; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenyl-beta-methoxyacrylates AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017753.txt b/BAFG/MSBNK-BAFG-CSL23111017753.txt index e664ba61cf8..cd3021ee994 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017753.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017753.txt @@ -15,6 +15,7 @@ CH$SMILES: COC=C(C1=CC=CC=C1OC2=NC=NC(=C2)OC3=CC=CC=C3C#N)C(=O)OC CH$IUPAC: InChI=1S/C22H17N3O5/c1-27-13-17(22(26)28-2)16-8-4-6-10-19(16)30-21-11-20(24-14-25-21)29-18-9-5-3-7-15(18)12-23/h3-11,13-14H,1-2H3 CH$LINK: CAS 131860-33-8 CH$LINK: INCHIKEY WFDXOXNFNRHQEC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004203; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenyl-beta-methoxyacrylates AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017754.txt b/BAFG/MSBNK-BAFG-CSL23111017754.txt index 570959a78f9..b04c856c4d8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017754.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017754.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CCC(C1)N(CC2=CC=C(C=C2)Cl)C(=O)NC3=CC=CC=C3 CH$IUPAC: InChI=1S/C19H21ClN2O/c20-16-12-10-15(11-13-16)14-22(18-8-4-5-9-18)19(23)21-17-6-2-1-3-7-17/h1-3,6-7,10-13,18H,4-5,8-9,14H2,(H,21,23) CH$LINK: CAS 66063-05-6 CH$LINK: INCHIKEY OGYFATSSENRIKG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017755.txt b/BAFG/MSBNK-BAFG-CSL23111017755.txt index 67df7391710..6446891ebac 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017755.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017755.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CCC(C1)N(CC2=CC=C(C=C2)Cl)C(=O)NC3=CC=CC=C3 CH$IUPAC: InChI=1S/C19H21ClN2O/c20-16-12-10-15(11-13-16)14-22(18-8-4-5-9-18)19(23)21-17-6-2-1-3-7-17/h1-3,6-7,10-13,18H,4-5,8-9,14H2,(H,21,23) CH$LINK: CAS 66063-05-6 CH$LINK: INCHIKEY OGYFATSSENRIKG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017756.txt b/BAFG/MSBNK-BAFG-CSL23111017756.txt index e11a8023296..11799c3b4c9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017756.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017756.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CCC(C1)N(CC2=CC=C(C=C2)Cl)C(=O)NC3=CC=CC=C3 CH$IUPAC: InChI=1S/C19H21ClN2O/c20-16-12-10-15(11-13-16)14-22(18-8-4-5-9-18)19(23)21-17-6-2-1-3-7-17/h1-3,6-7,10-13,18H,4-5,8-9,14H2,(H,21,23) CH$LINK: CAS 66063-05-6 CH$LINK: INCHIKEY OGYFATSSENRIKG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017757.txt b/BAFG/MSBNK-BAFG-CSL23111017757.txt index 3e7f8455467..bad37a1c9d7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017757.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017757.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CCC(C1)N(CC2=CC=C(C=C2)Cl)C(=O)NC3=CC=CC=C3 CH$IUPAC: InChI=1S/C19H21ClN2O/c20-16-12-10-15(11-13-16)14-22(18-8-4-5-9-18)19(23)21-17-6-2-1-3-7-17/h1-3,6-7,10-13,18H,4-5,8-9,14H2,(H,21,23) CH$LINK: CAS 66063-05-6 CH$LINK: INCHIKEY OGYFATSSENRIKG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017758.txt b/BAFG/MSBNK-BAFG-CSL23111017758.txt index daf90a94d1c..94614e28360 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017758.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017758.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CCC(C1)N(CC2=CC=C(C=C2)Cl)C(=O)NC3=CC=CC=C3 CH$IUPAC: InChI=1S/C19H21ClN2O/c20-16-12-10-15(11-13-16)14-22(18-8-4-5-9-18)19(23)21-17-6-2-1-3-7-17/h1-3,6-7,10-13,18H,4-5,8-9,14H2,(H,21,23) CH$LINK: CAS 66063-05-6 CH$LINK: INCHIKEY OGYFATSSENRIKG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017759.txt b/BAFG/MSBNK-BAFG-CSL23111017759.txt index 3ec936e31be..26a36121b53 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017759.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017759.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CCC(C1)N(CC2=CC=C(C=C2)Cl)C(=O)NC3=CC=CC=C3 CH$IUPAC: InChI=1S/C19H21ClN2O/c20-16-12-10-15(11-13-16)14-22(18-8-4-5-9-18)19(23)21-17-6-2-1-3-7-17/h1-3,6-7,10-13,18H,4-5,8-9,14H2,(H,21,23) CH$LINK: CAS 66063-05-6 CH$LINK: INCHIKEY OGYFATSSENRIKG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017760.txt b/BAFG/MSBNK-BAFG-CSL23111017760.txt index 289938085bd..96ad81d1166 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017760.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017760.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CCC(C1)N(CC2=CC=C(C=C2)Cl)C(=O)NC3=CC=CC=C3 CH$IUPAC: InChI=1S/C19H21ClN2O/c20-16-12-10-15(11-13-16)14-22(18-8-4-5-9-18)19(23)21-17-6-2-1-3-7-17/h1-3,6-7,10-13,18H,4-5,8-9,14H2,(H,21,23) CH$LINK: CAS 66063-05-6 CH$LINK: INCHIKEY OGYFATSSENRIKG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017761.txt b/BAFG/MSBNK-BAFG-CSL23111017761.txt index fe6c9ea9e02..725406dc201 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017761.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017761.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CCC(C1)N(CC2=CC=C(C=C2)Cl)C(=O)NC3=CC=CC=C3 CH$IUPAC: InChI=1S/C19H21ClN2O/c20-16-12-10-15(11-13-16)14-22(18-8-4-5-9-18)19(23)21-17-6-2-1-3-7-17/h1-3,6-7,10-13,18H,4-5,8-9,14H2,(H,21,23) CH$LINK: CAS 66063-05-6 CH$LINK: INCHIKEY OGYFATSSENRIKG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017762.txt b/BAFG/MSBNK-BAFG-CSL23111017762.txt index c2581bfe279..b53a4a0bf03 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017762.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017762.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CCC(C1)N(CC2=CC=C(C=C2)Cl)C(=O)NC3=CC=CC=C3 CH$IUPAC: InChI=1S/C19H21ClN2O/c20-16-12-10-15(11-13-16)14-22(18-8-4-5-9-18)19(23)21-17-6-2-1-3-7-17/h1-3,6-7,10-13,18H,4-5,8-9,14H2,(H,21,23) CH$LINK: CAS 66063-05-6 CH$LINK: INCHIKEY OGYFATSSENRIKG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017763.txt b/BAFG/MSBNK-BAFG-CSL23111017763.txt index 8dc96562878..536e101a22f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017763.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017763.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CCC(C1)N(CC2=CC=C(C=C2)Cl)C(=O)NC3=CC=CC=C3 CH$IUPAC: InChI=1S/C19H21ClN2O/c20-16-12-10-15(11-13-16)14-22(18-8-4-5-9-18)19(23)21-17-6-2-1-3-7-17/h1-3,6-7,10-13,18H,4-5,8-9,14H2,(H,21,23) CH$LINK: CAS 66063-05-6 CH$LINK: INCHIKEY OGYFATSSENRIKG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017764.txt b/BAFG/MSBNK-BAFG-CSL23111017764.txt index 44cdab3ba31..4c080c50b4f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017764.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017764.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CCC(C1)N(CC2=CC=C(C=C2)Cl)C(=O)NC3=CC=CC=C3 CH$IUPAC: InChI=1S/C19H21ClN2O/c20-16-12-10-15(11-13-16)14-22(18-8-4-5-9-18)19(23)21-17-6-2-1-3-7-17/h1-3,6-7,10-13,18H,4-5,8-9,14H2,(H,21,23) CH$LINK: CAS 66063-05-6 CH$LINK: INCHIKEY OGYFATSSENRIKG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017765.txt b/BAFG/MSBNK-BAFG-CSL23111017765.txt index f4cf12c117b..183ccd7517b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017765.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017765.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CCC(C1)N(CC2=CC=C(C=C2)Cl)C(=O)NC3=CC=CC=C3 CH$IUPAC: InChI=1S/C19H21ClN2O/c20-16-12-10-15(11-13-16)14-22(18-8-4-5-9-18)19(23)21-17-6-2-1-3-7-17/h1-3,6-7,10-13,18H,4-5,8-9,14H2,(H,21,23) CH$LINK: CAS 66063-05-6 CH$LINK: INCHIKEY OGYFATSSENRIKG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017766.txt b/BAFG/MSBNK-BAFG-CSL23111017766.txt index cb0e5adea48..3f346c5e0a6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017766.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017766.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CCC(C1)N(CC2=CC=C(C=C2)Cl)C(=O)NC3=CC=CC=C3 CH$IUPAC: InChI=1S/C19H21ClN2O/c20-16-12-10-15(11-13-16)14-22(18-8-4-5-9-18)19(23)21-17-6-2-1-3-7-17/h1-3,6-7,10-13,18H,4-5,8-9,14H2,(H,21,23) CH$LINK: CAS 66063-05-6 CH$LINK: INCHIKEY OGYFATSSENRIKG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017767.txt b/BAFG/MSBNK-BAFG-CSL23111017767.txt index 8881a66c5b1..fdfce217e94 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017767.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017767.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CCC(C1)N(CC2=CC=C(C=C2)Cl)C(=O)NC3=CC=CC=C3 CH$IUPAC: InChI=1S/C19H21ClN2O/c20-16-12-10-15(11-13-16)14-22(18-8-4-5-9-18)19(23)21-17-6-2-1-3-7-17/h1-3,6-7,10-13,18H,4-5,8-9,14H2,(H,21,23) CH$LINK: CAS 66063-05-6 CH$LINK: INCHIKEY OGYFATSSENRIKG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017768.txt b/BAFG/MSBNK-BAFG-CSL23111017768.txt index 81df98c9645..807d6798628 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017768.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017768.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CCC(C1)N(CC2=CC=C(C=C2)Cl)C(=O)NC3=CC=CC=C3 CH$IUPAC: InChI=1S/C19H21ClN2O/c20-16-12-10-15(11-13-16)14-22(18-8-4-5-9-18)19(23)21-17-6-2-1-3-7-17/h1-3,6-7,10-13,18H,4-5,8-9,14H2,(H,21,23) CH$LINK: CAS 66063-05-6 CH$LINK: INCHIKEY OGYFATSSENRIKG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017769.txt b/BAFG/MSBNK-BAFG-CSL23111017769.txt index f93f735dffd..7912539d27b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017769.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017769.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CCC(C1)N(CC2=CC=C(C=C2)Cl)C(=O)NC3=CC=CC=C3 CH$IUPAC: InChI=1S/C19H21ClN2O/c20-16-12-10-15(11-13-16)14-22(18-8-4-5-9-18)19(23)21-17-6-2-1-3-7-17/h1-3,6-7,10-13,18H,4-5,8-9,14H2,(H,21,23) CH$LINK: CAS 66063-05-6 CH$LINK: INCHIKEY OGYFATSSENRIKG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017770.txt b/BAFG/MSBNK-BAFG-CSL23111017770.txt index 065716c4647..bbce7ce862c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017770.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017770.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NC1=NC(=NC(=N1)NC)SC CH$IUPAC: InChI=1S/C8H15N5S/c1-5(2)10-7-11-6(9-3)12-8(13-7)14-4/h5H,1-4H3,(H2,9,10,11,12,13) CH$LINK: CAS 1014-69-3 CH$LINK: INCHIKEY HCRWJJJUKUVORR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004105; Organic compounds; Organoheterocyclic compounds; Triazines; 1,3,5-triazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017771.txt b/BAFG/MSBNK-BAFG-CSL23111017771.txt index 6c38e6fdd60..b0b044db7a8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017771.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017771.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NC1=NC(=NC(=N1)NC)SC CH$IUPAC: InChI=1S/C8H15N5S/c1-5(2)10-7-11-6(9-3)12-8(13-7)14-4/h5H,1-4H3,(H2,9,10,11,12,13) CH$LINK: CAS 1014-69-3 CH$LINK: INCHIKEY HCRWJJJUKUVORR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004105; Organic compounds; Organoheterocyclic compounds; Triazines; 1,3,5-triazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017772.txt b/BAFG/MSBNK-BAFG-CSL23111017772.txt index e5618122fa6..014aedd946b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017772.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017772.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NC1=NC(=NC(=N1)NC)SC CH$IUPAC: InChI=1S/C8H15N5S/c1-5(2)10-7-11-6(9-3)12-8(13-7)14-4/h5H,1-4H3,(H2,9,10,11,12,13) CH$LINK: CAS 1014-69-3 CH$LINK: INCHIKEY HCRWJJJUKUVORR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004105; Organic compounds; Organoheterocyclic compounds; Triazines; 1,3,5-triazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017773.txt b/BAFG/MSBNK-BAFG-CSL23111017773.txt index 20830556bb6..f40ce3e1d70 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017773.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017773.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NC1=NC(=NC(=N1)NC)SC CH$IUPAC: InChI=1S/C8H15N5S/c1-5(2)10-7-11-6(9-3)12-8(13-7)14-4/h5H,1-4H3,(H2,9,10,11,12,13) CH$LINK: CAS 1014-69-3 CH$LINK: INCHIKEY HCRWJJJUKUVORR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004105; Organic compounds; Organoheterocyclic compounds; Triazines; 1,3,5-triazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017774.txt b/BAFG/MSBNK-BAFG-CSL23111017774.txt index 130bcc9dc9c..9ae8f7b0045 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017774.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017774.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NC1=NC(=NC(=N1)NC)SC CH$IUPAC: InChI=1S/C8H15N5S/c1-5(2)10-7-11-6(9-3)12-8(13-7)14-4/h5H,1-4H3,(H2,9,10,11,12,13) CH$LINK: CAS 1014-69-3 CH$LINK: INCHIKEY HCRWJJJUKUVORR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004105; Organic compounds; Organoheterocyclic compounds; Triazines; 1,3,5-triazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017775.txt b/BAFG/MSBNK-BAFG-CSL23111017775.txt index cb6b27871a6..2891bac3dfe 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017775.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017775.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NC1=NC(=NC(=N1)NC)SC CH$IUPAC: InChI=1S/C8H15N5S/c1-5(2)10-7-11-6(9-3)12-8(13-7)14-4/h5H,1-4H3,(H2,9,10,11,12,13) CH$LINK: CAS 1014-69-3 CH$LINK: INCHIKEY HCRWJJJUKUVORR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004105; Organic compounds; Organoheterocyclic compounds; Triazines; 1,3,5-triazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017776.txt b/BAFG/MSBNK-BAFG-CSL23111017776.txt index 3d52b29143d..7181df952ad 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017776.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017776.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NC1=NC(=NC(=N1)NC)SC CH$IUPAC: InChI=1S/C8H15N5S/c1-5(2)10-7-11-6(9-3)12-8(13-7)14-4/h5H,1-4H3,(H2,9,10,11,12,13) CH$LINK: CAS 1014-69-3 CH$LINK: INCHIKEY HCRWJJJUKUVORR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004105; Organic compounds; Organoheterocyclic compounds; Triazines; 1,3,5-triazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017777.txt b/BAFG/MSBNK-BAFG-CSL23111017777.txt index 5156feb4757..39d14052bda 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017777.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017777.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NC1=NC(=NC(=N1)NC)SC CH$IUPAC: InChI=1S/C8H15N5S/c1-5(2)10-7-11-6(9-3)12-8(13-7)14-4/h5H,1-4H3,(H2,9,10,11,12,13) CH$LINK: CAS 1014-69-3 CH$LINK: INCHIKEY HCRWJJJUKUVORR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004105; Organic compounds; Organoheterocyclic compounds; Triazines; 1,3,5-triazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017778.txt b/BAFG/MSBNK-BAFG-CSL23111017778.txt index 3997e982b61..6a09988e3b8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017778.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017778.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NC1=NC(=NC(=N1)NC)SC CH$IUPAC: InChI=1S/C8H15N5S/c1-5(2)10-7-11-6(9-3)12-8(13-7)14-4/h5H,1-4H3,(H2,9,10,11,12,13) CH$LINK: CAS 1014-69-3 CH$LINK: INCHIKEY HCRWJJJUKUVORR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004105; Organic compounds; Organoheterocyclic compounds; Triazines; 1,3,5-triazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017779.txt b/BAFG/MSBNK-BAFG-CSL23111017779.txt index 0a66b6ebe24..71664a736ab 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017779.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017779.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NC1=NC(=NC(=N1)NC)SC CH$IUPAC: InChI=1S/C8H15N5S/c1-5(2)10-7-11-6(9-3)12-8(13-7)14-4/h5H,1-4H3,(H2,9,10,11,12,13) CH$LINK: CAS 1014-69-3 CH$LINK: INCHIKEY HCRWJJJUKUVORR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004105; Organic compounds; Organoheterocyclic compounds; Triazines; 1,3,5-triazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017780.txt b/BAFG/MSBNK-BAFG-CSL23111017780.txt index 7c4f697d1c1..1bb69926612 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017780.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017780.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NC1=NC(=NC(=N1)NC)SC CH$IUPAC: InChI=1S/C8H15N5S/c1-5(2)10-7-11-6(9-3)12-8(13-7)14-4/h5H,1-4H3,(H2,9,10,11,12,13) CH$LINK: CAS 1014-69-3 CH$LINK: INCHIKEY HCRWJJJUKUVORR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004105; Organic compounds; Organoheterocyclic compounds; Triazines; 1,3,5-triazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017781.txt b/BAFG/MSBNK-BAFG-CSL23111017781.txt index aee94e62698..32a9c862dbe 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017781.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017781.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NC1=NC(=NC(=N1)NC)SC CH$IUPAC: InChI=1S/C8H15N5S/c1-5(2)10-7-11-6(9-3)12-8(13-7)14-4/h5H,1-4H3,(H2,9,10,11,12,13) CH$LINK: CAS 1014-69-3 CH$LINK: INCHIKEY HCRWJJJUKUVORR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004105; Organic compounds; Organoheterocyclic compounds; Triazines; 1,3,5-triazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017782.txt b/BAFG/MSBNK-BAFG-CSL23111017782.txt index 308aa740dda..e7163582e8f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017782.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017782.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NC1=NC(=NC(=N1)NC)SC CH$IUPAC: InChI=1S/C8H15N5S/c1-5(2)10-7-11-6(9-3)12-8(13-7)14-4/h5H,1-4H3,(H2,9,10,11,12,13) CH$LINK: CAS 1014-69-3 CH$LINK: INCHIKEY HCRWJJJUKUVORR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004105; Organic compounds; Organoheterocyclic compounds; Triazines; 1,3,5-triazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017783.txt b/BAFG/MSBNK-BAFG-CSL23111017783.txt index 815f9b8cbc3..53c395edf55 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017783.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017783.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NC1=NC(=NC(=N1)NC)SC CH$IUPAC: InChI=1S/C8H15N5S/c1-5(2)10-7-11-6(9-3)12-8(13-7)14-4/h5H,1-4H3,(H2,9,10,11,12,13) CH$LINK: CAS 1014-69-3 CH$LINK: INCHIKEY HCRWJJJUKUVORR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004105; Organic compounds; Organoheterocyclic compounds; Triazines; 1,3,5-triazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017784.txt b/BAFG/MSBNK-BAFG-CSL23111017784.txt index 908530b0ff4..1b2cd2c54c8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017784.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017784.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NC1=NC(=NC(=N1)NC)SC CH$IUPAC: InChI=1S/C8H15N5S/c1-5(2)10-7-11-6(9-3)12-8(13-7)14-4/h5H,1-4H3,(H2,9,10,11,12,13) CH$LINK: CAS 1014-69-3 CH$LINK: INCHIKEY HCRWJJJUKUVORR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004105; Organic compounds; Organoheterocyclic compounds; Triazines; 1,3,5-triazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017785.txt b/BAFG/MSBNK-BAFG-CSL23111017785.txt index 1fc09563039..45882c9f7e5 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017785.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017785.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NC1=NC(=NC(=N1)NC)SC CH$IUPAC: InChI=1S/C8H15N5S/c1-5(2)10-7-11-6(9-3)12-8(13-7)14-4/h5H,1-4H3,(H2,9,10,11,12,13) CH$LINK: CAS 1014-69-3 CH$LINK: INCHIKEY HCRWJJJUKUVORR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004105; Organic compounds; Organoheterocyclic compounds; Triazines; 1,3,5-triazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017786.txt b/BAFG/MSBNK-BAFG-CSL23111017786.txt index 27d9e11d935..d3179be1342 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017786.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017786.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=C(C(=C1)Cl)C(=O)N)Cl CH$IUPAC: InChI=1S/C7H5Cl2NO/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,(H2,10,11) CH$LINK: CAS 2008-58-4 CH$LINK: INCHIKEY JHSPCUHPSIUQRB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017787.txt b/BAFG/MSBNK-BAFG-CSL23111017787.txt index 55fa76cd4ab..1b8ae2fd8d1 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017787.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017787.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=C(C(=C1)Cl)C(=O)N)Cl CH$IUPAC: InChI=1S/C7H5Cl2NO/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,(H2,10,11) CH$LINK: CAS 2008-58-4 CH$LINK: INCHIKEY JHSPCUHPSIUQRB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017788.txt b/BAFG/MSBNK-BAFG-CSL23111017788.txt index 8528192d85f..7c9e16615fc 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017788.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017788.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=C(C(=C1)Cl)C(=O)N)Cl CH$IUPAC: InChI=1S/C7H5Cl2NO/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,(H2,10,11) CH$LINK: CAS 2008-58-4 CH$LINK: INCHIKEY JHSPCUHPSIUQRB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017789.txt b/BAFG/MSBNK-BAFG-CSL23111017789.txt index 403bb36d3e0..cc2f46a4696 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017789.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017789.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=C(C(=C1)Cl)C(=O)N)Cl CH$IUPAC: InChI=1S/C7H5Cl2NO/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,(H2,10,11) CH$LINK: CAS 2008-58-4 CH$LINK: INCHIKEY JHSPCUHPSIUQRB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017790.txt b/BAFG/MSBNK-BAFG-CSL23111017790.txt index ac9c320f562..5bc274cfbc8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017790.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017790.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=C(C(=C1)Cl)C(=O)N)Cl CH$IUPAC: InChI=1S/C7H5Cl2NO/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,(H2,10,11) CH$LINK: CAS 2008-58-4 CH$LINK: INCHIKEY JHSPCUHPSIUQRB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017791.txt b/BAFG/MSBNK-BAFG-CSL23111017791.txt index 6cc34e6e455..74b68546686 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017791.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017791.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=C(C(=C1)Cl)C(=O)N)Cl CH$IUPAC: InChI=1S/C7H5Cl2NO/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,(H2,10,11) CH$LINK: CAS 2008-58-4 CH$LINK: INCHIKEY JHSPCUHPSIUQRB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017792.txt b/BAFG/MSBNK-BAFG-CSL23111017792.txt index 651a4bd06fb..818fc7e89b6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017792.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017792.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=C(C(=C1)Cl)C(=O)N)Cl CH$IUPAC: InChI=1S/C7H5Cl2NO/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,(H2,10,11) CH$LINK: CAS 2008-58-4 CH$LINK: INCHIKEY JHSPCUHPSIUQRB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017793.txt b/BAFG/MSBNK-BAFG-CSL23111017793.txt index fcbbd5267b9..5dadc7246a3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017793.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017793.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=C(C(=C1)Cl)C(=O)N)Cl CH$IUPAC: InChI=1S/C7H5Cl2NO/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,(H2,10,11) CH$LINK: CAS 2008-58-4 CH$LINK: INCHIKEY JHSPCUHPSIUQRB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017794.txt b/BAFG/MSBNK-BAFG-CSL23111017794.txt index 1dabe3a85ce..ec13bc44c99 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017794.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017794.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=C(C(=C1)Cl)C(=O)N)Cl CH$IUPAC: InChI=1S/C7H5Cl2NO/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,(H2,10,11) CH$LINK: CAS 2008-58-4 CH$LINK: INCHIKEY JHSPCUHPSIUQRB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017795.txt b/BAFG/MSBNK-BAFG-CSL23111017795.txt index dc04a39a2c4..4295aa1c196 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017795.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017795.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=C(C(=C1)Cl)C(=O)N)Cl CH$IUPAC: InChI=1S/C7H5Cl2NO/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,(H2,10,11) CH$LINK: CAS 2008-58-4 CH$LINK: INCHIKEY JHSPCUHPSIUQRB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017796.txt b/BAFG/MSBNK-BAFG-CSL23111017796.txt index b8bc2cb136d..287a924dcb6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017796.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017796.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=C(C(=C1)Cl)C(=O)N)Cl CH$IUPAC: InChI=1S/C7H5Cl2NO/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,(H2,10,11) CH$LINK: CAS 2008-58-4 CH$LINK: INCHIKEY JHSPCUHPSIUQRB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017797.txt b/BAFG/MSBNK-BAFG-CSL23111017797.txt index f938835bb4f..e097fa76a93 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017797.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017797.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=C(C(=C1)Cl)C(=O)N)Cl CH$IUPAC: InChI=1S/C7H5Cl2NO/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,(H2,10,11) CH$LINK: CAS 2008-58-4 CH$LINK: INCHIKEY JHSPCUHPSIUQRB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017798.txt b/BAFG/MSBNK-BAFG-CSL23111017798.txt index b2d912c1a45..9ec370e99b2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017798.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017798.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=C(C(=C1)Cl)C(=O)N)Cl CH$IUPAC: InChI=1S/C7H5Cl2NO/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,(H2,10,11) CH$LINK: CAS 2008-58-4 CH$LINK: INCHIKEY JHSPCUHPSIUQRB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017799.txt b/BAFG/MSBNK-BAFG-CSL23111017799.txt index 09abfcb246d..835dad9c721 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017799.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017799.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=C(C(=C1)Cl)C(=O)N)Cl CH$IUPAC: InChI=1S/C7H5Cl2NO/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,(H2,10,11) CH$LINK: CAS 2008-58-4 CH$LINK: INCHIKEY JHSPCUHPSIUQRB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017800.txt b/BAFG/MSBNK-BAFG-CSL23111017800.txt index 4a4783cba3d..24af86e9590 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017800.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017800.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=C(C(=C1)Cl)C(=O)N)Cl CH$IUPAC: InChI=1S/C7H5Cl2NO/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,(H2,10,11) CH$LINK: CAS 2008-58-4 CH$LINK: INCHIKEY JHSPCUHPSIUQRB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017801.txt b/BAFG/MSBNK-BAFG-CSL23111017801.txt index 49822112a2f..02b249f369f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017801.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017801.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=C(C=C(C(=C1Cl)N2C(=C(C(=N2)C#N)S(=O)C(F)(F)F)N)Cl)C(F)(F)F CH$IUPAC: InChI=1S/C12H4Cl2F6N4OS/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)26(25)12(18,19)20/h1-2H,22H2 CH$LINK: CAS 120068-37-3 CH$LINK: INCHIKEY ZOCSXAVNDGMNBV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000087; Organic compounds; Organoheterocyclic compounds; Azoles; Pyrazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017802.txt b/BAFG/MSBNK-BAFG-CSL23111017802.txt index f8a9ada3619..ea54a1153a1 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017802.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017802.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=C(C=C(C(=C1Cl)N2C(=C(C(=N2)C#N)S(=O)C(F)(F)F)N)Cl)C(F)(F)F CH$IUPAC: InChI=1S/C12H4Cl2F6N4OS/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)26(25)12(18,19)20/h1-2H,22H2 CH$LINK: CAS 120068-37-3 CH$LINK: INCHIKEY ZOCSXAVNDGMNBV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000087; Organic compounds; Organoheterocyclic compounds; Azoles; Pyrazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017803.txt b/BAFG/MSBNK-BAFG-CSL23111017803.txt index efefcebb863..ae952b6b94e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017803.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017803.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=C(C=C(C(=C1Cl)N2C(=C(C(=N2)C#N)S(=O)C(F)(F)F)N)Cl)C(F)(F)F CH$IUPAC: InChI=1S/C12H4Cl2F6N4OS/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)26(25)12(18,19)20/h1-2H,22H2 CH$LINK: CAS 120068-37-3 CH$LINK: INCHIKEY ZOCSXAVNDGMNBV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000087; Organic compounds; Organoheterocyclic compounds; Azoles; Pyrazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017804.txt b/BAFG/MSBNK-BAFG-CSL23111017804.txt index 93043371b4f..b9044be2c40 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017804.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017804.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=C(C=C(C(=C1Cl)N2C(=C(C(=N2)C#N)S(=O)C(F)(F)F)N)Cl)C(F)(F)F CH$IUPAC: InChI=1S/C12H4Cl2F6N4OS/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)26(25)12(18,19)20/h1-2H,22H2 CH$LINK: CAS 120068-37-3 CH$LINK: INCHIKEY ZOCSXAVNDGMNBV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000087; Organic compounds; Organoheterocyclic compounds; Azoles; Pyrazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017805.txt b/BAFG/MSBNK-BAFG-CSL23111017805.txt index b61b90603db..4084a921c05 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017805.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017805.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=C(C=C(C(=C1Cl)N2C(=C(C(=N2)C#N)S(=O)C(F)(F)F)N)Cl)C(F)(F)F CH$IUPAC: InChI=1S/C12H4Cl2F6N4OS/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)26(25)12(18,19)20/h1-2H,22H2 CH$LINK: CAS 120068-37-3 CH$LINK: INCHIKEY ZOCSXAVNDGMNBV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000087; Organic compounds; Organoheterocyclic compounds; Azoles; Pyrazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017806.txt b/BAFG/MSBNK-BAFG-CSL23111017806.txt index b6ddb371e78..dbae8a711b2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017806.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017806.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=C(C=C(C(=C1Cl)N2C(=C(C(=N2)C#N)S(=O)C(F)(F)F)N)Cl)C(F)(F)F CH$IUPAC: InChI=1S/C12H4Cl2F6N4OS/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)26(25)12(18,19)20/h1-2H,22H2 CH$LINK: CAS 120068-37-3 CH$LINK: INCHIKEY ZOCSXAVNDGMNBV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000087; Organic compounds; Organoheterocyclic compounds; Azoles; Pyrazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017807.txt b/BAFG/MSBNK-BAFG-CSL23111017807.txt index 51a9446d098..92800e8033d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017807.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017807.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=C(C=C(C(=C1Cl)N2C(=C(C(=N2)C#N)S(=O)C(F)(F)F)N)Cl)C(F)(F)F CH$IUPAC: InChI=1S/C12H4Cl2F6N4OS/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)26(25)12(18,19)20/h1-2H,22H2 CH$LINK: CAS 120068-37-3 CH$LINK: INCHIKEY ZOCSXAVNDGMNBV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000087; Organic compounds; Organoheterocyclic compounds; Azoles; Pyrazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017808.txt b/BAFG/MSBNK-BAFG-CSL23111017808.txt index 4bc3f8a9c1d..0ac33b90820 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017808.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017808.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=C(C=C(C(=C1Cl)N2C(=C(C(=N2)C#N)S(=O)C(F)(F)F)N)Cl)C(F)(F)F CH$IUPAC: InChI=1S/C12H4Cl2F6N4OS/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)26(25)12(18,19)20/h1-2H,22H2 CH$LINK: CAS 120068-37-3 CH$LINK: INCHIKEY ZOCSXAVNDGMNBV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000087; Organic compounds; Organoheterocyclic compounds; Azoles; Pyrazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017809.txt b/BAFG/MSBNK-BAFG-CSL23111017809.txt index 52e90ae0b39..e457d03bd2f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017809.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017809.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=C(C=C(C(=C1Cl)N2C(=C(C(=N2)C#N)S(=O)C(F)(F)F)N)Cl)C(F)(F)F CH$IUPAC: InChI=1S/C12H4Cl2F6N4OS/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)26(25)12(18,19)20/h1-2H,22H2 CH$LINK: CAS 120068-37-3 CH$LINK: INCHIKEY ZOCSXAVNDGMNBV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000087; Organic compounds; Organoheterocyclic compounds; Azoles; Pyrazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017810.txt b/BAFG/MSBNK-BAFG-CSL23111017810.txt index f3ff6a39952..b693a1ede79 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017810.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017810.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=C(C=C(C(=C1Cl)N2C(=C(C(=N2)C#N)S(=O)C(F)(F)F)N)Cl)C(F)(F)F CH$IUPAC: InChI=1S/C12H4Cl2F6N4OS/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)26(25)12(18,19)20/h1-2H,22H2 CH$LINK: CAS 120068-37-3 CH$LINK: INCHIKEY ZOCSXAVNDGMNBV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000087; Organic compounds; Organoheterocyclic compounds; Azoles; Pyrazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017811.txt b/BAFG/MSBNK-BAFG-CSL23111017811.txt index c715056777d..3cc380c30ca 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017811.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017811.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=C(C=C(C(=C1Cl)N2C(=C(C(=N2)C#N)S(=O)C(F)(F)F)N)Cl)C(F)(F)F CH$IUPAC: InChI=1S/C12H4Cl2F6N4OS/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)26(25)12(18,19)20/h1-2H,22H2 CH$LINK: CAS 120068-37-3 CH$LINK: INCHIKEY ZOCSXAVNDGMNBV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000087; Organic compounds; Organoheterocyclic compounds; Azoles; Pyrazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017812.txt b/BAFG/MSBNK-BAFG-CSL23111017812.txt index 20bcfc411b8..ba7820d2c63 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017812.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017812.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=C(C=C(C(=C1Cl)N2C(=C(C(=N2)C#N)S(=O)C(F)(F)F)N)Cl)C(F)(F)F CH$IUPAC: InChI=1S/C12H4Cl2F6N4OS/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)26(25)12(18,19)20/h1-2H,22H2 CH$LINK: CAS 120068-37-3 CH$LINK: INCHIKEY ZOCSXAVNDGMNBV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000087; Organic compounds; Organoheterocyclic compounds; Azoles; Pyrazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017813.txt b/BAFG/MSBNK-BAFG-CSL23111017813.txt index caade83b976..0d6d8b39465 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017813.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017813.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=C(C=C(C(=C1Cl)N2C(=C(C(=N2)C#N)S(=O)C(F)(F)F)N)Cl)C(F)(F)F CH$IUPAC: InChI=1S/C12H4Cl2F6N4OS/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)26(25)12(18,19)20/h1-2H,22H2 CH$LINK: CAS 120068-37-3 CH$LINK: INCHIKEY ZOCSXAVNDGMNBV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000087; Organic compounds; Organoheterocyclic compounds; Azoles; Pyrazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017814.txt b/BAFG/MSBNK-BAFG-CSL23111017814.txt index 8981df1dbaf..c3b33ab97ca 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017814.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017814.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(C)N1C(=O)C(=C(NC1=O)C)Br CH$IUPAC: InChI=1S/C9H13BrN2O2/c1-4-5(2)12-8(13)7(10)6(3)11-9(12)14/h5H,4H2,1-3H3,(H,11,14) CH$LINK: CAS 314-40-9 CH$LINK: INCHIKEY CTSLUCNDVMMDHG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000075; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrimidines and pyrimidine derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017815.txt b/BAFG/MSBNK-BAFG-CSL23111017815.txt index 69c762d24fa..51b5e3d4bed 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017815.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017815.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(C)N1C(=O)C(=C(NC1=O)C)Br CH$IUPAC: InChI=1S/C9H13BrN2O2/c1-4-5(2)12-8(13)7(10)6(3)11-9(12)14/h5H,4H2,1-3H3,(H,11,14) CH$LINK: CAS 314-40-9 CH$LINK: INCHIKEY CTSLUCNDVMMDHG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000075; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrimidines and pyrimidine derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017816.txt b/BAFG/MSBNK-BAFG-CSL23111017816.txt index ca2d5e503da..39d0d0c1595 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017816.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017816.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(C)N1C(=O)C(=C(NC1=O)C)Br CH$IUPAC: InChI=1S/C9H13BrN2O2/c1-4-5(2)12-8(13)7(10)6(3)11-9(12)14/h5H,4H2,1-3H3,(H,11,14) CH$LINK: CAS 314-40-9 CH$LINK: INCHIKEY CTSLUCNDVMMDHG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000075; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrimidines and pyrimidine derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017817.txt b/BAFG/MSBNK-BAFG-CSL23111017817.txt index 062f859106a..861af7c9c99 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017817.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017817.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(C)N1C(=O)C(=C(NC1=O)C)Br CH$IUPAC: InChI=1S/C9H13BrN2O2/c1-4-5(2)12-8(13)7(10)6(3)11-9(12)14/h5H,4H2,1-3H3,(H,11,14) CH$LINK: CAS 314-40-9 CH$LINK: INCHIKEY CTSLUCNDVMMDHG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000075; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrimidines and pyrimidine derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017818.txt b/BAFG/MSBNK-BAFG-CSL23111017818.txt index d849ac65de3..190370e9c00 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017818.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017818.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(C)N1C(=O)C(=C(NC1=O)C)Br CH$IUPAC: InChI=1S/C9H13BrN2O2/c1-4-5(2)12-8(13)7(10)6(3)11-9(12)14/h5H,4H2,1-3H3,(H,11,14) CH$LINK: CAS 314-40-9 CH$LINK: INCHIKEY CTSLUCNDVMMDHG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000075; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrimidines and pyrimidine derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017819.txt b/BAFG/MSBNK-BAFG-CSL23111017819.txt index 6693aa8ef6e..a53942de21b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017819.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017819.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(C)N1C(=O)C(=C(NC1=O)C)Br CH$IUPAC: InChI=1S/C9H13BrN2O2/c1-4-5(2)12-8(13)7(10)6(3)11-9(12)14/h5H,4H2,1-3H3,(H,11,14) CH$LINK: CAS 314-40-9 CH$LINK: INCHIKEY CTSLUCNDVMMDHG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000075; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrimidines and pyrimidine derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017820.txt b/BAFG/MSBNK-BAFG-CSL23111017820.txt index 54ddd386eb8..fba3958aa1d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017820.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017820.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(C)N1C(=O)C(=C(NC1=O)C)Br CH$IUPAC: InChI=1S/C9H13BrN2O2/c1-4-5(2)12-8(13)7(10)6(3)11-9(12)14/h5H,4H2,1-3H3,(H,11,14) CH$LINK: CAS 314-40-9 CH$LINK: INCHIKEY CTSLUCNDVMMDHG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000075; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrimidines and pyrimidine derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017821.txt b/BAFG/MSBNK-BAFG-CSL23111017821.txt index 852a5e896bc..250b346f9da 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017821.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017821.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(C)N1C(=O)C(=C(NC1=O)C)Br CH$IUPAC: InChI=1S/C9H13BrN2O2/c1-4-5(2)12-8(13)7(10)6(3)11-9(12)14/h5H,4H2,1-3H3,(H,11,14) CH$LINK: CAS 314-40-9 CH$LINK: INCHIKEY CTSLUCNDVMMDHG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000075; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrimidines and pyrimidine derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017822.txt b/BAFG/MSBNK-BAFG-CSL23111017822.txt index 4cbf3ee5a7f..db783cc1084 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017822.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017822.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(C)N1C(=O)C(=C(NC1=O)C)Br CH$IUPAC: InChI=1S/C9H13BrN2O2/c1-4-5(2)12-8(13)7(10)6(3)11-9(12)14/h5H,4H2,1-3H3,(H,11,14) CH$LINK: CAS 314-40-9 CH$LINK: INCHIKEY CTSLUCNDVMMDHG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000075; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrimidines and pyrimidine derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017823.txt b/BAFG/MSBNK-BAFG-CSL23111017823.txt index 9afd6c762a6..17082d7c3d4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017823.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017823.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(C)N1C(=O)C(=C(NC1=O)C)Br CH$IUPAC: InChI=1S/C9H13BrN2O2/c1-4-5(2)12-8(13)7(10)6(3)11-9(12)14/h5H,4H2,1-3H3,(H,11,14) CH$LINK: CAS 314-40-9 CH$LINK: INCHIKEY CTSLUCNDVMMDHG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000075; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrimidines and pyrimidine derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017824.txt b/BAFG/MSBNK-BAFG-CSL23111017824.txt index 74a49ff64d8..90618d1b50b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017824.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017824.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(C)N1C(=O)C(=C(NC1=O)C)Br CH$IUPAC: InChI=1S/C9H13BrN2O2/c1-4-5(2)12-8(13)7(10)6(3)11-9(12)14/h5H,4H2,1-3H3,(H,11,14) CH$LINK: CAS 314-40-9 CH$LINK: INCHIKEY CTSLUCNDVMMDHG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000075; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrimidines and pyrimidine derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017825.txt b/BAFG/MSBNK-BAFG-CSL23111017825.txt index 35daaa31fa9..3ed695133dc 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017825.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017825.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(C)N1C(=O)C(=C(NC1=O)C)Br CH$IUPAC: InChI=1S/C9H13BrN2O2/c1-4-5(2)12-8(13)7(10)6(3)11-9(12)14/h5H,4H2,1-3H3,(H,11,14) CH$LINK: CAS 314-40-9 CH$LINK: INCHIKEY CTSLUCNDVMMDHG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000075; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrimidines and pyrimidine derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017826.txt b/BAFG/MSBNK-BAFG-CSL23111017826.txt index 4ea87b12d6a..6e5da231993 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017826.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017826.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOP(=S)(OCC)O/N=C(\C#N)/C1=CC=CC=C1 CH$IUPAC: InChI=1S/C12H15N2O3PS/c1-3-15-18(19,16-4-2)17-14-12(10-13)11-8-6-5-7-9-11/h5-9H,3-4H2,1-2H3/b14-12+ CH$LINK: CAS 14816-18-3 CH$LINK: INCHIKEY ATROHALUCMTWTB-WYMLVPIESA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017827.txt b/BAFG/MSBNK-BAFG-CSL23111017827.txt index bb3345e4838..2293ccee95f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017827.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017827.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOP(=S)(OCC)O/N=C(\C#N)/C1=CC=CC=C1 CH$IUPAC: InChI=1S/C12H15N2O3PS/c1-3-15-18(19,16-4-2)17-14-12(10-13)11-8-6-5-7-9-11/h5-9H,3-4H2,1-2H3/b14-12+ CH$LINK: CAS 14816-18-3 CH$LINK: INCHIKEY ATROHALUCMTWTB-WYMLVPIESA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017828.txt b/BAFG/MSBNK-BAFG-CSL23111017828.txt index 89b6f99930c..d3c028de657 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017828.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017828.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOP(=S)(OCC)O/N=C(\C#N)/C1=CC=CC=C1 CH$IUPAC: InChI=1S/C12H15N2O3PS/c1-3-15-18(19,16-4-2)17-14-12(10-13)11-8-6-5-7-9-11/h5-9H,3-4H2,1-2H3/b14-12+ CH$LINK: CAS 14816-18-3 CH$LINK: INCHIKEY ATROHALUCMTWTB-WYMLVPIESA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017829.txt b/BAFG/MSBNK-BAFG-CSL23111017829.txt index db1e4e21b99..dfbce27cae4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017829.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017829.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOP(=S)(OCC)O/N=C(\C#N)/C1=CC=CC=C1 CH$IUPAC: InChI=1S/C12H15N2O3PS/c1-3-15-18(19,16-4-2)17-14-12(10-13)11-8-6-5-7-9-11/h5-9H,3-4H2,1-2H3/b14-12+ CH$LINK: CAS 14816-18-3 CH$LINK: INCHIKEY ATROHALUCMTWTB-WYMLVPIESA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017830.txt b/BAFG/MSBNK-BAFG-CSL23111017830.txt index 90e73cc41fb..b29b15a3183 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017830.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017830.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOP(=S)(OCC)O/N=C(\C#N)/C1=CC=CC=C1 CH$IUPAC: InChI=1S/C12H15N2O3PS/c1-3-15-18(19,16-4-2)17-14-12(10-13)11-8-6-5-7-9-11/h5-9H,3-4H2,1-2H3/b14-12+ CH$LINK: CAS 14816-18-3 CH$LINK: INCHIKEY ATROHALUCMTWTB-WYMLVPIESA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017831.txt b/BAFG/MSBNK-BAFG-CSL23111017831.txt index c17f2d505c8..563f2ac5e1d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017831.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017831.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOP(=S)(OCC)O/N=C(\C#N)/C1=CC=CC=C1 CH$IUPAC: InChI=1S/C12H15N2O3PS/c1-3-15-18(19,16-4-2)17-14-12(10-13)11-8-6-5-7-9-11/h5-9H,3-4H2,1-2H3/b14-12+ CH$LINK: CAS 14816-18-3 CH$LINK: INCHIKEY ATROHALUCMTWTB-WYMLVPIESA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017832.txt b/BAFG/MSBNK-BAFG-CSL23111017832.txt index ff1e50519c1..70b665411d9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017832.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017832.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOP(=S)(OCC)O/N=C(\C#N)/C1=CC=CC=C1 CH$IUPAC: InChI=1S/C12H15N2O3PS/c1-3-15-18(19,16-4-2)17-14-12(10-13)11-8-6-5-7-9-11/h5-9H,3-4H2,1-2H3/b14-12+ CH$LINK: CAS 14816-18-3 CH$LINK: INCHIKEY ATROHALUCMTWTB-WYMLVPIESA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017833.txt b/BAFG/MSBNK-BAFG-CSL23111017833.txt index f362c014692..2c455db8561 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017833.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017833.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOP(=S)(OCC)O/N=C(\C#N)/C1=CC=CC=C1 CH$IUPAC: InChI=1S/C12H15N2O3PS/c1-3-15-18(19,16-4-2)17-14-12(10-13)11-8-6-5-7-9-11/h5-9H,3-4H2,1-2H3/b14-12+ CH$LINK: CAS 14816-18-3 CH$LINK: INCHIKEY ATROHALUCMTWTB-WYMLVPIESA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017834.txt b/BAFG/MSBNK-BAFG-CSL23111017834.txt index 5a1abe918d1..f78d330427c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017834.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017834.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOP(=S)(OCC)O/N=C(\C#N)/C1=CC=CC=C1 CH$IUPAC: InChI=1S/C12H15N2O3PS/c1-3-15-18(19,16-4-2)17-14-12(10-13)11-8-6-5-7-9-11/h5-9H,3-4H2,1-2H3/b14-12+ CH$LINK: CAS 14816-18-3 CH$LINK: INCHIKEY ATROHALUCMTWTB-WYMLVPIESA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017835.txt b/BAFG/MSBNK-BAFG-CSL23111017835.txt index b958ad13407..8cbab3ddff3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017835.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017835.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOP(=S)(OCC)O/N=C(\C#N)/C1=CC=CC=C1 CH$IUPAC: InChI=1S/C12H15N2O3PS/c1-3-15-18(19,16-4-2)17-14-12(10-13)11-8-6-5-7-9-11/h5-9H,3-4H2,1-2H3/b14-12+ CH$LINK: CAS 14816-18-3 CH$LINK: INCHIKEY ATROHALUCMTWTB-WYMLVPIESA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017836.txt b/BAFG/MSBNK-BAFG-CSL23111017836.txt index 1a2cfb8ab2d..b3a15b8c8cb 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017836.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017836.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOP(=S)(OCC)O/N=C(\C#N)/C1=CC=CC=C1 CH$IUPAC: InChI=1S/C12H15N2O3PS/c1-3-15-18(19,16-4-2)17-14-12(10-13)11-8-6-5-7-9-11/h5-9H,3-4H2,1-2H3/b14-12+ CH$LINK: CAS 14816-18-3 CH$LINK: INCHIKEY ATROHALUCMTWTB-WYMLVPIESA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017837.txt b/BAFG/MSBNK-BAFG-CSL23111017837.txt index 13bea49afbd..8b94687a57b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017837.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017837.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOP(=S)(OCC)O/N=C(\C#N)/C1=CC=CC=C1 CH$IUPAC: InChI=1S/C12H15N2O3PS/c1-3-15-18(19,16-4-2)17-14-12(10-13)11-8-6-5-7-9-11/h5-9H,3-4H2,1-2H3/b14-12+ CH$LINK: CAS 14816-18-3 CH$LINK: INCHIKEY ATROHALUCMTWTB-WYMLVPIESA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017838.txt b/BAFG/MSBNK-BAFG-CSL23111017838.txt index ae0a9de2356..520de6b5885 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017838.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017838.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOP(=S)(OCC)O/N=C(\C#N)/C1=CC=CC=C1 CH$IUPAC: InChI=1S/C12H15N2O3PS/c1-3-15-18(19,16-4-2)17-14-12(10-13)11-8-6-5-7-9-11/h5-9H,3-4H2,1-2H3/b14-12+ CH$LINK: CAS 14816-18-3 CH$LINK: INCHIKEY ATROHALUCMTWTB-WYMLVPIESA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017839.txt b/BAFG/MSBNK-BAFG-CSL23111017839.txt index f238bea938c..7b3c4da3eb6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017839.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017839.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOP(=S)(OCC)O/N=C(\C#N)/C1=CC=CC=C1 CH$IUPAC: InChI=1S/C12H15N2O3PS/c1-3-15-18(19,16-4-2)17-14-12(10-13)11-8-6-5-7-9-11/h5-9H,3-4H2,1-2H3/b14-12+ CH$LINK: CAS 14816-18-3 CH$LINK: INCHIKEY ATROHALUCMTWTB-WYMLVPIESA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017840.txt b/BAFG/MSBNK-BAFG-CSL23111017840.txt index 28103f5dcc9..48a2277b160 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017840.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017840.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOP(=S)(OCC)O/N=C(\C#N)/C1=CC=CC=C1 CH$IUPAC: InChI=1S/C12H15N2O3PS/c1-3-15-18(19,16-4-2)17-14-12(10-13)11-8-6-5-7-9-11/h5-9H,3-4H2,1-2H3/b14-12+ CH$LINK: CAS 14816-18-3 CH$LINK: INCHIKEY ATROHALUCMTWTB-WYMLVPIESA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017841.txt b/BAFG/MSBNK-BAFG-CSL23111017841.txt index 935c72406d7..3eaf4cb6e0c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017841.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017841.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOP(=S)(OCC)O/N=C(\C#N)/C1=CC=CC=C1 CH$IUPAC: InChI=1S/C12H15N2O3PS/c1-3-15-18(19,16-4-2)17-14-12(10-13)11-8-6-5-7-9-11/h5-9H,3-4H2,1-2H3/b14-12+ CH$LINK: CAS 14816-18-3 CH$LINK: INCHIKEY ATROHALUCMTWTB-WYMLVPIESA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017842.txt b/BAFG/MSBNK-BAFG-CSL23111017842.txt index eedc77bd163..05af2f11c8c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017842.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017842.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(=C(C=C1)C)OCCCC(C)(C)C(=O)O CH$IUPAC: InChI=1S/C15H22O3/c1-11-6-7-12(2)13(10-11)18-9-5-8-15(3,4)14(16)17/h6-7,10H,5,8-9H2,1-4H3,(H,16,17) CH$LINK: CAS 25812-30-0 CH$LINK: INCHIKEY HEMJJKBWTPKOJG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002341; Organic compounds; Benzenoids; Phenol ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017843.txt b/BAFG/MSBNK-BAFG-CSL23111017843.txt index 6ff0e03ff07..bf87f1975a6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017843.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017843.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(=C(C=C1)C)OCCCC(C)(C)C(=O)O CH$IUPAC: InChI=1S/C15H22O3/c1-11-6-7-12(2)13(10-11)18-9-5-8-15(3,4)14(16)17/h6-7,10H,5,8-9H2,1-4H3,(H,16,17) CH$LINK: CAS 25812-30-0 CH$LINK: INCHIKEY HEMJJKBWTPKOJG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002341; Organic compounds; Benzenoids; Phenol ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017844.txt b/BAFG/MSBNK-BAFG-CSL23111017844.txt index d721e120f01..7263c797f73 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017844.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017844.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(=C(C=C1)C)OCCCC(C)(C)C(=O)O CH$IUPAC: InChI=1S/C15H22O3/c1-11-6-7-12(2)13(10-11)18-9-5-8-15(3,4)14(16)17/h6-7,10H,5,8-9H2,1-4H3,(H,16,17) CH$LINK: CAS 25812-30-0 CH$LINK: INCHIKEY HEMJJKBWTPKOJG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002341; Organic compounds; Benzenoids; Phenol ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017845.txt b/BAFG/MSBNK-BAFG-CSL23111017845.txt index 35460a2f818..ea55d8f5fc4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017845.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017845.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(=C(C=C1)C)OCCCC(C)(C)C(=O)O CH$IUPAC: InChI=1S/C15H22O3/c1-11-6-7-12(2)13(10-11)18-9-5-8-15(3,4)14(16)17/h6-7,10H,5,8-9H2,1-4H3,(H,16,17) CH$LINK: CAS 25812-30-0 CH$LINK: INCHIKEY HEMJJKBWTPKOJG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002341; Organic compounds; Benzenoids; Phenol ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017846.txt b/BAFG/MSBNK-BAFG-CSL23111017846.txt index a870a0970af..9dc7d7e0090 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017846.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017846.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(=C(C=C1)C)OCCCC(C)(C)C(=O)O CH$IUPAC: InChI=1S/C15H22O3/c1-11-6-7-12(2)13(10-11)18-9-5-8-15(3,4)14(16)17/h6-7,10H,5,8-9H2,1-4H3,(H,16,17) CH$LINK: CAS 25812-30-0 CH$LINK: INCHIKEY HEMJJKBWTPKOJG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002341; Organic compounds; Benzenoids; Phenol ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017847.txt b/BAFG/MSBNK-BAFG-CSL23111017847.txt index 0809a4e19af..0a9c95af490 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017847.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017847.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(=C(C=C1)C)OCCCC(C)(C)C(=O)O CH$IUPAC: InChI=1S/C15H22O3/c1-11-6-7-12(2)13(10-11)18-9-5-8-15(3,4)14(16)17/h6-7,10H,5,8-9H2,1-4H3,(H,16,17) CH$LINK: CAS 25812-30-0 CH$LINK: INCHIKEY HEMJJKBWTPKOJG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002341; Organic compounds; Benzenoids; Phenol ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017848.txt b/BAFG/MSBNK-BAFG-CSL23111017848.txt index f66863bcf9d..b4efedfad16 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017848.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017848.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(=C(C=C1)C)OCCCC(C)(C)C(=O)O CH$IUPAC: InChI=1S/C15H22O3/c1-11-6-7-12(2)13(10-11)18-9-5-8-15(3,4)14(16)17/h6-7,10H,5,8-9H2,1-4H3,(H,16,17) CH$LINK: CAS 25812-30-0 CH$LINK: INCHIKEY HEMJJKBWTPKOJG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002341; Organic compounds; Benzenoids; Phenol ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017849.txt b/BAFG/MSBNK-BAFG-CSL23111017849.txt index 3d316ff9d60..ed194e55b57 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017849.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017849.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(=C(C=C1)C)OCCCC(C)(C)C(=O)O CH$IUPAC: InChI=1S/C15H22O3/c1-11-6-7-12(2)13(10-11)18-9-5-8-15(3,4)14(16)17/h6-7,10H,5,8-9H2,1-4H3,(H,16,17) CH$LINK: CAS 25812-30-0 CH$LINK: INCHIKEY HEMJJKBWTPKOJG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002341; Organic compounds; Benzenoids; Phenol ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017850.txt b/BAFG/MSBNK-BAFG-CSL23111017850.txt index 04c5f568ee9..c70e7b8666b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017850.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017850.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C(=O)C(=C(C=N1)N)Cl CH$IUPAC: InChI=1S/C5H6ClN3O/c1-9-5(10)4(6)3(7)2-8-9/h2H,7H2,1H3 CH$LINK: CAS 17254-80-7 CH$LINK: INCHIKEY XNSGCNYTNLWRKM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000074; Organic compounds; Organoheterocyclic compounds; Diazines; Pyridazines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017851.txt b/BAFG/MSBNK-BAFG-CSL23111017851.txt index 6df142063d8..4d7758ea7c6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017851.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017851.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C(=O)C(=C(C=N1)N)Cl CH$IUPAC: InChI=1S/C5H6ClN3O/c1-9-5(10)4(6)3(7)2-8-9/h2H,7H2,1H3 CH$LINK: CAS 17254-80-7 CH$LINK: INCHIKEY XNSGCNYTNLWRKM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000074; Organic compounds; Organoheterocyclic compounds; Diazines; Pyridazines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017852.txt b/BAFG/MSBNK-BAFG-CSL23111017852.txt index 909fc83892d..cba7445601f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017852.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017852.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C(=O)C(=C(C=N1)N)Cl CH$IUPAC: InChI=1S/C5H6ClN3O/c1-9-5(10)4(6)3(7)2-8-9/h2H,7H2,1H3 CH$LINK: CAS 17254-80-7 CH$LINK: INCHIKEY XNSGCNYTNLWRKM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000074; Organic compounds; Organoheterocyclic compounds; Diazines; Pyridazines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017853.txt b/BAFG/MSBNK-BAFG-CSL23111017853.txt index ac67b55d758..0830b8430bd 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017853.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017853.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C(=O)C(=C(C=N1)N)Cl CH$IUPAC: InChI=1S/C5H6ClN3O/c1-9-5(10)4(6)3(7)2-8-9/h2H,7H2,1H3 CH$LINK: CAS 17254-80-7 CH$LINK: INCHIKEY XNSGCNYTNLWRKM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000074; Organic compounds; Organoheterocyclic compounds; Diazines; Pyridazines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017854.txt b/BAFG/MSBNK-BAFG-CSL23111017854.txt index ce8ba8e53b0..daa6a638a93 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017854.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017854.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C(=O)C(=C(C=N1)N)Cl CH$IUPAC: InChI=1S/C5H6ClN3O/c1-9-5(10)4(6)3(7)2-8-9/h2H,7H2,1H3 CH$LINK: CAS 17254-80-7 CH$LINK: INCHIKEY XNSGCNYTNLWRKM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000074; Organic compounds; Organoheterocyclic compounds; Diazines; Pyridazines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017855.txt b/BAFG/MSBNK-BAFG-CSL23111017855.txt index d55894745f9..5e74102f9a6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017855.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017855.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C(=O)C(=C(C=N1)N)Cl CH$IUPAC: InChI=1S/C5H6ClN3O/c1-9-5(10)4(6)3(7)2-8-9/h2H,7H2,1H3 CH$LINK: CAS 17254-80-7 CH$LINK: INCHIKEY XNSGCNYTNLWRKM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000074; Organic compounds; Organoheterocyclic compounds; Diazines; Pyridazines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017856.txt b/BAFG/MSBNK-BAFG-CSL23111017856.txt index c10a60c1394..c038d905607 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017856.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017856.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C(=O)C(=C(C=N1)N)Cl CH$IUPAC: InChI=1S/C5H6ClN3O/c1-9-5(10)4(6)3(7)2-8-9/h2H,7H2,1H3 CH$LINK: CAS 17254-80-7 CH$LINK: INCHIKEY XNSGCNYTNLWRKM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000074; Organic compounds; Organoheterocyclic compounds; Diazines; Pyridazines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017857.txt b/BAFG/MSBNK-BAFG-CSL23111017857.txt index d7dc66c822d..76e654b7a67 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017857.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017857.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C(=O)C(=C(C=N1)N)Cl CH$IUPAC: InChI=1S/C5H6ClN3O/c1-9-5(10)4(6)3(7)2-8-9/h2H,7H2,1H3 CH$LINK: CAS 17254-80-7 CH$LINK: INCHIKEY XNSGCNYTNLWRKM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000074; Organic compounds; Organoheterocyclic compounds; Diazines; Pyridazines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017858.txt b/BAFG/MSBNK-BAFG-CSL23111017858.txt index 49a0f3fc19d..510a2a7f213 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017858.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017858.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C(=O)C(=C(C=N1)N)Cl CH$IUPAC: InChI=1S/C5H6ClN3O/c1-9-5(10)4(6)3(7)2-8-9/h2H,7H2,1H3 CH$LINK: CAS 17254-80-7 CH$LINK: INCHIKEY XNSGCNYTNLWRKM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000074; Organic compounds; Organoheterocyclic compounds; Diazines; Pyridazines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017859.txt b/BAFG/MSBNK-BAFG-CSL23111017859.txt index 29a1dc18243..04c23e035d6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017859.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017859.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C(=O)C(=C(C=N1)N)Cl CH$IUPAC: InChI=1S/C5H6ClN3O/c1-9-5(10)4(6)3(7)2-8-9/h2H,7H2,1H3 CH$LINK: CAS 17254-80-7 CH$LINK: INCHIKEY XNSGCNYTNLWRKM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000074; Organic compounds; Organoheterocyclic compounds; Diazines; Pyridazines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017860.txt b/BAFG/MSBNK-BAFG-CSL23111017860.txt index 9bff636fa8d..b7a532c5446 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017860.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017860.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C(=O)C(=C(C=N1)N)Cl CH$IUPAC: InChI=1S/C5H6ClN3O/c1-9-5(10)4(6)3(7)2-8-9/h2H,7H2,1H3 CH$LINK: CAS 17254-80-7 CH$LINK: INCHIKEY XNSGCNYTNLWRKM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000074; Organic compounds; Organoheterocyclic compounds; Diazines; Pyridazines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017861.txt b/BAFG/MSBNK-BAFG-CSL23111017861.txt index 7f5eb445068..f261a7ca03d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017861.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017861.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C(=O)C(=C(C=N1)N)Cl CH$IUPAC: InChI=1S/C5H6ClN3O/c1-9-5(10)4(6)3(7)2-8-9/h2H,7H2,1H3 CH$LINK: CAS 17254-80-7 CH$LINK: INCHIKEY XNSGCNYTNLWRKM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000074; Organic compounds; Organoheterocyclic compounds; Diazines; Pyridazines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017862.txt b/BAFG/MSBNK-BAFG-CSL23111017862.txt index ea6f3e30264..73d5a6cf90c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017862.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017862.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C(=O)C(=C(C=N1)N)Cl CH$IUPAC: InChI=1S/C5H6ClN3O/c1-9-5(10)4(6)3(7)2-8-9/h2H,7H2,1H3 CH$LINK: CAS 17254-80-7 CH$LINK: INCHIKEY XNSGCNYTNLWRKM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000074; Organic compounds; Organoheterocyclic compounds; Diazines; Pyridazines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017863.txt b/BAFG/MSBNK-BAFG-CSL23111017863.txt index 7b98a64df6a..d7d02f18d37 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017863.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017863.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C(=O)C(=C(C=N1)N)Cl CH$IUPAC: InChI=1S/C5H6ClN3O/c1-9-5(10)4(6)3(7)2-8-9/h2H,7H2,1H3 CH$LINK: CAS 17254-80-7 CH$LINK: INCHIKEY XNSGCNYTNLWRKM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000074; Organic compounds; Organoheterocyclic compounds; Diazines; Pyridazines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017864.txt b/BAFG/MSBNK-BAFG-CSL23111017864.txt index 6c2ecc0b7c0..e987e330e92 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017864.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017864.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C(=O)C(=C(C=N1)N)Cl CH$IUPAC: InChI=1S/C5H6ClN3O/c1-9-5(10)4(6)3(7)2-8-9/h2H,7H2,1H3 CH$LINK: CAS 17254-80-7 CH$LINK: INCHIKEY XNSGCNYTNLWRKM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000074; Organic compounds; Organoheterocyclic compounds; Diazines; Pyridazines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017865.txt b/BAFG/MSBNK-BAFG-CSL23111017865.txt index 6df9902f145..cca01819ad5 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017865.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017865.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C(=O)C(=C(C=N1)N)Cl CH$IUPAC: InChI=1S/C5H6ClN3O/c1-9-5(10)4(6)3(7)2-8-9/h2H,7H2,1H3 CH$LINK: CAS 17254-80-7 CH$LINK: INCHIKEY XNSGCNYTNLWRKM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000074; Organic compounds; Organoheterocyclic compounds; Diazines; Pyridazines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017866.txt b/BAFG/MSBNK-BAFG-CSL23111017866.txt index 3797b86d6d9..16cf4045ab6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017866.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017866.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(C)OC(=O)N1CCCCC1CCO CH$IUPAC: InChI=1S/C12H23NO3/c1-3-10(2)16-12(15)13-8-5-4-6-11(13)7-9-14/h10-11,14H,3-9H2,1-2H3 CH$LINK: CAS 119515-38-7 CH$LINK: INCHIKEY QLHULAHOXSSASE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001974; Organic compounds; Organoheterocyclic compounds; Piperidines; Piperidinecarboxylic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017867.txt b/BAFG/MSBNK-BAFG-CSL23111017867.txt index e9164208955..79ba571f5be 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017867.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017867.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(C)OC(=O)N1CCCCC1CCO CH$IUPAC: InChI=1S/C12H23NO3/c1-3-10(2)16-12(15)13-8-5-4-6-11(13)7-9-14/h10-11,14H,3-9H2,1-2H3 CH$LINK: CAS 119515-38-7 CH$LINK: INCHIKEY QLHULAHOXSSASE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001974; Organic compounds; Organoheterocyclic compounds; Piperidines; Piperidinecarboxylic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017868.txt b/BAFG/MSBNK-BAFG-CSL23111017868.txt index f24915610ea..6d4649ca2c5 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017868.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017868.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(C)OC(=O)N1CCCCC1CCO CH$IUPAC: InChI=1S/C12H23NO3/c1-3-10(2)16-12(15)13-8-5-4-6-11(13)7-9-14/h10-11,14H,3-9H2,1-2H3 CH$LINK: CAS 119515-38-7 CH$LINK: INCHIKEY QLHULAHOXSSASE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001974; Organic compounds; Organoheterocyclic compounds; Piperidines; Piperidinecarboxylic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017869.txt b/BAFG/MSBNK-BAFG-CSL23111017869.txt index 1399a2d62f6..eea6997b1b0 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017869.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017869.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(C)OC(=O)N1CCCCC1CCO CH$IUPAC: InChI=1S/C12H23NO3/c1-3-10(2)16-12(15)13-8-5-4-6-11(13)7-9-14/h10-11,14H,3-9H2,1-2H3 CH$LINK: CAS 119515-38-7 CH$LINK: INCHIKEY QLHULAHOXSSASE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001974; Organic compounds; Organoheterocyclic compounds; Piperidines; Piperidinecarboxylic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017870.txt b/BAFG/MSBNK-BAFG-CSL23111017870.txt index c8e6da2effe..95e9d842016 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017870.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017870.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(C)OC(=O)N1CCCCC1CCO CH$IUPAC: InChI=1S/C12H23NO3/c1-3-10(2)16-12(15)13-8-5-4-6-11(13)7-9-14/h10-11,14H,3-9H2,1-2H3 CH$LINK: CAS 119515-38-7 CH$LINK: INCHIKEY QLHULAHOXSSASE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001974; Organic compounds; Organoheterocyclic compounds; Piperidines; Piperidinecarboxylic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017871.txt b/BAFG/MSBNK-BAFG-CSL23111017871.txt index 54f54a16747..143665a76f0 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017871.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017871.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(C)OC(=O)N1CCCCC1CCO CH$IUPAC: InChI=1S/C12H23NO3/c1-3-10(2)16-12(15)13-8-5-4-6-11(13)7-9-14/h10-11,14H,3-9H2,1-2H3 CH$LINK: CAS 119515-38-7 CH$LINK: INCHIKEY QLHULAHOXSSASE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001974; Organic compounds; Organoheterocyclic compounds; Piperidines; Piperidinecarboxylic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017872.txt b/BAFG/MSBNK-BAFG-CSL23111017872.txt index bfb12907ae0..814c060479f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017872.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017872.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(C)OC(=O)N1CCCCC1CCO CH$IUPAC: InChI=1S/C12H23NO3/c1-3-10(2)16-12(15)13-8-5-4-6-11(13)7-9-14/h10-11,14H,3-9H2,1-2H3 CH$LINK: CAS 119515-38-7 CH$LINK: INCHIKEY QLHULAHOXSSASE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001974; Organic compounds; Organoheterocyclic compounds; Piperidines; Piperidinecarboxylic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017873.txt b/BAFG/MSBNK-BAFG-CSL23111017873.txt index 4318fd85445..f3f47c7a287 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017873.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017873.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(C)OC(=O)N1CCCCC1CCO CH$IUPAC: InChI=1S/C12H23NO3/c1-3-10(2)16-12(15)13-8-5-4-6-11(13)7-9-14/h10-11,14H,3-9H2,1-2H3 CH$LINK: CAS 119515-38-7 CH$LINK: INCHIKEY QLHULAHOXSSASE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001974; Organic compounds; Organoheterocyclic compounds; Piperidines; Piperidinecarboxylic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017874.txt b/BAFG/MSBNK-BAFG-CSL23111017874.txt index 9cad98d4504..086b3f85858 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017874.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017874.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(C)OC(=O)N1CCCCC1CCO CH$IUPAC: InChI=1S/C12H23NO3/c1-3-10(2)16-12(15)13-8-5-4-6-11(13)7-9-14/h10-11,14H,3-9H2,1-2H3 CH$LINK: CAS 119515-38-7 CH$LINK: INCHIKEY QLHULAHOXSSASE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001974; Organic compounds; Organoheterocyclic compounds; Piperidines; Piperidinecarboxylic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017875.txt b/BAFG/MSBNK-BAFG-CSL23111017875.txt index 77d869ad2a0..b420a171d1c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017875.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017875.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(C)OC(=O)N1CCCCC1CCO CH$IUPAC: InChI=1S/C12H23NO3/c1-3-10(2)16-12(15)13-8-5-4-6-11(13)7-9-14/h10-11,14H,3-9H2,1-2H3 CH$LINK: CAS 119515-38-7 CH$LINK: INCHIKEY QLHULAHOXSSASE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001974; Organic compounds; Organoheterocyclic compounds; Piperidines; Piperidinecarboxylic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017876.txt b/BAFG/MSBNK-BAFG-CSL23111017876.txt index 7c5591e677c..f35de3b8eaf 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017876.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017876.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(C)OC(=O)N1CCCCC1CCO CH$IUPAC: InChI=1S/C12H23NO3/c1-3-10(2)16-12(15)13-8-5-4-6-11(13)7-9-14/h10-11,14H,3-9H2,1-2H3 CH$LINK: CAS 119515-38-7 CH$LINK: INCHIKEY QLHULAHOXSSASE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001974; Organic compounds; Organoheterocyclic compounds; Piperidines; Piperidinecarboxylic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017877.txt b/BAFG/MSBNK-BAFG-CSL23111017877.txt index 78f5eeb167e..a6170f75ac8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017877.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017877.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(C)OC(=O)N1CCCCC1CCO CH$IUPAC: InChI=1S/C12H23NO3/c1-3-10(2)16-12(15)13-8-5-4-6-11(13)7-9-14/h10-11,14H,3-9H2,1-2H3 CH$LINK: CAS 119515-38-7 CH$LINK: INCHIKEY QLHULAHOXSSASE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001974; Organic compounds; Organoheterocyclic compounds; Piperidines; Piperidinecarboxylic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017878.txt b/BAFG/MSBNK-BAFG-CSL23111017878.txt index c8cacd6bdf9..5455ad24386 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017878.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017878.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(C)OC(=O)N1CCCCC1CCO CH$IUPAC: InChI=1S/C12H23NO3/c1-3-10(2)16-12(15)13-8-5-4-6-11(13)7-9-14/h10-11,14H,3-9H2,1-2H3 CH$LINK: CAS 119515-38-7 CH$LINK: INCHIKEY QLHULAHOXSSASE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001974; Organic compounds; Organoheterocyclic compounds; Piperidines; Piperidinecarboxylic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017879.txt b/BAFG/MSBNK-BAFG-CSL23111017879.txt index 1ae34040f2f..70d62fdb6a7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017879.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017879.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(C)OC(=O)N1CCCCC1CCO CH$IUPAC: InChI=1S/C12H23NO3/c1-3-10(2)16-12(15)13-8-5-4-6-11(13)7-9-14/h10-11,14H,3-9H2,1-2H3 CH$LINK: CAS 119515-38-7 CH$LINK: INCHIKEY QLHULAHOXSSASE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001974; Organic compounds; Organoheterocyclic compounds; Piperidines; Piperidinecarboxylic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017880.txt b/BAFG/MSBNK-BAFG-CSL23111017880.txt index 042f35b0956..b21fabf3f2e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017880.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017880.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(C)OC(=O)N1CCCCC1CCO CH$IUPAC: InChI=1S/C12H23NO3/c1-3-10(2)16-12(15)13-8-5-4-6-11(13)7-9-14/h10-11,14H,3-9H2,1-2H3 CH$LINK: CAS 119515-38-7 CH$LINK: INCHIKEY QLHULAHOXSSASE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001974; Organic compounds; Organoheterocyclic compounds; Piperidines; Piperidinecarboxylic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017881.txt b/BAFG/MSBNK-BAFG-CSL23111017881.txt index b4466302d44..71289b0694b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017881.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017881.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(C)OC(=O)N1CCCCC1CCO CH$IUPAC: InChI=1S/C12H23NO3/c1-3-10(2)16-12(15)13-8-5-4-6-11(13)7-9-14/h10-11,14H,3-9H2,1-2H3 CH$LINK: CAS 119515-38-7 CH$LINK: INCHIKEY QLHULAHOXSSASE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001974; Organic compounds; Organoheterocyclic compounds; Piperidines; Piperidinecarboxylic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017882.txt b/BAFG/MSBNK-BAFG-CSL23111017882.txt index 899d232262b..aef7190c662 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017882.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017882.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C(=O)OCC#C)OC1=CC=C(C=C1)OC2=C(C=C(C=N2)Cl)F CH$IUPAC: InChI=1S/C17H13ClFNO4/c1-3-8-22-17(21)11(2)23-13-4-6-14(7-5-13)24-16-15(19)9-12(18)10-20-16/h1,4-7,9-11H,8H2,2H3 CH$LINK: CAS 105512-06-9 CH$LINK: INCHIKEY JBDHZKLJNAIJNC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004677; Organic compounds; Benzenoids; Benzene and substituted derivatives; 2-phenoxypropionic acid esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017883.txt b/BAFG/MSBNK-BAFG-CSL23111017883.txt index fad9a107bb1..371350455cb 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017883.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017883.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C(=O)OCC#C)OC1=CC=C(C=C1)OC2=C(C=C(C=N2)Cl)F CH$IUPAC: InChI=1S/C17H13ClFNO4/c1-3-8-22-17(21)11(2)23-13-4-6-14(7-5-13)24-16-15(19)9-12(18)10-20-16/h1,4-7,9-11H,8H2,2H3 CH$LINK: CAS 105512-06-9 CH$LINK: INCHIKEY JBDHZKLJNAIJNC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004677; Organic compounds; Benzenoids; Benzene and substituted derivatives; 2-phenoxypropionic acid esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017884.txt b/BAFG/MSBNK-BAFG-CSL23111017884.txt index 13d3f03aeaa..f956b337506 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017884.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017884.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C(=O)OCC#C)OC1=CC=C(C=C1)OC2=C(C=C(C=N2)Cl)F CH$IUPAC: InChI=1S/C17H13ClFNO4/c1-3-8-22-17(21)11(2)23-13-4-6-14(7-5-13)24-16-15(19)9-12(18)10-20-16/h1,4-7,9-11H,8H2,2H3 CH$LINK: CAS 105512-06-9 CH$LINK: INCHIKEY JBDHZKLJNAIJNC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004677; Organic compounds; Benzenoids; Benzene and substituted derivatives; 2-phenoxypropionic acid esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017885.txt b/BAFG/MSBNK-BAFG-CSL23111017885.txt index 089a4cc6c85..52fb755d59e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017885.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017885.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C(=O)OCC#C)OC1=CC=C(C=C1)OC2=C(C=C(C=N2)Cl)F CH$IUPAC: InChI=1S/C17H13ClFNO4/c1-3-8-22-17(21)11(2)23-13-4-6-14(7-5-13)24-16-15(19)9-12(18)10-20-16/h1,4-7,9-11H,8H2,2H3 CH$LINK: CAS 105512-06-9 CH$LINK: INCHIKEY JBDHZKLJNAIJNC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004677; Organic compounds; Benzenoids; Benzene and substituted derivatives; 2-phenoxypropionic acid esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017886.txt b/BAFG/MSBNK-BAFG-CSL23111017886.txt index a156d3e97a6..712920bf4ff 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017886.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017886.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C(=O)OCC#C)OC1=CC=C(C=C1)OC2=C(C=C(C=N2)Cl)F CH$IUPAC: InChI=1S/C17H13ClFNO4/c1-3-8-22-17(21)11(2)23-13-4-6-14(7-5-13)24-16-15(19)9-12(18)10-20-16/h1,4-7,9-11H,8H2,2H3 CH$LINK: CAS 105512-06-9 CH$LINK: INCHIKEY JBDHZKLJNAIJNC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004677; Organic compounds; Benzenoids; Benzene and substituted derivatives; 2-phenoxypropionic acid esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017887.txt b/BAFG/MSBNK-BAFG-CSL23111017887.txt index af3e4a2cbbf..ab68039bd20 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017887.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017887.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C(=O)OCC#C)OC1=CC=C(C=C1)OC2=C(C=C(C=N2)Cl)F CH$IUPAC: InChI=1S/C17H13ClFNO4/c1-3-8-22-17(21)11(2)23-13-4-6-14(7-5-13)24-16-15(19)9-12(18)10-20-16/h1,4-7,9-11H,8H2,2H3 CH$LINK: CAS 105512-06-9 CH$LINK: INCHIKEY JBDHZKLJNAIJNC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004677; Organic compounds; Benzenoids; Benzene and substituted derivatives; 2-phenoxypropionic acid esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017888.txt b/BAFG/MSBNK-BAFG-CSL23111017888.txt index 7bc27563155..81b89df8e08 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017888.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017888.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C(=O)OCC#C)OC1=CC=C(C=C1)OC2=C(C=C(C=N2)Cl)F CH$IUPAC: InChI=1S/C17H13ClFNO4/c1-3-8-22-17(21)11(2)23-13-4-6-14(7-5-13)24-16-15(19)9-12(18)10-20-16/h1,4-7,9-11H,8H2,2H3 CH$LINK: CAS 105512-06-9 CH$LINK: INCHIKEY JBDHZKLJNAIJNC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004677; Organic compounds; Benzenoids; Benzene and substituted derivatives; 2-phenoxypropionic acid esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017889.txt b/BAFG/MSBNK-BAFG-CSL23111017889.txt index 2b8ec3a9ff8..3a0e054c5fa 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017889.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017889.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C(=O)OCC#C)OC1=CC=C(C=C1)OC2=C(C=C(C=N2)Cl)F CH$IUPAC: InChI=1S/C17H13ClFNO4/c1-3-8-22-17(21)11(2)23-13-4-6-14(7-5-13)24-16-15(19)9-12(18)10-20-16/h1,4-7,9-11H,8H2,2H3 CH$LINK: CAS 105512-06-9 CH$LINK: INCHIKEY JBDHZKLJNAIJNC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004677; Organic compounds; Benzenoids; Benzene and substituted derivatives; 2-phenoxypropionic acid esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017890.txt b/BAFG/MSBNK-BAFG-CSL23111017890.txt index fcce558aaac..3e1c8d328cc 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017890.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017890.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C(=O)OCC#C)OC1=CC=C(C=C1)OC2=C(C=C(C=N2)Cl)F CH$IUPAC: InChI=1S/C17H13ClFNO4/c1-3-8-22-17(21)11(2)23-13-4-6-14(7-5-13)24-16-15(19)9-12(18)10-20-16/h1,4-7,9-11H,8H2,2H3 CH$LINK: CAS 105512-06-9 CH$LINK: INCHIKEY JBDHZKLJNAIJNC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004677; Organic compounds; Benzenoids; Benzene and substituted derivatives; 2-phenoxypropionic acid esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017891.txt b/BAFG/MSBNK-BAFG-CSL23111017891.txt index 61a76fd07e5..93094b7714f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017891.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017891.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C(=O)OCC#C)OC1=CC=C(C=C1)OC2=C(C=C(C=N2)Cl)F CH$IUPAC: InChI=1S/C17H13ClFNO4/c1-3-8-22-17(21)11(2)23-13-4-6-14(7-5-13)24-16-15(19)9-12(18)10-20-16/h1,4-7,9-11H,8H2,2H3 CH$LINK: CAS 105512-06-9 CH$LINK: INCHIKEY JBDHZKLJNAIJNC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004677; Organic compounds; Benzenoids; Benzene and substituted derivatives; 2-phenoxypropionic acid esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017892.txt b/BAFG/MSBNK-BAFG-CSL23111017892.txt index 3abbef9d0a9..9285e90d37a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017892.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017892.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C(=O)OCC#C)OC1=CC=C(C=C1)OC2=C(C=C(C=N2)Cl)F CH$IUPAC: InChI=1S/C17H13ClFNO4/c1-3-8-22-17(21)11(2)23-13-4-6-14(7-5-13)24-16-15(19)9-12(18)10-20-16/h1,4-7,9-11H,8H2,2H3 CH$LINK: CAS 105512-06-9 CH$LINK: INCHIKEY JBDHZKLJNAIJNC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004677; Organic compounds; Benzenoids; Benzene and substituted derivatives; 2-phenoxypropionic acid esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017893.txt b/BAFG/MSBNK-BAFG-CSL23111017893.txt index 552626a9a34..3c9a1e2e721 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017893.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017893.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C(=O)OCC#C)OC1=CC=C(C=C1)OC2=C(C=C(C=N2)Cl)F CH$IUPAC: InChI=1S/C17H13ClFNO4/c1-3-8-22-17(21)11(2)23-13-4-6-14(7-5-13)24-16-15(19)9-12(18)10-20-16/h1,4-7,9-11H,8H2,2H3 CH$LINK: CAS 105512-06-9 CH$LINK: INCHIKEY JBDHZKLJNAIJNC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004677; Organic compounds; Benzenoids; Benzene and substituted derivatives; 2-phenoxypropionic acid esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017894.txt b/BAFG/MSBNK-BAFG-CSL23111017894.txt index 1aa519cd1a1..63270edb7cd 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017894.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017894.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C(=O)OCC#C)OC1=CC=C(C=C1)OC2=C(C=C(C=N2)Cl)F CH$IUPAC: InChI=1S/C17H13ClFNO4/c1-3-8-22-17(21)11(2)23-13-4-6-14(7-5-13)24-16-15(19)9-12(18)10-20-16/h1,4-7,9-11H,8H2,2H3 CH$LINK: CAS 105512-06-9 CH$LINK: INCHIKEY JBDHZKLJNAIJNC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004677; Organic compounds; Benzenoids; Benzene and substituted derivatives; 2-phenoxypropionic acid esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017895.txt b/BAFG/MSBNK-BAFG-CSL23111017895.txt index d45b954070c..e40027ac3f2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017895.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017895.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C(=O)OCC#C)OC1=CC=C(C=C1)OC2=C(C=C(C=N2)Cl)F CH$IUPAC: InChI=1S/C17H13ClFNO4/c1-3-8-22-17(21)11(2)23-13-4-6-14(7-5-13)24-16-15(19)9-12(18)10-20-16/h1,4-7,9-11H,8H2,2H3 CH$LINK: CAS 105512-06-9 CH$LINK: INCHIKEY JBDHZKLJNAIJNC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004677; Organic compounds; Benzenoids; Benzene and substituted derivatives; 2-phenoxypropionic acid esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017896.txt b/BAFG/MSBNK-BAFG-CSL23111017896.txt index cb7de542bea..3b6ff4a7fac 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017896.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017896.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C(=O)OCC#C)OC1=CC=C(C=C1)OC2=C(C=C(C=N2)Cl)F CH$IUPAC: InChI=1S/C17H13ClFNO4/c1-3-8-22-17(21)11(2)23-13-4-6-14(7-5-13)24-16-15(19)9-12(18)10-20-16/h1,4-7,9-11H,8H2,2H3 CH$LINK: CAS 105512-06-9 CH$LINK: INCHIKEY JBDHZKLJNAIJNC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004677; Organic compounds; Benzenoids; Benzene and substituted derivatives; 2-phenoxypropionic acid esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017897.txt b/BAFG/MSBNK-BAFG-CSL23111017897.txt index ed88a0eb1ed..a64148dd356 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017897.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017897.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C(=O)OCC#C)OC1=CC=C(C=C1)OC2=C(C=C(C=N2)Cl)F CH$IUPAC: InChI=1S/C17H13ClFNO4/c1-3-8-22-17(21)11(2)23-13-4-6-14(7-5-13)24-16-15(19)9-12(18)10-20-16/h1,4-7,9-11H,8H2,2H3 CH$LINK: CAS 105512-06-9 CH$LINK: INCHIKEY JBDHZKLJNAIJNC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004677; Organic compounds; Benzenoids; Benzene and substituted derivatives; 2-phenoxypropionic acid esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017898.txt b/BAFG/MSBNK-BAFG-CSL23111017898.txt index ae0ec83eb01..eaa0c0ecbf9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017898.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017898.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNC1=NC(=NC(=N1)N)Cl CH$IUPAC: InChI=1S/C5H8ClN5/c1-2-8-5-10-3(6)9-4(7)11-5/h2H2,1H3,(H3,7,8,9,10,11) CH$LINK: CAS 1007-28-9 CH$LINK: INCHIKEY IVENSCMCQBJAKW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001693; Organic compounds; Organoheterocyclic compounds; Triazines; Aminotriazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017899.txt b/BAFG/MSBNK-BAFG-CSL23111017899.txt index c7c90d15ce6..edb54657967 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017899.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017899.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNC1=NC(=NC(=N1)N)Cl CH$IUPAC: InChI=1S/C5H8ClN5/c1-2-8-5-10-3(6)9-4(7)11-5/h2H2,1H3,(H3,7,8,9,10,11) CH$LINK: CAS 1007-28-9 CH$LINK: INCHIKEY IVENSCMCQBJAKW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001693; Organic compounds; Organoheterocyclic compounds; Triazines; Aminotriazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017900.txt b/BAFG/MSBNK-BAFG-CSL23111017900.txt index 14689f2c9c4..74233280065 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017900.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017900.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNC1=NC(=NC(=N1)N)Cl CH$IUPAC: InChI=1S/C5H8ClN5/c1-2-8-5-10-3(6)9-4(7)11-5/h2H2,1H3,(H3,7,8,9,10,11) CH$LINK: CAS 1007-28-9 CH$LINK: INCHIKEY IVENSCMCQBJAKW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001693; Organic compounds; Organoheterocyclic compounds; Triazines; Aminotriazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017901.txt b/BAFG/MSBNK-BAFG-CSL23111017901.txt index 3794f6ceb61..9f4854bcd1c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017901.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017901.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNC1=NC(=NC(=N1)N)Cl CH$IUPAC: InChI=1S/C5H8ClN5/c1-2-8-5-10-3(6)9-4(7)11-5/h2H2,1H3,(H3,7,8,9,10,11) CH$LINK: CAS 1007-28-9 CH$LINK: INCHIKEY IVENSCMCQBJAKW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001693; Organic compounds; Organoheterocyclic compounds; Triazines; Aminotriazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017902.txt b/BAFG/MSBNK-BAFG-CSL23111017902.txt index ba93a28dcd2..a32aa2c041d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017902.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017902.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNC1=NC(=NC(=N1)N)Cl CH$IUPAC: InChI=1S/C5H8ClN5/c1-2-8-5-10-3(6)9-4(7)11-5/h2H2,1H3,(H3,7,8,9,10,11) CH$LINK: CAS 1007-28-9 CH$LINK: INCHIKEY IVENSCMCQBJAKW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001693; Organic compounds; Organoheterocyclic compounds; Triazines; Aminotriazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017903.txt b/BAFG/MSBNK-BAFG-CSL23111017903.txt index 7136d4d01fa..e7d1c59e2a6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017903.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017903.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNC1=NC(=NC(=N1)N)Cl CH$IUPAC: InChI=1S/C5H8ClN5/c1-2-8-5-10-3(6)9-4(7)11-5/h2H2,1H3,(H3,7,8,9,10,11) CH$LINK: CAS 1007-28-9 CH$LINK: INCHIKEY IVENSCMCQBJAKW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001693; Organic compounds; Organoheterocyclic compounds; Triazines; Aminotriazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017904.txt b/BAFG/MSBNK-BAFG-CSL23111017904.txt index 6f7c89ac393..ac086d0b64c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017904.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017904.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNC1=NC(=NC(=N1)N)Cl CH$IUPAC: InChI=1S/C5H8ClN5/c1-2-8-5-10-3(6)9-4(7)11-5/h2H2,1H3,(H3,7,8,9,10,11) CH$LINK: CAS 1007-28-9 CH$LINK: INCHIKEY IVENSCMCQBJAKW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001693; Organic compounds; Organoheterocyclic compounds; Triazines; Aminotriazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017905.txt b/BAFG/MSBNK-BAFG-CSL23111017905.txt index e52004be4f6..b079b583424 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017905.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017905.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNC1=NC(=NC(=N1)N)Cl CH$IUPAC: InChI=1S/C5H8ClN5/c1-2-8-5-10-3(6)9-4(7)11-5/h2H2,1H3,(H3,7,8,9,10,11) CH$LINK: CAS 1007-28-9 CH$LINK: INCHIKEY IVENSCMCQBJAKW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001693; Organic compounds; Organoheterocyclic compounds; Triazines; Aminotriazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017906.txt b/BAFG/MSBNK-BAFG-CSL23111017906.txt index 8195698c0a8..dfea191583d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017906.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017906.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNC1=NC(=NC(=N1)N)Cl CH$IUPAC: InChI=1S/C5H8ClN5/c1-2-8-5-10-3(6)9-4(7)11-5/h2H2,1H3,(H3,7,8,9,10,11) CH$LINK: CAS 1007-28-9 CH$LINK: INCHIKEY IVENSCMCQBJAKW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001693; Organic compounds; Organoheterocyclic compounds; Triazines; Aminotriazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017907.txt b/BAFG/MSBNK-BAFG-CSL23111017907.txt index 1084d0462f3..920583c5a3a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017907.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017907.txt @@ -15,6 +15,7 @@ CH$SMILES: CNC(=O)CSP(=O)(OC)OC CH$IUPAC: InChI=1S/C5H12NO4PS/c1-6-5(7)4-12-11(8,9-2)10-3/h4H2,1-3H3,(H,6,7) CH$LINK: CAS 1113-02-6 CH$LINK: INCHIKEY PZXOQEXFMJCDPG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001093; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Carboxylic acid derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017908.txt b/BAFG/MSBNK-BAFG-CSL23111017908.txt index 2778ca19c7b..a09810c67b3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017908.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017908.txt @@ -15,6 +15,7 @@ CH$SMILES: CNC(=O)CSP(=O)(OC)OC CH$IUPAC: InChI=1S/C5H12NO4PS/c1-6-5(7)4-12-11(8,9-2)10-3/h4H2,1-3H3,(H,6,7) CH$LINK: CAS 1113-02-6 CH$LINK: INCHIKEY PZXOQEXFMJCDPG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001093; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Carboxylic acid derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017909.txt b/BAFG/MSBNK-BAFG-CSL23111017909.txt index 8a447b9687b..6ba909d13e9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017909.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017909.txt @@ -15,6 +15,7 @@ CH$SMILES: CNC(=O)CSP(=O)(OC)OC CH$IUPAC: InChI=1S/C5H12NO4PS/c1-6-5(7)4-12-11(8,9-2)10-3/h4H2,1-3H3,(H,6,7) CH$LINK: CAS 1113-02-6 CH$LINK: INCHIKEY PZXOQEXFMJCDPG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001093; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Carboxylic acid derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017910.txt b/BAFG/MSBNK-BAFG-CSL23111017910.txt index fcf86a61498..073f34f8537 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017910.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017910.txt @@ -15,6 +15,7 @@ CH$SMILES: CNC(=O)CSP(=O)(OC)OC CH$IUPAC: InChI=1S/C5H12NO4PS/c1-6-5(7)4-12-11(8,9-2)10-3/h4H2,1-3H3,(H,6,7) CH$LINK: CAS 1113-02-6 CH$LINK: INCHIKEY PZXOQEXFMJCDPG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001093; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Carboxylic acid derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017911.txt b/BAFG/MSBNK-BAFG-CSL23111017911.txt index 3f528756660..9642a1fe0a8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017911.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017911.txt @@ -15,6 +15,7 @@ CH$SMILES: CNC(=O)CSP(=O)(OC)OC CH$IUPAC: InChI=1S/C5H12NO4PS/c1-6-5(7)4-12-11(8,9-2)10-3/h4H2,1-3H3,(H,6,7) CH$LINK: CAS 1113-02-6 CH$LINK: INCHIKEY PZXOQEXFMJCDPG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001093; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Carboxylic acid derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017912.txt b/BAFG/MSBNK-BAFG-CSL23111017912.txt index be40fc3e1e7..ce947c717f6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017912.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017912.txt @@ -15,6 +15,7 @@ CH$SMILES: CNC(=O)CSP(=O)(OC)OC CH$IUPAC: InChI=1S/C5H12NO4PS/c1-6-5(7)4-12-11(8,9-2)10-3/h4H2,1-3H3,(H,6,7) CH$LINK: CAS 1113-02-6 CH$LINK: INCHIKEY PZXOQEXFMJCDPG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001093; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Carboxylic acid derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017913.txt b/BAFG/MSBNK-BAFG-CSL23111017913.txt index 7eff4053f48..a3e9416a94d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017913.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017913.txt @@ -15,6 +15,7 @@ CH$SMILES: CNC(=O)CSP(=O)(OC)OC CH$IUPAC: InChI=1S/C5H12NO4PS/c1-6-5(7)4-12-11(8,9-2)10-3/h4H2,1-3H3,(H,6,7) CH$LINK: CAS 1113-02-6 CH$LINK: INCHIKEY PZXOQEXFMJCDPG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001093; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Carboxylic acid derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017914.txt b/BAFG/MSBNK-BAFG-CSL23111017914.txt index 39f91e8425c..be1ac86316b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017914.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017914.txt @@ -15,6 +15,7 @@ CH$SMILES: CNC(=O)CSP(=O)(OC)OC CH$IUPAC: InChI=1S/C5H12NO4PS/c1-6-5(7)4-12-11(8,9-2)10-3/h4H2,1-3H3,(H,6,7) CH$LINK: CAS 1113-02-6 CH$LINK: INCHIKEY PZXOQEXFMJCDPG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001093; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Carboxylic acid derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017915.txt b/BAFG/MSBNK-BAFG-CSL23111017915.txt index 3692f8510f0..e7a62791018 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017915.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017915.txt @@ -15,6 +15,7 @@ CH$SMILES: CNC(=O)CSP(=O)(OC)OC CH$IUPAC: InChI=1S/C5H12NO4PS/c1-6-5(7)4-12-11(8,9-2)10-3/h4H2,1-3H3,(H,6,7) CH$LINK: CAS 1113-02-6 CH$LINK: INCHIKEY PZXOQEXFMJCDPG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001093; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Carboxylic acid derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017916.txt b/BAFG/MSBNK-BAFG-CSL23111017916.txt index 9ea9e3863b2..72913a9c6e7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017916.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017916.txt @@ -15,6 +15,7 @@ CH$SMILES: CNC(=O)CSP(=O)(OC)OC CH$IUPAC: InChI=1S/C5H12NO4PS/c1-6-5(7)4-12-11(8,9-2)10-3/h4H2,1-3H3,(H,6,7) CH$LINK: CAS 1113-02-6 CH$LINK: INCHIKEY PZXOQEXFMJCDPG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001093; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Carboxylic acid derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017917.txt b/BAFG/MSBNK-BAFG-CSL23111017917.txt index dd5a1e1a6a2..9f89ad8a719 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017917.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017917.txt @@ -15,6 +15,7 @@ CH$SMILES: CNC(=O)CSP(=O)(OC)OC CH$IUPAC: InChI=1S/C5H12NO4PS/c1-6-5(7)4-12-11(8,9-2)10-3/h4H2,1-3H3,(H,6,7) CH$LINK: CAS 1113-02-6 CH$LINK: INCHIKEY PZXOQEXFMJCDPG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001093; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Carboxylic acid derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017918.txt b/BAFG/MSBNK-BAFG-CSL23111017918.txt index 97859287943..30526161484 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017918.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017918.txt @@ -15,6 +15,7 @@ CH$SMILES: CNC(=O)CSP(=O)(OC)OC CH$IUPAC: InChI=1S/C5H12NO4PS/c1-6-5(7)4-12-11(8,9-2)10-3/h4H2,1-3H3,(H,6,7) CH$LINK: CAS 1113-02-6 CH$LINK: INCHIKEY PZXOQEXFMJCDPG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001093; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Carboxylic acid derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017919.txt b/BAFG/MSBNK-BAFG-CSL23111017919.txt index cd5cdddc46c..3088c2724e9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017919.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017919.txt @@ -15,6 +15,7 @@ CH$SMILES: CNC(=O)CSP(=O)(OC)OC CH$IUPAC: InChI=1S/C5H12NO4PS/c1-6-5(7)4-12-11(8,9-2)10-3/h4H2,1-3H3,(H,6,7) CH$LINK: CAS 1113-02-6 CH$LINK: INCHIKEY PZXOQEXFMJCDPG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001093; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Carboxylic acid derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017920.txt b/BAFG/MSBNK-BAFG-CSL23111017920.txt index ebf45e15dc9..6b230b08fbf 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017920.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017920.txt @@ -15,6 +15,7 @@ CH$SMILES: CNC(=O)CSP(=O)(OC)OC CH$IUPAC: InChI=1S/C5H12NO4PS/c1-6-5(7)4-12-11(8,9-2)10-3/h4H2,1-3H3,(H,6,7) CH$LINK: CAS 1113-02-6 CH$LINK: INCHIKEY PZXOQEXFMJCDPG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001093; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Carboxylic acid derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017921.txt b/BAFG/MSBNK-BAFG-CSL23111017921.txt index b6377171dd2..c32f53594d2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017921.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017921.txt @@ -15,6 +15,7 @@ CH$SMILES: CNC(=O)CSP(=O)(OC)OC CH$IUPAC: InChI=1S/C5H12NO4PS/c1-6-5(7)4-12-11(8,9-2)10-3/h4H2,1-3H3,(H,6,7) CH$LINK: CAS 1113-02-6 CH$LINK: INCHIKEY PZXOQEXFMJCDPG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001093; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Carboxylic acid derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017922.txt b/BAFG/MSBNK-BAFG-CSL23111017922.txt index fc53186ca55..213d0c6d54f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017922.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017922.txt @@ -15,6 +15,7 @@ CH$SMILES: CNC(=O)CSP(=O)(OC)OC CH$IUPAC: InChI=1S/C5H12NO4PS/c1-6-5(7)4-12-11(8,9-2)10-3/h4H2,1-3H3,(H,6,7) CH$LINK: CAS 1113-02-6 CH$LINK: INCHIKEY PZXOQEXFMJCDPG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001093; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Carboxylic acid derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017923.txt b/BAFG/MSBNK-BAFG-CSL23111017923.txt index 452d526f213..159c5e2b4dc 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017923.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017923.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)C1=CC=C(C=C1)C(CCCN2CCC(CC2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O)O CH$IUPAC: InChI=1S/C32H41NO2/c1-31(2,3)26-18-16-25(17-19-26)30(34)15-10-22-33-23-20-29(21-24-33)32(35,27-11-6-4-7-12-27)28-13-8-5-9-14-28/h4-9,11-14,16-19,29-30,34-35H,10,15,20-24H2,1-3H3 CH$LINK: CAS 50679-08-8 CH$LINK: INCHIKEY GUGOEEXESWIERI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017924.txt b/BAFG/MSBNK-BAFG-CSL23111017924.txt index 21d6c12e4fd..9f0be2c09ca 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017924.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017924.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)C1=CC=C(C=C1)C(CCCN2CCC(CC2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O)O CH$IUPAC: InChI=1S/C32H41NO2/c1-31(2,3)26-18-16-25(17-19-26)30(34)15-10-22-33-23-20-29(21-24-33)32(35,27-11-6-4-7-12-27)28-13-8-5-9-14-28/h4-9,11-14,16-19,29-30,34-35H,10,15,20-24H2,1-3H3 CH$LINK: CAS 50679-08-8 CH$LINK: INCHIKEY GUGOEEXESWIERI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017925.txt b/BAFG/MSBNK-BAFG-CSL23111017925.txt index 7e9acf9b920..232fc50cf75 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017925.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017925.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)C1=CC=C(C=C1)C(CCCN2CCC(CC2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O)O CH$IUPAC: InChI=1S/C32H41NO2/c1-31(2,3)26-18-16-25(17-19-26)30(34)15-10-22-33-23-20-29(21-24-33)32(35,27-11-6-4-7-12-27)28-13-8-5-9-14-28/h4-9,11-14,16-19,29-30,34-35H,10,15,20-24H2,1-3H3 CH$LINK: CAS 50679-08-8 CH$LINK: INCHIKEY GUGOEEXESWIERI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017926.txt b/BAFG/MSBNK-BAFG-CSL23111017926.txt index 56b70311f8c..c411f783395 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017926.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017926.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)C1=CC=C(C=C1)C(CCCN2CCC(CC2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O)O CH$IUPAC: InChI=1S/C32H41NO2/c1-31(2,3)26-18-16-25(17-19-26)30(34)15-10-22-33-23-20-29(21-24-33)32(35,27-11-6-4-7-12-27)28-13-8-5-9-14-28/h4-9,11-14,16-19,29-30,34-35H,10,15,20-24H2,1-3H3 CH$LINK: CAS 50679-08-8 CH$LINK: INCHIKEY GUGOEEXESWIERI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017927.txt b/BAFG/MSBNK-BAFG-CSL23111017927.txt index 3a0ec20c7e6..4b95145e736 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017927.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017927.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)C1=CC=C(C=C1)C(CCCN2CCC(CC2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O)O CH$IUPAC: InChI=1S/C32H41NO2/c1-31(2,3)26-18-16-25(17-19-26)30(34)15-10-22-33-23-20-29(21-24-33)32(35,27-11-6-4-7-12-27)28-13-8-5-9-14-28/h4-9,11-14,16-19,29-30,34-35H,10,15,20-24H2,1-3H3 CH$LINK: CAS 50679-08-8 CH$LINK: INCHIKEY GUGOEEXESWIERI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017928.txt b/BAFG/MSBNK-BAFG-CSL23111017928.txt index dff872ed468..1fba4b66e48 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017928.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017928.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)C1=CC=C(C=C1)C(CCCN2CCC(CC2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O)O CH$IUPAC: InChI=1S/C32H41NO2/c1-31(2,3)26-18-16-25(17-19-26)30(34)15-10-22-33-23-20-29(21-24-33)32(35,27-11-6-4-7-12-27)28-13-8-5-9-14-28/h4-9,11-14,16-19,29-30,34-35H,10,15,20-24H2,1-3H3 CH$LINK: CAS 50679-08-8 CH$LINK: INCHIKEY GUGOEEXESWIERI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017929.txt b/BAFG/MSBNK-BAFG-CSL23111017929.txt index 1feb3982c6e..1c4171182d8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017929.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017929.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)C1=CC=C(C=C1)C(CCCN2CCC(CC2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O)O CH$IUPAC: InChI=1S/C32H41NO2/c1-31(2,3)26-18-16-25(17-19-26)30(34)15-10-22-33-23-20-29(21-24-33)32(35,27-11-6-4-7-12-27)28-13-8-5-9-14-28/h4-9,11-14,16-19,29-30,34-35H,10,15,20-24H2,1-3H3 CH$LINK: CAS 50679-08-8 CH$LINK: INCHIKEY GUGOEEXESWIERI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017930.txt b/BAFG/MSBNK-BAFG-CSL23111017930.txt index cd128d30975..99fac9b51a6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017930.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017930.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)C1=CC=C(C=C1)C(CCCN2CCC(CC2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O)O CH$IUPAC: InChI=1S/C32H41NO2/c1-31(2,3)26-18-16-25(17-19-26)30(34)15-10-22-33-23-20-29(21-24-33)32(35,27-11-6-4-7-12-27)28-13-8-5-9-14-28/h4-9,11-14,16-19,29-30,34-35H,10,15,20-24H2,1-3H3 CH$LINK: CAS 50679-08-8 CH$LINK: INCHIKEY GUGOEEXESWIERI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017931.txt b/BAFG/MSBNK-BAFG-CSL23111017931.txt index 6c9d154998e..a4f3c16040f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017931.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017931.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)C1=CC=C(C=C1)C(CCCN2CCC(CC2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O)O CH$IUPAC: InChI=1S/C32H41NO2/c1-31(2,3)26-18-16-25(17-19-26)30(34)15-10-22-33-23-20-29(21-24-33)32(35,27-11-6-4-7-12-27)28-13-8-5-9-14-28/h4-9,11-14,16-19,29-30,34-35H,10,15,20-24H2,1-3H3 CH$LINK: CAS 50679-08-8 CH$LINK: INCHIKEY GUGOEEXESWIERI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017932.txt b/BAFG/MSBNK-BAFG-CSL23111017932.txt index a7f5b486d1c..9ba24ac09cd 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017932.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017932.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)C1=CC=C(C=C1)C(CCCN2CCC(CC2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O)O CH$IUPAC: InChI=1S/C32H41NO2/c1-31(2,3)26-18-16-25(17-19-26)30(34)15-10-22-33-23-20-29(21-24-33)32(35,27-11-6-4-7-12-27)28-13-8-5-9-14-28/h4-9,11-14,16-19,29-30,34-35H,10,15,20-24H2,1-3H3 CH$LINK: CAS 50679-08-8 CH$LINK: INCHIKEY GUGOEEXESWIERI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017933.txt b/BAFG/MSBNK-BAFG-CSL23111017933.txt index 2f4250a3290..f71f796c5a2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017933.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017933.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)C1=CC=C(C=C1)C(CCCN2CCC(CC2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O)O CH$IUPAC: InChI=1S/C32H41NO2/c1-31(2,3)26-18-16-25(17-19-26)30(34)15-10-22-33-23-20-29(21-24-33)32(35,27-11-6-4-7-12-27)28-13-8-5-9-14-28/h4-9,11-14,16-19,29-30,34-35H,10,15,20-24H2,1-3H3 CH$LINK: CAS 50679-08-8 CH$LINK: INCHIKEY GUGOEEXESWIERI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017934.txt b/BAFG/MSBNK-BAFG-CSL23111017934.txt index 91273a94fc8..9af692093dc 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017934.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017934.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)C1=CC=C(C=C1)C(CCCN2CCC(CC2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O)O CH$IUPAC: InChI=1S/C32H41NO2/c1-31(2,3)26-18-16-25(17-19-26)30(34)15-10-22-33-23-20-29(21-24-33)32(35,27-11-6-4-7-12-27)28-13-8-5-9-14-28/h4-9,11-14,16-19,29-30,34-35H,10,15,20-24H2,1-3H3 CH$LINK: CAS 50679-08-8 CH$LINK: INCHIKEY GUGOEEXESWIERI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017935.txt b/BAFG/MSBNK-BAFG-CSL23111017935.txt index 8febe5869ba..f49511921b7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017935.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017935.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)C1=CC=C(C=C1)C(CCCN2CCC(CC2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O)O CH$IUPAC: InChI=1S/C32H41NO2/c1-31(2,3)26-18-16-25(17-19-26)30(34)15-10-22-33-23-20-29(21-24-33)32(35,27-11-6-4-7-12-27)28-13-8-5-9-14-28/h4-9,11-14,16-19,29-30,34-35H,10,15,20-24H2,1-3H3 CH$LINK: CAS 50679-08-8 CH$LINK: INCHIKEY GUGOEEXESWIERI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017936.txt b/BAFG/MSBNK-BAFG-CSL23111017936.txt index eb742dec8b8..d942b64b09d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017936.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017936.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)C1=CC=C(C=C1)C(CCCN2CCC(CC2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O)O CH$IUPAC: InChI=1S/C32H41NO2/c1-31(2,3)26-18-16-25(17-19-26)30(34)15-10-22-33-23-20-29(21-24-33)32(35,27-11-6-4-7-12-27)28-13-8-5-9-14-28/h4-9,11-14,16-19,29-30,34-35H,10,15,20-24H2,1-3H3 CH$LINK: CAS 50679-08-8 CH$LINK: INCHIKEY GUGOEEXESWIERI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017937.txt b/BAFG/MSBNK-BAFG-CSL23111017937.txt index ed5aaa293e2..f56806adc64 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017937.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017937.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)C1=CC=C(C=C1)C(CCCN2CCC(CC2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O)O CH$IUPAC: InChI=1S/C32H41NO2/c1-31(2,3)26-18-16-25(17-19-26)30(34)15-10-22-33-23-20-29(21-24-33)32(35,27-11-6-4-7-12-27)28-13-8-5-9-14-28/h4-9,11-14,16-19,29-30,34-35H,10,15,20-24H2,1-3H3 CH$LINK: CAS 50679-08-8 CH$LINK: INCHIKEY GUGOEEXESWIERI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017938.txt b/BAFG/MSBNK-BAFG-CSL23111017938.txt index 9ba3ae39885..f318c0e465c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017938.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017938.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)C1=CC=C(C=C1)C(CCCN2CCC(CC2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O)O CH$IUPAC: InChI=1S/C32H41NO2/c1-31(2,3)26-18-16-25(17-19-26)30(34)15-10-22-33-23-20-29(21-24-33)32(35,27-11-6-4-7-12-27)28-13-8-5-9-14-28/h4-9,11-14,16-19,29-30,34-35H,10,15,20-24H2,1-3H3 CH$LINK: CAS 50679-08-8 CH$LINK: INCHIKEY GUGOEEXESWIERI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017939.txt b/BAFG/MSBNK-BAFG-CSL23111017939.txt index f2a75d9998d..17f83ef9240 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017939.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017939.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C(=O)NC1=CC(=C(C=C1)OC)Cl CH$IUPAC: InChI=1S/C10H13ClN2O2/c1-13(2)10(14)12-7-4-5-9(15-3)8(11)6-7/h4-6H,1-3H3,(H,12,14) CH$LINK: CAS 19937-59-8 CH$LINK: INCHIKEY DSRNRYQBBJQVCW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017940.txt b/BAFG/MSBNK-BAFG-CSL23111017940.txt index f6310c7266b..33a4c3c1138 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017940.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017940.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C(=O)NC1=CC(=C(C=C1)OC)Cl CH$IUPAC: InChI=1S/C10H13ClN2O2/c1-13(2)10(14)12-7-4-5-9(15-3)8(11)6-7/h4-6H,1-3H3,(H,12,14) CH$LINK: CAS 19937-59-8 CH$LINK: INCHIKEY DSRNRYQBBJQVCW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017941.txt b/BAFG/MSBNK-BAFG-CSL23111017941.txt index 8c6e9d3a470..0243f61a44d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017941.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017941.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C(=O)NC1=CC(=C(C=C1)OC)Cl CH$IUPAC: InChI=1S/C10H13ClN2O2/c1-13(2)10(14)12-7-4-5-9(15-3)8(11)6-7/h4-6H,1-3H3,(H,12,14) CH$LINK: CAS 19937-59-8 CH$LINK: INCHIKEY DSRNRYQBBJQVCW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017942.txt b/BAFG/MSBNK-BAFG-CSL23111017942.txt index b6905607d21..a471bfb1063 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017942.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017942.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C(=O)NC1=CC(=C(C=C1)OC)Cl CH$IUPAC: InChI=1S/C10H13ClN2O2/c1-13(2)10(14)12-7-4-5-9(15-3)8(11)6-7/h4-6H,1-3H3,(H,12,14) CH$LINK: CAS 19937-59-8 CH$LINK: INCHIKEY DSRNRYQBBJQVCW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017943.txt b/BAFG/MSBNK-BAFG-CSL23111017943.txt index 3f14795b2c2..8ccf139b09b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017943.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017943.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C(=O)NC1=CC(=C(C=C1)OC)Cl CH$IUPAC: InChI=1S/C10H13ClN2O2/c1-13(2)10(14)12-7-4-5-9(15-3)8(11)6-7/h4-6H,1-3H3,(H,12,14) CH$LINK: CAS 19937-59-8 CH$LINK: INCHIKEY DSRNRYQBBJQVCW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017944.txt b/BAFG/MSBNK-BAFG-CSL23111017944.txt index 64a0b86110b..8768977942c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017944.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017944.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C(=O)NC1=CC(=C(C=C1)OC)Cl CH$IUPAC: InChI=1S/C10H13ClN2O2/c1-13(2)10(14)12-7-4-5-9(15-3)8(11)6-7/h4-6H,1-3H3,(H,12,14) CH$LINK: CAS 19937-59-8 CH$LINK: INCHIKEY DSRNRYQBBJQVCW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017945.txt b/BAFG/MSBNK-BAFG-CSL23111017945.txt index d1e181eeeeb..c0733318818 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017945.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017945.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C(=O)NC1=CC(=C(C=C1)OC)Cl CH$IUPAC: InChI=1S/C10H13ClN2O2/c1-13(2)10(14)12-7-4-5-9(15-3)8(11)6-7/h4-6H,1-3H3,(H,12,14) CH$LINK: CAS 19937-59-8 CH$LINK: INCHIKEY DSRNRYQBBJQVCW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017946.txt b/BAFG/MSBNK-BAFG-CSL23111017946.txt index 58b83bc1e3c..803f6fda265 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017946.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017946.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C(=O)NC1=CC(=C(C=C1)OC)Cl CH$IUPAC: InChI=1S/C10H13ClN2O2/c1-13(2)10(14)12-7-4-5-9(15-3)8(11)6-7/h4-6H,1-3H3,(H,12,14) CH$LINK: CAS 19937-59-8 CH$LINK: INCHIKEY DSRNRYQBBJQVCW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017947.txt b/BAFG/MSBNK-BAFG-CSL23111017947.txt index be90c8346f5..2a6ffdb6e81 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017947.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017947.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C(=O)NC1=CC(=C(C=C1)OC)Cl CH$IUPAC: InChI=1S/C10H13ClN2O2/c1-13(2)10(14)12-7-4-5-9(15-3)8(11)6-7/h4-6H,1-3H3,(H,12,14) CH$LINK: CAS 19937-59-8 CH$LINK: INCHIKEY DSRNRYQBBJQVCW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017948.txt b/BAFG/MSBNK-BAFG-CSL23111017948.txt index c9c4e98450a..a68fcde7b20 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017948.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017948.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C(=O)NC1=CC(=C(C=C1)OC)Cl CH$IUPAC: InChI=1S/C10H13ClN2O2/c1-13(2)10(14)12-7-4-5-9(15-3)8(11)6-7/h4-6H,1-3H3,(H,12,14) CH$LINK: CAS 19937-59-8 CH$LINK: INCHIKEY DSRNRYQBBJQVCW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017949.txt b/BAFG/MSBNK-BAFG-CSL23111017949.txt index 88bc4fd54a7..178096341e2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017949.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017949.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)C1(C(=O)NC(=N1)C2=C(C=C(C=N2)COC)C(=O)O)C CH$IUPAC: InChI=1S/C15H19N3O4/c1-8(2)15(3)14(21)17-12(18-15)11-10(13(19)20)5-9(6-16-11)7-22-4/h5-6,8H,7H2,1-4H3,(H,19,20)(H,17,18,21) CH$LINK: CAS 114311-32-9 CH$LINK: INCHIKEY NUPJIGQFXCQJBK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017950.txt b/BAFG/MSBNK-BAFG-CSL23111017950.txt index 8dba5756578..96183366055 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017950.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017950.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)C1(C(=O)NC(=N1)C2=C(C=C(C=N2)COC)C(=O)O)C CH$IUPAC: InChI=1S/C15H19N3O4/c1-8(2)15(3)14(21)17-12(18-15)11-10(13(19)20)5-9(6-16-11)7-22-4/h5-6,8H,7H2,1-4H3,(H,19,20)(H,17,18,21) CH$LINK: CAS 114311-32-9 CH$LINK: INCHIKEY NUPJIGQFXCQJBK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017951.txt b/BAFG/MSBNK-BAFG-CSL23111017951.txt index 08fe15212ad..b0e6603a328 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017951.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017951.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)C1(C(=O)NC(=N1)C2=C(C=C(C=N2)COC)C(=O)O)C CH$IUPAC: InChI=1S/C15H19N3O4/c1-8(2)15(3)14(21)17-12(18-15)11-10(13(19)20)5-9(6-16-11)7-22-4/h5-6,8H,7H2,1-4H3,(H,19,20)(H,17,18,21) CH$LINK: CAS 114311-32-9 CH$LINK: INCHIKEY NUPJIGQFXCQJBK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017952.txt b/BAFG/MSBNK-BAFG-CSL23111017952.txt index 918c215e57b..ef1528e80f3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017952.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017952.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)C1(C(=O)NC(=N1)C2=C(C=C(C=N2)COC)C(=O)O)C CH$IUPAC: InChI=1S/C15H19N3O4/c1-8(2)15(3)14(21)17-12(18-15)11-10(13(19)20)5-9(6-16-11)7-22-4/h5-6,8H,7H2,1-4H3,(H,19,20)(H,17,18,21) CH$LINK: CAS 114311-32-9 CH$LINK: INCHIKEY NUPJIGQFXCQJBK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017953.txt b/BAFG/MSBNK-BAFG-CSL23111017953.txt index 279c8990a10..5de62ce55eb 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017953.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017953.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)C1(C(=O)NC(=N1)C2=C(C=C(C=N2)COC)C(=O)O)C CH$IUPAC: InChI=1S/C15H19N3O4/c1-8(2)15(3)14(21)17-12(18-15)11-10(13(19)20)5-9(6-16-11)7-22-4/h5-6,8H,7H2,1-4H3,(H,19,20)(H,17,18,21) CH$LINK: CAS 114311-32-9 CH$LINK: INCHIKEY NUPJIGQFXCQJBK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017954.txt b/BAFG/MSBNK-BAFG-CSL23111017954.txt index f23a1da3def..a039d6e8c1d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017954.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017954.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)C1(C(=O)NC(=N1)C2=C(C=C(C=N2)COC)C(=O)O)C CH$IUPAC: InChI=1S/C15H19N3O4/c1-8(2)15(3)14(21)17-12(18-15)11-10(13(19)20)5-9(6-16-11)7-22-4/h5-6,8H,7H2,1-4H3,(H,19,20)(H,17,18,21) CH$LINK: CAS 114311-32-9 CH$LINK: INCHIKEY NUPJIGQFXCQJBK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017955.txt b/BAFG/MSBNK-BAFG-CSL23111017955.txt index 716d849e293..7b39984f51c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017955.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017955.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)C1(C(=O)NC(=N1)C2=C(C=C(C=N2)COC)C(=O)O)C CH$IUPAC: InChI=1S/C15H19N3O4/c1-8(2)15(3)14(21)17-12(18-15)11-10(13(19)20)5-9(6-16-11)7-22-4/h5-6,8H,7H2,1-4H3,(H,19,20)(H,17,18,21) CH$LINK: CAS 114311-32-9 CH$LINK: INCHIKEY NUPJIGQFXCQJBK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017956.txt b/BAFG/MSBNK-BAFG-CSL23111017956.txt index b76bd843ae4..8af8626f0a9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017956.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017956.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)C1(C(=O)NC(=N1)C2=C(C=C(C=N2)COC)C(=O)O)C CH$IUPAC: InChI=1S/C15H19N3O4/c1-8(2)15(3)14(21)17-12(18-15)11-10(13(19)20)5-9(6-16-11)7-22-4/h5-6,8H,7H2,1-4H3,(H,19,20)(H,17,18,21) CH$LINK: CAS 114311-32-9 CH$LINK: INCHIKEY NUPJIGQFXCQJBK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017957.txt b/BAFG/MSBNK-BAFG-CSL23111017957.txt index 8d33e3db943..26dd84521ca 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017957.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017957.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)C1(C(=O)NC(=N1)C2=C(C=C(C=N2)COC)C(=O)O)C CH$IUPAC: InChI=1S/C15H19N3O4/c1-8(2)15(3)14(21)17-12(18-15)11-10(13(19)20)5-9(6-16-11)7-22-4/h5-6,8H,7H2,1-4H3,(H,19,20)(H,17,18,21) CH$LINK: CAS 114311-32-9 CH$LINK: INCHIKEY NUPJIGQFXCQJBK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017958.txt b/BAFG/MSBNK-BAFG-CSL23111017958.txt index 14c3beb0a8e..25c8811a767 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017958.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017958.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)C1(C(=O)NC(=N1)C2=C(C=C(C=N2)COC)C(=O)O)C CH$IUPAC: InChI=1S/C15H19N3O4/c1-8(2)15(3)14(21)17-12(18-15)11-10(13(19)20)5-9(6-16-11)7-22-4/h5-6,8H,7H2,1-4H3,(H,19,20)(H,17,18,21) CH$LINK: CAS 114311-32-9 CH$LINK: INCHIKEY NUPJIGQFXCQJBK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017959.txt b/BAFG/MSBNK-BAFG-CSL23111017959.txt index ddb121f80c6..57faa8ff288 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017959.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017959.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)C1(C(=O)NC(=N1)C2=C(C=C(C=N2)COC)C(=O)O)C CH$IUPAC: InChI=1S/C15H19N3O4/c1-8(2)15(3)14(21)17-12(18-15)11-10(13(19)20)5-9(6-16-11)7-22-4/h5-6,8H,7H2,1-4H3,(H,19,20)(H,17,18,21) CH$LINK: CAS 114311-32-9 CH$LINK: INCHIKEY NUPJIGQFXCQJBK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017960.txt b/BAFG/MSBNK-BAFG-CSL23111017960.txt index 397ff90090e..78c14466eb5 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017960.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017960.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)C1(C(=O)NC(=N1)C2=C(C=C(C=N2)COC)C(=O)O)C CH$IUPAC: InChI=1S/C15H19N3O4/c1-8(2)15(3)14(21)17-12(18-15)11-10(13(19)20)5-9(6-16-11)7-22-4/h5-6,8H,7H2,1-4H3,(H,19,20)(H,17,18,21) CH$LINK: CAS 114311-32-9 CH$LINK: INCHIKEY NUPJIGQFXCQJBK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017961.txt b/BAFG/MSBNK-BAFG-CSL23111017961.txt index f33bd1eab17..76e20887d3b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017961.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017961.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)C1(C(=O)NC(=N1)C2=C(C=C(C=N2)COC)C(=O)O)C CH$IUPAC: InChI=1S/C15H19N3O4/c1-8(2)15(3)14(21)17-12(18-15)11-10(13(19)20)5-9(6-16-11)7-22-4/h5-6,8H,7H2,1-4H3,(H,19,20)(H,17,18,21) CH$LINK: CAS 114311-32-9 CH$LINK: INCHIKEY NUPJIGQFXCQJBK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017962.txt b/BAFG/MSBNK-BAFG-CSL23111017962.txt index 3e199316d46..f55e6d757e4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017962.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017962.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)C1(C(=O)NC(=N1)C2=C(C=C(C=N2)COC)C(=O)O)C CH$IUPAC: InChI=1S/C15H19N3O4/c1-8(2)15(3)14(21)17-12(18-15)11-10(13(19)20)5-9(6-16-11)7-22-4/h5-6,8H,7H2,1-4H3,(H,19,20)(H,17,18,21) CH$LINK: CAS 114311-32-9 CH$LINK: INCHIKEY NUPJIGQFXCQJBK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017963.txt b/BAFG/MSBNK-BAFG-CSL23111017963.txt index b96af5540fa..ee8ff5df766 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017963.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017963.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)C1(C(=O)NC(=N1)C2=C(C=C(C=N2)COC)C(=O)O)C CH$IUPAC: InChI=1S/C15H19N3O4/c1-8(2)15(3)14(21)17-12(18-15)11-10(13(19)20)5-9(6-16-11)7-22-4/h5-6,8H,7H2,1-4H3,(H,19,20)(H,17,18,21) CH$LINK: CAS 114311-32-9 CH$LINK: INCHIKEY NUPJIGQFXCQJBK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017964.txt b/BAFG/MSBNK-BAFG-CSL23111017964.txt index f6ef5022515..6b4eb1f8295 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017964.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017964.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)C1(C(=O)NC(=N1)C2=C(C=C(C=N2)COC)C(=O)O)C CH$IUPAC: InChI=1S/C15H19N3O4/c1-8(2)15(3)14(21)17-12(18-15)11-10(13(19)20)5-9(6-16-11)7-22-4/h5-6,8H,7H2,1-4H3,(H,19,20)(H,17,18,21) CH$LINK: CAS 114311-32-9 CH$LINK: INCHIKEY NUPJIGQFXCQJBK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017965.txt b/BAFG/MSBNK-BAFG-CSL23111017965.txt index 77834472740..9cf343dceee 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017965.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017965.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(=CC=C1)C)N(C(=O)COC)N2CCOC2=O CH$IUPAC: InChI=1S/C14H18N2O4/c1-10-5-4-6-11(2)13(10)16(12(17)9-19-3)15-7-8-20-14(15)18/h4-6H,7-9H2,1-3H3 CH$LINK: CAS 77732-09-3 CH$LINK: INCHIKEY UWVQIROCRJWDKL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017966.txt b/BAFG/MSBNK-BAFG-CSL23111017966.txt index b9117f2410e..5366784c861 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017966.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017966.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(=CC=C1)C)N(C(=O)COC)N2CCOC2=O CH$IUPAC: InChI=1S/C14H18N2O4/c1-10-5-4-6-11(2)13(10)16(12(17)9-19-3)15-7-8-20-14(15)18/h4-6H,7-9H2,1-3H3 CH$LINK: CAS 77732-09-3 CH$LINK: INCHIKEY UWVQIROCRJWDKL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017967.txt b/BAFG/MSBNK-BAFG-CSL23111017967.txt index 1eb94d8ac07..e08070ae997 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017967.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017967.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(=CC=C1)C)N(C(=O)COC)N2CCOC2=O CH$IUPAC: InChI=1S/C14H18N2O4/c1-10-5-4-6-11(2)13(10)16(12(17)9-19-3)15-7-8-20-14(15)18/h4-6H,7-9H2,1-3H3 CH$LINK: CAS 77732-09-3 CH$LINK: INCHIKEY UWVQIROCRJWDKL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017968.txt b/BAFG/MSBNK-BAFG-CSL23111017968.txt index c258be2cb60..4446e39a124 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017968.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017968.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(=CC=C1)C)N(C(=O)COC)N2CCOC2=O CH$IUPAC: InChI=1S/C14H18N2O4/c1-10-5-4-6-11(2)13(10)16(12(17)9-19-3)15-7-8-20-14(15)18/h4-6H,7-9H2,1-3H3 CH$LINK: CAS 77732-09-3 CH$LINK: INCHIKEY UWVQIROCRJWDKL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017969.txt b/BAFG/MSBNK-BAFG-CSL23111017969.txt index 50a1e36f0dd..3ffc0d2ce44 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017969.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017969.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(=CC=C1)C)N(C(=O)COC)N2CCOC2=O CH$IUPAC: InChI=1S/C14H18N2O4/c1-10-5-4-6-11(2)13(10)16(12(17)9-19-3)15-7-8-20-14(15)18/h4-6H,7-9H2,1-3H3 CH$LINK: CAS 77732-09-3 CH$LINK: INCHIKEY UWVQIROCRJWDKL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017970.txt b/BAFG/MSBNK-BAFG-CSL23111017970.txt index 76ca1b08643..5692c9a8b6e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017970.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017970.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(=CC=C1)C)N(C(=O)COC)N2CCOC2=O CH$IUPAC: InChI=1S/C14H18N2O4/c1-10-5-4-6-11(2)13(10)16(12(17)9-19-3)15-7-8-20-14(15)18/h4-6H,7-9H2,1-3H3 CH$LINK: CAS 77732-09-3 CH$LINK: INCHIKEY UWVQIROCRJWDKL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017971.txt b/BAFG/MSBNK-BAFG-CSL23111017971.txt index 4539862b1b1..c082abc8862 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017971.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017971.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(=CC=C1)C)N(C(=O)COC)N2CCOC2=O CH$IUPAC: InChI=1S/C14H18N2O4/c1-10-5-4-6-11(2)13(10)16(12(17)9-19-3)15-7-8-20-14(15)18/h4-6H,7-9H2,1-3H3 CH$LINK: CAS 77732-09-3 CH$LINK: INCHIKEY UWVQIROCRJWDKL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017972.txt b/BAFG/MSBNK-BAFG-CSL23111017972.txt index ec30c71f2ef..0b0797db5cb 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017972.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017972.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(=CC=C1)C)N(C(=O)COC)N2CCOC2=O CH$IUPAC: InChI=1S/C14H18N2O4/c1-10-5-4-6-11(2)13(10)16(12(17)9-19-3)15-7-8-20-14(15)18/h4-6H,7-9H2,1-3H3 CH$LINK: CAS 77732-09-3 CH$LINK: INCHIKEY UWVQIROCRJWDKL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017973.txt b/BAFG/MSBNK-BAFG-CSL23111017973.txt index fd3b0f186a3..540b3951627 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017973.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017973.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(=CC=C1)C)N(C(=O)COC)N2CCOC2=O CH$IUPAC: InChI=1S/C14H18N2O4/c1-10-5-4-6-11(2)13(10)16(12(17)9-19-3)15-7-8-20-14(15)18/h4-6H,7-9H2,1-3H3 CH$LINK: CAS 77732-09-3 CH$LINK: INCHIKEY UWVQIROCRJWDKL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017974.txt b/BAFG/MSBNK-BAFG-CSL23111017974.txt index 8d176bca2f7..58b7ce6e94e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017974.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017974.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(=CC=C1)C)N(C(=O)COC)N2CCOC2=O CH$IUPAC: InChI=1S/C14H18N2O4/c1-10-5-4-6-11(2)13(10)16(12(17)9-19-3)15-7-8-20-14(15)18/h4-6H,7-9H2,1-3H3 CH$LINK: CAS 77732-09-3 CH$LINK: INCHIKEY UWVQIROCRJWDKL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017975.txt b/BAFG/MSBNK-BAFG-CSL23111017975.txt index 685cea970f5..3eea9f2b081 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017975.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017975.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(=CC=C1)C)N(C(=O)COC)N2CCOC2=O CH$IUPAC: InChI=1S/C14H18N2O4/c1-10-5-4-6-11(2)13(10)16(12(17)9-19-3)15-7-8-20-14(15)18/h4-6H,7-9H2,1-3H3 CH$LINK: CAS 77732-09-3 CH$LINK: INCHIKEY UWVQIROCRJWDKL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017976.txt b/BAFG/MSBNK-BAFG-CSL23111017976.txt index dd0ba03175f..ef4dba6cb08 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017976.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017976.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(=CC=C1)C)N(C(=O)COC)N2CCOC2=O CH$IUPAC: InChI=1S/C14H18N2O4/c1-10-5-4-6-11(2)13(10)16(12(17)9-19-3)15-7-8-20-14(15)18/h4-6H,7-9H2,1-3H3 CH$LINK: CAS 77732-09-3 CH$LINK: INCHIKEY UWVQIROCRJWDKL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017977.txt b/BAFG/MSBNK-BAFG-CSL23111017977.txt index e4c2cf9724b..d4f57cfc528 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017977.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017977.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(=CC=C1)C)N(C(=O)COC)N2CCOC2=O CH$IUPAC: InChI=1S/C14H18N2O4/c1-10-5-4-6-11(2)13(10)16(12(17)9-19-3)15-7-8-20-14(15)18/h4-6H,7-9H2,1-3H3 CH$LINK: CAS 77732-09-3 CH$LINK: INCHIKEY UWVQIROCRJWDKL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017978.txt b/BAFG/MSBNK-BAFG-CSL23111017978.txt index d8fe2c2e0a4..6c81232d451 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017978.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017978.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(=CC=C1)C)N(C(=O)COC)N2CCOC2=O CH$IUPAC: InChI=1S/C14H18N2O4/c1-10-5-4-6-11(2)13(10)16(12(17)9-19-3)15-7-8-20-14(15)18/h4-6H,7-9H2,1-3H3 CH$LINK: CAS 77732-09-3 CH$LINK: INCHIKEY UWVQIROCRJWDKL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017979.txt b/BAFG/MSBNK-BAFG-CSL23111017979.txt index d68139b399e..73ba8b74c6c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017979.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017979.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(=CC=C1)C)N(C(=O)COC)N2CCOC2=O CH$IUPAC: InChI=1S/C14H18N2O4/c1-10-5-4-6-11(2)13(10)16(12(17)9-19-3)15-7-8-20-14(15)18/h4-6H,7-9H2,1-3H3 CH$LINK: CAS 77732-09-3 CH$LINK: INCHIKEY UWVQIROCRJWDKL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017980.txt b/BAFG/MSBNK-BAFG-CSL23111017980.txt index 5c412787410..ad7271c2298 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017980.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017980.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOCCN(C(=O)CCl)C(=C(C)C)C1=CC=CC=C1 CH$IUPAC: InChI=1S/C16H22ClNO2/c1-4-20-11-10-18(15(19)12-17)16(13(2)3)14-8-6-5-7-9-14/h5-9H,4,10-12H2,1-3H3 CH$LINK: CAS 106700-29-2 CH$LINK: INCHIKEY CSWIKHNSBZVWNQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017981.txt b/BAFG/MSBNK-BAFG-CSL23111017981.txt index 17a56c9bc4a..15ea9c8aaae 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017981.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017981.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOCCN(C(=O)CCl)C(=C(C)C)C1=CC=CC=C1 CH$IUPAC: InChI=1S/C16H22ClNO2/c1-4-20-11-10-18(15(19)12-17)16(13(2)3)14-8-6-5-7-9-14/h5-9H,4,10-12H2,1-3H3 CH$LINK: CAS 106700-29-2 CH$LINK: INCHIKEY CSWIKHNSBZVWNQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017982.txt b/BAFG/MSBNK-BAFG-CSL23111017982.txt index 73f1c76d1e0..23d991eb0e1 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017982.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017982.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOCCN(C(=O)CCl)C(=C(C)C)C1=CC=CC=C1 CH$IUPAC: InChI=1S/C16H22ClNO2/c1-4-20-11-10-18(15(19)12-17)16(13(2)3)14-8-6-5-7-9-14/h5-9H,4,10-12H2,1-3H3 CH$LINK: CAS 106700-29-2 CH$LINK: INCHIKEY CSWIKHNSBZVWNQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017983.txt b/BAFG/MSBNK-BAFG-CSL23111017983.txt index 4fd9ec6caa2..67f139404e9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017983.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017983.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOCCN(C(=O)CCl)C(=C(C)C)C1=CC=CC=C1 CH$IUPAC: InChI=1S/C16H22ClNO2/c1-4-20-11-10-18(15(19)12-17)16(13(2)3)14-8-6-5-7-9-14/h5-9H,4,10-12H2,1-3H3 CH$LINK: CAS 106700-29-2 CH$LINK: INCHIKEY CSWIKHNSBZVWNQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017984.txt b/BAFG/MSBNK-BAFG-CSL23111017984.txt index f59b1d2fdcf..a7e4781ea1e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017984.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017984.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOCCN(C(=O)CCl)C(=C(C)C)C1=CC=CC=C1 CH$IUPAC: InChI=1S/C16H22ClNO2/c1-4-20-11-10-18(15(19)12-17)16(13(2)3)14-8-6-5-7-9-14/h5-9H,4,10-12H2,1-3H3 CH$LINK: CAS 106700-29-2 CH$LINK: INCHIKEY CSWIKHNSBZVWNQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017985.txt b/BAFG/MSBNK-BAFG-CSL23111017985.txt index bcd8f145388..e3c401f60e5 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017985.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017985.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOCCN(C(=O)CCl)C(=C(C)C)C1=CC=CC=C1 CH$IUPAC: InChI=1S/C16H22ClNO2/c1-4-20-11-10-18(15(19)12-17)16(13(2)3)14-8-6-5-7-9-14/h5-9H,4,10-12H2,1-3H3 CH$LINK: CAS 106700-29-2 CH$LINK: INCHIKEY CSWIKHNSBZVWNQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017986.txt b/BAFG/MSBNK-BAFG-CSL23111017986.txt index 8015ac3dcb8..e4bdcfa0e7a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017986.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017986.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOCCN(C(=O)CCl)C(=C(C)C)C1=CC=CC=C1 CH$IUPAC: InChI=1S/C16H22ClNO2/c1-4-20-11-10-18(15(19)12-17)16(13(2)3)14-8-6-5-7-9-14/h5-9H,4,10-12H2,1-3H3 CH$LINK: CAS 106700-29-2 CH$LINK: INCHIKEY CSWIKHNSBZVWNQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017987.txt b/BAFG/MSBNK-BAFG-CSL23111017987.txt index 35bc68e6579..6d1afb6ef54 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017987.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017987.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOCCN(C(=O)CCl)C(=C(C)C)C1=CC=CC=C1 CH$IUPAC: InChI=1S/C16H22ClNO2/c1-4-20-11-10-18(15(19)12-17)16(13(2)3)14-8-6-5-7-9-14/h5-9H,4,10-12H2,1-3H3 CH$LINK: CAS 106700-29-2 CH$LINK: INCHIKEY CSWIKHNSBZVWNQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017988.txt b/BAFG/MSBNK-BAFG-CSL23111017988.txt index f0dd95c7a85..c36a1795b5f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017988.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017988.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOCCN(C(=O)CCl)C(=C(C)C)C1=CC=CC=C1 CH$IUPAC: InChI=1S/C16H22ClNO2/c1-4-20-11-10-18(15(19)12-17)16(13(2)3)14-8-6-5-7-9-14/h5-9H,4,10-12H2,1-3H3 CH$LINK: CAS 106700-29-2 CH$LINK: INCHIKEY CSWIKHNSBZVWNQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017989.txt b/BAFG/MSBNK-BAFG-CSL23111017989.txt index 29f77106ebd..f535ad8a8c7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017989.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017989.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOCCN(C(=O)CCl)C(=C(C)C)C1=CC=CC=C1 CH$IUPAC: InChI=1S/C16H22ClNO2/c1-4-20-11-10-18(15(19)12-17)16(13(2)3)14-8-6-5-7-9-14/h5-9H,4,10-12H2,1-3H3 CH$LINK: CAS 106700-29-2 CH$LINK: INCHIKEY CSWIKHNSBZVWNQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017990.txt b/BAFG/MSBNK-BAFG-CSL23111017990.txt index 067957f9a65..6aeaaffaeda 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017990.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017990.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOCCN(C(=O)CCl)C(=C(C)C)C1=CC=CC=C1 CH$IUPAC: InChI=1S/C16H22ClNO2/c1-4-20-11-10-18(15(19)12-17)16(13(2)3)14-8-6-5-7-9-14/h5-9H,4,10-12H2,1-3H3 CH$LINK: CAS 106700-29-2 CH$LINK: INCHIKEY CSWIKHNSBZVWNQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017991.txt b/BAFG/MSBNK-BAFG-CSL23111017991.txt index acd3d0ae2f8..cda6d3c2421 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017991.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017991.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOCCN(C(=O)CCl)C(=C(C)C)C1=CC=CC=C1 CH$IUPAC: InChI=1S/C16H22ClNO2/c1-4-20-11-10-18(15(19)12-17)16(13(2)3)14-8-6-5-7-9-14/h5-9H,4,10-12H2,1-3H3 CH$LINK: CAS 106700-29-2 CH$LINK: INCHIKEY CSWIKHNSBZVWNQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017992.txt b/BAFG/MSBNK-BAFG-CSL23111017992.txt index 3b1d033d280..eff2f54bea3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017992.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017992.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOCCN(C(=O)CCl)C(=C(C)C)C1=CC=CC=C1 CH$IUPAC: InChI=1S/C16H22ClNO2/c1-4-20-11-10-18(15(19)12-17)16(13(2)3)14-8-6-5-7-9-14/h5-9H,4,10-12H2,1-3H3 CH$LINK: CAS 106700-29-2 CH$LINK: INCHIKEY CSWIKHNSBZVWNQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017993.txt b/BAFG/MSBNK-BAFG-CSL23111017993.txt index 85e9cb60543..0c16e4b52dd 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017993.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017993.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOCCN(C(=O)CCl)C(=C(C)C)C1=CC=CC=C1 CH$IUPAC: InChI=1S/C16H22ClNO2/c1-4-20-11-10-18(15(19)12-17)16(13(2)3)14-8-6-5-7-9-14/h5-9H,4,10-12H2,1-3H3 CH$LINK: CAS 106700-29-2 CH$LINK: INCHIKEY CSWIKHNSBZVWNQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017994.txt b/BAFG/MSBNK-BAFG-CSL23111017994.txt index 5726567022b..8c2cd8eb82a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017994.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017994.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOCCN(C(=O)CCl)C(=C(C)C)C1=CC=CC=C1 CH$IUPAC: InChI=1S/C16H22ClNO2/c1-4-20-11-10-18(15(19)12-17)16(13(2)3)14-8-6-5-7-9-14/h5-9H,4,10-12H2,1-3H3 CH$LINK: CAS 106700-29-2 CH$LINK: INCHIKEY CSWIKHNSBZVWNQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017995.txt b/BAFG/MSBNK-BAFG-CSL23111017995.txt index 4505796fb22..a2ff21a73b8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017995.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017995.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOCCN(C(=O)CCl)C(=C(C)C)C1=CC=CC=C1 CH$IUPAC: InChI=1S/C16H22ClNO2/c1-4-20-11-10-18(15(19)12-17)16(13(2)3)14-8-6-5-7-9-14/h5-9H,4,10-12H2,1-3H3 CH$LINK: CAS 106700-29-2 CH$LINK: INCHIKEY CSWIKHNSBZVWNQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017996.txt b/BAFG/MSBNK-BAFG-CSL23111017996.txt index 21a7dc4ad9a..4118bce5461 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017996.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017996.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCC1=CC=C(C=C1)S(=O)(=O)O CH$IUPAC: InChI=1S/C14H22O3S/c1-2-3-4-5-6-7-8-13-9-11-14(12-10-13)18(15,16)17/h9-12H,2-8H2,1H3,(H,15,16,17) CH$LINK: CAS 17012-98-5 CH$LINK: INCHIKEY MSOTUIWEAQEETA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000032; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017997.txt b/BAFG/MSBNK-BAFG-CSL23111017997.txt index d94b6e867af..6abcea283f4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017997.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017997.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCC1=CC=C(C=C1)S(=O)(=O)O CH$IUPAC: InChI=1S/C14H22O3S/c1-2-3-4-5-6-7-8-13-9-11-14(12-10-13)18(15,16)17/h9-12H,2-8H2,1H3,(H,15,16,17) CH$LINK: CAS 17012-98-5 CH$LINK: INCHIKEY MSOTUIWEAQEETA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000032; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017998.txt b/BAFG/MSBNK-BAFG-CSL23111017998.txt index 47717062447..bbda450070b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017998.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017998.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCC1=CC=C(C=C1)S(=O)(=O)O CH$IUPAC: InChI=1S/C14H22O3S/c1-2-3-4-5-6-7-8-13-9-11-14(12-10-13)18(15,16)17/h9-12H,2-8H2,1H3,(H,15,16,17) CH$LINK: CAS 17012-98-5 CH$LINK: INCHIKEY MSOTUIWEAQEETA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000032; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111017999.txt b/BAFG/MSBNK-BAFG-CSL23111017999.txt index 2b723e677a4..2b925bc328e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111017999.txt +++ b/BAFG/MSBNK-BAFG-CSL23111017999.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCC1=CC=C(C=C1)S(=O)(=O)O CH$IUPAC: InChI=1S/C14H22O3S/c1-2-3-4-5-6-7-8-13-9-11-14(12-10-13)18(15,16)17/h9-12H,2-8H2,1H3,(H,15,16,17) CH$LINK: CAS 17012-98-5 CH$LINK: INCHIKEY MSOTUIWEAQEETA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000032; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018000.txt b/BAFG/MSBNK-BAFG-CSL23111018000.txt index 3ce06690832..0b894445efd 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018000.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018000.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCC1=CC=C(C=C1)S(=O)(=O)O CH$IUPAC: InChI=1S/C14H22O3S/c1-2-3-4-5-6-7-8-13-9-11-14(12-10-13)18(15,16)17/h9-12H,2-8H2,1H3,(H,15,16,17) CH$LINK: CAS 17012-98-5 CH$LINK: INCHIKEY MSOTUIWEAQEETA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000032; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018001.txt b/BAFG/MSBNK-BAFG-CSL23111018001.txt index db90ca02211..1c79f63cb21 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018001.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018001.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCC1=CC=C(C=C1)S(=O)(=O)O CH$IUPAC: InChI=1S/C14H22O3S/c1-2-3-4-5-6-7-8-13-9-11-14(12-10-13)18(15,16)17/h9-12H,2-8H2,1H3,(H,15,16,17) CH$LINK: CAS 17012-98-5 CH$LINK: INCHIKEY MSOTUIWEAQEETA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000032; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018002.txt b/BAFG/MSBNK-BAFG-CSL23111018002.txt index c591093070d..f7eb7316f74 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018002.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018002.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCC1=CC=C(C=C1)S(=O)(=O)O CH$IUPAC: InChI=1S/C14H22O3S/c1-2-3-4-5-6-7-8-13-9-11-14(12-10-13)18(15,16)17/h9-12H,2-8H2,1H3,(H,15,16,17) CH$LINK: CAS 17012-98-5 CH$LINK: INCHIKEY MSOTUIWEAQEETA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000032; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018003.txt b/BAFG/MSBNK-BAFG-CSL23111018003.txt index 1f63f706816..7155b62f50b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018003.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018003.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCC1=CC=C(C=C1)S(=O)(=O)O CH$IUPAC: InChI=1S/C14H22O3S/c1-2-3-4-5-6-7-8-13-9-11-14(12-10-13)18(15,16)17/h9-12H,2-8H2,1H3,(H,15,16,17) CH$LINK: CAS 17012-98-5 CH$LINK: INCHIKEY MSOTUIWEAQEETA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000032; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018004.txt b/BAFG/MSBNK-BAFG-CSL23111018004.txt index 39d2d862dfd..00cb5afba64 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018004.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018004.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCC1=CC=C(C=C1)S(=O)(=O)O CH$IUPAC: InChI=1S/C14H22O3S/c1-2-3-4-5-6-7-8-13-9-11-14(12-10-13)18(15,16)17/h9-12H,2-8H2,1H3,(H,15,16,17) CH$LINK: CAS 17012-98-5 CH$LINK: INCHIKEY MSOTUIWEAQEETA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000032; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018005.txt b/BAFG/MSBNK-BAFG-CSL23111018005.txt index 03339990ad4..7ff30320415 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018005.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018005.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCC1=CC=C(C=C1)S(=O)(=O)O CH$IUPAC: InChI=1S/C14H22O3S/c1-2-3-4-5-6-7-8-13-9-11-14(12-10-13)18(15,16)17/h9-12H,2-8H2,1H3,(H,15,16,17) CH$LINK: CAS 17012-98-5 CH$LINK: INCHIKEY MSOTUIWEAQEETA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000032; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018006.txt b/BAFG/MSBNK-BAFG-CSL23111018006.txt index bed2a993993..125a0873603 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018006.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018006.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCC1=CC=C(C=C1)S(=O)(=O)O CH$IUPAC: InChI=1S/C14H22O3S/c1-2-3-4-5-6-7-8-13-9-11-14(12-10-13)18(15,16)17/h9-12H,2-8H2,1H3,(H,15,16,17) CH$LINK: CAS 17012-98-5 CH$LINK: INCHIKEY MSOTUIWEAQEETA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000032; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018007.txt b/BAFG/MSBNK-BAFG-CSL23111018007.txt index f82027819a5..7cd48fd1f96 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018007.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018007.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCC1=CC=C(C=C1)S(=O)(=O)O CH$IUPAC: InChI=1S/C14H22O3S/c1-2-3-4-5-6-7-8-13-9-11-14(12-10-13)18(15,16)17/h9-12H,2-8H2,1H3,(H,15,16,17) CH$LINK: CAS 17012-98-5 CH$LINK: INCHIKEY MSOTUIWEAQEETA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000032; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018008.txt b/BAFG/MSBNK-BAFG-CSL23111018008.txt index 09fd000b375..785386e3ad4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018008.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018008.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCC1=CC=C(C=C1)S(=O)(=O)O CH$IUPAC: InChI=1S/C14H22O3S/c1-2-3-4-5-6-7-8-13-9-11-14(12-10-13)18(15,16)17/h9-12H,2-8H2,1H3,(H,15,16,17) CH$LINK: CAS 17012-98-5 CH$LINK: INCHIKEY MSOTUIWEAQEETA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000032; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018009.txt b/BAFG/MSBNK-BAFG-CSL23111018009.txt index 28712d03982..ce08f18a56a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018009.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018009.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCC1=CC=C(C=C1)S(=O)(=O)O CH$IUPAC: InChI=1S/C14H22O3S/c1-2-3-4-5-6-7-8-13-9-11-14(12-10-13)18(15,16)17/h9-12H,2-8H2,1H3,(H,15,16,17) CH$LINK: CAS 17012-98-5 CH$LINK: INCHIKEY MSOTUIWEAQEETA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000032; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018010.txt b/BAFG/MSBNK-BAFG-CSL23111018010.txt index cbea9ad29eb..890d0d6bf33 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018010.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018010.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCC1=CC=C(C=C1)S(=O)(=O)O CH$IUPAC: InChI=1S/C14H22O3S/c1-2-3-4-5-6-7-8-13-9-11-14(12-10-13)18(15,16)17/h9-12H,2-8H2,1H3,(H,15,16,17) CH$LINK: CAS 17012-98-5 CH$LINK: INCHIKEY MSOTUIWEAQEETA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000032; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018011.txt b/BAFG/MSBNK-BAFG-CSL23111018011.txt index fe120c46308..6de4dffcf90 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018011.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018011.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCC1=CC=C(C=C1)S(=O)(=O)O CH$IUPAC: InChI=1S/C14H22O3S/c1-2-3-4-5-6-7-8-13-9-11-14(12-10-13)18(15,16)17/h9-12H,2-8H2,1H3,(H,15,16,17) CH$LINK: CAS 17012-98-5 CH$LINK: INCHIKEY MSOTUIWEAQEETA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000032; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018012.txt b/BAFG/MSBNK-BAFG-CSL23111018012.txt index 925b1df9934..8bd17d966ff 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018012.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018012.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCCOP(=O)(O)O CH$IUPAC: InChI=1S/C12H27O4P/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15/h2-12H2,1H3,(H2,13,14,15) CH$LINK: CAS 2627-35-2 CH$LINK: INCHIKEY TVACALAUIQMRDF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018013.txt b/BAFG/MSBNK-BAFG-CSL23111018013.txt index 1a6da0528dc..7c0394c7a95 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018013.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018013.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCCOP(=O)(O)O CH$IUPAC: InChI=1S/C12H27O4P/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15/h2-12H2,1H3,(H2,13,14,15) CH$LINK: CAS 2627-35-2 CH$LINK: INCHIKEY TVACALAUIQMRDF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018014.txt b/BAFG/MSBNK-BAFG-CSL23111018014.txt index 85190ac54b9..7f977aad64b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018014.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018014.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCCOP(=O)(O)O CH$IUPAC: InChI=1S/C12H27O4P/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15/h2-12H2,1H3,(H2,13,14,15) CH$LINK: CAS 2627-35-2 CH$LINK: INCHIKEY TVACALAUIQMRDF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018015.txt b/BAFG/MSBNK-BAFG-CSL23111018015.txt index 946c1a29eab..7d88f2b7283 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018015.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018015.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCCOP(=O)(O)O CH$IUPAC: InChI=1S/C12H27O4P/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15/h2-12H2,1H3,(H2,13,14,15) CH$LINK: CAS 2627-35-2 CH$LINK: INCHIKEY TVACALAUIQMRDF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018016.txt b/BAFG/MSBNK-BAFG-CSL23111018016.txt index a4add24c7e4..cd671d19aeb 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018016.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018016.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCCOP(=O)(O)O CH$IUPAC: InChI=1S/C12H27O4P/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15/h2-12H2,1H3,(H2,13,14,15) CH$LINK: CAS 2627-35-2 CH$LINK: INCHIKEY TVACALAUIQMRDF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018017.txt b/BAFG/MSBNK-BAFG-CSL23111018017.txt index 5f3e5912ef3..dd9790f0a3d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018017.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018017.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCCOP(=O)(O)O CH$IUPAC: InChI=1S/C12H27O4P/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15/h2-12H2,1H3,(H2,13,14,15) CH$LINK: CAS 2627-35-2 CH$LINK: INCHIKEY TVACALAUIQMRDF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018018.txt b/BAFG/MSBNK-BAFG-CSL23111018018.txt index a860af22df0..9259d50d152 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018018.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018018.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCCOP(=O)(O)O CH$IUPAC: InChI=1S/C12H27O4P/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15/h2-12H2,1H3,(H2,13,14,15) CH$LINK: CAS 2627-35-2 CH$LINK: INCHIKEY TVACALAUIQMRDF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018019.txt b/BAFG/MSBNK-BAFG-CSL23111018019.txt index 2e9bc38a93c..0c7a401301e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018019.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018019.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCCOP(=O)(O)O CH$IUPAC: InChI=1S/C12H27O4P/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15/h2-12H2,1H3,(H2,13,14,15) CH$LINK: CAS 2627-35-2 CH$LINK: INCHIKEY TVACALAUIQMRDF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018020.txt b/BAFG/MSBNK-BAFG-CSL23111018020.txt index 8fb77c47ed6..a0fba412a27 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018020.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018020.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCCOP(=O)(O)O CH$IUPAC: InChI=1S/C12H27O4P/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15/h2-12H2,1H3,(H2,13,14,15) CH$LINK: CAS 2627-35-2 CH$LINK: INCHIKEY TVACALAUIQMRDF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018021.txt b/BAFG/MSBNK-BAFG-CSL23111018021.txt index cc782fa4418..78fb793516f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018021.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018021.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCCOP(=O)(O)O CH$IUPAC: InChI=1S/C12H27O4P/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15/h2-12H2,1H3,(H2,13,14,15) CH$LINK: CAS 2627-35-2 CH$LINK: INCHIKEY TVACALAUIQMRDF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018022.txt b/BAFG/MSBNK-BAFG-CSL23111018022.txt index 1ff6154e7be..a3eabd01a86 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018022.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018022.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCCOP(=O)(O)O CH$IUPAC: InChI=1S/C12H27O4P/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15/h2-12H2,1H3,(H2,13,14,15) CH$LINK: CAS 2627-35-2 CH$LINK: INCHIKEY TVACALAUIQMRDF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018023.txt b/BAFG/MSBNK-BAFG-CSL23111018023.txt index e0dc8485afb..16d474526a9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018023.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018023.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCCOP(=O)(O)O CH$IUPAC: InChI=1S/C12H27O4P/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15/h2-12H2,1H3,(H2,13,14,15) CH$LINK: CAS 2627-35-2 CH$LINK: INCHIKEY TVACALAUIQMRDF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018024.txt b/BAFG/MSBNK-BAFG-CSL23111018024.txt index 9aa49b0db55..74de318d75b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018024.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018024.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCCOP(=O)(O)O CH$IUPAC: InChI=1S/C12H27O4P/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15/h2-12H2,1H3,(H2,13,14,15) CH$LINK: CAS 2627-35-2 CH$LINK: INCHIKEY TVACALAUIQMRDF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018025.txt b/BAFG/MSBNK-BAFG-CSL23111018025.txt index 74c043a4485..8c488aadf00 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018025.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018025.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCCOP(=O)(O)O CH$IUPAC: InChI=1S/C12H27O4P/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15/h2-12H2,1H3,(H2,13,14,15) CH$LINK: CAS 2627-35-2 CH$LINK: INCHIKEY TVACALAUIQMRDF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018026.txt b/BAFG/MSBNK-BAFG-CSL23111018026.txt index ed6e7c8a22c..83168c5abfe 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018026.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018026.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCCOP(=O)(O)O CH$IUPAC: InChI=1S/C12H27O4P/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15/h2-12H2,1H3,(H2,13,14,15) CH$LINK: CAS 2627-35-2 CH$LINK: INCHIKEY TVACALAUIQMRDF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018027.txt b/BAFG/MSBNK-BAFG-CSL23111018027.txt index 86b8123892d..1cb683f03f2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018027.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018027.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCCOP(=O)(O)O CH$IUPAC: InChI=1S/C12H27O4P/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15/h2-12H2,1H3,(H2,13,14,15) CH$LINK: CAS 2627-35-2 CH$LINK: INCHIKEY TVACALAUIQMRDF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018028.txt b/BAFG/MSBNK-BAFG-CSL23111018028.txt index 13427f62370..0636ab0f0b2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018028.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018028.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCS(=O)(=O)O CH$IUPAC: InChI=1S/C10H22O3S/c1-2-3-4-5-6-7-8-9-10-14(11,12)13/h2-10H2,1H3,(H,11,12,13) CH$LINK: CAS 20283-21-0 CH$LINK: INCHIKEY KVGOXGQSTGQXDD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000270; Organic compounds; Organic acids and derivatives; Organic sulfonic acids and derivatives; Organosulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018029.txt b/BAFG/MSBNK-BAFG-CSL23111018029.txt index deb75ae5bc2..06891feffc9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018029.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018029.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCS(=O)(=O)O CH$IUPAC: InChI=1S/C10H22O3S/c1-2-3-4-5-6-7-8-9-10-14(11,12)13/h2-10H2,1H3,(H,11,12,13) CH$LINK: CAS 20283-21-0 CH$LINK: INCHIKEY KVGOXGQSTGQXDD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000270; Organic compounds; Organic acids and derivatives; Organic sulfonic acids and derivatives; Organosulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018030.txt b/BAFG/MSBNK-BAFG-CSL23111018030.txt index 8ebe3a9cccd..c2789df495d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018030.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018030.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCS(=O)(=O)O CH$IUPAC: InChI=1S/C10H22O3S/c1-2-3-4-5-6-7-8-9-10-14(11,12)13/h2-10H2,1H3,(H,11,12,13) CH$LINK: CAS 20283-21-0 CH$LINK: INCHIKEY KVGOXGQSTGQXDD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000270; Organic compounds; Organic acids and derivatives; Organic sulfonic acids and derivatives; Organosulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018031.txt b/BAFG/MSBNK-BAFG-CSL23111018031.txt index afac6747148..658f993f1ce 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018031.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018031.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCS(=O)(=O)O CH$IUPAC: InChI=1S/C10H22O3S/c1-2-3-4-5-6-7-8-9-10-14(11,12)13/h2-10H2,1H3,(H,11,12,13) CH$LINK: CAS 20283-21-0 CH$LINK: INCHIKEY KVGOXGQSTGQXDD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000270; Organic compounds; Organic acids and derivatives; Organic sulfonic acids and derivatives; Organosulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018032.txt b/BAFG/MSBNK-BAFG-CSL23111018032.txt index 740a1ae9004..e9b34bdd3b1 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018032.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018032.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCS(=O)(=O)O CH$IUPAC: InChI=1S/C10H22O3S/c1-2-3-4-5-6-7-8-9-10-14(11,12)13/h2-10H2,1H3,(H,11,12,13) CH$LINK: CAS 20283-21-0 CH$LINK: INCHIKEY KVGOXGQSTGQXDD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000270; Organic compounds; Organic acids and derivatives; Organic sulfonic acids and derivatives; Organosulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018033.txt b/BAFG/MSBNK-BAFG-CSL23111018033.txt index 7ef933457ec..5bfcada929d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018033.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018033.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCS(=O)(=O)O CH$IUPAC: InChI=1S/C10H22O3S/c1-2-3-4-5-6-7-8-9-10-14(11,12)13/h2-10H2,1H3,(H,11,12,13) CH$LINK: CAS 20283-21-0 CH$LINK: INCHIKEY KVGOXGQSTGQXDD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000270; Organic compounds; Organic acids and derivatives; Organic sulfonic acids and derivatives; Organosulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018034.txt b/BAFG/MSBNK-BAFG-CSL23111018034.txt index cda98ec2499..68c551ac8b3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018034.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018034.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCS(=O)(=O)O CH$IUPAC: InChI=1S/C10H22O3S/c1-2-3-4-5-6-7-8-9-10-14(11,12)13/h2-10H2,1H3,(H,11,12,13) CH$LINK: CAS 20283-21-0 CH$LINK: INCHIKEY KVGOXGQSTGQXDD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000270; Organic compounds; Organic acids and derivatives; Organic sulfonic acids and derivatives; Organosulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018035.txt b/BAFG/MSBNK-BAFG-CSL23111018035.txt index 4072092e8a5..33e7b213f2f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018035.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018035.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCS(=O)(=O)O CH$IUPAC: InChI=1S/C10H22O3S/c1-2-3-4-5-6-7-8-9-10-14(11,12)13/h2-10H2,1H3,(H,11,12,13) CH$LINK: CAS 20283-21-0 CH$LINK: INCHIKEY KVGOXGQSTGQXDD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000270; Organic compounds; Organic acids and derivatives; Organic sulfonic acids and derivatives; Organosulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018036.txt b/BAFG/MSBNK-BAFG-CSL23111018036.txt index 34d9b2fea72..7e6a1cda27e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018036.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018036.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCS(=O)(=O)O CH$IUPAC: InChI=1S/C10H22O3S/c1-2-3-4-5-6-7-8-9-10-14(11,12)13/h2-10H2,1H3,(H,11,12,13) CH$LINK: CAS 20283-21-0 CH$LINK: INCHIKEY KVGOXGQSTGQXDD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000270; Organic compounds; Organic acids and derivatives; Organic sulfonic acids and derivatives; Organosulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018037.txt b/BAFG/MSBNK-BAFG-CSL23111018037.txt index 8797d6985fe..d7e4161aefe 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018037.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018037.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCS(=O)(=O)O CH$IUPAC: InChI=1S/C10H22O3S/c1-2-3-4-5-6-7-8-9-10-14(11,12)13/h2-10H2,1H3,(H,11,12,13) CH$LINK: CAS 20283-21-0 CH$LINK: INCHIKEY KVGOXGQSTGQXDD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000270; Organic compounds; Organic acids and derivatives; Organic sulfonic acids and derivatives; Organosulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018038.txt b/BAFG/MSBNK-BAFG-CSL23111018038.txt index ac83c67137d..a0c493b2003 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018038.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018038.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCS(=O)(=O)O CH$IUPAC: InChI=1S/C10H22O3S/c1-2-3-4-5-6-7-8-9-10-14(11,12)13/h2-10H2,1H3,(H,11,12,13) CH$LINK: CAS 20283-21-0 CH$LINK: INCHIKEY KVGOXGQSTGQXDD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000270; Organic compounds; Organic acids and derivatives; Organic sulfonic acids and derivatives; Organosulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018039.txt b/BAFG/MSBNK-BAFG-CSL23111018039.txt index 9f0e7e93e15..7601c9e9ae2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018039.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018039.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCS(=O)(=O)O CH$IUPAC: InChI=1S/C10H22O3S/c1-2-3-4-5-6-7-8-9-10-14(11,12)13/h2-10H2,1H3,(H,11,12,13) CH$LINK: CAS 20283-21-0 CH$LINK: INCHIKEY KVGOXGQSTGQXDD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000270; Organic compounds; Organic acids and derivatives; Organic sulfonic acids and derivatives; Organosulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018040.txt b/BAFG/MSBNK-BAFG-CSL23111018040.txt index 3b4b0f09028..7263b5a2be1 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018040.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018040.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCS(=O)(=O)O CH$IUPAC: InChI=1S/C10H22O3S/c1-2-3-4-5-6-7-8-9-10-14(11,12)13/h2-10H2,1H3,(H,11,12,13) CH$LINK: CAS 20283-21-0 CH$LINK: INCHIKEY KVGOXGQSTGQXDD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000270; Organic compounds; Organic acids and derivatives; Organic sulfonic acids and derivatives; Organosulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018041.txt b/BAFG/MSBNK-BAFG-CSL23111018041.txt index c7c561c78b0..26920d4bb0a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018041.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018041.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCS(=O)(=O)O CH$IUPAC: InChI=1S/C10H22O3S/c1-2-3-4-5-6-7-8-9-10-14(11,12)13/h2-10H2,1H3,(H,11,12,13) CH$LINK: CAS 20283-21-0 CH$LINK: INCHIKEY KVGOXGQSTGQXDD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000270; Organic compounds; Organic acids and derivatives; Organic sulfonic acids and derivatives; Organosulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018042.txt b/BAFG/MSBNK-BAFG-CSL23111018042.txt index e1048fdda10..ce511962238 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018042.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018042.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCS(=O)(=O)O CH$IUPAC: InChI=1S/C10H22O3S/c1-2-3-4-5-6-7-8-9-10-14(11,12)13/h2-10H2,1H3,(H,11,12,13) CH$LINK: CAS 20283-21-0 CH$LINK: INCHIKEY KVGOXGQSTGQXDD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000270; Organic compounds; Organic acids and derivatives; Organic sulfonic acids and derivatives; Organosulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018043.txt b/BAFG/MSBNK-BAFG-CSL23111018043.txt index b4af1f42889..298b5f7a075 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018043.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018043.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCS(=O)(=O)O CH$IUPAC: InChI=1S/C10H22O3S/c1-2-3-4-5-6-7-8-9-10-14(11,12)13/h2-10H2,1H3,(H,11,12,13) CH$LINK: CAS 20283-21-0 CH$LINK: INCHIKEY KVGOXGQSTGQXDD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000270; Organic compounds; Organic acids and derivatives; Organic sulfonic acids and derivatives; Organosulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018044.txt b/BAFG/MSBNK-BAFG-CSL23111018044.txt index 307e1922fc0..8bb7e73b2ee 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018044.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018044.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)S(=O)(=O)O CH$IUPAC: InChI=1S/C6H6O3S/c7-10(8,9)6-4-2-1-3-5-6/h1-5H,(H,7,8,9) CH$LINK: CAS 98-11-3 CH$LINK: INCHIKEY SRSXLGNVWSONIS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000032; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018045.txt b/BAFG/MSBNK-BAFG-CSL23111018045.txt index 8f86bcb6f3a..0f71ad3d446 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018045.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018045.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)S(=O)(=O)O CH$IUPAC: InChI=1S/C6H6O3S/c7-10(8,9)6-4-2-1-3-5-6/h1-5H,(H,7,8,9) CH$LINK: CAS 98-11-3 CH$LINK: INCHIKEY SRSXLGNVWSONIS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000032; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018046.txt b/BAFG/MSBNK-BAFG-CSL23111018046.txt index bce60d6ddf6..e1f5c9e54f9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018046.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018046.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)S(=O)(=O)O CH$IUPAC: InChI=1S/C6H6O3S/c7-10(8,9)6-4-2-1-3-5-6/h1-5H,(H,7,8,9) CH$LINK: CAS 98-11-3 CH$LINK: INCHIKEY SRSXLGNVWSONIS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000032; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018047.txt b/BAFG/MSBNK-BAFG-CSL23111018047.txt index 05839fed12e..3d9b1d3017e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018047.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018047.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)S(=O)(=O)O CH$IUPAC: InChI=1S/C6H6O3S/c7-10(8,9)6-4-2-1-3-5-6/h1-5H,(H,7,8,9) CH$LINK: CAS 98-11-3 CH$LINK: INCHIKEY SRSXLGNVWSONIS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000032; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018048.txt b/BAFG/MSBNK-BAFG-CSL23111018048.txt index 806b5f35d55..6555422a948 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018048.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018048.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)S(=O)(=O)O CH$IUPAC: InChI=1S/C6H6O3S/c7-10(8,9)6-4-2-1-3-5-6/h1-5H,(H,7,8,9) CH$LINK: CAS 98-11-3 CH$LINK: INCHIKEY SRSXLGNVWSONIS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000032; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018049.txt b/BAFG/MSBNK-BAFG-CSL23111018049.txt index 6c6d55ecb4d..b943dc784da 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018049.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018049.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)S(=O)(=O)O CH$IUPAC: InChI=1S/C6H6O3S/c7-10(8,9)6-4-2-1-3-5-6/h1-5H,(H,7,8,9) CH$LINK: CAS 98-11-3 CH$LINK: INCHIKEY SRSXLGNVWSONIS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000032; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018050.txt b/BAFG/MSBNK-BAFG-CSL23111018050.txt index b923a997f2a..2e721fdfc53 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018050.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018050.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)S(=O)(=O)O CH$IUPAC: InChI=1S/C6H6O3S/c7-10(8,9)6-4-2-1-3-5-6/h1-5H,(H,7,8,9) CH$LINK: CAS 98-11-3 CH$LINK: INCHIKEY SRSXLGNVWSONIS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000032; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018051.txt b/BAFG/MSBNK-BAFG-CSL23111018051.txt index 8aecf1cfca2..95a7e1b448b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018051.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018051.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)S(=O)(=O)O CH$IUPAC: InChI=1S/C6H6O3S/c7-10(8,9)6-4-2-1-3-5-6/h1-5H,(H,7,8,9) CH$LINK: CAS 98-11-3 CH$LINK: INCHIKEY SRSXLGNVWSONIS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000032; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018052.txt b/BAFG/MSBNK-BAFG-CSL23111018052.txt index 5615ddb67b8..6308d3a0572 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018052.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018052.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)S(=O)(=O)O CH$IUPAC: InChI=1S/C6H6O3S/c7-10(8,9)6-4-2-1-3-5-6/h1-5H,(H,7,8,9) CH$LINK: CAS 98-11-3 CH$LINK: INCHIKEY SRSXLGNVWSONIS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000032; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018053.txt b/BAFG/MSBNK-BAFG-CSL23111018053.txt index 0b95c230031..ce316e4a84e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018053.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018053.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)S(=O)(=O)O CH$IUPAC: InChI=1S/C6H6O3S/c7-10(8,9)6-4-2-1-3-5-6/h1-5H,(H,7,8,9) CH$LINK: CAS 98-11-3 CH$LINK: INCHIKEY SRSXLGNVWSONIS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000032; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018054.txt b/BAFG/MSBNK-BAFG-CSL23111018054.txt index ab1b914b43b..ffb9c356e20 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018054.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018054.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCN1C(=O)C2=C(C=CC(=C2)I)N=C1OCCC CH$IUPAC: InChI=1S/C14H17IN2O2/c1-3-7-17-13(18)11-9-10(15)5-6-12(11)16-14(17)19-8-4-2/h5-6,9H,3-4,7-8H2,1-2H3 CH$LINK: CAS 189278-12-4 CH$LINK: INCHIKEY FLVBXVXXXMLMOX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004789; Organic compounds; Organoheterocyclic compounds; Diazanaphthalenes; Benzodiazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018055.txt b/BAFG/MSBNK-BAFG-CSL23111018055.txt index 5a0c3ad1b89..c704b7424f2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018055.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018055.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCN1C(=O)C2=C(C=CC(=C2)I)N=C1OCCC CH$IUPAC: InChI=1S/C14H17IN2O2/c1-3-7-17-13(18)11-9-10(15)5-6-12(11)16-14(17)19-8-4-2/h5-6,9H,3-4,7-8H2,1-2H3 CH$LINK: CAS 189278-12-4 CH$LINK: INCHIKEY FLVBXVXXXMLMOX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004789; Organic compounds; Organoheterocyclic compounds; Diazanaphthalenes; Benzodiazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018056.txt b/BAFG/MSBNK-BAFG-CSL23111018056.txt index 9bf6d55c5fb..cdc6812b663 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018056.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018056.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCN1C(=O)C2=C(C=CC(=C2)I)N=C1OCCC CH$IUPAC: InChI=1S/C14H17IN2O2/c1-3-7-17-13(18)11-9-10(15)5-6-12(11)16-14(17)19-8-4-2/h5-6,9H,3-4,7-8H2,1-2H3 CH$LINK: CAS 189278-12-4 CH$LINK: INCHIKEY FLVBXVXXXMLMOX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004789; Organic compounds; Organoheterocyclic compounds; Diazanaphthalenes; Benzodiazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018057.txt b/BAFG/MSBNK-BAFG-CSL23111018057.txt index 05b3e94b04c..dbafc185cc7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018057.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018057.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCN1C(=O)C2=C(C=CC(=C2)I)N=C1OCCC CH$IUPAC: InChI=1S/C14H17IN2O2/c1-3-7-17-13(18)11-9-10(15)5-6-12(11)16-14(17)19-8-4-2/h5-6,9H,3-4,7-8H2,1-2H3 CH$LINK: CAS 189278-12-4 CH$LINK: INCHIKEY FLVBXVXXXMLMOX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004789; Organic compounds; Organoheterocyclic compounds; Diazanaphthalenes; Benzodiazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018058.txt b/BAFG/MSBNK-BAFG-CSL23111018058.txt index 1e16f61e4e0..3c3b5281309 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018058.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018058.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCN1C(=O)C2=C(C=CC(=C2)I)N=C1OCCC CH$IUPAC: InChI=1S/C14H17IN2O2/c1-3-7-17-13(18)11-9-10(15)5-6-12(11)16-14(17)19-8-4-2/h5-6,9H,3-4,7-8H2,1-2H3 CH$LINK: CAS 189278-12-4 CH$LINK: INCHIKEY FLVBXVXXXMLMOX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004789; Organic compounds; Organoheterocyclic compounds; Diazanaphthalenes; Benzodiazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018059.txt b/BAFG/MSBNK-BAFG-CSL23111018059.txt index a6aadd1a383..8537af8a1af 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018059.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018059.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCN1C(=O)C2=C(C=CC(=C2)I)N=C1OCCC CH$IUPAC: InChI=1S/C14H17IN2O2/c1-3-7-17-13(18)11-9-10(15)5-6-12(11)16-14(17)19-8-4-2/h5-6,9H,3-4,7-8H2,1-2H3 CH$LINK: CAS 189278-12-4 CH$LINK: INCHIKEY FLVBXVXXXMLMOX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004789; Organic compounds; Organoheterocyclic compounds; Diazanaphthalenes; Benzodiazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018060.txt b/BAFG/MSBNK-BAFG-CSL23111018060.txt index 4b19dff522a..651888fcdc6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018060.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018060.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCN1C(=O)C2=C(C=CC(=C2)I)N=C1OCCC CH$IUPAC: InChI=1S/C14H17IN2O2/c1-3-7-17-13(18)11-9-10(15)5-6-12(11)16-14(17)19-8-4-2/h5-6,9H,3-4,7-8H2,1-2H3 CH$LINK: CAS 189278-12-4 CH$LINK: INCHIKEY FLVBXVXXXMLMOX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004789; Organic compounds; Organoheterocyclic compounds; Diazanaphthalenes; Benzodiazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018061.txt b/BAFG/MSBNK-BAFG-CSL23111018061.txt index 4a1b017fda4..105416b19ff 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018061.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018061.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCN1C(=O)C2=C(C=CC(=C2)I)N=C1OCCC CH$IUPAC: InChI=1S/C14H17IN2O2/c1-3-7-17-13(18)11-9-10(15)5-6-12(11)16-14(17)19-8-4-2/h5-6,9H,3-4,7-8H2,1-2H3 CH$LINK: CAS 189278-12-4 CH$LINK: INCHIKEY FLVBXVXXXMLMOX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004789; Organic compounds; Organoheterocyclic compounds; Diazanaphthalenes; Benzodiazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018062.txt b/BAFG/MSBNK-BAFG-CSL23111018062.txt index e36b3b6726f..f5e760cfb15 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018062.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018062.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCN1C(=O)C2=C(C=CC(=C2)I)N=C1OCCC CH$IUPAC: InChI=1S/C14H17IN2O2/c1-3-7-17-13(18)11-9-10(15)5-6-12(11)16-14(17)19-8-4-2/h5-6,9H,3-4,7-8H2,1-2H3 CH$LINK: CAS 189278-12-4 CH$LINK: INCHIKEY FLVBXVXXXMLMOX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004789; Organic compounds; Organoheterocyclic compounds; Diazanaphthalenes; Benzodiazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018063.txt b/BAFG/MSBNK-BAFG-CSL23111018063.txt index 62361155f53..f45718e7922 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018063.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018063.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCN1C(=O)C2=C(C=CC(=C2)I)N=C1OCCC CH$IUPAC: InChI=1S/C14H17IN2O2/c1-3-7-17-13(18)11-9-10(15)5-6-12(11)16-14(17)19-8-4-2/h5-6,9H,3-4,7-8H2,1-2H3 CH$LINK: CAS 189278-12-4 CH$LINK: INCHIKEY FLVBXVXXXMLMOX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004789; Organic compounds; Organoheterocyclic compounds; Diazanaphthalenes; Benzodiazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018064.txt b/BAFG/MSBNK-BAFG-CSL23111018064.txt index d1e3035a356..9e24e85d384 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018064.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018064.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCN1C(=O)C2=C(C=CC(=C2)I)N=C1OCCC CH$IUPAC: InChI=1S/C14H17IN2O2/c1-3-7-17-13(18)11-9-10(15)5-6-12(11)16-14(17)19-8-4-2/h5-6,9H,3-4,7-8H2,1-2H3 CH$LINK: CAS 189278-12-4 CH$LINK: INCHIKEY FLVBXVXXXMLMOX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004789; Organic compounds; Organoheterocyclic compounds; Diazanaphthalenes; Benzodiazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018065.txt b/BAFG/MSBNK-BAFG-CSL23111018065.txt index 01e2123d7bb..c676035ca08 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018065.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018065.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCN1C(=O)C2=C(C=CC(=C2)I)N=C1OCCC CH$IUPAC: InChI=1S/C14H17IN2O2/c1-3-7-17-13(18)11-9-10(15)5-6-12(11)16-14(17)19-8-4-2/h5-6,9H,3-4,7-8H2,1-2H3 CH$LINK: CAS 189278-12-4 CH$LINK: INCHIKEY FLVBXVXXXMLMOX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004789; Organic compounds; Organoheterocyclic compounds; Diazanaphthalenes; Benzodiazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018066.txt b/BAFG/MSBNK-BAFG-CSL23111018066.txt index 81d1c163b79..11c9dad3822 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018066.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018066.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCN1C(=O)C2=C(C=CC(=C2)I)N=C1OCCC CH$IUPAC: InChI=1S/C14H17IN2O2/c1-3-7-17-13(18)11-9-10(15)5-6-12(11)16-14(17)19-8-4-2/h5-6,9H,3-4,7-8H2,1-2H3 CH$LINK: CAS 189278-12-4 CH$LINK: INCHIKEY FLVBXVXXXMLMOX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004789; Organic compounds; Organoheterocyclic compounds; Diazanaphthalenes; Benzodiazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018067.txt b/BAFG/MSBNK-BAFG-CSL23111018067.txt index df8a448a7be..ca2efc697ab 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018067.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018067.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCN1C(=O)C2=C(C=CC(=C2)I)N=C1OCCC CH$IUPAC: InChI=1S/C14H17IN2O2/c1-3-7-17-13(18)11-9-10(15)5-6-12(11)16-14(17)19-8-4-2/h5-6,9H,3-4,7-8H2,1-2H3 CH$LINK: CAS 189278-12-4 CH$LINK: INCHIKEY FLVBXVXXXMLMOX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004789; Organic compounds; Organoheterocyclic compounds; Diazanaphthalenes; Benzodiazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018068.txt b/BAFG/MSBNK-BAFG-CSL23111018068.txt index 00302ce63a9..40d27e3a76f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018068.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018068.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCN1C(=O)C2=C(C=CC(=C2)I)N=C1OCCC CH$IUPAC: InChI=1S/C14H17IN2O2/c1-3-7-17-13(18)11-9-10(15)5-6-12(11)16-14(17)19-8-4-2/h5-6,9H,3-4,7-8H2,1-2H3 CH$LINK: CAS 189278-12-4 CH$LINK: INCHIKEY FLVBXVXXXMLMOX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004789; Organic compounds; Organoheterocyclic compounds; Diazanaphthalenes; Benzodiazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018069.txt b/BAFG/MSBNK-BAFG-CSL23111018069.txt index cde03ef079a..2e1f18b5091 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018069.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018069.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCN1C(=O)C2=C(C=CC(=C2)I)N=C1OCCC CH$IUPAC: InChI=1S/C14H17IN2O2/c1-3-7-17-13(18)11-9-10(15)5-6-12(11)16-14(17)19-8-4-2/h5-6,9H,3-4,7-8H2,1-2H3 CH$LINK: CAS 189278-12-4 CH$LINK: INCHIKEY FLVBXVXXXMLMOX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004789; Organic compounds; Organoheterocyclic compounds; Diazanaphthalenes; Benzodiazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018070.txt b/BAFG/MSBNK-BAFG-CSL23111018070.txt index 0051b543106..a8095ccdc51 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018070.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018070.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(=C(C(=C1C(=O)C2=C(C=CC(=C2C)Br)OC)OC)OC)OC CH$IUPAC: InChI=1S/C19H21BrO5/c1-10-9-14(23-4)18(24-5)19(25-6)15(10)17(21)16-11(2)12(20)7-8-13(16)22-3/h7-9H,1-6H3 CH$LINK: CAS 220899-03-6 CH$LINK: INCHIKEY AMSPWOYQQAWRRM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018071.txt b/BAFG/MSBNK-BAFG-CSL23111018071.txt index 98b6d6e5099..9e55e112218 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018071.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018071.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(=C(C(=C1C(=O)C2=C(C=CC(=C2C)Br)OC)OC)OC)OC CH$IUPAC: InChI=1S/C19H21BrO5/c1-10-9-14(23-4)18(24-5)19(25-6)15(10)17(21)16-11(2)12(20)7-8-13(16)22-3/h7-9H,1-6H3 CH$LINK: CAS 220899-03-6 CH$LINK: INCHIKEY AMSPWOYQQAWRRM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018072.txt b/BAFG/MSBNK-BAFG-CSL23111018072.txt index e8f75eacd31..1b465aacd36 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018072.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018072.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(=C(C(=C1C(=O)C2=C(C=CC(=C2C)Br)OC)OC)OC)OC CH$IUPAC: InChI=1S/C19H21BrO5/c1-10-9-14(23-4)18(24-5)19(25-6)15(10)17(21)16-11(2)12(20)7-8-13(16)22-3/h7-9H,1-6H3 CH$LINK: CAS 220899-03-6 CH$LINK: INCHIKEY AMSPWOYQQAWRRM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018073.txt b/BAFG/MSBNK-BAFG-CSL23111018073.txt index 3ca5f50f577..afa2cfa9d95 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018073.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018073.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(=C(C(=C1C(=O)C2=C(C=CC(=C2C)Br)OC)OC)OC)OC CH$IUPAC: InChI=1S/C19H21BrO5/c1-10-9-14(23-4)18(24-5)19(25-6)15(10)17(21)16-11(2)12(20)7-8-13(16)22-3/h7-9H,1-6H3 CH$LINK: CAS 220899-03-6 CH$LINK: INCHIKEY AMSPWOYQQAWRRM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018074.txt b/BAFG/MSBNK-BAFG-CSL23111018074.txt index 43a75e8bc11..8ac6157dad9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018074.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018074.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(=C(C(=C1C(=O)C2=C(C=CC(=C2C)Br)OC)OC)OC)OC CH$IUPAC: InChI=1S/C19H21BrO5/c1-10-9-14(23-4)18(24-5)19(25-6)15(10)17(21)16-11(2)12(20)7-8-13(16)22-3/h7-9H,1-6H3 CH$LINK: CAS 220899-03-6 CH$LINK: INCHIKEY AMSPWOYQQAWRRM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018075.txt b/BAFG/MSBNK-BAFG-CSL23111018075.txt index 7a12f9917fb..e82a306b327 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018075.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018075.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(=C(C(=C1C(=O)C2=C(C=CC(=C2C)Br)OC)OC)OC)OC CH$IUPAC: InChI=1S/C19H21BrO5/c1-10-9-14(23-4)18(24-5)19(25-6)15(10)17(21)16-11(2)12(20)7-8-13(16)22-3/h7-9H,1-6H3 CH$LINK: CAS 220899-03-6 CH$LINK: INCHIKEY AMSPWOYQQAWRRM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018076.txt b/BAFG/MSBNK-BAFG-CSL23111018076.txt index 5132259022c..1e2a1a5775b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018076.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018076.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(=C(C(=C1C(=O)C2=C(C=CC(=C2C)Br)OC)OC)OC)OC CH$IUPAC: InChI=1S/C19H21BrO5/c1-10-9-14(23-4)18(24-5)19(25-6)15(10)17(21)16-11(2)12(20)7-8-13(16)22-3/h7-9H,1-6H3 CH$LINK: CAS 220899-03-6 CH$LINK: INCHIKEY AMSPWOYQQAWRRM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018077.txt b/BAFG/MSBNK-BAFG-CSL23111018077.txt index 8c924a5888b..61f8af098d8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018077.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018077.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(=C(C(=C1C(=O)C2=C(C=CC(=C2C)Br)OC)OC)OC)OC CH$IUPAC: InChI=1S/C19H21BrO5/c1-10-9-14(23-4)18(24-5)19(25-6)15(10)17(21)16-11(2)12(20)7-8-13(16)22-3/h7-9H,1-6H3 CH$LINK: CAS 220899-03-6 CH$LINK: INCHIKEY AMSPWOYQQAWRRM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018078.txt b/BAFG/MSBNK-BAFG-CSL23111018078.txt index f4b73d0de11..692a75f5e91 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018078.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018078.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(=C(C(=C1C(=O)C2=C(C=CC(=C2C)Br)OC)OC)OC)OC CH$IUPAC: InChI=1S/C19H21BrO5/c1-10-9-14(23-4)18(24-5)19(25-6)15(10)17(21)16-11(2)12(20)7-8-13(16)22-3/h7-9H,1-6H3 CH$LINK: CAS 220899-03-6 CH$LINK: INCHIKEY AMSPWOYQQAWRRM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018079.txt b/BAFG/MSBNK-BAFG-CSL23111018079.txt index 240b4a82a35..43f0435be33 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018079.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018079.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(=C(C(=C1C(=O)C2=C(C=CC(=C2C)Br)OC)OC)OC)OC CH$IUPAC: InChI=1S/C19H21BrO5/c1-10-9-14(23-4)18(24-5)19(25-6)15(10)17(21)16-11(2)12(20)7-8-13(16)22-3/h7-9H,1-6H3 CH$LINK: CAS 220899-03-6 CH$LINK: INCHIKEY AMSPWOYQQAWRRM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018080.txt b/BAFG/MSBNK-BAFG-CSL23111018080.txt index 43bf24c1ea6..30795386bae 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018080.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018080.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(=C(C(=C1C(=O)C2=C(C=CC(=C2C)Br)OC)OC)OC)OC CH$IUPAC: InChI=1S/C19H21BrO5/c1-10-9-14(23-4)18(24-5)19(25-6)15(10)17(21)16-11(2)12(20)7-8-13(16)22-3/h7-9H,1-6H3 CH$LINK: CAS 220899-03-6 CH$LINK: INCHIKEY AMSPWOYQQAWRRM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018081.txt b/BAFG/MSBNK-BAFG-CSL23111018081.txt index 1bc1c53f2b9..5826e9d7bed 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018081.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018081.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(=C(C(=C1C(=O)C2=C(C=CC(=C2C)Br)OC)OC)OC)OC CH$IUPAC: InChI=1S/C19H21BrO5/c1-10-9-14(23-4)18(24-5)19(25-6)15(10)17(21)16-11(2)12(20)7-8-13(16)22-3/h7-9H,1-6H3 CH$LINK: CAS 220899-03-6 CH$LINK: INCHIKEY AMSPWOYQQAWRRM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018082.txt b/BAFG/MSBNK-BAFG-CSL23111018082.txt index 2b329999d1d..91042231753 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018082.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018082.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(=C(C(=C1C(=O)C2=C(C=CC(=C2C)Br)OC)OC)OC)OC CH$IUPAC: InChI=1S/C19H21BrO5/c1-10-9-14(23-4)18(24-5)19(25-6)15(10)17(21)16-11(2)12(20)7-8-13(16)22-3/h7-9H,1-6H3 CH$LINK: CAS 220899-03-6 CH$LINK: INCHIKEY AMSPWOYQQAWRRM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018083.txt b/BAFG/MSBNK-BAFG-CSL23111018083.txt index 111bea8c70c..35869467b4b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018083.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018083.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(=C(C(=C1C(=O)C2=C(C=CC(=C2C)Br)OC)OC)OC)OC CH$IUPAC: InChI=1S/C19H21BrO5/c1-10-9-14(23-4)18(24-5)19(25-6)15(10)17(21)16-11(2)12(20)7-8-13(16)22-3/h7-9H,1-6H3 CH$LINK: CAS 220899-03-6 CH$LINK: INCHIKEY AMSPWOYQQAWRRM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018084.txt b/BAFG/MSBNK-BAFG-CSL23111018084.txt index d9cf4fd9594..2da6195d8f6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018084.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018084.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(=C(C(=C1C(=O)C2=C(C=CC(=C2C)Br)OC)OC)OC)OC CH$IUPAC: InChI=1S/C19H21BrO5/c1-10-9-14(23-4)18(24-5)19(25-6)15(10)17(21)16-11(2)12(20)7-8-13(16)22-3/h7-9H,1-6H3 CH$LINK: CAS 220899-03-6 CH$LINK: INCHIKEY AMSPWOYQQAWRRM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018085.txt b/BAFG/MSBNK-BAFG-CSL23111018085.txt index a6b4aa5b490..a28fca0db77 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018085.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018085.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(=C(C(=C1C(=O)C2=C(C=CC(=C2C)Br)OC)OC)OC)OC CH$IUPAC: InChI=1S/C19H21BrO5/c1-10-9-14(23-4)18(24-5)19(25-6)15(10)17(21)16-11(2)12(20)7-8-13(16)22-3/h7-9H,1-6H3 CH$LINK: CAS 220899-03-6 CH$LINK: INCHIKEY AMSPWOYQQAWRRM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018086.txt b/BAFG/MSBNK-BAFG-CSL23111018086.txt index f4b368e9a69..9ef6f27ea7e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018086.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018086.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=NC(=C1Cl)C(=O)O)Cl CH$IUPAC: InChI=1S/C6H3Cl2NO2/c7-3-1-2-4(8)9-5(3)6(10)11/h1-2H,(H,10,11) CH$LINK: CAS 1702-17-6 CH$LINK: INCHIKEY HUBANNPOLNYSAD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001322; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridinecarboxylic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018087.txt b/BAFG/MSBNK-BAFG-CSL23111018087.txt index cf04efe4709..50bb6e153bf 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018087.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018087.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=NC(=C1Cl)C(=O)O)Cl CH$IUPAC: InChI=1S/C6H3Cl2NO2/c7-3-1-2-4(8)9-5(3)6(10)11/h1-2H,(H,10,11) CH$LINK: CAS 1702-17-6 CH$LINK: INCHIKEY HUBANNPOLNYSAD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001322; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridinecarboxylic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018088.txt b/BAFG/MSBNK-BAFG-CSL23111018088.txt index f4a969986f3..3f70379d136 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018088.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018088.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=NC(=C1Cl)C(=O)O)Cl CH$IUPAC: InChI=1S/C6H3Cl2NO2/c7-3-1-2-4(8)9-5(3)6(10)11/h1-2H,(H,10,11) CH$LINK: CAS 1702-17-6 CH$LINK: INCHIKEY HUBANNPOLNYSAD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001322; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridinecarboxylic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018089.txt b/BAFG/MSBNK-BAFG-CSL23111018089.txt index 34aaf7f3055..fbfd1319bd2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018089.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018089.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=NC(=C1Cl)C(=O)O)Cl CH$IUPAC: InChI=1S/C6H3Cl2NO2/c7-3-1-2-4(8)9-5(3)6(10)11/h1-2H,(H,10,11) CH$LINK: CAS 1702-17-6 CH$LINK: INCHIKEY HUBANNPOLNYSAD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001322; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridinecarboxylic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018090.txt b/BAFG/MSBNK-BAFG-CSL23111018090.txt index e37447edade..7841acb7083 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018090.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018090.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=NC(=C1Cl)C(=O)O)Cl CH$IUPAC: InChI=1S/C6H3Cl2NO2/c7-3-1-2-4(8)9-5(3)6(10)11/h1-2H,(H,10,11) CH$LINK: CAS 1702-17-6 CH$LINK: INCHIKEY HUBANNPOLNYSAD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001322; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridinecarboxylic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018091.txt b/BAFG/MSBNK-BAFG-CSL23111018091.txt index 81adf72aa33..4729dbe4d21 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018091.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018091.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=NC(=C1Cl)C(=O)O)Cl CH$IUPAC: InChI=1S/C6H3Cl2NO2/c7-3-1-2-4(8)9-5(3)6(10)11/h1-2H,(H,10,11) CH$LINK: CAS 1702-17-6 CH$LINK: INCHIKEY HUBANNPOLNYSAD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001322; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridinecarboxylic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018092.txt b/BAFG/MSBNK-BAFG-CSL23111018092.txt index 40473ccb233..d0292af5987 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018092.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018092.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=NC(=C1Cl)C(=O)O)Cl CH$IUPAC: InChI=1S/C6H3Cl2NO2/c7-3-1-2-4(8)9-5(3)6(10)11/h1-2H,(H,10,11) CH$LINK: CAS 1702-17-6 CH$LINK: INCHIKEY HUBANNPOLNYSAD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001322; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridinecarboxylic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018093.txt b/BAFG/MSBNK-BAFG-CSL23111018093.txt index 34f3a194727..db19ad8ac86 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018093.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018093.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=NC(=C1Cl)C(=O)O)Cl CH$IUPAC: InChI=1S/C6H3Cl2NO2/c7-3-1-2-4(8)9-5(3)6(10)11/h1-2H,(H,10,11) CH$LINK: CAS 1702-17-6 CH$LINK: INCHIKEY HUBANNPOLNYSAD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001322; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridinecarboxylic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018094.txt b/BAFG/MSBNK-BAFG-CSL23111018094.txt index fbd073f6104..43b11068a55 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018094.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018094.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=NC(=C1Cl)C(=O)O)Cl CH$IUPAC: InChI=1S/C6H3Cl2NO2/c7-3-1-2-4(8)9-5(3)6(10)11/h1-2H,(H,10,11) CH$LINK: CAS 1702-17-6 CH$LINK: INCHIKEY HUBANNPOLNYSAD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001322; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridinecarboxylic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018095.txt b/BAFG/MSBNK-BAFG-CSL23111018095.txt index 8635466ced0..90e8130658c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018095.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018095.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=NC(=C1Cl)C(=O)O)Cl CH$IUPAC: InChI=1S/C6H3Cl2NO2/c7-3-1-2-4(8)9-5(3)6(10)11/h1-2H,(H,10,11) CH$LINK: CAS 1702-17-6 CH$LINK: INCHIKEY HUBANNPOLNYSAD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001322; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridinecarboxylic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018096.txt b/BAFG/MSBNK-BAFG-CSL23111018096.txt index 0b1646f7c4f..e3c9b58bcab 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018096.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018096.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=NC(=C1Cl)C(=O)O)Cl CH$IUPAC: InChI=1S/C6H3Cl2NO2/c7-3-1-2-4(8)9-5(3)6(10)11/h1-2H,(H,10,11) CH$LINK: CAS 1702-17-6 CH$LINK: INCHIKEY HUBANNPOLNYSAD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001322; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridinecarboxylic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018097.txt b/BAFG/MSBNK-BAFG-CSL23111018097.txt index 4640083e9c5..95211aba19a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018097.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018097.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=NC(=C1Cl)C(=O)O)Cl CH$IUPAC: InChI=1S/C6H3Cl2NO2/c7-3-1-2-4(8)9-5(3)6(10)11/h1-2H,(H,10,11) CH$LINK: CAS 1702-17-6 CH$LINK: INCHIKEY HUBANNPOLNYSAD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001322; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridinecarboxylic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018098.txt b/BAFG/MSBNK-BAFG-CSL23111018098.txt index 4cc0213bb3e..48649f42b99 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018098.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018098.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=NC(=C1Cl)C(=O)O)Cl CH$IUPAC: InChI=1S/C6H3Cl2NO2/c7-3-1-2-4(8)9-5(3)6(10)11/h1-2H,(H,10,11) CH$LINK: CAS 1702-17-6 CH$LINK: INCHIKEY HUBANNPOLNYSAD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001322; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridinecarboxylic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018099.txt b/BAFG/MSBNK-BAFG-CSL23111018099.txt index c55094a47ef..14037faacb7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018099.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018099.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=NC(=C1Cl)C(=O)O)Cl CH$IUPAC: InChI=1S/C6H3Cl2NO2/c7-3-1-2-4(8)9-5(3)6(10)11/h1-2H,(H,10,11) CH$LINK: CAS 1702-17-6 CH$LINK: INCHIKEY HUBANNPOLNYSAD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001322; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridinecarboxylic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018100.txt b/BAFG/MSBNK-BAFG-CSL23111018100.txt index 3a1a0b923ad..a3ffee5a7c1 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018100.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018100.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=NC(=C1Cl)C(=O)O)Cl CH$IUPAC: InChI=1S/C6H3Cl2NO2/c7-3-1-2-4(8)9-5(3)6(10)11/h1-2H,(H,10,11) CH$LINK: CAS 1702-17-6 CH$LINK: INCHIKEY HUBANNPOLNYSAD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001322; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridinecarboxylic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018101.txt b/BAFG/MSBNK-BAFG-CSL23111018101.txt index d5a30a57adf..a8af4b4f8f5 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018101.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018101.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)C1C2CCC1C3=C2C=CC=C3NC(=O)C4=CN(N=C4C(F)F)C CH$IUPAC: InChI=1S/C20H23F2N3O/c1-10(2)16-12-7-8-13(16)17-11(12)5-4-6-15(17)23-20(26)14-9-25(3)24-18(14)19(21)22/h4-6,9-10,12-13,16,19H,7-8H2,1-3H3,(H,23,26) CH$LINK: CAS 881685-58-1 CH$LINK: INCHIKEY XTDZGXBTXBEZDN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000048; Organic compounds; Benzenoids; Tetralins AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018102.txt b/BAFG/MSBNK-BAFG-CSL23111018102.txt index 1fb9e62b92d..0dc74e87ff3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018102.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018102.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)C1C2CCC1C3=C2C=CC=C3NC(=O)C4=CN(N=C4C(F)F)C CH$IUPAC: InChI=1S/C20H23F2N3O/c1-10(2)16-12-7-8-13(16)17-11(12)5-4-6-15(17)23-20(26)14-9-25(3)24-18(14)19(21)22/h4-6,9-10,12-13,16,19H,7-8H2,1-3H3,(H,23,26) CH$LINK: CAS 881685-58-1 CH$LINK: INCHIKEY XTDZGXBTXBEZDN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000048; Organic compounds; Benzenoids; Tetralins AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018103.txt b/BAFG/MSBNK-BAFG-CSL23111018103.txt index 3abd7d31746..7b2feae5557 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018103.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018103.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)C1C2CCC1C3=C2C=CC=C3NC(=O)C4=CN(N=C4C(F)F)C CH$IUPAC: InChI=1S/C20H23F2N3O/c1-10(2)16-12-7-8-13(16)17-11(12)5-4-6-15(17)23-20(26)14-9-25(3)24-18(14)19(21)22/h4-6,9-10,12-13,16,19H,7-8H2,1-3H3,(H,23,26) CH$LINK: CAS 881685-58-1 CH$LINK: INCHIKEY XTDZGXBTXBEZDN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000048; Organic compounds; Benzenoids; Tetralins AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018104.txt b/BAFG/MSBNK-BAFG-CSL23111018104.txt index f861c422acc..b87de65255f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018104.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018104.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)C1C2CCC1C3=C2C=CC=C3NC(=O)C4=CN(N=C4C(F)F)C CH$IUPAC: InChI=1S/C20H23F2N3O/c1-10(2)16-12-7-8-13(16)17-11(12)5-4-6-15(17)23-20(26)14-9-25(3)24-18(14)19(21)22/h4-6,9-10,12-13,16,19H,7-8H2,1-3H3,(H,23,26) CH$LINK: CAS 881685-58-1 CH$LINK: INCHIKEY XTDZGXBTXBEZDN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000048; Organic compounds; Benzenoids; Tetralins AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018105.txt b/BAFG/MSBNK-BAFG-CSL23111018105.txt index 5d0c8c15c4a..80345ce103d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018105.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018105.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)C1C2CCC1C3=C2C=CC=C3NC(=O)C4=CN(N=C4C(F)F)C CH$IUPAC: InChI=1S/C20H23F2N3O/c1-10(2)16-12-7-8-13(16)17-11(12)5-4-6-15(17)23-20(26)14-9-25(3)24-18(14)19(21)22/h4-6,9-10,12-13,16,19H,7-8H2,1-3H3,(H,23,26) CH$LINK: CAS 881685-58-1 CH$LINK: INCHIKEY XTDZGXBTXBEZDN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000048; Organic compounds; Benzenoids; Tetralins AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018106.txt b/BAFG/MSBNK-BAFG-CSL23111018106.txt index a6b3aa29ce2..1dc0efcb8c7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018106.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018106.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)C1C2CCC1C3=C2C=CC=C3NC(=O)C4=CN(N=C4C(F)F)C CH$IUPAC: InChI=1S/C20H23F2N3O/c1-10(2)16-12-7-8-13(16)17-11(12)5-4-6-15(17)23-20(26)14-9-25(3)24-18(14)19(21)22/h4-6,9-10,12-13,16,19H,7-8H2,1-3H3,(H,23,26) CH$LINK: CAS 881685-58-1 CH$LINK: INCHIKEY XTDZGXBTXBEZDN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000048; Organic compounds; Benzenoids; Tetralins AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018107.txt b/BAFG/MSBNK-BAFG-CSL23111018107.txt index 432caba68e5..ccdea7b1193 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018107.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018107.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)C1C2CCC1C3=C2C=CC=C3NC(=O)C4=CN(N=C4C(F)F)C CH$IUPAC: InChI=1S/C20H23F2N3O/c1-10(2)16-12-7-8-13(16)17-11(12)5-4-6-15(17)23-20(26)14-9-25(3)24-18(14)19(21)22/h4-6,9-10,12-13,16,19H,7-8H2,1-3H3,(H,23,26) CH$LINK: CAS 881685-58-1 CH$LINK: INCHIKEY XTDZGXBTXBEZDN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000048; Organic compounds; Benzenoids; Tetralins AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018108.txt b/BAFG/MSBNK-BAFG-CSL23111018108.txt index fff4880aae6..771384e348e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018108.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018108.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)C1C2CCC1C3=C2C=CC=C3NC(=O)C4=CN(N=C4C(F)F)C CH$IUPAC: InChI=1S/C20H23F2N3O/c1-10(2)16-12-7-8-13(16)17-11(12)5-4-6-15(17)23-20(26)14-9-25(3)24-18(14)19(21)22/h4-6,9-10,12-13,16,19H,7-8H2,1-3H3,(H,23,26) CH$LINK: CAS 881685-58-1 CH$LINK: INCHIKEY XTDZGXBTXBEZDN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000048; Organic compounds; Benzenoids; Tetralins AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018109.txt b/BAFG/MSBNK-BAFG-CSL23111018109.txt index 4b206a99156..b159a2a4822 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018109.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018109.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)C1C2CCC1C3=C2C=CC=C3NC(=O)C4=CN(N=C4C(F)F)C CH$IUPAC: InChI=1S/C20H23F2N3O/c1-10(2)16-12-7-8-13(16)17-11(12)5-4-6-15(17)23-20(26)14-9-25(3)24-18(14)19(21)22/h4-6,9-10,12-13,16,19H,7-8H2,1-3H3,(H,23,26) CH$LINK: CAS 881685-58-1 CH$LINK: INCHIKEY XTDZGXBTXBEZDN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000048; Organic compounds; Benzenoids; Tetralins AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018110.txt b/BAFG/MSBNK-BAFG-CSL23111018110.txt index 14a26ee179a..c127fd3d94b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018110.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018110.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)C1C2CCC1C3=C2C=CC=C3NC(=O)C4=CN(N=C4C(F)F)C CH$IUPAC: InChI=1S/C20H23F2N3O/c1-10(2)16-12-7-8-13(16)17-11(12)5-4-6-15(17)23-20(26)14-9-25(3)24-18(14)19(21)22/h4-6,9-10,12-13,16,19H,7-8H2,1-3H3,(H,23,26) CH$LINK: CAS 881685-58-1 CH$LINK: INCHIKEY XTDZGXBTXBEZDN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000048; Organic compounds; Benzenoids; Tetralins AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018111.txt b/BAFG/MSBNK-BAFG-CSL23111018111.txt index 21193428956..f939c8cf8f7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018111.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018111.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)C1C2CCC1C3=C2C=CC=C3NC(=O)C4=CN(N=C4C(F)F)C CH$IUPAC: InChI=1S/C20H23F2N3O/c1-10(2)16-12-7-8-13(16)17-11(12)5-4-6-15(17)23-20(26)14-9-25(3)24-18(14)19(21)22/h4-6,9-10,12-13,16,19H,7-8H2,1-3H3,(H,23,26) CH$LINK: CAS 881685-58-1 CH$LINK: INCHIKEY XTDZGXBTXBEZDN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000048; Organic compounds; Benzenoids; Tetralins AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018112.txt b/BAFG/MSBNK-BAFG-CSL23111018112.txt index 279b902eabe..7fb69f97c7e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018112.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018112.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)C1C2CCC1C3=C2C=CC=C3NC(=O)C4=CN(N=C4C(F)F)C CH$IUPAC: InChI=1S/C20H23F2N3O/c1-10(2)16-12-7-8-13(16)17-11(12)5-4-6-15(17)23-20(26)14-9-25(3)24-18(14)19(21)22/h4-6,9-10,12-13,16,19H,7-8H2,1-3H3,(H,23,26) CH$LINK: CAS 881685-58-1 CH$LINK: INCHIKEY XTDZGXBTXBEZDN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000048; Organic compounds; Benzenoids; Tetralins AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018113.txt b/BAFG/MSBNK-BAFG-CSL23111018113.txt index abee688aef8..fb498cad2c7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018113.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018113.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)C1C2CCC1C3=C2C=CC=C3NC(=O)C4=CN(N=C4C(F)F)C CH$IUPAC: InChI=1S/C20H23F2N3O/c1-10(2)16-12-7-8-13(16)17-11(12)5-4-6-15(17)23-20(26)14-9-25(3)24-18(14)19(21)22/h4-6,9-10,12-13,16,19H,7-8H2,1-3H3,(H,23,26) CH$LINK: CAS 881685-58-1 CH$LINK: INCHIKEY XTDZGXBTXBEZDN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000048; Organic compounds; Benzenoids; Tetralins AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018114.txt b/BAFG/MSBNK-BAFG-CSL23111018114.txt index 613ef0ca352..b30b45afaf6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018114.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018114.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)C1C2CCC1C3=C2C=CC=C3NC(=O)C4=CN(N=C4C(F)F)C CH$IUPAC: InChI=1S/C20H23F2N3O/c1-10(2)16-12-7-8-13(16)17-11(12)5-4-6-15(17)23-20(26)14-9-25(3)24-18(14)19(21)22/h4-6,9-10,12-13,16,19H,7-8H2,1-3H3,(H,23,26) CH$LINK: CAS 881685-58-1 CH$LINK: INCHIKEY XTDZGXBTXBEZDN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000048; Organic compounds; Benzenoids; Tetralins AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018115.txt b/BAFG/MSBNK-BAFG-CSL23111018115.txt index 46f4551c584..9e02ea29d21 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018115.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018115.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)C1C2CCC1C3=C2C=CC=C3NC(=O)C4=CN(N=C4C(F)F)C CH$IUPAC: InChI=1S/C20H23F2N3O/c1-10(2)16-12-7-8-13(16)17-11(12)5-4-6-15(17)23-20(26)14-9-25(3)24-18(14)19(21)22/h4-6,9-10,12-13,16,19H,7-8H2,1-3H3,(H,23,26) CH$LINK: CAS 881685-58-1 CH$LINK: INCHIKEY XTDZGXBTXBEZDN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000048; Organic compounds; Benzenoids; Tetralins AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018116.txt b/BAFG/MSBNK-BAFG-CSL23111018116.txt index e7f0582135d..c849dc40e54 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018116.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018116.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)C1C2CCC1C3=C2C=CC=C3NC(=O)C4=CN(N=C4C(F)F)C CH$IUPAC: InChI=1S/C20H23F2N3O/c1-10(2)16-12-7-8-13(16)17-11(12)5-4-6-15(17)23-20(26)14-9-25(3)24-18(14)19(21)22/h4-6,9-10,12-13,16,19H,7-8H2,1-3H3,(H,23,26) CH$LINK: CAS 881685-58-1 CH$LINK: INCHIKEY XTDZGXBTXBEZDN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000048; Organic compounds; Benzenoids; Tetralins AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018117.txt b/BAFG/MSBNK-BAFG-CSL23111018117.txt index 93ad12b3b6e..73525d35ab6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018117.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018117.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C=C(C(=N1)C(F)F)C(=O)NC2=C(C=C(C=C2)F)C3=CC(=C(C=C3)Cl)Cl CH$IUPAC: InChI=1S/C18H12Cl2F3N3O/c1-26-8-12(16(25-26)17(22)23)18(27)24-15-5-3-10(21)7-11(15)9-2-4-13(19)14(20)6-9/h2-8,17H,1H3,(H,24,27) CH$LINK: CAS 581809-46-3 CH$LINK: INCHIKEY LDLMOOXUCMHBMZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018118.txt b/BAFG/MSBNK-BAFG-CSL23111018118.txt index 9d62b2d8f05..3b73582de45 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018118.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018118.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C=C(C(=N1)C(F)F)C(=O)NC2=C(C=C(C=C2)F)C3=CC(=C(C=C3)Cl)Cl CH$IUPAC: InChI=1S/C18H12Cl2F3N3O/c1-26-8-12(16(25-26)17(22)23)18(27)24-15-5-3-10(21)7-11(15)9-2-4-13(19)14(20)6-9/h2-8,17H,1H3,(H,24,27) CH$LINK: CAS 581809-46-3 CH$LINK: INCHIKEY LDLMOOXUCMHBMZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018119.txt b/BAFG/MSBNK-BAFG-CSL23111018119.txt index 21abde8a8d4..95f39f7b3f2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018119.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018119.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C=C(C(=N1)C(F)F)C(=O)NC2=C(C=C(C=C2)F)C3=CC(=C(C=C3)Cl)Cl CH$IUPAC: InChI=1S/C18H12Cl2F3N3O/c1-26-8-12(16(25-26)17(22)23)18(27)24-15-5-3-10(21)7-11(15)9-2-4-13(19)14(20)6-9/h2-8,17H,1H3,(H,24,27) CH$LINK: CAS 581809-46-3 CH$LINK: INCHIKEY LDLMOOXUCMHBMZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018120.txt b/BAFG/MSBNK-BAFG-CSL23111018120.txt index fb805fb8add..5f33c25c206 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018120.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018120.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C=C(C(=N1)C(F)F)C(=O)NC2=C(C=C(C=C2)F)C3=CC(=C(C=C3)Cl)Cl CH$IUPAC: InChI=1S/C18H12Cl2F3N3O/c1-26-8-12(16(25-26)17(22)23)18(27)24-15-5-3-10(21)7-11(15)9-2-4-13(19)14(20)6-9/h2-8,17H,1H3,(H,24,27) CH$LINK: CAS 581809-46-3 CH$LINK: INCHIKEY LDLMOOXUCMHBMZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018121.txt b/BAFG/MSBNK-BAFG-CSL23111018121.txt index 57461e286e7..936eec1024c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018121.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018121.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C=C(C(=N1)C(F)F)C(=O)NC2=C(C=C(C=C2)F)C3=CC(=C(C=C3)Cl)Cl CH$IUPAC: InChI=1S/C18H12Cl2F3N3O/c1-26-8-12(16(25-26)17(22)23)18(27)24-15-5-3-10(21)7-11(15)9-2-4-13(19)14(20)6-9/h2-8,17H,1H3,(H,24,27) CH$LINK: CAS 581809-46-3 CH$LINK: INCHIKEY LDLMOOXUCMHBMZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018122.txt b/BAFG/MSBNK-BAFG-CSL23111018122.txt index 18e85493b87..5fe780ef5bc 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018122.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018122.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C=C(C(=N1)C(F)F)C(=O)NC2=C(C=C(C=C2)F)C3=CC(=C(C=C3)Cl)Cl CH$IUPAC: InChI=1S/C18H12Cl2F3N3O/c1-26-8-12(16(25-26)17(22)23)18(27)24-15-5-3-10(21)7-11(15)9-2-4-13(19)14(20)6-9/h2-8,17H,1H3,(H,24,27) CH$LINK: CAS 581809-46-3 CH$LINK: INCHIKEY LDLMOOXUCMHBMZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018123.txt b/BAFG/MSBNK-BAFG-CSL23111018123.txt index 6a4b120030d..dfee4e83516 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018123.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018123.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C=C(C(=N1)C(F)F)C(=O)NC2=C(C=C(C=C2)F)C3=CC(=C(C=C3)Cl)Cl CH$IUPAC: InChI=1S/C18H12Cl2F3N3O/c1-26-8-12(16(25-26)17(22)23)18(27)24-15-5-3-10(21)7-11(15)9-2-4-13(19)14(20)6-9/h2-8,17H,1H3,(H,24,27) CH$LINK: CAS 581809-46-3 CH$LINK: INCHIKEY LDLMOOXUCMHBMZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018124.txt b/BAFG/MSBNK-BAFG-CSL23111018124.txt index fc594c7948d..49aa1b70374 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018124.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018124.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C=C(C(=N1)C(F)F)C(=O)NC2=C(C=C(C=C2)F)C3=CC(=C(C=C3)Cl)Cl CH$IUPAC: InChI=1S/C18H12Cl2F3N3O/c1-26-8-12(16(25-26)17(22)23)18(27)24-15-5-3-10(21)7-11(15)9-2-4-13(19)14(20)6-9/h2-8,17H,1H3,(H,24,27) CH$LINK: CAS 581809-46-3 CH$LINK: INCHIKEY LDLMOOXUCMHBMZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018125.txt b/BAFG/MSBNK-BAFG-CSL23111018125.txt index 77cfd6bc864..11f790e076b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018125.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018125.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C=C(C(=N1)C(F)F)C(=O)NC2=C(C=C(C=C2)F)C3=CC(=C(C=C3)Cl)Cl CH$IUPAC: InChI=1S/C18H12Cl2F3N3O/c1-26-8-12(16(25-26)17(22)23)18(27)24-15-5-3-10(21)7-11(15)9-2-4-13(19)14(20)6-9/h2-8,17H,1H3,(H,24,27) CH$LINK: CAS 581809-46-3 CH$LINK: INCHIKEY LDLMOOXUCMHBMZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018126.txt b/BAFG/MSBNK-BAFG-CSL23111018126.txt index f0e2c055024..77dfff10446 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018126.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018126.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C=C(C(=N1)C(F)F)C(=O)NC2=C(C=C(C=C2)F)C3=CC(=C(C=C3)Cl)Cl CH$IUPAC: InChI=1S/C18H12Cl2F3N3O/c1-26-8-12(16(25-26)17(22)23)18(27)24-15-5-3-10(21)7-11(15)9-2-4-13(19)14(20)6-9/h2-8,17H,1H3,(H,24,27) CH$LINK: CAS 581809-46-3 CH$LINK: INCHIKEY LDLMOOXUCMHBMZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018127.txt b/BAFG/MSBNK-BAFG-CSL23111018127.txt index 8a9f16e9943..3073d8966e9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018127.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018127.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C=C(C(=N1)C(F)F)C(=O)NC2=C(C=C(C=C2)F)C3=CC(=C(C=C3)Cl)Cl CH$IUPAC: InChI=1S/C18H12Cl2F3N3O/c1-26-8-12(16(25-26)17(22)23)18(27)24-15-5-3-10(21)7-11(15)9-2-4-13(19)14(20)6-9/h2-8,17H,1H3,(H,24,27) CH$LINK: CAS 581809-46-3 CH$LINK: INCHIKEY LDLMOOXUCMHBMZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018128.txt b/BAFG/MSBNK-BAFG-CSL23111018128.txt index 297b2e80a08..5d5237be74f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018128.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018128.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C=C(C(=N1)C(F)F)C(=O)NC2=C(C=C(C=C2)F)C3=CC(=C(C=C3)Cl)Cl CH$IUPAC: InChI=1S/C18H12Cl2F3N3O/c1-26-8-12(16(25-26)17(22)23)18(27)24-15-5-3-10(21)7-11(15)9-2-4-13(19)14(20)6-9/h2-8,17H,1H3,(H,24,27) CH$LINK: CAS 581809-46-3 CH$LINK: INCHIKEY LDLMOOXUCMHBMZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018129.txt b/BAFG/MSBNK-BAFG-CSL23111018129.txt index 5cac6223e22..4c55a683679 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018129.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018129.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C=C(C(=N1)C(F)F)C(=O)NC2=C(C=C(C=C2)F)C3=CC(=C(C=C3)Cl)Cl CH$IUPAC: InChI=1S/C18H12Cl2F3N3O/c1-26-8-12(16(25-26)17(22)23)18(27)24-15-5-3-10(21)7-11(15)9-2-4-13(19)14(20)6-9/h2-8,17H,1H3,(H,24,27) CH$LINK: CAS 581809-46-3 CH$LINK: INCHIKEY LDLMOOXUCMHBMZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018130.txt b/BAFG/MSBNK-BAFG-CSL23111018130.txt index 0114113bd06..6776cf05ab7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018130.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018130.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C=C(C(=N1)C(F)F)C(=O)NC2=C(C=C(C=C2)F)C3=CC(=C(C=C3)Cl)Cl CH$IUPAC: InChI=1S/C18H12Cl2F3N3O/c1-26-8-12(16(25-26)17(22)23)18(27)24-15-5-3-10(21)7-11(15)9-2-4-13(19)14(20)6-9/h2-8,17H,1H3,(H,24,27) CH$LINK: CAS 581809-46-3 CH$LINK: INCHIKEY LDLMOOXUCMHBMZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018131.txt b/BAFG/MSBNK-BAFG-CSL23111018131.txt index de21d53f2c1..02c905c5ddf 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018131.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018131.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C=C(C(=N1)C(F)F)C(=O)NC2=C(C=C(C=C2)F)C3=CC(=C(C=C3)Cl)Cl CH$IUPAC: InChI=1S/C18H12Cl2F3N3O/c1-26-8-12(16(25-26)17(22)23)18(27)24-15-5-3-10(21)7-11(15)9-2-4-13(19)14(20)6-9/h2-8,17H,1H3,(H,24,27) CH$LINK: CAS 581809-46-3 CH$LINK: INCHIKEY LDLMOOXUCMHBMZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018132.txt b/BAFG/MSBNK-BAFG-CSL23111018132.txt index 8c6b25bc003..81d5a6dc311 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018132.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018132.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C=C(C(=N1)C(F)F)C(=O)NC2=C(C=C(C=C2)F)C3=CC(=C(C=C3)Cl)Cl CH$IUPAC: InChI=1S/C18H12Cl2F3N3O/c1-26-8-12(16(25-26)17(22)23)18(27)24-15-5-3-10(21)7-11(15)9-2-4-13(19)14(20)6-9/h2-8,17H,1H3,(H,24,27) CH$LINK: CAS 581809-46-3 CH$LINK: INCHIKEY LDLMOOXUCMHBMZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018133.txt b/BAFG/MSBNK-BAFG-CSL23111018133.txt index a86a34ceb24..f8e15a18e02 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018133.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018133.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCOC(=O)NCCCN(C)C CH$IUPAC: InChI=1S/C9H20N2O2/c1-4-8-13-9(12)10-6-5-7-11(2)3/h4-8H2,1-3H3,(H,10,12) CH$LINK: CAS 24579-73-5 CH$LINK: INCHIKEY WZZLDXDUQPOXNW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018134.txt b/BAFG/MSBNK-BAFG-CSL23111018134.txt index 303131a3fe8..c33782a5833 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018134.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018134.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCOC(=O)NCCCN(C)C CH$IUPAC: InChI=1S/C9H20N2O2/c1-4-8-13-9(12)10-6-5-7-11(2)3/h4-8H2,1-3H3,(H,10,12) CH$LINK: CAS 24579-73-5 CH$LINK: INCHIKEY WZZLDXDUQPOXNW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018135.txt b/BAFG/MSBNK-BAFG-CSL23111018135.txt index 56c07658395..455d73c7f33 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018135.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018135.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCOC(=O)NCCCN(C)C CH$IUPAC: InChI=1S/C9H20N2O2/c1-4-8-13-9(12)10-6-5-7-11(2)3/h4-8H2,1-3H3,(H,10,12) CH$LINK: CAS 24579-73-5 CH$LINK: INCHIKEY WZZLDXDUQPOXNW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018136.txt b/BAFG/MSBNK-BAFG-CSL23111018136.txt index 90e9f578508..4588f7292fc 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018136.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018136.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCOC(=O)NCCCN(C)C CH$IUPAC: InChI=1S/C9H20N2O2/c1-4-8-13-9(12)10-6-5-7-11(2)3/h4-8H2,1-3H3,(H,10,12) CH$LINK: CAS 24579-73-5 CH$LINK: INCHIKEY WZZLDXDUQPOXNW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018137.txt b/BAFG/MSBNK-BAFG-CSL23111018137.txt index d75ecb2a8dc..2a157c17adc 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018137.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018137.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCOC(=O)NCCCN(C)C CH$IUPAC: InChI=1S/C9H20N2O2/c1-4-8-13-9(12)10-6-5-7-11(2)3/h4-8H2,1-3H3,(H,10,12) CH$LINK: CAS 24579-73-5 CH$LINK: INCHIKEY WZZLDXDUQPOXNW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018138.txt b/BAFG/MSBNK-BAFG-CSL23111018138.txt index 670c4e4ee40..b4baec5679d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018138.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018138.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCOC(=O)NCCCN(C)C CH$IUPAC: InChI=1S/C9H20N2O2/c1-4-8-13-9(12)10-6-5-7-11(2)3/h4-8H2,1-3H3,(H,10,12) CH$LINK: CAS 24579-73-5 CH$LINK: INCHIKEY WZZLDXDUQPOXNW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018139.txt b/BAFG/MSBNK-BAFG-CSL23111018139.txt index a15b5375919..d17da46b01a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018139.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018139.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCOC(=O)NCCCN(C)C CH$IUPAC: InChI=1S/C9H20N2O2/c1-4-8-13-9(12)10-6-5-7-11(2)3/h4-8H2,1-3H3,(H,10,12) CH$LINK: CAS 24579-73-5 CH$LINK: INCHIKEY WZZLDXDUQPOXNW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018140.txt b/BAFG/MSBNK-BAFG-CSL23111018140.txt index 783c909109c..5a49ab602a8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018140.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018140.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCOC(=O)NCCCN(C)C CH$IUPAC: InChI=1S/C9H20N2O2/c1-4-8-13-9(12)10-6-5-7-11(2)3/h4-8H2,1-3H3,(H,10,12) CH$LINK: CAS 24579-73-5 CH$LINK: INCHIKEY WZZLDXDUQPOXNW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018141.txt b/BAFG/MSBNK-BAFG-CSL23111018141.txt index 20f86daed60..2706cd5b68a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018141.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018141.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCOC(=O)NCCCN(C)C CH$IUPAC: InChI=1S/C9H20N2O2/c1-4-8-13-9(12)10-6-5-7-11(2)3/h4-8H2,1-3H3,(H,10,12) CH$LINK: CAS 24579-73-5 CH$LINK: INCHIKEY WZZLDXDUQPOXNW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018142.txt b/BAFG/MSBNK-BAFG-CSL23111018142.txt index a731868a25f..c66af59b268 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018142.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018142.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCOC(=O)NCCCN(C)C CH$IUPAC: InChI=1S/C9H20N2O2/c1-4-8-13-9(12)10-6-5-7-11(2)3/h4-8H2,1-3H3,(H,10,12) CH$LINK: CAS 24579-73-5 CH$LINK: INCHIKEY WZZLDXDUQPOXNW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018143.txt b/BAFG/MSBNK-BAFG-CSL23111018143.txt index b4ce9ed1e3c..cac29d93120 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018143.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018143.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCOC(=O)NCCCN(C)C CH$IUPAC: InChI=1S/C9H20N2O2/c1-4-8-13-9(12)10-6-5-7-11(2)3/h4-8H2,1-3H3,(H,10,12) CH$LINK: CAS 24579-73-5 CH$LINK: INCHIKEY WZZLDXDUQPOXNW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018144.txt b/BAFG/MSBNK-BAFG-CSL23111018144.txt index 6933d301be8..98035bee137 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018144.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018144.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCOC(=O)NCCCN(C)C CH$IUPAC: InChI=1S/C9H20N2O2/c1-4-8-13-9(12)10-6-5-7-11(2)3/h4-8H2,1-3H3,(H,10,12) CH$LINK: CAS 24579-73-5 CH$LINK: INCHIKEY WZZLDXDUQPOXNW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018145.txt b/BAFG/MSBNK-BAFG-CSL23111018145.txt index 8c10036b2b4..0efebbcaebf 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018145.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018145.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCOC(=O)NCCCN(C)C CH$IUPAC: InChI=1S/C9H20N2O2/c1-4-8-13-9(12)10-6-5-7-11(2)3/h4-8H2,1-3H3,(H,10,12) CH$LINK: CAS 24579-73-5 CH$LINK: INCHIKEY WZZLDXDUQPOXNW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018146.txt b/BAFG/MSBNK-BAFG-CSL23111018146.txt index ffa1876ae8b..ba5e9890d27 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018146.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018146.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCOC(=O)NCCCN(C)C CH$IUPAC: InChI=1S/C9H20N2O2/c1-4-8-13-9(12)10-6-5-7-11(2)3/h4-8H2,1-3H3,(H,10,12) CH$LINK: CAS 24579-73-5 CH$LINK: INCHIKEY WZZLDXDUQPOXNW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018147.txt b/BAFG/MSBNK-BAFG-CSL23111018147.txt index 3994d357604..063dd48ec8e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018147.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018147.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCOC(=O)NCCCN(C)C CH$IUPAC: InChI=1S/C9H20N2O2/c1-4-8-13-9(12)10-6-5-7-11(2)3/h4-8H2,1-3H3,(H,10,12) CH$LINK: CAS 24579-73-5 CH$LINK: INCHIKEY WZZLDXDUQPOXNW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018148.txt b/BAFG/MSBNK-BAFG-CSL23111018148.txt index f830cc0aad7..36c088c4c5a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018148.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018148.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCOC(=O)NCCCN(C)C CH$IUPAC: InChI=1S/C9H20N2O2/c1-4-8-13-9(12)10-6-5-7-11(2)3/h4-8H2,1-3H3,(H,10,12) CH$LINK: CAS 24579-73-5 CH$LINK: INCHIKEY WZZLDXDUQPOXNW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018149.txt b/BAFG/MSBNK-BAFG-CSL23111018149.txt index 09f3e2f74e1..65ab7c9e3fd 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018149.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018149.txt @@ -15,6 +15,7 @@ CH$SMILES: C(C(=O)O)OC1=NC(=C(C(=C1Cl)N)Cl)F CH$IUPAC: InChI=1S/C7H5Cl2FN2O3/c8-3-5(11)4(9)7(12-6(3)10)15-1-2(13)14/h1H2,(H2,11,12)(H,13,14) CH$LINK: CAS 69377-81-7 CH$LINK: INCHIKEY MEFQWPUMEMWTJP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003970; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Halopyridines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018150.txt b/BAFG/MSBNK-BAFG-CSL23111018150.txt index 25b589c5c05..dd50b876c71 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018150.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018150.txt @@ -15,6 +15,7 @@ CH$SMILES: C(C(=O)O)OC1=NC(=C(C(=C1Cl)N)Cl)F CH$IUPAC: InChI=1S/C7H5Cl2FN2O3/c8-3-5(11)4(9)7(12-6(3)10)15-1-2(13)14/h1H2,(H2,11,12)(H,13,14) CH$LINK: CAS 69377-81-7 CH$LINK: INCHIKEY MEFQWPUMEMWTJP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003970; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Halopyridines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018151.txt b/BAFG/MSBNK-BAFG-CSL23111018151.txt index 195a758d805..435f265da2a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018151.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018151.txt @@ -15,6 +15,7 @@ CH$SMILES: C(C(=O)O)OC1=NC(=C(C(=C1Cl)N)Cl)F CH$IUPAC: InChI=1S/C7H5Cl2FN2O3/c8-3-5(11)4(9)7(12-6(3)10)15-1-2(13)14/h1H2,(H2,11,12)(H,13,14) CH$LINK: CAS 69377-81-7 CH$LINK: INCHIKEY MEFQWPUMEMWTJP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003970; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Halopyridines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018152.txt b/BAFG/MSBNK-BAFG-CSL23111018152.txt index 97f61a169c4..0422599cd02 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018152.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018152.txt @@ -15,6 +15,7 @@ CH$SMILES: C(C(=O)O)OC1=NC(=C(C(=C1Cl)N)Cl)F CH$IUPAC: InChI=1S/C7H5Cl2FN2O3/c8-3-5(11)4(9)7(12-6(3)10)15-1-2(13)14/h1H2,(H2,11,12)(H,13,14) CH$LINK: CAS 69377-81-7 CH$LINK: INCHIKEY MEFQWPUMEMWTJP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003970; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Halopyridines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018153.txt b/BAFG/MSBNK-BAFG-CSL23111018153.txt index 1508a5ae01c..2fb08201730 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018153.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018153.txt @@ -15,6 +15,7 @@ CH$SMILES: C(C(=O)O)OC1=NC(=C(C(=C1Cl)N)Cl)F CH$IUPAC: InChI=1S/C7H5Cl2FN2O3/c8-3-5(11)4(9)7(12-6(3)10)15-1-2(13)14/h1H2,(H2,11,12)(H,13,14) CH$LINK: CAS 69377-81-7 CH$LINK: INCHIKEY MEFQWPUMEMWTJP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003970; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Halopyridines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018154.txt b/BAFG/MSBNK-BAFG-CSL23111018154.txt index 40565db31aa..a06cf9eee9e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018154.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018154.txt @@ -15,6 +15,7 @@ CH$SMILES: C(C(=O)O)OC1=NC(=C(C(=C1Cl)N)Cl)F CH$IUPAC: InChI=1S/C7H5Cl2FN2O3/c8-3-5(11)4(9)7(12-6(3)10)15-1-2(13)14/h1H2,(H2,11,12)(H,13,14) CH$LINK: CAS 69377-81-7 CH$LINK: INCHIKEY MEFQWPUMEMWTJP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003970; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Halopyridines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018155.txt b/BAFG/MSBNK-BAFG-CSL23111018155.txt index c5352398a84..a270b15da96 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018155.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018155.txt @@ -15,6 +15,7 @@ CH$SMILES: C(C(=O)O)OC1=NC(=C(C(=C1Cl)N)Cl)F CH$IUPAC: InChI=1S/C7H5Cl2FN2O3/c8-3-5(11)4(9)7(12-6(3)10)15-1-2(13)14/h1H2,(H2,11,12)(H,13,14) CH$LINK: CAS 69377-81-7 CH$LINK: INCHIKEY MEFQWPUMEMWTJP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003970; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Halopyridines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018156.txt b/BAFG/MSBNK-BAFG-CSL23111018156.txt index 1d5b04a06a2..302cf6dff55 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018156.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018156.txt @@ -15,6 +15,7 @@ CH$SMILES: C(C(=O)O)OC1=NC(=C(C(=C1Cl)N)Cl)F CH$IUPAC: InChI=1S/C7H5Cl2FN2O3/c8-3-5(11)4(9)7(12-6(3)10)15-1-2(13)14/h1H2,(H2,11,12)(H,13,14) CH$LINK: CAS 69377-81-7 CH$LINK: INCHIKEY MEFQWPUMEMWTJP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003970; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Halopyridines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018157.txt b/BAFG/MSBNK-BAFG-CSL23111018157.txt index fb0de3d4ed8..55f64f48bc5 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018157.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018157.txt @@ -15,6 +15,7 @@ CH$SMILES: C(C(=O)O)OC1=NC(=C(C(=C1Cl)N)Cl)F CH$IUPAC: InChI=1S/C7H5Cl2FN2O3/c8-3-5(11)4(9)7(12-6(3)10)15-1-2(13)14/h1H2,(H2,11,12)(H,13,14) CH$LINK: CAS 69377-81-7 CH$LINK: INCHIKEY MEFQWPUMEMWTJP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003970; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Halopyridines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018158.txt b/BAFG/MSBNK-BAFG-CSL23111018158.txt index aee6e36c38d..e7da01046bf 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018158.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018158.txt @@ -15,6 +15,7 @@ CH$SMILES: C(C(=O)O)OC1=NC(=C(C(=C1Cl)N)Cl)F CH$IUPAC: InChI=1S/C7H5Cl2FN2O3/c8-3-5(11)4(9)7(12-6(3)10)15-1-2(13)14/h1H2,(H2,11,12)(H,13,14) CH$LINK: CAS 69377-81-7 CH$LINK: INCHIKEY MEFQWPUMEMWTJP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003970; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Halopyridines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018159.txt b/BAFG/MSBNK-BAFG-CSL23111018159.txt index 8899bc561be..2bbd2d07e50 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018159.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018159.txt @@ -15,6 +15,7 @@ CH$SMILES: C(C(=O)O)OC1=NC(=C(C(=C1Cl)N)Cl)F CH$IUPAC: InChI=1S/C7H5Cl2FN2O3/c8-3-5(11)4(9)7(12-6(3)10)15-1-2(13)14/h1H2,(H2,11,12)(H,13,14) CH$LINK: CAS 69377-81-7 CH$LINK: INCHIKEY MEFQWPUMEMWTJP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003970; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Halopyridines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018160.txt b/BAFG/MSBNK-BAFG-CSL23111018160.txt index 35e46681cdd..665573973b0 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018160.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018160.txt @@ -15,6 +15,7 @@ CH$SMILES: C(C(=O)O)OC1=NC(=C(C(=C1Cl)N)Cl)F CH$IUPAC: InChI=1S/C7H5Cl2FN2O3/c8-3-5(11)4(9)7(12-6(3)10)15-1-2(13)14/h1H2,(H2,11,12)(H,13,14) CH$LINK: CAS 69377-81-7 CH$LINK: INCHIKEY MEFQWPUMEMWTJP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003970; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Halopyridines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018161.txt b/BAFG/MSBNK-BAFG-CSL23111018161.txt index 788715d0252..0250feeb139 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018161.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018161.txt @@ -15,6 +15,7 @@ CH$SMILES: C(C(=O)O)OC1=NC(=C(C(=C1Cl)N)Cl)F CH$IUPAC: InChI=1S/C7H5Cl2FN2O3/c8-3-5(11)4(9)7(12-6(3)10)15-1-2(13)14/h1H2,(H2,11,12)(H,13,14) CH$LINK: CAS 69377-81-7 CH$LINK: INCHIKEY MEFQWPUMEMWTJP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003970; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Halopyridines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018162.txt b/BAFG/MSBNK-BAFG-CSL23111018162.txt index f0b7da92154..8f34a216f2c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018162.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018162.txt @@ -15,6 +15,7 @@ CH$SMILES: C(C(=O)O)OC1=NC(=C(C(=C1Cl)N)Cl)F CH$IUPAC: InChI=1S/C7H5Cl2FN2O3/c8-3-5(11)4(9)7(12-6(3)10)15-1-2(13)14/h1H2,(H2,11,12)(H,13,14) CH$LINK: CAS 69377-81-7 CH$LINK: INCHIKEY MEFQWPUMEMWTJP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003970; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Halopyridines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018163.txt b/BAFG/MSBNK-BAFG-CSL23111018163.txt index 1184e28e0c1..03e59140855 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018163.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018163.txt @@ -15,6 +15,7 @@ CH$SMILES: C(C(=O)O)OC1=NC(=C(C(=C1Cl)N)Cl)F CH$IUPAC: InChI=1S/C7H5Cl2FN2O3/c8-3-5(11)4(9)7(12-6(3)10)15-1-2(13)14/h1H2,(H2,11,12)(H,13,14) CH$LINK: CAS 69377-81-7 CH$LINK: INCHIKEY MEFQWPUMEMWTJP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003970; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Halopyridines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018164.txt b/BAFG/MSBNK-BAFG-CSL23111018164.txt index 2cd9ca39663..ba437996541 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018164.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018164.txt @@ -15,6 +15,7 @@ CH$SMILES: C(C(=O)O)OC1=NC(=C(C(=C1Cl)N)Cl)F CH$IUPAC: InChI=1S/C7H5Cl2FN2O3/c8-3-5(11)4(9)7(12-6(3)10)15-1-2(13)14/h1H2,(H2,11,12)(H,13,14) CH$LINK: CAS 69377-81-7 CH$LINK: INCHIKEY MEFQWPUMEMWTJP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003970; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Halopyridines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018165.txt b/BAFG/MSBNK-BAFG-CSL23111018165.txt index df4cfd617df..42c01a1d300 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018165.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018165.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C(=C1)C(CN2C=NC=N2)(C3=CC=C(C=C3)F)O)F CH$IUPAC: InChI=1S/C16H13F2N3O/c17-13-7-5-12(6-8-13)16(22,9-21-11-19-10-20-21)14-3-1-2-4-15(14)18/h1-8,10-11,22H,9H2 CH$LINK: CAS 76674-21-0 CH$LINK: INCHIKEY JWUCHKBSVLQQCO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018166.txt b/BAFG/MSBNK-BAFG-CSL23111018166.txt index becafc3536b..e3ff07b630f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018166.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018166.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C(=C1)C(CN2C=NC=N2)(C3=CC=C(C=C3)F)O)F CH$IUPAC: InChI=1S/C16H13F2N3O/c17-13-7-5-12(6-8-13)16(22,9-21-11-19-10-20-21)14-3-1-2-4-15(14)18/h1-8,10-11,22H,9H2 CH$LINK: CAS 76674-21-0 CH$LINK: INCHIKEY JWUCHKBSVLQQCO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018167.txt b/BAFG/MSBNK-BAFG-CSL23111018167.txt index 953f5f84d2c..29cd5dc45a6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018167.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018167.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C(=C1)C(CN2C=NC=N2)(C3=CC=C(C=C3)F)O)F CH$IUPAC: InChI=1S/C16H13F2N3O/c17-13-7-5-12(6-8-13)16(22,9-21-11-19-10-20-21)14-3-1-2-4-15(14)18/h1-8,10-11,22H,9H2 CH$LINK: CAS 76674-21-0 CH$LINK: INCHIKEY JWUCHKBSVLQQCO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018168.txt b/BAFG/MSBNK-BAFG-CSL23111018168.txt index 6839d7ae081..b2a463d9ca0 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018168.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018168.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C(=C1)C(CN2C=NC=N2)(C3=CC=C(C=C3)F)O)F CH$IUPAC: InChI=1S/C16H13F2N3O/c17-13-7-5-12(6-8-13)16(22,9-21-11-19-10-20-21)14-3-1-2-4-15(14)18/h1-8,10-11,22H,9H2 CH$LINK: CAS 76674-21-0 CH$LINK: INCHIKEY JWUCHKBSVLQQCO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018169.txt b/BAFG/MSBNK-BAFG-CSL23111018169.txt index c901b751720..7c396c45bd0 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018169.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018169.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C(=C1)C(CN2C=NC=N2)(C3=CC=C(C=C3)F)O)F CH$IUPAC: InChI=1S/C16H13F2N3O/c17-13-7-5-12(6-8-13)16(22,9-21-11-19-10-20-21)14-3-1-2-4-15(14)18/h1-8,10-11,22H,9H2 CH$LINK: CAS 76674-21-0 CH$LINK: INCHIKEY JWUCHKBSVLQQCO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018170.txt b/BAFG/MSBNK-BAFG-CSL23111018170.txt index f650fc37c0d..91adb25a950 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018170.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018170.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C(=C1)C(CN2C=NC=N2)(C3=CC=C(C=C3)F)O)F CH$IUPAC: InChI=1S/C16H13F2N3O/c17-13-7-5-12(6-8-13)16(22,9-21-11-19-10-20-21)14-3-1-2-4-15(14)18/h1-8,10-11,22H,9H2 CH$LINK: CAS 76674-21-0 CH$LINK: INCHIKEY JWUCHKBSVLQQCO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018171.txt b/BAFG/MSBNK-BAFG-CSL23111018171.txt index 322d8466eb4..f1fe6d3c8dd 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018171.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018171.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C(=C1)C(CN2C=NC=N2)(C3=CC=C(C=C3)F)O)F CH$IUPAC: InChI=1S/C16H13F2N3O/c17-13-7-5-12(6-8-13)16(22,9-21-11-19-10-20-21)14-3-1-2-4-15(14)18/h1-8,10-11,22H,9H2 CH$LINK: CAS 76674-21-0 CH$LINK: INCHIKEY JWUCHKBSVLQQCO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018172.txt b/BAFG/MSBNK-BAFG-CSL23111018172.txt index d2af5074a16..205399caa0b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018172.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018172.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C(=C1)C(CN2C=NC=N2)(C3=CC=C(C=C3)F)O)F CH$IUPAC: InChI=1S/C16H13F2N3O/c17-13-7-5-12(6-8-13)16(22,9-21-11-19-10-20-21)14-3-1-2-4-15(14)18/h1-8,10-11,22H,9H2 CH$LINK: CAS 76674-21-0 CH$LINK: INCHIKEY JWUCHKBSVLQQCO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018173.txt b/BAFG/MSBNK-BAFG-CSL23111018173.txt index e4a79e4a0d2..eea7479b4f7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018173.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018173.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C(=C1)C(CN2C=NC=N2)(C3=CC=C(C=C3)F)O)F CH$IUPAC: InChI=1S/C16H13F2N3O/c17-13-7-5-12(6-8-13)16(22,9-21-11-19-10-20-21)14-3-1-2-4-15(14)18/h1-8,10-11,22H,9H2 CH$LINK: CAS 76674-21-0 CH$LINK: INCHIKEY JWUCHKBSVLQQCO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018174.txt b/BAFG/MSBNK-BAFG-CSL23111018174.txt index 8fd53ffeac5..65206f9db3e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018174.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018174.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C(=C1)C(CN2C=NC=N2)(C3=CC=C(C=C3)F)O)F CH$IUPAC: InChI=1S/C16H13F2N3O/c17-13-7-5-12(6-8-13)16(22,9-21-11-19-10-20-21)14-3-1-2-4-15(14)18/h1-8,10-11,22H,9H2 CH$LINK: CAS 76674-21-0 CH$LINK: INCHIKEY JWUCHKBSVLQQCO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018175.txt b/BAFG/MSBNK-BAFG-CSL23111018175.txt index 5b05c4dbd7b..c58e6f43b0a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018175.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018175.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C(=C1)C(CN2C=NC=N2)(C3=CC=C(C=C3)F)O)F CH$IUPAC: InChI=1S/C16H13F2N3O/c17-13-7-5-12(6-8-13)16(22,9-21-11-19-10-20-21)14-3-1-2-4-15(14)18/h1-8,10-11,22H,9H2 CH$LINK: CAS 76674-21-0 CH$LINK: INCHIKEY JWUCHKBSVLQQCO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018176.txt b/BAFG/MSBNK-BAFG-CSL23111018176.txt index fab7e431fa0..8249c4acf7e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018176.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018176.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C(=C1)C(CN2C=NC=N2)(C3=CC=C(C=C3)F)O)F CH$IUPAC: InChI=1S/C16H13F2N3O/c17-13-7-5-12(6-8-13)16(22,9-21-11-19-10-20-21)14-3-1-2-4-15(14)18/h1-8,10-11,22H,9H2 CH$LINK: CAS 76674-21-0 CH$LINK: INCHIKEY JWUCHKBSVLQQCO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018177.txt b/BAFG/MSBNK-BAFG-CSL23111018177.txt index 6561abbc40b..61772b07065 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018177.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018177.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C(=C1)C(CN2C=NC=N2)(C3=CC=C(C=C3)F)O)F CH$IUPAC: InChI=1S/C16H13F2N3O/c17-13-7-5-12(6-8-13)16(22,9-21-11-19-10-20-21)14-3-1-2-4-15(14)18/h1-8,10-11,22H,9H2 CH$LINK: CAS 76674-21-0 CH$LINK: INCHIKEY JWUCHKBSVLQQCO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018178.txt b/BAFG/MSBNK-BAFG-CSL23111018178.txt index c7e48125825..042c0fac98d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018178.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018178.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C(=C1)C(CN2C=NC=N2)(C3=CC=C(C=C3)F)O)F CH$IUPAC: InChI=1S/C16H13F2N3O/c17-13-7-5-12(6-8-13)16(22,9-21-11-19-10-20-21)14-3-1-2-4-15(14)18/h1-8,10-11,22H,9H2 CH$LINK: CAS 76674-21-0 CH$LINK: INCHIKEY JWUCHKBSVLQQCO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018179.txt b/BAFG/MSBNK-BAFG-CSL23111018179.txt index 312e30ee4fa..ab931156509 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018179.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018179.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C(=C1)C(CN2C=NC=N2)(C3=CC=C(C=C3)F)O)F CH$IUPAC: InChI=1S/C16H13F2N3O/c17-13-7-5-12(6-8-13)16(22,9-21-11-19-10-20-21)14-3-1-2-4-15(14)18/h1-8,10-11,22H,9H2 CH$LINK: CAS 76674-21-0 CH$LINK: INCHIKEY JWUCHKBSVLQQCO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018180.txt b/BAFG/MSBNK-BAFG-CSL23111018180.txt index cf1e6f7b8ce..c33db67958d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018180.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018180.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C(=C1)C(CN2C=NC=N2)(C3=CC=C(C=C3)F)O)F CH$IUPAC: InChI=1S/C16H13F2N3O/c17-13-7-5-12(6-8-13)16(22,9-21-11-19-10-20-21)14-3-1-2-4-15(14)18/h1-8,10-11,22H,9H2 CH$LINK: CAS 76674-21-0 CH$LINK: INCHIKEY JWUCHKBSVLQQCO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018181.txt b/BAFG/MSBNK-BAFG-CSL23111018181.txt index d2122459b5b..0ccd1c712fb 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018181.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018181.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(CC1=CC=C(C=C1)C(C)(C)C)CN2CCCCC2 CH$IUPAC: InChI=1S/C19H31N/c1-16(15-20-12-6-5-7-13-20)14-17-8-10-18(11-9-17)19(2,3)4/h8-11,16H,5-7,12-15H2,1-4H3 CH$LINK: CAS 67306-00-7 CH$LINK: INCHIKEY MGNFYQILYYYUBS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002811; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylpropanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018182.txt b/BAFG/MSBNK-BAFG-CSL23111018182.txt index 4071844d342..4634fd74bfb 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018182.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018182.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(CC1=CC=C(C=C1)C(C)(C)C)CN2CCCCC2 CH$IUPAC: InChI=1S/C19H31N/c1-16(15-20-12-6-5-7-13-20)14-17-8-10-18(11-9-17)19(2,3)4/h8-11,16H,5-7,12-15H2,1-4H3 CH$LINK: CAS 67306-00-7 CH$LINK: INCHIKEY MGNFYQILYYYUBS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002811; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylpropanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018183.txt b/BAFG/MSBNK-BAFG-CSL23111018183.txt index 4715dc7207d..eb596be564d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018183.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018183.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(CC1=CC=C(C=C1)C(C)(C)C)CN2CCCCC2 CH$IUPAC: InChI=1S/C19H31N/c1-16(15-20-12-6-5-7-13-20)14-17-8-10-18(11-9-17)19(2,3)4/h8-11,16H,5-7,12-15H2,1-4H3 CH$LINK: CAS 67306-00-7 CH$LINK: INCHIKEY MGNFYQILYYYUBS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002811; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylpropanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018184.txt b/BAFG/MSBNK-BAFG-CSL23111018184.txt index 5433854f5bc..bb46ae4c348 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018184.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018184.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(CC1=CC=C(C=C1)C(C)(C)C)CN2CCCCC2 CH$IUPAC: InChI=1S/C19H31N/c1-16(15-20-12-6-5-7-13-20)14-17-8-10-18(11-9-17)19(2,3)4/h8-11,16H,5-7,12-15H2,1-4H3 CH$LINK: CAS 67306-00-7 CH$LINK: INCHIKEY MGNFYQILYYYUBS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002811; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylpropanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018185.txt b/BAFG/MSBNK-BAFG-CSL23111018185.txt index c836a5743be..910b0cabde0 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018185.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018185.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(CC1=CC=C(C=C1)C(C)(C)C)CN2CCCCC2 CH$IUPAC: InChI=1S/C19H31N/c1-16(15-20-12-6-5-7-13-20)14-17-8-10-18(11-9-17)19(2,3)4/h8-11,16H,5-7,12-15H2,1-4H3 CH$LINK: CAS 67306-00-7 CH$LINK: INCHIKEY MGNFYQILYYYUBS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002811; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylpropanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018186.txt b/BAFG/MSBNK-BAFG-CSL23111018186.txt index 78d5d2c0a17..6d56987ab79 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018186.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018186.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(CC1=CC=C(C=C1)C(C)(C)C)CN2CCCCC2 CH$IUPAC: InChI=1S/C19H31N/c1-16(15-20-12-6-5-7-13-20)14-17-8-10-18(11-9-17)19(2,3)4/h8-11,16H,5-7,12-15H2,1-4H3 CH$LINK: CAS 67306-00-7 CH$LINK: INCHIKEY MGNFYQILYYYUBS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002811; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylpropanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018187.txt b/BAFG/MSBNK-BAFG-CSL23111018187.txt index 4870d2754c1..df4d82b1e94 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018187.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018187.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(CC1=CC=C(C=C1)C(C)(C)C)CN2CCCCC2 CH$IUPAC: InChI=1S/C19H31N/c1-16(15-20-12-6-5-7-13-20)14-17-8-10-18(11-9-17)19(2,3)4/h8-11,16H,5-7,12-15H2,1-4H3 CH$LINK: CAS 67306-00-7 CH$LINK: INCHIKEY MGNFYQILYYYUBS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002811; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylpropanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018188.txt b/BAFG/MSBNK-BAFG-CSL23111018188.txt index c94b837dd4b..b9a9b78659a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018188.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018188.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(CC1=CC=C(C=C1)C(C)(C)C)CN2CCCCC2 CH$IUPAC: InChI=1S/C19H31N/c1-16(15-20-12-6-5-7-13-20)14-17-8-10-18(11-9-17)19(2,3)4/h8-11,16H,5-7,12-15H2,1-4H3 CH$LINK: CAS 67306-00-7 CH$LINK: INCHIKEY MGNFYQILYYYUBS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002811; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylpropanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018189.txt b/BAFG/MSBNK-BAFG-CSL23111018189.txt index 034b5a9bc7c..2ec5b76dfb4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018189.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018189.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(CC1=CC=C(C=C1)C(C)(C)C)CN2CCCCC2 CH$IUPAC: InChI=1S/C19H31N/c1-16(15-20-12-6-5-7-13-20)14-17-8-10-18(11-9-17)19(2,3)4/h8-11,16H,5-7,12-15H2,1-4H3 CH$LINK: CAS 67306-00-7 CH$LINK: INCHIKEY MGNFYQILYYYUBS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002811; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylpropanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018190.txt b/BAFG/MSBNK-BAFG-CSL23111018190.txt index f6df6a05f66..d266874ebb8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018190.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018190.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(CC1=CC=C(C=C1)C(C)(C)C)CN2CCCCC2 CH$IUPAC: InChI=1S/C19H31N/c1-16(15-20-12-6-5-7-13-20)14-17-8-10-18(11-9-17)19(2,3)4/h8-11,16H,5-7,12-15H2,1-4H3 CH$LINK: CAS 67306-00-7 CH$LINK: INCHIKEY MGNFYQILYYYUBS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002811; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylpropanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018191.txt b/BAFG/MSBNK-BAFG-CSL23111018191.txt index 30f6f400621..6279264b5a1 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018191.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018191.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(CC1=CC=C(C=C1)C(C)(C)C)CN2CCCCC2 CH$IUPAC: InChI=1S/C19H31N/c1-16(15-20-12-6-5-7-13-20)14-17-8-10-18(11-9-17)19(2,3)4/h8-11,16H,5-7,12-15H2,1-4H3 CH$LINK: CAS 67306-00-7 CH$LINK: INCHIKEY MGNFYQILYYYUBS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002811; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylpropanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018192.txt b/BAFG/MSBNK-BAFG-CSL23111018192.txt index f7457d5d253..3b98db309e0 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018192.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018192.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(CC1=CC=C(C=C1)C(C)(C)C)CN2CCCCC2 CH$IUPAC: InChI=1S/C19H31N/c1-16(15-20-12-6-5-7-13-20)14-17-8-10-18(11-9-17)19(2,3)4/h8-11,16H,5-7,12-15H2,1-4H3 CH$LINK: CAS 67306-00-7 CH$LINK: INCHIKEY MGNFYQILYYYUBS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002811; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylpropanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018193.txt b/BAFG/MSBNK-BAFG-CSL23111018193.txt index 976e8c30ee2..07eba1d50ed 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018193.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018193.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(CC1=CC=C(C=C1)C(C)(C)C)CN2CCCCC2 CH$IUPAC: InChI=1S/C19H31N/c1-16(15-20-12-6-5-7-13-20)14-17-8-10-18(11-9-17)19(2,3)4/h8-11,16H,5-7,12-15H2,1-4H3 CH$LINK: CAS 67306-00-7 CH$LINK: INCHIKEY MGNFYQILYYYUBS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002811; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylpropanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018194.txt b/BAFG/MSBNK-BAFG-CSL23111018194.txt index 975de6dd860..49c39db36ef 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018194.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018194.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(CC1=CC=C(C=C1)C(C)(C)C)CN2CCCCC2 CH$IUPAC: InChI=1S/C19H31N/c1-16(15-20-12-6-5-7-13-20)14-17-8-10-18(11-9-17)19(2,3)4/h8-11,16H,5-7,12-15H2,1-4H3 CH$LINK: CAS 67306-00-7 CH$LINK: INCHIKEY MGNFYQILYYYUBS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002811; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylpropanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018195.txt b/BAFG/MSBNK-BAFG-CSL23111018195.txt index 1042b5c8c1a..0d63f0edba5 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018195.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018195.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(CC1=CC=C(C=C1)C(C)(C)C)CN2CCCCC2 CH$IUPAC: InChI=1S/C19H31N/c1-16(15-20-12-6-5-7-13-20)14-17-8-10-18(11-9-17)19(2,3)4/h8-11,16H,5-7,12-15H2,1-4H3 CH$LINK: CAS 67306-00-7 CH$LINK: INCHIKEY MGNFYQILYYYUBS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002811; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylpropanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018196.txt b/BAFG/MSBNK-BAFG-CSL23111018196.txt index 5fd4cadd02d..4f617d1bdb0 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018196.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018196.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(CC1=CC=C(C=C1)C(C)(C)C)CN2CCCCC2 CH$IUPAC: InChI=1S/C19H31N/c1-16(15-20-12-6-5-7-13-20)14-17-8-10-18(11-9-17)19(2,3)4/h8-11,16H,5-7,12-15H2,1-4H3 CH$LINK: CAS 67306-00-7 CH$LINK: INCHIKEY MGNFYQILYYYUBS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002811; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylpropanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018197.txt b/BAFG/MSBNK-BAFG-CSL23111018197.txt index dbff1abb793..cdf22d258af 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018197.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018197.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCOC(=O)C(C)OC1=CC=C(C=C1)OC2=NC=C(C=C2)C(F)(F)F CH$IUPAC: InChI=1S/C19H20F3NO4/c1-3-4-11-25-18(24)13(2)26-15-6-8-16(9-7-15)27-17-10-5-14(12-23-17)19(20,21)22/h5-10,12-13H,3-4,11H2,1-2H3 CH$LINK: CAS 79241-46-6 CH$LINK: INCHIKEY VAIZTNZGPYBOGF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004677; Organic compounds; Benzenoids; Benzene and substituted derivatives; 2-phenoxypropionic acid esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018198.txt b/BAFG/MSBNK-BAFG-CSL23111018198.txt index cb09a3b3a96..151fe1d6aac 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018198.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018198.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCOC(=O)C(C)OC1=CC=C(C=C1)OC2=NC=C(C=C2)C(F)(F)F CH$IUPAC: InChI=1S/C19H20F3NO4/c1-3-4-11-25-18(24)13(2)26-15-6-8-16(9-7-15)27-17-10-5-14(12-23-17)19(20,21)22/h5-10,12-13H,3-4,11H2,1-2H3 CH$LINK: CAS 79241-46-6 CH$LINK: INCHIKEY VAIZTNZGPYBOGF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004677; Organic compounds; Benzenoids; Benzene and substituted derivatives; 2-phenoxypropionic acid esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018199.txt b/BAFG/MSBNK-BAFG-CSL23111018199.txt index c93d5758a0c..b672a413fae 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018199.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018199.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCOC(=O)C(C)OC1=CC=C(C=C1)OC2=NC=C(C=C2)C(F)(F)F CH$IUPAC: InChI=1S/C19H20F3NO4/c1-3-4-11-25-18(24)13(2)26-15-6-8-16(9-7-15)27-17-10-5-14(12-23-17)19(20,21)22/h5-10,12-13H,3-4,11H2,1-2H3 CH$LINK: CAS 79241-46-6 CH$LINK: INCHIKEY VAIZTNZGPYBOGF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004677; Organic compounds; Benzenoids; Benzene and substituted derivatives; 2-phenoxypropionic acid esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018200.txt b/BAFG/MSBNK-BAFG-CSL23111018200.txt index f594727814e..1d6bf76db95 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018200.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018200.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCOC(=O)C(C)OC1=CC=C(C=C1)OC2=NC=C(C=C2)C(F)(F)F CH$IUPAC: InChI=1S/C19H20F3NO4/c1-3-4-11-25-18(24)13(2)26-15-6-8-16(9-7-15)27-17-10-5-14(12-23-17)19(20,21)22/h5-10,12-13H,3-4,11H2,1-2H3 CH$LINK: CAS 79241-46-6 CH$LINK: INCHIKEY VAIZTNZGPYBOGF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004677; Organic compounds; Benzenoids; Benzene and substituted derivatives; 2-phenoxypropionic acid esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018201.txt b/BAFG/MSBNK-BAFG-CSL23111018201.txt index c7840ea7e9f..3c0767e6ec7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018201.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018201.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCOC(=O)C(C)OC1=CC=C(C=C1)OC2=NC=C(C=C2)C(F)(F)F CH$IUPAC: InChI=1S/C19H20F3NO4/c1-3-4-11-25-18(24)13(2)26-15-6-8-16(9-7-15)27-17-10-5-14(12-23-17)19(20,21)22/h5-10,12-13H,3-4,11H2,1-2H3 CH$LINK: CAS 79241-46-6 CH$LINK: INCHIKEY VAIZTNZGPYBOGF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004677; Organic compounds; Benzenoids; Benzene and substituted derivatives; 2-phenoxypropionic acid esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018202.txt b/BAFG/MSBNK-BAFG-CSL23111018202.txt index 7598833ad69..e6b1ced0bdd 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018202.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018202.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCOC(=O)C(C)OC1=CC=C(C=C1)OC2=NC=C(C=C2)C(F)(F)F CH$IUPAC: InChI=1S/C19H20F3NO4/c1-3-4-11-25-18(24)13(2)26-15-6-8-16(9-7-15)27-17-10-5-14(12-23-17)19(20,21)22/h5-10,12-13H,3-4,11H2,1-2H3 CH$LINK: CAS 79241-46-6 CH$LINK: INCHIKEY VAIZTNZGPYBOGF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004677; Organic compounds; Benzenoids; Benzene and substituted derivatives; 2-phenoxypropionic acid esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018203.txt b/BAFG/MSBNK-BAFG-CSL23111018203.txt index 4c919384e4f..115c20b9a58 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018203.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018203.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCOC(=O)C(C)OC1=CC=C(C=C1)OC2=NC=C(C=C2)C(F)(F)F CH$IUPAC: InChI=1S/C19H20F3NO4/c1-3-4-11-25-18(24)13(2)26-15-6-8-16(9-7-15)27-17-10-5-14(12-23-17)19(20,21)22/h5-10,12-13H,3-4,11H2,1-2H3 CH$LINK: CAS 79241-46-6 CH$LINK: INCHIKEY VAIZTNZGPYBOGF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004677; Organic compounds; Benzenoids; Benzene and substituted derivatives; 2-phenoxypropionic acid esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018204.txt b/BAFG/MSBNK-BAFG-CSL23111018204.txt index c55070e6a38..3bb5e8bc8b0 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018204.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018204.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCOC(=O)C(C)OC1=CC=C(C=C1)OC2=NC=C(C=C2)C(F)(F)F CH$IUPAC: InChI=1S/C19H20F3NO4/c1-3-4-11-25-18(24)13(2)26-15-6-8-16(9-7-15)27-17-10-5-14(12-23-17)19(20,21)22/h5-10,12-13H,3-4,11H2,1-2H3 CH$LINK: CAS 79241-46-6 CH$LINK: INCHIKEY VAIZTNZGPYBOGF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004677; Organic compounds; Benzenoids; Benzene and substituted derivatives; 2-phenoxypropionic acid esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018205.txt b/BAFG/MSBNK-BAFG-CSL23111018205.txt index b3842b8cde2..4bee6dcaffe 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018205.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018205.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCOC(=O)C(C)OC1=CC=C(C=C1)OC2=NC=C(C=C2)C(F)(F)F CH$IUPAC: InChI=1S/C19H20F3NO4/c1-3-4-11-25-18(24)13(2)26-15-6-8-16(9-7-15)27-17-10-5-14(12-23-17)19(20,21)22/h5-10,12-13H,3-4,11H2,1-2H3 CH$LINK: CAS 79241-46-6 CH$LINK: INCHIKEY VAIZTNZGPYBOGF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004677; Organic compounds; Benzenoids; Benzene and substituted derivatives; 2-phenoxypropionic acid esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018206.txt b/BAFG/MSBNK-BAFG-CSL23111018206.txt index 1508ebbcdca..70b670c6929 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018206.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018206.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCOC(=O)C(C)OC1=CC=C(C=C1)OC2=NC=C(C=C2)C(F)(F)F CH$IUPAC: InChI=1S/C19H20F3NO4/c1-3-4-11-25-18(24)13(2)26-15-6-8-16(9-7-15)27-17-10-5-14(12-23-17)19(20,21)22/h5-10,12-13H,3-4,11H2,1-2H3 CH$LINK: CAS 79241-46-6 CH$LINK: INCHIKEY VAIZTNZGPYBOGF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004677; Organic compounds; Benzenoids; Benzene and substituted derivatives; 2-phenoxypropionic acid esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018207.txt b/BAFG/MSBNK-BAFG-CSL23111018207.txt index da65dbde0fd..b604b801648 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018207.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018207.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCOC(=O)C(C)OC1=CC=C(C=C1)OC2=NC=C(C=C2)C(F)(F)F CH$IUPAC: InChI=1S/C19H20F3NO4/c1-3-4-11-25-18(24)13(2)26-15-6-8-16(9-7-15)27-17-10-5-14(12-23-17)19(20,21)22/h5-10,12-13H,3-4,11H2,1-2H3 CH$LINK: CAS 79241-46-6 CH$LINK: INCHIKEY VAIZTNZGPYBOGF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004677; Organic compounds; Benzenoids; Benzene and substituted derivatives; 2-phenoxypropionic acid esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018208.txt b/BAFG/MSBNK-BAFG-CSL23111018208.txt index 51afcabbb84..6b0a859e5c1 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018208.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018208.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCOC(=O)C(C)OC1=CC=C(C=C1)OC2=NC=C(C=C2)C(F)(F)F CH$IUPAC: InChI=1S/C19H20F3NO4/c1-3-4-11-25-18(24)13(2)26-15-6-8-16(9-7-15)27-17-10-5-14(12-23-17)19(20,21)22/h5-10,12-13H,3-4,11H2,1-2H3 CH$LINK: CAS 79241-46-6 CH$LINK: INCHIKEY VAIZTNZGPYBOGF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004677; Organic compounds; Benzenoids; Benzene and substituted derivatives; 2-phenoxypropionic acid esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018209.txt b/BAFG/MSBNK-BAFG-CSL23111018209.txt index b12a40bd3ab..08381debd86 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018209.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018209.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCOC(=O)C(C)OC1=CC=C(C=C1)OC2=NC=C(C=C2)C(F)(F)F CH$IUPAC: InChI=1S/C19H20F3NO4/c1-3-4-11-25-18(24)13(2)26-15-6-8-16(9-7-15)27-17-10-5-14(12-23-17)19(20,21)22/h5-10,12-13H,3-4,11H2,1-2H3 CH$LINK: CAS 79241-46-6 CH$LINK: INCHIKEY VAIZTNZGPYBOGF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004677; Organic compounds; Benzenoids; Benzene and substituted derivatives; 2-phenoxypropionic acid esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018210.txt b/BAFG/MSBNK-BAFG-CSL23111018210.txt index 06f853bf82c..b05436715fd 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018210.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018210.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCOC(=O)C(C)OC1=CC=C(C=C1)OC2=NC=C(C=C2)C(F)(F)F CH$IUPAC: InChI=1S/C19H20F3NO4/c1-3-4-11-25-18(24)13(2)26-15-6-8-16(9-7-15)27-17-10-5-14(12-23-17)19(20,21)22/h5-10,12-13H,3-4,11H2,1-2H3 CH$LINK: CAS 79241-46-6 CH$LINK: INCHIKEY VAIZTNZGPYBOGF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004677; Organic compounds; Benzenoids; Benzene and substituted derivatives; 2-phenoxypropionic acid esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018211.txt b/BAFG/MSBNK-BAFG-CSL23111018211.txt index 486473f6a36..25b168f3d83 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018211.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018211.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCOC(=O)C(C)OC1=CC=C(C=C1)OC2=NC=C(C=C2)C(F)(F)F CH$IUPAC: InChI=1S/C19H20F3NO4/c1-3-4-11-25-18(24)13(2)26-15-6-8-16(9-7-15)27-17-10-5-14(12-23-17)19(20,21)22/h5-10,12-13H,3-4,11H2,1-2H3 CH$LINK: CAS 79241-46-6 CH$LINK: INCHIKEY VAIZTNZGPYBOGF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004677; Organic compounds; Benzenoids; Benzene and substituted derivatives; 2-phenoxypropionic acid esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018212.txt b/BAFG/MSBNK-BAFG-CSL23111018212.txt index 264021447f1..a7a22229383 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018212.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018212.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCOC(=O)C(C)OC1=CC=C(C=C1)OC2=NC=C(C=C2)C(F)(F)F CH$IUPAC: InChI=1S/C19H20F3NO4/c1-3-4-11-25-18(24)13(2)26-15-6-8-16(9-7-15)27-17-10-5-14(12-23-17)19(20,21)22/h5-10,12-13H,3-4,11H2,1-2H3 CH$LINK: CAS 79241-46-6 CH$LINK: INCHIKEY VAIZTNZGPYBOGF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004677; Organic compounds; Benzenoids; Benzene and substituted derivatives; 2-phenoxypropionic acid esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018213.txt b/BAFG/MSBNK-BAFG-CSL23111018213.txt index b80b1037c2e..8744b89c8c3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018213.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018213.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=C(C=C1Cl)Cl)OCCCC(=O)O CH$IUPAC: InChI=1S/C10H10Cl2O3/c11-7-3-4-9(8(12)6-7)15-5-1-2-10(13)14/h3-4,6H,1-2,5H2,(H,13,14) CH$LINK: CAS 94-82-6 CH$LINK: INCHIKEY YIVXMZJTEQBPQO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018214.txt b/BAFG/MSBNK-BAFG-CSL23111018214.txt index 4c5dbb2c6c3..498520b46ae 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018214.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018214.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=C(C=C1Cl)Cl)OCCCC(=O)O CH$IUPAC: InChI=1S/C10H10Cl2O3/c11-7-3-4-9(8(12)6-7)15-5-1-2-10(13)14/h3-4,6H,1-2,5H2,(H,13,14) CH$LINK: CAS 94-82-6 CH$LINK: INCHIKEY YIVXMZJTEQBPQO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018215.txt b/BAFG/MSBNK-BAFG-CSL23111018215.txt index b4efb6be0be..2610f7c8c95 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018215.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018215.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=C(C=C1Cl)Cl)OCCCC(=O)O CH$IUPAC: InChI=1S/C10H10Cl2O3/c11-7-3-4-9(8(12)6-7)15-5-1-2-10(13)14/h3-4,6H,1-2,5H2,(H,13,14) CH$LINK: CAS 94-82-6 CH$LINK: INCHIKEY YIVXMZJTEQBPQO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018216.txt b/BAFG/MSBNK-BAFG-CSL23111018216.txt index 8e6d4578746..048a9a971b6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018216.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018216.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=C(C=C1Cl)Cl)OCCCC(=O)O CH$IUPAC: InChI=1S/C10H10Cl2O3/c11-7-3-4-9(8(12)6-7)15-5-1-2-10(13)14/h3-4,6H,1-2,5H2,(H,13,14) CH$LINK: CAS 94-82-6 CH$LINK: INCHIKEY YIVXMZJTEQBPQO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018217.txt b/BAFG/MSBNK-BAFG-CSL23111018217.txt index a027480b5bb..98e1bea5fb9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018217.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018217.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=C(C=C1Cl)Cl)OCCCC(=O)O CH$IUPAC: InChI=1S/C10H10Cl2O3/c11-7-3-4-9(8(12)6-7)15-5-1-2-10(13)14/h3-4,6H,1-2,5H2,(H,13,14) CH$LINK: CAS 94-82-6 CH$LINK: INCHIKEY YIVXMZJTEQBPQO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018218.txt b/BAFG/MSBNK-BAFG-CSL23111018218.txt index 4caa089fe6c..4979fd6f9e5 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018218.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018218.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=C(C=C1Cl)Cl)OCCCC(=O)O CH$IUPAC: InChI=1S/C10H10Cl2O3/c11-7-3-4-9(8(12)6-7)15-5-1-2-10(13)14/h3-4,6H,1-2,5H2,(H,13,14) CH$LINK: CAS 94-82-6 CH$LINK: INCHIKEY YIVXMZJTEQBPQO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018219.txt b/BAFG/MSBNK-BAFG-CSL23111018219.txt index d4ca17d2244..8779417f25b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018219.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018219.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=C(C=C1Cl)Cl)OCCCC(=O)O CH$IUPAC: InChI=1S/C10H10Cl2O3/c11-7-3-4-9(8(12)6-7)15-5-1-2-10(13)14/h3-4,6H,1-2,5H2,(H,13,14) CH$LINK: CAS 94-82-6 CH$LINK: INCHIKEY YIVXMZJTEQBPQO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018220.txt b/BAFG/MSBNK-BAFG-CSL23111018220.txt index be8dc14c229..adeceaf6677 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018220.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018220.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=C(C=C1Cl)Cl)OCCCC(=O)O CH$IUPAC: InChI=1S/C10H10Cl2O3/c11-7-3-4-9(8(12)6-7)15-5-1-2-10(13)14/h3-4,6H,1-2,5H2,(H,13,14) CH$LINK: CAS 94-82-6 CH$LINK: INCHIKEY YIVXMZJTEQBPQO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018221.txt b/BAFG/MSBNK-BAFG-CSL23111018221.txt index 6a317ba1b26..04c50936efc 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018221.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018221.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=C(C=C1Cl)Cl)OCCCC(=O)O CH$IUPAC: InChI=1S/C10H10Cl2O3/c11-7-3-4-9(8(12)6-7)15-5-1-2-10(13)14/h3-4,6H,1-2,5H2,(H,13,14) CH$LINK: CAS 94-82-6 CH$LINK: INCHIKEY YIVXMZJTEQBPQO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018222.txt b/BAFG/MSBNK-BAFG-CSL23111018222.txt index 5b15681e04e..eee5c155320 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018222.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018222.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=C(C=C1Cl)Cl)OCCCC(=O)O CH$IUPAC: InChI=1S/C10H10Cl2O3/c11-7-3-4-9(8(12)6-7)15-5-1-2-10(13)14/h3-4,6H,1-2,5H2,(H,13,14) CH$LINK: CAS 94-82-6 CH$LINK: INCHIKEY YIVXMZJTEQBPQO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018223.txt b/BAFG/MSBNK-BAFG-CSL23111018223.txt index cf1e1314435..d598d5c6c1c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018223.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018223.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=C(C=C1Cl)Cl)OCCCC(=O)O CH$IUPAC: InChI=1S/C10H10Cl2O3/c11-7-3-4-9(8(12)6-7)15-5-1-2-10(13)14/h3-4,6H,1-2,5H2,(H,13,14) CH$LINK: CAS 94-82-6 CH$LINK: INCHIKEY YIVXMZJTEQBPQO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018224.txt b/BAFG/MSBNK-BAFG-CSL23111018224.txt index b1beb8efb5c..b5502d10689 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018224.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018224.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=C(C=C1Cl)Cl)OCCCC(=O)O CH$IUPAC: InChI=1S/C10H10Cl2O3/c11-7-3-4-9(8(12)6-7)15-5-1-2-10(13)14/h3-4,6H,1-2,5H2,(H,13,14) CH$LINK: CAS 94-82-6 CH$LINK: INCHIKEY YIVXMZJTEQBPQO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018225.txt b/BAFG/MSBNK-BAFG-CSL23111018225.txt index 4541d12516d..e920d734f66 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018225.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018225.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=C(C=C1Cl)Cl)OCCCC(=O)O CH$IUPAC: InChI=1S/C10H10Cl2O3/c11-7-3-4-9(8(12)6-7)15-5-1-2-10(13)14/h3-4,6H,1-2,5H2,(H,13,14) CH$LINK: CAS 94-82-6 CH$LINK: INCHIKEY YIVXMZJTEQBPQO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018226.txt b/BAFG/MSBNK-BAFG-CSL23111018226.txt index 6c4a921422d..7eface7b646 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018226.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018226.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=C(C=C1Cl)Cl)OCCCC(=O)O CH$IUPAC: InChI=1S/C10H10Cl2O3/c11-7-3-4-9(8(12)6-7)15-5-1-2-10(13)14/h3-4,6H,1-2,5H2,(H,13,14) CH$LINK: CAS 94-82-6 CH$LINK: INCHIKEY YIVXMZJTEQBPQO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018227.txt b/BAFG/MSBNK-BAFG-CSL23111018227.txt index 48fe373ff35..f21b6ced328 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018227.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018227.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=C(C=C1Cl)Cl)OCCCC(=O)O CH$IUPAC: InChI=1S/C10H10Cl2O3/c11-7-3-4-9(8(12)6-7)15-5-1-2-10(13)14/h3-4,6H,1-2,5H2,(H,13,14) CH$LINK: CAS 94-82-6 CH$LINK: INCHIKEY YIVXMZJTEQBPQO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018228.txt b/BAFG/MSBNK-BAFG-CSL23111018228.txt index 67cb4b6a24c..5078a1cb33a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018228.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018228.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=C(C=C1Cl)Cl)OCCCC(=O)O CH$IUPAC: InChI=1S/C10H10Cl2O3/c11-7-3-4-9(8(12)6-7)15-5-1-2-10(13)14/h3-4,6H,1-2,5H2,(H,13,14) CH$LINK: CAS 94-82-6 CH$LINK: INCHIKEY YIVXMZJTEQBPQO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018229.txt b/BAFG/MSBNK-BAFG-CSL23111018229.txt index 579d19ce0bc..811e83ff8db 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018229.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018229.txt @@ -15,6 +15,7 @@ CH$SMILES: COC=C(C1=CC=CC=C1COC2=CC=CC(=N2)C(F)(F)F)C(=O)OC CH$IUPAC: InChI=1S/C18H16F3NO4/c1-24-11-14(17(23)25-2)13-7-4-3-6-12(13)10-26-16-9-5-8-15(22-16)18(19,20)21/h3-9,11H,10H2,1-2H3 CH$LINK: CAS 117428-22-5 CH$LINK: INCHIKEY IBSNKSODLGJUMQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004203; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenyl-beta-methoxyacrylates AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018230.txt b/BAFG/MSBNK-BAFG-CSL23111018230.txt index 990733c4a9b..4361babb60e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018230.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018230.txt @@ -15,6 +15,7 @@ CH$SMILES: COC=C(C1=CC=CC=C1COC2=CC=CC(=N2)C(F)(F)F)C(=O)OC CH$IUPAC: InChI=1S/C18H16F3NO4/c1-24-11-14(17(23)25-2)13-7-4-3-6-12(13)10-26-16-9-5-8-15(22-16)18(19,20)21/h3-9,11H,10H2,1-2H3 CH$LINK: CAS 117428-22-5 CH$LINK: INCHIKEY IBSNKSODLGJUMQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004203; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenyl-beta-methoxyacrylates AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018231.txt b/BAFG/MSBNK-BAFG-CSL23111018231.txt index b78378de195..b52c6c82235 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018231.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018231.txt @@ -15,6 +15,7 @@ CH$SMILES: COC=C(C1=CC=CC=C1COC2=CC=CC(=N2)C(F)(F)F)C(=O)OC CH$IUPAC: InChI=1S/C18H16F3NO4/c1-24-11-14(17(23)25-2)13-7-4-3-6-12(13)10-26-16-9-5-8-15(22-16)18(19,20)21/h3-9,11H,10H2,1-2H3 CH$LINK: CAS 117428-22-5 CH$LINK: INCHIKEY IBSNKSODLGJUMQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004203; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenyl-beta-methoxyacrylates AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018232.txt b/BAFG/MSBNK-BAFG-CSL23111018232.txt index 0fc5b6f1b0a..2880611fe21 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018232.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018232.txt @@ -15,6 +15,7 @@ CH$SMILES: COC=C(C1=CC=CC=C1COC2=CC=CC(=N2)C(F)(F)F)C(=O)OC CH$IUPAC: InChI=1S/C18H16F3NO4/c1-24-11-14(17(23)25-2)13-7-4-3-6-12(13)10-26-16-9-5-8-15(22-16)18(19,20)21/h3-9,11H,10H2,1-2H3 CH$LINK: CAS 117428-22-5 CH$LINK: INCHIKEY IBSNKSODLGJUMQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004203; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenyl-beta-methoxyacrylates AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018233.txt b/BAFG/MSBNK-BAFG-CSL23111018233.txt index 862c8242968..80d0f4d2173 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018233.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018233.txt @@ -15,6 +15,7 @@ CH$SMILES: COC=C(C1=CC=CC=C1COC2=CC=CC(=N2)C(F)(F)F)C(=O)OC CH$IUPAC: InChI=1S/C18H16F3NO4/c1-24-11-14(17(23)25-2)13-7-4-3-6-12(13)10-26-16-9-5-8-15(22-16)18(19,20)21/h3-9,11H,10H2,1-2H3 CH$LINK: CAS 117428-22-5 CH$LINK: INCHIKEY IBSNKSODLGJUMQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004203; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenyl-beta-methoxyacrylates AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018234.txt b/BAFG/MSBNK-BAFG-CSL23111018234.txt index 6b63964b0e1..fa9925f7d44 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018234.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018234.txt @@ -15,6 +15,7 @@ CH$SMILES: COC=C(C1=CC=CC=C1COC2=CC=CC(=N2)C(F)(F)F)C(=O)OC CH$IUPAC: InChI=1S/C18H16F3NO4/c1-24-11-14(17(23)25-2)13-7-4-3-6-12(13)10-26-16-9-5-8-15(22-16)18(19,20)21/h3-9,11H,10H2,1-2H3 CH$LINK: CAS 117428-22-5 CH$LINK: INCHIKEY IBSNKSODLGJUMQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004203; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenyl-beta-methoxyacrylates AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018235.txt b/BAFG/MSBNK-BAFG-CSL23111018235.txt index 901500dc4fc..cebaa2d58a4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018235.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018235.txt @@ -15,6 +15,7 @@ CH$SMILES: COC=C(C1=CC=CC=C1COC2=CC=CC(=N2)C(F)(F)F)C(=O)OC CH$IUPAC: InChI=1S/C18H16F3NO4/c1-24-11-14(17(23)25-2)13-7-4-3-6-12(13)10-26-16-9-5-8-15(22-16)18(19,20)21/h3-9,11H,10H2,1-2H3 CH$LINK: CAS 117428-22-5 CH$LINK: INCHIKEY IBSNKSODLGJUMQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004203; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenyl-beta-methoxyacrylates AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018236.txt b/BAFG/MSBNK-BAFG-CSL23111018236.txt index 18554d70398..0ca7be3affe 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018236.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018236.txt @@ -15,6 +15,7 @@ CH$SMILES: COC=C(C1=CC=CC=C1COC2=CC=CC(=N2)C(F)(F)F)C(=O)OC CH$IUPAC: InChI=1S/C18H16F3NO4/c1-24-11-14(17(23)25-2)13-7-4-3-6-12(13)10-26-16-9-5-8-15(22-16)18(19,20)21/h3-9,11H,10H2,1-2H3 CH$LINK: CAS 117428-22-5 CH$LINK: INCHIKEY IBSNKSODLGJUMQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004203; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenyl-beta-methoxyacrylates AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018237.txt b/BAFG/MSBNK-BAFG-CSL23111018237.txt index 84c1874af7b..9c2056df0e4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018237.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018237.txt @@ -15,6 +15,7 @@ CH$SMILES: COC=C(C1=CC=CC=C1COC2=CC=CC(=N2)C(F)(F)F)C(=O)OC CH$IUPAC: InChI=1S/C18H16F3NO4/c1-24-11-14(17(23)25-2)13-7-4-3-6-12(13)10-26-16-9-5-8-15(22-16)18(19,20)21/h3-9,11H,10H2,1-2H3 CH$LINK: CAS 117428-22-5 CH$LINK: INCHIKEY IBSNKSODLGJUMQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004203; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenyl-beta-methoxyacrylates AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018238.txt b/BAFG/MSBNK-BAFG-CSL23111018238.txt index 51ada502d14..1f59f29029f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018238.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018238.txt @@ -15,6 +15,7 @@ CH$SMILES: COC=C(C1=CC=CC=C1COC2=CC=CC(=N2)C(F)(F)F)C(=O)OC CH$IUPAC: InChI=1S/C18H16F3NO4/c1-24-11-14(17(23)25-2)13-7-4-3-6-12(13)10-26-16-9-5-8-15(22-16)18(19,20)21/h3-9,11H,10H2,1-2H3 CH$LINK: CAS 117428-22-5 CH$LINK: INCHIKEY IBSNKSODLGJUMQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004203; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenyl-beta-methoxyacrylates AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018239.txt b/BAFG/MSBNK-BAFG-CSL23111018239.txt index b55241009d8..75be240d2f5 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018239.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018239.txt @@ -15,6 +15,7 @@ CH$SMILES: COC=C(C1=CC=CC=C1COC2=CC=CC(=N2)C(F)(F)F)C(=O)OC CH$IUPAC: InChI=1S/C18H16F3NO4/c1-24-11-14(17(23)25-2)13-7-4-3-6-12(13)10-26-16-9-5-8-15(22-16)18(19,20)21/h3-9,11H,10H2,1-2H3 CH$LINK: CAS 117428-22-5 CH$LINK: INCHIKEY IBSNKSODLGJUMQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004203; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenyl-beta-methoxyacrylates AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018240.txt b/BAFG/MSBNK-BAFG-CSL23111018240.txt index 48e37981b45..06c00a9f550 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018240.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018240.txt @@ -15,6 +15,7 @@ CH$SMILES: COC=C(C1=CC=CC=C1COC2=CC=CC(=N2)C(F)(F)F)C(=O)OC CH$IUPAC: InChI=1S/C18H16F3NO4/c1-24-11-14(17(23)25-2)13-7-4-3-6-12(13)10-26-16-9-5-8-15(22-16)18(19,20)21/h3-9,11H,10H2,1-2H3 CH$LINK: CAS 117428-22-5 CH$LINK: INCHIKEY IBSNKSODLGJUMQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004203; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenyl-beta-methoxyacrylates AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018241.txt b/BAFG/MSBNK-BAFG-CSL23111018241.txt index a8575b7c7df..17cbbb97c1e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018241.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018241.txt @@ -15,6 +15,7 @@ CH$SMILES: COC=C(C1=CC=CC=C1COC2=CC=CC(=N2)C(F)(F)F)C(=O)OC CH$IUPAC: InChI=1S/C18H16F3NO4/c1-24-11-14(17(23)25-2)13-7-4-3-6-12(13)10-26-16-9-5-8-15(22-16)18(19,20)21/h3-9,11H,10H2,1-2H3 CH$LINK: CAS 117428-22-5 CH$LINK: INCHIKEY IBSNKSODLGJUMQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004203; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenyl-beta-methoxyacrylates AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018242.txt b/BAFG/MSBNK-BAFG-CSL23111018242.txt index 3bfc49da977..f86397a9132 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018242.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018242.txt @@ -15,6 +15,7 @@ CH$SMILES: COC=C(C1=CC=CC=C1COC2=CC=CC(=N2)C(F)(F)F)C(=O)OC CH$IUPAC: InChI=1S/C18H16F3NO4/c1-24-11-14(17(23)25-2)13-7-4-3-6-12(13)10-26-16-9-5-8-15(22-16)18(19,20)21/h3-9,11H,10H2,1-2H3 CH$LINK: CAS 117428-22-5 CH$LINK: INCHIKEY IBSNKSODLGJUMQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004203; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenyl-beta-methoxyacrylates AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018243.txt b/BAFG/MSBNK-BAFG-CSL23111018243.txt index 23e7ae9a810..e69ca342d8c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018243.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018243.txt @@ -15,6 +15,7 @@ CH$SMILES: COC=C(C1=CC=CC=C1COC2=CC=CC(=N2)C(F)(F)F)C(=O)OC CH$IUPAC: InChI=1S/C18H16F3NO4/c1-24-11-14(17(23)25-2)13-7-4-3-6-12(13)10-26-16-9-5-8-15(22-16)18(19,20)21/h3-9,11H,10H2,1-2H3 CH$LINK: CAS 117428-22-5 CH$LINK: INCHIKEY IBSNKSODLGJUMQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004203; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenyl-beta-methoxyacrylates AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018244.txt b/BAFG/MSBNK-BAFG-CSL23111018244.txt index a77c37947ad..a476fbae2be 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018244.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018244.txt @@ -15,6 +15,7 @@ CH$SMILES: COC=C(C1=CC=CC=C1COC2=CC=CC(=N2)C(F)(F)F)C(=O)OC CH$IUPAC: InChI=1S/C18H16F3NO4/c1-24-11-14(17(23)25-2)13-7-4-3-6-12(13)10-26-16-9-5-8-15(22-16)18(19,20)21/h3-9,11H,10H2,1-2H3 CH$LINK: CAS 117428-22-5 CH$LINK: INCHIKEY IBSNKSODLGJUMQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004203; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenyl-beta-methoxyacrylates AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018245.txt b/BAFG/MSBNK-BAFG-CSL23111018245.txt index 7438f1a941c..792ac439942 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018245.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018245.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C(=C1)C(=O)NCCC2=C(C=C(C=N2)C(F)(F)F)Cl)C(F)(F)F CH$IUPAC: InChI=1S/C16H11ClF6N2O/c17-12-7-9(15(18,19)20)8-25-13(12)5-6-24-14(26)10-3-1-2-4-11(10)16(21,22)23/h1-4,7-8H,5-6H2,(H,24,26) CH$LINK: CAS 658066-35-4 CH$LINK: INCHIKEY KVDJTXBXMWJJEF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004551; Organic compounds; Benzenoids; Benzene and substituted derivatives; Trifluoromethylbenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018246.txt b/BAFG/MSBNK-BAFG-CSL23111018246.txt index fce52118343..d35d68cde06 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018246.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018246.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C(=C1)C(=O)NCCC2=C(C=C(C=N2)C(F)(F)F)Cl)C(F)(F)F CH$IUPAC: InChI=1S/C16H11ClF6N2O/c17-12-7-9(15(18,19)20)8-25-13(12)5-6-24-14(26)10-3-1-2-4-11(10)16(21,22)23/h1-4,7-8H,5-6H2,(H,24,26) CH$LINK: CAS 658066-35-4 CH$LINK: INCHIKEY KVDJTXBXMWJJEF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004551; Organic compounds; Benzenoids; Benzene and substituted derivatives; Trifluoromethylbenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018247.txt b/BAFG/MSBNK-BAFG-CSL23111018247.txt index c18c48fc71d..064e39ecbb8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018247.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018247.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C(=C1)C(=O)NCCC2=C(C=C(C=N2)C(F)(F)F)Cl)C(F)(F)F CH$IUPAC: InChI=1S/C16H11ClF6N2O/c17-12-7-9(15(18,19)20)8-25-13(12)5-6-24-14(26)10-3-1-2-4-11(10)16(21,22)23/h1-4,7-8H,5-6H2,(H,24,26) CH$LINK: CAS 658066-35-4 CH$LINK: INCHIKEY KVDJTXBXMWJJEF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004551; Organic compounds; Benzenoids; Benzene and substituted derivatives; Trifluoromethylbenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018248.txt b/BAFG/MSBNK-BAFG-CSL23111018248.txt index c34904d8c60..6f9176ba3e6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018248.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018248.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C(=C1)C(=O)NCCC2=C(C=C(C=N2)C(F)(F)F)Cl)C(F)(F)F CH$IUPAC: InChI=1S/C16H11ClF6N2O/c17-12-7-9(15(18,19)20)8-25-13(12)5-6-24-14(26)10-3-1-2-4-11(10)16(21,22)23/h1-4,7-8H,5-6H2,(H,24,26) CH$LINK: CAS 658066-35-4 CH$LINK: INCHIKEY KVDJTXBXMWJJEF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004551; Organic compounds; Benzenoids; Benzene and substituted derivatives; Trifluoromethylbenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018249.txt b/BAFG/MSBNK-BAFG-CSL23111018249.txt index f434fb5ea0c..44f877e342b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018249.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018249.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C(=C1)C(=O)NCCC2=C(C=C(C=N2)C(F)(F)F)Cl)C(F)(F)F CH$IUPAC: InChI=1S/C16H11ClF6N2O/c17-12-7-9(15(18,19)20)8-25-13(12)5-6-24-14(26)10-3-1-2-4-11(10)16(21,22)23/h1-4,7-8H,5-6H2,(H,24,26) CH$LINK: CAS 658066-35-4 CH$LINK: INCHIKEY KVDJTXBXMWJJEF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004551; Organic compounds; Benzenoids; Benzene and substituted derivatives; Trifluoromethylbenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018250.txt b/BAFG/MSBNK-BAFG-CSL23111018250.txt index 9d167a9c354..a732b32bcee 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018250.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018250.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C(=C1)C(=O)NCCC2=C(C=C(C=N2)C(F)(F)F)Cl)C(F)(F)F CH$IUPAC: InChI=1S/C16H11ClF6N2O/c17-12-7-9(15(18,19)20)8-25-13(12)5-6-24-14(26)10-3-1-2-4-11(10)16(21,22)23/h1-4,7-8H,5-6H2,(H,24,26) CH$LINK: CAS 658066-35-4 CH$LINK: INCHIKEY KVDJTXBXMWJJEF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004551; Organic compounds; Benzenoids; Benzene and substituted derivatives; Trifluoromethylbenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018251.txt b/BAFG/MSBNK-BAFG-CSL23111018251.txt index 4b206a21737..72ef3e939c1 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018251.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018251.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C(=C1)C(=O)NCCC2=C(C=C(C=N2)C(F)(F)F)Cl)C(F)(F)F CH$IUPAC: InChI=1S/C16H11ClF6N2O/c17-12-7-9(15(18,19)20)8-25-13(12)5-6-24-14(26)10-3-1-2-4-11(10)16(21,22)23/h1-4,7-8H,5-6H2,(H,24,26) CH$LINK: CAS 658066-35-4 CH$LINK: INCHIKEY KVDJTXBXMWJJEF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004551; Organic compounds; Benzenoids; Benzene and substituted derivatives; Trifluoromethylbenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018252.txt b/BAFG/MSBNK-BAFG-CSL23111018252.txt index 3b74468e17e..b12cda20bd5 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018252.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018252.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C(=C1)C(=O)NCCC2=C(C=C(C=N2)C(F)(F)F)Cl)C(F)(F)F CH$IUPAC: InChI=1S/C16H11ClF6N2O/c17-12-7-9(15(18,19)20)8-25-13(12)5-6-24-14(26)10-3-1-2-4-11(10)16(21,22)23/h1-4,7-8H,5-6H2,(H,24,26) CH$LINK: CAS 658066-35-4 CH$LINK: INCHIKEY KVDJTXBXMWJJEF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004551; Organic compounds; Benzenoids; Benzene and substituted derivatives; Trifluoromethylbenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018253.txt b/BAFG/MSBNK-BAFG-CSL23111018253.txt index da42384e8e3..cfca7d67050 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018253.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018253.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C(=C1)C(=O)NCCC2=C(C=C(C=N2)C(F)(F)F)Cl)C(F)(F)F CH$IUPAC: InChI=1S/C16H11ClF6N2O/c17-12-7-9(15(18,19)20)8-25-13(12)5-6-24-14(26)10-3-1-2-4-11(10)16(21,22)23/h1-4,7-8H,5-6H2,(H,24,26) CH$LINK: CAS 658066-35-4 CH$LINK: INCHIKEY KVDJTXBXMWJJEF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004551; Organic compounds; Benzenoids; Benzene and substituted derivatives; Trifluoromethylbenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018254.txt b/BAFG/MSBNK-BAFG-CSL23111018254.txt index ea998f749f1..a7456459219 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018254.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018254.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C(=C1)C(=O)NCCC2=C(C=C(C=N2)C(F)(F)F)Cl)C(F)(F)F CH$IUPAC: InChI=1S/C16H11ClF6N2O/c17-12-7-9(15(18,19)20)8-25-13(12)5-6-24-14(26)10-3-1-2-4-11(10)16(21,22)23/h1-4,7-8H,5-6H2,(H,24,26) CH$LINK: CAS 658066-35-4 CH$LINK: INCHIKEY KVDJTXBXMWJJEF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004551; Organic compounds; Benzenoids; Benzene and substituted derivatives; Trifluoromethylbenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018255.txt b/BAFG/MSBNK-BAFG-CSL23111018255.txt index 4384733b232..e1ed9f45ea7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018255.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018255.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C(=C1)C(=O)NCCC2=C(C=C(C=N2)C(F)(F)F)Cl)C(F)(F)F CH$IUPAC: InChI=1S/C16H11ClF6N2O/c17-12-7-9(15(18,19)20)8-25-13(12)5-6-24-14(26)10-3-1-2-4-11(10)16(21,22)23/h1-4,7-8H,5-6H2,(H,24,26) CH$LINK: CAS 658066-35-4 CH$LINK: INCHIKEY KVDJTXBXMWJJEF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004551; Organic compounds; Benzenoids; Benzene and substituted derivatives; Trifluoromethylbenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018256.txt b/BAFG/MSBNK-BAFG-CSL23111018256.txt index 834617c97fc..51dad5cc27a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018256.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018256.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C(=C1)C(=O)NCCC2=C(C=C(C=N2)C(F)(F)F)Cl)C(F)(F)F CH$IUPAC: InChI=1S/C16H11ClF6N2O/c17-12-7-9(15(18,19)20)8-25-13(12)5-6-24-14(26)10-3-1-2-4-11(10)16(21,22)23/h1-4,7-8H,5-6H2,(H,24,26) CH$LINK: CAS 658066-35-4 CH$LINK: INCHIKEY KVDJTXBXMWJJEF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004551; Organic compounds; Benzenoids; Benzene and substituted derivatives; Trifluoromethylbenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018257.txt b/BAFG/MSBNK-BAFG-CSL23111018257.txt index d7ae506454c..178c8f11a9a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018257.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018257.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C(=C1)C(=O)NCCC2=C(C=C(C=N2)C(F)(F)F)Cl)C(F)(F)F CH$IUPAC: InChI=1S/C16H11ClF6N2O/c17-12-7-9(15(18,19)20)8-25-13(12)5-6-24-14(26)10-3-1-2-4-11(10)16(21,22)23/h1-4,7-8H,5-6H2,(H,24,26) CH$LINK: CAS 658066-35-4 CH$LINK: INCHIKEY KVDJTXBXMWJJEF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004551; Organic compounds; Benzenoids; Benzene and substituted derivatives; Trifluoromethylbenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018258.txt b/BAFG/MSBNK-BAFG-CSL23111018258.txt index f532ddd6cac..de81c67b85e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018258.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018258.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C(=C1)C(=O)NCCC2=C(C=C(C=N2)C(F)(F)F)Cl)C(F)(F)F CH$IUPAC: InChI=1S/C16H11ClF6N2O/c17-12-7-9(15(18,19)20)8-25-13(12)5-6-24-14(26)10-3-1-2-4-11(10)16(21,22)23/h1-4,7-8H,5-6H2,(H,24,26) CH$LINK: CAS 658066-35-4 CH$LINK: INCHIKEY KVDJTXBXMWJJEF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004551; Organic compounds; Benzenoids; Benzene and substituted derivatives; Trifluoromethylbenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018259.txt b/BAFG/MSBNK-BAFG-CSL23111018259.txt index 4be5b3bff4d..a11f348f7c8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018259.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018259.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C(=C1)C(=O)NCCC2=C(C=C(C=N2)C(F)(F)F)Cl)C(F)(F)F CH$IUPAC: InChI=1S/C16H11ClF6N2O/c17-12-7-9(15(18,19)20)8-25-13(12)5-6-24-14(26)10-3-1-2-4-11(10)16(21,22)23/h1-4,7-8H,5-6H2,(H,24,26) CH$LINK: CAS 658066-35-4 CH$LINK: INCHIKEY KVDJTXBXMWJJEF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004551; Organic compounds; Benzenoids; Benzene and substituted derivatives; Trifluoromethylbenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018260.txt b/BAFG/MSBNK-BAFG-CSL23111018260.txt index 5b0b2ef2eb1..b89a5c80841 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018260.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018260.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C(=C1)C(=O)NCCC2=C(C=C(C=N2)C(F)(F)F)Cl)C(F)(F)F CH$IUPAC: InChI=1S/C16H11ClF6N2O/c17-12-7-9(15(18,19)20)8-25-13(12)5-6-24-14(26)10-3-1-2-4-11(10)16(21,22)23/h1-4,7-8H,5-6H2,(H,24,26) CH$LINK: CAS 658066-35-4 CH$LINK: INCHIKEY KVDJTXBXMWJJEF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004551; Organic compounds; Benzenoids; Benzene and substituted derivatives; Trifluoromethylbenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018261.txt b/BAFG/MSBNK-BAFG-CSL23111018261.txt index 6c756f3c9b0..f981dcedacb 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018261.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018261.txt @@ -15,6 +15,7 @@ CH$SMILES: CON=C(C1=CC=CC=C1OC2=C(C(=NC=N2)OC3=CC=CC=C3Cl)F)C4=NOCCO4 CH$IUPAC: InChI=1S/C21H16ClFN4O5/c1-28-26-18(21-27-30-11-10-29-21)13-6-2-4-8-15(13)31-19-17(23)20(25-12-24-19)32-16-9-5-3-7-14(16)22/h2-9,12H,10-11H2,1H3 CH$LINK: CAS 361377-29-9 CH$LINK: INCHIKEY UFEODZBUAFNAEU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000254; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018262.txt b/BAFG/MSBNK-BAFG-CSL23111018262.txt index 9765dc2fbb0..d8275d6f983 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018262.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018262.txt @@ -15,6 +15,7 @@ CH$SMILES: CON=C(C1=CC=CC=C1OC2=C(C(=NC=N2)OC3=CC=CC=C3Cl)F)C4=NOCCO4 CH$IUPAC: InChI=1S/C21H16ClFN4O5/c1-28-26-18(21-27-30-11-10-29-21)13-6-2-4-8-15(13)31-19-17(23)20(25-12-24-19)32-16-9-5-3-7-14(16)22/h2-9,12H,10-11H2,1H3 CH$LINK: CAS 361377-29-9 CH$LINK: INCHIKEY UFEODZBUAFNAEU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000254; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018263.txt b/BAFG/MSBNK-BAFG-CSL23111018263.txt index 97bd012168b..da3bbfcedaf 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018263.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018263.txt @@ -15,6 +15,7 @@ CH$SMILES: CON=C(C1=CC=CC=C1OC2=C(C(=NC=N2)OC3=CC=CC=C3Cl)F)C4=NOCCO4 CH$IUPAC: InChI=1S/C21H16ClFN4O5/c1-28-26-18(21-27-30-11-10-29-21)13-6-2-4-8-15(13)31-19-17(23)20(25-12-24-19)32-16-9-5-3-7-14(16)22/h2-9,12H,10-11H2,1H3 CH$LINK: CAS 361377-29-9 CH$LINK: INCHIKEY UFEODZBUAFNAEU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000254; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018264.txt b/BAFG/MSBNK-BAFG-CSL23111018264.txt index 017f3ef9a48..b9667fa45cd 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018264.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018264.txt @@ -15,6 +15,7 @@ CH$SMILES: CON=C(C1=CC=CC=C1OC2=C(C(=NC=N2)OC3=CC=CC=C3Cl)F)C4=NOCCO4 CH$IUPAC: InChI=1S/C21H16ClFN4O5/c1-28-26-18(21-27-30-11-10-29-21)13-6-2-4-8-15(13)31-19-17(23)20(25-12-24-19)32-16-9-5-3-7-14(16)22/h2-9,12H,10-11H2,1H3 CH$LINK: CAS 361377-29-9 CH$LINK: INCHIKEY UFEODZBUAFNAEU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000254; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018265.txt b/BAFG/MSBNK-BAFG-CSL23111018265.txt index db279be0af3..101cd6972a6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018265.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018265.txt @@ -15,6 +15,7 @@ CH$SMILES: CON=C(C1=CC=CC=C1OC2=C(C(=NC=N2)OC3=CC=CC=C3Cl)F)C4=NOCCO4 CH$IUPAC: InChI=1S/C21H16ClFN4O5/c1-28-26-18(21-27-30-11-10-29-21)13-6-2-4-8-15(13)31-19-17(23)20(25-12-24-19)32-16-9-5-3-7-14(16)22/h2-9,12H,10-11H2,1H3 CH$LINK: CAS 361377-29-9 CH$LINK: INCHIKEY UFEODZBUAFNAEU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000254; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018266.txt b/BAFG/MSBNK-BAFG-CSL23111018266.txt index a540d359b53..cb0c159a761 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018266.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018266.txt @@ -15,6 +15,7 @@ CH$SMILES: CON=C(C1=CC=CC=C1OC2=C(C(=NC=N2)OC3=CC=CC=C3Cl)F)C4=NOCCO4 CH$IUPAC: InChI=1S/C21H16ClFN4O5/c1-28-26-18(21-27-30-11-10-29-21)13-6-2-4-8-15(13)31-19-17(23)20(25-12-24-19)32-16-9-5-3-7-14(16)22/h2-9,12H,10-11H2,1H3 CH$LINK: CAS 361377-29-9 CH$LINK: INCHIKEY UFEODZBUAFNAEU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000254; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018267.txt b/BAFG/MSBNK-BAFG-CSL23111018267.txt index d8413f8aaf0..95cebe39eda 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018267.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018267.txt @@ -15,6 +15,7 @@ CH$SMILES: CON=C(C1=CC=CC=C1OC2=C(C(=NC=N2)OC3=CC=CC=C3Cl)F)C4=NOCCO4 CH$IUPAC: InChI=1S/C21H16ClFN4O5/c1-28-26-18(21-27-30-11-10-29-21)13-6-2-4-8-15(13)31-19-17(23)20(25-12-24-19)32-16-9-5-3-7-14(16)22/h2-9,12H,10-11H2,1H3 CH$LINK: CAS 361377-29-9 CH$LINK: INCHIKEY UFEODZBUAFNAEU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000254; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018268.txt b/BAFG/MSBNK-BAFG-CSL23111018268.txt index 1106da880b9..5d710712089 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018268.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018268.txt @@ -15,6 +15,7 @@ CH$SMILES: CON=C(C1=CC=CC=C1OC2=C(C(=NC=N2)OC3=CC=CC=C3Cl)F)C4=NOCCO4 CH$IUPAC: InChI=1S/C21H16ClFN4O5/c1-28-26-18(21-27-30-11-10-29-21)13-6-2-4-8-15(13)31-19-17(23)20(25-12-24-19)32-16-9-5-3-7-14(16)22/h2-9,12H,10-11H2,1H3 CH$LINK: CAS 361377-29-9 CH$LINK: INCHIKEY UFEODZBUAFNAEU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000254; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018269.txt b/BAFG/MSBNK-BAFG-CSL23111018269.txt index 9e3ac1e8a3a..f276a704e48 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018269.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018269.txt @@ -15,6 +15,7 @@ CH$SMILES: CON=C(C1=CC=CC=C1OC2=C(C(=NC=N2)OC3=CC=CC=C3Cl)F)C4=NOCCO4 CH$IUPAC: InChI=1S/C21H16ClFN4O5/c1-28-26-18(21-27-30-11-10-29-21)13-6-2-4-8-15(13)31-19-17(23)20(25-12-24-19)32-16-9-5-3-7-14(16)22/h2-9,12H,10-11H2,1H3 CH$LINK: CAS 361377-29-9 CH$LINK: INCHIKEY UFEODZBUAFNAEU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000254; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018270.txt b/BAFG/MSBNK-BAFG-CSL23111018270.txt index 28be44566bd..ef0ec138255 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018270.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018270.txt @@ -15,6 +15,7 @@ CH$SMILES: CON=C(C1=CC=CC=C1OC2=C(C(=NC=N2)OC3=CC=CC=C3Cl)F)C4=NOCCO4 CH$IUPAC: InChI=1S/C21H16ClFN4O5/c1-28-26-18(21-27-30-11-10-29-21)13-6-2-4-8-15(13)31-19-17(23)20(25-12-24-19)32-16-9-5-3-7-14(16)22/h2-9,12H,10-11H2,1H3 CH$LINK: CAS 361377-29-9 CH$LINK: INCHIKEY UFEODZBUAFNAEU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000254; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018271.txt b/BAFG/MSBNK-BAFG-CSL23111018271.txt index 8bd1a82033e..08706e82191 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018271.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018271.txt @@ -15,6 +15,7 @@ CH$SMILES: CON=C(C1=CC=CC=C1OC2=C(C(=NC=N2)OC3=CC=CC=C3Cl)F)C4=NOCCO4 CH$IUPAC: InChI=1S/C21H16ClFN4O5/c1-28-26-18(21-27-30-11-10-29-21)13-6-2-4-8-15(13)31-19-17(23)20(25-12-24-19)32-16-9-5-3-7-14(16)22/h2-9,12H,10-11H2,1H3 CH$LINK: CAS 361377-29-9 CH$LINK: INCHIKEY UFEODZBUAFNAEU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000254; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018272.txt b/BAFG/MSBNK-BAFG-CSL23111018272.txt index e60a5611875..0889a8e8af2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018272.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018272.txt @@ -15,6 +15,7 @@ CH$SMILES: CON=C(C1=CC=CC=C1OC2=C(C(=NC=N2)OC3=CC=CC=C3Cl)F)C4=NOCCO4 CH$IUPAC: InChI=1S/C21H16ClFN4O5/c1-28-26-18(21-27-30-11-10-29-21)13-6-2-4-8-15(13)31-19-17(23)20(25-12-24-19)32-16-9-5-3-7-14(16)22/h2-9,12H,10-11H2,1H3 CH$LINK: CAS 361377-29-9 CH$LINK: INCHIKEY UFEODZBUAFNAEU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000254; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018273.txt b/BAFG/MSBNK-BAFG-CSL23111018273.txt index 77a43783c78..685a8a18778 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018273.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018273.txt @@ -15,6 +15,7 @@ CH$SMILES: CON=C(C1=CC=CC=C1OC2=C(C(=NC=N2)OC3=CC=CC=C3Cl)F)C4=NOCCO4 CH$IUPAC: InChI=1S/C21H16ClFN4O5/c1-28-26-18(21-27-30-11-10-29-21)13-6-2-4-8-15(13)31-19-17(23)20(25-12-24-19)32-16-9-5-3-7-14(16)22/h2-9,12H,10-11H2,1H3 CH$LINK: CAS 361377-29-9 CH$LINK: INCHIKEY UFEODZBUAFNAEU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000254; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018274.txt b/BAFG/MSBNK-BAFG-CSL23111018274.txt index 64c13dde6fc..4f4d1cb26d1 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018274.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018274.txt @@ -15,6 +15,7 @@ CH$SMILES: CON=C(C1=CC=CC=C1OC2=C(C(=NC=N2)OC3=CC=CC=C3Cl)F)C4=NOCCO4 CH$IUPAC: InChI=1S/C21H16ClFN4O5/c1-28-26-18(21-27-30-11-10-29-21)13-6-2-4-8-15(13)31-19-17(23)20(25-12-24-19)32-16-9-5-3-7-14(16)22/h2-9,12H,10-11H2,1H3 CH$LINK: CAS 361377-29-9 CH$LINK: INCHIKEY UFEODZBUAFNAEU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000254; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018275.txt b/BAFG/MSBNK-BAFG-CSL23111018275.txt index b9f96b1a252..070ca404565 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018275.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018275.txt @@ -15,6 +15,7 @@ CH$SMILES: CON=C(C1=CC=CC=C1OC2=C(C(=NC=N2)OC3=CC=CC=C3Cl)F)C4=NOCCO4 CH$IUPAC: InChI=1S/C21H16ClFN4O5/c1-28-26-18(21-27-30-11-10-29-21)13-6-2-4-8-15(13)31-19-17(23)20(25-12-24-19)32-16-9-5-3-7-14(16)22/h2-9,12H,10-11H2,1H3 CH$LINK: CAS 361377-29-9 CH$LINK: INCHIKEY UFEODZBUAFNAEU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000254; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018276.txt b/BAFG/MSBNK-BAFG-CSL23111018276.txt index 7859b8ba20c..9de6301ff95 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018276.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018276.txt @@ -15,6 +15,7 @@ CH$SMILES: CON=C(C1=CC=CC=C1OC2=C(C(=NC=N2)OC3=CC=CC=C3Cl)F)C4=NOCCO4 CH$IUPAC: InChI=1S/C21H16ClFN4O5/c1-28-26-18(21-27-30-11-10-29-21)13-6-2-4-8-15(13)31-19-17(23)20(25-12-24-19)32-16-9-5-3-7-14(16)22/h2-9,12H,10-11H2,1H3 CH$LINK: CAS 361377-29-9 CH$LINK: INCHIKEY UFEODZBUAFNAEU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000254; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018277.txt b/BAFG/MSBNK-BAFG-CSL23111018277.txt index 65fb912bc07..bb947f68252 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018277.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018277.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C=CC(=C1)Cl)OCCCC(=O)O CH$IUPAC: InChI=1S/C11H13ClO3/c1-8-7-9(12)4-5-10(8)15-6-2-3-11(13)14/h4-5,7H,2-3,6H2,1H3,(H,13,14) CH$LINK: CAS 94-81-5 CH$LINK: INCHIKEY LLWADFLAOKUBDR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002341; Organic compounds; Benzenoids; Phenol ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018278.txt b/BAFG/MSBNK-BAFG-CSL23111018278.txt index 4c04c451e5a..5164519ae82 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018278.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018278.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C=CC(=C1)Cl)OCCCC(=O)O CH$IUPAC: InChI=1S/C11H13ClO3/c1-8-7-9(12)4-5-10(8)15-6-2-3-11(13)14/h4-5,7H,2-3,6H2,1H3,(H,13,14) CH$LINK: CAS 94-81-5 CH$LINK: INCHIKEY LLWADFLAOKUBDR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002341; Organic compounds; Benzenoids; Phenol ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018279.txt b/BAFG/MSBNK-BAFG-CSL23111018279.txt index 93cb95b0283..aef10892e57 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018279.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018279.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C=CC(=C1)Cl)OCCCC(=O)O CH$IUPAC: InChI=1S/C11H13ClO3/c1-8-7-9(12)4-5-10(8)15-6-2-3-11(13)14/h4-5,7H,2-3,6H2,1H3,(H,13,14) CH$LINK: CAS 94-81-5 CH$LINK: INCHIKEY LLWADFLAOKUBDR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002341; Organic compounds; Benzenoids; Phenol ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018280.txt b/BAFG/MSBNK-BAFG-CSL23111018280.txt index 383974b5314..346ab74e238 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018280.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018280.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C=CC(=C1)Cl)OCCCC(=O)O CH$IUPAC: InChI=1S/C11H13ClO3/c1-8-7-9(12)4-5-10(8)15-6-2-3-11(13)14/h4-5,7H,2-3,6H2,1H3,(H,13,14) CH$LINK: CAS 94-81-5 CH$LINK: INCHIKEY LLWADFLAOKUBDR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002341; Organic compounds; Benzenoids; Phenol ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018281.txt b/BAFG/MSBNK-BAFG-CSL23111018281.txt index 2c6fbbd9fb2..6f436184a22 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018281.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018281.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C=CC(=C1)Cl)OCCCC(=O)O CH$IUPAC: InChI=1S/C11H13ClO3/c1-8-7-9(12)4-5-10(8)15-6-2-3-11(13)14/h4-5,7H,2-3,6H2,1H3,(H,13,14) CH$LINK: CAS 94-81-5 CH$LINK: INCHIKEY LLWADFLAOKUBDR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002341; Organic compounds; Benzenoids; Phenol ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018282.txt b/BAFG/MSBNK-BAFG-CSL23111018282.txt index 6c3026fb1f9..ca06edb5650 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018282.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018282.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C=CC(=C1)Cl)OCCCC(=O)O CH$IUPAC: InChI=1S/C11H13ClO3/c1-8-7-9(12)4-5-10(8)15-6-2-3-11(13)14/h4-5,7H,2-3,6H2,1H3,(H,13,14) CH$LINK: CAS 94-81-5 CH$LINK: INCHIKEY LLWADFLAOKUBDR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002341; Organic compounds; Benzenoids; Phenol ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018283.txt b/BAFG/MSBNK-BAFG-CSL23111018283.txt index 19112ef84b2..8536ee32b27 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018283.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018283.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C=CC(=C1)Cl)OCCCC(=O)O CH$IUPAC: InChI=1S/C11H13ClO3/c1-8-7-9(12)4-5-10(8)15-6-2-3-11(13)14/h4-5,7H,2-3,6H2,1H3,(H,13,14) CH$LINK: CAS 94-81-5 CH$LINK: INCHIKEY LLWADFLAOKUBDR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002341; Organic compounds; Benzenoids; Phenol ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018284.txt b/BAFG/MSBNK-BAFG-CSL23111018284.txt index ac64f3d7267..d025fc0cb05 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018284.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018284.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C=CC(=C1)Cl)OCCCC(=O)O CH$IUPAC: InChI=1S/C11H13ClO3/c1-8-7-9(12)4-5-10(8)15-6-2-3-11(13)14/h4-5,7H,2-3,6H2,1H3,(H,13,14) CH$LINK: CAS 94-81-5 CH$LINK: INCHIKEY LLWADFLAOKUBDR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002341; Organic compounds; Benzenoids; Phenol ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018285.txt b/BAFG/MSBNK-BAFG-CSL23111018285.txt index 96c6d76f4f7..6411f738d0b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018285.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018285.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C=CC(=C1)Cl)OCCCC(=O)O CH$IUPAC: InChI=1S/C11H13ClO3/c1-8-7-9(12)4-5-10(8)15-6-2-3-11(13)14/h4-5,7H,2-3,6H2,1H3,(H,13,14) CH$LINK: CAS 94-81-5 CH$LINK: INCHIKEY LLWADFLAOKUBDR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002341; Organic compounds; Benzenoids; Phenol ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018286.txt b/BAFG/MSBNK-BAFG-CSL23111018286.txt index fd7b108a32d..45c7e2fbab9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018286.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018286.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C=CC(=C1)Cl)OCCCC(=O)O CH$IUPAC: InChI=1S/C11H13ClO3/c1-8-7-9(12)4-5-10(8)15-6-2-3-11(13)14/h4-5,7H,2-3,6H2,1H3,(H,13,14) CH$LINK: CAS 94-81-5 CH$LINK: INCHIKEY LLWADFLAOKUBDR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002341; Organic compounds; Benzenoids; Phenol ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018287.txt b/BAFG/MSBNK-BAFG-CSL23111018287.txt index ca192953849..d4808aba6e6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018287.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018287.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C=CC(=C1)Cl)OCCCC(=O)O CH$IUPAC: InChI=1S/C11H13ClO3/c1-8-7-9(12)4-5-10(8)15-6-2-3-11(13)14/h4-5,7H,2-3,6H2,1H3,(H,13,14) CH$LINK: CAS 94-81-5 CH$LINK: INCHIKEY LLWADFLAOKUBDR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002341; Organic compounds; Benzenoids; Phenol ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018288.txt b/BAFG/MSBNK-BAFG-CSL23111018288.txt index fcdb3815285..393f3138574 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018288.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018288.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C=CC(=C1)Cl)OCCCC(=O)O CH$IUPAC: InChI=1S/C11H13ClO3/c1-8-7-9(12)4-5-10(8)15-6-2-3-11(13)14/h4-5,7H,2-3,6H2,1H3,(H,13,14) CH$LINK: CAS 94-81-5 CH$LINK: INCHIKEY LLWADFLAOKUBDR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002341; Organic compounds; Benzenoids; Phenol ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018289.txt b/BAFG/MSBNK-BAFG-CSL23111018289.txt index 51b19911112..af216827e6d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018289.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018289.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C=CC(=C1)Cl)OCCCC(=O)O CH$IUPAC: InChI=1S/C11H13ClO3/c1-8-7-9(12)4-5-10(8)15-6-2-3-11(13)14/h4-5,7H,2-3,6H2,1H3,(H,13,14) CH$LINK: CAS 94-81-5 CH$LINK: INCHIKEY LLWADFLAOKUBDR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002341; Organic compounds; Benzenoids; Phenol ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018290.txt b/BAFG/MSBNK-BAFG-CSL23111018290.txt index c3dd6a2821f..d0261fe6742 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018290.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018290.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C=CC(=C1)Cl)OCCCC(=O)O CH$IUPAC: InChI=1S/C11H13ClO3/c1-8-7-9(12)4-5-10(8)15-6-2-3-11(13)14/h4-5,7H,2-3,6H2,1H3,(H,13,14) CH$LINK: CAS 94-81-5 CH$LINK: INCHIKEY LLWADFLAOKUBDR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002341; Organic compounds; Benzenoids; Phenol ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018291.txt b/BAFG/MSBNK-BAFG-CSL23111018291.txt index ad04eb87e36..01af2737e0c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018291.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018291.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C=CC(=C1)Cl)OCCCC(=O)O CH$IUPAC: InChI=1S/C11H13ClO3/c1-8-7-9(12)4-5-10(8)15-6-2-3-11(13)14/h4-5,7H,2-3,6H2,1H3,(H,13,14) CH$LINK: CAS 94-81-5 CH$LINK: INCHIKEY LLWADFLAOKUBDR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002341; Organic compounds; Benzenoids; Phenol ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018292.txt b/BAFG/MSBNK-BAFG-CSL23111018292.txt index e9d63a4034f..cfc44b5611a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018292.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018292.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C=CC(=C1)Cl)OCCCC(=O)O CH$IUPAC: InChI=1S/C11H13ClO3/c1-8-7-9(12)4-5-10(8)15-6-2-3-11(13)14/h4-5,7H,2-3,6H2,1H3,(H,13,14) CH$LINK: CAS 94-81-5 CH$LINK: INCHIKEY LLWADFLAOKUBDR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002341; Organic compounds; Benzenoids; Phenol ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018293.txt b/BAFG/MSBNK-BAFG-CSL23111018293.txt index 6b03e9c5f69..20d7389895e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018293.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018293.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)C(C(N1C=NC=N1)OC2=CC=C(C=C2)Cl)O CH$IUPAC: InChI=1S/C14H18ClN3O2/c1-14(2,3)12(19)13(18-9-16-8-17-18)20-11-6-4-10(15)5-7-11/h4-9,12-13,19H,1-3H3 CH$LINK: CAS 55219-65-3 CH$LINK: INCHIKEY BAZVSMNPJJMILC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002341; Organic compounds; Benzenoids; Phenol ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018294.txt b/BAFG/MSBNK-BAFG-CSL23111018294.txt index 0192434848b..a78bdea819a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018294.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018294.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)C(C(N1C=NC=N1)OC2=CC=C(C=C2)Cl)O CH$IUPAC: InChI=1S/C14H18ClN3O2/c1-14(2,3)12(19)13(18-9-16-8-17-18)20-11-6-4-10(15)5-7-11/h4-9,12-13,19H,1-3H3 CH$LINK: CAS 55219-65-3 CH$LINK: INCHIKEY BAZVSMNPJJMILC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002341; Organic compounds; Benzenoids; Phenol ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018295.txt b/BAFG/MSBNK-BAFG-CSL23111018295.txt index 95ecc4ba385..7094ab8645c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018295.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018295.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)C(C(N1C=NC=N1)OC2=CC=C(C=C2)Cl)O CH$IUPAC: InChI=1S/C14H18ClN3O2/c1-14(2,3)12(19)13(18-9-16-8-17-18)20-11-6-4-10(15)5-7-11/h4-9,12-13,19H,1-3H3 CH$LINK: CAS 55219-65-3 CH$LINK: INCHIKEY BAZVSMNPJJMILC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002341; Organic compounds; Benzenoids; Phenol ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018296.txt b/BAFG/MSBNK-BAFG-CSL23111018296.txt index d4653147eb5..79818540f8d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018296.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018296.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)C(C(N1C=NC=N1)OC2=CC=C(C=C2)Cl)O CH$IUPAC: InChI=1S/C14H18ClN3O2/c1-14(2,3)12(19)13(18-9-16-8-17-18)20-11-6-4-10(15)5-7-11/h4-9,12-13,19H,1-3H3 CH$LINK: CAS 55219-65-3 CH$LINK: INCHIKEY BAZVSMNPJJMILC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002341; Organic compounds; Benzenoids; Phenol ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018297.txt b/BAFG/MSBNK-BAFG-CSL23111018297.txt index 05124413501..cf33f6c0b1d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018297.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018297.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)C(C(N1C=NC=N1)OC2=CC=C(C=C2)Cl)O CH$IUPAC: InChI=1S/C14H18ClN3O2/c1-14(2,3)12(19)13(18-9-16-8-17-18)20-11-6-4-10(15)5-7-11/h4-9,12-13,19H,1-3H3 CH$LINK: CAS 55219-65-3 CH$LINK: INCHIKEY BAZVSMNPJJMILC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002341; Organic compounds; Benzenoids; Phenol ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018298.txt b/BAFG/MSBNK-BAFG-CSL23111018298.txt index cfd13f53505..f7cb4fa4225 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018298.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018298.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)C(C(N1C=NC=N1)OC2=CC=C(C=C2)Cl)O CH$IUPAC: InChI=1S/C14H18ClN3O2/c1-14(2,3)12(19)13(18-9-16-8-17-18)20-11-6-4-10(15)5-7-11/h4-9,12-13,19H,1-3H3 CH$LINK: CAS 55219-65-3 CH$LINK: INCHIKEY BAZVSMNPJJMILC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002341; Organic compounds; Benzenoids; Phenol ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018299.txt b/BAFG/MSBNK-BAFG-CSL23111018299.txt index 9a16f760e8c..26b84722241 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018299.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018299.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)C(C(N1C=NC=N1)OC2=CC=C(C=C2)Cl)O CH$IUPAC: InChI=1S/C14H18ClN3O2/c1-14(2,3)12(19)13(18-9-16-8-17-18)20-11-6-4-10(15)5-7-11/h4-9,12-13,19H,1-3H3 CH$LINK: CAS 55219-65-3 CH$LINK: INCHIKEY BAZVSMNPJJMILC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002341; Organic compounds; Benzenoids; Phenol ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018300.txt b/BAFG/MSBNK-BAFG-CSL23111018300.txt index 269a88dc178..f750f1e688f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018300.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018300.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)C(C(N1C=NC=N1)OC2=CC=C(C=C2)Cl)O CH$IUPAC: InChI=1S/C14H18ClN3O2/c1-14(2,3)12(19)13(18-9-16-8-17-18)20-11-6-4-10(15)5-7-11/h4-9,12-13,19H,1-3H3 CH$LINK: CAS 55219-65-3 CH$LINK: INCHIKEY BAZVSMNPJJMILC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002341; Organic compounds; Benzenoids; Phenol ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018301.txt b/BAFG/MSBNK-BAFG-CSL23111018301.txt index 4c51b201b03..231071c8fe7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018301.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018301.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)C(C(N1C=NC=N1)OC2=CC=C(C=C2)Cl)O CH$IUPAC: InChI=1S/C14H18ClN3O2/c1-14(2,3)12(19)13(18-9-16-8-17-18)20-11-6-4-10(15)5-7-11/h4-9,12-13,19H,1-3H3 CH$LINK: CAS 55219-65-3 CH$LINK: INCHIKEY BAZVSMNPJJMILC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002341; Organic compounds; Benzenoids; Phenol ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018302.txt b/BAFG/MSBNK-BAFG-CSL23111018302.txt index c80aa747319..baa55ddcbd1 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018302.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018302.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)C(C(N1C=NC=N1)OC2=CC=C(C=C2)Cl)O CH$IUPAC: InChI=1S/C14H18ClN3O2/c1-14(2,3)12(19)13(18-9-16-8-17-18)20-11-6-4-10(15)5-7-11/h4-9,12-13,19H,1-3H3 CH$LINK: CAS 55219-65-3 CH$LINK: INCHIKEY BAZVSMNPJJMILC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002341; Organic compounds; Benzenoids; Phenol ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018303.txt b/BAFG/MSBNK-BAFG-CSL23111018303.txt index f51ce382780..6d144d31551 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018303.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018303.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)C(C(N1C=NC=N1)OC2=CC=C(C=C2)Cl)O CH$IUPAC: InChI=1S/C14H18ClN3O2/c1-14(2,3)12(19)13(18-9-16-8-17-18)20-11-6-4-10(15)5-7-11/h4-9,12-13,19H,1-3H3 CH$LINK: CAS 55219-65-3 CH$LINK: INCHIKEY BAZVSMNPJJMILC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002341; Organic compounds; Benzenoids; Phenol ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018304.txt b/BAFG/MSBNK-BAFG-CSL23111018304.txt index 9325c2b0c4f..999b9091707 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018304.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018304.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)C(C(N1C=NC=N1)OC2=CC=C(C=C2)Cl)O CH$IUPAC: InChI=1S/C14H18ClN3O2/c1-14(2,3)12(19)13(18-9-16-8-17-18)20-11-6-4-10(15)5-7-11/h4-9,12-13,19H,1-3H3 CH$LINK: CAS 55219-65-3 CH$LINK: INCHIKEY BAZVSMNPJJMILC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002341; Organic compounds; Benzenoids; Phenol ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018305.txt b/BAFG/MSBNK-BAFG-CSL23111018305.txt index 6b0f4525618..5eb0faa9d30 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018305.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018305.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)C(C(N1C=NC=N1)OC2=CC=C(C=C2)Cl)O CH$IUPAC: InChI=1S/C14H18ClN3O2/c1-14(2,3)12(19)13(18-9-16-8-17-18)20-11-6-4-10(15)5-7-11/h4-9,12-13,19H,1-3H3 CH$LINK: CAS 55219-65-3 CH$LINK: INCHIKEY BAZVSMNPJJMILC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002341; Organic compounds; Benzenoids; Phenol ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018306.txt b/BAFG/MSBNK-BAFG-CSL23111018306.txt index c5c21fe2bf5..26fb43fa5bc 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018306.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018306.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)C(C(N1C=NC=N1)OC2=CC=C(C=C2)Cl)O CH$IUPAC: InChI=1S/C14H18ClN3O2/c1-14(2,3)12(19)13(18-9-16-8-17-18)20-11-6-4-10(15)5-7-11/h4-9,12-13,19H,1-3H3 CH$LINK: CAS 55219-65-3 CH$LINK: INCHIKEY BAZVSMNPJJMILC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002341; Organic compounds; Benzenoids; Phenol ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018307.txt b/BAFG/MSBNK-BAFG-CSL23111018307.txt index 433ac94c192..34b6600f609 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018307.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018307.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)C(C(N1C=NC=N1)OC2=CC=C(C=C2)Cl)O CH$IUPAC: InChI=1S/C14H18ClN3O2/c1-14(2,3)12(19)13(18-9-16-8-17-18)20-11-6-4-10(15)5-7-11/h4-9,12-13,19H,1-3H3 CH$LINK: CAS 55219-65-3 CH$LINK: INCHIKEY BAZVSMNPJJMILC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002341; Organic compounds; Benzenoids; Phenol ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018308.txt b/BAFG/MSBNK-BAFG-CSL23111018308.txt index 6f8b1323821..5d96beb1b84 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018308.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018308.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)C(C(N1C=NC=N1)OC2=CC=C(C=C2)Cl)O CH$IUPAC: InChI=1S/C14H18ClN3O2/c1-14(2,3)12(19)13(18-9-16-8-17-18)20-11-6-4-10(15)5-7-11/h4-9,12-13,19H,1-3H3 CH$LINK: CAS 55219-65-3 CH$LINK: INCHIKEY BAZVSMNPJJMILC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002341; Organic compounds; Benzenoids; Phenol ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018309.txt b/BAFG/MSBNK-BAFG-CSL23111018309.txt index 05817c03cba..95ffa7d30be 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018309.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018309.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(C)(CC)C1=NOC(=C1)NC(=O)C2=C(C=CC=C2OC)OC CH$IUPAC: InChI=1S/C18H24N2O4/c1-6-18(3,7-2)14-11-15(24-20-14)19-17(21)16-12(22-4)9-8-10-13(16)23-5/h8-11H,6-7H2,1-5H3,(H,19,21) CH$LINK: CAS 82558-50-7 CH$LINK: INCHIKEY PMHURSZHKKJGBM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004113; Organic compounds; Benzenoids; Benzene and substituted derivatives; Methoxybenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018310.txt b/BAFG/MSBNK-BAFG-CSL23111018310.txt index b1b61eab095..8cbcab135d7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018310.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018310.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(C)(CC)C1=NOC(=C1)NC(=O)C2=C(C=CC=C2OC)OC CH$IUPAC: InChI=1S/C18H24N2O4/c1-6-18(3,7-2)14-11-15(24-20-14)19-17(21)16-12(22-4)9-8-10-13(16)23-5/h8-11H,6-7H2,1-5H3,(H,19,21) CH$LINK: CAS 82558-50-7 CH$LINK: INCHIKEY PMHURSZHKKJGBM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004113; Organic compounds; Benzenoids; Benzene and substituted derivatives; Methoxybenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018311.txt b/BAFG/MSBNK-BAFG-CSL23111018311.txt index 0d666abde99..ea6fe646c25 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018311.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018311.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(C)(CC)C1=NOC(=C1)NC(=O)C2=C(C=CC=C2OC)OC CH$IUPAC: InChI=1S/C18H24N2O4/c1-6-18(3,7-2)14-11-15(24-20-14)19-17(21)16-12(22-4)9-8-10-13(16)23-5/h8-11H,6-7H2,1-5H3,(H,19,21) CH$LINK: CAS 82558-50-7 CH$LINK: INCHIKEY PMHURSZHKKJGBM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004113; Organic compounds; Benzenoids; Benzene and substituted derivatives; Methoxybenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018312.txt b/BAFG/MSBNK-BAFG-CSL23111018312.txt index b9db2ddd3c2..2360102c99c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018312.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018312.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(C)(CC)C1=NOC(=C1)NC(=O)C2=C(C=CC=C2OC)OC CH$IUPAC: InChI=1S/C18H24N2O4/c1-6-18(3,7-2)14-11-15(24-20-14)19-17(21)16-12(22-4)9-8-10-13(16)23-5/h8-11H,6-7H2,1-5H3,(H,19,21) CH$LINK: CAS 82558-50-7 CH$LINK: INCHIKEY PMHURSZHKKJGBM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004113; Organic compounds; Benzenoids; Benzene and substituted derivatives; Methoxybenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018313.txt b/BAFG/MSBNK-BAFG-CSL23111018313.txt index ef7b813a90e..7c902453ed9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018313.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018313.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(C)(CC)C1=NOC(=C1)NC(=O)C2=C(C=CC=C2OC)OC CH$IUPAC: InChI=1S/C18H24N2O4/c1-6-18(3,7-2)14-11-15(24-20-14)19-17(21)16-12(22-4)9-8-10-13(16)23-5/h8-11H,6-7H2,1-5H3,(H,19,21) CH$LINK: CAS 82558-50-7 CH$LINK: INCHIKEY PMHURSZHKKJGBM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004113; Organic compounds; Benzenoids; Benzene and substituted derivatives; Methoxybenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018314.txt b/BAFG/MSBNK-BAFG-CSL23111018314.txt index 2a8423b0d71..482b6d1337b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018314.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018314.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(C)(CC)C1=NOC(=C1)NC(=O)C2=C(C=CC=C2OC)OC CH$IUPAC: InChI=1S/C18H24N2O4/c1-6-18(3,7-2)14-11-15(24-20-14)19-17(21)16-12(22-4)9-8-10-13(16)23-5/h8-11H,6-7H2,1-5H3,(H,19,21) CH$LINK: CAS 82558-50-7 CH$LINK: INCHIKEY PMHURSZHKKJGBM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004113; Organic compounds; Benzenoids; Benzene and substituted derivatives; Methoxybenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018315.txt b/BAFG/MSBNK-BAFG-CSL23111018315.txt index d533ff4c8b9..27b362ce072 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018315.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018315.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(C)(CC)C1=NOC(=C1)NC(=O)C2=C(C=CC=C2OC)OC CH$IUPAC: InChI=1S/C18H24N2O4/c1-6-18(3,7-2)14-11-15(24-20-14)19-17(21)16-12(22-4)9-8-10-13(16)23-5/h8-11H,6-7H2,1-5H3,(H,19,21) CH$LINK: CAS 82558-50-7 CH$LINK: INCHIKEY PMHURSZHKKJGBM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004113; Organic compounds; Benzenoids; Benzene and substituted derivatives; Methoxybenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018316.txt b/BAFG/MSBNK-BAFG-CSL23111018316.txt index 01b8b993cb7..f7042ac94b1 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018316.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018316.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(C)(CC)C1=NOC(=C1)NC(=O)C2=C(C=CC=C2OC)OC CH$IUPAC: InChI=1S/C18H24N2O4/c1-6-18(3,7-2)14-11-15(24-20-14)19-17(21)16-12(22-4)9-8-10-13(16)23-5/h8-11H,6-7H2,1-5H3,(H,19,21) CH$LINK: CAS 82558-50-7 CH$LINK: INCHIKEY PMHURSZHKKJGBM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004113; Organic compounds; Benzenoids; Benzene and substituted derivatives; Methoxybenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018317.txt b/BAFG/MSBNK-BAFG-CSL23111018317.txt index b05f600eb89..442855bc413 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018317.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018317.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(C)(CC)C1=NOC(=C1)NC(=O)C2=C(C=CC=C2OC)OC CH$IUPAC: InChI=1S/C18H24N2O4/c1-6-18(3,7-2)14-11-15(24-20-14)19-17(21)16-12(22-4)9-8-10-13(16)23-5/h8-11H,6-7H2,1-5H3,(H,19,21) CH$LINK: CAS 82558-50-7 CH$LINK: INCHIKEY PMHURSZHKKJGBM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004113; Organic compounds; Benzenoids; Benzene and substituted derivatives; Methoxybenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018318.txt b/BAFG/MSBNK-BAFG-CSL23111018318.txt index a84c705673c..84f629d8908 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018318.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018318.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(C)(CC)C1=NOC(=C1)NC(=O)C2=C(C=CC=C2OC)OC CH$IUPAC: InChI=1S/C18H24N2O4/c1-6-18(3,7-2)14-11-15(24-20-14)19-17(21)16-12(22-4)9-8-10-13(16)23-5/h8-11H,6-7H2,1-5H3,(H,19,21) CH$LINK: CAS 82558-50-7 CH$LINK: INCHIKEY PMHURSZHKKJGBM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004113; Organic compounds; Benzenoids; Benzene and substituted derivatives; Methoxybenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018319.txt b/BAFG/MSBNK-BAFG-CSL23111018319.txt index 99d9e7a6acc..65a3bc90802 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018319.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018319.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(C)(CC)C1=NOC(=C1)NC(=O)C2=C(C=CC=C2OC)OC CH$IUPAC: InChI=1S/C18H24N2O4/c1-6-18(3,7-2)14-11-15(24-20-14)19-17(21)16-12(22-4)9-8-10-13(16)23-5/h8-11H,6-7H2,1-5H3,(H,19,21) CH$LINK: CAS 82558-50-7 CH$LINK: INCHIKEY PMHURSZHKKJGBM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004113; Organic compounds; Benzenoids; Benzene and substituted derivatives; Methoxybenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018320.txt b/BAFG/MSBNK-BAFG-CSL23111018320.txt index 91a44ad7b3b..8b77010a149 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018320.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018320.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(C)(CC)C1=NOC(=C1)NC(=O)C2=C(C=CC=C2OC)OC CH$IUPAC: InChI=1S/C18H24N2O4/c1-6-18(3,7-2)14-11-15(24-20-14)19-17(21)16-12(22-4)9-8-10-13(16)23-5/h8-11H,6-7H2,1-5H3,(H,19,21) CH$LINK: CAS 82558-50-7 CH$LINK: INCHIKEY PMHURSZHKKJGBM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004113; Organic compounds; Benzenoids; Benzene and substituted derivatives; Methoxybenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018321.txt b/BAFG/MSBNK-BAFG-CSL23111018321.txt index fb2307deaa9..95f4a4ee96a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018321.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018321.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(C)(CC)C1=NOC(=C1)NC(=O)C2=C(C=CC=C2OC)OC CH$IUPAC: InChI=1S/C18H24N2O4/c1-6-18(3,7-2)14-11-15(24-20-14)19-17(21)16-12(22-4)9-8-10-13(16)23-5/h8-11H,6-7H2,1-5H3,(H,19,21) CH$LINK: CAS 82558-50-7 CH$LINK: INCHIKEY PMHURSZHKKJGBM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004113; Organic compounds; Benzenoids; Benzene and substituted derivatives; Methoxybenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018322.txt b/BAFG/MSBNK-BAFG-CSL23111018322.txt index f2576847135..8c5261e03cb 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018322.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018322.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(C)(CC)C1=NOC(=C1)NC(=O)C2=C(C=CC=C2OC)OC CH$IUPAC: InChI=1S/C18H24N2O4/c1-6-18(3,7-2)14-11-15(24-20-14)19-17(21)16-12(22-4)9-8-10-13(16)23-5/h8-11H,6-7H2,1-5H3,(H,19,21) CH$LINK: CAS 82558-50-7 CH$LINK: INCHIKEY PMHURSZHKKJGBM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004113; Organic compounds; Benzenoids; Benzene and substituted derivatives; Methoxybenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018323.txt b/BAFG/MSBNK-BAFG-CSL23111018323.txt index e22aee655a5..898867d5bdc 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018323.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018323.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(C)(CC)C1=NOC(=C1)NC(=O)C2=C(C=CC=C2OC)OC CH$IUPAC: InChI=1S/C18H24N2O4/c1-6-18(3,7-2)14-11-15(24-20-14)19-17(21)16-12(22-4)9-8-10-13(16)23-5/h8-11H,6-7H2,1-5H3,(H,19,21) CH$LINK: CAS 82558-50-7 CH$LINK: INCHIKEY PMHURSZHKKJGBM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004113; Organic compounds; Benzenoids; Benzene and substituted derivatives; Methoxybenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018324.txt b/BAFG/MSBNK-BAFG-CSL23111018324.txt index fb867bb39f4..41dc5e7ed39 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018324.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018324.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(C)(CC)C1=NOC(=C1)NC(=O)C2=C(C=CC=C2OC)OC CH$IUPAC: InChI=1S/C18H24N2O4/c1-6-18(3,7-2)14-11-15(24-20-14)19-17(21)16-12(22-4)9-8-10-13(16)23-5/h8-11H,6-7H2,1-5H3,(H,19,21) CH$LINK: CAS 82558-50-7 CH$LINK: INCHIKEY PMHURSZHKKJGBM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004113; Organic compounds; Benzenoids; Benzene and substituted derivatives; Methoxybenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018325.txt b/BAFG/MSBNK-BAFG-CSL23111018325.txt index 43848ec9926..ec9686ed06d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018325.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018325.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(CCCCC1)C(=O)Nc2ccc(c(c2Cl)Cl)O CH$IUPAC: InChI=1S/C14H17Cl2NO2/c1-14(7-3-2-4-8-14)13(19)17-9-5-6-10(18)12(16)11(9)15/h5-6,18H,2-4,7-8H2,1H3,(H,17,19) CH$LINK: CAS 126833-17-8 CH$LINK: INCHIKEY VDLGAVXLJYLFDH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018326.txt b/BAFG/MSBNK-BAFG-CSL23111018326.txt index 476abc2200b..39a9976d33f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018326.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018326.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(CCCCC1)C(=O)Nc2ccc(c(c2Cl)Cl)O CH$IUPAC: InChI=1S/C14H17Cl2NO2/c1-14(7-3-2-4-8-14)13(19)17-9-5-6-10(18)12(16)11(9)15/h5-6,18H,2-4,7-8H2,1H3,(H,17,19) CH$LINK: CAS 126833-17-8 CH$LINK: INCHIKEY VDLGAVXLJYLFDH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018327.txt b/BAFG/MSBNK-BAFG-CSL23111018327.txt index 75cc6881b91..b3b3d2dc69a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018327.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018327.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(CCCCC1)C(=O)Nc2ccc(c(c2Cl)Cl)O CH$IUPAC: InChI=1S/C14H17Cl2NO2/c1-14(7-3-2-4-8-14)13(19)17-9-5-6-10(18)12(16)11(9)15/h5-6,18H,2-4,7-8H2,1H3,(H,17,19) CH$LINK: CAS 126833-17-8 CH$LINK: INCHIKEY VDLGAVXLJYLFDH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018328.txt b/BAFG/MSBNK-BAFG-CSL23111018328.txt index c419f82a6d8..87821073f18 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018328.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018328.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(CCCCC1)C(=O)Nc2ccc(c(c2Cl)Cl)O CH$IUPAC: InChI=1S/C14H17Cl2NO2/c1-14(7-3-2-4-8-14)13(19)17-9-5-6-10(18)12(16)11(9)15/h5-6,18H,2-4,7-8H2,1H3,(H,17,19) CH$LINK: CAS 126833-17-8 CH$LINK: INCHIKEY VDLGAVXLJYLFDH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018329.txt b/BAFG/MSBNK-BAFG-CSL23111018329.txt index 9058a1f0794..ed8903f814b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018329.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018329.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(CCCCC1)C(=O)Nc2ccc(c(c2Cl)Cl)O CH$IUPAC: InChI=1S/C14H17Cl2NO2/c1-14(7-3-2-4-8-14)13(19)17-9-5-6-10(18)12(16)11(9)15/h5-6,18H,2-4,7-8H2,1H3,(H,17,19) CH$LINK: CAS 126833-17-8 CH$LINK: INCHIKEY VDLGAVXLJYLFDH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018330.txt b/BAFG/MSBNK-BAFG-CSL23111018330.txt index 9f1e3a23e28..8c894e7438d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018330.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018330.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(CCCCC1)C(=O)Nc2ccc(c(c2Cl)Cl)O CH$IUPAC: InChI=1S/C14H17Cl2NO2/c1-14(7-3-2-4-8-14)13(19)17-9-5-6-10(18)12(16)11(9)15/h5-6,18H,2-4,7-8H2,1H3,(H,17,19) CH$LINK: CAS 126833-17-8 CH$LINK: INCHIKEY VDLGAVXLJYLFDH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018331.txt b/BAFG/MSBNK-BAFG-CSL23111018331.txt index 614e0a8a756..f63e06e29b1 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018331.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018331.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(CCCCC1)C(=O)Nc2ccc(c(c2Cl)Cl)O CH$IUPAC: InChI=1S/C14H17Cl2NO2/c1-14(7-3-2-4-8-14)13(19)17-9-5-6-10(18)12(16)11(9)15/h5-6,18H,2-4,7-8H2,1H3,(H,17,19) CH$LINK: CAS 126833-17-8 CH$LINK: INCHIKEY VDLGAVXLJYLFDH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018332.txt b/BAFG/MSBNK-BAFG-CSL23111018332.txt index 3a2ddd71b12..9b868061c4c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018332.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018332.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(CCCCC1)C(=O)Nc2ccc(c(c2Cl)Cl)O CH$IUPAC: InChI=1S/C14H17Cl2NO2/c1-14(7-3-2-4-8-14)13(19)17-9-5-6-10(18)12(16)11(9)15/h5-6,18H,2-4,7-8H2,1H3,(H,17,19) CH$LINK: CAS 126833-17-8 CH$LINK: INCHIKEY VDLGAVXLJYLFDH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018333.txt b/BAFG/MSBNK-BAFG-CSL23111018333.txt index ce24d09fccb..6e269146799 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018333.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018333.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(CCCCC1)C(=O)Nc2ccc(c(c2Cl)Cl)O CH$IUPAC: InChI=1S/C14H17Cl2NO2/c1-14(7-3-2-4-8-14)13(19)17-9-5-6-10(18)12(16)11(9)15/h5-6,18H,2-4,7-8H2,1H3,(H,17,19) CH$LINK: CAS 126833-17-8 CH$LINK: INCHIKEY VDLGAVXLJYLFDH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018334.txt b/BAFG/MSBNK-BAFG-CSL23111018334.txt index 76d4d3ae273..5e2d6f23607 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018334.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018334.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(CCCCC1)C(=O)Nc2ccc(c(c2Cl)Cl)O CH$IUPAC: InChI=1S/C14H17Cl2NO2/c1-14(7-3-2-4-8-14)13(19)17-9-5-6-10(18)12(16)11(9)15/h5-6,18H,2-4,7-8H2,1H3,(H,17,19) CH$LINK: CAS 126833-17-8 CH$LINK: INCHIKEY VDLGAVXLJYLFDH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018335.txt b/BAFG/MSBNK-BAFG-CSL23111018335.txt index d66e755bd8d..b4a25399712 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018335.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018335.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(CCCCC1)C(=O)Nc2ccc(c(c2Cl)Cl)O CH$IUPAC: InChI=1S/C14H17Cl2NO2/c1-14(7-3-2-4-8-14)13(19)17-9-5-6-10(18)12(16)11(9)15/h5-6,18H,2-4,7-8H2,1H3,(H,17,19) CH$LINK: CAS 126833-17-8 CH$LINK: INCHIKEY VDLGAVXLJYLFDH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018336.txt b/BAFG/MSBNK-BAFG-CSL23111018336.txt index daba4a37fa7..6f06520c719 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018336.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018336.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(CCCCC1)C(=O)Nc2ccc(c(c2Cl)Cl)O CH$IUPAC: InChI=1S/C14H17Cl2NO2/c1-14(7-3-2-4-8-14)13(19)17-9-5-6-10(18)12(16)11(9)15/h5-6,18H,2-4,7-8H2,1H3,(H,17,19) CH$LINK: CAS 126833-17-8 CH$LINK: INCHIKEY VDLGAVXLJYLFDH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018337.txt b/BAFG/MSBNK-BAFG-CSL23111018337.txt index 09da0451c5c..5a1d8c36132 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018337.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018337.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(CCCCC1)C(=O)Nc2ccc(c(c2Cl)Cl)O CH$IUPAC: InChI=1S/C14H17Cl2NO2/c1-14(7-3-2-4-8-14)13(19)17-9-5-6-10(18)12(16)11(9)15/h5-6,18H,2-4,7-8H2,1H3,(H,17,19) CH$LINK: CAS 126833-17-8 CH$LINK: INCHIKEY VDLGAVXLJYLFDH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018338.txt b/BAFG/MSBNK-BAFG-CSL23111018338.txt index 36bca3c9b09..cb655c6ef0b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018338.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018338.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(CCCCC1)C(=O)Nc2ccc(c(c2Cl)Cl)O CH$IUPAC: InChI=1S/C14H17Cl2NO2/c1-14(7-3-2-4-8-14)13(19)17-9-5-6-10(18)12(16)11(9)15/h5-6,18H,2-4,7-8H2,1H3,(H,17,19) CH$LINK: CAS 126833-17-8 CH$LINK: INCHIKEY VDLGAVXLJYLFDH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018339.txt b/BAFG/MSBNK-BAFG-CSL23111018339.txt index 38180315a02..43c24d10eb9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018339.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018339.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(CCCCC1)C(=O)Nc2ccc(c(c2Cl)Cl)O CH$IUPAC: InChI=1S/C14H17Cl2NO2/c1-14(7-3-2-4-8-14)13(19)17-9-5-6-10(18)12(16)11(9)15/h5-6,18H,2-4,7-8H2,1H3,(H,17,19) CH$LINK: CAS 126833-17-8 CH$LINK: INCHIKEY VDLGAVXLJYLFDH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018340.txt b/BAFG/MSBNK-BAFG-CSL23111018340.txt index b7b41fa9cc4..1ad856c944d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018340.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018340.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(CCCCC1)C(=O)Nc2ccc(c(c2Cl)Cl)O CH$IUPAC: InChI=1S/C14H17Cl2NO2/c1-14(7-3-2-4-8-14)13(19)17-9-5-6-10(18)12(16)11(9)15/h5-6,18H,2-4,7-8H2,1H3,(H,17,19) CH$LINK: CAS 126833-17-8 CH$LINK: INCHIKEY VDLGAVXLJYLFDH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018341.txt b/BAFG/MSBNK-BAFG-CSL23111018341.txt index f068963f255..57a2226f39b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018341.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018341.txt @@ -15,6 +15,7 @@ CH$SMILES: C1C(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])C(=N1)C3=CC=CC=C3Cl CH$IUPAC: InChI=1S/C15H10ClN3O3/c16-12-4-2-1-3-10(12)15-11-7-9(19(21)22)5-6-13(11)18-14(20)8-17-15/h1-7H,8H2,(H,18,20) CH$LINK: CAS 1622-61-3 CH$LINK: INCHIKEY DGBIGWXXNGSACT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004097; Organic compounds; Organoheterocyclic compounds; Benzodiazepines; 1,4-benzodiazepines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018342.txt b/BAFG/MSBNK-BAFG-CSL23111018342.txt index d9244bde5d9..9be3fb28229 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018342.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018342.txt @@ -15,6 +15,7 @@ CH$SMILES: C1C(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])C(=N1)C3=CC=CC=C3Cl CH$IUPAC: InChI=1S/C15H10ClN3O3/c16-12-4-2-1-3-10(12)15-11-7-9(19(21)22)5-6-13(11)18-14(20)8-17-15/h1-7H,8H2,(H,18,20) CH$LINK: CAS 1622-61-3 CH$LINK: INCHIKEY DGBIGWXXNGSACT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004097; Organic compounds; Organoheterocyclic compounds; Benzodiazepines; 1,4-benzodiazepines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018343.txt b/BAFG/MSBNK-BAFG-CSL23111018343.txt index d63618138be..7798e2adfdd 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018343.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018343.txt @@ -15,6 +15,7 @@ CH$SMILES: C1C(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])C(=N1)C3=CC=CC=C3Cl CH$IUPAC: InChI=1S/C15H10ClN3O3/c16-12-4-2-1-3-10(12)15-11-7-9(19(21)22)5-6-13(11)18-14(20)8-17-15/h1-7H,8H2,(H,18,20) CH$LINK: CAS 1622-61-3 CH$LINK: INCHIKEY DGBIGWXXNGSACT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004097; Organic compounds; Organoheterocyclic compounds; Benzodiazepines; 1,4-benzodiazepines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018344.txt b/BAFG/MSBNK-BAFG-CSL23111018344.txt index 19b6d2b4ea1..e667ed6aed6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018344.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018344.txt @@ -15,6 +15,7 @@ CH$SMILES: C1C(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])C(=N1)C3=CC=CC=C3Cl CH$IUPAC: InChI=1S/C15H10ClN3O3/c16-12-4-2-1-3-10(12)15-11-7-9(19(21)22)5-6-13(11)18-14(20)8-17-15/h1-7H,8H2,(H,18,20) CH$LINK: CAS 1622-61-3 CH$LINK: INCHIKEY DGBIGWXXNGSACT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004097; Organic compounds; Organoheterocyclic compounds; Benzodiazepines; 1,4-benzodiazepines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018345.txt b/BAFG/MSBNK-BAFG-CSL23111018345.txt index 509c03e990d..ad48b148b4d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018345.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018345.txt @@ -15,6 +15,7 @@ CH$SMILES: C1C(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])C(=N1)C3=CC=CC=C3Cl CH$IUPAC: InChI=1S/C15H10ClN3O3/c16-12-4-2-1-3-10(12)15-11-7-9(19(21)22)5-6-13(11)18-14(20)8-17-15/h1-7H,8H2,(H,18,20) CH$LINK: CAS 1622-61-3 CH$LINK: INCHIKEY DGBIGWXXNGSACT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004097; Organic compounds; Organoheterocyclic compounds; Benzodiazepines; 1,4-benzodiazepines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018346.txt b/BAFG/MSBNK-BAFG-CSL23111018346.txt index 4ebee313bc9..57015b3ecea 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018346.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018346.txt @@ -15,6 +15,7 @@ CH$SMILES: C1C(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])C(=N1)C3=CC=CC=C3Cl CH$IUPAC: InChI=1S/C15H10ClN3O3/c16-12-4-2-1-3-10(12)15-11-7-9(19(21)22)5-6-13(11)18-14(20)8-17-15/h1-7H,8H2,(H,18,20) CH$LINK: CAS 1622-61-3 CH$LINK: INCHIKEY DGBIGWXXNGSACT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004097; Organic compounds; Organoheterocyclic compounds; Benzodiazepines; 1,4-benzodiazepines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018347.txt b/BAFG/MSBNK-BAFG-CSL23111018347.txt index 9758a8c5ef6..6bc91502d25 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018347.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018347.txt @@ -15,6 +15,7 @@ CH$SMILES: C1C(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])C(=N1)C3=CC=CC=C3Cl CH$IUPAC: InChI=1S/C15H10ClN3O3/c16-12-4-2-1-3-10(12)15-11-7-9(19(21)22)5-6-13(11)18-14(20)8-17-15/h1-7H,8H2,(H,18,20) CH$LINK: CAS 1622-61-3 CH$LINK: INCHIKEY DGBIGWXXNGSACT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004097; Organic compounds; Organoheterocyclic compounds; Benzodiazepines; 1,4-benzodiazepines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018348.txt b/BAFG/MSBNK-BAFG-CSL23111018348.txt index f83a6a10927..c2f161f489d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018348.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018348.txt @@ -15,6 +15,7 @@ CH$SMILES: C1C(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])C(=N1)C3=CC=CC=C3Cl CH$IUPAC: InChI=1S/C15H10ClN3O3/c16-12-4-2-1-3-10(12)15-11-7-9(19(21)22)5-6-13(11)18-14(20)8-17-15/h1-7H,8H2,(H,18,20) CH$LINK: CAS 1622-61-3 CH$LINK: INCHIKEY DGBIGWXXNGSACT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004097; Organic compounds; Organoheterocyclic compounds; Benzodiazepines; 1,4-benzodiazepines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018349.txt b/BAFG/MSBNK-BAFG-CSL23111018349.txt index 2d02cec4898..44eb7e6a9d1 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018349.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018349.txt @@ -15,6 +15,7 @@ CH$SMILES: C1C(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])C(=N1)C3=CC=CC=C3Cl CH$IUPAC: InChI=1S/C15H10ClN3O3/c16-12-4-2-1-3-10(12)15-11-7-9(19(21)22)5-6-13(11)18-14(20)8-17-15/h1-7H,8H2,(H,18,20) CH$LINK: CAS 1622-61-3 CH$LINK: INCHIKEY DGBIGWXXNGSACT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004097; Organic compounds; Organoheterocyclic compounds; Benzodiazepines; 1,4-benzodiazepines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018350.txt b/BAFG/MSBNK-BAFG-CSL23111018350.txt index 6914db4956f..3cb2b0e5630 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018350.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018350.txt @@ -15,6 +15,7 @@ CH$SMILES: C1C(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])C(=N1)C3=CC=CC=C3Cl CH$IUPAC: InChI=1S/C15H10ClN3O3/c16-12-4-2-1-3-10(12)15-11-7-9(19(21)22)5-6-13(11)18-14(20)8-17-15/h1-7H,8H2,(H,18,20) CH$LINK: CAS 1622-61-3 CH$LINK: INCHIKEY DGBIGWXXNGSACT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004097; Organic compounds; Organoheterocyclic compounds; Benzodiazepines; 1,4-benzodiazepines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018351.txt b/BAFG/MSBNK-BAFG-CSL23111018351.txt index d44288e850c..9a5ca9e47e6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018351.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018351.txt @@ -15,6 +15,7 @@ CH$SMILES: C1C(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])C(=N1)C3=CC=CC=C3Cl CH$IUPAC: InChI=1S/C15H10ClN3O3/c16-12-4-2-1-3-10(12)15-11-7-9(19(21)22)5-6-13(11)18-14(20)8-17-15/h1-7H,8H2,(H,18,20) CH$LINK: CAS 1622-61-3 CH$LINK: INCHIKEY DGBIGWXXNGSACT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004097; Organic compounds; Organoheterocyclic compounds; Benzodiazepines; 1,4-benzodiazepines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018352.txt b/BAFG/MSBNK-BAFG-CSL23111018352.txt index 1d4164db629..f9b228ef3eb 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018352.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018352.txt @@ -15,6 +15,7 @@ CH$SMILES: C1C(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])C(=N1)C3=CC=CC=C3Cl CH$IUPAC: InChI=1S/C15H10ClN3O3/c16-12-4-2-1-3-10(12)15-11-7-9(19(21)22)5-6-13(11)18-14(20)8-17-15/h1-7H,8H2,(H,18,20) CH$LINK: CAS 1622-61-3 CH$LINK: INCHIKEY DGBIGWXXNGSACT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004097; Organic compounds; Organoheterocyclic compounds; Benzodiazepines; 1,4-benzodiazepines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018353.txt b/BAFG/MSBNK-BAFG-CSL23111018353.txt index 357c8c4bb5a..eb0d1a9d65f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018353.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018353.txt @@ -15,6 +15,7 @@ CH$SMILES: C1C(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])C(=N1)C3=CC=CC=C3Cl CH$IUPAC: InChI=1S/C15H10ClN3O3/c16-12-4-2-1-3-10(12)15-11-7-9(19(21)22)5-6-13(11)18-14(20)8-17-15/h1-7H,8H2,(H,18,20) CH$LINK: CAS 1622-61-3 CH$LINK: INCHIKEY DGBIGWXXNGSACT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004097; Organic compounds; Organoheterocyclic compounds; Benzodiazepines; 1,4-benzodiazepines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018354.txt b/BAFG/MSBNK-BAFG-CSL23111018354.txt index ac0e033caa9..c7c868902ed 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018354.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018354.txt @@ -15,6 +15,7 @@ CH$SMILES: C1C(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])C(=N1)C3=CC=CC=C3Cl CH$IUPAC: InChI=1S/C15H10ClN3O3/c16-12-4-2-1-3-10(12)15-11-7-9(19(21)22)5-6-13(11)18-14(20)8-17-15/h1-7H,8H2,(H,18,20) CH$LINK: CAS 1622-61-3 CH$LINK: INCHIKEY DGBIGWXXNGSACT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004097; Organic compounds; Organoheterocyclic compounds; Benzodiazepines; 1,4-benzodiazepines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018355.txt b/BAFG/MSBNK-BAFG-CSL23111018355.txt index 19323643b51..de36082f2fe 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018355.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018355.txt @@ -15,6 +15,7 @@ CH$SMILES: C1C(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])C(=N1)C3=CC=CC=C3Cl CH$IUPAC: InChI=1S/C15H10ClN3O3/c16-12-4-2-1-3-10(12)15-11-7-9(19(21)22)5-6-13(11)18-14(20)8-17-15/h1-7H,8H2,(H,18,20) CH$LINK: CAS 1622-61-3 CH$LINK: INCHIKEY DGBIGWXXNGSACT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004097; Organic compounds; Organoheterocyclic compounds; Benzodiazepines; 1,4-benzodiazepines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018356.txt b/BAFG/MSBNK-BAFG-CSL23111018356.txt index 2bc4338beed..a04f33c9147 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018356.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018356.txt @@ -15,6 +15,7 @@ CH$SMILES: C1C(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])C(=N1)C3=CC=CC=C3Cl CH$IUPAC: InChI=1S/C15H10ClN3O3/c16-12-4-2-1-3-10(12)15-11-7-9(19(21)22)5-6-13(11)18-14(20)8-17-15/h1-7H,8H2,(H,18,20) CH$LINK: CAS 1622-61-3 CH$LINK: INCHIKEY DGBIGWXXNGSACT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004097; Organic compounds; Organoheterocyclic compounds; Benzodiazepines; 1,4-benzodiazepines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018357.txt b/BAFG/MSBNK-BAFG-CSL23111018357.txt index 16e759f8fe5..d4478f6fbee 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018357.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018357.txt @@ -15,6 +15,7 @@ CH$SMILES: C1C(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])C(=N1)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C15H11N3O3/c19-14-9-16-15(10-4-2-1-3-5-10)12-8-11(18(20)21)6-7-13(12)17-14/h1-8H,9H2,(H,17,19) CH$LINK: CAS 146-22-5 CH$LINK: INCHIKEY KJONHKAYOJNZEC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004097; Organic compounds; Organoheterocyclic compounds; Benzodiazepines; 1,4-benzodiazepines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018358.txt b/BAFG/MSBNK-BAFG-CSL23111018358.txt index 26b11cb1f5e..8be30a960df 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018358.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018358.txt @@ -15,6 +15,7 @@ CH$SMILES: C1C(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])C(=N1)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C15H11N3O3/c19-14-9-16-15(10-4-2-1-3-5-10)12-8-11(18(20)21)6-7-13(12)17-14/h1-8H,9H2,(H,17,19) CH$LINK: CAS 146-22-5 CH$LINK: INCHIKEY KJONHKAYOJNZEC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004097; Organic compounds; Organoheterocyclic compounds; Benzodiazepines; 1,4-benzodiazepines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018359.txt b/BAFG/MSBNK-BAFG-CSL23111018359.txt index f3addf4393b..82515e77034 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018359.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018359.txt @@ -15,6 +15,7 @@ CH$SMILES: C1C(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])C(=N1)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C15H11N3O3/c19-14-9-16-15(10-4-2-1-3-5-10)12-8-11(18(20)21)6-7-13(12)17-14/h1-8H,9H2,(H,17,19) CH$LINK: CAS 146-22-5 CH$LINK: INCHIKEY KJONHKAYOJNZEC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004097; Organic compounds; Organoheterocyclic compounds; Benzodiazepines; 1,4-benzodiazepines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018360.txt b/BAFG/MSBNK-BAFG-CSL23111018360.txt index 1e0005a8b84..664e74eacd0 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018360.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018360.txt @@ -15,6 +15,7 @@ CH$SMILES: C1C(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])C(=N1)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C15H11N3O3/c19-14-9-16-15(10-4-2-1-3-5-10)12-8-11(18(20)21)6-7-13(12)17-14/h1-8H,9H2,(H,17,19) CH$LINK: CAS 146-22-5 CH$LINK: INCHIKEY KJONHKAYOJNZEC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004097; Organic compounds; Organoheterocyclic compounds; Benzodiazepines; 1,4-benzodiazepines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018361.txt b/BAFG/MSBNK-BAFG-CSL23111018361.txt index 5792dbaa5ec..78fe683f08c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018361.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018361.txt @@ -15,6 +15,7 @@ CH$SMILES: C1C(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])C(=N1)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C15H11N3O3/c19-14-9-16-15(10-4-2-1-3-5-10)12-8-11(18(20)21)6-7-13(12)17-14/h1-8H,9H2,(H,17,19) CH$LINK: CAS 146-22-5 CH$LINK: INCHIKEY KJONHKAYOJNZEC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004097; Organic compounds; Organoheterocyclic compounds; Benzodiazepines; 1,4-benzodiazepines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018362.txt b/BAFG/MSBNK-BAFG-CSL23111018362.txt index 5600d7860c8..133ed5bb7e8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018362.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018362.txt @@ -15,6 +15,7 @@ CH$SMILES: C1C(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])C(=N1)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C15H11N3O3/c19-14-9-16-15(10-4-2-1-3-5-10)12-8-11(18(20)21)6-7-13(12)17-14/h1-8H,9H2,(H,17,19) CH$LINK: CAS 146-22-5 CH$LINK: INCHIKEY KJONHKAYOJNZEC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004097; Organic compounds; Organoheterocyclic compounds; Benzodiazepines; 1,4-benzodiazepines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018363.txt b/BAFG/MSBNK-BAFG-CSL23111018363.txt index f96e7ed2f66..40676836e23 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018363.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018363.txt @@ -15,6 +15,7 @@ CH$SMILES: C1C(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])C(=N1)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C15H11N3O3/c19-14-9-16-15(10-4-2-1-3-5-10)12-8-11(18(20)21)6-7-13(12)17-14/h1-8H,9H2,(H,17,19) CH$LINK: CAS 146-22-5 CH$LINK: INCHIKEY KJONHKAYOJNZEC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004097; Organic compounds; Organoheterocyclic compounds; Benzodiazepines; 1,4-benzodiazepines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018364.txt b/BAFG/MSBNK-BAFG-CSL23111018364.txt index b2529d1ed1e..e04a9c66e2b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018364.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018364.txt @@ -15,6 +15,7 @@ CH$SMILES: C1C(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])C(=N1)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C15H11N3O3/c19-14-9-16-15(10-4-2-1-3-5-10)12-8-11(18(20)21)6-7-13(12)17-14/h1-8H,9H2,(H,17,19) CH$LINK: CAS 146-22-5 CH$LINK: INCHIKEY KJONHKAYOJNZEC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004097; Organic compounds; Organoheterocyclic compounds; Benzodiazepines; 1,4-benzodiazepines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018365.txt b/BAFG/MSBNK-BAFG-CSL23111018365.txt index 49541be8066..703b9f64378 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018365.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018365.txt @@ -15,6 +15,7 @@ CH$SMILES: C1C(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])C(=N1)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C15H11N3O3/c19-14-9-16-15(10-4-2-1-3-5-10)12-8-11(18(20)21)6-7-13(12)17-14/h1-8H,9H2,(H,17,19) CH$LINK: CAS 146-22-5 CH$LINK: INCHIKEY KJONHKAYOJNZEC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004097; Organic compounds; Organoheterocyclic compounds; Benzodiazepines; 1,4-benzodiazepines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018366.txt b/BAFG/MSBNK-BAFG-CSL23111018366.txt index 86ec4e38c1f..79cb2a0716c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018366.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018366.txt @@ -15,6 +15,7 @@ CH$SMILES: C1C(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])C(=N1)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C15H11N3O3/c19-14-9-16-15(10-4-2-1-3-5-10)12-8-11(18(20)21)6-7-13(12)17-14/h1-8H,9H2,(H,17,19) CH$LINK: CAS 146-22-5 CH$LINK: INCHIKEY KJONHKAYOJNZEC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004097; Organic compounds; Organoheterocyclic compounds; Benzodiazepines; 1,4-benzodiazepines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018367.txt b/BAFG/MSBNK-BAFG-CSL23111018367.txt index f06157453f5..8d24ce0bc2e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018367.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018367.txt @@ -15,6 +15,7 @@ CH$SMILES: C1C(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])C(=N1)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C15H11N3O3/c19-14-9-16-15(10-4-2-1-3-5-10)12-8-11(18(20)21)6-7-13(12)17-14/h1-8H,9H2,(H,17,19) CH$LINK: CAS 146-22-5 CH$LINK: INCHIKEY KJONHKAYOJNZEC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004097; Organic compounds; Organoheterocyclic compounds; Benzodiazepines; 1,4-benzodiazepines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018368.txt b/BAFG/MSBNK-BAFG-CSL23111018368.txt index 696be257cf0..0468ff26d0a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018368.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018368.txt @@ -15,6 +15,7 @@ CH$SMILES: C1C(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])C(=N1)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C15H11N3O3/c19-14-9-16-15(10-4-2-1-3-5-10)12-8-11(18(20)21)6-7-13(12)17-14/h1-8H,9H2,(H,17,19) CH$LINK: CAS 146-22-5 CH$LINK: INCHIKEY KJONHKAYOJNZEC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004097; Organic compounds; Organoheterocyclic compounds; Benzodiazepines; 1,4-benzodiazepines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018369.txt b/BAFG/MSBNK-BAFG-CSL23111018369.txt index 726e79ec0c5..bb2a007c3c4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018369.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018369.txt @@ -15,6 +15,7 @@ CH$SMILES: C1C(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])C(=N1)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C15H11N3O3/c19-14-9-16-15(10-4-2-1-3-5-10)12-8-11(18(20)21)6-7-13(12)17-14/h1-8H,9H2,(H,17,19) CH$LINK: CAS 146-22-5 CH$LINK: INCHIKEY KJONHKAYOJNZEC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004097; Organic compounds; Organoheterocyclic compounds; Benzodiazepines; 1,4-benzodiazepines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018370.txt b/BAFG/MSBNK-BAFG-CSL23111018370.txt index 55ef91eb80b..79be5e61f3b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018370.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018370.txt @@ -15,6 +15,7 @@ CH$SMILES: C1C(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])C(=N1)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C15H11N3O3/c19-14-9-16-15(10-4-2-1-3-5-10)12-8-11(18(20)21)6-7-13(12)17-14/h1-8H,9H2,(H,17,19) CH$LINK: CAS 146-22-5 CH$LINK: INCHIKEY KJONHKAYOJNZEC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004097; Organic compounds; Organoheterocyclic compounds; Benzodiazepines; 1,4-benzodiazepines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018371.txt b/BAFG/MSBNK-BAFG-CSL23111018371.txt index 3cacdbb6f05..f865aa910c8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018371.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018371.txt @@ -15,6 +15,7 @@ CH$SMILES: C1C(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])C(=N1)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C15H11N3O3/c19-14-9-16-15(10-4-2-1-3-5-10)12-8-11(18(20)21)6-7-13(12)17-14/h1-8H,9H2,(H,17,19) CH$LINK: CAS 146-22-5 CH$LINK: INCHIKEY KJONHKAYOJNZEC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004097; Organic compounds; Organoheterocyclic compounds; Benzodiazepines; 1,4-benzodiazepines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018372.txt b/BAFG/MSBNK-BAFG-CSL23111018372.txt index 41299ce804b..499bbe96dba 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018372.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018372.txt @@ -15,6 +15,7 @@ CH$SMILES: C1C(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])C(=N1)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C15H11N3O3/c19-14-9-16-15(10-4-2-1-3-5-10)12-8-11(18(20)21)6-7-13(12)17-14/h1-8H,9H2,(H,17,19) CH$LINK: CAS 146-22-5 CH$LINK: INCHIKEY KJONHKAYOJNZEC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004097; Organic compounds; Organoheterocyclic compounds; Benzodiazepines; 1,4-benzodiazepines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018373.txt b/BAFG/MSBNK-BAFG-CSL23111018373.txt index 89b20773453..0ae8bfe46e0 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018373.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018373.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOP(=O)(OCC)OC(=CCl)C1=C(C=C(C=C1)Cl)Cl CH$IUPAC: InChI=1S/C12H14Cl3O4P/c1-3-17-20(16,18-4-2)19-12(8-13)10-6-5-9(14)7-11(10)15/h5-8H,3-4H2,1-2H3 CH$LINK: CAS 470-90-6 CH$LINK: INCHIKEY FSAVDKDHPDSCTO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018374.txt b/BAFG/MSBNK-BAFG-CSL23111018374.txt index 890988ee50c..6c76235cc5f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018374.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018374.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOP(=O)(OCC)OC(=CCl)C1=C(C=C(C=C1)Cl)Cl CH$IUPAC: InChI=1S/C12H14Cl3O4P/c1-3-17-20(16,18-4-2)19-12(8-13)10-6-5-9(14)7-11(10)15/h5-8H,3-4H2,1-2H3 CH$LINK: CAS 470-90-6 CH$LINK: INCHIKEY FSAVDKDHPDSCTO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018375.txt b/BAFG/MSBNK-BAFG-CSL23111018375.txt index f39c750d9e0..0433e6cc450 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018375.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018375.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOP(=O)(OCC)OC(=CCl)C1=C(C=C(C=C1)Cl)Cl CH$IUPAC: InChI=1S/C12H14Cl3O4P/c1-3-17-20(16,18-4-2)19-12(8-13)10-6-5-9(14)7-11(10)15/h5-8H,3-4H2,1-2H3 CH$LINK: CAS 470-90-6 CH$LINK: INCHIKEY FSAVDKDHPDSCTO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018376.txt b/BAFG/MSBNK-BAFG-CSL23111018376.txt index 0a33ecdcb3e..de4b57e104f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018376.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018376.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOP(=O)(OCC)OC(=CCl)C1=C(C=C(C=C1)Cl)Cl CH$IUPAC: InChI=1S/C12H14Cl3O4P/c1-3-17-20(16,18-4-2)19-12(8-13)10-6-5-9(14)7-11(10)15/h5-8H,3-4H2,1-2H3 CH$LINK: CAS 470-90-6 CH$LINK: INCHIKEY FSAVDKDHPDSCTO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018377.txt b/BAFG/MSBNK-BAFG-CSL23111018377.txt index baf025fc39d..5ffbdd4b34f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018377.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018377.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOP(=O)(OCC)OC(=CCl)C1=C(C=C(C=C1)Cl)Cl CH$IUPAC: InChI=1S/C12H14Cl3O4P/c1-3-17-20(16,18-4-2)19-12(8-13)10-6-5-9(14)7-11(10)15/h5-8H,3-4H2,1-2H3 CH$LINK: CAS 470-90-6 CH$LINK: INCHIKEY FSAVDKDHPDSCTO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018378.txt b/BAFG/MSBNK-BAFG-CSL23111018378.txt index a5e960fc8a1..e9dae7add5d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018378.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018378.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOP(=O)(OCC)OC(=CCl)C1=C(C=C(C=C1)Cl)Cl CH$IUPAC: InChI=1S/C12H14Cl3O4P/c1-3-17-20(16,18-4-2)19-12(8-13)10-6-5-9(14)7-11(10)15/h5-8H,3-4H2,1-2H3 CH$LINK: CAS 470-90-6 CH$LINK: INCHIKEY FSAVDKDHPDSCTO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018379.txt b/BAFG/MSBNK-BAFG-CSL23111018379.txt index 19cca46bf10..3b56f5bd0d2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018379.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018379.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOP(=O)(OCC)OC(=CCl)C1=C(C=C(C=C1)Cl)Cl CH$IUPAC: InChI=1S/C12H14Cl3O4P/c1-3-17-20(16,18-4-2)19-12(8-13)10-6-5-9(14)7-11(10)15/h5-8H,3-4H2,1-2H3 CH$LINK: CAS 470-90-6 CH$LINK: INCHIKEY FSAVDKDHPDSCTO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018380.txt b/BAFG/MSBNK-BAFG-CSL23111018380.txt index 7c5b390be76..d150e154d60 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018380.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018380.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOP(=O)(OCC)OC(=CCl)C1=C(C=C(C=C1)Cl)Cl CH$IUPAC: InChI=1S/C12H14Cl3O4P/c1-3-17-20(16,18-4-2)19-12(8-13)10-6-5-9(14)7-11(10)15/h5-8H,3-4H2,1-2H3 CH$LINK: CAS 470-90-6 CH$LINK: INCHIKEY FSAVDKDHPDSCTO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018381.txt b/BAFG/MSBNK-BAFG-CSL23111018381.txt index 65e3ce5144f..01238d10637 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018381.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018381.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOP(=O)(OCC)OC(=CCl)C1=C(C=C(C=C1)Cl)Cl CH$IUPAC: InChI=1S/C12H14Cl3O4P/c1-3-17-20(16,18-4-2)19-12(8-13)10-6-5-9(14)7-11(10)15/h5-8H,3-4H2,1-2H3 CH$LINK: CAS 470-90-6 CH$LINK: INCHIKEY FSAVDKDHPDSCTO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018382.txt b/BAFG/MSBNK-BAFG-CSL23111018382.txt index ca36f873653..42ea39f01cb 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018382.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018382.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOP(=O)(OCC)OC(=CCl)C1=C(C=C(C=C1)Cl)Cl CH$IUPAC: InChI=1S/C12H14Cl3O4P/c1-3-17-20(16,18-4-2)19-12(8-13)10-6-5-9(14)7-11(10)15/h5-8H,3-4H2,1-2H3 CH$LINK: CAS 470-90-6 CH$LINK: INCHIKEY FSAVDKDHPDSCTO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018383.txt b/BAFG/MSBNK-BAFG-CSL23111018383.txt index d73ce3c337e..a53fa2506f5 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018383.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018383.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOP(=O)(OCC)OC(=CCl)C1=C(C=C(C=C1)Cl)Cl CH$IUPAC: InChI=1S/C12H14Cl3O4P/c1-3-17-20(16,18-4-2)19-12(8-13)10-6-5-9(14)7-11(10)15/h5-8H,3-4H2,1-2H3 CH$LINK: CAS 470-90-6 CH$LINK: INCHIKEY FSAVDKDHPDSCTO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018384.txt b/BAFG/MSBNK-BAFG-CSL23111018384.txt index 5cf2841e0ab..bc07a6edc9b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018384.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018384.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOP(=O)(OCC)OC(=CCl)C1=C(C=C(C=C1)Cl)Cl CH$IUPAC: InChI=1S/C12H14Cl3O4P/c1-3-17-20(16,18-4-2)19-12(8-13)10-6-5-9(14)7-11(10)15/h5-8H,3-4H2,1-2H3 CH$LINK: CAS 470-90-6 CH$LINK: INCHIKEY FSAVDKDHPDSCTO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018385.txt b/BAFG/MSBNK-BAFG-CSL23111018385.txt index df7d1790134..907525e1916 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018385.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018385.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOP(=O)(OCC)OC(=CCl)C1=C(C=C(C=C1)Cl)Cl CH$IUPAC: InChI=1S/C12H14Cl3O4P/c1-3-17-20(16,18-4-2)19-12(8-13)10-6-5-9(14)7-11(10)15/h5-8H,3-4H2,1-2H3 CH$LINK: CAS 470-90-6 CH$LINK: INCHIKEY FSAVDKDHPDSCTO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018386.txt b/BAFG/MSBNK-BAFG-CSL23111018386.txt index f645cf5b27f..07f165b4233 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018386.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018386.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOP(=O)(OCC)OC(=CCl)C1=C(C=C(C=C1)Cl)Cl CH$IUPAC: InChI=1S/C12H14Cl3O4P/c1-3-17-20(16,18-4-2)19-12(8-13)10-6-5-9(14)7-11(10)15/h5-8H,3-4H2,1-2H3 CH$LINK: CAS 470-90-6 CH$LINK: INCHIKEY FSAVDKDHPDSCTO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018387.txt b/BAFG/MSBNK-BAFG-CSL23111018387.txt index 3f08ea8f3ad..0e9c803bcf9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018387.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018387.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOP(=O)(OCC)OC(=CCl)C1=C(C=C(C=C1)Cl)Cl CH$IUPAC: InChI=1S/C12H14Cl3O4P/c1-3-17-20(16,18-4-2)19-12(8-13)10-6-5-9(14)7-11(10)15/h5-8H,3-4H2,1-2H3 CH$LINK: CAS 470-90-6 CH$LINK: INCHIKEY FSAVDKDHPDSCTO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018388.txt b/BAFG/MSBNK-BAFG-CSL23111018388.txt index f49b40f86ef..7982623e468 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018388.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018388.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOP(=O)(OCC)OC(=CCl)C1=C(C=C(C=C1)Cl)Cl CH$IUPAC: InChI=1S/C12H14Cl3O4P/c1-3-17-20(16,18-4-2)19-12(8-13)10-6-5-9(14)7-11(10)15/h5-8H,3-4H2,1-2H3 CH$LINK: CAS 470-90-6 CH$LINK: INCHIKEY FSAVDKDHPDSCTO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018389.txt b/BAFG/MSBNK-BAFG-CSL23111018389.txt index f2b390e20b0..16c2b9e07d8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018389.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018389.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1CCN(CC1)CCCC(=O)C2=CC=C(C=C2)F CH$IUPAC: InChI=1S/C16H22FNO/c1-13-8-11-18(12-9-13)10-2-3-16(19)14-4-6-15(17)7-5-14/h4-7,13H,2-3,8-12H2,1H3 CH$LINK: CAS 3575-80-2 CH$LINK: INCHIKEY DKMFBWQBDIGMHM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018390.txt b/BAFG/MSBNK-BAFG-CSL23111018390.txt index f8bee12411c..42b0b3aa19a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018390.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018390.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1CCN(CC1)CCCC(=O)C2=CC=C(C=C2)F CH$IUPAC: InChI=1S/C16H22FNO/c1-13-8-11-18(12-9-13)10-2-3-16(19)14-4-6-15(17)7-5-14/h4-7,13H,2-3,8-12H2,1H3 CH$LINK: CAS 3575-80-2 CH$LINK: INCHIKEY DKMFBWQBDIGMHM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018391.txt b/BAFG/MSBNK-BAFG-CSL23111018391.txt index a744bb0b239..738666b0f69 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018391.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018391.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1CCN(CC1)CCCC(=O)C2=CC=C(C=C2)F CH$IUPAC: InChI=1S/C16H22FNO/c1-13-8-11-18(12-9-13)10-2-3-16(19)14-4-6-15(17)7-5-14/h4-7,13H,2-3,8-12H2,1H3 CH$LINK: CAS 3575-80-2 CH$LINK: INCHIKEY DKMFBWQBDIGMHM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018392.txt b/BAFG/MSBNK-BAFG-CSL23111018392.txt index 622aa4986d8..465d0b18260 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018392.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018392.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1CCN(CC1)CCCC(=O)C2=CC=C(C=C2)F CH$IUPAC: InChI=1S/C16H22FNO/c1-13-8-11-18(12-9-13)10-2-3-16(19)14-4-6-15(17)7-5-14/h4-7,13H,2-3,8-12H2,1H3 CH$LINK: CAS 3575-80-2 CH$LINK: INCHIKEY DKMFBWQBDIGMHM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018393.txt b/BAFG/MSBNK-BAFG-CSL23111018393.txt index 6f4d6603364..66a545684ed 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018393.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018393.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1CCN(CC1)CCCC(=O)C2=CC=C(C=C2)F CH$IUPAC: InChI=1S/C16H22FNO/c1-13-8-11-18(12-9-13)10-2-3-16(19)14-4-6-15(17)7-5-14/h4-7,13H,2-3,8-12H2,1H3 CH$LINK: CAS 3575-80-2 CH$LINK: INCHIKEY DKMFBWQBDIGMHM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018394.txt b/BAFG/MSBNK-BAFG-CSL23111018394.txt index 68733125793..dbacb66ea4e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018394.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018394.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1CCN(CC1)CCCC(=O)C2=CC=C(C=C2)F CH$IUPAC: InChI=1S/C16H22FNO/c1-13-8-11-18(12-9-13)10-2-3-16(19)14-4-6-15(17)7-5-14/h4-7,13H,2-3,8-12H2,1H3 CH$LINK: CAS 3575-80-2 CH$LINK: INCHIKEY DKMFBWQBDIGMHM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018395.txt b/BAFG/MSBNK-BAFG-CSL23111018395.txt index 2df07551b8a..33dcf53acb1 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018395.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018395.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1CCN(CC1)CCCC(=O)C2=CC=C(C=C2)F CH$IUPAC: InChI=1S/C16H22FNO/c1-13-8-11-18(12-9-13)10-2-3-16(19)14-4-6-15(17)7-5-14/h4-7,13H,2-3,8-12H2,1H3 CH$LINK: CAS 3575-80-2 CH$LINK: INCHIKEY DKMFBWQBDIGMHM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018396.txt b/BAFG/MSBNK-BAFG-CSL23111018396.txt index 3ab42a9df78..eafa9c93424 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018396.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018396.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1CCN(CC1)CCCC(=O)C2=CC=C(C=C2)F CH$IUPAC: InChI=1S/C16H22FNO/c1-13-8-11-18(12-9-13)10-2-3-16(19)14-4-6-15(17)7-5-14/h4-7,13H,2-3,8-12H2,1H3 CH$LINK: CAS 3575-80-2 CH$LINK: INCHIKEY DKMFBWQBDIGMHM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018397.txt b/BAFG/MSBNK-BAFG-CSL23111018397.txt index 37a7de45419..ac03298aa07 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018397.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018397.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1CCN(CC1)CCCC(=O)C2=CC=C(C=C2)F CH$IUPAC: InChI=1S/C16H22FNO/c1-13-8-11-18(12-9-13)10-2-3-16(19)14-4-6-15(17)7-5-14/h4-7,13H,2-3,8-12H2,1H3 CH$LINK: CAS 3575-80-2 CH$LINK: INCHIKEY DKMFBWQBDIGMHM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018398.txt b/BAFG/MSBNK-BAFG-CSL23111018398.txt index ce619e9b482..bb0a3e129e3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018398.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018398.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1CCN(CC1)CCCC(=O)C2=CC=C(C=C2)F CH$IUPAC: InChI=1S/C16H22FNO/c1-13-8-11-18(12-9-13)10-2-3-16(19)14-4-6-15(17)7-5-14/h4-7,13H,2-3,8-12H2,1H3 CH$LINK: CAS 3575-80-2 CH$LINK: INCHIKEY DKMFBWQBDIGMHM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018399.txt b/BAFG/MSBNK-BAFG-CSL23111018399.txt index a2aad58417a..cb5c9e1db04 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018399.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018399.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1CCN(CC1)CCCC(=O)C2=CC=C(C=C2)F CH$IUPAC: InChI=1S/C16H22FNO/c1-13-8-11-18(12-9-13)10-2-3-16(19)14-4-6-15(17)7-5-14/h4-7,13H,2-3,8-12H2,1H3 CH$LINK: CAS 3575-80-2 CH$LINK: INCHIKEY DKMFBWQBDIGMHM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018400.txt b/BAFG/MSBNK-BAFG-CSL23111018400.txt index da6935c52a8..1c5227e179d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018400.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018400.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1CCN(CC1)CCCC(=O)C2=CC=C(C=C2)F CH$IUPAC: InChI=1S/C16H22FNO/c1-13-8-11-18(12-9-13)10-2-3-16(19)14-4-6-15(17)7-5-14/h4-7,13H,2-3,8-12H2,1H3 CH$LINK: CAS 3575-80-2 CH$LINK: INCHIKEY DKMFBWQBDIGMHM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018401.txt b/BAFG/MSBNK-BAFG-CSL23111018401.txt index 65d55a35fa1..3b3342ed2a7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018401.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018401.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1CCN(CC1)CCCC(=O)C2=CC=C(C=C2)F CH$IUPAC: InChI=1S/C16H22FNO/c1-13-8-11-18(12-9-13)10-2-3-16(19)14-4-6-15(17)7-5-14/h4-7,13H,2-3,8-12H2,1H3 CH$LINK: CAS 3575-80-2 CH$LINK: INCHIKEY DKMFBWQBDIGMHM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018402.txt b/BAFG/MSBNK-BAFG-CSL23111018402.txt index b330a6ab3a6..fbecf27bd1a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018402.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018402.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1CCN(CC1)CCCC(=O)C2=CC=C(C=C2)F CH$IUPAC: InChI=1S/C16H22FNO/c1-13-8-11-18(12-9-13)10-2-3-16(19)14-4-6-15(17)7-5-14/h4-7,13H,2-3,8-12H2,1H3 CH$LINK: CAS 3575-80-2 CH$LINK: INCHIKEY DKMFBWQBDIGMHM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018403.txt b/BAFG/MSBNK-BAFG-CSL23111018403.txt index 4b57ef2d035..b22b123951e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018403.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018403.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1CCN(CC1)CCCC(=O)C2=CC=C(C=C2)F CH$IUPAC: InChI=1S/C16H22FNO/c1-13-8-11-18(12-9-13)10-2-3-16(19)14-4-6-15(17)7-5-14/h4-7,13H,2-3,8-12H2,1H3 CH$LINK: CAS 3575-80-2 CH$LINK: INCHIKEY DKMFBWQBDIGMHM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018404.txt b/BAFG/MSBNK-BAFG-CSL23111018404.txt index bedc1526fdc..5a4ed15a76d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018404.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018404.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1CCN(CC1)CCCC(=O)C2=CC=C(C=C2)F CH$IUPAC: InChI=1S/C16H22FNO/c1-13-8-11-18(12-9-13)10-2-3-16(19)14-4-6-15(17)7-5-14/h4-7,13H,2-3,8-12H2,1H3 CH$LINK: CAS 3575-80-2 CH$LINK: INCHIKEY DKMFBWQBDIGMHM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018405.txt b/BAFG/MSBNK-BAFG-CSL23111018405.txt index beb9a54cdb1..f0ebcbd910b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018405.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018405.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(CON(C1=O)CC2=CC=CC=C2Cl)C CH$IUPAC: InChI=1S/C12H14ClNO2/c1-12(2)8-16-14(11(12)15)7-9-5-3-4-6-10(9)13/h3-6H,7-8H2,1-2H3 CH$LINK: CAS 81777-89-1 CH$LINK: INCHIKEY KIEDNEWSYUYDSN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018406.txt b/BAFG/MSBNK-BAFG-CSL23111018406.txt index 02b6959647a..ace2fa5cccb 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018406.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018406.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(CON(C1=O)CC2=CC=CC=C2Cl)C CH$IUPAC: InChI=1S/C12H14ClNO2/c1-12(2)8-16-14(11(12)15)7-9-5-3-4-6-10(9)13/h3-6H,7-8H2,1-2H3 CH$LINK: CAS 81777-89-1 CH$LINK: INCHIKEY KIEDNEWSYUYDSN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018407.txt b/BAFG/MSBNK-BAFG-CSL23111018407.txt index 14ee4bd2071..c42bf53da85 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018407.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018407.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(CON(C1=O)CC2=CC=CC=C2Cl)C CH$IUPAC: InChI=1S/C12H14ClNO2/c1-12(2)8-16-14(11(12)15)7-9-5-3-4-6-10(9)13/h3-6H,7-8H2,1-2H3 CH$LINK: CAS 81777-89-1 CH$LINK: INCHIKEY KIEDNEWSYUYDSN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018408.txt b/BAFG/MSBNK-BAFG-CSL23111018408.txt index 12da8e59055..72318ace77e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018408.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018408.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(CON(C1=O)CC2=CC=CC=C2Cl)C CH$IUPAC: InChI=1S/C12H14ClNO2/c1-12(2)8-16-14(11(12)15)7-9-5-3-4-6-10(9)13/h3-6H,7-8H2,1-2H3 CH$LINK: CAS 81777-89-1 CH$LINK: INCHIKEY KIEDNEWSYUYDSN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018409.txt b/BAFG/MSBNK-BAFG-CSL23111018409.txt index b7c3200eb82..cf34be13700 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018409.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018409.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(CON(C1=O)CC2=CC=CC=C2Cl)C CH$IUPAC: InChI=1S/C12H14ClNO2/c1-12(2)8-16-14(11(12)15)7-9-5-3-4-6-10(9)13/h3-6H,7-8H2,1-2H3 CH$LINK: CAS 81777-89-1 CH$LINK: INCHIKEY KIEDNEWSYUYDSN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018410.txt b/BAFG/MSBNK-BAFG-CSL23111018410.txt index 5bd1ee8ed70..1f904e1f7ec 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018410.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018410.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(CON(C1=O)CC2=CC=CC=C2Cl)C CH$IUPAC: InChI=1S/C12H14ClNO2/c1-12(2)8-16-14(11(12)15)7-9-5-3-4-6-10(9)13/h3-6H,7-8H2,1-2H3 CH$LINK: CAS 81777-89-1 CH$LINK: INCHIKEY KIEDNEWSYUYDSN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018411.txt b/BAFG/MSBNK-BAFG-CSL23111018411.txt index 081f1fe9c5c..ec4673dc00e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018411.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018411.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(CON(C1=O)CC2=CC=CC=C2Cl)C CH$IUPAC: InChI=1S/C12H14ClNO2/c1-12(2)8-16-14(11(12)15)7-9-5-3-4-6-10(9)13/h3-6H,7-8H2,1-2H3 CH$LINK: CAS 81777-89-1 CH$LINK: INCHIKEY KIEDNEWSYUYDSN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018412.txt b/BAFG/MSBNK-BAFG-CSL23111018412.txt index e52d02e4928..edaf08a5ffa 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018412.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018412.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(CON(C1=O)CC2=CC=CC=C2Cl)C CH$IUPAC: InChI=1S/C12H14ClNO2/c1-12(2)8-16-14(11(12)15)7-9-5-3-4-6-10(9)13/h3-6H,7-8H2,1-2H3 CH$LINK: CAS 81777-89-1 CH$LINK: INCHIKEY KIEDNEWSYUYDSN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018413.txt b/BAFG/MSBNK-BAFG-CSL23111018413.txt index af951bd4d50..03769894687 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018413.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018413.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(CON(C1=O)CC2=CC=CC=C2Cl)C CH$IUPAC: InChI=1S/C12H14ClNO2/c1-12(2)8-16-14(11(12)15)7-9-5-3-4-6-10(9)13/h3-6H,7-8H2,1-2H3 CH$LINK: CAS 81777-89-1 CH$LINK: INCHIKEY KIEDNEWSYUYDSN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018414.txt b/BAFG/MSBNK-BAFG-CSL23111018414.txt index 91fe51c0692..85bfca1f6ca 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018414.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018414.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(CON(C1=O)CC2=CC=CC=C2Cl)C CH$IUPAC: InChI=1S/C12H14ClNO2/c1-12(2)8-16-14(11(12)15)7-9-5-3-4-6-10(9)13/h3-6H,7-8H2,1-2H3 CH$LINK: CAS 81777-89-1 CH$LINK: INCHIKEY KIEDNEWSYUYDSN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018415.txt b/BAFG/MSBNK-BAFG-CSL23111018415.txt index d0b06514715..b0ca35ee3e8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018415.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018415.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(CON(C1=O)CC2=CC=CC=C2Cl)C CH$IUPAC: InChI=1S/C12H14ClNO2/c1-12(2)8-16-14(11(12)15)7-9-5-3-4-6-10(9)13/h3-6H,7-8H2,1-2H3 CH$LINK: CAS 81777-89-1 CH$LINK: INCHIKEY KIEDNEWSYUYDSN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018416.txt b/BAFG/MSBNK-BAFG-CSL23111018416.txt index 9128904ab6f..d6abbf7ac40 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018416.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018416.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(CON(C1=O)CC2=CC=CC=C2Cl)C CH$IUPAC: InChI=1S/C12H14ClNO2/c1-12(2)8-16-14(11(12)15)7-9-5-3-4-6-10(9)13/h3-6H,7-8H2,1-2H3 CH$LINK: CAS 81777-89-1 CH$LINK: INCHIKEY KIEDNEWSYUYDSN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018417.txt b/BAFG/MSBNK-BAFG-CSL23111018417.txt index 6a92566a387..83fcf11350f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018417.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018417.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(CON(C1=O)CC2=CC=CC=C2Cl)C CH$IUPAC: InChI=1S/C12H14ClNO2/c1-12(2)8-16-14(11(12)15)7-9-5-3-4-6-10(9)13/h3-6H,7-8H2,1-2H3 CH$LINK: CAS 81777-89-1 CH$LINK: INCHIKEY KIEDNEWSYUYDSN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018418.txt b/BAFG/MSBNK-BAFG-CSL23111018418.txt index 51956c99d09..5fa8c823fee 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018418.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018418.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(CON(C1=O)CC2=CC=CC=C2Cl)C CH$IUPAC: InChI=1S/C12H14ClNO2/c1-12(2)8-16-14(11(12)15)7-9-5-3-4-6-10(9)13/h3-6H,7-8H2,1-2H3 CH$LINK: CAS 81777-89-1 CH$LINK: INCHIKEY KIEDNEWSYUYDSN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018419.txt b/BAFG/MSBNK-BAFG-CSL23111018419.txt index 4422205064a..13ef65cb315 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018419.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018419.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(CON(C1=O)CC2=CC=CC=C2Cl)C CH$IUPAC: InChI=1S/C12H14ClNO2/c1-12(2)8-16-14(11(12)15)7-9-5-3-4-6-10(9)13/h3-6H,7-8H2,1-2H3 CH$LINK: CAS 81777-89-1 CH$LINK: INCHIKEY KIEDNEWSYUYDSN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018420.txt b/BAFG/MSBNK-BAFG-CSL23111018420.txt index 2a179ee2a37..0a3b4da61c0 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018420.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018420.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(CON(C1=O)CC2=CC=CC=C2Cl)C CH$IUPAC: InChI=1S/C12H14ClNO2/c1-12(2)8-16-14(11(12)15)7-9-5-3-4-6-10(9)13/h3-6H,7-8H2,1-2H3 CH$LINK: CAS 81777-89-1 CH$LINK: INCHIKEY KIEDNEWSYUYDSN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018421.txt b/BAFG/MSBNK-BAFG-CSL23111018421.txt index 87d4b1ad806..5752078684a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018421.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018421.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCC(C1=CC=CC=C1)(C2=CC=CC=C2)C(=O)OCCN(CC)CC CH$IUPAC: InChI=1S/C23H31NO2/c1-4-17-23(20-13-9-7-10-14-20,21-15-11-8-12-16-21)22(25)26-19-18-24(5-2)6-3/h7-16H,4-6,17-19H2,1-3H3 CH$LINK: CAS 302-33-0 CH$LINK: INCHIKEY SNTQPLDRUZOSDP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018422.txt b/BAFG/MSBNK-BAFG-CSL23111018422.txt index 5e6c6949157..7af0e9c8242 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018422.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018422.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCC(C1=CC=CC=C1)(C2=CC=CC=C2)C(=O)OCCN(CC)CC CH$IUPAC: InChI=1S/C23H31NO2/c1-4-17-23(20-13-9-7-10-14-20,21-15-11-8-12-16-21)22(25)26-19-18-24(5-2)6-3/h7-16H,4-6,17-19H2,1-3H3 CH$LINK: CAS 302-33-0 CH$LINK: INCHIKEY SNTQPLDRUZOSDP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018423.txt b/BAFG/MSBNK-BAFG-CSL23111018423.txt index ff261c7b356..71d8b40255d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018423.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018423.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCC(C1=CC=CC=C1)(C2=CC=CC=C2)C(=O)OCCN(CC)CC CH$IUPAC: InChI=1S/C23H31NO2/c1-4-17-23(20-13-9-7-10-14-20,21-15-11-8-12-16-21)22(25)26-19-18-24(5-2)6-3/h7-16H,4-6,17-19H2,1-3H3 CH$LINK: CAS 302-33-0 CH$LINK: INCHIKEY SNTQPLDRUZOSDP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018424.txt b/BAFG/MSBNK-BAFG-CSL23111018424.txt index dd8a04a3deb..28159e8e160 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018424.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018424.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCC(C1=CC=CC=C1)(C2=CC=CC=C2)C(=O)OCCN(CC)CC CH$IUPAC: InChI=1S/C23H31NO2/c1-4-17-23(20-13-9-7-10-14-20,21-15-11-8-12-16-21)22(25)26-19-18-24(5-2)6-3/h7-16H,4-6,17-19H2,1-3H3 CH$LINK: CAS 302-33-0 CH$LINK: INCHIKEY SNTQPLDRUZOSDP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018425.txt b/BAFG/MSBNK-BAFG-CSL23111018425.txt index f6588496b1a..3324ab94659 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018425.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018425.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCC(C1=CC=CC=C1)(C2=CC=CC=C2)C(=O)OCCN(CC)CC CH$IUPAC: InChI=1S/C23H31NO2/c1-4-17-23(20-13-9-7-10-14-20,21-15-11-8-12-16-21)22(25)26-19-18-24(5-2)6-3/h7-16H,4-6,17-19H2,1-3H3 CH$LINK: CAS 302-33-0 CH$LINK: INCHIKEY SNTQPLDRUZOSDP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018426.txt b/BAFG/MSBNK-BAFG-CSL23111018426.txt index 2ec548c7bd3..2c865668fe4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018426.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018426.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCC(C1=CC=CC=C1)(C2=CC=CC=C2)C(=O)OCCN(CC)CC CH$IUPAC: InChI=1S/C23H31NO2/c1-4-17-23(20-13-9-7-10-14-20,21-15-11-8-12-16-21)22(25)26-19-18-24(5-2)6-3/h7-16H,4-6,17-19H2,1-3H3 CH$LINK: CAS 302-33-0 CH$LINK: INCHIKEY SNTQPLDRUZOSDP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018427.txt b/BAFG/MSBNK-BAFG-CSL23111018427.txt index 2983a8497c0..bf80fe05a33 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018427.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018427.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCC(C1=CC=CC=C1)(C2=CC=CC=C2)C(=O)OCCN(CC)CC CH$IUPAC: InChI=1S/C23H31NO2/c1-4-17-23(20-13-9-7-10-14-20,21-15-11-8-12-16-21)22(25)26-19-18-24(5-2)6-3/h7-16H,4-6,17-19H2,1-3H3 CH$LINK: CAS 302-33-0 CH$LINK: INCHIKEY SNTQPLDRUZOSDP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018428.txt b/BAFG/MSBNK-BAFG-CSL23111018428.txt index 3017b4ddd6a..9706a8700ed 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018428.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018428.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCC(C1=CC=CC=C1)(C2=CC=CC=C2)C(=O)OCCN(CC)CC CH$IUPAC: InChI=1S/C23H31NO2/c1-4-17-23(20-13-9-7-10-14-20,21-15-11-8-12-16-21)22(25)26-19-18-24(5-2)6-3/h7-16H,4-6,17-19H2,1-3H3 CH$LINK: CAS 302-33-0 CH$LINK: INCHIKEY SNTQPLDRUZOSDP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018429.txt b/BAFG/MSBNK-BAFG-CSL23111018429.txt index 117d9ba2636..03fd40967a4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018429.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018429.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCC(C1=CC=CC=C1)(C2=CC=CC=C2)C(=O)OCCN(CC)CC CH$IUPAC: InChI=1S/C23H31NO2/c1-4-17-23(20-13-9-7-10-14-20,21-15-11-8-12-16-21)22(25)26-19-18-24(5-2)6-3/h7-16H,4-6,17-19H2,1-3H3 CH$LINK: CAS 302-33-0 CH$LINK: INCHIKEY SNTQPLDRUZOSDP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018430.txt b/BAFG/MSBNK-BAFG-CSL23111018430.txt index e2dafb0e199..5cf94f771d3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018430.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018430.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCC(C1=CC=CC=C1)(C2=CC=CC=C2)C(=O)OCCN(CC)CC CH$IUPAC: InChI=1S/C23H31NO2/c1-4-17-23(20-13-9-7-10-14-20,21-15-11-8-12-16-21)22(25)26-19-18-24(5-2)6-3/h7-16H,4-6,17-19H2,1-3H3 CH$LINK: CAS 302-33-0 CH$LINK: INCHIKEY SNTQPLDRUZOSDP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018431.txt b/BAFG/MSBNK-BAFG-CSL23111018431.txt index 578de3632a4..1fe502c4420 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018431.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018431.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCC(C1=CC=CC=C1)(C2=CC=CC=C2)C(=O)OCCN(CC)CC CH$IUPAC: InChI=1S/C23H31NO2/c1-4-17-23(20-13-9-7-10-14-20,21-15-11-8-12-16-21)22(25)26-19-18-24(5-2)6-3/h7-16H,4-6,17-19H2,1-3H3 CH$LINK: CAS 302-33-0 CH$LINK: INCHIKEY SNTQPLDRUZOSDP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018432.txt b/BAFG/MSBNK-BAFG-CSL23111018432.txt index 4ec7bc0e8e4..24e78804887 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018432.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018432.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCC(C1=CC=CC=C1)(C2=CC=CC=C2)C(=O)OCCN(CC)CC CH$IUPAC: InChI=1S/C23H31NO2/c1-4-17-23(20-13-9-7-10-14-20,21-15-11-8-12-16-21)22(25)26-19-18-24(5-2)6-3/h7-16H,4-6,17-19H2,1-3H3 CH$LINK: CAS 302-33-0 CH$LINK: INCHIKEY SNTQPLDRUZOSDP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018433.txt b/BAFG/MSBNK-BAFG-CSL23111018433.txt index fa6f341b495..c0b58582570 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018433.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018433.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCC(C1=CC=CC=C1)(C2=CC=CC=C2)C(=O)OCCN(CC)CC CH$IUPAC: InChI=1S/C23H31NO2/c1-4-17-23(20-13-9-7-10-14-20,21-15-11-8-12-16-21)22(25)26-19-18-24(5-2)6-3/h7-16H,4-6,17-19H2,1-3H3 CH$LINK: CAS 302-33-0 CH$LINK: INCHIKEY SNTQPLDRUZOSDP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018434.txt b/BAFG/MSBNK-BAFG-CSL23111018434.txt index ffe09d5efdf..4f2c152a06c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018434.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018434.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCC(C1=CC=CC=C1)(C2=CC=CC=C2)C(=O)OCCN(CC)CC CH$IUPAC: InChI=1S/C23H31NO2/c1-4-17-23(20-13-9-7-10-14-20,21-15-11-8-12-16-21)22(25)26-19-18-24(5-2)6-3/h7-16H,4-6,17-19H2,1-3H3 CH$LINK: CAS 302-33-0 CH$LINK: INCHIKEY SNTQPLDRUZOSDP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018435.txt b/BAFG/MSBNK-BAFG-CSL23111018435.txt index 804306c0cd8..5ad431dd57f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018435.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018435.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCC(C1=CC=CC=C1)(C2=CC=CC=C2)C(=O)OCCN(CC)CC CH$IUPAC: InChI=1S/C23H31NO2/c1-4-17-23(20-13-9-7-10-14-20,21-15-11-8-12-16-21)22(25)26-19-18-24(5-2)6-3/h7-16H,4-6,17-19H2,1-3H3 CH$LINK: CAS 302-33-0 CH$LINK: INCHIKEY SNTQPLDRUZOSDP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018436.txt b/BAFG/MSBNK-BAFG-CSL23111018436.txt index 47b59482899..c49c1a6f85f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018436.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018436.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCC(C1=CC=CC=C1)(C2=CC=CC=C2)C(=O)OCCN(CC)CC CH$IUPAC: InChI=1S/C23H31NO2/c1-4-17-23(20-13-9-7-10-14-20,21-15-11-8-12-16-21)22(25)26-19-18-24(5-2)6-3/h7-16H,4-6,17-19H2,1-3H3 CH$LINK: CAS 302-33-0 CH$LINK: INCHIKEY SNTQPLDRUZOSDP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018437.txt b/BAFG/MSBNK-BAFG-CSL23111018437.txt index 34e2b68cd0b..7d829796ad8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018437.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018437.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C2=CC=CC=C2 CH$IUPAC: InChI=1S/C21H27NO/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17H,5,16H2,1-4H3 CH$LINK: CAS 76-99-3 CH$LINK: INCHIKEY USSIQXCVUWKGNF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018438.txt b/BAFG/MSBNK-BAFG-CSL23111018438.txt index 429bd505fef..2f5da511b60 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018438.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018438.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C2=CC=CC=C2 CH$IUPAC: InChI=1S/C21H27NO/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17H,5,16H2,1-4H3 CH$LINK: CAS 76-99-3 CH$LINK: INCHIKEY USSIQXCVUWKGNF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018439.txt b/BAFG/MSBNK-BAFG-CSL23111018439.txt index ef4225d8da9..ea9cb08fc53 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018439.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018439.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C2=CC=CC=C2 CH$IUPAC: InChI=1S/C21H27NO/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17H,5,16H2,1-4H3 CH$LINK: CAS 76-99-3 CH$LINK: INCHIKEY USSIQXCVUWKGNF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018440.txt b/BAFG/MSBNK-BAFG-CSL23111018440.txt index 091db7964ab..a590718880d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018440.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018440.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C2=CC=CC=C2 CH$IUPAC: InChI=1S/C21H27NO/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17H,5,16H2,1-4H3 CH$LINK: CAS 76-99-3 CH$LINK: INCHIKEY USSIQXCVUWKGNF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018441.txt b/BAFG/MSBNK-BAFG-CSL23111018441.txt index e5802bcc1c2..c8717271064 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018441.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018441.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C2=CC=CC=C2 CH$IUPAC: InChI=1S/C21H27NO/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17H,5,16H2,1-4H3 CH$LINK: CAS 76-99-3 CH$LINK: INCHIKEY USSIQXCVUWKGNF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018442.txt b/BAFG/MSBNK-BAFG-CSL23111018442.txt index a5e3c7a7423..813d09e6752 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018442.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018442.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C2=CC=CC=C2 CH$IUPAC: InChI=1S/C21H27NO/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17H,5,16H2,1-4H3 CH$LINK: CAS 76-99-3 CH$LINK: INCHIKEY USSIQXCVUWKGNF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018443.txt b/BAFG/MSBNK-BAFG-CSL23111018443.txt index 2fca4661902..06672ec9f09 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018443.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018443.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C2=CC=CC=C2 CH$IUPAC: InChI=1S/C21H27NO/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17H,5,16H2,1-4H3 CH$LINK: CAS 76-99-3 CH$LINK: INCHIKEY USSIQXCVUWKGNF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018444.txt b/BAFG/MSBNK-BAFG-CSL23111018444.txt index 1329eef62f6..17333067ec8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018444.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018444.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C2=CC=CC=C2 CH$IUPAC: InChI=1S/C21H27NO/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17H,5,16H2,1-4H3 CH$LINK: CAS 76-99-3 CH$LINK: INCHIKEY USSIQXCVUWKGNF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018445.txt b/BAFG/MSBNK-BAFG-CSL23111018445.txt index a9dad0c5fc2..f4c9e35beff 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018445.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018445.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C2=CC=CC=C2 CH$IUPAC: InChI=1S/C21H27NO/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17H,5,16H2,1-4H3 CH$LINK: CAS 76-99-3 CH$LINK: INCHIKEY USSIQXCVUWKGNF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018446.txt b/BAFG/MSBNK-BAFG-CSL23111018446.txt index 823c38f4da2..bd0f4250dc0 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018446.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018446.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C2=CC=CC=C2 CH$IUPAC: InChI=1S/C21H27NO/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17H,5,16H2,1-4H3 CH$LINK: CAS 76-99-3 CH$LINK: INCHIKEY USSIQXCVUWKGNF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018447.txt b/BAFG/MSBNK-BAFG-CSL23111018447.txt index 76c1af9d1a1..53fb3bc63e2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018447.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018447.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C2=CC=CC=C2 CH$IUPAC: InChI=1S/C21H27NO/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17H,5,16H2,1-4H3 CH$LINK: CAS 76-99-3 CH$LINK: INCHIKEY USSIQXCVUWKGNF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018448.txt b/BAFG/MSBNK-BAFG-CSL23111018448.txt index a5b8cea14f4..32441c1f0a0 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018448.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018448.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C2=CC=CC=C2 CH$IUPAC: InChI=1S/C21H27NO/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17H,5,16H2,1-4H3 CH$LINK: CAS 76-99-3 CH$LINK: INCHIKEY USSIQXCVUWKGNF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018449.txt b/BAFG/MSBNK-BAFG-CSL23111018449.txt index 21f3fc4d218..17d2a204392 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018449.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018449.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C2=CC=CC=C2 CH$IUPAC: InChI=1S/C21H27NO/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17H,5,16H2,1-4H3 CH$LINK: CAS 76-99-3 CH$LINK: INCHIKEY USSIQXCVUWKGNF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018450.txt b/BAFG/MSBNK-BAFG-CSL23111018450.txt index 99935409a4b..b348a0a7a27 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018450.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018450.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C2=CC=CC=C2 CH$IUPAC: InChI=1S/C21H27NO/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17H,5,16H2,1-4H3 CH$LINK: CAS 76-99-3 CH$LINK: INCHIKEY USSIQXCVUWKGNF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018451.txt b/BAFG/MSBNK-BAFG-CSL23111018451.txt index 17daa7ab426..1949066f541 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018451.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018451.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C2=CC=CC=C2 CH$IUPAC: InChI=1S/C21H27NO/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17H,5,16H2,1-4H3 CH$LINK: CAS 76-99-3 CH$LINK: INCHIKEY USSIQXCVUWKGNF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018452.txt b/BAFG/MSBNK-BAFG-CSL23111018452.txt index 428e19f49e9..127c91995bc 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018452.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018452.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C2=CC=CC=C2 CH$IUPAC: InChI=1S/C21H27NO/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17H,5,16H2,1-4H3 CH$LINK: CAS 76-99-3 CH$LINK: INCHIKEY USSIQXCVUWKGNF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018453.txt b/BAFG/MSBNK-BAFG-CSL23111018453.txt index a9a1cd76a2d..a95f7cfc5ff 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018453.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018453.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NCC(COC1=CC=C(C=C1)COCCOC(C)C)O CH$IUPAC: InChI=1S/C18H31NO4/c1-14(2)19-11-17(20)13-23-18-7-5-16(6-8-18)12-21-9-10-22-15(3)4/h5-8,14-15,17,19-20H,9-13H2,1-4H3 CH$LINK: CAS 66722-44-9 CH$LINK: INCHIKEY VHYCDWMUTMEGQY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002542; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzylethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018454.txt b/BAFG/MSBNK-BAFG-CSL23111018454.txt index f6972477e91..a332efbf4bd 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018454.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018454.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NCC(COC1=CC=C(C=C1)COCCOC(C)C)O CH$IUPAC: InChI=1S/C18H31NO4/c1-14(2)19-11-17(20)13-23-18-7-5-16(6-8-18)12-21-9-10-22-15(3)4/h5-8,14-15,17,19-20H,9-13H2,1-4H3 CH$LINK: CAS 66722-44-9 CH$LINK: INCHIKEY VHYCDWMUTMEGQY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002542; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzylethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018455.txt b/BAFG/MSBNK-BAFG-CSL23111018455.txt index 4b075247655..47ca25b86e6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018455.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018455.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NCC(COC1=CC=C(C=C1)COCCOC(C)C)O CH$IUPAC: InChI=1S/C18H31NO4/c1-14(2)19-11-17(20)13-23-18-7-5-16(6-8-18)12-21-9-10-22-15(3)4/h5-8,14-15,17,19-20H,9-13H2,1-4H3 CH$LINK: CAS 66722-44-9 CH$LINK: INCHIKEY VHYCDWMUTMEGQY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002542; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzylethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018456.txt b/BAFG/MSBNK-BAFG-CSL23111018456.txt index 1a2f077bd5d..4aa58ddb9a0 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018456.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018456.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NCC(COC1=CC=C(C=C1)COCCOC(C)C)O CH$IUPAC: InChI=1S/C18H31NO4/c1-14(2)19-11-17(20)13-23-18-7-5-16(6-8-18)12-21-9-10-22-15(3)4/h5-8,14-15,17,19-20H,9-13H2,1-4H3 CH$LINK: CAS 66722-44-9 CH$LINK: INCHIKEY VHYCDWMUTMEGQY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002542; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzylethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018457.txt b/BAFG/MSBNK-BAFG-CSL23111018457.txt index a40d2a06c6a..3a26792aaf7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018457.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018457.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NCC(COC1=CC=C(C=C1)COCCOC(C)C)O CH$IUPAC: InChI=1S/C18H31NO4/c1-14(2)19-11-17(20)13-23-18-7-5-16(6-8-18)12-21-9-10-22-15(3)4/h5-8,14-15,17,19-20H,9-13H2,1-4H3 CH$LINK: CAS 66722-44-9 CH$LINK: INCHIKEY VHYCDWMUTMEGQY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002542; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzylethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018458.txt b/BAFG/MSBNK-BAFG-CSL23111018458.txt index 5879ab37f8f..5a3d2bddfc0 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018458.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018458.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NCC(COC1=CC=C(C=C1)COCCOC(C)C)O CH$IUPAC: InChI=1S/C18H31NO4/c1-14(2)19-11-17(20)13-23-18-7-5-16(6-8-18)12-21-9-10-22-15(3)4/h5-8,14-15,17,19-20H,9-13H2,1-4H3 CH$LINK: CAS 66722-44-9 CH$LINK: INCHIKEY VHYCDWMUTMEGQY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002542; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzylethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018459.txt b/BAFG/MSBNK-BAFG-CSL23111018459.txt index dddcad8ca53..050d914f6e9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018459.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018459.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NCC(COC1=CC=C(C=C1)COCCOC(C)C)O CH$IUPAC: InChI=1S/C18H31NO4/c1-14(2)19-11-17(20)13-23-18-7-5-16(6-8-18)12-21-9-10-22-15(3)4/h5-8,14-15,17,19-20H,9-13H2,1-4H3 CH$LINK: CAS 66722-44-9 CH$LINK: INCHIKEY VHYCDWMUTMEGQY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002542; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzylethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018460.txt b/BAFG/MSBNK-BAFG-CSL23111018460.txt index 9570a8c79cb..1ebe632990c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018460.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018460.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NCC(COC1=CC=C(C=C1)COCCOC(C)C)O CH$IUPAC: InChI=1S/C18H31NO4/c1-14(2)19-11-17(20)13-23-18-7-5-16(6-8-18)12-21-9-10-22-15(3)4/h5-8,14-15,17,19-20H,9-13H2,1-4H3 CH$LINK: CAS 66722-44-9 CH$LINK: INCHIKEY VHYCDWMUTMEGQY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002542; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzylethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018461.txt b/BAFG/MSBNK-BAFG-CSL23111018461.txt index 541260695b7..2a8ed0f9c78 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018461.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018461.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NCC(COC1=CC=C(C=C1)COCCOC(C)C)O CH$IUPAC: InChI=1S/C18H31NO4/c1-14(2)19-11-17(20)13-23-18-7-5-16(6-8-18)12-21-9-10-22-15(3)4/h5-8,14-15,17,19-20H,9-13H2,1-4H3 CH$LINK: CAS 66722-44-9 CH$LINK: INCHIKEY VHYCDWMUTMEGQY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002542; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzylethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018462.txt b/BAFG/MSBNK-BAFG-CSL23111018462.txt index 6cec4349a84..767a0621672 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018462.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018462.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NCC(COC1=CC=C(C=C1)COCCOC(C)C)O CH$IUPAC: InChI=1S/C18H31NO4/c1-14(2)19-11-17(20)13-23-18-7-5-16(6-8-18)12-21-9-10-22-15(3)4/h5-8,14-15,17,19-20H,9-13H2,1-4H3 CH$LINK: CAS 66722-44-9 CH$LINK: INCHIKEY VHYCDWMUTMEGQY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002542; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzylethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018463.txt b/BAFG/MSBNK-BAFG-CSL23111018463.txt index ccb3c3e43a3..0ae14a58623 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018463.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018463.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NCC(COC1=CC=C(C=C1)COCCOC(C)C)O CH$IUPAC: InChI=1S/C18H31NO4/c1-14(2)19-11-17(20)13-23-18-7-5-16(6-8-18)12-21-9-10-22-15(3)4/h5-8,14-15,17,19-20H,9-13H2,1-4H3 CH$LINK: CAS 66722-44-9 CH$LINK: INCHIKEY VHYCDWMUTMEGQY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002542; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzylethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018464.txt b/BAFG/MSBNK-BAFG-CSL23111018464.txt index 49f6c63d4d4..8d519e3467a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018464.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018464.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NCC(COC1=CC=C(C=C1)COCCOC(C)C)O CH$IUPAC: InChI=1S/C18H31NO4/c1-14(2)19-11-17(20)13-23-18-7-5-16(6-8-18)12-21-9-10-22-15(3)4/h5-8,14-15,17,19-20H,9-13H2,1-4H3 CH$LINK: CAS 66722-44-9 CH$LINK: INCHIKEY VHYCDWMUTMEGQY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002542; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzylethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018465.txt b/BAFG/MSBNK-BAFG-CSL23111018465.txt index e6f91872946..cc0f0719125 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018465.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018465.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NCC(COC1=CC=C(C=C1)COCCOC(C)C)O CH$IUPAC: InChI=1S/C18H31NO4/c1-14(2)19-11-17(20)13-23-18-7-5-16(6-8-18)12-21-9-10-22-15(3)4/h5-8,14-15,17,19-20H,9-13H2,1-4H3 CH$LINK: CAS 66722-44-9 CH$LINK: INCHIKEY VHYCDWMUTMEGQY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002542; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzylethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018466.txt b/BAFG/MSBNK-BAFG-CSL23111018466.txt index 93aa14fd392..c6dbaafd955 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018466.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018466.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NCC(COC1=CC=C(C=C1)COCCOC(C)C)O CH$IUPAC: InChI=1S/C18H31NO4/c1-14(2)19-11-17(20)13-23-18-7-5-16(6-8-18)12-21-9-10-22-15(3)4/h5-8,14-15,17,19-20H,9-13H2,1-4H3 CH$LINK: CAS 66722-44-9 CH$LINK: INCHIKEY VHYCDWMUTMEGQY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002542; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzylethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018467.txt b/BAFG/MSBNK-BAFG-CSL23111018467.txt index 2f4622d79d2..643c3ab5788 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018467.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018467.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NCC(COC1=CC=C(C=C1)COCCOC(C)C)O CH$IUPAC: InChI=1S/C18H31NO4/c1-14(2)19-11-17(20)13-23-18-7-5-16(6-8-18)12-21-9-10-22-15(3)4/h5-8,14-15,17,19-20H,9-13H2,1-4H3 CH$LINK: CAS 66722-44-9 CH$LINK: INCHIKEY VHYCDWMUTMEGQY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002542; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzylethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018468.txt b/BAFG/MSBNK-BAFG-CSL23111018468.txt index af306c41835..11f810e7b34 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018468.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018468.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NCC(COC1=CC=C(C=C1)COCCOC(C)C)O CH$IUPAC: InChI=1S/C18H31NO4/c1-14(2)19-11-17(20)13-23-18-7-5-16(6-8-18)12-21-9-10-22-15(3)4/h5-8,14-15,17,19-20H,9-13H2,1-4H3 CH$LINK: CAS 66722-44-9 CH$LINK: INCHIKEY VHYCDWMUTMEGQY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002542; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzylethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018469.txt b/BAFG/MSBNK-BAFG-CSL23111018469.txt index 3bb55fda586..e173e290391 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018469.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018469.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=CC=C1OC2=C3C(=CC(=CC3=NC=C2)Cl)Cl)F CH$IUPAC: InChI=1S/C15H8Cl2FNO/c16-9-7-12(17)15-13(8-9)19-6-5-14(15)20-11-3-1-10(18)2-4-11/h1-8H CH$LINK: CAS 124495-18-7 CH$LINK: INCHIKEY WRPIRSINYZBGPK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000254; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018470.txt b/BAFG/MSBNK-BAFG-CSL23111018470.txt index 21d17a2715f..9d6917418ae 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018470.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018470.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=CC=C1OC2=C3C(=CC(=CC3=NC=C2)Cl)Cl)F CH$IUPAC: InChI=1S/C15H8Cl2FNO/c16-9-7-12(17)15-13(8-9)19-6-5-14(15)20-11-3-1-10(18)2-4-11/h1-8H CH$LINK: CAS 124495-18-7 CH$LINK: INCHIKEY WRPIRSINYZBGPK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000254; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018471.txt b/BAFG/MSBNK-BAFG-CSL23111018471.txt index 0c424138f1e..5a9051c738a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018471.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018471.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=CC=C1OC2=C3C(=CC(=CC3=NC=C2)Cl)Cl)F CH$IUPAC: InChI=1S/C15H8Cl2FNO/c16-9-7-12(17)15-13(8-9)19-6-5-14(15)20-11-3-1-10(18)2-4-11/h1-8H CH$LINK: CAS 124495-18-7 CH$LINK: INCHIKEY WRPIRSINYZBGPK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000254; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018472.txt b/BAFG/MSBNK-BAFG-CSL23111018472.txt index d52dc95fab0..c39d7699d94 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018472.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018472.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=CC=C1OC2=C3C(=CC(=CC3=NC=C2)Cl)Cl)F CH$IUPAC: InChI=1S/C15H8Cl2FNO/c16-9-7-12(17)15-13(8-9)19-6-5-14(15)20-11-3-1-10(18)2-4-11/h1-8H CH$LINK: CAS 124495-18-7 CH$LINK: INCHIKEY WRPIRSINYZBGPK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000254; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018473.txt b/BAFG/MSBNK-BAFG-CSL23111018473.txt index 77e31c1842a..9b9a1af250c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018473.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018473.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=CC=C1OC2=C3C(=CC(=CC3=NC=C2)Cl)Cl)F CH$IUPAC: InChI=1S/C15H8Cl2FNO/c16-9-7-12(17)15-13(8-9)19-6-5-14(15)20-11-3-1-10(18)2-4-11/h1-8H CH$LINK: CAS 124495-18-7 CH$LINK: INCHIKEY WRPIRSINYZBGPK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000254; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018474.txt b/BAFG/MSBNK-BAFG-CSL23111018474.txt index c0fccadb22b..dc751687ae0 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018474.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018474.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=CC=C1OC2=C3C(=CC(=CC3=NC=C2)Cl)Cl)F CH$IUPAC: InChI=1S/C15H8Cl2FNO/c16-9-7-12(17)15-13(8-9)19-6-5-14(15)20-11-3-1-10(18)2-4-11/h1-8H CH$LINK: CAS 124495-18-7 CH$LINK: INCHIKEY WRPIRSINYZBGPK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000254; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018475.txt b/BAFG/MSBNK-BAFG-CSL23111018475.txt index f589a0452f7..5cc632d854d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018475.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018475.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=CC=C1OC2=C3C(=CC(=CC3=NC=C2)Cl)Cl)F CH$IUPAC: InChI=1S/C15H8Cl2FNO/c16-9-7-12(17)15-13(8-9)19-6-5-14(15)20-11-3-1-10(18)2-4-11/h1-8H CH$LINK: CAS 124495-18-7 CH$LINK: INCHIKEY WRPIRSINYZBGPK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000254; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018476.txt b/BAFG/MSBNK-BAFG-CSL23111018476.txt index 182be9ee4ee..fb043efae0d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018476.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018476.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=CC=C1OC2=C3C(=CC(=CC3=NC=C2)Cl)Cl)F CH$IUPAC: InChI=1S/C15H8Cl2FNO/c16-9-7-12(17)15-13(8-9)19-6-5-14(15)20-11-3-1-10(18)2-4-11/h1-8H CH$LINK: CAS 124495-18-7 CH$LINK: INCHIKEY WRPIRSINYZBGPK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000254; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018477.txt b/BAFG/MSBNK-BAFG-CSL23111018477.txt index a3056a731c6..b2bf259f0d4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018477.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018477.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=CC=C1OC2=C3C(=CC(=CC3=NC=C2)Cl)Cl)F CH$IUPAC: InChI=1S/C15H8Cl2FNO/c16-9-7-12(17)15-13(8-9)19-6-5-14(15)20-11-3-1-10(18)2-4-11/h1-8H CH$LINK: CAS 124495-18-7 CH$LINK: INCHIKEY WRPIRSINYZBGPK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000254; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018478.txt b/BAFG/MSBNK-BAFG-CSL23111018478.txt index 5c69f01c9a4..bf22d89f954 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018478.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018478.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=CC=C1OC2=C3C(=CC(=CC3=NC=C2)Cl)Cl)F CH$IUPAC: InChI=1S/C15H8Cl2FNO/c16-9-7-12(17)15-13(8-9)19-6-5-14(15)20-11-3-1-10(18)2-4-11/h1-8H CH$LINK: CAS 124495-18-7 CH$LINK: INCHIKEY WRPIRSINYZBGPK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000254; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018479.txt b/BAFG/MSBNK-BAFG-CSL23111018479.txt index 3e88874162e..f1a6dcd55ec 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018479.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018479.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=CC=C1OC2=C3C(=CC(=CC3=NC=C2)Cl)Cl)F CH$IUPAC: InChI=1S/C15H8Cl2FNO/c16-9-7-12(17)15-13(8-9)19-6-5-14(15)20-11-3-1-10(18)2-4-11/h1-8H CH$LINK: CAS 124495-18-7 CH$LINK: INCHIKEY WRPIRSINYZBGPK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000254; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018480.txt b/BAFG/MSBNK-BAFG-CSL23111018480.txt index e7baf33f4a4..49d4867b82d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018480.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018480.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=CC=C1OC2=C3C(=CC(=CC3=NC=C2)Cl)Cl)F CH$IUPAC: InChI=1S/C15H8Cl2FNO/c16-9-7-12(17)15-13(8-9)19-6-5-14(15)20-11-3-1-10(18)2-4-11/h1-8H CH$LINK: CAS 124495-18-7 CH$LINK: INCHIKEY WRPIRSINYZBGPK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000254; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018481.txt b/BAFG/MSBNK-BAFG-CSL23111018481.txt index a57f2f4f725..0df2f055526 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018481.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018481.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=CC=C1OC2=C3C(=CC(=CC3=NC=C2)Cl)Cl)F CH$IUPAC: InChI=1S/C15H8Cl2FNO/c16-9-7-12(17)15-13(8-9)19-6-5-14(15)20-11-3-1-10(18)2-4-11/h1-8H CH$LINK: CAS 124495-18-7 CH$LINK: INCHIKEY WRPIRSINYZBGPK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000254; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018482.txt b/BAFG/MSBNK-BAFG-CSL23111018482.txt index 29f4a299b42..9d7327af9c2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018482.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018482.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=CC=C1OC2=C3C(=CC(=CC3=NC=C2)Cl)Cl)F CH$IUPAC: InChI=1S/C15H8Cl2FNO/c16-9-7-12(17)15-13(8-9)19-6-5-14(15)20-11-3-1-10(18)2-4-11/h1-8H CH$LINK: CAS 124495-18-7 CH$LINK: INCHIKEY WRPIRSINYZBGPK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000254; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018483.txt b/BAFG/MSBNK-BAFG-CSL23111018483.txt index 314b929ad94..137b02ade2a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018483.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018483.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=CC=C1OC2=C3C(=CC(=CC3=NC=C2)Cl)Cl)F CH$IUPAC: InChI=1S/C15H8Cl2FNO/c16-9-7-12(17)15-13(8-9)19-6-5-14(15)20-11-3-1-10(18)2-4-11/h1-8H CH$LINK: CAS 124495-18-7 CH$LINK: INCHIKEY WRPIRSINYZBGPK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000254; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018484.txt b/BAFG/MSBNK-BAFG-CSL23111018484.txt index b5ad012c1a9..2ae42dfb32a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018484.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018484.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=CC=C1OC2=C3C(=CC(=CC3=NC=C2)Cl)Cl)F CH$IUPAC: InChI=1S/C15H8Cl2FNO/c16-9-7-12(17)15-13(8-9)19-6-5-14(15)20-11-3-1-10(18)2-4-11/h1-8H CH$LINK: CAS 124495-18-7 CH$LINK: INCHIKEY WRPIRSINYZBGPK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000254; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018485.txt b/BAFG/MSBNK-BAFG-CSL23111018485.txt index 36db06f87fe..99f8203f53b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018485.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018485.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CN(CCN1CCCN2C(=O)N3C=CC=CC3=N2)C4=CC(=CC=C4)Cl CH$IUPAC: InChI=1S/C19H22ClN5O/c20-16-5-3-6-17(15-16)23-13-11-22(12-14-23)8-4-10-25-19(26)24-9-2-1-7-18(24)21-25/h1-3,5-7,9,15H,4,8,10-14H2 CH$LINK: CAS 19794-93-5 CH$LINK: INCHIKEY PHLBKPHSAVXXEF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000189; Organic compounds; Organoheterocyclic compounds; Diazinanes; Piperazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018486.txt b/BAFG/MSBNK-BAFG-CSL23111018486.txt index 28f59753b0a..c282367649f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018486.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018486.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CN(CCN1CCCN2C(=O)N3C=CC=CC3=N2)C4=CC(=CC=C4)Cl CH$IUPAC: InChI=1S/C19H22ClN5O/c20-16-5-3-6-17(15-16)23-13-11-22(12-14-23)8-4-10-25-19(26)24-9-2-1-7-18(24)21-25/h1-3,5-7,9,15H,4,8,10-14H2 CH$LINK: CAS 19794-93-5 CH$LINK: INCHIKEY PHLBKPHSAVXXEF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000189; Organic compounds; Organoheterocyclic compounds; Diazinanes; Piperazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018487.txt b/BAFG/MSBNK-BAFG-CSL23111018487.txt index 22e977548d1..6c863e7d732 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018487.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018487.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CN(CCN1CCCN2C(=O)N3C=CC=CC3=N2)C4=CC(=CC=C4)Cl CH$IUPAC: InChI=1S/C19H22ClN5O/c20-16-5-3-6-17(15-16)23-13-11-22(12-14-23)8-4-10-25-19(26)24-9-2-1-7-18(24)21-25/h1-3,5-7,9,15H,4,8,10-14H2 CH$LINK: CAS 19794-93-5 CH$LINK: INCHIKEY PHLBKPHSAVXXEF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000189; Organic compounds; Organoheterocyclic compounds; Diazinanes; Piperazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018488.txt b/BAFG/MSBNK-BAFG-CSL23111018488.txt index f9f292a2d67..9f23bf01334 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018488.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018488.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CN(CCN1CCCN2C(=O)N3C=CC=CC3=N2)C4=CC(=CC=C4)Cl CH$IUPAC: InChI=1S/C19H22ClN5O/c20-16-5-3-6-17(15-16)23-13-11-22(12-14-23)8-4-10-25-19(26)24-9-2-1-7-18(24)21-25/h1-3,5-7,9,15H,4,8,10-14H2 CH$LINK: CAS 19794-93-5 CH$LINK: INCHIKEY PHLBKPHSAVXXEF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000189; Organic compounds; Organoheterocyclic compounds; Diazinanes; Piperazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018489.txt b/BAFG/MSBNK-BAFG-CSL23111018489.txt index 76c8f79615f..855944fe488 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018489.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018489.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CN(CCN1CCCN2C(=O)N3C=CC=CC3=N2)C4=CC(=CC=C4)Cl CH$IUPAC: InChI=1S/C19H22ClN5O/c20-16-5-3-6-17(15-16)23-13-11-22(12-14-23)8-4-10-25-19(26)24-9-2-1-7-18(24)21-25/h1-3,5-7,9,15H,4,8,10-14H2 CH$LINK: CAS 19794-93-5 CH$LINK: INCHIKEY PHLBKPHSAVXXEF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000189; Organic compounds; Organoheterocyclic compounds; Diazinanes; Piperazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018490.txt b/BAFG/MSBNK-BAFG-CSL23111018490.txt index 1e3dd3dad4e..dab48654ca7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018490.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018490.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CN(CCN1CCCN2C(=O)N3C=CC=CC3=N2)C4=CC(=CC=C4)Cl CH$IUPAC: InChI=1S/C19H22ClN5O/c20-16-5-3-6-17(15-16)23-13-11-22(12-14-23)8-4-10-25-19(26)24-9-2-1-7-18(24)21-25/h1-3,5-7,9,15H,4,8,10-14H2 CH$LINK: CAS 19794-93-5 CH$LINK: INCHIKEY PHLBKPHSAVXXEF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000189; Organic compounds; Organoheterocyclic compounds; Diazinanes; Piperazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018491.txt b/BAFG/MSBNK-BAFG-CSL23111018491.txt index 7e524d6b528..46af6705535 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018491.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018491.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CN(CCN1CCCN2C(=O)N3C=CC=CC3=N2)C4=CC(=CC=C4)Cl CH$IUPAC: InChI=1S/C19H22ClN5O/c20-16-5-3-6-17(15-16)23-13-11-22(12-14-23)8-4-10-25-19(26)24-9-2-1-7-18(24)21-25/h1-3,5-7,9,15H,4,8,10-14H2 CH$LINK: CAS 19794-93-5 CH$LINK: INCHIKEY PHLBKPHSAVXXEF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000189; Organic compounds; Organoheterocyclic compounds; Diazinanes; Piperazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018492.txt b/BAFG/MSBNK-BAFG-CSL23111018492.txt index 3f45b8f0ea5..e6b396d194c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018492.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018492.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CN(CCN1CCCN2C(=O)N3C=CC=CC3=N2)C4=CC(=CC=C4)Cl CH$IUPAC: InChI=1S/C19H22ClN5O/c20-16-5-3-6-17(15-16)23-13-11-22(12-14-23)8-4-10-25-19(26)24-9-2-1-7-18(24)21-25/h1-3,5-7,9,15H,4,8,10-14H2 CH$LINK: CAS 19794-93-5 CH$LINK: INCHIKEY PHLBKPHSAVXXEF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000189; Organic compounds; Organoheterocyclic compounds; Diazinanes; Piperazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018493.txt b/BAFG/MSBNK-BAFG-CSL23111018493.txt index ee56683a8df..720c4b3fe46 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018493.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018493.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CN(CCN1CCCN2C(=O)N3C=CC=CC3=N2)C4=CC(=CC=C4)Cl CH$IUPAC: InChI=1S/C19H22ClN5O/c20-16-5-3-6-17(15-16)23-13-11-22(12-14-23)8-4-10-25-19(26)24-9-2-1-7-18(24)21-25/h1-3,5-7,9,15H,4,8,10-14H2 CH$LINK: CAS 19794-93-5 CH$LINK: INCHIKEY PHLBKPHSAVXXEF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000189; Organic compounds; Organoheterocyclic compounds; Diazinanes; Piperazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018494.txt b/BAFG/MSBNK-BAFG-CSL23111018494.txt index 5236755df41..a17ae70f422 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018494.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018494.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CN(CCN1CCCN2C(=O)N3C=CC=CC3=N2)C4=CC(=CC=C4)Cl CH$IUPAC: InChI=1S/C19H22ClN5O/c20-16-5-3-6-17(15-16)23-13-11-22(12-14-23)8-4-10-25-19(26)24-9-2-1-7-18(24)21-25/h1-3,5-7,9,15H,4,8,10-14H2 CH$LINK: CAS 19794-93-5 CH$LINK: INCHIKEY PHLBKPHSAVXXEF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000189; Organic compounds; Organoheterocyclic compounds; Diazinanes; Piperazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018495.txt b/BAFG/MSBNK-BAFG-CSL23111018495.txt index f6dc15421a8..954be02f286 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018495.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018495.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CN(CCN1CCCN2C(=O)N3C=CC=CC3=N2)C4=CC(=CC=C4)Cl CH$IUPAC: InChI=1S/C19H22ClN5O/c20-16-5-3-6-17(15-16)23-13-11-22(12-14-23)8-4-10-25-19(26)24-9-2-1-7-18(24)21-25/h1-3,5-7,9,15H,4,8,10-14H2 CH$LINK: CAS 19794-93-5 CH$LINK: INCHIKEY PHLBKPHSAVXXEF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000189; Organic compounds; Organoheterocyclic compounds; Diazinanes; Piperazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018496.txt b/BAFG/MSBNK-BAFG-CSL23111018496.txt index 7cb98833e61..7bdc2f300b5 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018496.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018496.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CN(CCN1CCCN2C(=O)N3C=CC=CC3=N2)C4=CC(=CC=C4)Cl CH$IUPAC: InChI=1S/C19H22ClN5O/c20-16-5-3-6-17(15-16)23-13-11-22(12-14-23)8-4-10-25-19(26)24-9-2-1-7-18(24)21-25/h1-3,5-7,9,15H,4,8,10-14H2 CH$LINK: CAS 19794-93-5 CH$LINK: INCHIKEY PHLBKPHSAVXXEF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000189; Organic compounds; Organoheterocyclic compounds; Diazinanes; Piperazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018497.txt b/BAFG/MSBNK-BAFG-CSL23111018497.txt index f75cf499b65..a4e1ae0597a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018497.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018497.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CN(CCN1CCCN2C(=O)N3C=CC=CC3=N2)C4=CC(=CC=C4)Cl CH$IUPAC: InChI=1S/C19H22ClN5O/c20-16-5-3-6-17(15-16)23-13-11-22(12-14-23)8-4-10-25-19(26)24-9-2-1-7-18(24)21-25/h1-3,5-7,9,15H,4,8,10-14H2 CH$LINK: CAS 19794-93-5 CH$LINK: INCHIKEY PHLBKPHSAVXXEF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000189; Organic compounds; Organoheterocyclic compounds; Diazinanes; Piperazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018498.txt b/BAFG/MSBNK-BAFG-CSL23111018498.txt index 66e5643e90a..d524b7b86cc 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018498.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018498.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CN(CCN1CCCN2C(=O)N3C=CC=CC3=N2)C4=CC(=CC=C4)Cl CH$IUPAC: InChI=1S/C19H22ClN5O/c20-16-5-3-6-17(15-16)23-13-11-22(12-14-23)8-4-10-25-19(26)24-9-2-1-7-18(24)21-25/h1-3,5-7,9,15H,4,8,10-14H2 CH$LINK: CAS 19794-93-5 CH$LINK: INCHIKEY PHLBKPHSAVXXEF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000189; Organic compounds; Organoheterocyclic compounds; Diazinanes; Piperazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018499.txt b/BAFG/MSBNK-BAFG-CSL23111018499.txt index 31dcaf214c4..e82f7fc1157 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018499.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018499.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CN(CCN1CCCN2C(=O)N3C=CC=CC3=N2)C4=CC(=CC=C4)Cl CH$IUPAC: InChI=1S/C19H22ClN5O/c20-16-5-3-6-17(15-16)23-13-11-22(12-14-23)8-4-10-25-19(26)24-9-2-1-7-18(24)21-25/h1-3,5-7,9,15H,4,8,10-14H2 CH$LINK: CAS 19794-93-5 CH$LINK: INCHIKEY PHLBKPHSAVXXEF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000189; Organic compounds; Organoheterocyclic compounds; Diazinanes; Piperazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018500.txt b/BAFG/MSBNK-BAFG-CSL23111018500.txt index 211c31772d9..b8484c0117e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018500.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018500.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CN(CCN1CCCN2C(=O)N3C=CC=CC3=N2)C4=CC(=CC=C4)Cl CH$IUPAC: InChI=1S/C19H22ClN5O/c20-16-5-3-6-17(15-16)23-13-11-22(12-14-23)8-4-10-25-19(26)24-9-2-1-7-18(24)21-25/h1-3,5-7,9,15H,4,8,10-14H2 CH$LINK: CAS 19794-93-5 CH$LINK: INCHIKEY PHLBKPHSAVXXEF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000189; Organic compounds; Organoheterocyclic compounds; Diazinanes; Piperazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018501.txt b/BAFG/MSBNK-BAFG-CSL23111018501.txt index 2e4245d2b23..707426e01b0 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018501.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018501.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CCC(CC1)(C2=CC=CC=C2)N3CCCCC3 CH$IUPAC: InChI=1S/C17H25N/c1-4-10-16(11-5-1)17(12-6-2-7-13-17)18-14-8-3-9-15-18/h1,4-5,10-11H,2-3,6-9,12-15H2 CH$LINK: CAS 77-10-1 CH$LINK: INCHIKEY JTJMJGYZQZDUJJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018502.txt b/BAFG/MSBNK-BAFG-CSL23111018502.txt index 034967ed880..ef084d7d2cf 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018502.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018502.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CCC(CC1)(C2=CC=CC=C2)N3CCCCC3 CH$IUPAC: InChI=1S/C17H25N/c1-4-10-16(11-5-1)17(12-6-2-7-13-17)18-14-8-3-9-15-18/h1,4-5,10-11H,2-3,6-9,12-15H2 CH$LINK: CAS 77-10-1 CH$LINK: INCHIKEY JTJMJGYZQZDUJJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018503.txt b/BAFG/MSBNK-BAFG-CSL23111018503.txt index 999e95e51a9..05a609daa02 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018503.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018503.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CCC(CC1)(C2=CC=CC=C2)N3CCCCC3 CH$IUPAC: InChI=1S/C17H25N/c1-4-10-16(11-5-1)17(12-6-2-7-13-17)18-14-8-3-9-15-18/h1,4-5,10-11H,2-3,6-9,12-15H2 CH$LINK: CAS 77-10-1 CH$LINK: INCHIKEY JTJMJGYZQZDUJJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018504.txt b/BAFG/MSBNK-BAFG-CSL23111018504.txt index ea77214d141..0f586711025 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018504.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018504.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CCC(CC1)(C2=CC=CC=C2)N3CCCCC3 CH$IUPAC: InChI=1S/C17H25N/c1-4-10-16(11-5-1)17(12-6-2-7-13-17)18-14-8-3-9-15-18/h1,4-5,10-11H,2-3,6-9,12-15H2 CH$LINK: CAS 77-10-1 CH$LINK: INCHIKEY JTJMJGYZQZDUJJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018505.txt b/BAFG/MSBNK-BAFG-CSL23111018505.txt index 52be67d17f3..13f68944dc6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018505.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018505.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CCC(CC1)(C2=CC=CC=C2)N3CCCCC3 CH$IUPAC: InChI=1S/C17H25N/c1-4-10-16(11-5-1)17(12-6-2-7-13-17)18-14-8-3-9-15-18/h1,4-5,10-11H,2-3,6-9,12-15H2 CH$LINK: CAS 77-10-1 CH$LINK: INCHIKEY JTJMJGYZQZDUJJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018506.txt b/BAFG/MSBNK-BAFG-CSL23111018506.txt index 610243ee893..293705bb8cf 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018506.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018506.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CCC(CC1)(C2=CC=CC=C2)N3CCCCC3 CH$IUPAC: InChI=1S/C17H25N/c1-4-10-16(11-5-1)17(12-6-2-7-13-17)18-14-8-3-9-15-18/h1,4-5,10-11H,2-3,6-9,12-15H2 CH$LINK: CAS 77-10-1 CH$LINK: INCHIKEY JTJMJGYZQZDUJJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018507.txt b/BAFG/MSBNK-BAFG-CSL23111018507.txt index dc040b86a92..67f79fad9f2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018507.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018507.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CCC(CC1)(C2=CC=CC=C2)N3CCCCC3 CH$IUPAC: InChI=1S/C17H25N/c1-4-10-16(11-5-1)17(12-6-2-7-13-17)18-14-8-3-9-15-18/h1,4-5,10-11H,2-3,6-9,12-15H2 CH$LINK: CAS 77-10-1 CH$LINK: INCHIKEY JTJMJGYZQZDUJJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018508.txt b/BAFG/MSBNK-BAFG-CSL23111018508.txt index 319ef579163..22c4fe7e39e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018508.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018508.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CCC(CC1)(C2=CC=CC=C2)N3CCCCC3 CH$IUPAC: InChI=1S/C17H25N/c1-4-10-16(11-5-1)17(12-6-2-7-13-17)18-14-8-3-9-15-18/h1,4-5,10-11H,2-3,6-9,12-15H2 CH$LINK: CAS 77-10-1 CH$LINK: INCHIKEY JTJMJGYZQZDUJJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018509.txt b/BAFG/MSBNK-BAFG-CSL23111018509.txt index 669395fa7ff..21fb2f85c27 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018509.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018509.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CCC(CC1)(C2=CC=CC=C2)N3CCCCC3 CH$IUPAC: InChI=1S/C17H25N/c1-4-10-16(11-5-1)17(12-6-2-7-13-17)18-14-8-3-9-15-18/h1,4-5,10-11H,2-3,6-9,12-15H2 CH$LINK: CAS 77-10-1 CH$LINK: INCHIKEY JTJMJGYZQZDUJJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018510.txt b/BAFG/MSBNK-BAFG-CSL23111018510.txt index a27f6bec8ae..fd74c88d22b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018510.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018510.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CCC(CC1)(C2=CC=CC=C2)N3CCCCC3 CH$IUPAC: InChI=1S/C17H25N/c1-4-10-16(11-5-1)17(12-6-2-7-13-17)18-14-8-3-9-15-18/h1,4-5,10-11H,2-3,6-9,12-15H2 CH$LINK: CAS 77-10-1 CH$LINK: INCHIKEY JTJMJGYZQZDUJJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018511.txt b/BAFG/MSBNK-BAFG-CSL23111018511.txt index 4f0698d7333..6eb720d579b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018511.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018511.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CCC(CC1)(C2=CC=CC=C2)N3CCCCC3 CH$IUPAC: InChI=1S/C17H25N/c1-4-10-16(11-5-1)17(12-6-2-7-13-17)18-14-8-3-9-15-18/h1,4-5,10-11H,2-3,6-9,12-15H2 CH$LINK: CAS 77-10-1 CH$LINK: INCHIKEY JTJMJGYZQZDUJJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018512.txt b/BAFG/MSBNK-BAFG-CSL23111018512.txt index e4ae3cc8297..635e83b0ba9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018512.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018512.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CCC(CC1)(C2=CC=CC=C2)N3CCCCC3 CH$IUPAC: InChI=1S/C17H25N/c1-4-10-16(11-5-1)17(12-6-2-7-13-17)18-14-8-3-9-15-18/h1,4-5,10-11H,2-3,6-9,12-15H2 CH$LINK: CAS 77-10-1 CH$LINK: INCHIKEY JTJMJGYZQZDUJJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018513.txt b/BAFG/MSBNK-BAFG-CSL23111018513.txt index dd5ed47e9c2..0a0b2a1597b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018513.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018513.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CCC(CC1)(C2=CC=CC=C2)N3CCCCC3 CH$IUPAC: InChI=1S/C17H25N/c1-4-10-16(11-5-1)17(12-6-2-7-13-17)18-14-8-3-9-15-18/h1,4-5,10-11H,2-3,6-9,12-15H2 CH$LINK: CAS 77-10-1 CH$LINK: INCHIKEY JTJMJGYZQZDUJJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018514.txt b/BAFG/MSBNK-BAFG-CSL23111018514.txt index 50118cb9e3e..1717fed7070 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018514.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018514.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CCC(CC1)(C2=CC=CC=C2)N3CCCCC3 CH$IUPAC: InChI=1S/C17H25N/c1-4-10-16(11-5-1)17(12-6-2-7-13-17)18-14-8-3-9-15-18/h1,4-5,10-11H,2-3,6-9,12-15H2 CH$LINK: CAS 77-10-1 CH$LINK: INCHIKEY JTJMJGYZQZDUJJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018515.txt b/BAFG/MSBNK-BAFG-CSL23111018515.txt index 166ae4e819e..274b6362d0d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018515.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018515.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CCC(CC1)(C2=CC=CC=C2)N3CCCCC3 CH$IUPAC: InChI=1S/C17H25N/c1-4-10-16(11-5-1)17(12-6-2-7-13-17)18-14-8-3-9-15-18/h1,4-5,10-11H,2-3,6-9,12-15H2 CH$LINK: CAS 77-10-1 CH$LINK: INCHIKEY JTJMJGYZQZDUJJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018516.txt b/BAFG/MSBNK-BAFG-CSL23111018516.txt index 2c3b9762dea..70035e62183 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018516.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018516.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CCC(CC1)(C2=CC=CC=C2)N3CCCCC3 CH$IUPAC: InChI=1S/C17H25N/c1-4-10-16(11-5-1)17(12-6-2-7-13-17)18-14-8-3-9-15-18/h1,4-5,10-11H,2-3,6-9,12-15H2 CH$LINK: CAS 77-10-1 CH$LINK: INCHIKEY JTJMJGYZQZDUJJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018517.txt b/BAFG/MSBNK-BAFG-CSL23111018517.txt index 68beb5afe13..2b8faf4fc14 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018517.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018517.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1CCC23C4C(=O)CCC2(C1CC5=C3C(=C(C=C5)OC)O4)O CH$IUPAC: InChI=1S/C18H21NO4/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10/h3-4,13,16,21H,5-9H2,1-2H3 CH$LINK: CAS 76-42-6 CH$LINK: INCHIKEY BRUQQQPBMZOVGD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000025; Organic compounds; Benzenoids; Phenanthrenes and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018518.txt b/BAFG/MSBNK-BAFG-CSL23111018518.txt index aa62fe39907..01bf3cad6c1 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018518.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018518.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1CCC23C4C(=O)CCC2(C1CC5=C3C(=C(C=C5)OC)O4)O CH$IUPAC: InChI=1S/C18H21NO4/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10/h3-4,13,16,21H,5-9H2,1-2H3 CH$LINK: CAS 76-42-6 CH$LINK: INCHIKEY BRUQQQPBMZOVGD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000025; Organic compounds; Benzenoids; Phenanthrenes and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018519.txt b/BAFG/MSBNK-BAFG-CSL23111018519.txt index da43a5aae69..00a2d05be8c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018519.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018519.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1CCC23C4C(=O)CCC2(C1CC5=C3C(=C(C=C5)OC)O4)O CH$IUPAC: InChI=1S/C18H21NO4/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10/h3-4,13,16,21H,5-9H2,1-2H3 CH$LINK: CAS 76-42-6 CH$LINK: INCHIKEY BRUQQQPBMZOVGD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000025; Organic compounds; Benzenoids; Phenanthrenes and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018520.txt b/BAFG/MSBNK-BAFG-CSL23111018520.txt index 740e820a9d7..785fff0a2d8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018520.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018520.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1CCC23C4C(=O)CCC2(C1CC5=C3C(=C(C=C5)OC)O4)O CH$IUPAC: InChI=1S/C18H21NO4/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10/h3-4,13,16,21H,5-9H2,1-2H3 CH$LINK: CAS 76-42-6 CH$LINK: INCHIKEY BRUQQQPBMZOVGD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000025; Organic compounds; Benzenoids; Phenanthrenes and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018521.txt b/BAFG/MSBNK-BAFG-CSL23111018521.txt index 386ee78f8c2..dcc79a0466e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018521.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018521.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1CCC23C4C(=O)CCC2(C1CC5=C3C(=C(C=C5)OC)O4)O CH$IUPAC: InChI=1S/C18H21NO4/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10/h3-4,13,16,21H,5-9H2,1-2H3 CH$LINK: CAS 76-42-6 CH$LINK: INCHIKEY BRUQQQPBMZOVGD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000025; Organic compounds; Benzenoids; Phenanthrenes and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018522.txt b/BAFG/MSBNK-BAFG-CSL23111018522.txt index 44d00dcabca..476c9be9479 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018522.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018522.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1CCC23C4C(=O)CCC2(C1CC5=C3C(=C(C=C5)OC)O4)O CH$IUPAC: InChI=1S/C18H21NO4/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10/h3-4,13,16,21H,5-9H2,1-2H3 CH$LINK: CAS 76-42-6 CH$LINK: INCHIKEY BRUQQQPBMZOVGD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000025; Organic compounds; Benzenoids; Phenanthrenes and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018523.txt b/BAFG/MSBNK-BAFG-CSL23111018523.txt index 2c7ec9c86c5..6c4784ad945 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018523.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018523.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1CCC23C4C(=O)CCC2(C1CC5=C3C(=C(C=C5)OC)O4)O CH$IUPAC: InChI=1S/C18H21NO4/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10/h3-4,13,16,21H,5-9H2,1-2H3 CH$LINK: CAS 76-42-6 CH$LINK: INCHIKEY BRUQQQPBMZOVGD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000025; Organic compounds; Benzenoids; Phenanthrenes and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018524.txt b/BAFG/MSBNK-BAFG-CSL23111018524.txt index ce3c191c8c3..fb0aacd8ed5 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018524.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018524.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1CCC23C4C(=O)CCC2(C1CC5=C3C(=C(C=C5)OC)O4)O CH$IUPAC: InChI=1S/C18H21NO4/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10/h3-4,13,16,21H,5-9H2,1-2H3 CH$LINK: CAS 76-42-6 CH$LINK: INCHIKEY BRUQQQPBMZOVGD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000025; Organic compounds; Benzenoids; Phenanthrenes and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018525.txt b/BAFG/MSBNK-BAFG-CSL23111018525.txt index 9379e1d4a39..cb32e00823e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018525.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018525.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1CCC23C4C(=O)CCC2(C1CC5=C3C(=C(C=C5)OC)O4)O CH$IUPAC: InChI=1S/C18H21NO4/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10/h3-4,13,16,21H,5-9H2,1-2H3 CH$LINK: CAS 76-42-6 CH$LINK: INCHIKEY BRUQQQPBMZOVGD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000025; Organic compounds; Benzenoids; Phenanthrenes and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018526.txt b/BAFG/MSBNK-BAFG-CSL23111018526.txt index 6edf1876559..f7370c70f87 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018526.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018526.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1CCC23C4C(=O)CCC2(C1CC5=C3C(=C(C=C5)OC)O4)O CH$IUPAC: InChI=1S/C18H21NO4/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10/h3-4,13,16,21H,5-9H2,1-2H3 CH$LINK: CAS 76-42-6 CH$LINK: INCHIKEY BRUQQQPBMZOVGD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000025; Organic compounds; Benzenoids; Phenanthrenes and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018527.txt b/BAFG/MSBNK-BAFG-CSL23111018527.txt index 16851c46a22..d9af3d8713a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018527.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018527.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1CCC23C4C(=O)CCC2(C1CC5=C3C(=C(C=C5)OC)O4)O CH$IUPAC: InChI=1S/C18H21NO4/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10/h3-4,13,16,21H,5-9H2,1-2H3 CH$LINK: CAS 76-42-6 CH$LINK: INCHIKEY BRUQQQPBMZOVGD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000025; Organic compounds; Benzenoids; Phenanthrenes and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018528.txt b/BAFG/MSBNK-BAFG-CSL23111018528.txt index 73a5c27df4f..a22d8fb66ab 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018528.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018528.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1CCC23C4C(=O)CCC2(C1CC5=C3C(=C(C=C5)OC)O4)O CH$IUPAC: InChI=1S/C18H21NO4/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10/h3-4,13,16,21H,5-9H2,1-2H3 CH$LINK: CAS 76-42-6 CH$LINK: INCHIKEY BRUQQQPBMZOVGD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000025; Organic compounds; Benzenoids; Phenanthrenes and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018529.txt b/BAFG/MSBNK-BAFG-CSL23111018529.txt index c49c29f5cf4..9771f95ccd6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018529.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018529.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1CCC23C4C(=O)CCC2(C1CC5=C3C(=C(C=C5)OC)O4)O CH$IUPAC: InChI=1S/C18H21NO4/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10/h3-4,13,16,21H,5-9H2,1-2H3 CH$LINK: CAS 76-42-6 CH$LINK: INCHIKEY BRUQQQPBMZOVGD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000025; Organic compounds; Benzenoids; Phenanthrenes and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018530.txt b/BAFG/MSBNK-BAFG-CSL23111018530.txt index e663f7043d9..b122ef3f806 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018530.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018530.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1CCC23C4C(=O)CCC2(C1CC5=C3C(=C(C=C5)OC)O4)O CH$IUPAC: InChI=1S/C18H21NO4/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10/h3-4,13,16,21H,5-9H2,1-2H3 CH$LINK: CAS 76-42-6 CH$LINK: INCHIKEY BRUQQQPBMZOVGD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000025; Organic compounds; Benzenoids; Phenanthrenes and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018531.txt b/BAFG/MSBNK-BAFG-CSL23111018531.txt index f0500bc4c0c..33e6c0bd6d8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018531.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018531.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1CCC23C4C(=O)CCC2(C1CC5=C3C(=C(C=C5)OC)O4)O CH$IUPAC: InChI=1S/C18H21NO4/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10/h3-4,13,16,21H,5-9H2,1-2H3 CH$LINK: CAS 76-42-6 CH$LINK: INCHIKEY BRUQQQPBMZOVGD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000025; Organic compounds; Benzenoids; Phenanthrenes and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018532.txt b/BAFG/MSBNK-BAFG-CSL23111018532.txt index 8c5af0e9d48..6718ae51bcb 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018532.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018532.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1CCC23C4C(=O)CCC2(C1CC5=C3C(=C(C=C5)OC)O4)O CH$IUPAC: InChI=1S/C18H21NO4/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10/h3-4,13,16,21H,5-9H2,1-2H3 CH$LINK: CAS 76-42-6 CH$LINK: INCHIKEY BRUQQQPBMZOVGD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000025; Organic compounds; Benzenoids; Phenanthrenes and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018533.txt b/BAFG/MSBNK-BAFG-CSL23111018533.txt index 7723e71a451..c2c01f25e5d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018533.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018533.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C2=C(C=C(C=C2)Cl)C(=NC(C1=O)O)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C16H13ClN2O2/c1-19-13-8-7-11(17)9-12(13)14(18-15(20)16(19)21)10-5-3-2-4-6-10/h2-9,15,20H,1H3 CH$LINK: CAS 846-50-4 CH$LINK: INCHIKEY SEQDDYPDSLOBDC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004097; Organic compounds; Organoheterocyclic compounds; Benzodiazepines; 1,4-benzodiazepines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018534.txt b/BAFG/MSBNK-BAFG-CSL23111018534.txt index c94996aafcc..6fcfbfa88d7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018534.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018534.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C2=C(C=C(C=C2)Cl)C(=NC(C1=O)O)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C16H13ClN2O2/c1-19-13-8-7-11(17)9-12(13)14(18-15(20)16(19)21)10-5-3-2-4-6-10/h2-9,15,20H,1H3 CH$LINK: CAS 846-50-4 CH$LINK: INCHIKEY SEQDDYPDSLOBDC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004097; Organic compounds; Organoheterocyclic compounds; Benzodiazepines; 1,4-benzodiazepines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018535.txt b/BAFG/MSBNK-BAFG-CSL23111018535.txt index 871652956ac..a1eed7b2363 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018535.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018535.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C2=C(C=C(C=C2)Cl)C(=NC(C1=O)O)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C16H13ClN2O2/c1-19-13-8-7-11(17)9-12(13)14(18-15(20)16(19)21)10-5-3-2-4-6-10/h2-9,15,20H,1H3 CH$LINK: CAS 846-50-4 CH$LINK: INCHIKEY SEQDDYPDSLOBDC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004097; Organic compounds; Organoheterocyclic compounds; Benzodiazepines; 1,4-benzodiazepines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018536.txt b/BAFG/MSBNK-BAFG-CSL23111018536.txt index ebe4de50eb5..5407d88e755 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018536.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018536.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C2=C(C=C(C=C2)Cl)C(=NC(C1=O)O)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C16H13ClN2O2/c1-19-13-8-7-11(17)9-12(13)14(18-15(20)16(19)21)10-5-3-2-4-6-10/h2-9,15,20H,1H3 CH$LINK: CAS 846-50-4 CH$LINK: INCHIKEY SEQDDYPDSLOBDC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004097; Organic compounds; Organoheterocyclic compounds; Benzodiazepines; 1,4-benzodiazepines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018537.txt b/BAFG/MSBNK-BAFG-CSL23111018537.txt index ba9c977164d..8db1ef2ab5d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018537.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018537.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C2=C(C=C(C=C2)Cl)C(=NC(C1=O)O)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C16H13ClN2O2/c1-19-13-8-7-11(17)9-12(13)14(18-15(20)16(19)21)10-5-3-2-4-6-10/h2-9,15,20H,1H3 CH$LINK: CAS 846-50-4 CH$LINK: INCHIKEY SEQDDYPDSLOBDC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004097; Organic compounds; Organoheterocyclic compounds; Benzodiazepines; 1,4-benzodiazepines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018538.txt b/BAFG/MSBNK-BAFG-CSL23111018538.txt index ea582a1b41c..3bcff32a559 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018538.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018538.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C2=C(C=C(C=C2)Cl)C(=NC(C1=O)O)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C16H13ClN2O2/c1-19-13-8-7-11(17)9-12(13)14(18-15(20)16(19)21)10-5-3-2-4-6-10/h2-9,15,20H,1H3 CH$LINK: CAS 846-50-4 CH$LINK: INCHIKEY SEQDDYPDSLOBDC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004097; Organic compounds; Organoheterocyclic compounds; Benzodiazepines; 1,4-benzodiazepines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018539.txt b/BAFG/MSBNK-BAFG-CSL23111018539.txt index e01f205a313..1931c4a5c31 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018539.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018539.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C2=C(C=C(C=C2)Cl)C(=NC(C1=O)O)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C16H13ClN2O2/c1-19-13-8-7-11(17)9-12(13)14(18-15(20)16(19)21)10-5-3-2-4-6-10/h2-9,15,20H,1H3 CH$LINK: CAS 846-50-4 CH$LINK: INCHIKEY SEQDDYPDSLOBDC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004097; Organic compounds; Organoheterocyclic compounds; Benzodiazepines; 1,4-benzodiazepines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018540.txt b/BAFG/MSBNK-BAFG-CSL23111018540.txt index b6d6ffe759a..429bd71ed69 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018540.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018540.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C2=C(C=C(C=C2)Cl)C(=NC(C1=O)O)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C16H13ClN2O2/c1-19-13-8-7-11(17)9-12(13)14(18-15(20)16(19)21)10-5-3-2-4-6-10/h2-9,15,20H,1H3 CH$LINK: CAS 846-50-4 CH$LINK: INCHIKEY SEQDDYPDSLOBDC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004097; Organic compounds; Organoheterocyclic compounds; Benzodiazepines; 1,4-benzodiazepines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018541.txt b/BAFG/MSBNK-BAFG-CSL23111018541.txt index fe17d445004..da85f52f766 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018541.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018541.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C2=C(C=C(C=C2)Cl)C(=NC(C1=O)O)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C16H13ClN2O2/c1-19-13-8-7-11(17)9-12(13)14(18-15(20)16(19)21)10-5-3-2-4-6-10/h2-9,15,20H,1H3 CH$LINK: CAS 846-50-4 CH$LINK: INCHIKEY SEQDDYPDSLOBDC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004097; Organic compounds; Organoheterocyclic compounds; Benzodiazepines; 1,4-benzodiazepines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018542.txt b/BAFG/MSBNK-BAFG-CSL23111018542.txt index ae776154d42..f7493b253ca 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018542.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018542.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C2=C(C=C(C=C2)Cl)C(=NC(C1=O)O)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C16H13ClN2O2/c1-19-13-8-7-11(17)9-12(13)14(18-15(20)16(19)21)10-5-3-2-4-6-10/h2-9,15,20H,1H3 CH$LINK: CAS 846-50-4 CH$LINK: INCHIKEY SEQDDYPDSLOBDC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004097; Organic compounds; Organoheterocyclic compounds; Benzodiazepines; 1,4-benzodiazepines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018543.txt b/BAFG/MSBNK-BAFG-CSL23111018543.txt index 40616022113..911d1970777 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018543.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018543.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C2=C(C=C(C=C2)Cl)C(=NC(C1=O)O)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C16H13ClN2O2/c1-19-13-8-7-11(17)9-12(13)14(18-15(20)16(19)21)10-5-3-2-4-6-10/h2-9,15,20H,1H3 CH$LINK: CAS 846-50-4 CH$LINK: INCHIKEY SEQDDYPDSLOBDC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004097; Organic compounds; Organoheterocyclic compounds; Benzodiazepines; 1,4-benzodiazepines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018544.txt b/BAFG/MSBNK-BAFG-CSL23111018544.txt index 0dccc40dffd..a5afca49dde 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018544.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018544.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C2=C(C=C(C=C2)Cl)C(=NC(C1=O)O)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C16H13ClN2O2/c1-19-13-8-7-11(17)9-12(13)14(18-15(20)16(19)21)10-5-3-2-4-6-10/h2-9,15,20H,1H3 CH$LINK: CAS 846-50-4 CH$LINK: INCHIKEY SEQDDYPDSLOBDC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004097; Organic compounds; Organoheterocyclic compounds; Benzodiazepines; 1,4-benzodiazepines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018545.txt b/BAFG/MSBNK-BAFG-CSL23111018545.txt index 97b46c17e97..0ff8a586cd6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018545.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018545.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C2=C(C=C(C=C2)Cl)C(=NC(C1=O)O)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C16H13ClN2O2/c1-19-13-8-7-11(17)9-12(13)14(18-15(20)16(19)21)10-5-3-2-4-6-10/h2-9,15,20H,1H3 CH$LINK: CAS 846-50-4 CH$LINK: INCHIKEY SEQDDYPDSLOBDC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004097; Organic compounds; Organoheterocyclic compounds; Benzodiazepines; 1,4-benzodiazepines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018546.txt b/BAFG/MSBNK-BAFG-CSL23111018546.txt index 21365594355..e50829d053a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018546.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018546.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C2=C(C=C(C=C2)Cl)C(=NC(C1=O)O)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C16H13ClN2O2/c1-19-13-8-7-11(17)9-12(13)14(18-15(20)16(19)21)10-5-3-2-4-6-10/h2-9,15,20H,1H3 CH$LINK: CAS 846-50-4 CH$LINK: INCHIKEY SEQDDYPDSLOBDC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004097; Organic compounds; Organoheterocyclic compounds; Benzodiazepines; 1,4-benzodiazepines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018547.txt b/BAFG/MSBNK-BAFG-CSL23111018547.txt index c20e08b1e1d..5c6b9d00bec 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018547.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018547.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C2=C(C=C(C=C2)Cl)C(=NC(C1=O)O)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C16H13ClN2O2/c1-19-13-8-7-11(17)9-12(13)14(18-15(20)16(19)21)10-5-3-2-4-6-10/h2-9,15,20H,1H3 CH$LINK: CAS 846-50-4 CH$LINK: INCHIKEY SEQDDYPDSLOBDC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004097; Organic compounds; Organoheterocyclic compounds; Benzodiazepines; 1,4-benzodiazepines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018548.txt b/BAFG/MSBNK-BAFG-CSL23111018548.txt index 74014260ead..16ebc958d58 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018548.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018548.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C2=C(C=C(C=C2)Cl)C(=NC(C1=O)O)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C16H13ClN2O2/c1-19-13-8-7-11(17)9-12(13)14(18-15(20)16(19)21)10-5-3-2-4-6-10/h2-9,15,20H,1H3 CH$LINK: CAS 846-50-4 CH$LINK: INCHIKEY SEQDDYPDSLOBDC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004097; Organic compounds; Organoheterocyclic compounds; Benzodiazepines; 1,4-benzodiazepines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018549.txt b/BAFG/MSBNK-BAFG-CSL23111018549.txt index 2cb356be0c9..d5e50989733 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018549.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018549.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCC1=CC(=C2C3C=C(CCC3C(OC2=C1)(C)C)C)O CH$IUPAC: InChI=1S/C21H30O2/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15/h11-13,16-17,22H,5-10H2,1-4H3 CH$LINK: CAS 1972-08-3 CH$LINK: INCHIKEY CYQFCXCEBYINGO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003410; Organic compounds; Organoheterocyclic compounds; Benzopyrans; 1-benzopyrans AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018550.txt b/BAFG/MSBNK-BAFG-CSL23111018550.txt index eefb764363a..f375c390755 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018550.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018550.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCC1=CC(=C2C3C=C(CCC3C(OC2=C1)(C)C)C)O CH$IUPAC: InChI=1S/C21H30O2/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15/h11-13,16-17,22H,5-10H2,1-4H3 CH$LINK: CAS 1972-08-3 CH$LINK: INCHIKEY CYQFCXCEBYINGO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003410; Organic compounds; Organoheterocyclic compounds; Benzopyrans; 1-benzopyrans AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018551.txt b/BAFG/MSBNK-BAFG-CSL23111018551.txt index 4dc6dbaee09..4401f39d13c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018551.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018551.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCC1=CC(=C2C3C=C(CCC3C(OC2=C1)(C)C)C)O CH$IUPAC: InChI=1S/C21H30O2/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15/h11-13,16-17,22H,5-10H2,1-4H3 CH$LINK: CAS 1972-08-3 CH$LINK: INCHIKEY CYQFCXCEBYINGO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003410; Organic compounds; Organoheterocyclic compounds; Benzopyrans; 1-benzopyrans AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018552.txt b/BAFG/MSBNK-BAFG-CSL23111018552.txt index 2b361f7ae47..d729d4a0eed 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018552.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018552.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCC1=CC(=C2C3C=C(CCC3C(OC2=C1)(C)C)C)O CH$IUPAC: InChI=1S/C21H30O2/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15/h11-13,16-17,22H,5-10H2,1-4H3 CH$LINK: CAS 1972-08-3 CH$LINK: INCHIKEY CYQFCXCEBYINGO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003410; Organic compounds; Organoheterocyclic compounds; Benzopyrans; 1-benzopyrans AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018553.txt b/BAFG/MSBNK-BAFG-CSL23111018553.txt index 60208485a0e..4b4e03c31f3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018553.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018553.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCC1=CC(=C2C3C=C(CCC3C(OC2=C1)(C)C)C)O CH$IUPAC: InChI=1S/C21H30O2/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15/h11-13,16-17,22H,5-10H2,1-4H3 CH$LINK: CAS 1972-08-3 CH$LINK: INCHIKEY CYQFCXCEBYINGO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003410; Organic compounds; Organoheterocyclic compounds; Benzopyrans; 1-benzopyrans AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018554.txt b/BAFG/MSBNK-BAFG-CSL23111018554.txt index 3aba84182a4..910c84012b3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018554.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018554.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCC1=CC(=C2C3C=C(CCC3C(OC2=C1)(C)C)C)O CH$IUPAC: InChI=1S/C21H30O2/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15/h11-13,16-17,22H,5-10H2,1-4H3 CH$LINK: CAS 1972-08-3 CH$LINK: INCHIKEY CYQFCXCEBYINGO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003410; Organic compounds; Organoheterocyclic compounds; Benzopyrans; 1-benzopyrans AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018555.txt b/BAFG/MSBNK-BAFG-CSL23111018555.txt index 3a5b8c119a8..357eea92554 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018555.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018555.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCC1=CC(=C2C3C=C(CCC3C(OC2=C1)(C)C)C)O CH$IUPAC: InChI=1S/C21H30O2/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15/h11-13,16-17,22H,5-10H2,1-4H3 CH$LINK: CAS 1972-08-3 CH$LINK: INCHIKEY CYQFCXCEBYINGO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003410; Organic compounds; Organoheterocyclic compounds; Benzopyrans; 1-benzopyrans AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018556.txt b/BAFG/MSBNK-BAFG-CSL23111018556.txt index 77a1e19cd21..e7322780908 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018556.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018556.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCC1=CC(=C2C3C=C(CCC3C(OC2=C1)(C)C)C)O CH$IUPAC: InChI=1S/C21H30O2/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15/h11-13,16-17,22H,5-10H2,1-4H3 CH$LINK: CAS 1972-08-3 CH$LINK: INCHIKEY CYQFCXCEBYINGO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003410; Organic compounds; Organoheterocyclic compounds; Benzopyrans; 1-benzopyrans AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018557.txt b/BAFG/MSBNK-BAFG-CSL23111018557.txt index e177dce5614..48bb7567e76 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018557.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018557.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCC1=CC(=C2C3C=C(CCC3C(OC2=C1)(C)C)C)O CH$IUPAC: InChI=1S/C21H30O2/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15/h11-13,16-17,22H,5-10H2,1-4H3 CH$LINK: CAS 1972-08-3 CH$LINK: INCHIKEY CYQFCXCEBYINGO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003410; Organic compounds; Organoheterocyclic compounds; Benzopyrans; 1-benzopyrans AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018558.txt b/BAFG/MSBNK-BAFG-CSL23111018558.txt index c01b7969661..c8150ad5549 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018558.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018558.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCC1=CC(=C2C3C=C(CCC3C(OC2=C1)(C)C)C)O CH$IUPAC: InChI=1S/C21H30O2/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15/h11-13,16-17,22H,5-10H2,1-4H3 CH$LINK: CAS 1972-08-3 CH$LINK: INCHIKEY CYQFCXCEBYINGO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003410; Organic compounds; Organoheterocyclic compounds; Benzopyrans; 1-benzopyrans AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018559.txt b/BAFG/MSBNK-BAFG-CSL23111018559.txt index 7ca7a742d8c..aaadb50cdd3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018559.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018559.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCC1=CC(=C2C3C=C(CCC3C(OC2=C1)(C)C)C)O CH$IUPAC: InChI=1S/C21H30O2/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15/h11-13,16-17,22H,5-10H2,1-4H3 CH$LINK: CAS 1972-08-3 CH$LINK: INCHIKEY CYQFCXCEBYINGO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003410; Organic compounds; Organoheterocyclic compounds; Benzopyrans; 1-benzopyrans AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018560.txt b/BAFG/MSBNK-BAFG-CSL23111018560.txt index 3c021e243f0..d3a3002cf47 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018560.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018560.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCC1=CC(=C2C3C=C(CCC3C(OC2=C1)(C)C)C)O CH$IUPAC: InChI=1S/C21H30O2/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15/h11-13,16-17,22H,5-10H2,1-4H3 CH$LINK: CAS 1972-08-3 CH$LINK: INCHIKEY CYQFCXCEBYINGO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003410; Organic compounds; Organoheterocyclic compounds; Benzopyrans; 1-benzopyrans AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018561.txt b/BAFG/MSBNK-BAFG-CSL23111018561.txt index 833d025f16b..80f7f01b91b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018561.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018561.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCC1=CC(=C2C3C=C(CCC3C(OC2=C1)(C)C)C)O CH$IUPAC: InChI=1S/C21H30O2/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15/h11-13,16-17,22H,5-10H2,1-4H3 CH$LINK: CAS 1972-08-3 CH$LINK: INCHIKEY CYQFCXCEBYINGO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003410; Organic compounds; Organoheterocyclic compounds; Benzopyrans; 1-benzopyrans AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018562.txt b/BAFG/MSBNK-BAFG-CSL23111018562.txt index abd70cbc5fe..daa0b182581 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018562.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018562.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCC1=CC(=C2C3C=C(CCC3C(OC2=C1)(C)C)C)O CH$IUPAC: InChI=1S/C21H30O2/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15/h11-13,16-17,22H,5-10H2,1-4H3 CH$LINK: CAS 1972-08-3 CH$LINK: INCHIKEY CYQFCXCEBYINGO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003410; Organic compounds; Organoheterocyclic compounds; Benzopyrans; 1-benzopyrans AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018563.txt b/BAFG/MSBNK-BAFG-CSL23111018563.txt index 996b5059890..b5861bbb581 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018563.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018563.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCC1=CC(=C2C3C=C(CCC3C(OC2=C1)(C)C)C)O CH$IUPAC: InChI=1S/C21H30O2/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15/h11-13,16-17,22H,5-10H2,1-4H3 CH$LINK: CAS 1972-08-3 CH$LINK: INCHIKEY CYQFCXCEBYINGO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003410; Organic compounds; Organoheterocyclic compounds; Benzopyrans; 1-benzopyrans AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018564.txt b/BAFG/MSBNK-BAFG-CSL23111018564.txt index 2b284821d8e..c93dab38e5e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018564.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018564.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCC1=CC(=C2C3C=C(CCC3C(OC2=C1)(C)C)C)O CH$IUPAC: InChI=1S/C21H30O2/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15/h11-13,16-17,22H,5-10H2,1-4H3 CH$LINK: CAS 1972-08-3 CH$LINK: INCHIKEY CYQFCXCEBYINGO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003410; Organic compounds; Organoheterocyclic compounds; Benzopyrans; 1-benzopyrans AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018565.txt b/BAFG/MSBNK-BAFG-CSL23111018565.txt index 6f20d180043..201569eac00 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018565.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018565.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)C1(CCN(CC1)C)C2=CC=CC=C2 CH$IUPAC: InChI=1S/C15H21NO2/c1-3-18-14(17)15(9-11-16(2)12-10-15)13-7-5-4-6-8-13/h4-8H,3,9-12H2,1-2H3 CH$LINK: CAS 57-42-1 CH$LINK: INCHIKEY XADCESSVHJOZHK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000303; Organic compounds; Organoheterocyclic compounds; Piperidines; Phenylpiperidines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018566.txt b/BAFG/MSBNK-BAFG-CSL23111018566.txt index b039c95cdfc..7590c8fbdda 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018566.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018566.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)C1(CCN(CC1)C)C2=CC=CC=C2 CH$IUPAC: InChI=1S/C15H21NO2/c1-3-18-14(17)15(9-11-16(2)12-10-15)13-7-5-4-6-8-13/h4-8H,3,9-12H2,1-2H3 CH$LINK: CAS 57-42-1 CH$LINK: INCHIKEY XADCESSVHJOZHK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000303; Organic compounds; Organoheterocyclic compounds; Piperidines; Phenylpiperidines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018567.txt b/BAFG/MSBNK-BAFG-CSL23111018567.txt index b4c78fd64e8..f52188d5fbb 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018567.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018567.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)C1(CCN(CC1)C)C2=CC=CC=C2 CH$IUPAC: InChI=1S/C15H21NO2/c1-3-18-14(17)15(9-11-16(2)12-10-15)13-7-5-4-6-8-13/h4-8H,3,9-12H2,1-2H3 CH$LINK: CAS 57-42-1 CH$LINK: INCHIKEY XADCESSVHJOZHK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000303; Organic compounds; Organoheterocyclic compounds; Piperidines; Phenylpiperidines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018568.txt b/BAFG/MSBNK-BAFG-CSL23111018568.txt index 4c64104a529..d43b97a17bb 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018568.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018568.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)C1(CCN(CC1)C)C2=CC=CC=C2 CH$IUPAC: InChI=1S/C15H21NO2/c1-3-18-14(17)15(9-11-16(2)12-10-15)13-7-5-4-6-8-13/h4-8H,3,9-12H2,1-2H3 CH$LINK: CAS 57-42-1 CH$LINK: INCHIKEY XADCESSVHJOZHK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000303; Organic compounds; Organoheterocyclic compounds; Piperidines; Phenylpiperidines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018569.txt b/BAFG/MSBNK-BAFG-CSL23111018569.txt index 289750ef2ff..84334989304 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018569.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018569.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)C1(CCN(CC1)C)C2=CC=CC=C2 CH$IUPAC: InChI=1S/C15H21NO2/c1-3-18-14(17)15(9-11-16(2)12-10-15)13-7-5-4-6-8-13/h4-8H,3,9-12H2,1-2H3 CH$LINK: CAS 57-42-1 CH$LINK: INCHIKEY XADCESSVHJOZHK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000303; Organic compounds; Organoheterocyclic compounds; Piperidines; Phenylpiperidines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018570.txt b/BAFG/MSBNK-BAFG-CSL23111018570.txt index 74a90fa374d..74b04763ffa 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018570.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018570.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)C1(CCN(CC1)C)C2=CC=CC=C2 CH$IUPAC: InChI=1S/C15H21NO2/c1-3-18-14(17)15(9-11-16(2)12-10-15)13-7-5-4-6-8-13/h4-8H,3,9-12H2,1-2H3 CH$LINK: CAS 57-42-1 CH$LINK: INCHIKEY XADCESSVHJOZHK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000303; Organic compounds; Organoheterocyclic compounds; Piperidines; Phenylpiperidines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018571.txt b/BAFG/MSBNK-BAFG-CSL23111018571.txt index 2998b1c5bb5..c5c1512e2eb 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018571.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018571.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)C1(CCN(CC1)C)C2=CC=CC=C2 CH$IUPAC: InChI=1S/C15H21NO2/c1-3-18-14(17)15(9-11-16(2)12-10-15)13-7-5-4-6-8-13/h4-8H,3,9-12H2,1-2H3 CH$LINK: CAS 57-42-1 CH$LINK: INCHIKEY XADCESSVHJOZHK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000303; Organic compounds; Organoheterocyclic compounds; Piperidines; Phenylpiperidines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018572.txt b/BAFG/MSBNK-BAFG-CSL23111018572.txt index 448aaf5689b..162c7a54fcb 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018572.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018572.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)C1(CCN(CC1)C)C2=CC=CC=C2 CH$IUPAC: InChI=1S/C15H21NO2/c1-3-18-14(17)15(9-11-16(2)12-10-15)13-7-5-4-6-8-13/h4-8H,3,9-12H2,1-2H3 CH$LINK: CAS 57-42-1 CH$LINK: INCHIKEY XADCESSVHJOZHK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000303; Organic compounds; Organoheterocyclic compounds; Piperidines; Phenylpiperidines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018573.txt b/BAFG/MSBNK-BAFG-CSL23111018573.txt index 9531775dac9..4977c78925c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018573.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018573.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)C1(CCN(CC1)C)C2=CC=CC=C2 CH$IUPAC: InChI=1S/C15H21NO2/c1-3-18-14(17)15(9-11-16(2)12-10-15)13-7-5-4-6-8-13/h4-8H,3,9-12H2,1-2H3 CH$LINK: CAS 57-42-1 CH$LINK: INCHIKEY XADCESSVHJOZHK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000303; Organic compounds; Organoheterocyclic compounds; Piperidines; Phenylpiperidines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018574.txt b/BAFG/MSBNK-BAFG-CSL23111018574.txt index 5ac392cf71a..8dfd78c822d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018574.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018574.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)C1(CCN(CC1)C)C2=CC=CC=C2 CH$IUPAC: InChI=1S/C15H21NO2/c1-3-18-14(17)15(9-11-16(2)12-10-15)13-7-5-4-6-8-13/h4-8H,3,9-12H2,1-2H3 CH$LINK: CAS 57-42-1 CH$LINK: INCHIKEY XADCESSVHJOZHK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000303; Organic compounds; Organoheterocyclic compounds; Piperidines; Phenylpiperidines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018575.txt b/BAFG/MSBNK-BAFG-CSL23111018575.txt index 95585a7d00d..e19631cb4b6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018575.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018575.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)C1(CCN(CC1)C)C2=CC=CC=C2 CH$IUPAC: InChI=1S/C15H21NO2/c1-3-18-14(17)15(9-11-16(2)12-10-15)13-7-5-4-6-8-13/h4-8H,3,9-12H2,1-2H3 CH$LINK: CAS 57-42-1 CH$LINK: INCHIKEY XADCESSVHJOZHK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000303; Organic compounds; Organoheterocyclic compounds; Piperidines; Phenylpiperidines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018576.txt b/BAFG/MSBNK-BAFG-CSL23111018576.txt index a51f158949e..4b0118d8935 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018576.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018576.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)C1(CCN(CC1)C)C2=CC=CC=C2 CH$IUPAC: InChI=1S/C15H21NO2/c1-3-18-14(17)15(9-11-16(2)12-10-15)13-7-5-4-6-8-13/h4-8H,3,9-12H2,1-2H3 CH$LINK: CAS 57-42-1 CH$LINK: INCHIKEY XADCESSVHJOZHK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000303; Organic compounds; Organoheterocyclic compounds; Piperidines; Phenylpiperidines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018577.txt b/BAFG/MSBNK-BAFG-CSL23111018577.txt index 9ce16123e78..8db295958e0 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018577.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018577.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)C1(CCN(CC1)C)C2=CC=CC=C2 CH$IUPAC: InChI=1S/C15H21NO2/c1-3-18-14(17)15(9-11-16(2)12-10-15)13-7-5-4-6-8-13/h4-8H,3,9-12H2,1-2H3 CH$LINK: CAS 57-42-1 CH$LINK: INCHIKEY XADCESSVHJOZHK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000303; Organic compounds; Organoheterocyclic compounds; Piperidines; Phenylpiperidines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018578.txt b/BAFG/MSBNK-BAFG-CSL23111018578.txt index 1cfd6817c5a..706f3516b1e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018578.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018578.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)C1(CCN(CC1)C)C2=CC=CC=C2 CH$IUPAC: InChI=1S/C15H21NO2/c1-3-18-14(17)15(9-11-16(2)12-10-15)13-7-5-4-6-8-13/h4-8H,3,9-12H2,1-2H3 CH$LINK: CAS 57-42-1 CH$LINK: INCHIKEY XADCESSVHJOZHK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000303; Organic compounds; Organoheterocyclic compounds; Piperidines; Phenylpiperidines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018579.txt b/BAFG/MSBNK-BAFG-CSL23111018579.txt index 858d2b8cfd7..d3cb1ebf27c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018579.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018579.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)C1(CCN(CC1)C)C2=CC=CC=C2 CH$IUPAC: InChI=1S/C15H21NO2/c1-3-18-14(17)15(9-11-16(2)12-10-15)13-7-5-4-6-8-13/h4-8H,3,9-12H2,1-2H3 CH$LINK: CAS 57-42-1 CH$LINK: INCHIKEY XADCESSVHJOZHK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000303; Organic compounds; Organoheterocyclic compounds; Piperidines; Phenylpiperidines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018580.txt b/BAFG/MSBNK-BAFG-CSL23111018580.txt index d93ed442309..9d8ae5faf29 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018580.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018580.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)C1(CCN(CC1)C)C2=CC=CC=C2 CH$IUPAC: InChI=1S/C15H21NO2/c1-3-18-14(17)15(9-11-16(2)12-10-15)13-7-5-4-6-8-13/h4-8H,3,9-12H2,1-2H3 CH$LINK: CAS 57-42-1 CH$LINK: INCHIKEY XADCESSVHJOZHK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000303; Organic compounds; Organoheterocyclic compounds; Piperidines; Phenylpiperidines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018581.txt b/BAFG/MSBNK-BAFG-CSL23111018581.txt index c72444ce85a..1182a44c492 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018581.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018581.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(CC1=CC2=C(C=C1)OCO2)N CH$IUPAC: InChI=1S/C10H13NO2/c1-7(11)4-8-2-3-9-10(5-8)13-6-12-9/h2-3,5,7H,4,6,11H2,1H3 CH$LINK: CAS 4764-17-4 CH$LINK: INCHIKEY NGBBVGZWCFBOGO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000296; Organic compounds; Organoheterocyclic compounds; Benzodioxoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018582.txt b/BAFG/MSBNK-BAFG-CSL23111018582.txt index 8bf8f7297d3..8bed5612e00 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018582.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018582.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(CC1=CC2=C(C=C1)OCO2)N CH$IUPAC: InChI=1S/C10H13NO2/c1-7(11)4-8-2-3-9-10(5-8)13-6-12-9/h2-3,5,7H,4,6,11H2,1H3 CH$LINK: CAS 4764-17-4 CH$LINK: INCHIKEY NGBBVGZWCFBOGO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000296; Organic compounds; Organoheterocyclic compounds; Benzodioxoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018583.txt b/BAFG/MSBNK-BAFG-CSL23111018583.txt index 0e966de31f2..838e4ef9b83 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018583.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018583.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(CC1=CC2=C(C=C1)OCO2)N CH$IUPAC: InChI=1S/C10H13NO2/c1-7(11)4-8-2-3-9-10(5-8)13-6-12-9/h2-3,5,7H,4,6,11H2,1H3 CH$LINK: CAS 4764-17-4 CH$LINK: INCHIKEY NGBBVGZWCFBOGO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000296; Organic compounds; Organoheterocyclic compounds; Benzodioxoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018584.txt b/BAFG/MSBNK-BAFG-CSL23111018584.txt index 34fdd93c8e4..2ece12f5ecd 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018584.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018584.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(CC1=CC2=C(C=C1)OCO2)N CH$IUPAC: InChI=1S/C10H13NO2/c1-7(11)4-8-2-3-9-10(5-8)13-6-12-9/h2-3,5,7H,4,6,11H2,1H3 CH$LINK: CAS 4764-17-4 CH$LINK: INCHIKEY NGBBVGZWCFBOGO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000296; Organic compounds; Organoheterocyclic compounds; Benzodioxoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018585.txt b/BAFG/MSBNK-BAFG-CSL23111018585.txt index f95156641fc..e672a5728c1 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018585.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018585.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(CC1=CC2=C(C=C1)OCO2)N CH$IUPAC: InChI=1S/C10H13NO2/c1-7(11)4-8-2-3-9-10(5-8)13-6-12-9/h2-3,5,7H,4,6,11H2,1H3 CH$LINK: CAS 4764-17-4 CH$LINK: INCHIKEY NGBBVGZWCFBOGO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000296; Organic compounds; Organoheterocyclic compounds; Benzodioxoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018586.txt b/BAFG/MSBNK-BAFG-CSL23111018586.txt index c66b4ae7896..52e6ae2cfeb 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018586.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018586.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(CC1=CC2=C(C=C1)OCO2)N CH$IUPAC: InChI=1S/C10H13NO2/c1-7(11)4-8-2-3-9-10(5-8)13-6-12-9/h2-3,5,7H,4,6,11H2,1H3 CH$LINK: CAS 4764-17-4 CH$LINK: INCHIKEY NGBBVGZWCFBOGO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000296; Organic compounds; Organoheterocyclic compounds; Benzodioxoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018587.txt b/BAFG/MSBNK-BAFG-CSL23111018587.txt index a0407db72b2..18e78d1ba76 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018587.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018587.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(CC1=CC2=C(C=C1)OCO2)N CH$IUPAC: InChI=1S/C10H13NO2/c1-7(11)4-8-2-3-9-10(5-8)13-6-12-9/h2-3,5,7H,4,6,11H2,1H3 CH$LINK: CAS 4764-17-4 CH$LINK: INCHIKEY NGBBVGZWCFBOGO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000296; Organic compounds; Organoheterocyclic compounds; Benzodioxoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018588.txt b/BAFG/MSBNK-BAFG-CSL23111018588.txt index d447169d038..7f4839467c0 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018588.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018588.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(CC1=CC2=C(C=C1)OCO2)N CH$IUPAC: InChI=1S/C10H13NO2/c1-7(11)4-8-2-3-9-10(5-8)13-6-12-9/h2-3,5,7H,4,6,11H2,1H3 CH$LINK: CAS 4764-17-4 CH$LINK: INCHIKEY NGBBVGZWCFBOGO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000296; Organic compounds; Organoheterocyclic compounds; Benzodioxoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018589.txt b/BAFG/MSBNK-BAFG-CSL23111018589.txt index 501a8990865..9528370e174 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018589.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018589.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(CC1=CC2=C(C=C1)OCO2)N CH$IUPAC: InChI=1S/C10H13NO2/c1-7(11)4-8-2-3-9-10(5-8)13-6-12-9/h2-3,5,7H,4,6,11H2,1H3 CH$LINK: CAS 4764-17-4 CH$LINK: INCHIKEY NGBBVGZWCFBOGO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000296; Organic compounds; Organoheterocyclic compounds; Benzodioxoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018590.txt b/BAFG/MSBNK-BAFG-CSL23111018590.txt index 98e3de57f35..61b87437ab0 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018590.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018590.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(CC1=CC2=C(C=C1)OCO2)N CH$IUPAC: InChI=1S/C10H13NO2/c1-7(11)4-8-2-3-9-10(5-8)13-6-12-9/h2-3,5,7H,4,6,11H2,1H3 CH$LINK: CAS 4764-17-4 CH$LINK: INCHIKEY NGBBVGZWCFBOGO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000296; Organic compounds; Organoheterocyclic compounds; Benzodioxoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018591.txt b/BAFG/MSBNK-BAFG-CSL23111018591.txt index 8f41f413044..5efbc81a208 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018591.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018591.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(CC1=CC2=C(C=C1)OCO2)N CH$IUPAC: InChI=1S/C10H13NO2/c1-7(11)4-8-2-3-9-10(5-8)13-6-12-9/h2-3,5,7H,4,6,11H2,1H3 CH$LINK: CAS 4764-17-4 CH$LINK: INCHIKEY NGBBVGZWCFBOGO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000296; Organic compounds; Organoheterocyclic compounds; Benzodioxoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018592.txt b/BAFG/MSBNK-BAFG-CSL23111018592.txt index 6dba8d1d5ac..f42d08cbb56 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018592.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018592.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(CC1=CC2=C(C=C1)OCO2)N CH$IUPAC: InChI=1S/C10H13NO2/c1-7(11)4-8-2-3-9-10(5-8)13-6-12-9/h2-3,5,7H,4,6,11H2,1H3 CH$LINK: CAS 4764-17-4 CH$LINK: INCHIKEY NGBBVGZWCFBOGO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000296; Organic compounds; Organoheterocyclic compounds; Benzodioxoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018593.txt b/BAFG/MSBNK-BAFG-CSL23111018593.txt index b42d73fff4b..d72c043f5d9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018593.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018593.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(CC1=CC2=C(C=C1)OCO2)N CH$IUPAC: InChI=1S/C10H13NO2/c1-7(11)4-8-2-3-9-10(5-8)13-6-12-9/h2-3,5,7H,4,6,11H2,1H3 CH$LINK: CAS 4764-17-4 CH$LINK: INCHIKEY NGBBVGZWCFBOGO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000296; Organic compounds; Organoheterocyclic compounds; Benzodioxoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018594.txt b/BAFG/MSBNK-BAFG-CSL23111018594.txt index 1f933409060..a98fe122e24 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018594.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018594.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(CC1=CC2=C(C=C1)OCO2)N CH$IUPAC: InChI=1S/C10H13NO2/c1-7(11)4-8-2-3-9-10(5-8)13-6-12-9/h2-3,5,7H,4,6,11H2,1H3 CH$LINK: CAS 4764-17-4 CH$LINK: INCHIKEY NGBBVGZWCFBOGO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000296; Organic compounds; Organoheterocyclic compounds; Benzodioxoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018595.txt b/BAFG/MSBNK-BAFG-CSL23111018595.txt index 19863228d0a..3ed5966ae3c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018595.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018595.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(CC1=CC2=C(C=C1)OCO2)N CH$IUPAC: InChI=1S/C10H13NO2/c1-7(11)4-8-2-3-9-10(5-8)13-6-12-9/h2-3,5,7H,4,6,11H2,1H3 CH$LINK: CAS 4764-17-4 CH$LINK: INCHIKEY NGBBVGZWCFBOGO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000296; Organic compounds; Organoheterocyclic compounds; Benzodioxoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018596.txt b/BAFG/MSBNK-BAFG-CSL23111018596.txt index 406f0092ada..5eda55bf17f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018596.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018596.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(CC1=CC2=C(C=C1)OCO2)N CH$IUPAC: InChI=1S/C10H13NO2/c1-7(11)4-8-2-3-9-10(5-8)13-6-12-9/h2-3,5,7H,4,6,11H2,1H3 CH$LINK: CAS 4764-17-4 CH$LINK: INCHIKEY NGBBVGZWCFBOGO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000296; Organic compounds; Organoheterocyclic compounds; Benzodioxoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018597.txt b/BAFG/MSBNK-BAFG-CSL23111018597.txt index 76176267ff4..bde0e6ca695 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018597.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018597.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C(=O)CN=C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C16H13ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3 CH$LINK: CAS 439-14-5 CH$LINK: INCHIKEY AAOVKJBEBIDNHE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004097; Organic compounds; Organoheterocyclic compounds; Benzodiazepines; 1,4-benzodiazepines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018598.txt b/BAFG/MSBNK-BAFG-CSL23111018598.txt index 66bb8cd4fe6..86ade572525 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018598.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018598.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C(=O)CN=C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C16H13ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3 CH$LINK: CAS 439-14-5 CH$LINK: INCHIKEY AAOVKJBEBIDNHE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004097; Organic compounds; Organoheterocyclic compounds; Benzodiazepines; 1,4-benzodiazepines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018599.txt b/BAFG/MSBNK-BAFG-CSL23111018599.txt index 7d720c8ada3..c46881146ce 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018599.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018599.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C(=O)CN=C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C16H13ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3 CH$LINK: CAS 439-14-5 CH$LINK: INCHIKEY AAOVKJBEBIDNHE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004097; Organic compounds; Organoheterocyclic compounds; Benzodiazepines; 1,4-benzodiazepines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018600.txt b/BAFG/MSBNK-BAFG-CSL23111018600.txt index f2342d1ab9f..567c4afc27f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018600.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018600.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C(=O)CN=C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C16H13ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3 CH$LINK: CAS 439-14-5 CH$LINK: INCHIKEY AAOVKJBEBIDNHE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004097; Organic compounds; Organoheterocyclic compounds; Benzodiazepines; 1,4-benzodiazepines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018601.txt b/BAFG/MSBNK-BAFG-CSL23111018601.txt index dd82b57997b..426c16c7a34 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018601.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018601.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C(=O)CN=C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C16H13ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3 CH$LINK: CAS 439-14-5 CH$LINK: INCHIKEY AAOVKJBEBIDNHE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004097; Organic compounds; Organoheterocyclic compounds; Benzodiazepines; 1,4-benzodiazepines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018602.txt b/BAFG/MSBNK-BAFG-CSL23111018602.txt index 931d0cf1d2d..1677876dc7d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018602.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018602.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C(=O)CN=C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C16H13ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3 CH$LINK: CAS 439-14-5 CH$LINK: INCHIKEY AAOVKJBEBIDNHE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004097; Organic compounds; Organoheterocyclic compounds; Benzodiazepines; 1,4-benzodiazepines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018603.txt b/BAFG/MSBNK-BAFG-CSL23111018603.txt index 63c8ac43859..40517c11b72 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018603.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018603.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C(=O)CN=C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C16H13ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3 CH$LINK: CAS 439-14-5 CH$LINK: INCHIKEY AAOVKJBEBIDNHE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004097; Organic compounds; Organoheterocyclic compounds; Benzodiazepines; 1,4-benzodiazepines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018604.txt b/BAFG/MSBNK-BAFG-CSL23111018604.txt index 75307a7a68e..eb9d039937f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018604.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018604.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C(=O)CN=C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C16H13ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3 CH$LINK: CAS 439-14-5 CH$LINK: INCHIKEY AAOVKJBEBIDNHE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004097; Organic compounds; Organoheterocyclic compounds; Benzodiazepines; 1,4-benzodiazepines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018605.txt b/BAFG/MSBNK-BAFG-CSL23111018605.txt index 952d9019afa..8cb6f7349ee 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018605.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018605.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C(=O)CN=C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C16H13ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3 CH$LINK: CAS 439-14-5 CH$LINK: INCHIKEY AAOVKJBEBIDNHE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004097; Organic compounds; Organoheterocyclic compounds; Benzodiazepines; 1,4-benzodiazepines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018606.txt b/BAFG/MSBNK-BAFG-CSL23111018606.txt index 6af5caa52ae..12819bf8172 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018606.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018606.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C(=O)CN=C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C16H13ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3 CH$LINK: CAS 439-14-5 CH$LINK: INCHIKEY AAOVKJBEBIDNHE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004097; Organic compounds; Organoheterocyclic compounds; Benzodiazepines; 1,4-benzodiazepines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018607.txt b/BAFG/MSBNK-BAFG-CSL23111018607.txt index 9a763cb67d3..88180753c1b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018607.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018607.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C(=O)CN=C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C16H13ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3 CH$LINK: CAS 439-14-5 CH$LINK: INCHIKEY AAOVKJBEBIDNHE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004097; Organic compounds; Organoheterocyclic compounds; Benzodiazepines; 1,4-benzodiazepines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018608.txt b/BAFG/MSBNK-BAFG-CSL23111018608.txt index 17c33530e9f..ab95c2ef68a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018608.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018608.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C(=O)CN=C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C16H13ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3 CH$LINK: CAS 439-14-5 CH$LINK: INCHIKEY AAOVKJBEBIDNHE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004097; Organic compounds; Organoheterocyclic compounds; Benzodiazepines; 1,4-benzodiazepines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018609.txt b/BAFG/MSBNK-BAFG-CSL23111018609.txt index be8676cb35a..dd7e4be46c8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018609.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018609.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C(=O)CN=C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C16H13ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3 CH$LINK: CAS 439-14-5 CH$LINK: INCHIKEY AAOVKJBEBIDNHE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004097; Organic compounds; Organoheterocyclic compounds; Benzodiazepines; 1,4-benzodiazepines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018610.txt b/BAFG/MSBNK-BAFG-CSL23111018610.txt index d4ff9bd5923..7e5d578a2b0 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018610.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018610.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C(=O)CN=C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C16H13ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3 CH$LINK: CAS 439-14-5 CH$LINK: INCHIKEY AAOVKJBEBIDNHE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004097; Organic compounds; Organoheterocyclic compounds; Benzodiazepines; 1,4-benzodiazepines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018611.txt b/BAFG/MSBNK-BAFG-CSL23111018611.txt index 9a841a5ed21..113676651f7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018611.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018611.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C(=O)CN=C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C16H13ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3 CH$LINK: CAS 439-14-5 CH$LINK: INCHIKEY AAOVKJBEBIDNHE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004097; Organic compounds; Organoheterocyclic compounds; Benzodiazepines; 1,4-benzodiazepines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018612.txt b/BAFG/MSBNK-BAFG-CSL23111018612.txt index 3d3a1941abe..827e2487a83 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018612.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018612.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C(=O)CN=C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C16H13ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3 CH$LINK: CAS 439-14-5 CH$LINK: INCHIKEY AAOVKJBEBIDNHE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004097; Organic compounds; Organoheterocyclic compounds; Benzodiazepines; 1,4-benzodiazepines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018613.txt b/BAFG/MSBNK-BAFG-CSL23111018613.txt index c8f894b8e4c..1b5329bbfc3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018613.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018613.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)C(=O)NC1=CC(=C(C=C1)[N+](=O)[O-])C(F)(F)F CH$IUPAC: InChI=1S/C11H11F3N2O3/c1-6(2)10(17)15-7-3-4-9(16(18)19)8(5-7)11(12,13)14/h3-6H,1-2H3,(H,15,17) CH$LINK: CAS 13311-84-7 CH$LINK: INCHIKEY MKXKFYHWDHIYRV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004551; Organic compounds; Benzenoids; Benzene and substituted derivatives; Trifluoromethylbenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018614.txt b/BAFG/MSBNK-BAFG-CSL23111018614.txt index 133d87a3a93..09e4a5e4b4b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018614.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018614.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)C(=O)NC1=CC(=C(C=C1)[N+](=O)[O-])C(F)(F)F CH$IUPAC: InChI=1S/C11H11F3N2O3/c1-6(2)10(17)15-7-3-4-9(16(18)19)8(5-7)11(12,13)14/h3-6H,1-2H3,(H,15,17) CH$LINK: CAS 13311-84-7 CH$LINK: INCHIKEY MKXKFYHWDHIYRV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004551; Organic compounds; Benzenoids; Benzene and substituted derivatives; Trifluoromethylbenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018615.txt b/BAFG/MSBNK-BAFG-CSL23111018615.txt index 8d63efb1a6f..891a9c3a4f8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018615.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018615.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)C(=O)NC1=CC(=C(C=C1)[N+](=O)[O-])C(F)(F)F CH$IUPAC: InChI=1S/C11H11F3N2O3/c1-6(2)10(17)15-7-3-4-9(16(18)19)8(5-7)11(12,13)14/h3-6H,1-2H3,(H,15,17) CH$LINK: CAS 13311-84-7 CH$LINK: INCHIKEY MKXKFYHWDHIYRV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004551; Organic compounds; Benzenoids; Benzene and substituted derivatives; Trifluoromethylbenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018616.txt b/BAFG/MSBNK-BAFG-CSL23111018616.txt index 2448b030b99..d68afbfaa0a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018616.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018616.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)C(=O)NC1=CC(=C(C=C1)[N+](=O)[O-])C(F)(F)F CH$IUPAC: InChI=1S/C11H11F3N2O3/c1-6(2)10(17)15-7-3-4-9(16(18)19)8(5-7)11(12,13)14/h3-6H,1-2H3,(H,15,17) CH$LINK: CAS 13311-84-7 CH$LINK: INCHIKEY MKXKFYHWDHIYRV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004551; Organic compounds; Benzenoids; Benzene and substituted derivatives; Trifluoromethylbenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018617.txt b/BAFG/MSBNK-BAFG-CSL23111018617.txt index b2c9ac17f65..2f0f98a0eef 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018617.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018617.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)C(=O)NC1=CC(=C(C=C1)[N+](=O)[O-])C(F)(F)F CH$IUPAC: InChI=1S/C11H11F3N2O3/c1-6(2)10(17)15-7-3-4-9(16(18)19)8(5-7)11(12,13)14/h3-6H,1-2H3,(H,15,17) CH$LINK: CAS 13311-84-7 CH$LINK: INCHIKEY MKXKFYHWDHIYRV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004551; Organic compounds; Benzenoids; Benzene and substituted derivatives; Trifluoromethylbenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018618.txt b/BAFG/MSBNK-BAFG-CSL23111018618.txt index 61bdb088ffc..6738366383a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018618.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018618.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)C(=O)NC1=CC(=C(C=C1)[N+](=O)[O-])C(F)(F)F CH$IUPAC: InChI=1S/C11H11F3N2O3/c1-6(2)10(17)15-7-3-4-9(16(18)19)8(5-7)11(12,13)14/h3-6H,1-2H3,(H,15,17) CH$LINK: CAS 13311-84-7 CH$LINK: INCHIKEY MKXKFYHWDHIYRV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004551; Organic compounds; Benzenoids; Benzene and substituted derivatives; Trifluoromethylbenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018619.txt b/BAFG/MSBNK-BAFG-CSL23111018619.txt index 26368fe191c..f4b7a6aa79b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018619.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018619.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)C(=O)NC1=CC(=C(C=C1)[N+](=O)[O-])C(F)(F)F CH$IUPAC: InChI=1S/C11H11F3N2O3/c1-6(2)10(17)15-7-3-4-9(16(18)19)8(5-7)11(12,13)14/h3-6H,1-2H3,(H,15,17) CH$LINK: CAS 13311-84-7 CH$LINK: INCHIKEY MKXKFYHWDHIYRV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004551; Organic compounds; Benzenoids; Benzene and substituted derivatives; Trifluoromethylbenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018620.txt b/BAFG/MSBNK-BAFG-CSL23111018620.txt index 8d936fa529c..0b861678bfa 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018620.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018620.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)C(=O)NC1=CC(=C(C=C1)[N+](=O)[O-])C(F)(F)F CH$IUPAC: InChI=1S/C11H11F3N2O3/c1-6(2)10(17)15-7-3-4-9(16(18)19)8(5-7)11(12,13)14/h3-6H,1-2H3,(H,15,17) CH$LINK: CAS 13311-84-7 CH$LINK: INCHIKEY MKXKFYHWDHIYRV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004551; Organic compounds; Benzenoids; Benzene and substituted derivatives; Trifluoromethylbenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018621.txt b/BAFG/MSBNK-BAFG-CSL23111018621.txt index 73f900ad429..a759c80cf0b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018621.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018621.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)C(=O)NC1=CC(=C(C=C1)[N+](=O)[O-])C(F)(F)F CH$IUPAC: InChI=1S/C11H11F3N2O3/c1-6(2)10(17)15-7-3-4-9(16(18)19)8(5-7)11(12,13)14/h3-6H,1-2H3,(H,15,17) CH$LINK: CAS 13311-84-7 CH$LINK: INCHIKEY MKXKFYHWDHIYRV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004551; Organic compounds; Benzenoids; Benzene and substituted derivatives; Trifluoromethylbenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018622.txt b/BAFG/MSBNK-BAFG-CSL23111018622.txt index 82cdfcc2ed7..b8449e116e0 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018622.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018622.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)C(=O)NC1=CC(=C(C=C1)[N+](=O)[O-])C(F)(F)F CH$IUPAC: InChI=1S/C11H11F3N2O3/c1-6(2)10(17)15-7-3-4-9(16(18)19)8(5-7)11(12,13)14/h3-6H,1-2H3,(H,15,17) CH$LINK: CAS 13311-84-7 CH$LINK: INCHIKEY MKXKFYHWDHIYRV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004551; Organic compounds; Benzenoids; Benzene and substituted derivatives; Trifluoromethylbenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018623.txt b/BAFG/MSBNK-BAFG-CSL23111018623.txt index d36150ee0ee..119058b746f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018623.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018623.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)C(=O)NC1=CC(=C(C=C1)[N+](=O)[O-])C(F)(F)F CH$IUPAC: InChI=1S/C11H11F3N2O3/c1-6(2)10(17)15-7-3-4-9(16(18)19)8(5-7)11(12,13)14/h3-6H,1-2H3,(H,15,17) CH$LINK: CAS 13311-84-7 CH$LINK: INCHIKEY MKXKFYHWDHIYRV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004551; Organic compounds; Benzenoids; Benzene and substituted derivatives; Trifluoromethylbenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018624.txt b/BAFG/MSBNK-BAFG-CSL23111018624.txt index 7986ba8598b..1371327d906 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018624.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018624.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)C(=O)NC1=CC(=C(C=C1)[N+](=O)[O-])C(F)(F)F CH$IUPAC: InChI=1S/C11H11F3N2O3/c1-6(2)10(17)15-7-3-4-9(16(18)19)8(5-7)11(12,13)14/h3-6H,1-2H3,(H,15,17) CH$LINK: CAS 13311-84-7 CH$LINK: INCHIKEY MKXKFYHWDHIYRV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004551; Organic compounds; Benzenoids; Benzene and substituted derivatives; Trifluoromethylbenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018625.txt b/BAFG/MSBNK-BAFG-CSL23111018625.txt index 372c8623824..9dc14eaa1a1 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018625.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018625.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)C(=O)NC1=CC(=C(C=C1)[N+](=O)[O-])C(F)(F)F CH$IUPAC: InChI=1S/C11H11F3N2O3/c1-6(2)10(17)15-7-3-4-9(16(18)19)8(5-7)11(12,13)14/h3-6H,1-2H3,(H,15,17) CH$LINK: CAS 13311-84-7 CH$LINK: INCHIKEY MKXKFYHWDHIYRV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004551; Organic compounds; Benzenoids; Benzene and substituted derivatives; Trifluoromethylbenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018626.txt b/BAFG/MSBNK-BAFG-CSL23111018626.txt index f7d28a44aec..c21d56a50dc 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018626.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018626.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)C(=O)NC1=CC(=C(C=C1)[N+](=O)[O-])C(F)(F)F CH$IUPAC: InChI=1S/C11H11F3N2O3/c1-6(2)10(17)15-7-3-4-9(16(18)19)8(5-7)11(12,13)14/h3-6H,1-2H3,(H,15,17) CH$LINK: CAS 13311-84-7 CH$LINK: INCHIKEY MKXKFYHWDHIYRV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004551; Organic compounds; Benzenoids; Benzene and substituted derivatives; Trifluoromethylbenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018627.txt b/BAFG/MSBNK-BAFG-CSL23111018627.txt index 46a02c96d46..705ba2f4896 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018627.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018627.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)C(=O)NC1=CC(=C(C=C1)[N+](=O)[O-])C(F)(F)F CH$IUPAC: InChI=1S/C11H11F3N2O3/c1-6(2)10(17)15-7-3-4-9(16(18)19)8(5-7)11(12,13)14/h3-6H,1-2H3,(H,15,17) CH$LINK: CAS 13311-84-7 CH$LINK: INCHIKEY MKXKFYHWDHIYRV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004551; Organic compounds; Benzenoids; Benzene and substituted derivatives; Trifluoromethylbenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018628.txt b/BAFG/MSBNK-BAFG-CSL23111018628.txt index 5983a0e447b..2ff50087ddb 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018628.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018628.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)C(=O)NC1=CC(=C(C=C1)[N+](=O)[O-])C(F)(F)F CH$IUPAC: InChI=1S/C11H11F3N2O3/c1-6(2)10(17)15-7-3-4-9(16(18)19)8(5-7)11(12,13)14/h3-6H,1-2H3,(H,15,17) CH$LINK: CAS 13311-84-7 CH$LINK: INCHIKEY MKXKFYHWDHIYRV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004551; Organic compounds; Benzenoids; Benzene and substituted derivatives; Trifluoromethylbenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018629.txt b/BAFG/MSBNK-BAFG-CSL23111018629.txt index 8e52c295a6f..b3ac1bbfc0e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018629.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018629.txt @@ -15,6 +15,7 @@ CH$SMILES: C1C(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])C(=N1)C3=CC=CC=C3Cl CH$IUPAC: InChI=1S/C15H10ClN3O3/c16-12-4-2-1-3-10(12)15-11-7-9(19(21)22)5-6-13(11)18-14(20)8-17-15/h1-7H,8H2,(H,18,20) CH$LINK: CAS 1622-61-3 CH$LINK: INCHIKEY DGBIGWXXNGSACT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004097; Organic compounds; Organoheterocyclic compounds; Benzodiazepines; 1,4-benzodiazepines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018630.txt b/BAFG/MSBNK-BAFG-CSL23111018630.txt index 2205f9d7b69..20dd00d9fc4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018630.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018630.txt @@ -15,6 +15,7 @@ CH$SMILES: C1C(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])C(=N1)C3=CC=CC=C3Cl CH$IUPAC: InChI=1S/C15H10ClN3O3/c16-12-4-2-1-3-10(12)15-11-7-9(19(21)22)5-6-13(11)18-14(20)8-17-15/h1-7H,8H2,(H,18,20) CH$LINK: CAS 1622-61-3 CH$LINK: INCHIKEY DGBIGWXXNGSACT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004097; Organic compounds; Organoheterocyclic compounds; Benzodiazepines; 1,4-benzodiazepines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018631.txt b/BAFG/MSBNK-BAFG-CSL23111018631.txt index 06fd0afa0bd..6eb0e8a2cc8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018631.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018631.txt @@ -15,6 +15,7 @@ CH$SMILES: C1C(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])C(=N1)C3=CC=CC=C3Cl CH$IUPAC: InChI=1S/C15H10ClN3O3/c16-12-4-2-1-3-10(12)15-11-7-9(19(21)22)5-6-13(11)18-14(20)8-17-15/h1-7H,8H2,(H,18,20) CH$LINK: CAS 1622-61-3 CH$LINK: INCHIKEY DGBIGWXXNGSACT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004097; Organic compounds; Organoheterocyclic compounds; Benzodiazepines; 1,4-benzodiazepines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018632.txt b/BAFG/MSBNK-BAFG-CSL23111018632.txt index 44df0b7fd6b..bfdf9d34d7f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018632.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018632.txt @@ -15,6 +15,7 @@ CH$SMILES: C1C(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])C(=N1)C3=CC=CC=C3Cl CH$IUPAC: InChI=1S/C15H10ClN3O3/c16-12-4-2-1-3-10(12)15-11-7-9(19(21)22)5-6-13(11)18-14(20)8-17-15/h1-7H,8H2,(H,18,20) CH$LINK: CAS 1622-61-3 CH$LINK: INCHIKEY DGBIGWXXNGSACT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004097; Organic compounds; Organoheterocyclic compounds; Benzodiazepines; 1,4-benzodiazepines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018633.txt b/BAFG/MSBNK-BAFG-CSL23111018633.txt index 07e5795705e..6b4725b7b43 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018633.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018633.txt @@ -15,6 +15,7 @@ CH$SMILES: C1C(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])C(=N1)C3=CC=CC=C3Cl CH$IUPAC: InChI=1S/C15H10ClN3O3/c16-12-4-2-1-3-10(12)15-11-7-9(19(21)22)5-6-13(11)18-14(20)8-17-15/h1-7H,8H2,(H,18,20) CH$LINK: CAS 1622-61-3 CH$LINK: INCHIKEY DGBIGWXXNGSACT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004097; Organic compounds; Organoheterocyclic compounds; Benzodiazepines; 1,4-benzodiazepines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018634.txt b/BAFG/MSBNK-BAFG-CSL23111018634.txt index 365dbd400ab..609b9772321 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018634.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018634.txt @@ -15,6 +15,7 @@ CH$SMILES: C1C(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])C(=N1)C3=CC=CC=C3Cl CH$IUPAC: InChI=1S/C15H10ClN3O3/c16-12-4-2-1-3-10(12)15-11-7-9(19(21)22)5-6-13(11)18-14(20)8-17-15/h1-7H,8H2,(H,18,20) CH$LINK: CAS 1622-61-3 CH$LINK: INCHIKEY DGBIGWXXNGSACT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004097; Organic compounds; Organoheterocyclic compounds; Benzodiazepines; 1,4-benzodiazepines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018635.txt b/BAFG/MSBNK-BAFG-CSL23111018635.txt index b6ee1011753..f1aae7cc664 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018635.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018635.txt @@ -15,6 +15,7 @@ CH$SMILES: C1C(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])C(=N1)C3=CC=CC=C3Cl CH$IUPAC: InChI=1S/C15H10ClN3O3/c16-12-4-2-1-3-10(12)15-11-7-9(19(21)22)5-6-13(11)18-14(20)8-17-15/h1-7H,8H2,(H,18,20) CH$LINK: CAS 1622-61-3 CH$LINK: INCHIKEY DGBIGWXXNGSACT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004097; Organic compounds; Organoheterocyclic compounds; Benzodiazepines; 1,4-benzodiazepines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018636.txt b/BAFG/MSBNK-BAFG-CSL23111018636.txt index d8497cf34cb..21c41037e7a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018636.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018636.txt @@ -15,6 +15,7 @@ CH$SMILES: C1C(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])C(=N1)C3=CC=CC=C3Cl CH$IUPAC: InChI=1S/C15H10ClN3O3/c16-12-4-2-1-3-10(12)15-11-7-9(19(21)22)5-6-13(11)18-14(20)8-17-15/h1-7H,8H2,(H,18,20) CH$LINK: CAS 1622-61-3 CH$LINK: INCHIKEY DGBIGWXXNGSACT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004097; Organic compounds; Organoheterocyclic compounds; Benzodiazepines; 1,4-benzodiazepines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018637.txt b/BAFG/MSBNK-BAFG-CSL23111018637.txt index 98ecc8672bc..157da393b68 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018637.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018637.txt @@ -15,6 +15,7 @@ CH$SMILES: C1C(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])C(=N1)C3=CC=CC=C3Cl CH$IUPAC: InChI=1S/C15H10ClN3O3/c16-12-4-2-1-3-10(12)15-11-7-9(19(21)22)5-6-13(11)18-14(20)8-17-15/h1-7H,8H2,(H,18,20) CH$LINK: CAS 1622-61-3 CH$LINK: INCHIKEY DGBIGWXXNGSACT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004097; Organic compounds; Organoheterocyclic compounds; Benzodiazepines; 1,4-benzodiazepines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018638.txt b/BAFG/MSBNK-BAFG-CSL23111018638.txt index 3cf93d58bb7..3d13344acac 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018638.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018638.txt @@ -15,6 +15,7 @@ CH$SMILES: C1C(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])C(=N1)C3=CC=CC=C3Cl CH$IUPAC: InChI=1S/C15H10ClN3O3/c16-12-4-2-1-3-10(12)15-11-7-9(19(21)22)5-6-13(11)18-14(20)8-17-15/h1-7H,8H2,(H,18,20) CH$LINK: CAS 1622-61-3 CH$LINK: INCHIKEY DGBIGWXXNGSACT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004097; Organic compounds; Organoheterocyclic compounds; Benzodiazepines; 1,4-benzodiazepines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018639.txt b/BAFG/MSBNK-BAFG-CSL23111018639.txt index 03346e245a4..7fd1e6dbad6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018639.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018639.txt @@ -15,6 +15,7 @@ CH$SMILES: C1C(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])C(=N1)C3=CC=CC=C3Cl CH$IUPAC: InChI=1S/C15H10ClN3O3/c16-12-4-2-1-3-10(12)15-11-7-9(19(21)22)5-6-13(11)18-14(20)8-17-15/h1-7H,8H2,(H,18,20) CH$LINK: CAS 1622-61-3 CH$LINK: INCHIKEY DGBIGWXXNGSACT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004097; Organic compounds; Organoheterocyclic compounds; Benzodiazepines; 1,4-benzodiazepines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018640.txt b/BAFG/MSBNK-BAFG-CSL23111018640.txt index 9f2047e6daa..289dea023c9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018640.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018640.txt @@ -15,6 +15,7 @@ CH$SMILES: C1C(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])C(=N1)C3=CC=CC=C3Cl CH$IUPAC: InChI=1S/C15H10ClN3O3/c16-12-4-2-1-3-10(12)15-11-7-9(19(21)22)5-6-13(11)18-14(20)8-17-15/h1-7H,8H2,(H,18,20) CH$LINK: CAS 1622-61-3 CH$LINK: INCHIKEY DGBIGWXXNGSACT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004097; Organic compounds; Organoheterocyclic compounds; Benzodiazepines; 1,4-benzodiazepines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018641.txt b/BAFG/MSBNK-BAFG-CSL23111018641.txt index b19b7e4c5aa..22372243955 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018641.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018641.txt @@ -15,6 +15,7 @@ CH$SMILES: C1C(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])C(=N1)C3=CC=CC=C3Cl CH$IUPAC: InChI=1S/C15H10ClN3O3/c16-12-4-2-1-3-10(12)15-11-7-9(19(21)22)5-6-13(11)18-14(20)8-17-15/h1-7H,8H2,(H,18,20) CH$LINK: CAS 1622-61-3 CH$LINK: INCHIKEY DGBIGWXXNGSACT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004097; Organic compounds; Organoheterocyclic compounds; Benzodiazepines; 1,4-benzodiazepines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018642.txt b/BAFG/MSBNK-BAFG-CSL23111018642.txt index 358098e304a..3e87e6b6386 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018642.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018642.txt @@ -15,6 +15,7 @@ CH$SMILES: C1C(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])C(=N1)C3=CC=CC=C3Cl CH$IUPAC: InChI=1S/C15H10ClN3O3/c16-12-4-2-1-3-10(12)15-11-7-9(19(21)22)5-6-13(11)18-14(20)8-17-15/h1-7H,8H2,(H,18,20) CH$LINK: CAS 1622-61-3 CH$LINK: INCHIKEY DGBIGWXXNGSACT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004097; Organic compounds; Organoheterocyclic compounds; Benzodiazepines; 1,4-benzodiazepines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018643.txt b/BAFG/MSBNK-BAFG-CSL23111018643.txt index 31be79f77dd..760ed2d7332 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018643.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018643.txt @@ -15,6 +15,7 @@ CH$SMILES: C1C(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])C(=N1)C3=CC=CC=C3Cl CH$IUPAC: InChI=1S/C15H10ClN3O3/c16-12-4-2-1-3-10(12)15-11-7-9(19(21)22)5-6-13(11)18-14(20)8-17-15/h1-7H,8H2,(H,18,20) CH$LINK: CAS 1622-61-3 CH$LINK: INCHIKEY DGBIGWXXNGSACT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004097; Organic compounds; Organoheterocyclic compounds; Benzodiazepines; 1,4-benzodiazepines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018644.txt b/BAFG/MSBNK-BAFG-CSL23111018644.txt index b1eb37b185a..9f81d0ffd8e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018644.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018644.txt @@ -15,6 +15,7 @@ CH$SMILES: C1C(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])C(=N1)C3=CC=CC=C3Cl CH$IUPAC: InChI=1S/C15H10ClN3O3/c16-12-4-2-1-3-10(12)15-11-7-9(19(21)22)5-6-13(11)18-14(20)8-17-15/h1-7H,8H2,(H,18,20) CH$LINK: CAS 1622-61-3 CH$LINK: INCHIKEY DGBIGWXXNGSACT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004097; Organic compounds; Organoheterocyclic compounds; Benzodiazepines; 1,4-benzodiazepines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018645.txt b/BAFG/MSBNK-BAFG-CSL23111018645.txt index 1ead70ff00e..ac9c2e3be7c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018645.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018645.txt @@ -15,6 +15,7 @@ CH$SMILES: C1C(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])C(=N1)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C15H11N3O3/c19-14-9-16-15(10-4-2-1-3-5-10)12-8-11(18(20)21)6-7-13(12)17-14/h1-8H,9H2,(H,17,19) CH$LINK: CAS 146-22-5 CH$LINK: INCHIKEY KJONHKAYOJNZEC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004097; Organic compounds; Organoheterocyclic compounds; Benzodiazepines; 1,4-benzodiazepines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018646.txt b/BAFG/MSBNK-BAFG-CSL23111018646.txt index e487e7e86cc..d50129fda0d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018646.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018646.txt @@ -15,6 +15,7 @@ CH$SMILES: C1C(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])C(=N1)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C15H11N3O3/c19-14-9-16-15(10-4-2-1-3-5-10)12-8-11(18(20)21)6-7-13(12)17-14/h1-8H,9H2,(H,17,19) CH$LINK: CAS 146-22-5 CH$LINK: INCHIKEY KJONHKAYOJNZEC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004097; Organic compounds; Organoheterocyclic compounds; Benzodiazepines; 1,4-benzodiazepines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018647.txt b/BAFG/MSBNK-BAFG-CSL23111018647.txt index d2ece8fe109..a0f3f9aff8b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018647.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018647.txt @@ -15,6 +15,7 @@ CH$SMILES: C1C(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])C(=N1)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C15H11N3O3/c19-14-9-16-15(10-4-2-1-3-5-10)12-8-11(18(20)21)6-7-13(12)17-14/h1-8H,9H2,(H,17,19) CH$LINK: CAS 146-22-5 CH$LINK: INCHIKEY KJONHKAYOJNZEC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004097; Organic compounds; Organoheterocyclic compounds; Benzodiazepines; 1,4-benzodiazepines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018648.txt b/BAFG/MSBNK-BAFG-CSL23111018648.txt index 3767ffef8b6..43fda7b5390 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018648.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018648.txt @@ -15,6 +15,7 @@ CH$SMILES: C1C(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])C(=N1)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C15H11N3O3/c19-14-9-16-15(10-4-2-1-3-5-10)12-8-11(18(20)21)6-7-13(12)17-14/h1-8H,9H2,(H,17,19) CH$LINK: CAS 146-22-5 CH$LINK: INCHIKEY KJONHKAYOJNZEC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004097; Organic compounds; Organoheterocyclic compounds; Benzodiazepines; 1,4-benzodiazepines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018649.txt b/BAFG/MSBNK-BAFG-CSL23111018649.txt index 9b87ca8c8e5..229be02812c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018649.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018649.txt @@ -15,6 +15,7 @@ CH$SMILES: C1C(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])C(=N1)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C15H11N3O3/c19-14-9-16-15(10-4-2-1-3-5-10)12-8-11(18(20)21)6-7-13(12)17-14/h1-8H,9H2,(H,17,19) CH$LINK: CAS 146-22-5 CH$LINK: INCHIKEY KJONHKAYOJNZEC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004097; Organic compounds; Organoheterocyclic compounds; Benzodiazepines; 1,4-benzodiazepines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018650.txt b/BAFG/MSBNK-BAFG-CSL23111018650.txt index d35a06c144b..6bca37672d8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018650.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018650.txt @@ -15,6 +15,7 @@ CH$SMILES: C1C(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])C(=N1)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C15H11N3O3/c19-14-9-16-15(10-4-2-1-3-5-10)12-8-11(18(20)21)6-7-13(12)17-14/h1-8H,9H2,(H,17,19) CH$LINK: CAS 146-22-5 CH$LINK: INCHIKEY KJONHKAYOJNZEC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004097; Organic compounds; Organoheterocyclic compounds; Benzodiazepines; 1,4-benzodiazepines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018651.txt b/BAFG/MSBNK-BAFG-CSL23111018651.txt index f9f329ae0a4..7331bac4425 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018651.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018651.txt @@ -15,6 +15,7 @@ CH$SMILES: C1C(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])C(=N1)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C15H11N3O3/c19-14-9-16-15(10-4-2-1-3-5-10)12-8-11(18(20)21)6-7-13(12)17-14/h1-8H,9H2,(H,17,19) CH$LINK: CAS 146-22-5 CH$LINK: INCHIKEY KJONHKAYOJNZEC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004097; Organic compounds; Organoheterocyclic compounds; Benzodiazepines; 1,4-benzodiazepines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018652.txt b/BAFG/MSBNK-BAFG-CSL23111018652.txt index ccf296c1352..fe9fee6344d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018652.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018652.txt @@ -15,6 +15,7 @@ CH$SMILES: C1C(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])C(=N1)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C15H11N3O3/c19-14-9-16-15(10-4-2-1-3-5-10)12-8-11(18(20)21)6-7-13(12)17-14/h1-8H,9H2,(H,17,19) CH$LINK: CAS 146-22-5 CH$LINK: INCHIKEY KJONHKAYOJNZEC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004097; Organic compounds; Organoheterocyclic compounds; Benzodiazepines; 1,4-benzodiazepines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018653.txt b/BAFG/MSBNK-BAFG-CSL23111018653.txt index ed272c489e0..1dfaa5e46a9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018653.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018653.txt @@ -15,6 +15,7 @@ CH$SMILES: C1C(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])C(=N1)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C15H11N3O3/c19-14-9-16-15(10-4-2-1-3-5-10)12-8-11(18(20)21)6-7-13(12)17-14/h1-8H,9H2,(H,17,19) CH$LINK: CAS 146-22-5 CH$LINK: INCHIKEY KJONHKAYOJNZEC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004097; Organic compounds; Organoheterocyclic compounds; Benzodiazepines; 1,4-benzodiazepines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018654.txt b/BAFG/MSBNK-BAFG-CSL23111018654.txt index e121f409a98..7bdbbcd4f6b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018654.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018654.txt @@ -15,6 +15,7 @@ CH$SMILES: C1C(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])C(=N1)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C15H11N3O3/c19-14-9-16-15(10-4-2-1-3-5-10)12-8-11(18(20)21)6-7-13(12)17-14/h1-8H,9H2,(H,17,19) CH$LINK: CAS 146-22-5 CH$LINK: INCHIKEY KJONHKAYOJNZEC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004097; Organic compounds; Organoheterocyclic compounds; Benzodiazepines; 1,4-benzodiazepines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018655.txt b/BAFG/MSBNK-BAFG-CSL23111018655.txt index d0839ea098c..680ca94972b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018655.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018655.txt @@ -15,6 +15,7 @@ CH$SMILES: C1C(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])C(=N1)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C15H11N3O3/c19-14-9-16-15(10-4-2-1-3-5-10)12-8-11(18(20)21)6-7-13(12)17-14/h1-8H,9H2,(H,17,19) CH$LINK: CAS 146-22-5 CH$LINK: INCHIKEY KJONHKAYOJNZEC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004097; Organic compounds; Organoheterocyclic compounds; Benzodiazepines; 1,4-benzodiazepines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018656.txt b/BAFG/MSBNK-BAFG-CSL23111018656.txt index 86ad8e50d35..ae53038d840 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018656.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018656.txt @@ -15,6 +15,7 @@ CH$SMILES: C1C(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])C(=N1)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C15H11N3O3/c19-14-9-16-15(10-4-2-1-3-5-10)12-8-11(18(20)21)6-7-13(12)17-14/h1-8H,9H2,(H,17,19) CH$LINK: CAS 146-22-5 CH$LINK: INCHIKEY KJONHKAYOJNZEC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004097; Organic compounds; Organoheterocyclic compounds; Benzodiazepines; 1,4-benzodiazepines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018657.txt b/BAFG/MSBNK-BAFG-CSL23111018657.txt index f8f23d984bc..78f7aeef8ec 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018657.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018657.txt @@ -15,6 +15,7 @@ CH$SMILES: C1C(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])C(=N1)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C15H11N3O3/c19-14-9-16-15(10-4-2-1-3-5-10)12-8-11(18(20)21)6-7-13(12)17-14/h1-8H,9H2,(H,17,19) CH$LINK: CAS 146-22-5 CH$LINK: INCHIKEY KJONHKAYOJNZEC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004097; Organic compounds; Organoheterocyclic compounds; Benzodiazepines; 1,4-benzodiazepines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018658.txt b/BAFG/MSBNK-BAFG-CSL23111018658.txt index 65416cde8c3..c582ef60175 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018658.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018658.txt @@ -15,6 +15,7 @@ CH$SMILES: C1C(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])C(=N1)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C15H11N3O3/c19-14-9-16-15(10-4-2-1-3-5-10)12-8-11(18(20)21)6-7-13(12)17-14/h1-8H,9H2,(H,17,19) CH$LINK: CAS 146-22-5 CH$LINK: INCHIKEY KJONHKAYOJNZEC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004097; Organic compounds; Organoheterocyclic compounds; Benzodiazepines; 1,4-benzodiazepines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018659.txt b/BAFG/MSBNK-BAFG-CSL23111018659.txt index abde8ee1753..1268d44ab47 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018659.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018659.txt @@ -15,6 +15,7 @@ CH$SMILES: C1C(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])C(=N1)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C15H11N3O3/c19-14-9-16-15(10-4-2-1-3-5-10)12-8-11(18(20)21)6-7-13(12)17-14/h1-8H,9H2,(H,17,19) CH$LINK: CAS 146-22-5 CH$LINK: INCHIKEY KJONHKAYOJNZEC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004097; Organic compounds; Organoheterocyclic compounds; Benzodiazepines; 1,4-benzodiazepines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018660.txt b/BAFG/MSBNK-BAFG-CSL23111018660.txt index 3d95af7503a..f6688005bc6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018660.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018660.txt @@ -15,6 +15,7 @@ CH$SMILES: C1C(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])C(=N1)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C15H11N3O3/c19-14-9-16-15(10-4-2-1-3-5-10)12-8-11(18(20)21)6-7-13(12)17-14/h1-8H,9H2,(H,17,19) CH$LINK: CAS 146-22-5 CH$LINK: INCHIKEY KJONHKAYOJNZEC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004097; Organic compounds; Organoheterocyclic compounds; Benzodiazepines; 1,4-benzodiazepines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018661.txt b/BAFG/MSBNK-BAFG-CSL23111018661.txt index d88025d1bed..128786cd217 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018661.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018661.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNC(C)CC1=CC2=C(C=C1)OCO2 CH$IUPAC: InChI=1S/C12H17NO2/c1-3-13-9(2)6-10-4-5-11-12(7-10)15-8-14-11/h4-5,7,9,13H,3,6,8H2,1-2H3 CH$LINK: CAS 82801-81-8 CH$LINK: INCHIKEY PVXVWWANJIWJOO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000296; Organic compounds; Organoheterocyclic compounds; Benzodioxoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018662.txt b/BAFG/MSBNK-BAFG-CSL23111018662.txt index 0f1c1351f29..ca071361a3a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018662.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018662.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNC(C)CC1=CC2=C(C=C1)OCO2 CH$IUPAC: InChI=1S/C12H17NO2/c1-3-13-9(2)6-10-4-5-11-12(7-10)15-8-14-11/h4-5,7,9,13H,3,6,8H2,1-2H3 CH$LINK: CAS 82801-81-8 CH$LINK: INCHIKEY PVXVWWANJIWJOO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000296; Organic compounds; Organoheterocyclic compounds; Benzodioxoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018663.txt b/BAFG/MSBNK-BAFG-CSL23111018663.txt index 66b2a3315f0..4c63e616527 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018663.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018663.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNC(C)CC1=CC2=C(C=C1)OCO2 CH$IUPAC: InChI=1S/C12H17NO2/c1-3-13-9(2)6-10-4-5-11-12(7-10)15-8-14-11/h4-5,7,9,13H,3,6,8H2,1-2H3 CH$LINK: CAS 82801-81-8 CH$LINK: INCHIKEY PVXVWWANJIWJOO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000296; Organic compounds; Organoheterocyclic compounds; Benzodioxoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018664.txt b/BAFG/MSBNK-BAFG-CSL23111018664.txt index de2f746ae66..13cef86aa3e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018664.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018664.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNC(C)CC1=CC2=C(C=C1)OCO2 CH$IUPAC: InChI=1S/C12H17NO2/c1-3-13-9(2)6-10-4-5-11-12(7-10)15-8-14-11/h4-5,7,9,13H,3,6,8H2,1-2H3 CH$LINK: CAS 82801-81-8 CH$LINK: INCHIKEY PVXVWWANJIWJOO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000296; Organic compounds; Organoheterocyclic compounds; Benzodioxoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018665.txt b/BAFG/MSBNK-BAFG-CSL23111018665.txt index 91e5480d077..3766082b918 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018665.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018665.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNC(C)CC1=CC2=C(C=C1)OCO2 CH$IUPAC: InChI=1S/C12H17NO2/c1-3-13-9(2)6-10-4-5-11-12(7-10)15-8-14-11/h4-5,7,9,13H,3,6,8H2,1-2H3 CH$LINK: CAS 82801-81-8 CH$LINK: INCHIKEY PVXVWWANJIWJOO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000296; Organic compounds; Organoheterocyclic compounds; Benzodioxoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018666.txt b/BAFG/MSBNK-BAFG-CSL23111018666.txt index 98ec4159f5f..6b0d47c7361 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018666.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018666.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNC(C)CC1=CC2=C(C=C1)OCO2 CH$IUPAC: InChI=1S/C12H17NO2/c1-3-13-9(2)6-10-4-5-11-12(7-10)15-8-14-11/h4-5,7,9,13H,3,6,8H2,1-2H3 CH$LINK: CAS 82801-81-8 CH$LINK: INCHIKEY PVXVWWANJIWJOO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000296; Organic compounds; Organoheterocyclic compounds; Benzodioxoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018667.txt b/BAFG/MSBNK-BAFG-CSL23111018667.txt index 86ed7918545..f18a06a4f24 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018667.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018667.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNC(C)CC1=CC2=C(C=C1)OCO2 CH$IUPAC: InChI=1S/C12H17NO2/c1-3-13-9(2)6-10-4-5-11-12(7-10)15-8-14-11/h4-5,7,9,13H,3,6,8H2,1-2H3 CH$LINK: CAS 82801-81-8 CH$LINK: INCHIKEY PVXVWWANJIWJOO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000296; Organic compounds; Organoheterocyclic compounds; Benzodioxoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018668.txt b/BAFG/MSBNK-BAFG-CSL23111018668.txt index 881492875dc..dfd679c176a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018668.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018668.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNC(C)CC1=CC2=C(C=C1)OCO2 CH$IUPAC: InChI=1S/C12H17NO2/c1-3-13-9(2)6-10-4-5-11-12(7-10)15-8-14-11/h4-5,7,9,13H,3,6,8H2,1-2H3 CH$LINK: CAS 82801-81-8 CH$LINK: INCHIKEY PVXVWWANJIWJOO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000296; Organic compounds; Organoheterocyclic compounds; Benzodioxoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018669.txt b/BAFG/MSBNK-BAFG-CSL23111018669.txt index f284ef37b09..c1b6df35d74 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018669.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018669.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNC(C)CC1=CC2=C(C=C1)OCO2 CH$IUPAC: InChI=1S/C12H17NO2/c1-3-13-9(2)6-10-4-5-11-12(7-10)15-8-14-11/h4-5,7,9,13H,3,6,8H2,1-2H3 CH$LINK: CAS 82801-81-8 CH$LINK: INCHIKEY PVXVWWANJIWJOO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000296; Organic compounds; Organoheterocyclic compounds; Benzodioxoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018670.txt b/BAFG/MSBNK-BAFG-CSL23111018670.txt index a879d884d48..f0bd41a87c0 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018670.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018670.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNC(C)CC1=CC2=C(C=C1)OCO2 CH$IUPAC: InChI=1S/C12H17NO2/c1-3-13-9(2)6-10-4-5-11-12(7-10)15-8-14-11/h4-5,7,9,13H,3,6,8H2,1-2H3 CH$LINK: CAS 82801-81-8 CH$LINK: INCHIKEY PVXVWWANJIWJOO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000296; Organic compounds; Organoheterocyclic compounds; Benzodioxoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018671.txt b/BAFG/MSBNK-BAFG-CSL23111018671.txt index 80699c47fad..7577c823ebc 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018671.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018671.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNC(C)CC1=CC2=C(C=C1)OCO2 CH$IUPAC: InChI=1S/C12H17NO2/c1-3-13-9(2)6-10-4-5-11-12(7-10)15-8-14-11/h4-5,7,9,13H,3,6,8H2,1-2H3 CH$LINK: CAS 82801-81-8 CH$LINK: INCHIKEY PVXVWWANJIWJOO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000296; Organic compounds; Organoheterocyclic compounds; Benzodioxoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018672.txt b/BAFG/MSBNK-BAFG-CSL23111018672.txt index f056faebbca..46df67c3e44 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018672.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018672.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNC(C)CC1=CC2=C(C=C1)OCO2 CH$IUPAC: InChI=1S/C12H17NO2/c1-3-13-9(2)6-10-4-5-11-12(7-10)15-8-14-11/h4-5,7,9,13H,3,6,8H2,1-2H3 CH$LINK: CAS 82801-81-8 CH$LINK: INCHIKEY PVXVWWANJIWJOO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000296; Organic compounds; Organoheterocyclic compounds; Benzodioxoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018673.txt b/BAFG/MSBNK-BAFG-CSL23111018673.txt index c0c52fd7cde..3ad311f61b1 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018673.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018673.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNC(C)CC1=CC2=C(C=C1)OCO2 CH$IUPAC: InChI=1S/C12H17NO2/c1-3-13-9(2)6-10-4-5-11-12(7-10)15-8-14-11/h4-5,7,9,13H,3,6,8H2,1-2H3 CH$LINK: CAS 82801-81-8 CH$LINK: INCHIKEY PVXVWWANJIWJOO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000296; Organic compounds; Organoheterocyclic compounds; Benzodioxoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018674.txt b/BAFG/MSBNK-BAFG-CSL23111018674.txt index 658b932598c..ce06a0fe5a4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018674.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018674.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNC(C)CC1=CC2=C(C=C1)OCO2 CH$IUPAC: InChI=1S/C12H17NO2/c1-3-13-9(2)6-10-4-5-11-12(7-10)15-8-14-11/h4-5,7,9,13H,3,6,8H2,1-2H3 CH$LINK: CAS 82801-81-8 CH$LINK: INCHIKEY PVXVWWANJIWJOO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000296; Organic compounds; Organoheterocyclic compounds; Benzodioxoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018675.txt b/BAFG/MSBNK-BAFG-CSL23111018675.txt index 8d9b0711242..b30dbe2cf12 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018675.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018675.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNC(C)CC1=CC2=C(C=C1)OCO2 CH$IUPAC: InChI=1S/C12H17NO2/c1-3-13-9(2)6-10-4-5-11-12(7-10)15-8-14-11/h4-5,7,9,13H,3,6,8H2,1-2H3 CH$LINK: CAS 82801-81-8 CH$LINK: INCHIKEY PVXVWWANJIWJOO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000296; Organic compounds; Organoheterocyclic compounds; Benzodioxoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018676.txt b/BAFG/MSBNK-BAFG-CSL23111018676.txt index 20803fbb999..0d69516149d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018676.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018676.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNC(C)CC1=CC2=C(C=C1)OCO2 CH$IUPAC: InChI=1S/C12H17NO2/c1-3-13-9(2)6-10-4-5-11-12(7-10)15-8-14-11/h4-5,7,9,13H,3,6,8H2,1-2H3 CH$LINK: CAS 82801-81-8 CH$LINK: INCHIKEY PVXVWWANJIWJOO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000296; Organic compounds; Organoheterocyclic compounds; Benzodioxoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018677.txt b/BAFG/MSBNK-BAFG-CSL23111018677.txt index 8075a803b02..916054f5c32 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018677.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018677.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(CC1=CC2=C(C=C1)OCO2)NC CH$IUPAC: InChI=1S/C11H15NO2/c1-8(12-2)5-9-3-4-10-11(6-9)14-7-13-10/h3-4,6,8,12H,5,7H2,1-2H3 CH$LINK: CAS 42542-10-9 CH$LINK: INCHIKEY SHXWCVYOXRDMCX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000296; Organic compounds; Organoheterocyclic compounds; Benzodioxoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018678.txt b/BAFG/MSBNK-BAFG-CSL23111018678.txt index 3e33520a404..22b7c4b1a65 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018678.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018678.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(CC1=CC2=C(C=C1)OCO2)NC CH$IUPAC: InChI=1S/C11H15NO2/c1-8(12-2)5-9-3-4-10-11(6-9)14-7-13-10/h3-4,6,8,12H,5,7H2,1-2H3 CH$LINK: CAS 42542-10-9 CH$LINK: INCHIKEY SHXWCVYOXRDMCX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000296; Organic compounds; Organoheterocyclic compounds; Benzodioxoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018679.txt b/BAFG/MSBNK-BAFG-CSL23111018679.txt index d7f3e410f50..07866041ef8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018679.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018679.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(CC1=CC2=C(C=C1)OCO2)NC CH$IUPAC: InChI=1S/C11H15NO2/c1-8(12-2)5-9-3-4-10-11(6-9)14-7-13-10/h3-4,6,8,12H,5,7H2,1-2H3 CH$LINK: CAS 42542-10-9 CH$LINK: INCHIKEY SHXWCVYOXRDMCX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000296; Organic compounds; Organoheterocyclic compounds; Benzodioxoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018680.txt b/BAFG/MSBNK-BAFG-CSL23111018680.txt index 9e525c6a623..bc9bbf21a1a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018680.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018680.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(CC1=CC2=C(C=C1)OCO2)NC CH$IUPAC: InChI=1S/C11H15NO2/c1-8(12-2)5-9-3-4-10-11(6-9)14-7-13-10/h3-4,6,8,12H,5,7H2,1-2H3 CH$LINK: CAS 42542-10-9 CH$LINK: INCHIKEY SHXWCVYOXRDMCX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000296; Organic compounds; Organoheterocyclic compounds; Benzodioxoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018681.txt b/BAFG/MSBNK-BAFG-CSL23111018681.txt index 57409ab5af4..3ba9737fe0e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018681.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018681.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(CC1=CC2=C(C=C1)OCO2)NC CH$IUPAC: InChI=1S/C11H15NO2/c1-8(12-2)5-9-3-4-10-11(6-9)14-7-13-10/h3-4,6,8,12H,5,7H2,1-2H3 CH$LINK: CAS 42542-10-9 CH$LINK: INCHIKEY SHXWCVYOXRDMCX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000296; Organic compounds; Organoheterocyclic compounds; Benzodioxoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018682.txt b/BAFG/MSBNK-BAFG-CSL23111018682.txt index 8aea4e580ca..ff6899e08a4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018682.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018682.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(CC1=CC2=C(C=C1)OCO2)NC CH$IUPAC: InChI=1S/C11H15NO2/c1-8(12-2)5-9-3-4-10-11(6-9)14-7-13-10/h3-4,6,8,12H,5,7H2,1-2H3 CH$LINK: CAS 42542-10-9 CH$LINK: INCHIKEY SHXWCVYOXRDMCX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000296; Organic compounds; Organoheterocyclic compounds; Benzodioxoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018683.txt b/BAFG/MSBNK-BAFG-CSL23111018683.txt index c69bccc097e..cf84e0427a1 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018683.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018683.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(CC1=CC2=C(C=C1)OCO2)NC CH$IUPAC: InChI=1S/C11H15NO2/c1-8(12-2)5-9-3-4-10-11(6-9)14-7-13-10/h3-4,6,8,12H,5,7H2,1-2H3 CH$LINK: CAS 42542-10-9 CH$LINK: INCHIKEY SHXWCVYOXRDMCX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000296; Organic compounds; Organoheterocyclic compounds; Benzodioxoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018684.txt b/BAFG/MSBNK-BAFG-CSL23111018684.txt index a0906ace67a..d4d84713654 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018684.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018684.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(CC1=CC2=C(C=C1)OCO2)NC CH$IUPAC: InChI=1S/C11H15NO2/c1-8(12-2)5-9-3-4-10-11(6-9)14-7-13-10/h3-4,6,8,12H,5,7H2,1-2H3 CH$LINK: CAS 42542-10-9 CH$LINK: INCHIKEY SHXWCVYOXRDMCX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000296; Organic compounds; Organoheterocyclic compounds; Benzodioxoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018685.txt b/BAFG/MSBNK-BAFG-CSL23111018685.txt index d19e9b389be..fd2cc5c96d7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018685.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018685.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(CC1=CC2=C(C=C1)OCO2)NC CH$IUPAC: InChI=1S/C11H15NO2/c1-8(12-2)5-9-3-4-10-11(6-9)14-7-13-10/h3-4,6,8,12H,5,7H2,1-2H3 CH$LINK: CAS 42542-10-9 CH$LINK: INCHIKEY SHXWCVYOXRDMCX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000296; Organic compounds; Organoheterocyclic compounds; Benzodioxoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018686.txt b/BAFG/MSBNK-BAFG-CSL23111018686.txt index 54f5eb6a28b..9914cc0f341 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018686.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018686.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(CC1=CC2=C(C=C1)OCO2)NC CH$IUPAC: InChI=1S/C11H15NO2/c1-8(12-2)5-9-3-4-10-11(6-9)14-7-13-10/h3-4,6,8,12H,5,7H2,1-2H3 CH$LINK: CAS 42542-10-9 CH$LINK: INCHIKEY SHXWCVYOXRDMCX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000296; Organic compounds; Organoheterocyclic compounds; Benzodioxoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018687.txt b/BAFG/MSBNK-BAFG-CSL23111018687.txt index 3ce99c3c604..5cb7b6cb851 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018687.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018687.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(CC1=CC2=C(C=C1)OCO2)NC CH$IUPAC: InChI=1S/C11H15NO2/c1-8(12-2)5-9-3-4-10-11(6-9)14-7-13-10/h3-4,6,8,12H,5,7H2,1-2H3 CH$LINK: CAS 42542-10-9 CH$LINK: INCHIKEY SHXWCVYOXRDMCX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000296; Organic compounds; Organoheterocyclic compounds; Benzodioxoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018688.txt b/BAFG/MSBNK-BAFG-CSL23111018688.txt index eba6d9fa15d..75766e4ad0e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018688.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018688.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(CC1=CC2=C(C=C1)OCO2)NC CH$IUPAC: InChI=1S/C11H15NO2/c1-8(12-2)5-9-3-4-10-11(6-9)14-7-13-10/h3-4,6,8,12H,5,7H2,1-2H3 CH$LINK: CAS 42542-10-9 CH$LINK: INCHIKEY SHXWCVYOXRDMCX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000296; Organic compounds; Organoheterocyclic compounds; Benzodioxoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018689.txt b/BAFG/MSBNK-BAFG-CSL23111018689.txt index b495fea9bf7..0f5c3d09102 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018689.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018689.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(CC1=CC2=C(C=C1)OCO2)NC CH$IUPAC: InChI=1S/C11H15NO2/c1-8(12-2)5-9-3-4-10-11(6-9)14-7-13-10/h3-4,6,8,12H,5,7H2,1-2H3 CH$LINK: CAS 42542-10-9 CH$LINK: INCHIKEY SHXWCVYOXRDMCX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000296; Organic compounds; Organoheterocyclic compounds; Benzodioxoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018690.txt b/BAFG/MSBNK-BAFG-CSL23111018690.txt index 66b78b0fa76..c599c9e86f9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018690.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018690.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(CC1=CC2=C(C=C1)OCO2)NC CH$IUPAC: InChI=1S/C11H15NO2/c1-8(12-2)5-9-3-4-10-11(6-9)14-7-13-10/h3-4,6,8,12H,5,7H2,1-2H3 CH$LINK: CAS 42542-10-9 CH$LINK: INCHIKEY SHXWCVYOXRDMCX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000296; Organic compounds; Organoheterocyclic compounds; Benzodioxoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018691.txt b/BAFG/MSBNK-BAFG-CSL23111018691.txt index b4337449e7f..fd7cc5bf8e7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018691.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018691.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(CC1=CC2=C(C=C1)OCO2)NC CH$IUPAC: InChI=1S/C11H15NO2/c1-8(12-2)5-9-3-4-10-11(6-9)14-7-13-10/h3-4,6,8,12H,5,7H2,1-2H3 CH$LINK: CAS 42542-10-9 CH$LINK: INCHIKEY SHXWCVYOXRDMCX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000296; Organic compounds; Organoheterocyclic compounds; Benzodioxoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018692.txt b/BAFG/MSBNK-BAFG-CSL23111018692.txt index 6ec9b59d79c..b44ba671756 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018692.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018692.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(CC1=CC2=C(C=C1)OCO2)NC CH$IUPAC: InChI=1S/C11H15NO2/c1-8(12-2)5-9-3-4-10-11(6-9)14-7-13-10/h3-4,6,8,12H,5,7H2,1-2H3 CH$LINK: CAS 42542-10-9 CH$LINK: INCHIKEY SHXWCVYOXRDMCX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000296; Organic compounds; Organoheterocyclic compounds; Benzodioxoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018693.txt b/BAFG/MSBNK-BAFG-CSL23111018693.txt index e69593a1c09..df2ca9131a4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018693.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018693.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(=CC=C1)C)N(C(C)C(=O)OC)C(=O)CC2=CC=CC=C2 CH$IUPAC: InChI=1S/C20H23NO3/c1-14-9-8-10-15(2)19(14)21(16(3)20(23)24-4)18(22)13-17-11-6-5-7-12-17/h5-12,16H,13H2,1-4H3 CH$LINK: CAS 71626-11-4 CH$LINK: INCHIKEY CJPQIRJHIZUAQP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018694.txt b/BAFG/MSBNK-BAFG-CSL23111018694.txt index 3f8914535fd..93c39822705 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018694.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018694.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(=CC=C1)C)N(C(C)C(=O)OC)C(=O)CC2=CC=CC=C2 CH$IUPAC: InChI=1S/C20H23NO3/c1-14-9-8-10-15(2)19(14)21(16(3)20(23)24-4)18(22)13-17-11-6-5-7-12-17/h5-12,16H,13H2,1-4H3 CH$LINK: CAS 71626-11-4 CH$LINK: INCHIKEY CJPQIRJHIZUAQP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018695.txt b/BAFG/MSBNK-BAFG-CSL23111018695.txt index 91f6229c8f9..0630916c66c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018695.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018695.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(=CC=C1)C)N(C(C)C(=O)OC)C(=O)CC2=CC=CC=C2 CH$IUPAC: InChI=1S/C20H23NO3/c1-14-9-8-10-15(2)19(14)21(16(3)20(23)24-4)18(22)13-17-11-6-5-7-12-17/h5-12,16H,13H2,1-4H3 CH$LINK: CAS 71626-11-4 CH$LINK: INCHIKEY CJPQIRJHIZUAQP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018696.txt b/BAFG/MSBNK-BAFG-CSL23111018696.txt index 3d1d3de2156..1e8d9d1cd4f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018696.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018696.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(=CC=C1)C)N(C(C)C(=O)OC)C(=O)CC2=CC=CC=C2 CH$IUPAC: InChI=1S/C20H23NO3/c1-14-9-8-10-15(2)19(14)21(16(3)20(23)24-4)18(22)13-17-11-6-5-7-12-17/h5-12,16H,13H2,1-4H3 CH$LINK: CAS 71626-11-4 CH$LINK: INCHIKEY CJPQIRJHIZUAQP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018697.txt b/BAFG/MSBNK-BAFG-CSL23111018697.txt index cc503e277c1..70c83c7c2e4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018697.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018697.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(=CC=C1)C)N(C(C)C(=O)OC)C(=O)CC2=CC=CC=C2 CH$IUPAC: InChI=1S/C20H23NO3/c1-14-9-8-10-15(2)19(14)21(16(3)20(23)24-4)18(22)13-17-11-6-5-7-12-17/h5-12,16H,13H2,1-4H3 CH$LINK: CAS 71626-11-4 CH$LINK: INCHIKEY CJPQIRJHIZUAQP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018698.txt b/BAFG/MSBNK-BAFG-CSL23111018698.txt index 6a2803ced84..cd0357c5e9b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018698.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018698.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(=CC=C1)C)N(C(C)C(=O)OC)C(=O)CC2=CC=CC=C2 CH$IUPAC: InChI=1S/C20H23NO3/c1-14-9-8-10-15(2)19(14)21(16(3)20(23)24-4)18(22)13-17-11-6-5-7-12-17/h5-12,16H,13H2,1-4H3 CH$LINK: CAS 71626-11-4 CH$LINK: INCHIKEY CJPQIRJHIZUAQP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018699.txt b/BAFG/MSBNK-BAFG-CSL23111018699.txt index d9db97cfc7b..d78cf30b879 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018699.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018699.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(=CC=C1)C)N(C(C)C(=O)OC)C(=O)CC2=CC=CC=C2 CH$IUPAC: InChI=1S/C20H23NO3/c1-14-9-8-10-15(2)19(14)21(16(3)20(23)24-4)18(22)13-17-11-6-5-7-12-17/h5-12,16H,13H2,1-4H3 CH$LINK: CAS 71626-11-4 CH$LINK: INCHIKEY CJPQIRJHIZUAQP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018700.txt b/BAFG/MSBNK-BAFG-CSL23111018700.txt index dc06fb8e9cc..cc6cc440bc9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018700.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018700.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(=CC=C1)C)N(C(C)C(=O)OC)C(=O)CC2=CC=CC=C2 CH$IUPAC: InChI=1S/C20H23NO3/c1-14-9-8-10-15(2)19(14)21(16(3)20(23)24-4)18(22)13-17-11-6-5-7-12-17/h5-12,16H,13H2,1-4H3 CH$LINK: CAS 71626-11-4 CH$LINK: INCHIKEY CJPQIRJHIZUAQP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018701.txt b/BAFG/MSBNK-BAFG-CSL23111018701.txt index d8fc2e031f3..742ac895a92 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018701.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018701.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(=CC=C1)C)N(C(C)C(=O)OC)C(=O)CC2=CC=CC=C2 CH$IUPAC: InChI=1S/C20H23NO3/c1-14-9-8-10-15(2)19(14)21(16(3)20(23)24-4)18(22)13-17-11-6-5-7-12-17/h5-12,16H,13H2,1-4H3 CH$LINK: CAS 71626-11-4 CH$LINK: INCHIKEY CJPQIRJHIZUAQP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018702.txt b/BAFG/MSBNK-BAFG-CSL23111018702.txt index 6fde0a41825..30558a128c8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018702.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018702.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(=CC=C1)C)N(C(C)C(=O)OC)C(=O)CC2=CC=CC=C2 CH$IUPAC: InChI=1S/C20H23NO3/c1-14-9-8-10-15(2)19(14)21(16(3)20(23)24-4)18(22)13-17-11-6-5-7-12-17/h5-12,16H,13H2,1-4H3 CH$LINK: CAS 71626-11-4 CH$LINK: INCHIKEY CJPQIRJHIZUAQP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018703.txt b/BAFG/MSBNK-BAFG-CSL23111018703.txt index 916a449af43..7e3052fc03e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018703.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018703.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(=CC=C1)C)N(C(C)C(=O)OC)C(=O)CC2=CC=CC=C2 CH$IUPAC: InChI=1S/C20H23NO3/c1-14-9-8-10-15(2)19(14)21(16(3)20(23)24-4)18(22)13-17-11-6-5-7-12-17/h5-12,16H,13H2,1-4H3 CH$LINK: CAS 71626-11-4 CH$LINK: INCHIKEY CJPQIRJHIZUAQP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018704.txt b/BAFG/MSBNK-BAFG-CSL23111018704.txt index 07b4c29c6ac..d57e6f60854 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018704.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018704.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(=CC=C1)C)N(C(C)C(=O)OC)C(=O)CC2=CC=CC=C2 CH$IUPAC: InChI=1S/C20H23NO3/c1-14-9-8-10-15(2)19(14)21(16(3)20(23)24-4)18(22)13-17-11-6-5-7-12-17/h5-12,16H,13H2,1-4H3 CH$LINK: CAS 71626-11-4 CH$LINK: INCHIKEY CJPQIRJHIZUAQP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018705.txt b/BAFG/MSBNK-BAFG-CSL23111018705.txt index e064faa4d3b..8d808bc0b79 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018705.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018705.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(=CC=C1)C)N(C(C)C(=O)OC)C(=O)CC2=CC=CC=C2 CH$IUPAC: InChI=1S/C20H23NO3/c1-14-9-8-10-15(2)19(14)21(16(3)20(23)24-4)18(22)13-17-11-6-5-7-12-17/h5-12,16H,13H2,1-4H3 CH$LINK: CAS 71626-11-4 CH$LINK: INCHIKEY CJPQIRJHIZUAQP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018706.txt b/BAFG/MSBNK-BAFG-CSL23111018706.txt index b083c2fb319..d8410bc4a10 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018706.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018706.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(=CC=C1)C)N(C(C)C(=O)OC)C(=O)CC2=CC=CC=C2 CH$IUPAC: InChI=1S/C20H23NO3/c1-14-9-8-10-15(2)19(14)21(16(3)20(23)24-4)18(22)13-17-11-6-5-7-12-17/h5-12,16H,13H2,1-4H3 CH$LINK: CAS 71626-11-4 CH$LINK: INCHIKEY CJPQIRJHIZUAQP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018707.txt b/BAFG/MSBNK-BAFG-CSL23111018707.txt index 761a25a4dda..6d8a6bc57d8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018707.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018707.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(=CC=C1)C)N(C(C)C(=O)OC)C(=O)CC2=CC=CC=C2 CH$IUPAC: InChI=1S/C20H23NO3/c1-14-9-8-10-15(2)19(14)21(16(3)20(23)24-4)18(22)13-17-11-6-5-7-12-17/h5-12,16H,13H2,1-4H3 CH$LINK: CAS 71626-11-4 CH$LINK: INCHIKEY CJPQIRJHIZUAQP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018708.txt b/BAFG/MSBNK-BAFG-CSL23111018708.txt index fa3168bcd58..df0907a765a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018708.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018708.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C(=CC=C1)C)N(C(C)C(=O)OC)C(=O)CC2=CC=CC=C2 CH$IUPAC: InChI=1S/C20H23NO3/c1-14-9-8-10-15(2)19(14)21(16(3)20(23)24-4)18(22)13-17-11-6-5-7-12-17/h5-12,16H,13H2,1-4H3 CH$LINK: CAS 71626-11-4 CH$LINK: INCHIKEY CJPQIRJHIZUAQP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018709.txt b/BAFG/MSBNK-BAFG-CSL23111018709.txt index 9344ac1ae9b..90e21c57e21 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018709.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018709.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)CC(C1=CC=CC=C1)C2=C(C3=CC=CC=C3OC2=O)O CH$IUPAC: InChI=1S/C19H16O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,15,21H,11H2,1H3 CH$LINK: CAS 81-81-2 CH$LINK: INCHIKEY PJVWKTKQMONHTI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002908; Organic compounds; Phenylpropanoids and polyketides; Coumarins and derivatives; Hydroxycoumarins AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018710.txt b/BAFG/MSBNK-BAFG-CSL23111018710.txt index 160b2992edb..b4eced26899 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018710.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018710.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)CC(C1=CC=CC=C1)C2=C(C3=CC=CC=C3OC2=O)O CH$IUPAC: InChI=1S/C19H16O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,15,21H,11H2,1H3 CH$LINK: CAS 81-81-2 CH$LINK: INCHIKEY PJVWKTKQMONHTI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002908; Organic compounds; Phenylpropanoids and polyketides; Coumarins and derivatives; Hydroxycoumarins AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018711.txt b/BAFG/MSBNK-BAFG-CSL23111018711.txt index 350f860a348..37e7c02101a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018711.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018711.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)CC(C1=CC=CC=C1)C2=C(C3=CC=CC=C3OC2=O)O CH$IUPAC: InChI=1S/C19H16O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,15,21H,11H2,1H3 CH$LINK: CAS 81-81-2 CH$LINK: INCHIKEY PJVWKTKQMONHTI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002908; Organic compounds; Phenylpropanoids and polyketides; Coumarins and derivatives; Hydroxycoumarins AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018712.txt b/BAFG/MSBNK-BAFG-CSL23111018712.txt index 04f620a1685..0b745fd09a1 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018712.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018712.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)CC(C1=CC=CC=C1)C2=C(C3=CC=CC=C3OC2=O)O CH$IUPAC: InChI=1S/C19H16O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,15,21H,11H2,1H3 CH$LINK: CAS 81-81-2 CH$LINK: INCHIKEY PJVWKTKQMONHTI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002908; Organic compounds; Phenylpropanoids and polyketides; Coumarins and derivatives; Hydroxycoumarins AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018713.txt b/BAFG/MSBNK-BAFG-CSL23111018713.txt index 6444bbf0e8a..c1429f9de51 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018713.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018713.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)CC(C1=CC=CC=C1)C2=C(C3=CC=CC=C3OC2=O)O CH$IUPAC: InChI=1S/C19H16O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,15,21H,11H2,1H3 CH$LINK: CAS 81-81-2 CH$LINK: INCHIKEY PJVWKTKQMONHTI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002908; Organic compounds; Phenylpropanoids and polyketides; Coumarins and derivatives; Hydroxycoumarins AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018714.txt b/BAFG/MSBNK-BAFG-CSL23111018714.txt index e28416d276b..461de0098ca 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018714.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018714.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)CC(C1=CC=CC=C1)C2=C(C3=CC=CC=C3OC2=O)O CH$IUPAC: InChI=1S/C19H16O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,15,21H,11H2,1H3 CH$LINK: CAS 81-81-2 CH$LINK: INCHIKEY PJVWKTKQMONHTI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002908; Organic compounds; Phenylpropanoids and polyketides; Coumarins and derivatives; Hydroxycoumarins AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018715.txt b/BAFG/MSBNK-BAFG-CSL23111018715.txt index 866bc63edbf..40f53f2a885 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018715.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018715.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)CC(C1=CC=CC=C1)C2=C(C3=CC=CC=C3OC2=O)O CH$IUPAC: InChI=1S/C19H16O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,15,21H,11H2,1H3 CH$LINK: CAS 81-81-2 CH$LINK: INCHIKEY PJVWKTKQMONHTI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002908; Organic compounds; Phenylpropanoids and polyketides; Coumarins and derivatives; Hydroxycoumarins AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018716.txt b/BAFG/MSBNK-BAFG-CSL23111018716.txt index 991610ccac8..3d5c2e42ee6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018716.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018716.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)CC(C1=CC=CC=C1)C2=C(C3=CC=CC=C3OC2=O)O CH$IUPAC: InChI=1S/C19H16O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,15,21H,11H2,1H3 CH$LINK: CAS 81-81-2 CH$LINK: INCHIKEY PJVWKTKQMONHTI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002908; Organic compounds; Phenylpropanoids and polyketides; Coumarins and derivatives; Hydroxycoumarins AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018717.txt b/BAFG/MSBNK-BAFG-CSL23111018717.txt index 2b273976ca2..b761df2a63f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018717.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018717.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)CC(C1=CC=CC=C1)C2=C(C3=CC=CC=C3OC2=O)O CH$IUPAC: InChI=1S/C19H16O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,15,21H,11H2,1H3 CH$LINK: CAS 81-81-2 CH$LINK: INCHIKEY PJVWKTKQMONHTI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002908; Organic compounds; Phenylpropanoids and polyketides; Coumarins and derivatives; Hydroxycoumarins AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018718.txt b/BAFG/MSBNK-BAFG-CSL23111018718.txt index 5a7450db378..ccb6f76efae 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018718.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018718.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)CC(C1=CC=CC=C1)C2=C(C3=CC=CC=C3OC2=O)O CH$IUPAC: InChI=1S/C19H16O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,15,21H,11H2,1H3 CH$LINK: CAS 81-81-2 CH$LINK: INCHIKEY PJVWKTKQMONHTI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002908; Organic compounds; Phenylpropanoids and polyketides; Coumarins and derivatives; Hydroxycoumarins AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018719.txt b/BAFG/MSBNK-BAFG-CSL23111018719.txt index 679826a2cdb..e93f4c53944 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018719.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018719.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)CC(C1=CC=CC=C1)C2=C(C3=CC=CC=C3OC2=O)O CH$IUPAC: InChI=1S/C19H16O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,15,21H,11H2,1H3 CH$LINK: CAS 81-81-2 CH$LINK: INCHIKEY PJVWKTKQMONHTI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002908; Organic compounds; Phenylpropanoids and polyketides; Coumarins and derivatives; Hydroxycoumarins AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018720.txt b/BAFG/MSBNK-BAFG-CSL23111018720.txt index 00a410063ea..4200c73116a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018720.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018720.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)CC(C1=CC=CC=C1)C2=C(C3=CC=CC=C3OC2=O)O CH$IUPAC: InChI=1S/C19H16O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,15,21H,11H2,1H3 CH$LINK: CAS 81-81-2 CH$LINK: INCHIKEY PJVWKTKQMONHTI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002908; Organic compounds; Phenylpropanoids and polyketides; Coumarins and derivatives; Hydroxycoumarins AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018721.txt b/BAFG/MSBNK-BAFG-CSL23111018721.txt index 458a50f89bc..3e5e589a688 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018721.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018721.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)CC(C1=CC=CC=C1)C2=C(C3=CC=CC=C3OC2=O)O CH$IUPAC: InChI=1S/C19H16O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,15,21H,11H2,1H3 CH$LINK: CAS 81-81-2 CH$LINK: INCHIKEY PJVWKTKQMONHTI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002908; Organic compounds; Phenylpropanoids and polyketides; Coumarins and derivatives; Hydroxycoumarins AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018722.txt b/BAFG/MSBNK-BAFG-CSL23111018722.txt index 2e377ff8232..0e55b89a5b3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018722.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018722.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)CC(C1=CC=CC=C1)C2=C(C3=CC=CC=C3OC2=O)O CH$IUPAC: InChI=1S/C19H16O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,15,21H,11H2,1H3 CH$LINK: CAS 81-81-2 CH$LINK: INCHIKEY PJVWKTKQMONHTI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002908; Organic compounds; Phenylpropanoids and polyketides; Coumarins and derivatives; Hydroxycoumarins AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018723.txt b/BAFG/MSBNK-BAFG-CSL23111018723.txt index 5de4891d28d..fff40d90be5 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018723.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018723.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)CC(C1=CC=CC=C1)C2=C(C3=CC=CC=C3OC2=O)O CH$IUPAC: InChI=1S/C19H16O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,15,21H,11H2,1H3 CH$LINK: CAS 81-81-2 CH$LINK: INCHIKEY PJVWKTKQMONHTI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002908; Organic compounds; Phenylpropanoids and polyketides; Coumarins and derivatives; Hydroxycoumarins AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018724.txt b/BAFG/MSBNK-BAFG-CSL23111018724.txt index de41ad27c7f..7a9bf83b6e1 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018724.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018724.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)CC(C1=CC=CC=C1)C2=C(C3=CC=CC=C3OC2=O)O CH$IUPAC: InChI=1S/C19H16O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,15,21H,11H2,1H3 CH$LINK: CAS 81-81-2 CH$LINK: INCHIKEY PJVWKTKQMONHTI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002908; Organic compounds; Phenylpropanoids and polyketides; Coumarins and derivatives; Hydroxycoumarins AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018725.txt b/BAFG/MSBNK-BAFG-CSL23111018725.txt index cd59a7aa8bf..238f69411c2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018725.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018725.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=C(C=C(C(=C1I)O)I)C#N CH$IUPAC: InChI=1S/C7H3I2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H CH$LINK: CAS 1689-83-4 CH$LINK: INCHIKEY NRXQIUSYPAHGNM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001530; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzonitriles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018726.txt b/BAFG/MSBNK-BAFG-CSL23111018726.txt index a201e24ea77..d83a1a8f25e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018726.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018726.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=C(C=C(C(=C1I)O)I)C#N CH$IUPAC: InChI=1S/C7H3I2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H CH$LINK: CAS 1689-83-4 CH$LINK: INCHIKEY NRXQIUSYPAHGNM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001530; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzonitriles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018727.txt b/BAFG/MSBNK-BAFG-CSL23111018727.txt index 3e3f1453746..fd51f25a410 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018727.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018727.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=C(C=C(C(=C1I)O)I)C#N CH$IUPAC: InChI=1S/C7H3I2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H CH$LINK: CAS 1689-83-4 CH$LINK: INCHIKEY NRXQIUSYPAHGNM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001530; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzonitriles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018728.txt b/BAFG/MSBNK-BAFG-CSL23111018728.txt index 5cf5eeca6c2..2656c03f65e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018728.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018728.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=C(C=C(C(=C1I)O)I)C#N CH$IUPAC: InChI=1S/C7H3I2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H CH$LINK: CAS 1689-83-4 CH$LINK: INCHIKEY NRXQIUSYPAHGNM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001530; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzonitriles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018729.txt b/BAFG/MSBNK-BAFG-CSL23111018729.txt index d22c10964c2..f6b2be3b9d8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018729.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018729.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=C(C=C(C(=C1I)O)I)C#N CH$IUPAC: InChI=1S/C7H3I2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H CH$LINK: CAS 1689-83-4 CH$LINK: INCHIKEY NRXQIUSYPAHGNM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001530; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzonitriles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018730.txt b/BAFG/MSBNK-BAFG-CSL23111018730.txt index 7dbdf624f33..856d66c6d0b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018730.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018730.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=C(C=C(C(=C1I)O)I)C#N CH$IUPAC: InChI=1S/C7H3I2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H CH$LINK: CAS 1689-83-4 CH$LINK: INCHIKEY NRXQIUSYPAHGNM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001530; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzonitriles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018731.txt b/BAFG/MSBNK-BAFG-CSL23111018731.txt index eb8225a8159..066e6b46f56 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018731.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018731.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=C(C=C(C(=C1I)O)I)C#N CH$IUPAC: InChI=1S/C7H3I2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H CH$LINK: CAS 1689-83-4 CH$LINK: INCHIKEY NRXQIUSYPAHGNM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001530; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzonitriles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018732.txt b/BAFG/MSBNK-BAFG-CSL23111018732.txt index ba1cdbb3dad..e9e250d8dbb 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018732.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018732.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=C(C=C(C(=C1I)O)I)C#N CH$IUPAC: InChI=1S/C7H3I2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H CH$LINK: CAS 1689-83-4 CH$LINK: INCHIKEY NRXQIUSYPAHGNM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001530; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzonitriles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018733.txt b/BAFG/MSBNK-BAFG-CSL23111018733.txt index 04436954c7a..7546448a6ec 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018733.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018733.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=C(C=C(C(=C1I)O)I)C#N CH$IUPAC: InChI=1S/C7H3I2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H CH$LINK: CAS 1689-83-4 CH$LINK: INCHIKEY NRXQIUSYPAHGNM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001530; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzonitriles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018734.txt b/BAFG/MSBNK-BAFG-CSL23111018734.txt index c467a3895a6..ecada3b99ae 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018734.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018734.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=C(C=C(C(=C1I)O)I)C#N CH$IUPAC: InChI=1S/C7H3I2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H CH$LINK: CAS 1689-83-4 CH$LINK: INCHIKEY NRXQIUSYPAHGNM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001530; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzonitriles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018735.txt b/BAFG/MSBNK-BAFG-CSL23111018735.txt index 931158405fe..2db661499c7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018735.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018735.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=C(C=C(C(=C1I)O)I)C#N CH$IUPAC: InChI=1S/C7H3I2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H CH$LINK: CAS 1689-83-4 CH$LINK: INCHIKEY NRXQIUSYPAHGNM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001530; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzonitriles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018736.txt b/BAFG/MSBNK-BAFG-CSL23111018736.txt index f1df0c8bae2..e85357dc688 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018736.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018736.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=C(C=C(C(=C1I)O)I)C#N CH$IUPAC: InChI=1S/C7H3I2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H CH$LINK: CAS 1689-83-4 CH$LINK: INCHIKEY NRXQIUSYPAHGNM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001530; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzonitriles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018737.txt b/BAFG/MSBNK-BAFG-CSL23111018737.txt index ea05fca5ee8..61c0e0c8b6e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018737.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018737.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=C(C=C(C(=C1I)O)I)C#N CH$IUPAC: InChI=1S/C7H3I2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H CH$LINK: CAS 1689-83-4 CH$LINK: INCHIKEY NRXQIUSYPAHGNM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001530; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzonitriles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018738.txt b/BAFG/MSBNK-BAFG-CSL23111018738.txt index bc83f7e6eee..2ef1810b664 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018738.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018738.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=C(C=C(C(=C1I)O)I)C#N CH$IUPAC: InChI=1S/C7H3I2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H CH$LINK: CAS 1689-83-4 CH$LINK: INCHIKEY NRXQIUSYPAHGNM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001530; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzonitriles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018739.txt b/BAFG/MSBNK-BAFG-CSL23111018739.txt index 4f87a632db6..4fe2da1c721 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018739.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018739.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=C(C=C(C(=C1I)O)I)C#N CH$IUPAC: InChI=1S/C7H3I2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H CH$LINK: CAS 1689-83-4 CH$LINK: INCHIKEY NRXQIUSYPAHGNM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001530; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzonitriles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018740.txt b/BAFG/MSBNK-BAFG-CSL23111018740.txt index 1865d7e0a8c..02e6b0f69eb 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018740.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018740.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=C(C=C(C(=C1I)O)I)C#N CH$IUPAC: InChI=1S/C7H3I2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H CH$LINK: CAS 1689-83-4 CH$LINK: INCHIKEY NRXQIUSYPAHGNM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001530; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzonitriles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018741.txt b/BAFG/MSBNK-BAFG-CSL23111018741.txt index 9c1908536eb..371d6bc4a65 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018741.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018741.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)CCSCC(=O)OC1CC(C(C(C23CCC(C1(C2C(=O)CC3)C)C)C)O)(C)C=C CH$IUPAC: InChI=1S/C28H47NO4S/c1-8-26(6)17-22(33-23(31)18-34-16-15-29(9-2)10-3)27(7)19(4)11-13-28(20(5)25(26)32)14-12-21(30)24(27)28/h8,19-20,22,24-25,32H,1,9-18H2,2-7H3 CH$LINK: CAS 55297-95-5 CH$LINK: INCHIKEY UURAUHCOJAIIRQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001551; Organic compounds; Lipids and lipid-like molecules; Prenol lipids; Diterpenoids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018742.txt b/BAFG/MSBNK-BAFG-CSL23111018742.txt index c4245ece377..5b257c9c9ca 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018742.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018742.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)CCSCC(=O)OC1CC(C(C(C23CCC(C1(C2C(=O)CC3)C)C)C)O)(C)C=C CH$IUPAC: InChI=1S/C28H47NO4S/c1-8-26(6)17-22(33-23(31)18-34-16-15-29(9-2)10-3)27(7)19(4)11-13-28(20(5)25(26)32)14-12-21(30)24(27)28/h8,19-20,22,24-25,32H,1,9-18H2,2-7H3 CH$LINK: CAS 55297-95-5 CH$LINK: INCHIKEY UURAUHCOJAIIRQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001551; Organic compounds; Lipids and lipid-like molecules; Prenol lipids; Diterpenoids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018743.txt b/BAFG/MSBNK-BAFG-CSL23111018743.txt index 176b1a20690..fe62ecdb335 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018743.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018743.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)CCSCC(=O)OC1CC(C(C(C23CCC(C1(C2C(=O)CC3)C)C)C)O)(C)C=C CH$IUPAC: InChI=1S/C28H47NO4S/c1-8-26(6)17-22(33-23(31)18-34-16-15-29(9-2)10-3)27(7)19(4)11-13-28(20(5)25(26)32)14-12-21(30)24(27)28/h8,19-20,22,24-25,32H,1,9-18H2,2-7H3 CH$LINK: CAS 55297-95-5 CH$LINK: INCHIKEY UURAUHCOJAIIRQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001551; Organic compounds; Lipids and lipid-like molecules; Prenol lipids; Diterpenoids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018744.txt b/BAFG/MSBNK-BAFG-CSL23111018744.txt index 1dad5704258..c8729cad728 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018744.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018744.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)CCSCC(=O)OC1CC(C(C(C23CCC(C1(C2C(=O)CC3)C)C)C)O)(C)C=C CH$IUPAC: InChI=1S/C28H47NO4S/c1-8-26(6)17-22(33-23(31)18-34-16-15-29(9-2)10-3)27(7)19(4)11-13-28(20(5)25(26)32)14-12-21(30)24(27)28/h8,19-20,22,24-25,32H,1,9-18H2,2-7H3 CH$LINK: CAS 55297-95-5 CH$LINK: INCHIKEY UURAUHCOJAIIRQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001551; Organic compounds; Lipids and lipid-like molecules; Prenol lipids; Diterpenoids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018745.txt b/BAFG/MSBNK-BAFG-CSL23111018745.txt index c26ed4b9414..05d5fdd593b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018745.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018745.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)CCSCC(=O)OC1CC(C(C(C23CCC(C1(C2C(=O)CC3)C)C)C)O)(C)C=C CH$IUPAC: InChI=1S/C28H47NO4S/c1-8-26(6)17-22(33-23(31)18-34-16-15-29(9-2)10-3)27(7)19(4)11-13-28(20(5)25(26)32)14-12-21(30)24(27)28/h8,19-20,22,24-25,32H,1,9-18H2,2-7H3 CH$LINK: CAS 55297-95-5 CH$LINK: INCHIKEY UURAUHCOJAIIRQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001551; Organic compounds; Lipids and lipid-like molecules; Prenol lipids; Diterpenoids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018746.txt b/BAFG/MSBNK-BAFG-CSL23111018746.txt index 4f41983b9bc..41abdc4aaa4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018746.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018746.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)CCSCC(=O)OC1CC(C(C(C23CCC(C1(C2C(=O)CC3)C)C)C)O)(C)C=C CH$IUPAC: InChI=1S/C28H47NO4S/c1-8-26(6)17-22(33-23(31)18-34-16-15-29(9-2)10-3)27(7)19(4)11-13-28(20(5)25(26)32)14-12-21(30)24(27)28/h8,19-20,22,24-25,32H,1,9-18H2,2-7H3 CH$LINK: CAS 55297-95-5 CH$LINK: INCHIKEY UURAUHCOJAIIRQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001551; Organic compounds; Lipids and lipid-like molecules; Prenol lipids; Diterpenoids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018747.txt b/BAFG/MSBNK-BAFG-CSL23111018747.txt index 0f7b295fc7b..c9ad85ee592 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018747.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018747.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)CCSCC(=O)OC1CC(C(C(C23CCC(C1(C2C(=O)CC3)C)C)C)O)(C)C=C CH$IUPAC: InChI=1S/C28H47NO4S/c1-8-26(6)17-22(33-23(31)18-34-16-15-29(9-2)10-3)27(7)19(4)11-13-28(20(5)25(26)32)14-12-21(30)24(27)28/h8,19-20,22,24-25,32H,1,9-18H2,2-7H3 CH$LINK: CAS 55297-95-5 CH$LINK: INCHIKEY UURAUHCOJAIIRQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001551; Organic compounds; Lipids and lipid-like molecules; Prenol lipids; Diterpenoids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018748.txt b/BAFG/MSBNK-BAFG-CSL23111018748.txt index c78b82ee530..3097905b64e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018748.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018748.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)CCSCC(=O)OC1CC(C(C(C23CCC(C1(C2C(=O)CC3)C)C)C)O)(C)C=C CH$IUPAC: InChI=1S/C28H47NO4S/c1-8-26(6)17-22(33-23(31)18-34-16-15-29(9-2)10-3)27(7)19(4)11-13-28(20(5)25(26)32)14-12-21(30)24(27)28/h8,19-20,22,24-25,32H,1,9-18H2,2-7H3 CH$LINK: CAS 55297-95-5 CH$LINK: INCHIKEY UURAUHCOJAIIRQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001551; Organic compounds; Lipids and lipid-like molecules; Prenol lipids; Diterpenoids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018749.txt b/BAFG/MSBNK-BAFG-CSL23111018749.txt index 4f43dd5cdac..a0e83e45782 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018749.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018749.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)CCSCC(=O)OC1CC(C(C(C23CCC(C1(C2C(=O)CC3)C)C)C)O)(C)C=C CH$IUPAC: InChI=1S/C28H47NO4S/c1-8-26(6)17-22(33-23(31)18-34-16-15-29(9-2)10-3)27(7)19(4)11-13-28(20(5)25(26)32)14-12-21(30)24(27)28/h8,19-20,22,24-25,32H,1,9-18H2,2-7H3 CH$LINK: CAS 55297-95-5 CH$LINK: INCHIKEY UURAUHCOJAIIRQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001551; Organic compounds; Lipids and lipid-like molecules; Prenol lipids; Diterpenoids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018750.txt b/BAFG/MSBNK-BAFG-CSL23111018750.txt index 031af8f397a..8823a63ef7b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018750.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018750.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)CCSCC(=O)OC1CC(C(C(C23CCC(C1(C2C(=O)CC3)C)C)C)O)(C)C=C CH$IUPAC: InChI=1S/C28H47NO4S/c1-8-26(6)17-22(33-23(31)18-34-16-15-29(9-2)10-3)27(7)19(4)11-13-28(20(5)25(26)32)14-12-21(30)24(27)28/h8,19-20,22,24-25,32H,1,9-18H2,2-7H3 CH$LINK: CAS 55297-95-5 CH$LINK: INCHIKEY UURAUHCOJAIIRQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001551; Organic compounds; Lipids and lipid-like molecules; Prenol lipids; Diterpenoids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018751.txt b/BAFG/MSBNK-BAFG-CSL23111018751.txt index 8692cd75555..eef9432e29d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018751.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018751.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)CCSCC(=O)OC1CC(C(C(C23CCC(C1(C2C(=O)CC3)C)C)C)O)(C)C=C CH$IUPAC: InChI=1S/C28H47NO4S/c1-8-26(6)17-22(33-23(31)18-34-16-15-29(9-2)10-3)27(7)19(4)11-13-28(20(5)25(26)32)14-12-21(30)24(27)28/h8,19-20,22,24-25,32H,1,9-18H2,2-7H3 CH$LINK: CAS 55297-95-5 CH$LINK: INCHIKEY UURAUHCOJAIIRQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001551; Organic compounds; Lipids and lipid-like molecules; Prenol lipids; Diterpenoids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018752.txt b/BAFG/MSBNK-BAFG-CSL23111018752.txt index c5e5b92ed3c..6d0728c2573 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018752.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018752.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)CCSCC(=O)OC1CC(C(C(C23CCC(C1(C2C(=O)CC3)C)C)C)O)(C)C=C CH$IUPAC: InChI=1S/C28H47NO4S/c1-8-26(6)17-22(33-23(31)18-34-16-15-29(9-2)10-3)27(7)19(4)11-13-28(20(5)25(26)32)14-12-21(30)24(27)28/h8,19-20,22,24-25,32H,1,9-18H2,2-7H3 CH$LINK: CAS 55297-95-5 CH$LINK: INCHIKEY UURAUHCOJAIIRQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001551; Organic compounds; Lipids and lipid-like molecules; Prenol lipids; Diterpenoids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018753.txt b/BAFG/MSBNK-BAFG-CSL23111018753.txt index 83ee32d7800..c4fdfacfdac 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018753.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018753.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)CCSCC(=O)OC1CC(C(C(C23CCC(C1(C2C(=O)CC3)C)C)C)O)(C)C=C CH$IUPAC: InChI=1S/C28H47NO4S/c1-8-26(6)17-22(33-23(31)18-34-16-15-29(9-2)10-3)27(7)19(4)11-13-28(20(5)25(26)32)14-12-21(30)24(27)28/h8,19-20,22,24-25,32H,1,9-18H2,2-7H3 CH$LINK: CAS 55297-95-5 CH$LINK: INCHIKEY UURAUHCOJAIIRQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001551; Organic compounds; Lipids and lipid-like molecules; Prenol lipids; Diterpenoids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018754.txt b/BAFG/MSBNK-BAFG-CSL23111018754.txt index fc67f18b1b0..20be8bcbeb6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018754.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018754.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)CCSCC(=O)OC1CC(C(C(C23CCC(C1(C2C(=O)CC3)C)C)C)O)(C)C=C CH$IUPAC: InChI=1S/C28H47NO4S/c1-8-26(6)17-22(33-23(31)18-34-16-15-29(9-2)10-3)27(7)19(4)11-13-28(20(5)25(26)32)14-12-21(30)24(27)28/h8,19-20,22,24-25,32H,1,9-18H2,2-7H3 CH$LINK: CAS 55297-95-5 CH$LINK: INCHIKEY UURAUHCOJAIIRQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001551; Organic compounds; Lipids and lipid-like molecules; Prenol lipids; Diterpenoids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018755.txt b/BAFG/MSBNK-BAFG-CSL23111018755.txt index 143f55549c1..403d1f8227d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018755.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018755.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)CCSCC(=O)OC1CC(C(C(C23CCC(C1(C2C(=O)CC3)C)C)C)O)(C)C=C CH$IUPAC: InChI=1S/C28H47NO4S/c1-8-26(6)17-22(33-23(31)18-34-16-15-29(9-2)10-3)27(7)19(4)11-13-28(20(5)25(26)32)14-12-21(30)24(27)28/h8,19-20,22,24-25,32H,1,9-18H2,2-7H3 CH$LINK: CAS 55297-95-5 CH$LINK: INCHIKEY UURAUHCOJAIIRQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001551; Organic compounds; Lipids and lipid-like molecules; Prenol lipids; Diterpenoids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018756.txt b/BAFG/MSBNK-BAFG-CSL23111018756.txt index d300ec9c615..e0634a64151 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018756.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018756.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)CCSCC(=O)OC1CC(C(C(C23CCC(C1(C2C(=O)CC3)C)C)C)O)(C)C=C CH$IUPAC: InChI=1S/C28H47NO4S/c1-8-26(6)17-22(33-23(31)18-34-16-15-29(9-2)10-3)27(7)19(4)11-13-28(20(5)25(26)32)14-12-21(30)24(27)28/h8,19-20,22,24-25,32H,1,9-18H2,2-7H3 CH$LINK: CAS 55297-95-5 CH$LINK: INCHIKEY UURAUHCOJAIIRQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001551; Organic compounds; Lipids and lipid-like molecules; Prenol lipids; Diterpenoids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018757.txt b/BAFG/MSBNK-BAFG-CSL23111018757.txt index 1e2931ab7d4..d3769e3437a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018757.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018757.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)CC(C1=CC=CC=C1)C2=C(C3=CC=CC=C3OC2=O)O CH$IUPAC: InChI=1S/C19H16O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,15,21H,11H2,1H3 CH$LINK: CAS 81-81-2 CH$LINK: INCHIKEY PJVWKTKQMONHTI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002908; Organic compounds; Phenylpropanoids and polyketides; Coumarins and derivatives; Hydroxycoumarins AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018758.txt b/BAFG/MSBNK-BAFG-CSL23111018758.txt index bcfa77fd170..2aa90375b0f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018758.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018758.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)CC(C1=CC=CC=C1)C2=C(C3=CC=CC=C3OC2=O)O CH$IUPAC: InChI=1S/C19H16O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,15,21H,11H2,1H3 CH$LINK: CAS 81-81-2 CH$LINK: INCHIKEY PJVWKTKQMONHTI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002908; Organic compounds; Phenylpropanoids and polyketides; Coumarins and derivatives; Hydroxycoumarins AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018759.txt b/BAFG/MSBNK-BAFG-CSL23111018759.txt index b71caaa043e..39f09325baa 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018759.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018759.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)CC(C1=CC=CC=C1)C2=C(C3=CC=CC=C3OC2=O)O CH$IUPAC: InChI=1S/C19H16O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,15,21H,11H2,1H3 CH$LINK: CAS 81-81-2 CH$LINK: INCHIKEY PJVWKTKQMONHTI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002908; Organic compounds; Phenylpropanoids and polyketides; Coumarins and derivatives; Hydroxycoumarins AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018760.txt b/BAFG/MSBNK-BAFG-CSL23111018760.txt index df9c814e793..59191c6d87d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018760.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018760.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)CC(C1=CC=CC=C1)C2=C(C3=CC=CC=C3OC2=O)O CH$IUPAC: InChI=1S/C19H16O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,15,21H,11H2,1H3 CH$LINK: CAS 81-81-2 CH$LINK: INCHIKEY PJVWKTKQMONHTI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002908; Organic compounds; Phenylpropanoids and polyketides; Coumarins and derivatives; Hydroxycoumarins AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018761.txt b/BAFG/MSBNK-BAFG-CSL23111018761.txt index 283fc8b6485..cac6e7ea3f6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018761.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018761.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)CC(C1=CC=CC=C1)C2=C(C3=CC=CC=C3OC2=O)O CH$IUPAC: InChI=1S/C19H16O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,15,21H,11H2,1H3 CH$LINK: CAS 81-81-2 CH$LINK: INCHIKEY PJVWKTKQMONHTI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002908; Organic compounds; Phenylpropanoids and polyketides; Coumarins and derivatives; Hydroxycoumarins AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018762.txt b/BAFG/MSBNK-BAFG-CSL23111018762.txt index 1cb6c7518dc..c852a5c73e1 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018762.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018762.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)CC(C1=CC=CC=C1)C2=C(C3=CC=CC=C3OC2=O)O CH$IUPAC: InChI=1S/C19H16O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,15,21H,11H2,1H3 CH$LINK: CAS 81-81-2 CH$LINK: INCHIKEY PJVWKTKQMONHTI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002908; Organic compounds; Phenylpropanoids and polyketides; Coumarins and derivatives; Hydroxycoumarins AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018763.txt b/BAFG/MSBNK-BAFG-CSL23111018763.txt index 3ad7ea35eca..605a220d7d6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018763.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018763.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)CC(C1=CC=CC=C1)C2=C(C3=CC=CC=C3OC2=O)O CH$IUPAC: InChI=1S/C19H16O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,15,21H,11H2,1H3 CH$LINK: CAS 81-81-2 CH$LINK: INCHIKEY PJVWKTKQMONHTI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002908; Organic compounds; Phenylpropanoids and polyketides; Coumarins and derivatives; Hydroxycoumarins AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018764.txt b/BAFG/MSBNK-BAFG-CSL23111018764.txt index 976dd25ecd7..e7e52cd5ad9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018764.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018764.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)CC(C1=CC=CC=C1)C2=C(C3=CC=CC=C3OC2=O)O CH$IUPAC: InChI=1S/C19H16O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,15,21H,11H2,1H3 CH$LINK: CAS 81-81-2 CH$LINK: INCHIKEY PJVWKTKQMONHTI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002908; Organic compounds; Phenylpropanoids and polyketides; Coumarins and derivatives; Hydroxycoumarins AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018765.txt b/BAFG/MSBNK-BAFG-CSL23111018765.txt index af012f271ef..d1faf5e8c05 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018765.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018765.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)CC(C1=CC=CC=C1)C2=C(C3=CC=CC=C3OC2=O)O CH$IUPAC: InChI=1S/C19H16O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,15,21H,11H2,1H3 CH$LINK: CAS 81-81-2 CH$LINK: INCHIKEY PJVWKTKQMONHTI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002908; Organic compounds; Phenylpropanoids and polyketides; Coumarins and derivatives; Hydroxycoumarins AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018766.txt b/BAFG/MSBNK-BAFG-CSL23111018766.txt index c4b918e10e1..c493b510d64 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018766.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018766.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)CC(C1=CC=CC=C1)C2=C(C3=CC=CC=C3OC2=O)O CH$IUPAC: InChI=1S/C19H16O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,15,21H,11H2,1H3 CH$LINK: CAS 81-81-2 CH$LINK: INCHIKEY PJVWKTKQMONHTI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002908; Organic compounds; Phenylpropanoids and polyketides; Coumarins and derivatives; Hydroxycoumarins AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018767.txt b/BAFG/MSBNK-BAFG-CSL23111018767.txt index 87da1f86f94..33e36c73270 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018767.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018767.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)CC(C1=CC=CC=C1)C2=C(C3=CC=CC=C3OC2=O)O CH$IUPAC: InChI=1S/C19H16O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,15,21H,11H2,1H3 CH$LINK: CAS 81-81-2 CH$LINK: INCHIKEY PJVWKTKQMONHTI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002908; Organic compounds; Phenylpropanoids and polyketides; Coumarins and derivatives; Hydroxycoumarins AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018768.txt b/BAFG/MSBNK-BAFG-CSL23111018768.txt index b795dee8303..5b924a8619b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018768.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018768.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)CC(C1=CC=CC=C1)C2=C(C3=CC=CC=C3OC2=O)O CH$IUPAC: InChI=1S/C19H16O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,15,21H,11H2,1H3 CH$LINK: CAS 81-81-2 CH$LINK: INCHIKEY PJVWKTKQMONHTI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002908; Organic compounds; Phenylpropanoids and polyketides; Coumarins and derivatives; Hydroxycoumarins AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018769.txt b/BAFG/MSBNK-BAFG-CSL23111018769.txt index 7a4cbf9504b..227a3e115c0 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018769.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018769.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)CC(C1=CC=CC=C1)C2=C(C3=CC=CC=C3OC2=O)O CH$IUPAC: InChI=1S/C19H16O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,15,21H,11H2,1H3 CH$LINK: CAS 81-81-2 CH$LINK: INCHIKEY PJVWKTKQMONHTI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002908; Organic compounds; Phenylpropanoids and polyketides; Coumarins and derivatives; Hydroxycoumarins AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018770.txt b/BAFG/MSBNK-BAFG-CSL23111018770.txt index 3d32333e205..338ace7edf6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018770.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018770.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)CC(C1=CC=CC=C1)C2=C(C3=CC=CC=C3OC2=O)O CH$IUPAC: InChI=1S/C19H16O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,15,21H,11H2,1H3 CH$LINK: CAS 81-81-2 CH$LINK: INCHIKEY PJVWKTKQMONHTI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002908; Organic compounds; Phenylpropanoids and polyketides; Coumarins and derivatives; Hydroxycoumarins AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018771.txt b/BAFG/MSBNK-BAFG-CSL23111018771.txt index 535bc36fb74..6259e03ea7d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018771.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018771.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)CC(C1=CC=CC=C1)C2=C(C3=CC=CC=C3OC2=O)O CH$IUPAC: InChI=1S/C19H16O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,15,21H,11H2,1H3 CH$LINK: CAS 81-81-2 CH$LINK: INCHIKEY PJVWKTKQMONHTI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002908; Organic compounds; Phenylpropanoids and polyketides; Coumarins and derivatives; Hydroxycoumarins AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018772.txt b/BAFG/MSBNK-BAFG-CSL23111018772.txt index 328c7b2f6a3..7bba427a3b7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018772.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018772.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)CC(C1=CC=CC=C1)C2=C(C3=CC=CC=C3OC2=O)O CH$IUPAC: InChI=1S/C19H16O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,15,21H,11H2,1H3 CH$LINK: CAS 81-81-2 CH$LINK: INCHIKEY PJVWKTKQMONHTI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002908; Organic compounds; Phenylpropanoids and polyketides; Coumarins and derivatives; Hydroxycoumarins AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018773.txt b/BAFG/MSBNK-BAFG-CSL23111018773.txt index 3b9cae7286e..ad2e8c4f061 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018773.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018773.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=CC(=C1)OC2=CC=CC(=N2)C(=O)NC3=CC=C(C=C3)F)C(F)(F)F CH$IUPAC: InChI=1S/C19H12F4N2O2/c20-13-7-9-14(10-8-13)24-18(26)16-5-2-6-17(25-16)27-15-4-1-3-12(11-15)19(21,22)23/h1-11H,(H,24,26) CH$LINK: CAS 137641-05-5 CH$LINK: INCHIKEY CWKFPEBMTGKLKX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018774.txt b/BAFG/MSBNK-BAFG-CSL23111018774.txt index 7e945af694d..548badec55c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018774.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018774.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=CC(=C1)OC2=CC=CC(=N2)C(=O)NC3=CC=C(C=C3)F)C(F)(F)F CH$IUPAC: InChI=1S/C19H12F4N2O2/c20-13-7-9-14(10-8-13)24-18(26)16-5-2-6-17(25-16)27-15-4-1-3-12(11-15)19(21,22)23/h1-11H,(H,24,26) CH$LINK: CAS 137641-05-5 CH$LINK: INCHIKEY CWKFPEBMTGKLKX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018775.txt b/BAFG/MSBNK-BAFG-CSL23111018775.txt index 8d205b4cb06..c74c15c590a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018775.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018775.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=CC(=C1)OC2=CC=CC(=N2)C(=O)NC3=CC=C(C=C3)F)C(F)(F)F CH$IUPAC: InChI=1S/C19H12F4N2O2/c20-13-7-9-14(10-8-13)24-18(26)16-5-2-6-17(25-16)27-15-4-1-3-12(11-15)19(21,22)23/h1-11H,(H,24,26) CH$LINK: CAS 137641-05-5 CH$LINK: INCHIKEY CWKFPEBMTGKLKX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018776.txt b/BAFG/MSBNK-BAFG-CSL23111018776.txt index e76564caf26..cd045cd231b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018776.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018776.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=CC(=C1)OC2=CC=CC(=N2)C(=O)NC3=CC=C(C=C3)F)C(F)(F)F CH$IUPAC: InChI=1S/C19H12F4N2O2/c20-13-7-9-14(10-8-13)24-18(26)16-5-2-6-17(25-16)27-15-4-1-3-12(11-15)19(21,22)23/h1-11H,(H,24,26) CH$LINK: CAS 137641-05-5 CH$LINK: INCHIKEY CWKFPEBMTGKLKX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018777.txt b/BAFG/MSBNK-BAFG-CSL23111018777.txt index 30b70e7b3d5..5a519215bfd 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018777.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018777.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=CC(=C1)OC2=CC=CC(=N2)C(=O)NC3=CC=C(C=C3)F)C(F)(F)F CH$IUPAC: InChI=1S/C19H12F4N2O2/c20-13-7-9-14(10-8-13)24-18(26)16-5-2-6-17(25-16)27-15-4-1-3-12(11-15)19(21,22)23/h1-11H,(H,24,26) CH$LINK: CAS 137641-05-5 CH$LINK: INCHIKEY CWKFPEBMTGKLKX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018778.txt b/BAFG/MSBNK-BAFG-CSL23111018778.txt index 67fb3fe1d0e..033e140dd33 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018778.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018778.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=CC(=C1)OC2=CC=CC(=N2)C(=O)NC3=CC=C(C=C3)F)C(F)(F)F CH$IUPAC: InChI=1S/C19H12F4N2O2/c20-13-7-9-14(10-8-13)24-18(26)16-5-2-6-17(25-16)27-15-4-1-3-12(11-15)19(21,22)23/h1-11H,(H,24,26) CH$LINK: CAS 137641-05-5 CH$LINK: INCHIKEY CWKFPEBMTGKLKX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018779.txt b/BAFG/MSBNK-BAFG-CSL23111018779.txt index 0ab810017dd..812d081e9cf 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018779.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018779.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=CC(=C1)OC2=CC=CC(=N2)C(=O)NC3=CC=C(C=C3)F)C(F)(F)F CH$IUPAC: InChI=1S/C19H12F4N2O2/c20-13-7-9-14(10-8-13)24-18(26)16-5-2-6-17(25-16)27-15-4-1-3-12(11-15)19(21,22)23/h1-11H,(H,24,26) CH$LINK: CAS 137641-05-5 CH$LINK: INCHIKEY CWKFPEBMTGKLKX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018780.txt b/BAFG/MSBNK-BAFG-CSL23111018780.txt index 24ec6b60b3e..6eb1fc33aa8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018780.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018780.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=CC(=C1)OC2=CC=CC(=N2)C(=O)NC3=CC=C(C=C3)F)C(F)(F)F CH$IUPAC: InChI=1S/C19H12F4N2O2/c20-13-7-9-14(10-8-13)24-18(26)16-5-2-6-17(25-16)27-15-4-1-3-12(11-15)19(21,22)23/h1-11H,(H,24,26) CH$LINK: CAS 137641-05-5 CH$LINK: INCHIKEY CWKFPEBMTGKLKX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018781.txt b/BAFG/MSBNK-BAFG-CSL23111018781.txt index e7cb918f380..6bf16fc417f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018781.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018781.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=CC(=C1)OC2=CC=CC(=N2)C(=O)NC3=CC=C(C=C3)F)C(F)(F)F CH$IUPAC: InChI=1S/C19H12F4N2O2/c20-13-7-9-14(10-8-13)24-18(26)16-5-2-6-17(25-16)27-15-4-1-3-12(11-15)19(21,22)23/h1-11H,(H,24,26) CH$LINK: CAS 137641-05-5 CH$LINK: INCHIKEY CWKFPEBMTGKLKX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018782.txt b/BAFG/MSBNK-BAFG-CSL23111018782.txt index 39b5c43b668..decf828a9e3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018782.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018782.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=CC(=C1)OC2=CC=CC(=N2)C(=O)NC3=CC=C(C=C3)F)C(F)(F)F CH$IUPAC: InChI=1S/C19H12F4N2O2/c20-13-7-9-14(10-8-13)24-18(26)16-5-2-6-17(25-16)27-15-4-1-3-12(11-15)19(21,22)23/h1-11H,(H,24,26) CH$LINK: CAS 137641-05-5 CH$LINK: INCHIKEY CWKFPEBMTGKLKX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018783.txt b/BAFG/MSBNK-BAFG-CSL23111018783.txt index 06aa5d892f6..d4038aaea8a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018783.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018783.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=CC(=C1)OC2=CC=CC(=N2)C(=O)NC3=CC=C(C=C3)F)C(F)(F)F CH$IUPAC: InChI=1S/C19H12F4N2O2/c20-13-7-9-14(10-8-13)24-18(26)16-5-2-6-17(25-16)27-15-4-1-3-12(11-15)19(21,22)23/h1-11H,(H,24,26) CH$LINK: CAS 137641-05-5 CH$LINK: INCHIKEY CWKFPEBMTGKLKX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018784.txt b/BAFG/MSBNK-BAFG-CSL23111018784.txt index a9d3772a876..e13118d0a2f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018784.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018784.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=CC(=C1)OC2=CC=CC(=N2)C(=O)NC3=CC=C(C=C3)F)C(F)(F)F CH$IUPAC: InChI=1S/C19H12F4N2O2/c20-13-7-9-14(10-8-13)24-18(26)16-5-2-6-17(25-16)27-15-4-1-3-12(11-15)19(21,22)23/h1-11H,(H,24,26) CH$LINK: CAS 137641-05-5 CH$LINK: INCHIKEY CWKFPEBMTGKLKX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018785.txt b/BAFG/MSBNK-BAFG-CSL23111018785.txt index 1d2fcc09659..50ca415a1a0 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018785.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018785.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=CC(=C1)OC2=CC=CC(=N2)C(=O)NC3=CC=C(C=C3)F)C(F)(F)F CH$IUPAC: InChI=1S/C19H12F4N2O2/c20-13-7-9-14(10-8-13)24-18(26)16-5-2-6-17(25-16)27-15-4-1-3-12(11-15)19(21,22)23/h1-11H,(H,24,26) CH$LINK: CAS 137641-05-5 CH$LINK: INCHIKEY CWKFPEBMTGKLKX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018786.txt b/BAFG/MSBNK-BAFG-CSL23111018786.txt index bb58d176b1b..c1e5e67018c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018786.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018786.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=CC(=C1)OC2=CC=CC(=N2)C(=O)NC3=CC=C(C=C3)F)C(F)(F)F CH$IUPAC: InChI=1S/C19H12F4N2O2/c20-13-7-9-14(10-8-13)24-18(26)16-5-2-6-17(25-16)27-15-4-1-3-12(11-15)19(21,22)23/h1-11H,(H,24,26) CH$LINK: CAS 137641-05-5 CH$LINK: INCHIKEY CWKFPEBMTGKLKX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018787.txt b/BAFG/MSBNK-BAFG-CSL23111018787.txt index f53e1fb2211..22abd53917f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018787.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018787.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=CC(=C1)OC2=CC=CC(=N2)C(=O)NC3=CC=C(C=C3)F)C(F)(F)F CH$IUPAC: InChI=1S/C19H12F4N2O2/c20-13-7-9-14(10-8-13)24-18(26)16-5-2-6-17(25-16)27-15-4-1-3-12(11-15)19(21,22)23/h1-11H,(H,24,26) CH$LINK: CAS 137641-05-5 CH$LINK: INCHIKEY CWKFPEBMTGKLKX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018788.txt b/BAFG/MSBNK-BAFG-CSL23111018788.txt index 77778e9790a..85514839655 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018788.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018788.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=CC(=C1)OC2=CC=CC(=N2)C(=O)NC3=CC=C(C=C3)F)C(F)(F)F CH$IUPAC: InChI=1S/C19H12F4N2O2/c20-13-7-9-14(10-8-13)24-18(26)16-5-2-6-17(25-16)27-15-4-1-3-12(11-15)19(21,22)23/h1-11H,(H,24,26) CH$LINK: CAS 137641-05-5 CH$LINK: INCHIKEY CWKFPEBMTGKLKX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018789.txt b/BAFG/MSBNK-BAFG-CSL23111018789.txt index b89c6a16b44..92b5976b9fe 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018789.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018789.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC=CC=C1OCC2=CC=CC=C2C(=NOC)C(=O)OC CH$IUPAC: InChI=1S/C18H19NO4/c1-13-8-4-7-11-16(13)23-12-14-9-5-6-10-15(14)17(19-22-3)18(20)21-2/h4-11H,12H2,1-3H3 CH$LINK: CAS 143390-89-0 CH$LINK: INCHIKEY ZOTBXTZVPHCKPN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002341; Organic compounds; Benzenoids; Phenol ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018790.txt b/BAFG/MSBNK-BAFG-CSL23111018790.txt index 0884c406f7a..f627b6e26da 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018790.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018790.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC=CC=C1OCC2=CC=CC=C2C(=NOC)C(=O)OC CH$IUPAC: InChI=1S/C18H19NO4/c1-13-8-4-7-11-16(13)23-12-14-9-5-6-10-15(14)17(19-22-3)18(20)21-2/h4-11H,12H2,1-3H3 CH$LINK: CAS 143390-89-0 CH$LINK: INCHIKEY ZOTBXTZVPHCKPN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002341; Organic compounds; Benzenoids; Phenol ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018791.txt b/BAFG/MSBNK-BAFG-CSL23111018791.txt index 3a561464aab..44dad441acc 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018791.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018791.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC=CC=C1OCC2=CC=CC=C2C(=NOC)C(=O)OC CH$IUPAC: InChI=1S/C18H19NO4/c1-13-8-4-7-11-16(13)23-12-14-9-5-6-10-15(14)17(19-22-3)18(20)21-2/h4-11H,12H2,1-3H3 CH$LINK: CAS 143390-89-0 CH$LINK: INCHIKEY ZOTBXTZVPHCKPN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002341; Organic compounds; Benzenoids; Phenol ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018792.txt b/BAFG/MSBNK-BAFG-CSL23111018792.txt index 69fcad1cd20..a76698394bd 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018792.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018792.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC=CC=C1OCC2=CC=CC=C2C(=NOC)C(=O)OC CH$IUPAC: InChI=1S/C18H19NO4/c1-13-8-4-7-11-16(13)23-12-14-9-5-6-10-15(14)17(19-22-3)18(20)21-2/h4-11H,12H2,1-3H3 CH$LINK: CAS 143390-89-0 CH$LINK: INCHIKEY ZOTBXTZVPHCKPN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002341; Organic compounds; Benzenoids; Phenol ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018793.txt b/BAFG/MSBNK-BAFG-CSL23111018793.txt index 846e01d50a8..329509828af 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018793.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018793.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC=CC=C1OCC2=CC=CC=C2C(=NOC)C(=O)OC CH$IUPAC: InChI=1S/C18H19NO4/c1-13-8-4-7-11-16(13)23-12-14-9-5-6-10-15(14)17(19-22-3)18(20)21-2/h4-11H,12H2,1-3H3 CH$LINK: CAS 143390-89-0 CH$LINK: INCHIKEY ZOTBXTZVPHCKPN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002341; Organic compounds; Benzenoids; Phenol ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018794.txt b/BAFG/MSBNK-BAFG-CSL23111018794.txt index 25c5f393fc7..03a050855aa 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018794.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018794.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC=CC=C1OCC2=CC=CC=C2C(=NOC)C(=O)OC CH$IUPAC: InChI=1S/C18H19NO4/c1-13-8-4-7-11-16(13)23-12-14-9-5-6-10-15(14)17(19-22-3)18(20)21-2/h4-11H,12H2,1-3H3 CH$LINK: CAS 143390-89-0 CH$LINK: INCHIKEY ZOTBXTZVPHCKPN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002341; Organic compounds; Benzenoids; Phenol ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018795.txt b/BAFG/MSBNK-BAFG-CSL23111018795.txt index 2f6625a2a37..d5c202f86c6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018795.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018795.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC=CC=C1OCC2=CC=CC=C2C(=NOC)C(=O)OC CH$IUPAC: InChI=1S/C18H19NO4/c1-13-8-4-7-11-16(13)23-12-14-9-5-6-10-15(14)17(19-22-3)18(20)21-2/h4-11H,12H2,1-3H3 CH$LINK: CAS 143390-89-0 CH$LINK: INCHIKEY ZOTBXTZVPHCKPN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002341; Organic compounds; Benzenoids; Phenol ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018796.txt b/BAFG/MSBNK-BAFG-CSL23111018796.txt index 5811153d163..eaa305207c6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018796.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018796.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC=CC=C1OCC2=CC=CC=C2C(=NOC)C(=O)OC CH$IUPAC: InChI=1S/C18H19NO4/c1-13-8-4-7-11-16(13)23-12-14-9-5-6-10-15(14)17(19-22-3)18(20)21-2/h4-11H,12H2,1-3H3 CH$LINK: CAS 143390-89-0 CH$LINK: INCHIKEY ZOTBXTZVPHCKPN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002341; Organic compounds; Benzenoids; Phenol ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018797.txt b/BAFG/MSBNK-BAFG-CSL23111018797.txt index 321a0baa0f3..f28a46f5ec6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018797.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018797.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC=CC=C1OCC2=CC=CC=C2C(=NOC)C(=O)OC CH$IUPAC: InChI=1S/C18H19NO4/c1-13-8-4-7-11-16(13)23-12-14-9-5-6-10-15(14)17(19-22-3)18(20)21-2/h4-11H,12H2,1-3H3 CH$LINK: CAS 143390-89-0 CH$LINK: INCHIKEY ZOTBXTZVPHCKPN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002341; Organic compounds; Benzenoids; Phenol ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018798.txt b/BAFG/MSBNK-BAFG-CSL23111018798.txt index 21dfd999be1..d7c54a536cb 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018798.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018798.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC=CC=C1OCC2=CC=CC=C2C(=NOC)C(=O)OC CH$IUPAC: InChI=1S/C18H19NO4/c1-13-8-4-7-11-16(13)23-12-14-9-5-6-10-15(14)17(19-22-3)18(20)21-2/h4-11H,12H2,1-3H3 CH$LINK: CAS 143390-89-0 CH$LINK: INCHIKEY ZOTBXTZVPHCKPN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002341; Organic compounds; Benzenoids; Phenol ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018799.txt b/BAFG/MSBNK-BAFG-CSL23111018799.txt index 5c4ac120850..d804898093d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018799.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018799.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC=CC=C1OCC2=CC=CC=C2C(=NOC)C(=O)OC CH$IUPAC: InChI=1S/C18H19NO4/c1-13-8-4-7-11-16(13)23-12-14-9-5-6-10-15(14)17(19-22-3)18(20)21-2/h4-11H,12H2,1-3H3 CH$LINK: CAS 143390-89-0 CH$LINK: INCHIKEY ZOTBXTZVPHCKPN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002341; Organic compounds; Benzenoids; Phenol ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018800.txt b/BAFG/MSBNK-BAFG-CSL23111018800.txt index c107fa0d640..18cb0b38c60 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018800.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018800.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC=CC=C1OCC2=CC=CC=C2C(=NOC)C(=O)OC CH$IUPAC: InChI=1S/C18H19NO4/c1-13-8-4-7-11-16(13)23-12-14-9-5-6-10-15(14)17(19-22-3)18(20)21-2/h4-11H,12H2,1-3H3 CH$LINK: CAS 143390-89-0 CH$LINK: INCHIKEY ZOTBXTZVPHCKPN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002341; Organic compounds; Benzenoids; Phenol ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018801.txt b/BAFG/MSBNK-BAFG-CSL23111018801.txt index 3e504b69287..e222c3a7b7b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018801.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018801.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC=CC=C1OCC2=CC=CC=C2C(=NOC)C(=O)OC CH$IUPAC: InChI=1S/C18H19NO4/c1-13-8-4-7-11-16(13)23-12-14-9-5-6-10-15(14)17(19-22-3)18(20)21-2/h4-11H,12H2,1-3H3 CH$LINK: CAS 143390-89-0 CH$LINK: INCHIKEY ZOTBXTZVPHCKPN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002341; Organic compounds; Benzenoids; Phenol ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018802.txt b/BAFG/MSBNK-BAFG-CSL23111018802.txt index c4f238bbc88..7eee01315e6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018802.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018802.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC=CC=C1OCC2=CC=CC=C2C(=NOC)C(=O)OC CH$IUPAC: InChI=1S/C18H19NO4/c1-13-8-4-7-11-16(13)23-12-14-9-5-6-10-15(14)17(19-22-3)18(20)21-2/h4-11H,12H2,1-3H3 CH$LINK: CAS 143390-89-0 CH$LINK: INCHIKEY ZOTBXTZVPHCKPN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002341; Organic compounds; Benzenoids; Phenol ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018803.txt b/BAFG/MSBNK-BAFG-CSL23111018803.txt index cab329d88d7..be9012dd394 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018803.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018803.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC=CC=C1OCC2=CC=CC=C2C(=NOC)C(=O)OC CH$IUPAC: InChI=1S/C18H19NO4/c1-13-8-4-7-11-16(13)23-12-14-9-5-6-10-15(14)17(19-22-3)18(20)21-2/h4-11H,12H2,1-3H3 CH$LINK: CAS 143390-89-0 CH$LINK: INCHIKEY ZOTBXTZVPHCKPN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002341; Organic compounds; Benzenoids; Phenol ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018804.txt b/BAFG/MSBNK-BAFG-CSL23111018804.txt index c9503a84966..5e2c8928a14 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018804.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018804.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC=CC=C1OCC2=CC=CC=C2C(=NOC)C(=O)OC CH$IUPAC: InChI=1S/C18H19NO4/c1-13-8-4-7-11-16(13)23-12-14-9-5-6-10-15(14)17(19-22-3)18(20)21-2/h4-11H,12H2,1-3H3 CH$LINK: CAS 143390-89-0 CH$LINK: INCHIKEY ZOTBXTZVPHCKPN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002341; Organic compounds; Benzenoids; Phenol ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018805.txt b/BAFG/MSBNK-BAFG-CSL23111018805.txt index 22a083d3c0a..80f400f4496 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018805.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018805.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C(=NC(=O)N(C1=O)C2CCCCC2)N(C)C CH$IUPAC: InChI=1S/C12H20N4O2/c1-14(2)10-13-11(17)16(12(18)15(10)3)9-7-5-4-6-8-9/h9H,4-8H2,1-3H3 CH$LINK: CAS 51235-04-2 CH$LINK: INCHIKEY CAWXEEYDBZRFPE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018806.txt b/BAFG/MSBNK-BAFG-CSL23111018806.txt index b68825d26aa..e0f2a8e18b4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018806.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018806.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C(=NC(=O)N(C1=O)C2CCCCC2)N(C)C CH$IUPAC: InChI=1S/C12H20N4O2/c1-14(2)10-13-11(17)16(12(18)15(10)3)9-7-5-4-6-8-9/h9H,4-8H2,1-3H3 CH$LINK: CAS 51235-04-2 CH$LINK: INCHIKEY CAWXEEYDBZRFPE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018807.txt b/BAFG/MSBNK-BAFG-CSL23111018807.txt index a958515b949..48182348eaa 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018807.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018807.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C(=NC(=O)N(C1=O)C2CCCCC2)N(C)C CH$IUPAC: InChI=1S/C12H20N4O2/c1-14(2)10-13-11(17)16(12(18)15(10)3)9-7-5-4-6-8-9/h9H,4-8H2,1-3H3 CH$LINK: CAS 51235-04-2 CH$LINK: INCHIKEY CAWXEEYDBZRFPE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018808.txt b/BAFG/MSBNK-BAFG-CSL23111018808.txt index 6d47d8acc57..3ded5b4f20f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018808.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018808.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C(=NC(=O)N(C1=O)C2CCCCC2)N(C)C CH$IUPAC: InChI=1S/C12H20N4O2/c1-14(2)10-13-11(17)16(12(18)15(10)3)9-7-5-4-6-8-9/h9H,4-8H2,1-3H3 CH$LINK: CAS 51235-04-2 CH$LINK: INCHIKEY CAWXEEYDBZRFPE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018809.txt b/BAFG/MSBNK-BAFG-CSL23111018809.txt index 8f290bde0ff..e5e2bec6a0f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018809.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018809.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C(=NC(=O)N(C1=O)C2CCCCC2)N(C)C CH$IUPAC: InChI=1S/C12H20N4O2/c1-14(2)10-13-11(17)16(12(18)15(10)3)9-7-5-4-6-8-9/h9H,4-8H2,1-3H3 CH$LINK: CAS 51235-04-2 CH$LINK: INCHIKEY CAWXEEYDBZRFPE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018810.txt b/BAFG/MSBNK-BAFG-CSL23111018810.txt index 66caf21f2df..1172e2ef064 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018810.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018810.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C(=NC(=O)N(C1=O)C2CCCCC2)N(C)C CH$IUPAC: InChI=1S/C12H20N4O2/c1-14(2)10-13-11(17)16(12(18)15(10)3)9-7-5-4-6-8-9/h9H,4-8H2,1-3H3 CH$LINK: CAS 51235-04-2 CH$LINK: INCHIKEY CAWXEEYDBZRFPE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018811.txt b/BAFG/MSBNK-BAFG-CSL23111018811.txt index a98bc798aa7..bf9d85e4ca6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018811.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018811.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C(=NC(=O)N(C1=O)C2CCCCC2)N(C)C CH$IUPAC: InChI=1S/C12H20N4O2/c1-14(2)10-13-11(17)16(12(18)15(10)3)9-7-5-4-6-8-9/h9H,4-8H2,1-3H3 CH$LINK: CAS 51235-04-2 CH$LINK: INCHIKEY CAWXEEYDBZRFPE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018812.txt b/BAFG/MSBNK-BAFG-CSL23111018812.txt index 7217564808f..e6fb35d5586 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018812.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018812.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C(=NC(=O)N(C1=O)C2CCCCC2)N(C)C CH$IUPAC: InChI=1S/C12H20N4O2/c1-14(2)10-13-11(17)16(12(18)15(10)3)9-7-5-4-6-8-9/h9H,4-8H2,1-3H3 CH$LINK: CAS 51235-04-2 CH$LINK: INCHIKEY CAWXEEYDBZRFPE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018813.txt b/BAFG/MSBNK-BAFG-CSL23111018813.txt index 8360930fa7a..9ae09f267c9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018813.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018813.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C(=NC(=O)N(C1=O)C2CCCCC2)N(C)C CH$IUPAC: InChI=1S/C12H20N4O2/c1-14(2)10-13-11(17)16(12(18)15(10)3)9-7-5-4-6-8-9/h9H,4-8H2,1-3H3 CH$LINK: CAS 51235-04-2 CH$LINK: INCHIKEY CAWXEEYDBZRFPE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018814.txt b/BAFG/MSBNK-BAFG-CSL23111018814.txt index 27f316f5a7b..5c7f7382b55 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018814.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018814.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C(=NC(=O)N(C1=O)C2CCCCC2)N(C)C CH$IUPAC: InChI=1S/C12H20N4O2/c1-14(2)10-13-11(17)16(12(18)15(10)3)9-7-5-4-6-8-9/h9H,4-8H2,1-3H3 CH$LINK: CAS 51235-04-2 CH$LINK: INCHIKEY CAWXEEYDBZRFPE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018815.txt b/BAFG/MSBNK-BAFG-CSL23111018815.txt index 5d1837f8545..f70a094e4f7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018815.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018815.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C(=NC(=O)N(C1=O)C2CCCCC2)N(C)C CH$IUPAC: InChI=1S/C12H20N4O2/c1-14(2)10-13-11(17)16(12(18)15(10)3)9-7-5-4-6-8-9/h9H,4-8H2,1-3H3 CH$LINK: CAS 51235-04-2 CH$LINK: INCHIKEY CAWXEEYDBZRFPE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018816.txt b/BAFG/MSBNK-BAFG-CSL23111018816.txt index 0db60d5c50d..86124835cc8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018816.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018816.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C(=NC(=O)N(C1=O)C2CCCCC2)N(C)C CH$IUPAC: InChI=1S/C12H20N4O2/c1-14(2)10-13-11(17)16(12(18)15(10)3)9-7-5-4-6-8-9/h9H,4-8H2,1-3H3 CH$LINK: CAS 51235-04-2 CH$LINK: INCHIKEY CAWXEEYDBZRFPE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018817.txt b/BAFG/MSBNK-BAFG-CSL23111018817.txt index b5d3d62c978..8913038c649 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018817.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018817.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C(=NC(=O)N(C1=O)C2CCCCC2)N(C)C CH$IUPAC: InChI=1S/C12H20N4O2/c1-14(2)10-13-11(17)16(12(18)15(10)3)9-7-5-4-6-8-9/h9H,4-8H2,1-3H3 CH$LINK: CAS 51235-04-2 CH$LINK: INCHIKEY CAWXEEYDBZRFPE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018818.txt b/BAFG/MSBNK-BAFG-CSL23111018818.txt index 9c09a63c978..68f4f64a336 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018818.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018818.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C(=NC(=O)N(C1=O)C2CCCCC2)N(C)C CH$IUPAC: InChI=1S/C12H20N4O2/c1-14(2)10-13-11(17)16(12(18)15(10)3)9-7-5-4-6-8-9/h9H,4-8H2,1-3H3 CH$LINK: CAS 51235-04-2 CH$LINK: INCHIKEY CAWXEEYDBZRFPE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018819.txt b/BAFG/MSBNK-BAFG-CSL23111018819.txt index 3ee6a558a03..711cdaaa283 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018819.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018819.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C(=NC(=O)N(C1=O)C2CCCCC2)N(C)C CH$IUPAC: InChI=1S/C12H20N4O2/c1-14(2)10-13-11(17)16(12(18)15(10)3)9-7-5-4-6-8-9/h9H,4-8H2,1-3H3 CH$LINK: CAS 51235-04-2 CH$LINK: INCHIKEY CAWXEEYDBZRFPE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018820.txt b/BAFG/MSBNK-BAFG-CSL23111018820.txt index a8d017887f3..03c1520fe85 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018820.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018820.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C(=NC(=O)N(C1=O)C2CCCCC2)N(C)C CH$IUPAC: InChI=1S/C12H20N4O2/c1-14(2)10-13-11(17)16(12(18)15(10)3)9-7-5-4-6-8-9/h9H,4-8H2,1-3H3 CH$LINK: CAS 51235-04-2 CH$LINK: INCHIKEY CAWXEEYDBZRFPE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018821.txt b/BAFG/MSBNK-BAFG-CSL23111018821.txt index c0257d6570b..460ea27dcf2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018821.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018821.txt @@ -15,6 +15,7 @@ CH$SMILES: C[Si](CN1C=NC=N1)(C2=CC=C(C=C2)F)C3=CC=C(C=C3)F CH$IUPAC: InChI=1S/C16H15F2N3Si/c1-22(12-21-11-19-10-20-21,15-6-2-13(17)3-7-15)16-8-4-14(18)5-9-16/h2-11H,12H2,1H3 CH$LINK: CAS 85509-19-9 CH$LINK: INCHIKEY FQKUGOMFVDPBIZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018822.txt b/BAFG/MSBNK-BAFG-CSL23111018822.txt index 07ba85499b6..5f99733e7b8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018822.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018822.txt @@ -15,6 +15,7 @@ CH$SMILES: C[Si](CN1C=NC=N1)(C2=CC=C(C=C2)F)C3=CC=C(C=C3)F CH$IUPAC: InChI=1S/C16H15F2N3Si/c1-22(12-21-11-19-10-20-21,15-6-2-13(17)3-7-15)16-8-4-14(18)5-9-16/h2-11H,12H2,1H3 CH$LINK: CAS 85509-19-9 CH$LINK: INCHIKEY FQKUGOMFVDPBIZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018823.txt b/BAFG/MSBNK-BAFG-CSL23111018823.txt index 5ad3f54fd19..8f65ef76d29 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018823.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018823.txt @@ -15,6 +15,7 @@ CH$SMILES: C[Si](CN1C=NC=N1)(C2=CC=C(C=C2)F)C3=CC=C(C=C3)F CH$IUPAC: InChI=1S/C16H15F2N3Si/c1-22(12-21-11-19-10-20-21,15-6-2-13(17)3-7-15)16-8-4-14(18)5-9-16/h2-11H,12H2,1H3 CH$LINK: CAS 85509-19-9 CH$LINK: INCHIKEY FQKUGOMFVDPBIZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018824.txt b/BAFG/MSBNK-BAFG-CSL23111018824.txt index 209543b501a..8866016eb3c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018824.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018824.txt @@ -15,6 +15,7 @@ CH$SMILES: C[Si](CN1C=NC=N1)(C2=CC=C(C=C2)F)C3=CC=C(C=C3)F CH$IUPAC: InChI=1S/C16H15F2N3Si/c1-22(12-21-11-19-10-20-21,15-6-2-13(17)3-7-15)16-8-4-14(18)5-9-16/h2-11H,12H2,1H3 CH$LINK: CAS 85509-19-9 CH$LINK: INCHIKEY FQKUGOMFVDPBIZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018825.txt b/BAFG/MSBNK-BAFG-CSL23111018825.txt index b8eb04e2b41..f0fc2a89dce 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018825.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018825.txt @@ -15,6 +15,7 @@ CH$SMILES: C[Si](CN1C=NC=N1)(C2=CC=C(C=C2)F)C3=CC=C(C=C3)F CH$IUPAC: InChI=1S/C16H15F2N3Si/c1-22(12-21-11-19-10-20-21,15-6-2-13(17)3-7-15)16-8-4-14(18)5-9-16/h2-11H,12H2,1H3 CH$LINK: CAS 85509-19-9 CH$LINK: INCHIKEY FQKUGOMFVDPBIZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018826.txt b/BAFG/MSBNK-BAFG-CSL23111018826.txt index 3cba17e55aa..b278733eac7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018826.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018826.txt @@ -15,6 +15,7 @@ CH$SMILES: C[Si](CN1C=NC=N1)(C2=CC=C(C=C2)F)C3=CC=C(C=C3)F CH$IUPAC: InChI=1S/C16H15F2N3Si/c1-22(12-21-11-19-10-20-21,15-6-2-13(17)3-7-15)16-8-4-14(18)5-9-16/h2-11H,12H2,1H3 CH$LINK: CAS 85509-19-9 CH$LINK: INCHIKEY FQKUGOMFVDPBIZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018827.txt b/BAFG/MSBNK-BAFG-CSL23111018827.txt index f7cffbedf82..5577069915b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018827.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018827.txt @@ -15,6 +15,7 @@ CH$SMILES: C[Si](CN1C=NC=N1)(C2=CC=C(C=C2)F)C3=CC=C(C=C3)F CH$IUPAC: InChI=1S/C16H15F2N3Si/c1-22(12-21-11-19-10-20-21,15-6-2-13(17)3-7-15)16-8-4-14(18)5-9-16/h2-11H,12H2,1H3 CH$LINK: CAS 85509-19-9 CH$LINK: INCHIKEY FQKUGOMFVDPBIZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018828.txt b/BAFG/MSBNK-BAFG-CSL23111018828.txt index 22793bf3ea6..107f4fdaa1b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018828.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018828.txt @@ -15,6 +15,7 @@ CH$SMILES: C[Si](CN1C=NC=N1)(C2=CC=C(C=C2)F)C3=CC=C(C=C3)F CH$IUPAC: InChI=1S/C16H15F2N3Si/c1-22(12-21-11-19-10-20-21,15-6-2-13(17)3-7-15)16-8-4-14(18)5-9-16/h2-11H,12H2,1H3 CH$LINK: CAS 85509-19-9 CH$LINK: INCHIKEY FQKUGOMFVDPBIZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018829.txt b/BAFG/MSBNK-BAFG-CSL23111018829.txt index f335ea4e27b..6f688bb8069 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018829.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018829.txt @@ -15,6 +15,7 @@ CH$SMILES: C[Si](CN1C=NC=N1)(C2=CC=C(C=C2)F)C3=CC=C(C=C3)F CH$IUPAC: InChI=1S/C16H15F2N3Si/c1-22(12-21-11-19-10-20-21,15-6-2-13(17)3-7-15)16-8-4-14(18)5-9-16/h2-11H,12H2,1H3 CH$LINK: CAS 85509-19-9 CH$LINK: INCHIKEY FQKUGOMFVDPBIZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018830.txt b/BAFG/MSBNK-BAFG-CSL23111018830.txt index dbf3698a7ab..36954c7bc82 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018830.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018830.txt @@ -15,6 +15,7 @@ CH$SMILES: C[Si](CN1C=NC=N1)(C2=CC=C(C=C2)F)C3=CC=C(C=C3)F CH$IUPAC: InChI=1S/C16H15F2N3Si/c1-22(12-21-11-19-10-20-21,15-6-2-13(17)3-7-15)16-8-4-14(18)5-9-16/h2-11H,12H2,1H3 CH$LINK: CAS 85509-19-9 CH$LINK: INCHIKEY FQKUGOMFVDPBIZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018831.txt b/BAFG/MSBNK-BAFG-CSL23111018831.txt index fb2a83b4326..41efed74995 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018831.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018831.txt @@ -15,6 +15,7 @@ CH$SMILES: C[Si](CN1C=NC=N1)(C2=CC=C(C=C2)F)C3=CC=C(C=C3)F CH$IUPAC: InChI=1S/C16H15F2N3Si/c1-22(12-21-11-19-10-20-21,15-6-2-13(17)3-7-15)16-8-4-14(18)5-9-16/h2-11H,12H2,1H3 CH$LINK: CAS 85509-19-9 CH$LINK: INCHIKEY FQKUGOMFVDPBIZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018832.txt b/BAFG/MSBNK-BAFG-CSL23111018832.txt index 4d5215772a9..b0670638a6c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018832.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018832.txt @@ -15,6 +15,7 @@ CH$SMILES: C[Si](CN1C=NC=N1)(C2=CC=C(C=C2)F)C3=CC=C(C=C3)F CH$IUPAC: InChI=1S/C16H15F2N3Si/c1-22(12-21-11-19-10-20-21,15-6-2-13(17)3-7-15)16-8-4-14(18)5-9-16/h2-11H,12H2,1H3 CH$LINK: CAS 85509-19-9 CH$LINK: INCHIKEY FQKUGOMFVDPBIZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018833.txt b/BAFG/MSBNK-BAFG-CSL23111018833.txt index e979e209fb6..48b19deb880 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018833.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018833.txt @@ -15,6 +15,7 @@ CH$SMILES: C[Si](CN1C=NC=N1)(C2=CC=C(C=C2)F)C3=CC=C(C=C3)F CH$IUPAC: InChI=1S/C16H15F2N3Si/c1-22(12-21-11-19-10-20-21,15-6-2-13(17)3-7-15)16-8-4-14(18)5-9-16/h2-11H,12H2,1H3 CH$LINK: CAS 85509-19-9 CH$LINK: INCHIKEY FQKUGOMFVDPBIZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018834.txt b/BAFG/MSBNK-BAFG-CSL23111018834.txt index eb09c88c570..ff78f7194e5 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018834.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018834.txt @@ -15,6 +15,7 @@ CH$SMILES: C[Si](CN1C=NC=N1)(C2=CC=C(C=C2)F)C3=CC=C(C=C3)F CH$IUPAC: InChI=1S/C16H15F2N3Si/c1-22(12-21-11-19-10-20-21,15-6-2-13(17)3-7-15)16-8-4-14(18)5-9-16/h2-11H,12H2,1H3 CH$LINK: CAS 85509-19-9 CH$LINK: INCHIKEY FQKUGOMFVDPBIZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018835.txt b/BAFG/MSBNK-BAFG-CSL23111018835.txt index 0410462daee..3a530c4ca9f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018835.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018835.txt @@ -15,6 +15,7 @@ CH$SMILES: C[Si](CN1C=NC=N1)(C2=CC=C(C=C2)F)C3=CC=C(C=C3)F CH$IUPAC: InChI=1S/C16H15F2N3Si/c1-22(12-21-11-19-10-20-21,15-6-2-13(17)3-7-15)16-8-4-14(18)5-9-16/h2-11H,12H2,1H3 CH$LINK: CAS 85509-19-9 CH$LINK: INCHIKEY FQKUGOMFVDPBIZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018836.txt b/BAFG/MSBNK-BAFG-CSL23111018836.txt index b67e0d194e4..25deda1c14a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018836.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018836.txt @@ -15,6 +15,7 @@ CH$SMILES: C[Si](CN1C=NC=N1)(C2=CC=C(C=C2)F)C3=CC=C(C=C3)F CH$IUPAC: InChI=1S/C16H15F2N3Si/c1-22(12-21-11-19-10-20-21,15-6-2-13(17)3-7-15)16-8-4-14(18)5-9-16/h2-11H,12H2,1H3 CH$LINK: CAS 85509-19-9 CH$LINK: INCHIKEY FQKUGOMFVDPBIZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018837.txt b/BAFG/MSBNK-BAFG-CSL23111018837.txt index a9af3bee1f6..6cc0fc67806 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018837.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018837.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC2=C(C=C1F)C(=O)N(C(=N2)N3C=NC=N3)C4=C(C=C(C=C4)Cl)Cl CH$IUPAC: InChI=1S/C16H8Cl2FN5O/c17-9-1-4-14(12(18)5-9)24-15(25)11-6-10(19)2-3-13(11)22-16(24)23-8-20-7-21-23/h1-8H CH$LINK: CAS 136426-54-5 CH$LINK: INCHIKEY IJJVMEJXYNJXOJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004789; Organic compounds; Organoheterocyclic compounds; Diazanaphthalenes; Benzodiazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018838.txt b/BAFG/MSBNK-BAFG-CSL23111018838.txt index f52616ad8a5..8b761ca33ec 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018838.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018838.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC2=C(C=C1F)C(=O)N(C(=N2)N3C=NC=N3)C4=C(C=C(C=C4)Cl)Cl CH$IUPAC: InChI=1S/C16H8Cl2FN5O/c17-9-1-4-14(12(18)5-9)24-15(25)11-6-10(19)2-3-13(11)22-16(24)23-8-20-7-21-23/h1-8H CH$LINK: CAS 136426-54-5 CH$LINK: INCHIKEY IJJVMEJXYNJXOJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004789; Organic compounds; Organoheterocyclic compounds; Diazanaphthalenes; Benzodiazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018839.txt b/BAFG/MSBNK-BAFG-CSL23111018839.txt index c9e4f2d6fec..209b7a1c353 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018839.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018839.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC2=C(C=C1F)C(=O)N(C(=N2)N3C=NC=N3)C4=C(C=C(C=C4)Cl)Cl CH$IUPAC: InChI=1S/C16H8Cl2FN5O/c17-9-1-4-14(12(18)5-9)24-15(25)11-6-10(19)2-3-13(11)22-16(24)23-8-20-7-21-23/h1-8H CH$LINK: CAS 136426-54-5 CH$LINK: INCHIKEY IJJVMEJXYNJXOJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004789; Organic compounds; Organoheterocyclic compounds; Diazanaphthalenes; Benzodiazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018840.txt b/BAFG/MSBNK-BAFG-CSL23111018840.txt index e310f144ef1..f339c7c23eb 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018840.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018840.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC2=C(C=C1F)C(=O)N(C(=N2)N3C=NC=N3)C4=C(C=C(C=C4)Cl)Cl CH$IUPAC: InChI=1S/C16H8Cl2FN5O/c17-9-1-4-14(12(18)5-9)24-15(25)11-6-10(19)2-3-13(11)22-16(24)23-8-20-7-21-23/h1-8H CH$LINK: CAS 136426-54-5 CH$LINK: INCHIKEY IJJVMEJXYNJXOJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004789; Organic compounds; Organoheterocyclic compounds; Diazanaphthalenes; Benzodiazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018841.txt b/BAFG/MSBNK-BAFG-CSL23111018841.txt index 70ab80fa630..d3b3e163bea 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018841.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018841.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC2=C(C=C1F)C(=O)N(C(=N2)N3C=NC=N3)C4=C(C=C(C=C4)Cl)Cl CH$IUPAC: InChI=1S/C16H8Cl2FN5O/c17-9-1-4-14(12(18)5-9)24-15(25)11-6-10(19)2-3-13(11)22-16(24)23-8-20-7-21-23/h1-8H CH$LINK: CAS 136426-54-5 CH$LINK: INCHIKEY IJJVMEJXYNJXOJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004789; Organic compounds; Organoheterocyclic compounds; Diazanaphthalenes; Benzodiazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018842.txt b/BAFG/MSBNK-BAFG-CSL23111018842.txt index 2aa99c6e17d..21152b69ae2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018842.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018842.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC2=C(C=C1F)C(=O)N(C(=N2)N3C=NC=N3)C4=C(C=C(C=C4)Cl)Cl CH$IUPAC: InChI=1S/C16H8Cl2FN5O/c17-9-1-4-14(12(18)5-9)24-15(25)11-6-10(19)2-3-13(11)22-16(24)23-8-20-7-21-23/h1-8H CH$LINK: CAS 136426-54-5 CH$LINK: INCHIKEY IJJVMEJXYNJXOJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004789; Organic compounds; Organoheterocyclic compounds; Diazanaphthalenes; Benzodiazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018843.txt b/BAFG/MSBNK-BAFG-CSL23111018843.txt index b3f8dadeb62..cff5eefc5a0 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018843.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018843.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC2=C(C=C1F)C(=O)N(C(=N2)N3C=NC=N3)C4=C(C=C(C=C4)Cl)Cl CH$IUPAC: InChI=1S/C16H8Cl2FN5O/c17-9-1-4-14(12(18)5-9)24-15(25)11-6-10(19)2-3-13(11)22-16(24)23-8-20-7-21-23/h1-8H CH$LINK: CAS 136426-54-5 CH$LINK: INCHIKEY IJJVMEJXYNJXOJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004789; Organic compounds; Organoheterocyclic compounds; Diazanaphthalenes; Benzodiazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018844.txt b/BAFG/MSBNK-BAFG-CSL23111018844.txt index 8937fade139..4b6e0475819 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018844.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018844.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC2=C(C=C1F)C(=O)N(C(=N2)N3C=NC=N3)C4=C(C=C(C=C4)Cl)Cl CH$IUPAC: InChI=1S/C16H8Cl2FN5O/c17-9-1-4-14(12(18)5-9)24-15(25)11-6-10(19)2-3-13(11)22-16(24)23-8-20-7-21-23/h1-8H CH$LINK: CAS 136426-54-5 CH$LINK: INCHIKEY IJJVMEJXYNJXOJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004789; Organic compounds; Organoheterocyclic compounds; Diazanaphthalenes; Benzodiazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018845.txt b/BAFG/MSBNK-BAFG-CSL23111018845.txt index ffe5ece2d4b..4ecb0435b07 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018845.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018845.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC2=C(C=C1F)C(=O)N(C(=N2)N3C=NC=N3)C4=C(C=C(C=C4)Cl)Cl CH$IUPAC: InChI=1S/C16H8Cl2FN5O/c17-9-1-4-14(12(18)5-9)24-15(25)11-6-10(19)2-3-13(11)22-16(24)23-8-20-7-21-23/h1-8H CH$LINK: CAS 136426-54-5 CH$LINK: INCHIKEY IJJVMEJXYNJXOJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004789; Organic compounds; Organoheterocyclic compounds; Diazanaphthalenes; Benzodiazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018846.txt b/BAFG/MSBNK-BAFG-CSL23111018846.txt index ddb5048267a..9549c1c284e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018846.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018846.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC2=C(C=C1F)C(=O)N(C(=N2)N3C=NC=N3)C4=C(C=C(C=C4)Cl)Cl CH$IUPAC: InChI=1S/C16H8Cl2FN5O/c17-9-1-4-14(12(18)5-9)24-15(25)11-6-10(19)2-3-13(11)22-16(24)23-8-20-7-21-23/h1-8H CH$LINK: CAS 136426-54-5 CH$LINK: INCHIKEY IJJVMEJXYNJXOJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004789; Organic compounds; Organoheterocyclic compounds; Diazanaphthalenes; Benzodiazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018847.txt b/BAFG/MSBNK-BAFG-CSL23111018847.txt index 21f588dd867..03def1888da 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018847.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018847.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC2=C(C=C1F)C(=O)N(C(=N2)N3C=NC=N3)C4=C(C=C(C=C4)Cl)Cl CH$IUPAC: InChI=1S/C16H8Cl2FN5O/c17-9-1-4-14(12(18)5-9)24-15(25)11-6-10(19)2-3-13(11)22-16(24)23-8-20-7-21-23/h1-8H CH$LINK: CAS 136426-54-5 CH$LINK: INCHIKEY IJJVMEJXYNJXOJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004789; Organic compounds; Organoheterocyclic compounds; Diazanaphthalenes; Benzodiazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018848.txt b/BAFG/MSBNK-BAFG-CSL23111018848.txt index 177c035e709..f18982a594d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018848.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018848.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC2=C(C=C1F)C(=O)N(C(=N2)N3C=NC=N3)C4=C(C=C(C=C4)Cl)Cl CH$IUPAC: InChI=1S/C16H8Cl2FN5O/c17-9-1-4-14(12(18)5-9)24-15(25)11-6-10(19)2-3-13(11)22-16(24)23-8-20-7-21-23/h1-8H CH$LINK: CAS 136426-54-5 CH$LINK: INCHIKEY IJJVMEJXYNJXOJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004789; Organic compounds; Organoheterocyclic compounds; Diazanaphthalenes; Benzodiazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018849.txt b/BAFG/MSBNK-BAFG-CSL23111018849.txt index 82614ee5a80..cd3be444045 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018849.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018849.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC2=C(C=C1F)C(=O)N(C(=N2)N3C=NC=N3)C4=C(C=C(C=C4)Cl)Cl CH$IUPAC: InChI=1S/C16H8Cl2FN5O/c17-9-1-4-14(12(18)5-9)24-15(25)11-6-10(19)2-3-13(11)22-16(24)23-8-20-7-21-23/h1-8H CH$LINK: CAS 136426-54-5 CH$LINK: INCHIKEY IJJVMEJXYNJXOJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004789; Organic compounds; Organoheterocyclic compounds; Diazanaphthalenes; Benzodiazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018850.txt b/BAFG/MSBNK-BAFG-CSL23111018850.txt index 0b00f958b25..1f025fc0b8f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018850.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018850.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC2=C(C=C1F)C(=O)N(C(=N2)N3C=NC=N3)C4=C(C=C(C=C4)Cl)Cl CH$IUPAC: InChI=1S/C16H8Cl2FN5O/c17-9-1-4-14(12(18)5-9)24-15(25)11-6-10(19)2-3-13(11)22-16(24)23-8-20-7-21-23/h1-8H CH$LINK: CAS 136426-54-5 CH$LINK: INCHIKEY IJJVMEJXYNJXOJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004789; Organic compounds; Organoheterocyclic compounds; Diazanaphthalenes; Benzodiazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018851.txt b/BAFG/MSBNK-BAFG-CSL23111018851.txt index c9a8a1a659c..08bdbc9c104 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018851.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018851.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC2=C(C=C1F)C(=O)N(C(=N2)N3C=NC=N3)C4=C(C=C(C=C4)Cl)Cl CH$IUPAC: InChI=1S/C16H8Cl2FN5O/c17-9-1-4-14(12(18)5-9)24-15(25)11-6-10(19)2-3-13(11)22-16(24)23-8-20-7-21-23/h1-8H CH$LINK: CAS 136426-54-5 CH$LINK: INCHIKEY IJJVMEJXYNJXOJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004789; Organic compounds; Organoheterocyclic compounds; Diazanaphthalenes; Benzodiazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018852.txt b/BAFG/MSBNK-BAFG-CSL23111018852.txt index d045833eae6..c03946c88fc 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018852.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018852.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC2=C(C=C1F)C(=O)N(C(=N2)N3C=NC=N3)C4=C(C=C(C=C4)Cl)Cl CH$IUPAC: InChI=1S/C16H8Cl2FN5O/c17-9-1-4-14(12(18)5-9)24-15(25)11-6-10(19)2-3-13(11)22-16(24)23-8-20-7-21-23/h1-8H CH$LINK: CAS 136426-54-5 CH$LINK: INCHIKEY IJJVMEJXYNJXOJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004789; Organic compounds; Organoheterocyclic compounds; Diazanaphthalenes; Benzodiazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018853.txt b/BAFG/MSBNK-BAFG-CSL23111018853.txt index 0c8d9babbe2..8adba6d8322 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018853.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018853.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC1=C(C(=CC=C1)CC)N(COC)C(=O)CCl CH$IUPAC: InChI=1S/C14H20ClNO2/c1-4-11-7-6-8-12(5-2)14(11)16(10-18-3)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3 CH$LINK: CAS 15972-60-8 CH$LINK: INCHIKEY XCSGPAVHZFQHGE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018854.txt b/BAFG/MSBNK-BAFG-CSL23111018854.txt index 3c10f629b54..b8b4de48084 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018854.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018854.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC1=C(C(=CC=C1)CC)N(COC)C(=O)CCl CH$IUPAC: InChI=1S/C14H20ClNO2/c1-4-11-7-6-8-12(5-2)14(11)16(10-18-3)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3 CH$LINK: CAS 15972-60-8 CH$LINK: INCHIKEY XCSGPAVHZFQHGE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018855.txt b/BAFG/MSBNK-BAFG-CSL23111018855.txt index 787e933d327..4c0a22709c3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018855.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018855.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC1=C(C(=CC=C1)CC)N(COC)C(=O)CCl CH$IUPAC: InChI=1S/C14H20ClNO2/c1-4-11-7-6-8-12(5-2)14(11)16(10-18-3)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3 CH$LINK: CAS 15972-60-8 CH$LINK: INCHIKEY XCSGPAVHZFQHGE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018856.txt b/BAFG/MSBNK-BAFG-CSL23111018856.txt index f3f60c88af2..ce646c66f21 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018856.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018856.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC1=C(C(=CC=C1)CC)N(COC)C(=O)CCl CH$IUPAC: InChI=1S/C14H20ClNO2/c1-4-11-7-6-8-12(5-2)14(11)16(10-18-3)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3 CH$LINK: CAS 15972-60-8 CH$LINK: INCHIKEY XCSGPAVHZFQHGE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018857.txt b/BAFG/MSBNK-BAFG-CSL23111018857.txt index 45617157144..c2bf9fadb90 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018857.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018857.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC1=C(C(=CC=C1)CC)N(COC)C(=O)CCl CH$IUPAC: InChI=1S/C14H20ClNO2/c1-4-11-7-6-8-12(5-2)14(11)16(10-18-3)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3 CH$LINK: CAS 15972-60-8 CH$LINK: INCHIKEY XCSGPAVHZFQHGE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018858.txt b/BAFG/MSBNK-BAFG-CSL23111018858.txt index 2ecd99f9018..2000349e51e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018858.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018858.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC1=C(C(=CC=C1)CC)N(COC)C(=O)CCl CH$IUPAC: InChI=1S/C14H20ClNO2/c1-4-11-7-6-8-12(5-2)14(11)16(10-18-3)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3 CH$LINK: CAS 15972-60-8 CH$LINK: INCHIKEY XCSGPAVHZFQHGE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018859.txt b/BAFG/MSBNK-BAFG-CSL23111018859.txt index 31b62c85f1a..aedc4b5bff8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018859.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018859.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC1=C(C(=CC=C1)CC)N(COC)C(=O)CCl CH$IUPAC: InChI=1S/C14H20ClNO2/c1-4-11-7-6-8-12(5-2)14(11)16(10-18-3)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3 CH$LINK: CAS 15972-60-8 CH$LINK: INCHIKEY XCSGPAVHZFQHGE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018860.txt b/BAFG/MSBNK-BAFG-CSL23111018860.txt index a2ecd11a909..043d5d903af 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018860.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018860.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC1=C(C(=CC=C1)CC)N(COC)C(=O)CCl CH$IUPAC: InChI=1S/C14H20ClNO2/c1-4-11-7-6-8-12(5-2)14(11)16(10-18-3)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3 CH$LINK: CAS 15972-60-8 CH$LINK: INCHIKEY XCSGPAVHZFQHGE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018861.txt b/BAFG/MSBNK-BAFG-CSL23111018861.txt index bb364f8c1c6..9df16ae2a7a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018861.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018861.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC1=C(C(=CC=C1)CC)N(COC)C(=O)CCl CH$IUPAC: InChI=1S/C14H20ClNO2/c1-4-11-7-6-8-12(5-2)14(11)16(10-18-3)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3 CH$LINK: CAS 15972-60-8 CH$LINK: INCHIKEY XCSGPAVHZFQHGE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018862.txt b/BAFG/MSBNK-BAFG-CSL23111018862.txt index dd1837ef9d2..72c49221227 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018862.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018862.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC1=C(C(=CC=C1)CC)N(COC)C(=O)CCl CH$IUPAC: InChI=1S/C14H20ClNO2/c1-4-11-7-6-8-12(5-2)14(11)16(10-18-3)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3 CH$LINK: CAS 15972-60-8 CH$LINK: INCHIKEY XCSGPAVHZFQHGE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018863.txt b/BAFG/MSBNK-BAFG-CSL23111018863.txt index 8bae64a68f8..3874d04afba 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018863.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018863.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC1=C(C(=CC=C1)CC)N(COC)C(=O)CCl CH$IUPAC: InChI=1S/C14H20ClNO2/c1-4-11-7-6-8-12(5-2)14(11)16(10-18-3)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3 CH$LINK: CAS 15972-60-8 CH$LINK: INCHIKEY XCSGPAVHZFQHGE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018864.txt b/BAFG/MSBNK-BAFG-CSL23111018864.txt index fc7e3c293a2..2d7ee63e778 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018864.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018864.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC1=C(C(=CC=C1)CC)N(COC)C(=O)CCl CH$IUPAC: InChI=1S/C14H20ClNO2/c1-4-11-7-6-8-12(5-2)14(11)16(10-18-3)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3 CH$LINK: CAS 15972-60-8 CH$LINK: INCHIKEY XCSGPAVHZFQHGE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018865.txt b/BAFG/MSBNK-BAFG-CSL23111018865.txt index 93cea57581f..c59dfd8d573 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018865.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018865.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC1=C(C(=CC=C1)CC)N(COC)C(=O)CCl CH$IUPAC: InChI=1S/C14H20ClNO2/c1-4-11-7-6-8-12(5-2)14(11)16(10-18-3)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3 CH$LINK: CAS 15972-60-8 CH$LINK: INCHIKEY XCSGPAVHZFQHGE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018866.txt b/BAFG/MSBNK-BAFG-CSL23111018866.txt index 3bad0995a01..3a605ec7f7c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018866.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018866.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC1=C(C(=CC=C1)CC)N(COC)C(=O)CCl CH$IUPAC: InChI=1S/C14H20ClNO2/c1-4-11-7-6-8-12(5-2)14(11)16(10-18-3)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3 CH$LINK: CAS 15972-60-8 CH$LINK: INCHIKEY XCSGPAVHZFQHGE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018867.txt b/BAFG/MSBNK-BAFG-CSL23111018867.txt index c4eb9368949..1cbcfeb7393 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018867.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018867.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC1=C(C(=CC=C1)CC)N(COC)C(=O)CCl CH$IUPAC: InChI=1S/C14H20ClNO2/c1-4-11-7-6-8-12(5-2)14(11)16(10-18-3)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3 CH$LINK: CAS 15972-60-8 CH$LINK: INCHIKEY XCSGPAVHZFQHGE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018868.txt b/BAFG/MSBNK-BAFG-CSL23111018868.txt index 87ce53e616d..0e584bc9745 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018868.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018868.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC1=C(C(=CC=C1)CC)N(COC)C(=O)CCl CH$IUPAC: InChI=1S/C14H20ClNO2/c1-4-11-7-6-8-12(5-2)14(11)16(10-18-3)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3 CH$LINK: CAS 15972-60-8 CH$LINK: INCHIKEY XCSGPAVHZFQHGE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018869.txt b/BAFG/MSBNK-BAFG-CSL23111018869.txt index 77effaffa00..448ebcf0b29 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018869.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018869.txt @@ -15,6 +15,7 @@ CH$SMILES: COP(=S)(OC)OC1=CC=C(C=C1)[N+](=O)[O-] CH$IUPAC: InChI=1S/C8H10NO5PS/c1-12-15(16,13-2)14-8-5-3-7(4-6-8)9(10)11/h3-6H,1-2H3 CH$LINK: CAS 298-00-0 CH$LINK: INCHIKEY RLBIQVVOMOPOHC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001572; Organic compounds; Organic acids and derivatives; Organic thiophosphoric acids and derivatives; Thiophosphoric acid esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018870.txt b/BAFG/MSBNK-BAFG-CSL23111018870.txt index 0612abb8d1a..8ca2e5f3197 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018870.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018870.txt @@ -15,6 +15,7 @@ CH$SMILES: COP(=S)(OC)OC1=CC=C(C=C1)[N+](=O)[O-] CH$IUPAC: InChI=1S/C8H10NO5PS/c1-12-15(16,13-2)14-8-5-3-7(4-6-8)9(10)11/h3-6H,1-2H3 CH$LINK: CAS 298-00-0 CH$LINK: INCHIKEY RLBIQVVOMOPOHC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001572; Organic compounds; Organic acids and derivatives; Organic thiophosphoric acids and derivatives; Thiophosphoric acid esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018871.txt b/BAFG/MSBNK-BAFG-CSL23111018871.txt index 80d09641a29..484b3674d6f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018871.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018871.txt @@ -15,6 +15,7 @@ CH$SMILES: COP(=S)(OC)OC1=CC=C(C=C1)[N+](=O)[O-] CH$IUPAC: InChI=1S/C8H10NO5PS/c1-12-15(16,13-2)14-8-5-3-7(4-6-8)9(10)11/h3-6H,1-2H3 CH$LINK: CAS 298-00-0 CH$LINK: INCHIKEY RLBIQVVOMOPOHC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001572; Organic compounds; Organic acids and derivatives; Organic thiophosphoric acids and derivatives; Thiophosphoric acid esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018872.txt b/BAFG/MSBNK-BAFG-CSL23111018872.txt index 8291bd12a77..c1d5de5b9b2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018872.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018872.txt @@ -15,6 +15,7 @@ CH$SMILES: COP(=S)(OC)OC1=CC=C(C=C1)[N+](=O)[O-] CH$IUPAC: InChI=1S/C8H10NO5PS/c1-12-15(16,13-2)14-8-5-3-7(4-6-8)9(10)11/h3-6H,1-2H3 CH$LINK: CAS 298-00-0 CH$LINK: INCHIKEY RLBIQVVOMOPOHC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001572; Organic compounds; Organic acids and derivatives; Organic thiophosphoric acids and derivatives; Thiophosphoric acid esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018873.txt b/BAFG/MSBNK-BAFG-CSL23111018873.txt index f6db805f13d..40c3949195b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018873.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018873.txt @@ -15,6 +15,7 @@ CH$SMILES: COP(=S)(OC)OC1=CC=C(C=C1)[N+](=O)[O-] CH$IUPAC: InChI=1S/C8H10NO5PS/c1-12-15(16,13-2)14-8-5-3-7(4-6-8)9(10)11/h3-6H,1-2H3 CH$LINK: CAS 298-00-0 CH$LINK: INCHIKEY RLBIQVVOMOPOHC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001572; Organic compounds; Organic acids and derivatives; Organic thiophosphoric acids and derivatives; Thiophosphoric acid esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018874.txt b/BAFG/MSBNK-BAFG-CSL23111018874.txt index 9d655c696af..09ad3d73626 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018874.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018874.txt @@ -15,6 +15,7 @@ CH$SMILES: COP(=S)(OC)OC1=CC=C(C=C1)[N+](=O)[O-] CH$IUPAC: InChI=1S/C8H10NO5PS/c1-12-15(16,13-2)14-8-5-3-7(4-6-8)9(10)11/h3-6H,1-2H3 CH$LINK: CAS 298-00-0 CH$LINK: INCHIKEY RLBIQVVOMOPOHC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001572; Organic compounds; Organic acids and derivatives; Organic thiophosphoric acids and derivatives; Thiophosphoric acid esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018875.txt b/BAFG/MSBNK-BAFG-CSL23111018875.txt index aab5d7d25c1..5a0354b2765 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018875.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018875.txt @@ -15,6 +15,7 @@ CH$SMILES: COP(=S)(OC)OC1=CC=C(C=C1)[N+](=O)[O-] CH$IUPAC: InChI=1S/C8H10NO5PS/c1-12-15(16,13-2)14-8-5-3-7(4-6-8)9(10)11/h3-6H,1-2H3 CH$LINK: CAS 298-00-0 CH$LINK: INCHIKEY RLBIQVVOMOPOHC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001572; Organic compounds; Organic acids and derivatives; Organic thiophosphoric acids and derivatives; Thiophosphoric acid esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018876.txt b/BAFG/MSBNK-BAFG-CSL23111018876.txt index 9bc6d519b87..67b945c6027 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018876.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018876.txt @@ -15,6 +15,7 @@ CH$SMILES: COP(=S)(OC)OC1=CC=C(C=C1)[N+](=O)[O-] CH$IUPAC: InChI=1S/C8H10NO5PS/c1-12-15(16,13-2)14-8-5-3-7(4-6-8)9(10)11/h3-6H,1-2H3 CH$LINK: CAS 298-00-0 CH$LINK: INCHIKEY RLBIQVVOMOPOHC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001572; Organic compounds; Organic acids and derivatives; Organic thiophosphoric acids and derivatives; Thiophosphoric acid esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018877.txt b/BAFG/MSBNK-BAFG-CSL23111018877.txt index 07f01de09a4..1912b0794b6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018877.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018877.txt @@ -15,6 +15,7 @@ CH$SMILES: COP(=S)(OC)OC1=CC=C(C=C1)[N+](=O)[O-] CH$IUPAC: InChI=1S/C8H10NO5PS/c1-12-15(16,13-2)14-8-5-3-7(4-6-8)9(10)11/h3-6H,1-2H3 CH$LINK: CAS 298-00-0 CH$LINK: INCHIKEY RLBIQVVOMOPOHC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001572; Organic compounds; Organic acids and derivatives; Organic thiophosphoric acids and derivatives; Thiophosphoric acid esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018878.txt b/BAFG/MSBNK-BAFG-CSL23111018878.txt index e99fc7a31c8..9a2356a5cff 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018878.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018878.txt @@ -15,6 +15,7 @@ CH$SMILES: COP(=S)(OC)OC1=CC=C(C=C1)[N+](=O)[O-] CH$IUPAC: InChI=1S/C8H10NO5PS/c1-12-15(16,13-2)14-8-5-3-7(4-6-8)9(10)11/h3-6H,1-2H3 CH$LINK: CAS 298-00-0 CH$LINK: INCHIKEY RLBIQVVOMOPOHC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001572; Organic compounds; Organic acids and derivatives; Organic thiophosphoric acids and derivatives; Thiophosphoric acid esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018879.txt b/BAFG/MSBNK-BAFG-CSL23111018879.txt index a8bd1345c0b..fe794e73062 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018879.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018879.txt @@ -15,6 +15,7 @@ CH$SMILES: COP(=S)(OC)OC1=CC=C(C=C1)[N+](=O)[O-] CH$IUPAC: InChI=1S/C8H10NO5PS/c1-12-15(16,13-2)14-8-5-3-7(4-6-8)9(10)11/h3-6H,1-2H3 CH$LINK: CAS 298-00-0 CH$LINK: INCHIKEY RLBIQVVOMOPOHC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001572; Organic compounds; Organic acids and derivatives; Organic thiophosphoric acids and derivatives; Thiophosphoric acid esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018880.txt b/BAFG/MSBNK-BAFG-CSL23111018880.txt index 9f52caf7d3e..e565d21f455 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018880.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018880.txt @@ -15,6 +15,7 @@ CH$SMILES: COP(=S)(OC)OC1=CC=C(C=C1)[N+](=O)[O-] CH$IUPAC: InChI=1S/C8H10NO5PS/c1-12-15(16,13-2)14-8-5-3-7(4-6-8)9(10)11/h3-6H,1-2H3 CH$LINK: CAS 298-00-0 CH$LINK: INCHIKEY RLBIQVVOMOPOHC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001572; Organic compounds; Organic acids and derivatives; Organic thiophosphoric acids and derivatives; Thiophosphoric acid esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018881.txt b/BAFG/MSBNK-BAFG-CSL23111018881.txt index 34726009285..83096100b5a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018881.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018881.txt @@ -15,6 +15,7 @@ CH$SMILES: COP(=S)(OC)OC1=CC=C(C=C1)[N+](=O)[O-] CH$IUPAC: InChI=1S/C8H10NO5PS/c1-12-15(16,13-2)14-8-5-3-7(4-6-8)9(10)11/h3-6H,1-2H3 CH$LINK: CAS 298-00-0 CH$LINK: INCHIKEY RLBIQVVOMOPOHC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001572; Organic compounds; Organic acids and derivatives; Organic thiophosphoric acids and derivatives; Thiophosphoric acid esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018882.txt b/BAFG/MSBNK-BAFG-CSL23111018882.txt index b5c469d51e0..d45eb7d6c18 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018882.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018882.txt @@ -15,6 +15,7 @@ CH$SMILES: COP(=S)(OC)OC1=CC=C(C=C1)[N+](=O)[O-] CH$IUPAC: InChI=1S/C8H10NO5PS/c1-12-15(16,13-2)14-8-5-3-7(4-6-8)9(10)11/h3-6H,1-2H3 CH$LINK: CAS 298-00-0 CH$LINK: INCHIKEY RLBIQVVOMOPOHC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001572; Organic compounds; Organic acids and derivatives; Organic thiophosphoric acids and derivatives; Thiophosphoric acid esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018883.txt b/BAFG/MSBNK-BAFG-CSL23111018883.txt index ac957430603..e9426361c48 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018883.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018883.txt @@ -15,6 +15,7 @@ CH$SMILES: COP(=S)(OC)OC1=CC=C(C=C1)[N+](=O)[O-] CH$IUPAC: InChI=1S/C8H10NO5PS/c1-12-15(16,13-2)14-8-5-3-7(4-6-8)9(10)11/h3-6H,1-2H3 CH$LINK: CAS 298-00-0 CH$LINK: INCHIKEY RLBIQVVOMOPOHC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001572; Organic compounds; Organic acids and derivatives; Organic thiophosphoric acids and derivatives; Thiophosphoric acid esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018884.txt b/BAFG/MSBNK-BAFG-CSL23111018884.txt index 05db3f54fa4..b3252820c02 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018884.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018884.txt @@ -15,6 +15,7 @@ CH$SMILES: COP(=S)(OC)OC1=CC=C(C=C1)[N+](=O)[O-] CH$IUPAC: InChI=1S/C8H10NO5PS/c1-12-15(16,13-2)14-8-5-3-7(4-6-8)9(10)11/h3-6H,1-2H3 CH$LINK: CAS 298-00-0 CH$LINK: INCHIKEY RLBIQVVOMOPOHC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001572; Organic compounds; Organic acids and derivatives; Organic thiophosphoric acids and derivatives; Thiophosphoric acid esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018885.txt b/BAFG/MSBNK-BAFG-CSL23111018885.txt index 96ff9cad0f5..fe430bd0a5f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018885.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018885.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NCC(COC1=CC=C(C=C1)CCOC)O CH$IUPAC: InChI=1S/C15H25NO3/c1-12(2)16-10-14(17)11-19-15-6-4-13(5-7-15)8-9-18-3/h4-7,12,14,16-17H,8-11H2,1-3H3 CH$LINK: CAS 51384-51-1 CH$LINK: INCHIKEY IUBSYMUCCVWXPE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000139; Organic compounds; Benzenoids; Phenols; Tyrosols and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018886.txt b/BAFG/MSBNK-BAFG-CSL23111018886.txt index c01ab95996a..14ba57e147f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018886.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018886.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NCC(COC1=CC=C(C=C1)CCOC)O CH$IUPAC: InChI=1S/C15H25NO3/c1-12(2)16-10-14(17)11-19-15-6-4-13(5-7-15)8-9-18-3/h4-7,12,14,16-17H,8-11H2,1-3H3 CH$LINK: CAS 51384-51-1 CH$LINK: INCHIKEY IUBSYMUCCVWXPE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000139; Organic compounds; Benzenoids; Phenols; Tyrosols and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018887.txt b/BAFG/MSBNK-BAFG-CSL23111018887.txt index 7fc52c694b8..e8408939277 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018887.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018887.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NCC(COC1=CC=C(C=C1)CCOC)O CH$IUPAC: InChI=1S/C15H25NO3/c1-12(2)16-10-14(17)11-19-15-6-4-13(5-7-15)8-9-18-3/h4-7,12,14,16-17H,8-11H2,1-3H3 CH$LINK: CAS 51384-51-1 CH$LINK: INCHIKEY IUBSYMUCCVWXPE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000139; Organic compounds; Benzenoids; Phenols; Tyrosols and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018888.txt b/BAFG/MSBNK-BAFG-CSL23111018888.txt index 0a658a154a9..060a1933565 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018888.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018888.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NCC(COC1=CC=C(C=C1)CCOC)O CH$IUPAC: InChI=1S/C15H25NO3/c1-12(2)16-10-14(17)11-19-15-6-4-13(5-7-15)8-9-18-3/h4-7,12,14,16-17H,8-11H2,1-3H3 CH$LINK: CAS 51384-51-1 CH$LINK: INCHIKEY IUBSYMUCCVWXPE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000139; Organic compounds; Benzenoids; Phenols; Tyrosols and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018889.txt b/BAFG/MSBNK-BAFG-CSL23111018889.txt index ca729be2db1..972e5997d25 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018889.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018889.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NCC(COC1=CC=C(C=C1)CCOC)O CH$IUPAC: InChI=1S/C15H25NO3/c1-12(2)16-10-14(17)11-19-15-6-4-13(5-7-15)8-9-18-3/h4-7,12,14,16-17H,8-11H2,1-3H3 CH$LINK: CAS 51384-51-1 CH$LINK: INCHIKEY IUBSYMUCCVWXPE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000139; Organic compounds; Benzenoids; Phenols; Tyrosols and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018890.txt b/BAFG/MSBNK-BAFG-CSL23111018890.txt index c0682c2edb1..63f124660d0 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018890.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018890.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NCC(COC1=CC=C(C=C1)CCOC)O CH$IUPAC: InChI=1S/C15H25NO3/c1-12(2)16-10-14(17)11-19-15-6-4-13(5-7-15)8-9-18-3/h4-7,12,14,16-17H,8-11H2,1-3H3 CH$LINK: CAS 51384-51-1 CH$LINK: INCHIKEY IUBSYMUCCVWXPE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000139; Organic compounds; Benzenoids; Phenols; Tyrosols and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018891.txt b/BAFG/MSBNK-BAFG-CSL23111018891.txt index 4bf19ff5195..af89569bd9b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018891.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018891.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NCC(COC1=CC=C(C=C1)CCOC)O CH$IUPAC: InChI=1S/C15H25NO3/c1-12(2)16-10-14(17)11-19-15-6-4-13(5-7-15)8-9-18-3/h4-7,12,14,16-17H,8-11H2,1-3H3 CH$LINK: CAS 51384-51-1 CH$LINK: INCHIKEY IUBSYMUCCVWXPE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000139; Organic compounds; Benzenoids; Phenols; Tyrosols and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018892.txt b/BAFG/MSBNK-BAFG-CSL23111018892.txt index e9f473bf513..3e0ce60ffa9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018892.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018892.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NCC(COC1=CC=C(C=C1)CCOC)O CH$IUPAC: InChI=1S/C15H25NO3/c1-12(2)16-10-14(17)11-19-15-6-4-13(5-7-15)8-9-18-3/h4-7,12,14,16-17H,8-11H2,1-3H3 CH$LINK: CAS 51384-51-1 CH$LINK: INCHIKEY IUBSYMUCCVWXPE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000139; Organic compounds; Benzenoids; Phenols; Tyrosols and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018893.txt b/BAFG/MSBNK-BAFG-CSL23111018893.txt index 0a10a6b26ab..5b4daf10158 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018893.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018893.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NCC(COC1=CC=C(C=C1)CCOC)O CH$IUPAC: InChI=1S/C15H25NO3/c1-12(2)16-10-14(17)11-19-15-6-4-13(5-7-15)8-9-18-3/h4-7,12,14,16-17H,8-11H2,1-3H3 CH$LINK: CAS 51384-51-1 CH$LINK: INCHIKEY IUBSYMUCCVWXPE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000139; Organic compounds; Benzenoids; Phenols; Tyrosols and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018894.txt b/BAFG/MSBNK-BAFG-CSL23111018894.txt index 7b5fe8960b4..e2451e34d98 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018894.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018894.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NCC(COC1=CC=C(C=C1)CCOC)O CH$IUPAC: InChI=1S/C15H25NO3/c1-12(2)16-10-14(17)11-19-15-6-4-13(5-7-15)8-9-18-3/h4-7,12,14,16-17H,8-11H2,1-3H3 CH$LINK: CAS 51384-51-1 CH$LINK: INCHIKEY IUBSYMUCCVWXPE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000139; Organic compounds; Benzenoids; Phenols; Tyrosols and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018895.txt b/BAFG/MSBNK-BAFG-CSL23111018895.txt index c49a3df6e2b..883b63f14ac 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018895.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018895.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NCC(COC1=CC=C(C=C1)CCOC)O CH$IUPAC: InChI=1S/C15H25NO3/c1-12(2)16-10-14(17)11-19-15-6-4-13(5-7-15)8-9-18-3/h4-7,12,14,16-17H,8-11H2,1-3H3 CH$LINK: CAS 51384-51-1 CH$LINK: INCHIKEY IUBSYMUCCVWXPE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000139; Organic compounds; Benzenoids; Phenols; Tyrosols and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018896.txt b/BAFG/MSBNK-BAFG-CSL23111018896.txt index 50211500296..608d38e9b1f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018896.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018896.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NCC(COC1=CC=C(C=C1)CCOC)O CH$IUPAC: InChI=1S/C15H25NO3/c1-12(2)16-10-14(17)11-19-15-6-4-13(5-7-15)8-9-18-3/h4-7,12,14,16-17H,8-11H2,1-3H3 CH$LINK: CAS 51384-51-1 CH$LINK: INCHIKEY IUBSYMUCCVWXPE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000139; Organic compounds; Benzenoids; Phenols; Tyrosols and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018897.txt b/BAFG/MSBNK-BAFG-CSL23111018897.txt index d258a9adc82..7998f539c06 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018897.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018897.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NCC(COC1=CC=C(C=C1)CCOC)O CH$IUPAC: InChI=1S/C15H25NO3/c1-12(2)16-10-14(17)11-19-15-6-4-13(5-7-15)8-9-18-3/h4-7,12,14,16-17H,8-11H2,1-3H3 CH$LINK: CAS 51384-51-1 CH$LINK: INCHIKEY IUBSYMUCCVWXPE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000139; Organic compounds; Benzenoids; Phenols; Tyrosols and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018898.txt b/BAFG/MSBNK-BAFG-CSL23111018898.txt index 30f2e75c1ef..e02ee788186 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018898.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018898.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NCC(COC1=CC=C(C=C1)CCOC)O CH$IUPAC: InChI=1S/C15H25NO3/c1-12(2)16-10-14(17)11-19-15-6-4-13(5-7-15)8-9-18-3/h4-7,12,14,16-17H,8-11H2,1-3H3 CH$LINK: CAS 51384-51-1 CH$LINK: INCHIKEY IUBSYMUCCVWXPE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000139; Organic compounds; Benzenoids; Phenols; Tyrosols and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018899.txt b/BAFG/MSBNK-BAFG-CSL23111018899.txt index 00dad816062..559ebca8e60 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018899.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018899.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NCC(COC1=CC=C(C=C1)CCOC)O CH$IUPAC: InChI=1S/C15H25NO3/c1-12(2)16-10-14(17)11-19-15-6-4-13(5-7-15)8-9-18-3/h4-7,12,14,16-17H,8-11H2,1-3H3 CH$LINK: CAS 51384-51-1 CH$LINK: INCHIKEY IUBSYMUCCVWXPE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000139; Organic compounds; Benzenoids; Phenols; Tyrosols and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018900.txt b/BAFG/MSBNK-BAFG-CSL23111018900.txt index ec989d1fa37..2721c99bb01 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018900.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018900.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NCC(COC1=CC=C(C=C1)CCOC)O CH$IUPAC: InChI=1S/C15H25NO3/c1-12(2)16-10-14(17)11-19-15-6-4-13(5-7-15)8-9-18-3/h4-7,12,14,16-17H,8-11H2,1-3H3 CH$LINK: CAS 51384-51-1 CH$LINK: INCHIKEY IUBSYMUCCVWXPE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000139; Organic compounds; Benzenoids; Phenols; Tyrosols and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018901.txt b/BAFG/MSBNK-BAFG-CSL23111018901.txt index d87cbab88d1..8ed5eda3a45 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018901.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018901.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1CCN(CC1)C2=NC3=C(C=CC(=C3)Cl)NC4=CC=CC=C42 CH$IUPAC: InChI=1S/C18H19ClN4/c1-22-8-10-23(11-9-22)18-14-4-2-3-5-15(14)20-16-7-6-13(19)12-17(16)21-18/h2-7,12,20H,8-11H2,1H3 CH$LINK: CAS 5786-21-0 CH$LINK: INCHIKEY QZUDBNBUXVUHMW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000072; Organic compounds; Organoheterocyclic compounds; Benzodiazepines; Dibenzodiazepines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018902.txt b/BAFG/MSBNK-BAFG-CSL23111018902.txt index 5b5e3d4d78e..522e0bf9de3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018902.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018902.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1CCN(CC1)C2=NC3=C(C=CC(=C3)Cl)NC4=CC=CC=C42 CH$IUPAC: InChI=1S/C18H19ClN4/c1-22-8-10-23(11-9-22)18-14-4-2-3-5-15(14)20-16-7-6-13(19)12-17(16)21-18/h2-7,12,20H,8-11H2,1H3 CH$LINK: CAS 5786-21-0 CH$LINK: INCHIKEY QZUDBNBUXVUHMW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000072; Organic compounds; Organoheterocyclic compounds; Benzodiazepines; Dibenzodiazepines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018903.txt b/BAFG/MSBNK-BAFG-CSL23111018903.txt index 17927dd0d42..7c2f38e89f9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018903.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018903.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1CCN(CC1)C2=NC3=C(C=CC(=C3)Cl)NC4=CC=CC=C42 CH$IUPAC: InChI=1S/C18H19ClN4/c1-22-8-10-23(11-9-22)18-14-4-2-3-5-15(14)20-16-7-6-13(19)12-17(16)21-18/h2-7,12,20H,8-11H2,1H3 CH$LINK: CAS 5786-21-0 CH$LINK: INCHIKEY QZUDBNBUXVUHMW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000072; Organic compounds; Organoheterocyclic compounds; Benzodiazepines; Dibenzodiazepines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018904.txt b/BAFG/MSBNK-BAFG-CSL23111018904.txt index 8139c945b01..619bf74541e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018904.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018904.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1CCN(CC1)C2=NC3=C(C=CC(=C3)Cl)NC4=CC=CC=C42 CH$IUPAC: InChI=1S/C18H19ClN4/c1-22-8-10-23(11-9-22)18-14-4-2-3-5-15(14)20-16-7-6-13(19)12-17(16)21-18/h2-7,12,20H,8-11H2,1H3 CH$LINK: CAS 5786-21-0 CH$LINK: INCHIKEY QZUDBNBUXVUHMW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000072; Organic compounds; Organoheterocyclic compounds; Benzodiazepines; Dibenzodiazepines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018905.txt b/BAFG/MSBNK-BAFG-CSL23111018905.txt index 65b91d98f49..6ee779498d6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018905.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018905.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1CCN(CC1)C2=NC3=C(C=CC(=C3)Cl)NC4=CC=CC=C42 CH$IUPAC: InChI=1S/C18H19ClN4/c1-22-8-10-23(11-9-22)18-14-4-2-3-5-15(14)20-16-7-6-13(19)12-17(16)21-18/h2-7,12,20H,8-11H2,1H3 CH$LINK: CAS 5786-21-0 CH$LINK: INCHIKEY QZUDBNBUXVUHMW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000072; Organic compounds; Organoheterocyclic compounds; Benzodiazepines; Dibenzodiazepines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018906.txt b/BAFG/MSBNK-BAFG-CSL23111018906.txt index 748338e6a91..d5f0adaa5a2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018906.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018906.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1CCN(CC1)C2=NC3=C(C=CC(=C3)Cl)NC4=CC=CC=C42 CH$IUPAC: InChI=1S/C18H19ClN4/c1-22-8-10-23(11-9-22)18-14-4-2-3-5-15(14)20-16-7-6-13(19)12-17(16)21-18/h2-7,12,20H,8-11H2,1H3 CH$LINK: CAS 5786-21-0 CH$LINK: INCHIKEY QZUDBNBUXVUHMW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000072; Organic compounds; Organoheterocyclic compounds; Benzodiazepines; Dibenzodiazepines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018907.txt b/BAFG/MSBNK-BAFG-CSL23111018907.txt index 02baa726854..22623b9ad7e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018907.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018907.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1CCN(CC1)C2=NC3=C(C=CC(=C3)Cl)NC4=CC=CC=C42 CH$IUPAC: InChI=1S/C18H19ClN4/c1-22-8-10-23(11-9-22)18-14-4-2-3-5-15(14)20-16-7-6-13(19)12-17(16)21-18/h2-7,12,20H,8-11H2,1H3 CH$LINK: CAS 5786-21-0 CH$LINK: INCHIKEY QZUDBNBUXVUHMW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000072; Organic compounds; Organoheterocyclic compounds; Benzodiazepines; Dibenzodiazepines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018908.txt b/BAFG/MSBNK-BAFG-CSL23111018908.txt index 6779b83d1b8..6a2933ea25e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018908.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018908.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1CCN(CC1)C2=NC3=C(C=CC(=C3)Cl)NC4=CC=CC=C42 CH$IUPAC: InChI=1S/C18H19ClN4/c1-22-8-10-23(11-9-22)18-14-4-2-3-5-15(14)20-16-7-6-13(19)12-17(16)21-18/h2-7,12,20H,8-11H2,1H3 CH$LINK: CAS 5786-21-0 CH$LINK: INCHIKEY QZUDBNBUXVUHMW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000072; Organic compounds; Organoheterocyclic compounds; Benzodiazepines; Dibenzodiazepines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018909.txt b/BAFG/MSBNK-BAFG-CSL23111018909.txt index 9b6b93c440b..4e062fdd985 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018909.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018909.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1CCN(CC1)C2=NC3=C(C=CC(=C3)Cl)NC4=CC=CC=C42 CH$IUPAC: InChI=1S/C18H19ClN4/c1-22-8-10-23(11-9-22)18-14-4-2-3-5-15(14)20-16-7-6-13(19)12-17(16)21-18/h2-7,12,20H,8-11H2,1H3 CH$LINK: CAS 5786-21-0 CH$LINK: INCHIKEY QZUDBNBUXVUHMW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000072; Organic compounds; Organoheterocyclic compounds; Benzodiazepines; Dibenzodiazepines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018910.txt b/BAFG/MSBNK-BAFG-CSL23111018910.txt index 3bdb792ffb7..24fb0cc3c23 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018910.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018910.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1CCN(CC1)C2=NC3=C(C=CC(=C3)Cl)NC4=CC=CC=C42 CH$IUPAC: InChI=1S/C18H19ClN4/c1-22-8-10-23(11-9-22)18-14-4-2-3-5-15(14)20-16-7-6-13(19)12-17(16)21-18/h2-7,12,20H,8-11H2,1H3 CH$LINK: CAS 5786-21-0 CH$LINK: INCHIKEY QZUDBNBUXVUHMW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000072; Organic compounds; Organoheterocyclic compounds; Benzodiazepines; Dibenzodiazepines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018911.txt b/BAFG/MSBNK-BAFG-CSL23111018911.txt index fcfcec6a66f..ccf42caf18b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018911.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018911.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1CCN(CC1)C2=NC3=C(C=CC(=C3)Cl)NC4=CC=CC=C42 CH$IUPAC: InChI=1S/C18H19ClN4/c1-22-8-10-23(11-9-22)18-14-4-2-3-5-15(14)20-16-7-6-13(19)12-17(16)21-18/h2-7,12,20H,8-11H2,1H3 CH$LINK: CAS 5786-21-0 CH$LINK: INCHIKEY QZUDBNBUXVUHMW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000072; Organic compounds; Organoheterocyclic compounds; Benzodiazepines; Dibenzodiazepines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018912.txt b/BAFG/MSBNK-BAFG-CSL23111018912.txt index 37323cb8a63..6593cf13820 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018912.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018912.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1CCN(CC1)C2=NC3=C(C=CC(=C3)Cl)NC4=CC=CC=C42 CH$IUPAC: InChI=1S/C18H19ClN4/c1-22-8-10-23(11-9-22)18-14-4-2-3-5-15(14)20-16-7-6-13(19)12-17(16)21-18/h2-7,12,20H,8-11H2,1H3 CH$LINK: CAS 5786-21-0 CH$LINK: INCHIKEY QZUDBNBUXVUHMW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000072; Organic compounds; Organoheterocyclic compounds; Benzodiazepines; Dibenzodiazepines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018913.txt b/BAFG/MSBNK-BAFG-CSL23111018913.txt index 129c802f5de..743c1cde9ec 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018913.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018913.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1CCN(CC1)C2=NC3=C(C=CC(=C3)Cl)NC4=CC=CC=C42 CH$IUPAC: InChI=1S/C18H19ClN4/c1-22-8-10-23(11-9-22)18-14-4-2-3-5-15(14)20-16-7-6-13(19)12-17(16)21-18/h2-7,12,20H,8-11H2,1H3 CH$LINK: CAS 5786-21-0 CH$LINK: INCHIKEY QZUDBNBUXVUHMW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000072; Organic compounds; Organoheterocyclic compounds; Benzodiazepines; Dibenzodiazepines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018914.txt b/BAFG/MSBNK-BAFG-CSL23111018914.txt index 7a9f8e4353a..beaa77b74fa 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018914.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018914.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1CCN(CC1)C2=NC3=C(C=CC(=C3)Cl)NC4=CC=CC=C42 CH$IUPAC: InChI=1S/C18H19ClN4/c1-22-8-10-23(11-9-22)18-14-4-2-3-5-15(14)20-16-7-6-13(19)12-17(16)21-18/h2-7,12,20H,8-11H2,1H3 CH$LINK: CAS 5786-21-0 CH$LINK: INCHIKEY QZUDBNBUXVUHMW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000072; Organic compounds; Organoheterocyclic compounds; Benzodiazepines; Dibenzodiazepines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018915.txt b/BAFG/MSBNK-BAFG-CSL23111018915.txt index b4619702279..4f545405716 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018915.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018915.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1CCN(CC1)C2=NC3=C(C=CC(=C3)Cl)NC4=CC=CC=C42 CH$IUPAC: InChI=1S/C18H19ClN4/c1-22-8-10-23(11-9-22)18-14-4-2-3-5-15(14)20-16-7-6-13(19)12-17(16)21-18/h2-7,12,20H,8-11H2,1H3 CH$LINK: CAS 5786-21-0 CH$LINK: INCHIKEY QZUDBNBUXVUHMW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000072; Organic compounds; Organoheterocyclic compounds; Benzodiazepines; Dibenzodiazepines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018916.txt b/BAFG/MSBNK-BAFG-CSL23111018916.txt index 0c1568cbf1c..764347c6a6f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018916.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018916.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1CCN(CC1)C2=NC3=C(C=CC(=C3)Cl)NC4=CC=CC=C42 CH$IUPAC: InChI=1S/C18H19ClN4/c1-22-8-10-23(11-9-22)18-14-4-2-3-5-15(14)20-16-7-6-13(19)12-17(16)21-18/h2-7,12,20H,8-11H2,1H3 CH$LINK: CAS 5786-21-0 CH$LINK: INCHIKEY QZUDBNBUXVUHMW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000072; Organic compounds; Organoheterocyclic compounds; Benzodiazepines; Dibenzodiazepines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018917.txt b/BAFG/MSBNK-BAFG-CSL23111018917.txt index 2fee9e8b802..61d2e80264e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018917.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018917.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC1=NC(=CC(=N1)OP(=S)(OC)OC)OCC CH$IUPAC: InChI=1S/C10H17N2O4PS/c1-5-8-11-9(15-6-2)7-10(12-8)16-17(18,13-3)14-4/h7H,5-6H2,1-4H3 CH$LINK: CAS 38260-54-7 CH$LINK: INCHIKEY FGIWFCGDPUIBEZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001572; Organic compounds; Organic acids and derivatives; Organic thiophosphoric acids and derivatives; Thiophosphoric acid esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018918.txt b/BAFG/MSBNK-BAFG-CSL23111018918.txt index fd5fabf4add..3f216020197 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018918.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018918.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC1=NC(=CC(=N1)OP(=S)(OC)OC)OCC CH$IUPAC: InChI=1S/C10H17N2O4PS/c1-5-8-11-9(15-6-2)7-10(12-8)16-17(18,13-3)14-4/h7H,5-6H2,1-4H3 CH$LINK: CAS 38260-54-7 CH$LINK: INCHIKEY FGIWFCGDPUIBEZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001572; Organic compounds; Organic acids and derivatives; Organic thiophosphoric acids and derivatives; Thiophosphoric acid esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018919.txt b/BAFG/MSBNK-BAFG-CSL23111018919.txt index 9d3f0629e0d..914a353a3cd 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018919.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018919.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC1=NC(=CC(=N1)OP(=S)(OC)OC)OCC CH$IUPAC: InChI=1S/C10H17N2O4PS/c1-5-8-11-9(15-6-2)7-10(12-8)16-17(18,13-3)14-4/h7H,5-6H2,1-4H3 CH$LINK: CAS 38260-54-7 CH$LINK: INCHIKEY FGIWFCGDPUIBEZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001572; Organic compounds; Organic acids and derivatives; Organic thiophosphoric acids and derivatives; Thiophosphoric acid esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018920.txt b/BAFG/MSBNK-BAFG-CSL23111018920.txt index 1058133ff1e..7664b20632a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018920.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018920.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC1=NC(=CC(=N1)OP(=S)(OC)OC)OCC CH$IUPAC: InChI=1S/C10H17N2O4PS/c1-5-8-11-9(15-6-2)7-10(12-8)16-17(18,13-3)14-4/h7H,5-6H2,1-4H3 CH$LINK: CAS 38260-54-7 CH$LINK: INCHIKEY FGIWFCGDPUIBEZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001572; Organic compounds; Organic acids and derivatives; Organic thiophosphoric acids and derivatives; Thiophosphoric acid esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018921.txt b/BAFG/MSBNK-BAFG-CSL23111018921.txt index 9cb1085117c..6848a7954b0 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018921.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018921.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC1=NC(=CC(=N1)OP(=S)(OC)OC)OCC CH$IUPAC: InChI=1S/C10H17N2O4PS/c1-5-8-11-9(15-6-2)7-10(12-8)16-17(18,13-3)14-4/h7H,5-6H2,1-4H3 CH$LINK: CAS 38260-54-7 CH$LINK: INCHIKEY FGIWFCGDPUIBEZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001572; Organic compounds; Organic acids and derivatives; Organic thiophosphoric acids and derivatives; Thiophosphoric acid esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018922.txt b/BAFG/MSBNK-BAFG-CSL23111018922.txt index d0f939f30e9..c1de2b92c08 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018922.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018922.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC1=NC(=CC(=N1)OP(=S)(OC)OC)OCC CH$IUPAC: InChI=1S/C10H17N2O4PS/c1-5-8-11-9(15-6-2)7-10(12-8)16-17(18,13-3)14-4/h7H,5-6H2,1-4H3 CH$LINK: CAS 38260-54-7 CH$LINK: INCHIKEY FGIWFCGDPUIBEZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001572; Organic compounds; Organic acids and derivatives; Organic thiophosphoric acids and derivatives; Thiophosphoric acid esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018923.txt b/BAFG/MSBNK-BAFG-CSL23111018923.txt index dc32ad4b3ed..1b303d34345 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018923.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018923.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC1=NC(=CC(=N1)OP(=S)(OC)OC)OCC CH$IUPAC: InChI=1S/C10H17N2O4PS/c1-5-8-11-9(15-6-2)7-10(12-8)16-17(18,13-3)14-4/h7H,5-6H2,1-4H3 CH$LINK: CAS 38260-54-7 CH$LINK: INCHIKEY FGIWFCGDPUIBEZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001572; Organic compounds; Organic acids and derivatives; Organic thiophosphoric acids and derivatives; Thiophosphoric acid esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018924.txt b/BAFG/MSBNK-BAFG-CSL23111018924.txt index c496daaee5b..6dca8580b21 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018924.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018924.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC1=NC(=CC(=N1)OP(=S)(OC)OC)OCC CH$IUPAC: InChI=1S/C10H17N2O4PS/c1-5-8-11-9(15-6-2)7-10(12-8)16-17(18,13-3)14-4/h7H,5-6H2,1-4H3 CH$LINK: CAS 38260-54-7 CH$LINK: INCHIKEY FGIWFCGDPUIBEZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001572; Organic compounds; Organic acids and derivatives; Organic thiophosphoric acids and derivatives; Thiophosphoric acid esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018925.txt b/BAFG/MSBNK-BAFG-CSL23111018925.txt index f0cb8741d27..2edc80988f1 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018925.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018925.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC1=NC(=CC(=N1)OP(=S)(OC)OC)OCC CH$IUPAC: InChI=1S/C10H17N2O4PS/c1-5-8-11-9(15-6-2)7-10(12-8)16-17(18,13-3)14-4/h7H,5-6H2,1-4H3 CH$LINK: CAS 38260-54-7 CH$LINK: INCHIKEY FGIWFCGDPUIBEZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001572; Organic compounds; Organic acids and derivatives; Organic thiophosphoric acids and derivatives; Thiophosphoric acid esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018926.txt b/BAFG/MSBNK-BAFG-CSL23111018926.txt index 6770bd7e6a2..8c2ae67662a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018926.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018926.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC1=NC(=CC(=N1)OP(=S)(OC)OC)OCC CH$IUPAC: InChI=1S/C10H17N2O4PS/c1-5-8-11-9(15-6-2)7-10(12-8)16-17(18,13-3)14-4/h7H,5-6H2,1-4H3 CH$LINK: CAS 38260-54-7 CH$LINK: INCHIKEY FGIWFCGDPUIBEZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001572; Organic compounds; Organic acids and derivatives; Organic thiophosphoric acids and derivatives; Thiophosphoric acid esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018927.txt b/BAFG/MSBNK-BAFG-CSL23111018927.txt index f8a69328f57..2fb5813285b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018927.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018927.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC1=NC(=CC(=N1)OP(=S)(OC)OC)OCC CH$IUPAC: InChI=1S/C10H17N2O4PS/c1-5-8-11-9(15-6-2)7-10(12-8)16-17(18,13-3)14-4/h7H,5-6H2,1-4H3 CH$LINK: CAS 38260-54-7 CH$LINK: INCHIKEY FGIWFCGDPUIBEZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001572; Organic compounds; Organic acids and derivatives; Organic thiophosphoric acids and derivatives; Thiophosphoric acid esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018928.txt b/BAFG/MSBNK-BAFG-CSL23111018928.txt index 39aacd48d1a..afb44c19ee8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018928.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018928.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC1=NC(=CC(=N1)OP(=S)(OC)OC)OCC CH$IUPAC: InChI=1S/C10H17N2O4PS/c1-5-8-11-9(15-6-2)7-10(12-8)16-17(18,13-3)14-4/h7H,5-6H2,1-4H3 CH$LINK: CAS 38260-54-7 CH$LINK: INCHIKEY FGIWFCGDPUIBEZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001572; Organic compounds; Organic acids and derivatives; Organic thiophosphoric acids and derivatives; Thiophosphoric acid esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018929.txt b/BAFG/MSBNK-BAFG-CSL23111018929.txt index efb5d337fa9..1b570d21074 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018929.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018929.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC1=NC(=CC(=N1)OP(=S)(OC)OC)OCC CH$IUPAC: InChI=1S/C10H17N2O4PS/c1-5-8-11-9(15-6-2)7-10(12-8)16-17(18,13-3)14-4/h7H,5-6H2,1-4H3 CH$LINK: CAS 38260-54-7 CH$LINK: INCHIKEY FGIWFCGDPUIBEZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001572; Organic compounds; Organic acids and derivatives; Organic thiophosphoric acids and derivatives; Thiophosphoric acid esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018930.txt b/BAFG/MSBNK-BAFG-CSL23111018930.txt index 379dc22cde7..735de59e118 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018930.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018930.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC1=NC(=CC(=N1)OP(=S)(OC)OC)OCC CH$IUPAC: InChI=1S/C10H17N2O4PS/c1-5-8-11-9(15-6-2)7-10(12-8)16-17(18,13-3)14-4/h7H,5-6H2,1-4H3 CH$LINK: CAS 38260-54-7 CH$LINK: INCHIKEY FGIWFCGDPUIBEZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001572; Organic compounds; Organic acids and derivatives; Organic thiophosphoric acids and derivatives; Thiophosphoric acid esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018931.txt b/BAFG/MSBNK-BAFG-CSL23111018931.txt index 654732ee559..6dd833c4af6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018931.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018931.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC1=NC(=CC(=N1)OP(=S)(OC)OC)OCC CH$IUPAC: InChI=1S/C10H17N2O4PS/c1-5-8-11-9(15-6-2)7-10(12-8)16-17(18,13-3)14-4/h7H,5-6H2,1-4H3 CH$LINK: CAS 38260-54-7 CH$LINK: INCHIKEY FGIWFCGDPUIBEZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001572; Organic compounds; Organic acids and derivatives; Organic thiophosphoric acids and derivatives; Thiophosphoric acid esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018932.txt b/BAFG/MSBNK-BAFG-CSL23111018932.txt index 2b836a54bc4..e1a6c466e2e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018932.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018932.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC1=NC(=CC(=N1)OP(=S)(OC)OC)OCC CH$IUPAC: InChI=1S/C10H17N2O4PS/c1-5-8-11-9(15-6-2)7-10(12-8)16-17(18,13-3)14-4/h7H,5-6H2,1-4H3 CH$LINK: CAS 38260-54-7 CH$LINK: INCHIKEY FGIWFCGDPUIBEZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001572; Organic compounds; Organic acids and derivatives; Organic thiophosphoric acids and derivatives; Thiophosphoric acid esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018933.txt b/BAFG/MSBNK-BAFG-CSL23111018933.txt index 1902ba856b9..4603d61816f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018933.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018933.txt @@ -15,6 +15,7 @@ CH$SMILES: C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)O CH$IUPAC: InChI=1S/C6HCl5O/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H CH$LINK: CAS 87-86-5 CH$LINK: INCHIKEY IZUPBVBPLAPZRR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002320; Organic compounds; Benzenoids; Phenols; Halophenols AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018934.txt b/BAFG/MSBNK-BAFG-CSL23111018934.txt index 2253e854b83..40aa9c7d035 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018934.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018934.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)C1CC(=O)C(=C(C2CC2)O)C(=O)C1 CH$IUPAC: InChI=1S/C13H16O5/c1-2-18-13(17)8-5-9(14)11(10(15)6-8)12(16)7-3-4-7/h7-8,16H,2-6H2,1H3 CH$LINK: CAS 95266-40-3 CH$LINK: INCHIKEY RVKCCVTVZORVGD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003889; Organic compounds; Organic acids and derivatives; Vinylogous acids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018935.txt b/BAFG/MSBNK-BAFG-CSL23111018935.txt index 15b9408142e..41bb212f17e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018935.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018935.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C(=C1)[N+](=O)[O-])O CH$IUPAC: InChI=1S/C6H5NO3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H CH$LINK: CAS 88-75-5 CH$LINK: INCHIKEY IQUPABOKLQSFBK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000141; Organic compounds; Benzenoids; Phenols; Nitrophenols AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018936.txt b/BAFG/MSBNK-BAFG-CSL23111018936.txt index a7bbce0c84a..779f465a6cd 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018936.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018936.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=C(C=CC(=C1)N(C)C)N=NC2=CC=CC=C2 CH$IUPAC: InChI=1S/C15H17N3/c1-12-11-14(18(2)3)9-10-15(12)17-16-13-7-5-4-6-8-13/h4-11H,1-3H3 CH$LINK: CAS 54-88-6 CH$LINK: INCHIKEY QXTOLYZIJUDOIT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003370; Organic compounds; Organoheterocyclic compounds; Azobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018937.txt b/BAFG/MSBNK-BAFG-CSL23111018937.txt index bb3621f2d92..014db325625 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018937.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018937.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)C1C2CCC(N2)CC1OC(=O)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C16H19NO4/c1-20-16(19)14-12-8-7-11(17-12)9-13(14)21-15(18)10-5-3-2-4-6-10/h2-6,11-14,17H,7-9H2,1H3 CH$LINK: CAS 18717-72-1 CH$LINK: INCHIKEY AYDBLCSLKNTEJL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018938.txt b/BAFG/MSBNK-BAFG-CSL23111018938.txt index e7f0e550f43..0d7d32fde29 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018938.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018938.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(C)OCC2C(C3C(OC(C)(C)O3)(C(O)=O)O2)O1 CH$IUPAC: InChI=1S/C12H18O7/c1-10(2)15-5-6-7(17-10)8-12(16-6,9(13)14)19-11(3,4)18-8/h6-8H,5H2,1-4H3,(H,13,14) CH$LINK: CAS 18467-77-1 CH$LINK: INCHIKEY FWCBATIDXGJRMF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000254; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018939.txt b/BAFG/MSBNK-BAFG-CSL23111018939.txt index c77bcccec4b..3de5625553b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018939.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018939.txt @@ -15,6 +15,7 @@ CH$SMILES: C(C1C(C(C(C(O1)OC2(C(C(C(O2)CCl)O)O)CCl)O)O)Cl)O CH$IUPAC: InChI=1S/C12H19Cl3O8/c13-1-4-7(17)10(20)12(3-14,22-4)23-11-9(19)8(18)6(15)5(2-16)21-11/h4-11,16-20H,1-3H2 CH$LINK: CAS 56038-13-2 CH$LINK: INCHIKEY BAQAVOSOZGMPRM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000011; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbohydrates and carbohydrate conjugates AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018940.txt b/BAFG/MSBNK-BAFG-CSL23111018940.txt index 2fdb017152e..5c59735343b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018940.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018940.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C(=C1)C(=O)O)C(=O)O CH$IUPAC: InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12) CH$LINK: CAS 88-99-3 CH$LINK: INCHIKEY XNGIFLGASWRNHJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018941.txt b/BAFG/MSBNK-BAFG-CSL23111018941.txt index bd5aab6d365..69e3eed617d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018941.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018941.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC=CC2=NNN=C12 CH$IUPAC: InChI=1S/C7H7N3/c1-5-3-2-4-6-7(5)9-10-8-6/h2-4H,1H3,(H,8,9,10) CH$LINK: CAS 29878-31-7 CH$LINK: INCHIKEY CMGDVUCDZOBDNL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000315; Organic compounds; Organoheterocyclic compounds; Benzotriazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018942.txt b/BAFG/MSBNK-BAFG-CSL23111018942.txt index ca23dee1e7c..0b5aeb575e7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018942.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018942.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)Nc1[nH]c(nc(=N)n1)SC CH$IUPAC: InChI=1S/C8H15N5S/c1-8(2,3)13-6-10-5(9)11-7(12-6)14-4/h1-4H3,(H3,9,10,11,12,13) CH$LINK: CAS 30125-65-6 CH$LINK: INCHIKEY MWWBDLRPMWTLRX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004105; Organic compounds; Organoheterocyclic compounds; Triazines; 1,3,5-triazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018943.txt b/BAFG/MSBNK-BAFG-CSL23111018943.txt index 13683fe9bca..a556a0a5379 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018943.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018943.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C2CCC1C(C(C2)OC(=O)C3=CC(=CC=C3)O)C(=O)O CH$IUPAC: InChI=1S/C16H19NO5/c1-17-10-5-6-12(17)14(15(19)20)13(8-10)22-16(21)9-3-2-4-11(18)7-9/h2-4,7,10,12-14,18H,5-6,8H2,1H3,(H,19,20) CH$LINK: CAS 129944-99-6 CH$LINK: INCHIKEY XCJJCRPRQYXLRE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018944.txt b/BAFG/MSBNK-BAFG-CSL23111018944.txt index e7e9b5dbebd..526e210f0c3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018944.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018944.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C2CCC1C(C(C2)OC(=O)C3=CC(=CC=C3)O)C(=O)O CH$IUPAC: InChI=1S/C16H19NO5/c1-17-10-5-6-12(17)14(15(19)20)13(8-10)22-16(21)9-3-2-4-11(18)7-9/h2-4,7,10,12-14,18H,5-6,8H2,1H3,(H,19,20) CH$LINK: CAS 129944-99-6 CH$LINK: INCHIKEY XCJJCRPRQYXLRE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018945.txt b/BAFG/MSBNK-BAFG-CSL23111018945.txt index 96047e641ad..272c68392bf 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018945.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018945.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC1=CC(=C(C(=C1)C(C)(C)C)O)CC2=C(C(=CC(=C2)CC)C(C)(C)C)O CH$IUPAC: InChI=1S/C25H36O2/c1-9-16-11-18(22(26)20(13-16)24(3,4)5)15-19-12-17(10-2)14-21(23(19)27)25(6,7)8/h11-14,26-27H,9-10,15H2,1-8H3 CH$LINK: CAS 88-24-4 CH$LINK: INCHIKEY GPNYZBKIGXGYNU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018946.txt b/BAFG/MSBNK-BAFG-CSL23111018946.txt index 97caab828f7..af5a092bdfe 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018946.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018946.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCC=CCC=CCCCCCCCC(=O)NC(CC1=CC=C(C=C1)C)C2=CC=CC=C2 CH$IUPAC: InChI=1S/C33H47NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-33(35)34-32(31-21-18-17-19-22-31)28-30-26-24-29(2)25-27-30/h7-8,10-11,17-19,21-22,24-27,32H,3-6,9,12-16,20,23,28H2,1-2H3,(H,34,35) CH$LINK: CAS 29619-86-1 CH$LINK: INCHIKEY GSPPFJJUCULBDC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000253; Organic compounds; Phenylpropanoids and polyketides; Stilbenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018947.txt b/BAFG/MSBNK-BAFG-CSL23111018947.txt index 113c3f9cdd7..e7e23eb8aa0 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018947.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018947.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1(C(=O)NC(=O)N1)C2=CC=CC=C2 CH$IUPAC: InChI=1S/C10H10N2O2/c1-10(7-5-3-2-4-6-7)8(13)11-9(14)12-10/h2-6H,1H3,(H2,11,12,13,14) CH$LINK: CAS 6843-49-8 CH$LINK: INCHIKEY JNGWGQUYLVSFND-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000250; Organic compounds; Organoheterocyclic compounds; Azolidines; Imidazolidines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018948.txt b/BAFG/MSBNK-BAFG-CSL23111018948.txt index 2ba874087a9..3d359e44528 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018948.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018948.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)N(C(=O)C(O)=O)C1=CC=C(F)C=C1 CH$IUPAC: InChI=1S/C11H12FNO3/c1-7(2)13(10(14)11(15)16)9-5-3-8(12)4-6-9/h3-7H,1-2H3,(H,15,16) CH$LINK: CAS 201668-31-7 CH$LINK: INCHIKEY FFKNXXCOXIZLJD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018949.txt b/BAFG/MSBNK-BAFG-CSL23111018949.txt index 53cc6508f05..2ef7868ec3f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018949.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018949.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CC1(C(CC2=CC=CC=C2Cl)(CN3C=NC=N3)O)Cl CH$IUPAC: InChI=1S/C14H15Cl2N3O/c15-12-4-2-1-3-11(12)7-14(20,13(16)5-6-13)8-19-10-17-9-18-19/h1-4,9-10,20H,5-8H2 CH$LINK: CAS 120983-64-4 CH$LINK: INCHIKEY HHUQPWODPBDTLI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018950.txt b/BAFG/MSBNK-BAFG-CSL23111018950.txt index 741b499b961..75991e07185 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018950.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018950.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(=C(C=C1)C)OCCCC(C)(C)C(=O)O CH$IUPAC: InChI=1S/C15H22O3/c1-11-6-7-12(2)13(10-11)18-9-5-8-15(3,4)14(16)17/h6-7,10H,5,8-9H2,1-4H3,(H,16,17) CH$LINK: CAS 25812-30-0 CH$LINK: INCHIKEY HEMJJKBWTPKOJG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002341; Organic compounds; Benzenoids; Phenol ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018951.txt b/BAFG/MSBNK-BAFG-CSL23111018951.txt index 8651e798e02..874a6dbc69d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018951.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018951.txt @@ -15,6 +15,7 @@ CH$SMILES: C(C(=O)O)OC1=NC(=C(C(=C1Cl)N)Cl)F CH$IUPAC: InChI=1S/C7H5Cl2FN2O3/c8-3-5(11)4(9)7(12-6(3)10)15-1-2(13)14/h1H2,(H2,11,12)(H,13,14) CH$LINK: CAS 69377-81-7 CH$LINK: INCHIKEY MEFQWPUMEMWTJP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003970; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Halopyridines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018952.txt b/BAFG/MSBNK-BAFG-CSL23111018952.txt index 18d69e31889..f9f0e834011 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018952.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018952.txt @@ -15,6 +15,7 @@ CH$SMILES: C(C(=O)O)OC1=NC(=C(C(=C1Cl)N)Cl)F CH$IUPAC: InChI=1S/C7H5Cl2FN2O3/c8-3-5(11)4(9)7(12-6(3)10)15-1-2(13)14/h1H2,(H2,11,12)(H,13,14) CH$LINK: CAS 69377-81-7 CH$LINK: INCHIKEY MEFQWPUMEMWTJP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003970; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Halopyridines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018953.txt b/BAFG/MSBNK-BAFG-CSL23111018953.txt index af08367bb1c..874768961f8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018953.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018953.txt @@ -15,6 +15,7 @@ CH$SMILES: C(C(=O)O)OC1=NC(=C(C(=C1Cl)N)Cl)F CH$IUPAC: InChI=1S/C7H5Cl2FN2O3/c8-3-5(11)4(9)7(12-6(3)10)15-1-2(13)14/h1H2,(H2,11,12)(H,13,14) CH$LINK: CAS 69377-81-7 CH$LINK: INCHIKEY MEFQWPUMEMWTJP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003970; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Halopyridines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018954.txt b/BAFG/MSBNK-BAFG-CSL23111018954.txt index 2d2ddb98b8d..7084fe1e278 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018954.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018954.txt @@ -15,6 +15,7 @@ CH$SMILES: C(C(=O)O)OC1=NC(=C(C(=C1Cl)N)Cl)F CH$IUPAC: InChI=1S/C7H5Cl2FN2O3/c8-3-5(11)4(9)7(12-6(3)10)15-1-2(13)14/h1H2,(H2,11,12)(H,13,14) CH$LINK: CAS 69377-81-7 CH$LINK: INCHIKEY MEFQWPUMEMWTJP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003970; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Halopyridines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018955.txt b/BAFG/MSBNK-BAFG-CSL23111018955.txt index d866da603e5..524235f455c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018955.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018955.txt @@ -15,6 +15,7 @@ CH$SMILES: C(C(=O)O)OC1=NC(=C(C(=C1Cl)N)Cl)F CH$IUPAC: InChI=1S/C7H5Cl2FN2O3/c8-3-5(11)4(9)7(12-6(3)10)15-1-2(13)14/h1H2,(H2,11,12)(H,13,14) CH$LINK: CAS 69377-81-7 CH$LINK: INCHIKEY MEFQWPUMEMWTJP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003970; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Halopyridines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018956.txt b/BAFG/MSBNK-BAFG-CSL23111018956.txt index 99ebca96236..31645d7de9f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018956.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018956.txt @@ -15,6 +15,7 @@ CH$SMILES: C(C(=O)O)OC1=NC(=C(C(=C1Cl)N)Cl)F CH$IUPAC: InChI=1S/C7H5Cl2FN2O3/c8-3-5(11)4(9)7(12-6(3)10)15-1-2(13)14/h1H2,(H2,11,12)(H,13,14) CH$LINK: CAS 69377-81-7 CH$LINK: INCHIKEY MEFQWPUMEMWTJP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003970; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Halopyridines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018957.txt b/BAFG/MSBNK-BAFG-CSL23111018957.txt index 5c05cbf87db..a506e976e8b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018957.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018957.txt @@ -15,6 +15,7 @@ CH$SMILES: C(C(=O)O)OC1=NC(=C(C(=C1Cl)N)Cl)F CH$IUPAC: InChI=1S/C7H5Cl2FN2O3/c8-3-5(11)4(9)7(12-6(3)10)15-1-2(13)14/h1H2,(H2,11,12)(H,13,14) CH$LINK: CAS 69377-81-7 CH$LINK: INCHIKEY MEFQWPUMEMWTJP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003970; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Halopyridines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018958.txt b/BAFG/MSBNK-BAFG-CSL23111018958.txt index 18cbf727222..2f747a7ecf2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018958.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018958.txt @@ -15,6 +15,7 @@ CH$SMILES: C(C(=O)O)OC1=NC(=C(C(=C1Cl)N)Cl)F CH$IUPAC: InChI=1S/C7H5Cl2FN2O3/c8-3-5(11)4(9)7(12-6(3)10)15-1-2(13)14/h1H2,(H2,11,12)(H,13,14) CH$LINK: CAS 69377-81-7 CH$LINK: INCHIKEY MEFQWPUMEMWTJP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003970; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Halopyridines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018959.txt b/BAFG/MSBNK-BAFG-CSL23111018959.txt index 46cd1173cb8..bfdddae52f2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018959.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018959.txt @@ -15,6 +15,7 @@ CH$SMILES: C(C(=O)O)OC1=NC(=C(C(=C1Cl)N)Cl)F CH$IUPAC: InChI=1S/C7H5Cl2FN2O3/c8-3-5(11)4(9)7(12-6(3)10)15-1-2(13)14/h1H2,(H2,11,12)(H,13,14) CH$LINK: CAS 69377-81-7 CH$LINK: INCHIKEY MEFQWPUMEMWTJP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003970; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Halopyridines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018960.txt b/BAFG/MSBNK-BAFG-CSL23111018960.txt index f810fc0963d..f8a0947fe90 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018960.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018960.txt @@ -15,6 +15,7 @@ CH$SMILES: C(C(=O)O)OC1=NC(=C(C(=C1Cl)N)Cl)F CH$IUPAC: InChI=1S/C7H5Cl2FN2O3/c8-3-5(11)4(9)7(12-6(3)10)15-1-2(13)14/h1H2,(H2,11,12)(H,13,14) CH$LINK: CAS 69377-81-7 CH$LINK: INCHIKEY MEFQWPUMEMWTJP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003970; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Halopyridines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018961.txt b/BAFG/MSBNK-BAFG-CSL23111018961.txt index 9ef69c85687..88738aac2e3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018961.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018961.txt @@ -15,6 +15,7 @@ CH$SMILES: C(C(=O)O)OC1=NC(=C(C(=C1Cl)N)Cl)F CH$IUPAC: InChI=1S/C7H5Cl2FN2O3/c8-3-5(11)4(9)7(12-6(3)10)15-1-2(13)14/h1H2,(H2,11,12)(H,13,14) CH$LINK: CAS 69377-81-7 CH$LINK: INCHIKEY MEFQWPUMEMWTJP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003970; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Halopyridines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018962.txt b/BAFG/MSBNK-BAFG-CSL23111018962.txt index 9933883c9bc..1db17d1a015 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018962.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018962.txt @@ -15,6 +15,7 @@ CH$SMILES: C(C(=O)O)OC1=NC(=C(C(=C1Cl)N)Cl)F CH$IUPAC: InChI=1S/C7H5Cl2FN2O3/c8-3-5(11)4(9)7(12-6(3)10)15-1-2(13)14/h1H2,(H2,11,12)(H,13,14) CH$LINK: CAS 69377-81-7 CH$LINK: INCHIKEY MEFQWPUMEMWTJP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003970; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Halopyridines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018963.txt b/BAFG/MSBNK-BAFG-CSL23111018963.txt index fa39b746b0c..dc0c074829b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018963.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018963.txt @@ -15,6 +15,7 @@ CH$SMILES: C(C(=O)O)OC1=NC(=C(C(=C1Cl)N)Cl)F CH$IUPAC: InChI=1S/C7H5Cl2FN2O3/c8-3-5(11)4(9)7(12-6(3)10)15-1-2(13)14/h1H2,(H2,11,12)(H,13,14) CH$LINK: CAS 69377-81-7 CH$LINK: INCHIKEY MEFQWPUMEMWTJP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003970; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Halopyridines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018964.txt b/BAFG/MSBNK-BAFG-CSL23111018964.txt index 68c6f6c7bcf..ee42dab9ade 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018964.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018964.txt @@ -15,6 +15,7 @@ CH$SMILES: C(C(=O)O)OC1=NC(=C(C(=C1Cl)N)Cl)F CH$IUPAC: InChI=1S/C7H5Cl2FN2O3/c8-3-5(11)4(9)7(12-6(3)10)15-1-2(13)14/h1H2,(H2,11,12)(H,13,14) CH$LINK: CAS 69377-81-7 CH$LINK: INCHIKEY MEFQWPUMEMWTJP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003970; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Halopyridines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018965.txt b/BAFG/MSBNK-BAFG-CSL23111018965.txt index 992700e51cc..73fc4da1904 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018965.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018965.txt @@ -15,6 +15,7 @@ CH$SMILES: C(C(=O)O)OC1=NC(=C(C(=C1Cl)N)Cl)F CH$IUPAC: InChI=1S/C7H5Cl2FN2O3/c8-3-5(11)4(9)7(12-6(3)10)15-1-2(13)14/h1H2,(H2,11,12)(H,13,14) CH$LINK: CAS 69377-81-7 CH$LINK: INCHIKEY MEFQWPUMEMWTJP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003970; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Halopyridines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018966.txt b/BAFG/MSBNK-BAFG-CSL23111018966.txt index f0ccceb4270..17dde510921 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018966.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018966.txt @@ -15,6 +15,7 @@ CH$SMILES: C(C(=O)O)OC1=NC(=C(C(=C1Cl)N)Cl)F CH$IUPAC: InChI=1S/C7H5Cl2FN2O3/c8-3-5(11)4(9)7(12-6(3)10)15-1-2(13)14/h1H2,(H2,11,12)(H,13,14) CH$LINK: CAS 69377-81-7 CH$LINK: INCHIKEY MEFQWPUMEMWTJP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003970; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Halopyridines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018967.txt b/BAFG/MSBNK-BAFG-CSL23111018967.txt index 1d733772c18..9732baaa11c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018967.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018967.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)C1CC(=O)C(=C(C2CC2)O)C(=O)C1 CH$IUPAC: InChI=1S/C13H16O5/c1-2-18-13(17)8-5-9(14)11(10(15)6-8)12(16)7-3-4-7/h7-8,16H,2-6H2,1H3 CH$LINK: CAS 95266-40-3 CH$LINK: INCHIKEY RVKCCVTVZORVGD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003889; Organic compounds; Organic acids and derivatives; Vinylogous acids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018968.txt b/BAFG/MSBNK-BAFG-CSL23111018968.txt index 73837b6d481..fd479d1ff01 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018968.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018968.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)C1CC(=O)C(=C(C2CC2)O)C(=O)C1 CH$IUPAC: InChI=1S/C13H16O5/c1-2-18-13(17)8-5-9(14)11(10(15)6-8)12(16)7-3-4-7/h7-8,16H,2-6H2,1H3 CH$LINK: CAS 95266-40-3 CH$LINK: INCHIKEY RVKCCVTVZORVGD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003889; Organic compounds; Organic acids and derivatives; Vinylogous acids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018969.txt b/BAFG/MSBNK-BAFG-CSL23111018969.txt index 22fed4dd690..1d14f446f9e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018969.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018969.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)C1CC(=O)C(=C(C2CC2)O)C(=O)C1 CH$IUPAC: InChI=1S/C13H16O5/c1-2-18-13(17)8-5-9(14)11(10(15)6-8)12(16)7-3-4-7/h7-8,16H,2-6H2,1H3 CH$LINK: CAS 95266-40-3 CH$LINK: INCHIKEY RVKCCVTVZORVGD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003889; Organic compounds; Organic acids and derivatives; Vinylogous acids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018970.txt b/BAFG/MSBNK-BAFG-CSL23111018970.txt index 92e9bf0f36b..ef5a59d4585 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018970.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018970.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)C1CC(=O)C(=C(C2CC2)O)C(=O)C1 CH$IUPAC: InChI=1S/C13H16O5/c1-2-18-13(17)8-5-9(14)11(10(15)6-8)12(16)7-3-4-7/h7-8,16H,2-6H2,1H3 CH$LINK: CAS 95266-40-3 CH$LINK: INCHIKEY RVKCCVTVZORVGD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003889; Organic compounds; Organic acids and derivatives; Vinylogous acids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018971.txt b/BAFG/MSBNK-BAFG-CSL23111018971.txt index 90ab46950d8..576f45abdc8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018971.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018971.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)C1CC(=O)C(=C(C2CC2)O)C(=O)C1 CH$IUPAC: InChI=1S/C13H16O5/c1-2-18-13(17)8-5-9(14)11(10(15)6-8)12(16)7-3-4-7/h7-8,16H,2-6H2,1H3 CH$LINK: CAS 95266-40-3 CH$LINK: INCHIKEY RVKCCVTVZORVGD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003889; Organic compounds; Organic acids and derivatives; Vinylogous acids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018972.txt b/BAFG/MSBNK-BAFG-CSL23111018972.txt index 5778a0bf640..26af4dcbcb4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018972.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018972.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)C1CC(=O)C(=C(C2CC2)O)C(=O)C1 CH$IUPAC: InChI=1S/C13H16O5/c1-2-18-13(17)8-5-9(14)11(10(15)6-8)12(16)7-3-4-7/h7-8,16H,2-6H2,1H3 CH$LINK: CAS 95266-40-3 CH$LINK: INCHIKEY RVKCCVTVZORVGD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003889; Organic compounds; Organic acids and derivatives; Vinylogous acids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018973.txt b/BAFG/MSBNK-BAFG-CSL23111018973.txt index 2ba01c2c635..665be61414a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018973.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018973.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)C1CC(=O)C(=C(C2CC2)O)C(=O)C1 CH$IUPAC: InChI=1S/C13H16O5/c1-2-18-13(17)8-5-9(14)11(10(15)6-8)12(16)7-3-4-7/h7-8,16H,2-6H2,1H3 CH$LINK: CAS 95266-40-3 CH$LINK: INCHIKEY RVKCCVTVZORVGD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003889; Organic compounds; Organic acids and derivatives; Vinylogous acids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018974.txt b/BAFG/MSBNK-BAFG-CSL23111018974.txt index 6e07d8ffead..beca7a83fa9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018974.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018974.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)C1CC(=O)C(=C(C2CC2)O)C(=O)C1 CH$IUPAC: InChI=1S/C13H16O5/c1-2-18-13(17)8-5-9(14)11(10(15)6-8)12(16)7-3-4-7/h7-8,16H,2-6H2,1H3 CH$LINK: CAS 95266-40-3 CH$LINK: INCHIKEY RVKCCVTVZORVGD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003889; Organic compounds; Organic acids and derivatives; Vinylogous acids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018975.txt b/BAFG/MSBNK-BAFG-CSL23111018975.txt index 3bd128da465..858c081bd65 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018975.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018975.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=C(C=C(C(=C1Cl)N2C(=C(C(=N2)C#N)S(=O)C(F)(F)F)N)Cl)C(F)(F)F CH$IUPAC: InChI=1S/C12H4Cl2F6N4OS/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)26(25)12(18,19)20/h1-2H,22H2 CH$LINK: CAS 120068-37-3 CH$LINK: INCHIKEY ZOCSXAVNDGMNBV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000087; Organic compounds; Organoheterocyclic compounds; Azoles; Pyrazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018976.txt b/BAFG/MSBNK-BAFG-CSL23111018976.txt index bfcd89cc561..10df765f538 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018976.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018976.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=C(C=C(C(=C1Cl)N2C(=C(C(=N2)C#N)S(=O)C(F)(F)F)N)Cl)C(F)(F)F CH$IUPAC: InChI=1S/C12H4Cl2F6N4OS/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)26(25)12(18,19)20/h1-2H,22H2 CH$LINK: CAS 120068-37-3 CH$LINK: INCHIKEY ZOCSXAVNDGMNBV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000087; Organic compounds; Organoheterocyclic compounds; Azoles; Pyrazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018977.txt b/BAFG/MSBNK-BAFG-CSL23111018977.txt index 2fc2a6061e4..84f1a0c9a3f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018977.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018977.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=C(C=C(C(=C1Cl)N2C(=C(C(=N2)C#N)S(=O)C(F)(F)F)N)Cl)C(F)(F)F CH$IUPAC: InChI=1S/C12H4Cl2F6N4OS/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)26(25)12(18,19)20/h1-2H,22H2 CH$LINK: CAS 120068-37-3 CH$LINK: INCHIKEY ZOCSXAVNDGMNBV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000087; Organic compounds; Organoheterocyclic compounds; Azoles; Pyrazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018978.txt b/BAFG/MSBNK-BAFG-CSL23111018978.txt index ebfccfdae50..0d62ea33457 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018978.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018978.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=C(C=C(C(=C1Cl)N2C(=C(C(=N2)C#N)S(=O)C(F)(F)F)N)Cl)C(F)(F)F CH$IUPAC: InChI=1S/C12H4Cl2F6N4OS/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)26(25)12(18,19)20/h1-2H,22H2 CH$LINK: CAS 120068-37-3 CH$LINK: INCHIKEY ZOCSXAVNDGMNBV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000087; Organic compounds; Organoheterocyclic compounds; Azoles; Pyrazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018979.txt b/BAFG/MSBNK-BAFG-CSL23111018979.txt index ba98b9410a3..b522bb9c00a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018979.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018979.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=C(C=C(C(=C1Cl)N2C(=C(C(=N2)C#N)S(=O)C(F)(F)F)N)Cl)C(F)(F)F CH$IUPAC: InChI=1S/C12H4Cl2F6N4OS/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)26(25)12(18,19)20/h1-2H,22H2 CH$LINK: CAS 120068-37-3 CH$LINK: INCHIKEY ZOCSXAVNDGMNBV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000087; Organic compounds; Organoheterocyclic compounds; Azoles; Pyrazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018980.txt b/BAFG/MSBNK-BAFG-CSL23111018980.txt index 3668d15fdae..f79ad5d0b2a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018980.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018980.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=C(C=C(C(=C1Cl)N2C(=C(C(=N2)C#N)S(=O)C(F)(F)F)N)Cl)C(F)(F)F CH$IUPAC: InChI=1S/C12H4Cl2F6N4OS/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)26(25)12(18,19)20/h1-2H,22H2 CH$LINK: CAS 120068-37-3 CH$LINK: INCHIKEY ZOCSXAVNDGMNBV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000087; Organic compounds; Organoheterocyclic compounds; Azoles; Pyrazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018981.txt b/BAFG/MSBNK-BAFG-CSL23111018981.txt index 7fc963e75fd..c6ca8297500 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018981.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018981.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=C(C=C(C(=C1Cl)N2C(=C(C(=N2)C#N)S(=O)C(F)(F)F)N)Cl)C(F)(F)F CH$IUPAC: InChI=1S/C12H4Cl2F6N4OS/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)26(25)12(18,19)20/h1-2H,22H2 CH$LINK: CAS 120068-37-3 CH$LINK: INCHIKEY ZOCSXAVNDGMNBV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000087; Organic compounds; Organoheterocyclic compounds; Azoles; Pyrazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018982.txt b/BAFG/MSBNK-BAFG-CSL23111018982.txt index 9f5464448a3..887973bda3b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018982.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018982.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=C(C=C(C(=C1Cl)N2C(=C(C(=N2)C#N)S(=O)C(F)(F)F)N)Cl)C(F)(F)F CH$IUPAC: InChI=1S/C12H4Cl2F6N4OS/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)26(25)12(18,19)20/h1-2H,22H2 CH$LINK: CAS 120068-37-3 CH$LINK: INCHIKEY ZOCSXAVNDGMNBV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000087; Organic compounds; Organoheterocyclic compounds; Azoles; Pyrazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018983.txt b/BAFG/MSBNK-BAFG-CSL23111018983.txt index 2cbab55527f..3818b6b8627 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018983.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018983.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=C(C=C(C(=C1Cl)N2C(=C(C(=N2)C#N)S(=O)C(F)(F)F)N)Cl)C(F)(F)F CH$IUPAC: InChI=1S/C12H4Cl2F6N4OS/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)26(25)12(18,19)20/h1-2H,22H2 CH$LINK: CAS 120068-37-3 CH$LINK: INCHIKEY ZOCSXAVNDGMNBV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000087; Organic compounds; Organoheterocyclic compounds; Azoles; Pyrazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018984.txt b/BAFG/MSBNK-BAFG-CSL23111018984.txt index 224d75b0fa8..d238a97d94a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018984.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018984.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=C(C=C(C(=C1Cl)N2C(=C(C(=N2)C#N)S(=O)C(F)(F)F)N)Cl)C(F)(F)F CH$IUPAC: InChI=1S/C12H4Cl2F6N4OS/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)26(25)12(18,19)20/h1-2H,22H2 CH$LINK: CAS 120068-37-3 CH$LINK: INCHIKEY ZOCSXAVNDGMNBV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000087; Organic compounds; Organoheterocyclic compounds; Azoles; Pyrazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018985.txt b/BAFG/MSBNK-BAFG-CSL23111018985.txt index 026b170c858..835f2c4e63d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018985.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018985.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=C(C=C(C(=C1Cl)N2C(=C(C(=N2)C#N)S(=O)C(F)(F)F)N)Cl)C(F)(F)F CH$IUPAC: InChI=1S/C12H4Cl2F6N4OS/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)26(25)12(18,19)20/h1-2H,22H2 CH$LINK: CAS 120068-37-3 CH$LINK: INCHIKEY ZOCSXAVNDGMNBV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000087; Organic compounds; Organoheterocyclic compounds; Azoles; Pyrazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018986.txt b/BAFG/MSBNK-BAFG-CSL23111018986.txt index 8f8132b7564..f77d0b50b0a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018986.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018986.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=C(C=C(C(=C1Cl)N2C(=C(C(=N2)C#N)S(=O)C(F)(F)F)N)Cl)C(F)(F)F CH$IUPAC: InChI=1S/C12H4Cl2F6N4OS/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)26(25)12(18,19)20/h1-2H,22H2 CH$LINK: CAS 120068-37-3 CH$LINK: INCHIKEY ZOCSXAVNDGMNBV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000087; Organic compounds; Organoheterocyclic compounds; Azoles; Pyrazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018987.txt b/BAFG/MSBNK-BAFG-CSL23111018987.txt index 8c61bb45f47..0ea5de40489 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018987.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018987.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=C(C=C(C(=C1Cl)N2C(=C(C(=N2)C#N)S(=O)C(F)(F)F)N)Cl)C(F)(F)F CH$IUPAC: InChI=1S/C12H4Cl2F6N4OS/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)26(25)12(18,19)20/h1-2H,22H2 CH$LINK: CAS 120068-37-3 CH$LINK: INCHIKEY ZOCSXAVNDGMNBV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000087; Organic compounds; Organoheterocyclic compounds; Azoles; Pyrazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018988.txt b/BAFG/MSBNK-BAFG-CSL23111018988.txt index 0d3845c7d87..236ff37c7df 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018988.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018988.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=C(C=C(C(=C1Cl)N2C(=C(C(=N2)C#N)S(=O)C(F)(F)F)N)Cl)C(F)(F)F CH$IUPAC: InChI=1S/C12H4Cl2F6N4OS/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)26(25)12(18,19)20/h1-2H,22H2 CH$LINK: CAS 120068-37-3 CH$LINK: INCHIKEY ZOCSXAVNDGMNBV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000087; Organic compounds; Organoheterocyclic compounds; Azoles; Pyrazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018989.txt b/BAFG/MSBNK-BAFG-CSL23111018989.txt index f0841014e55..11b6a48ff07 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018989.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018989.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=C(C=C(C(=C1Cl)N2C(=C(C(=N2)C#N)S(=O)C(F)(F)F)N)Cl)C(F)(F)F CH$IUPAC: InChI=1S/C12H4Cl2F6N4OS/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)26(25)12(18,19)20/h1-2H,22H2 CH$LINK: CAS 120068-37-3 CH$LINK: INCHIKEY ZOCSXAVNDGMNBV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000087; Organic compounds; Organoheterocyclic compounds; Azoles; Pyrazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018990.txt b/BAFG/MSBNK-BAFG-CSL23111018990.txt index 22ff6f084ea..460bd318794 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018990.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018990.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=C(C=C(C(=C1Cl)N2C(=C(C(=N2)C#N)S(=O)C(F)(F)F)N)Cl)C(F)(F)F CH$IUPAC: InChI=1S/C12H4Cl2F6N4OS/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)26(25)12(18,19)20/h1-2H,22H2 CH$LINK: CAS 120068-37-3 CH$LINK: INCHIKEY ZOCSXAVNDGMNBV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000087; Organic compounds; Organoheterocyclic compounds; Azoles; Pyrazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018991.txt b/BAFG/MSBNK-BAFG-CSL23111018991.txt index 77c1d088f06..b0884a1b683 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018991.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018991.txt @@ -15,6 +15,7 @@ CH$SMILES: CS(=O)(=O)C1=CC(=C(C=C1)C(=O)C2C(=O)CCCC2=O)Cl CH$IUPAC: InChI=1S/C14H13ClO5S/c1-21(19,20)8-5-6-9(10(15)7-8)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3 CH$LINK: CAS 99105-77-8 CH$LINK: INCHIKEY PQTBTIFWAXVEPB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018992.txt b/BAFG/MSBNK-BAFG-CSL23111018992.txt index cd69b8d413a..bbd83b07a2b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018992.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018992.txt @@ -15,6 +15,7 @@ CH$SMILES: CS(=O)(=O)C1=CC(=C(C=C1)C(=O)C2C(=O)CCCC2=O)Cl CH$IUPAC: InChI=1S/C14H13ClO5S/c1-21(19,20)8-5-6-9(10(15)7-8)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3 CH$LINK: CAS 99105-77-8 CH$LINK: INCHIKEY PQTBTIFWAXVEPB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018993.txt b/BAFG/MSBNK-BAFG-CSL23111018993.txt index 8a8b717154e..ed2aacf3b24 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018993.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018993.txt @@ -15,6 +15,7 @@ CH$SMILES: CS(=O)(=O)C1=CC(=C(C=C1)C(=O)C2C(=O)CCCC2=O)Cl CH$IUPAC: InChI=1S/C14H13ClO5S/c1-21(19,20)8-5-6-9(10(15)7-8)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3 CH$LINK: CAS 99105-77-8 CH$LINK: INCHIKEY PQTBTIFWAXVEPB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018994.txt b/BAFG/MSBNK-BAFG-CSL23111018994.txt index 716c1470f26..ccc2ac91bd5 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018994.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018994.txt @@ -15,6 +15,7 @@ CH$SMILES: CS(=O)(=O)C1=CC(=C(C=C1)C(=O)C2C(=O)CCCC2=O)Cl CH$IUPAC: InChI=1S/C14H13ClO5S/c1-21(19,20)8-5-6-9(10(15)7-8)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3 CH$LINK: CAS 99105-77-8 CH$LINK: INCHIKEY PQTBTIFWAXVEPB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018995.txt b/BAFG/MSBNK-BAFG-CSL23111018995.txt index 05794e4823e..7aad8d950c2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018995.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018995.txt @@ -15,6 +15,7 @@ CH$SMILES: CS(=O)(=O)C1=CC(=C(C=C1)C(=O)C2C(=O)CCCC2=O)Cl CH$IUPAC: InChI=1S/C14H13ClO5S/c1-21(19,20)8-5-6-9(10(15)7-8)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3 CH$LINK: CAS 99105-77-8 CH$LINK: INCHIKEY PQTBTIFWAXVEPB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018996.txt b/BAFG/MSBNK-BAFG-CSL23111018996.txt index d5c12f5ab85..c9bfd353c37 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018996.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018996.txt @@ -15,6 +15,7 @@ CH$SMILES: CS(=O)(=O)C1=CC(=C(C=C1)C(=O)C2C(=O)CCCC2=O)Cl CH$IUPAC: InChI=1S/C14H13ClO5S/c1-21(19,20)8-5-6-9(10(15)7-8)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3 CH$LINK: CAS 99105-77-8 CH$LINK: INCHIKEY PQTBTIFWAXVEPB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018997.txt b/BAFG/MSBNK-BAFG-CSL23111018997.txt index 042db19823c..8e3a1d5ed2a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018997.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018997.txt @@ -15,6 +15,7 @@ CH$SMILES: CS(=O)(=O)C1=CC(=C(C=C1)C(=O)C2C(=O)CCCC2=O)Cl CH$IUPAC: InChI=1S/C14H13ClO5S/c1-21(19,20)8-5-6-9(10(15)7-8)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3 CH$LINK: CAS 99105-77-8 CH$LINK: INCHIKEY PQTBTIFWAXVEPB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018998.txt b/BAFG/MSBNK-BAFG-CSL23111018998.txt index a48ad96aae2..e86cd7cba59 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018998.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018998.txt @@ -15,6 +15,7 @@ CH$SMILES: CS(=O)(=O)C1=CC(=C(C=C1)C(=O)C2C(=O)CCCC2=O)Cl CH$IUPAC: InChI=1S/C14H13ClO5S/c1-21(19,20)8-5-6-9(10(15)7-8)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3 CH$LINK: CAS 99105-77-8 CH$LINK: INCHIKEY PQTBTIFWAXVEPB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111018999.txt b/BAFG/MSBNK-BAFG-CSL23111018999.txt index 21ef4630953..643ab787e02 100644 --- a/BAFG/MSBNK-BAFG-CSL23111018999.txt +++ b/BAFG/MSBNK-BAFG-CSL23111018999.txt @@ -15,6 +15,7 @@ CH$SMILES: CS(=O)(=O)C1=CC(=C(C=C1)C(=O)C2C(=O)CCCC2=O)Cl CH$IUPAC: InChI=1S/C14H13ClO5S/c1-21(19,20)8-5-6-9(10(15)7-8)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3 CH$LINK: CAS 99105-77-8 CH$LINK: INCHIKEY PQTBTIFWAXVEPB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019000.txt b/BAFG/MSBNK-BAFG-CSL23111019000.txt index 3e354286fcd..9e5522ee921 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019000.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019000.txt @@ -15,6 +15,7 @@ CH$SMILES: CS(=O)(=O)C1=CC(=C(C=C1)C(=O)C2C(=O)CCCC2=O)Cl CH$IUPAC: InChI=1S/C14H13ClO5S/c1-21(19,20)8-5-6-9(10(15)7-8)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3 CH$LINK: CAS 99105-77-8 CH$LINK: INCHIKEY PQTBTIFWAXVEPB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019001.txt b/BAFG/MSBNK-BAFG-CSL23111019001.txt index 3609adb2709..bc82d48be7b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019001.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019001.txt @@ -15,6 +15,7 @@ CH$SMILES: CS(=O)(=O)C1=CC(=C(C=C1)C(=O)C2C(=O)CCCC2=O)Cl CH$IUPAC: InChI=1S/C14H13ClO5S/c1-21(19,20)8-5-6-9(10(15)7-8)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3 CH$LINK: CAS 99105-77-8 CH$LINK: INCHIKEY PQTBTIFWAXVEPB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019002.txt b/BAFG/MSBNK-BAFG-CSL23111019002.txt index 7ff66baf086..86bff38ef8b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019002.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019002.txt @@ -15,6 +15,7 @@ CH$SMILES: CS(=O)(=O)C1=CC(=C(C=C1)C(=O)C2C(=O)CCCC2=O)Cl CH$IUPAC: InChI=1S/C14H13ClO5S/c1-21(19,20)8-5-6-9(10(15)7-8)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3 CH$LINK: CAS 99105-77-8 CH$LINK: INCHIKEY PQTBTIFWAXVEPB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019003.txt b/BAFG/MSBNK-BAFG-CSL23111019003.txt index 9db89a0e7f4..77823eaf083 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019003.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019003.txt @@ -15,6 +15,7 @@ CH$SMILES: CS(=O)(=O)C1=CC(=C(C=C1)C(=O)C2C(=O)CCCC2=O)Cl CH$IUPAC: InChI=1S/C14H13ClO5S/c1-21(19,20)8-5-6-9(10(15)7-8)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3 CH$LINK: CAS 99105-77-8 CH$LINK: INCHIKEY PQTBTIFWAXVEPB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019004.txt b/BAFG/MSBNK-BAFG-CSL23111019004.txt index 2051c946958..9256cb94bac 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019004.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019004.txt @@ -15,6 +15,7 @@ CH$SMILES: CS(=O)(=O)C1=CC(=C(C=C1)C(=O)C2C(=O)CCCC2=O)Cl CH$IUPAC: InChI=1S/C14H13ClO5S/c1-21(19,20)8-5-6-9(10(15)7-8)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3 CH$LINK: CAS 99105-77-8 CH$LINK: INCHIKEY PQTBTIFWAXVEPB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019005.txt b/BAFG/MSBNK-BAFG-CSL23111019005.txt index c46cc7c05a1..4441e17cd3f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019005.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019005.txt @@ -15,6 +15,7 @@ CH$SMILES: CS(=O)(=O)C1=CC(=C(C=C1)C(=O)C2C(=O)CCCC2=O)Cl CH$IUPAC: InChI=1S/C14H13ClO5S/c1-21(19,20)8-5-6-9(10(15)7-8)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3 CH$LINK: CAS 99105-77-8 CH$LINK: INCHIKEY PQTBTIFWAXVEPB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019006.txt b/BAFG/MSBNK-BAFG-CSL23111019006.txt index 2d22e36fca4..1a168fea7bd 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019006.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019006.txt @@ -15,6 +15,7 @@ CH$SMILES: CS(=O)(=O)C1=CC(=C(C=C1)C(=O)C2C(=O)CCCC2=O)Cl CH$IUPAC: InChI=1S/C14H13ClO5S/c1-21(19,20)8-5-6-9(10(15)7-8)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3 CH$LINK: CAS 99105-77-8 CH$LINK: INCHIKEY PQTBTIFWAXVEPB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019007.txt b/BAFG/MSBNK-BAFG-CSL23111019007.txt index d302df938be..88e0b505bbf 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019007.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019007.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC1=CC=CC(=C1N(COCC)C(=O)CCl)C CH$IUPAC: InChI=1S/C14H20ClNO2/c1-4-12-8-6-7-11(3)14(12)16(10-18-5-2)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3 CH$LINK: CAS 34256-82-1 CH$LINK: INCHIKEY VTNQPKFIQCLBDU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019008.txt b/BAFG/MSBNK-BAFG-CSL23111019008.txt index ae56e0680df..8254f7d36b2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019008.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019008.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC1=CC=CC(=C1N(COCC)C(=O)CCl)C CH$IUPAC: InChI=1S/C14H20ClNO2/c1-4-12-8-6-7-11(3)14(12)16(10-18-5-2)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3 CH$LINK: CAS 34256-82-1 CH$LINK: INCHIKEY VTNQPKFIQCLBDU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019009.txt b/BAFG/MSBNK-BAFG-CSL23111019009.txt index 8bee9018c4c..10448cad631 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019009.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019009.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC1=CC=CC(=C1N(COCC)C(=O)CCl)C CH$IUPAC: InChI=1S/C14H20ClNO2/c1-4-12-8-6-7-11(3)14(12)16(10-18-5-2)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3 CH$LINK: CAS 34256-82-1 CH$LINK: INCHIKEY VTNQPKFIQCLBDU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019010.txt b/BAFG/MSBNK-BAFG-CSL23111019010.txt index 1afb156729e..b3262830b8f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019010.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019010.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC1=CC=CC(=C1N(COCC)C(=O)CCl)C CH$IUPAC: InChI=1S/C14H20ClNO2/c1-4-12-8-6-7-11(3)14(12)16(10-18-5-2)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3 CH$LINK: CAS 34256-82-1 CH$LINK: INCHIKEY VTNQPKFIQCLBDU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019011.txt b/BAFG/MSBNK-BAFG-CSL23111019011.txt index 96a950b53ca..2398b67c60c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019011.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019011.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC1=CC=CC(=C1N(COCC)C(=O)CCl)C CH$IUPAC: InChI=1S/C14H20ClNO2/c1-4-12-8-6-7-11(3)14(12)16(10-18-5-2)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3 CH$LINK: CAS 34256-82-1 CH$LINK: INCHIKEY VTNQPKFIQCLBDU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019012.txt b/BAFG/MSBNK-BAFG-CSL23111019012.txt index 0150196a7f8..568df6a2cd0 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019012.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019012.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC1=CC=CC(=C1N(COCC)C(=O)CCl)C CH$IUPAC: InChI=1S/C14H20ClNO2/c1-4-12-8-6-7-11(3)14(12)16(10-18-5-2)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3 CH$LINK: CAS 34256-82-1 CH$LINK: INCHIKEY VTNQPKFIQCLBDU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019013.txt b/BAFG/MSBNK-BAFG-CSL23111019013.txt index dba728545c1..5d6e9444e7d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019013.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019013.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC1=CC=CC(=C1N(COCC)C(=O)CCl)C CH$IUPAC: InChI=1S/C14H20ClNO2/c1-4-12-8-6-7-11(3)14(12)16(10-18-5-2)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3 CH$LINK: CAS 34256-82-1 CH$LINK: INCHIKEY VTNQPKFIQCLBDU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019014.txt b/BAFG/MSBNK-BAFG-CSL23111019014.txt index ee70c7247dc..88355e1c52e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019014.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019014.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC1=CC=CC(=C1N(COCC)C(=O)CCl)C CH$IUPAC: InChI=1S/C14H20ClNO2/c1-4-12-8-6-7-11(3)14(12)16(10-18-5-2)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3 CH$LINK: CAS 34256-82-1 CH$LINK: INCHIKEY VTNQPKFIQCLBDU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019015.txt b/BAFG/MSBNK-BAFG-CSL23111019015.txt index a3201522478..4364133630e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019015.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019015.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC1=CC=CC(=C1N(COCC)C(=O)CCl)C CH$IUPAC: InChI=1S/C14H20ClNO2/c1-4-12-8-6-7-11(3)14(12)16(10-18-5-2)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3 CH$LINK: CAS 34256-82-1 CH$LINK: INCHIKEY VTNQPKFIQCLBDU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019016.txt b/BAFG/MSBNK-BAFG-CSL23111019016.txt index 6d60e04daa2..45ecd8b8ae4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019016.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019016.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC1=CC=CC(=C1N(COCC)C(=O)CCl)C CH$IUPAC: InChI=1S/C14H20ClNO2/c1-4-12-8-6-7-11(3)14(12)16(10-18-5-2)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3 CH$LINK: CAS 34256-82-1 CH$LINK: INCHIKEY VTNQPKFIQCLBDU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019017.txt b/BAFG/MSBNK-BAFG-CSL23111019017.txt index 7a15ee63740..0628e3a9c03 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019017.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019017.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC1=CC=CC(=C1N(COCC)C(=O)CCl)C CH$IUPAC: InChI=1S/C14H20ClNO2/c1-4-12-8-6-7-11(3)14(12)16(10-18-5-2)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3 CH$LINK: CAS 34256-82-1 CH$LINK: INCHIKEY VTNQPKFIQCLBDU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019018.txt b/BAFG/MSBNK-BAFG-CSL23111019018.txt index 89d3eff1afa..eee8e4cc77b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019018.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019018.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC1=CC=CC(=C1N(COCC)C(=O)CCl)C CH$IUPAC: InChI=1S/C14H20ClNO2/c1-4-12-8-6-7-11(3)14(12)16(10-18-5-2)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3 CH$LINK: CAS 34256-82-1 CH$LINK: INCHIKEY VTNQPKFIQCLBDU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019019.txt b/BAFG/MSBNK-BAFG-CSL23111019019.txt index e17dc6c17eb..6cc34494604 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019019.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019019.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC1=CC=CC(=C1N(COCC)C(=O)CCl)C CH$IUPAC: InChI=1S/C14H20ClNO2/c1-4-12-8-6-7-11(3)14(12)16(10-18-5-2)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3 CH$LINK: CAS 34256-82-1 CH$LINK: INCHIKEY VTNQPKFIQCLBDU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019020.txt b/BAFG/MSBNK-BAFG-CSL23111019020.txt index 2c530e13715..1163c5113fa 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019020.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019020.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC1=CC=CC(=C1N(COCC)C(=O)CCl)C CH$IUPAC: InChI=1S/C14H20ClNO2/c1-4-12-8-6-7-11(3)14(12)16(10-18-5-2)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3 CH$LINK: CAS 34256-82-1 CH$LINK: INCHIKEY VTNQPKFIQCLBDU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019021.txt b/BAFG/MSBNK-BAFG-CSL23111019021.txt index 7fc5fdec419..464068c7e9b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019021.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019021.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC1=CC=CC(=C1N(COCC)C(=O)CCl)C CH$IUPAC: InChI=1S/C14H20ClNO2/c1-4-12-8-6-7-11(3)14(12)16(10-18-5-2)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3 CH$LINK: CAS 34256-82-1 CH$LINK: INCHIKEY VTNQPKFIQCLBDU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019022.txt b/BAFG/MSBNK-BAFG-CSL23111019022.txt index c6c642658be..266845367ed 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019022.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019022.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC=C(C=C1)C2=C(N=C(N2S(=O)(=O)N(C)C)C#N)Cl CH$IUPAC: InChI=1S/C13H13ClN4O2S/c1-9-4-6-10(7-5-9)12-13(14)16-11(8-15)18(12)21(19,20)17(2)3/h4-7H,1-3H3 CH$LINK: CAS 120116-88-3 CH$LINK: INCHIKEY YXKMMRDKEKCERS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000078; Organic compounds; Organoheterocyclic compounds; Azoles; Imidazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019023.txt b/BAFG/MSBNK-BAFG-CSL23111019023.txt index 5980c1a5ef1..e98682567b0 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019023.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019023.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC=C(C=C1)C2=C(N=C(N2S(=O)(=O)N(C)C)C#N)Cl CH$IUPAC: InChI=1S/C13H13ClN4O2S/c1-9-4-6-10(7-5-9)12-13(14)16-11(8-15)18(12)21(19,20)17(2)3/h4-7H,1-3H3 CH$LINK: CAS 120116-88-3 CH$LINK: INCHIKEY YXKMMRDKEKCERS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000078; Organic compounds; Organoheterocyclic compounds; Azoles; Imidazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019024.txt b/BAFG/MSBNK-BAFG-CSL23111019024.txt index 3aeddb27930..427abd4e380 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019024.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019024.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC=C(C=C1)C2=C(N=C(N2S(=O)(=O)N(C)C)C#N)Cl CH$IUPAC: InChI=1S/C13H13ClN4O2S/c1-9-4-6-10(7-5-9)12-13(14)16-11(8-15)18(12)21(19,20)17(2)3/h4-7H,1-3H3 CH$LINK: CAS 120116-88-3 CH$LINK: INCHIKEY YXKMMRDKEKCERS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000078; Organic compounds; Organoheterocyclic compounds; Azoles; Imidazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019025.txt b/BAFG/MSBNK-BAFG-CSL23111019025.txt index 3d9d557a051..d9ec2c64e3e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019025.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019025.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC=C(C=C1)C2=C(N=C(N2S(=O)(=O)N(C)C)C#N)Cl CH$IUPAC: InChI=1S/C13H13ClN4O2S/c1-9-4-6-10(7-5-9)12-13(14)16-11(8-15)18(12)21(19,20)17(2)3/h4-7H,1-3H3 CH$LINK: CAS 120116-88-3 CH$LINK: INCHIKEY YXKMMRDKEKCERS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000078; Organic compounds; Organoheterocyclic compounds; Azoles; Imidazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019026.txt b/BAFG/MSBNK-BAFG-CSL23111019026.txt index 00e4176f770..7fb0dabd846 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019026.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019026.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC=C(C=C1)C2=C(N=C(N2S(=O)(=O)N(C)C)C#N)Cl CH$IUPAC: InChI=1S/C13H13ClN4O2S/c1-9-4-6-10(7-5-9)12-13(14)16-11(8-15)18(12)21(19,20)17(2)3/h4-7H,1-3H3 CH$LINK: CAS 120116-88-3 CH$LINK: INCHIKEY YXKMMRDKEKCERS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000078; Organic compounds; Organoheterocyclic compounds; Azoles; Imidazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019027.txt b/BAFG/MSBNK-BAFG-CSL23111019027.txt index e90d61abd91..70a23a9a530 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019027.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019027.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC=C(C=C1)C2=C(N=C(N2S(=O)(=O)N(C)C)C#N)Cl CH$IUPAC: InChI=1S/C13H13ClN4O2S/c1-9-4-6-10(7-5-9)12-13(14)16-11(8-15)18(12)21(19,20)17(2)3/h4-7H,1-3H3 CH$LINK: CAS 120116-88-3 CH$LINK: INCHIKEY YXKMMRDKEKCERS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000078; Organic compounds; Organoheterocyclic compounds; Azoles; Imidazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019028.txt b/BAFG/MSBNK-BAFG-CSL23111019028.txt index e640ca687d4..b6a8312491d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019028.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019028.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC=C(C=C1)C2=C(N=C(N2S(=O)(=O)N(C)C)C#N)Cl CH$IUPAC: InChI=1S/C13H13ClN4O2S/c1-9-4-6-10(7-5-9)12-13(14)16-11(8-15)18(12)21(19,20)17(2)3/h4-7H,1-3H3 CH$LINK: CAS 120116-88-3 CH$LINK: INCHIKEY YXKMMRDKEKCERS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000078; Organic compounds; Organoheterocyclic compounds; Azoles; Imidazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019029.txt b/BAFG/MSBNK-BAFG-CSL23111019029.txt index e37fadfe0d8..8e07a222dcd 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019029.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019029.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC=C(C=C1)C2=C(N=C(N2S(=O)(=O)N(C)C)C#N)Cl CH$IUPAC: InChI=1S/C13H13ClN4O2S/c1-9-4-6-10(7-5-9)12-13(14)16-11(8-15)18(12)21(19,20)17(2)3/h4-7H,1-3H3 CH$LINK: CAS 120116-88-3 CH$LINK: INCHIKEY YXKMMRDKEKCERS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000078; Organic compounds; Organoheterocyclic compounds; Azoles; Imidazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019030.txt b/BAFG/MSBNK-BAFG-CSL23111019030.txt index f3f472cd0dd..0b3e0960d7c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019030.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019030.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC=C(C=C1)C2=C(N=C(N2S(=O)(=O)N(C)C)C#N)Cl CH$IUPAC: InChI=1S/C13H13ClN4O2S/c1-9-4-6-10(7-5-9)12-13(14)16-11(8-15)18(12)21(19,20)17(2)3/h4-7H,1-3H3 CH$LINK: CAS 120116-88-3 CH$LINK: INCHIKEY YXKMMRDKEKCERS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000078; Organic compounds; Organoheterocyclic compounds; Azoles; Imidazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019031.txt b/BAFG/MSBNK-BAFG-CSL23111019031.txt index f4b0daaa60f..20d040f8075 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019031.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019031.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC=C(C=C1)C2=C(N=C(N2S(=O)(=O)N(C)C)C#N)Cl CH$IUPAC: InChI=1S/C13H13ClN4O2S/c1-9-4-6-10(7-5-9)12-13(14)16-11(8-15)18(12)21(19,20)17(2)3/h4-7H,1-3H3 CH$LINK: CAS 120116-88-3 CH$LINK: INCHIKEY YXKMMRDKEKCERS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000078; Organic compounds; Organoheterocyclic compounds; Azoles; Imidazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019032.txt b/BAFG/MSBNK-BAFG-CSL23111019032.txt index 0bd1f898031..eb8009b83f2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019032.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019032.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC=C(C=C1)C2=C(N=C(N2S(=O)(=O)N(C)C)C#N)Cl CH$IUPAC: InChI=1S/C13H13ClN4O2S/c1-9-4-6-10(7-5-9)12-13(14)16-11(8-15)18(12)21(19,20)17(2)3/h4-7H,1-3H3 CH$LINK: CAS 120116-88-3 CH$LINK: INCHIKEY YXKMMRDKEKCERS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000078; Organic compounds; Organoheterocyclic compounds; Azoles; Imidazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019033.txt b/BAFG/MSBNK-BAFG-CSL23111019033.txt index 0984e8587e2..98d2d8b7a60 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019033.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019033.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=NC2=CC=CC=C2N1 CH$IUPAC: InChI=1S/C8H8N2/c1-6-9-7-4-2-3-5-8(7)10-6/h2-5H,1H3,(H,9,10) CH$LINK: CAS 615-15-6 CH$LINK: INCHIKEY LDZYRENCLPUXAX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019034.txt b/BAFG/MSBNK-BAFG-CSL23111019034.txt index c39d73af50a..e2e5ea31d2e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019034.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019034.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=NC2=CC=CC=C2N1 CH$IUPAC: InChI=1S/C8H8N2/c1-6-9-7-4-2-3-5-8(7)10-6/h2-5H,1H3,(H,9,10) CH$LINK: CAS 615-15-6 CH$LINK: INCHIKEY LDZYRENCLPUXAX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019035.txt b/BAFG/MSBNK-BAFG-CSL23111019035.txt index adba1fd890d..b88502ffedd 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019035.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019035.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=NC2=CC=CC=C2N1 CH$IUPAC: InChI=1S/C8H8N2/c1-6-9-7-4-2-3-5-8(7)10-6/h2-5H,1H3,(H,9,10) CH$LINK: CAS 615-15-6 CH$LINK: INCHIKEY LDZYRENCLPUXAX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019036.txt b/BAFG/MSBNK-BAFG-CSL23111019036.txt index b0f6109f2d3..e8c22f44c40 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019036.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019036.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=NC2=CC=CC=C2N1 CH$IUPAC: InChI=1S/C8H8N2/c1-6-9-7-4-2-3-5-8(7)10-6/h2-5H,1H3,(H,9,10) CH$LINK: CAS 615-15-6 CH$LINK: INCHIKEY LDZYRENCLPUXAX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019037.txt b/BAFG/MSBNK-BAFG-CSL23111019037.txt index 6cc90f30b93..9936e1f819a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019037.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019037.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=NC2=CC=CC=C2N1 CH$IUPAC: InChI=1S/C8H8N2/c1-6-9-7-4-2-3-5-8(7)10-6/h2-5H,1H3,(H,9,10) CH$LINK: CAS 615-15-6 CH$LINK: INCHIKEY LDZYRENCLPUXAX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019038.txt b/BAFG/MSBNK-BAFG-CSL23111019038.txt index 8db0ed90cb4..10a8e7f9ba5 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019038.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019038.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=NC2=CC=CC=C2N1 CH$IUPAC: InChI=1S/C8H8N2/c1-6-9-7-4-2-3-5-8(7)10-6/h2-5H,1H3,(H,9,10) CH$LINK: CAS 615-15-6 CH$LINK: INCHIKEY LDZYRENCLPUXAX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019039.txt b/BAFG/MSBNK-BAFG-CSL23111019039.txt index bfff4850eac..ca72275b3c9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019039.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019039.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=NC2=CC=CC=C2N1 CH$IUPAC: InChI=1S/C8H8N2/c1-6-9-7-4-2-3-5-8(7)10-6/h2-5H,1H3,(H,9,10) CH$LINK: CAS 615-15-6 CH$LINK: INCHIKEY LDZYRENCLPUXAX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019040.txt b/BAFG/MSBNK-BAFG-CSL23111019040.txt index c8d4ec06927..fbe7a47330b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019040.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019040.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=NC2=CC=CC=C2N1 CH$IUPAC: InChI=1S/C8H8N2/c1-6-9-7-4-2-3-5-8(7)10-6/h2-5H,1H3,(H,9,10) CH$LINK: CAS 615-15-6 CH$LINK: INCHIKEY LDZYRENCLPUXAX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019041.txt b/BAFG/MSBNK-BAFG-CSL23111019041.txt index 1bc3594ff4a..16b9e39d29e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019041.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019041.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=NC2=CC=CC=C2N1 CH$IUPAC: InChI=1S/C8H8N2/c1-6-9-7-4-2-3-5-8(7)10-6/h2-5H,1H3,(H,9,10) CH$LINK: CAS 615-15-6 CH$LINK: INCHIKEY LDZYRENCLPUXAX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019042.txt b/BAFG/MSBNK-BAFG-CSL23111019042.txt index f1c49ec1716..83c4fef7138 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019042.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019042.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=NC2=CC=CC=C2N1 CH$IUPAC: InChI=1S/C8H8N2/c1-6-9-7-4-2-3-5-8(7)10-6/h2-5H,1H3,(H,9,10) CH$LINK: CAS 615-15-6 CH$LINK: INCHIKEY LDZYRENCLPUXAX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019043.txt b/BAFG/MSBNK-BAFG-CSL23111019043.txt index b44119290a8..3a562e4012e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019043.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019043.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=NC2=CC=CC=C2N1 CH$IUPAC: InChI=1S/C8H8N2/c1-6-9-7-4-2-3-5-8(7)10-6/h2-5H,1H3,(H,9,10) CH$LINK: CAS 615-15-6 CH$LINK: INCHIKEY LDZYRENCLPUXAX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019044.txt b/BAFG/MSBNK-BAFG-CSL23111019044.txt index 90ce1a0c9af..7cef99235e4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019044.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019044.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=NC2=CC=CC=C2N1 CH$IUPAC: InChI=1S/C8H8N2/c1-6-9-7-4-2-3-5-8(7)10-6/h2-5H,1H3,(H,9,10) CH$LINK: CAS 615-15-6 CH$LINK: INCHIKEY LDZYRENCLPUXAX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019045.txt b/BAFG/MSBNK-BAFG-CSL23111019045.txt index 780389e0259..17354983f10 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019045.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019045.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=NC2=CC=CC=C2N1 CH$IUPAC: InChI=1S/C8H8N2/c1-6-9-7-4-2-3-5-8(7)10-6/h2-5H,1H3,(H,9,10) CH$LINK: CAS 615-15-6 CH$LINK: INCHIKEY LDZYRENCLPUXAX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019046.txt b/BAFG/MSBNK-BAFG-CSL23111019046.txt index 4b0f21f4226..406a618abb6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019046.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019046.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=NC2=CC=CC=C2N1 CH$IUPAC: InChI=1S/C8H8N2/c1-6-9-7-4-2-3-5-8(7)10-6/h2-5H,1H3,(H,9,10) CH$LINK: CAS 615-15-6 CH$LINK: INCHIKEY LDZYRENCLPUXAX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019047.txt b/BAFG/MSBNK-BAFG-CSL23111019047.txt index fbd9c0c9764..99aa5160e2f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019047.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019047.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=NC2=CC=CC=C2N1 CH$IUPAC: InChI=1S/C8H8N2/c1-6-9-7-4-2-3-5-8(7)10-6/h2-5H,1H3,(H,9,10) CH$LINK: CAS 615-15-6 CH$LINK: INCHIKEY LDZYRENCLPUXAX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019048.txt b/BAFG/MSBNK-BAFG-CSL23111019048.txt index 57297f9b692..d1cd9c992ee 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019048.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019048.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=NC2=CC=CC=C2N1 CH$IUPAC: InChI=1S/C8H8N2/c1-6-9-7-4-2-3-5-8(7)10-6/h2-5H,1H3,(H,9,10) CH$LINK: CAS 615-15-6 CH$LINK: INCHIKEY LDZYRENCLPUXAX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019049.txt b/BAFG/MSBNK-BAFG-CSL23111019049.txt index a4352a6c42a..e5da8ead6f4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019049.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019049.txt @@ -13,6 +13,7 @@ CH$EXACT_MASS: 243.1471 CH$SMILES: CCC(C)OC(=O)N1CCCCC1CC(O)=O CH$IUPAC: InChI=1S/C12H21NO4/c1-3-9(2)17-12(16)13-7-5-4-6-10(13)8-11(14)15/h9-10H,3-8H2,1-2H3,(H,14,15) CH$LINK: INCHIKEY OMRINPAHALFCIC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001974; Organic compounds; Organoheterocyclic compounds; Piperidines; Piperidinecarboxylic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019050.txt b/BAFG/MSBNK-BAFG-CSL23111019050.txt index 8f5e431a2be..ef29e63a6b0 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019050.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019050.txt @@ -13,6 +13,7 @@ CH$EXACT_MASS: 243.1471 CH$SMILES: CCC(C)OC(=O)N1CCCCC1CC(O)=O CH$IUPAC: InChI=1S/C12H21NO4/c1-3-9(2)17-12(16)13-7-5-4-6-10(13)8-11(14)15/h9-10H,3-8H2,1-2H3,(H,14,15) CH$LINK: INCHIKEY OMRINPAHALFCIC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001974; Organic compounds; Organoheterocyclic compounds; Piperidines; Piperidinecarboxylic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019051.txt b/BAFG/MSBNK-BAFG-CSL23111019051.txt index 5d2256ae3fd..391857f3cf4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019051.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019051.txt @@ -13,6 +13,7 @@ CH$EXACT_MASS: 243.1471 CH$SMILES: CCC(C)OC(=O)N1CCCCC1CC(O)=O CH$IUPAC: InChI=1S/C12H21NO4/c1-3-9(2)17-12(16)13-7-5-4-6-10(13)8-11(14)15/h9-10H,3-8H2,1-2H3,(H,14,15) CH$LINK: INCHIKEY OMRINPAHALFCIC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001974; Organic compounds; Organoheterocyclic compounds; Piperidines; Piperidinecarboxylic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019052.txt b/BAFG/MSBNK-BAFG-CSL23111019052.txt index 08148f14d64..824da87631a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019052.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019052.txt @@ -13,6 +13,7 @@ CH$EXACT_MASS: 243.1471 CH$SMILES: CCC(C)OC(=O)N1CCCCC1CC(O)=O CH$IUPAC: InChI=1S/C12H21NO4/c1-3-9(2)17-12(16)13-7-5-4-6-10(13)8-11(14)15/h9-10H,3-8H2,1-2H3,(H,14,15) CH$LINK: INCHIKEY OMRINPAHALFCIC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001974; Organic compounds; Organoheterocyclic compounds; Piperidines; Piperidinecarboxylic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019053.txt b/BAFG/MSBNK-BAFG-CSL23111019053.txt index 6f3def892e6..7d616b4df40 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019053.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019053.txt @@ -13,6 +13,7 @@ CH$EXACT_MASS: 243.1471 CH$SMILES: CCC(C)OC(=O)N1CCCCC1CC(O)=O CH$IUPAC: InChI=1S/C12H21NO4/c1-3-9(2)17-12(16)13-7-5-4-6-10(13)8-11(14)15/h9-10H,3-8H2,1-2H3,(H,14,15) CH$LINK: INCHIKEY OMRINPAHALFCIC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001974; Organic compounds; Organoheterocyclic compounds; Piperidines; Piperidinecarboxylic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019054.txt b/BAFG/MSBNK-BAFG-CSL23111019054.txt index dc097a2cf8f..16a85202637 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019054.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019054.txt @@ -13,6 +13,7 @@ CH$EXACT_MASS: 243.1471 CH$SMILES: CCC(C)OC(=O)N1CCCCC1CC(O)=O CH$IUPAC: InChI=1S/C12H21NO4/c1-3-9(2)17-12(16)13-7-5-4-6-10(13)8-11(14)15/h9-10H,3-8H2,1-2H3,(H,14,15) CH$LINK: INCHIKEY OMRINPAHALFCIC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001974; Organic compounds; Organoheterocyclic compounds; Piperidines; Piperidinecarboxylic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019055.txt b/BAFG/MSBNK-BAFG-CSL23111019055.txt index be9a7297d62..d127e79c4e8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019055.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019055.txt @@ -13,6 +13,7 @@ CH$EXACT_MASS: 243.1471 CH$SMILES: CCC(C)OC(=O)N1CCCCC1CC(O)=O CH$IUPAC: InChI=1S/C12H21NO4/c1-3-9(2)17-12(16)13-7-5-4-6-10(13)8-11(14)15/h9-10H,3-8H2,1-2H3,(H,14,15) CH$LINK: INCHIKEY OMRINPAHALFCIC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001974; Organic compounds; Organoheterocyclic compounds; Piperidines; Piperidinecarboxylic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019056.txt b/BAFG/MSBNK-BAFG-CSL23111019056.txt index a2cbaf3a941..dd716fdcac7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019056.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019056.txt @@ -13,6 +13,7 @@ CH$EXACT_MASS: 243.1471 CH$SMILES: CCC(C)OC(=O)N1CCCCC1CC(O)=O CH$IUPAC: InChI=1S/C12H21NO4/c1-3-9(2)17-12(16)13-7-5-4-6-10(13)8-11(14)15/h9-10H,3-8H2,1-2H3,(H,14,15) CH$LINK: INCHIKEY OMRINPAHALFCIC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001974; Organic compounds; Organoheterocyclic compounds; Piperidines; Piperidinecarboxylic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019057.txt b/BAFG/MSBNK-BAFG-CSL23111019057.txt index f5161afba0d..d96c18efa7e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019057.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019057.txt @@ -13,6 +13,7 @@ CH$EXACT_MASS: 243.1471 CH$SMILES: CCC(C)OC(=O)N1CCCCC1CC(O)=O CH$IUPAC: InChI=1S/C12H21NO4/c1-3-9(2)17-12(16)13-7-5-4-6-10(13)8-11(14)15/h9-10H,3-8H2,1-2H3,(H,14,15) CH$LINK: INCHIKEY OMRINPAHALFCIC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001974; Organic compounds; Organoheterocyclic compounds; Piperidines; Piperidinecarboxylic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019058.txt b/BAFG/MSBNK-BAFG-CSL23111019058.txt index 253b67de28b..6bb933b81ef 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019058.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019058.txt @@ -13,6 +13,7 @@ CH$EXACT_MASS: 243.1471 CH$SMILES: CCC(C)OC(=O)N1CCCCC1CC(O)=O CH$IUPAC: InChI=1S/C12H21NO4/c1-3-9(2)17-12(16)13-7-5-4-6-10(13)8-11(14)15/h9-10H,3-8H2,1-2H3,(H,14,15) CH$LINK: INCHIKEY OMRINPAHALFCIC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001974; Organic compounds; Organoheterocyclic compounds; Piperidines; Piperidinecarboxylic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019059.txt b/BAFG/MSBNK-BAFG-CSL23111019059.txt index c45e1f4cfd0..296412d23d7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019059.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019059.txt @@ -13,6 +13,7 @@ CH$EXACT_MASS: 243.1471 CH$SMILES: CCC(C)OC(=O)N1CCCCC1CC(O)=O CH$IUPAC: InChI=1S/C12H21NO4/c1-3-9(2)17-12(16)13-7-5-4-6-10(13)8-11(14)15/h9-10H,3-8H2,1-2H3,(H,14,15) CH$LINK: INCHIKEY OMRINPAHALFCIC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001974; Organic compounds; Organoheterocyclic compounds; Piperidines; Piperidinecarboxylic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019060.txt b/BAFG/MSBNK-BAFG-CSL23111019060.txt index ee0f9a10f8f..4ef50b129bb 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019060.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019060.txt @@ -13,6 +13,7 @@ CH$EXACT_MASS: 243.1471 CH$SMILES: CCC(C)OC(=O)N1CCCCC1CC(O)=O CH$IUPAC: InChI=1S/C12H21NO4/c1-3-9(2)17-12(16)13-7-5-4-6-10(13)8-11(14)15/h9-10H,3-8H2,1-2H3,(H,14,15) CH$LINK: INCHIKEY OMRINPAHALFCIC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001974; Organic compounds; Organoheterocyclic compounds; Piperidines; Piperidinecarboxylic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019061.txt b/BAFG/MSBNK-BAFG-CSL23111019061.txt index 3fcc583e3d9..12c82601437 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019061.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019061.txt @@ -13,6 +13,7 @@ CH$EXACT_MASS: 243.1471 CH$SMILES: CCC(C)OC(=O)N1CCCCC1CC(O)=O CH$IUPAC: InChI=1S/C12H21NO4/c1-3-9(2)17-12(16)13-7-5-4-6-10(13)8-11(14)15/h9-10H,3-8H2,1-2H3,(H,14,15) CH$LINK: INCHIKEY OMRINPAHALFCIC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001974; Organic compounds; Organoheterocyclic compounds; Piperidines; Piperidinecarboxylic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019062.txt b/BAFG/MSBNK-BAFG-CSL23111019062.txt index f5e8181c343..bddb8877af7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019062.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019062.txt @@ -13,6 +13,7 @@ CH$EXACT_MASS: 243.1471 CH$SMILES: CCC(C)OC(=O)N1CCCCC1CC(O)=O CH$IUPAC: InChI=1S/C12H21NO4/c1-3-9(2)17-12(16)13-7-5-4-6-10(13)8-11(14)15/h9-10H,3-8H2,1-2H3,(H,14,15) CH$LINK: INCHIKEY OMRINPAHALFCIC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001974; Organic compounds; Organoheterocyclic compounds; Piperidines; Piperidinecarboxylic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019063.txt b/BAFG/MSBNK-BAFG-CSL23111019063.txt index 0efeda2f4be..c073eae64fb 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019063.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019063.txt @@ -13,6 +13,7 @@ CH$EXACT_MASS: 243.1471 CH$SMILES: CCC(C)OC(=O)N1CCCCC1CC(O)=O CH$IUPAC: InChI=1S/C12H21NO4/c1-3-9(2)17-12(16)13-7-5-4-6-10(13)8-11(14)15/h9-10H,3-8H2,1-2H3,(H,14,15) CH$LINK: INCHIKEY OMRINPAHALFCIC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001974; Organic compounds; Organoheterocyclic compounds; Piperidines; Piperidinecarboxylic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019064.txt b/BAFG/MSBNK-BAFG-CSL23111019064.txt index 11643736610..1ac89cc7abe 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019064.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019064.txt @@ -13,6 +13,7 @@ CH$EXACT_MASS: 243.1471 CH$SMILES: CCC(C)OC(=O)N1CCCCC1CC(O)=O CH$IUPAC: InChI=1S/C12H21NO4/c1-3-9(2)17-12(16)13-7-5-4-6-10(13)8-11(14)15/h9-10H,3-8H2,1-2H3,(H,14,15) CH$LINK: INCHIKEY OMRINPAHALFCIC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001974; Organic compounds; Organoheterocyclic compounds; Piperidines; Piperidinecarboxylic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019065.txt b/BAFG/MSBNK-BAFG-CSL23111019065.txt index 7f1db817a3e..dc623c76255 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019065.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019065.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCC(CC)COP(=O)(O)OCC(CC)CCCC CH$IUPAC: InChI=1S/C16H35O4P/c1-5-9-11-15(7-3)13-19-21(17,18)20-14-16(8-4)12-10-6-2/h15-16H,5-14H2,1-4H3,(H,17,18) CH$LINK: CAS 298-07-7 CH$LINK: INCHIKEY SEGLCEQVOFDUPX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019066.txt b/BAFG/MSBNK-BAFG-CSL23111019066.txt index 8ee1febc591..ae6d2432b0f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019066.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019066.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCC(CC)COP(=O)(O)OCC(CC)CCCC CH$IUPAC: InChI=1S/C16H35O4P/c1-5-9-11-15(7-3)13-19-21(17,18)20-14-16(8-4)12-10-6-2/h15-16H,5-14H2,1-4H3,(H,17,18) CH$LINK: CAS 298-07-7 CH$LINK: INCHIKEY SEGLCEQVOFDUPX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019067.txt b/BAFG/MSBNK-BAFG-CSL23111019067.txt index f28bc0ced3b..e2ffbe137b0 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019067.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019067.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCC(CC)COP(=O)(O)OCC(CC)CCCC CH$IUPAC: InChI=1S/C16H35O4P/c1-5-9-11-15(7-3)13-19-21(17,18)20-14-16(8-4)12-10-6-2/h15-16H,5-14H2,1-4H3,(H,17,18) CH$LINK: CAS 298-07-7 CH$LINK: INCHIKEY SEGLCEQVOFDUPX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019068.txt b/BAFG/MSBNK-BAFG-CSL23111019068.txt index a00a1962982..9d75a8d0931 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019068.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019068.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCC(CC)COP(=O)(O)OCC(CC)CCCC CH$IUPAC: InChI=1S/C16H35O4P/c1-5-9-11-15(7-3)13-19-21(17,18)20-14-16(8-4)12-10-6-2/h15-16H,5-14H2,1-4H3,(H,17,18) CH$LINK: CAS 298-07-7 CH$LINK: INCHIKEY SEGLCEQVOFDUPX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019069.txt b/BAFG/MSBNK-BAFG-CSL23111019069.txt index 48a83417c75..9ef38cfd25d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019069.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019069.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCC(CC)COP(=O)(O)OCC(CC)CCCC CH$IUPAC: InChI=1S/C16H35O4P/c1-5-9-11-15(7-3)13-19-21(17,18)20-14-16(8-4)12-10-6-2/h15-16H,5-14H2,1-4H3,(H,17,18) CH$LINK: CAS 298-07-7 CH$LINK: INCHIKEY SEGLCEQVOFDUPX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019070.txt b/BAFG/MSBNK-BAFG-CSL23111019070.txt index b873123d7b5..8c49a31f054 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019070.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019070.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCC(CC)COP(=O)(O)OCC(CC)CCCC CH$IUPAC: InChI=1S/C16H35O4P/c1-5-9-11-15(7-3)13-19-21(17,18)20-14-16(8-4)12-10-6-2/h15-16H,5-14H2,1-4H3,(H,17,18) CH$LINK: CAS 298-07-7 CH$LINK: INCHIKEY SEGLCEQVOFDUPX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019071.txt b/BAFG/MSBNK-BAFG-CSL23111019071.txt index 4e5fd6853a5..9b26f06caae 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019071.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019071.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCC(CC)COP(=O)(O)OCC(CC)CCCC CH$IUPAC: InChI=1S/C16H35O4P/c1-5-9-11-15(7-3)13-19-21(17,18)20-14-16(8-4)12-10-6-2/h15-16H,5-14H2,1-4H3,(H,17,18) CH$LINK: CAS 298-07-7 CH$LINK: INCHIKEY SEGLCEQVOFDUPX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019072.txt b/BAFG/MSBNK-BAFG-CSL23111019072.txt index fbbad9630b1..7d2459e9827 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019072.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019072.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCC(CC)COP(=O)(O)OCC(CC)CCCC CH$IUPAC: InChI=1S/C16H35O4P/c1-5-9-11-15(7-3)13-19-21(17,18)20-14-16(8-4)12-10-6-2/h15-16H,5-14H2,1-4H3,(H,17,18) CH$LINK: CAS 298-07-7 CH$LINK: INCHIKEY SEGLCEQVOFDUPX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019073.txt b/BAFG/MSBNK-BAFG-CSL23111019073.txt index 31e4ca1790a..00a20525623 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019073.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019073.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCC(CC)COP(=O)(O)OCC(CC)CCCC CH$IUPAC: InChI=1S/C16H35O4P/c1-5-9-11-15(7-3)13-19-21(17,18)20-14-16(8-4)12-10-6-2/h15-16H,5-14H2,1-4H3,(H,17,18) CH$LINK: CAS 298-07-7 CH$LINK: INCHIKEY SEGLCEQVOFDUPX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019074.txt b/BAFG/MSBNK-BAFG-CSL23111019074.txt index d2d8e9130be..92c3602a1ac 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019074.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019074.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCC(CC)COP(=O)(O)OCC(CC)CCCC CH$IUPAC: InChI=1S/C16H35O4P/c1-5-9-11-15(7-3)13-19-21(17,18)20-14-16(8-4)12-10-6-2/h15-16H,5-14H2,1-4H3,(H,17,18) CH$LINK: CAS 298-07-7 CH$LINK: INCHIKEY SEGLCEQVOFDUPX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019075.txt b/BAFG/MSBNK-BAFG-CSL23111019075.txt index b51c5ea1d30..eeb340ca032 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019075.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019075.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCC(CC)COP(=O)(O)OCC(CC)CCCC CH$IUPAC: InChI=1S/C16H35O4P/c1-5-9-11-15(7-3)13-19-21(17,18)20-14-16(8-4)12-10-6-2/h15-16H,5-14H2,1-4H3,(H,17,18) CH$LINK: CAS 298-07-7 CH$LINK: INCHIKEY SEGLCEQVOFDUPX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019076.txt b/BAFG/MSBNK-BAFG-CSL23111019076.txt index 3bf541968cc..de5a4740ed9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019076.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019076.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCC(CC)COP(=O)(O)OCC(CC)CCCC CH$IUPAC: InChI=1S/C16H35O4P/c1-5-9-11-15(7-3)13-19-21(17,18)20-14-16(8-4)12-10-6-2/h15-16H,5-14H2,1-4H3,(H,17,18) CH$LINK: CAS 298-07-7 CH$LINK: INCHIKEY SEGLCEQVOFDUPX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019077.txt b/BAFG/MSBNK-BAFG-CSL23111019077.txt index 3b3a02b5f19..17af52ac203 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019077.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019077.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCC(CC)COP(=O)(O)OCC(CC)CCCC CH$IUPAC: InChI=1S/C16H35O4P/c1-5-9-11-15(7-3)13-19-21(17,18)20-14-16(8-4)12-10-6-2/h15-16H,5-14H2,1-4H3,(H,17,18) CH$LINK: CAS 298-07-7 CH$LINK: INCHIKEY SEGLCEQVOFDUPX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019078.txt b/BAFG/MSBNK-BAFG-CSL23111019078.txt index 39de94a7ab6..37b9fbce4ee 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019078.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019078.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCC(CC)COP(=O)(O)OCC(CC)CCCC CH$IUPAC: InChI=1S/C16H35O4P/c1-5-9-11-15(7-3)13-19-21(17,18)20-14-16(8-4)12-10-6-2/h15-16H,5-14H2,1-4H3,(H,17,18) CH$LINK: CAS 298-07-7 CH$LINK: INCHIKEY SEGLCEQVOFDUPX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019079.txt b/BAFG/MSBNK-BAFG-CSL23111019079.txt index 05f0d16da6b..1a9c77735a8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019079.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019079.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCC(CC)COP(=O)(O)OCC(CC)CCCC CH$IUPAC: InChI=1S/C16H35O4P/c1-5-9-11-15(7-3)13-19-21(17,18)20-14-16(8-4)12-10-6-2/h15-16H,5-14H2,1-4H3,(H,17,18) CH$LINK: CAS 298-07-7 CH$LINK: INCHIKEY SEGLCEQVOFDUPX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019080.txt b/BAFG/MSBNK-BAFG-CSL23111019080.txt index 29ed23938fe..741af6162d9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019080.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019080.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCC(CC)COP(=O)(O)OCC(CC)CCCC CH$IUPAC: InChI=1S/C16H35O4P/c1-5-9-11-15(7-3)13-19-21(17,18)20-14-16(8-4)12-10-6-2/h15-16H,5-14H2,1-4H3,(H,17,18) CH$LINK: CAS 298-07-7 CH$LINK: INCHIKEY SEGLCEQVOFDUPX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019081.txt b/BAFG/MSBNK-BAFG-CSL23111019081.txt index 923aa37d6d5..f8b90a9d5f3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019081.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019081.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC1=CC=C(C=C1)C(=O)NN(C(=O)C2=CC(=CC(=C2)C)C)C(C)(C)C CH$IUPAC: InChI=1S/C22H28N2O2/c1-7-17-8-10-18(11-9-17)20(25)23-24(22(4,5)6)21(26)19-13-15(2)12-16(3)14-19/h8-14H,7H2,1-6H3,(H,23,25) CH$LINK: CAS 112410-23-8 CH$LINK: INCHIKEY QYPNKSZPJQQLRK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019082.txt b/BAFG/MSBNK-BAFG-CSL23111019082.txt index a590f0b80b7..ab8fa35ab0e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019082.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019082.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC1=CC=C(C=C1)C(=O)NN(C(=O)C2=CC(=CC(=C2)C)C)C(C)(C)C CH$IUPAC: InChI=1S/C22H28N2O2/c1-7-17-8-10-18(11-9-17)20(25)23-24(22(4,5)6)21(26)19-13-15(2)12-16(3)14-19/h8-14H,7H2,1-6H3,(H,23,25) CH$LINK: CAS 112410-23-8 CH$LINK: INCHIKEY QYPNKSZPJQQLRK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019083.txt b/BAFG/MSBNK-BAFG-CSL23111019083.txt index 934333d3ea2..93ec55d8743 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019083.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019083.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC1=CC=C(C=C1)C(=O)NN(C(=O)C2=CC(=CC(=C2)C)C)C(C)(C)C CH$IUPAC: InChI=1S/C22H28N2O2/c1-7-17-8-10-18(11-9-17)20(25)23-24(22(4,5)6)21(26)19-13-15(2)12-16(3)14-19/h8-14H,7H2,1-6H3,(H,23,25) CH$LINK: CAS 112410-23-8 CH$LINK: INCHIKEY QYPNKSZPJQQLRK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019084.txt b/BAFG/MSBNK-BAFG-CSL23111019084.txt index 5391fdda7c5..07fb36dd268 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019084.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019084.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC1=CC=C(C=C1)C(=O)NN(C(=O)C2=CC(=CC(=C2)C)C)C(C)(C)C CH$IUPAC: InChI=1S/C22H28N2O2/c1-7-17-8-10-18(11-9-17)20(25)23-24(22(4,5)6)21(26)19-13-15(2)12-16(3)14-19/h8-14H,7H2,1-6H3,(H,23,25) CH$LINK: CAS 112410-23-8 CH$LINK: INCHIKEY QYPNKSZPJQQLRK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019085.txt b/BAFG/MSBNK-BAFG-CSL23111019085.txt index fca3b9b6bfa..67e56fcdf29 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019085.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019085.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC1=CC=C(C=C1)C(=O)NN(C(=O)C2=CC(=CC(=C2)C)C)C(C)(C)C CH$IUPAC: InChI=1S/C22H28N2O2/c1-7-17-8-10-18(11-9-17)20(25)23-24(22(4,5)6)21(26)19-13-15(2)12-16(3)14-19/h8-14H,7H2,1-6H3,(H,23,25) CH$LINK: CAS 112410-23-8 CH$LINK: INCHIKEY QYPNKSZPJQQLRK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019086.txt b/BAFG/MSBNK-BAFG-CSL23111019086.txt index 771a92edab2..3b456aa7068 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019086.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019086.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC1=CC=C(C=C1)C(=O)NN(C(=O)C2=CC(=CC(=C2)C)C)C(C)(C)C CH$IUPAC: InChI=1S/C22H28N2O2/c1-7-17-8-10-18(11-9-17)20(25)23-24(22(4,5)6)21(26)19-13-15(2)12-16(3)14-19/h8-14H,7H2,1-6H3,(H,23,25) CH$LINK: CAS 112410-23-8 CH$LINK: INCHIKEY QYPNKSZPJQQLRK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019087.txt b/BAFG/MSBNK-BAFG-CSL23111019087.txt index 70900233c15..1a18dc562a6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019087.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019087.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC1=CC=C(C=C1)C(=O)NN(C(=O)C2=CC(=CC(=C2)C)C)C(C)(C)C CH$IUPAC: InChI=1S/C22H28N2O2/c1-7-17-8-10-18(11-9-17)20(25)23-24(22(4,5)6)21(26)19-13-15(2)12-16(3)14-19/h8-14H,7H2,1-6H3,(H,23,25) CH$LINK: CAS 112410-23-8 CH$LINK: INCHIKEY QYPNKSZPJQQLRK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019088.txt b/BAFG/MSBNK-BAFG-CSL23111019088.txt index 3b99b7d5ec8..df3002e9453 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019088.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019088.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC1=CC=C(C=C1)C(=O)NN(C(=O)C2=CC(=CC(=C2)C)C)C(C)(C)C CH$IUPAC: InChI=1S/C22H28N2O2/c1-7-17-8-10-18(11-9-17)20(25)23-24(22(4,5)6)21(26)19-13-15(2)12-16(3)14-19/h8-14H,7H2,1-6H3,(H,23,25) CH$LINK: CAS 112410-23-8 CH$LINK: INCHIKEY QYPNKSZPJQQLRK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019089.txt b/BAFG/MSBNK-BAFG-CSL23111019089.txt index 21d5d5eb48c..4adc51240bf 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019089.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019089.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC1=CC=C(C=C1)C(=O)NN(C(=O)C2=CC(=CC(=C2)C)C)C(C)(C)C CH$IUPAC: InChI=1S/C22H28N2O2/c1-7-17-8-10-18(11-9-17)20(25)23-24(22(4,5)6)21(26)19-13-15(2)12-16(3)14-19/h8-14H,7H2,1-6H3,(H,23,25) CH$LINK: CAS 112410-23-8 CH$LINK: INCHIKEY QYPNKSZPJQQLRK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019090.txt b/BAFG/MSBNK-BAFG-CSL23111019090.txt index dc1df0cf19a..e78cf28a72d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019090.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019090.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC1=CC=C(C=C1)C(=O)NN(C(=O)C2=CC(=CC(=C2)C)C)C(C)(C)C CH$IUPAC: InChI=1S/C22H28N2O2/c1-7-17-8-10-18(11-9-17)20(25)23-24(22(4,5)6)21(26)19-13-15(2)12-16(3)14-19/h8-14H,7H2,1-6H3,(H,23,25) CH$LINK: CAS 112410-23-8 CH$LINK: INCHIKEY QYPNKSZPJQQLRK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019091.txt b/BAFG/MSBNK-BAFG-CSL23111019091.txt index 552add0529c..c7ee2cff5d6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019091.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019091.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC1=CC=C(C=C1)C(=O)NN(C(=O)C2=CC(=CC(=C2)C)C)C(C)(C)C CH$IUPAC: InChI=1S/C22H28N2O2/c1-7-17-8-10-18(11-9-17)20(25)23-24(22(4,5)6)21(26)19-13-15(2)12-16(3)14-19/h8-14H,7H2,1-6H3,(H,23,25) CH$LINK: CAS 112410-23-8 CH$LINK: INCHIKEY QYPNKSZPJQQLRK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019092.txt b/BAFG/MSBNK-BAFG-CSL23111019092.txt index 4b0747ce1fb..21106232668 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019092.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019092.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC1=CC=C(C=C1)C(=O)NN(C(=O)C2=CC(=CC(=C2)C)C)C(C)(C)C CH$IUPAC: InChI=1S/C22H28N2O2/c1-7-17-8-10-18(11-9-17)20(25)23-24(22(4,5)6)21(26)19-13-15(2)12-16(3)14-19/h8-14H,7H2,1-6H3,(H,23,25) CH$LINK: CAS 112410-23-8 CH$LINK: INCHIKEY QYPNKSZPJQQLRK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019093.txt b/BAFG/MSBNK-BAFG-CSL23111019093.txt index d8ca6f2f378..de6966237fe 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019093.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019093.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC1=CC=C(C=C1)C(=O)NN(C(=O)C2=CC(=CC(=C2)C)C)C(C)(C)C CH$IUPAC: InChI=1S/C22H28N2O2/c1-7-17-8-10-18(11-9-17)20(25)23-24(22(4,5)6)21(26)19-13-15(2)12-16(3)14-19/h8-14H,7H2,1-6H3,(H,23,25) CH$LINK: CAS 112410-23-8 CH$LINK: INCHIKEY QYPNKSZPJQQLRK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019094.txt b/BAFG/MSBNK-BAFG-CSL23111019094.txt index c3fe08e1767..9e41d639516 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019094.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019094.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC1=CC=C(C=C1)C(=O)NN(C(=O)C2=CC(=CC(=C2)C)C)C(C)(C)C CH$IUPAC: InChI=1S/C22H28N2O2/c1-7-17-8-10-18(11-9-17)20(25)23-24(22(4,5)6)21(26)19-13-15(2)12-16(3)14-19/h8-14H,7H2,1-6H3,(H,23,25) CH$LINK: CAS 112410-23-8 CH$LINK: INCHIKEY QYPNKSZPJQQLRK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019095.txt b/BAFG/MSBNK-BAFG-CSL23111019095.txt index 65bf1cb1893..f9dc9aa3c8b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019095.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019095.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC1=CC=C(C=C1)C(=O)NN(C(=O)C2=CC(=CC(=C2)C)C)C(C)(C)C CH$IUPAC: InChI=1S/C22H28N2O2/c1-7-17-8-10-18(11-9-17)20(25)23-24(22(4,5)6)21(26)19-13-15(2)12-16(3)14-19/h8-14H,7H2,1-6H3,(H,23,25) CH$LINK: CAS 112410-23-8 CH$LINK: INCHIKEY QYPNKSZPJQQLRK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019096.txt b/BAFG/MSBNK-BAFG-CSL23111019096.txt index e19b2a4fb28..d0ebec9b040 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019096.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019096.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC1=CC=C(C=C1)C(=O)NN(C(=O)C2=CC(=CC(=C2)C)C)C(C)(C)C CH$IUPAC: InChI=1S/C22H28N2O2/c1-7-17-8-10-18(11-9-17)20(25)23-24(22(4,5)6)21(26)19-13-15(2)12-16(3)14-19/h8-14H,7H2,1-6H3,(H,23,25) CH$LINK: CAS 112410-23-8 CH$LINK: INCHIKEY QYPNKSZPJQQLRK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019097.txt b/BAFG/MSBNK-BAFG-CSL23111019097.txt index 68d2ace5c72..f97080be5f1 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019097.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019097.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C(=O)C1=C(C=C(C=C1)NC=O)S(=O)(=O)NC(=O)NC2=NC(=CC(=N2)OC)OC CH$IUPAC: InChI=1S/C17H20N6O7S/c1-23(2)15(25)11-6-5-10(18-9-24)7-12(11)31(27,28)22-17(26)21-16-19-13(29-3)8-14(20-16)30-4/h5-9H,1-4H3,(H,18,24)(H2,19,20,21,22,26) CH$LINK: CAS 173159-57-4 CH$LINK: INCHIKEY PXDNXJSDGQBLKS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000490; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Sulfonylureas AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019098.txt b/BAFG/MSBNK-BAFG-CSL23111019098.txt index 5117f536356..75e31a65096 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019098.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019098.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C(=O)C1=C(C=C(C=C1)NC=O)S(=O)(=O)NC(=O)NC2=NC(=CC(=N2)OC)OC CH$IUPAC: InChI=1S/C17H20N6O7S/c1-23(2)15(25)11-6-5-10(18-9-24)7-12(11)31(27,28)22-17(26)21-16-19-13(29-3)8-14(20-16)30-4/h5-9H,1-4H3,(H,18,24)(H2,19,20,21,22,26) CH$LINK: CAS 173159-57-4 CH$LINK: INCHIKEY PXDNXJSDGQBLKS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000490; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Sulfonylureas AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019099.txt b/BAFG/MSBNK-BAFG-CSL23111019099.txt index 6948510473c..7cb2f412b3c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019099.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019099.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C(=O)C1=C(C=C(C=C1)NC=O)S(=O)(=O)NC(=O)NC2=NC(=CC(=N2)OC)OC CH$IUPAC: InChI=1S/C17H20N6O7S/c1-23(2)15(25)11-6-5-10(18-9-24)7-12(11)31(27,28)22-17(26)21-16-19-13(29-3)8-14(20-16)30-4/h5-9H,1-4H3,(H,18,24)(H2,19,20,21,22,26) CH$LINK: CAS 173159-57-4 CH$LINK: INCHIKEY PXDNXJSDGQBLKS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000490; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Sulfonylureas AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019100.txt b/BAFG/MSBNK-BAFG-CSL23111019100.txt index 78854a304ea..858ca8e01a9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019100.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019100.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C(=O)C1=C(C=C(C=C1)NC=O)S(=O)(=O)NC(=O)NC2=NC(=CC(=N2)OC)OC CH$IUPAC: InChI=1S/C17H20N6O7S/c1-23(2)15(25)11-6-5-10(18-9-24)7-12(11)31(27,28)22-17(26)21-16-19-13(29-3)8-14(20-16)30-4/h5-9H,1-4H3,(H,18,24)(H2,19,20,21,22,26) CH$LINK: CAS 173159-57-4 CH$LINK: INCHIKEY PXDNXJSDGQBLKS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000490; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Sulfonylureas AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019101.txt b/BAFG/MSBNK-BAFG-CSL23111019101.txt index 1bd4e10fe4f..46c45e3216c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019101.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019101.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C(=O)C1=C(C=C(C=C1)NC=O)S(=O)(=O)NC(=O)NC2=NC(=CC(=N2)OC)OC CH$IUPAC: InChI=1S/C17H20N6O7S/c1-23(2)15(25)11-6-5-10(18-9-24)7-12(11)31(27,28)22-17(26)21-16-19-13(29-3)8-14(20-16)30-4/h5-9H,1-4H3,(H,18,24)(H2,19,20,21,22,26) CH$LINK: CAS 173159-57-4 CH$LINK: INCHIKEY PXDNXJSDGQBLKS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000490; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Sulfonylureas AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019102.txt b/BAFG/MSBNK-BAFG-CSL23111019102.txt index 0fdab4bfe89..e4556cb2c21 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019102.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019102.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C(=O)C1=C(C=C(C=C1)NC=O)S(=O)(=O)NC(=O)NC2=NC(=CC(=N2)OC)OC CH$IUPAC: InChI=1S/C17H20N6O7S/c1-23(2)15(25)11-6-5-10(18-9-24)7-12(11)31(27,28)22-17(26)21-16-19-13(29-3)8-14(20-16)30-4/h5-9H,1-4H3,(H,18,24)(H2,19,20,21,22,26) CH$LINK: CAS 173159-57-4 CH$LINK: INCHIKEY PXDNXJSDGQBLKS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000490; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Sulfonylureas AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019103.txt b/BAFG/MSBNK-BAFG-CSL23111019103.txt index ead7195c3d8..f94aed844bb 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019103.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019103.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C(=O)C1=C(C=C(C=C1)NC=O)S(=O)(=O)NC(=O)NC2=NC(=CC(=N2)OC)OC CH$IUPAC: InChI=1S/C17H20N6O7S/c1-23(2)15(25)11-6-5-10(18-9-24)7-12(11)31(27,28)22-17(26)21-16-19-13(29-3)8-14(20-16)30-4/h5-9H,1-4H3,(H,18,24)(H2,19,20,21,22,26) CH$LINK: CAS 173159-57-4 CH$LINK: INCHIKEY PXDNXJSDGQBLKS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000490; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Sulfonylureas AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019104.txt b/BAFG/MSBNK-BAFG-CSL23111019104.txt index 61687f2a3bc..1d85f80543d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019104.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019104.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C(=O)C1=C(C=C(C=C1)NC=O)S(=O)(=O)NC(=O)NC2=NC(=CC(=N2)OC)OC CH$IUPAC: InChI=1S/C17H20N6O7S/c1-23(2)15(25)11-6-5-10(18-9-24)7-12(11)31(27,28)22-17(26)21-16-19-13(29-3)8-14(20-16)30-4/h5-9H,1-4H3,(H,18,24)(H2,19,20,21,22,26) CH$LINK: CAS 173159-57-4 CH$LINK: INCHIKEY PXDNXJSDGQBLKS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000490; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Sulfonylureas AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019105.txt b/BAFG/MSBNK-BAFG-CSL23111019105.txt index f859f78101c..be66c1a078f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019105.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019105.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C(=O)C1=C(C=C(C=C1)NC=O)S(=O)(=O)NC(=O)NC2=NC(=CC(=N2)OC)OC CH$IUPAC: InChI=1S/C17H20N6O7S/c1-23(2)15(25)11-6-5-10(18-9-24)7-12(11)31(27,28)22-17(26)21-16-19-13(29-3)8-14(20-16)30-4/h5-9H,1-4H3,(H,18,24)(H2,19,20,21,22,26) CH$LINK: CAS 173159-57-4 CH$LINK: INCHIKEY PXDNXJSDGQBLKS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000490; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Sulfonylureas AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019106.txt b/BAFG/MSBNK-BAFG-CSL23111019106.txt index 14ade17a1c4..cb5f433deee 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019106.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019106.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C(=O)C1=C(C=C(C=C1)NC=O)S(=O)(=O)NC(=O)NC2=NC(=CC(=N2)OC)OC CH$IUPAC: InChI=1S/C17H20N6O7S/c1-23(2)15(25)11-6-5-10(18-9-24)7-12(11)31(27,28)22-17(26)21-16-19-13(29-3)8-14(20-16)30-4/h5-9H,1-4H3,(H,18,24)(H2,19,20,21,22,26) CH$LINK: CAS 173159-57-4 CH$LINK: INCHIKEY PXDNXJSDGQBLKS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000490; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Sulfonylureas AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019107.txt b/BAFG/MSBNK-BAFG-CSL23111019107.txt index ad5c123b41c..e29fa25317c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019107.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019107.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C(=O)C1=C(C=C(C=C1)NC=O)S(=O)(=O)NC(=O)NC2=NC(=CC(=N2)OC)OC CH$IUPAC: InChI=1S/C17H20N6O7S/c1-23(2)15(25)11-6-5-10(18-9-24)7-12(11)31(27,28)22-17(26)21-16-19-13(29-3)8-14(20-16)30-4/h5-9H,1-4H3,(H,18,24)(H2,19,20,21,22,26) CH$LINK: CAS 173159-57-4 CH$LINK: INCHIKEY PXDNXJSDGQBLKS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000490; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Sulfonylureas AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019108.txt b/BAFG/MSBNK-BAFG-CSL23111019108.txt index 8b879fe7080..55038dda7ef 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019108.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019108.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C(=O)C1=C(C=C(C=C1)NC=O)S(=O)(=O)NC(=O)NC2=NC(=CC(=N2)OC)OC CH$IUPAC: InChI=1S/C17H20N6O7S/c1-23(2)15(25)11-6-5-10(18-9-24)7-12(11)31(27,28)22-17(26)21-16-19-13(29-3)8-14(20-16)30-4/h5-9H,1-4H3,(H,18,24)(H2,19,20,21,22,26) CH$LINK: CAS 173159-57-4 CH$LINK: INCHIKEY PXDNXJSDGQBLKS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000490; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Sulfonylureas AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019109.txt b/BAFG/MSBNK-BAFG-CSL23111019109.txt index b362f65d137..2822a3bc59a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019109.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019109.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C(=O)C1=C(C=C(C=C1)NC=O)S(=O)(=O)NC(=O)NC2=NC(=CC(=N2)OC)OC CH$IUPAC: InChI=1S/C17H20N6O7S/c1-23(2)15(25)11-6-5-10(18-9-24)7-12(11)31(27,28)22-17(26)21-16-19-13(29-3)8-14(20-16)30-4/h5-9H,1-4H3,(H,18,24)(H2,19,20,21,22,26) CH$LINK: CAS 173159-57-4 CH$LINK: INCHIKEY PXDNXJSDGQBLKS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000490; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Sulfonylureas AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019110.txt b/BAFG/MSBNK-BAFG-CSL23111019110.txt index 75470bdb252..fd49018e61d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019110.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019110.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C(=O)C1=C(C=C(C=C1)NC=O)S(=O)(=O)NC(=O)NC2=NC(=CC(=N2)OC)OC CH$IUPAC: InChI=1S/C17H20N6O7S/c1-23(2)15(25)11-6-5-10(18-9-24)7-12(11)31(27,28)22-17(26)21-16-19-13(29-3)8-14(20-16)30-4/h5-9H,1-4H3,(H,18,24)(H2,19,20,21,22,26) CH$LINK: CAS 173159-57-4 CH$LINK: INCHIKEY PXDNXJSDGQBLKS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000490; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Sulfonylureas AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019111.txt b/BAFG/MSBNK-BAFG-CSL23111019111.txt index d62fe50c51d..52d516148f5 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019111.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019111.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C(=O)C1=C(C=C(C=C1)NC=O)S(=O)(=O)NC(=O)NC2=NC(=CC(=N2)OC)OC CH$IUPAC: InChI=1S/C17H20N6O7S/c1-23(2)15(25)11-6-5-10(18-9-24)7-12(11)31(27,28)22-17(26)21-16-19-13(29-3)8-14(20-16)30-4/h5-9H,1-4H3,(H,18,24)(H2,19,20,21,22,26) CH$LINK: CAS 173159-57-4 CH$LINK: INCHIKEY PXDNXJSDGQBLKS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000490; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Sulfonylureas AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019112.txt b/BAFG/MSBNK-BAFG-CSL23111019112.txt index 8cf380cc712..40adfa1ea37 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019112.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019112.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C(=O)C1=C(C=C(C=C1)NC=O)S(=O)(=O)NC(=O)NC2=NC(=CC(=N2)OC)OC CH$IUPAC: InChI=1S/C17H20N6O7S/c1-23(2)15(25)11-6-5-10(18-9-24)7-12(11)31(27,28)22-17(26)21-16-19-13(29-3)8-14(20-16)30-4/h5-9H,1-4H3,(H,18,24)(H2,19,20,21,22,26) CH$LINK: CAS 173159-57-4 CH$LINK: INCHIKEY PXDNXJSDGQBLKS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000490; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Sulfonylureas AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019113.txt b/BAFG/MSBNK-BAFG-CSL23111019113.txt index d96a1ace5f5..ad6e3e59c09 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019113.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019113.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C(=O)C1=C(N=CC=C1)S(=O)(=O)NC(=O)NC2=NC(=CC(=N2)OC)OC CH$IUPAC: InChI=1S/C15H18N6O6S/c1-21(2)13(22)9-6-5-7-16-12(9)28(24,25)20-15(23)19-14-17-10(26-3)8-11(18-14)27-4/h5-8H,1-4H3,(H2,17,18,19,20,23) CH$LINK: CAS 111991-09-4 CH$LINK: INCHIKEY RTCOGUMHFFWOJV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001861; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridinesulfonamides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019114.txt b/BAFG/MSBNK-BAFG-CSL23111019114.txt index 53ea3214be1..068ccf08598 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019114.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019114.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C(=O)C1=C(N=CC=C1)S(=O)(=O)NC(=O)NC2=NC(=CC(=N2)OC)OC CH$IUPAC: InChI=1S/C15H18N6O6S/c1-21(2)13(22)9-6-5-7-16-12(9)28(24,25)20-15(23)19-14-17-10(26-3)8-11(18-14)27-4/h5-8H,1-4H3,(H2,17,18,19,20,23) CH$LINK: CAS 111991-09-4 CH$LINK: INCHIKEY RTCOGUMHFFWOJV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001861; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridinesulfonamides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019115.txt b/BAFG/MSBNK-BAFG-CSL23111019115.txt index 8bf6f0e871f..6d0e29612d4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019115.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019115.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C(=O)C1=C(N=CC=C1)S(=O)(=O)NC(=O)NC2=NC(=CC(=N2)OC)OC CH$IUPAC: InChI=1S/C15H18N6O6S/c1-21(2)13(22)9-6-5-7-16-12(9)28(24,25)20-15(23)19-14-17-10(26-3)8-11(18-14)27-4/h5-8H,1-4H3,(H2,17,18,19,20,23) CH$LINK: CAS 111991-09-4 CH$LINK: INCHIKEY RTCOGUMHFFWOJV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001861; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridinesulfonamides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019116.txt b/BAFG/MSBNK-BAFG-CSL23111019116.txt index bfa17c967a9..520e97f58c4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019116.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019116.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C(=O)C1=C(N=CC=C1)S(=O)(=O)NC(=O)NC2=NC(=CC(=N2)OC)OC CH$IUPAC: InChI=1S/C15H18N6O6S/c1-21(2)13(22)9-6-5-7-16-12(9)28(24,25)20-15(23)19-14-17-10(26-3)8-11(18-14)27-4/h5-8H,1-4H3,(H2,17,18,19,20,23) CH$LINK: CAS 111991-09-4 CH$LINK: INCHIKEY RTCOGUMHFFWOJV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001861; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridinesulfonamides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019117.txt b/BAFG/MSBNK-BAFG-CSL23111019117.txt index 20536d5bf78..97c5ad7e4fa 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019117.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019117.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C(=O)C1=C(N=CC=C1)S(=O)(=O)NC(=O)NC2=NC(=CC(=N2)OC)OC CH$IUPAC: InChI=1S/C15H18N6O6S/c1-21(2)13(22)9-6-5-7-16-12(9)28(24,25)20-15(23)19-14-17-10(26-3)8-11(18-14)27-4/h5-8H,1-4H3,(H2,17,18,19,20,23) CH$LINK: CAS 111991-09-4 CH$LINK: INCHIKEY RTCOGUMHFFWOJV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001861; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridinesulfonamides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019118.txt b/BAFG/MSBNK-BAFG-CSL23111019118.txt index 426b25ac359..45ecc6c9cc2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019118.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019118.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C(=O)C1=C(N=CC=C1)S(=O)(=O)NC(=O)NC2=NC(=CC(=N2)OC)OC CH$IUPAC: InChI=1S/C15H18N6O6S/c1-21(2)13(22)9-6-5-7-16-12(9)28(24,25)20-15(23)19-14-17-10(26-3)8-11(18-14)27-4/h5-8H,1-4H3,(H2,17,18,19,20,23) CH$LINK: CAS 111991-09-4 CH$LINK: INCHIKEY RTCOGUMHFFWOJV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001861; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridinesulfonamides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019119.txt b/BAFG/MSBNK-BAFG-CSL23111019119.txt index 86490c4787a..f3465543c09 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019119.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019119.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C(=O)C1=C(N=CC=C1)S(=O)(=O)NC(=O)NC2=NC(=CC(=N2)OC)OC CH$IUPAC: InChI=1S/C15H18N6O6S/c1-21(2)13(22)9-6-5-7-16-12(9)28(24,25)20-15(23)19-14-17-10(26-3)8-11(18-14)27-4/h5-8H,1-4H3,(H2,17,18,19,20,23) CH$LINK: CAS 111991-09-4 CH$LINK: INCHIKEY RTCOGUMHFFWOJV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001861; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridinesulfonamides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019120.txt b/BAFG/MSBNK-BAFG-CSL23111019120.txt index 5daa5371ca2..f2d2f3c8d28 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019120.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019120.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C(=O)C1=C(N=CC=C1)S(=O)(=O)NC(=O)NC2=NC(=CC(=N2)OC)OC CH$IUPAC: InChI=1S/C15H18N6O6S/c1-21(2)13(22)9-6-5-7-16-12(9)28(24,25)20-15(23)19-14-17-10(26-3)8-11(18-14)27-4/h5-8H,1-4H3,(H2,17,18,19,20,23) CH$LINK: CAS 111991-09-4 CH$LINK: INCHIKEY RTCOGUMHFFWOJV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001861; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridinesulfonamides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019121.txt b/BAFG/MSBNK-BAFG-CSL23111019121.txt index d506db0fe55..37d17a96e09 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019121.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019121.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C(=O)C1=C(N=CC=C1)S(=O)(=O)NC(=O)NC2=NC(=CC(=N2)OC)OC CH$IUPAC: InChI=1S/C15H18N6O6S/c1-21(2)13(22)9-6-5-7-16-12(9)28(24,25)20-15(23)19-14-17-10(26-3)8-11(18-14)27-4/h5-8H,1-4H3,(H2,17,18,19,20,23) CH$LINK: CAS 111991-09-4 CH$LINK: INCHIKEY RTCOGUMHFFWOJV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001861; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridinesulfonamides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019122.txt b/BAFG/MSBNK-BAFG-CSL23111019122.txt index 2e9d69e9f52..446970cfa01 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019122.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019122.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C(=O)C1=C(N=CC=C1)S(=O)(=O)NC(=O)NC2=NC(=CC(=N2)OC)OC CH$IUPAC: InChI=1S/C15H18N6O6S/c1-21(2)13(22)9-6-5-7-16-12(9)28(24,25)20-15(23)19-14-17-10(26-3)8-11(18-14)27-4/h5-8H,1-4H3,(H2,17,18,19,20,23) CH$LINK: CAS 111991-09-4 CH$LINK: INCHIKEY RTCOGUMHFFWOJV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001861; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridinesulfonamides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019123.txt b/BAFG/MSBNK-BAFG-CSL23111019123.txt index f9ee2c1cbf8..0db385f6564 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019123.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019123.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C(=O)C1=C(N=CC=C1)S(=O)(=O)NC(=O)NC2=NC(=CC(=N2)OC)OC CH$IUPAC: InChI=1S/C15H18N6O6S/c1-21(2)13(22)9-6-5-7-16-12(9)28(24,25)20-15(23)19-14-17-10(26-3)8-11(18-14)27-4/h5-8H,1-4H3,(H2,17,18,19,20,23) CH$LINK: CAS 111991-09-4 CH$LINK: INCHIKEY RTCOGUMHFFWOJV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001861; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridinesulfonamides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019124.txt b/BAFG/MSBNK-BAFG-CSL23111019124.txt index 27c292a61be..edf9621f9f4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019124.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019124.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C(=O)C1=C(N=CC=C1)S(=O)(=O)NC(=O)NC2=NC(=CC(=N2)OC)OC CH$IUPAC: InChI=1S/C15H18N6O6S/c1-21(2)13(22)9-6-5-7-16-12(9)28(24,25)20-15(23)19-14-17-10(26-3)8-11(18-14)27-4/h5-8H,1-4H3,(H2,17,18,19,20,23) CH$LINK: CAS 111991-09-4 CH$LINK: INCHIKEY RTCOGUMHFFWOJV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001861; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridinesulfonamides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019125.txt b/BAFG/MSBNK-BAFG-CSL23111019125.txt index 1a3ad59e9a2..ff5d8eff22c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019125.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019125.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C(=O)C1=C(N=CC=C1)S(=O)(=O)NC(=O)NC2=NC(=CC(=N2)OC)OC CH$IUPAC: InChI=1S/C15H18N6O6S/c1-21(2)13(22)9-6-5-7-16-12(9)28(24,25)20-15(23)19-14-17-10(26-3)8-11(18-14)27-4/h5-8H,1-4H3,(H2,17,18,19,20,23) CH$LINK: CAS 111991-09-4 CH$LINK: INCHIKEY RTCOGUMHFFWOJV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001861; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridinesulfonamides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019126.txt b/BAFG/MSBNK-BAFG-CSL23111019126.txt index c57bfff50f3..a18fd1cf422 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019126.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019126.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C(=O)C1=C(N=CC=C1)S(=O)(=O)NC(=O)NC2=NC(=CC(=N2)OC)OC CH$IUPAC: InChI=1S/C15H18N6O6S/c1-21(2)13(22)9-6-5-7-16-12(9)28(24,25)20-15(23)19-14-17-10(26-3)8-11(18-14)27-4/h5-8H,1-4H3,(H2,17,18,19,20,23) CH$LINK: CAS 111991-09-4 CH$LINK: INCHIKEY RTCOGUMHFFWOJV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001861; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridinesulfonamides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019127.txt b/BAFG/MSBNK-BAFG-CSL23111019127.txt index ed52bef9eeb..ea5379cf9b5 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019127.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019127.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C(=O)C1=C(N=CC=C1)S(=O)(=O)NC(=O)NC2=NC(=CC(=N2)OC)OC CH$IUPAC: InChI=1S/C15H18N6O6S/c1-21(2)13(22)9-6-5-7-16-12(9)28(24,25)20-15(23)19-14-17-10(26-3)8-11(18-14)27-4/h5-8H,1-4H3,(H2,17,18,19,20,23) CH$LINK: CAS 111991-09-4 CH$LINK: INCHIKEY RTCOGUMHFFWOJV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001861; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridinesulfonamides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019128.txt b/BAFG/MSBNK-BAFG-CSL23111019128.txt index 0772727eba0..c4f59830970 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019128.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019128.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C(=O)C1=C(N=CC=C1)S(=O)(=O)NC(=O)NC2=NC(=CC(=N2)OC)OC CH$IUPAC: InChI=1S/C15H18N6O6S/c1-21(2)13(22)9-6-5-7-16-12(9)28(24,25)20-15(23)19-14-17-10(26-3)8-11(18-14)27-4/h5-8H,1-4H3,(H2,17,18,19,20,23) CH$LINK: CAS 111991-09-4 CH$LINK: INCHIKEY RTCOGUMHFFWOJV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001861; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridinesulfonamides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019129.txt b/BAFG/MSBNK-BAFG-CSL23111019129.txt index 6ba7e429b81..dd162d38a62 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019129.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019129.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=CC=CC=C2CCC(F)(F)F CH$IUPAC: InChI=1S/C15H16F3N5O4S/c1-9-19-12(22-14(20-9)27-2)21-13(24)23-28(25,26)11-6-4-3-5-10(11)7-8-15(16,17)18/h3-6H,7-8H2,1-2H3,(H2,19,20,21,22,23,24) CH$LINK: CAS 94125-34-5 CH$LINK: INCHIKEY LTUNNEGNEKBSEH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019130.txt b/BAFG/MSBNK-BAFG-CSL23111019130.txt index 5f44d6bb600..c3de00c85ec 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019130.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019130.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=CC=CC=C2CCC(F)(F)F CH$IUPAC: InChI=1S/C15H16F3N5O4S/c1-9-19-12(22-14(20-9)27-2)21-13(24)23-28(25,26)11-6-4-3-5-10(11)7-8-15(16,17)18/h3-6H,7-8H2,1-2H3,(H2,19,20,21,22,23,24) CH$LINK: CAS 94125-34-5 CH$LINK: INCHIKEY LTUNNEGNEKBSEH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019131.txt b/BAFG/MSBNK-BAFG-CSL23111019131.txt index a60c49c0b79..bf4288177bb 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019131.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019131.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=CC=CC=C2CCC(F)(F)F CH$IUPAC: InChI=1S/C15H16F3N5O4S/c1-9-19-12(22-14(20-9)27-2)21-13(24)23-28(25,26)11-6-4-3-5-10(11)7-8-15(16,17)18/h3-6H,7-8H2,1-2H3,(H2,19,20,21,22,23,24) CH$LINK: CAS 94125-34-5 CH$LINK: INCHIKEY LTUNNEGNEKBSEH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019132.txt b/BAFG/MSBNK-BAFG-CSL23111019132.txt index 89a7b3acc9b..382c6fc40b5 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019132.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019132.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=CC=CC=C2CCC(F)(F)F CH$IUPAC: InChI=1S/C15H16F3N5O4S/c1-9-19-12(22-14(20-9)27-2)21-13(24)23-28(25,26)11-6-4-3-5-10(11)7-8-15(16,17)18/h3-6H,7-8H2,1-2H3,(H2,19,20,21,22,23,24) CH$LINK: CAS 94125-34-5 CH$LINK: INCHIKEY LTUNNEGNEKBSEH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019133.txt b/BAFG/MSBNK-BAFG-CSL23111019133.txt index 4908ab30c55..7c109026783 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019133.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019133.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=CC=CC=C2CCC(F)(F)F CH$IUPAC: InChI=1S/C15H16F3N5O4S/c1-9-19-12(22-14(20-9)27-2)21-13(24)23-28(25,26)11-6-4-3-5-10(11)7-8-15(16,17)18/h3-6H,7-8H2,1-2H3,(H2,19,20,21,22,23,24) CH$LINK: CAS 94125-34-5 CH$LINK: INCHIKEY LTUNNEGNEKBSEH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019134.txt b/BAFG/MSBNK-BAFG-CSL23111019134.txt index 2346e2a3b21..8389b33568f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019134.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019134.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=CC=CC=C2CCC(F)(F)F CH$IUPAC: InChI=1S/C15H16F3N5O4S/c1-9-19-12(22-14(20-9)27-2)21-13(24)23-28(25,26)11-6-4-3-5-10(11)7-8-15(16,17)18/h3-6H,7-8H2,1-2H3,(H2,19,20,21,22,23,24) CH$LINK: CAS 94125-34-5 CH$LINK: INCHIKEY LTUNNEGNEKBSEH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019135.txt b/BAFG/MSBNK-BAFG-CSL23111019135.txt index 24eaed45772..31c0693285b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019135.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019135.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=CC=CC=C2CCC(F)(F)F CH$IUPAC: InChI=1S/C15H16F3N5O4S/c1-9-19-12(22-14(20-9)27-2)21-13(24)23-28(25,26)11-6-4-3-5-10(11)7-8-15(16,17)18/h3-6H,7-8H2,1-2H3,(H2,19,20,21,22,23,24) CH$LINK: CAS 94125-34-5 CH$LINK: INCHIKEY LTUNNEGNEKBSEH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019136.txt b/BAFG/MSBNK-BAFG-CSL23111019136.txt index a4f98024fb3..60a71e0cbbb 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019136.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019136.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=CC=CC=C2CCC(F)(F)F CH$IUPAC: InChI=1S/C15H16F3N5O4S/c1-9-19-12(22-14(20-9)27-2)21-13(24)23-28(25,26)11-6-4-3-5-10(11)7-8-15(16,17)18/h3-6H,7-8H2,1-2H3,(H2,19,20,21,22,23,24) CH$LINK: CAS 94125-34-5 CH$LINK: INCHIKEY LTUNNEGNEKBSEH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019137.txt b/BAFG/MSBNK-BAFG-CSL23111019137.txt index d5668806ac0..a79196807ed 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019137.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019137.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=CC=CC=C2CCC(F)(F)F CH$IUPAC: InChI=1S/C15H16F3N5O4S/c1-9-19-12(22-14(20-9)27-2)21-13(24)23-28(25,26)11-6-4-3-5-10(11)7-8-15(16,17)18/h3-6H,7-8H2,1-2H3,(H2,19,20,21,22,23,24) CH$LINK: CAS 94125-34-5 CH$LINK: INCHIKEY LTUNNEGNEKBSEH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019138.txt b/BAFG/MSBNK-BAFG-CSL23111019138.txt index 57e0f1736de..da9c11a0665 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019138.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019138.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=CC=CC=C2CCC(F)(F)F CH$IUPAC: InChI=1S/C15H16F3N5O4S/c1-9-19-12(22-14(20-9)27-2)21-13(24)23-28(25,26)11-6-4-3-5-10(11)7-8-15(16,17)18/h3-6H,7-8H2,1-2H3,(H2,19,20,21,22,23,24) CH$LINK: CAS 94125-34-5 CH$LINK: INCHIKEY LTUNNEGNEKBSEH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019139.txt b/BAFG/MSBNK-BAFG-CSL23111019139.txt index 6321a5d31b7..6553aaba204 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019139.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019139.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=CC=CC=C2CCC(F)(F)F CH$IUPAC: InChI=1S/C15H16F3N5O4S/c1-9-19-12(22-14(20-9)27-2)21-13(24)23-28(25,26)11-6-4-3-5-10(11)7-8-15(16,17)18/h3-6H,7-8H2,1-2H3,(H2,19,20,21,22,23,24) CH$LINK: CAS 94125-34-5 CH$LINK: INCHIKEY LTUNNEGNEKBSEH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019140.txt b/BAFG/MSBNK-BAFG-CSL23111019140.txt index 82e17729ea4..0ac7d0e2b46 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019140.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019140.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=CC=CC=C2CCC(F)(F)F CH$IUPAC: InChI=1S/C15H16F3N5O4S/c1-9-19-12(22-14(20-9)27-2)21-13(24)23-28(25,26)11-6-4-3-5-10(11)7-8-15(16,17)18/h3-6H,7-8H2,1-2H3,(H2,19,20,21,22,23,24) CH$LINK: CAS 94125-34-5 CH$LINK: INCHIKEY LTUNNEGNEKBSEH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019141.txt b/BAFG/MSBNK-BAFG-CSL23111019141.txt index 7f7dd8340b9..67981fe857e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019141.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019141.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=CC=CC=C2CCC(F)(F)F CH$IUPAC: InChI=1S/C15H16F3N5O4S/c1-9-19-12(22-14(20-9)27-2)21-13(24)23-28(25,26)11-6-4-3-5-10(11)7-8-15(16,17)18/h3-6H,7-8H2,1-2H3,(H2,19,20,21,22,23,24) CH$LINK: CAS 94125-34-5 CH$LINK: INCHIKEY LTUNNEGNEKBSEH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019142.txt b/BAFG/MSBNK-BAFG-CSL23111019142.txt index 655e34bc8dd..f51e4c0ffed 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019142.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019142.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=CC=CC=C2CCC(F)(F)F CH$IUPAC: InChI=1S/C15H16F3N5O4S/c1-9-19-12(22-14(20-9)27-2)21-13(24)23-28(25,26)11-6-4-3-5-10(11)7-8-15(16,17)18/h3-6H,7-8H2,1-2H3,(H2,19,20,21,22,23,24) CH$LINK: CAS 94125-34-5 CH$LINK: INCHIKEY LTUNNEGNEKBSEH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019143.txt b/BAFG/MSBNK-BAFG-CSL23111019143.txt index 7509bdd45ec..ac9e18edc33 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019143.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019143.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=CC=CC=C2CCC(F)(F)F CH$IUPAC: InChI=1S/C15H16F3N5O4S/c1-9-19-12(22-14(20-9)27-2)21-13(24)23-28(25,26)11-6-4-3-5-10(11)7-8-15(16,17)18/h3-6H,7-8H2,1-2H3,(H2,19,20,21,22,23,24) CH$LINK: CAS 94125-34-5 CH$LINK: INCHIKEY LTUNNEGNEKBSEH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019144.txt b/BAFG/MSBNK-BAFG-CSL23111019144.txt index 64a29931858..0248d94f520 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019144.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019144.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=CC=CC=C2CCC(F)(F)F CH$IUPAC: InChI=1S/C15H16F3N5O4S/c1-9-19-12(22-14(20-9)27-2)21-13(24)23-28(25,26)11-6-4-3-5-10(11)7-8-15(16,17)18/h3-6H,7-8H2,1-2H3,(H2,19,20,21,22,23,24) CH$LINK: CAS 94125-34-5 CH$LINK: INCHIKEY LTUNNEGNEKBSEH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019145.txt b/BAFG/MSBNK-BAFG-CSL23111019145.txt index aa2f4205443..40430b8eb8e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019145.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019145.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=CC(=NC2=NC(=NN12)NS(=O)(=O)C3=C(C=CN=C3OC)C(F)(F)F)OC CH$IUPAC: InChI=1S/C14H13F3N6O5S/c1-26-8-6-9(27-2)23-13(19-8)20-12(21-23)22-29(24,25)10-7(14(15,16)17)4-5-18-11(10)28-3/h4-6H,1-3H3,(H,21,22) CH$LINK: CAS 422556-08-9 CH$LINK: INCHIKEY GLBLPMUBLHYFCW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001861; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridinesulfonamides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019146.txt b/BAFG/MSBNK-BAFG-CSL23111019146.txt index ccb9f98b5eb..5353e27551a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019146.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019146.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=CC(=NC2=NC(=NN12)NS(=O)(=O)C3=C(C=CN=C3OC)C(F)(F)F)OC CH$IUPAC: InChI=1S/C14H13F3N6O5S/c1-26-8-6-9(27-2)23-13(19-8)20-12(21-23)22-29(24,25)10-7(14(15,16)17)4-5-18-11(10)28-3/h4-6H,1-3H3,(H,21,22) CH$LINK: CAS 422556-08-9 CH$LINK: INCHIKEY GLBLPMUBLHYFCW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001861; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridinesulfonamides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019147.txt b/BAFG/MSBNK-BAFG-CSL23111019147.txt index 98fb570ce11..1d3b2c5ef3b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019147.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019147.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=CC(=NC2=NC(=NN12)NS(=O)(=O)C3=C(C=CN=C3OC)C(F)(F)F)OC CH$IUPAC: InChI=1S/C14H13F3N6O5S/c1-26-8-6-9(27-2)23-13(19-8)20-12(21-23)22-29(24,25)10-7(14(15,16)17)4-5-18-11(10)28-3/h4-6H,1-3H3,(H,21,22) CH$LINK: CAS 422556-08-9 CH$LINK: INCHIKEY GLBLPMUBLHYFCW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001861; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridinesulfonamides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019148.txt b/BAFG/MSBNK-BAFG-CSL23111019148.txt index e6d63e54fd1..5bc1282d31b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019148.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019148.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=CC(=NC2=NC(=NN12)NS(=O)(=O)C3=C(C=CN=C3OC)C(F)(F)F)OC CH$IUPAC: InChI=1S/C14H13F3N6O5S/c1-26-8-6-9(27-2)23-13(19-8)20-12(21-23)22-29(24,25)10-7(14(15,16)17)4-5-18-11(10)28-3/h4-6H,1-3H3,(H,21,22) CH$LINK: CAS 422556-08-9 CH$LINK: INCHIKEY GLBLPMUBLHYFCW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001861; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridinesulfonamides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019149.txt b/BAFG/MSBNK-BAFG-CSL23111019149.txt index d00b3859865..72a6fffe1e6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019149.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019149.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=CC(=NC2=NC(=NN12)NS(=O)(=O)C3=C(C=CN=C3OC)C(F)(F)F)OC CH$IUPAC: InChI=1S/C14H13F3N6O5S/c1-26-8-6-9(27-2)23-13(19-8)20-12(21-23)22-29(24,25)10-7(14(15,16)17)4-5-18-11(10)28-3/h4-6H,1-3H3,(H,21,22) CH$LINK: CAS 422556-08-9 CH$LINK: INCHIKEY GLBLPMUBLHYFCW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001861; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridinesulfonamides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019150.txt b/BAFG/MSBNK-BAFG-CSL23111019150.txt index 7169dcfa11b..d4df05c1a6f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019150.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019150.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=CC(=NC2=NC(=NN12)NS(=O)(=O)C3=C(C=CN=C3OC)C(F)(F)F)OC CH$IUPAC: InChI=1S/C14H13F3N6O5S/c1-26-8-6-9(27-2)23-13(19-8)20-12(21-23)22-29(24,25)10-7(14(15,16)17)4-5-18-11(10)28-3/h4-6H,1-3H3,(H,21,22) CH$LINK: CAS 422556-08-9 CH$LINK: INCHIKEY GLBLPMUBLHYFCW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001861; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridinesulfonamides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019151.txt b/BAFG/MSBNK-BAFG-CSL23111019151.txt index 7d3eb9ef649..e6eca3cd5a8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019151.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019151.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=CC(=NC2=NC(=NN12)NS(=O)(=O)C3=C(C=CN=C3OC)C(F)(F)F)OC CH$IUPAC: InChI=1S/C14H13F3N6O5S/c1-26-8-6-9(27-2)23-13(19-8)20-12(21-23)22-29(24,25)10-7(14(15,16)17)4-5-18-11(10)28-3/h4-6H,1-3H3,(H,21,22) CH$LINK: CAS 422556-08-9 CH$LINK: INCHIKEY GLBLPMUBLHYFCW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001861; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridinesulfonamides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019152.txt b/BAFG/MSBNK-BAFG-CSL23111019152.txt index b902ca225e3..83ff7bab01d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019152.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019152.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=CC(=NC2=NC(=NN12)NS(=O)(=O)C3=C(C=CN=C3OC)C(F)(F)F)OC CH$IUPAC: InChI=1S/C14H13F3N6O5S/c1-26-8-6-9(27-2)23-13(19-8)20-12(21-23)22-29(24,25)10-7(14(15,16)17)4-5-18-11(10)28-3/h4-6H,1-3H3,(H,21,22) CH$LINK: CAS 422556-08-9 CH$LINK: INCHIKEY GLBLPMUBLHYFCW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001861; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridinesulfonamides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019153.txt b/BAFG/MSBNK-BAFG-CSL23111019153.txt index 4cfea75b682..816ec8f4a11 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019153.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019153.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=CC(=NC2=NC(=NN12)NS(=O)(=O)C3=C(C=CN=C3OC)C(F)(F)F)OC CH$IUPAC: InChI=1S/C14H13F3N6O5S/c1-26-8-6-9(27-2)23-13(19-8)20-12(21-23)22-29(24,25)10-7(14(15,16)17)4-5-18-11(10)28-3/h4-6H,1-3H3,(H,21,22) CH$LINK: CAS 422556-08-9 CH$LINK: INCHIKEY GLBLPMUBLHYFCW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001861; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridinesulfonamides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019154.txt b/BAFG/MSBNK-BAFG-CSL23111019154.txt index 54998546b93..014c1600b93 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019154.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019154.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=CC(=NC2=NC(=NN12)NS(=O)(=O)C3=C(C=CN=C3OC)C(F)(F)F)OC CH$IUPAC: InChI=1S/C14H13F3N6O5S/c1-26-8-6-9(27-2)23-13(19-8)20-12(21-23)22-29(24,25)10-7(14(15,16)17)4-5-18-11(10)28-3/h4-6H,1-3H3,(H,21,22) CH$LINK: CAS 422556-08-9 CH$LINK: INCHIKEY GLBLPMUBLHYFCW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001861; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridinesulfonamides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019155.txt b/BAFG/MSBNK-BAFG-CSL23111019155.txt index 11ff1c070da..868496973a4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019155.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019155.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=CC(=NC2=NC(=NN12)NS(=O)(=O)C3=C(C=CN=C3OC)C(F)(F)F)OC CH$IUPAC: InChI=1S/C14H13F3N6O5S/c1-26-8-6-9(27-2)23-13(19-8)20-12(21-23)22-29(24,25)10-7(14(15,16)17)4-5-18-11(10)28-3/h4-6H,1-3H3,(H,21,22) CH$LINK: CAS 422556-08-9 CH$LINK: INCHIKEY GLBLPMUBLHYFCW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001861; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridinesulfonamides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019156.txt b/BAFG/MSBNK-BAFG-CSL23111019156.txt index a043231195e..213f9046183 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019156.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019156.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=CC(=NC2=NC(=NN12)NS(=O)(=O)C3=C(C=CN=C3OC)C(F)(F)F)OC CH$IUPAC: InChI=1S/C14H13F3N6O5S/c1-26-8-6-9(27-2)23-13(19-8)20-12(21-23)22-29(24,25)10-7(14(15,16)17)4-5-18-11(10)28-3/h4-6H,1-3H3,(H,21,22) CH$LINK: CAS 422556-08-9 CH$LINK: INCHIKEY GLBLPMUBLHYFCW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001861; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridinesulfonamides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019157.txt b/BAFG/MSBNK-BAFG-CSL23111019157.txt index 8a49466b370..0a733f6d979 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019157.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019157.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=CC(=NC2=NC(=NN12)NS(=O)(=O)C3=C(C=CN=C3OC)C(F)(F)F)OC CH$IUPAC: InChI=1S/C14H13F3N6O5S/c1-26-8-6-9(27-2)23-13(19-8)20-12(21-23)22-29(24,25)10-7(14(15,16)17)4-5-18-11(10)28-3/h4-6H,1-3H3,(H,21,22) CH$LINK: CAS 422556-08-9 CH$LINK: INCHIKEY GLBLPMUBLHYFCW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001861; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridinesulfonamides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019158.txt b/BAFG/MSBNK-BAFG-CSL23111019158.txt index 5e220bb79e0..9027397aa84 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019158.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019158.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=CC(=NC2=NC(=NN12)NS(=O)(=O)C3=C(C=CN=C3OC)C(F)(F)F)OC CH$IUPAC: InChI=1S/C14H13F3N6O5S/c1-26-8-6-9(27-2)23-13(19-8)20-12(21-23)22-29(24,25)10-7(14(15,16)17)4-5-18-11(10)28-3/h4-6H,1-3H3,(H,21,22) CH$LINK: CAS 422556-08-9 CH$LINK: INCHIKEY GLBLPMUBLHYFCW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001861; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridinesulfonamides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019159.txt b/BAFG/MSBNK-BAFG-CSL23111019159.txt index 34bd3463490..97e2fc6a057 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019159.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019159.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=CC(=NC2=NC(=NN12)NS(=O)(=O)C3=C(C=CN=C3OC)C(F)(F)F)OC CH$IUPAC: InChI=1S/C14H13F3N6O5S/c1-26-8-6-9(27-2)23-13(19-8)20-12(21-23)22-29(24,25)10-7(14(15,16)17)4-5-18-11(10)28-3/h4-6H,1-3H3,(H,21,22) CH$LINK: CAS 422556-08-9 CH$LINK: INCHIKEY GLBLPMUBLHYFCW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001861; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridinesulfonamides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019160.txt b/BAFG/MSBNK-BAFG-CSL23111019160.txt index 756d78eab2f..ce6d58d14b7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019160.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019160.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=CC(=NC2=NC(=NN12)NS(=O)(=O)C3=C(C=CN=C3OC)C(F)(F)F)OC CH$IUPAC: InChI=1S/C14H13F3N6O5S/c1-26-8-6-9(27-2)23-13(19-8)20-12(21-23)22-29(24,25)10-7(14(15,16)17)4-5-18-11(10)28-3/h4-6H,1-3H3,(H,21,22) CH$LINK: CAS 422556-08-9 CH$LINK: INCHIKEY GLBLPMUBLHYFCW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001861; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridinesulfonamides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019161.txt b/BAFG/MSBNK-BAFG-CSL23111019161.txt index 0c756b64c80..813f1238946 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019161.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019161.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=NC(=NC(=N1)NC(=O)NS(=O)(=O)C2=CC=CC=C2C(F)(F)F)C(F)(F)F CH$IUPAC: InChI=1S/C13H9F6N5O4S/c1-28-11-21-8(13(17,18)19)20-9(23-11)22-10(25)24-29(26,27)7-5-3-2-4-6(7)12(14,15)16/h2-5H,1H3,(H2,20,21,22,23,24,25) CH$LINK: CAS 142469-14-5 CH$LINK: INCHIKEY KVEQCVKVIFQSGC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000490; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Sulfonylureas AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019162.txt b/BAFG/MSBNK-BAFG-CSL23111019162.txt index 782e0c6289e..14a5aea64bf 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019162.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019162.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=NC(=NC(=N1)NC(=O)NS(=O)(=O)C2=CC=CC=C2C(F)(F)F)C(F)(F)F CH$IUPAC: InChI=1S/C13H9F6N5O4S/c1-28-11-21-8(13(17,18)19)20-9(23-11)22-10(25)24-29(26,27)7-5-3-2-4-6(7)12(14,15)16/h2-5H,1H3,(H2,20,21,22,23,24,25) CH$LINK: CAS 142469-14-5 CH$LINK: INCHIKEY KVEQCVKVIFQSGC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000490; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Sulfonylureas AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019163.txt b/BAFG/MSBNK-BAFG-CSL23111019163.txt index 09a9061cd14..c69a86c3544 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019163.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019163.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=NC(=NC(=N1)NC(=O)NS(=O)(=O)C2=CC=CC=C2C(F)(F)F)C(F)(F)F CH$IUPAC: InChI=1S/C13H9F6N5O4S/c1-28-11-21-8(13(17,18)19)20-9(23-11)22-10(25)24-29(26,27)7-5-3-2-4-6(7)12(14,15)16/h2-5H,1H3,(H2,20,21,22,23,24,25) CH$LINK: CAS 142469-14-5 CH$LINK: INCHIKEY KVEQCVKVIFQSGC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000490; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Sulfonylureas AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019164.txt b/BAFG/MSBNK-BAFG-CSL23111019164.txt index 17ff605bcf7..9faa383f548 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019164.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019164.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=NC(=NC(=N1)NC(=O)NS(=O)(=O)C2=CC=CC=C2C(F)(F)F)C(F)(F)F CH$IUPAC: InChI=1S/C13H9F6N5O4S/c1-28-11-21-8(13(17,18)19)20-9(23-11)22-10(25)24-29(26,27)7-5-3-2-4-6(7)12(14,15)16/h2-5H,1H3,(H2,20,21,22,23,24,25) CH$LINK: CAS 142469-14-5 CH$LINK: INCHIKEY KVEQCVKVIFQSGC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000490; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Sulfonylureas AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019165.txt b/BAFG/MSBNK-BAFG-CSL23111019165.txt index b54471eba3d..c1eef01a0f8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019165.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019165.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=NC(=NC(=N1)NC(=O)NS(=O)(=O)C2=CC=CC=C2C(F)(F)F)C(F)(F)F CH$IUPAC: InChI=1S/C13H9F6N5O4S/c1-28-11-21-8(13(17,18)19)20-9(23-11)22-10(25)24-29(26,27)7-5-3-2-4-6(7)12(14,15)16/h2-5H,1H3,(H2,20,21,22,23,24,25) CH$LINK: CAS 142469-14-5 CH$LINK: INCHIKEY KVEQCVKVIFQSGC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000490; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Sulfonylureas AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019166.txt b/BAFG/MSBNK-BAFG-CSL23111019166.txt index 0c56ed23108..053cf3ddfdf 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019166.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019166.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=NC(=NC(=N1)NC(=O)NS(=O)(=O)C2=CC=CC=C2C(F)(F)F)C(F)(F)F CH$IUPAC: InChI=1S/C13H9F6N5O4S/c1-28-11-21-8(13(17,18)19)20-9(23-11)22-10(25)24-29(26,27)7-5-3-2-4-6(7)12(14,15)16/h2-5H,1H3,(H2,20,21,22,23,24,25) CH$LINK: CAS 142469-14-5 CH$LINK: INCHIKEY KVEQCVKVIFQSGC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000490; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Sulfonylureas AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019167.txt b/BAFG/MSBNK-BAFG-CSL23111019167.txt index acdc9cb213c..5a78f946c1b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019167.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019167.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=NC(=NC(=N1)NC(=O)NS(=O)(=O)C2=CC=CC=C2C(F)(F)F)C(F)(F)F CH$IUPAC: InChI=1S/C13H9F6N5O4S/c1-28-11-21-8(13(17,18)19)20-9(23-11)22-10(25)24-29(26,27)7-5-3-2-4-6(7)12(14,15)16/h2-5H,1H3,(H2,20,21,22,23,24,25) CH$LINK: CAS 142469-14-5 CH$LINK: INCHIKEY KVEQCVKVIFQSGC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000490; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Sulfonylureas AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019168.txt b/BAFG/MSBNK-BAFG-CSL23111019168.txt index cb2b945f8fa..e938573ada0 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019168.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019168.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=NC(=NC(=N1)NC(=O)NS(=O)(=O)C2=CC=CC=C2C(F)(F)F)C(F)(F)F CH$IUPAC: InChI=1S/C13H9F6N5O4S/c1-28-11-21-8(13(17,18)19)20-9(23-11)22-10(25)24-29(26,27)7-5-3-2-4-6(7)12(14,15)16/h2-5H,1H3,(H2,20,21,22,23,24,25) CH$LINK: CAS 142469-14-5 CH$LINK: INCHIKEY KVEQCVKVIFQSGC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000490; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Sulfonylureas AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019169.txt b/BAFG/MSBNK-BAFG-CSL23111019169.txt index 86e052b24b8..9adaa942cd9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019169.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019169.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=NC(=NC(=N1)NC(=O)NS(=O)(=O)C2=CC=CC=C2C(F)(F)F)C(F)(F)F CH$IUPAC: InChI=1S/C13H9F6N5O4S/c1-28-11-21-8(13(17,18)19)20-9(23-11)22-10(25)24-29(26,27)7-5-3-2-4-6(7)12(14,15)16/h2-5H,1H3,(H2,20,21,22,23,24,25) CH$LINK: CAS 142469-14-5 CH$LINK: INCHIKEY KVEQCVKVIFQSGC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000490; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Sulfonylureas AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019170.txt b/BAFG/MSBNK-BAFG-CSL23111019170.txt index 8771d8ceb07..8a75e69015c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019170.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019170.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=NC(=NC(=N1)NC(=O)NS(=O)(=O)C2=CC=CC=C2C(F)(F)F)C(F)(F)F CH$IUPAC: InChI=1S/C13H9F6N5O4S/c1-28-11-21-8(13(17,18)19)20-9(23-11)22-10(25)24-29(26,27)7-5-3-2-4-6(7)12(14,15)16/h2-5H,1H3,(H2,20,21,22,23,24,25) CH$LINK: CAS 142469-14-5 CH$LINK: INCHIKEY KVEQCVKVIFQSGC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000490; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Sulfonylureas AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019171.txt b/BAFG/MSBNK-BAFG-CSL23111019171.txt index 61ad6c6b1e4..fff7f08520a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019171.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019171.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=NC(=NC(=N1)NC(=O)NS(=O)(=O)C2=CC=CC=C2C(F)(F)F)C(F)(F)F CH$IUPAC: InChI=1S/C13H9F6N5O4S/c1-28-11-21-8(13(17,18)19)20-9(23-11)22-10(25)24-29(26,27)7-5-3-2-4-6(7)12(14,15)16/h2-5H,1H3,(H2,20,21,22,23,24,25) CH$LINK: CAS 142469-14-5 CH$LINK: INCHIKEY KVEQCVKVIFQSGC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000490; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Sulfonylureas AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019172.txt b/BAFG/MSBNK-BAFG-CSL23111019172.txt index 349c1cb9b42..c47a573126f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019172.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019172.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=NC(=NC(=N1)NC(=O)NS(=O)(=O)C2=CC=CC=C2C(F)(F)F)C(F)(F)F CH$IUPAC: InChI=1S/C13H9F6N5O4S/c1-28-11-21-8(13(17,18)19)20-9(23-11)22-10(25)24-29(26,27)7-5-3-2-4-6(7)12(14,15)16/h2-5H,1H3,(H2,20,21,22,23,24,25) CH$LINK: CAS 142469-14-5 CH$LINK: INCHIKEY KVEQCVKVIFQSGC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000490; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Sulfonylureas AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019173.txt b/BAFG/MSBNK-BAFG-CSL23111019173.txt index 082f773f8f2..d87925e5385 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019173.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019173.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=NC(=NC(=N1)NC(=O)NS(=O)(=O)C2=CC=CC=C2C(F)(F)F)C(F)(F)F CH$IUPAC: InChI=1S/C13H9F6N5O4S/c1-28-11-21-8(13(17,18)19)20-9(23-11)22-10(25)24-29(26,27)7-5-3-2-4-6(7)12(14,15)16/h2-5H,1H3,(H2,20,21,22,23,24,25) CH$LINK: CAS 142469-14-5 CH$LINK: INCHIKEY KVEQCVKVIFQSGC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000490; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Sulfonylureas AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019174.txt b/BAFG/MSBNK-BAFG-CSL23111019174.txt index 8c21e7f29ac..a6699e82250 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019174.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019174.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=NC(=NC(=N1)NC(=O)NS(=O)(=O)C2=CC=CC=C2C(F)(F)F)C(F)(F)F CH$IUPAC: InChI=1S/C13H9F6N5O4S/c1-28-11-21-8(13(17,18)19)20-9(23-11)22-10(25)24-29(26,27)7-5-3-2-4-6(7)12(14,15)16/h2-5H,1H3,(H2,20,21,22,23,24,25) CH$LINK: CAS 142469-14-5 CH$LINK: INCHIKEY KVEQCVKVIFQSGC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000490; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Sulfonylureas AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019175.txt b/BAFG/MSBNK-BAFG-CSL23111019175.txt index 89070467c0b..c01eb0e4d6c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019175.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019175.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=NC(=NC(=N1)NC(=O)NS(=O)(=O)C2=CC=CC=C2C(F)(F)F)C(F)(F)F CH$IUPAC: InChI=1S/C13H9F6N5O4S/c1-28-11-21-8(13(17,18)19)20-9(23-11)22-10(25)24-29(26,27)7-5-3-2-4-6(7)12(14,15)16/h2-5H,1H3,(H2,20,21,22,23,24,25) CH$LINK: CAS 142469-14-5 CH$LINK: INCHIKEY KVEQCVKVIFQSGC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000490; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Sulfonylureas AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019176.txt b/BAFG/MSBNK-BAFG-CSL23111019176.txt index e38e57619ea..7f8c20f194b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019176.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019176.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=NC(=NC(=N1)NC(=O)NS(=O)(=O)C2=CC=CC=C2C(F)(F)F)C(F)(F)F CH$IUPAC: InChI=1S/C13H9F6N5O4S/c1-28-11-21-8(13(17,18)19)20-9(23-11)22-10(25)24-29(26,27)7-5-3-2-4-6(7)12(14,15)16/h2-5H,1H3,(H2,20,21,22,23,24,25) CH$LINK: CAS 142469-14-5 CH$LINK: INCHIKEY KVEQCVKVIFQSGC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000490; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Sulfonylureas AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019177.txt b/BAFG/MSBNK-BAFG-CSL23111019177.txt index 773d098e6cf..f786b56057a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019177.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019177.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=CC(=NC(=N1)NC(=O)NS(=O)(=O)C2=C(C=CC=N2)C(F)(F)F)OC CH$IUPAC: InChI=1S/C13H12F3N5O5S/c1-25-8-6-9(26-2)19-11(18-8)20-12(22)21-27(23,24)10-7(13(14,15)16)4-3-5-17-10/h3-6H,1-2H3,(H2,18,19,20,21,22) CH$LINK: CAS 104040-78-0 CH$LINK: INCHIKEY HWATZEJQIXKWQS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001861; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridinesulfonamides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019178.txt b/BAFG/MSBNK-BAFG-CSL23111019178.txt index c4b9020572c..7f1e143c7d3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019178.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019178.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=CC(=NC(=N1)NC(=O)NS(=O)(=O)C2=C(C=CC=N2)C(F)(F)F)OC CH$IUPAC: InChI=1S/C13H12F3N5O5S/c1-25-8-6-9(26-2)19-11(18-8)20-12(22)21-27(23,24)10-7(13(14,15)16)4-3-5-17-10/h3-6H,1-2H3,(H2,18,19,20,21,22) CH$LINK: CAS 104040-78-0 CH$LINK: INCHIKEY HWATZEJQIXKWQS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001861; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridinesulfonamides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019179.txt b/BAFG/MSBNK-BAFG-CSL23111019179.txt index daf8856dcc0..a024760c043 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019179.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019179.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=CC(=NC(=N1)NC(=O)NS(=O)(=O)C2=C(C=CC=N2)C(F)(F)F)OC CH$IUPAC: InChI=1S/C13H12F3N5O5S/c1-25-8-6-9(26-2)19-11(18-8)20-12(22)21-27(23,24)10-7(13(14,15)16)4-3-5-17-10/h3-6H,1-2H3,(H2,18,19,20,21,22) CH$LINK: CAS 104040-78-0 CH$LINK: INCHIKEY HWATZEJQIXKWQS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001861; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridinesulfonamides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019180.txt b/BAFG/MSBNK-BAFG-CSL23111019180.txt index 6f7b5efeb4e..51c2e804e08 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019180.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019180.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=CC(=NC(=N1)NC(=O)NS(=O)(=O)C2=C(C=CC=N2)C(F)(F)F)OC CH$IUPAC: InChI=1S/C13H12F3N5O5S/c1-25-8-6-9(26-2)19-11(18-8)20-12(22)21-27(23,24)10-7(13(14,15)16)4-3-5-17-10/h3-6H,1-2H3,(H2,18,19,20,21,22) CH$LINK: CAS 104040-78-0 CH$LINK: INCHIKEY HWATZEJQIXKWQS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001861; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridinesulfonamides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019181.txt b/BAFG/MSBNK-BAFG-CSL23111019181.txt index 23b24cdc155..99e9075cc04 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019181.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019181.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=CC(=NC(=N1)NC(=O)NS(=O)(=O)C2=C(C=CC=N2)C(F)(F)F)OC CH$IUPAC: InChI=1S/C13H12F3N5O5S/c1-25-8-6-9(26-2)19-11(18-8)20-12(22)21-27(23,24)10-7(13(14,15)16)4-3-5-17-10/h3-6H,1-2H3,(H2,18,19,20,21,22) CH$LINK: CAS 104040-78-0 CH$LINK: INCHIKEY HWATZEJQIXKWQS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001861; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridinesulfonamides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019182.txt b/BAFG/MSBNK-BAFG-CSL23111019182.txt index 2f09ec05ac5..2ec7abdb4c9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019182.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019182.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=CC(=NC(=N1)NC(=O)NS(=O)(=O)C2=C(C=CC=N2)C(F)(F)F)OC CH$IUPAC: InChI=1S/C13H12F3N5O5S/c1-25-8-6-9(26-2)19-11(18-8)20-12(22)21-27(23,24)10-7(13(14,15)16)4-3-5-17-10/h3-6H,1-2H3,(H2,18,19,20,21,22) CH$LINK: CAS 104040-78-0 CH$LINK: INCHIKEY HWATZEJQIXKWQS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001861; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridinesulfonamides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019183.txt b/BAFG/MSBNK-BAFG-CSL23111019183.txt index 32a7939fbf0..fad3f823e53 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019183.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019183.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=CC(=NC(=N1)NC(=O)NS(=O)(=O)C2=C(C=CC=N2)C(F)(F)F)OC CH$IUPAC: InChI=1S/C13H12F3N5O5S/c1-25-8-6-9(26-2)19-11(18-8)20-12(22)21-27(23,24)10-7(13(14,15)16)4-3-5-17-10/h3-6H,1-2H3,(H2,18,19,20,21,22) CH$LINK: CAS 104040-78-0 CH$LINK: INCHIKEY HWATZEJQIXKWQS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001861; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridinesulfonamides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019184.txt b/BAFG/MSBNK-BAFG-CSL23111019184.txt index f0012e4fc8c..d6a26897e0d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019184.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019184.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=CC(=NC(=N1)NC(=O)NS(=O)(=O)C2=C(C=CC=N2)C(F)(F)F)OC CH$IUPAC: InChI=1S/C13H12F3N5O5S/c1-25-8-6-9(26-2)19-11(18-8)20-12(22)21-27(23,24)10-7(13(14,15)16)4-3-5-17-10/h3-6H,1-2H3,(H2,18,19,20,21,22) CH$LINK: CAS 104040-78-0 CH$LINK: INCHIKEY HWATZEJQIXKWQS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001861; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridinesulfonamides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019185.txt b/BAFG/MSBNK-BAFG-CSL23111019185.txt index a2ac208ada4..8f59226b651 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019185.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019185.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=CC(=NC(=N1)NC(=O)NS(=O)(=O)C2=C(C=CC=N2)C(F)(F)F)OC CH$IUPAC: InChI=1S/C13H12F3N5O5S/c1-25-8-6-9(26-2)19-11(18-8)20-12(22)21-27(23,24)10-7(13(14,15)16)4-3-5-17-10/h3-6H,1-2H3,(H2,18,19,20,21,22) CH$LINK: CAS 104040-78-0 CH$LINK: INCHIKEY HWATZEJQIXKWQS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001861; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridinesulfonamides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019186.txt b/BAFG/MSBNK-BAFG-CSL23111019186.txt index e10705be791..fecdf152981 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019186.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019186.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=CC(=NC(=N1)NC(=O)NS(=O)(=O)C2=C(C=CC=N2)C(F)(F)F)OC CH$IUPAC: InChI=1S/C13H12F3N5O5S/c1-25-8-6-9(26-2)19-11(18-8)20-12(22)21-27(23,24)10-7(13(14,15)16)4-3-5-17-10/h3-6H,1-2H3,(H2,18,19,20,21,22) CH$LINK: CAS 104040-78-0 CH$LINK: INCHIKEY HWATZEJQIXKWQS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001861; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridinesulfonamides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019187.txt b/BAFG/MSBNK-BAFG-CSL23111019187.txt index ff00759cc18..80704d6ede6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019187.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019187.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=CC(=NC(=N1)NC(=O)NS(=O)(=O)C2=C(C=CC=N2)C(F)(F)F)OC CH$IUPAC: InChI=1S/C13H12F3N5O5S/c1-25-8-6-9(26-2)19-11(18-8)20-12(22)21-27(23,24)10-7(13(14,15)16)4-3-5-17-10/h3-6H,1-2H3,(H2,18,19,20,21,22) CH$LINK: CAS 104040-78-0 CH$LINK: INCHIKEY HWATZEJQIXKWQS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001861; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridinesulfonamides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019188.txt b/BAFG/MSBNK-BAFG-CSL23111019188.txt index faa8d63ed9b..1efdfbc6279 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019188.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019188.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=CC(=NC(=N1)NC(=O)NS(=O)(=O)C2=C(C=CC=N2)C(F)(F)F)OC CH$IUPAC: InChI=1S/C13H12F3N5O5S/c1-25-8-6-9(26-2)19-11(18-8)20-12(22)21-27(23,24)10-7(13(14,15)16)4-3-5-17-10/h3-6H,1-2H3,(H2,18,19,20,21,22) CH$LINK: CAS 104040-78-0 CH$LINK: INCHIKEY HWATZEJQIXKWQS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001861; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridinesulfonamides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019189.txt b/BAFG/MSBNK-BAFG-CSL23111019189.txt index 1d9137e0455..d83d6026645 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019189.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019189.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=CC(=NC(=N1)NC(=O)NS(=O)(=O)C2=C(C=CC=N2)C(F)(F)F)OC CH$IUPAC: InChI=1S/C13H12F3N5O5S/c1-25-8-6-9(26-2)19-11(18-8)20-12(22)21-27(23,24)10-7(13(14,15)16)4-3-5-17-10/h3-6H,1-2H3,(H2,18,19,20,21,22) CH$LINK: CAS 104040-78-0 CH$LINK: INCHIKEY HWATZEJQIXKWQS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001861; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridinesulfonamides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019190.txt b/BAFG/MSBNK-BAFG-CSL23111019190.txt index 542ebdce7a2..69c94d1e97a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019190.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019190.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=CC(=NC(=N1)NC(=O)NS(=O)(=O)C2=C(C=CC=N2)C(F)(F)F)OC CH$IUPAC: InChI=1S/C13H12F3N5O5S/c1-25-8-6-9(26-2)19-11(18-8)20-12(22)21-27(23,24)10-7(13(14,15)16)4-3-5-17-10/h3-6H,1-2H3,(H2,18,19,20,21,22) CH$LINK: CAS 104040-78-0 CH$LINK: INCHIKEY HWATZEJQIXKWQS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001861; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridinesulfonamides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019191.txt b/BAFG/MSBNK-BAFG-CSL23111019191.txt index 5fb1292b060..10759f76000 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019191.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019191.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=CC(=NC(=N1)NC(=O)NS(=O)(=O)C2=C(C=CC=N2)C(F)(F)F)OC CH$IUPAC: InChI=1S/C13H12F3N5O5S/c1-25-8-6-9(26-2)19-11(18-8)20-12(22)21-27(23,24)10-7(13(14,15)16)4-3-5-17-10/h3-6H,1-2H3,(H2,18,19,20,21,22) CH$LINK: CAS 104040-78-0 CH$LINK: INCHIKEY HWATZEJQIXKWQS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001861; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridinesulfonamides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019192.txt b/BAFG/MSBNK-BAFG-CSL23111019192.txt index 97e765593d8..5b47582138d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019192.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019192.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=CC(=NC(=N1)NC(=O)NS(=O)(=O)C2=C(C=CC=N2)C(F)(F)F)OC CH$IUPAC: InChI=1S/C13H12F3N5O5S/c1-25-8-6-9(26-2)19-11(18-8)20-12(22)21-27(23,24)10-7(13(14,15)16)4-3-5-17-10/h3-6H,1-2H3,(H2,18,19,20,21,22) CH$LINK: CAS 104040-78-0 CH$LINK: INCHIKEY HWATZEJQIXKWQS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001861; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridinesulfonamides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019193.txt b/BAFG/MSBNK-BAFG-CSL23111019193.txt index d0a597936ab..15832de20b4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019193.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019193.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C=CC(=C1C2=NOCC2)S(=O)(=O)C)C(=O)C3=CNN(C3=O)C CH$IUPAC: InChI=1S/C16H17N3O5S/c1-9-10(15(20)11-8-17-19(2)16(11)21)4-5-13(25(3,22)23)14(9)12-6-7-24-18-12/h4-5,8,17H,6-7H2,1-3H3 CH$LINK: CAS 210631-68-8 CH$LINK: INCHIKEY BPPVUXSMLBXYGG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000321; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoyl derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019194.txt b/BAFG/MSBNK-BAFG-CSL23111019194.txt index acf07f410ce..11ad9541c0d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019194.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019194.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C=CC(=C1C2=NOCC2)S(=O)(=O)C)C(=O)C3=CNN(C3=O)C CH$IUPAC: InChI=1S/C16H17N3O5S/c1-9-10(15(20)11-8-17-19(2)16(11)21)4-5-13(25(3,22)23)14(9)12-6-7-24-18-12/h4-5,8,17H,6-7H2,1-3H3 CH$LINK: CAS 210631-68-8 CH$LINK: INCHIKEY BPPVUXSMLBXYGG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000321; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoyl derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019195.txt b/BAFG/MSBNK-BAFG-CSL23111019195.txt index 3bef0af8bd1..0ecd4b9bd3a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019195.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019195.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C=CC(=C1C2=NOCC2)S(=O)(=O)C)C(=O)C3=CNN(C3=O)C CH$IUPAC: InChI=1S/C16H17N3O5S/c1-9-10(15(20)11-8-17-19(2)16(11)21)4-5-13(25(3,22)23)14(9)12-6-7-24-18-12/h4-5,8,17H,6-7H2,1-3H3 CH$LINK: CAS 210631-68-8 CH$LINK: INCHIKEY BPPVUXSMLBXYGG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000321; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoyl derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019196.txt b/BAFG/MSBNK-BAFG-CSL23111019196.txt index e7557c54c00..78d779af20e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019196.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019196.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C=CC(=C1C2=NOCC2)S(=O)(=O)C)C(=O)C3=CNN(C3=O)C CH$IUPAC: InChI=1S/C16H17N3O5S/c1-9-10(15(20)11-8-17-19(2)16(11)21)4-5-13(25(3,22)23)14(9)12-6-7-24-18-12/h4-5,8,17H,6-7H2,1-3H3 CH$LINK: CAS 210631-68-8 CH$LINK: INCHIKEY BPPVUXSMLBXYGG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000321; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoyl derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019197.txt b/BAFG/MSBNK-BAFG-CSL23111019197.txt index 3c8d3bc7b17..e5e335c1478 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019197.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019197.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C=CC(=C1C2=NOCC2)S(=O)(=O)C)C(=O)C3=CNN(C3=O)C CH$IUPAC: InChI=1S/C16H17N3O5S/c1-9-10(15(20)11-8-17-19(2)16(11)21)4-5-13(25(3,22)23)14(9)12-6-7-24-18-12/h4-5,8,17H,6-7H2,1-3H3 CH$LINK: CAS 210631-68-8 CH$LINK: INCHIKEY BPPVUXSMLBXYGG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000321; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoyl derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019198.txt b/BAFG/MSBNK-BAFG-CSL23111019198.txt index 7622e6f7a0f..74453ac7bdf 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019198.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019198.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C=CC(=C1C2=NOCC2)S(=O)(=O)C)C(=O)C3=CNN(C3=O)C CH$IUPAC: InChI=1S/C16H17N3O5S/c1-9-10(15(20)11-8-17-19(2)16(11)21)4-5-13(25(3,22)23)14(9)12-6-7-24-18-12/h4-5,8,17H,6-7H2,1-3H3 CH$LINK: CAS 210631-68-8 CH$LINK: INCHIKEY BPPVUXSMLBXYGG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000321; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoyl derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019199.txt b/BAFG/MSBNK-BAFG-CSL23111019199.txt index a5d1077e870..2504106e99b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019199.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019199.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C=CC(=C1C2=NOCC2)S(=O)(=O)C)C(=O)C3=CNN(C3=O)C CH$IUPAC: InChI=1S/C16H17N3O5S/c1-9-10(15(20)11-8-17-19(2)16(11)21)4-5-13(25(3,22)23)14(9)12-6-7-24-18-12/h4-5,8,17H,6-7H2,1-3H3 CH$LINK: CAS 210631-68-8 CH$LINK: INCHIKEY BPPVUXSMLBXYGG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000321; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoyl derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019200.txt b/BAFG/MSBNK-BAFG-CSL23111019200.txt index 044aaf603f2..617641592a1 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019200.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019200.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C=CC(=C1C2=NOCC2)S(=O)(=O)C)C(=O)C3=CNN(C3=O)C CH$IUPAC: InChI=1S/C16H17N3O5S/c1-9-10(15(20)11-8-17-19(2)16(11)21)4-5-13(25(3,22)23)14(9)12-6-7-24-18-12/h4-5,8,17H,6-7H2,1-3H3 CH$LINK: CAS 210631-68-8 CH$LINK: INCHIKEY BPPVUXSMLBXYGG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000321; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoyl derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019201.txt b/BAFG/MSBNK-BAFG-CSL23111019201.txt index 693f1544873..3d8a8a77dd9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019201.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019201.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C=CC(=C1C2=NOCC2)S(=O)(=O)C)C(=O)C3=CNN(C3=O)C CH$IUPAC: InChI=1S/C16H17N3O5S/c1-9-10(15(20)11-8-17-19(2)16(11)21)4-5-13(25(3,22)23)14(9)12-6-7-24-18-12/h4-5,8,17H,6-7H2,1-3H3 CH$LINK: CAS 210631-68-8 CH$LINK: INCHIKEY BPPVUXSMLBXYGG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000321; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoyl derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019202.txt b/BAFG/MSBNK-BAFG-CSL23111019202.txt index f3d529f8c0c..548b154f60c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019202.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019202.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C=CC(=C1C2=NOCC2)S(=O)(=O)C)C(=O)C3=CNN(C3=O)C CH$IUPAC: InChI=1S/C16H17N3O5S/c1-9-10(15(20)11-8-17-19(2)16(11)21)4-5-13(25(3,22)23)14(9)12-6-7-24-18-12/h4-5,8,17H,6-7H2,1-3H3 CH$LINK: CAS 210631-68-8 CH$LINK: INCHIKEY BPPVUXSMLBXYGG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000321; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoyl derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019203.txt b/BAFG/MSBNK-BAFG-CSL23111019203.txt index 169549a3d6d..77ab07f5ab3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019203.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019203.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C=CC(=C1C2=NOCC2)S(=O)(=O)C)C(=O)C3=CNN(C3=O)C CH$IUPAC: InChI=1S/C16H17N3O5S/c1-9-10(15(20)11-8-17-19(2)16(11)21)4-5-13(25(3,22)23)14(9)12-6-7-24-18-12/h4-5,8,17H,6-7H2,1-3H3 CH$LINK: CAS 210631-68-8 CH$LINK: INCHIKEY BPPVUXSMLBXYGG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000321; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoyl derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019204.txt b/BAFG/MSBNK-BAFG-CSL23111019204.txt index e466d511691..1e11cbcdd55 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019204.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019204.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C=CC(=C1C2=NOCC2)S(=O)(=O)C)C(=O)C3=CNN(C3=O)C CH$IUPAC: InChI=1S/C16H17N3O5S/c1-9-10(15(20)11-8-17-19(2)16(11)21)4-5-13(25(3,22)23)14(9)12-6-7-24-18-12/h4-5,8,17H,6-7H2,1-3H3 CH$LINK: CAS 210631-68-8 CH$LINK: INCHIKEY BPPVUXSMLBXYGG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000321; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoyl derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019205.txt b/BAFG/MSBNK-BAFG-CSL23111019205.txt index cfdc881dd01..feb9ae523c6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019205.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019205.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C=CC(=C1C2=NOCC2)S(=O)(=O)C)C(=O)C3=CNN(C3=O)C CH$IUPAC: InChI=1S/C16H17N3O5S/c1-9-10(15(20)11-8-17-19(2)16(11)21)4-5-13(25(3,22)23)14(9)12-6-7-24-18-12/h4-5,8,17H,6-7H2,1-3H3 CH$LINK: CAS 210631-68-8 CH$LINK: INCHIKEY BPPVUXSMLBXYGG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000321; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoyl derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019206.txt b/BAFG/MSBNK-BAFG-CSL23111019206.txt index 27353b97072..8fa8649d379 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019206.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019206.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C=CC(=C1C2=NOCC2)S(=O)(=O)C)C(=O)C3=CNN(C3=O)C CH$IUPAC: InChI=1S/C16H17N3O5S/c1-9-10(15(20)11-8-17-19(2)16(11)21)4-5-13(25(3,22)23)14(9)12-6-7-24-18-12/h4-5,8,17H,6-7H2,1-3H3 CH$LINK: CAS 210631-68-8 CH$LINK: INCHIKEY BPPVUXSMLBXYGG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000321; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoyl derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019207.txt b/BAFG/MSBNK-BAFG-CSL23111019207.txt index 7ebd8931a84..1aaf03d893f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019207.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019207.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C=CC(=C1C2=NOCC2)S(=O)(=O)C)C(=O)C3=CNN(C3=O)C CH$IUPAC: InChI=1S/C16H17N3O5S/c1-9-10(15(20)11-8-17-19(2)16(11)21)4-5-13(25(3,22)23)14(9)12-6-7-24-18-12/h4-5,8,17H,6-7H2,1-3H3 CH$LINK: CAS 210631-68-8 CH$LINK: INCHIKEY BPPVUXSMLBXYGG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000321; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoyl derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019208.txt b/BAFG/MSBNK-BAFG-CSL23111019208.txt index eb58eac9cba..84d15142d25 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019208.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019208.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C=CC(=C1C2=NOCC2)S(=O)(=O)C)C(=O)C3=CNN(C3=O)C CH$IUPAC: InChI=1S/C16H17N3O5S/c1-9-10(15(20)11-8-17-19(2)16(11)21)4-5-13(25(3,22)23)14(9)12-6-7-24-18-12/h4-5,8,17H,6-7H2,1-3H3 CH$LINK: CAS 210631-68-8 CH$LINK: INCHIKEY BPPVUXSMLBXYGG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000321; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoyl derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019209.txt b/BAFG/MSBNK-BAFG-CSL23111019209.txt index dff84507524..504eef1bbef 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019209.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019209.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(=CC(=C1)C(=O)N(C(C)(C)C)NC(=O)C2=C(C(=CC=C2)OC)C)C CH$IUPAC: InChI=1S/C22H28N2O3/c1-14-11-15(2)13-17(12-14)21(26)24(22(4,5)6)23-20(25)18-9-8-10-19(27-7)16(18)3/h8-13H,1-7H3,(H,23,25) CH$LINK: CAS 161050-58-4 CH$LINK: INCHIKEY QCAWEPFNJXQPAN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019210.txt b/BAFG/MSBNK-BAFG-CSL23111019210.txt index 8af22a695cd..bf8cbf6d479 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019210.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019210.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(=CC(=C1)C(=O)N(C(C)(C)C)NC(=O)C2=C(C(=CC=C2)OC)C)C CH$IUPAC: InChI=1S/C22H28N2O3/c1-14-11-15(2)13-17(12-14)21(26)24(22(4,5)6)23-20(25)18-9-8-10-19(27-7)16(18)3/h8-13H,1-7H3,(H,23,25) CH$LINK: CAS 161050-58-4 CH$LINK: INCHIKEY QCAWEPFNJXQPAN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019211.txt b/BAFG/MSBNK-BAFG-CSL23111019211.txt index 7a30868d001..1594fbb99da 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019211.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019211.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(=CC(=C1)C(=O)N(C(C)(C)C)NC(=O)C2=C(C(=CC=C2)OC)C)C CH$IUPAC: InChI=1S/C22H28N2O3/c1-14-11-15(2)13-17(12-14)21(26)24(22(4,5)6)23-20(25)18-9-8-10-19(27-7)16(18)3/h8-13H,1-7H3,(H,23,25) CH$LINK: CAS 161050-58-4 CH$LINK: INCHIKEY QCAWEPFNJXQPAN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019212.txt b/BAFG/MSBNK-BAFG-CSL23111019212.txt index be02180e658..a0b2a1708e3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019212.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019212.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(=CC(=C1)C(=O)N(C(C)(C)C)NC(=O)C2=C(C(=CC=C2)OC)C)C CH$IUPAC: InChI=1S/C22H28N2O3/c1-14-11-15(2)13-17(12-14)21(26)24(22(4,5)6)23-20(25)18-9-8-10-19(27-7)16(18)3/h8-13H,1-7H3,(H,23,25) CH$LINK: CAS 161050-58-4 CH$LINK: INCHIKEY QCAWEPFNJXQPAN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019213.txt b/BAFG/MSBNK-BAFG-CSL23111019213.txt index 24e5076982d..95f8d8ebb57 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019213.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019213.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(=CC(=C1)C(=O)N(C(C)(C)C)NC(=O)C2=C(C(=CC=C2)OC)C)C CH$IUPAC: InChI=1S/C22H28N2O3/c1-14-11-15(2)13-17(12-14)21(26)24(22(4,5)6)23-20(25)18-9-8-10-19(27-7)16(18)3/h8-13H,1-7H3,(H,23,25) CH$LINK: CAS 161050-58-4 CH$LINK: INCHIKEY QCAWEPFNJXQPAN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019214.txt b/BAFG/MSBNK-BAFG-CSL23111019214.txt index 499e7d25bb9..9d3261f9873 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019214.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019214.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(=CC(=C1)C(=O)N(C(C)(C)C)NC(=O)C2=C(C(=CC=C2)OC)C)C CH$IUPAC: InChI=1S/C22H28N2O3/c1-14-11-15(2)13-17(12-14)21(26)24(22(4,5)6)23-20(25)18-9-8-10-19(27-7)16(18)3/h8-13H,1-7H3,(H,23,25) CH$LINK: CAS 161050-58-4 CH$LINK: INCHIKEY QCAWEPFNJXQPAN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019215.txt b/BAFG/MSBNK-BAFG-CSL23111019215.txt index 753b81b1c77..11b6bdbedb4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019215.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019215.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(=CC(=C1)C(=O)N(C(C)(C)C)NC(=O)C2=C(C(=CC=C2)OC)C)C CH$IUPAC: InChI=1S/C22H28N2O3/c1-14-11-15(2)13-17(12-14)21(26)24(22(4,5)6)23-20(25)18-9-8-10-19(27-7)16(18)3/h8-13H,1-7H3,(H,23,25) CH$LINK: CAS 161050-58-4 CH$LINK: INCHIKEY QCAWEPFNJXQPAN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019216.txt b/BAFG/MSBNK-BAFG-CSL23111019216.txt index 67c344b8b17..92716a0ae96 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019216.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019216.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(=CC(=C1)C(=O)N(C(C)(C)C)NC(=O)C2=C(C(=CC=C2)OC)C)C CH$IUPAC: InChI=1S/C22H28N2O3/c1-14-11-15(2)13-17(12-14)21(26)24(22(4,5)6)23-20(25)18-9-8-10-19(27-7)16(18)3/h8-13H,1-7H3,(H,23,25) CH$LINK: CAS 161050-58-4 CH$LINK: INCHIKEY QCAWEPFNJXQPAN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019217.txt b/BAFG/MSBNK-BAFG-CSL23111019217.txt index f6b79f1b6ab..47de6072704 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019217.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019217.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(=CC(=C1)C(=O)N(C(C)(C)C)NC(=O)C2=C(C(=CC=C2)OC)C)C CH$IUPAC: InChI=1S/C22H28N2O3/c1-14-11-15(2)13-17(12-14)21(26)24(22(4,5)6)23-20(25)18-9-8-10-19(27-7)16(18)3/h8-13H,1-7H3,(H,23,25) CH$LINK: CAS 161050-58-4 CH$LINK: INCHIKEY QCAWEPFNJXQPAN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019218.txt b/BAFG/MSBNK-BAFG-CSL23111019218.txt index e7304d088d2..6bf17f8fc99 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019218.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019218.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(=CC(=C1)C(=O)N(C(C)(C)C)NC(=O)C2=C(C(=CC=C2)OC)C)C CH$IUPAC: InChI=1S/C22H28N2O3/c1-14-11-15(2)13-17(12-14)21(26)24(22(4,5)6)23-20(25)18-9-8-10-19(27-7)16(18)3/h8-13H,1-7H3,(H,23,25) CH$LINK: CAS 161050-58-4 CH$LINK: INCHIKEY QCAWEPFNJXQPAN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019219.txt b/BAFG/MSBNK-BAFG-CSL23111019219.txt index 059a1f4eb12..d0c26aea853 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019219.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019219.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(=CC(=C1)C(=O)N(C(C)(C)C)NC(=O)C2=C(C(=CC=C2)OC)C)C CH$IUPAC: InChI=1S/C22H28N2O3/c1-14-11-15(2)13-17(12-14)21(26)24(22(4,5)6)23-20(25)18-9-8-10-19(27-7)16(18)3/h8-13H,1-7H3,(H,23,25) CH$LINK: CAS 161050-58-4 CH$LINK: INCHIKEY QCAWEPFNJXQPAN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019220.txt b/BAFG/MSBNK-BAFG-CSL23111019220.txt index cf74d9db2da..34d5825e2b5 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019220.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019220.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(=CC(=C1)C(=O)N(C(C)(C)C)NC(=O)C2=C(C(=CC=C2)OC)C)C CH$IUPAC: InChI=1S/C22H28N2O3/c1-14-11-15(2)13-17(12-14)21(26)24(22(4,5)6)23-20(25)18-9-8-10-19(27-7)16(18)3/h8-13H,1-7H3,(H,23,25) CH$LINK: CAS 161050-58-4 CH$LINK: INCHIKEY QCAWEPFNJXQPAN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019221.txt b/BAFG/MSBNK-BAFG-CSL23111019221.txt index 720d38da257..21467b4b378 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019221.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019221.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(=CC(=C1)C(=O)N(C(C)(C)C)NC(=O)C2=C(C(=CC=C2)OC)C)C CH$IUPAC: InChI=1S/C22H28N2O3/c1-14-11-15(2)13-17(12-14)21(26)24(22(4,5)6)23-20(25)18-9-8-10-19(27-7)16(18)3/h8-13H,1-7H3,(H,23,25) CH$LINK: CAS 161050-58-4 CH$LINK: INCHIKEY QCAWEPFNJXQPAN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019222.txt b/BAFG/MSBNK-BAFG-CSL23111019222.txt index a0f292e0ba9..53ba558325b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019222.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019222.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(=CC(=C1)C(=O)N(C(C)(C)C)NC(=O)C2=C(C(=CC=C2)OC)C)C CH$IUPAC: InChI=1S/C22H28N2O3/c1-14-11-15(2)13-17(12-14)21(26)24(22(4,5)6)23-20(25)18-9-8-10-19(27-7)16(18)3/h8-13H,1-7H3,(H,23,25) CH$LINK: CAS 161050-58-4 CH$LINK: INCHIKEY QCAWEPFNJXQPAN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019223.txt b/BAFG/MSBNK-BAFG-CSL23111019223.txt index 40999d32096..0c2a4f96288 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019223.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019223.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(=CC(=C1)C(=O)N(C(C)(C)C)NC(=O)C2=C(C(=CC=C2)OC)C)C CH$IUPAC: InChI=1S/C22H28N2O3/c1-14-11-15(2)13-17(12-14)21(26)24(22(4,5)6)23-20(25)18-9-8-10-19(27-7)16(18)3/h8-13H,1-7H3,(H,23,25) CH$LINK: CAS 161050-58-4 CH$LINK: INCHIKEY QCAWEPFNJXQPAN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019224.txt b/BAFG/MSBNK-BAFG-CSL23111019224.txt index e1489ee81f0..fe87d5c6d67 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019224.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019224.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(=CC(=C1)C(=O)N(C(C)(C)C)NC(=O)C2=C(C(=CC=C2)OC)C)C CH$IUPAC: InChI=1S/C22H28N2O3/c1-14-11-15(2)13-17(12-14)21(26)24(22(4,5)6)23-20(25)18-9-8-10-19(27-7)16(18)3/h8-13H,1-7H3,(H,23,25) CH$LINK: CAS 161050-58-4 CH$LINK: INCHIKEY QCAWEPFNJXQPAN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019225.txt b/BAFG/MSBNK-BAFG-CSL23111019225.txt index e7e187e86dc..52136be599a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019225.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019225.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=CC=C1N)S(=O)(=O)N CH$IUPAC: InChI=1S/C6H8N2O2S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H2,8,9,10) CH$LINK: CAS 63-74-1 CH$LINK: INCHIKEY FDDDEECHVMSUSB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019226.txt b/BAFG/MSBNK-BAFG-CSL23111019226.txt index 27cfcd880a2..074de88ce59 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019226.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019226.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=CC=C1N)S(=O)(=O)N CH$IUPAC: InChI=1S/C6H8N2O2S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H2,8,9,10) CH$LINK: CAS 63-74-1 CH$LINK: INCHIKEY FDDDEECHVMSUSB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019227.txt b/BAFG/MSBNK-BAFG-CSL23111019227.txt index 6622b649698..5b39514f553 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019227.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019227.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=CC=C1N)S(=O)(=O)N CH$IUPAC: InChI=1S/C6H8N2O2S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H2,8,9,10) CH$LINK: CAS 63-74-1 CH$LINK: INCHIKEY FDDDEECHVMSUSB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019228.txt b/BAFG/MSBNK-BAFG-CSL23111019228.txt index a316d3e9700..e23e299d465 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019228.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019228.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=CC=C1N)S(=O)(=O)N CH$IUPAC: InChI=1S/C6H8N2O2S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H2,8,9,10) CH$LINK: CAS 63-74-1 CH$LINK: INCHIKEY FDDDEECHVMSUSB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019229.txt b/BAFG/MSBNK-BAFG-CSL23111019229.txt index e9f3e41630a..263627f2dbe 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019229.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019229.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=CC=C1N)S(=O)(=O)N CH$IUPAC: InChI=1S/C6H8N2O2S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H2,8,9,10) CH$LINK: CAS 63-74-1 CH$LINK: INCHIKEY FDDDEECHVMSUSB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019230.txt b/BAFG/MSBNK-BAFG-CSL23111019230.txt index 255ebf0cd69..6dd1a94a3c1 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019230.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019230.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=CC=C1N)S(=O)(=O)N CH$IUPAC: InChI=1S/C6H8N2O2S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H2,8,9,10) CH$LINK: CAS 63-74-1 CH$LINK: INCHIKEY FDDDEECHVMSUSB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019231.txt b/BAFG/MSBNK-BAFG-CSL23111019231.txt index 5716a2ffe83..191de726185 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019231.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019231.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=CC=C1N)S(=O)(=O)N CH$IUPAC: InChI=1S/C6H8N2O2S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H2,8,9,10) CH$LINK: CAS 63-74-1 CH$LINK: INCHIKEY FDDDEECHVMSUSB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019232.txt b/BAFG/MSBNK-BAFG-CSL23111019232.txt index 9a091cdb6ed..b8c89e8cde4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019232.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019232.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=CC=C1N)S(=O)(=O)N CH$IUPAC: InChI=1S/C6H8N2O2S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H2,8,9,10) CH$LINK: CAS 63-74-1 CH$LINK: INCHIKEY FDDDEECHVMSUSB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019233.txt b/BAFG/MSBNK-BAFG-CSL23111019233.txt index f9497026f36..a35a3b441c1 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019233.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019233.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=CC=C1N)S(=O)(=O)N CH$IUPAC: InChI=1S/C6H8N2O2S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H2,8,9,10) CH$LINK: CAS 63-74-1 CH$LINK: INCHIKEY FDDDEECHVMSUSB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019234.txt b/BAFG/MSBNK-BAFG-CSL23111019234.txt index 07380fab3ce..502032f780c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019234.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019234.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=CC=C1N)S(=O)(=O)N CH$IUPAC: InChI=1S/C6H8N2O2S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H2,8,9,10) CH$LINK: CAS 63-74-1 CH$LINK: INCHIKEY FDDDEECHVMSUSB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019235.txt b/BAFG/MSBNK-BAFG-CSL23111019235.txt index f6da72c2913..e4163517519 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019235.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019235.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=CC=C1N)S(=O)(=O)N CH$IUPAC: InChI=1S/C6H8N2O2S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H2,8,9,10) CH$LINK: CAS 63-74-1 CH$LINK: INCHIKEY FDDDEECHVMSUSB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019236.txt b/BAFG/MSBNK-BAFG-CSL23111019236.txt index e8e493b8162..0c5b1cf0456 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019236.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019236.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=CC=C1N)S(=O)(=O)N CH$IUPAC: InChI=1S/C6H8N2O2S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H2,8,9,10) CH$LINK: CAS 63-74-1 CH$LINK: INCHIKEY FDDDEECHVMSUSB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019237.txt b/BAFG/MSBNK-BAFG-CSL23111019237.txt index eb1113840d5..aec4b20000c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019237.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019237.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=CC=C1N)S(=O)(=O)N CH$IUPAC: InChI=1S/C6H8N2O2S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H2,8,9,10) CH$LINK: CAS 63-74-1 CH$LINK: INCHIKEY FDDDEECHVMSUSB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019238.txt b/BAFG/MSBNK-BAFG-CSL23111019238.txt index 1c1b182b543..394ca65c6f3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019238.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019238.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=CC=C1N)S(=O)(=O)N CH$IUPAC: InChI=1S/C6H8N2O2S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H2,8,9,10) CH$LINK: CAS 63-74-1 CH$LINK: INCHIKEY FDDDEECHVMSUSB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019239.txt b/BAFG/MSBNK-BAFG-CSL23111019239.txt index 961afa16cbc..f72ecebb2e6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019239.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019239.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=CC=C1N)S(=O)(=O)N CH$IUPAC: InChI=1S/C6H8N2O2S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H2,8,9,10) CH$LINK: CAS 63-74-1 CH$LINK: INCHIKEY FDDDEECHVMSUSB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019240.txt b/BAFG/MSBNK-BAFG-CSL23111019240.txt index 567c2c3547e..821e5c226ca 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019240.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019240.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=CC=C1N)S(=O)(=O)N CH$IUPAC: InChI=1S/C6H8N2O2S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H2,8,9,10) CH$LINK: CAS 63-74-1 CH$LINK: INCHIKEY FDDDEECHVMSUSB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019241.txt b/BAFG/MSBNK-BAFG-CSL23111019241.txt index 8d0466901e3..51148cb126c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019241.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019241.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C(=O)C1=C(C=C(C=C1)NC=O)S(=O)(=O)NC(=O)NC2=NC(=CC(=N2)OC)OC CH$IUPAC: InChI=1S/C17H20N6O7S/c1-23(2)15(25)11-6-5-10(18-9-24)7-12(11)31(27,28)22-17(26)21-16-19-13(29-3)8-14(20-16)30-4/h5-9H,1-4H3,(H,18,24)(H2,19,20,21,22,26) CH$LINK: CAS 173159-57-4 CH$LINK: INCHIKEY PXDNXJSDGQBLKS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000490; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Sulfonylureas AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019242.txt b/BAFG/MSBNK-BAFG-CSL23111019242.txt index fc9839873c8..81ba3274ec8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019242.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019242.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C(=O)C1=C(C=C(C=C1)NC=O)S(=O)(=O)NC(=O)NC2=NC(=CC(=N2)OC)OC CH$IUPAC: InChI=1S/C17H20N6O7S/c1-23(2)15(25)11-6-5-10(18-9-24)7-12(11)31(27,28)22-17(26)21-16-19-13(29-3)8-14(20-16)30-4/h5-9H,1-4H3,(H,18,24)(H2,19,20,21,22,26) CH$LINK: CAS 173159-57-4 CH$LINK: INCHIKEY PXDNXJSDGQBLKS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000490; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Sulfonylureas AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019243.txt b/BAFG/MSBNK-BAFG-CSL23111019243.txt index f11062730f3..77a9dacd0ce 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019243.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019243.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C(=O)C1=C(C=C(C=C1)NC=O)S(=O)(=O)NC(=O)NC2=NC(=CC(=N2)OC)OC CH$IUPAC: InChI=1S/C17H20N6O7S/c1-23(2)15(25)11-6-5-10(18-9-24)7-12(11)31(27,28)22-17(26)21-16-19-13(29-3)8-14(20-16)30-4/h5-9H,1-4H3,(H,18,24)(H2,19,20,21,22,26) CH$LINK: CAS 173159-57-4 CH$LINK: INCHIKEY PXDNXJSDGQBLKS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000490; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Sulfonylureas AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019244.txt b/BAFG/MSBNK-BAFG-CSL23111019244.txt index f17876df81d..65043c93658 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019244.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019244.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C(=O)C1=C(C=C(C=C1)NC=O)S(=O)(=O)NC(=O)NC2=NC(=CC(=N2)OC)OC CH$IUPAC: InChI=1S/C17H20N6O7S/c1-23(2)15(25)11-6-5-10(18-9-24)7-12(11)31(27,28)22-17(26)21-16-19-13(29-3)8-14(20-16)30-4/h5-9H,1-4H3,(H,18,24)(H2,19,20,21,22,26) CH$LINK: CAS 173159-57-4 CH$LINK: INCHIKEY PXDNXJSDGQBLKS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000490; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Sulfonylureas AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019245.txt b/BAFG/MSBNK-BAFG-CSL23111019245.txt index 138c4a2be8b..c43d577163c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019245.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019245.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C(=O)C1=C(C=C(C=C1)NC=O)S(=O)(=O)NC(=O)NC2=NC(=CC(=N2)OC)OC CH$IUPAC: InChI=1S/C17H20N6O7S/c1-23(2)15(25)11-6-5-10(18-9-24)7-12(11)31(27,28)22-17(26)21-16-19-13(29-3)8-14(20-16)30-4/h5-9H,1-4H3,(H,18,24)(H2,19,20,21,22,26) CH$LINK: CAS 173159-57-4 CH$LINK: INCHIKEY PXDNXJSDGQBLKS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000490; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Sulfonylureas AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019246.txt b/BAFG/MSBNK-BAFG-CSL23111019246.txt index 4ae91afdd11..262271621a1 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019246.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019246.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C(=O)C1=C(C=C(C=C1)NC=O)S(=O)(=O)NC(=O)NC2=NC(=CC(=N2)OC)OC CH$IUPAC: InChI=1S/C17H20N6O7S/c1-23(2)15(25)11-6-5-10(18-9-24)7-12(11)31(27,28)22-17(26)21-16-19-13(29-3)8-14(20-16)30-4/h5-9H,1-4H3,(H,18,24)(H2,19,20,21,22,26) CH$LINK: CAS 173159-57-4 CH$LINK: INCHIKEY PXDNXJSDGQBLKS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000490; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Sulfonylureas AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019247.txt b/BAFG/MSBNK-BAFG-CSL23111019247.txt index 7ac5a686c7e..5e377102e30 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019247.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019247.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C(=O)C1=C(C=C(C=C1)NC=O)S(=O)(=O)NC(=O)NC2=NC(=CC(=N2)OC)OC CH$IUPAC: InChI=1S/C17H20N6O7S/c1-23(2)15(25)11-6-5-10(18-9-24)7-12(11)31(27,28)22-17(26)21-16-19-13(29-3)8-14(20-16)30-4/h5-9H,1-4H3,(H,18,24)(H2,19,20,21,22,26) CH$LINK: CAS 173159-57-4 CH$LINK: INCHIKEY PXDNXJSDGQBLKS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000490; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Sulfonylureas AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019248.txt b/BAFG/MSBNK-BAFG-CSL23111019248.txt index c8cc0dce9c2..b8f2eb5fc8a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019248.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019248.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C(=O)C1=C(C=C(C=C1)NC=O)S(=O)(=O)NC(=O)NC2=NC(=CC(=N2)OC)OC CH$IUPAC: InChI=1S/C17H20N6O7S/c1-23(2)15(25)11-6-5-10(18-9-24)7-12(11)31(27,28)22-17(26)21-16-19-13(29-3)8-14(20-16)30-4/h5-9H,1-4H3,(H,18,24)(H2,19,20,21,22,26) CH$LINK: CAS 173159-57-4 CH$LINK: INCHIKEY PXDNXJSDGQBLKS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000490; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Sulfonylureas AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019249.txt b/BAFG/MSBNK-BAFG-CSL23111019249.txt index 14a6f9e68dd..b6effae45cc 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019249.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019249.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C(=O)C1=C(C=C(C=C1)NC=O)S(=O)(=O)NC(=O)NC2=NC(=CC(=N2)OC)OC CH$IUPAC: InChI=1S/C17H20N6O7S/c1-23(2)15(25)11-6-5-10(18-9-24)7-12(11)31(27,28)22-17(26)21-16-19-13(29-3)8-14(20-16)30-4/h5-9H,1-4H3,(H,18,24)(H2,19,20,21,22,26) CH$LINK: CAS 173159-57-4 CH$LINK: INCHIKEY PXDNXJSDGQBLKS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000490; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Sulfonylureas AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019250.txt b/BAFG/MSBNK-BAFG-CSL23111019250.txt index aff9bc99d6b..aa83339bd09 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019250.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019250.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C(=O)C1=C(C=C(C=C1)NC=O)S(=O)(=O)NC(=O)NC2=NC(=CC(=N2)OC)OC CH$IUPAC: InChI=1S/C17H20N6O7S/c1-23(2)15(25)11-6-5-10(18-9-24)7-12(11)31(27,28)22-17(26)21-16-19-13(29-3)8-14(20-16)30-4/h5-9H,1-4H3,(H,18,24)(H2,19,20,21,22,26) CH$LINK: CAS 173159-57-4 CH$LINK: INCHIKEY PXDNXJSDGQBLKS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000490; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Sulfonylureas AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019251.txt b/BAFG/MSBNK-BAFG-CSL23111019251.txt index 17960e227ba..b81cb559f06 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019251.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019251.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C(=O)C1=C(C=C(C=C1)NC=O)S(=O)(=O)NC(=O)NC2=NC(=CC(=N2)OC)OC CH$IUPAC: InChI=1S/C17H20N6O7S/c1-23(2)15(25)11-6-5-10(18-9-24)7-12(11)31(27,28)22-17(26)21-16-19-13(29-3)8-14(20-16)30-4/h5-9H,1-4H3,(H,18,24)(H2,19,20,21,22,26) CH$LINK: CAS 173159-57-4 CH$LINK: INCHIKEY PXDNXJSDGQBLKS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000490; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Sulfonylureas AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019252.txt b/BAFG/MSBNK-BAFG-CSL23111019252.txt index 061afb477bd..80d5b830ac1 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019252.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019252.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C(=O)C1=C(C=C(C=C1)NC=O)S(=O)(=O)NC(=O)NC2=NC(=CC(=N2)OC)OC CH$IUPAC: InChI=1S/C17H20N6O7S/c1-23(2)15(25)11-6-5-10(18-9-24)7-12(11)31(27,28)22-17(26)21-16-19-13(29-3)8-14(20-16)30-4/h5-9H,1-4H3,(H,18,24)(H2,19,20,21,22,26) CH$LINK: CAS 173159-57-4 CH$LINK: INCHIKEY PXDNXJSDGQBLKS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000490; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Sulfonylureas AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019253.txt b/BAFG/MSBNK-BAFG-CSL23111019253.txt index 2fc2dc29c5a..64cc5c881d4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019253.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019253.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C(=O)C1=C(C=C(C=C1)NC=O)S(=O)(=O)NC(=O)NC2=NC(=CC(=N2)OC)OC CH$IUPAC: InChI=1S/C17H20N6O7S/c1-23(2)15(25)11-6-5-10(18-9-24)7-12(11)31(27,28)22-17(26)21-16-19-13(29-3)8-14(20-16)30-4/h5-9H,1-4H3,(H,18,24)(H2,19,20,21,22,26) CH$LINK: CAS 173159-57-4 CH$LINK: INCHIKEY PXDNXJSDGQBLKS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000490; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Sulfonylureas AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019254.txt b/BAFG/MSBNK-BAFG-CSL23111019254.txt index b98f1794b37..3f51350bd9e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019254.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019254.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C(=O)C1=C(C=C(C=C1)NC=O)S(=O)(=O)NC(=O)NC2=NC(=CC(=N2)OC)OC CH$IUPAC: InChI=1S/C17H20N6O7S/c1-23(2)15(25)11-6-5-10(18-9-24)7-12(11)31(27,28)22-17(26)21-16-19-13(29-3)8-14(20-16)30-4/h5-9H,1-4H3,(H,18,24)(H2,19,20,21,22,26) CH$LINK: CAS 173159-57-4 CH$LINK: INCHIKEY PXDNXJSDGQBLKS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000490; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Sulfonylureas AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019255.txt b/BAFG/MSBNK-BAFG-CSL23111019255.txt index f340cda90b4..f05992f3cb4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019255.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019255.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C(=O)C1=C(C=C(C=C1)NC=O)S(=O)(=O)NC(=O)NC2=NC(=CC(=N2)OC)OC CH$IUPAC: InChI=1S/C17H20N6O7S/c1-23(2)15(25)11-6-5-10(18-9-24)7-12(11)31(27,28)22-17(26)21-16-19-13(29-3)8-14(20-16)30-4/h5-9H,1-4H3,(H,18,24)(H2,19,20,21,22,26) CH$LINK: CAS 173159-57-4 CH$LINK: INCHIKEY PXDNXJSDGQBLKS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000490; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Sulfonylureas AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019256.txt b/BAFG/MSBNK-BAFG-CSL23111019256.txt index 2d1df110a7a..7b64d5232c2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019256.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019256.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C(=O)C1=C(C=C(C=C1)NC=O)S(=O)(=O)NC(=O)NC2=NC(=CC(=N2)OC)OC CH$IUPAC: InChI=1S/C17H20N6O7S/c1-23(2)15(25)11-6-5-10(18-9-24)7-12(11)31(27,28)22-17(26)21-16-19-13(29-3)8-14(20-16)30-4/h5-9H,1-4H3,(H,18,24)(H2,19,20,21,22,26) CH$LINK: CAS 173159-57-4 CH$LINK: INCHIKEY PXDNXJSDGQBLKS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000490; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Sulfonylureas AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019257.txt b/BAFG/MSBNK-BAFG-CSL23111019257.txt index 9ba4ce42c4c..2e5d1e6b747 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019257.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019257.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(=O)CC4 CH$IUPAC: InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3,6,11-12,17H,4-5,7-9H2,1-2H3 CH$LINK: CAS 125-29-1 CH$LINK: INCHIKEY LLPOLZWFYMWNKH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000058; Organic compounds; Alkaloids and derivatives; Morphinans AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019258.txt b/BAFG/MSBNK-BAFG-CSL23111019258.txt index 5dfbddb118e..3a585c403fb 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019258.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019258.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(=O)CC4 CH$IUPAC: InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3,6,11-12,17H,4-5,7-9H2,1-2H3 CH$LINK: CAS 125-29-1 CH$LINK: INCHIKEY LLPOLZWFYMWNKH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000058; Organic compounds; Alkaloids and derivatives; Morphinans AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019259.txt b/BAFG/MSBNK-BAFG-CSL23111019259.txt index 3612f49e5d5..8d464e03a9b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019259.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019259.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(=O)CC4 CH$IUPAC: InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3,6,11-12,17H,4-5,7-9H2,1-2H3 CH$LINK: CAS 125-29-1 CH$LINK: INCHIKEY LLPOLZWFYMWNKH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000058; Organic compounds; Alkaloids and derivatives; Morphinans AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019260.txt b/BAFG/MSBNK-BAFG-CSL23111019260.txt index 16bce7bb21d..1137c873c9c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019260.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019260.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(=O)CC4 CH$IUPAC: InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3,6,11-12,17H,4-5,7-9H2,1-2H3 CH$LINK: CAS 125-29-1 CH$LINK: INCHIKEY LLPOLZWFYMWNKH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000058; Organic compounds; Alkaloids and derivatives; Morphinans AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019261.txt b/BAFG/MSBNK-BAFG-CSL23111019261.txt index 5bfa6b13c88..c986f2d3e40 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019261.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019261.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(=O)CC4 CH$IUPAC: InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3,6,11-12,17H,4-5,7-9H2,1-2H3 CH$LINK: CAS 125-29-1 CH$LINK: INCHIKEY LLPOLZWFYMWNKH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000058; Organic compounds; Alkaloids and derivatives; Morphinans AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019262.txt b/BAFG/MSBNK-BAFG-CSL23111019262.txt index 966c814236e..127b8fb3969 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019262.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019262.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(=O)CC4 CH$IUPAC: InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3,6,11-12,17H,4-5,7-9H2,1-2H3 CH$LINK: CAS 125-29-1 CH$LINK: INCHIKEY LLPOLZWFYMWNKH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000058; Organic compounds; Alkaloids and derivatives; Morphinans AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019263.txt b/BAFG/MSBNK-BAFG-CSL23111019263.txt index 600c213a090..a86a3a77e0c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019263.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019263.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(=O)CC4 CH$IUPAC: InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3,6,11-12,17H,4-5,7-9H2,1-2H3 CH$LINK: CAS 125-29-1 CH$LINK: INCHIKEY LLPOLZWFYMWNKH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000058; Organic compounds; Alkaloids and derivatives; Morphinans AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019264.txt b/BAFG/MSBNK-BAFG-CSL23111019264.txt index 24b41079054..0e2c4552043 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019264.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019264.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(=O)CC4 CH$IUPAC: InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3,6,11-12,17H,4-5,7-9H2,1-2H3 CH$LINK: CAS 125-29-1 CH$LINK: INCHIKEY LLPOLZWFYMWNKH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000058; Organic compounds; Alkaloids and derivatives; Morphinans AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019265.txt b/BAFG/MSBNK-BAFG-CSL23111019265.txt index 9a3953f6d5a..1adc090f310 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019265.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019265.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(=O)CC4 CH$IUPAC: InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3,6,11-12,17H,4-5,7-9H2,1-2H3 CH$LINK: CAS 125-29-1 CH$LINK: INCHIKEY LLPOLZWFYMWNKH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000058; Organic compounds; Alkaloids and derivatives; Morphinans AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019266.txt b/BAFG/MSBNK-BAFG-CSL23111019266.txt index dbf7a52e7b6..1fabc73b59f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019266.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019266.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(=O)CC4 CH$IUPAC: InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3,6,11-12,17H,4-5,7-9H2,1-2H3 CH$LINK: CAS 125-29-1 CH$LINK: INCHIKEY LLPOLZWFYMWNKH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000058; Organic compounds; Alkaloids and derivatives; Morphinans AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019267.txt b/BAFG/MSBNK-BAFG-CSL23111019267.txt index 85eaa8f1ec5..01c56b3d836 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019267.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019267.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(=O)CC4 CH$IUPAC: InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3,6,11-12,17H,4-5,7-9H2,1-2H3 CH$LINK: CAS 125-29-1 CH$LINK: INCHIKEY LLPOLZWFYMWNKH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000058; Organic compounds; Alkaloids and derivatives; Morphinans AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019268.txt b/BAFG/MSBNK-BAFG-CSL23111019268.txt index 3d6025ad71a..75462a5a68a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019268.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019268.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(=O)CC4 CH$IUPAC: InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3,6,11-12,17H,4-5,7-9H2,1-2H3 CH$LINK: CAS 125-29-1 CH$LINK: INCHIKEY LLPOLZWFYMWNKH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000058; Organic compounds; Alkaloids and derivatives; Morphinans AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019269.txt b/BAFG/MSBNK-BAFG-CSL23111019269.txt index 22396403761..5ebe2c58680 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019269.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019269.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(=O)CC4 CH$IUPAC: InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3,6,11-12,17H,4-5,7-9H2,1-2H3 CH$LINK: CAS 125-29-1 CH$LINK: INCHIKEY LLPOLZWFYMWNKH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000058; Organic compounds; Alkaloids and derivatives; Morphinans AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019270.txt b/BAFG/MSBNK-BAFG-CSL23111019270.txt index 9ec7ea5e808..08a3dc1b8c5 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019270.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019270.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(=O)CC4 CH$IUPAC: InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3,6,11-12,17H,4-5,7-9H2,1-2H3 CH$LINK: CAS 125-29-1 CH$LINK: INCHIKEY LLPOLZWFYMWNKH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000058; Organic compounds; Alkaloids and derivatives; Morphinans AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019271.txt b/BAFG/MSBNK-BAFG-CSL23111019271.txt index c575c454e1c..d7ac5d9c3ec 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019271.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019271.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(=O)CC4 CH$IUPAC: InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3,6,11-12,17H,4-5,7-9H2,1-2H3 CH$LINK: CAS 125-29-1 CH$LINK: INCHIKEY LLPOLZWFYMWNKH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000058; Organic compounds; Alkaloids and derivatives; Morphinans AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019272.txt b/BAFG/MSBNK-BAFG-CSL23111019272.txt index 92b0032e0b6..5984062ad73 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019272.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019272.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(=O)CC4 CH$IUPAC: InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3,6,11-12,17H,4-5,7-9H2,1-2H3 CH$LINK: CAS 125-29-1 CH$LINK: INCHIKEY LLPOLZWFYMWNKH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000058; Organic compounds; Alkaloids and derivatives; Morphinans AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019273.txt b/BAFG/MSBNK-BAFG-CSL23111019273.txt index a6976762fbe..436338545a6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019273.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019273.txt @@ -15,6 +15,7 @@ CH$SMILES: CS(=O)(=O)C1=CC(=C(C=C1)C(=O)C2C(=O)CCCC2=O)Cl CH$IUPAC: InChI=1S/C14H13ClO5S/c1-21(19,20)8-5-6-9(10(15)7-8)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3 CH$LINK: CAS 99105-77-8 CH$LINK: INCHIKEY PQTBTIFWAXVEPB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019274.txt b/BAFG/MSBNK-BAFG-CSL23111019274.txt index 46990aa9709..8f09c8e65a8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019274.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019274.txt @@ -15,6 +15,7 @@ CH$SMILES: CS(=O)(=O)C1=CC(=C(C=C1)C(=O)C2C(=O)CCCC2=O)Cl CH$IUPAC: InChI=1S/C14H13ClO5S/c1-21(19,20)8-5-6-9(10(15)7-8)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3 CH$LINK: CAS 99105-77-8 CH$LINK: INCHIKEY PQTBTIFWAXVEPB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019275.txt b/BAFG/MSBNK-BAFG-CSL23111019275.txt index 008fef03947..5231812b89b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019275.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019275.txt @@ -15,6 +15,7 @@ CH$SMILES: CS(=O)(=O)C1=CC(=C(C=C1)C(=O)C2C(=O)CCCC2=O)Cl CH$IUPAC: InChI=1S/C14H13ClO5S/c1-21(19,20)8-5-6-9(10(15)7-8)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3 CH$LINK: CAS 99105-77-8 CH$LINK: INCHIKEY PQTBTIFWAXVEPB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019276.txt b/BAFG/MSBNK-BAFG-CSL23111019276.txt index f68ddb5dd2a..22fecb2c220 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019276.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019276.txt @@ -15,6 +15,7 @@ CH$SMILES: CS(=O)(=O)C1=CC(=C(C=C1)C(=O)C2C(=O)CCCC2=O)Cl CH$IUPAC: InChI=1S/C14H13ClO5S/c1-21(19,20)8-5-6-9(10(15)7-8)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3 CH$LINK: CAS 99105-77-8 CH$LINK: INCHIKEY PQTBTIFWAXVEPB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019277.txt b/BAFG/MSBNK-BAFG-CSL23111019277.txt index cdc0462e044..d1b2d068b2e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019277.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019277.txt @@ -15,6 +15,7 @@ CH$SMILES: CS(=O)(=O)C1=CC(=C(C=C1)C(=O)C2C(=O)CCCC2=O)Cl CH$IUPAC: InChI=1S/C14H13ClO5S/c1-21(19,20)8-5-6-9(10(15)7-8)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3 CH$LINK: CAS 99105-77-8 CH$LINK: INCHIKEY PQTBTIFWAXVEPB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019278.txt b/BAFG/MSBNK-BAFG-CSL23111019278.txt index 45312e307d1..74739af83a5 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019278.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019278.txt @@ -15,6 +15,7 @@ CH$SMILES: CS(=O)(=O)C1=CC(=C(C=C1)C(=O)C2C(=O)CCCC2=O)Cl CH$IUPAC: InChI=1S/C14H13ClO5S/c1-21(19,20)8-5-6-9(10(15)7-8)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3 CH$LINK: CAS 99105-77-8 CH$LINK: INCHIKEY PQTBTIFWAXVEPB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019279.txt b/BAFG/MSBNK-BAFG-CSL23111019279.txt index 638294d79ba..b079059c193 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019279.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019279.txt @@ -15,6 +15,7 @@ CH$SMILES: CS(=O)(=O)C1=CC(=C(C=C1)C(=O)C2C(=O)CCCC2=O)Cl CH$IUPAC: InChI=1S/C14H13ClO5S/c1-21(19,20)8-5-6-9(10(15)7-8)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3 CH$LINK: CAS 99105-77-8 CH$LINK: INCHIKEY PQTBTIFWAXVEPB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019280.txt b/BAFG/MSBNK-BAFG-CSL23111019280.txt index 3709cc56840..48723e0a3da 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019280.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019280.txt @@ -15,6 +15,7 @@ CH$SMILES: CS(=O)(=O)C1=CC(=C(C=C1)C(=O)C2C(=O)CCCC2=O)Cl CH$IUPAC: InChI=1S/C14H13ClO5S/c1-21(19,20)8-5-6-9(10(15)7-8)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3 CH$LINK: CAS 99105-77-8 CH$LINK: INCHIKEY PQTBTIFWAXVEPB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019281.txt b/BAFG/MSBNK-BAFG-CSL23111019281.txt index 49d65214c7a..f7d0607fbf3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019281.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019281.txt @@ -15,6 +15,7 @@ CH$SMILES: CS(=O)(=O)C1=CC(=C(C=C1)C(=O)C2C(=O)CCCC2=O)Cl CH$IUPAC: InChI=1S/C14H13ClO5S/c1-21(19,20)8-5-6-9(10(15)7-8)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3 CH$LINK: CAS 99105-77-8 CH$LINK: INCHIKEY PQTBTIFWAXVEPB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019282.txt b/BAFG/MSBNK-BAFG-CSL23111019282.txt index 1fc9b175ba2..eaa19afa45f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019282.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019282.txt @@ -15,6 +15,7 @@ CH$SMILES: CS(=O)(=O)C1=CC(=C(C=C1)C(=O)C2C(=O)CCCC2=O)Cl CH$IUPAC: InChI=1S/C14H13ClO5S/c1-21(19,20)8-5-6-9(10(15)7-8)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3 CH$LINK: CAS 99105-77-8 CH$LINK: INCHIKEY PQTBTIFWAXVEPB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019283.txt b/BAFG/MSBNK-BAFG-CSL23111019283.txt index 99561110385..671dadf78cf 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019283.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019283.txt @@ -15,6 +15,7 @@ CH$SMILES: CS(=O)(=O)C1=CC(=C(C=C1)C(=O)C2C(=O)CCCC2=O)Cl CH$IUPAC: InChI=1S/C14H13ClO5S/c1-21(19,20)8-5-6-9(10(15)7-8)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3 CH$LINK: CAS 99105-77-8 CH$LINK: INCHIKEY PQTBTIFWAXVEPB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019284.txt b/BAFG/MSBNK-BAFG-CSL23111019284.txt index 98218d198c4..320957d6c82 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019284.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019284.txt @@ -15,6 +15,7 @@ CH$SMILES: CS(=O)(=O)C1=CC(=C(C=C1)C(=O)C2C(=O)CCCC2=O)Cl CH$IUPAC: InChI=1S/C14H13ClO5S/c1-21(19,20)8-5-6-9(10(15)7-8)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3 CH$LINK: CAS 99105-77-8 CH$LINK: INCHIKEY PQTBTIFWAXVEPB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019285.txt b/BAFG/MSBNK-BAFG-CSL23111019285.txt index 4819b5f0c96..59134634902 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019285.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019285.txt @@ -15,6 +15,7 @@ CH$SMILES: CS(=O)(=O)C1=CC(=C(C=C1)C(=O)C2C(=O)CCCC2=O)Cl CH$IUPAC: InChI=1S/C14H13ClO5S/c1-21(19,20)8-5-6-9(10(15)7-8)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3 CH$LINK: CAS 99105-77-8 CH$LINK: INCHIKEY PQTBTIFWAXVEPB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019286.txt b/BAFG/MSBNK-BAFG-CSL23111019286.txt index 9a78f2c9b7f..f54a916d431 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019286.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019286.txt @@ -15,6 +15,7 @@ CH$SMILES: CS(=O)(=O)C1=CC(=C(C=C1)C(=O)C2C(=O)CCCC2=O)Cl CH$IUPAC: InChI=1S/C14H13ClO5S/c1-21(19,20)8-5-6-9(10(15)7-8)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3 CH$LINK: CAS 99105-77-8 CH$LINK: INCHIKEY PQTBTIFWAXVEPB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019287.txt b/BAFG/MSBNK-BAFG-CSL23111019287.txt index 10442a82f9d..7b05d650709 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019287.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019287.txt @@ -15,6 +15,7 @@ CH$SMILES: CS(=O)(=O)C1=CC(=C(C=C1)C(=O)C2C(=O)CCCC2=O)Cl CH$IUPAC: InChI=1S/C14H13ClO5S/c1-21(19,20)8-5-6-9(10(15)7-8)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3 CH$LINK: CAS 99105-77-8 CH$LINK: INCHIKEY PQTBTIFWAXVEPB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019288.txt b/BAFG/MSBNK-BAFG-CSL23111019288.txt index eb7c93d2ab4..12e5ccdffae 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019288.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019288.txt @@ -15,6 +15,7 @@ CH$SMILES: CS(=O)(=O)C1=CC(=C(C=C1)C(=O)C2C(=O)CCCC2=O)Cl CH$IUPAC: InChI=1S/C14H13ClO5S/c1-21(19,20)8-5-6-9(10(15)7-8)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3 CH$LINK: CAS 99105-77-8 CH$LINK: INCHIKEY PQTBTIFWAXVEPB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019289.txt b/BAFG/MSBNK-BAFG-CSL23111019289.txt index 5fcf02f2df9..b21bef343f9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019289.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019289.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C(=O)NC1=CC=C(C=C1)Br)OC CH$IUPAC: InChI=1S/C9H11BrN2O2/c1-12(14-2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13) CH$LINK: CAS 3060-89-7 CH$LINK: INCHIKEY WLFDQEVORAMCIM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019290.txt b/BAFG/MSBNK-BAFG-CSL23111019290.txt index ae87a74b83c..5578d8a5c44 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019290.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019290.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C(=O)NC1=CC=C(C=C1)Br)OC CH$IUPAC: InChI=1S/C9H11BrN2O2/c1-12(14-2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13) CH$LINK: CAS 3060-89-7 CH$LINK: INCHIKEY WLFDQEVORAMCIM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019291.txt b/BAFG/MSBNK-BAFG-CSL23111019291.txt index 7cdd036428f..946d048ff74 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019291.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019291.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C(=O)NC1=CC=C(C=C1)Br)OC CH$IUPAC: InChI=1S/C9H11BrN2O2/c1-12(14-2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13) CH$LINK: CAS 3060-89-7 CH$LINK: INCHIKEY WLFDQEVORAMCIM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019292.txt b/BAFG/MSBNK-BAFG-CSL23111019292.txt index 620877e8c2f..8264b0b34bd 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019292.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019292.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C(=O)NC1=CC=C(C=C1)Br)OC CH$IUPAC: InChI=1S/C9H11BrN2O2/c1-12(14-2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13) CH$LINK: CAS 3060-89-7 CH$LINK: INCHIKEY WLFDQEVORAMCIM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019293.txt b/BAFG/MSBNK-BAFG-CSL23111019293.txt index 4b4bd64cef5..4ac806aaf00 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019293.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019293.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C(=O)NC1=CC=C(C=C1)Br)OC CH$IUPAC: InChI=1S/C9H11BrN2O2/c1-12(14-2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13) CH$LINK: CAS 3060-89-7 CH$LINK: INCHIKEY WLFDQEVORAMCIM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019294.txt b/BAFG/MSBNK-BAFG-CSL23111019294.txt index 7aa5262fdf5..36efada64b5 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019294.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019294.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C(=O)NC1=CC=C(C=C1)Br)OC CH$IUPAC: InChI=1S/C9H11BrN2O2/c1-12(14-2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13) CH$LINK: CAS 3060-89-7 CH$LINK: INCHIKEY WLFDQEVORAMCIM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019295.txt b/BAFG/MSBNK-BAFG-CSL23111019295.txt index 749b9016650..c9e0564451d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019295.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019295.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C(=O)NC1=CC=C(C=C1)Br)OC CH$IUPAC: InChI=1S/C9H11BrN2O2/c1-12(14-2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13) CH$LINK: CAS 3060-89-7 CH$LINK: INCHIKEY WLFDQEVORAMCIM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019296.txt b/BAFG/MSBNK-BAFG-CSL23111019296.txt index 8a983962f2e..39411fbe0c3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019296.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019296.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C(=O)NC1=CC=C(C=C1)Br)OC CH$IUPAC: InChI=1S/C9H11BrN2O2/c1-12(14-2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13) CH$LINK: CAS 3060-89-7 CH$LINK: INCHIKEY WLFDQEVORAMCIM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019297.txt b/BAFG/MSBNK-BAFG-CSL23111019297.txt index e4171098280..73a555b15ab 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019297.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019297.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C(=O)NC1=CC=C(C=C1)Br)OC CH$IUPAC: InChI=1S/C9H11BrN2O2/c1-12(14-2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13) CH$LINK: CAS 3060-89-7 CH$LINK: INCHIKEY WLFDQEVORAMCIM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019298.txt b/BAFG/MSBNK-BAFG-CSL23111019298.txt index c6484561169..cbd69a45c3a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019298.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019298.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C(=O)NC1=CC=C(C=C1)Br)OC CH$IUPAC: InChI=1S/C9H11BrN2O2/c1-12(14-2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13) CH$LINK: CAS 3060-89-7 CH$LINK: INCHIKEY WLFDQEVORAMCIM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019299.txt b/BAFG/MSBNK-BAFG-CSL23111019299.txt index 0101f518391..67f530337af 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019299.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019299.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C(=O)NC1=CC=C(C=C1)Br)OC CH$IUPAC: InChI=1S/C9H11BrN2O2/c1-12(14-2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13) CH$LINK: CAS 3060-89-7 CH$LINK: INCHIKEY WLFDQEVORAMCIM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019300.txt b/BAFG/MSBNK-BAFG-CSL23111019300.txt index 063737a92c9..718522d93ec 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019300.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019300.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C(=O)NC1=CC=C(C=C1)Br)OC CH$IUPAC: InChI=1S/C9H11BrN2O2/c1-12(14-2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13) CH$LINK: CAS 3060-89-7 CH$LINK: INCHIKEY WLFDQEVORAMCIM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019301.txt b/BAFG/MSBNK-BAFG-CSL23111019301.txt index 6a9ff00ec84..9525c96566d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019301.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019301.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C(=O)NC1=CC=C(C=C1)Br)OC CH$IUPAC: InChI=1S/C9H11BrN2O2/c1-12(14-2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13) CH$LINK: CAS 3060-89-7 CH$LINK: INCHIKEY WLFDQEVORAMCIM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019302.txt b/BAFG/MSBNK-BAFG-CSL23111019302.txt index 244405841d8..3f5214f855e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019302.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019302.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C(=O)NC1=CC=C(C=C1)Br)OC CH$IUPAC: InChI=1S/C9H11BrN2O2/c1-12(14-2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13) CH$LINK: CAS 3060-89-7 CH$LINK: INCHIKEY WLFDQEVORAMCIM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019303.txt b/BAFG/MSBNK-BAFG-CSL23111019303.txt index 27189ffe812..703db7c1440 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019303.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019303.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C(=O)NC1=CC=C(C=C1)Br)OC CH$IUPAC: InChI=1S/C9H11BrN2O2/c1-12(14-2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13) CH$LINK: CAS 3060-89-7 CH$LINK: INCHIKEY WLFDQEVORAMCIM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019304.txt b/BAFG/MSBNK-BAFG-CSL23111019304.txt index e294f8e11ba..51dcafcecf3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019304.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019304.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C(=O)NC1=CC=C(C=C1)Br)OC CH$IUPAC: InChI=1S/C9H11BrN2O2/c1-12(14-2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13) CH$LINK: CAS 3060-89-7 CH$LINK: INCHIKEY WLFDQEVORAMCIM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019305.txt b/BAFG/MSBNK-BAFG-CSL23111019305.txt index f0ee26dc557..95d41bfb5ce 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019305.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019305.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=NN=C(S1)N CH$IUPAC: InChI=1S/C3H5N3S/c1-2-5-6-3(4)7-2/h1H3,(H2,4,6) CH$LINK: CAS 108-33-8 CH$LINK: INCHIKEY HMPUHXCGUHDVBI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000093; Organic compounds; Organoheterocyclic compounds; Azoles; Thiadiazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019306.txt b/BAFG/MSBNK-BAFG-CSL23111019306.txt index 44bdb33cc59..0b67b8dc042 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019306.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019306.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=NN=C(S1)N CH$IUPAC: InChI=1S/C3H5N3S/c1-2-5-6-3(4)7-2/h1H3,(H2,4,6) CH$LINK: CAS 108-33-8 CH$LINK: INCHIKEY HMPUHXCGUHDVBI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000093; Organic compounds; Organoheterocyclic compounds; Azoles; Thiadiazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019307.txt b/BAFG/MSBNK-BAFG-CSL23111019307.txt index b3c40032e09..84187cf612b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019307.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019307.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=NN=C(S1)N CH$IUPAC: InChI=1S/C3H5N3S/c1-2-5-6-3(4)7-2/h1H3,(H2,4,6) CH$LINK: CAS 108-33-8 CH$LINK: INCHIKEY HMPUHXCGUHDVBI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000093; Organic compounds; Organoheterocyclic compounds; Azoles; Thiadiazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019308.txt b/BAFG/MSBNK-BAFG-CSL23111019308.txt index ff46e1ba60a..795fe3d372d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019308.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019308.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=NN=C(S1)N CH$IUPAC: InChI=1S/C3H5N3S/c1-2-5-6-3(4)7-2/h1H3,(H2,4,6) CH$LINK: CAS 108-33-8 CH$LINK: INCHIKEY HMPUHXCGUHDVBI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000093; Organic compounds; Organoheterocyclic compounds; Azoles; Thiadiazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019309.txt b/BAFG/MSBNK-BAFG-CSL23111019309.txt index 80cca19d151..d0c329e25c1 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019309.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019309.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=NN=C(S1)N CH$IUPAC: InChI=1S/C3H5N3S/c1-2-5-6-3(4)7-2/h1H3,(H2,4,6) CH$LINK: CAS 108-33-8 CH$LINK: INCHIKEY HMPUHXCGUHDVBI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000093; Organic compounds; Organoheterocyclic compounds; Azoles; Thiadiazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019310.txt b/BAFG/MSBNK-BAFG-CSL23111019310.txt index 7e36532bbd0..16170920543 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019310.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019310.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=NN=C(S1)N CH$IUPAC: InChI=1S/C3H5N3S/c1-2-5-6-3(4)7-2/h1H3,(H2,4,6) CH$LINK: CAS 108-33-8 CH$LINK: INCHIKEY HMPUHXCGUHDVBI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000093; Organic compounds; Organoheterocyclic compounds; Azoles; Thiadiazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019311.txt b/BAFG/MSBNK-BAFG-CSL23111019311.txt index ce3c9d51bed..4a68701e825 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019311.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019311.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=NN=C(S1)N CH$IUPAC: InChI=1S/C3H5N3S/c1-2-5-6-3(4)7-2/h1H3,(H2,4,6) CH$LINK: CAS 108-33-8 CH$LINK: INCHIKEY HMPUHXCGUHDVBI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000093; Organic compounds; Organoheterocyclic compounds; Azoles; Thiadiazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019312.txt b/BAFG/MSBNK-BAFG-CSL23111019312.txt index 709924dbc5d..4cf4bc63ed5 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019312.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019312.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=NN=C(S1)N CH$IUPAC: InChI=1S/C3H5N3S/c1-2-5-6-3(4)7-2/h1H3,(H2,4,6) CH$LINK: CAS 108-33-8 CH$LINK: INCHIKEY HMPUHXCGUHDVBI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000093; Organic compounds; Organoheterocyclic compounds; Azoles; Thiadiazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019313.txt b/BAFG/MSBNK-BAFG-CSL23111019313.txt index 41e90efc351..49daeb81fdd 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019313.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019313.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=NN=C(S1)N CH$IUPAC: InChI=1S/C3H5N3S/c1-2-5-6-3(4)7-2/h1H3,(H2,4,6) CH$LINK: CAS 108-33-8 CH$LINK: INCHIKEY HMPUHXCGUHDVBI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000093; Organic compounds; Organoheterocyclic compounds; Azoles; Thiadiazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019314.txt b/BAFG/MSBNK-BAFG-CSL23111019314.txt index c471d21339f..dede4211c86 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019314.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019314.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=NN=C(S1)N CH$IUPAC: InChI=1S/C3H5N3S/c1-2-5-6-3(4)7-2/h1H3,(H2,4,6) CH$LINK: CAS 108-33-8 CH$LINK: INCHIKEY HMPUHXCGUHDVBI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000093; Organic compounds; Organoheterocyclic compounds; Azoles; Thiadiazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019315.txt b/BAFG/MSBNK-BAFG-CSL23111019315.txt index cca63134212..c86a893dfa6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019315.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019315.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=NN=C(S1)N CH$IUPAC: InChI=1S/C3H5N3S/c1-2-5-6-3(4)7-2/h1H3,(H2,4,6) CH$LINK: CAS 108-33-8 CH$LINK: INCHIKEY HMPUHXCGUHDVBI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000093; Organic compounds; Organoheterocyclic compounds; Azoles; Thiadiazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019316.txt b/BAFG/MSBNK-BAFG-CSL23111019316.txt index 3240e22e9ca..82a65c09ef2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019316.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019316.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=NN=C(S1)N CH$IUPAC: InChI=1S/C3H5N3S/c1-2-5-6-3(4)7-2/h1H3,(H2,4,6) CH$LINK: CAS 108-33-8 CH$LINK: INCHIKEY HMPUHXCGUHDVBI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000093; Organic compounds; Organoheterocyclic compounds; Azoles; Thiadiazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019317.txt b/BAFG/MSBNK-BAFG-CSL23111019317.txt index 13bef2436e5..3457df8675d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019317.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019317.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=NN=C(S1)N CH$IUPAC: InChI=1S/C3H5N3S/c1-2-5-6-3(4)7-2/h1H3,(H2,4,6) CH$LINK: CAS 108-33-8 CH$LINK: INCHIKEY HMPUHXCGUHDVBI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000093; Organic compounds; Organoheterocyclic compounds; Azoles; Thiadiazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019318.txt b/BAFG/MSBNK-BAFG-CSL23111019318.txt index f3d2539784a..d29f91cbd5c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019318.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019318.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=NN=C(S1)N CH$IUPAC: InChI=1S/C3H5N3S/c1-2-5-6-3(4)7-2/h1H3,(H2,4,6) CH$LINK: CAS 108-33-8 CH$LINK: INCHIKEY HMPUHXCGUHDVBI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000093; Organic compounds; Organoheterocyclic compounds; Azoles; Thiadiazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019319.txt b/BAFG/MSBNK-BAFG-CSL23111019319.txt index 07635ade643..d61d55fe316 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019319.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019319.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=NN=C(S1)N CH$IUPAC: InChI=1S/C3H5N3S/c1-2-5-6-3(4)7-2/h1H3,(H2,4,6) CH$LINK: CAS 108-33-8 CH$LINK: INCHIKEY HMPUHXCGUHDVBI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000093; Organic compounds; Organoheterocyclic compounds; Azoles; Thiadiazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019320.txt b/BAFG/MSBNK-BAFG-CSL23111019320.txt index 113502746cc..0c5255ba8f4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019320.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019320.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=NN=C(S1)N CH$IUPAC: InChI=1S/C3H5N3S/c1-2-5-6-3(4)7-2/h1H3,(H2,4,6) CH$LINK: CAS 108-33-8 CH$LINK: INCHIKEY HMPUHXCGUHDVBI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000093; Organic compounds; Organoheterocyclic compounds; Azoles; Thiadiazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019321.txt b/BAFG/MSBNK-BAFG-CSL23111019321.txt index 8bdc48d0f58..7daac92d158 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019321.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019321.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=NC=C(C2=NC(=NN21)S(=O)(=O)NC3=C(C=CC=C3F)F)F CH$IUPAC: InChI=1S/C12H8F3N5O3S/c1-23-12-16-5-8(15)10-17-11(18-20(10)12)24(21,22)19-9-6(13)3-2-4-7(9)14/h2-5,19H,1H3 CH$LINK: CAS 145701-23-1 CH$LINK: INCHIKEY QZXATCCPQKOEIH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000038; Organic compounds; Benzenoids; Benzene and substituted derivatives; Sulfanilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019322.txt b/BAFG/MSBNK-BAFG-CSL23111019322.txt index 888bd81927a..46bc8216f2c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019322.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019322.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=NC=C(C2=NC(=NN21)S(=O)(=O)NC3=C(C=CC=C3F)F)F CH$IUPAC: InChI=1S/C12H8F3N5O3S/c1-23-12-16-5-8(15)10-17-11(18-20(10)12)24(21,22)19-9-6(13)3-2-4-7(9)14/h2-5,19H,1H3 CH$LINK: CAS 145701-23-1 CH$LINK: INCHIKEY QZXATCCPQKOEIH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000038; Organic compounds; Benzenoids; Benzene and substituted derivatives; Sulfanilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019323.txt b/BAFG/MSBNK-BAFG-CSL23111019323.txt index 6a6188ed37a..232dbc734eb 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019323.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019323.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=NC=C(C2=NC(=NN21)S(=O)(=O)NC3=C(C=CC=C3F)F)F CH$IUPAC: InChI=1S/C12H8F3N5O3S/c1-23-12-16-5-8(15)10-17-11(18-20(10)12)24(21,22)19-9-6(13)3-2-4-7(9)14/h2-5,19H,1H3 CH$LINK: CAS 145701-23-1 CH$LINK: INCHIKEY QZXATCCPQKOEIH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000038; Organic compounds; Benzenoids; Benzene and substituted derivatives; Sulfanilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019324.txt b/BAFG/MSBNK-BAFG-CSL23111019324.txt index dc1b6b18708..f7ef0ff3ec4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019324.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019324.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=NC=C(C2=NC(=NN21)S(=O)(=O)NC3=C(C=CC=C3F)F)F CH$IUPAC: InChI=1S/C12H8F3N5O3S/c1-23-12-16-5-8(15)10-17-11(18-20(10)12)24(21,22)19-9-6(13)3-2-4-7(9)14/h2-5,19H,1H3 CH$LINK: CAS 145701-23-1 CH$LINK: INCHIKEY QZXATCCPQKOEIH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000038; Organic compounds; Benzenoids; Benzene and substituted derivatives; Sulfanilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019325.txt b/BAFG/MSBNK-BAFG-CSL23111019325.txt index 4276a8de5b2..790cc969fe2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019325.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019325.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=NC=C(C2=NC(=NN21)S(=O)(=O)NC3=C(C=CC=C3F)F)F CH$IUPAC: InChI=1S/C12H8F3N5O3S/c1-23-12-16-5-8(15)10-17-11(18-20(10)12)24(21,22)19-9-6(13)3-2-4-7(9)14/h2-5,19H,1H3 CH$LINK: CAS 145701-23-1 CH$LINK: INCHIKEY QZXATCCPQKOEIH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000038; Organic compounds; Benzenoids; Benzene and substituted derivatives; Sulfanilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019326.txt b/BAFG/MSBNK-BAFG-CSL23111019326.txt index a4a39ca4260..36306ff6a7f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019326.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019326.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=NC=C(C2=NC(=NN21)S(=O)(=O)NC3=C(C=CC=C3F)F)F CH$IUPAC: InChI=1S/C12H8F3N5O3S/c1-23-12-16-5-8(15)10-17-11(18-20(10)12)24(21,22)19-9-6(13)3-2-4-7(9)14/h2-5,19H,1H3 CH$LINK: CAS 145701-23-1 CH$LINK: INCHIKEY QZXATCCPQKOEIH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000038; Organic compounds; Benzenoids; Benzene and substituted derivatives; Sulfanilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019327.txt b/BAFG/MSBNK-BAFG-CSL23111019327.txt index 326dca7e25d..812832ecab3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019327.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019327.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=NC=C(C2=NC(=NN21)S(=O)(=O)NC3=C(C=CC=C3F)F)F CH$IUPAC: InChI=1S/C12H8F3N5O3S/c1-23-12-16-5-8(15)10-17-11(18-20(10)12)24(21,22)19-9-6(13)3-2-4-7(9)14/h2-5,19H,1H3 CH$LINK: CAS 145701-23-1 CH$LINK: INCHIKEY QZXATCCPQKOEIH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000038; Organic compounds; Benzenoids; Benzene and substituted derivatives; Sulfanilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019328.txt b/BAFG/MSBNK-BAFG-CSL23111019328.txt index 94814160258..1e152d701fa 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019328.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019328.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=NC=C(C2=NC(=NN21)S(=O)(=O)NC3=C(C=CC=C3F)F)F CH$IUPAC: InChI=1S/C12H8F3N5O3S/c1-23-12-16-5-8(15)10-17-11(18-20(10)12)24(21,22)19-9-6(13)3-2-4-7(9)14/h2-5,19H,1H3 CH$LINK: CAS 145701-23-1 CH$LINK: INCHIKEY QZXATCCPQKOEIH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000038; Organic compounds; Benzenoids; Benzene and substituted derivatives; Sulfanilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019329.txt b/BAFG/MSBNK-BAFG-CSL23111019329.txt index e8a25de7688..5026f79f512 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019329.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019329.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=NC=C(C2=NC(=NN21)S(=O)(=O)NC3=C(C=CC=C3F)F)F CH$IUPAC: InChI=1S/C12H8F3N5O3S/c1-23-12-16-5-8(15)10-17-11(18-20(10)12)24(21,22)19-9-6(13)3-2-4-7(9)14/h2-5,19H,1H3 CH$LINK: CAS 145701-23-1 CH$LINK: INCHIKEY QZXATCCPQKOEIH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000038; Organic compounds; Benzenoids; Benzene and substituted derivatives; Sulfanilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019330.txt b/BAFG/MSBNK-BAFG-CSL23111019330.txt index 47be0c1e111..18367bfb6d8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019330.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019330.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=NC=C(C2=NC(=NN21)S(=O)(=O)NC3=C(C=CC=C3F)F)F CH$IUPAC: InChI=1S/C12H8F3N5O3S/c1-23-12-16-5-8(15)10-17-11(18-20(10)12)24(21,22)19-9-6(13)3-2-4-7(9)14/h2-5,19H,1H3 CH$LINK: CAS 145701-23-1 CH$LINK: INCHIKEY QZXATCCPQKOEIH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000038; Organic compounds; Benzenoids; Benzene and substituted derivatives; Sulfanilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019331.txt b/BAFG/MSBNK-BAFG-CSL23111019331.txt index 86e4b98ed89..630c435a7c9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019331.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019331.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=NC=C(C2=NC(=NN21)S(=O)(=O)NC3=C(C=CC=C3F)F)F CH$IUPAC: InChI=1S/C12H8F3N5O3S/c1-23-12-16-5-8(15)10-17-11(18-20(10)12)24(21,22)19-9-6(13)3-2-4-7(9)14/h2-5,19H,1H3 CH$LINK: CAS 145701-23-1 CH$LINK: INCHIKEY QZXATCCPQKOEIH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000038; Organic compounds; Benzenoids; Benzene and substituted derivatives; Sulfanilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019332.txt b/BAFG/MSBNK-BAFG-CSL23111019332.txt index f63ac8f1e1c..2f15ad640de 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019332.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019332.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=NC=C(C2=NC(=NN21)S(=O)(=O)NC3=C(C=CC=C3F)F)F CH$IUPAC: InChI=1S/C12H8F3N5O3S/c1-23-12-16-5-8(15)10-17-11(18-20(10)12)24(21,22)19-9-6(13)3-2-4-7(9)14/h2-5,19H,1H3 CH$LINK: CAS 145701-23-1 CH$LINK: INCHIKEY QZXATCCPQKOEIH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000038; Organic compounds; Benzenoids; Benzene and substituted derivatives; Sulfanilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019333.txt b/BAFG/MSBNK-BAFG-CSL23111019333.txt index b4d4c37c4a5..5812deb79a1 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019333.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019333.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=NC=C(C2=NC(=NN21)S(=O)(=O)NC3=C(C=CC=C3F)F)F CH$IUPAC: InChI=1S/C12H8F3N5O3S/c1-23-12-16-5-8(15)10-17-11(18-20(10)12)24(21,22)19-9-6(13)3-2-4-7(9)14/h2-5,19H,1H3 CH$LINK: CAS 145701-23-1 CH$LINK: INCHIKEY QZXATCCPQKOEIH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000038; Organic compounds; Benzenoids; Benzene and substituted derivatives; Sulfanilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019334.txt b/BAFG/MSBNK-BAFG-CSL23111019334.txt index b1e150bd317..0e8111d0026 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019334.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019334.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=NC=C(C2=NC(=NN21)S(=O)(=O)NC3=C(C=CC=C3F)F)F CH$IUPAC: InChI=1S/C12H8F3N5O3S/c1-23-12-16-5-8(15)10-17-11(18-20(10)12)24(21,22)19-9-6(13)3-2-4-7(9)14/h2-5,19H,1H3 CH$LINK: CAS 145701-23-1 CH$LINK: INCHIKEY QZXATCCPQKOEIH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000038; Organic compounds; Benzenoids; Benzene and substituted derivatives; Sulfanilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019335.txt b/BAFG/MSBNK-BAFG-CSL23111019335.txt index 07bcbc1903f..22d439f21e1 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019335.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019335.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=NC=C(C2=NC(=NN21)S(=O)(=O)NC3=C(C=CC=C3F)F)F CH$IUPAC: InChI=1S/C12H8F3N5O3S/c1-23-12-16-5-8(15)10-17-11(18-20(10)12)24(21,22)19-9-6(13)3-2-4-7(9)14/h2-5,19H,1H3 CH$LINK: CAS 145701-23-1 CH$LINK: INCHIKEY QZXATCCPQKOEIH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000038; Organic compounds; Benzenoids; Benzene and substituted derivatives; Sulfanilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019336.txt b/BAFG/MSBNK-BAFG-CSL23111019336.txt index 2d346643d95..ea6c51fe20c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019336.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019336.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=NC=C(C2=NC(=NN21)S(=O)(=O)NC3=C(C=CC=C3F)F)F CH$IUPAC: InChI=1S/C12H8F3N5O3S/c1-23-12-16-5-8(15)10-17-11(18-20(10)12)24(21,22)19-9-6(13)3-2-4-7(9)14/h2-5,19H,1H3 CH$LINK: CAS 145701-23-1 CH$LINK: INCHIKEY QZXATCCPQKOEIH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000038; Organic compounds; Benzenoids; Benzene and substituted derivatives; Sulfanilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019337.txt b/BAFG/MSBNK-BAFG-CSL23111019337.txt index 793ebd842bd..e3ff7687ec5 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019337.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019337.txt @@ -14,6 +14,7 @@ CH$SMILES: CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(C=C4)O CH$IUPAC: InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-13,17,20H,7-9H2,1-2H3 CH$LINK: CAS 76-57-3 CH$LINK: INCHIKEY OROGSEYTTFOCAN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000058; Organic compounds; Alkaloids and derivatives; Morphinans AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019338.txt b/BAFG/MSBNK-BAFG-CSL23111019338.txt index da34a0944c8..0ced6039d50 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019338.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019338.txt @@ -14,6 +14,7 @@ CH$SMILES: CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(C=C4)O CH$IUPAC: InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-13,17,20H,7-9H2,1-2H3 CH$LINK: CAS 76-57-3 CH$LINK: INCHIKEY OROGSEYTTFOCAN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000058; Organic compounds; Alkaloids and derivatives; Morphinans AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019339.txt b/BAFG/MSBNK-BAFG-CSL23111019339.txt index 46e5860a8f9..0f4115ca67b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019339.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019339.txt @@ -14,6 +14,7 @@ CH$SMILES: CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(C=C4)O CH$IUPAC: InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-13,17,20H,7-9H2,1-2H3 CH$LINK: CAS 76-57-3 CH$LINK: INCHIKEY OROGSEYTTFOCAN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000058; Organic compounds; Alkaloids and derivatives; Morphinans AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019340.txt b/BAFG/MSBNK-BAFG-CSL23111019340.txt index 63da74ff2a3..93740b651dc 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019340.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019340.txt @@ -14,6 +14,7 @@ CH$SMILES: CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(C=C4)O CH$IUPAC: InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-13,17,20H,7-9H2,1-2H3 CH$LINK: CAS 76-57-3 CH$LINK: INCHIKEY OROGSEYTTFOCAN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000058; Organic compounds; Alkaloids and derivatives; Morphinans AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019341.txt b/BAFG/MSBNK-BAFG-CSL23111019341.txt index e3c6fa2d281..175316a4cb1 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019341.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019341.txt @@ -14,6 +14,7 @@ CH$SMILES: CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(C=C4)O CH$IUPAC: InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-13,17,20H,7-9H2,1-2H3 CH$LINK: CAS 76-57-3 CH$LINK: INCHIKEY OROGSEYTTFOCAN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000058; Organic compounds; Alkaloids and derivatives; Morphinans AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019342.txt b/BAFG/MSBNK-BAFG-CSL23111019342.txt index ac512329311..afa566eb402 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019342.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019342.txt @@ -14,6 +14,7 @@ CH$SMILES: CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(C=C4)O CH$IUPAC: InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-13,17,20H,7-9H2,1-2H3 CH$LINK: CAS 76-57-3 CH$LINK: INCHIKEY OROGSEYTTFOCAN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000058; Organic compounds; Alkaloids and derivatives; Morphinans AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019343.txt b/BAFG/MSBNK-BAFG-CSL23111019343.txt index ce0f5bcf4fb..e78dce86073 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019343.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019343.txt @@ -14,6 +14,7 @@ CH$SMILES: CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(C=C4)O CH$IUPAC: InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-13,17,20H,7-9H2,1-2H3 CH$LINK: CAS 76-57-3 CH$LINK: INCHIKEY OROGSEYTTFOCAN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000058; Organic compounds; Alkaloids and derivatives; Morphinans AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019344.txt b/BAFG/MSBNK-BAFG-CSL23111019344.txt index 20bd5a81f8c..8ddc8603ccd 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019344.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019344.txt @@ -14,6 +14,7 @@ CH$SMILES: CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(C=C4)O CH$IUPAC: InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-13,17,20H,7-9H2,1-2H3 CH$LINK: CAS 76-57-3 CH$LINK: INCHIKEY OROGSEYTTFOCAN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000058; Organic compounds; Alkaloids and derivatives; Morphinans AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019345.txt b/BAFG/MSBNK-BAFG-CSL23111019345.txt index c7ebd7165c0..a2e0a1eccfc 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019345.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019345.txt @@ -14,6 +14,7 @@ CH$SMILES: CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(C=C4)O CH$IUPAC: InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-13,17,20H,7-9H2,1-2H3 CH$LINK: CAS 76-57-3 CH$LINK: INCHIKEY OROGSEYTTFOCAN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000058; Organic compounds; Alkaloids and derivatives; Morphinans AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019346.txt b/BAFG/MSBNK-BAFG-CSL23111019346.txt index 46f7e883334..375d2a6d7be 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019346.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019346.txt @@ -14,6 +14,7 @@ CH$SMILES: CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(C=C4)O CH$IUPAC: InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-13,17,20H,7-9H2,1-2H3 CH$LINK: CAS 76-57-3 CH$LINK: INCHIKEY OROGSEYTTFOCAN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000058; Organic compounds; Alkaloids and derivatives; Morphinans AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019347.txt b/BAFG/MSBNK-BAFG-CSL23111019347.txt index 3edf9ecbdd8..c61d02f5670 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019347.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019347.txt @@ -14,6 +14,7 @@ CH$SMILES: CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(C=C4)O CH$IUPAC: InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-13,17,20H,7-9H2,1-2H3 CH$LINK: CAS 76-57-3 CH$LINK: INCHIKEY OROGSEYTTFOCAN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000058; Organic compounds; Alkaloids and derivatives; Morphinans AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019348.txt b/BAFG/MSBNK-BAFG-CSL23111019348.txt index fee5b4fc181..6cc43a6281f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019348.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019348.txt @@ -14,6 +14,7 @@ CH$SMILES: CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(C=C4)O CH$IUPAC: InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-13,17,20H,7-9H2,1-2H3 CH$LINK: CAS 76-57-3 CH$LINK: INCHIKEY OROGSEYTTFOCAN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000058; Organic compounds; Alkaloids and derivatives; Morphinans AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019349.txt b/BAFG/MSBNK-BAFG-CSL23111019349.txt index f2d4ee68571..d4fa09db353 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019349.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019349.txt @@ -14,6 +14,7 @@ CH$SMILES: CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(C=C4)O CH$IUPAC: InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-13,17,20H,7-9H2,1-2H3 CH$LINK: CAS 76-57-3 CH$LINK: INCHIKEY OROGSEYTTFOCAN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000058; Organic compounds; Alkaloids and derivatives; Morphinans AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019350.txt b/BAFG/MSBNK-BAFG-CSL23111019350.txt index 02ad975a4ce..b135c51265d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019350.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019350.txt @@ -14,6 +14,7 @@ CH$SMILES: CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(C=C4)O CH$IUPAC: InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-13,17,20H,7-9H2,1-2H3 CH$LINK: CAS 76-57-3 CH$LINK: INCHIKEY OROGSEYTTFOCAN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000058; Organic compounds; Alkaloids and derivatives; Morphinans AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019351.txt b/BAFG/MSBNK-BAFG-CSL23111019351.txt index f5d33db3d23..2180b99dba8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019351.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019351.txt @@ -14,6 +14,7 @@ CH$SMILES: CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(C=C4)O CH$IUPAC: InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-13,17,20H,7-9H2,1-2H3 CH$LINK: CAS 76-57-3 CH$LINK: INCHIKEY OROGSEYTTFOCAN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000058; Organic compounds; Alkaloids and derivatives; Morphinans AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019352.txt b/BAFG/MSBNK-BAFG-CSL23111019352.txt index 0761941ff89..1a538084c6a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019352.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019352.txt @@ -14,6 +14,7 @@ CH$SMILES: CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(C=C4)O CH$IUPAC: InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-13,17,20H,7-9H2,1-2H3 CH$LINK: CAS 76-57-3 CH$LINK: INCHIKEY OROGSEYTTFOCAN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000058; Organic compounds; Alkaloids and derivatives; Morphinans AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019353.txt b/BAFG/MSBNK-BAFG-CSL23111019353.txt index dcf413ac0e1..c52822f9ad0 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019353.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019353.txt @@ -14,6 +14,7 @@ CH$SMILES: CCOC(=O)C1C2CCC(N2C)CC1O CH$IUPAC: InChI=1S/C11H19NO3/c1-3-15-11(14)10-8-5-4-7(12(8)2)6-9(10)13/h7-10,13H,3-6H2,1-2H3 CH$LINK: CAS 70939-97-8 CH$LINK: INCHIKEY ABDMBNAKYBUEEX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000492; Organic compounds; Alkaloids and derivatives; Tropane alkaloids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019354.txt b/BAFG/MSBNK-BAFG-CSL23111019354.txt index c3a25edfc1f..95bfe61a73c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019354.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019354.txt @@ -14,6 +14,7 @@ CH$SMILES: CCOC(=O)C1C2CCC(N2C)CC1O CH$IUPAC: InChI=1S/C11H19NO3/c1-3-15-11(14)10-8-5-4-7(12(8)2)6-9(10)13/h7-10,13H,3-6H2,1-2H3 CH$LINK: CAS 70939-97-8 CH$LINK: INCHIKEY ABDMBNAKYBUEEX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000492; Organic compounds; Alkaloids and derivatives; Tropane alkaloids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019355.txt b/BAFG/MSBNK-BAFG-CSL23111019355.txt index 008d0e18d56..d2ced6652bf 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019355.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019355.txt @@ -14,6 +14,7 @@ CH$SMILES: CCOC(=O)C1C2CCC(N2C)CC1O CH$IUPAC: InChI=1S/C11H19NO3/c1-3-15-11(14)10-8-5-4-7(12(8)2)6-9(10)13/h7-10,13H,3-6H2,1-2H3 CH$LINK: CAS 70939-97-8 CH$LINK: INCHIKEY ABDMBNAKYBUEEX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000492; Organic compounds; Alkaloids and derivatives; Tropane alkaloids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019356.txt b/BAFG/MSBNK-BAFG-CSL23111019356.txt index 08fa96af447..bb760f7f087 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019356.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019356.txt @@ -14,6 +14,7 @@ CH$SMILES: CCOC(=O)C1C2CCC(N2C)CC1O CH$IUPAC: InChI=1S/C11H19NO3/c1-3-15-11(14)10-8-5-4-7(12(8)2)6-9(10)13/h7-10,13H,3-6H2,1-2H3 CH$LINK: CAS 70939-97-8 CH$LINK: INCHIKEY ABDMBNAKYBUEEX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000492; Organic compounds; Alkaloids and derivatives; Tropane alkaloids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019357.txt b/BAFG/MSBNK-BAFG-CSL23111019357.txt index 0ed2b1f63a6..f689123ed26 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019357.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019357.txt @@ -14,6 +14,7 @@ CH$SMILES: CCOC(=O)C1C2CCC(N2C)CC1O CH$IUPAC: InChI=1S/C11H19NO3/c1-3-15-11(14)10-8-5-4-7(12(8)2)6-9(10)13/h7-10,13H,3-6H2,1-2H3 CH$LINK: CAS 70939-97-8 CH$LINK: INCHIKEY ABDMBNAKYBUEEX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000492; Organic compounds; Alkaloids and derivatives; Tropane alkaloids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019358.txt b/BAFG/MSBNK-BAFG-CSL23111019358.txt index 3552da36c6f..e2ab2556ff5 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019358.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019358.txt @@ -14,6 +14,7 @@ CH$SMILES: CCOC(=O)C1C2CCC(N2C)CC1O CH$IUPAC: InChI=1S/C11H19NO3/c1-3-15-11(14)10-8-5-4-7(12(8)2)6-9(10)13/h7-10,13H,3-6H2,1-2H3 CH$LINK: CAS 70939-97-8 CH$LINK: INCHIKEY ABDMBNAKYBUEEX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000492; Organic compounds; Alkaloids and derivatives; Tropane alkaloids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019359.txt b/BAFG/MSBNK-BAFG-CSL23111019359.txt index 273e6915f7d..4a2afcacd34 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019359.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019359.txt @@ -14,6 +14,7 @@ CH$SMILES: CCOC(=O)C1C2CCC(N2C)CC1O CH$IUPAC: InChI=1S/C11H19NO3/c1-3-15-11(14)10-8-5-4-7(12(8)2)6-9(10)13/h7-10,13H,3-6H2,1-2H3 CH$LINK: CAS 70939-97-8 CH$LINK: INCHIKEY ABDMBNAKYBUEEX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000492; Organic compounds; Alkaloids and derivatives; Tropane alkaloids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019360.txt b/BAFG/MSBNK-BAFG-CSL23111019360.txt index dd9a5f5006a..52c9a4973dd 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019360.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019360.txt @@ -14,6 +14,7 @@ CH$SMILES: CCOC(=O)C1C2CCC(N2C)CC1O CH$IUPAC: InChI=1S/C11H19NO3/c1-3-15-11(14)10-8-5-4-7(12(8)2)6-9(10)13/h7-10,13H,3-6H2,1-2H3 CH$LINK: CAS 70939-97-8 CH$LINK: INCHIKEY ABDMBNAKYBUEEX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000492; Organic compounds; Alkaloids and derivatives; Tropane alkaloids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019361.txt b/BAFG/MSBNK-BAFG-CSL23111019361.txt index b72579b8876..fae75f8ffaa 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019361.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019361.txt @@ -14,6 +14,7 @@ CH$SMILES: CCOC(=O)C1C2CCC(N2C)CC1O CH$IUPAC: InChI=1S/C11H19NO3/c1-3-15-11(14)10-8-5-4-7(12(8)2)6-9(10)13/h7-10,13H,3-6H2,1-2H3 CH$LINK: CAS 70939-97-8 CH$LINK: INCHIKEY ABDMBNAKYBUEEX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000492; Organic compounds; Alkaloids and derivatives; Tropane alkaloids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019362.txt b/BAFG/MSBNK-BAFG-CSL23111019362.txt index 7ac80ea78f4..bc203cb940c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019362.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019362.txt @@ -14,6 +14,7 @@ CH$SMILES: CCOC(=O)C1C2CCC(N2C)CC1O CH$IUPAC: InChI=1S/C11H19NO3/c1-3-15-11(14)10-8-5-4-7(12(8)2)6-9(10)13/h7-10,13H,3-6H2,1-2H3 CH$LINK: CAS 70939-97-8 CH$LINK: INCHIKEY ABDMBNAKYBUEEX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000492; Organic compounds; Alkaloids and derivatives; Tropane alkaloids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019363.txt b/BAFG/MSBNK-BAFG-CSL23111019363.txt index a06c28ee0a5..933128ff247 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019363.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019363.txt @@ -14,6 +14,7 @@ CH$SMILES: CCOC(=O)C1C2CCC(N2C)CC1O CH$IUPAC: InChI=1S/C11H19NO3/c1-3-15-11(14)10-8-5-4-7(12(8)2)6-9(10)13/h7-10,13H,3-6H2,1-2H3 CH$LINK: CAS 70939-97-8 CH$LINK: INCHIKEY ABDMBNAKYBUEEX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000492; Organic compounds; Alkaloids and derivatives; Tropane alkaloids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019364.txt b/BAFG/MSBNK-BAFG-CSL23111019364.txt index cf76202db15..16f6f67a96c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019364.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019364.txt @@ -14,6 +14,7 @@ CH$SMILES: CCOC(=O)C1C2CCC(N2C)CC1O CH$IUPAC: InChI=1S/C11H19NO3/c1-3-15-11(14)10-8-5-4-7(12(8)2)6-9(10)13/h7-10,13H,3-6H2,1-2H3 CH$LINK: CAS 70939-97-8 CH$LINK: INCHIKEY ABDMBNAKYBUEEX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000492; Organic compounds; Alkaloids and derivatives; Tropane alkaloids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019365.txt b/BAFG/MSBNK-BAFG-CSL23111019365.txt index 0a0021bba71..52bd20a6df5 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019365.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019365.txt @@ -14,6 +14,7 @@ CH$SMILES: CCOC(=O)C1C2CCC(N2C)CC1O CH$IUPAC: InChI=1S/C11H19NO3/c1-3-15-11(14)10-8-5-4-7(12(8)2)6-9(10)13/h7-10,13H,3-6H2,1-2H3 CH$LINK: CAS 70939-97-8 CH$LINK: INCHIKEY ABDMBNAKYBUEEX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000492; Organic compounds; Alkaloids and derivatives; Tropane alkaloids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019366.txt b/BAFG/MSBNK-BAFG-CSL23111019366.txt index a710b995335..0127bfd2fa5 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019366.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019366.txt @@ -14,6 +14,7 @@ CH$SMILES: CCOC(=O)C1C2CCC(N2C)CC1O CH$IUPAC: InChI=1S/C11H19NO3/c1-3-15-11(14)10-8-5-4-7(12(8)2)6-9(10)13/h7-10,13H,3-6H2,1-2H3 CH$LINK: CAS 70939-97-8 CH$LINK: INCHIKEY ABDMBNAKYBUEEX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000492; Organic compounds; Alkaloids and derivatives; Tropane alkaloids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019367.txt b/BAFG/MSBNK-BAFG-CSL23111019367.txt index 7f26c89898c..863232aea89 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019367.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019367.txt @@ -14,6 +14,7 @@ CH$SMILES: CCOC(=O)C1C2CCC(N2C)CC1O CH$IUPAC: InChI=1S/C11H19NO3/c1-3-15-11(14)10-8-5-4-7(12(8)2)6-9(10)13/h7-10,13H,3-6H2,1-2H3 CH$LINK: CAS 70939-97-8 CH$LINK: INCHIKEY ABDMBNAKYBUEEX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000492; Organic compounds; Alkaloids and derivatives; Tropane alkaloids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111019368.txt b/BAFG/MSBNK-BAFG-CSL23111019368.txt index 371fda624e2..bcfef5627fe 100644 --- a/BAFG/MSBNK-BAFG-CSL23111019368.txt +++ b/BAFG/MSBNK-BAFG-CSL23111019368.txt @@ -14,6 +14,7 @@ CH$SMILES: CCOC(=O)C1C2CCC(N2C)CC1O CH$IUPAC: InChI=1S/C11H19NO3/c1-3-15-11(14)10-8-5-4-7(12(8)2)6-9(10)13/h7-10,13H,3-6H2,1-2H3 CH$LINK: CAS 70939-97-8 CH$LINK: INCHIKEY ABDMBNAKYBUEEX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000492; Organic compounds; Alkaloids and derivatives; Tropane alkaloids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111026966.txt b/BAFG/MSBNK-BAFG-CSL23111026966.txt index 3f7893af19b..fd95d14e241 100644 --- a/BAFG/MSBNK-BAFG-CSL23111026966.txt +++ b/BAFG/MSBNK-BAFG-CSL23111026966.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=C(C=C(C(=C1Cl)OCC(=O)O)Cl)Cl CH$IUPAC: InChI=1S/C8H5Cl3O3/c9-4-1-5(10)8(6(11)2-4)14-3-7(12)13/h1-2H,3H2,(H,12,13) CH$LINK: CAS 575-89-3 CH$LINK: INCHIKEY KZDCLQBOHGBWOI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000417; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenoxyacetic acid derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111026967.txt b/BAFG/MSBNK-BAFG-CSL23111026967.txt index 4e58d71efce..fb1b6fffab8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111026967.txt +++ b/BAFG/MSBNK-BAFG-CSL23111026967.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=C(C=C(C(=C1Cl)OCC(=O)O)Cl)Cl CH$IUPAC: InChI=1S/C8H5Cl3O3/c9-4-1-5(10)8(6(11)2-4)14-3-7(12)13/h1-2H,3H2,(H,12,13) CH$LINK: CAS 575-89-3 CH$LINK: INCHIKEY KZDCLQBOHGBWOI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000417; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenoxyacetic acid derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111026968.txt b/BAFG/MSBNK-BAFG-CSL23111026968.txt index 55561ce2621..5fc92cf1a3d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111026968.txt +++ b/BAFG/MSBNK-BAFG-CSL23111026968.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=C(C=C(C(=C1Cl)OCC(=O)O)Cl)Cl CH$IUPAC: InChI=1S/C8H5Cl3O3/c9-4-1-5(10)8(6(11)2-4)14-3-7(12)13/h1-2H,3H2,(H,12,13) CH$LINK: CAS 575-89-3 CH$LINK: INCHIKEY KZDCLQBOHGBWOI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000417; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenoxyacetic acid derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111026969.txt b/BAFG/MSBNK-BAFG-CSL23111026969.txt index fe154f6d019..aa5917acbfb 100644 --- a/BAFG/MSBNK-BAFG-CSL23111026969.txt +++ b/BAFG/MSBNK-BAFG-CSL23111026969.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=C(C=C(C(=C1Cl)OCC(=O)O)Cl)Cl CH$IUPAC: InChI=1S/C8H5Cl3O3/c9-4-1-5(10)8(6(11)2-4)14-3-7(12)13/h1-2H,3H2,(H,12,13) CH$LINK: CAS 575-89-3 CH$LINK: INCHIKEY KZDCLQBOHGBWOI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000417; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenoxyacetic acid derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111026970.txt b/BAFG/MSBNK-BAFG-CSL23111026970.txt index 3eec613afb5..0af0a9ed0df 100644 --- a/BAFG/MSBNK-BAFG-CSL23111026970.txt +++ b/BAFG/MSBNK-BAFG-CSL23111026970.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=C(C=C(C(=C1Cl)OCC(=O)O)Cl)Cl CH$IUPAC: InChI=1S/C8H5Cl3O3/c9-4-1-5(10)8(6(11)2-4)14-3-7(12)13/h1-2H,3H2,(H,12,13) CH$LINK: CAS 575-89-3 CH$LINK: INCHIKEY KZDCLQBOHGBWOI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000417; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenoxyacetic acid derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111026971.txt b/BAFG/MSBNK-BAFG-CSL23111026971.txt index 8ebeca5d999..c7b119988e3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111026971.txt +++ b/BAFG/MSBNK-BAFG-CSL23111026971.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=C(C=C(C(=C1Cl)OCC(=O)O)Cl)Cl CH$IUPAC: InChI=1S/C8H5Cl3O3/c9-4-1-5(10)8(6(11)2-4)14-3-7(12)13/h1-2H,3H2,(H,12,13) CH$LINK: CAS 575-89-3 CH$LINK: INCHIKEY KZDCLQBOHGBWOI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000417; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenoxyacetic acid derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111026972.txt b/BAFG/MSBNK-BAFG-CSL23111026972.txt index cf7acbc45d7..6cf345a5b36 100644 --- a/BAFG/MSBNK-BAFG-CSL23111026972.txt +++ b/BAFG/MSBNK-BAFG-CSL23111026972.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=C(C=C(C(=C1Cl)OCC(=O)O)Cl)Cl CH$IUPAC: InChI=1S/C8H5Cl3O3/c9-4-1-5(10)8(6(11)2-4)14-3-7(12)13/h1-2H,3H2,(H,12,13) CH$LINK: CAS 575-89-3 CH$LINK: INCHIKEY KZDCLQBOHGBWOI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000417; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenoxyacetic acid derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111026973.txt b/BAFG/MSBNK-BAFG-CSL23111026973.txt index 190512a3f13..fe30f743faa 100644 --- a/BAFG/MSBNK-BAFG-CSL23111026973.txt +++ b/BAFG/MSBNK-BAFG-CSL23111026973.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=C(C=C(C(=C1Cl)OCC(=O)O)Cl)Cl CH$IUPAC: InChI=1S/C8H5Cl3O3/c9-4-1-5(10)8(6(11)2-4)14-3-7(12)13/h1-2H,3H2,(H,12,13) CH$LINK: CAS 575-89-3 CH$LINK: INCHIKEY KZDCLQBOHGBWOI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000417; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenoxyacetic acid derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111026974.txt b/BAFG/MSBNK-BAFG-CSL23111026974.txt index f0b60e1f66f..649564870e4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111026974.txt +++ b/BAFG/MSBNK-BAFG-CSL23111026974.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=C(C=C(C(=C1Cl)OCC(=O)O)Cl)Cl CH$IUPAC: InChI=1S/C8H5Cl3O3/c9-4-1-5(10)8(6(11)2-4)14-3-7(12)13/h1-2H,3H2,(H,12,13) CH$LINK: CAS 575-89-3 CH$LINK: INCHIKEY KZDCLQBOHGBWOI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000417; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenoxyacetic acid derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111026975.txt b/BAFG/MSBNK-BAFG-CSL23111026975.txt index eaa5517fae8..a7dd134bb7d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111026975.txt +++ b/BAFG/MSBNK-BAFG-CSL23111026975.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=C(C=C(C(=C1Cl)OCC(=O)O)Cl)Cl CH$IUPAC: InChI=1S/C8H5Cl3O3/c9-4-1-5(10)8(6(11)2-4)14-3-7(12)13/h1-2H,3H2,(H,12,13) CH$LINK: CAS 575-89-3 CH$LINK: INCHIKEY KZDCLQBOHGBWOI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000417; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenoxyacetic acid derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111026976.txt b/BAFG/MSBNK-BAFG-CSL23111026976.txt index 895d2a01693..08649a52036 100644 --- a/BAFG/MSBNK-BAFG-CSL23111026976.txt +++ b/BAFG/MSBNK-BAFG-CSL23111026976.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=C(C=C(C(=C1Cl)OCC(=O)O)Cl)Cl CH$IUPAC: InChI=1S/C8H5Cl3O3/c9-4-1-5(10)8(6(11)2-4)14-3-7(12)13/h1-2H,3H2,(H,12,13) CH$LINK: CAS 575-89-3 CH$LINK: INCHIKEY KZDCLQBOHGBWOI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000417; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenoxyacetic acid derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111026977.txt b/BAFG/MSBNK-BAFG-CSL23111026977.txt index 8f647c88770..1a070303292 100644 --- a/BAFG/MSBNK-BAFG-CSL23111026977.txt +++ b/BAFG/MSBNK-BAFG-CSL23111026977.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=C(C=C(C(=C1Cl)OCC(=O)O)Cl)Cl CH$IUPAC: InChI=1S/C8H5Cl3O3/c9-4-1-5(10)8(6(11)2-4)14-3-7(12)13/h1-2H,3H2,(H,12,13) CH$LINK: CAS 575-89-3 CH$LINK: INCHIKEY KZDCLQBOHGBWOI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000417; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenoxyacetic acid derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111026978.txt b/BAFG/MSBNK-BAFG-CSL23111026978.txt index 6afc6df8c66..3dad14c3fb2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111026978.txt +++ b/BAFG/MSBNK-BAFG-CSL23111026978.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=C(C=C(C(=C1Cl)OCC(=O)O)Cl)Cl CH$IUPAC: InChI=1S/C8H5Cl3O3/c9-4-1-5(10)8(6(11)2-4)14-3-7(12)13/h1-2H,3H2,(H,12,13) CH$LINK: CAS 575-89-3 CH$LINK: INCHIKEY KZDCLQBOHGBWOI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000417; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenoxyacetic acid derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111026979.txt b/BAFG/MSBNK-BAFG-CSL23111026979.txt index 59408e4d1da..92ea0f92c5c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111026979.txt +++ b/BAFG/MSBNK-BAFG-CSL23111026979.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=C(C=C(C(=C1Cl)OCC(=O)O)Cl)Cl CH$IUPAC: InChI=1S/C8H5Cl3O3/c9-4-1-5(10)8(6(11)2-4)14-3-7(12)13/h1-2H,3H2,(H,12,13) CH$LINK: CAS 575-89-3 CH$LINK: INCHIKEY KZDCLQBOHGBWOI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000417; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenoxyacetic acid derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111026980.txt b/BAFG/MSBNK-BAFG-CSL23111026980.txt index ef147f2022a..6bb58c6295b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111026980.txt +++ b/BAFG/MSBNK-BAFG-CSL23111026980.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=C(C=C(C(=C1Cl)OCC(=O)O)Cl)Cl CH$IUPAC: InChI=1S/C8H5Cl3O3/c9-4-1-5(10)8(6(11)2-4)14-3-7(12)13/h1-2H,3H2,(H,12,13) CH$LINK: CAS 575-89-3 CH$LINK: INCHIKEY KZDCLQBOHGBWOI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000417; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenoxyacetic acid derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111026981.txt b/BAFG/MSBNK-BAFG-CSL23111026981.txt index b255772ffbf..2fc10eb3450 100644 --- a/BAFG/MSBNK-BAFG-CSL23111026981.txt +++ b/BAFG/MSBNK-BAFG-CSL23111026981.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=C(C=C(C(=C1Cl)OCC(=O)O)Cl)Cl CH$IUPAC: InChI=1S/C8H5Cl3O3/c9-4-1-5(10)8(6(11)2-4)14-3-7(12)13/h1-2H,3H2,(H,12,13) CH$LINK: CAS 575-89-3 CH$LINK: INCHIKEY KZDCLQBOHGBWOI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000417; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenoxyacetic acid derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111026982.txt b/BAFG/MSBNK-BAFG-CSL23111026982.txt index 41590c27714..a4fee2d0bbe 100644 --- a/BAFG/MSBNK-BAFG-CSL23111026982.txt +++ b/BAFG/MSBNK-BAFG-CSL23111026982.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=C(C(=C1)Cl)OCC(=O)O)Cl CH$IUPAC: InChI=1S/C8H6Cl2O3/c9-5-2-1-3-6(10)8(5)13-4-7(11)12/h1-3H,4H2,(H,11,12) CH$LINK: CAS 575-90-6 CH$LINK: INCHIKEY KHZWIIFEFQBNKL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000417; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenoxyacetic acid derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111026983.txt b/BAFG/MSBNK-BAFG-CSL23111026983.txt index ff4999ff3d4..f56bbeddb5e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111026983.txt +++ b/BAFG/MSBNK-BAFG-CSL23111026983.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=C(C(=C1)Cl)OCC(=O)O)Cl CH$IUPAC: InChI=1S/C8H6Cl2O3/c9-5-2-1-3-6(10)8(5)13-4-7(11)12/h1-3H,4H2,(H,11,12) CH$LINK: CAS 575-90-6 CH$LINK: INCHIKEY KHZWIIFEFQBNKL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000417; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenoxyacetic acid derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111026984.txt b/BAFG/MSBNK-BAFG-CSL23111026984.txt index 7685ebf42d5..8904cc67b25 100644 --- a/BAFG/MSBNK-BAFG-CSL23111026984.txt +++ b/BAFG/MSBNK-BAFG-CSL23111026984.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=C(C(=C1)Cl)OCC(=O)O)Cl CH$IUPAC: InChI=1S/C8H6Cl2O3/c9-5-2-1-3-6(10)8(5)13-4-7(11)12/h1-3H,4H2,(H,11,12) CH$LINK: CAS 575-90-6 CH$LINK: INCHIKEY KHZWIIFEFQBNKL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000417; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenoxyacetic acid derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111026985.txt b/BAFG/MSBNK-BAFG-CSL23111026985.txt index c65a295be47..9182cd13299 100644 --- a/BAFG/MSBNK-BAFG-CSL23111026985.txt +++ b/BAFG/MSBNK-BAFG-CSL23111026985.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=C(C(=C1)Cl)OCC(=O)O)Cl CH$IUPAC: InChI=1S/C8H6Cl2O3/c9-5-2-1-3-6(10)8(5)13-4-7(11)12/h1-3H,4H2,(H,11,12) CH$LINK: CAS 575-90-6 CH$LINK: INCHIKEY KHZWIIFEFQBNKL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000417; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenoxyacetic acid derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111026986.txt b/BAFG/MSBNK-BAFG-CSL23111026986.txt index 410c9a99b73..6aeb4d8a7c0 100644 --- a/BAFG/MSBNK-BAFG-CSL23111026986.txt +++ b/BAFG/MSBNK-BAFG-CSL23111026986.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=C(C(=C1)Cl)OCC(=O)O)Cl CH$IUPAC: InChI=1S/C8H6Cl2O3/c9-5-2-1-3-6(10)8(5)13-4-7(11)12/h1-3H,4H2,(H,11,12) CH$LINK: CAS 575-90-6 CH$LINK: INCHIKEY KHZWIIFEFQBNKL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000417; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenoxyacetic acid derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111026987.txt b/BAFG/MSBNK-BAFG-CSL23111026987.txt index a00cb83e9de..02a8b2c46a4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111026987.txt +++ b/BAFG/MSBNK-BAFG-CSL23111026987.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=C(C(=C1)Cl)OCC(=O)O)Cl CH$IUPAC: InChI=1S/C8H6Cl2O3/c9-5-2-1-3-6(10)8(5)13-4-7(11)12/h1-3H,4H2,(H,11,12) CH$LINK: CAS 575-90-6 CH$LINK: INCHIKEY KHZWIIFEFQBNKL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000417; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenoxyacetic acid derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111026988.txt b/BAFG/MSBNK-BAFG-CSL23111026988.txt index 5a6c837a362..f2ce846873b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111026988.txt +++ b/BAFG/MSBNK-BAFG-CSL23111026988.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=C(C(=C1)Cl)OCC(=O)O)Cl CH$IUPAC: InChI=1S/C8H6Cl2O3/c9-5-2-1-3-6(10)8(5)13-4-7(11)12/h1-3H,4H2,(H,11,12) CH$LINK: CAS 575-90-6 CH$LINK: INCHIKEY KHZWIIFEFQBNKL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000417; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenoxyacetic acid derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111026989.txt b/BAFG/MSBNK-BAFG-CSL23111026989.txt index 90253b1221f..998721115ad 100644 --- a/BAFG/MSBNK-BAFG-CSL23111026989.txt +++ b/BAFG/MSBNK-BAFG-CSL23111026989.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=C(C(=C1)Cl)OCC(=O)O)Cl CH$IUPAC: InChI=1S/C8H6Cl2O3/c9-5-2-1-3-6(10)8(5)13-4-7(11)12/h1-3H,4H2,(H,11,12) CH$LINK: CAS 575-90-6 CH$LINK: INCHIKEY KHZWIIFEFQBNKL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000417; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenoxyacetic acid derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111026990.txt b/BAFG/MSBNK-BAFG-CSL23111026990.txt index e452284f747..cede55d0286 100644 --- a/BAFG/MSBNK-BAFG-CSL23111026990.txt +++ b/BAFG/MSBNK-BAFG-CSL23111026990.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=C(C(=C1)Cl)OCC(=O)O)Cl CH$IUPAC: InChI=1S/C8H6Cl2O3/c9-5-2-1-3-6(10)8(5)13-4-7(11)12/h1-3H,4H2,(H,11,12) CH$LINK: CAS 575-90-6 CH$LINK: INCHIKEY KHZWIIFEFQBNKL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000417; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenoxyacetic acid derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111026991.txt b/BAFG/MSBNK-BAFG-CSL23111026991.txt index 092901646e5..dcb25cb5720 100644 --- a/BAFG/MSBNK-BAFG-CSL23111026991.txt +++ b/BAFG/MSBNK-BAFG-CSL23111026991.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=C(C(=C1)Cl)OCC(=O)O)Cl CH$IUPAC: InChI=1S/C8H6Cl2O3/c9-5-2-1-3-6(10)8(5)13-4-7(11)12/h1-3H,4H2,(H,11,12) CH$LINK: CAS 575-90-6 CH$LINK: INCHIKEY KHZWIIFEFQBNKL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000417; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenoxyacetic acid derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111026992.txt b/BAFG/MSBNK-BAFG-CSL23111026992.txt index a9eede7a532..4978ca0c227 100644 --- a/BAFG/MSBNK-BAFG-CSL23111026992.txt +++ b/BAFG/MSBNK-BAFG-CSL23111026992.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=C(C(=C1)Cl)OCC(=O)O)Cl CH$IUPAC: InChI=1S/C8H6Cl2O3/c9-5-2-1-3-6(10)8(5)13-4-7(11)12/h1-3H,4H2,(H,11,12) CH$LINK: CAS 575-90-6 CH$LINK: INCHIKEY KHZWIIFEFQBNKL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000417; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenoxyacetic acid derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111026993.txt b/BAFG/MSBNK-BAFG-CSL23111026993.txt index 45eeda393ba..a8f7da3d702 100644 --- a/BAFG/MSBNK-BAFG-CSL23111026993.txt +++ b/BAFG/MSBNK-BAFG-CSL23111026993.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=C(C(=C1)Cl)OCC(=O)O)Cl CH$IUPAC: InChI=1S/C8H6Cl2O3/c9-5-2-1-3-6(10)8(5)13-4-7(11)12/h1-3H,4H2,(H,11,12) CH$LINK: CAS 575-90-6 CH$LINK: INCHIKEY KHZWIIFEFQBNKL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000417; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenoxyacetic acid derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111026994.txt b/BAFG/MSBNK-BAFG-CSL23111026994.txt index 452f9c6375a..b77502589aa 100644 --- a/BAFG/MSBNK-BAFG-CSL23111026994.txt +++ b/BAFG/MSBNK-BAFG-CSL23111026994.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=C(C(=C1)Cl)OCC(=O)O)Cl CH$IUPAC: InChI=1S/C8H6Cl2O3/c9-5-2-1-3-6(10)8(5)13-4-7(11)12/h1-3H,4H2,(H,11,12) CH$LINK: CAS 575-90-6 CH$LINK: INCHIKEY KHZWIIFEFQBNKL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000417; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenoxyacetic acid derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111026995.txt b/BAFG/MSBNK-BAFG-CSL23111026995.txt index 9babe14beb1..411735e47b9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111026995.txt +++ b/BAFG/MSBNK-BAFG-CSL23111026995.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=C(C(=C1)Cl)OCC(=O)O)Cl CH$IUPAC: InChI=1S/C8H6Cl2O3/c9-5-2-1-3-6(10)8(5)13-4-7(11)12/h1-3H,4H2,(H,11,12) CH$LINK: CAS 575-90-6 CH$LINK: INCHIKEY KHZWIIFEFQBNKL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000417; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenoxyacetic acid derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111026996.txt b/BAFG/MSBNK-BAFG-CSL23111026996.txt index 60c9d5cf7ee..136974f3d23 100644 --- a/BAFG/MSBNK-BAFG-CSL23111026996.txt +++ b/BAFG/MSBNK-BAFG-CSL23111026996.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=C(C(=C1)Cl)OCC(=O)O)Cl CH$IUPAC: InChI=1S/C8H6Cl2O3/c9-5-2-1-3-6(10)8(5)13-4-7(11)12/h1-3H,4H2,(H,11,12) CH$LINK: CAS 575-90-6 CH$LINK: INCHIKEY KHZWIIFEFQBNKL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000417; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenoxyacetic acid derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111026997.txt b/BAFG/MSBNK-BAFG-CSL23111026997.txt index 8e37ced12ce..693c9816b49 100644 --- a/BAFG/MSBNK-BAFG-CSL23111026997.txt +++ b/BAFG/MSBNK-BAFG-CSL23111026997.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=C(C(=C1)Cl)OCC(=O)O)Cl CH$IUPAC: InChI=1S/C8H6Cl2O3/c9-5-2-1-3-6(10)8(5)13-4-7(11)12/h1-3H,4H2,(H,11,12) CH$LINK: CAS 575-90-6 CH$LINK: INCHIKEY KHZWIIFEFQBNKL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000417; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenoxyacetic acid derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111026998.txt b/BAFG/MSBNK-BAFG-CSL23111026998.txt index dec8119c9bd..5f998cfa2f2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111026998.txt +++ b/BAFG/MSBNK-BAFG-CSL23111026998.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=C(C=C(C(=C1S(=O)(=O)O)O)Cl)Cl CH$IUPAC: InChI=1S/C6H4Cl2O4S/c7-3-1-4(8)6(9)5(2-3)13(10,11)12/h1-2,9H,(H,10,11,12) CH$LINK: CAS 26281-43-6 CH$LINK: INCHIKEY LWKJNIMGNUTZOO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000032; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111026999.txt b/BAFG/MSBNK-BAFG-CSL23111026999.txt index c5f07070596..f46749eed0e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111026999.txt +++ b/BAFG/MSBNK-BAFG-CSL23111026999.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=C(C=C(C(=C1Cl)O)Cl)S(=O)(=O)O CH$IUPAC: InChI=1S/C6H4Cl2O4S/c7-4-1-3(13(10,11)12)2-5(8)6(4)9/h1-2,9H,(H,10,11,12) CH$LINK: CAS 25319-98-6 CH$LINK: INCHIKEY PGDCAFRJYQICAY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000032; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027000.txt b/BAFG/MSBNK-BAFG-CSL23111027000.txt index cb11a45524e..359494fbe16 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027000.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027000.txt @@ -15,6 +15,7 @@ CH$SMILES: COCCOCCOCCOCCOCCOC CH$IUPAC: InChI=1S/C12H26O6/c1-13-3-5-15-7-9-17-11-12-18-10-8-16-6-4-14-2/h3-12H2,1-2H3 CH$LINK: CAS 1191-87-3 CH$LINK: INCHIKEY DMDPGPKXQDIQQG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000254; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027001.txt b/BAFG/MSBNK-BAFG-CSL23111027001.txt index 8cf3e4218ed..3ff7d319995 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027001.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027001.txt @@ -15,6 +15,7 @@ CH$SMILES: COCCOCCOCCOCCOCCOC CH$IUPAC: InChI=1S/C12H26O6/c1-13-3-5-15-7-9-17-11-12-18-10-8-16-6-4-14-2/h3-12H2,1-2H3 CH$LINK: CAS 1191-87-3 CH$LINK: INCHIKEY DMDPGPKXQDIQQG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000254; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027002.txt b/BAFG/MSBNK-BAFG-CSL23111027002.txt index b3abca3469f..2f819a15f30 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027002.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027002.txt @@ -15,6 +15,7 @@ CH$SMILES: COCCOCCOCCOCCOCCOC CH$IUPAC: InChI=1S/C12H26O6/c1-13-3-5-15-7-9-17-11-12-18-10-8-16-6-4-14-2/h3-12H2,1-2H3 CH$LINK: CAS 1191-87-3 CH$LINK: INCHIKEY DMDPGPKXQDIQQG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000254; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027003.txt b/BAFG/MSBNK-BAFG-CSL23111027003.txt index 7f5640e8163..e2b7cadc82d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027003.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027003.txt @@ -14,6 +14,7 @@ CH$SMILES: OCC(C(O)C1O)OC1N2C(N=C(N)C=C2)=O CH$IUPAC: InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16) CH$LINK: CAS 65-46-3 CH$LINK: INCHIKEY UHDGCWIWMRVCDJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000480; Organic compounds; Nucleosides, nucleotides, and analogues; Pyrimidine nucleosides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027004.txt b/BAFG/MSBNK-BAFG-CSL23111027004.txt index cf4693ea646..f83b9248b1e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027004.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027004.txt @@ -14,6 +14,7 @@ CH$SMILES: OCC(C(O)C1O)OC1N2C(N=C(N)C=C2)=O CH$IUPAC: InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16) CH$LINK: CAS 65-46-3 CH$LINK: INCHIKEY UHDGCWIWMRVCDJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000480; Organic compounds; Nucleosides, nucleotides, and analogues; Pyrimidine nucleosides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027005.txt b/BAFG/MSBNK-BAFG-CSL23111027005.txt index 52b27d15649..1ab89ee9d7e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027005.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027005.txt @@ -14,6 +14,7 @@ CH$SMILES: OCC(C(O)C1O)OC1N2C(N=C(N)C=C2)=O CH$IUPAC: InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16) CH$LINK: CAS 65-46-3 CH$LINK: INCHIKEY UHDGCWIWMRVCDJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000480; Organic compounds; Nucleosides, nucleotides, and analogues; Pyrimidine nucleosides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027006.txt b/BAFG/MSBNK-BAFG-CSL23111027006.txt index 6af7f1c9c42..5d4e75b80c0 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027006.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027006.txt @@ -14,6 +14,7 @@ CH$SMILES: OCC(C(O)C1O)OC1N2C(N=C(N)C=C2)=O CH$IUPAC: InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16) CH$LINK: CAS 65-46-3 CH$LINK: INCHIKEY UHDGCWIWMRVCDJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000480; Organic compounds; Nucleosides, nucleotides, and analogues; Pyrimidine nucleosides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027007.txt b/BAFG/MSBNK-BAFG-CSL23111027007.txt index bd45faae846..feb1b2674f2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027007.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027007.txt @@ -14,6 +14,7 @@ CH$SMILES: OCC(C(O)C1O)OC1N2C(N=C(N)C=C2)=O CH$IUPAC: InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16) CH$LINK: CAS 65-46-3 CH$LINK: INCHIKEY UHDGCWIWMRVCDJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000480; Organic compounds; Nucleosides, nucleotides, and analogues; Pyrimidine nucleosides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027008.txt b/BAFG/MSBNK-BAFG-CSL23111027008.txt index 5ea3119cbd2..af5aebd1df5 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027008.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027008.txt @@ -14,6 +14,7 @@ CH$SMILES: OCC(C(O)C1O)OC1N2C(N=C(N)C=C2)=O CH$IUPAC: InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16) CH$LINK: CAS 65-46-3 CH$LINK: INCHIKEY UHDGCWIWMRVCDJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000480; Organic compounds; Nucleosides, nucleotides, and analogues; Pyrimidine nucleosides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027009.txt b/BAFG/MSBNK-BAFG-CSL23111027009.txt index a2846f144ea..34ea8fa6d3b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027009.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027009.txt @@ -14,6 +14,7 @@ CH$SMILES: OCC(C(O)C1O)OC1N2C(N=C(N)C=C2)=O CH$IUPAC: InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16) CH$LINK: CAS 65-46-3 CH$LINK: INCHIKEY UHDGCWIWMRVCDJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000480; Organic compounds; Nucleosides, nucleotides, and analogues; Pyrimidine nucleosides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027010.txt b/BAFG/MSBNK-BAFG-CSL23111027010.txt index 12c78281eed..0bb9a2dbfe8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027010.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027010.txt @@ -14,6 +14,7 @@ CH$SMILES: OCC(C(O)C1O)OC1N2C(N=C(N)C=C2)=O CH$IUPAC: InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16) CH$LINK: CAS 65-46-3 CH$LINK: INCHIKEY UHDGCWIWMRVCDJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000480; Organic compounds; Nucleosides, nucleotides, and analogues; Pyrimidine nucleosides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027011.txt b/BAFG/MSBNK-BAFG-CSL23111027011.txt index 2a8f219c5db..bd909dffed7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027011.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027011.txt @@ -14,6 +14,7 @@ CH$SMILES: OCC(C(O)C1O)OC1N2C(N=C(N)C=C2)=O CH$IUPAC: InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16) CH$LINK: CAS 65-46-3 CH$LINK: INCHIKEY UHDGCWIWMRVCDJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000480; Organic compounds; Nucleosides, nucleotides, and analogues; Pyrimidine nucleosides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027012.txt b/BAFG/MSBNK-BAFG-CSL23111027012.txt index 6aad20eee00..a546a0f37ad 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027012.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027012.txt @@ -14,6 +14,7 @@ CH$SMILES: OCC(C(O)C1O)OC1N2C(N=C(N)C=C2)=O CH$IUPAC: InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16) CH$LINK: CAS 65-46-3 CH$LINK: INCHIKEY UHDGCWIWMRVCDJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000480; Organic compounds; Nucleosides, nucleotides, and analogues; Pyrimidine nucleosides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027013.txt b/BAFG/MSBNK-BAFG-CSL23111027013.txt index 0e69ccb0f6b..ea88256e31a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027013.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027013.txt @@ -14,6 +14,7 @@ CH$SMILES: OCC(C(O)C1O)OC1N2C(N=C(N)C=C2)=O CH$IUPAC: InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16) CH$LINK: CAS 65-46-3 CH$LINK: INCHIKEY UHDGCWIWMRVCDJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000480; Organic compounds; Nucleosides, nucleotides, and analogues; Pyrimidine nucleosides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027014.txt b/BAFG/MSBNK-BAFG-CSL23111027014.txt index ff69be1d883..ec714e1c918 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027014.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027014.txt @@ -14,6 +14,7 @@ CH$SMILES: OCC(C(O)C1O)OC1N2C(N=C(N)C=C2)=O CH$IUPAC: InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16) CH$LINK: CAS 65-46-3 CH$LINK: INCHIKEY UHDGCWIWMRVCDJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000480; Organic compounds; Nucleosides, nucleotides, and analogues; Pyrimidine nucleosides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027015.txt b/BAFG/MSBNK-BAFG-CSL23111027015.txt index 9cf1990e588..639a168a6d9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027015.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027015.txt @@ -14,6 +14,7 @@ CH$SMILES: OCC(C(O)C1O)OC1N2C(N=C(N)C=C2)=O CH$IUPAC: InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16) CH$LINK: CAS 65-46-3 CH$LINK: INCHIKEY UHDGCWIWMRVCDJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000480; Organic compounds; Nucleosides, nucleotides, and analogues; Pyrimidine nucleosides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027016.txt b/BAFG/MSBNK-BAFG-CSL23111027016.txt index 17d95bc2ba8..78414045157 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027016.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027016.txt @@ -14,6 +14,7 @@ CH$SMILES: OCC(C(O)C1O)OC1N2C(N=C(N)C=C2)=O CH$IUPAC: InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16) CH$LINK: CAS 65-46-3 CH$LINK: INCHIKEY UHDGCWIWMRVCDJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000480; Organic compounds; Nucleosides, nucleotides, and analogues; Pyrimidine nucleosides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027017.txt b/BAFG/MSBNK-BAFG-CSL23111027017.txt index 32e355ef607..fc46ec8f79a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027017.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027017.txt @@ -14,6 +14,7 @@ CH$SMILES: COCN(COC)C1=NC(=NC(=N1)N(COC)COC)N(COC)COC CH$IUPAC: InChI=1S/C15H30N6O6/c1-22-7-19(8-23-2)13-16-14(20(9-24-3)10-25-4)18-15(17-13)21(11-26-5)12-27-6/h7-12H2,1-6H3 CH$LINK: CAS 3089-11-0 CH$LINK: INCHIKEY BNCADMBVWNPPIZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027018.txt b/BAFG/MSBNK-BAFG-CSL23111027018.txt index 537d77ca5ee..777dff59ee6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027018.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027018.txt @@ -14,6 +14,7 @@ CH$SMILES: COCN(COC)C1=NC(=NC(=N1)N(COC)COC)N(COC)COC CH$IUPAC: InChI=1S/C15H30N6O6/c1-22-7-19(8-23-2)13-16-14(20(9-24-3)10-25-4)18-15(17-13)21(11-26-5)12-27-6/h7-12H2,1-6H3 CH$LINK: CAS 3089-11-0 CH$LINK: INCHIKEY BNCADMBVWNPPIZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027019.txt b/BAFG/MSBNK-BAFG-CSL23111027019.txt index bda4b1d5ecf..5079bcb0530 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027019.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027019.txt @@ -14,6 +14,7 @@ CH$SMILES: COCN(COC)C1=NC(=NC(=N1)N(COC)COC)N(COC)COC CH$IUPAC: InChI=1S/C15H30N6O6/c1-22-7-19(8-23-2)13-16-14(20(9-24-3)10-25-4)18-15(17-13)21(11-26-5)12-27-6/h7-12H2,1-6H3 CH$LINK: CAS 3089-11-0 CH$LINK: INCHIKEY BNCADMBVWNPPIZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027020.txt b/BAFG/MSBNK-BAFG-CSL23111027020.txt index 132228839c3..7a1d704348b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027020.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027020.txt @@ -14,6 +14,7 @@ CH$SMILES: COCN(COC)C1=NC(=NC(=N1)N(COC)COC)N(COC)COC CH$IUPAC: InChI=1S/C15H30N6O6/c1-22-7-19(8-23-2)13-16-14(20(9-24-3)10-25-4)18-15(17-13)21(11-26-5)12-27-6/h7-12H2,1-6H3 CH$LINK: CAS 3089-11-0 CH$LINK: INCHIKEY BNCADMBVWNPPIZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027021.txt b/BAFG/MSBNK-BAFG-CSL23111027021.txt index 276de644c65..be24ed79798 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027021.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027021.txt @@ -14,6 +14,7 @@ CH$SMILES: COCN(COC)C1=NC(=NC(=N1)N(COC)COC)N(COC)COC CH$IUPAC: InChI=1S/C15H30N6O6/c1-22-7-19(8-23-2)13-16-14(20(9-24-3)10-25-4)18-15(17-13)21(11-26-5)12-27-6/h7-12H2,1-6H3 CH$LINK: CAS 3089-11-0 CH$LINK: INCHIKEY BNCADMBVWNPPIZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027022.txt b/BAFG/MSBNK-BAFG-CSL23111027022.txt index 555a25a5f3e..f7bd20767af 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027022.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027022.txt @@ -14,6 +14,7 @@ CH$SMILES: COCN(COC)C1=NC(=NC(=N1)N(COC)COC)N(COC)COC CH$IUPAC: InChI=1S/C15H30N6O6/c1-22-7-19(8-23-2)13-16-14(20(9-24-3)10-25-4)18-15(17-13)21(11-26-5)12-27-6/h7-12H2,1-6H3 CH$LINK: CAS 3089-11-0 CH$LINK: INCHIKEY BNCADMBVWNPPIZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027023.txt b/BAFG/MSBNK-BAFG-CSL23111027023.txt index d3fd03396c5..30a2e2af338 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027023.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027023.txt @@ -14,6 +14,7 @@ CH$SMILES: COCN(COC)C1=NC(=NC(=N1)N(COC)COC)N(COC)COC CH$IUPAC: InChI=1S/C15H30N6O6/c1-22-7-19(8-23-2)13-16-14(20(9-24-3)10-25-4)18-15(17-13)21(11-26-5)12-27-6/h7-12H2,1-6H3 CH$LINK: CAS 3089-11-0 CH$LINK: INCHIKEY BNCADMBVWNPPIZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027024.txt b/BAFG/MSBNK-BAFG-CSL23111027024.txt index f5642ec6d3d..77233215a38 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027024.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027024.txt @@ -14,6 +14,7 @@ CH$SMILES: COCN(COC)C1=NC(=NC(=N1)N(COC)COC)N(COC)COC CH$IUPAC: InChI=1S/C15H30N6O6/c1-22-7-19(8-23-2)13-16-14(20(9-24-3)10-25-4)18-15(17-13)21(11-26-5)12-27-6/h7-12H2,1-6H3 CH$LINK: CAS 3089-11-0 CH$LINK: INCHIKEY BNCADMBVWNPPIZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027025.txt b/BAFG/MSBNK-BAFG-CSL23111027025.txt index 8f5e9611771..ae0d60e2ee7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027025.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027025.txt @@ -14,6 +14,7 @@ CH$SMILES: COCN(COC)C1=NC(=NC(=N1)N(COC)COC)N(COC)COC CH$IUPAC: InChI=1S/C15H30N6O6/c1-22-7-19(8-23-2)13-16-14(20(9-24-3)10-25-4)18-15(17-13)21(11-26-5)12-27-6/h7-12H2,1-6H3 CH$LINK: CAS 3089-11-0 CH$LINK: INCHIKEY BNCADMBVWNPPIZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027026.txt b/BAFG/MSBNK-BAFG-CSL23111027026.txt index 0f94dfac2b0..37f8d454fdf 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027026.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027026.txt @@ -14,6 +14,7 @@ CH$SMILES: COCN(COC)C1=NC(=NC(=N1)N(COC)COC)N(COC)COC CH$IUPAC: InChI=1S/C15H30N6O6/c1-22-7-19(8-23-2)13-16-14(20(9-24-3)10-25-4)18-15(17-13)21(11-26-5)12-27-6/h7-12H2,1-6H3 CH$LINK: CAS 3089-11-0 CH$LINK: INCHIKEY BNCADMBVWNPPIZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027027.txt b/BAFG/MSBNK-BAFG-CSL23111027027.txt index 34b3655ca7c..d39b9582d16 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027027.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027027.txt @@ -14,6 +14,7 @@ CH$SMILES: COCN(COC)C1=NC(=NC(=N1)N(COC)COC)N(COC)COC CH$IUPAC: InChI=1S/C15H30N6O6/c1-22-7-19(8-23-2)13-16-14(20(9-24-3)10-25-4)18-15(17-13)21(11-26-5)12-27-6/h7-12H2,1-6H3 CH$LINK: CAS 3089-11-0 CH$LINK: INCHIKEY BNCADMBVWNPPIZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027028.txt b/BAFG/MSBNK-BAFG-CSL23111027028.txt index 3acb3b8fa40..7dc3476270e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027028.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027028.txt @@ -14,6 +14,7 @@ CH$SMILES: COCN(COC)C1=NC(=NC(=N1)N(COC)COC)N(COC)COC CH$IUPAC: InChI=1S/C15H30N6O6/c1-22-7-19(8-23-2)13-16-14(20(9-24-3)10-25-4)18-15(17-13)21(11-26-5)12-27-6/h7-12H2,1-6H3 CH$LINK: CAS 3089-11-0 CH$LINK: INCHIKEY BNCADMBVWNPPIZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027029.txt b/BAFG/MSBNK-BAFG-CSL23111027029.txt index eb295907a0c..3b03bf0f3ba 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027029.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027029.txt @@ -14,6 +14,7 @@ CH$SMILES: COCN(COC)C1=NC(=NC(=N1)N(COC)COC)N(COC)COC CH$IUPAC: InChI=1S/C15H30N6O6/c1-22-7-19(8-23-2)13-16-14(20(9-24-3)10-25-4)18-15(17-13)21(11-26-5)12-27-6/h7-12H2,1-6H3 CH$LINK: CAS 3089-11-0 CH$LINK: INCHIKEY BNCADMBVWNPPIZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027030.txt b/BAFG/MSBNK-BAFG-CSL23111027030.txt index 6535b4db843..f048c5f688f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027030.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027030.txt @@ -14,6 +14,7 @@ CH$SMILES: COCN(COC)C1=NC(=NC(=N1)N(COC)COC)N(COC)COC CH$IUPAC: InChI=1S/C15H30N6O6/c1-22-7-19(8-23-2)13-16-14(20(9-24-3)10-25-4)18-15(17-13)21(11-26-5)12-27-6/h7-12H2,1-6H3 CH$LINK: CAS 3089-11-0 CH$LINK: INCHIKEY BNCADMBVWNPPIZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027031.txt b/BAFG/MSBNK-BAFG-CSL23111027031.txt index 3111bfc5fd2..850bb684fa8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027031.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027031.txt @@ -14,6 +14,7 @@ CH$SMILES: COCN(COC)C1=NC(=NC(=N1)N(COC)COC)N(COC)COC CH$IUPAC: InChI=1S/C15H30N6O6/c1-22-7-19(8-23-2)13-16-14(20(9-24-3)10-25-4)18-15(17-13)21(11-26-5)12-27-6/h7-12H2,1-6H3 CH$LINK: CAS 3089-11-0 CH$LINK: INCHIKEY BNCADMBVWNPPIZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027032.txt b/BAFG/MSBNK-BAFG-CSL23111027032.txt index 77bc64b9eae..3d865b360e7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027032.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027032.txt @@ -14,6 +14,7 @@ CH$SMILES: COCN(COC)C1=NC(=NC(=N1)N(COC)COC)N(COC)COC CH$IUPAC: InChI=1S/C15H30N6O6/c1-22-7-19(8-23-2)13-16-14(20(9-24-3)10-25-4)18-15(17-13)21(11-26-5)12-27-6/h7-12H2,1-6H3 CH$LINK: CAS 3089-11-0 CH$LINK: INCHIKEY BNCADMBVWNPPIZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027033.txt b/BAFG/MSBNK-BAFG-CSL23111027033.txt index 1071093f88e..a3fde2d5175 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027033.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027033.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)(CO)C(C(=O)NCCCO)O CH$IUPAC: InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14) CH$LINK: CAS 81-13-0 CH$LINK: INCHIKEY SNPLKNRPJHDVJA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000331; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty amides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027034.txt b/BAFG/MSBNK-BAFG-CSL23111027034.txt index 98dc3ebe389..8812f2cf88b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027034.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027034.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)(CO)C(C(=O)NCCCO)O CH$IUPAC: InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14) CH$LINK: CAS 81-13-0 CH$LINK: INCHIKEY SNPLKNRPJHDVJA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000331; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty amides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027035.txt b/BAFG/MSBNK-BAFG-CSL23111027035.txt index c28de669a87..eff776553fc 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027035.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027035.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)(CO)C(C(=O)NCCCO)O CH$IUPAC: InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14) CH$LINK: CAS 81-13-0 CH$LINK: INCHIKEY SNPLKNRPJHDVJA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000331; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty amides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027036.txt b/BAFG/MSBNK-BAFG-CSL23111027036.txt index 67a08610754..94d6e26dcbd 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027036.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027036.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)(CO)C(C(=O)NCCCO)O CH$IUPAC: InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14) CH$LINK: CAS 81-13-0 CH$LINK: INCHIKEY SNPLKNRPJHDVJA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000331; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty amides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027037.txt b/BAFG/MSBNK-BAFG-CSL23111027037.txt index 4c28438b64b..00191e1d03e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027037.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027037.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)(CO)C(C(=O)NCCCO)O CH$IUPAC: InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14) CH$LINK: CAS 81-13-0 CH$LINK: INCHIKEY SNPLKNRPJHDVJA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000331; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty amides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027038.txt b/BAFG/MSBNK-BAFG-CSL23111027038.txt index ceb56fc8792..701baa2c427 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027038.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027038.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)(CO)C(C(=O)NCCCO)O CH$IUPAC: InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14) CH$LINK: CAS 81-13-0 CH$LINK: INCHIKEY SNPLKNRPJHDVJA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000331; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty amides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027039.txt b/BAFG/MSBNK-BAFG-CSL23111027039.txt index 5bf1e3e8f16..d8dc31b34f8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027039.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027039.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)(CO)C(C(=O)NCCCO)O CH$IUPAC: InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14) CH$LINK: CAS 81-13-0 CH$LINK: INCHIKEY SNPLKNRPJHDVJA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000331; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty amides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027040.txt b/BAFG/MSBNK-BAFG-CSL23111027040.txt index 2a5884ca455..91fac270986 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027040.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027040.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)(CO)C(C(=O)NCCCO)O CH$IUPAC: InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14) CH$LINK: CAS 81-13-0 CH$LINK: INCHIKEY SNPLKNRPJHDVJA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000331; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty amides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027041.txt b/BAFG/MSBNK-BAFG-CSL23111027041.txt index 18fb6aa2fbc..37758e36c22 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027041.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027041.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)(CO)C(C(=O)NCCCO)O CH$IUPAC: InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14) CH$LINK: CAS 81-13-0 CH$LINK: INCHIKEY SNPLKNRPJHDVJA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000331; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty amides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027042.txt b/BAFG/MSBNK-BAFG-CSL23111027042.txt index 15af5759252..fa520bf0242 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027042.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027042.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)(CO)C(C(=O)NCCCO)O CH$IUPAC: InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14) CH$LINK: CAS 81-13-0 CH$LINK: INCHIKEY SNPLKNRPJHDVJA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000331; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty amides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027043.txt b/BAFG/MSBNK-BAFG-CSL23111027043.txt index 7a64945798a..56ce9621a37 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027043.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027043.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)(CO)C(C(=O)NCCCO)O CH$IUPAC: InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14) CH$LINK: CAS 81-13-0 CH$LINK: INCHIKEY SNPLKNRPJHDVJA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000331; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty amides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027044.txt b/BAFG/MSBNK-BAFG-CSL23111027044.txt index 84e756ad5e6..3d6f445d06b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027044.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027044.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)(CO)C(C(=O)NCCCO)O CH$IUPAC: InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14) CH$LINK: CAS 81-13-0 CH$LINK: INCHIKEY SNPLKNRPJHDVJA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000331; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty amides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027045.txt b/BAFG/MSBNK-BAFG-CSL23111027045.txt index f2c45146d67..db5ad8edff3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027045.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027045.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)(CO)C(C(=O)NCCCO)O CH$IUPAC: InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14) CH$LINK: CAS 81-13-0 CH$LINK: INCHIKEY SNPLKNRPJHDVJA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000331; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty amides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027046.txt b/BAFG/MSBNK-BAFG-CSL23111027046.txt index 6e30c689599..83d47d5a187 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027046.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027046.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)(CO)C(C(=O)NCCCO)O CH$IUPAC: InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14) CH$LINK: CAS 81-13-0 CH$LINK: INCHIKEY SNPLKNRPJHDVJA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000331; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty amides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027047.txt b/BAFG/MSBNK-BAFG-CSL23111027047.txt index e62af63d1f9..751e16849a7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027047.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027047.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)(CO)C(C(=O)NCCCO)O CH$IUPAC: InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14) CH$LINK: CAS 81-13-0 CH$LINK: INCHIKEY SNPLKNRPJHDVJA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000331; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty amides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027048.txt b/BAFG/MSBNK-BAFG-CSL23111027048.txt index c4c3286fd28..003c979d105 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027048.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027048.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)(CO)C(C(=O)NCCCO)O CH$IUPAC: InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14) CH$LINK: CAS 81-13-0 CH$LINK: INCHIKEY SNPLKNRPJHDVJA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000331; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty amides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027049.txt b/BAFG/MSBNK-BAFG-CSL23111027049.txt index f48e37ae2e5..1d6391728c5 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027049.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027049.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1C2=C(CC(N1)C(=O)O)C3=CC=CC=C3N2 CH$IUPAC: InChI=1S/C13H14N2O2/c1-7-12-9(6-11(14-7)13(16)17)8-4-2-3-5-10(8)15-12/h2-5,7,11,14-15H,6H2,1H3,(H,16,17) CH$LINK: CAS 5470-37-1 CH$LINK: INCHIKEY ZUPHXNBLQCSEIA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001140; Organic compounds; Alkaloids and derivatives; Harmala alkaloids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027050.txt b/BAFG/MSBNK-BAFG-CSL23111027050.txt index 4574900a41e..dc8ab1cf5a6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027050.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027050.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1C2=C(CC(N1)C(=O)O)C3=CC=CC=C3N2 CH$IUPAC: InChI=1S/C13H14N2O2/c1-7-12-9(6-11(14-7)13(16)17)8-4-2-3-5-10(8)15-12/h2-5,7,11,14-15H,6H2,1H3,(H,16,17) CH$LINK: CAS 5470-37-1 CH$LINK: INCHIKEY ZUPHXNBLQCSEIA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001140; Organic compounds; Alkaloids and derivatives; Harmala alkaloids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027051.txt b/BAFG/MSBNK-BAFG-CSL23111027051.txt index 7a2a62eefc8..db3d97054b3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027051.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027051.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1C2=C(CC(N1)C(=O)O)C3=CC=CC=C3N2 CH$IUPAC: InChI=1S/C13H14N2O2/c1-7-12-9(6-11(14-7)13(16)17)8-4-2-3-5-10(8)15-12/h2-5,7,11,14-15H,6H2,1H3,(H,16,17) CH$LINK: CAS 5470-37-1 CH$LINK: INCHIKEY ZUPHXNBLQCSEIA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001140; Organic compounds; Alkaloids and derivatives; Harmala alkaloids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027052.txt b/BAFG/MSBNK-BAFG-CSL23111027052.txt index e8426dc71f3..c9f9ec0b615 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027052.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027052.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1C2=C(CC(N1)C(=O)O)C3=CC=CC=C3N2 CH$IUPAC: InChI=1S/C13H14N2O2/c1-7-12-9(6-11(14-7)13(16)17)8-4-2-3-5-10(8)15-12/h2-5,7,11,14-15H,6H2,1H3,(H,16,17) CH$LINK: CAS 5470-37-1 CH$LINK: INCHIKEY ZUPHXNBLQCSEIA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001140; Organic compounds; Alkaloids and derivatives; Harmala alkaloids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027053.txt b/BAFG/MSBNK-BAFG-CSL23111027053.txt index 01b1433ab46..72d8da0b40f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027053.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027053.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1C2=C(CC(N1)C(=O)O)C3=CC=CC=C3N2 CH$IUPAC: InChI=1S/C13H14N2O2/c1-7-12-9(6-11(14-7)13(16)17)8-4-2-3-5-10(8)15-12/h2-5,7,11,14-15H,6H2,1H3,(H,16,17) CH$LINK: CAS 5470-37-1 CH$LINK: INCHIKEY ZUPHXNBLQCSEIA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001140; Organic compounds; Alkaloids and derivatives; Harmala alkaloids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027054.txt b/BAFG/MSBNK-BAFG-CSL23111027054.txt index d94ba1d1b3d..4dcecc89368 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027054.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027054.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1C2=C(CC(N1)C(=O)O)C3=CC=CC=C3N2 CH$IUPAC: InChI=1S/C13H14N2O2/c1-7-12-9(6-11(14-7)13(16)17)8-4-2-3-5-10(8)15-12/h2-5,7,11,14-15H,6H2,1H3,(H,16,17) CH$LINK: CAS 5470-37-1 CH$LINK: INCHIKEY ZUPHXNBLQCSEIA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001140; Organic compounds; Alkaloids and derivatives; Harmala alkaloids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027055.txt b/BAFG/MSBNK-BAFG-CSL23111027055.txt index ee02887d4e1..50ada1f988c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027055.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027055.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1C2=C(CC(N1)C(=O)O)C3=CC=CC=C3N2 CH$IUPAC: InChI=1S/C13H14N2O2/c1-7-12-9(6-11(14-7)13(16)17)8-4-2-3-5-10(8)15-12/h2-5,7,11,14-15H,6H2,1H3,(H,16,17) CH$LINK: CAS 5470-37-1 CH$LINK: INCHIKEY ZUPHXNBLQCSEIA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001140; Organic compounds; Alkaloids and derivatives; Harmala alkaloids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027056.txt b/BAFG/MSBNK-BAFG-CSL23111027056.txt index ceef3ad5c01..d60aa4e7e5a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027056.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027056.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1C2=C(CC(N1)C(=O)O)C3=CC=CC=C3N2 CH$IUPAC: InChI=1S/C13H14N2O2/c1-7-12-9(6-11(14-7)13(16)17)8-4-2-3-5-10(8)15-12/h2-5,7,11,14-15H,6H2,1H3,(H,16,17) CH$LINK: CAS 5470-37-1 CH$LINK: INCHIKEY ZUPHXNBLQCSEIA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001140; Organic compounds; Alkaloids and derivatives; Harmala alkaloids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027057.txt b/BAFG/MSBNK-BAFG-CSL23111027057.txt index 2b9730c791e..2dbcb4cc07e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027057.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027057.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1C2=C(CC(N1)C(=O)O)C3=CC=CC=C3N2 CH$IUPAC: InChI=1S/C13H14N2O2/c1-7-12-9(6-11(14-7)13(16)17)8-4-2-3-5-10(8)15-12/h2-5,7,11,14-15H,6H2,1H3,(H,16,17) CH$LINK: CAS 5470-37-1 CH$LINK: INCHIKEY ZUPHXNBLQCSEIA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001140; Organic compounds; Alkaloids and derivatives; Harmala alkaloids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027058.txt b/BAFG/MSBNK-BAFG-CSL23111027058.txt index 3ab008c8dbf..757baba4e94 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027058.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027058.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1C2=C(CC(N1)C(=O)O)C3=CC=CC=C3N2 CH$IUPAC: InChI=1S/C13H14N2O2/c1-7-12-9(6-11(14-7)13(16)17)8-4-2-3-5-10(8)15-12/h2-5,7,11,14-15H,6H2,1H3,(H,16,17) CH$LINK: CAS 5470-37-1 CH$LINK: INCHIKEY ZUPHXNBLQCSEIA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001140; Organic compounds; Alkaloids and derivatives; Harmala alkaloids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027059.txt b/BAFG/MSBNK-BAFG-CSL23111027059.txt index dd2e8e5f208..96a63976e77 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027059.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027059.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1C2=C(CC(N1)C(=O)O)C3=CC=CC=C3N2 CH$IUPAC: InChI=1S/C13H14N2O2/c1-7-12-9(6-11(14-7)13(16)17)8-4-2-3-5-10(8)15-12/h2-5,7,11,14-15H,6H2,1H3,(H,16,17) CH$LINK: CAS 5470-37-1 CH$LINK: INCHIKEY ZUPHXNBLQCSEIA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001140; Organic compounds; Alkaloids and derivatives; Harmala alkaloids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027060.txt b/BAFG/MSBNK-BAFG-CSL23111027060.txt index 6acc5f8579b..e6f47db48af 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027060.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027060.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1C2=C(CC(N1)C(=O)O)C3=CC=CC=C3N2 CH$IUPAC: InChI=1S/C13H14N2O2/c1-7-12-9(6-11(14-7)13(16)17)8-4-2-3-5-10(8)15-12/h2-5,7,11,14-15H,6H2,1H3,(H,16,17) CH$LINK: CAS 5470-37-1 CH$LINK: INCHIKEY ZUPHXNBLQCSEIA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001140; Organic compounds; Alkaloids and derivatives; Harmala alkaloids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027061.txt b/BAFG/MSBNK-BAFG-CSL23111027061.txt index c4b78015d8b..186dfd9cf82 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027061.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027061.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1C2=C(CC(N1)C(=O)O)C3=CC=CC=C3N2 CH$IUPAC: InChI=1S/C13H14N2O2/c1-7-12-9(6-11(14-7)13(16)17)8-4-2-3-5-10(8)15-12/h2-5,7,11,14-15H,6H2,1H3,(H,16,17) CH$LINK: CAS 5470-37-1 CH$LINK: INCHIKEY ZUPHXNBLQCSEIA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001140; Organic compounds; Alkaloids and derivatives; Harmala alkaloids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027062.txt b/BAFG/MSBNK-BAFG-CSL23111027062.txt index 098dbd2a0ba..0844b622c37 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027062.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027062.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1C2=C(CC(N1)C(=O)O)C3=CC=CC=C3N2 CH$IUPAC: InChI=1S/C13H14N2O2/c1-7-12-9(6-11(14-7)13(16)17)8-4-2-3-5-10(8)15-12/h2-5,7,11,14-15H,6H2,1H3,(H,16,17) CH$LINK: CAS 5470-37-1 CH$LINK: INCHIKEY ZUPHXNBLQCSEIA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001140; Organic compounds; Alkaloids and derivatives; Harmala alkaloids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027063.txt b/BAFG/MSBNK-BAFG-CSL23111027063.txt index 78946028e38..c1c09d503ef 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027063.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027063.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1C2=C(CC(N1)C(=O)O)C3=CC=CC=C3N2 CH$IUPAC: InChI=1S/C13H14N2O2/c1-7-12-9(6-11(14-7)13(16)17)8-4-2-3-5-10(8)15-12/h2-5,7,11,14-15H,6H2,1H3,(H,16,17) CH$LINK: CAS 5470-37-1 CH$LINK: INCHIKEY ZUPHXNBLQCSEIA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001140; Organic compounds; Alkaloids and derivatives; Harmala alkaloids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027064.txt b/BAFG/MSBNK-BAFG-CSL23111027064.txt index 8b4ffb54f6f..a2a276d13af 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027064.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027064.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1C2=C(CC(N1)C(=O)O)C3=CC=CC=C3N2 CH$IUPAC: InChI=1S/C13H14N2O2/c1-7-12-9(6-11(14-7)13(16)17)8-4-2-3-5-10(8)15-12/h2-5,7,11,14-15H,6H2,1H3,(H,16,17) CH$LINK: CAS 5470-37-1 CH$LINK: INCHIKEY ZUPHXNBLQCSEIA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001140; Organic compounds; Alkaloids and derivatives; Harmala alkaloids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027065.txt b/BAFG/MSBNK-BAFG-CSL23111027065.txt index 72ae9dd599d..fb6bebe2518 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027065.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027065.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)(CO)C(C(=O)NCCC(=O)O)O CH$IUPAC: InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13) CH$LINK: CAS 79-83-4 CH$LINK: INCHIKEY GHOKWGTUZJEAQD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027066.txt b/BAFG/MSBNK-BAFG-CSL23111027066.txt index de952261b18..f59eee815a2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027066.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027066.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)(CO)C(C(=O)NCCC(=O)O)O CH$IUPAC: InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13) CH$LINK: CAS 79-83-4 CH$LINK: INCHIKEY GHOKWGTUZJEAQD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027067.txt b/BAFG/MSBNK-BAFG-CSL23111027067.txt index 865327808ca..88f9eb1aa4f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027067.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027067.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)(CO)C(C(=O)NCCC(=O)O)O CH$IUPAC: InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13) CH$LINK: CAS 79-83-4 CH$LINK: INCHIKEY GHOKWGTUZJEAQD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027068.txt b/BAFG/MSBNK-BAFG-CSL23111027068.txt index ed90eb2aa98..ce0e0bd93be 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027068.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027068.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)(CO)C(C(=O)NCCC(=O)O)O CH$IUPAC: InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13) CH$LINK: CAS 79-83-4 CH$LINK: INCHIKEY GHOKWGTUZJEAQD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027069.txt b/BAFG/MSBNK-BAFG-CSL23111027069.txt index 57bdd175984..a6bc39c9b2f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027069.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027069.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)(CO)C(C(=O)NCCC(=O)O)O CH$IUPAC: InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13) CH$LINK: CAS 79-83-4 CH$LINK: INCHIKEY GHOKWGTUZJEAQD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027070.txt b/BAFG/MSBNK-BAFG-CSL23111027070.txt index c3c55687d98..cbfaaaf25e9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027070.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027070.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)(CO)C(C(=O)NCCC(=O)O)O CH$IUPAC: InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13) CH$LINK: CAS 79-83-4 CH$LINK: INCHIKEY GHOKWGTUZJEAQD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027071.txt b/BAFG/MSBNK-BAFG-CSL23111027071.txt index 6e2774eb1e6..7d4f2bf6117 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027071.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027071.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)(CO)C(C(=O)NCCC(=O)O)O CH$IUPAC: InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13) CH$LINK: CAS 79-83-4 CH$LINK: INCHIKEY GHOKWGTUZJEAQD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027072.txt b/BAFG/MSBNK-BAFG-CSL23111027072.txt index 84d1625aba2..14cdc7b1619 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027072.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027072.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)(CO)C(C(=O)NCCC(=O)O)O CH$IUPAC: InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13) CH$LINK: CAS 79-83-4 CH$LINK: INCHIKEY GHOKWGTUZJEAQD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027073.txt b/BAFG/MSBNK-BAFG-CSL23111027073.txt index 5d13f4fd956..90e05a6791b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027073.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027073.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)(CO)C(C(=O)NCCC(=O)O)O CH$IUPAC: InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13) CH$LINK: CAS 79-83-4 CH$LINK: INCHIKEY GHOKWGTUZJEAQD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027074.txt b/BAFG/MSBNK-BAFG-CSL23111027074.txt index 03d249fa000..f9e4000d430 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027074.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027074.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)(CO)C(C(=O)NCCC(=O)O)O CH$IUPAC: InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13) CH$LINK: CAS 79-83-4 CH$LINK: INCHIKEY GHOKWGTUZJEAQD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027075.txt b/BAFG/MSBNK-BAFG-CSL23111027075.txt index 56932afc06c..1f7aa0c67cb 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027075.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027075.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)(CO)C(C(=O)NCCC(=O)O)O CH$IUPAC: InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13) CH$LINK: CAS 79-83-4 CH$LINK: INCHIKEY GHOKWGTUZJEAQD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027076.txt b/BAFG/MSBNK-BAFG-CSL23111027076.txt index 387f643f860..7482a315429 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027076.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027076.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)(CO)C(C(=O)NCCC(=O)O)O CH$IUPAC: InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13) CH$LINK: CAS 79-83-4 CH$LINK: INCHIKEY GHOKWGTUZJEAQD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027077.txt b/BAFG/MSBNK-BAFG-CSL23111027077.txt index fb51c78ffb7..d59dccde0d4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027077.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027077.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)(CO)C(C(=O)NCCC(=O)O)O CH$IUPAC: InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13) CH$LINK: CAS 79-83-4 CH$LINK: INCHIKEY GHOKWGTUZJEAQD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027078.txt b/BAFG/MSBNK-BAFG-CSL23111027078.txt index a9f104f611a..db12cf5a4fe 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027078.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027078.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)(CO)C(C(=O)NCCC(=O)O)O CH$IUPAC: InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13) CH$LINK: CAS 79-83-4 CH$LINK: INCHIKEY GHOKWGTUZJEAQD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027079.txt b/BAFG/MSBNK-BAFG-CSL23111027079.txt index 705797f43a8..480d71aa854 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027079.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027079.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)(CO)C(C(=O)NCCC(=O)O)O CH$IUPAC: InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13) CH$LINK: CAS 79-83-4 CH$LINK: INCHIKEY GHOKWGTUZJEAQD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027080.txt b/BAFG/MSBNK-BAFG-CSL23111027080.txt index f43b77c47e8..9d6c7ec32b1 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027080.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027080.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)(CO)C(C(=O)NCCC(=O)O)O CH$IUPAC: InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13) CH$LINK: CAS 79-83-4 CH$LINK: INCHIKEY GHOKWGTUZJEAQD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027081.txt b/BAFG/MSBNK-BAFG-CSL23111027081.txt index b927d400c48..5d2734adcfb 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027081.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027081.txt @@ -14,6 +14,7 @@ CH$SMILES: C(COCC(=O)O)OCCOCC(=O)O CH$IUPAC: InChI=1S/C8H14O7/c9-7(10)5-14-3-1-13-2-4-15-6-8(11)12/h1-6H2,(H,9,10)(H,11,12) CH$LINK: CAS 13887-98-4 CH$LINK: INCHIKEY HJZZQNLKBWJYPD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000346; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Dicarboxylic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027082.txt b/BAFG/MSBNK-BAFG-CSL23111027082.txt index 3df5025f2d9..1b42a090df4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027082.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027082.txt @@ -14,6 +14,7 @@ CH$SMILES: C(COCC(=O)O)OCCOCC(=O)O CH$IUPAC: InChI=1S/C8H14O7/c9-7(10)5-14-3-1-13-2-4-15-6-8(11)12/h1-6H2,(H,9,10)(H,11,12) CH$LINK: CAS 13887-98-4 CH$LINK: INCHIKEY HJZZQNLKBWJYPD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000346; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Dicarboxylic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027083.txt b/BAFG/MSBNK-BAFG-CSL23111027083.txt index fff5d1fee50..319fe238d0c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027083.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027083.txt @@ -14,6 +14,7 @@ CH$SMILES: C(COCC(=O)O)OCCOCC(=O)O CH$IUPAC: InChI=1S/C8H14O7/c9-7(10)5-14-3-1-13-2-4-15-6-8(11)12/h1-6H2,(H,9,10)(H,11,12) CH$LINK: CAS 13887-98-4 CH$LINK: INCHIKEY HJZZQNLKBWJYPD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000346; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Dicarboxylic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027084.txt b/BAFG/MSBNK-BAFG-CSL23111027084.txt index 0530e5098e6..86d551ee295 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027084.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027084.txt @@ -14,6 +14,7 @@ CH$SMILES: C(COCC(=O)O)OCCOCC(=O)O CH$IUPAC: InChI=1S/C8H14O7/c9-7(10)5-14-3-1-13-2-4-15-6-8(11)12/h1-6H2,(H,9,10)(H,11,12) CH$LINK: CAS 13887-98-4 CH$LINK: INCHIKEY HJZZQNLKBWJYPD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000346; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Dicarboxylic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027085.txt b/BAFG/MSBNK-BAFG-CSL23111027085.txt index c8831645e8b..4e5e52c6e0c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027085.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027085.txt @@ -14,6 +14,7 @@ CH$SMILES: C(COCC(=O)O)OCCOCC(=O)O CH$IUPAC: InChI=1S/C8H14O7/c9-7(10)5-14-3-1-13-2-4-15-6-8(11)12/h1-6H2,(H,9,10)(H,11,12) CH$LINK: CAS 13887-98-4 CH$LINK: INCHIKEY HJZZQNLKBWJYPD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000346; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Dicarboxylic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027086.txt b/BAFG/MSBNK-BAFG-CSL23111027086.txt index a43e62de952..bd7af354f88 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027086.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027086.txt @@ -14,6 +14,7 @@ CH$SMILES: C(COCC(=O)O)OCCOCC(=O)O CH$IUPAC: InChI=1S/C8H14O7/c9-7(10)5-14-3-1-13-2-4-15-6-8(11)12/h1-6H2,(H,9,10)(H,11,12) CH$LINK: CAS 13887-98-4 CH$LINK: INCHIKEY HJZZQNLKBWJYPD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000346; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Dicarboxylic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027087.txt b/BAFG/MSBNK-BAFG-CSL23111027087.txt index 743cfcc618b..8a736793875 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027087.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027087.txt @@ -14,6 +14,7 @@ CH$SMILES: C(COCC(=O)O)OCCOCC(=O)O CH$IUPAC: InChI=1S/C8H14O7/c9-7(10)5-14-3-1-13-2-4-15-6-8(11)12/h1-6H2,(H,9,10)(H,11,12) CH$LINK: CAS 13887-98-4 CH$LINK: INCHIKEY HJZZQNLKBWJYPD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000346; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Dicarboxylic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027088.txt b/BAFG/MSBNK-BAFG-CSL23111027088.txt index b8344bd4f8b..4a53b3b2021 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027088.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027088.txt @@ -14,6 +14,7 @@ CH$SMILES: C(COCC(=O)O)OCCOCC(=O)O CH$IUPAC: InChI=1S/C8H14O7/c9-7(10)5-14-3-1-13-2-4-15-6-8(11)12/h1-6H2,(H,9,10)(H,11,12) CH$LINK: CAS 13887-98-4 CH$LINK: INCHIKEY HJZZQNLKBWJYPD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000346; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Dicarboxylic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027089.txt b/BAFG/MSBNK-BAFG-CSL23111027089.txt index ff84d3fadf5..5b6d0f4032d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027089.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027089.txt @@ -14,6 +14,7 @@ CH$SMILES: C(COCC(=O)O)OCCOCC(=O)O CH$IUPAC: InChI=1S/C8H14O7/c9-7(10)5-14-3-1-13-2-4-15-6-8(11)12/h1-6H2,(H,9,10)(H,11,12) CH$LINK: CAS 13887-98-4 CH$LINK: INCHIKEY HJZZQNLKBWJYPD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000346; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Dicarboxylic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027090.txt b/BAFG/MSBNK-BAFG-CSL23111027090.txt index 8c0e3dd831a..6e3305467cc 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027090.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027090.txt @@ -14,6 +14,7 @@ CH$SMILES: C(COCC(=O)O)OCCOCC(=O)O CH$IUPAC: InChI=1S/C8H14O7/c9-7(10)5-14-3-1-13-2-4-15-6-8(11)12/h1-6H2,(H,9,10)(H,11,12) CH$LINK: CAS 13887-98-4 CH$LINK: INCHIKEY HJZZQNLKBWJYPD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000346; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Dicarboxylic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027091.txt b/BAFG/MSBNK-BAFG-CSL23111027091.txt index a9acb0574e5..49c9810cd8c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027091.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027091.txt @@ -14,6 +14,7 @@ CH$SMILES: C(COCC(=O)O)OCCOCC(=O)O CH$IUPAC: InChI=1S/C8H14O7/c9-7(10)5-14-3-1-13-2-4-15-6-8(11)12/h1-6H2,(H,9,10)(H,11,12) CH$LINK: CAS 13887-98-4 CH$LINK: INCHIKEY HJZZQNLKBWJYPD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000346; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Dicarboxylic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027092.txt b/BAFG/MSBNK-BAFG-CSL23111027092.txt index 1215f06a2fa..548f268a611 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027092.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027092.txt @@ -14,6 +14,7 @@ CH$SMILES: C(COCC(=O)O)OCCOCC(=O)O CH$IUPAC: InChI=1S/C8H14O7/c9-7(10)5-14-3-1-13-2-4-15-6-8(11)12/h1-6H2,(H,9,10)(H,11,12) CH$LINK: CAS 13887-98-4 CH$LINK: INCHIKEY HJZZQNLKBWJYPD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000346; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Dicarboxylic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027093.txt b/BAFG/MSBNK-BAFG-CSL23111027093.txt index dc7cbc92d10..748c83e1e17 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027093.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027093.txt @@ -14,6 +14,7 @@ CH$SMILES: C(COCC(=O)O)OCCOCC(=O)O CH$IUPAC: InChI=1S/C8H14O7/c9-7(10)5-14-3-1-13-2-4-15-6-8(11)12/h1-6H2,(H,9,10)(H,11,12) CH$LINK: CAS 13887-98-4 CH$LINK: INCHIKEY HJZZQNLKBWJYPD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000346; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Dicarboxylic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027094.txt b/BAFG/MSBNK-BAFG-CSL23111027094.txt index 3c2c5886046..f5878a35fd6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027094.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027094.txt @@ -14,6 +14,7 @@ CH$SMILES: C(COCC(=O)O)OCCOCC(=O)O CH$IUPAC: InChI=1S/C8H14O7/c9-7(10)5-14-3-1-13-2-4-15-6-8(11)12/h1-6H2,(H,9,10)(H,11,12) CH$LINK: CAS 13887-98-4 CH$LINK: INCHIKEY HJZZQNLKBWJYPD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000346; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Dicarboxylic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027095.txt b/BAFG/MSBNK-BAFG-CSL23111027095.txt index 6cd5591f472..b8696071203 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027095.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027095.txt @@ -14,6 +14,7 @@ CH$SMILES: C(COCC(=O)O)OCCOCC(=O)O CH$IUPAC: InChI=1S/C8H14O7/c9-7(10)5-14-3-1-13-2-4-15-6-8(11)12/h1-6H2,(H,9,10)(H,11,12) CH$LINK: CAS 13887-98-4 CH$LINK: INCHIKEY HJZZQNLKBWJYPD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000346; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Dicarboxylic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027096.txt b/BAFG/MSBNK-BAFG-CSL23111027096.txt index a1de7a09816..babd345807b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027096.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027096.txt @@ -14,6 +14,7 @@ CH$SMILES: C(COCC(=O)O)OCCOCC(=O)O CH$IUPAC: InChI=1S/C8H14O7/c9-7(10)5-14-3-1-13-2-4-15-6-8(11)12/h1-6H2,(H,9,10)(H,11,12) CH$LINK: CAS 13887-98-4 CH$LINK: INCHIKEY HJZZQNLKBWJYPD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000346; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Dicarboxylic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027097.txt b/BAFG/MSBNK-BAFG-CSL23111027097.txt index 56b2cad98ef..5a006fb32ce 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027097.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027097.txt @@ -14,6 +14,7 @@ CH$SMILES: CCNC1CCCCC1 CH$IUPAC: InChI=1S/C8H17N/c1-2-9-8-6-4-3-5-7-8/h8-9H,2-7H2,1H3 CH$LINK: CAS 5459-93-8 CH$LINK: INCHIKEY AGVKXDPPPSLISR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002674; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Cyclohexylamines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027098.txt b/BAFG/MSBNK-BAFG-CSL23111027098.txt index 13653a1ada8..9adedf38666 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027098.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027098.txt @@ -14,6 +14,7 @@ CH$SMILES: CCNC1CCCCC1 CH$IUPAC: InChI=1S/C8H17N/c1-2-9-8-6-4-3-5-7-8/h8-9H,2-7H2,1H3 CH$LINK: CAS 5459-93-8 CH$LINK: INCHIKEY AGVKXDPPPSLISR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002674; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Cyclohexylamines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027099.txt b/BAFG/MSBNK-BAFG-CSL23111027099.txt index 4777d0e0861..f79ecef2cb5 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027099.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027099.txt @@ -14,6 +14,7 @@ CH$SMILES: CCNC1CCCCC1 CH$IUPAC: InChI=1S/C8H17N/c1-2-9-8-6-4-3-5-7-8/h8-9H,2-7H2,1H3 CH$LINK: CAS 5459-93-8 CH$LINK: INCHIKEY AGVKXDPPPSLISR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002674; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Cyclohexylamines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027100.txt b/BAFG/MSBNK-BAFG-CSL23111027100.txt index 25dc4331f4a..58a30286757 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027100.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027100.txt @@ -14,6 +14,7 @@ CH$SMILES: CCNC1CCCCC1 CH$IUPAC: InChI=1S/C8H17N/c1-2-9-8-6-4-3-5-7-8/h8-9H,2-7H2,1H3 CH$LINK: CAS 5459-93-8 CH$LINK: INCHIKEY AGVKXDPPPSLISR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002674; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Cyclohexylamines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027101.txt b/BAFG/MSBNK-BAFG-CSL23111027101.txt index 9ccef6a81f1..f68238ee1c5 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027101.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027101.txt @@ -14,6 +14,7 @@ CH$SMILES: CCNC1CCCCC1 CH$IUPAC: InChI=1S/C8H17N/c1-2-9-8-6-4-3-5-7-8/h8-9H,2-7H2,1H3 CH$LINK: CAS 5459-93-8 CH$LINK: INCHIKEY AGVKXDPPPSLISR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002674; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Cyclohexylamines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027102.txt b/BAFG/MSBNK-BAFG-CSL23111027102.txt index 683c41afade..ac646d6e05e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027102.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027102.txt @@ -14,6 +14,7 @@ CH$SMILES: CCNC1CCCCC1 CH$IUPAC: InChI=1S/C8H17N/c1-2-9-8-6-4-3-5-7-8/h8-9H,2-7H2,1H3 CH$LINK: CAS 5459-93-8 CH$LINK: INCHIKEY AGVKXDPPPSLISR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002674; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Cyclohexylamines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027103.txt b/BAFG/MSBNK-BAFG-CSL23111027103.txt index 099469ee6e7..d8697f47a4c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027103.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027103.txt @@ -14,6 +14,7 @@ CH$SMILES: CCNC1CCCCC1 CH$IUPAC: InChI=1S/C8H17N/c1-2-9-8-6-4-3-5-7-8/h8-9H,2-7H2,1H3 CH$LINK: CAS 5459-93-8 CH$LINK: INCHIKEY AGVKXDPPPSLISR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002674; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Cyclohexylamines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027104.txt b/BAFG/MSBNK-BAFG-CSL23111027104.txt index 25aff9983fb..23e4592385a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027104.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027104.txt @@ -14,6 +14,7 @@ CH$SMILES: CCNC1CCCCC1 CH$IUPAC: InChI=1S/C8H17N/c1-2-9-8-6-4-3-5-7-8/h8-9H,2-7H2,1H3 CH$LINK: CAS 5459-93-8 CH$LINK: INCHIKEY AGVKXDPPPSLISR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002674; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Cyclohexylamines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027105.txt b/BAFG/MSBNK-BAFG-CSL23111027105.txt index d8f37a90d1a..fe6fb9b6ece 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027105.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027105.txt @@ -14,6 +14,7 @@ CH$SMILES: CCNC1CCCCC1 CH$IUPAC: InChI=1S/C8H17N/c1-2-9-8-6-4-3-5-7-8/h8-9H,2-7H2,1H3 CH$LINK: CAS 5459-93-8 CH$LINK: INCHIKEY AGVKXDPPPSLISR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002674; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Cyclohexylamines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027106.txt b/BAFG/MSBNK-BAFG-CSL23111027106.txt index 7c3aa6ec12c..ae8a3fad585 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027106.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027106.txt @@ -14,6 +14,7 @@ CH$SMILES: CCNC1CCCCC1 CH$IUPAC: InChI=1S/C8H17N/c1-2-9-8-6-4-3-5-7-8/h8-9H,2-7H2,1H3 CH$LINK: CAS 5459-93-8 CH$LINK: INCHIKEY AGVKXDPPPSLISR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002674; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Cyclohexylamines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027107.txt b/BAFG/MSBNK-BAFG-CSL23111027107.txt index b17b0e3355b..927e7654ee0 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027107.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027107.txt @@ -14,6 +14,7 @@ CH$SMILES: CCNC1CCCCC1 CH$IUPAC: InChI=1S/C8H17N/c1-2-9-8-6-4-3-5-7-8/h8-9H,2-7H2,1H3 CH$LINK: CAS 5459-93-8 CH$LINK: INCHIKEY AGVKXDPPPSLISR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002674; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Cyclohexylamines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027108.txt b/BAFG/MSBNK-BAFG-CSL23111027108.txt index 135393fa8af..901bc0679b8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027108.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027108.txt @@ -14,6 +14,7 @@ CH$SMILES: CCNC1CCCCC1 CH$IUPAC: InChI=1S/C8H17N/c1-2-9-8-6-4-3-5-7-8/h8-9H,2-7H2,1H3 CH$LINK: CAS 5459-93-8 CH$LINK: INCHIKEY AGVKXDPPPSLISR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002674; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Cyclohexylamines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027109.txt b/BAFG/MSBNK-BAFG-CSL23111027109.txt index 99bfb877e00..3c88f0fa86c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027109.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027109.txt @@ -14,6 +14,7 @@ CH$SMILES: CCNC1CCCCC1 CH$IUPAC: InChI=1S/C8H17N/c1-2-9-8-6-4-3-5-7-8/h8-9H,2-7H2,1H3 CH$LINK: CAS 5459-93-8 CH$LINK: INCHIKEY AGVKXDPPPSLISR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002674; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Cyclohexylamines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027110.txt b/BAFG/MSBNK-BAFG-CSL23111027110.txt index 0a9207345cf..aa5b8bbf5da 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027110.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027110.txt @@ -14,6 +14,7 @@ CH$SMILES: CCNC1CCCCC1 CH$IUPAC: InChI=1S/C8H17N/c1-2-9-8-6-4-3-5-7-8/h8-9H,2-7H2,1H3 CH$LINK: CAS 5459-93-8 CH$LINK: INCHIKEY AGVKXDPPPSLISR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002674; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Cyclohexylamines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027111.txt b/BAFG/MSBNK-BAFG-CSL23111027111.txt index 50b9c9117c1..359c53bf2fc 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027111.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027111.txt @@ -14,6 +14,7 @@ CH$SMILES: CCNC1CCCCC1 CH$IUPAC: InChI=1S/C8H17N/c1-2-9-8-6-4-3-5-7-8/h8-9H,2-7H2,1H3 CH$LINK: CAS 5459-93-8 CH$LINK: INCHIKEY AGVKXDPPPSLISR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002674; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Cyclohexylamines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027112.txt b/BAFG/MSBNK-BAFG-CSL23111027112.txt index 03c21cae49d..e3293f4b7d3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027112.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027112.txt @@ -14,6 +14,7 @@ CH$SMILES: CCNC1CCCCC1 CH$IUPAC: InChI=1S/C8H17N/c1-2-9-8-6-4-3-5-7-8/h8-9H,2-7H2,1H3 CH$LINK: CAS 5459-93-8 CH$LINK: INCHIKEY AGVKXDPPPSLISR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002674; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Cyclohexylamines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027113.txt b/BAFG/MSBNK-BAFG-CSL23111027113.txt index ea0d3f6b427..d1b75cc1c44 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027113.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027113.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(CN(CC(C)O)CC(C)O)O CH$IUPAC: InChI=1S/C9H21NO3/c1-7(11)4-10(5-8(2)12)6-9(3)13/h7-9,11-13H,4-6H2,1-3H3 CH$LINK: CAS 122-20-3 CH$LINK: INCHIKEY SLINHMUFWFWBMU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027114.txt b/BAFG/MSBNK-BAFG-CSL23111027114.txt index 0eb3be494c7..fd4305f11e8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027114.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027114.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(CN(CC(C)O)CC(C)O)O CH$IUPAC: InChI=1S/C9H21NO3/c1-7(11)4-10(5-8(2)12)6-9(3)13/h7-9,11-13H,4-6H2,1-3H3 CH$LINK: CAS 122-20-3 CH$LINK: INCHIKEY SLINHMUFWFWBMU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027115.txt b/BAFG/MSBNK-BAFG-CSL23111027115.txt index 62b6065afcb..21986a690dd 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027115.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027115.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(CN(CC(C)O)CC(C)O)O CH$IUPAC: InChI=1S/C9H21NO3/c1-7(11)4-10(5-8(2)12)6-9(3)13/h7-9,11-13H,4-6H2,1-3H3 CH$LINK: CAS 122-20-3 CH$LINK: INCHIKEY SLINHMUFWFWBMU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027116.txt b/BAFG/MSBNK-BAFG-CSL23111027116.txt index f6a03c3a645..7336bdb8d99 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027116.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027116.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(CN(CC(C)O)CC(C)O)O CH$IUPAC: InChI=1S/C9H21NO3/c1-7(11)4-10(5-8(2)12)6-9(3)13/h7-9,11-13H,4-6H2,1-3H3 CH$LINK: CAS 122-20-3 CH$LINK: INCHIKEY SLINHMUFWFWBMU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027117.txt b/BAFG/MSBNK-BAFG-CSL23111027117.txt index 41fba3c18ca..f7561e9b251 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027117.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027117.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(CN(CC(C)O)CC(C)O)O CH$IUPAC: InChI=1S/C9H21NO3/c1-7(11)4-10(5-8(2)12)6-9(3)13/h7-9,11-13H,4-6H2,1-3H3 CH$LINK: CAS 122-20-3 CH$LINK: INCHIKEY SLINHMUFWFWBMU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027118.txt b/BAFG/MSBNK-BAFG-CSL23111027118.txt index 9a4f4e8e835..a6bd20d533e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027118.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027118.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(CN(CC(C)O)CC(C)O)O CH$IUPAC: InChI=1S/C9H21NO3/c1-7(11)4-10(5-8(2)12)6-9(3)13/h7-9,11-13H,4-6H2,1-3H3 CH$LINK: CAS 122-20-3 CH$LINK: INCHIKEY SLINHMUFWFWBMU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027119.txt b/BAFG/MSBNK-BAFG-CSL23111027119.txt index 804cab0bfaf..3c0750d7991 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027119.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027119.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(CN(CC(C)O)CC(C)O)O CH$IUPAC: InChI=1S/C9H21NO3/c1-7(11)4-10(5-8(2)12)6-9(3)13/h7-9,11-13H,4-6H2,1-3H3 CH$LINK: CAS 122-20-3 CH$LINK: INCHIKEY SLINHMUFWFWBMU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027120.txt b/BAFG/MSBNK-BAFG-CSL23111027120.txt index 79b8b568209..0b90ef35836 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027120.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027120.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(CN(CC(C)O)CC(C)O)O CH$IUPAC: InChI=1S/C9H21NO3/c1-7(11)4-10(5-8(2)12)6-9(3)13/h7-9,11-13H,4-6H2,1-3H3 CH$LINK: CAS 122-20-3 CH$LINK: INCHIKEY SLINHMUFWFWBMU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027121.txt b/BAFG/MSBNK-BAFG-CSL23111027121.txt index 51772ef8c5d..487bb876c34 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027121.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027121.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(CN(CC(C)O)CC(C)O)O CH$IUPAC: InChI=1S/C9H21NO3/c1-7(11)4-10(5-8(2)12)6-9(3)13/h7-9,11-13H,4-6H2,1-3H3 CH$LINK: CAS 122-20-3 CH$LINK: INCHIKEY SLINHMUFWFWBMU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027122.txt b/BAFG/MSBNK-BAFG-CSL23111027122.txt index 166e97812fc..4e81f5bb0cd 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027122.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027122.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(CN(CC(C)O)CC(C)O)O CH$IUPAC: InChI=1S/C9H21NO3/c1-7(11)4-10(5-8(2)12)6-9(3)13/h7-9,11-13H,4-6H2,1-3H3 CH$LINK: CAS 122-20-3 CH$LINK: INCHIKEY SLINHMUFWFWBMU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027123.txt b/BAFG/MSBNK-BAFG-CSL23111027123.txt index 693df190630..3daa8739885 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027123.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027123.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(CN(CC(C)O)CC(C)O)O CH$IUPAC: InChI=1S/C9H21NO3/c1-7(11)4-10(5-8(2)12)6-9(3)13/h7-9,11-13H,4-6H2,1-3H3 CH$LINK: CAS 122-20-3 CH$LINK: INCHIKEY SLINHMUFWFWBMU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027124.txt b/BAFG/MSBNK-BAFG-CSL23111027124.txt index e999ee6ac13..6456132925e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027124.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027124.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(CN(CC(C)O)CC(C)O)O CH$IUPAC: InChI=1S/C9H21NO3/c1-7(11)4-10(5-8(2)12)6-9(3)13/h7-9,11-13H,4-6H2,1-3H3 CH$LINK: CAS 122-20-3 CH$LINK: INCHIKEY SLINHMUFWFWBMU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027125.txt b/BAFG/MSBNK-BAFG-CSL23111027125.txt index 727d5658305..0fe593d608e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027125.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027125.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(CN(CC(C)O)CC(C)O)O CH$IUPAC: InChI=1S/C9H21NO3/c1-7(11)4-10(5-8(2)12)6-9(3)13/h7-9,11-13H,4-6H2,1-3H3 CH$LINK: CAS 122-20-3 CH$LINK: INCHIKEY SLINHMUFWFWBMU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027126.txt b/BAFG/MSBNK-BAFG-CSL23111027126.txt index c39332ecc2f..2325a6d73a7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027126.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027126.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(CN(CC(C)O)CC(C)O)O CH$IUPAC: InChI=1S/C9H21NO3/c1-7(11)4-10(5-8(2)12)6-9(3)13/h7-9,11-13H,4-6H2,1-3H3 CH$LINK: CAS 122-20-3 CH$LINK: INCHIKEY SLINHMUFWFWBMU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027127.txt b/BAFG/MSBNK-BAFG-CSL23111027127.txt index 941bc5130ee..f7b3f15ef6f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027127.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027127.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(CN(CC(C)O)CC(C)O)O CH$IUPAC: InChI=1S/C9H21NO3/c1-7(11)4-10(5-8(2)12)6-9(3)13/h7-9,11-13H,4-6H2,1-3H3 CH$LINK: CAS 122-20-3 CH$LINK: INCHIKEY SLINHMUFWFWBMU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027128.txt b/BAFG/MSBNK-BAFG-CSL23111027128.txt index 147bf696507..2db1ee41f16 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027128.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027128.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(CN(CC(C)O)CC(C)O)O CH$IUPAC: InChI=1S/C9H21NO3/c1-7(11)4-10(5-8(2)12)6-9(3)13/h7-9,11-13H,4-6H2,1-3H3 CH$LINK: CAS 122-20-3 CH$LINK: INCHIKEY SLINHMUFWFWBMU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027129.txt b/BAFG/MSBNK-BAFG-CSL23111027129.txt index 6b3c52be95d..44bc414e20b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027129.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027129.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CNC2=C(C1=O)SC=C2 CH$IUPAC: InChI=1S/C7H5NOS/c9-6-1-3-8-5-2-4-10-7(5)6/h1-4H,(H,8,9) CH$LINK: CAS 107818-20-2 CH$LINK: INCHIKEY AACVULYSNJAKEQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000344; Organic compounds; Organoheterocyclic compounds; Thienopyridines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027130.txt b/BAFG/MSBNK-BAFG-CSL23111027130.txt index c106f59099b..ec32159c241 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027130.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027130.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CNC2=C(C1=O)SC=C2 CH$IUPAC: InChI=1S/C7H5NOS/c9-6-1-3-8-5-2-4-10-7(5)6/h1-4H,(H,8,9) CH$LINK: CAS 107818-20-2 CH$LINK: INCHIKEY AACVULYSNJAKEQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000344; Organic compounds; Organoheterocyclic compounds; Thienopyridines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027131.txt b/BAFG/MSBNK-BAFG-CSL23111027131.txt index d008f88bfad..b1dc22074d8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027131.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027131.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CNC2=C(C1=O)SC=C2 CH$IUPAC: InChI=1S/C7H5NOS/c9-6-1-3-8-5-2-4-10-7(5)6/h1-4H,(H,8,9) CH$LINK: CAS 107818-20-2 CH$LINK: INCHIKEY AACVULYSNJAKEQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000344; Organic compounds; Organoheterocyclic compounds; Thienopyridines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027132.txt b/BAFG/MSBNK-BAFG-CSL23111027132.txt index d0ed8e86fee..032acfe686a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027132.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027132.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CNC2=C(C1=O)SC=C2 CH$IUPAC: InChI=1S/C7H5NOS/c9-6-1-3-8-5-2-4-10-7(5)6/h1-4H,(H,8,9) CH$LINK: CAS 107818-20-2 CH$LINK: INCHIKEY AACVULYSNJAKEQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000344; Organic compounds; Organoheterocyclic compounds; Thienopyridines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027133.txt b/BAFG/MSBNK-BAFG-CSL23111027133.txt index a678b752262..af686a67ad4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027133.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027133.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CNC2=C(C1=O)SC=C2 CH$IUPAC: InChI=1S/C7H5NOS/c9-6-1-3-8-5-2-4-10-7(5)6/h1-4H,(H,8,9) CH$LINK: CAS 107818-20-2 CH$LINK: INCHIKEY AACVULYSNJAKEQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000344; Organic compounds; Organoheterocyclic compounds; Thienopyridines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027134.txt b/BAFG/MSBNK-BAFG-CSL23111027134.txt index 4e1184050e4..c1d6985e1d0 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027134.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027134.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CNC2=C(C1=O)SC=C2 CH$IUPAC: InChI=1S/C7H5NOS/c9-6-1-3-8-5-2-4-10-7(5)6/h1-4H,(H,8,9) CH$LINK: CAS 107818-20-2 CH$LINK: INCHIKEY AACVULYSNJAKEQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000344; Organic compounds; Organoheterocyclic compounds; Thienopyridines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027135.txt b/BAFG/MSBNK-BAFG-CSL23111027135.txt index 774b535ccdd..da20a53e2c8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027135.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027135.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CNC2=C(C1=O)SC=C2 CH$IUPAC: InChI=1S/C7H5NOS/c9-6-1-3-8-5-2-4-10-7(5)6/h1-4H,(H,8,9) CH$LINK: CAS 107818-20-2 CH$LINK: INCHIKEY AACVULYSNJAKEQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000344; Organic compounds; Organoheterocyclic compounds; Thienopyridines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027136.txt b/BAFG/MSBNK-BAFG-CSL23111027136.txt index 37ffd52cef6..0a7d48b82e2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027136.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027136.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CNC2=C(C1=O)SC=C2 CH$IUPAC: InChI=1S/C7H5NOS/c9-6-1-3-8-5-2-4-10-7(5)6/h1-4H,(H,8,9) CH$LINK: CAS 107818-20-2 CH$LINK: INCHIKEY AACVULYSNJAKEQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000344; Organic compounds; Organoheterocyclic compounds; Thienopyridines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027137.txt b/BAFG/MSBNK-BAFG-CSL23111027137.txt index b1cf2050363..e4448d072fa 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027137.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027137.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CNC2=C(C1=O)SC=C2 CH$IUPAC: InChI=1S/C7H5NOS/c9-6-1-3-8-5-2-4-10-7(5)6/h1-4H,(H,8,9) CH$LINK: CAS 107818-20-2 CH$LINK: INCHIKEY AACVULYSNJAKEQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000344; Organic compounds; Organoheterocyclic compounds; Thienopyridines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027138.txt b/BAFG/MSBNK-BAFG-CSL23111027138.txt index c0cc5a54282..00d80ec7fdd 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027138.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027138.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CNC2=C(C1=O)SC=C2 CH$IUPAC: InChI=1S/C7H5NOS/c9-6-1-3-8-5-2-4-10-7(5)6/h1-4H,(H,8,9) CH$LINK: CAS 107818-20-2 CH$LINK: INCHIKEY AACVULYSNJAKEQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000344; Organic compounds; Organoheterocyclic compounds; Thienopyridines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027139.txt b/BAFG/MSBNK-BAFG-CSL23111027139.txt index 10a2da9d8b9..7e693e781ed 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027139.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027139.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CNC2=C(C1=O)SC=C2 CH$IUPAC: InChI=1S/C7H5NOS/c9-6-1-3-8-5-2-4-10-7(5)6/h1-4H,(H,8,9) CH$LINK: CAS 107818-20-2 CH$LINK: INCHIKEY AACVULYSNJAKEQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000344; Organic compounds; Organoheterocyclic compounds; Thienopyridines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027140.txt b/BAFG/MSBNK-BAFG-CSL23111027140.txt index db0745b7773..36fcf89564e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027140.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027140.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CNC2=C(C1=O)SC=C2 CH$IUPAC: InChI=1S/C7H5NOS/c9-6-1-3-8-5-2-4-10-7(5)6/h1-4H,(H,8,9) CH$LINK: CAS 107818-20-2 CH$LINK: INCHIKEY AACVULYSNJAKEQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000344; Organic compounds; Organoheterocyclic compounds; Thienopyridines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027141.txt b/BAFG/MSBNK-BAFG-CSL23111027141.txt index a41ff928046..c35464cb865 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027141.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027141.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CNC2=C(C1=O)SC=C2 CH$IUPAC: InChI=1S/C7H5NOS/c9-6-1-3-8-5-2-4-10-7(5)6/h1-4H,(H,8,9) CH$LINK: CAS 107818-20-2 CH$LINK: INCHIKEY AACVULYSNJAKEQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000344; Organic compounds; Organoheterocyclic compounds; Thienopyridines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027142.txt b/BAFG/MSBNK-BAFG-CSL23111027142.txt index 970ef7ae657..c9d29ae6b3b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027142.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027142.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CNC2=C(C1=O)SC=C2 CH$IUPAC: InChI=1S/C7H5NOS/c9-6-1-3-8-5-2-4-10-7(5)6/h1-4H,(H,8,9) CH$LINK: CAS 107818-20-2 CH$LINK: INCHIKEY AACVULYSNJAKEQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000344; Organic compounds; Organoheterocyclic compounds; Thienopyridines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027143.txt b/BAFG/MSBNK-BAFG-CSL23111027143.txt index 060748b5a47..5352b7d2711 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027143.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027143.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CNC2=C(C1=O)SC=C2 CH$IUPAC: InChI=1S/C7H5NOS/c9-6-1-3-8-5-2-4-10-7(5)6/h1-4H,(H,8,9) CH$LINK: CAS 107818-20-2 CH$LINK: INCHIKEY AACVULYSNJAKEQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000344; Organic compounds; Organoheterocyclic compounds; Thienopyridines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027144.txt b/BAFG/MSBNK-BAFG-CSL23111027144.txt index 06859339a4a..793eee65af7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027144.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027144.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CNC2=C(C1=O)SC=C2 CH$IUPAC: InChI=1S/C7H5NOS/c9-6-1-3-8-5-2-4-10-7(5)6/h1-4H,(H,8,9) CH$LINK: CAS 107818-20-2 CH$LINK: INCHIKEY AACVULYSNJAKEQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000344; Organic compounds; Organoheterocyclic compounds; Thienopyridines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027145.txt b/BAFG/MSBNK-BAFG-CSL23111027145.txt index 22e7c0b7504..4359eb77fe4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027145.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027145.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(=O)[O-] CH$IUPAC: InChI=1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24) CH$LINK: CAS 86438-79-1 CH$LINK: INCHIKEY MRUAUOIMASANKQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027146.txt b/BAFG/MSBNK-BAFG-CSL23111027146.txt index f848874b750..f69a2359fa3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027146.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027146.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(=O)[O-] CH$IUPAC: InChI=1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24) CH$LINK: CAS 86438-79-1 CH$LINK: INCHIKEY MRUAUOIMASANKQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027147.txt b/BAFG/MSBNK-BAFG-CSL23111027147.txt index 8deb73c45ab..54fb69a807e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027147.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027147.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(=O)[O-] CH$IUPAC: InChI=1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24) CH$LINK: CAS 86438-79-1 CH$LINK: INCHIKEY MRUAUOIMASANKQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027148.txt b/BAFG/MSBNK-BAFG-CSL23111027148.txt index 19ccd00d0a4..a441fd9f884 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027148.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027148.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(=O)[O-] CH$IUPAC: InChI=1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24) CH$LINK: CAS 86438-79-1 CH$LINK: INCHIKEY MRUAUOIMASANKQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027149.txt b/BAFG/MSBNK-BAFG-CSL23111027149.txt index b67d173d7cb..bdbfe3d3aeb 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027149.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027149.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(=O)[O-] CH$IUPAC: InChI=1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24) CH$LINK: CAS 86438-79-1 CH$LINK: INCHIKEY MRUAUOIMASANKQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027150.txt b/BAFG/MSBNK-BAFG-CSL23111027150.txt index 61b679079e8..45605a40592 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027150.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027150.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(=O)[O-] CH$IUPAC: InChI=1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24) CH$LINK: CAS 86438-79-1 CH$LINK: INCHIKEY MRUAUOIMASANKQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027151.txt b/BAFG/MSBNK-BAFG-CSL23111027151.txt index 0e852df5324..4d33183808c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027151.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027151.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(=O)[O-] CH$IUPAC: InChI=1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24) CH$LINK: CAS 86438-79-1 CH$LINK: INCHIKEY MRUAUOIMASANKQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027152.txt b/BAFG/MSBNK-BAFG-CSL23111027152.txt index 053a048f6a8..7def3bb5472 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027152.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027152.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(=O)[O-] CH$IUPAC: InChI=1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24) CH$LINK: CAS 86438-79-1 CH$LINK: INCHIKEY MRUAUOIMASANKQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027153.txt b/BAFG/MSBNK-BAFG-CSL23111027153.txt index 08ade0e3878..86647d2ebc1 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027153.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027153.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(=O)[O-] CH$IUPAC: InChI=1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24) CH$LINK: CAS 86438-79-1 CH$LINK: INCHIKEY MRUAUOIMASANKQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027154.txt b/BAFG/MSBNK-BAFG-CSL23111027154.txt index cd6a7ac2437..8cb990cd86b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027154.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027154.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(=O)[O-] CH$IUPAC: InChI=1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24) CH$LINK: CAS 86438-79-1 CH$LINK: INCHIKEY MRUAUOIMASANKQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027155.txt b/BAFG/MSBNK-BAFG-CSL23111027155.txt index 174cbf97f0f..60acf1c0f81 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027155.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027155.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(=O)[O-] CH$IUPAC: InChI=1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24) CH$LINK: CAS 86438-79-1 CH$LINK: INCHIKEY MRUAUOIMASANKQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027156.txt b/BAFG/MSBNK-BAFG-CSL23111027156.txt index 9f28aa7f96a..336e6b688de 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027156.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027156.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(=O)[O-] CH$IUPAC: InChI=1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24) CH$LINK: CAS 86438-79-1 CH$LINK: INCHIKEY MRUAUOIMASANKQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027157.txt b/BAFG/MSBNK-BAFG-CSL23111027157.txt index 223a8bf6a1b..b4a281d2ea5 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027157.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027157.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(=O)[O-] CH$IUPAC: InChI=1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24) CH$LINK: CAS 86438-79-1 CH$LINK: INCHIKEY MRUAUOIMASANKQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027158.txt b/BAFG/MSBNK-BAFG-CSL23111027158.txt index b66a4d14168..367c765d010 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027158.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027158.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(=O)[O-] CH$IUPAC: InChI=1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24) CH$LINK: CAS 86438-79-1 CH$LINK: INCHIKEY MRUAUOIMASANKQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027159.txt b/BAFG/MSBNK-BAFG-CSL23111027159.txt index f864dc2be37..10cfc9bc6de 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027159.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027159.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(=O)[O-] CH$IUPAC: InChI=1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24) CH$LINK: CAS 86438-79-1 CH$LINK: INCHIKEY MRUAUOIMASANKQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027160.txt b/BAFG/MSBNK-BAFG-CSL23111027160.txt index 1ee64bf7cd6..48921c4d7eb 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027160.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027160.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(=O)[O-] CH$IUPAC: InChI=1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24) CH$LINK: CAS 86438-79-1 CH$LINK: INCHIKEY MRUAUOIMASANKQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027161.txt b/BAFG/MSBNK-BAFG-CSL23111027161.txt index 1e1416f29d2..de208ff1bae 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027161.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027161.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCOC(=O)C1=CC=CC=C1C(=O)O CH$IUPAC: InChI=1S/C18H26O4/c1-2-3-4-5-6-7-8-11-14-22-18(21)16-13-10-9-12-15(16)17(19)20/h9-10,12-13H,2-8,11,14H2,1H3,(H,19,20) CH$LINK: CAS 24539-60-4 CH$LINK: INCHIKEY FEFCILUKYGHITK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027162.txt b/BAFG/MSBNK-BAFG-CSL23111027162.txt index cb75323a67a..e0b73aff651 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027162.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027162.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCOC(=O)C1=CC=CC=C1C(=O)O CH$IUPAC: InChI=1S/C18H26O4/c1-2-3-4-5-6-7-8-11-14-22-18(21)16-13-10-9-12-15(16)17(19)20/h9-10,12-13H,2-8,11,14H2,1H3,(H,19,20) CH$LINK: CAS 24539-60-4 CH$LINK: INCHIKEY FEFCILUKYGHITK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027163.txt b/BAFG/MSBNK-BAFG-CSL23111027163.txt index 7c16654a23c..7c4d75db618 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027163.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027163.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCOC(=O)C1=CC=CC=C1C(=O)O CH$IUPAC: InChI=1S/C18H26O4/c1-2-3-4-5-6-7-8-11-14-22-18(21)16-13-10-9-12-15(16)17(19)20/h9-10,12-13H,2-8,11,14H2,1H3,(H,19,20) CH$LINK: CAS 24539-60-4 CH$LINK: INCHIKEY FEFCILUKYGHITK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027164.txt b/BAFG/MSBNK-BAFG-CSL23111027164.txt index 6088a3eaeae..49c1bea725c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027164.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027164.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCOC(=O)C1=CC=CC=C1C(=O)O CH$IUPAC: InChI=1S/C18H26O4/c1-2-3-4-5-6-7-8-11-14-22-18(21)16-13-10-9-12-15(16)17(19)20/h9-10,12-13H,2-8,11,14H2,1H3,(H,19,20) CH$LINK: CAS 24539-60-4 CH$LINK: INCHIKEY FEFCILUKYGHITK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027165.txt b/BAFG/MSBNK-BAFG-CSL23111027165.txt index 3dcc1e5b158..f08b2f39463 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027165.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027165.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCOC(=O)C1=CC=CC=C1C(=O)O CH$IUPAC: InChI=1S/C18H26O4/c1-2-3-4-5-6-7-8-11-14-22-18(21)16-13-10-9-12-15(16)17(19)20/h9-10,12-13H,2-8,11,14H2,1H3,(H,19,20) CH$LINK: CAS 24539-60-4 CH$LINK: INCHIKEY FEFCILUKYGHITK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027166.txt b/BAFG/MSBNK-BAFG-CSL23111027166.txt index 4399c29ef4b..180c7b97933 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027166.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027166.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCOC(=O)C1=CC=CC=C1C(=O)O CH$IUPAC: InChI=1S/C18H26O4/c1-2-3-4-5-6-7-8-11-14-22-18(21)16-13-10-9-12-15(16)17(19)20/h9-10,12-13H,2-8,11,14H2,1H3,(H,19,20) CH$LINK: CAS 24539-60-4 CH$LINK: INCHIKEY FEFCILUKYGHITK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027167.txt b/BAFG/MSBNK-BAFG-CSL23111027167.txt index 5ab96b75552..97bec7818b3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027167.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027167.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCOC(=O)C1=CC=CC=C1C(=O)O CH$IUPAC: InChI=1S/C18H26O4/c1-2-3-4-5-6-7-8-11-14-22-18(21)16-13-10-9-12-15(16)17(19)20/h9-10,12-13H,2-8,11,14H2,1H3,(H,19,20) CH$LINK: CAS 24539-60-4 CH$LINK: INCHIKEY FEFCILUKYGHITK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027168.txt b/BAFG/MSBNK-BAFG-CSL23111027168.txt index 8ed663cf40d..1187182e919 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027168.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027168.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCOC(=O)C1=CC=CC=C1C(=O)O CH$IUPAC: InChI=1S/C18H26O4/c1-2-3-4-5-6-7-8-11-14-22-18(21)16-13-10-9-12-15(16)17(19)20/h9-10,12-13H,2-8,11,14H2,1H3,(H,19,20) CH$LINK: CAS 24539-60-4 CH$LINK: INCHIKEY FEFCILUKYGHITK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027169.txt b/BAFG/MSBNK-BAFG-CSL23111027169.txt index e294881aa38..6ebae9dbae6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027169.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027169.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCOC(=O)C1=CC=CC=C1C(=O)O CH$IUPAC: InChI=1S/C18H26O4/c1-2-3-4-5-6-7-8-11-14-22-18(21)16-13-10-9-12-15(16)17(19)20/h9-10,12-13H,2-8,11,14H2,1H3,(H,19,20) CH$LINK: CAS 24539-60-4 CH$LINK: INCHIKEY FEFCILUKYGHITK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027170.txt b/BAFG/MSBNK-BAFG-CSL23111027170.txt index 2a48e1851bc..9d15c3f1710 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027170.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027170.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCOC(=O)C1=CC=CC=C1C(=O)O CH$IUPAC: InChI=1S/C18H26O4/c1-2-3-4-5-6-7-8-11-14-22-18(21)16-13-10-9-12-15(16)17(19)20/h9-10,12-13H,2-8,11,14H2,1H3,(H,19,20) CH$LINK: CAS 24539-60-4 CH$LINK: INCHIKEY FEFCILUKYGHITK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027171.txt b/BAFG/MSBNK-BAFG-CSL23111027171.txt index a3118b726a3..662ece50d83 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027171.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027171.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCOC(=O)C1=CC=CC=C1C(=O)O CH$IUPAC: InChI=1S/C18H26O4/c1-2-3-4-5-6-7-8-11-14-22-18(21)16-13-10-9-12-15(16)17(19)20/h9-10,12-13H,2-8,11,14H2,1H3,(H,19,20) CH$LINK: CAS 24539-60-4 CH$LINK: INCHIKEY FEFCILUKYGHITK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027172.txt b/BAFG/MSBNK-BAFG-CSL23111027172.txt index b78b25755b8..9d5431bfd4d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027172.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027172.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCOC(=O)C1=CC=CC=C1C(=O)O CH$IUPAC: InChI=1S/C18H26O4/c1-2-3-4-5-6-7-8-11-14-22-18(21)16-13-10-9-12-15(16)17(19)20/h9-10,12-13H,2-8,11,14H2,1H3,(H,19,20) CH$LINK: CAS 24539-60-4 CH$LINK: INCHIKEY FEFCILUKYGHITK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027173.txt b/BAFG/MSBNK-BAFG-CSL23111027173.txt index 9b845da0d8c..891d029f79a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027173.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027173.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCOC(=O)C1=CC=CC=C1C(=O)O CH$IUPAC: InChI=1S/C18H26O4/c1-2-3-4-5-6-7-8-11-14-22-18(21)16-13-10-9-12-15(16)17(19)20/h9-10,12-13H,2-8,11,14H2,1H3,(H,19,20) CH$LINK: CAS 24539-60-4 CH$LINK: INCHIKEY FEFCILUKYGHITK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027174.txt b/BAFG/MSBNK-BAFG-CSL23111027174.txt index f262dd91588..4aee2e9ee01 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027174.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027174.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCOC(=O)C1=CC=CC=C1C(=O)O CH$IUPAC: InChI=1S/C18H26O4/c1-2-3-4-5-6-7-8-11-14-22-18(21)16-13-10-9-12-15(16)17(19)20/h9-10,12-13H,2-8,11,14H2,1H3,(H,19,20) CH$LINK: CAS 24539-60-4 CH$LINK: INCHIKEY FEFCILUKYGHITK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027175.txt b/BAFG/MSBNK-BAFG-CSL23111027175.txt index 35fd761e3f5..115a7297f21 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027175.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027175.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCOC(=O)C1=CC=CC=C1C(=O)O CH$IUPAC: InChI=1S/C18H26O4/c1-2-3-4-5-6-7-8-11-14-22-18(21)16-13-10-9-12-15(16)17(19)20/h9-10,12-13H,2-8,11,14H2,1H3,(H,19,20) CH$LINK: CAS 24539-60-4 CH$LINK: INCHIKEY FEFCILUKYGHITK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027176.txt b/BAFG/MSBNK-BAFG-CSL23111027176.txt index 5af787850c4..386a4300b2d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027176.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027176.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCOC(=O)C1=CC=CC=C1C(=O)O CH$IUPAC: InChI=1S/C18H26O4/c1-2-3-4-5-6-7-8-11-14-22-18(21)16-13-10-9-12-15(16)17(19)20/h9-10,12-13H,2-8,11,14H2,1H3,(H,19,20) CH$LINK: CAS 24539-60-4 CH$LINK: INCHIKEY FEFCILUKYGHITK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027177.txt b/BAFG/MSBNK-BAFG-CSL23111027177.txt index e9a1df5086f..650ca673605 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027177.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027177.txt @@ -14,6 +14,7 @@ CH$SMILES: C1CCC2(CC1)C(=C(C(=O)O2)C3=C(C=C(C=C3)Cl)Cl)O CH$IUPAC: InChI=1S/C15H14Cl2O3/c16-9-4-5-10(11(17)8-9)12-13(18)15(20-14(12)19)6-2-1-3-7-15/h4-5,8,18H,1-3,6-7H2 CH$LINK: CAS 148476-22-6 CH$LINK: INCHIKEY KIKARNYYJSEROI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027178.txt b/BAFG/MSBNK-BAFG-CSL23111027178.txt index 8198cdd98f5..7b3eb2f20dd 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027178.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027178.txt @@ -14,6 +14,7 @@ CH$SMILES: C1CCC2(CC1)C(=C(C(=O)O2)C3=C(C=C(C=C3)Cl)Cl)O CH$IUPAC: InChI=1S/C15H14Cl2O3/c16-9-4-5-10(11(17)8-9)12-13(18)15(20-14(12)19)6-2-1-3-7-15/h4-5,8,18H,1-3,6-7H2 CH$LINK: CAS 148476-22-6 CH$LINK: INCHIKEY KIKARNYYJSEROI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027179.txt b/BAFG/MSBNK-BAFG-CSL23111027179.txt index 6c620bba39b..893b4d0ae75 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027179.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027179.txt @@ -14,6 +14,7 @@ CH$SMILES: C1CCC2(CC1)C(=C(C(=O)O2)C3=C(C=C(C=C3)Cl)Cl)O CH$IUPAC: InChI=1S/C15H14Cl2O3/c16-9-4-5-10(11(17)8-9)12-13(18)15(20-14(12)19)6-2-1-3-7-15/h4-5,8,18H,1-3,6-7H2 CH$LINK: CAS 148476-22-6 CH$LINK: INCHIKEY KIKARNYYJSEROI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027180.txt b/BAFG/MSBNK-BAFG-CSL23111027180.txt index 4b81018ac7e..fc448bde326 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027180.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027180.txt @@ -14,6 +14,7 @@ CH$SMILES: C1CCC2(CC1)C(=C(C(=O)O2)C3=C(C=C(C=C3)Cl)Cl)O CH$IUPAC: InChI=1S/C15H14Cl2O3/c16-9-4-5-10(11(17)8-9)12-13(18)15(20-14(12)19)6-2-1-3-7-15/h4-5,8,18H,1-3,6-7H2 CH$LINK: CAS 148476-22-6 CH$LINK: INCHIKEY KIKARNYYJSEROI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027181.txt b/BAFG/MSBNK-BAFG-CSL23111027181.txt index a50194da7cb..fd5ed47d659 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027181.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027181.txt @@ -14,6 +14,7 @@ CH$SMILES: C1CCC2(CC1)C(=C(C(=O)O2)C3=C(C=C(C=C3)Cl)Cl)O CH$IUPAC: InChI=1S/C15H14Cl2O3/c16-9-4-5-10(11(17)8-9)12-13(18)15(20-14(12)19)6-2-1-3-7-15/h4-5,8,18H,1-3,6-7H2 CH$LINK: CAS 148476-22-6 CH$LINK: INCHIKEY KIKARNYYJSEROI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027182.txt b/BAFG/MSBNK-BAFG-CSL23111027182.txt index ed7f78c72d0..43557451e05 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027182.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027182.txt @@ -14,6 +14,7 @@ CH$SMILES: C1CCC2(CC1)C(=C(C(=O)O2)C3=C(C=C(C=C3)Cl)Cl)O CH$IUPAC: InChI=1S/C15H14Cl2O3/c16-9-4-5-10(11(17)8-9)12-13(18)15(20-14(12)19)6-2-1-3-7-15/h4-5,8,18H,1-3,6-7H2 CH$LINK: CAS 148476-22-6 CH$LINK: INCHIKEY KIKARNYYJSEROI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027183.txt b/BAFG/MSBNK-BAFG-CSL23111027183.txt index 09a11f77d58..52d59eef793 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027183.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027183.txt @@ -14,6 +14,7 @@ CH$SMILES: C1CCC2(CC1)C(=C(C(=O)O2)C3=C(C=C(C=C3)Cl)Cl)O CH$IUPAC: InChI=1S/C15H14Cl2O3/c16-9-4-5-10(11(17)8-9)12-13(18)15(20-14(12)19)6-2-1-3-7-15/h4-5,8,18H,1-3,6-7H2 CH$LINK: CAS 148476-22-6 CH$LINK: INCHIKEY KIKARNYYJSEROI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027184.txt b/BAFG/MSBNK-BAFG-CSL23111027184.txt index e28edf9f251..d35ed481ace 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027184.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027184.txt @@ -14,6 +14,7 @@ CH$SMILES: C1CCC2(CC1)C(=C(C(=O)O2)C3=C(C=C(C=C3)Cl)Cl)O CH$IUPAC: InChI=1S/C15H14Cl2O3/c16-9-4-5-10(11(17)8-9)12-13(18)15(20-14(12)19)6-2-1-3-7-15/h4-5,8,18H,1-3,6-7H2 CH$LINK: CAS 148476-22-6 CH$LINK: INCHIKEY KIKARNYYJSEROI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027185.txt b/BAFG/MSBNK-BAFG-CSL23111027185.txt index ed42b40f1e5..4392c5148cf 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027185.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027185.txt @@ -14,6 +14,7 @@ CH$SMILES: C1CCC2(CC1)C(=C(C(=O)O2)C3=C(C=C(C=C3)Cl)Cl)O CH$IUPAC: InChI=1S/C15H14Cl2O3/c16-9-4-5-10(11(17)8-9)12-13(18)15(20-14(12)19)6-2-1-3-7-15/h4-5,8,18H,1-3,6-7H2 CH$LINK: CAS 148476-22-6 CH$LINK: INCHIKEY KIKARNYYJSEROI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027186.txt b/BAFG/MSBNK-BAFG-CSL23111027186.txt index 148a8b41230..1ad795d31d1 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027186.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027186.txt @@ -14,6 +14,7 @@ CH$SMILES: C1CCC2(CC1)C(=C(C(=O)O2)C3=C(C=C(C=C3)Cl)Cl)O CH$IUPAC: InChI=1S/C15H14Cl2O3/c16-9-4-5-10(11(17)8-9)12-13(18)15(20-14(12)19)6-2-1-3-7-15/h4-5,8,18H,1-3,6-7H2 CH$LINK: CAS 148476-22-6 CH$LINK: INCHIKEY KIKARNYYJSEROI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027187.txt b/BAFG/MSBNK-BAFG-CSL23111027187.txt index deb966d03a4..fb3ceb3b153 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027187.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027187.txt @@ -14,6 +14,7 @@ CH$SMILES: C1CCC2(CC1)C(=C(C(=O)O2)C3=C(C=C(C=C3)Cl)Cl)O CH$IUPAC: InChI=1S/C15H14Cl2O3/c16-9-4-5-10(11(17)8-9)12-13(18)15(20-14(12)19)6-2-1-3-7-15/h4-5,8,18H,1-3,6-7H2 CH$LINK: CAS 148476-22-6 CH$LINK: INCHIKEY KIKARNYYJSEROI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027188.txt b/BAFG/MSBNK-BAFG-CSL23111027188.txt index 1e657df1cac..d4527a0e9a8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027188.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027188.txt @@ -14,6 +14,7 @@ CH$SMILES: C1CCC2(CC1)C(=C(C(=O)O2)C3=C(C=C(C=C3)Cl)Cl)O CH$IUPAC: InChI=1S/C15H14Cl2O3/c16-9-4-5-10(11(17)8-9)12-13(18)15(20-14(12)19)6-2-1-3-7-15/h4-5,8,18H,1-3,6-7H2 CH$LINK: CAS 148476-22-6 CH$LINK: INCHIKEY KIKARNYYJSEROI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027189.txt b/BAFG/MSBNK-BAFG-CSL23111027189.txt index ed70c147aae..1e650e97113 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027189.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027189.txt @@ -14,6 +14,7 @@ CH$SMILES: C1CCC2(CC1)C(=C(C(=O)O2)C3=C(C=C(C=C3)Cl)Cl)O CH$IUPAC: InChI=1S/C15H14Cl2O3/c16-9-4-5-10(11(17)8-9)12-13(18)15(20-14(12)19)6-2-1-3-7-15/h4-5,8,18H,1-3,6-7H2 CH$LINK: CAS 148476-22-6 CH$LINK: INCHIKEY KIKARNYYJSEROI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027190.txt b/BAFG/MSBNK-BAFG-CSL23111027190.txt index eb3ffdddeab..715b6832b4a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027190.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027190.txt @@ -14,6 +14,7 @@ CH$SMILES: C1CCC2(CC1)C(=C(C(=O)O2)C3=C(C=C(C=C3)Cl)Cl)O CH$IUPAC: InChI=1S/C15H14Cl2O3/c16-9-4-5-10(11(17)8-9)12-13(18)15(20-14(12)19)6-2-1-3-7-15/h4-5,8,18H,1-3,6-7H2 CH$LINK: CAS 148476-22-6 CH$LINK: INCHIKEY KIKARNYYJSEROI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027191.txt b/BAFG/MSBNK-BAFG-CSL23111027191.txt index b53cedfad61..b19e2031ac3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027191.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027191.txt @@ -14,6 +14,7 @@ CH$SMILES: C1CCC2(CC1)C(=C(C(=O)O2)C3=C(C=C(C=C3)Cl)Cl)O CH$IUPAC: InChI=1S/C15H14Cl2O3/c16-9-4-5-10(11(17)8-9)12-13(18)15(20-14(12)19)6-2-1-3-7-15/h4-5,8,18H,1-3,6-7H2 CH$LINK: CAS 148476-22-6 CH$LINK: INCHIKEY KIKARNYYJSEROI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027192.txt b/BAFG/MSBNK-BAFG-CSL23111027192.txt index 161efbbde15..db132e64e93 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027192.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027192.txt @@ -14,6 +14,7 @@ CH$SMILES: C1CCC2(CC1)C(=C(C(=O)O2)C3=C(C=C(C=C3)Cl)Cl)O CH$IUPAC: InChI=1S/C15H14Cl2O3/c16-9-4-5-10(11(17)8-9)12-13(18)15(20-14(12)19)6-2-1-3-7-15/h4-5,8,18H,1-3,6-7H2 CH$LINK: CAS 148476-22-6 CH$LINK: INCHIKEY KIKARNYYJSEROI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027193.txt b/BAFG/MSBNK-BAFG-CSL23111027193.txt index 5265abc53cf..31fc3277ac7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027193.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027193.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)(CO)C(C(=O)NCCCO)O CH$IUPAC: InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14) CH$LINK: CAS 81-13-0 CH$LINK: INCHIKEY SNPLKNRPJHDVJA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000331; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty amides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027194.txt b/BAFG/MSBNK-BAFG-CSL23111027194.txt index ff065d92918..a3054eacaf9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027194.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027194.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)(CO)C(C(=O)NCCCO)O CH$IUPAC: InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14) CH$LINK: CAS 81-13-0 CH$LINK: INCHIKEY SNPLKNRPJHDVJA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000331; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty amides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027195.txt b/BAFG/MSBNK-BAFG-CSL23111027195.txt index c5a95a7b5bc..33e23084faf 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027195.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027195.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)(CO)C(C(=O)NCCCO)O CH$IUPAC: InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14) CH$LINK: CAS 81-13-0 CH$LINK: INCHIKEY SNPLKNRPJHDVJA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000331; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty amides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027196.txt b/BAFG/MSBNK-BAFG-CSL23111027196.txt index 461e5420fa6..82f59591ac9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027196.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027196.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)(CO)C(C(=O)NCCCO)O CH$IUPAC: InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14) CH$LINK: CAS 81-13-0 CH$LINK: INCHIKEY SNPLKNRPJHDVJA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000331; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty amides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027197.txt b/BAFG/MSBNK-BAFG-CSL23111027197.txt index a7252119fe2..4db2b86725a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027197.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027197.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)(CO)C(C(=O)NCCCO)O CH$IUPAC: InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14) CH$LINK: CAS 81-13-0 CH$LINK: INCHIKEY SNPLKNRPJHDVJA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000331; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty amides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027198.txt b/BAFG/MSBNK-BAFG-CSL23111027198.txt index 1ebb8e22a55..09b699ae991 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027198.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027198.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)(CO)C(C(=O)NCCCO)O CH$IUPAC: InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14) CH$LINK: CAS 81-13-0 CH$LINK: INCHIKEY SNPLKNRPJHDVJA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000331; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty amides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027199.txt b/BAFG/MSBNK-BAFG-CSL23111027199.txt index 1d6c0db3f06..943fbf93b86 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027199.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027199.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)(CO)C(C(=O)NCCCO)O CH$IUPAC: InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14) CH$LINK: CAS 81-13-0 CH$LINK: INCHIKEY SNPLKNRPJHDVJA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000331; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty amides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027200.txt b/BAFG/MSBNK-BAFG-CSL23111027200.txt index 6a82a428b74..8e2cb540f72 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027200.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027200.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)(CO)C(C(=O)NCCCO)O CH$IUPAC: InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14) CH$LINK: CAS 81-13-0 CH$LINK: INCHIKEY SNPLKNRPJHDVJA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000331; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty amides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027201.txt b/BAFG/MSBNK-BAFG-CSL23111027201.txt index 3a89db1d39f..707341c4999 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027201.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027201.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)(CO)C(C(=O)NCCCO)O CH$IUPAC: InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14) CH$LINK: CAS 81-13-0 CH$LINK: INCHIKEY SNPLKNRPJHDVJA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000331; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty amides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027202.txt b/BAFG/MSBNK-BAFG-CSL23111027202.txt index 37e474567f5..c85bb227277 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027202.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027202.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)(CO)C(C(=O)NCCCO)O CH$IUPAC: InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14) CH$LINK: CAS 81-13-0 CH$LINK: INCHIKEY SNPLKNRPJHDVJA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000331; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty amides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027203.txt b/BAFG/MSBNK-BAFG-CSL23111027203.txt index 8e6ae42da75..b0e2e9e9003 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027203.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027203.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)(CO)C(C(=O)NCCCO)O CH$IUPAC: InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14) CH$LINK: CAS 81-13-0 CH$LINK: INCHIKEY SNPLKNRPJHDVJA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000331; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty amides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027204.txt b/BAFG/MSBNK-BAFG-CSL23111027204.txt index b1ae8756ffa..ea14c1759a4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027204.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027204.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)(CO)C(C(=O)NCCCO)O CH$IUPAC: InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14) CH$LINK: CAS 81-13-0 CH$LINK: INCHIKEY SNPLKNRPJHDVJA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000331; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty amides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027205.txt b/BAFG/MSBNK-BAFG-CSL23111027205.txt index ad72a14221e..bc8b4b2adc0 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027205.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027205.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)(CO)C(C(=O)NCCCO)O CH$IUPAC: InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14) CH$LINK: CAS 81-13-0 CH$LINK: INCHIKEY SNPLKNRPJHDVJA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000331; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty amides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027206.txt b/BAFG/MSBNK-BAFG-CSL23111027206.txt index b272774051b..4279258963d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027206.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027206.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)(CO)C(C(=O)NCCCO)O CH$IUPAC: InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14) CH$LINK: CAS 81-13-0 CH$LINK: INCHIKEY SNPLKNRPJHDVJA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000331; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty amides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027207.txt b/BAFG/MSBNK-BAFG-CSL23111027207.txt index 91cad14223e..6e8b9f74787 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027207.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027207.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)(CO)C(C(=O)NCCCO)O CH$IUPAC: InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14) CH$LINK: CAS 81-13-0 CH$LINK: INCHIKEY SNPLKNRPJHDVJA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000331; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty amides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027208.txt b/BAFG/MSBNK-BAFG-CSL23111027208.txt index 6944e46e51d..373ad534308 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027208.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027208.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)(CO)C(C(=O)NCCCO)O CH$IUPAC: InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14) CH$LINK: CAS 81-13-0 CH$LINK: INCHIKEY SNPLKNRPJHDVJA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000331; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty amides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027209.txt b/BAFG/MSBNK-BAFG-CSL23111027209.txt index 41586d7e0bb..85d6da3347f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027209.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027209.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1C2=C(CC(N1)C(=O)O)C3=CC=CC=C3N2 CH$IUPAC: InChI=1S/C13H14N2O2/c1-7-12-9(6-11(14-7)13(16)17)8-4-2-3-5-10(8)15-12/h2-5,7,11,14-15H,6H2,1H3,(H,16,17) CH$LINK: CAS 5470-37-1 CH$LINK: INCHIKEY ZUPHXNBLQCSEIA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001140; Organic compounds; Alkaloids and derivatives; Harmala alkaloids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027210.txt b/BAFG/MSBNK-BAFG-CSL23111027210.txt index e0416541ba4..203b2aef69f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027210.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027210.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1C2=C(CC(N1)C(=O)O)C3=CC=CC=C3N2 CH$IUPAC: InChI=1S/C13H14N2O2/c1-7-12-9(6-11(14-7)13(16)17)8-4-2-3-5-10(8)15-12/h2-5,7,11,14-15H,6H2,1H3,(H,16,17) CH$LINK: CAS 5470-37-1 CH$LINK: INCHIKEY ZUPHXNBLQCSEIA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001140; Organic compounds; Alkaloids and derivatives; Harmala alkaloids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027211.txt b/BAFG/MSBNK-BAFG-CSL23111027211.txt index eea741eea43..e7d91058def 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027211.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027211.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1C2=C(CC(N1)C(=O)O)C3=CC=CC=C3N2 CH$IUPAC: InChI=1S/C13H14N2O2/c1-7-12-9(6-11(14-7)13(16)17)8-4-2-3-5-10(8)15-12/h2-5,7,11,14-15H,6H2,1H3,(H,16,17) CH$LINK: CAS 5470-37-1 CH$LINK: INCHIKEY ZUPHXNBLQCSEIA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001140; Organic compounds; Alkaloids and derivatives; Harmala alkaloids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027212.txt b/BAFG/MSBNK-BAFG-CSL23111027212.txt index 8e8afd5c45b..276d809a746 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027212.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027212.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1C2=C(CC(N1)C(=O)O)C3=CC=CC=C3N2 CH$IUPAC: InChI=1S/C13H14N2O2/c1-7-12-9(6-11(14-7)13(16)17)8-4-2-3-5-10(8)15-12/h2-5,7,11,14-15H,6H2,1H3,(H,16,17) CH$LINK: CAS 5470-37-1 CH$LINK: INCHIKEY ZUPHXNBLQCSEIA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001140; Organic compounds; Alkaloids and derivatives; Harmala alkaloids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027213.txt b/BAFG/MSBNK-BAFG-CSL23111027213.txt index 20f2da3515e..e9864c26643 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027213.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027213.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1C2=C(CC(N1)C(=O)O)C3=CC=CC=C3N2 CH$IUPAC: InChI=1S/C13H14N2O2/c1-7-12-9(6-11(14-7)13(16)17)8-4-2-3-5-10(8)15-12/h2-5,7,11,14-15H,6H2,1H3,(H,16,17) CH$LINK: CAS 5470-37-1 CH$LINK: INCHIKEY ZUPHXNBLQCSEIA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001140; Organic compounds; Alkaloids and derivatives; Harmala alkaloids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027214.txt b/BAFG/MSBNK-BAFG-CSL23111027214.txt index abdb444b2d3..112c425db8a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027214.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027214.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1C2=C(CC(N1)C(=O)O)C3=CC=CC=C3N2 CH$IUPAC: InChI=1S/C13H14N2O2/c1-7-12-9(6-11(14-7)13(16)17)8-4-2-3-5-10(8)15-12/h2-5,7,11,14-15H,6H2,1H3,(H,16,17) CH$LINK: CAS 5470-37-1 CH$LINK: INCHIKEY ZUPHXNBLQCSEIA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001140; Organic compounds; Alkaloids and derivatives; Harmala alkaloids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027215.txt b/BAFG/MSBNK-BAFG-CSL23111027215.txt index 54a02d3b595..d7843948213 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027215.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027215.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1C2=C(CC(N1)C(=O)O)C3=CC=CC=C3N2 CH$IUPAC: InChI=1S/C13H14N2O2/c1-7-12-9(6-11(14-7)13(16)17)8-4-2-3-5-10(8)15-12/h2-5,7,11,14-15H,6H2,1H3,(H,16,17) CH$LINK: CAS 5470-37-1 CH$LINK: INCHIKEY ZUPHXNBLQCSEIA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001140; Organic compounds; Alkaloids and derivatives; Harmala alkaloids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027216.txt b/BAFG/MSBNK-BAFG-CSL23111027216.txt index b90465bb177..bac098b1798 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027216.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027216.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1C2=C(CC(N1)C(=O)O)C3=CC=CC=C3N2 CH$IUPAC: InChI=1S/C13H14N2O2/c1-7-12-9(6-11(14-7)13(16)17)8-4-2-3-5-10(8)15-12/h2-5,7,11,14-15H,6H2,1H3,(H,16,17) CH$LINK: CAS 5470-37-1 CH$LINK: INCHIKEY ZUPHXNBLQCSEIA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001140; Organic compounds; Alkaloids and derivatives; Harmala alkaloids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027217.txt b/BAFG/MSBNK-BAFG-CSL23111027217.txt index 2f094d55147..71ef2169a4b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027217.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027217.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1C2=C(CC(N1)C(=O)O)C3=CC=CC=C3N2 CH$IUPAC: InChI=1S/C13H14N2O2/c1-7-12-9(6-11(14-7)13(16)17)8-4-2-3-5-10(8)15-12/h2-5,7,11,14-15H,6H2,1H3,(H,16,17) CH$LINK: CAS 5470-37-1 CH$LINK: INCHIKEY ZUPHXNBLQCSEIA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001140; Organic compounds; Alkaloids and derivatives; Harmala alkaloids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027218.txt b/BAFG/MSBNK-BAFG-CSL23111027218.txt index 4c6541a9432..bdaaa2e9054 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027218.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027218.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1C2=C(CC(N1)C(=O)O)C3=CC=CC=C3N2 CH$IUPAC: InChI=1S/C13H14N2O2/c1-7-12-9(6-11(14-7)13(16)17)8-4-2-3-5-10(8)15-12/h2-5,7,11,14-15H,6H2,1H3,(H,16,17) CH$LINK: CAS 5470-37-1 CH$LINK: INCHIKEY ZUPHXNBLQCSEIA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001140; Organic compounds; Alkaloids and derivatives; Harmala alkaloids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027219.txt b/BAFG/MSBNK-BAFG-CSL23111027219.txt index 82bfdf587fb..c2885d88534 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027219.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027219.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1C2=C(CC(N1)C(=O)O)C3=CC=CC=C3N2 CH$IUPAC: InChI=1S/C13H14N2O2/c1-7-12-9(6-11(14-7)13(16)17)8-4-2-3-5-10(8)15-12/h2-5,7,11,14-15H,6H2,1H3,(H,16,17) CH$LINK: CAS 5470-37-1 CH$LINK: INCHIKEY ZUPHXNBLQCSEIA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001140; Organic compounds; Alkaloids and derivatives; Harmala alkaloids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027220.txt b/BAFG/MSBNK-BAFG-CSL23111027220.txt index 8e469c91e65..0627059e023 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027220.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027220.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1C2=C(CC(N1)C(=O)O)C3=CC=CC=C3N2 CH$IUPAC: InChI=1S/C13H14N2O2/c1-7-12-9(6-11(14-7)13(16)17)8-4-2-3-5-10(8)15-12/h2-5,7,11,14-15H,6H2,1H3,(H,16,17) CH$LINK: CAS 5470-37-1 CH$LINK: INCHIKEY ZUPHXNBLQCSEIA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001140; Organic compounds; Alkaloids and derivatives; Harmala alkaloids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027221.txt b/BAFG/MSBNK-BAFG-CSL23111027221.txt index 2ea11e1c1e0..f43a6ca1335 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027221.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027221.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)(CO)C(C(=O)NCCC(=O)O)O CH$IUPAC: InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13) CH$LINK: CAS 79-83-4 CH$LINK: INCHIKEY GHOKWGTUZJEAQD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027222.txt b/BAFG/MSBNK-BAFG-CSL23111027222.txt index 3875ea47f4e..cd61b2d94ef 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027222.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027222.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)(CO)C(C(=O)NCCC(=O)O)O CH$IUPAC: InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13) CH$LINK: CAS 79-83-4 CH$LINK: INCHIKEY GHOKWGTUZJEAQD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027223.txt b/BAFG/MSBNK-BAFG-CSL23111027223.txt index 29bd392088c..d86727d5c98 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027223.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027223.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)(CO)C(C(=O)NCCC(=O)O)O CH$IUPAC: InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13) CH$LINK: CAS 79-83-4 CH$LINK: INCHIKEY GHOKWGTUZJEAQD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027224.txt b/BAFG/MSBNK-BAFG-CSL23111027224.txt index cd13848165f..c39bbfe7521 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027224.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027224.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)(CO)C(C(=O)NCCC(=O)O)O CH$IUPAC: InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13) CH$LINK: CAS 79-83-4 CH$LINK: INCHIKEY GHOKWGTUZJEAQD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027225.txt b/BAFG/MSBNK-BAFG-CSL23111027225.txt index 26aa211bc26..02b8f0d7963 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027225.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027225.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)(CO)C(C(=O)NCCC(=O)O)O CH$IUPAC: InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13) CH$LINK: CAS 79-83-4 CH$LINK: INCHIKEY GHOKWGTUZJEAQD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027226.txt b/BAFG/MSBNK-BAFG-CSL23111027226.txt index c8aea10a77e..8241188ac3e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027226.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027226.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)(CO)C(C(=O)NCCC(=O)O)O CH$IUPAC: InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13) CH$LINK: CAS 79-83-4 CH$LINK: INCHIKEY GHOKWGTUZJEAQD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027227.txt b/BAFG/MSBNK-BAFG-CSL23111027227.txt index a2230e6665f..752c125311f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027227.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027227.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)(CO)C(C(=O)NCCC(=O)O)O CH$IUPAC: InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13) CH$LINK: CAS 79-83-4 CH$LINK: INCHIKEY GHOKWGTUZJEAQD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027228.txt b/BAFG/MSBNK-BAFG-CSL23111027228.txt index 8849d2ad6b0..5096eb8fbae 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027228.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027228.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)(CO)C(C(=O)NCCC(=O)O)O CH$IUPAC: InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13) CH$LINK: CAS 79-83-4 CH$LINK: INCHIKEY GHOKWGTUZJEAQD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027229.txt b/BAFG/MSBNK-BAFG-CSL23111027229.txt index 417a9309055..d8c0fedf8ce 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027229.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027229.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)(CO)C(C(=O)NCCC(=O)O)O CH$IUPAC: InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13) CH$LINK: CAS 79-83-4 CH$LINK: INCHIKEY GHOKWGTUZJEAQD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027230.txt b/BAFG/MSBNK-BAFG-CSL23111027230.txt index be0c0b85ccd..69c6d5ee6e1 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027230.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027230.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)(CO)C(C(=O)NCCC(=O)O)O CH$IUPAC: InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13) CH$LINK: CAS 79-83-4 CH$LINK: INCHIKEY GHOKWGTUZJEAQD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027231.txt b/BAFG/MSBNK-BAFG-CSL23111027231.txt index da0fbc2fd36..953bb2ce1d8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027231.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027231.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)(CO)C(C(=O)NCCC(=O)O)O CH$IUPAC: InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13) CH$LINK: CAS 79-83-4 CH$LINK: INCHIKEY GHOKWGTUZJEAQD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027232.txt b/BAFG/MSBNK-BAFG-CSL23111027232.txt index 09d3e6e387e..5d0cfd0a7d3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027232.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027232.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)(CO)C(C(=O)NCCC(=O)O)O CH$IUPAC: InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13) CH$LINK: CAS 79-83-4 CH$LINK: INCHIKEY GHOKWGTUZJEAQD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027233.txt b/BAFG/MSBNK-BAFG-CSL23111027233.txt index e411a8eb505..838813cb5d8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027233.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027233.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)(CO)C(C(=O)NCCC(=O)O)O CH$IUPAC: InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13) CH$LINK: CAS 79-83-4 CH$LINK: INCHIKEY GHOKWGTUZJEAQD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027234.txt b/BAFG/MSBNK-BAFG-CSL23111027234.txt index 4d03d880c4a..bcc79ed8354 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027234.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027234.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)(CO)C(C(=O)NCCC(=O)O)O CH$IUPAC: InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13) CH$LINK: CAS 79-83-4 CH$LINK: INCHIKEY GHOKWGTUZJEAQD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027235.txt b/BAFG/MSBNK-BAFG-CSL23111027235.txt index 683ba10286d..65c2f1c8dc3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027235.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027235.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)(CO)C(C(=O)NCCC(=O)O)O CH$IUPAC: InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13) CH$LINK: CAS 79-83-4 CH$LINK: INCHIKEY GHOKWGTUZJEAQD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027236.txt b/BAFG/MSBNK-BAFG-CSL23111027236.txt index 85cea0e6ece..c21b318f2e9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027236.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027236.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)(CO)C(C(=O)NCCC(=O)O)O CH$IUPAC: InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13) CH$LINK: CAS 79-83-4 CH$LINK: INCHIKEY GHOKWGTUZJEAQD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027237.txt b/BAFG/MSBNK-BAFG-CSL23111027237.txt index afdc495109b..60760cd50ae 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027237.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027237.txt @@ -14,6 +14,7 @@ CH$SMILES: C(COCC(=O)O)OCCOCC(=O)O CH$IUPAC: InChI=1S/C8H14O7/c9-7(10)5-14-3-1-13-2-4-15-6-8(11)12/h1-6H2,(H,9,10)(H,11,12) CH$LINK: CAS 13887-98-4 CH$LINK: INCHIKEY HJZZQNLKBWJYPD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000346; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Dicarboxylic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027238.txt b/BAFG/MSBNK-BAFG-CSL23111027238.txt index 13d1a888828..6dbe98d41f4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027238.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027238.txt @@ -14,6 +14,7 @@ CH$SMILES: C(COCC(=O)O)OCCOCC(=O)O CH$IUPAC: InChI=1S/C8H14O7/c9-7(10)5-14-3-1-13-2-4-15-6-8(11)12/h1-6H2,(H,9,10)(H,11,12) CH$LINK: CAS 13887-98-4 CH$LINK: INCHIKEY HJZZQNLKBWJYPD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000346; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Dicarboxylic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027239.txt b/BAFG/MSBNK-BAFG-CSL23111027239.txt index de9869e678e..f9ac7b1cbc1 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027239.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027239.txt @@ -14,6 +14,7 @@ CH$SMILES: C(COCC(=O)O)OCCOCC(=O)O CH$IUPAC: InChI=1S/C8H14O7/c9-7(10)5-14-3-1-13-2-4-15-6-8(11)12/h1-6H2,(H,9,10)(H,11,12) CH$LINK: CAS 13887-98-4 CH$LINK: INCHIKEY HJZZQNLKBWJYPD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000346; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Dicarboxylic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027240.txt b/BAFG/MSBNK-BAFG-CSL23111027240.txt index c19e3f93597..9036cf53923 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027240.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027240.txt @@ -14,6 +14,7 @@ CH$SMILES: C(COCC(=O)O)OCCOCC(=O)O CH$IUPAC: InChI=1S/C8H14O7/c9-7(10)5-14-3-1-13-2-4-15-6-8(11)12/h1-6H2,(H,9,10)(H,11,12) CH$LINK: CAS 13887-98-4 CH$LINK: INCHIKEY HJZZQNLKBWJYPD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000346; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Dicarboxylic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027241.txt b/BAFG/MSBNK-BAFG-CSL23111027241.txt index 6394f35d595..7af0053aeff 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027241.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027241.txt @@ -14,6 +14,7 @@ CH$SMILES: C(COCC(=O)O)OCCOCC(=O)O CH$IUPAC: InChI=1S/C8H14O7/c9-7(10)5-14-3-1-13-2-4-15-6-8(11)12/h1-6H2,(H,9,10)(H,11,12) CH$LINK: CAS 13887-98-4 CH$LINK: INCHIKEY HJZZQNLKBWJYPD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000346; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Dicarboxylic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027242.txt b/BAFG/MSBNK-BAFG-CSL23111027242.txt index 31edff1093a..bd64350f0bf 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027242.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027242.txt @@ -14,6 +14,7 @@ CH$SMILES: C(COCC(=O)O)OCCOCC(=O)O CH$IUPAC: InChI=1S/C8H14O7/c9-7(10)5-14-3-1-13-2-4-15-6-8(11)12/h1-6H2,(H,9,10)(H,11,12) CH$LINK: CAS 13887-98-4 CH$LINK: INCHIKEY HJZZQNLKBWJYPD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000346; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Dicarboxylic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027243.txt b/BAFG/MSBNK-BAFG-CSL23111027243.txt index 0826ff7141b..a24b587583d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027243.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027243.txt @@ -14,6 +14,7 @@ CH$SMILES: C(COCC(=O)O)OCCOCC(=O)O CH$IUPAC: InChI=1S/C8H14O7/c9-7(10)5-14-3-1-13-2-4-15-6-8(11)12/h1-6H2,(H,9,10)(H,11,12) CH$LINK: CAS 13887-98-4 CH$LINK: INCHIKEY HJZZQNLKBWJYPD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000346; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Dicarboxylic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027244.txt b/BAFG/MSBNK-BAFG-CSL23111027244.txt index 4f6395aa334..cc3fb60b58f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027244.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027244.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CNC2=C(C1=O)SC=C2 CH$IUPAC: InChI=1S/C7H5NOS/c9-6-1-3-8-5-2-4-10-7(5)6/h1-4H,(H,8,9) CH$LINK: CAS 107818-20-2 CH$LINK: INCHIKEY AACVULYSNJAKEQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000344; Organic compounds; Organoheterocyclic compounds; Thienopyridines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027245.txt b/BAFG/MSBNK-BAFG-CSL23111027245.txt index e59933a77bc..b3fb51de838 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027245.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027245.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CNC2=C(C1=O)SC=C2 CH$IUPAC: InChI=1S/C7H5NOS/c9-6-1-3-8-5-2-4-10-7(5)6/h1-4H,(H,8,9) CH$LINK: CAS 107818-20-2 CH$LINK: INCHIKEY AACVULYSNJAKEQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000344; Organic compounds; Organoheterocyclic compounds; Thienopyridines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027246.txt b/BAFG/MSBNK-BAFG-CSL23111027246.txt index 3c448164461..6c0b8db0f4a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027246.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027246.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CNC2=C(C1=O)SC=C2 CH$IUPAC: InChI=1S/C7H5NOS/c9-6-1-3-8-5-2-4-10-7(5)6/h1-4H,(H,8,9) CH$LINK: CAS 107818-20-2 CH$LINK: INCHIKEY AACVULYSNJAKEQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000344; Organic compounds; Organoheterocyclic compounds; Thienopyridines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027247.txt b/BAFG/MSBNK-BAFG-CSL23111027247.txt index 10240918eb2..a7e16e225ba 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027247.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027247.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CNC2=C(C1=O)SC=C2 CH$IUPAC: InChI=1S/C7H5NOS/c9-6-1-3-8-5-2-4-10-7(5)6/h1-4H,(H,8,9) CH$LINK: CAS 107818-20-2 CH$LINK: INCHIKEY AACVULYSNJAKEQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000344; Organic compounds; Organoheterocyclic compounds; Thienopyridines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027248.txt b/BAFG/MSBNK-BAFG-CSL23111027248.txt index 40ea0180f1e..a04102832cb 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027248.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027248.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CNC2=C(C1=O)SC=C2 CH$IUPAC: InChI=1S/C7H5NOS/c9-6-1-3-8-5-2-4-10-7(5)6/h1-4H,(H,8,9) CH$LINK: CAS 107818-20-2 CH$LINK: INCHIKEY AACVULYSNJAKEQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000344; Organic compounds; Organoheterocyclic compounds; Thienopyridines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027249.txt b/BAFG/MSBNK-BAFG-CSL23111027249.txt index 1f90628e721..7716ecc1354 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027249.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027249.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CNC2=C(C1=O)SC=C2 CH$IUPAC: InChI=1S/C7H5NOS/c9-6-1-3-8-5-2-4-10-7(5)6/h1-4H,(H,8,9) CH$LINK: CAS 107818-20-2 CH$LINK: INCHIKEY AACVULYSNJAKEQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000344; Organic compounds; Organoheterocyclic compounds; Thienopyridines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027250.txt b/BAFG/MSBNK-BAFG-CSL23111027250.txt index bb39ab65777..82fd605f396 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027250.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027250.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CNC2=C(C1=O)SC=C2 CH$IUPAC: InChI=1S/C7H5NOS/c9-6-1-3-8-5-2-4-10-7(5)6/h1-4H,(H,8,9) CH$LINK: CAS 107818-20-2 CH$LINK: INCHIKEY AACVULYSNJAKEQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000344; Organic compounds; Organoheterocyclic compounds; Thienopyridines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027251.txt b/BAFG/MSBNK-BAFG-CSL23111027251.txt index 3c3cd5c9169..6090817747d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027251.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027251.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CNC2=C(C1=O)SC=C2 CH$IUPAC: InChI=1S/C7H5NOS/c9-6-1-3-8-5-2-4-10-7(5)6/h1-4H,(H,8,9) CH$LINK: CAS 107818-20-2 CH$LINK: INCHIKEY AACVULYSNJAKEQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000344; Organic compounds; Organoheterocyclic compounds; Thienopyridines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027252.txt b/BAFG/MSBNK-BAFG-CSL23111027252.txt index 275b1279e88..2829ed794a6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027252.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027252.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CNC2=C(C1=O)SC=C2 CH$IUPAC: InChI=1S/C7H5NOS/c9-6-1-3-8-5-2-4-10-7(5)6/h1-4H,(H,8,9) CH$LINK: CAS 107818-20-2 CH$LINK: INCHIKEY AACVULYSNJAKEQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000344; Organic compounds; Organoheterocyclic compounds; Thienopyridines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027253.txt b/BAFG/MSBNK-BAFG-CSL23111027253.txt index b2195cbd784..1baf57e6df2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027253.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027253.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CNC2=C(C1=O)SC=C2 CH$IUPAC: InChI=1S/C7H5NOS/c9-6-1-3-8-5-2-4-10-7(5)6/h1-4H,(H,8,9) CH$LINK: CAS 107818-20-2 CH$LINK: INCHIKEY AACVULYSNJAKEQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000344; Organic compounds; Organoheterocyclic compounds; Thienopyridines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027254.txt b/BAFG/MSBNK-BAFG-CSL23111027254.txt index 156398eac0e..c01b8736589 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027254.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027254.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CNC2=C(C1=O)SC=C2 CH$IUPAC: InChI=1S/C7H5NOS/c9-6-1-3-8-5-2-4-10-7(5)6/h1-4H,(H,8,9) CH$LINK: CAS 107818-20-2 CH$LINK: INCHIKEY AACVULYSNJAKEQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000344; Organic compounds; Organoheterocyclic compounds; Thienopyridines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027255.txt b/BAFG/MSBNK-BAFG-CSL23111027255.txt index 2d3b47954a8..e75ce2356ba 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027255.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027255.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CNC2=C(C1=O)SC=C2 CH$IUPAC: InChI=1S/C7H5NOS/c9-6-1-3-8-5-2-4-10-7(5)6/h1-4H,(H,8,9) CH$LINK: CAS 107818-20-2 CH$LINK: INCHIKEY AACVULYSNJAKEQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000344; Organic compounds; Organoheterocyclic compounds; Thienopyridines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027256.txt b/BAFG/MSBNK-BAFG-CSL23111027256.txt index cc0531c941d..c341331e84e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027256.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027256.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CNC2=C(C1=O)SC=C2 CH$IUPAC: InChI=1S/C7H5NOS/c9-6-1-3-8-5-2-4-10-7(5)6/h1-4H,(H,8,9) CH$LINK: CAS 107818-20-2 CH$LINK: INCHIKEY AACVULYSNJAKEQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000344; Organic compounds; Organoheterocyclic compounds; Thienopyridines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027257.txt b/BAFG/MSBNK-BAFG-CSL23111027257.txt index 9f0dde6fc25..1ed86cd4396 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027257.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027257.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CNC2=C(C1=O)SC=C2 CH$IUPAC: InChI=1S/C7H5NOS/c9-6-1-3-8-5-2-4-10-7(5)6/h1-4H,(H,8,9) CH$LINK: CAS 107818-20-2 CH$LINK: INCHIKEY AACVULYSNJAKEQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000344; Organic compounds; Organoheterocyclic compounds; Thienopyridines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027258.txt b/BAFG/MSBNK-BAFG-CSL23111027258.txt index 0811d0441ae..37887cf9805 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027258.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027258.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CNC2=C(C1=O)SC=C2 CH$IUPAC: InChI=1S/C7H5NOS/c9-6-1-3-8-5-2-4-10-7(5)6/h1-4H,(H,8,9) CH$LINK: CAS 107818-20-2 CH$LINK: INCHIKEY AACVULYSNJAKEQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000344; Organic compounds; Organoheterocyclic compounds; Thienopyridines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027259.txt b/BAFG/MSBNK-BAFG-CSL23111027259.txt index 8b2d475e8eb..56e093ff9a0 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027259.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027259.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCOC(=O)C1=CC=CC=C1C(=O)O CH$IUPAC: InChI=1S/C18H26O4/c1-2-3-4-5-6-7-8-11-14-22-18(21)16-13-10-9-12-15(16)17(19)20/h9-10,12-13H,2-8,11,14H2,1H3,(H,19,20) CH$LINK: CAS 24539-60-4 CH$LINK: INCHIKEY FEFCILUKYGHITK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027260.txt b/BAFG/MSBNK-BAFG-CSL23111027260.txt index 15ddfc3620a..c1d54187d9c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027260.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027260.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCOC(=O)C1=CC=CC=C1C(=O)O CH$IUPAC: InChI=1S/C18H26O4/c1-2-3-4-5-6-7-8-11-14-22-18(21)16-13-10-9-12-15(16)17(19)20/h9-10,12-13H,2-8,11,14H2,1H3,(H,19,20) CH$LINK: CAS 24539-60-4 CH$LINK: INCHIKEY FEFCILUKYGHITK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027261.txt b/BAFG/MSBNK-BAFG-CSL23111027261.txt index 4b1a08e4e60..ff584068fea 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027261.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027261.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCOC(=O)C1=CC=CC=C1C(=O)O CH$IUPAC: InChI=1S/C18H26O4/c1-2-3-4-5-6-7-8-11-14-22-18(21)16-13-10-9-12-15(16)17(19)20/h9-10,12-13H,2-8,11,14H2,1H3,(H,19,20) CH$LINK: CAS 24539-60-4 CH$LINK: INCHIKEY FEFCILUKYGHITK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027262.txt b/BAFG/MSBNK-BAFG-CSL23111027262.txt index 3a4464b2113..09619435594 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027262.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027262.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCOC(=O)C1=CC=CC=C1C(=O)O CH$IUPAC: InChI=1S/C18H26O4/c1-2-3-4-5-6-7-8-11-14-22-18(21)16-13-10-9-12-15(16)17(19)20/h9-10,12-13H,2-8,11,14H2,1H3,(H,19,20) CH$LINK: CAS 24539-60-4 CH$LINK: INCHIKEY FEFCILUKYGHITK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027263.txt b/BAFG/MSBNK-BAFG-CSL23111027263.txt index 88a851b8b82..aba7e8751a4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027263.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027263.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCOC(=O)C1=CC=CC=C1C(=O)O CH$IUPAC: InChI=1S/C18H26O4/c1-2-3-4-5-6-7-8-11-14-22-18(21)16-13-10-9-12-15(16)17(19)20/h9-10,12-13H,2-8,11,14H2,1H3,(H,19,20) CH$LINK: CAS 24539-60-4 CH$LINK: INCHIKEY FEFCILUKYGHITK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027264.txt b/BAFG/MSBNK-BAFG-CSL23111027264.txt index d1038f2b0af..f08d2a70f0b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027264.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027264.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCOC(=O)C1=CC=CC=C1C(=O)O CH$IUPAC: InChI=1S/C18H26O4/c1-2-3-4-5-6-7-8-11-14-22-18(21)16-13-10-9-12-15(16)17(19)20/h9-10,12-13H,2-8,11,14H2,1H3,(H,19,20) CH$LINK: CAS 24539-60-4 CH$LINK: INCHIKEY FEFCILUKYGHITK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027265.txt b/BAFG/MSBNK-BAFG-CSL23111027265.txt index e6d1ca434ca..2b3fe142395 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027265.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027265.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCOC(=O)C1=CC=CC=C1C(=O)O CH$IUPAC: InChI=1S/C18H26O4/c1-2-3-4-5-6-7-8-11-14-22-18(21)16-13-10-9-12-15(16)17(19)20/h9-10,12-13H,2-8,11,14H2,1H3,(H,19,20) CH$LINK: CAS 24539-60-4 CH$LINK: INCHIKEY FEFCILUKYGHITK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027266.txt b/BAFG/MSBNK-BAFG-CSL23111027266.txt index 2a9d5261497..a54cbe1e26e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027266.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027266.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCOC(=O)C1=CC=CC=C1C(=O)O CH$IUPAC: InChI=1S/C18H26O4/c1-2-3-4-5-6-7-8-11-14-22-18(21)16-13-10-9-12-15(16)17(19)20/h9-10,12-13H,2-8,11,14H2,1H3,(H,19,20) CH$LINK: CAS 24539-60-4 CH$LINK: INCHIKEY FEFCILUKYGHITK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027267.txt b/BAFG/MSBNK-BAFG-CSL23111027267.txt index b377fb75ef2..ce32f210be6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027267.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027267.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCOC(=O)C1=CC=CC=C1C(=O)O CH$IUPAC: InChI=1S/C18H26O4/c1-2-3-4-5-6-7-8-11-14-22-18(21)16-13-10-9-12-15(16)17(19)20/h9-10,12-13H,2-8,11,14H2,1H3,(H,19,20) CH$LINK: CAS 24539-60-4 CH$LINK: INCHIKEY FEFCILUKYGHITK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027268.txt b/BAFG/MSBNK-BAFG-CSL23111027268.txt index a9f095e107f..9ac827d9cc6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027268.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027268.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCOC(=O)C1=CC=CC=C1C(=O)O CH$IUPAC: InChI=1S/C18H26O4/c1-2-3-4-5-6-7-8-11-14-22-18(21)16-13-10-9-12-15(16)17(19)20/h9-10,12-13H,2-8,11,14H2,1H3,(H,19,20) CH$LINK: CAS 24539-60-4 CH$LINK: INCHIKEY FEFCILUKYGHITK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027269.txt b/BAFG/MSBNK-BAFG-CSL23111027269.txt index 6d2d2549de4..bb19b3807ef 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027269.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027269.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCOC(=O)C1=CC=CC=C1C(=O)O CH$IUPAC: InChI=1S/C18H26O4/c1-2-3-4-5-6-7-8-11-14-22-18(21)16-13-10-9-12-15(16)17(19)20/h9-10,12-13H,2-8,11,14H2,1H3,(H,19,20) CH$LINK: CAS 24539-60-4 CH$LINK: INCHIKEY FEFCILUKYGHITK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027270.txt b/BAFG/MSBNK-BAFG-CSL23111027270.txt index 93027c5bd38..7e0b79ade21 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027270.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027270.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCOC(=O)C1=CC=CC=C1C(=O)O CH$IUPAC: InChI=1S/C18H26O4/c1-2-3-4-5-6-7-8-11-14-22-18(21)16-13-10-9-12-15(16)17(19)20/h9-10,12-13H,2-8,11,14H2,1H3,(H,19,20) CH$LINK: CAS 24539-60-4 CH$LINK: INCHIKEY FEFCILUKYGHITK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027271.txt b/BAFG/MSBNK-BAFG-CSL23111027271.txt index d626484c514..fe09894390c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027271.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027271.txt @@ -14,6 +14,7 @@ CH$SMILES: C1CCC2(CC1)C(=C(C(=O)O2)C3=C(C=C(C=C3)Cl)Cl)O CH$IUPAC: InChI=1S/C15H14Cl2O3/c16-9-4-5-10(11(17)8-9)12-13(18)15(20-14(12)19)6-2-1-3-7-15/h4-5,8,18H,1-3,6-7H2 CH$LINK: CAS 148476-22-6 CH$LINK: INCHIKEY KIKARNYYJSEROI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027272.txt b/BAFG/MSBNK-BAFG-CSL23111027272.txt index 3b6c71210fa..b7146922fb2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027272.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027272.txt @@ -14,6 +14,7 @@ CH$SMILES: C1CCC2(CC1)C(=C(C(=O)O2)C3=C(C=C(C=C3)Cl)Cl)O CH$IUPAC: InChI=1S/C15H14Cl2O3/c16-9-4-5-10(11(17)8-9)12-13(18)15(20-14(12)19)6-2-1-3-7-15/h4-5,8,18H,1-3,6-7H2 CH$LINK: CAS 148476-22-6 CH$LINK: INCHIKEY KIKARNYYJSEROI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027273.txt b/BAFG/MSBNK-BAFG-CSL23111027273.txt index 3b98947a088..90950acd565 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027273.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027273.txt @@ -14,6 +14,7 @@ CH$SMILES: C1CCC2(CC1)C(=C(C(=O)O2)C3=C(C=C(C=C3)Cl)Cl)O CH$IUPAC: InChI=1S/C15H14Cl2O3/c16-9-4-5-10(11(17)8-9)12-13(18)15(20-14(12)19)6-2-1-3-7-15/h4-5,8,18H,1-3,6-7H2 CH$LINK: CAS 148476-22-6 CH$LINK: INCHIKEY KIKARNYYJSEROI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027274.txt b/BAFG/MSBNK-BAFG-CSL23111027274.txt index 1c0f2f68917..667ea75cbcd 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027274.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027274.txt @@ -14,6 +14,7 @@ CH$SMILES: C1CCC2(CC1)C(=C(C(=O)O2)C3=C(C=C(C=C3)Cl)Cl)O CH$IUPAC: InChI=1S/C15H14Cl2O3/c16-9-4-5-10(11(17)8-9)12-13(18)15(20-14(12)19)6-2-1-3-7-15/h4-5,8,18H,1-3,6-7H2 CH$LINK: CAS 148476-22-6 CH$LINK: INCHIKEY KIKARNYYJSEROI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027275.txt b/BAFG/MSBNK-BAFG-CSL23111027275.txt index 041d26a1d26..ae8061fe4e1 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027275.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027275.txt @@ -14,6 +14,7 @@ CH$SMILES: C1CCC2(CC1)C(=C(C(=O)O2)C3=C(C=C(C=C3)Cl)Cl)O CH$IUPAC: InChI=1S/C15H14Cl2O3/c16-9-4-5-10(11(17)8-9)12-13(18)15(20-14(12)19)6-2-1-3-7-15/h4-5,8,18H,1-3,6-7H2 CH$LINK: CAS 148476-22-6 CH$LINK: INCHIKEY KIKARNYYJSEROI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027276.txt b/BAFG/MSBNK-BAFG-CSL23111027276.txt index 547381aef8e..93e7dee6808 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027276.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027276.txt @@ -14,6 +14,7 @@ CH$SMILES: C1CCC2(CC1)C(=C(C(=O)O2)C3=C(C=C(C=C3)Cl)Cl)O CH$IUPAC: InChI=1S/C15H14Cl2O3/c16-9-4-5-10(11(17)8-9)12-13(18)15(20-14(12)19)6-2-1-3-7-15/h4-5,8,18H,1-3,6-7H2 CH$LINK: CAS 148476-22-6 CH$LINK: INCHIKEY KIKARNYYJSEROI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027277.txt b/BAFG/MSBNK-BAFG-CSL23111027277.txt index 19080460e80..ae55eb85b73 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027277.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027277.txt @@ -14,6 +14,7 @@ CH$SMILES: C1CCC2(CC1)C(=C(C(=O)O2)C3=C(C=C(C=C3)Cl)Cl)O CH$IUPAC: InChI=1S/C15H14Cl2O3/c16-9-4-5-10(11(17)8-9)12-13(18)15(20-14(12)19)6-2-1-3-7-15/h4-5,8,18H,1-3,6-7H2 CH$LINK: CAS 148476-22-6 CH$LINK: INCHIKEY KIKARNYYJSEROI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027278.txt b/BAFG/MSBNK-BAFG-CSL23111027278.txt index 408e508e4e5..ae0ec8b7f6f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027278.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027278.txt @@ -14,6 +14,7 @@ CH$SMILES: C1CCC2(CC1)C(=C(C(=O)O2)C3=C(C=C(C=C3)Cl)Cl)O CH$IUPAC: InChI=1S/C15H14Cl2O3/c16-9-4-5-10(11(17)8-9)12-13(18)15(20-14(12)19)6-2-1-3-7-15/h4-5,8,18H,1-3,6-7H2 CH$LINK: CAS 148476-22-6 CH$LINK: INCHIKEY KIKARNYYJSEROI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027279.txt b/BAFG/MSBNK-BAFG-CSL23111027279.txt index f5367753a67..0bd46c080d6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027279.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027279.txt @@ -14,6 +14,7 @@ CH$SMILES: C1CCC2(CC1)C(=C(C(=O)O2)C3=C(C=C(C=C3)Cl)Cl)O CH$IUPAC: InChI=1S/C15H14Cl2O3/c16-9-4-5-10(11(17)8-9)12-13(18)15(20-14(12)19)6-2-1-3-7-15/h4-5,8,18H,1-3,6-7H2 CH$LINK: CAS 148476-22-6 CH$LINK: INCHIKEY KIKARNYYJSEROI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027280.txt b/BAFG/MSBNK-BAFG-CSL23111027280.txt index 6e72023c9c2..084c6edccd4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027280.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027280.txt @@ -14,6 +14,7 @@ CH$SMILES: C1CCC2(CC1)C(=C(C(=O)O2)C3=C(C=C(C=C3)Cl)Cl)O CH$IUPAC: InChI=1S/C15H14Cl2O3/c16-9-4-5-10(11(17)8-9)12-13(18)15(20-14(12)19)6-2-1-3-7-15/h4-5,8,18H,1-3,6-7H2 CH$LINK: CAS 148476-22-6 CH$LINK: INCHIKEY KIKARNYYJSEROI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027281.txt b/BAFG/MSBNK-BAFG-CSL23111027281.txt index c69e34fb69c..c0b258fad37 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027281.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027281.txt @@ -14,6 +14,7 @@ CH$SMILES: C1CCC2(CC1)C(=C(C(=O)O2)C3=C(C=C(C=C3)Cl)Cl)O CH$IUPAC: InChI=1S/C15H14Cl2O3/c16-9-4-5-10(11(17)8-9)12-13(18)15(20-14(12)19)6-2-1-3-7-15/h4-5,8,18H,1-3,6-7H2 CH$LINK: CAS 148476-22-6 CH$LINK: INCHIKEY KIKARNYYJSEROI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027282.txt b/BAFG/MSBNK-BAFG-CSL23111027282.txt index 775a0e8f3fb..76a8782caea 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027282.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027282.txt @@ -14,6 +14,7 @@ CH$SMILES: C1CCC2(CC1)C(=C(C(=O)O2)C3=C(C=C(C=C3)Cl)Cl)O CH$IUPAC: InChI=1S/C15H14Cl2O3/c16-9-4-5-10(11(17)8-9)12-13(18)15(20-14(12)19)6-2-1-3-7-15/h4-5,8,18H,1-3,6-7H2 CH$LINK: CAS 148476-22-6 CH$LINK: INCHIKEY KIKARNYYJSEROI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027283.txt b/BAFG/MSBNK-BAFG-CSL23111027283.txt index 6816b4b9daa..4d9d504cd7d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027283.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027283.txt @@ -14,6 +14,7 @@ CH$SMILES: C1CCC2(CC1)C(=C(C(=O)O2)C3=C(C=C(C=C3)Cl)Cl)O CH$IUPAC: InChI=1S/C15H14Cl2O3/c16-9-4-5-10(11(17)8-9)12-13(18)15(20-14(12)19)6-2-1-3-7-15/h4-5,8,18H,1-3,6-7H2 CH$LINK: CAS 148476-22-6 CH$LINK: INCHIKEY KIKARNYYJSEROI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027284.txt b/BAFG/MSBNK-BAFG-CSL23111027284.txt index 8c7c23e7072..3a010d28c77 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027284.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027284.txt @@ -14,6 +14,7 @@ CH$SMILES: C1CCC2(CC1)C(=C(C(=O)O2)C3=C(C=C(C=C3)Cl)Cl)O CH$IUPAC: InChI=1S/C15H14Cl2O3/c16-9-4-5-10(11(17)8-9)12-13(18)15(20-14(12)19)6-2-1-3-7-15/h4-5,8,18H,1-3,6-7H2 CH$LINK: CAS 148476-22-6 CH$LINK: INCHIKEY KIKARNYYJSEROI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027285.txt b/BAFG/MSBNK-BAFG-CSL23111027285.txt index 926e6fa8862..99d32dda84b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027285.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027285.txt @@ -14,6 +14,7 @@ CH$SMILES: C1CCC2(CC1)C(=C(C(=O)O2)C3=C(C=C(C=C3)Cl)Cl)O CH$IUPAC: InChI=1S/C15H14Cl2O3/c16-9-4-5-10(11(17)8-9)12-13(18)15(20-14(12)19)6-2-1-3-7-15/h4-5,8,18H,1-3,6-7H2 CH$LINK: CAS 148476-22-6 CH$LINK: INCHIKEY KIKARNYYJSEROI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027286.txt b/BAFG/MSBNK-BAFG-CSL23111027286.txt index 66b79440330..7aaf6e335ff 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027286.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027286.txt @@ -14,6 +14,7 @@ CH$SMILES: C1CCC2(CC1)C(=C(C(=O)O2)C3=C(C=C(C=C3)Cl)Cl)O CH$IUPAC: InChI=1S/C15H14Cl2O3/c16-9-4-5-10(11(17)8-9)12-13(18)15(20-14(12)19)6-2-1-3-7-15/h4-5,8,18H,1-3,6-7H2 CH$LINK: CAS 148476-22-6 CH$LINK: INCHIKEY KIKARNYYJSEROI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027287.txt b/BAFG/MSBNK-BAFG-CSL23111027287.txt index 8384dcb2929..8113894b734 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027287.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027287.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cc(cc(c1SC)C)OC(=O)NC CH$IUPAC: InChI=1S/C11H15NO2S/c1-7-5-9(14-11(13)12-3)6-8(2)10(7)15-4/h5-6H,1-4H3,(H,12,13) CH$LINK: CAS 2032-65-7 CH$LINK: INCHIKEY YFBPRJGDJKVWAH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004742; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenoxy compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027288.txt b/BAFG/MSBNK-BAFG-CSL23111027288.txt index d89279fd81e..6e99fc9bab7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027288.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027288.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cc(cc(c1SC)C)OC(=O)NC CH$IUPAC: InChI=1S/C11H15NO2S/c1-7-5-9(14-11(13)12-3)6-8(2)10(7)15-4/h5-6H,1-4H3,(H,12,13) CH$LINK: CAS 2032-65-7 CH$LINK: INCHIKEY YFBPRJGDJKVWAH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004742; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenoxy compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027289.txt b/BAFG/MSBNK-BAFG-CSL23111027289.txt index 09b9f08f9f1..c449294d328 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027289.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027289.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cc(cc(c1SC)C)OC(=O)NC CH$IUPAC: InChI=1S/C11H15NO2S/c1-7-5-9(14-11(13)12-3)6-8(2)10(7)15-4/h5-6H,1-4H3,(H,12,13) CH$LINK: CAS 2032-65-7 CH$LINK: INCHIKEY YFBPRJGDJKVWAH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004742; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenoxy compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027290.txt b/BAFG/MSBNK-BAFG-CSL23111027290.txt index 1ad5d1993ca..3b353f7b7cc 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027290.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027290.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cc(cc(c1SC)C)OC(=O)NC CH$IUPAC: InChI=1S/C11H15NO2S/c1-7-5-9(14-11(13)12-3)6-8(2)10(7)15-4/h5-6H,1-4H3,(H,12,13) CH$LINK: CAS 2032-65-7 CH$LINK: INCHIKEY YFBPRJGDJKVWAH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004742; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenoxy compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027291.txt b/BAFG/MSBNK-BAFG-CSL23111027291.txt index 2fbc7416ea9..bbb92a41977 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027291.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027291.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cc(cc(c1SC)C)OC(=O)NC CH$IUPAC: InChI=1S/C11H15NO2S/c1-7-5-9(14-11(13)12-3)6-8(2)10(7)15-4/h5-6H,1-4H3,(H,12,13) CH$LINK: CAS 2032-65-7 CH$LINK: INCHIKEY YFBPRJGDJKVWAH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004742; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenoxy compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027292.txt b/BAFG/MSBNK-BAFG-CSL23111027292.txt index d63868b80a8..7b3a2ebda6c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027292.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027292.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cc(cc(c1SC)C)OC(=O)NC CH$IUPAC: InChI=1S/C11H15NO2S/c1-7-5-9(14-11(13)12-3)6-8(2)10(7)15-4/h5-6H,1-4H3,(H,12,13) CH$LINK: CAS 2032-65-7 CH$LINK: INCHIKEY YFBPRJGDJKVWAH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004742; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenoxy compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027293.txt b/BAFG/MSBNK-BAFG-CSL23111027293.txt index ec04290c355..8035ec558a6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027293.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027293.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cc(cc(c1SC)C)OC(=O)NC CH$IUPAC: InChI=1S/C11H15NO2S/c1-7-5-9(14-11(13)12-3)6-8(2)10(7)15-4/h5-6H,1-4H3,(H,12,13) CH$LINK: CAS 2032-65-7 CH$LINK: INCHIKEY YFBPRJGDJKVWAH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004742; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenoxy compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027294.txt b/BAFG/MSBNK-BAFG-CSL23111027294.txt index 8e0c290f39d..88d097a9a39 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027294.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027294.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cc(cc(c1SC)C)OC(=O)NC CH$IUPAC: InChI=1S/C11H15NO2S/c1-7-5-9(14-11(13)12-3)6-8(2)10(7)15-4/h5-6H,1-4H3,(H,12,13) CH$LINK: CAS 2032-65-7 CH$LINK: INCHIKEY YFBPRJGDJKVWAH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004742; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenoxy compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027295.txt b/BAFG/MSBNK-BAFG-CSL23111027295.txt index 9184881e9cc..5f5a2a18c03 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027295.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027295.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cc(cc(c1SC)C)OC(=O)NC CH$IUPAC: InChI=1S/C11H15NO2S/c1-7-5-9(14-11(13)12-3)6-8(2)10(7)15-4/h5-6H,1-4H3,(H,12,13) CH$LINK: CAS 2032-65-7 CH$LINK: INCHIKEY YFBPRJGDJKVWAH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004742; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenoxy compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027296.txt b/BAFG/MSBNK-BAFG-CSL23111027296.txt index b22bb19098a..6a144120436 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027296.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027296.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cc(cc(c1SC)C)OC(=O)NC CH$IUPAC: InChI=1S/C11H15NO2S/c1-7-5-9(14-11(13)12-3)6-8(2)10(7)15-4/h5-6H,1-4H3,(H,12,13) CH$LINK: CAS 2032-65-7 CH$LINK: INCHIKEY YFBPRJGDJKVWAH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004742; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenoxy compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027297.txt b/BAFG/MSBNK-BAFG-CSL23111027297.txt index 3941fbe5aea..f5ef96db60a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027297.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027297.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cc(cc(c1SC)C)OC(=O)NC CH$IUPAC: InChI=1S/C11H15NO2S/c1-7-5-9(14-11(13)12-3)6-8(2)10(7)15-4/h5-6H,1-4H3,(H,12,13) CH$LINK: CAS 2032-65-7 CH$LINK: INCHIKEY YFBPRJGDJKVWAH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004742; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenoxy compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027298.txt b/BAFG/MSBNK-BAFG-CSL23111027298.txt index c3f6b2453fc..0419ec165c0 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027298.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027298.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cc(cc(c1SC)C)OC(=O)NC CH$IUPAC: InChI=1S/C11H15NO2S/c1-7-5-9(14-11(13)12-3)6-8(2)10(7)15-4/h5-6H,1-4H3,(H,12,13) CH$LINK: CAS 2032-65-7 CH$LINK: INCHIKEY YFBPRJGDJKVWAH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004742; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenoxy compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027299.txt b/BAFG/MSBNK-BAFG-CSL23111027299.txt index 8f9ba06a792..46a420dd963 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027299.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027299.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cc(cc(c1SC)C)OC(=O)NC CH$IUPAC: InChI=1S/C11H15NO2S/c1-7-5-9(14-11(13)12-3)6-8(2)10(7)15-4/h5-6H,1-4H3,(H,12,13) CH$LINK: CAS 2032-65-7 CH$LINK: INCHIKEY YFBPRJGDJKVWAH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004742; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenoxy compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027300.txt b/BAFG/MSBNK-BAFG-CSL23111027300.txt index 1dc808ef4f9..eca8b4a6549 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027300.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027300.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cc(cc(c1SC)C)OC(=O)NC CH$IUPAC: InChI=1S/C11H15NO2S/c1-7-5-9(14-11(13)12-3)6-8(2)10(7)15-4/h5-6H,1-4H3,(H,12,13) CH$LINK: CAS 2032-65-7 CH$LINK: INCHIKEY YFBPRJGDJKVWAH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004742; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenoxy compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027301.txt b/BAFG/MSBNK-BAFG-CSL23111027301.txt index 1373ad79901..c224208f652 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027301.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027301.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cc(cc(c1SC)C)OC(=O)NC CH$IUPAC: InChI=1S/C11H15NO2S/c1-7-5-9(14-11(13)12-3)6-8(2)10(7)15-4/h5-6H,1-4H3,(H,12,13) CH$LINK: CAS 2032-65-7 CH$LINK: INCHIKEY YFBPRJGDJKVWAH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004742; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenoxy compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027302.txt b/BAFG/MSBNK-BAFG-CSL23111027302.txt index 1c1a9357ad5..c2f3a300b42 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027302.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027302.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cc(cc(c1SC)C)OC(=O)NC CH$IUPAC: InChI=1S/C11H15NO2S/c1-7-5-9(14-11(13)12-3)6-8(2)10(7)15-4/h5-6H,1-4H3,(H,12,13) CH$LINK: CAS 2032-65-7 CH$LINK: INCHIKEY YFBPRJGDJKVWAH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004742; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenoxy compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027303.txt b/BAFG/MSBNK-BAFG-CSL23111027303.txt index 1bb333b59ef..cdffba0f5a0 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027303.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027303.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C(=O)C1=C(N=CC=C1)S(=O)(=O)NC(=O)NC2=NC(=CC(=N2)OC)OC CH$IUPAC: InChI=1S/C15H18N6O6S/c1-21(2)13(22)9-6-5-7-16-12(9)28(24,25)20-15(23)19-14-17-10(26-3)8-11(18-14)27-4/h5-8H,1-4H3,(H2,17,18,19,20,23) CH$LINK: CAS 111991-09-4 CH$LINK: INCHIKEY RTCOGUMHFFWOJV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001861; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridinesulfonamides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027304.txt b/BAFG/MSBNK-BAFG-CSL23111027304.txt index ab36c39d38d..6f250c30beb 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027304.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027304.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C(=O)C1=C(N=CC=C1)S(=O)(=O)NC(=O)NC2=NC(=CC(=N2)OC)OC CH$IUPAC: InChI=1S/C15H18N6O6S/c1-21(2)13(22)9-6-5-7-16-12(9)28(24,25)20-15(23)19-14-17-10(26-3)8-11(18-14)27-4/h5-8H,1-4H3,(H2,17,18,19,20,23) CH$LINK: CAS 111991-09-4 CH$LINK: INCHIKEY RTCOGUMHFFWOJV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001861; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridinesulfonamides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027305.txt b/BAFG/MSBNK-BAFG-CSL23111027305.txt index 599c6c26b37..304123d4f98 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027305.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027305.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C(=O)C1=C(N=CC=C1)S(=O)(=O)NC(=O)NC2=NC(=CC(=N2)OC)OC CH$IUPAC: InChI=1S/C15H18N6O6S/c1-21(2)13(22)9-6-5-7-16-12(9)28(24,25)20-15(23)19-14-17-10(26-3)8-11(18-14)27-4/h5-8H,1-4H3,(H2,17,18,19,20,23) CH$LINK: CAS 111991-09-4 CH$LINK: INCHIKEY RTCOGUMHFFWOJV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001861; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridinesulfonamides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027306.txt b/BAFG/MSBNK-BAFG-CSL23111027306.txt index b6cb785e6af..0cdb012e2ed 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027306.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027306.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C(=O)C1=C(N=CC=C1)S(=O)(=O)NC(=O)NC2=NC(=CC(=N2)OC)OC CH$IUPAC: InChI=1S/C15H18N6O6S/c1-21(2)13(22)9-6-5-7-16-12(9)28(24,25)20-15(23)19-14-17-10(26-3)8-11(18-14)27-4/h5-8H,1-4H3,(H2,17,18,19,20,23) CH$LINK: CAS 111991-09-4 CH$LINK: INCHIKEY RTCOGUMHFFWOJV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001861; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridinesulfonamides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027307.txt b/BAFG/MSBNK-BAFG-CSL23111027307.txt index 6db3f484570..41dffb0ab72 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027307.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027307.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C(=O)C1=C(N=CC=C1)S(=O)(=O)NC(=O)NC2=NC(=CC(=N2)OC)OC CH$IUPAC: InChI=1S/C15H18N6O6S/c1-21(2)13(22)9-6-5-7-16-12(9)28(24,25)20-15(23)19-14-17-10(26-3)8-11(18-14)27-4/h5-8H,1-4H3,(H2,17,18,19,20,23) CH$LINK: CAS 111991-09-4 CH$LINK: INCHIKEY RTCOGUMHFFWOJV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001861; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridinesulfonamides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027308.txt b/BAFG/MSBNK-BAFG-CSL23111027308.txt index d707aeab741..2c906b67fa1 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027308.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027308.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C(=O)C1=C(N=CC=C1)S(=O)(=O)NC(=O)NC2=NC(=CC(=N2)OC)OC CH$IUPAC: InChI=1S/C15H18N6O6S/c1-21(2)13(22)9-6-5-7-16-12(9)28(24,25)20-15(23)19-14-17-10(26-3)8-11(18-14)27-4/h5-8H,1-4H3,(H2,17,18,19,20,23) CH$LINK: CAS 111991-09-4 CH$LINK: INCHIKEY RTCOGUMHFFWOJV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001861; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridinesulfonamides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027309.txt b/BAFG/MSBNK-BAFG-CSL23111027309.txt index 9129234836f..728522dfe03 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027309.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027309.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C(=O)C1=C(N=CC=C1)S(=O)(=O)NC(=O)NC2=NC(=CC(=N2)OC)OC CH$IUPAC: InChI=1S/C15H18N6O6S/c1-21(2)13(22)9-6-5-7-16-12(9)28(24,25)20-15(23)19-14-17-10(26-3)8-11(18-14)27-4/h5-8H,1-4H3,(H2,17,18,19,20,23) CH$LINK: CAS 111991-09-4 CH$LINK: INCHIKEY RTCOGUMHFFWOJV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001861; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridinesulfonamides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027310.txt b/BAFG/MSBNK-BAFG-CSL23111027310.txt index be956c61081..b8add5d7352 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027310.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027310.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C(=O)C1=C(N=CC=C1)S(=O)(=O)NC(=O)NC2=NC(=CC(=N2)OC)OC CH$IUPAC: InChI=1S/C15H18N6O6S/c1-21(2)13(22)9-6-5-7-16-12(9)28(24,25)20-15(23)19-14-17-10(26-3)8-11(18-14)27-4/h5-8H,1-4H3,(H2,17,18,19,20,23) CH$LINK: CAS 111991-09-4 CH$LINK: INCHIKEY RTCOGUMHFFWOJV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001861; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridinesulfonamides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027311.txt b/BAFG/MSBNK-BAFG-CSL23111027311.txt index 2dee93e1172..fce67446eb5 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027311.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027311.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C(=O)C1=C(N=CC=C1)S(=O)(=O)NC(=O)NC2=NC(=CC(=N2)OC)OC CH$IUPAC: InChI=1S/C15H18N6O6S/c1-21(2)13(22)9-6-5-7-16-12(9)28(24,25)20-15(23)19-14-17-10(26-3)8-11(18-14)27-4/h5-8H,1-4H3,(H2,17,18,19,20,23) CH$LINK: CAS 111991-09-4 CH$LINK: INCHIKEY RTCOGUMHFFWOJV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001861; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridinesulfonamides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027312.txt b/BAFG/MSBNK-BAFG-CSL23111027312.txt index 60124763041..e668b735183 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027312.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027312.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C(=O)C1=C(N=CC=C1)S(=O)(=O)NC(=O)NC2=NC(=CC(=N2)OC)OC CH$IUPAC: InChI=1S/C15H18N6O6S/c1-21(2)13(22)9-6-5-7-16-12(9)28(24,25)20-15(23)19-14-17-10(26-3)8-11(18-14)27-4/h5-8H,1-4H3,(H2,17,18,19,20,23) CH$LINK: CAS 111991-09-4 CH$LINK: INCHIKEY RTCOGUMHFFWOJV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001861; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridinesulfonamides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027313.txt b/BAFG/MSBNK-BAFG-CSL23111027313.txt index 5c4108add2e..2dc6027df5b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027313.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027313.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C(=O)C1=C(N=CC=C1)S(=O)(=O)NC(=O)NC2=NC(=CC(=N2)OC)OC CH$IUPAC: InChI=1S/C15H18N6O6S/c1-21(2)13(22)9-6-5-7-16-12(9)28(24,25)20-15(23)19-14-17-10(26-3)8-11(18-14)27-4/h5-8H,1-4H3,(H2,17,18,19,20,23) CH$LINK: CAS 111991-09-4 CH$LINK: INCHIKEY RTCOGUMHFFWOJV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001861; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridinesulfonamides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027314.txt b/BAFG/MSBNK-BAFG-CSL23111027314.txt index e30fe97c84b..58a89c9c765 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027314.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027314.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C(=O)C1=C(N=CC=C1)S(=O)(=O)NC(=O)NC2=NC(=CC(=N2)OC)OC CH$IUPAC: InChI=1S/C15H18N6O6S/c1-21(2)13(22)9-6-5-7-16-12(9)28(24,25)20-15(23)19-14-17-10(26-3)8-11(18-14)27-4/h5-8H,1-4H3,(H2,17,18,19,20,23) CH$LINK: CAS 111991-09-4 CH$LINK: INCHIKEY RTCOGUMHFFWOJV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001861; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridinesulfonamides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027315.txt b/BAFG/MSBNK-BAFG-CSL23111027315.txt index 66d5b72dfe1..e7b9b2794dc 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027315.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027315.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C(=O)C1=C(N=CC=C1)S(=O)(=O)NC(=O)NC2=NC(=CC(=N2)OC)OC CH$IUPAC: InChI=1S/C15H18N6O6S/c1-21(2)13(22)9-6-5-7-16-12(9)28(24,25)20-15(23)19-14-17-10(26-3)8-11(18-14)27-4/h5-8H,1-4H3,(H2,17,18,19,20,23) CH$LINK: CAS 111991-09-4 CH$LINK: INCHIKEY RTCOGUMHFFWOJV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001861; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridinesulfonamides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027316.txt b/BAFG/MSBNK-BAFG-CSL23111027316.txt index 5467d5bc59b..146591276ac 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027316.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027316.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C(=O)C1=C(N=CC=C1)S(=O)(=O)NC(=O)NC2=NC(=CC(=N2)OC)OC CH$IUPAC: InChI=1S/C15H18N6O6S/c1-21(2)13(22)9-6-5-7-16-12(9)28(24,25)20-15(23)19-14-17-10(26-3)8-11(18-14)27-4/h5-8H,1-4H3,(H2,17,18,19,20,23) CH$LINK: CAS 111991-09-4 CH$LINK: INCHIKEY RTCOGUMHFFWOJV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001861; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridinesulfonamides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027317.txt b/BAFG/MSBNK-BAFG-CSL23111027317.txt index 7b79bdf4912..b222b8bff8c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027317.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027317.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C(=O)C1=C(N=CC=C1)S(=O)(=O)NC(=O)NC2=NC(=CC(=N2)OC)OC CH$IUPAC: InChI=1S/C15H18N6O6S/c1-21(2)13(22)9-6-5-7-16-12(9)28(24,25)20-15(23)19-14-17-10(26-3)8-11(18-14)27-4/h5-8H,1-4H3,(H2,17,18,19,20,23) CH$LINK: CAS 111991-09-4 CH$LINK: INCHIKEY RTCOGUMHFFWOJV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001861; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridinesulfonamides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027318.txt b/BAFG/MSBNK-BAFG-CSL23111027318.txt index b37a106afbe..af961f3f2e3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027318.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027318.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C(=O)C1=C(N=CC=C1)S(=O)(=O)NC(=O)NC2=NC(=CC(=N2)OC)OC CH$IUPAC: InChI=1S/C15H18N6O6S/c1-21(2)13(22)9-6-5-7-16-12(9)28(24,25)20-15(23)19-14-17-10(26-3)8-11(18-14)27-4/h5-8H,1-4H3,(H2,17,18,19,20,23) CH$LINK: CAS 111991-09-4 CH$LINK: INCHIKEY RTCOGUMHFFWOJV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001861; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridinesulfonamides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027319.txt b/BAFG/MSBNK-BAFG-CSL23111027319.txt index ba5396bb6d7..94a5156ce28 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027319.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027319.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=CC=CC=C2CCC(F)(F)F CH$IUPAC: InChI=1S/C15H16F3N5O4S/c1-9-19-12(22-14(20-9)27-2)21-13(24)23-28(25,26)11-6-4-3-5-10(11)7-8-15(16,17)18/h3-6H,7-8H2,1-2H3,(H2,19,20,21,22,23,24) CH$LINK: CAS 94125-34-5 CH$LINK: INCHIKEY LTUNNEGNEKBSEH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027320.txt b/BAFG/MSBNK-BAFG-CSL23111027320.txt index 0ef00813ff7..b57959c1988 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027320.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027320.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=CC=CC=C2CCC(F)(F)F CH$IUPAC: InChI=1S/C15H16F3N5O4S/c1-9-19-12(22-14(20-9)27-2)21-13(24)23-28(25,26)11-6-4-3-5-10(11)7-8-15(16,17)18/h3-6H,7-8H2,1-2H3,(H2,19,20,21,22,23,24) CH$LINK: CAS 94125-34-5 CH$LINK: INCHIKEY LTUNNEGNEKBSEH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027321.txt b/BAFG/MSBNK-BAFG-CSL23111027321.txt index baf599306ad..7bacf150e2c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027321.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027321.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=CC=CC=C2CCC(F)(F)F CH$IUPAC: InChI=1S/C15H16F3N5O4S/c1-9-19-12(22-14(20-9)27-2)21-13(24)23-28(25,26)11-6-4-3-5-10(11)7-8-15(16,17)18/h3-6H,7-8H2,1-2H3,(H2,19,20,21,22,23,24) CH$LINK: CAS 94125-34-5 CH$LINK: INCHIKEY LTUNNEGNEKBSEH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027322.txt b/BAFG/MSBNK-BAFG-CSL23111027322.txt index d7459d121b1..e67fbea09aa 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027322.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027322.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=CC=CC=C2CCC(F)(F)F CH$IUPAC: InChI=1S/C15H16F3N5O4S/c1-9-19-12(22-14(20-9)27-2)21-13(24)23-28(25,26)11-6-4-3-5-10(11)7-8-15(16,17)18/h3-6H,7-8H2,1-2H3,(H2,19,20,21,22,23,24) CH$LINK: CAS 94125-34-5 CH$LINK: INCHIKEY LTUNNEGNEKBSEH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027323.txt b/BAFG/MSBNK-BAFG-CSL23111027323.txt index 1cef7968c0e..2f8442ce93f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027323.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027323.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=CC=CC=C2CCC(F)(F)F CH$IUPAC: InChI=1S/C15H16F3N5O4S/c1-9-19-12(22-14(20-9)27-2)21-13(24)23-28(25,26)11-6-4-3-5-10(11)7-8-15(16,17)18/h3-6H,7-8H2,1-2H3,(H2,19,20,21,22,23,24) CH$LINK: CAS 94125-34-5 CH$LINK: INCHIKEY LTUNNEGNEKBSEH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027324.txt b/BAFG/MSBNK-BAFG-CSL23111027324.txt index 623b381fec3..7b02523b4ed 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027324.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027324.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=CC=CC=C2CCC(F)(F)F CH$IUPAC: InChI=1S/C15H16F3N5O4S/c1-9-19-12(22-14(20-9)27-2)21-13(24)23-28(25,26)11-6-4-3-5-10(11)7-8-15(16,17)18/h3-6H,7-8H2,1-2H3,(H2,19,20,21,22,23,24) CH$LINK: CAS 94125-34-5 CH$LINK: INCHIKEY LTUNNEGNEKBSEH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027325.txt b/BAFG/MSBNK-BAFG-CSL23111027325.txt index 90dd42b74a8..6adb0649d48 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027325.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027325.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=CC=CC=C2CCC(F)(F)F CH$IUPAC: InChI=1S/C15H16F3N5O4S/c1-9-19-12(22-14(20-9)27-2)21-13(24)23-28(25,26)11-6-4-3-5-10(11)7-8-15(16,17)18/h3-6H,7-8H2,1-2H3,(H2,19,20,21,22,23,24) CH$LINK: CAS 94125-34-5 CH$LINK: INCHIKEY LTUNNEGNEKBSEH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027326.txt b/BAFG/MSBNK-BAFG-CSL23111027326.txt index b82196d2595..58e6ca8eccc 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027326.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027326.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=CC=CC=C2CCC(F)(F)F CH$IUPAC: InChI=1S/C15H16F3N5O4S/c1-9-19-12(22-14(20-9)27-2)21-13(24)23-28(25,26)11-6-4-3-5-10(11)7-8-15(16,17)18/h3-6H,7-8H2,1-2H3,(H2,19,20,21,22,23,24) CH$LINK: CAS 94125-34-5 CH$LINK: INCHIKEY LTUNNEGNEKBSEH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027327.txt b/BAFG/MSBNK-BAFG-CSL23111027327.txt index de92646f7dd..a901283fb0d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027327.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027327.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=CC=CC=C2CCC(F)(F)F CH$IUPAC: InChI=1S/C15H16F3N5O4S/c1-9-19-12(22-14(20-9)27-2)21-13(24)23-28(25,26)11-6-4-3-5-10(11)7-8-15(16,17)18/h3-6H,7-8H2,1-2H3,(H2,19,20,21,22,23,24) CH$LINK: CAS 94125-34-5 CH$LINK: INCHIKEY LTUNNEGNEKBSEH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027328.txt b/BAFG/MSBNK-BAFG-CSL23111027328.txt index 9090a6bae19..1a61055de56 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027328.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027328.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=CC=CC=C2CCC(F)(F)F CH$IUPAC: InChI=1S/C15H16F3N5O4S/c1-9-19-12(22-14(20-9)27-2)21-13(24)23-28(25,26)11-6-4-3-5-10(11)7-8-15(16,17)18/h3-6H,7-8H2,1-2H3,(H2,19,20,21,22,23,24) CH$LINK: CAS 94125-34-5 CH$LINK: INCHIKEY LTUNNEGNEKBSEH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027329.txt b/BAFG/MSBNK-BAFG-CSL23111027329.txt index 43dadf3e5a8..1a716d2652d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027329.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027329.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=CC=CC=C2CCC(F)(F)F CH$IUPAC: InChI=1S/C15H16F3N5O4S/c1-9-19-12(22-14(20-9)27-2)21-13(24)23-28(25,26)11-6-4-3-5-10(11)7-8-15(16,17)18/h3-6H,7-8H2,1-2H3,(H2,19,20,21,22,23,24) CH$LINK: CAS 94125-34-5 CH$LINK: INCHIKEY LTUNNEGNEKBSEH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027330.txt b/BAFG/MSBNK-BAFG-CSL23111027330.txt index 421bf840970..681e8a1369a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027330.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027330.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=CC=CC=C2CCC(F)(F)F CH$IUPAC: InChI=1S/C15H16F3N5O4S/c1-9-19-12(22-14(20-9)27-2)21-13(24)23-28(25,26)11-6-4-3-5-10(11)7-8-15(16,17)18/h3-6H,7-8H2,1-2H3,(H2,19,20,21,22,23,24) CH$LINK: CAS 94125-34-5 CH$LINK: INCHIKEY LTUNNEGNEKBSEH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027331.txt b/BAFG/MSBNK-BAFG-CSL23111027331.txt index 050b606a790..a057eb7cc84 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027331.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027331.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=CC=CC=C2CCC(F)(F)F CH$IUPAC: InChI=1S/C15H16F3N5O4S/c1-9-19-12(22-14(20-9)27-2)21-13(24)23-28(25,26)11-6-4-3-5-10(11)7-8-15(16,17)18/h3-6H,7-8H2,1-2H3,(H2,19,20,21,22,23,24) CH$LINK: CAS 94125-34-5 CH$LINK: INCHIKEY LTUNNEGNEKBSEH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027332.txt b/BAFG/MSBNK-BAFG-CSL23111027332.txt index a27c8181dca..775e6d79cb0 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027332.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027332.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=CC=CC=C2CCC(F)(F)F CH$IUPAC: InChI=1S/C15H16F3N5O4S/c1-9-19-12(22-14(20-9)27-2)21-13(24)23-28(25,26)11-6-4-3-5-10(11)7-8-15(16,17)18/h3-6H,7-8H2,1-2H3,(H2,19,20,21,22,23,24) CH$LINK: CAS 94125-34-5 CH$LINK: INCHIKEY LTUNNEGNEKBSEH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027333.txt b/BAFG/MSBNK-BAFG-CSL23111027333.txt index 463523e8eab..a9cf385fedd 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027333.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027333.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=CC=CC=C2CCC(F)(F)F CH$IUPAC: InChI=1S/C15H16F3N5O4S/c1-9-19-12(22-14(20-9)27-2)21-13(24)23-28(25,26)11-6-4-3-5-10(11)7-8-15(16,17)18/h3-6H,7-8H2,1-2H3,(H2,19,20,21,22,23,24) CH$LINK: CAS 94125-34-5 CH$LINK: INCHIKEY LTUNNEGNEKBSEH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027334.txt b/BAFG/MSBNK-BAFG-CSL23111027334.txt index 5724c62aa3e..b4734bf9d62 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027334.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027334.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=CC=CC=C2CCC(F)(F)F CH$IUPAC: InChI=1S/C15H16F3N5O4S/c1-9-19-12(22-14(20-9)27-2)21-13(24)23-28(25,26)11-6-4-3-5-10(11)7-8-15(16,17)18/h3-6H,7-8H2,1-2H3,(H2,19,20,21,22,23,24) CH$LINK: CAS 94125-34-5 CH$LINK: INCHIKEY LTUNNEGNEKBSEH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027335.txt b/BAFG/MSBNK-BAFG-CSL23111027335.txt index e2d78ddf5c7..6fb5549320b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027335.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027335.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C2C(=C1)N=C(S2)N CH$IUPAC: InChI=1S/C7H6N2S/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H2,8,9) CH$LINK: CAS 136-95-8 CH$LINK: INCHIKEY UHGULLIUJBCTEF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027336.txt b/BAFG/MSBNK-BAFG-CSL23111027336.txt index baaa3224d03..6f1944f4740 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027336.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027336.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C2C(=C1)N=C(S2)N CH$IUPAC: InChI=1S/C7H6N2S/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H2,8,9) CH$LINK: CAS 136-95-8 CH$LINK: INCHIKEY UHGULLIUJBCTEF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027337.txt b/BAFG/MSBNK-BAFG-CSL23111027337.txt index a5ca44f85c7..b2206c77b8c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027337.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027337.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C2C(=C1)N=C(S2)N CH$IUPAC: InChI=1S/C7H6N2S/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H2,8,9) CH$LINK: CAS 136-95-8 CH$LINK: INCHIKEY UHGULLIUJBCTEF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027338.txt b/BAFG/MSBNK-BAFG-CSL23111027338.txt index f7042b6943d..c5aacee22ba 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027338.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027338.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C2C(=C1)N=C(S2)N CH$IUPAC: InChI=1S/C7H6N2S/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H2,8,9) CH$LINK: CAS 136-95-8 CH$LINK: INCHIKEY UHGULLIUJBCTEF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027339.txt b/BAFG/MSBNK-BAFG-CSL23111027339.txt index feef74d19b0..59cc50fd22c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027339.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027339.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C2C(=C1)N=C(S2)N CH$IUPAC: InChI=1S/C7H6N2S/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H2,8,9) CH$LINK: CAS 136-95-8 CH$LINK: INCHIKEY UHGULLIUJBCTEF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027340.txt b/BAFG/MSBNK-BAFG-CSL23111027340.txt index a55ba342868..d98c1a83887 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027340.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027340.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C2C(=C1)N=C(S2)N CH$IUPAC: InChI=1S/C7H6N2S/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H2,8,9) CH$LINK: CAS 136-95-8 CH$LINK: INCHIKEY UHGULLIUJBCTEF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027341.txt b/BAFG/MSBNK-BAFG-CSL23111027341.txt index 443dd75273d..f4b8cb62c72 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027341.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027341.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C2C(=C1)N=C(S2)N CH$IUPAC: InChI=1S/C7H6N2S/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H2,8,9) CH$LINK: CAS 136-95-8 CH$LINK: INCHIKEY UHGULLIUJBCTEF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027342.txt b/BAFG/MSBNK-BAFG-CSL23111027342.txt index beb65afdf9a..2a8dc54fe8e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027342.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027342.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C2C(=C1)N=C(S2)N CH$IUPAC: InChI=1S/C7H6N2S/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H2,8,9) CH$LINK: CAS 136-95-8 CH$LINK: INCHIKEY UHGULLIUJBCTEF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027343.txt b/BAFG/MSBNK-BAFG-CSL23111027343.txt index f500d6f4ab1..9ea77818fdb 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027343.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027343.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C2C(=C1)N=C(S2)N CH$IUPAC: InChI=1S/C7H6N2S/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H2,8,9) CH$LINK: CAS 136-95-8 CH$LINK: INCHIKEY UHGULLIUJBCTEF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027344.txt b/BAFG/MSBNK-BAFG-CSL23111027344.txt index e90772dd83c..46ac8e4e3e8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027344.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027344.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C2C(=C1)C=CC=N2 CH$IUPAC: InChI=1S/C9H7N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-7H CH$LINK: CAS 91-22-5 CH$LINK: INCHIKEY SMWDFEZZVXVKRB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001253; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027345.txt b/BAFG/MSBNK-BAFG-CSL23111027345.txt index 6e7acb4fa14..28c99223569 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027345.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027345.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C2C(=C1)C=CC=N2 CH$IUPAC: InChI=1S/C9H7N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-7H CH$LINK: CAS 91-22-5 CH$LINK: INCHIKEY SMWDFEZZVXVKRB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001253; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027346.txt b/BAFG/MSBNK-BAFG-CSL23111027346.txt index 382c29709f7..087b251f531 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027346.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027346.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C2C(=C1)C=CC=N2 CH$IUPAC: InChI=1S/C9H7N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-7H CH$LINK: CAS 91-22-5 CH$LINK: INCHIKEY SMWDFEZZVXVKRB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001253; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027347.txt b/BAFG/MSBNK-BAFG-CSL23111027347.txt index a4dd6a60283..89a3cca7c2a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027347.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027347.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C2C(=C1)C=CC=N2 CH$IUPAC: InChI=1S/C9H7N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-7H CH$LINK: CAS 91-22-5 CH$LINK: INCHIKEY SMWDFEZZVXVKRB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001253; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027348.txt b/BAFG/MSBNK-BAFG-CSL23111027348.txt index 67f519eafa7..5e0bbc4da40 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027348.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027348.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C2C(=C1)C=CC=N2 CH$IUPAC: InChI=1S/C9H7N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-7H CH$LINK: CAS 91-22-5 CH$LINK: INCHIKEY SMWDFEZZVXVKRB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001253; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027349.txt b/BAFG/MSBNK-BAFG-CSL23111027349.txt index ed0aff5720e..4f467a5b20f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027349.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027349.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C2C(=C1)C=CC=N2 CH$IUPAC: InChI=1S/C9H7N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-7H CH$LINK: CAS 91-22-5 CH$LINK: INCHIKEY SMWDFEZZVXVKRB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001253; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027350.txt b/BAFG/MSBNK-BAFG-CSL23111027350.txt index 77ed4e1ddbd..a5c68c9dee8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027350.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027350.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C2C(=C1)C=CC=N2 CH$IUPAC: InChI=1S/C9H7N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-7H CH$LINK: CAS 91-22-5 CH$LINK: INCHIKEY SMWDFEZZVXVKRB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001253; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027351.txt b/BAFG/MSBNK-BAFG-CSL23111027351.txt index 6afe895d9bb..5b422be64d7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027351.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027351.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C2C(=C1)C=CC=N2 CH$IUPAC: InChI=1S/C9H7N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-7H CH$LINK: CAS 91-22-5 CH$LINK: INCHIKEY SMWDFEZZVXVKRB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001253; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027352.txt b/BAFG/MSBNK-BAFG-CSL23111027352.txt index 225ced57e2b..d6b59176bd3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027352.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027352.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C2C(=C1)C=CC=N2 CH$IUPAC: InChI=1S/C9H7N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-7H CH$LINK: CAS 91-22-5 CH$LINK: INCHIKEY SMWDFEZZVXVKRB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001253; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027353.txt b/BAFG/MSBNK-BAFG-CSL23111027353.txt index 487fe2af663..da9e5a324f6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027353.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027353.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=C(C=C(C=C1Cl)Cl)N CH$IUPAC: InChI=1S/C6H5Cl2N/c7-4-1-5(8)3-6(9)2-4/h1-3H,9H2 CH$LINK: CAS 626-43-7 CH$LINK: INCHIKEY UQRLKWGPEVNVHT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027354.txt b/BAFG/MSBNK-BAFG-CSL23111027354.txt index c427193e6da..9fa312ae4c3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027354.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027354.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=C(C=C(C=C1Cl)Cl)N CH$IUPAC: InChI=1S/C6H5Cl2N/c7-4-1-5(8)3-6(9)2-4/h1-3H,9H2 CH$LINK: CAS 626-43-7 CH$LINK: INCHIKEY UQRLKWGPEVNVHT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027355.txt b/BAFG/MSBNK-BAFG-CSL23111027355.txt index e8b366c0d6b..4a03d25b582 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027355.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027355.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=C(C=C(C=C1Cl)Cl)N CH$IUPAC: InChI=1S/C6H5Cl2N/c7-4-1-5(8)3-6(9)2-4/h1-3H,9H2 CH$LINK: CAS 626-43-7 CH$LINK: INCHIKEY UQRLKWGPEVNVHT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027356.txt b/BAFG/MSBNK-BAFG-CSL23111027356.txt index 9011d20e361..ede885db8ed 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027356.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027356.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=C(C=C(C=C1Cl)Cl)N CH$IUPAC: InChI=1S/C6H5Cl2N/c7-4-1-5(8)3-6(9)2-4/h1-3H,9H2 CH$LINK: CAS 626-43-7 CH$LINK: INCHIKEY UQRLKWGPEVNVHT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027357.txt b/BAFG/MSBNK-BAFG-CSL23111027357.txt index b34f193fe26..6eeb1b83bb6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027357.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027357.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=C(C=C(C=C1Cl)Cl)N CH$IUPAC: InChI=1S/C6H5Cl2N/c7-4-1-5(8)3-6(9)2-4/h1-3H,9H2 CH$LINK: CAS 626-43-7 CH$LINK: INCHIKEY UQRLKWGPEVNVHT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027358.txt b/BAFG/MSBNK-BAFG-CSL23111027358.txt index a240e1ecd65..bb2ef40d5bf 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027358.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027358.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=C(C=C(C=C1Cl)Cl)N CH$IUPAC: InChI=1S/C6H5Cl2N/c7-4-1-5(8)3-6(9)2-4/h1-3H,9H2 CH$LINK: CAS 626-43-7 CH$LINK: INCHIKEY UQRLKWGPEVNVHT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027359.txt b/BAFG/MSBNK-BAFG-CSL23111027359.txt index 5a3934cde4e..f9a78f3f741 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027359.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027359.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=C(C=C(C=C1Cl)Cl)N CH$IUPAC: InChI=1S/C6H5Cl2N/c7-4-1-5(8)3-6(9)2-4/h1-3H,9H2 CH$LINK: CAS 626-43-7 CH$LINK: INCHIKEY UQRLKWGPEVNVHT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027360.txt b/BAFG/MSBNK-BAFG-CSL23111027360.txt index 0e062fcbe94..5ca478fa585 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027360.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027360.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=C(C=C(C=C1Cl)Cl)N CH$IUPAC: InChI=1S/C6H5Cl2N/c7-4-1-5(8)3-6(9)2-4/h1-3H,9H2 CH$LINK: CAS 626-43-7 CH$LINK: INCHIKEY UQRLKWGPEVNVHT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027361.txt b/BAFG/MSBNK-BAFG-CSL23111027361.txt index a14522adafb..beb16335eb7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027361.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027361.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=C(C=C(C=C1Cl)Cl)N CH$IUPAC: InChI=1S/C6H5Cl2N/c7-4-1-5(8)3-6(9)2-4/h1-3H,9H2 CH$LINK: CAS 626-43-7 CH$LINK: INCHIKEY UQRLKWGPEVNVHT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027362.txt b/BAFG/MSBNK-BAFG-CSL23111027362.txt index 7b189593e05..8c5fd2ffe7c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027362.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027362.txt @@ -14,6 +14,7 @@ CH$SMILES: O=C(OCC)C1=CC=C(C=C1)N(C)C CH$IUPAC: InChI=1S/C11H15NO2/c1-4-14-11(13)9-5-7-10(8-6-9)12(2)3/h5-8H,4H2,1-3H3 CH$LINK: CAS 10287-53-3 CH$LINK: INCHIKEY FZUGPQWGEGAKET-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027363.txt b/BAFG/MSBNK-BAFG-CSL23111027363.txt index 92834a217ff..31623790913 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027363.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027363.txt @@ -14,6 +14,7 @@ CH$SMILES: O=C(OCC)C1=CC=C(C=C1)N(C)C CH$IUPAC: InChI=1S/C11H15NO2/c1-4-14-11(13)9-5-7-10(8-6-9)12(2)3/h5-8H,4H2,1-3H3 CH$LINK: CAS 10287-53-3 CH$LINK: INCHIKEY FZUGPQWGEGAKET-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027364.txt b/BAFG/MSBNK-BAFG-CSL23111027364.txt index 4e3d31f2f84..64e758e7d60 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027364.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027364.txt @@ -14,6 +14,7 @@ CH$SMILES: O=C(OCC)C1=CC=C(C=C1)N(C)C CH$IUPAC: InChI=1S/C11H15NO2/c1-4-14-11(13)9-5-7-10(8-6-9)12(2)3/h5-8H,4H2,1-3H3 CH$LINK: CAS 10287-53-3 CH$LINK: INCHIKEY FZUGPQWGEGAKET-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027365.txt b/BAFG/MSBNK-BAFG-CSL23111027365.txt index 20bc905c114..f7ae5559150 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027365.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027365.txt @@ -14,6 +14,7 @@ CH$SMILES: O=C(OCC)C1=CC=C(C=C1)N(C)C CH$IUPAC: InChI=1S/C11H15NO2/c1-4-14-11(13)9-5-7-10(8-6-9)12(2)3/h5-8H,4H2,1-3H3 CH$LINK: CAS 10287-53-3 CH$LINK: INCHIKEY FZUGPQWGEGAKET-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027366.txt b/BAFG/MSBNK-BAFG-CSL23111027366.txt index 2589b59c687..63069781445 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027366.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027366.txt @@ -14,6 +14,7 @@ CH$SMILES: O=C(OCC)C1=CC=C(C=C1)N(C)C CH$IUPAC: InChI=1S/C11H15NO2/c1-4-14-11(13)9-5-7-10(8-6-9)12(2)3/h5-8H,4H2,1-3H3 CH$LINK: CAS 10287-53-3 CH$LINK: INCHIKEY FZUGPQWGEGAKET-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027367.txt b/BAFG/MSBNK-BAFG-CSL23111027367.txt index 4760026a396..c4753a4d014 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027367.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027367.txt @@ -14,6 +14,7 @@ CH$SMILES: O=C(OCC)C1=CC=C(C=C1)N(C)C CH$IUPAC: InChI=1S/C11H15NO2/c1-4-14-11(13)9-5-7-10(8-6-9)12(2)3/h5-8H,4H2,1-3H3 CH$LINK: CAS 10287-53-3 CH$LINK: INCHIKEY FZUGPQWGEGAKET-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027368.txt b/BAFG/MSBNK-BAFG-CSL23111027368.txt index 45688b3a076..c1cd86daed4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027368.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027368.txt @@ -14,6 +14,7 @@ CH$SMILES: O=C(OCC)C1=CC=C(C=C1)N(C)C CH$IUPAC: InChI=1S/C11H15NO2/c1-4-14-11(13)9-5-7-10(8-6-9)12(2)3/h5-8H,4H2,1-3H3 CH$LINK: CAS 10287-53-3 CH$LINK: INCHIKEY FZUGPQWGEGAKET-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027369.txt b/BAFG/MSBNK-BAFG-CSL23111027369.txt index e886230f702..b91c695089d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027369.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027369.txt @@ -14,6 +14,7 @@ CH$SMILES: O=C(OCC)C1=CC=C(C=C1)N(C)C CH$IUPAC: InChI=1S/C11H15NO2/c1-4-14-11(13)9-5-7-10(8-6-9)12(2)3/h5-8H,4H2,1-3H3 CH$LINK: CAS 10287-53-3 CH$LINK: INCHIKEY FZUGPQWGEGAKET-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027370.txt b/BAFG/MSBNK-BAFG-CSL23111027370.txt index bcdac63e266..b3f8c445fc6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027370.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027370.txt @@ -14,6 +14,7 @@ CH$SMILES: O=C(OCC)C1=CC=C(C=C1)N(C)C CH$IUPAC: InChI=1S/C11H15NO2/c1-4-14-11(13)9-5-7-10(8-6-9)12(2)3/h5-8H,4H2,1-3H3 CH$LINK: CAS 10287-53-3 CH$LINK: INCHIKEY FZUGPQWGEGAKET-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027371.txt b/BAFG/MSBNK-BAFG-CSL23111027371.txt index e6be1d31750..04a711e9315 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027371.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027371.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)(C)CCNC(CC(=O)O)C(=O)NC(CC1=CC=CC=C1)C(=O)OC CH$IUPAC: InChI=1S/C20H30N2O5/c1-20(2,3)10-11-21-15(13-17(23)24)18(25)22-16(19(26)27-4)12-14-8-6-5-7-9-14/h5-9,15-16,21H,10-13H2,1-4H3,(H,22,25)(H,23,24) CH$LINK: CAS 165450-17-9 CH$LINK: INCHIKEY HLIAVLHNDJUHFG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027372.txt b/BAFG/MSBNK-BAFG-CSL23111027372.txt index 8d6968b4eab..5a0bd95beaf 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027372.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027372.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)(C)CCNC(CC(=O)O)C(=O)NC(CC1=CC=CC=C1)C(=O)OC CH$IUPAC: InChI=1S/C20H30N2O5/c1-20(2,3)10-11-21-15(13-17(23)24)18(25)22-16(19(26)27-4)12-14-8-6-5-7-9-14/h5-9,15-16,21H,10-13H2,1-4H3,(H,22,25)(H,23,24) CH$LINK: CAS 165450-17-9 CH$LINK: INCHIKEY HLIAVLHNDJUHFG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027373.txt b/BAFG/MSBNK-BAFG-CSL23111027373.txt index e33a2b096b6..da4bb055768 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027373.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027373.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)(C)CCNC(CC(=O)O)C(=O)NC(CC1=CC=CC=C1)C(=O)OC CH$IUPAC: InChI=1S/C20H30N2O5/c1-20(2,3)10-11-21-15(13-17(23)24)18(25)22-16(19(26)27-4)12-14-8-6-5-7-9-14/h5-9,15-16,21H,10-13H2,1-4H3,(H,22,25)(H,23,24) CH$LINK: CAS 165450-17-9 CH$LINK: INCHIKEY HLIAVLHNDJUHFG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027374.txt b/BAFG/MSBNK-BAFG-CSL23111027374.txt index 8fa175433a2..22787f06305 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027374.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027374.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)(C)CCNC(CC(=O)O)C(=O)NC(CC1=CC=CC=C1)C(=O)OC CH$IUPAC: InChI=1S/C20H30N2O5/c1-20(2,3)10-11-21-15(13-17(23)24)18(25)22-16(19(26)27-4)12-14-8-6-5-7-9-14/h5-9,15-16,21H,10-13H2,1-4H3,(H,22,25)(H,23,24) CH$LINK: CAS 165450-17-9 CH$LINK: INCHIKEY HLIAVLHNDJUHFG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027375.txt b/BAFG/MSBNK-BAFG-CSL23111027375.txt index ebfd8339919..44e876f7f18 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027375.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027375.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)(C)CCNC(CC(=O)O)C(=O)NC(CC1=CC=CC=C1)C(=O)OC CH$IUPAC: InChI=1S/C20H30N2O5/c1-20(2,3)10-11-21-15(13-17(23)24)18(25)22-16(19(26)27-4)12-14-8-6-5-7-9-14/h5-9,15-16,21H,10-13H2,1-4H3,(H,22,25)(H,23,24) CH$LINK: CAS 165450-17-9 CH$LINK: INCHIKEY HLIAVLHNDJUHFG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027376.txt b/BAFG/MSBNK-BAFG-CSL23111027376.txt index 68fbc6641a9..2b580061239 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027376.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027376.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)(C)CCNC(CC(=O)O)C(=O)NC(CC1=CC=CC=C1)C(=O)OC CH$IUPAC: InChI=1S/C20H30N2O5/c1-20(2,3)10-11-21-15(13-17(23)24)18(25)22-16(19(26)27-4)12-14-8-6-5-7-9-14/h5-9,15-16,21H,10-13H2,1-4H3,(H,22,25)(H,23,24) CH$LINK: CAS 165450-17-9 CH$LINK: INCHIKEY HLIAVLHNDJUHFG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027377.txt b/BAFG/MSBNK-BAFG-CSL23111027377.txt index 4cadb36de2a..2c0dfdf5b20 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027377.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027377.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)(C)CCNC(CC(=O)O)C(=O)NC(CC1=CC=CC=C1)C(=O)OC CH$IUPAC: InChI=1S/C20H30N2O5/c1-20(2,3)10-11-21-15(13-17(23)24)18(25)22-16(19(26)27-4)12-14-8-6-5-7-9-14/h5-9,15-16,21H,10-13H2,1-4H3,(H,22,25)(H,23,24) CH$LINK: CAS 165450-17-9 CH$LINK: INCHIKEY HLIAVLHNDJUHFG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027378.txt b/BAFG/MSBNK-BAFG-CSL23111027378.txt index 347889ef3f5..b48dd77760a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027378.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027378.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)(C)CCNC(CC(=O)O)C(=O)NC(CC1=CC=CC=C1)C(=O)OC CH$IUPAC: InChI=1S/C20H30N2O5/c1-20(2,3)10-11-21-15(13-17(23)24)18(25)22-16(19(26)27-4)12-14-8-6-5-7-9-14/h5-9,15-16,21H,10-13H2,1-4H3,(H,22,25)(H,23,24) CH$LINK: CAS 165450-17-9 CH$LINK: INCHIKEY HLIAVLHNDJUHFG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027379.txt b/BAFG/MSBNK-BAFG-CSL23111027379.txt index c49e1ce7772..ff394f548fb 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027379.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027379.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)(C)CCNC(CC(=O)O)C(=O)NC(CC1=CC=CC=C1)C(=O)OC CH$IUPAC: InChI=1S/C20H30N2O5/c1-20(2,3)10-11-21-15(13-17(23)24)18(25)22-16(19(26)27-4)12-14-8-6-5-7-9-14/h5-9,15-16,21H,10-13H2,1-4H3,(H,22,25)(H,23,24) CH$LINK: CAS 165450-17-9 CH$LINK: INCHIKEY HLIAVLHNDJUHFG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027380.txt b/BAFG/MSBNK-BAFG-CSL23111027380.txt index b589a4ba61e..0395612c058 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027380.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027380.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)C2=CN=CC=C2 CH$IUPAC: InChI=1S/C11H9N/c1-2-5-10(6-3-1)11-7-4-8-12-9-11/h1-9H CH$LINK: CAS 1008-88-4 CH$LINK: INCHIKEY HJKGBRPNSJADMB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002317; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Phenylpyridines AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027381.txt b/BAFG/MSBNK-BAFG-CSL23111027381.txt index d3d3844c6ff..e8fbd2e85a7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027381.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027381.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)C2=CN=CC=C2 CH$IUPAC: InChI=1S/C11H9N/c1-2-5-10(6-3-1)11-7-4-8-12-9-11/h1-9H CH$LINK: CAS 1008-88-4 CH$LINK: INCHIKEY HJKGBRPNSJADMB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002317; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Phenylpyridines AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027382.txt b/BAFG/MSBNK-BAFG-CSL23111027382.txt index 158df112ec4..15c7fe3c968 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027382.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027382.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)C2=CN=CC=C2 CH$IUPAC: InChI=1S/C11H9N/c1-2-5-10(6-3-1)11-7-4-8-12-9-11/h1-9H CH$LINK: CAS 1008-88-4 CH$LINK: INCHIKEY HJKGBRPNSJADMB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002317; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Phenylpyridines AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027383.txt b/BAFG/MSBNK-BAFG-CSL23111027383.txt index c509590aa42..1f81aedc0d9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027383.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027383.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)C2=CN=CC=C2 CH$IUPAC: InChI=1S/C11H9N/c1-2-5-10(6-3-1)11-7-4-8-12-9-11/h1-9H CH$LINK: CAS 1008-88-4 CH$LINK: INCHIKEY HJKGBRPNSJADMB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002317; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Phenylpyridines AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027384.txt b/BAFG/MSBNK-BAFG-CSL23111027384.txt index c497180c93f..614f7fd5c09 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027384.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027384.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)C2=CN=CC=C2 CH$IUPAC: InChI=1S/C11H9N/c1-2-5-10(6-3-1)11-7-4-8-12-9-11/h1-9H CH$LINK: CAS 1008-88-4 CH$LINK: INCHIKEY HJKGBRPNSJADMB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002317; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Phenylpyridines AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027385.txt b/BAFG/MSBNK-BAFG-CSL23111027385.txt index 46075c43d99..fd5d589fe3e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027385.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027385.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)C2=CN=CC=C2 CH$IUPAC: InChI=1S/C11H9N/c1-2-5-10(6-3-1)11-7-4-8-12-9-11/h1-9H CH$LINK: CAS 1008-88-4 CH$LINK: INCHIKEY HJKGBRPNSJADMB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002317; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Phenylpyridines AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027386.txt b/BAFG/MSBNK-BAFG-CSL23111027386.txt index f420989ea44..0331e1997ff 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027386.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027386.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)C2=CN=CC=C2 CH$IUPAC: InChI=1S/C11H9N/c1-2-5-10(6-3-1)11-7-4-8-12-9-11/h1-9H CH$LINK: CAS 1008-88-4 CH$LINK: INCHIKEY HJKGBRPNSJADMB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002317; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Phenylpyridines AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027387.txt b/BAFG/MSBNK-BAFG-CSL23111027387.txt index af3d3fa39eb..994769b87fe 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027387.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027387.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)C2=CN=CC=C2 CH$IUPAC: InChI=1S/C11H9N/c1-2-5-10(6-3-1)11-7-4-8-12-9-11/h1-9H CH$LINK: CAS 1008-88-4 CH$LINK: INCHIKEY HJKGBRPNSJADMB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002317; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Phenylpyridines AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027388.txt b/BAFG/MSBNK-BAFG-CSL23111027388.txt index bcf2de821a2..9089319dc41 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027388.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027388.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)C2=CN=CC=C2 CH$IUPAC: InChI=1S/C11H9N/c1-2-5-10(6-3-1)11-7-4-8-12-9-11/h1-9H CH$LINK: CAS 1008-88-4 CH$LINK: INCHIKEY HJKGBRPNSJADMB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002317; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Phenylpyridines AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027389.txt b/BAFG/MSBNK-BAFG-CSL23111027389.txt index 09810da2dc0..f7eae90d487 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027389.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027389.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(=O)NC1=CC=C(C=C1)N CH$IUPAC: InChI=1S/C8H10N2O/c1-6(11)10-8-4-2-7(9)3-5-8/h2-5H,9H2,1H3,(H,10,11) CH$LINK: CAS 122-80-5 CH$LINK: INCHIKEY CHMBIJAOCISYEW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027390.txt b/BAFG/MSBNK-BAFG-CSL23111027390.txt index cad3753874b..a513e47c565 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027390.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027390.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(=O)NC1=CC=C(C=C1)N CH$IUPAC: InChI=1S/C8H10N2O/c1-6(11)10-8-4-2-7(9)3-5-8/h2-5H,9H2,1H3,(H,10,11) CH$LINK: CAS 122-80-5 CH$LINK: INCHIKEY CHMBIJAOCISYEW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027391.txt b/BAFG/MSBNK-BAFG-CSL23111027391.txt index 918180b6b4e..6218a962f5b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027391.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027391.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(=O)NC1=CC=C(C=C1)N CH$IUPAC: InChI=1S/C8H10N2O/c1-6(11)10-8-4-2-7(9)3-5-8/h2-5H,9H2,1H3,(H,10,11) CH$LINK: CAS 122-80-5 CH$LINK: INCHIKEY CHMBIJAOCISYEW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027392.txt b/BAFG/MSBNK-BAFG-CSL23111027392.txt index 6cf2742991b..da5efbb4676 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027392.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027392.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(=O)NC1=CC=C(C=C1)N CH$IUPAC: InChI=1S/C8H10N2O/c1-6(11)10-8-4-2-7(9)3-5-8/h2-5H,9H2,1H3,(H,10,11) CH$LINK: CAS 122-80-5 CH$LINK: INCHIKEY CHMBIJAOCISYEW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027393.txt b/BAFG/MSBNK-BAFG-CSL23111027393.txt index 6e446a026e6..6380e8fd849 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027393.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027393.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(=O)NC1=CC=C(C=C1)N CH$IUPAC: InChI=1S/C8H10N2O/c1-6(11)10-8-4-2-7(9)3-5-8/h2-5H,9H2,1H3,(H,10,11) CH$LINK: CAS 122-80-5 CH$LINK: INCHIKEY CHMBIJAOCISYEW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027394.txt b/BAFG/MSBNK-BAFG-CSL23111027394.txt index 98b1d01469d..8288de7f5fc 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027394.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027394.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(=O)NC1=CC=C(C=C1)N CH$IUPAC: InChI=1S/C8H10N2O/c1-6(11)10-8-4-2-7(9)3-5-8/h2-5H,9H2,1H3,(H,10,11) CH$LINK: CAS 122-80-5 CH$LINK: INCHIKEY CHMBIJAOCISYEW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027395.txt b/BAFG/MSBNK-BAFG-CSL23111027395.txt index fd31ee57f4f..26b7c3a5aad 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027395.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027395.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(=O)NC1=CC=C(C=C1)N CH$IUPAC: InChI=1S/C8H10N2O/c1-6(11)10-8-4-2-7(9)3-5-8/h2-5H,9H2,1H3,(H,10,11) CH$LINK: CAS 122-80-5 CH$LINK: INCHIKEY CHMBIJAOCISYEW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027396.txt b/BAFG/MSBNK-BAFG-CSL23111027396.txt index 3771e4021f8..97919adb967 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027396.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027396.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(=O)NC1=CC=C(C=C1)N CH$IUPAC: InChI=1S/C8H10N2O/c1-6(11)10-8-4-2-7(9)3-5-8/h2-5H,9H2,1H3,(H,10,11) CH$LINK: CAS 122-80-5 CH$LINK: INCHIKEY CHMBIJAOCISYEW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027397.txt b/BAFG/MSBNK-BAFG-CSL23111027397.txt index 5c72a0b13b7..09de237e115 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027397.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027397.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(=O)NC1=CC=C(C=C1)N CH$IUPAC: InChI=1S/C8H10N2O/c1-6(11)10-8-4-2-7(9)3-5-8/h2-5H,9H2,1H3,(H,10,11) CH$LINK: CAS 122-80-5 CH$LINK: INCHIKEY CHMBIJAOCISYEW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027398.txt b/BAFG/MSBNK-BAFG-CSL23111027398.txt index 29aaa473791..26719ad8d35 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027398.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027398.txt @@ -14,6 +14,7 @@ CH$SMILES: COC1=CC=CC=C1OCC(CO)O CH$IUPAC: InChI=1S/C10H14O4/c1-13-9-4-2-3-5-10(9)14-7-8(12)6-11/h2-5,8,11-12H,6-7H2,1H3 CH$LINK: CAS 93-14-1 CH$LINK: INCHIKEY HSRJKNPTNIJEKV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000138; Organic compounds; Benzenoids; Phenol ethers; Anisoles AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027399.txt b/BAFG/MSBNK-BAFG-CSL23111027399.txt index 9a04ed45cf6..09d03e4b650 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027399.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027399.txt @@ -14,6 +14,7 @@ CH$SMILES: COC1=CC=CC=C1OCC(CO)O CH$IUPAC: InChI=1S/C10H14O4/c1-13-9-4-2-3-5-10(9)14-7-8(12)6-11/h2-5,8,11-12H,6-7H2,1H3 CH$LINK: CAS 93-14-1 CH$LINK: INCHIKEY HSRJKNPTNIJEKV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000138; Organic compounds; Benzenoids; Phenol ethers; Anisoles AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027400.txt b/BAFG/MSBNK-BAFG-CSL23111027400.txt index 8bfe9dc3a1d..6f7b82463fa 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027400.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027400.txt @@ -14,6 +14,7 @@ CH$SMILES: COC1=CC=CC=C1OCC(CO)O CH$IUPAC: InChI=1S/C10H14O4/c1-13-9-4-2-3-5-10(9)14-7-8(12)6-11/h2-5,8,11-12H,6-7H2,1H3 CH$LINK: CAS 93-14-1 CH$LINK: INCHIKEY HSRJKNPTNIJEKV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000138; Organic compounds; Benzenoids; Phenol ethers; Anisoles AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027401.txt b/BAFG/MSBNK-BAFG-CSL23111027401.txt index 9426afda64c..25c232cad02 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027401.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027401.txt @@ -14,6 +14,7 @@ CH$SMILES: COC1=CC=CC=C1OCC(CO)O CH$IUPAC: InChI=1S/C10H14O4/c1-13-9-4-2-3-5-10(9)14-7-8(12)6-11/h2-5,8,11-12H,6-7H2,1H3 CH$LINK: CAS 93-14-1 CH$LINK: INCHIKEY HSRJKNPTNIJEKV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000138; Organic compounds; Benzenoids; Phenol ethers; Anisoles AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027402.txt b/BAFG/MSBNK-BAFG-CSL23111027402.txt index 07117d37248..17d3481c88a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027402.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027402.txt @@ -14,6 +14,7 @@ CH$SMILES: COC1=CC=CC=C1OCC(CO)O CH$IUPAC: InChI=1S/C10H14O4/c1-13-9-4-2-3-5-10(9)14-7-8(12)6-11/h2-5,8,11-12H,6-7H2,1H3 CH$LINK: CAS 93-14-1 CH$LINK: INCHIKEY HSRJKNPTNIJEKV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000138; Organic compounds; Benzenoids; Phenol ethers; Anisoles AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027403.txt b/BAFG/MSBNK-BAFG-CSL23111027403.txt index 15b681a460a..bda873e7266 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027403.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027403.txt @@ -14,6 +14,7 @@ CH$SMILES: COC1=CC=CC=C1OCC(CO)O CH$IUPAC: InChI=1S/C10H14O4/c1-13-9-4-2-3-5-10(9)14-7-8(12)6-11/h2-5,8,11-12H,6-7H2,1H3 CH$LINK: CAS 93-14-1 CH$LINK: INCHIKEY HSRJKNPTNIJEKV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000138; Organic compounds; Benzenoids; Phenol ethers; Anisoles AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027404.txt b/BAFG/MSBNK-BAFG-CSL23111027404.txt index 78e1357e610..a725257ce02 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027404.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027404.txt @@ -14,6 +14,7 @@ CH$SMILES: COC1=CC=CC=C1OCC(CO)O CH$IUPAC: InChI=1S/C10H14O4/c1-13-9-4-2-3-5-10(9)14-7-8(12)6-11/h2-5,8,11-12H,6-7H2,1H3 CH$LINK: CAS 93-14-1 CH$LINK: INCHIKEY HSRJKNPTNIJEKV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000138; Organic compounds; Benzenoids; Phenol ethers; Anisoles AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027405.txt b/BAFG/MSBNK-BAFG-CSL23111027405.txt index 0f93a237a3e..6da35f206ce 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027405.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027405.txt @@ -14,6 +14,7 @@ CH$SMILES: COC1=CC=CC=C1OCC(CO)O CH$IUPAC: InChI=1S/C10H14O4/c1-13-9-4-2-3-5-10(9)14-7-8(12)6-11/h2-5,8,11-12H,6-7H2,1H3 CH$LINK: CAS 93-14-1 CH$LINK: INCHIKEY HSRJKNPTNIJEKV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000138; Organic compounds; Benzenoids; Phenol ethers; Anisoles AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027406.txt b/BAFG/MSBNK-BAFG-CSL23111027406.txt index 5f77daca0b0..61b4a11de4a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027406.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027406.txt @@ -14,6 +14,7 @@ CH$SMILES: COC1=CC=CC=C1OCC(CO)O CH$IUPAC: InChI=1S/C10H14O4/c1-13-9-4-2-3-5-10(9)14-7-8(12)6-11/h2-5,8,11-12H,6-7H2,1H3 CH$LINK: CAS 93-14-1 CH$LINK: INCHIKEY HSRJKNPTNIJEKV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000138; Organic compounds; Benzenoids; Phenol ethers; Anisoles AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027407.txt b/BAFG/MSBNK-BAFG-CSL23111027407.txt index aaa75f82e5e..287ce351199 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027407.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027407.txt @@ -14,6 +14,7 @@ CH$SMILES: N=1C=C(N=C(C1C)C)C CH$IUPAC: InChI=1S/C7H10N2/c1-5-4-8-6(2)7(3)9-5/h4H,1-3H3 CH$LINK: CAS 14667-55-1 CH$LINK: INCHIKEY IAEGWXHKWJGQAZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000067; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrazines AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027408.txt b/BAFG/MSBNK-BAFG-CSL23111027408.txt index 3e94e8a0735..46e305e9ee6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027408.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027408.txt @@ -14,6 +14,7 @@ CH$SMILES: N=1C=C(N=C(C1C)C)C CH$IUPAC: InChI=1S/C7H10N2/c1-5-4-8-6(2)7(3)9-5/h4H,1-3H3 CH$LINK: CAS 14667-55-1 CH$LINK: INCHIKEY IAEGWXHKWJGQAZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000067; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrazines AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027409.txt b/BAFG/MSBNK-BAFG-CSL23111027409.txt index 7cc04fe59ea..0b72f3e4d86 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027409.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027409.txt @@ -14,6 +14,7 @@ CH$SMILES: N=1C=C(N=C(C1C)C)C CH$IUPAC: InChI=1S/C7H10N2/c1-5-4-8-6(2)7(3)9-5/h4H,1-3H3 CH$LINK: CAS 14667-55-1 CH$LINK: INCHIKEY IAEGWXHKWJGQAZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000067; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrazines AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027410.txt b/BAFG/MSBNK-BAFG-CSL23111027410.txt index 5b9510c155d..ad8ae65a8e4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027410.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027410.txt @@ -14,6 +14,7 @@ CH$SMILES: N=1C=C(N=C(C1C)C)C CH$IUPAC: InChI=1S/C7H10N2/c1-5-4-8-6(2)7(3)9-5/h4H,1-3H3 CH$LINK: CAS 14667-55-1 CH$LINK: INCHIKEY IAEGWXHKWJGQAZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000067; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrazines AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027411.txt b/BAFG/MSBNK-BAFG-CSL23111027411.txt index e28b9cae6a0..3b3b170515e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027411.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027411.txt @@ -14,6 +14,7 @@ CH$SMILES: N=1C=C(N=C(C1C)C)C CH$IUPAC: InChI=1S/C7H10N2/c1-5-4-8-6(2)7(3)9-5/h4H,1-3H3 CH$LINK: CAS 14667-55-1 CH$LINK: INCHIKEY IAEGWXHKWJGQAZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000067; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrazines AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027412.txt b/BAFG/MSBNK-BAFG-CSL23111027412.txt index e9395c45d6c..eb3d61bc0c8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027412.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027412.txt @@ -14,6 +14,7 @@ CH$SMILES: N=1C=C(N=C(C1C)C)C CH$IUPAC: InChI=1S/C7H10N2/c1-5-4-8-6(2)7(3)9-5/h4H,1-3H3 CH$LINK: CAS 14667-55-1 CH$LINK: INCHIKEY IAEGWXHKWJGQAZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000067; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrazines AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027413.txt b/BAFG/MSBNK-BAFG-CSL23111027413.txt index c285cd132f4..4964fac2e90 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027413.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027413.txt @@ -14,6 +14,7 @@ CH$SMILES: N=1C=C(N=C(C1C)C)C CH$IUPAC: InChI=1S/C7H10N2/c1-5-4-8-6(2)7(3)9-5/h4H,1-3H3 CH$LINK: CAS 14667-55-1 CH$LINK: INCHIKEY IAEGWXHKWJGQAZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000067; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrazines AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027414.txt b/BAFG/MSBNK-BAFG-CSL23111027414.txt index 5fb172bf4e6..fc6f4a51f2c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027414.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027414.txt @@ -14,6 +14,7 @@ CH$SMILES: N=1C=C(N=C(C1C)C)C CH$IUPAC: InChI=1S/C7H10N2/c1-5-4-8-6(2)7(3)9-5/h4H,1-3H3 CH$LINK: CAS 14667-55-1 CH$LINK: INCHIKEY IAEGWXHKWJGQAZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000067; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrazines AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027415.txt b/BAFG/MSBNK-BAFG-CSL23111027415.txt index f1fba81a5fd..4ab3090de5b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027415.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027415.txt @@ -14,6 +14,7 @@ CH$SMILES: N=1C=C(N=C(C1C)C)C CH$IUPAC: InChI=1S/C7H10N2/c1-5-4-8-6(2)7(3)9-5/h4H,1-3H3 CH$LINK: CAS 14667-55-1 CH$LINK: INCHIKEY IAEGWXHKWJGQAZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000067; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrazines AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027416.txt b/BAFG/MSBNK-BAFG-CSL23111027416.txt index 0340d2310bf..4b51c204b31 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027416.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027416.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)NC(=O)C1=CC=CC=C1N CH$IUPAC: InChI=1S/C10H14N2O/c1-7(2)12-10(13)8-5-3-4-6-9(8)11/h3-7H,11H2,1-2H3,(H,12,13) CH$LINK: CAS 30391-89-0 CH$LINK: INCHIKEY FWQYJOPJMIEKHZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027417.txt b/BAFG/MSBNK-BAFG-CSL23111027417.txt index 6c54a2b2fb5..b116b31e814 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027417.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027417.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)NC(=O)C1=CC=CC=C1N CH$IUPAC: InChI=1S/C10H14N2O/c1-7(2)12-10(13)8-5-3-4-6-9(8)11/h3-7H,11H2,1-2H3,(H,12,13) CH$LINK: CAS 30391-89-0 CH$LINK: INCHIKEY FWQYJOPJMIEKHZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027418.txt b/BAFG/MSBNK-BAFG-CSL23111027418.txt index 5f02749e1cc..ed5fbcda005 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027418.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027418.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)NC(=O)C1=CC=CC=C1N CH$IUPAC: InChI=1S/C10H14N2O/c1-7(2)12-10(13)8-5-3-4-6-9(8)11/h3-7H,11H2,1-2H3,(H,12,13) CH$LINK: CAS 30391-89-0 CH$LINK: INCHIKEY FWQYJOPJMIEKHZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027419.txt b/BAFG/MSBNK-BAFG-CSL23111027419.txt index 23e0d704a70..5b3462d5deb 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027419.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027419.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)NC(=O)C1=CC=CC=C1N CH$IUPAC: InChI=1S/C10H14N2O/c1-7(2)12-10(13)8-5-3-4-6-9(8)11/h3-7H,11H2,1-2H3,(H,12,13) CH$LINK: CAS 30391-89-0 CH$LINK: INCHIKEY FWQYJOPJMIEKHZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027420.txt b/BAFG/MSBNK-BAFG-CSL23111027420.txt index be97d4e2147..01737ce229b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027420.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027420.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)NC(=O)C1=CC=CC=C1N CH$IUPAC: InChI=1S/C10H14N2O/c1-7(2)12-10(13)8-5-3-4-6-9(8)11/h3-7H,11H2,1-2H3,(H,12,13) CH$LINK: CAS 30391-89-0 CH$LINK: INCHIKEY FWQYJOPJMIEKHZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027421.txt b/BAFG/MSBNK-BAFG-CSL23111027421.txt index d340219c8e4..ef0fdb08a4a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027421.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027421.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)NC(=O)C1=CC=CC=C1N CH$IUPAC: InChI=1S/C10H14N2O/c1-7(2)12-10(13)8-5-3-4-6-9(8)11/h3-7H,11H2,1-2H3,(H,12,13) CH$LINK: CAS 30391-89-0 CH$LINK: INCHIKEY FWQYJOPJMIEKHZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027422.txt b/BAFG/MSBNK-BAFG-CSL23111027422.txt index b277efd56ac..b5c362fa96f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027422.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027422.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)NC(=O)C1=CC=CC=C1N CH$IUPAC: InChI=1S/C10H14N2O/c1-7(2)12-10(13)8-5-3-4-6-9(8)11/h3-7H,11H2,1-2H3,(H,12,13) CH$LINK: CAS 30391-89-0 CH$LINK: INCHIKEY FWQYJOPJMIEKHZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027423.txt b/BAFG/MSBNK-BAFG-CSL23111027423.txt index 2e261a8f674..5e05b0b17a0 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027423.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027423.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)NC(=O)C1=CC=CC=C1N CH$IUPAC: InChI=1S/C10H14N2O/c1-7(2)12-10(13)8-5-3-4-6-9(8)11/h3-7H,11H2,1-2H3,(H,12,13) CH$LINK: CAS 30391-89-0 CH$LINK: INCHIKEY FWQYJOPJMIEKHZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027424.txt b/BAFG/MSBNK-BAFG-CSL23111027424.txt index aa42ff5adff..b4ade8b3bf2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027424.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027424.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)NC(=O)C1=CC=CC=C1N CH$IUPAC: InChI=1S/C10H14N2O/c1-7(2)12-10(13)8-5-3-4-6-9(8)11/h3-7H,11H2,1-2H3,(H,12,13) CH$LINK: CAS 30391-89-0 CH$LINK: INCHIKEY FWQYJOPJMIEKHZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027425.txt b/BAFG/MSBNK-BAFG-CSL23111027425.txt index 78afc657d83..0d33592946b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027425.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027425.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C(=C1)C(=O)N)O CH$IUPAC: InChI=1S/C7H7NO2/c8-7(10)5-3-1-2-4-6(5)9/h1-4,9H,(H2,8,10) CH$LINK: CAS 65-45-2 CH$LINK: INCHIKEY SKZKKFZAGNVIMN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004647; Organic compounds; Benzenoids; Phenols; 1-hydroxy-4-unsubstituted benzenoids AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027426.txt b/BAFG/MSBNK-BAFG-CSL23111027426.txt index a26a292ead3..76df83e4237 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027426.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027426.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C(=C1)C(=O)N)O CH$IUPAC: InChI=1S/C7H7NO2/c8-7(10)5-3-1-2-4-6(5)9/h1-4,9H,(H2,8,10) CH$LINK: CAS 65-45-2 CH$LINK: INCHIKEY SKZKKFZAGNVIMN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004647; Organic compounds; Benzenoids; Phenols; 1-hydroxy-4-unsubstituted benzenoids AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027427.txt b/BAFG/MSBNK-BAFG-CSL23111027427.txt index 242e4c2ae19..f37444a9cad 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027427.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027427.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C(=C1)C(=O)N)O CH$IUPAC: InChI=1S/C7H7NO2/c8-7(10)5-3-1-2-4-6(5)9/h1-4,9H,(H2,8,10) CH$LINK: CAS 65-45-2 CH$LINK: INCHIKEY SKZKKFZAGNVIMN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004647; Organic compounds; Benzenoids; Phenols; 1-hydroxy-4-unsubstituted benzenoids AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027428.txt b/BAFG/MSBNK-BAFG-CSL23111027428.txt index daac4eb6afa..0e81aa65e93 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027428.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027428.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C(=C1)C(=O)N)O CH$IUPAC: InChI=1S/C7H7NO2/c8-7(10)5-3-1-2-4-6(5)9/h1-4,9H,(H2,8,10) CH$LINK: CAS 65-45-2 CH$LINK: INCHIKEY SKZKKFZAGNVIMN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004647; Organic compounds; Benzenoids; Phenols; 1-hydroxy-4-unsubstituted benzenoids AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027429.txt b/BAFG/MSBNK-BAFG-CSL23111027429.txt index f8f59905240..f373c96c2ce 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027429.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027429.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C(=C1)C(=O)N)O CH$IUPAC: InChI=1S/C7H7NO2/c8-7(10)5-3-1-2-4-6(5)9/h1-4,9H,(H2,8,10) CH$LINK: CAS 65-45-2 CH$LINK: INCHIKEY SKZKKFZAGNVIMN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004647; Organic compounds; Benzenoids; Phenols; 1-hydroxy-4-unsubstituted benzenoids AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027430.txt b/BAFG/MSBNK-BAFG-CSL23111027430.txt index 3d7708a9185..6fbe5fadef3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027430.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027430.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C(=C1)C(=O)N)O CH$IUPAC: InChI=1S/C7H7NO2/c8-7(10)5-3-1-2-4-6(5)9/h1-4,9H,(H2,8,10) CH$LINK: CAS 65-45-2 CH$LINK: INCHIKEY SKZKKFZAGNVIMN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004647; Organic compounds; Benzenoids; Phenols; 1-hydroxy-4-unsubstituted benzenoids AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027431.txt b/BAFG/MSBNK-BAFG-CSL23111027431.txt index 8f8e5af5a06..d14c1cbc9fe 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027431.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027431.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C(=C1)C(=O)N)O CH$IUPAC: InChI=1S/C7H7NO2/c8-7(10)5-3-1-2-4-6(5)9/h1-4,9H,(H2,8,10) CH$LINK: CAS 65-45-2 CH$LINK: INCHIKEY SKZKKFZAGNVIMN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004647; Organic compounds; Benzenoids; Phenols; 1-hydroxy-4-unsubstituted benzenoids AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027432.txt b/BAFG/MSBNK-BAFG-CSL23111027432.txt index 406c9220fdd..48a0cc745cf 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027432.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027432.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C(=C1)C(=O)N)O CH$IUPAC: InChI=1S/C7H7NO2/c8-7(10)5-3-1-2-4-6(5)9/h1-4,9H,(H2,8,10) CH$LINK: CAS 65-45-2 CH$LINK: INCHIKEY SKZKKFZAGNVIMN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004647; Organic compounds; Benzenoids; Phenols; 1-hydroxy-4-unsubstituted benzenoids AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027433.txt b/BAFG/MSBNK-BAFG-CSL23111027433.txt index 4273280d792..bf0c3847855 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027433.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027433.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C(=C1)C(=O)N)O CH$IUPAC: InChI=1S/C7H7NO2/c8-7(10)5-3-1-2-4-6(5)9/h1-4,9H,(H2,8,10) CH$LINK: CAS 65-45-2 CH$LINK: INCHIKEY SKZKKFZAGNVIMN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004647; Organic compounds; Benzenoids; Phenols; 1-hydroxy-4-unsubstituted benzenoids AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027434.txt b/BAFG/MSBNK-BAFG-CSL23111027434.txt index 63d1ff37484..aa9a49f2112 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027434.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027434.txt @@ -14,6 +14,7 @@ CH$SMILES: CN(C)C1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)N(C)C CH$IUPAC: InChI=1S/C17H20N2O/c1-18(2)15-9-5-13(6-10-15)17(20)14-7-11-16(12-8-14)19(3)4/h5-12H,1-4H3 CH$LINK: CAS 90-94-8 CH$LINK: INCHIKEY VVBLNCFGVYUYGU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027435.txt b/BAFG/MSBNK-BAFG-CSL23111027435.txt index e464b176a9e..fae7a241583 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027435.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027435.txt @@ -14,6 +14,7 @@ CH$SMILES: CN(C)C1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)N(C)C CH$IUPAC: InChI=1S/C17H20N2O/c1-18(2)15-9-5-13(6-10-15)17(20)14-7-11-16(12-8-14)19(3)4/h5-12H,1-4H3 CH$LINK: CAS 90-94-8 CH$LINK: INCHIKEY VVBLNCFGVYUYGU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027436.txt b/BAFG/MSBNK-BAFG-CSL23111027436.txt index 0c920f53672..445392f86eb 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027436.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027436.txt @@ -14,6 +14,7 @@ CH$SMILES: CN(C)C1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)N(C)C CH$IUPAC: InChI=1S/C17H20N2O/c1-18(2)15-9-5-13(6-10-15)17(20)14-7-11-16(12-8-14)19(3)4/h5-12H,1-4H3 CH$LINK: CAS 90-94-8 CH$LINK: INCHIKEY VVBLNCFGVYUYGU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027437.txt b/BAFG/MSBNK-BAFG-CSL23111027437.txt index 26c4dbb5e7a..0de3ad4fc4a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027437.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027437.txt @@ -14,6 +14,7 @@ CH$SMILES: CN(C)C1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)N(C)C CH$IUPAC: InChI=1S/C17H20N2O/c1-18(2)15-9-5-13(6-10-15)17(20)14-7-11-16(12-8-14)19(3)4/h5-12H,1-4H3 CH$LINK: CAS 90-94-8 CH$LINK: INCHIKEY VVBLNCFGVYUYGU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027438.txt b/BAFG/MSBNK-BAFG-CSL23111027438.txt index adf112669f2..00ed4d10296 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027438.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027438.txt @@ -14,6 +14,7 @@ CH$SMILES: CN(C)C1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)N(C)C CH$IUPAC: InChI=1S/C17H20N2O/c1-18(2)15-9-5-13(6-10-15)17(20)14-7-11-16(12-8-14)19(3)4/h5-12H,1-4H3 CH$LINK: CAS 90-94-8 CH$LINK: INCHIKEY VVBLNCFGVYUYGU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027439.txt b/BAFG/MSBNK-BAFG-CSL23111027439.txt index 1195706595c..eb11575cec0 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027439.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027439.txt @@ -14,6 +14,7 @@ CH$SMILES: CN(C)C1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)N(C)C CH$IUPAC: InChI=1S/C17H20N2O/c1-18(2)15-9-5-13(6-10-15)17(20)14-7-11-16(12-8-14)19(3)4/h5-12H,1-4H3 CH$LINK: CAS 90-94-8 CH$LINK: INCHIKEY VVBLNCFGVYUYGU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027440.txt b/BAFG/MSBNK-BAFG-CSL23111027440.txt index e4051490b20..f22849a330a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027440.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027440.txt @@ -14,6 +14,7 @@ CH$SMILES: CN(C)C1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)N(C)C CH$IUPAC: InChI=1S/C17H20N2O/c1-18(2)15-9-5-13(6-10-15)17(20)14-7-11-16(12-8-14)19(3)4/h5-12H,1-4H3 CH$LINK: CAS 90-94-8 CH$LINK: INCHIKEY VVBLNCFGVYUYGU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027441.txt b/BAFG/MSBNK-BAFG-CSL23111027441.txt index 6773c744eac..9ba9321d423 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027441.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027441.txt @@ -14,6 +14,7 @@ CH$SMILES: CN(C)C1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)N(C)C CH$IUPAC: InChI=1S/C17H20N2O/c1-18(2)15-9-5-13(6-10-15)17(20)14-7-11-16(12-8-14)19(3)4/h5-12H,1-4H3 CH$LINK: CAS 90-94-8 CH$LINK: INCHIKEY VVBLNCFGVYUYGU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027442.txt b/BAFG/MSBNK-BAFG-CSL23111027442.txt index 3e2d00f0229..22499869bdc 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027442.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027442.txt @@ -14,6 +14,7 @@ CH$SMILES: CN(C)C1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)N(C)C CH$IUPAC: InChI=1S/C17H20N2O/c1-18(2)15-9-5-13(6-10-15)17(20)14-7-11-16(12-8-14)19(3)4/h5-12H,1-4H3 CH$LINK: CAS 90-94-8 CH$LINK: INCHIKEY VVBLNCFGVYUYGU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027443.txt b/BAFG/MSBNK-BAFG-CSL23111027443.txt index b91241765c4..f1acd6eb5c7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027443.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027443.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC2=C(C=CC=C2N)C(=C1)N CH$IUPAC: InChI=1S/C10H10N2/c11-9-5-1-3-7-8(9)4-2-6-10(7)12/h1-6H,11-12H2 CH$LINK: CAS 2243-62-1 CH$LINK: INCHIKEY KQSABULTKYLFEV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000023; Organic compounds; Benzenoids; Naphthalenes AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027444.txt b/BAFG/MSBNK-BAFG-CSL23111027444.txt index b5b45d48427..b40910dff52 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027444.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027444.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC2=C(C=CC=C2N)C(=C1)N CH$IUPAC: InChI=1S/C10H10N2/c11-9-5-1-3-7-8(9)4-2-6-10(7)12/h1-6H,11-12H2 CH$LINK: CAS 2243-62-1 CH$LINK: INCHIKEY KQSABULTKYLFEV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000023; Organic compounds; Benzenoids; Naphthalenes AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027445.txt b/BAFG/MSBNK-BAFG-CSL23111027445.txt index 65e007b8c88..e0d39f7e685 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027445.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027445.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC2=C(C=CC=C2N)C(=C1)N CH$IUPAC: InChI=1S/C10H10N2/c11-9-5-1-3-7-8(9)4-2-6-10(7)12/h1-6H,11-12H2 CH$LINK: CAS 2243-62-1 CH$LINK: INCHIKEY KQSABULTKYLFEV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000023; Organic compounds; Benzenoids; Naphthalenes AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027446.txt b/BAFG/MSBNK-BAFG-CSL23111027446.txt index 827fc435619..a66b6e1165c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027446.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027446.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC2=C(C=CC=C2N)C(=C1)N CH$IUPAC: InChI=1S/C10H10N2/c11-9-5-1-3-7-8(9)4-2-6-10(7)12/h1-6H,11-12H2 CH$LINK: CAS 2243-62-1 CH$LINK: INCHIKEY KQSABULTKYLFEV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000023; Organic compounds; Benzenoids; Naphthalenes AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027447.txt b/BAFG/MSBNK-BAFG-CSL23111027447.txt index eb0d5bd6696..6e3a0e47feb 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027447.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027447.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC2=C(C=CC=C2N)C(=C1)N CH$IUPAC: InChI=1S/C10H10N2/c11-9-5-1-3-7-8(9)4-2-6-10(7)12/h1-6H,11-12H2 CH$LINK: CAS 2243-62-1 CH$LINK: INCHIKEY KQSABULTKYLFEV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000023; Organic compounds; Benzenoids; Naphthalenes AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027448.txt b/BAFG/MSBNK-BAFG-CSL23111027448.txt index 966ca7e0209..0b775dfade1 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027448.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027448.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC2=C(C=CC=C2N)C(=C1)N CH$IUPAC: InChI=1S/C10H10N2/c11-9-5-1-3-7-8(9)4-2-6-10(7)12/h1-6H,11-12H2 CH$LINK: CAS 2243-62-1 CH$LINK: INCHIKEY KQSABULTKYLFEV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000023; Organic compounds; Benzenoids; Naphthalenes AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027449.txt b/BAFG/MSBNK-BAFG-CSL23111027449.txt index 6ea4854ea35..0fccdaac6f4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027449.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027449.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC2=C(C=CC=C2N)C(=C1)N CH$IUPAC: InChI=1S/C10H10N2/c11-9-5-1-3-7-8(9)4-2-6-10(7)12/h1-6H,11-12H2 CH$LINK: CAS 2243-62-1 CH$LINK: INCHIKEY KQSABULTKYLFEV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000023; Organic compounds; Benzenoids; Naphthalenes AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027450.txt b/BAFG/MSBNK-BAFG-CSL23111027450.txt index 20aa6e6c203..ff5f5dad426 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027450.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027450.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC2=C(C=CC=C2N)C(=C1)N CH$IUPAC: InChI=1S/C10H10N2/c11-9-5-1-3-7-8(9)4-2-6-10(7)12/h1-6H,11-12H2 CH$LINK: CAS 2243-62-1 CH$LINK: INCHIKEY KQSABULTKYLFEV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000023; Organic compounds; Benzenoids; Naphthalenes AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027451.txt b/BAFG/MSBNK-BAFG-CSL23111027451.txt index 85b01579cc6..d1d38b13bc3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027451.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027451.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC2=C(C=CC=C2N)C(=C1)N CH$IUPAC: InChI=1S/C10H10N2/c11-9-5-1-3-7-8(9)4-2-6-10(7)12/h1-6H,11-12H2 CH$LINK: CAS 2243-62-1 CH$LINK: INCHIKEY KQSABULTKYLFEV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000023; Organic compounds; Benzenoids; Naphthalenes AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027452.txt b/BAFG/MSBNK-BAFG-CSL23111027452.txt index 41733e97bdd..d500bce5cf3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027452.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027452.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C(=C1)C(=O)N)O CH$IUPAC: InChI=1S/C7H7NO2/c8-7(10)5-3-1-2-4-6(5)9/h1-4,9H,(H2,8,10) CH$LINK: CAS 65-45-2 CH$LINK: INCHIKEY SKZKKFZAGNVIMN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004647; Organic compounds; Benzenoids; Phenols; 1-hydroxy-4-unsubstituted benzenoids AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027453.txt b/BAFG/MSBNK-BAFG-CSL23111027453.txt index c15ed79aec4..4d7558e25cd 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027453.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027453.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C(=C1)C(=O)N)O CH$IUPAC: InChI=1S/C7H7NO2/c8-7(10)5-3-1-2-4-6(5)9/h1-4,9H,(H2,8,10) CH$LINK: CAS 65-45-2 CH$LINK: INCHIKEY SKZKKFZAGNVIMN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004647; Organic compounds; Benzenoids; Phenols; 1-hydroxy-4-unsubstituted benzenoids AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027454.txt b/BAFG/MSBNK-BAFG-CSL23111027454.txt index 00793fbeafa..301d420e409 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027454.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027454.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C(=C1)C(=O)N)O CH$IUPAC: InChI=1S/C7H7NO2/c8-7(10)5-3-1-2-4-6(5)9/h1-4,9H,(H2,8,10) CH$LINK: CAS 65-45-2 CH$LINK: INCHIKEY SKZKKFZAGNVIMN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004647; Organic compounds; Benzenoids; Phenols; 1-hydroxy-4-unsubstituted benzenoids AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027455.txt b/BAFG/MSBNK-BAFG-CSL23111027455.txt index e73badb0209..0997a6bf3e8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027455.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027455.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C(=C1)C(=O)N)O CH$IUPAC: InChI=1S/C7H7NO2/c8-7(10)5-3-1-2-4-6(5)9/h1-4,9H,(H2,8,10) CH$LINK: CAS 65-45-2 CH$LINK: INCHIKEY SKZKKFZAGNVIMN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004647; Organic compounds; Benzenoids; Phenols; 1-hydroxy-4-unsubstituted benzenoids AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027456.txt b/BAFG/MSBNK-BAFG-CSL23111027456.txt index 28d3c9cbcb4..da8402b3f11 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027456.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027456.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C(=C1)C(=O)N)O CH$IUPAC: InChI=1S/C7H7NO2/c8-7(10)5-3-1-2-4-6(5)9/h1-4,9H,(H2,8,10) CH$LINK: CAS 65-45-2 CH$LINK: INCHIKEY SKZKKFZAGNVIMN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004647; Organic compounds; Benzenoids; Phenols; 1-hydroxy-4-unsubstituted benzenoids AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027457.txt b/BAFG/MSBNK-BAFG-CSL23111027457.txt index 2973bd2f780..dbbe327ab5c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027457.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027457.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C(=C1)C(=O)N)O CH$IUPAC: InChI=1S/C7H7NO2/c8-7(10)5-3-1-2-4-6(5)9/h1-4,9H,(H2,8,10) CH$LINK: CAS 65-45-2 CH$LINK: INCHIKEY SKZKKFZAGNVIMN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004647; Organic compounds; Benzenoids; Phenols; 1-hydroxy-4-unsubstituted benzenoids AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027458.txt b/BAFG/MSBNK-BAFG-CSL23111027458.txt index 8c54f77990b..df56a039a5d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027458.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027458.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C(=C1)C(=O)N)O CH$IUPAC: InChI=1S/C7H7NO2/c8-7(10)5-3-1-2-4-6(5)9/h1-4,9H,(H2,8,10) CH$LINK: CAS 65-45-2 CH$LINK: INCHIKEY SKZKKFZAGNVIMN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004647; Organic compounds; Benzenoids; Phenols; 1-hydroxy-4-unsubstituted benzenoids AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027459.txt b/BAFG/MSBNK-BAFG-CSL23111027459.txt index ef2a8160f5c..c6e0644a6f5 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027459.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027459.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C(=C1)C(=O)N)O CH$IUPAC: InChI=1S/C7H7NO2/c8-7(10)5-3-1-2-4-6(5)9/h1-4,9H,(H2,8,10) CH$LINK: CAS 65-45-2 CH$LINK: INCHIKEY SKZKKFZAGNVIMN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004647; Organic compounds; Benzenoids; Phenols; 1-hydroxy-4-unsubstituted benzenoids AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027460.txt b/BAFG/MSBNK-BAFG-CSL23111027460.txt index 97aa8f857d0..33c1d63a155 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027460.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027460.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C(=C1)C(=O)N)O CH$IUPAC: InChI=1S/C7H7NO2/c8-7(10)5-3-1-2-4-6(5)9/h1-4,9H,(H2,8,10) CH$LINK: CAS 65-45-2 CH$LINK: INCHIKEY SKZKKFZAGNVIMN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004647; Organic compounds; Benzenoids; Phenols; 1-hydroxy-4-unsubstituted benzenoids AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027461.txt b/BAFG/MSBNK-BAFG-CSL23111027461.txt index d33810dee22..d9c83d9256e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027461.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027461.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=CC=C1O)O CH$IUPAC: InChI=1S/C6H6O2/c7-5-1-2-6(8)4-3-5/h1-4,7-8H CH$LINK: CAS 123-31-9 CH$LINK: INCHIKEY QIGBRXMKCJKVMJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001286; Organic compounds; Benzenoids; Phenols; Benzenediols AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027462.txt b/BAFG/MSBNK-BAFG-CSL23111027462.txt index 632e3414980..b317528033a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027462.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027462.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=CC=C1O)O CH$IUPAC: InChI=1S/C6H6O2/c7-5-1-2-6(8)4-3-5/h1-4,7-8H CH$LINK: CAS 123-31-9 CH$LINK: INCHIKEY QIGBRXMKCJKVMJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001286; Organic compounds; Benzenoids; Phenols; Benzenediols AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027463.txt b/BAFG/MSBNK-BAFG-CSL23111027463.txt index 3de5def99ce..0b76354250b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027463.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027463.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=CC=C1O)O CH$IUPAC: InChI=1S/C6H6O2/c7-5-1-2-6(8)4-3-5/h1-4,7-8H CH$LINK: CAS 123-31-9 CH$LINK: INCHIKEY QIGBRXMKCJKVMJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001286; Organic compounds; Benzenoids; Phenols; Benzenediols AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027464.txt b/BAFG/MSBNK-BAFG-CSL23111027464.txt index c576c088651..c0b0d604517 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027464.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027464.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=CC=C1O)O CH$IUPAC: InChI=1S/C6H6O2/c7-5-1-2-6(8)4-3-5/h1-4,7-8H CH$LINK: CAS 123-31-9 CH$LINK: INCHIKEY QIGBRXMKCJKVMJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001286; Organic compounds; Benzenoids; Phenols; Benzenediols AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027465.txt b/BAFG/MSBNK-BAFG-CSL23111027465.txt index 2b5d5a65c6d..30a4a71bd80 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027465.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027465.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=CC=C1O)O CH$IUPAC: InChI=1S/C6H6O2/c7-5-1-2-6(8)4-3-5/h1-4,7-8H CH$LINK: CAS 123-31-9 CH$LINK: INCHIKEY QIGBRXMKCJKVMJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001286; Organic compounds; Benzenoids; Phenols; Benzenediols AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027466.txt b/BAFG/MSBNK-BAFG-CSL23111027466.txt index b63e5193797..4cd8ba585da 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027466.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027466.txt @@ -14,6 +14,7 @@ CH$SMILES: COC1=C(C=CC(=C1)C2=CC(=C(C=C2)N)OC)N CH$IUPAC: InChI=1S/C14H16N2O2/c1-17-13-7-9(3-5-11(13)15)10-4-6-12(16)14(8-10)18-2/h3-8H,15-16H2,1-2H3 CH$LINK: CAS 119-90-4 CH$LINK: INCHIKEY JRBJSXQPQWSCCF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027467.txt b/BAFG/MSBNK-BAFG-CSL23111027467.txt index ead296f4651..9d681b3d0c8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027467.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027467.txt @@ -14,6 +14,7 @@ CH$SMILES: COC1=C(C=CC(=C1)C2=CC(=C(C=C2)N)OC)N CH$IUPAC: InChI=1S/C14H16N2O2/c1-17-13-7-9(3-5-11(13)15)10-4-6-12(16)14(8-10)18-2/h3-8H,15-16H2,1-2H3 CH$LINK: CAS 119-90-4 CH$LINK: INCHIKEY JRBJSXQPQWSCCF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027468.txt b/BAFG/MSBNK-BAFG-CSL23111027468.txt index 02e93f057ac..b1fb47c760f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027468.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027468.txt @@ -14,6 +14,7 @@ CH$SMILES: COC1=C(C=CC(=C1)C2=CC(=C(C=C2)N)OC)N CH$IUPAC: InChI=1S/C14H16N2O2/c1-17-13-7-9(3-5-11(13)15)10-4-6-12(16)14(8-10)18-2/h3-8H,15-16H2,1-2H3 CH$LINK: CAS 119-90-4 CH$LINK: INCHIKEY JRBJSXQPQWSCCF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027469.txt b/BAFG/MSBNK-BAFG-CSL23111027469.txt index 15daca05dc0..2cfd0965ff0 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027469.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027469.txt @@ -14,6 +14,7 @@ CH$SMILES: COC1=C(C=CC(=C1)C2=CC(=C(C=C2)N)OC)N CH$IUPAC: InChI=1S/C14H16N2O2/c1-17-13-7-9(3-5-11(13)15)10-4-6-12(16)14(8-10)18-2/h3-8H,15-16H2,1-2H3 CH$LINK: CAS 119-90-4 CH$LINK: INCHIKEY JRBJSXQPQWSCCF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027470.txt b/BAFG/MSBNK-BAFG-CSL23111027470.txt index 7d436b6e159..4e7e7b0164a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027470.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027470.txt @@ -14,6 +14,7 @@ CH$SMILES: COC1=C(C=CC(=C1)C2=CC(=C(C=C2)N)OC)N CH$IUPAC: InChI=1S/C14H16N2O2/c1-17-13-7-9(3-5-11(13)15)10-4-6-12(16)14(8-10)18-2/h3-8H,15-16H2,1-2H3 CH$LINK: CAS 119-90-4 CH$LINK: INCHIKEY JRBJSXQPQWSCCF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027471.txt b/BAFG/MSBNK-BAFG-CSL23111027471.txt index 56d92c147b4..907a1de4449 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027471.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027471.txt @@ -14,6 +14,7 @@ CH$SMILES: COC1=C(C=CC(=C1)C2=CC(=C(C=C2)N)OC)N CH$IUPAC: InChI=1S/C14H16N2O2/c1-17-13-7-9(3-5-11(13)15)10-4-6-12(16)14(8-10)18-2/h3-8H,15-16H2,1-2H3 CH$LINK: CAS 119-90-4 CH$LINK: INCHIKEY JRBJSXQPQWSCCF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027472.txt b/BAFG/MSBNK-BAFG-CSL23111027472.txt index fbc6bde7b9e..e48c6ce9e64 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027472.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027472.txt @@ -14,6 +14,7 @@ CH$SMILES: COC1=C(C=CC(=C1)C2=CC(=C(C=C2)N)OC)N CH$IUPAC: InChI=1S/C14H16N2O2/c1-17-13-7-9(3-5-11(13)15)10-4-6-12(16)14(8-10)18-2/h3-8H,15-16H2,1-2H3 CH$LINK: CAS 119-90-4 CH$LINK: INCHIKEY JRBJSXQPQWSCCF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027473.txt b/BAFG/MSBNK-BAFG-CSL23111027473.txt index 964cd7bbeeb..a829c85a3bb 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027473.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027473.txt @@ -14,6 +14,7 @@ CH$SMILES: COC1=C(C=CC(=C1)C2=CC(=C(C=C2)N)OC)N CH$IUPAC: InChI=1S/C14H16N2O2/c1-17-13-7-9(3-5-11(13)15)10-4-6-12(16)14(8-10)18-2/h3-8H,15-16H2,1-2H3 CH$LINK: CAS 119-90-4 CH$LINK: INCHIKEY JRBJSXQPQWSCCF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027474.txt b/BAFG/MSBNK-BAFG-CSL23111027474.txt index 7a69f48ef45..94ef0ae47bc 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027474.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027474.txt @@ -14,6 +14,7 @@ CH$SMILES: COC1=C(C=CC(=C1)C2=CC(=C(C=C2)N)OC)N CH$IUPAC: InChI=1S/C14H16N2O2/c1-17-13-7-9(3-5-11(13)15)10-4-6-12(16)14(8-10)18-2/h3-8H,15-16H2,1-2H3 CH$LINK: CAS 119-90-4 CH$LINK: INCHIKEY JRBJSXQPQWSCCF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027475.txt b/BAFG/MSBNK-BAFG-CSL23111027475.txt index 75af0a55fb4..022a51feace 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027475.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027475.txt @@ -14,6 +14,7 @@ CH$SMILES: COC1=C(C=CC(=C1)C2=CC(=C(C=C2)N)OC)N CH$IUPAC: InChI=1S/C14H16N2O2/c1-17-13-7-9(3-5-11(13)15)10-4-6-12(16)14(8-10)18-2/h3-8H,15-16H2,1-2H3 CH$LINK: CAS 119-90-4 CH$LINK: INCHIKEY JRBJSXQPQWSCCF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027476.txt b/BAFG/MSBNK-BAFG-CSL23111027476.txt index c66e7a496b6..f8c48488100 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027476.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027476.txt @@ -14,6 +14,7 @@ CH$SMILES: COC1=C(C=CC(=C1)C2=CC(=C(C=C2)N)OC)N CH$IUPAC: InChI=1S/C14H16N2O2/c1-17-13-7-9(3-5-11(13)15)10-4-6-12(16)14(8-10)18-2/h3-8H,15-16H2,1-2H3 CH$LINK: CAS 119-90-4 CH$LINK: INCHIKEY JRBJSXQPQWSCCF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027477.txt b/BAFG/MSBNK-BAFG-CSL23111027477.txt index b7e8b2c8b16..9a2f4e0e815 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027477.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027477.txt @@ -14,6 +14,7 @@ CH$SMILES: COC1=C(C=CC(=C1)C2=CC(=C(C=C2)N)OC)N CH$IUPAC: InChI=1S/C14H16N2O2/c1-17-13-7-9(3-5-11(13)15)10-4-6-12(16)14(8-10)18-2/h3-8H,15-16H2,1-2H3 CH$LINK: CAS 119-90-4 CH$LINK: INCHIKEY JRBJSXQPQWSCCF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027478.txt b/BAFG/MSBNK-BAFG-CSL23111027478.txt index 7b1d0829616..5b807beca1f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027478.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027478.txt @@ -14,6 +14,7 @@ CH$SMILES: COC1=C(C=CC(=C1)C2=CC(=C(C=C2)N)OC)N CH$IUPAC: InChI=1S/C14H16N2O2/c1-17-13-7-9(3-5-11(13)15)10-4-6-12(16)14(8-10)18-2/h3-8H,15-16H2,1-2H3 CH$LINK: CAS 119-90-4 CH$LINK: INCHIKEY JRBJSXQPQWSCCF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027479.txt b/BAFG/MSBNK-BAFG-CSL23111027479.txt index 821231fc432..df3c1f3d950 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027479.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027479.txt @@ -14,6 +14,7 @@ CH$SMILES: COC1=C(C=CC(=C1)C2=CC(=C(C=C2)N)OC)N CH$IUPAC: InChI=1S/C14H16N2O2/c1-17-13-7-9(3-5-11(13)15)10-4-6-12(16)14(8-10)18-2/h3-8H,15-16H2,1-2H3 CH$LINK: CAS 119-90-4 CH$LINK: INCHIKEY JRBJSXQPQWSCCF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027480.txt b/BAFG/MSBNK-BAFG-CSL23111027480.txt index 63e5a057044..5e9769c637d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027480.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027480.txt @@ -14,6 +14,7 @@ CH$SMILES: COC1=C(C=CC(=C1)C2=CC(=C(C=C2)N)OC)N CH$IUPAC: InChI=1S/C14H16N2O2/c1-17-13-7-9(3-5-11(13)15)10-4-6-12(16)14(8-10)18-2/h3-8H,15-16H2,1-2H3 CH$LINK: CAS 119-90-4 CH$LINK: INCHIKEY JRBJSXQPQWSCCF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027481.txt b/BAFG/MSBNK-BAFG-CSL23111027481.txt index 7ec35e49a8e..fc6122160fc 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027481.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027481.txt @@ -14,6 +14,7 @@ CH$SMILES: COC1=C(C=CC(=C1)C2=CC(=C(C=C2)N)OC)N CH$IUPAC: InChI=1S/C14H16N2O2/c1-17-13-7-9(3-5-11(13)15)10-4-6-12(16)14(8-10)18-2/h3-8H,15-16H2,1-2H3 CH$LINK: CAS 119-90-4 CH$LINK: INCHIKEY JRBJSXQPQWSCCF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027482.txt b/BAFG/MSBNK-BAFG-CSL23111027482.txt index 2b4afb6a08f..62e87fa3831 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027482.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027482.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=C(C=C1Cl)Cl)C(CN2C=NC=N2)COC(C(F)F)(F)F CH$IUPAC: InChI=1S/C13H11Cl2F4N3O/c14-9-1-2-10(11(15)3-9)8(4-22-7-20-6-21-22)5-23-13(18,19)12(16)17/h1-3,6-8,12H,4-5H2 CH$LINK: CAS 112281-77-3 CH$LINK: INCHIKEY LQDARGUHUSPFNL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027483.txt b/BAFG/MSBNK-BAFG-CSL23111027483.txt index 131cdaa5a7d..f0bce585cb9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027483.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027483.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=C(C=C1Cl)Cl)C(CN2C=NC=N2)COC(C(F)F)(F)F CH$IUPAC: InChI=1S/C13H11Cl2F4N3O/c14-9-1-2-10(11(15)3-9)8(4-22-7-20-6-21-22)5-23-13(18,19)12(16)17/h1-3,6-8,12H,4-5H2 CH$LINK: CAS 112281-77-3 CH$LINK: INCHIKEY LQDARGUHUSPFNL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027484.txt b/BAFG/MSBNK-BAFG-CSL23111027484.txt index d690a262cb0..efe7d003bf3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027484.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027484.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=C(C=C1Cl)Cl)C(CN2C=NC=N2)COC(C(F)F)(F)F CH$IUPAC: InChI=1S/C13H11Cl2F4N3O/c14-9-1-2-10(11(15)3-9)8(4-22-7-20-6-21-22)5-23-13(18,19)12(16)17/h1-3,6-8,12H,4-5H2 CH$LINK: CAS 112281-77-3 CH$LINK: INCHIKEY LQDARGUHUSPFNL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027485.txt b/BAFG/MSBNK-BAFG-CSL23111027485.txt index a5078564a58..dbf2153bd5c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027485.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027485.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=C(C=C1Cl)Cl)C(CN2C=NC=N2)COC(C(F)F)(F)F CH$IUPAC: InChI=1S/C13H11Cl2F4N3O/c14-9-1-2-10(11(15)3-9)8(4-22-7-20-6-21-22)5-23-13(18,19)12(16)17/h1-3,6-8,12H,4-5H2 CH$LINK: CAS 112281-77-3 CH$LINK: INCHIKEY LQDARGUHUSPFNL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027486.txt b/BAFG/MSBNK-BAFG-CSL23111027486.txt index 163b61ddc57..59777f04905 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027486.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027486.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=C(C=C1Cl)Cl)C(CN2C=NC=N2)COC(C(F)F)(F)F CH$IUPAC: InChI=1S/C13H11Cl2F4N3O/c14-9-1-2-10(11(15)3-9)8(4-22-7-20-6-21-22)5-23-13(18,19)12(16)17/h1-3,6-8,12H,4-5H2 CH$LINK: CAS 112281-77-3 CH$LINK: INCHIKEY LQDARGUHUSPFNL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027487.txt b/BAFG/MSBNK-BAFG-CSL23111027487.txt index 26b6c60b886..7fceda465b0 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027487.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027487.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=C(C=C1Cl)Cl)C(CN2C=NC=N2)COC(C(F)F)(F)F CH$IUPAC: InChI=1S/C13H11Cl2F4N3O/c14-9-1-2-10(11(15)3-9)8(4-22-7-20-6-21-22)5-23-13(18,19)12(16)17/h1-3,6-8,12H,4-5H2 CH$LINK: CAS 112281-77-3 CH$LINK: INCHIKEY LQDARGUHUSPFNL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027488.txt b/BAFG/MSBNK-BAFG-CSL23111027488.txt index 9bf2fa3b92a..1f514b6e3dd 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027488.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027488.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=C(C=C1Cl)Cl)C(CN2C=NC=N2)COC(C(F)F)(F)F CH$IUPAC: InChI=1S/C13H11Cl2F4N3O/c14-9-1-2-10(11(15)3-9)8(4-22-7-20-6-21-22)5-23-13(18,19)12(16)17/h1-3,6-8,12H,4-5H2 CH$LINK: CAS 112281-77-3 CH$LINK: INCHIKEY LQDARGUHUSPFNL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027489.txt b/BAFG/MSBNK-BAFG-CSL23111027489.txt index 22be532b782..d0b15dcf53c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027489.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027489.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=C(C=C1Cl)Cl)C(CN2C=NC=N2)COC(C(F)F)(F)F CH$IUPAC: InChI=1S/C13H11Cl2F4N3O/c14-9-1-2-10(11(15)3-9)8(4-22-7-20-6-21-22)5-23-13(18,19)12(16)17/h1-3,6-8,12H,4-5H2 CH$LINK: CAS 112281-77-3 CH$LINK: INCHIKEY LQDARGUHUSPFNL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027490.txt b/BAFG/MSBNK-BAFG-CSL23111027490.txt index 032f4ad0344..3ad0dee133a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027490.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027490.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=C(C=C1Cl)Cl)C(CN2C=NC=N2)COC(C(F)F)(F)F CH$IUPAC: InChI=1S/C13H11Cl2F4N3O/c14-9-1-2-10(11(15)3-9)8(4-22-7-20-6-21-22)5-23-13(18,19)12(16)17/h1-3,6-8,12H,4-5H2 CH$LINK: CAS 112281-77-3 CH$LINK: INCHIKEY LQDARGUHUSPFNL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027491.txt b/BAFG/MSBNK-BAFG-CSL23111027491.txt index 7c8cfc00208..22882d6c540 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027491.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027491.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=C(C=C1Cl)Cl)C(CN2C=NC=N2)COC(C(F)F)(F)F CH$IUPAC: InChI=1S/C13H11Cl2F4N3O/c14-9-1-2-10(11(15)3-9)8(4-22-7-20-6-21-22)5-23-13(18,19)12(16)17/h1-3,6-8,12H,4-5H2 CH$LINK: CAS 112281-77-3 CH$LINK: INCHIKEY LQDARGUHUSPFNL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027492.txt b/BAFG/MSBNK-BAFG-CSL23111027492.txt index 6782ccd1a28..b75a949f0d0 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027492.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027492.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=C(C=C1Cl)Cl)C(CN2C=NC=N2)COC(C(F)F)(F)F CH$IUPAC: InChI=1S/C13H11Cl2F4N3O/c14-9-1-2-10(11(15)3-9)8(4-22-7-20-6-21-22)5-23-13(18,19)12(16)17/h1-3,6-8,12H,4-5H2 CH$LINK: CAS 112281-77-3 CH$LINK: INCHIKEY LQDARGUHUSPFNL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027493.txt b/BAFG/MSBNK-BAFG-CSL23111027493.txt index c0ce8f4dff4..342be51625e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027493.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027493.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=C(C=C1Cl)Cl)C(CN2C=NC=N2)COC(C(F)F)(F)F CH$IUPAC: InChI=1S/C13H11Cl2F4N3O/c14-9-1-2-10(11(15)3-9)8(4-22-7-20-6-21-22)5-23-13(18,19)12(16)17/h1-3,6-8,12H,4-5H2 CH$LINK: CAS 112281-77-3 CH$LINK: INCHIKEY LQDARGUHUSPFNL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027494.txt b/BAFG/MSBNK-BAFG-CSL23111027494.txt index d51ac77d0d9..6af3d327812 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027494.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027494.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=C(C=C1Cl)Cl)C(CN2C=NC=N2)COC(C(F)F)(F)F CH$IUPAC: InChI=1S/C13H11Cl2F4N3O/c14-9-1-2-10(11(15)3-9)8(4-22-7-20-6-21-22)5-23-13(18,19)12(16)17/h1-3,6-8,12H,4-5H2 CH$LINK: CAS 112281-77-3 CH$LINK: INCHIKEY LQDARGUHUSPFNL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027495.txt b/BAFG/MSBNK-BAFG-CSL23111027495.txt index 8a18d5af00f..e7e0b3d5c33 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027495.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027495.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=C(C=C1Cl)Cl)C(CN2C=NC=N2)COC(C(F)F)(F)F CH$IUPAC: InChI=1S/C13H11Cl2F4N3O/c14-9-1-2-10(11(15)3-9)8(4-22-7-20-6-21-22)5-23-13(18,19)12(16)17/h1-3,6-8,12H,4-5H2 CH$LINK: CAS 112281-77-3 CH$LINK: INCHIKEY LQDARGUHUSPFNL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027496.txt b/BAFG/MSBNK-BAFG-CSL23111027496.txt index 1f4877e6bac..53812c7e560 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027496.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027496.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=C(C=C1Cl)Cl)C(CN2C=NC=N2)COC(C(F)F)(F)F CH$IUPAC: InChI=1S/C13H11Cl2F4N3O/c14-9-1-2-10(11(15)3-9)8(4-22-7-20-6-21-22)5-23-13(18,19)12(16)17/h1-3,6-8,12H,4-5H2 CH$LINK: CAS 112281-77-3 CH$LINK: INCHIKEY LQDARGUHUSPFNL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027497.txt b/BAFG/MSBNK-BAFG-CSL23111027497.txt index d2b6f50943b..778ec743f9d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027497.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027497.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=C(C=C1Cl)Cl)C(CN2C=NC=N2)COC(C(F)F)(F)F CH$IUPAC: InChI=1S/C13H11Cl2F4N3O/c14-9-1-2-10(11(15)3-9)8(4-22-7-20-6-21-22)5-23-13(18,19)12(16)17/h1-3,6-8,12H,4-5H2 CH$LINK: CAS 112281-77-3 CH$LINK: INCHIKEY LQDARGUHUSPFNL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027498.txt b/BAFG/MSBNK-BAFG-CSL23111027498.txt index 0f141b04ea6..a8d76c797e0 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027498.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027498.txt @@ -14,6 +14,7 @@ CH$SMILES: CCN(C1=CC=CC=C1C)C(=O)C=CC CH$IUPAC: InChI=1S/C13H17NO/c1-4-8-13(15)14(5-2)12-10-7-6-9-11(12)3/h4,6-10H,5H2,1-3H3 CH$LINK: CAS 483-63-6 CH$LINK: INCHIKEY DNTGGZPQPQTDQF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027499.txt b/BAFG/MSBNK-BAFG-CSL23111027499.txt index 85bb5cca1fb..c94cc6bf3b1 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027499.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027499.txt @@ -14,6 +14,7 @@ CH$SMILES: CCN(C1=CC=CC=C1C)C(=O)C=CC CH$IUPAC: InChI=1S/C13H17NO/c1-4-8-13(15)14(5-2)12-10-7-6-9-11(12)3/h4,6-10H,5H2,1-3H3 CH$LINK: CAS 483-63-6 CH$LINK: INCHIKEY DNTGGZPQPQTDQF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027500.txt b/BAFG/MSBNK-BAFG-CSL23111027500.txt index 9d8c31e1cd0..40c5fc70901 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027500.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027500.txt @@ -14,6 +14,7 @@ CH$SMILES: CCN(C1=CC=CC=C1C)C(=O)C=CC CH$IUPAC: InChI=1S/C13H17NO/c1-4-8-13(15)14(5-2)12-10-7-6-9-11(12)3/h4,6-10H,5H2,1-3H3 CH$LINK: CAS 483-63-6 CH$LINK: INCHIKEY DNTGGZPQPQTDQF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027501.txt b/BAFG/MSBNK-BAFG-CSL23111027501.txt index 9d1cc3bffa8..fd3f5c153e7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027501.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027501.txt @@ -14,6 +14,7 @@ CH$SMILES: CCN(C1=CC=CC=C1C)C(=O)C=CC CH$IUPAC: InChI=1S/C13H17NO/c1-4-8-13(15)14(5-2)12-10-7-6-9-11(12)3/h4,6-10H,5H2,1-3H3 CH$LINK: CAS 483-63-6 CH$LINK: INCHIKEY DNTGGZPQPQTDQF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027502.txt b/BAFG/MSBNK-BAFG-CSL23111027502.txt index 5d2d5808fc1..27c57a88af6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027502.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027502.txt @@ -14,6 +14,7 @@ CH$SMILES: CCN(C1=CC=CC=C1C)C(=O)C=CC CH$IUPAC: InChI=1S/C13H17NO/c1-4-8-13(15)14(5-2)12-10-7-6-9-11(12)3/h4,6-10H,5H2,1-3H3 CH$LINK: CAS 483-63-6 CH$LINK: INCHIKEY DNTGGZPQPQTDQF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027503.txt b/BAFG/MSBNK-BAFG-CSL23111027503.txt index 8c0518f11bd..4f7f03cd157 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027503.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027503.txt @@ -14,6 +14,7 @@ CH$SMILES: CCN(C1=CC=CC=C1C)C(=O)C=CC CH$IUPAC: InChI=1S/C13H17NO/c1-4-8-13(15)14(5-2)12-10-7-6-9-11(12)3/h4,6-10H,5H2,1-3H3 CH$LINK: CAS 483-63-6 CH$LINK: INCHIKEY DNTGGZPQPQTDQF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027504.txt b/BAFG/MSBNK-BAFG-CSL23111027504.txt index a346932ff28..e9b3281d21a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027504.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027504.txt @@ -14,6 +14,7 @@ CH$SMILES: CCN(C1=CC=CC=C1C)C(=O)C=CC CH$IUPAC: InChI=1S/C13H17NO/c1-4-8-13(15)14(5-2)12-10-7-6-9-11(12)3/h4,6-10H,5H2,1-3H3 CH$LINK: CAS 483-63-6 CH$LINK: INCHIKEY DNTGGZPQPQTDQF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027505.txt b/BAFG/MSBNK-BAFG-CSL23111027505.txt index 1c99de20417..f9a20ecb999 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027505.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027505.txt @@ -14,6 +14,7 @@ CH$SMILES: CCN(C1=CC=CC=C1C)C(=O)C=CC CH$IUPAC: InChI=1S/C13H17NO/c1-4-8-13(15)14(5-2)12-10-7-6-9-11(12)3/h4,6-10H,5H2,1-3H3 CH$LINK: CAS 483-63-6 CH$LINK: INCHIKEY DNTGGZPQPQTDQF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027506.txt b/BAFG/MSBNK-BAFG-CSL23111027506.txt index b8d8eb13cb1..d5ae3265e74 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027506.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027506.txt @@ -14,6 +14,7 @@ CH$SMILES: CCN(C1=CC=CC=C1C)C(=O)C=CC CH$IUPAC: InChI=1S/C13H17NO/c1-4-8-13(15)14(5-2)12-10-7-6-9-11(12)3/h4,6-10H,5H2,1-3H3 CH$LINK: CAS 483-63-6 CH$LINK: INCHIKEY DNTGGZPQPQTDQF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027507.txt b/BAFG/MSBNK-BAFG-CSL23111027507.txt index aa1474448ef..36354779867 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027507.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027507.txt @@ -14,6 +14,7 @@ CH$SMILES: CCN(C1=CC=CC=C1C)C(=O)C=CC CH$IUPAC: InChI=1S/C13H17NO/c1-4-8-13(15)14(5-2)12-10-7-6-9-11(12)3/h4,6-10H,5H2,1-3H3 CH$LINK: CAS 483-63-6 CH$LINK: INCHIKEY DNTGGZPQPQTDQF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027508.txt b/BAFG/MSBNK-BAFG-CSL23111027508.txt index 809d9e55712..21e65c2c9f7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027508.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027508.txt @@ -14,6 +14,7 @@ CH$SMILES: CCN(C1=CC=CC=C1C)C(=O)C=CC CH$IUPAC: InChI=1S/C13H17NO/c1-4-8-13(15)14(5-2)12-10-7-6-9-11(12)3/h4,6-10H,5H2,1-3H3 CH$LINK: CAS 483-63-6 CH$LINK: INCHIKEY DNTGGZPQPQTDQF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027509.txt b/BAFG/MSBNK-BAFG-CSL23111027509.txt index 7315c49310c..5476c8fccdc 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027509.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027509.txt @@ -14,6 +14,7 @@ CH$SMILES: CCN(C1=CC=CC=C1C)C(=O)C=CC CH$IUPAC: InChI=1S/C13H17NO/c1-4-8-13(15)14(5-2)12-10-7-6-9-11(12)3/h4,6-10H,5H2,1-3H3 CH$LINK: CAS 483-63-6 CH$LINK: INCHIKEY DNTGGZPQPQTDQF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027510.txt b/BAFG/MSBNK-BAFG-CSL23111027510.txt index 9e0eb38f409..e234f9f38c0 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027510.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027510.txt @@ -14,6 +14,7 @@ CH$SMILES: CCN(C1=CC=CC=C1C)C(=O)C=CC CH$IUPAC: InChI=1S/C13H17NO/c1-4-8-13(15)14(5-2)12-10-7-6-9-11(12)3/h4,6-10H,5H2,1-3H3 CH$LINK: CAS 483-63-6 CH$LINK: INCHIKEY DNTGGZPQPQTDQF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027511.txt b/BAFG/MSBNK-BAFG-CSL23111027511.txt index 65b5c1bedc4..eb218aad2cc 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027511.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027511.txt @@ -14,6 +14,7 @@ CH$SMILES: CCN(C1=CC=CC=C1C)C(=O)C=CC CH$IUPAC: InChI=1S/C13H17NO/c1-4-8-13(15)14(5-2)12-10-7-6-9-11(12)3/h4,6-10H,5H2,1-3H3 CH$LINK: CAS 483-63-6 CH$LINK: INCHIKEY DNTGGZPQPQTDQF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027512.txt b/BAFG/MSBNK-BAFG-CSL23111027512.txt index fb8e849d633..4d207ab5360 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027512.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027512.txt @@ -14,6 +14,7 @@ CH$SMILES: CCN(C1=CC=CC=C1C)C(=O)C=CC CH$IUPAC: InChI=1S/C13H17NO/c1-4-8-13(15)14(5-2)12-10-7-6-9-11(12)3/h4,6-10H,5H2,1-3H3 CH$LINK: CAS 483-63-6 CH$LINK: INCHIKEY DNTGGZPQPQTDQF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027513.txt b/BAFG/MSBNK-BAFG-CSL23111027513.txt index 5ff1ae8a98c..c84b86689b3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027513.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027513.txt @@ -14,6 +14,7 @@ CH$SMILES: CCN(C1=CC=CC=C1C)C(=O)C=CC CH$IUPAC: InChI=1S/C13H17NO/c1-4-8-13(15)14(5-2)12-10-7-6-9-11(12)3/h4,6-10H,5H2,1-3H3 CH$LINK: CAS 483-63-6 CH$LINK: INCHIKEY DNTGGZPQPQTDQF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027514.txt b/BAFG/MSBNK-BAFG-CSL23111027514.txt index 2d13114fd4e..3ff53eba6d9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027514.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027514.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=CC=CC=C2C(=O)OC CH$IUPAC: InChI=1S/C14H15N5O6S/c1-8-15-12(18-14(16-8)25-3)17-13(21)19-26(22,23)10-7-5-4-6-9(10)11(20)24-2/h4-7H,1-3H3,(H2,15,16,17,18,19,21) CH$LINK: CAS 74223-64-6 CH$LINK: INCHIKEY RSMUVYRMZCOLBH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027515.txt b/BAFG/MSBNK-BAFG-CSL23111027515.txt index ad66ae7d326..6dc27bab1e2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027515.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027515.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=CC=CC=C2C(=O)OC CH$IUPAC: InChI=1S/C14H15N5O6S/c1-8-15-12(18-14(16-8)25-3)17-13(21)19-26(22,23)10-7-5-4-6-9(10)11(20)24-2/h4-7H,1-3H3,(H2,15,16,17,18,19,21) CH$LINK: CAS 74223-64-6 CH$LINK: INCHIKEY RSMUVYRMZCOLBH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027516.txt b/BAFG/MSBNK-BAFG-CSL23111027516.txt index ffca783401d..301d71b51bb 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027516.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027516.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=CC=CC=C2C(=O)OC CH$IUPAC: InChI=1S/C14H15N5O6S/c1-8-15-12(18-14(16-8)25-3)17-13(21)19-26(22,23)10-7-5-4-6-9(10)11(20)24-2/h4-7H,1-3H3,(H2,15,16,17,18,19,21) CH$LINK: CAS 74223-64-6 CH$LINK: INCHIKEY RSMUVYRMZCOLBH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027517.txt b/BAFG/MSBNK-BAFG-CSL23111027517.txt index 0e6923de8f5..c3604774c70 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027517.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027517.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=CC=CC=C2C(=O)OC CH$IUPAC: InChI=1S/C14H15N5O6S/c1-8-15-12(18-14(16-8)25-3)17-13(21)19-26(22,23)10-7-5-4-6-9(10)11(20)24-2/h4-7H,1-3H3,(H2,15,16,17,18,19,21) CH$LINK: CAS 74223-64-6 CH$LINK: INCHIKEY RSMUVYRMZCOLBH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027518.txt b/BAFG/MSBNK-BAFG-CSL23111027518.txt index 143bde05930..59adf6b2f41 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027518.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027518.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=CC=CC=C2C(=O)OC CH$IUPAC: InChI=1S/C14H15N5O6S/c1-8-15-12(18-14(16-8)25-3)17-13(21)19-26(22,23)10-7-5-4-6-9(10)11(20)24-2/h4-7H,1-3H3,(H2,15,16,17,18,19,21) CH$LINK: CAS 74223-64-6 CH$LINK: INCHIKEY RSMUVYRMZCOLBH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027519.txt b/BAFG/MSBNK-BAFG-CSL23111027519.txt index 8d5168778f7..04ca8745b8a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027519.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027519.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=CC=CC=C2C(=O)OC CH$IUPAC: InChI=1S/C14H15N5O6S/c1-8-15-12(18-14(16-8)25-3)17-13(21)19-26(22,23)10-7-5-4-6-9(10)11(20)24-2/h4-7H,1-3H3,(H2,15,16,17,18,19,21) CH$LINK: CAS 74223-64-6 CH$LINK: INCHIKEY RSMUVYRMZCOLBH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027520.txt b/BAFG/MSBNK-BAFG-CSL23111027520.txt index 2f2c4c586b3..0c753784c45 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027520.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027520.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=CC=CC=C2C(=O)OC CH$IUPAC: InChI=1S/C14H15N5O6S/c1-8-15-12(18-14(16-8)25-3)17-13(21)19-26(22,23)10-7-5-4-6-9(10)11(20)24-2/h4-7H,1-3H3,(H2,15,16,17,18,19,21) CH$LINK: CAS 74223-64-6 CH$LINK: INCHIKEY RSMUVYRMZCOLBH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027521.txt b/BAFG/MSBNK-BAFG-CSL23111027521.txt index fe6ecbf099f..dfea980ec8a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027521.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027521.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=CC=CC=C2C(=O)OC CH$IUPAC: InChI=1S/C14H15N5O6S/c1-8-15-12(18-14(16-8)25-3)17-13(21)19-26(22,23)10-7-5-4-6-9(10)11(20)24-2/h4-7H,1-3H3,(H2,15,16,17,18,19,21) CH$LINK: CAS 74223-64-6 CH$LINK: INCHIKEY RSMUVYRMZCOLBH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027522.txt b/BAFG/MSBNK-BAFG-CSL23111027522.txt index f29327cc0f1..9a52827b871 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027522.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027522.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=CC=CC=C2C(=O)OC CH$IUPAC: InChI=1S/C14H15N5O6S/c1-8-15-12(18-14(16-8)25-3)17-13(21)19-26(22,23)10-7-5-4-6-9(10)11(20)24-2/h4-7H,1-3H3,(H2,15,16,17,18,19,21) CH$LINK: CAS 74223-64-6 CH$LINK: INCHIKEY RSMUVYRMZCOLBH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027523.txt b/BAFG/MSBNK-BAFG-CSL23111027523.txt index 73f525d8b09..d0cb466249b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027523.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027523.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=CC=CC=C2C(=O)OC CH$IUPAC: InChI=1S/C14H15N5O6S/c1-8-15-12(18-14(16-8)25-3)17-13(21)19-26(22,23)10-7-5-4-6-9(10)11(20)24-2/h4-7H,1-3H3,(H2,15,16,17,18,19,21) CH$LINK: CAS 74223-64-6 CH$LINK: INCHIKEY RSMUVYRMZCOLBH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027524.txt b/BAFG/MSBNK-BAFG-CSL23111027524.txt index 331ce025c24..1d618523526 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027524.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027524.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=CC=CC=C2C(=O)OC CH$IUPAC: InChI=1S/C14H15N5O6S/c1-8-15-12(18-14(16-8)25-3)17-13(21)19-26(22,23)10-7-5-4-6-9(10)11(20)24-2/h4-7H,1-3H3,(H2,15,16,17,18,19,21) CH$LINK: CAS 74223-64-6 CH$LINK: INCHIKEY RSMUVYRMZCOLBH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027525.txt b/BAFG/MSBNK-BAFG-CSL23111027525.txt index 72ed6260ebe..9ec45af82ca 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027525.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027525.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=CC=CC=C2C(=O)OC CH$IUPAC: InChI=1S/C14H15N5O6S/c1-8-15-12(18-14(16-8)25-3)17-13(21)19-26(22,23)10-7-5-4-6-9(10)11(20)24-2/h4-7H,1-3H3,(H2,15,16,17,18,19,21) CH$LINK: CAS 74223-64-6 CH$LINK: INCHIKEY RSMUVYRMZCOLBH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027526.txt b/BAFG/MSBNK-BAFG-CSL23111027526.txt index d956ac09241..9eaa79de47c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027526.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027526.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=CC=CC=C2C(=O)OC CH$IUPAC: InChI=1S/C14H15N5O6S/c1-8-15-12(18-14(16-8)25-3)17-13(21)19-26(22,23)10-7-5-4-6-9(10)11(20)24-2/h4-7H,1-3H3,(H2,15,16,17,18,19,21) CH$LINK: CAS 74223-64-6 CH$LINK: INCHIKEY RSMUVYRMZCOLBH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027527.txt b/BAFG/MSBNK-BAFG-CSL23111027527.txt index 0788d1cea89..d5a35792b82 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027527.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027527.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=CC=CC=C2C(=O)OC CH$IUPAC: InChI=1S/C14H15N5O6S/c1-8-15-12(18-14(16-8)25-3)17-13(21)19-26(22,23)10-7-5-4-6-9(10)11(20)24-2/h4-7H,1-3H3,(H2,15,16,17,18,19,21) CH$LINK: CAS 74223-64-6 CH$LINK: INCHIKEY RSMUVYRMZCOLBH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027528.txt b/BAFG/MSBNK-BAFG-CSL23111027528.txt index e662679af66..d1ef49bb298 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027528.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027528.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=CC=CC=C2C(=O)OC CH$IUPAC: InChI=1S/C14H15N5O6S/c1-8-15-12(18-14(16-8)25-3)17-13(21)19-26(22,23)10-7-5-4-6-9(10)11(20)24-2/h4-7H,1-3H3,(H2,15,16,17,18,19,21) CH$LINK: CAS 74223-64-6 CH$LINK: INCHIKEY RSMUVYRMZCOLBH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027529.txt b/BAFG/MSBNK-BAFG-CSL23111027529.txt index 7697122647e..a0be6e93b5d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027529.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027529.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=CC=CC=C2C(=O)OC CH$IUPAC: InChI=1S/C14H15N5O6S/c1-8-15-12(18-14(16-8)25-3)17-13(21)19-26(22,23)10-7-5-4-6-9(10)11(20)24-2/h4-7H,1-3H3,(H2,15,16,17,18,19,21) CH$LINK: CAS 74223-64-6 CH$LINK: INCHIKEY RSMUVYRMZCOLBH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027530.txt b/BAFG/MSBNK-BAFG-CSL23111027530.txt index 1e1d23a5c5f..554dff9d76c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027530.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027530.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C2=C(N1S(=O)(=O)C3=NN(C=N3)S(=O)(=O)N(C)C)C=C(C=C2)F)Br CH$IUPAC: InChI=1S/C13H13BrFN5O4S2/c1-8-12(14)10-5-4-9(15)6-11(10)20(8)25(21,22)13-16-7-19(17-13)26(23,24)18(2)3/h4-7H,1-3H3 CH$LINK: CAS 348635-87-0 CH$LINK: INCHIKEY BREATYVWRHIPIY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002497; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Indoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027531.txt b/BAFG/MSBNK-BAFG-CSL23111027531.txt index 93ecf41602f..d82d153b085 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027531.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027531.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C2=C(N1S(=O)(=O)C3=NN(C=N3)S(=O)(=O)N(C)C)C=C(C=C2)F)Br CH$IUPAC: InChI=1S/C13H13BrFN5O4S2/c1-8-12(14)10-5-4-9(15)6-11(10)20(8)25(21,22)13-16-7-19(17-13)26(23,24)18(2)3/h4-7H,1-3H3 CH$LINK: CAS 348635-87-0 CH$LINK: INCHIKEY BREATYVWRHIPIY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002497; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Indoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027532.txt b/BAFG/MSBNK-BAFG-CSL23111027532.txt index d781181bf75..c295cd1272e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027532.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027532.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C2=C(N1S(=O)(=O)C3=NN(C=N3)S(=O)(=O)N(C)C)C=C(C=C2)F)Br CH$IUPAC: InChI=1S/C13H13BrFN5O4S2/c1-8-12(14)10-5-4-9(15)6-11(10)20(8)25(21,22)13-16-7-19(17-13)26(23,24)18(2)3/h4-7H,1-3H3 CH$LINK: CAS 348635-87-0 CH$LINK: INCHIKEY BREATYVWRHIPIY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002497; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Indoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027533.txt b/BAFG/MSBNK-BAFG-CSL23111027533.txt index 2aef919c225..a2d1031fcdb 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027533.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027533.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C2=C(N1S(=O)(=O)C3=NN(C=N3)S(=O)(=O)N(C)C)C=C(C=C2)F)Br CH$IUPAC: InChI=1S/C13H13BrFN5O4S2/c1-8-12(14)10-5-4-9(15)6-11(10)20(8)25(21,22)13-16-7-19(17-13)26(23,24)18(2)3/h4-7H,1-3H3 CH$LINK: CAS 348635-87-0 CH$LINK: INCHIKEY BREATYVWRHIPIY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002497; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Indoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027534.txt b/BAFG/MSBNK-BAFG-CSL23111027534.txt index fc1962e8e7e..65b123cc843 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027534.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027534.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C2=C(N1S(=O)(=O)C3=NN(C=N3)S(=O)(=O)N(C)C)C=C(C=C2)F)Br CH$IUPAC: InChI=1S/C13H13BrFN5O4S2/c1-8-12(14)10-5-4-9(15)6-11(10)20(8)25(21,22)13-16-7-19(17-13)26(23,24)18(2)3/h4-7H,1-3H3 CH$LINK: CAS 348635-87-0 CH$LINK: INCHIKEY BREATYVWRHIPIY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002497; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Indoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027535.txt b/BAFG/MSBNK-BAFG-CSL23111027535.txt index 130174cd2e5..6bb0961489a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027535.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027535.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C2=C(N1S(=O)(=O)C3=NN(C=N3)S(=O)(=O)N(C)C)C=C(C=C2)F)Br CH$IUPAC: InChI=1S/C13H13BrFN5O4S2/c1-8-12(14)10-5-4-9(15)6-11(10)20(8)25(21,22)13-16-7-19(17-13)26(23,24)18(2)3/h4-7H,1-3H3 CH$LINK: CAS 348635-87-0 CH$LINK: INCHIKEY BREATYVWRHIPIY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002497; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Indoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027536.txt b/BAFG/MSBNK-BAFG-CSL23111027536.txt index f781b515d3d..ac772701e6d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027536.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027536.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C2=C(N1S(=O)(=O)C3=NN(C=N3)S(=O)(=O)N(C)C)C=C(C=C2)F)Br CH$IUPAC: InChI=1S/C13H13BrFN5O4S2/c1-8-12(14)10-5-4-9(15)6-11(10)20(8)25(21,22)13-16-7-19(17-13)26(23,24)18(2)3/h4-7H,1-3H3 CH$LINK: CAS 348635-87-0 CH$LINK: INCHIKEY BREATYVWRHIPIY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002497; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Indoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027537.txt b/BAFG/MSBNK-BAFG-CSL23111027537.txt index 41deb028e6d..1204d44420e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027537.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027537.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C2=C(N1S(=O)(=O)C3=NN(C=N3)S(=O)(=O)N(C)C)C=C(C=C2)F)Br CH$IUPAC: InChI=1S/C13H13BrFN5O4S2/c1-8-12(14)10-5-4-9(15)6-11(10)20(8)25(21,22)13-16-7-19(17-13)26(23,24)18(2)3/h4-7H,1-3H3 CH$LINK: CAS 348635-87-0 CH$LINK: INCHIKEY BREATYVWRHIPIY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002497; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Indoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027538.txt b/BAFG/MSBNK-BAFG-CSL23111027538.txt index bd654a8f8d4..499ca256388 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027538.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027538.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C2=C(N1S(=O)(=O)C3=NN(C=N3)S(=O)(=O)N(C)C)C=C(C=C2)F)Br CH$IUPAC: InChI=1S/C13H13BrFN5O4S2/c1-8-12(14)10-5-4-9(15)6-11(10)20(8)25(21,22)13-16-7-19(17-13)26(23,24)18(2)3/h4-7H,1-3H3 CH$LINK: CAS 348635-87-0 CH$LINK: INCHIKEY BREATYVWRHIPIY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002497; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Indoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027539.txt b/BAFG/MSBNK-BAFG-CSL23111027539.txt index 0827c4c4f0e..12b7631b028 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027539.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027539.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C2=C(N1S(=O)(=O)C3=NN(C=N3)S(=O)(=O)N(C)C)C=C(C=C2)F)Br CH$IUPAC: InChI=1S/C13H13BrFN5O4S2/c1-8-12(14)10-5-4-9(15)6-11(10)20(8)25(21,22)13-16-7-19(17-13)26(23,24)18(2)3/h4-7H,1-3H3 CH$LINK: CAS 348635-87-0 CH$LINK: INCHIKEY BREATYVWRHIPIY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002497; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Indoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027540.txt b/BAFG/MSBNK-BAFG-CSL23111027540.txt index c74b771d2af..b5f34bdd44a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027540.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027540.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C2=C(N1S(=O)(=O)C3=NN(C=N3)S(=O)(=O)N(C)C)C=C(C=C2)F)Br CH$IUPAC: InChI=1S/C13H13BrFN5O4S2/c1-8-12(14)10-5-4-9(15)6-11(10)20(8)25(21,22)13-16-7-19(17-13)26(23,24)18(2)3/h4-7H,1-3H3 CH$LINK: CAS 348635-87-0 CH$LINK: INCHIKEY BREATYVWRHIPIY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002497; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Indoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027541.txt b/BAFG/MSBNK-BAFG-CSL23111027541.txt index f122319c317..574b1c0083a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027541.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027541.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C2=C(N1S(=O)(=O)C3=NN(C=N3)S(=O)(=O)N(C)C)C=C(C=C2)F)Br CH$IUPAC: InChI=1S/C13H13BrFN5O4S2/c1-8-12(14)10-5-4-9(15)6-11(10)20(8)25(21,22)13-16-7-19(17-13)26(23,24)18(2)3/h4-7H,1-3H3 CH$LINK: CAS 348635-87-0 CH$LINK: INCHIKEY BREATYVWRHIPIY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002497; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Indoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027542.txt b/BAFG/MSBNK-BAFG-CSL23111027542.txt index a349ed6f67e..06bacb921b8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027542.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027542.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C2=C(N1S(=O)(=O)C3=NN(C=N3)S(=O)(=O)N(C)C)C=C(C=C2)F)Br CH$IUPAC: InChI=1S/C13H13BrFN5O4S2/c1-8-12(14)10-5-4-9(15)6-11(10)20(8)25(21,22)13-16-7-19(17-13)26(23,24)18(2)3/h4-7H,1-3H3 CH$LINK: CAS 348635-87-0 CH$LINK: INCHIKEY BREATYVWRHIPIY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002497; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Indoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027543.txt b/BAFG/MSBNK-BAFG-CSL23111027543.txt index 56ece09028e..7597fab249f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027543.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027543.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C2=C(N1S(=O)(=O)C3=NN(C=N3)S(=O)(=O)N(C)C)C=C(C=C2)F)Br CH$IUPAC: InChI=1S/C13H13BrFN5O4S2/c1-8-12(14)10-5-4-9(15)6-11(10)20(8)25(21,22)13-16-7-19(17-13)26(23,24)18(2)3/h4-7H,1-3H3 CH$LINK: CAS 348635-87-0 CH$LINK: INCHIKEY BREATYVWRHIPIY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002497; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Indoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027544.txt b/BAFG/MSBNK-BAFG-CSL23111027544.txt index 478045293ff..35b41cab094 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027544.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027544.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C2=C(N1S(=O)(=O)C3=NN(C=N3)S(=O)(=O)N(C)C)C=C(C=C2)F)Br CH$IUPAC: InChI=1S/C13H13BrFN5O4S2/c1-8-12(14)10-5-4-9(15)6-11(10)20(8)25(21,22)13-16-7-19(17-13)26(23,24)18(2)3/h4-7H,1-3H3 CH$LINK: CAS 348635-87-0 CH$LINK: INCHIKEY BREATYVWRHIPIY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002497; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Indoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027545.txt b/BAFG/MSBNK-BAFG-CSL23111027545.txt index b076a1fd4df..ccb02ddb91e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027545.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027545.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C2=C(N1S(=O)(=O)C3=NN(C=N3)S(=O)(=O)N(C)C)C=C(C=C2)F)Br CH$IUPAC: InChI=1S/C13H13BrFN5O4S2/c1-8-12(14)10-5-4-9(15)6-11(10)20(8)25(21,22)13-16-7-19(17-13)26(23,24)18(2)3/h4-7H,1-3H3 CH$LINK: CAS 348635-87-0 CH$LINK: INCHIKEY BREATYVWRHIPIY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002497; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Indoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027546.txt b/BAFG/MSBNK-BAFG-CSL23111027546.txt index 04866d05cb7..efd45da67e3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027546.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027546.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=O)C3=CC=CC=C3S2 CH$IUPAC: InChI=1S/C13H8OS/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H CH$LINK: CAS 492-22-8 CH$LINK: INCHIKEY YRHRIQCWCFGUEQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002499; Organic compounds; Organoheterocyclic compounds; Thiochromenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027547.txt b/BAFG/MSBNK-BAFG-CSL23111027547.txt index 9b74a861238..9eaf8d080e9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027547.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027547.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=O)C3=CC=CC=C3S2 CH$IUPAC: InChI=1S/C13H8OS/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H CH$LINK: CAS 492-22-8 CH$LINK: INCHIKEY YRHRIQCWCFGUEQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002499; Organic compounds; Organoheterocyclic compounds; Thiochromenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027548.txt b/BAFG/MSBNK-BAFG-CSL23111027548.txt index 4bdff39ed70..55e548ed0c8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027548.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027548.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=O)C3=CC=CC=C3S2 CH$IUPAC: InChI=1S/C13H8OS/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H CH$LINK: CAS 492-22-8 CH$LINK: INCHIKEY YRHRIQCWCFGUEQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002499; Organic compounds; Organoheterocyclic compounds; Thiochromenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027549.txt b/BAFG/MSBNK-BAFG-CSL23111027549.txt index 2c29ee97f85..152aa2a3b31 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027549.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027549.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=O)C3=CC=CC=C3S2 CH$IUPAC: InChI=1S/C13H8OS/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H CH$LINK: CAS 492-22-8 CH$LINK: INCHIKEY YRHRIQCWCFGUEQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002499; Organic compounds; Organoheterocyclic compounds; Thiochromenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027550.txt b/BAFG/MSBNK-BAFG-CSL23111027550.txt index 57e353b1954..3c86a917776 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027550.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027550.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=O)C3=CC=CC=C3S2 CH$IUPAC: InChI=1S/C13H8OS/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H CH$LINK: CAS 492-22-8 CH$LINK: INCHIKEY YRHRIQCWCFGUEQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002499; Organic compounds; Organoheterocyclic compounds; Thiochromenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027551.txt b/BAFG/MSBNK-BAFG-CSL23111027551.txt index 46421979873..789f0b2b4d7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027551.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027551.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=O)C3=CC=CC=C3S2 CH$IUPAC: InChI=1S/C13H8OS/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H CH$LINK: CAS 492-22-8 CH$LINK: INCHIKEY YRHRIQCWCFGUEQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002499; Organic compounds; Organoheterocyclic compounds; Thiochromenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027552.txt b/BAFG/MSBNK-BAFG-CSL23111027552.txt index e992dc1477c..b649d8879db 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027552.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027552.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=O)C3=CC=CC=C3S2 CH$IUPAC: InChI=1S/C13H8OS/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H CH$LINK: CAS 492-22-8 CH$LINK: INCHIKEY YRHRIQCWCFGUEQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002499; Organic compounds; Organoheterocyclic compounds; Thiochromenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027553.txt b/BAFG/MSBNK-BAFG-CSL23111027553.txt index 37a7371b82d..ea6eb35ff9a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027553.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027553.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=O)C3=CC=CC=C3S2 CH$IUPAC: InChI=1S/C13H8OS/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H CH$LINK: CAS 492-22-8 CH$LINK: INCHIKEY YRHRIQCWCFGUEQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002499; Organic compounds; Organoheterocyclic compounds; Thiochromenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027554.txt b/BAFG/MSBNK-BAFG-CSL23111027554.txt index 430ed832ad3..b3eee570c47 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027554.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027554.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=O)C3=CC=CC=C3S2 CH$IUPAC: InChI=1S/C13H8OS/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H CH$LINK: CAS 492-22-8 CH$LINK: INCHIKEY YRHRIQCWCFGUEQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002499; Organic compounds; Organoheterocyclic compounds; Thiochromenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027555.txt b/BAFG/MSBNK-BAFG-CSL23111027555.txt index 6968f1f83d4..f0a795cbea0 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027555.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027555.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=O)C3=CC=CC=C3S2 CH$IUPAC: InChI=1S/C13H8OS/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H CH$LINK: CAS 492-22-8 CH$LINK: INCHIKEY YRHRIQCWCFGUEQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002499; Organic compounds; Organoheterocyclic compounds; Thiochromenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027556.txt b/BAFG/MSBNK-BAFG-CSL23111027556.txt index 45827bf981c..d8cf71517ef 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027556.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027556.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=O)C3=CC=CC=C3S2 CH$IUPAC: InChI=1S/C13H8OS/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H CH$LINK: CAS 492-22-8 CH$LINK: INCHIKEY YRHRIQCWCFGUEQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002499; Organic compounds; Organoheterocyclic compounds; Thiochromenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027557.txt b/BAFG/MSBNK-BAFG-CSL23111027557.txt index 4120c2b4efa..2aca6cf5cdb 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027557.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027557.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=O)C3=CC=CC=C3S2 CH$IUPAC: InChI=1S/C13H8OS/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H CH$LINK: CAS 492-22-8 CH$LINK: INCHIKEY YRHRIQCWCFGUEQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002499; Organic compounds; Organoheterocyclic compounds; Thiochromenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027558.txt b/BAFG/MSBNK-BAFG-CSL23111027558.txt index f705a0a0ef0..d648cdd35e7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027558.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027558.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=O)C3=CC=CC=C3S2 CH$IUPAC: InChI=1S/C13H8OS/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H CH$LINK: CAS 492-22-8 CH$LINK: INCHIKEY YRHRIQCWCFGUEQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002499; Organic compounds; Organoheterocyclic compounds; Thiochromenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027559.txt b/BAFG/MSBNK-BAFG-CSL23111027559.txt index 3db4c96e65e..7ff8dea99cd 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027559.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027559.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=O)C3=CC=CC=C3S2 CH$IUPAC: InChI=1S/C13H8OS/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H CH$LINK: CAS 492-22-8 CH$LINK: INCHIKEY YRHRIQCWCFGUEQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002499; Organic compounds; Organoheterocyclic compounds; Thiochromenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027560.txt b/BAFG/MSBNK-BAFG-CSL23111027560.txt index 5ac91bb14a3..8075a378509 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027560.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027560.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=O)C3=CC=CC=C3S2 CH$IUPAC: InChI=1S/C13H8OS/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H CH$LINK: CAS 492-22-8 CH$LINK: INCHIKEY YRHRIQCWCFGUEQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002499; Organic compounds; Organoheterocyclic compounds; Thiochromenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027561.txt b/BAFG/MSBNK-BAFG-CSL23111027561.txt index 8c8c8aaaad9..024b0db4742 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027561.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027561.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=O)C3=CC=CC=C3S2 CH$IUPAC: InChI=1S/C13H8OS/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H CH$LINK: CAS 492-22-8 CH$LINK: INCHIKEY YRHRIQCWCFGUEQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002499; Organic compounds; Organoheterocyclic compounds; Thiochromenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027562.txt b/BAFG/MSBNK-BAFG-CSL23111027562.txt index 4e9f7e2da10..c0566c8f9ea 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027562.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027562.txt @@ -14,6 +14,7 @@ CH$SMILES: CN(C)CC1=CC=CC=C1C#N CH$IUPAC: InChI=1S/C10H12N2/c1-12(2)8-10-6-4-3-5-9(10)7-11/h3-6H,8H2,1-2H3 CH$LINK: CAS 53369-76-9 CH$LINK: INCHIKEY LCBWEMRQKBKAEN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027563.txt b/BAFG/MSBNK-BAFG-CSL23111027563.txt index 91f3a148b19..8a2f646e775 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027563.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027563.txt @@ -14,6 +14,7 @@ CH$SMILES: CN(C)CC1=CC=CC=C1C#N CH$IUPAC: InChI=1S/C10H12N2/c1-12(2)8-10-6-4-3-5-9(10)7-11/h3-6H,8H2,1-2H3 CH$LINK: CAS 53369-76-9 CH$LINK: INCHIKEY LCBWEMRQKBKAEN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027564.txt b/BAFG/MSBNK-BAFG-CSL23111027564.txt index 5371db4bcdc..f3b1b2627f3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027564.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027564.txt @@ -14,6 +14,7 @@ CH$SMILES: CN(C)CC1=CC=CC=C1C#N CH$IUPAC: InChI=1S/C10H12N2/c1-12(2)8-10-6-4-3-5-9(10)7-11/h3-6H,8H2,1-2H3 CH$LINK: CAS 53369-76-9 CH$LINK: INCHIKEY LCBWEMRQKBKAEN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027565.txt b/BAFG/MSBNK-BAFG-CSL23111027565.txt index 8d58533c61a..2f1add5cbb3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027565.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027565.txt @@ -14,6 +14,7 @@ CH$SMILES: CN(C)CC1=CC=CC=C1C#N CH$IUPAC: InChI=1S/C10H12N2/c1-12(2)8-10-6-4-3-5-9(10)7-11/h3-6H,8H2,1-2H3 CH$LINK: CAS 53369-76-9 CH$LINK: INCHIKEY LCBWEMRQKBKAEN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027566.txt b/BAFG/MSBNK-BAFG-CSL23111027566.txt index b5c9ea0be21..e198bda3489 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027566.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027566.txt @@ -14,6 +14,7 @@ CH$SMILES: CN(C)CC1=CC=CC=C1C#N CH$IUPAC: InChI=1S/C10H12N2/c1-12(2)8-10-6-4-3-5-9(10)7-11/h3-6H,8H2,1-2H3 CH$LINK: CAS 53369-76-9 CH$LINK: INCHIKEY LCBWEMRQKBKAEN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027567.txt b/BAFG/MSBNK-BAFG-CSL23111027567.txt index 637c1561e32..71ddc66c13b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027567.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027567.txt @@ -14,6 +14,7 @@ CH$SMILES: CN(C)CC1=CC=CC=C1C#N CH$IUPAC: InChI=1S/C10H12N2/c1-12(2)8-10-6-4-3-5-9(10)7-11/h3-6H,8H2,1-2H3 CH$LINK: CAS 53369-76-9 CH$LINK: INCHIKEY LCBWEMRQKBKAEN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027568.txt b/BAFG/MSBNK-BAFG-CSL23111027568.txt index 6539f172f47..3e218d4ec31 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027568.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027568.txt @@ -14,6 +14,7 @@ CH$SMILES: CN(C)CC1=CC=CC=C1C#N CH$IUPAC: InChI=1S/C10H12N2/c1-12(2)8-10-6-4-3-5-9(10)7-11/h3-6H,8H2,1-2H3 CH$LINK: CAS 53369-76-9 CH$LINK: INCHIKEY LCBWEMRQKBKAEN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027569.txt b/BAFG/MSBNK-BAFG-CSL23111027569.txt index 1b4a5a9646e..dc76c3bc250 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027569.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027569.txt @@ -14,6 +14,7 @@ CH$SMILES: CN(C)CC1=CC=CC=C1C#N CH$IUPAC: InChI=1S/C10H12N2/c1-12(2)8-10-6-4-3-5-9(10)7-11/h3-6H,8H2,1-2H3 CH$LINK: CAS 53369-76-9 CH$LINK: INCHIKEY LCBWEMRQKBKAEN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027570.txt b/BAFG/MSBNK-BAFG-CSL23111027570.txt index ce0e9b1fe49..58e3e63b656 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027570.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027570.txt @@ -14,6 +14,7 @@ CH$SMILES: CN(C)CC1=CC=CC=C1C#N CH$IUPAC: InChI=1S/C10H12N2/c1-12(2)8-10-6-4-3-5-9(10)7-11/h3-6H,8H2,1-2H3 CH$LINK: CAS 53369-76-9 CH$LINK: INCHIKEY LCBWEMRQKBKAEN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027571.txt b/BAFG/MSBNK-BAFG-CSL23111027571.txt index 80695d08004..6b4fc4f1ec3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027571.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027571.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=O)C3=C(C=CC(=C3C2=O)O)O CH$IUPAC: InChI=1S/C14H8O4/c15-9-5-6-10(16)12-11(9)13(17)7-3-1-2-4-8(7)14(12)18/h1-6,15-16H CH$LINK: CAS 81-64-1 CH$LINK: INCHIKEY GUEIZVNYDFNHJU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000151; Organic compounds; Benzenoids; Anthracenes; Anthraquinones AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027572.txt b/BAFG/MSBNK-BAFG-CSL23111027572.txt index 2ffd53902f7..0d82c315db4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027572.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027572.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=O)C3=C(C=CC(=C3C2=O)O)O CH$IUPAC: InChI=1S/C14H8O4/c15-9-5-6-10(16)12-11(9)13(17)7-3-1-2-4-8(7)14(12)18/h1-6,15-16H CH$LINK: CAS 81-64-1 CH$LINK: INCHIKEY GUEIZVNYDFNHJU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000151; Organic compounds; Benzenoids; Anthracenes; Anthraquinones AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027573.txt b/BAFG/MSBNK-BAFG-CSL23111027573.txt index 012852bfb73..caad4440da8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027573.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027573.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=O)C3=C(C=CC(=C3C2=O)O)O CH$IUPAC: InChI=1S/C14H8O4/c15-9-5-6-10(16)12-11(9)13(17)7-3-1-2-4-8(7)14(12)18/h1-6,15-16H CH$LINK: CAS 81-64-1 CH$LINK: INCHIKEY GUEIZVNYDFNHJU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000151; Organic compounds; Benzenoids; Anthracenes; Anthraquinones AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027574.txt b/BAFG/MSBNK-BAFG-CSL23111027574.txt index 9dc003239b7..b6bd5d2c0e2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027574.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027574.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=O)C3=C(C=CC(=C3C2=O)O)O CH$IUPAC: InChI=1S/C14H8O4/c15-9-5-6-10(16)12-11(9)13(17)7-3-1-2-4-8(7)14(12)18/h1-6,15-16H CH$LINK: CAS 81-64-1 CH$LINK: INCHIKEY GUEIZVNYDFNHJU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000151; Organic compounds; Benzenoids; Anthracenes; Anthraquinones AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027575.txt b/BAFG/MSBNK-BAFG-CSL23111027575.txt index 785d3abd1ad..34dae0f546b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027575.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027575.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=O)C3=C(C=CC(=C3C2=O)O)O CH$IUPAC: InChI=1S/C14H8O4/c15-9-5-6-10(16)12-11(9)13(17)7-3-1-2-4-8(7)14(12)18/h1-6,15-16H CH$LINK: CAS 81-64-1 CH$LINK: INCHIKEY GUEIZVNYDFNHJU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000151; Organic compounds; Benzenoids; Anthracenes; Anthraquinones AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027576.txt b/BAFG/MSBNK-BAFG-CSL23111027576.txt index f0b66206388..9458716dd2c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027576.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027576.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=O)C3=C(C=CC(=C3C2=O)O)O CH$IUPAC: InChI=1S/C14H8O4/c15-9-5-6-10(16)12-11(9)13(17)7-3-1-2-4-8(7)14(12)18/h1-6,15-16H CH$LINK: CAS 81-64-1 CH$LINK: INCHIKEY GUEIZVNYDFNHJU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000151; Organic compounds; Benzenoids; Anthracenes; Anthraquinones AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027577.txt b/BAFG/MSBNK-BAFG-CSL23111027577.txt index ae83a9d501a..d8e2fa9c2eb 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027577.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027577.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=O)C3=C(C=CC(=C3C2=O)O)O CH$IUPAC: InChI=1S/C14H8O4/c15-9-5-6-10(16)12-11(9)13(17)7-3-1-2-4-8(7)14(12)18/h1-6,15-16H CH$LINK: CAS 81-64-1 CH$LINK: INCHIKEY GUEIZVNYDFNHJU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000151; Organic compounds; Benzenoids; Anthracenes; Anthraquinones AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027578.txt b/BAFG/MSBNK-BAFG-CSL23111027578.txt index d9f7b793bd3..31afbb9ee67 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027578.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027578.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=O)C3=C(C=CC(=C3C2=O)O)O CH$IUPAC: InChI=1S/C14H8O4/c15-9-5-6-10(16)12-11(9)13(17)7-3-1-2-4-8(7)14(12)18/h1-6,15-16H CH$LINK: CAS 81-64-1 CH$LINK: INCHIKEY GUEIZVNYDFNHJU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000151; Organic compounds; Benzenoids; Anthracenes; Anthraquinones AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027579.txt b/BAFG/MSBNK-BAFG-CSL23111027579.txt index 8e9788c9039..4db82013e1f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027579.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027579.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=O)C3=C(C=CC(=C3C2=O)O)O CH$IUPAC: InChI=1S/C14H8O4/c15-9-5-6-10(16)12-11(9)13(17)7-3-1-2-4-8(7)14(12)18/h1-6,15-16H CH$LINK: CAS 81-64-1 CH$LINK: INCHIKEY GUEIZVNYDFNHJU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000151; Organic compounds; Benzenoids; Anthracenes; Anthraquinones AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027580.txt b/BAFG/MSBNK-BAFG-CSL23111027580.txt index ee25bbe6af1..a1ad637b1d4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027580.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027580.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=CC=C1N)NC2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-] CH$IUPAC: InChI=1S/C12H10N4O4/c13-8-1-3-9(4-2-8)14-11-6-5-10(15(17)18)7-12(11)16(19)20/h1-7,14H,13H2 CH$LINK: CAS 6373-73-5 CH$LINK: INCHIKEY JMDHCJDATBJFJS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000284; Organic compounds; Benzenoids; Benzene and substituted derivatives; Aniline and substituted anilines AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027581.txt b/BAFG/MSBNK-BAFG-CSL23111027581.txt index 2abe4deb2ab..76acbbea098 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027581.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027581.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=CC=C1N)NC2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-] CH$IUPAC: InChI=1S/C12H10N4O4/c13-8-1-3-9(4-2-8)14-11-6-5-10(15(17)18)7-12(11)16(19)20/h1-7,14H,13H2 CH$LINK: CAS 6373-73-5 CH$LINK: INCHIKEY JMDHCJDATBJFJS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000284; Organic compounds; Benzenoids; Benzene and substituted derivatives; Aniline and substituted anilines AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027582.txt b/BAFG/MSBNK-BAFG-CSL23111027582.txt index 6a27ebb5917..bc38949ba2e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027582.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027582.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=CC=C1N)NC2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-] CH$IUPAC: InChI=1S/C12H10N4O4/c13-8-1-3-9(4-2-8)14-11-6-5-10(15(17)18)7-12(11)16(19)20/h1-7,14H,13H2 CH$LINK: CAS 6373-73-5 CH$LINK: INCHIKEY JMDHCJDATBJFJS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000284; Organic compounds; Benzenoids; Benzene and substituted derivatives; Aniline and substituted anilines AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027583.txt b/BAFG/MSBNK-BAFG-CSL23111027583.txt index ef392ea2253..9bd8cd370bc 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027583.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027583.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=CC=C1N)NC2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-] CH$IUPAC: InChI=1S/C12H10N4O4/c13-8-1-3-9(4-2-8)14-11-6-5-10(15(17)18)7-12(11)16(19)20/h1-7,14H,13H2 CH$LINK: CAS 6373-73-5 CH$LINK: INCHIKEY JMDHCJDATBJFJS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000284; Organic compounds; Benzenoids; Benzene and substituted derivatives; Aniline and substituted anilines AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027584.txt b/BAFG/MSBNK-BAFG-CSL23111027584.txt index 35b6faf8056..08fcdae9289 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027584.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027584.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=CC=C1N)NC2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-] CH$IUPAC: InChI=1S/C12H10N4O4/c13-8-1-3-9(4-2-8)14-11-6-5-10(15(17)18)7-12(11)16(19)20/h1-7,14H,13H2 CH$LINK: CAS 6373-73-5 CH$LINK: INCHIKEY JMDHCJDATBJFJS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000284; Organic compounds; Benzenoids; Benzene and substituted derivatives; Aniline and substituted anilines AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027585.txt b/BAFG/MSBNK-BAFG-CSL23111027585.txt index 270c421819c..80dcbd2f615 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027585.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027585.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=CC=C1N)NC2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-] CH$IUPAC: InChI=1S/C12H10N4O4/c13-8-1-3-9(4-2-8)14-11-6-5-10(15(17)18)7-12(11)16(19)20/h1-7,14H,13H2 CH$LINK: CAS 6373-73-5 CH$LINK: INCHIKEY JMDHCJDATBJFJS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000284; Organic compounds; Benzenoids; Benzene and substituted derivatives; Aniline and substituted anilines AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027586.txt b/BAFG/MSBNK-BAFG-CSL23111027586.txt index 6e802ddad75..fbe326cf616 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027586.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027586.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=CC=C1N)NC2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-] CH$IUPAC: InChI=1S/C12H10N4O4/c13-8-1-3-9(4-2-8)14-11-6-5-10(15(17)18)7-12(11)16(19)20/h1-7,14H,13H2 CH$LINK: CAS 6373-73-5 CH$LINK: INCHIKEY JMDHCJDATBJFJS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000284; Organic compounds; Benzenoids; Benzene and substituted derivatives; Aniline and substituted anilines AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027587.txt b/BAFG/MSBNK-BAFG-CSL23111027587.txt index ddfcd19796e..1f56619d76a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027587.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027587.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=CC=C1N)NC2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-] CH$IUPAC: InChI=1S/C12H10N4O4/c13-8-1-3-9(4-2-8)14-11-6-5-10(15(17)18)7-12(11)16(19)20/h1-7,14H,13H2 CH$LINK: CAS 6373-73-5 CH$LINK: INCHIKEY JMDHCJDATBJFJS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000284; Organic compounds; Benzenoids; Benzene and substituted derivatives; Aniline and substituted anilines AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027588.txt b/BAFG/MSBNK-BAFG-CSL23111027588.txt index 00493730526..839fd203143 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027588.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027588.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=CC=C1N)NC2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-] CH$IUPAC: InChI=1S/C12H10N4O4/c13-8-1-3-9(4-2-8)14-11-6-5-10(15(17)18)7-12(11)16(19)20/h1-7,14H,13H2 CH$LINK: CAS 6373-73-5 CH$LINK: INCHIKEY JMDHCJDATBJFJS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000284; Organic compounds; Benzenoids; Benzene and substituted derivatives; Aniline and substituted anilines AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027589.txt b/BAFG/MSBNK-BAFG-CSL23111027589.txt index bbb838c11dd..2308cd4df2b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027589.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027589.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=CC=CC=C1N=NC2=CC(=C(C=C2)N)C CH$IUPAC: InChI=1S/C14H15N3/c1-10-5-3-4-6-14(10)17-16-12-7-8-13(15)11(2)9-12/h3-9H,15H2,1-2H3 CH$LINK: CAS 97-56-3 CH$LINK: INCHIKEY PFRYFZZSECNQOL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003370; Organic compounds; Organoheterocyclic compounds; Azobenzenes AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027590.txt b/BAFG/MSBNK-BAFG-CSL23111027590.txt index 4f6ffda3091..da62c051851 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027590.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027590.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=CC=CC=C1N=NC2=CC(=C(C=C2)N)C CH$IUPAC: InChI=1S/C14H15N3/c1-10-5-3-4-6-14(10)17-16-12-7-8-13(15)11(2)9-12/h3-9H,15H2,1-2H3 CH$LINK: CAS 97-56-3 CH$LINK: INCHIKEY PFRYFZZSECNQOL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003370; Organic compounds; Organoheterocyclic compounds; Azobenzenes AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027591.txt b/BAFG/MSBNK-BAFG-CSL23111027591.txt index 81d3aaf1b0b..6774c33d26f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027591.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027591.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=CC=CC=C1N=NC2=CC(=C(C=C2)N)C CH$IUPAC: InChI=1S/C14H15N3/c1-10-5-3-4-6-14(10)17-16-12-7-8-13(15)11(2)9-12/h3-9H,15H2,1-2H3 CH$LINK: CAS 97-56-3 CH$LINK: INCHIKEY PFRYFZZSECNQOL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003370; Organic compounds; Organoheterocyclic compounds; Azobenzenes AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027592.txt b/BAFG/MSBNK-BAFG-CSL23111027592.txt index 3dccc986506..dae116a408c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027592.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027592.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=CC=CC=C1N=NC2=CC(=C(C=C2)N)C CH$IUPAC: InChI=1S/C14H15N3/c1-10-5-3-4-6-14(10)17-16-12-7-8-13(15)11(2)9-12/h3-9H,15H2,1-2H3 CH$LINK: CAS 97-56-3 CH$LINK: INCHIKEY PFRYFZZSECNQOL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003370; Organic compounds; Organoheterocyclic compounds; Azobenzenes AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027593.txt b/BAFG/MSBNK-BAFG-CSL23111027593.txt index d20edd07ebf..2d1a4b30220 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027593.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027593.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=CC=CC=C1N=NC2=CC(=C(C=C2)N)C CH$IUPAC: InChI=1S/C14H15N3/c1-10-5-3-4-6-14(10)17-16-12-7-8-13(15)11(2)9-12/h3-9H,15H2,1-2H3 CH$LINK: CAS 97-56-3 CH$LINK: INCHIKEY PFRYFZZSECNQOL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003370; Organic compounds; Organoheterocyclic compounds; Azobenzenes AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027594.txt b/BAFG/MSBNK-BAFG-CSL23111027594.txt index c43696b836e..bfbbe9b53cd 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027594.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027594.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=CC=CC=C1N=NC2=CC(=C(C=C2)N)C CH$IUPAC: InChI=1S/C14H15N3/c1-10-5-3-4-6-14(10)17-16-12-7-8-13(15)11(2)9-12/h3-9H,15H2,1-2H3 CH$LINK: CAS 97-56-3 CH$LINK: INCHIKEY PFRYFZZSECNQOL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003370; Organic compounds; Organoheterocyclic compounds; Azobenzenes AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027595.txt b/BAFG/MSBNK-BAFG-CSL23111027595.txt index 04affb616e9..f6c54617054 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027595.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027595.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=CC=CC=C1N=NC2=CC(=C(C=C2)N)C CH$IUPAC: InChI=1S/C14H15N3/c1-10-5-3-4-6-14(10)17-16-12-7-8-13(15)11(2)9-12/h3-9H,15H2,1-2H3 CH$LINK: CAS 97-56-3 CH$LINK: INCHIKEY PFRYFZZSECNQOL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003370; Organic compounds; Organoheterocyclic compounds; Azobenzenes AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027596.txt b/BAFG/MSBNK-BAFG-CSL23111027596.txt index 5e19214aebe..4d99103c81a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027596.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027596.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=CC=CC=C1N=NC2=CC(=C(C=C2)N)C CH$IUPAC: InChI=1S/C14H15N3/c1-10-5-3-4-6-14(10)17-16-12-7-8-13(15)11(2)9-12/h3-9H,15H2,1-2H3 CH$LINK: CAS 97-56-3 CH$LINK: INCHIKEY PFRYFZZSECNQOL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003370; Organic compounds; Organoheterocyclic compounds; Azobenzenes AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027597.txt b/BAFG/MSBNK-BAFG-CSL23111027597.txt index 742e6308a2e..bce354862b8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027597.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027597.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=CC=CC=C1N=NC2=CC(=C(C=C2)N)C CH$IUPAC: InChI=1S/C14H15N3/c1-10-5-3-4-6-14(10)17-16-12-7-8-13(15)11(2)9-12/h3-9H,15H2,1-2H3 CH$LINK: CAS 97-56-3 CH$LINK: INCHIKEY PFRYFZZSECNQOL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003370; Organic compounds; Organoheterocyclic compounds; Azobenzenes AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027598.txt b/BAFG/MSBNK-BAFG-CSL23111027598.txt index d39cd7415bb..2ad730fc357 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027598.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027598.txt @@ -14,6 +14,7 @@ CH$SMILES: CCN(CC)C1=CC2=C(C=C1)C3(C4=C(O2)C=C(C=C4)N(CC)CC)C5=CC=CC=C5C(=O)O3 CH$IUPAC: InChI=1S/C28H30N2O3/c1-5-29(6-2)19-13-15-23-25(17-19)32-26-18-20(30(7-3)8-4)14-16-24(26)28(23)22-12-10-9-11-21(22)27(31)33-28/h9-18H,5-8H2,1-4H3 CH$LINK: CAS 509-34-2 CH$LINK: INCHIKEY DZNJMLVCIZGWSC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003410; Organic compounds; Organoheterocyclic compounds; Benzopyrans; 1-benzopyrans AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027599.txt b/BAFG/MSBNK-BAFG-CSL23111027599.txt index 64a8e2c5ef1..60e9c024fca 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027599.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027599.txt @@ -14,6 +14,7 @@ CH$SMILES: CCN(CC)C1=CC2=C(C=C1)C3(C4=C(O2)C=C(C=C4)N(CC)CC)C5=CC=CC=C5C(=O)O3 CH$IUPAC: InChI=1S/C28H30N2O3/c1-5-29(6-2)19-13-15-23-25(17-19)32-26-18-20(30(7-3)8-4)14-16-24(26)28(23)22-12-10-9-11-21(22)27(31)33-28/h9-18H,5-8H2,1-4H3 CH$LINK: CAS 509-34-2 CH$LINK: INCHIKEY DZNJMLVCIZGWSC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003410; Organic compounds; Organoheterocyclic compounds; Benzopyrans; 1-benzopyrans AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027600.txt b/BAFG/MSBNK-BAFG-CSL23111027600.txt index 3cf759c5fa8..ecd448ad532 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027600.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027600.txt @@ -14,6 +14,7 @@ CH$SMILES: CCN(CC)C1=CC2=C(C=C1)C3(C4=C(O2)C=C(C=C4)N(CC)CC)C5=CC=CC=C5C(=O)O3 CH$IUPAC: InChI=1S/C28H30N2O3/c1-5-29(6-2)19-13-15-23-25(17-19)32-26-18-20(30(7-3)8-4)14-16-24(26)28(23)22-12-10-9-11-21(22)27(31)33-28/h9-18H,5-8H2,1-4H3 CH$LINK: CAS 509-34-2 CH$LINK: INCHIKEY DZNJMLVCIZGWSC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003410; Organic compounds; Organoheterocyclic compounds; Benzopyrans; 1-benzopyrans AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027601.txt b/BAFG/MSBNK-BAFG-CSL23111027601.txt index 8004268f40d..cdb6e33a068 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027601.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027601.txt @@ -14,6 +14,7 @@ CH$SMILES: CCN(CC)C1=CC2=C(C=C1)C3(C4=C(O2)C=C(C=C4)N(CC)CC)C5=CC=CC=C5C(=O)O3 CH$IUPAC: InChI=1S/C28H30N2O3/c1-5-29(6-2)19-13-15-23-25(17-19)32-26-18-20(30(7-3)8-4)14-16-24(26)28(23)22-12-10-9-11-21(22)27(31)33-28/h9-18H,5-8H2,1-4H3 CH$LINK: CAS 509-34-2 CH$LINK: INCHIKEY DZNJMLVCIZGWSC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003410; Organic compounds; Organoheterocyclic compounds; Benzopyrans; 1-benzopyrans AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027602.txt b/BAFG/MSBNK-BAFG-CSL23111027602.txt index 913d3207d17..45b8739d1df 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027602.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027602.txt @@ -14,6 +14,7 @@ CH$SMILES: CCN(CC)C1=CC2=C(C=C1)C3(C4=C(O2)C=C(C=C4)N(CC)CC)C5=CC=CC=C5C(=O)O3 CH$IUPAC: InChI=1S/C28H30N2O3/c1-5-29(6-2)19-13-15-23-25(17-19)32-26-18-20(30(7-3)8-4)14-16-24(26)28(23)22-12-10-9-11-21(22)27(31)33-28/h9-18H,5-8H2,1-4H3 CH$LINK: CAS 509-34-2 CH$LINK: INCHIKEY DZNJMLVCIZGWSC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003410; Organic compounds; Organoheterocyclic compounds; Benzopyrans; 1-benzopyrans AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027603.txt b/BAFG/MSBNK-BAFG-CSL23111027603.txt index 4373a8c45e1..fac3b1a5426 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027603.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027603.txt @@ -14,6 +14,7 @@ CH$SMILES: CCN(CC)C1=CC2=C(C=C1)C3(C4=C(O2)C=C(C=C4)N(CC)CC)C5=CC=CC=C5C(=O)O3 CH$IUPAC: InChI=1S/C28H30N2O3/c1-5-29(6-2)19-13-15-23-25(17-19)32-26-18-20(30(7-3)8-4)14-16-24(26)28(23)22-12-10-9-11-21(22)27(31)33-28/h9-18H,5-8H2,1-4H3 CH$LINK: CAS 509-34-2 CH$LINK: INCHIKEY DZNJMLVCIZGWSC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003410; Organic compounds; Organoheterocyclic compounds; Benzopyrans; 1-benzopyrans AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027604.txt b/BAFG/MSBNK-BAFG-CSL23111027604.txt index 58fe8eeeecb..33b59eaeb5e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027604.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027604.txt @@ -14,6 +14,7 @@ CH$SMILES: CCN(CC)C1=CC2=C(C=C1)C3(C4=C(O2)C=C(C=C4)N(CC)CC)C5=CC=CC=C5C(=O)O3 CH$IUPAC: InChI=1S/C28H30N2O3/c1-5-29(6-2)19-13-15-23-25(17-19)32-26-18-20(30(7-3)8-4)14-16-24(26)28(23)22-12-10-9-11-21(22)27(31)33-28/h9-18H,5-8H2,1-4H3 CH$LINK: CAS 509-34-2 CH$LINK: INCHIKEY DZNJMLVCIZGWSC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003410; Organic compounds; Organoheterocyclic compounds; Benzopyrans; 1-benzopyrans AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027605.txt b/BAFG/MSBNK-BAFG-CSL23111027605.txt index 0e6b86d1cae..70fcad8b465 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027605.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027605.txt @@ -14,6 +14,7 @@ CH$SMILES: CCN(CC)C1=CC2=C(C=C1)C3(C4=C(O2)C=C(C=C4)N(CC)CC)C5=CC=CC=C5C(=O)O3 CH$IUPAC: InChI=1S/C28H30N2O3/c1-5-29(6-2)19-13-15-23-25(17-19)32-26-18-20(30(7-3)8-4)14-16-24(26)28(23)22-12-10-9-11-21(22)27(31)33-28/h9-18H,5-8H2,1-4H3 CH$LINK: CAS 509-34-2 CH$LINK: INCHIKEY DZNJMLVCIZGWSC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003410; Organic compounds; Organoheterocyclic compounds; Benzopyrans; 1-benzopyrans AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027606.txt b/BAFG/MSBNK-BAFG-CSL23111027606.txt index 072b146c2e8..4afecee2ec0 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027606.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027606.txt @@ -14,6 +14,7 @@ CH$SMILES: CCN(CC)C1=CC2=C(C=C1)C3(C4=C(O2)C=C(C=C4)N(CC)CC)C5=CC=CC=C5C(=O)O3 CH$IUPAC: InChI=1S/C28H30N2O3/c1-5-29(6-2)19-13-15-23-25(17-19)32-26-18-20(30(7-3)8-4)14-16-24(26)28(23)22-12-10-9-11-21(22)27(31)33-28/h9-18H,5-8H2,1-4H3 CH$LINK: CAS 509-34-2 CH$LINK: INCHIKEY DZNJMLVCIZGWSC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003410; Organic compounds; Organoheterocyclic compounds; Benzopyrans; 1-benzopyrans AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027607.txt b/BAFG/MSBNK-BAFG-CSL23111027607.txt index 051bcb58c2a..1360db5c2dc 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027607.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027607.txt @@ -14,6 +14,7 @@ CH$SMILES: CCN(CCC#N)C1=CC=C(C=C1)N=NC2=C(C=C(C=C2Br)[N+](=O)[O-])Br CH$IUPAC: InChI=1S/C17H15Br2N5O2/c1-2-23(9-3-8-20)13-6-4-12(5-7-13)21-22-17-15(18)10-14(24(25)26)11-16(17)19/h4-7,10-11H,2-3,9H2,1H3 CH$LINK: CAS 55281-26-0 CH$LINK: INCHIKEY MWMJPPMTXZJLIK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003370; Organic compounds; Organoheterocyclic compounds; Azobenzenes AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027608.txt b/BAFG/MSBNK-BAFG-CSL23111027608.txt index 930d61f91d2..09c7be9fece 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027608.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027608.txt @@ -14,6 +14,7 @@ CH$SMILES: CCN(CCC#N)C1=CC=C(C=C1)N=NC2=C(C=C(C=C2Br)[N+](=O)[O-])Br CH$IUPAC: InChI=1S/C17H15Br2N5O2/c1-2-23(9-3-8-20)13-6-4-12(5-7-13)21-22-17-15(18)10-14(24(25)26)11-16(17)19/h4-7,10-11H,2-3,9H2,1H3 CH$LINK: CAS 55281-26-0 CH$LINK: INCHIKEY MWMJPPMTXZJLIK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003370; Organic compounds; Organoheterocyclic compounds; Azobenzenes AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027609.txt b/BAFG/MSBNK-BAFG-CSL23111027609.txt index b24100a046e..582c83ff6a0 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027609.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027609.txt @@ -14,6 +14,7 @@ CH$SMILES: CCN(CCC#N)C1=CC=C(C=C1)N=NC2=C(C=C(C=C2Br)[N+](=O)[O-])Br CH$IUPAC: InChI=1S/C17H15Br2N5O2/c1-2-23(9-3-8-20)13-6-4-12(5-7-13)21-22-17-15(18)10-14(24(25)26)11-16(17)19/h4-7,10-11H,2-3,9H2,1H3 CH$LINK: CAS 55281-26-0 CH$LINK: INCHIKEY MWMJPPMTXZJLIK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003370; Organic compounds; Organoheterocyclic compounds; Azobenzenes AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027610.txt b/BAFG/MSBNK-BAFG-CSL23111027610.txt index 0290130ef2c..1516a80f37c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027610.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027610.txt @@ -14,6 +14,7 @@ CH$SMILES: CCN(CCC#N)C1=CC=C(C=C1)N=NC2=C(C=C(C=C2Br)[N+](=O)[O-])Br CH$IUPAC: InChI=1S/C17H15Br2N5O2/c1-2-23(9-3-8-20)13-6-4-12(5-7-13)21-22-17-15(18)10-14(24(25)26)11-16(17)19/h4-7,10-11H,2-3,9H2,1H3 CH$LINK: CAS 55281-26-0 CH$LINK: INCHIKEY MWMJPPMTXZJLIK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003370; Organic compounds; Organoheterocyclic compounds; Azobenzenes AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027611.txt b/BAFG/MSBNK-BAFG-CSL23111027611.txt index 67588f0bd49..742d226ec67 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027611.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027611.txt @@ -14,6 +14,7 @@ CH$SMILES: CCN(CCC#N)C1=CC=C(C=C1)N=NC2=C(C=C(C=C2Br)[N+](=O)[O-])Br CH$IUPAC: InChI=1S/C17H15Br2N5O2/c1-2-23(9-3-8-20)13-6-4-12(5-7-13)21-22-17-15(18)10-14(24(25)26)11-16(17)19/h4-7,10-11H,2-3,9H2,1H3 CH$LINK: CAS 55281-26-0 CH$LINK: INCHIKEY MWMJPPMTXZJLIK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003370; Organic compounds; Organoheterocyclic compounds; Azobenzenes AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027612.txt b/BAFG/MSBNK-BAFG-CSL23111027612.txt index 84543fdda90..8f7622a3f21 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027612.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027612.txt @@ -14,6 +14,7 @@ CH$SMILES: CCN(CCC#N)C1=CC=C(C=C1)N=NC2=C(C=C(C=C2Br)[N+](=O)[O-])Br CH$IUPAC: InChI=1S/C17H15Br2N5O2/c1-2-23(9-3-8-20)13-6-4-12(5-7-13)21-22-17-15(18)10-14(24(25)26)11-16(17)19/h4-7,10-11H,2-3,9H2,1H3 CH$LINK: CAS 55281-26-0 CH$LINK: INCHIKEY MWMJPPMTXZJLIK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003370; Organic compounds; Organoheterocyclic compounds; Azobenzenes AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027613.txt b/BAFG/MSBNK-BAFG-CSL23111027613.txt index 97606eae322..58d1736bbf0 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027613.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027613.txt @@ -14,6 +14,7 @@ CH$SMILES: CCN(CCC#N)C1=CC=C(C=C1)N=NC2=C(C=C(C=C2Br)[N+](=O)[O-])Br CH$IUPAC: InChI=1S/C17H15Br2N5O2/c1-2-23(9-3-8-20)13-6-4-12(5-7-13)21-22-17-15(18)10-14(24(25)26)11-16(17)19/h4-7,10-11H,2-3,9H2,1H3 CH$LINK: CAS 55281-26-0 CH$LINK: INCHIKEY MWMJPPMTXZJLIK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003370; Organic compounds; Organoheterocyclic compounds; Azobenzenes AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027614.txt b/BAFG/MSBNK-BAFG-CSL23111027614.txt index 78a36a79c60..fd71391e537 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027614.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027614.txt @@ -14,6 +14,7 @@ CH$SMILES: CCN(CCC#N)C1=CC=C(C=C1)N=NC2=C(C=C(C=C2Br)[N+](=O)[O-])Br CH$IUPAC: InChI=1S/C17H15Br2N5O2/c1-2-23(9-3-8-20)13-6-4-12(5-7-13)21-22-17-15(18)10-14(24(25)26)11-16(17)19/h4-7,10-11H,2-3,9H2,1H3 CH$LINK: CAS 55281-26-0 CH$LINK: INCHIKEY MWMJPPMTXZJLIK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003370; Organic compounds; Organoheterocyclic compounds; Azobenzenes AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027615.txt b/BAFG/MSBNK-BAFG-CSL23111027615.txt index 747f149ed0a..61788535ede 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027615.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027615.txt @@ -14,6 +14,7 @@ CH$SMILES: CCN(CCC#N)C1=CC=C(C=C1)N=NC2=C(C=C(C=C2Br)[N+](=O)[O-])Br CH$IUPAC: InChI=1S/C17H15Br2N5O2/c1-2-23(9-3-8-20)13-6-4-12(5-7-13)21-22-17-15(18)10-14(24(25)26)11-16(17)19/h4-7,10-11H,2-3,9H2,1H3 CH$LINK: CAS 55281-26-0 CH$LINK: INCHIKEY MWMJPPMTXZJLIK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003370; Organic compounds; Organoheterocyclic compounds; Azobenzenes AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027616.txt b/BAFG/MSBNK-BAFG-CSL23111027616.txt index 132290471e1..a17034c4b8a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027616.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027616.txt @@ -14,6 +14,7 @@ CH$SMILES: CCN(CCO)C1=CC=C(C=C1)N=NC2=CC=C(C=C2)[N+](=O)[O-] CH$IUPAC: InChI=1S/C16H18N4O3/c1-2-19(11-12-21)15-7-3-13(4-8-15)17-18-14-5-9-16(10-6-14)20(22)23/h3-10,21H,2,11-12H2,1H3 CH$LINK: CAS 2872-52-8 CH$LINK: INCHIKEY FOQABOMYTOFLPZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003370; Organic compounds; Organoheterocyclic compounds; Azobenzenes AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027617.txt b/BAFG/MSBNK-BAFG-CSL23111027617.txt index 1888578fc7b..329e13117cb 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027617.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027617.txt @@ -14,6 +14,7 @@ CH$SMILES: CCN(CCO)C1=CC=C(C=C1)N=NC2=CC=C(C=C2)[N+](=O)[O-] CH$IUPAC: InChI=1S/C16H18N4O3/c1-2-19(11-12-21)15-7-3-13(4-8-15)17-18-14-5-9-16(10-6-14)20(22)23/h3-10,21H,2,11-12H2,1H3 CH$LINK: CAS 2872-52-8 CH$LINK: INCHIKEY FOQABOMYTOFLPZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003370; Organic compounds; Organoheterocyclic compounds; Azobenzenes AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027618.txt b/BAFG/MSBNK-BAFG-CSL23111027618.txt index 1eb4de5a29c..8afad78b7a3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027618.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027618.txt @@ -14,6 +14,7 @@ CH$SMILES: CCN(CCO)C1=CC=C(C=C1)N=NC2=CC=C(C=C2)[N+](=O)[O-] CH$IUPAC: InChI=1S/C16H18N4O3/c1-2-19(11-12-21)15-7-3-13(4-8-15)17-18-14-5-9-16(10-6-14)20(22)23/h3-10,21H,2,11-12H2,1H3 CH$LINK: CAS 2872-52-8 CH$LINK: INCHIKEY FOQABOMYTOFLPZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003370; Organic compounds; Organoheterocyclic compounds; Azobenzenes AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027619.txt b/BAFG/MSBNK-BAFG-CSL23111027619.txt index b05d95357fc..cc08c695204 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027619.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027619.txt @@ -14,6 +14,7 @@ CH$SMILES: CCN(CCO)C1=CC=C(C=C1)N=NC2=CC=C(C=C2)[N+](=O)[O-] CH$IUPAC: InChI=1S/C16H18N4O3/c1-2-19(11-12-21)15-7-3-13(4-8-15)17-18-14-5-9-16(10-6-14)20(22)23/h3-10,21H,2,11-12H2,1H3 CH$LINK: CAS 2872-52-8 CH$LINK: INCHIKEY FOQABOMYTOFLPZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003370; Organic compounds; Organoheterocyclic compounds; Azobenzenes AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027620.txt b/BAFG/MSBNK-BAFG-CSL23111027620.txt index e52acbff52f..ccdea5fec7f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027620.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027620.txt @@ -14,6 +14,7 @@ CH$SMILES: CCN(CCO)C1=CC=C(C=C1)N=NC2=CC=C(C=C2)[N+](=O)[O-] CH$IUPAC: InChI=1S/C16H18N4O3/c1-2-19(11-12-21)15-7-3-13(4-8-15)17-18-14-5-9-16(10-6-14)20(22)23/h3-10,21H,2,11-12H2,1H3 CH$LINK: CAS 2872-52-8 CH$LINK: INCHIKEY FOQABOMYTOFLPZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003370; Organic compounds; Organoheterocyclic compounds; Azobenzenes AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027621.txt b/BAFG/MSBNK-BAFG-CSL23111027621.txt index 9efb669e3db..73284aa91dc 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027621.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027621.txt @@ -14,6 +14,7 @@ CH$SMILES: CCN(CCO)C1=CC=C(C=C1)N=NC2=CC=C(C=C2)[N+](=O)[O-] CH$IUPAC: InChI=1S/C16H18N4O3/c1-2-19(11-12-21)15-7-3-13(4-8-15)17-18-14-5-9-16(10-6-14)20(22)23/h3-10,21H,2,11-12H2,1H3 CH$LINK: CAS 2872-52-8 CH$LINK: INCHIKEY FOQABOMYTOFLPZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003370; Organic compounds; Organoheterocyclic compounds; Azobenzenes AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027622.txt b/BAFG/MSBNK-BAFG-CSL23111027622.txt index 81e02f16113..65c95a598be 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027622.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027622.txt @@ -14,6 +14,7 @@ CH$SMILES: CCN(CCO)C1=CC=C(C=C1)N=NC2=CC=C(C=C2)[N+](=O)[O-] CH$IUPAC: InChI=1S/C16H18N4O3/c1-2-19(11-12-21)15-7-3-13(4-8-15)17-18-14-5-9-16(10-6-14)20(22)23/h3-10,21H,2,11-12H2,1H3 CH$LINK: CAS 2872-52-8 CH$LINK: INCHIKEY FOQABOMYTOFLPZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003370; Organic compounds; Organoheterocyclic compounds; Azobenzenes AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027623.txt b/BAFG/MSBNK-BAFG-CSL23111027623.txt index 653c0e1449b..2768f05b14a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027623.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027623.txt @@ -14,6 +14,7 @@ CH$SMILES: CCN(CCO)C1=CC=C(C=C1)N=NC2=CC=C(C=C2)[N+](=O)[O-] CH$IUPAC: InChI=1S/C16H18N4O3/c1-2-19(11-12-21)15-7-3-13(4-8-15)17-18-14-5-9-16(10-6-14)20(22)23/h3-10,21H,2,11-12H2,1H3 CH$LINK: CAS 2872-52-8 CH$LINK: INCHIKEY FOQABOMYTOFLPZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003370; Organic compounds; Organoheterocyclic compounds; Azobenzenes AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027624.txt b/BAFG/MSBNK-BAFG-CSL23111027624.txt index 7afc3c5fca9..2b58d68da6d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027624.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027624.txt @@ -14,6 +14,7 @@ CH$SMILES: CCN(CCO)C1=CC=C(C=C1)N=NC2=CC=C(C=C2)[N+](=O)[O-] CH$IUPAC: InChI=1S/C16H18N4O3/c1-2-19(11-12-21)15-7-3-13(4-8-15)17-18-14-5-9-16(10-6-14)20(22)23/h3-10,21H,2,11-12H2,1H3 CH$LINK: CAS 2872-52-8 CH$LINK: INCHIKEY FOQABOMYTOFLPZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003370; Organic compounds; Organoheterocyclic compounds; Azobenzenes AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027625.txt b/BAFG/MSBNK-BAFG-CSL23111027625.txt index 1ebef59fa11..c2cd3ce3166 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027625.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027625.txt @@ -14,6 +14,7 @@ CH$SMILES: CCN(CCC#N)C1=CC=C(C=C1)N=NC2=C(C=C(C=C2Cl)[N+](=O)[O-])Cl CH$IUPAC: InChI=1S/C17H15Cl2N5O2/c1-2-23(9-3-8-20)13-6-4-12(5-7-13)21-22-17-15(18)10-14(24(25)26)11-16(17)19/h4-7,10-11H,2-3,9H2,1H3 CH$LINK: CAS 13301-61-6 CH$LINK: INCHIKEY KHZRTXVUEZJYNE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003370; Organic compounds; Organoheterocyclic compounds; Azobenzenes AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027626.txt b/BAFG/MSBNK-BAFG-CSL23111027626.txt index 7b23f61dd18..28883216a46 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027626.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027626.txt @@ -14,6 +14,7 @@ CH$SMILES: CCN(CCC#N)C1=CC=C(C=C1)N=NC2=C(C=C(C=C2Cl)[N+](=O)[O-])Cl CH$IUPAC: InChI=1S/C17H15Cl2N5O2/c1-2-23(9-3-8-20)13-6-4-12(5-7-13)21-22-17-15(18)10-14(24(25)26)11-16(17)19/h4-7,10-11H,2-3,9H2,1H3 CH$LINK: CAS 13301-61-6 CH$LINK: INCHIKEY KHZRTXVUEZJYNE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003370; Organic compounds; Organoheterocyclic compounds; Azobenzenes AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027627.txt b/BAFG/MSBNK-BAFG-CSL23111027627.txt index 6695573fd77..1e7fea5f345 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027627.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027627.txt @@ -14,6 +14,7 @@ CH$SMILES: CCN(CCC#N)C1=CC=C(C=C1)N=NC2=C(C=C(C=C2Cl)[N+](=O)[O-])Cl CH$IUPAC: InChI=1S/C17H15Cl2N5O2/c1-2-23(9-3-8-20)13-6-4-12(5-7-13)21-22-17-15(18)10-14(24(25)26)11-16(17)19/h4-7,10-11H,2-3,9H2,1H3 CH$LINK: CAS 13301-61-6 CH$LINK: INCHIKEY KHZRTXVUEZJYNE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003370; Organic compounds; Organoheterocyclic compounds; Azobenzenes AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027628.txt b/BAFG/MSBNK-BAFG-CSL23111027628.txt index ff4b1188d55..2524c60d3e4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027628.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027628.txt @@ -14,6 +14,7 @@ CH$SMILES: CCN(CCC#N)C1=CC=C(C=C1)N=NC2=C(C=C(C=C2Cl)[N+](=O)[O-])Cl CH$IUPAC: InChI=1S/C17H15Cl2N5O2/c1-2-23(9-3-8-20)13-6-4-12(5-7-13)21-22-17-15(18)10-14(24(25)26)11-16(17)19/h4-7,10-11H,2-3,9H2,1H3 CH$LINK: CAS 13301-61-6 CH$LINK: INCHIKEY KHZRTXVUEZJYNE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003370; Organic compounds; Organoheterocyclic compounds; Azobenzenes AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027629.txt b/BAFG/MSBNK-BAFG-CSL23111027629.txt index a5a9166ba5d..cefe5c412bf 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027629.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027629.txt @@ -14,6 +14,7 @@ CH$SMILES: CCN(CCC#N)C1=CC=C(C=C1)N=NC2=C(C=C(C=C2Cl)[N+](=O)[O-])Cl CH$IUPAC: InChI=1S/C17H15Cl2N5O2/c1-2-23(9-3-8-20)13-6-4-12(5-7-13)21-22-17-15(18)10-14(24(25)26)11-16(17)19/h4-7,10-11H,2-3,9H2,1H3 CH$LINK: CAS 13301-61-6 CH$LINK: INCHIKEY KHZRTXVUEZJYNE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003370; Organic compounds; Organoheterocyclic compounds; Azobenzenes AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027630.txt b/BAFG/MSBNK-BAFG-CSL23111027630.txt index e0d365c8497..2e478f0f15f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027630.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027630.txt @@ -14,6 +14,7 @@ CH$SMILES: CCN(CCC#N)C1=CC=C(C=C1)N=NC2=C(C=C(C=C2Cl)[N+](=O)[O-])Cl CH$IUPAC: InChI=1S/C17H15Cl2N5O2/c1-2-23(9-3-8-20)13-6-4-12(5-7-13)21-22-17-15(18)10-14(24(25)26)11-16(17)19/h4-7,10-11H,2-3,9H2,1H3 CH$LINK: CAS 13301-61-6 CH$LINK: INCHIKEY KHZRTXVUEZJYNE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003370; Organic compounds; Organoheterocyclic compounds; Azobenzenes AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027631.txt b/BAFG/MSBNK-BAFG-CSL23111027631.txt index 8513c46938c..4d03da667ec 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027631.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027631.txt @@ -14,6 +14,7 @@ CH$SMILES: CCN(CCC#N)C1=CC=C(C=C1)N=NC2=C(C=C(C=C2Cl)[N+](=O)[O-])Cl CH$IUPAC: InChI=1S/C17H15Cl2N5O2/c1-2-23(9-3-8-20)13-6-4-12(5-7-13)21-22-17-15(18)10-14(24(25)26)11-16(17)19/h4-7,10-11H,2-3,9H2,1H3 CH$LINK: CAS 13301-61-6 CH$LINK: INCHIKEY KHZRTXVUEZJYNE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003370; Organic compounds; Organoheterocyclic compounds; Azobenzenes AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027632.txt b/BAFG/MSBNK-BAFG-CSL23111027632.txt index 527d769b4e6..a987ec82cc0 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027632.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027632.txt @@ -14,6 +14,7 @@ CH$SMILES: CCN(CCC#N)C1=CC=C(C=C1)N=NC2=C(C=C(C=C2Cl)[N+](=O)[O-])Cl CH$IUPAC: InChI=1S/C17H15Cl2N5O2/c1-2-23(9-3-8-20)13-6-4-12(5-7-13)21-22-17-15(18)10-14(24(25)26)11-16(17)19/h4-7,10-11H,2-3,9H2,1H3 CH$LINK: CAS 13301-61-6 CH$LINK: INCHIKEY KHZRTXVUEZJYNE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003370; Organic compounds; Organoheterocyclic compounds; Azobenzenes AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027633.txt b/BAFG/MSBNK-BAFG-CSL23111027633.txt index f30c86ec676..e624653652e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027633.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027633.txt @@ -14,6 +14,7 @@ CH$SMILES: CCN(CCC#N)C1=CC=C(C=C1)N=NC2=C(C=C(C=C2Cl)[N+](=O)[O-])Cl CH$IUPAC: InChI=1S/C17H15Cl2N5O2/c1-2-23(9-3-8-20)13-6-4-12(5-7-13)21-22-17-15(18)10-14(24(25)26)11-16(17)19/h4-7,10-11H,2-3,9H2,1H3 CH$LINK: CAS 13301-61-6 CH$LINK: INCHIKEY KHZRTXVUEZJYNE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003370; Organic compounds; Organoheterocyclic compounds; Azobenzenes AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027634.txt b/BAFG/MSBNK-BAFG-CSL23111027634.txt index eb0d116fb78..1f097e0e59a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027634.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027634.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=CC=C1N)NC2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-] CH$IUPAC: InChI=1S/C12H10N4O4/c13-8-1-3-9(4-2-8)14-11-6-5-10(15(17)18)7-12(11)16(19)20/h1-7,14H,13H2 CH$LINK: CAS 6373-73-5 CH$LINK: INCHIKEY JMDHCJDATBJFJS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000284; Organic compounds; Benzenoids; Benzene and substituted derivatives; Aniline and substituted anilines AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027635.txt b/BAFG/MSBNK-BAFG-CSL23111027635.txt index de80ee872ef..8ae2c8a0020 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027635.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027635.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=CC=C1N)NC2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-] CH$IUPAC: InChI=1S/C12H10N4O4/c13-8-1-3-9(4-2-8)14-11-6-5-10(15(17)18)7-12(11)16(19)20/h1-7,14H,13H2 CH$LINK: CAS 6373-73-5 CH$LINK: INCHIKEY JMDHCJDATBJFJS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000284; Organic compounds; Benzenoids; Benzene and substituted derivatives; Aniline and substituted anilines AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027636.txt b/BAFG/MSBNK-BAFG-CSL23111027636.txt index 187751035b9..3821eb88656 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027636.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027636.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=CC=C1N)NC2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-] CH$IUPAC: InChI=1S/C12H10N4O4/c13-8-1-3-9(4-2-8)14-11-6-5-10(15(17)18)7-12(11)16(19)20/h1-7,14H,13H2 CH$LINK: CAS 6373-73-5 CH$LINK: INCHIKEY JMDHCJDATBJFJS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000284; Organic compounds; Benzenoids; Benzene and substituted derivatives; Aniline and substituted anilines AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027637.txt b/BAFG/MSBNK-BAFG-CSL23111027637.txt index 4e62098f842..ea5a9abc321 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027637.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027637.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=CC=C1N)NC2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-] CH$IUPAC: InChI=1S/C12H10N4O4/c13-8-1-3-9(4-2-8)14-11-6-5-10(15(17)18)7-12(11)16(19)20/h1-7,14H,13H2 CH$LINK: CAS 6373-73-5 CH$LINK: INCHIKEY JMDHCJDATBJFJS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000284; Organic compounds; Benzenoids; Benzene and substituted derivatives; Aniline and substituted anilines AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027638.txt b/BAFG/MSBNK-BAFG-CSL23111027638.txt index 7cb6aefe8e1..11931530c03 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027638.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027638.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=CC=C1N)NC2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-] CH$IUPAC: InChI=1S/C12H10N4O4/c13-8-1-3-9(4-2-8)14-11-6-5-10(15(17)18)7-12(11)16(19)20/h1-7,14H,13H2 CH$LINK: CAS 6373-73-5 CH$LINK: INCHIKEY JMDHCJDATBJFJS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000284; Organic compounds; Benzenoids; Benzene and substituted derivatives; Aniline and substituted anilines AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027639.txt b/BAFG/MSBNK-BAFG-CSL23111027639.txt index 3fd2e112280..c59beb82a98 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027639.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027639.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=CC=C1N)NC2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-] CH$IUPAC: InChI=1S/C12H10N4O4/c13-8-1-3-9(4-2-8)14-11-6-5-10(15(17)18)7-12(11)16(19)20/h1-7,14H,13H2 CH$LINK: CAS 6373-73-5 CH$LINK: INCHIKEY JMDHCJDATBJFJS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000284; Organic compounds; Benzenoids; Benzene and substituted derivatives; Aniline and substituted anilines AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027640.txt b/BAFG/MSBNK-BAFG-CSL23111027640.txt index 9347ed2d541..c5934bfe461 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027640.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027640.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=CC=C1N)NC2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-] CH$IUPAC: InChI=1S/C12H10N4O4/c13-8-1-3-9(4-2-8)14-11-6-5-10(15(17)18)7-12(11)16(19)20/h1-7,14H,13H2 CH$LINK: CAS 6373-73-5 CH$LINK: INCHIKEY JMDHCJDATBJFJS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000284; Organic compounds; Benzenoids; Benzene and substituted derivatives; Aniline and substituted anilines AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027641.txt b/BAFG/MSBNK-BAFG-CSL23111027641.txt index 61a52a3b943..bbe135e3081 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027641.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027641.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=CC=C1N)NC2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-] CH$IUPAC: InChI=1S/C12H10N4O4/c13-8-1-3-9(4-2-8)14-11-6-5-10(15(17)18)7-12(11)16(19)20/h1-7,14H,13H2 CH$LINK: CAS 6373-73-5 CH$LINK: INCHIKEY JMDHCJDATBJFJS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000284; Organic compounds; Benzenoids; Benzene and substituted derivatives; Aniline and substituted anilines AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027642.txt b/BAFG/MSBNK-BAFG-CSL23111027642.txt index b06ecbdba36..e7a812e7626 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027642.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027642.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=CC=C1N)NC2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-] CH$IUPAC: InChI=1S/C12H10N4O4/c13-8-1-3-9(4-2-8)14-11-6-5-10(15(17)18)7-12(11)16(19)20/h1-7,14H,13H2 CH$LINK: CAS 6373-73-5 CH$LINK: INCHIKEY JMDHCJDATBJFJS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000284; Organic compounds; Benzenoids; Benzene and substituted derivatives; Aniline and substituted anilines AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027643.txt b/BAFG/MSBNK-BAFG-CSL23111027643.txt index fa8a5284378..789cc4b8f66 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027643.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027643.txt @@ -14,6 +14,7 @@ CH$SMILES: CCN(CCOC(C)OCC(C)C)C1=CC=C(C=C1)N=NC2=CC=CC=C2 CH$IUPAC: InChI=1S/C22H31N3O2/c1-5-25(15-16-26-19(4)27-17-18(2)3)22-13-11-21(12-14-22)24-23-20-9-7-6-8-10-20/h6-14,18-19H,5,15-17H2,1-4H3 CH$LINK: CAS 34432-92-3 CH$LINK: INCHIKEY BATVZJPOLFSGTD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003370; Organic compounds; Organoheterocyclic compounds; Azobenzenes AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027644.txt b/BAFG/MSBNK-BAFG-CSL23111027644.txt index 1559cc131ca..a9f0f5ea60c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027644.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027644.txt @@ -14,6 +14,7 @@ CH$SMILES: CCN(CCOC(C)OCC(C)C)C1=CC=C(C=C1)N=NC2=CC=CC=C2 CH$IUPAC: InChI=1S/C22H31N3O2/c1-5-25(15-16-26-19(4)27-17-18(2)3)22-13-11-21(12-14-22)24-23-20-9-7-6-8-10-20/h6-14,18-19H,5,15-17H2,1-4H3 CH$LINK: CAS 34432-92-3 CH$LINK: INCHIKEY BATVZJPOLFSGTD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003370; Organic compounds; Organoheterocyclic compounds; Azobenzenes AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027645.txt b/BAFG/MSBNK-BAFG-CSL23111027645.txt index 2cee73fa84c..6f681766407 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027645.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027645.txt @@ -14,6 +14,7 @@ CH$SMILES: CCN(CCOC(C)OCC(C)C)C1=CC=C(C=C1)N=NC2=CC=CC=C2 CH$IUPAC: InChI=1S/C22H31N3O2/c1-5-25(15-16-26-19(4)27-17-18(2)3)22-13-11-21(12-14-22)24-23-20-9-7-6-8-10-20/h6-14,18-19H,5,15-17H2,1-4H3 CH$LINK: CAS 34432-92-3 CH$LINK: INCHIKEY BATVZJPOLFSGTD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003370; Organic compounds; Organoheterocyclic compounds; Azobenzenes AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027646.txt b/BAFG/MSBNK-BAFG-CSL23111027646.txt index 2e6a85068ae..8079cbcd679 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027646.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027646.txt @@ -14,6 +14,7 @@ CH$SMILES: CCN(CCOC(C)OCC(C)C)C1=CC=C(C=C1)N=NC2=CC=CC=C2 CH$IUPAC: InChI=1S/C22H31N3O2/c1-5-25(15-16-26-19(4)27-17-18(2)3)22-13-11-21(12-14-22)24-23-20-9-7-6-8-10-20/h6-14,18-19H,5,15-17H2,1-4H3 CH$LINK: CAS 34432-92-3 CH$LINK: INCHIKEY BATVZJPOLFSGTD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003370; Organic compounds; Organoheterocyclic compounds; Azobenzenes AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027647.txt b/BAFG/MSBNK-BAFG-CSL23111027647.txt index 8d2c759a8ea..9104a0987fe 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027647.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027647.txt @@ -14,6 +14,7 @@ CH$SMILES: CCN(CCOC(C)OCC(C)C)C1=CC=C(C=C1)N=NC2=CC=CC=C2 CH$IUPAC: InChI=1S/C22H31N3O2/c1-5-25(15-16-26-19(4)27-17-18(2)3)22-13-11-21(12-14-22)24-23-20-9-7-6-8-10-20/h6-14,18-19H,5,15-17H2,1-4H3 CH$LINK: CAS 34432-92-3 CH$LINK: INCHIKEY BATVZJPOLFSGTD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003370; Organic compounds; Organoheterocyclic compounds; Azobenzenes AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027648.txt b/BAFG/MSBNK-BAFG-CSL23111027648.txt index 3867ae59e3c..bd0efb390bb 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027648.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027648.txt @@ -14,6 +14,7 @@ CH$SMILES: CCN(CCOC(C)OCC(C)C)C1=CC=C(C=C1)N=NC2=CC=CC=C2 CH$IUPAC: InChI=1S/C22H31N3O2/c1-5-25(15-16-26-19(4)27-17-18(2)3)22-13-11-21(12-14-22)24-23-20-9-7-6-8-10-20/h6-14,18-19H,5,15-17H2,1-4H3 CH$LINK: CAS 34432-92-3 CH$LINK: INCHIKEY BATVZJPOLFSGTD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003370; Organic compounds; Organoheterocyclic compounds; Azobenzenes AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027649.txt b/BAFG/MSBNK-BAFG-CSL23111027649.txt index 73937d9a9f2..399eb97c57a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027649.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027649.txt @@ -14,6 +14,7 @@ CH$SMILES: CCN(CCOC(C)OCC(C)C)C1=CC=C(C=C1)N=NC2=CC=CC=C2 CH$IUPAC: InChI=1S/C22H31N3O2/c1-5-25(15-16-26-19(4)27-17-18(2)3)22-13-11-21(12-14-22)24-23-20-9-7-6-8-10-20/h6-14,18-19H,5,15-17H2,1-4H3 CH$LINK: CAS 34432-92-3 CH$LINK: INCHIKEY BATVZJPOLFSGTD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003370; Organic compounds; Organoheterocyclic compounds; Azobenzenes AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027650.txt b/BAFG/MSBNK-BAFG-CSL23111027650.txt index ac4d68ed6b6..7f8101f793f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027650.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027650.txt @@ -14,6 +14,7 @@ CH$SMILES: CCN(CCOC(C)OCC(C)C)C1=CC=C(C=C1)N=NC2=CC=CC=C2 CH$IUPAC: InChI=1S/C22H31N3O2/c1-5-25(15-16-26-19(4)27-17-18(2)3)22-13-11-21(12-14-22)24-23-20-9-7-6-8-10-20/h6-14,18-19H,5,15-17H2,1-4H3 CH$LINK: CAS 34432-92-3 CH$LINK: INCHIKEY BATVZJPOLFSGTD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003370; Organic compounds; Organoheterocyclic compounds; Azobenzenes AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027651.txt b/BAFG/MSBNK-BAFG-CSL23111027651.txt index e5723273740..c734f34acaf 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027651.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027651.txt @@ -14,6 +14,7 @@ CH$SMILES: CCN(CCOC(C)OCC(C)C)C1=CC=C(C=C1)N=NC2=CC=CC=C2 CH$IUPAC: InChI=1S/C22H31N3O2/c1-5-25(15-16-26-19(4)27-17-18(2)3)22-13-11-21(12-14-22)24-23-20-9-7-6-8-10-20/h6-14,18-19H,5,15-17H2,1-4H3 CH$LINK: CAS 34432-92-3 CH$LINK: INCHIKEY BATVZJPOLFSGTD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003370; Organic compounds; Organoheterocyclic compounds; Azobenzenes AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027652.txt b/BAFG/MSBNK-BAFG-CSL23111027652.txt index 118021aac9f..daf08ee84ec 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027652.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027652.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)(C)OC(=O)NC(CC(=O)OCC1=CC=CC=C1)C(=O)O CH$IUPAC: InChI=1S/C16H21NO6/c1-16(2,3)23-15(21)17-12(14(19)20)9-13(18)22-10-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,17,21)(H,19,20) CH$LINK: CAS 7536-58-5 CH$LINK: INCHIKEY SOHLZANWVLCPHK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027653.txt b/BAFG/MSBNK-BAFG-CSL23111027653.txt index df1aa2b8312..b830ada8260 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027653.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027653.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)(C)OC(=O)NC(CC(=O)OCC1=CC=CC=C1)C(=O)O CH$IUPAC: InChI=1S/C16H21NO6/c1-16(2,3)23-15(21)17-12(14(19)20)9-13(18)22-10-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,17,21)(H,19,20) CH$LINK: CAS 7536-58-5 CH$LINK: INCHIKEY SOHLZANWVLCPHK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027654.txt b/BAFG/MSBNK-BAFG-CSL23111027654.txt index ace4889a52d..0cf6fa7e746 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027654.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027654.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)(C)OC(=O)NC(CC(=O)OCC1=CC=CC=C1)C(=O)O CH$IUPAC: InChI=1S/C16H21NO6/c1-16(2,3)23-15(21)17-12(14(19)20)9-13(18)22-10-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,17,21)(H,19,20) CH$LINK: CAS 7536-58-5 CH$LINK: INCHIKEY SOHLZANWVLCPHK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027655.txt b/BAFG/MSBNK-BAFG-CSL23111027655.txt index 231263d35d1..d3d6920ed12 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027655.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027655.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)(C)OC(=O)NC(CC(=O)OCC1=CC=CC=C1)C(=O)O CH$IUPAC: InChI=1S/C16H21NO6/c1-16(2,3)23-15(21)17-12(14(19)20)9-13(18)22-10-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,17,21)(H,19,20) CH$LINK: CAS 7536-58-5 CH$LINK: INCHIKEY SOHLZANWVLCPHK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027656.txt b/BAFG/MSBNK-BAFG-CSL23111027656.txt index ea8a5870231..2f246c7caf3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027656.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027656.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)(C)OC(=O)NC(CC(=O)OCC1=CC=CC=C1)C(=O)O CH$IUPAC: InChI=1S/C16H21NO6/c1-16(2,3)23-15(21)17-12(14(19)20)9-13(18)22-10-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,17,21)(H,19,20) CH$LINK: CAS 7536-58-5 CH$LINK: INCHIKEY SOHLZANWVLCPHK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027657.txt b/BAFG/MSBNK-BAFG-CSL23111027657.txt index 27095d58ac0..740ef73d833 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027657.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027657.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)(C)OC(=O)NC(CC(=O)OCC1=CC=CC=C1)C(=O)O CH$IUPAC: InChI=1S/C16H21NO6/c1-16(2,3)23-15(21)17-12(14(19)20)9-13(18)22-10-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,17,21)(H,19,20) CH$LINK: CAS 7536-58-5 CH$LINK: INCHIKEY SOHLZANWVLCPHK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027658.txt b/BAFG/MSBNK-BAFG-CSL23111027658.txt index dfbe402b11c..715aa350494 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027658.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027658.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)(C)OC(=O)NC(CC(=O)OCC1=CC=CC=C1)C(=O)O CH$IUPAC: InChI=1S/C16H21NO6/c1-16(2,3)23-15(21)17-12(14(19)20)9-13(18)22-10-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,17,21)(H,19,20) CH$LINK: CAS 7536-58-5 CH$LINK: INCHIKEY SOHLZANWVLCPHK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027659.txt b/BAFG/MSBNK-BAFG-CSL23111027659.txt index 6ff551be7df..7b8942387bf 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027659.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027659.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)(C)OC(=O)NC(CC(=O)OCC1=CC=CC=C1)C(=O)O CH$IUPAC: InChI=1S/C16H21NO6/c1-16(2,3)23-15(21)17-12(14(19)20)9-13(18)22-10-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,17,21)(H,19,20) CH$LINK: CAS 7536-58-5 CH$LINK: INCHIKEY SOHLZANWVLCPHK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027660.txt b/BAFG/MSBNK-BAFG-CSL23111027660.txt index f9288abb141..da567437ef6 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027660.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027660.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)(C)OC(=O)NC(CC(=O)OCC1=CC=CC=C1)C(=O)O CH$IUPAC: InChI=1S/C16H21NO6/c1-16(2,3)23-15(21)17-12(14(19)20)9-13(18)22-10-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,17,21)(H,19,20) CH$LINK: CAS 7536-58-5 CH$LINK: INCHIKEY SOHLZANWVLCPHK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027661.txt b/BAFG/MSBNK-BAFG-CSL23111027661.txt index 709ec8085bc..89a564893c4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027661.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027661.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)(C)OC(=O)NC(CC(=O)OCC1=CC=CC=C1)C(=O)O CH$IUPAC: InChI=1S/C16H21NO6/c1-16(2,3)23-15(21)17-12(14(19)20)9-13(18)22-10-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,17,21)(H,19,20) CH$LINK: CAS 7536-58-5 CH$LINK: INCHIKEY SOHLZANWVLCPHK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027662.txt b/BAFG/MSBNK-BAFG-CSL23111027662.txt index 7a718d9ce26..5be6fc53a2e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027662.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027662.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)(C)OC(=O)NC(CC(=O)OCC1=CC=CC=C1)C(=O)O CH$IUPAC: InChI=1S/C16H21NO6/c1-16(2,3)23-15(21)17-12(14(19)20)9-13(18)22-10-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,17,21)(H,19,20) CH$LINK: CAS 7536-58-5 CH$LINK: INCHIKEY SOHLZANWVLCPHK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027663.txt b/BAFG/MSBNK-BAFG-CSL23111027663.txt index 7108cbea5b6..144289fb218 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027663.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027663.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)(C)OC(=O)NC(CC(=O)OCC1=CC=CC=C1)C(=O)O CH$IUPAC: InChI=1S/C16H21NO6/c1-16(2,3)23-15(21)17-12(14(19)20)9-13(18)22-10-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,17,21)(H,19,20) CH$LINK: CAS 7536-58-5 CH$LINK: INCHIKEY SOHLZANWVLCPHK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027664.txt b/BAFG/MSBNK-BAFG-CSL23111027664.txt index 1f51eb7d842..c6505e7adfd 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027664.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027664.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)(C)OC(=O)NC(CC(=O)OCC1=CC=CC=C1)C(=O)O CH$IUPAC: InChI=1S/C16H21NO6/c1-16(2,3)23-15(21)17-12(14(19)20)9-13(18)22-10-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,17,21)(H,19,20) CH$LINK: CAS 7536-58-5 CH$LINK: INCHIKEY SOHLZANWVLCPHK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027665.txt b/BAFG/MSBNK-BAFG-CSL23111027665.txt index 99d6ab5867f..d033724d29c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027665.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027665.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)(C)OC(=O)NC(CC(=O)OCC1=CC=CC=C1)C(=O)O CH$IUPAC: InChI=1S/C16H21NO6/c1-16(2,3)23-15(21)17-12(14(19)20)9-13(18)22-10-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,17,21)(H,19,20) CH$LINK: CAS 7536-58-5 CH$LINK: INCHIKEY SOHLZANWVLCPHK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027666.txt b/BAFG/MSBNK-BAFG-CSL23111027666.txt index 2a5c3e0300c..f78d481a0b5 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027666.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027666.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)(C)OC(=O)NC(CC(=O)OCC1=CC=CC=C1)C(=O)O CH$IUPAC: InChI=1S/C16H21NO6/c1-16(2,3)23-15(21)17-12(14(19)20)9-13(18)22-10-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,17,21)(H,19,20) CH$LINK: CAS 7536-58-5 CH$LINK: INCHIKEY SOHLZANWVLCPHK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027667.txt b/BAFG/MSBNK-BAFG-CSL23111027667.txt index ccf4bdcb592..a276157da40 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027667.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027667.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)(C)OC(=O)NC(CC(=O)OCC1=CC=CC=C1)C(=O)O CH$IUPAC: InChI=1S/C16H21NO6/c1-16(2,3)23-15(21)17-12(14(19)20)9-13(18)22-10-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,17,21)(H,19,20) CH$LINK: CAS 7536-58-5 CH$LINK: INCHIKEY SOHLZANWVLCPHK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027668.txt b/BAFG/MSBNK-BAFG-CSL23111027668.txt index b6e27570c9f..6f37ca7368c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027668.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027668.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(CC(CC1=CC=C(C=C1)C2=CC=CC=C2)NC(=O)OC(C)(C)C)C(=O)O CH$IUPAC: InChI=1S/C23H29NO4/c1-16(21(25)26)14-20(24-22(27)28-23(2,3)4)15-17-10-12-19(13-11-17)18-8-6-5-7-9-18/h5-13,16,20H,14-15H2,1-4H3,(H,24,27)(H,25,26) CH$LINK: CAS 1012341-50-2 CH$LINK: INCHIKEY YNELJETWNMPEEH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027669.txt b/BAFG/MSBNK-BAFG-CSL23111027669.txt index 215fb56df6a..6006390839d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027669.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027669.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(CC(CC1=CC=C(C=C1)C2=CC=CC=C2)NC(=O)OC(C)(C)C)C(=O)O CH$IUPAC: InChI=1S/C23H29NO4/c1-16(21(25)26)14-20(24-22(27)28-23(2,3)4)15-17-10-12-19(13-11-17)18-8-6-5-7-9-18/h5-13,16,20H,14-15H2,1-4H3,(H,24,27)(H,25,26) CH$LINK: CAS 1012341-50-2 CH$LINK: INCHIKEY YNELJETWNMPEEH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027670.txt b/BAFG/MSBNK-BAFG-CSL23111027670.txt index 4435e34a748..f0cc29275b3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027670.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027670.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(CC(CC1=CC=C(C=C1)C2=CC=CC=C2)NC(=O)OC(C)(C)C)C(=O)O CH$IUPAC: InChI=1S/C23H29NO4/c1-16(21(25)26)14-20(24-22(27)28-23(2,3)4)15-17-10-12-19(13-11-17)18-8-6-5-7-9-18/h5-13,16,20H,14-15H2,1-4H3,(H,24,27)(H,25,26) CH$LINK: CAS 1012341-50-2 CH$LINK: INCHIKEY YNELJETWNMPEEH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027671.txt b/BAFG/MSBNK-BAFG-CSL23111027671.txt index 362e76fe08b..5529b0adf7a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027671.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027671.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(CC(CC1=CC=C(C=C1)C2=CC=CC=C2)NC(=O)OC(C)(C)C)C(=O)O CH$IUPAC: InChI=1S/C23H29NO4/c1-16(21(25)26)14-20(24-22(27)28-23(2,3)4)15-17-10-12-19(13-11-17)18-8-6-5-7-9-18/h5-13,16,20H,14-15H2,1-4H3,(H,24,27)(H,25,26) CH$LINK: CAS 1012341-50-2 CH$LINK: INCHIKEY YNELJETWNMPEEH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027672.txt b/BAFG/MSBNK-BAFG-CSL23111027672.txt index 7d6095a515b..bb1d839f9c2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027672.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027672.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(CC(CC1=CC=C(C=C1)C2=CC=CC=C2)NC(=O)OC(C)(C)C)C(=O)O CH$IUPAC: InChI=1S/C23H29NO4/c1-16(21(25)26)14-20(24-22(27)28-23(2,3)4)15-17-10-12-19(13-11-17)18-8-6-5-7-9-18/h5-13,16,20H,14-15H2,1-4H3,(H,24,27)(H,25,26) CH$LINK: CAS 1012341-50-2 CH$LINK: INCHIKEY YNELJETWNMPEEH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027673.txt b/BAFG/MSBNK-BAFG-CSL23111027673.txt index 7d419c45dc2..ae70cf7de27 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027673.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027673.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(CC(CC1=CC=C(C=C1)C2=CC=CC=C2)NC(=O)OC(C)(C)C)C(=O)O CH$IUPAC: InChI=1S/C23H29NO4/c1-16(21(25)26)14-20(24-22(27)28-23(2,3)4)15-17-10-12-19(13-11-17)18-8-6-5-7-9-18/h5-13,16,20H,14-15H2,1-4H3,(H,24,27)(H,25,26) CH$LINK: CAS 1012341-50-2 CH$LINK: INCHIKEY YNELJETWNMPEEH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027674.txt b/BAFG/MSBNK-BAFG-CSL23111027674.txt index 26cc288d045..b9d07d02919 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027674.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027674.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(CC(CC1=CC=C(C=C1)C2=CC=CC=C2)NC(=O)OC(C)(C)C)C(=O)O CH$IUPAC: InChI=1S/C23H29NO4/c1-16(21(25)26)14-20(24-22(27)28-23(2,3)4)15-17-10-12-19(13-11-17)18-8-6-5-7-9-18/h5-13,16,20H,14-15H2,1-4H3,(H,24,27)(H,25,26) CH$LINK: CAS 1012341-50-2 CH$LINK: INCHIKEY YNELJETWNMPEEH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027675.txt b/BAFG/MSBNK-BAFG-CSL23111027675.txt index 3acfbb50c23..de12f51524b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027675.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027675.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(CC(CC1=CC=C(C=C1)C2=CC=CC=C2)NC(=O)OC(C)(C)C)C(=O)O CH$IUPAC: InChI=1S/C23H29NO4/c1-16(21(25)26)14-20(24-22(27)28-23(2,3)4)15-17-10-12-19(13-11-17)18-8-6-5-7-9-18/h5-13,16,20H,14-15H2,1-4H3,(H,24,27)(H,25,26) CH$LINK: CAS 1012341-50-2 CH$LINK: INCHIKEY YNELJETWNMPEEH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027676.txt b/BAFG/MSBNK-BAFG-CSL23111027676.txt index b9256c796e7..c1591a8d743 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027676.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027676.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(CC(CC1=CC=C(C=C1)C2=CC=CC=C2)NC(=O)OC(C)(C)C)C(=O)O CH$IUPAC: InChI=1S/C23H29NO4/c1-16(21(25)26)14-20(24-22(27)28-23(2,3)4)15-17-10-12-19(13-11-17)18-8-6-5-7-9-18/h5-13,16,20H,14-15H2,1-4H3,(H,24,27)(H,25,26) CH$LINK: CAS 1012341-50-2 CH$LINK: INCHIKEY YNELJETWNMPEEH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027677.txt b/BAFG/MSBNK-BAFG-CSL23111027677.txt index 29c0a34348c..846ab20b86b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027677.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027677.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(CC(CC1=CC=C(C=C1)C2=CC=CC=C2)NC(=O)OC(C)(C)C)C(=O)O CH$IUPAC: InChI=1S/C23H29NO4/c1-16(21(25)26)14-20(24-22(27)28-23(2,3)4)15-17-10-12-19(13-11-17)18-8-6-5-7-9-18/h5-13,16,20H,14-15H2,1-4H3,(H,24,27)(H,25,26) CH$LINK: CAS 1012341-50-2 CH$LINK: INCHIKEY YNELJETWNMPEEH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027678.txt b/BAFG/MSBNK-BAFG-CSL23111027678.txt index 8fb0a071fc3..be1dac06599 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027678.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027678.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(CC(CC1=CC=C(C=C1)C2=CC=CC=C2)NC(=O)OC(C)(C)C)C(=O)O CH$IUPAC: InChI=1S/C23H29NO4/c1-16(21(25)26)14-20(24-22(27)28-23(2,3)4)15-17-10-12-19(13-11-17)18-8-6-5-7-9-18/h5-13,16,20H,14-15H2,1-4H3,(H,24,27)(H,25,26) CH$LINK: CAS 1012341-50-2 CH$LINK: INCHIKEY YNELJETWNMPEEH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027679.txt b/BAFG/MSBNK-BAFG-CSL23111027679.txt index c50aa5c344e..c45f0935f60 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027679.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027679.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(CC(CC1=CC=C(C=C1)C2=CC=CC=C2)NC(=O)OC(C)(C)C)C(=O)O CH$IUPAC: InChI=1S/C23H29NO4/c1-16(21(25)26)14-20(24-22(27)28-23(2,3)4)15-17-10-12-19(13-11-17)18-8-6-5-7-9-18/h5-13,16,20H,14-15H2,1-4H3,(H,24,27)(H,25,26) CH$LINK: CAS 1012341-50-2 CH$LINK: INCHIKEY YNELJETWNMPEEH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027680.txt b/BAFG/MSBNK-BAFG-CSL23111027680.txt index 1c44640d960..65cdac75f28 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027680.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027680.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(CC(CC1=CC=C(C=C1)C2=CC=CC=C2)NC(=O)OC(C)(C)C)C(=O)O CH$IUPAC: InChI=1S/C23H29NO4/c1-16(21(25)26)14-20(24-22(27)28-23(2,3)4)15-17-10-12-19(13-11-17)18-8-6-5-7-9-18/h5-13,16,20H,14-15H2,1-4H3,(H,24,27)(H,25,26) CH$LINK: CAS 1012341-50-2 CH$LINK: INCHIKEY YNELJETWNMPEEH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027681.txt b/BAFG/MSBNK-BAFG-CSL23111027681.txt index c89ce216958..ab13d9f1ab2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027681.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027681.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(CC(CC1=CC=C(C=C1)C2=CC=CC=C2)NC(=O)OC(C)(C)C)C(=O)O CH$IUPAC: InChI=1S/C23H29NO4/c1-16(21(25)26)14-20(24-22(27)28-23(2,3)4)15-17-10-12-19(13-11-17)18-8-6-5-7-9-18/h5-13,16,20H,14-15H2,1-4H3,(H,24,27)(H,25,26) CH$LINK: CAS 1012341-50-2 CH$LINK: INCHIKEY YNELJETWNMPEEH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027682.txt b/BAFG/MSBNK-BAFG-CSL23111027682.txt index 78c17bf209e..b23428b9d21 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027682.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027682.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(CC(CC1=CC=C(C=C1)C2=CC=CC=C2)NC(=O)OC(C)(C)C)C(=O)O CH$IUPAC: InChI=1S/C23H29NO4/c1-16(21(25)26)14-20(24-22(27)28-23(2,3)4)15-17-10-12-19(13-11-17)18-8-6-5-7-9-18/h5-13,16,20H,14-15H2,1-4H3,(H,24,27)(H,25,26) CH$LINK: CAS 1012341-50-2 CH$LINK: INCHIKEY YNELJETWNMPEEH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027683.txt b/BAFG/MSBNK-BAFG-CSL23111027683.txt index bdafb4137f7..8fd4dd61c03 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027683.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027683.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(CC(CC1=CC=C(C=C1)C2=CC=CC=C2)NC(=O)OC(C)(C)C)C(=O)O CH$IUPAC: InChI=1S/C23H29NO4/c1-16(21(25)26)14-20(24-22(27)28-23(2,3)4)15-17-10-12-19(13-11-17)18-8-6-5-7-9-18/h5-13,16,20H,14-15H2,1-4H3,(H,24,27)(H,25,26) CH$LINK: CAS 1012341-50-2 CH$LINK: INCHIKEY YNELJETWNMPEEH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027684.txt b/BAFG/MSBNK-BAFG-CSL23111027684.txt index 9ea2b707761..9d523eaa1ff 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027684.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027684.txt @@ -14,6 +14,7 @@ CH$SMILES: C1CCC(CC1)N(CCO)CCO CH$IUPAC: InChI=1S/C10H21NO2/c12-8-6-11(7-9-13)10-4-2-1-3-5-10/h10,12-13H,1-9H2 CH$LINK: CAS 4500-29-2 CH$LINK: INCHIKEY HHPDFYDITNAMAM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002674; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Cyclohexylamines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027685.txt b/BAFG/MSBNK-BAFG-CSL23111027685.txt index 8c024b98551..9882518745e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027685.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027685.txt @@ -14,6 +14,7 @@ CH$SMILES: C1CCC(CC1)N(CCO)CCO CH$IUPAC: InChI=1S/C10H21NO2/c12-8-6-11(7-9-13)10-4-2-1-3-5-10/h10,12-13H,1-9H2 CH$LINK: CAS 4500-29-2 CH$LINK: INCHIKEY HHPDFYDITNAMAM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002674; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Cyclohexylamines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027686.txt b/BAFG/MSBNK-BAFG-CSL23111027686.txt index 4a255dd8883..4bdaa7c5db9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027686.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027686.txt @@ -14,6 +14,7 @@ CH$SMILES: C1CCC(CC1)N(CCO)CCO CH$IUPAC: InChI=1S/C10H21NO2/c12-8-6-11(7-9-13)10-4-2-1-3-5-10/h10,12-13H,1-9H2 CH$LINK: CAS 4500-29-2 CH$LINK: INCHIKEY HHPDFYDITNAMAM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002674; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Cyclohexylamines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027687.txt b/BAFG/MSBNK-BAFG-CSL23111027687.txt index 0c41b8cc7c7..bf07bdacebd 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027687.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027687.txt @@ -14,6 +14,7 @@ CH$SMILES: C1CCC(CC1)N(CCO)CCO CH$IUPAC: InChI=1S/C10H21NO2/c12-8-6-11(7-9-13)10-4-2-1-3-5-10/h10,12-13H,1-9H2 CH$LINK: CAS 4500-29-2 CH$LINK: INCHIKEY HHPDFYDITNAMAM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002674; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Cyclohexylamines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027688.txt b/BAFG/MSBNK-BAFG-CSL23111027688.txt index ba7b92a6539..22161bc46c2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027688.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027688.txt @@ -14,6 +14,7 @@ CH$SMILES: C1CCC(CC1)N(CCO)CCO CH$IUPAC: InChI=1S/C10H21NO2/c12-8-6-11(7-9-13)10-4-2-1-3-5-10/h10,12-13H,1-9H2 CH$LINK: CAS 4500-29-2 CH$LINK: INCHIKEY HHPDFYDITNAMAM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002674; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Cyclohexylamines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027689.txt b/BAFG/MSBNK-BAFG-CSL23111027689.txt index 71195e3143b..0f7a8d95840 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027689.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027689.txt @@ -14,6 +14,7 @@ CH$SMILES: C1CCC(CC1)N(CCO)CCO CH$IUPAC: InChI=1S/C10H21NO2/c12-8-6-11(7-9-13)10-4-2-1-3-5-10/h10,12-13H,1-9H2 CH$LINK: CAS 4500-29-2 CH$LINK: INCHIKEY HHPDFYDITNAMAM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002674; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Cyclohexylamines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027690.txt b/BAFG/MSBNK-BAFG-CSL23111027690.txt index f304678ed4f..8e878f4ce1b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027690.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027690.txt @@ -14,6 +14,7 @@ CH$SMILES: C1CCC(CC1)N(CCO)CCO CH$IUPAC: InChI=1S/C10H21NO2/c12-8-6-11(7-9-13)10-4-2-1-3-5-10/h10,12-13H,1-9H2 CH$LINK: CAS 4500-29-2 CH$LINK: INCHIKEY HHPDFYDITNAMAM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002674; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Cyclohexylamines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027691.txt b/BAFG/MSBNK-BAFG-CSL23111027691.txt index 64c0f85b20d..5f44bba4a3c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027691.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027691.txt @@ -14,6 +14,7 @@ CH$SMILES: C1CCC(CC1)N(CCO)CCO CH$IUPAC: InChI=1S/C10H21NO2/c12-8-6-11(7-9-13)10-4-2-1-3-5-10/h10,12-13H,1-9H2 CH$LINK: CAS 4500-29-2 CH$LINK: INCHIKEY HHPDFYDITNAMAM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002674; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Cyclohexylamines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027692.txt b/BAFG/MSBNK-BAFG-CSL23111027692.txt index dcf7635d878..2c5eccddbcb 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027692.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027692.txt @@ -14,6 +14,7 @@ CH$SMILES: C1CCC(CC1)N(CCO)CCO CH$IUPAC: InChI=1S/C10H21NO2/c12-8-6-11(7-9-13)10-4-2-1-3-5-10/h10,12-13H,1-9H2 CH$LINK: CAS 4500-29-2 CH$LINK: INCHIKEY HHPDFYDITNAMAM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002674; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Cyclohexylamines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027693.txt b/BAFG/MSBNK-BAFG-CSL23111027693.txt index 427c9d49710..007bd939ddc 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027693.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027693.txt @@ -14,6 +14,7 @@ CH$SMILES: C1CCC(CC1)N(CCO)CCO CH$IUPAC: InChI=1S/C10H21NO2/c12-8-6-11(7-9-13)10-4-2-1-3-5-10/h10,12-13H,1-9H2 CH$LINK: CAS 4500-29-2 CH$LINK: INCHIKEY HHPDFYDITNAMAM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002674; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Cyclohexylamines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027694.txt b/BAFG/MSBNK-BAFG-CSL23111027694.txt index 0168f053084..3adfb62c5ac 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027694.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027694.txt @@ -14,6 +14,7 @@ CH$SMILES: C1CCC(CC1)N(CCO)CCO CH$IUPAC: InChI=1S/C10H21NO2/c12-8-6-11(7-9-13)10-4-2-1-3-5-10/h10,12-13H,1-9H2 CH$LINK: CAS 4500-29-2 CH$LINK: INCHIKEY HHPDFYDITNAMAM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002674; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Cyclohexylamines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027695.txt b/BAFG/MSBNK-BAFG-CSL23111027695.txt index bfefff13deb..7251fa916d4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027695.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027695.txt @@ -14,6 +14,7 @@ CH$SMILES: C1CCC(CC1)N(CCO)CCO CH$IUPAC: InChI=1S/C10H21NO2/c12-8-6-11(7-9-13)10-4-2-1-3-5-10/h10,12-13H,1-9H2 CH$LINK: CAS 4500-29-2 CH$LINK: INCHIKEY HHPDFYDITNAMAM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002674; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Cyclohexylamines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027696.txt b/BAFG/MSBNK-BAFG-CSL23111027696.txt index 54cdf2d28a8..312d039a2eb 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027696.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027696.txt @@ -14,6 +14,7 @@ CH$SMILES: C1CCC(CC1)N(CCO)CCO CH$IUPAC: InChI=1S/C10H21NO2/c12-8-6-11(7-9-13)10-4-2-1-3-5-10/h10,12-13H,1-9H2 CH$LINK: CAS 4500-29-2 CH$LINK: INCHIKEY HHPDFYDITNAMAM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002674; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Cyclohexylamines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027697.txt b/BAFG/MSBNK-BAFG-CSL23111027697.txt index 06a41463245..3f235375df8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027697.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027697.txt @@ -14,6 +14,7 @@ CH$SMILES: C1CCC(CC1)N(CCO)CCO CH$IUPAC: InChI=1S/C10H21NO2/c12-8-6-11(7-9-13)10-4-2-1-3-5-10/h10,12-13H,1-9H2 CH$LINK: CAS 4500-29-2 CH$LINK: INCHIKEY HHPDFYDITNAMAM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002674; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Cyclohexylamines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027698.txt b/BAFG/MSBNK-BAFG-CSL23111027698.txt index 36343e2b0e0..5738465e8d4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027698.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027698.txt @@ -14,6 +14,7 @@ CH$SMILES: C1CCC(CC1)N(CCO)CCO CH$IUPAC: InChI=1S/C10H21NO2/c12-8-6-11(7-9-13)10-4-2-1-3-5-10/h10,12-13H,1-9H2 CH$LINK: CAS 4500-29-2 CH$LINK: INCHIKEY HHPDFYDITNAMAM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002674; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Cyclohexylamines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027699.txt b/BAFG/MSBNK-BAFG-CSL23111027699.txt index 02cc9f50e03..19139b51348 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027699.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027699.txt @@ -14,6 +14,7 @@ CH$SMILES: C1CCC(CC1)N(CCO)CCO CH$IUPAC: InChI=1S/C10H21NO2/c12-8-6-11(7-9-13)10-4-2-1-3-5-10/h10,12-13H,1-9H2 CH$LINK: CAS 4500-29-2 CH$LINK: INCHIKEY HHPDFYDITNAMAM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002674; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Cyclohexylamines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027700.txt b/BAFG/MSBNK-BAFG-CSL23111027700.txt index aced17ece69..2fe34755f4e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027700.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027700.txt @@ -14,6 +14,7 @@ CH$SMILES: COC1=CC=C(C=C1)C=CC=O CH$IUPAC: InChI=1S/C10H10O2/c1-12-10-6-4-9(5-7-10)3-2-8-11/h2-8H,1H3 CH$LINK: CAS 24680-50-0 CH$LINK: INCHIKEY AXCXHFKZHDEKTP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000029; Organic compounds; Phenylpropanoids and polyketides; Cinnamaldehydes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027701.txt b/BAFG/MSBNK-BAFG-CSL23111027701.txt index 43a0afce91b..2b1e275c629 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027701.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027701.txt @@ -14,6 +14,7 @@ CH$SMILES: COC1=CC=C(C=C1)C=CC=O CH$IUPAC: InChI=1S/C10H10O2/c1-12-10-6-4-9(5-7-10)3-2-8-11/h2-8H,1H3 CH$LINK: CAS 24680-50-0 CH$LINK: INCHIKEY AXCXHFKZHDEKTP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000029; Organic compounds; Phenylpropanoids and polyketides; Cinnamaldehydes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027702.txt b/BAFG/MSBNK-BAFG-CSL23111027702.txt index 1bec065cbec..64a468bc73b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027702.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027702.txt @@ -14,6 +14,7 @@ CH$SMILES: COC1=CC=C(C=C1)C=CC=O CH$IUPAC: InChI=1S/C10H10O2/c1-12-10-6-4-9(5-7-10)3-2-8-11/h2-8H,1H3 CH$LINK: CAS 24680-50-0 CH$LINK: INCHIKEY AXCXHFKZHDEKTP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000029; Organic compounds; Phenylpropanoids and polyketides; Cinnamaldehydes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027703.txt b/BAFG/MSBNK-BAFG-CSL23111027703.txt index e4c2dd0c476..b09969c9502 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027703.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027703.txt @@ -14,6 +14,7 @@ CH$SMILES: COC1=CC=C(C=C1)C=CC=O CH$IUPAC: InChI=1S/C10H10O2/c1-12-10-6-4-9(5-7-10)3-2-8-11/h2-8H,1H3 CH$LINK: CAS 24680-50-0 CH$LINK: INCHIKEY AXCXHFKZHDEKTP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000029; Organic compounds; Phenylpropanoids and polyketides; Cinnamaldehydes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027704.txt b/BAFG/MSBNK-BAFG-CSL23111027704.txt index 7b66ca0153e..406db239d43 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027704.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027704.txt @@ -14,6 +14,7 @@ CH$SMILES: COC1=CC=C(C=C1)C=CC=O CH$IUPAC: InChI=1S/C10H10O2/c1-12-10-6-4-9(5-7-10)3-2-8-11/h2-8H,1H3 CH$LINK: CAS 24680-50-0 CH$LINK: INCHIKEY AXCXHFKZHDEKTP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000029; Organic compounds; Phenylpropanoids and polyketides; Cinnamaldehydes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027705.txt b/BAFG/MSBNK-BAFG-CSL23111027705.txt index ea66adcd28d..a9d95254abb 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027705.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027705.txt @@ -14,6 +14,7 @@ CH$SMILES: COC1=CC=C(C=C1)C=CC=O CH$IUPAC: InChI=1S/C10H10O2/c1-12-10-6-4-9(5-7-10)3-2-8-11/h2-8H,1H3 CH$LINK: CAS 24680-50-0 CH$LINK: INCHIKEY AXCXHFKZHDEKTP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000029; Organic compounds; Phenylpropanoids and polyketides; Cinnamaldehydes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027706.txt b/BAFG/MSBNK-BAFG-CSL23111027706.txt index 769b3606483..9bccc68d4f7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027706.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027706.txt @@ -14,6 +14,7 @@ CH$SMILES: COC1=CC=C(C=C1)C=CC=O CH$IUPAC: InChI=1S/C10H10O2/c1-12-10-6-4-9(5-7-10)3-2-8-11/h2-8H,1H3 CH$LINK: CAS 24680-50-0 CH$LINK: INCHIKEY AXCXHFKZHDEKTP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000029; Organic compounds; Phenylpropanoids and polyketides; Cinnamaldehydes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027707.txt b/BAFG/MSBNK-BAFG-CSL23111027707.txt index bffa1f814b6..1db1045c0da 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027707.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027707.txt @@ -14,6 +14,7 @@ CH$SMILES: COC1=CC=C(C=C1)C=CC=O CH$IUPAC: InChI=1S/C10H10O2/c1-12-10-6-4-9(5-7-10)3-2-8-11/h2-8H,1H3 CH$LINK: CAS 24680-50-0 CH$LINK: INCHIKEY AXCXHFKZHDEKTP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000029; Organic compounds; Phenylpropanoids and polyketides; Cinnamaldehydes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027708.txt b/BAFG/MSBNK-BAFG-CSL23111027708.txt index 2227bd20b10..02d330acfd0 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027708.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027708.txt @@ -14,6 +14,7 @@ CH$SMILES: COC1=CC=C(C=C1)C=CC=O CH$IUPAC: InChI=1S/C10H10O2/c1-12-10-6-4-9(5-7-10)3-2-8-11/h2-8H,1H3 CH$LINK: CAS 24680-50-0 CH$LINK: INCHIKEY AXCXHFKZHDEKTP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000029; Organic compounds; Phenylpropanoids and polyketides; Cinnamaldehydes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027709.txt b/BAFG/MSBNK-BAFG-CSL23111027709.txt index 1ab2de4ec95..4edd3b46693 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027709.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027709.txt @@ -14,6 +14,7 @@ CH$SMILES: COC1=CC=C(C=C1)C=CC=O CH$IUPAC: InChI=1S/C10H10O2/c1-12-10-6-4-9(5-7-10)3-2-8-11/h2-8H,1H3 CH$LINK: CAS 24680-50-0 CH$LINK: INCHIKEY AXCXHFKZHDEKTP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000029; Organic compounds; Phenylpropanoids and polyketides; Cinnamaldehydes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027710.txt b/BAFG/MSBNK-BAFG-CSL23111027710.txt index 5fa527daaf0..64695d210af 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027710.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027710.txt @@ -14,6 +14,7 @@ CH$SMILES: COC1=CC=C(C=C1)C=CC=O CH$IUPAC: InChI=1S/C10H10O2/c1-12-10-6-4-9(5-7-10)3-2-8-11/h2-8H,1H3 CH$LINK: CAS 24680-50-0 CH$LINK: INCHIKEY AXCXHFKZHDEKTP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000029; Organic compounds; Phenylpropanoids and polyketides; Cinnamaldehydes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027711.txt b/BAFG/MSBNK-BAFG-CSL23111027711.txt index 7600b1b3ec0..b599180f6bc 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027711.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027711.txt @@ -14,6 +14,7 @@ CH$SMILES: COC1=CC=C(C=C1)C=CC=O CH$IUPAC: InChI=1S/C10H10O2/c1-12-10-6-4-9(5-7-10)3-2-8-11/h2-8H,1H3 CH$LINK: CAS 24680-50-0 CH$LINK: INCHIKEY AXCXHFKZHDEKTP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000029; Organic compounds; Phenylpropanoids and polyketides; Cinnamaldehydes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027712.txt b/BAFG/MSBNK-BAFG-CSL23111027712.txt index 5bfb3922e65..6e87ade555a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027712.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027712.txt @@ -14,6 +14,7 @@ CH$SMILES: COC1=CC=C(C=C1)C=CC=O CH$IUPAC: InChI=1S/C10H10O2/c1-12-10-6-4-9(5-7-10)3-2-8-11/h2-8H,1H3 CH$LINK: CAS 24680-50-0 CH$LINK: INCHIKEY AXCXHFKZHDEKTP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000029; Organic compounds; Phenylpropanoids and polyketides; Cinnamaldehydes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027713.txt b/BAFG/MSBNK-BAFG-CSL23111027713.txt index 9caa306c765..c507fe655ef 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027713.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027713.txt @@ -14,6 +14,7 @@ CH$SMILES: COC1=CC=C(C=C1)C=CC=O CH$IUPAC: InChI=1S/C10H10O2/c1-12-10-6-4-9(5-7-10)3-2-8-11/h2-8H,1H3 CH$LINK: CAS 24680-50-0 CH$LINK: INCHIKEY AXCXHFKZHDEKTP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000029; Organic compounds; Phenylpropanoids and polyketides; Cinnamaldehydes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027714.txt b/BAFG/MSBNK-BAFG-CSL23111027714.txt index e0a8e632aeb..e5592cad6ac 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027714.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027714.txt @@ -14,6 +14,7 @@ CH$SMILES: COC1=CC=C(C=C1)C=CC=O CH$IUPAC: InChI=1S/C10H10O2/c1-12-10-6-4-9(5-7-10)3-2-8-11/h2-8H,1H3 CH$LINK: CAS 24680-50-0 CH$LINK: INCHIKEY AXCXHFKZHDEKTP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000029; Organic compounds; Phenylpropanoids and polyketides; Cinnamaldehydes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027715.txt b/BAFG/MSBNK-BAFG-CSL23111027715.txt index b63a85fc67e..cab88b774f8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027715.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027715.txt @@ -14,6 +14,7 @@ CH$SMILES: COC1=CC=C(C=C1)C=CC=O CH$IUPAC: InChI=1S/C10H10O2/c1-12-10-6-4-9(5-7-10)3-2-8-11/h2-8H,1H3 CH$LINK: CAS 24680-50-0 CH$LINK: INCHIKEY AXCXHFKZHDEKTP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000029; Organic compounds; Phenylpropanoids and polyketides; Cinnamaldehydes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027716.txt b/BAFG/MSBNK-BAFG-CSL23111027716.txt index c5dfbe4680b..5a243f97e03 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027716.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027716.txt @@ -14,6 +14,7 @@ CH$SMILES: CN(C1CCCCC1)C2CCCCC2 CH$IUPAC: InChI=1S/C13H25N/c1-14(12-8-4-2-5-9-12)13-10-6-3-7-11-13/h12-13H,2-11H2,1H3 CH$LINK: CAS 7560-83-0 CH$LINK: INCHIKEY GSCCALZHGUWNJW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002674; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Cyclohexylamines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027717.txt b/BAFG/MSBNK-BAFG-CSL23111027717.txt index 4a137fd6218..e2800949eb4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027717.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027717.txt @@ -14,6 +14,7 @@ CH$SMILES: CN(C1CCCCC1)C2CCCCC2 CH$IUPAC: InChI=1S/C13H25N/c1-14(12-8-4-2-5-9-12)13-10-6-3-7-11-13/h12-13H,2-11H2,1H3 CH$LINK: CAS 7560-83-0 CH$LINK: INCHIKEY GSCCALZHGUWNJW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002674; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Cyclohexylamines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027718.txt b/BAFG/MSBNK-BAFG-CSL23111027718.txt index 0fbe531d118..1eedf83f614 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027718.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027718.txt @@ -14,6 +14,7 @@ CH$SMILES: CN(C1CCCCC1)C2CCCCC2 CH$IUPAC: InChI=1S/C13H25N/c1-14(12-8-4-2-5-9-12)13-10-6-3-7-11-13/h12-13H,2-11H2,1H3 CH$LINK: CAS 7560-83-0 CH$LINK: INCHIKEY GSCCALZHGUWNJW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002674; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Cyclohexylamines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027719.txt b/BAFG/MSBNK-BAFG-CSL23111027719.txt index 66150c37dc4..8d37fb3b768 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027719.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027719.txt @@ -14,6 +14,7 @@ CH$SMILES: CN(C1CCCCC1)C2CCCCC2 CH$IUPAC: InChI=1S/C13H25N/c1-14(12-8-4-2-5-9-12)13-10-6-3-7-11-13/h12-13H,2-11H2,1H3 CH$LINK: CAS 7560-83-0 CH$LINK: INCHIKEY GSCCALZHGUWNJW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002674; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Cyclohexylamines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027720.txt b/BAFG/MSBNK-BAFG-CSL23111027720.txt index f139a0f608b..3c09cc8fcad 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027720.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027720.txt @@ -14,6 +14,7 @@ CH$SMILES: CN(C1CCCCC1)C2CCCCC2 CH$IUPAC: InChI=1S/C13H25N/c1-14(12-8-4-2-5-9-12)13-10-6-3-7-11-13/h12-13H,2-11H2,1H3 CH$LINK: CAS 7560-83-0 CH$LINK: INCHIKEY GSCCALZHGUWNJW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002674; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Cyclohexylamines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027721.txt b/BAFG/MSBNK-BAFG-CSL23111027721.txt index 1a0c61c4994..74373018b3b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027721.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027721.txt @@ -14,6 +14,7 @@ CH$SMILES: CN(C1CCCCC1)C2CCCCC2 CH$IUPAC: InChI=1S/C13H25N/c1-14(12-8-4-2-5-9-12)13-10-6-3-7-11-13/h12-13H,2-11H2,1H3 CH$LINK: CAS 7560-83-0 CH$LINK: INCHIKEY GSCCALZHGUWNJW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002674; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Cyclohexylamines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027722.txt b/BAFG/MSBNK-BAFG-CSL23111027722.txt index af8e0b6dcf9..99b0b9f1657 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027722.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027722.txt @@ -14,6 +14,7 @@ CH$SMILES: CN(C1CCCCC1)C2CCCCC2 CH$IUPAC: InChI=1S/C13H25N/c1-14(12-8-4-2-5-9-12)13-10-6-3-7-11-13/h12-13H,2-11H2,1H3 CH$LINK: CAS 7560-83-0 CH$LINK: INCHIKEY GSCCALZHGUWNJW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002674; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Cyclohexylamines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027723.txt b/BAFG/MSBNK-BAFG-CSL23111027723.txt index 9eb10591882..f6b85e46b8f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027723.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027723.txt @@ -14,6 +14,7 @@ CH$SMILES: CN(C1CCCCC1)C2CCCCC2 CH$IUPAC: InChI=1S/C13H25N/c1-14(12-8-4-2-5-9-12)13-10-6-3-7-11-13/h12-13H,2-11H2,1H3 CH$LINK: CAS 7560-83-0 CH$LINK: INCHIKEY GSCCALZHGUWNJW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002674; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Cyclohexylamines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027724.txt b/BAFG/MSBNK-BAFG-CSL23111027724.txt index 8495afa1bc3..51f3b34011c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027724.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027724.txt @@ -14,6 +14,7 @@ CH$SMILES: CN(C1CCCCC1)C2CCCCC2 CH$IUPAC: InChI=1S/C13H25N/c1-14(12-8-4-2-5-9-12)13-10-6-3-7-11-13/h12-13H,2-11H2,1H3 CH$LINK: CAS 7560-83-0 CH$LINK: INCHIKEY GSCCALZHGUWNJW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002674; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Cyclohexylamines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027725.txt b/BAFG/MSBNK-BAFG-CSL23111027725.txt index cdec6a8e4aa..8960e84cc33 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027725.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027725.txt @@ -14,6 +14,7 @@ CH$SMILES: CN(C1CCCCC1)C2CCCCC2 CH$IUPAC: InChI=1S/C13H25N/c1-14(12-8-4-2-5-9-12)13-10-6-3-7-11-13/h12-13H,2-11H2,1H3 CH$LINK: CAS 7560-83-0 CH$LINK: INCHIKEY GSCCALZHGUWNJW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002674; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Cyclohexylamines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027726.txt b/BAFG/MSBNK-BAFG-CSL23111027726.txt index 62ff1cdb014..1e3a79352cf 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027726.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027726.txt @@ -14,6 +14,7 @@ CH$SMILES: CN(C1CCCCC1)C2CCCCC2 CH$IUPAC: InChI=1S/C13H25N/c1-14(12-8-4-2-5-9-12)13-10-6-3-7-11-13/h12-13H,2-11H2,1H3 CH$LINK: CAS 7560-83-0 CH$LINK: INCHIKEY GSCCALZHGUWNJW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002674; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Cyclohexylamines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027727.txt b/BAFG/MSBNK-BAFG-CSL23111027727.txt index b7fd0155c16..c3a73e6e5f9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027727.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027727.txt @@ -14,6 +14,7 @@ CH$SMILES: CN(C1CCCCC1)C2CCCCC2 CH$IUPAC: InChI=1S/C13H25N/c1-14(12-8-4-2-5-9-12)13-10-6-3-7-11-13/h12-13H,2-11H2,1H3 CH$LINK: CAS 7560-83-0 CH$LINK: INCHIKEY GSCCALZHGUWNJW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002674; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Cyclohexylamines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027728.txt b/BAFG/MSBNK-BAFG-CSL23111027728.txt index 3a7d6ef73db..372c2d59ee0 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027728.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027728.txt @@ -14,6 +14,7 @@ CH$SMILES: CN(C1CCCCC1)C2CCCCC2 CH$IUPAC: InChI=1S/C13H25N/c1-14(12-8-4-2-5-9-12)13-10-6-3-7-11-13/h12-13H,2-11H2,1H3 CH$LINK: CAS 7560-83-0 CH$LINK: INCHIKEY GSCCALZHGUWNJW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002674; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Cyclohexylamines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027729.txt b/BAFG/MSBNK-BAFG-CSL23111027729.txt index 86e0b123941..c4cf4a782f7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027729.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027729.txt @@ -14,6 +14,7 @@ CH$SMILES: CN(C1CCCCC1)C2CCCCC2 CH$IUPAC: InChI=1S/C13H25N/c1-14(12-8-4-2-5-9-12)13-10-6-3-7-11-13/h12-13H,2-11H2,1H3 CH$LINK: CAS 7560-83-0 CH$LINK: INCHIKEY GSCCALZHGUWNJW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002674; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Cyclohexylamines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027730.txt b/BAFG/MSBNK-BAFG-CSL23111027730.txt index e471cbb287d..93449824f52 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027730.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027730.txt @@ -14,6 +14,7 @@ CH$SMILES: CN(C1CCCCC1)C2CCCCC2 CH$IUPAC: InChI=1S/C13H25N/c1-14(12-8-4-2-5-9-12)13-10-6-3-7-11-13/h12-13H,2-11H2,1H3 CH$LINK: CAS 7560-83-0 CH$LINK: INCHIKEY GSCCALZHGUWNJW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002674; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Cyclohexylamines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027731.txt b/BAFG/MSBNK-BAFG-CSL23111027731.txt index a3b98e940d0..57d4ae58287 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027731.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027731.txt @@ -14,6 +14,7 @@ CH$SMILES: CN(C1CCCCC1)C2CCCCC2 CH$IUPAC: InChI=1S/C13H25N/c1-14(12-8-4-2-5-9-12)13-10-6-3-7-11-13/h12-13H,2-11H2,1H3 CH$LINK: CAS 7560-83-0 CH$LINK: INCHIKEY GSCCALZHGUWNJW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002674; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Cyclohexylamines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027732.txt b/BAFG/MSBNK-BAFG-CSL23111027732.txt index 74fe20bf539..25fa8f2a612 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027732.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027732.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCC(CC)CNCC(CC)CCCC CH$IUPAC: InChI=1S/C16H35N/c1-5-9-11-15(7-3)13-17-14-16(8-4)12-10-6-2/h15-17H,5-14H2,1-4H3 CH$LINK: CAS 106-20-7 CH$LINK: INCHIKEY SAIKULLUBZKPDA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027733.txt b/BAFG/MSBNK-BAFG-CSL23111027733.txt index 2e54cb9f7ea..7407aed714d 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027733.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027733.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCC(CC)CNCC(CC)CCCC CH$IUPAC: InChI=1S/C16H35N/c1-5-9-11-15(7-3)13-17-14-16(8-4)12-10-6-2/h15-17H,5-14H2,1-4H3 CH$LINK: CAS 106-20-7 CH$LINK: INCHIKEY SAIKULLUBZKPDA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027734.txt b/BAFG/MSBNK-BAFG-CSL23111027734.txt index 28de07f93e4..55c93741b2e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027734.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027734.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCC(CC)CNCC(CC)CCCC CH$IUPAC: InChI=1S/C16H35N/c1-5-9-11-15(7-3)13-17-14-16(8-4)12-10-6-2/h15-17H,5-14H2,1-4H3 CH$LINK: CAS 106-20-7 CH$LINK: INCHIKEY SAIKULLUBZKPDA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027735.txt b/BAFG/MSBNK-BAFG-CSL23111027735.txt index 1c178311bb3..32773fac5df 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027735.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027735.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCC(CC)CNCC(CC)CCCC CH$IUPAC: InChI=1S/C16H35N/c1-5-9-11-15(7-3)13-17-14-16(8-4)12-10-6-2/h15-17H,5-14H2,1-4H3 CH$LINK: CAS 106-20-7 CH$LINK: INCHIKEY SAIKULLUBZKPDA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027736.txt b/BAFG/MSBNK-BAFG-CSL23111027736.txt index 3a16267379c..6f0a6320ccc 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027736.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027736.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCC(CC)CNCC(CC)CCCC CH$IUPAC: InChI=1S/C16H35N/c1-5-9-11-15(7-3)13-17-14-16(8-4)12-10-6-2/h15-17H,5-14H2,1-4H3 CH$LINK: CAS 106-20-7 CH$LINK: INCHIKEY SAIKULLUBZKPDA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027737.txt b/BAFG/MSBNK-BAFG-CSL23111027737.txt index 044a285b296..41edffc046a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027737.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027737.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCC(CC)CNCC(CC)CCCC CH$IUPAC: InChI=1S/C16H35N/c1-5-9-11-15(7-3)13-17-14-16(8-4)12-10-6-2/h15-17H,5-14H2,1-4H3 CH$LINK: CAS 106-20-7 CH$LINK: INCHIKEY SAIKULLUBZKPDA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027738.txt b/BAFG/MSBNK-BAFG-CSL23111027738.txt index fac8428279b..3a1e07ae685 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027738.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027738.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCC(CC)CNCC(CC)CCCC CH$IUPAC: InChI=1S/C16H35N/c1-5-9-11-15(7-3)13-17-14-16(8-4)12-10-6-2/h15-17H,5-14H2,1-4H3 CH$LINK: CAS 106-20-7 CH$LINK: INCHIKEY SAIKULLUBZKPDA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027739.txt b/BAFG/MSBNK-BAFG-CSL23111027739.txt index 5f1d55ae778..f1f7e3a37d3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027739.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027739.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCC(CC)CNCC(CC)CCCC CH$IUPAC: InChI=1S/C16H35N/c1-5-9-11-15(7-3)13-17-14-16(8-4)12-10-6-2/h15-17H,5-14H2,1-4H3 CH$LINK: CAS 106-20-7 CH$LINK: INCHIKEY SAIKULLUBZKPDA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027740.txt b/BAFG/MSBNK-BAFG-CSL23111027740.txt index a689e0eaee3..7b6316cd8c4 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027740.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027740.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCC(CC)CNCC(CC)CCCC CH$IUPAC: InChI=1S/C16H35N/c1-5-9-11-15(7-3)13-17-14-16(8-4)12-10-6-2/h15-17H,5-14H2,1-4H3 CH$LINK: CAS 106-20-7 CH$LINK: INCHIKEY SAIKULLUBZKPDA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027741.txt b/BAFG/MSBNK-BAFG-CSL23111027741.txt index e77582c2d60..6a4e456872a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027741.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027741.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCC(CC)CNCC(CC)CCCC CH$IUPAC: InChI=1S/C16H35N/c1-5-9-11-15(7-3)13-17-14-16(8-4)12-10-6-2/h15-17H,5-14H2,1-4H3 CH$LINK: CAS 106-20-7 CH$LINK: INCHIKEY SAIKULLUBZKPDA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027742.txt b/BAFG/MSBNK-BAFG-CSL23111027742.txt index 778e64cb44c..f8e91b992a3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027742.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027742.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCC(CC)CNCC(CC)CCCC CH$IUPAC: InChI=1S/C16H35N/c1-5-9-11-15(7-3)13-17-14-16(8-4)12-10-6-2/h15-17H,5-14H2,1-4H3 CH$LINK: CAS 106-20-7 CH$LINK: INCHIKEY SAIKULLUBZKPDA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027743.txt b/BAFG/MSBNK-BAFG-CSL23111027743.txt index 5b95047b9cf..c2bfe25fae2 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027743.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027743.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCC(CC)CNCC(CC)CCCC CH$IUPAC: InChI=1S/C16H35N/c1-5-9-11-15(7-3)13-17-14-16(8-4)12-10-6-2/h15-17H,5-14H2,1-4H3 CH$LINK: CAS 106-20-7 CH$LINK: INCHIKEY SAIKULLUBZKPDA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027744.txt b/BAFG/MSBNK-BAFG-CSL23111027744.txt index 5db4bc9dcf0..25bef33e9f0 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027744.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027744.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCC(CC)CNCC(CC)CCCC CH$IUPAC: InChI=1S/C16H35N/c1-5-9-11-15(7-3)13-17-14-16(8-4)12-10-6-2/h15-17H,5-14H2,1-4H3 CH$LINK: CAS 106-20-7 CH$LINK: INCHIKEY SAIKULLUBZKPDA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027745.txt b/BAFG/MSBNK-BAFG-CSL23111027745.txt index 72de705e593..5cdd571dca7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027745.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027745.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCC(CC)CNCC(CC)CCCC CH$IUPAC: InChI=1S/C16H35N/c1-5-9-11-15(7-3)13-17-14-16(8-4)12-10-6-2/h15-17H,5-14H2,1-4H3 CH$LINK: CAS 106-20-7 CH$LINK: INCHIKEY SAIKULLUBZKPDA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027746.txt b/BAFG/MSBNK-BAFG-CSL23111027746.txt index 164f6e012c2..1b902eeb14a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027746.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027746.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCC(CC)CNCC(CC)CCCC CH$IUPAC: InChI=1S/C16H35N/c1-5-9-11-15(7-3)13-17-14-16(8-4)12-10-6-2/h15-17H,5-14H2,1-4H3 CH$LINK: CAS 106-20-7 CH$LINK: INCHIKEY SAIKULLUBZKPDA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027747.txt b/BAFG/MSBNK-BAFG-CSL23111027747.txt index e46ca7ae10c..7773a69c58b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027747.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027747.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCC(CC)CNCC(CC)CCCC CH$IUPAC: InChI=1S/C16H35N/c1-5-9-11-15(7-3)13-17-14-16(8-4)12-10-6-2/h15-17H,5-14H2,1-4H3 CH$LINK: CAS 106-20-7 CH$LINK: INCHIKEY SAIKULLUBZKPDA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027748.txt b/BAFG/MSBNK-BAFG-CSL23111027748.txt index 1c5b13d1330..e9c70e6e561 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027748.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027748.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(CC(CC1=CC=C(C=C1)C2=CC=CC=C2)NC(=O)OC(C)(C)C)C(=O)O CH$IUPAC: InChI=1S/C23H29NO4/c1-16(21(25)26)14-20(24-22(27)28-23(2,3)4)15-17-10-12-19(13-11-17)18-8-6-5-7-9-18/h5-13,16,20H,14-15H2,1-4H3,(H,24,27)(H,25,26) CH$LINK: CAS 1012341-50-2 CH$LINK: INCHIKEY YNELJETWNMPEEH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027749.txt b/BAFG/MSBNK-BAFG-CSL23111027749.txt index d8f17811038..3a39ebf429f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027749.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027749.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(CC(CC1=CC=C(C=C1)C2=CC=CC=C2)NC(=O)OC(C)(C)C)C(=O)O CH$IUPAC: InChI=1S/C23H29NO4/c1-16(21(25)26)14-20(24-22(27)28-23(2,3)4)15-17-10-12-19(13-11-17)18-8-6-5-7-9-18/h5-13,16,20H,14-15H2,1-4H3,(H,24,27)(H,25,26) CH$LINK: CAS 1012341-50-2 CH$LINK: INCHIKEY YNELJETWNMPEEH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027750.txt b/BAFG/MSBNK-BAFG-CSL23111027750.txt index 50b249b3e54..5b42f18659b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027750.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027750.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(CC(CC1=CC=C(C=C1)C2=CC=CC=C2)NC(=O)OC(C)(C)C)C(=O)O CH$IUPAC: InChI=1S/C23H29NO4/c1-16(21(25)26)14-20(24-22(27)28-23(2,3)4)15-17-10-12-19(13-11-17)18-8-6-5-7-9-18/h5-13,16,20H,14-15H2,1-4H3,(H,24,27)(H,25,26) CH$LINK: CAS 1012341-50-2 CH$LINK: INCHIKEY YNELJETWNMPEEH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027751.txt b/BAFG/MSBNK-BAFG-CSL23111027751.txt index c53d7027ced..724a12f9f17 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027751.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027751.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(CC(CC1=CC=C(C=C1)C2=CC=CC=C2)NC(=O)OC(C)(C)C)C(=O)O CH$IUPAC: InChI=1S/C23H29NO4/c1-16(21(25)26)14-20(24-22(27)28-23(2,3)4)15-17-10-12-19(13-11-17)18-8-6-5-7-9-18/h5-13,16,20H,14-15H2,1-4H3,(H,24,27)(H,25,26) CH$LINK: CAS 1012341-50-2 CH$LINK: INCHIKEY YNELJETWNMPEEH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027752.txt b/BAFG/MSBNK-BAFG-CSL23111027752.txt index ac449cf863e..9aa947963a7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027752.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027752.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(CC(CC1=CC=C(C=C1)C2=CC=CC=C2)NC(=O)OC(C)(C)C)C(=O)O CH$IUPAC: InChI=1S/C23H29NO4/c1-16(21(25)26)14-20(24-22(27)28-23(2,3)4)15-17-10-12-19(13-11-17)18-8-6-5-7-9-18/h5-13,16,20H,14-15H2,1-4H3,(H,24,27)(H,25,26) CH$LINK: CAS 1012341-50-2 CH$LINK: INCHIKEY YNELJETWNMPEEH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027753.txt b/BAFG/MSBNK-BAFG-CSL23111027753.txt index 4845d2e4c30..f2e67165aa3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027753.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027753.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(CC(CC1=CC=C(C=C1)C2=CC=CC=C2)NC(=O)OC(C)(C)C)C(=O)O CH$IUPAC: InChI=1S/C23H29NO4/c1-16(21(25)26)14-20(24-22(27)28-23(2,3)4)15-17-10-12-19(13-11-17)18-8-6-5-7-9-18/h5-13,16,20H,14-15H2,1-4H3,(H,24,27)(H,25,26) CH$LINK: CAS 1012341-50-2 CH$LINK: INCHIKEY YNELJETWNMPEEH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027754.txt b/BAFG/MSBNK-BAFG-CSL23111027754.txt index da934aedfb5..2946c2b226c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027754.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027754.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(CC(CC1=CC=C(C=C1)C2=CC=CC=C2)NC(=O)OC(C)(C)C)C(=O)O CH$IUPAC: InChI=1S/C23H29NO4/c1-16(21(25)26)14-20(24-22(27)28-23(2,3)4)15-17-10-12-19(13-11-17)18-8-6-5-7-9-18/h5-13,16,20H,14-15H2,1-4H3,(H,24,27)(H,25,26) CH$LINK: CAS 1012341-50-2 CH$LINK: INCHIKEY YNELJETWNMPEEH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027755.txt b/BAFG/MSBNK-BAFG-CSL23111027755.txt index 7d2b00a7ffc..de17a56b332 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027755.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027755.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(CC(CC1=CC=C(C=C1)C2=CC=CC=C2)NC(=O)OC(C)(C)C)C(=O)O CH$IUPAC: InChI=1S/C23H29NO4/c1-16(21(25)26)14-20(24-22(27)28-23(2,3)4)15-17-10-12-19(13-11-17)18-8-6-5-7-9-18/h5-13,16,20H,14-15H2,1-4H3,(H,24,27)(H,25,26) CH$LINK: CAS 1012341-50-2 CH$LINK: INCHIKEY YNELJETWNMPEEH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027756.txt b/BAFG/MSBNK-BAFG-CSL23111027756.txt index 75e19b62b77..49251235b13 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027756.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027756.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(CC(CC1=CC=C(C=C1)C2=CC=CC=C2)NC(=O)OC(C)(C)C)C(=O)O CH$IUPAC: InChI=1S/C23H29NO4/c1-16(21(25)26)14-20(24-22(27)28-23(2,3)4)15-17-10-12-19(13-11-17)18-8-6-5-7-9-18/h5-13,16,20H,14-15H2,1-4H3,(H,24,27)(H,25,26) CH$LINK: CAS 1012341-50-2 CH$LINK: INCHIKEY YNELJETWNMPEEH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027757.txt b/BAFG/MSBNK-BAFG-CSL23111027757.txt index 0c66564c0f1..461184160bb 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027757.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027757.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(CC(CC1=CC=C(C=C1)C2=CC=CC=C2)NC(=O)OC(C)(C)C)C(=O)O CH$IUPAC: InChI=1S/C23H29NO4/c1-16(21(25)26)14-20(24-22(27)28-23(2,3)4)15-17-10-12-19(13-11-17)18-8-6-5-7-9-18/h5-13,16,20H,14-15H2,1-4H3,(H,24,27)(H,25,26) CH$LINK: CAS 1012341-50-2 CH$LINK: INCHIKEY YNELJETWNMPEEH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027758.txt b/BAFG/MSBNK-BAFG-CSL23111027758.txt index e31c4fca35d..fc8a3720522 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027758.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027758.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(CC(CC1=CC=C(C=C1)C2=CC=CC=C2)NC(=O)OC(C)(C)C)C(=O)O CH$IUPAC: InChI=1S/C23H29NO4/c1-16(21(25)26)14-20(24-22(27)28-23(2,3)4)15-17-10-12-19(13-11-17)18-8-6-5-7-9-18/h5-13,16,20H,14-15H2,1-4H3,(H,24,27)(H,25,26) CH$LINK: CAS 1012341-50-2 CH$LINK: INCHIKEY YNELJETWNMPEEH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027759.txt b/BAFG/MSBNK-BAFG-CSL23111027759.txt index a12b978c7d7..a43a315664c 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027759.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027759.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(CC(CC1=CC=C(C=C1)C2=CC=CC=C2)NC(=O)OC(C)(C)C)C(=O)O CH$IUPAC: InChI=1S/C23H29NO4/c1-16(21(25)26)14-20(24-22(27)28-23(2,3)4)15-17-10-12-19(13-11-17)18-8-6-5-7-9-18/h5-13,16,20H,14-15H2,1-4H3,(H,24,27)(H,25,26) CH$LINK: CAS 1012341-50-2 CH$LINK: INCHIKEY YNELJETWNMPEEH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027760.txt b/BAFG/MSBNK-BAFG-CSL23111027760.txt index 6f8447309b9..259e80122eb 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027760.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027760.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(CC(CC1=CC=C(C=C1)C2=CC=CC=C2)NC(=O)OC(C)(C)C)C(=O)O CH$IUPAC: InChI=1S/C23H29NO4/c1-16(21(25)26)14-20(24-22(27)28-23(2,3)4)15-17-10-12-19(13-11-17)18-8-6-5-7-9-18/h5-13,16,20H,14-15H2,1-4H3,(H,24,27)(H,25,26) CH$LINK: CAS 1012341-50-2 CH$LINK: INCHIKEY YNELJETWNMPEEH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027761.txt b/BAFG/MSBNK-BAFG-CSL23111027761.txt index d0f7c158464..218c4b04f31 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027761.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027761.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(CC(CC1=CC=C(C=C1)C2=CC=CC=C2)NC(=O)OC(C)(C)C)C(=O)O CH$IUPAC: InChI=1S/C23H29NO4/c1-16(21(25)26)14-20(24-22(27)28-23(2,3)4)15-17-10-12-19(13-11-17)18-8-6-5-7-9-18/h5-13,16,20H,14-15H2,1-4H3,(H,24,27)(H,25,26) CH$LINK: CAS 1012341-50-2 CH$LINK: INCHIKEY YNELJETWNMPEEH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027762.txt b/BAFG/MSBNK-BAFG-CSL23111027762.txt index 87c81672910..7bc31fe4037 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027762.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027762.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(CC(CC1=CC=C(C=C1)C2=CC=CC=C2)NC(=O)OC(C)(C)C)C(=O)O CH$IUPAC: InChI=1S/C23H29NO4/c1-16(21(25)26)14-20(24-22(27)28-23(2,3)4)15-17-10-12-19(13-11-17)18-8-6-5-7-9-18/h5-13,16,20H,14-15H2,1-4H3,(H,24,27)(H,25,26) CH$LINK: CAS 1012341-50-2 CH$LINK: INCHIKEY YNELJETWNMPEEH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027763.txt b/BAFG/MSBNK-BAFG-CSL23111027763.txt index a5262746bc0..58ea8ab8ace 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027763.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027763.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(CC(CC1=CC=C(C=C1)C2=CC=CC=C2)NC(=O)OC(C)(C)C)C(=O)O CH$IUPAC: InChI=1S/C23H29NO4/c1-16(21(25)26)14-20(24-22(27)28-23(2,3)4)15-17-10-12-19(13-11-17)18-8-6-5-7-9-18/h5-13,16,20H,14-15H2,1-4H3,(H,24,27)(H,25,26) CH$LINK: CAS 1012341-50-2 CH$LINK: INCHIKEY YNELJETWNMPEEH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027764.txt b/BAFG/MSBNK-BAFG-CSL23111027764.txt index 04a3dbe0ec2..ab1422463f3 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027764.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027764.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=CC(=O)OC2=C1C=CC(=C2)N CH$IUPAC: InChI=1S/C10H9NO2/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5H,11H2,1H3 CH$LINK: CAS 26093-31-2 CH$LINK: INCHIKEY GLNDAGDHSLMOKX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000145; Organic compounds; Phenylpropanoids and polyketides; Coumarins and derivatives AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027765.txt b/BAFG/MSBNK-BAFG-CSL23111027765.txt index 0f6f0ee87f0..f3bc0697f7e 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027765.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027765.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=CC(=O)OC2=C1C=CC(=C2)N CH$IUPAC: InChI=1S/C10H9NO2/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5H,11H2,1H3 CH$LINK: CAS 26093-31-2 CH$LINK: INCHIKEY GLNDAGDHSLMOKX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000145; Organic compounds; Phenylpropanoids and polyketides; Coumarins and derivatives AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027766.txt b/BAFG/MSBNK-BAFG-CSL23111027766.txt index 56501f6b1d6..02ddf745e18 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027766.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027766.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=CC(=O)OC2=C1C=CC(=C2)N CH$IUPAC: InChI=1S/C10H9NO2/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5H,11H2,1H3 CH$LINK: CAS 26093-31-2 CH$LINK: INCHIKEY GLNDAGDHSLMOKX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000145; Organic compounds; Phenylpropanoids and polyketides; Coumarins and derivatives AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027767.txt b/BAFG/MSBNK-BAFG-CSL23111027767.txt index c7582863ce9..bdf9132e665 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027767.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027767.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=CC(=O)OC2=C1C=CC(=C2)N CH$IUPAC: InChI=1S/C10H9NO2/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5H,11H2,1H3 CH$LINK: CAS 26093-31-2 CH$LINK: INCHIKEY GLNDAGDHSLMOKX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000145; Organic compounds; Phenylpropanoids and polyketides; Coumarins and derivatives AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027768.txt b/BAFG/MSBNK-BAFG-CSL23111027768.txt index 9bf34866ba8..10a8d5acdd9 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027768.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027768.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=CC(=O)OC2=C1C=CC(=C2)N CH$IUPAC: InChI=1S/C10H9NO2/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5H,11H2,1H3 CH$LINK: CAS 26093-31-2 CH$LINK: INCHIKEY GLNDAGDHSLMOKX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000145; Organic compounds; Phenylpropanoids and polyketides; Coumarins and derivatives AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027769.txt b/BAFG/MSBNK-BAFG-CSL23111027769.txt index 08695dd085f..54f784c0c18 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027769.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027769.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=CC(=O)OC2=C1C=CC(=C2)N CH$IUPAC: InChI=1S/C10H9NO2/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5H,11H2,1H3 CH$LINK: CAS 26093-31-2 CH$LINK: INCHIKEY GLNDAGDHSLMOKX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000145; Organic compounds; Phenylpropanoids and polyketides; Coumarins and derivatives AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027770.txt b/BAFG/MSBNK-BAFG-CSL23111027770.txt index 4703508c380..65d995f349f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027770.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027770.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=CC(=O)OC2=C1C=CC(=C2)N CH$IUPAC: InChI=1S/C10H9NO2/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5H,11H2,1H3 CH$LINK: CAS 26093-31-2 CH$LINK: INCHIKEY GLNDAGDHSLMOKX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000145; Organic compounds; Phenylpropanoids and polyketides; Coumarins and derivatives AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027771.txt b/BAFG/MSBNK-BAFG-CSL23111027771.txt index f1ad74b4820..291e24d112b 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027771.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027771.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=CC(=O)OC2=C1C=CC(=C2)N CH$IUPAC: InChI=1S/C10H9NO2/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5H,11H2,1H3 CH$LINK: CAS 26093-31-2 CH$LINK: INCHIKEY GLNDAGDHSLMOKX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000145; Organic compounds; Phenylpropanoids and polyketides; Coumarins and derivatives AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027772.txt b/BAFG/MSBNK-BAFG-CSL23111027772.txt index 148307b6aff..9cdc023b14a 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027772.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027772.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=CC(=O)OC2=C1C=CC(=C2)N CH$IUPAC: InChI=1S/C10H9NO2/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5H,11H2,1H3 CH$LINK: CAS 26093-31-2 CH$LINK: INCHIKEY GLNDAGDHSLMOKX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000145; Organic compounds; Phenylpropanoids and polyketides; Coumarins and derivatives AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027773.txt b/BAFG/MSBNK-BAFG-CSL23111027773.txt index 8627a231c3d..9ee9bac7842 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027773.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027773.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=NC2=CC=CC=C2C=C1 CH$IUPAC: InChI=1S/C10H9N/c1-8-6-7-9-4-2-3-5-10(9)11-8/h2-7H,1H3 CH$LINK: CAS 91-63-4 CH$LINK: INCHIKEY SMUQFGGVLNAIOZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001253; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027774.txt b/BAFG/MSBNK-BAFG-CSL23111027774.txt index 2b3df9a692c..c5f5a30d472 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027774.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027774.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=NC2=CC=CC=C2C=C1 CH$IUPAC: InChI=1S/C10H9N/c1-8-6-7-9-4-2-3-5-10(9)11-8/h2-7H,1H3 CH$LINK: CAS 91-63-4 CH$LINK: INCHIKEY SMUQFGGVLNAIOZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001253; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027775.txt b/BAFG/MSBNK-BAFG-CSL23111027775.txt index 91cf7f184c8..e78da2a1258 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027775.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027775.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=NC2=CC=CC=C2C=C1 CH$IUPAC: InChI=1S/C10H9N/c1-8-6-7-9-4-2-3-5-10(9)11-8/h2-7H,1H3 CH$LINK: CAS 91-63-4 CH$LINK: INCHIKEY SMUQFGGVLNAIOZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001253; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027776.txt b/BAFG/MSBNK-BAFG-CSL23111027776.txt index 14b0e0f46a5..3ce58d608e8 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027776.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027776.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=NC2=CC=CC=C2C=C1 CH$IUPAC: InChI=1S/C10H9N/c1-8-6-7-9-4-2-3-5-10(9)11-8/h2-7H,1H3 CH$LINK: CAS 91-63-4 CH$LINK: INCHIKEY SMUQFGGVLNAIOZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001253; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027777.txt b/BAFG/MSBNK-BAFG-CSL23111027777.txt index 0301976cc60..c5fe79e7d4f 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027777.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027777.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=NC2=CC=CC=C2C=C1 CH$IUPAC: InChI=1S/C10H9N/c1-8-6-7-9-4-2-3-5-10(9)11-8/h2-7H,1H3 CH$LINK: CAS 91-63-4 CH$LINK: INCHIKEY SMUQFGGVLNAIOZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001253; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027778.txt b/BAFG/MSBNK-BAFG-CSL23111027778.txt index a2846fa6ebd..caef6b458ca 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027778.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027778.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=NC2=CC=CC=C2C=C1 CH$IUPAC: InChI=1S/C10H9N/c1-8-6-7-9-4-2-3-5-10(9)11-8/h2-7H,1H3 CH$LINK: CAS 91-63-4 CH$LINK: INCHIKEY SMUQFGGVLNAIOZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001253; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027779.txt b/BAFG/MSBNK-BAFG-CSL23111027779.txt index 27390fe976b..109442bfca0 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027779.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027779.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=NC2=CC=CC=C2C=C1 CH$IUPAC: InChI=1S/C10H9N/c1-8-6-7-9-4-2-3-5-10(9)11-8/h2-7H,1H3 CH$LINK: CAS 91-63-4 CH$LINK: INCHIKEY SMUQFGGVLNAIOZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001253; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027780.txt b/BAFG/MSBNK-BAFG-CSL23111027780.txt index 6848652fadb..bfe658ae493 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027780.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027780.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=NC2=CC=CC=C2C=C1 CH$IUPAC: InChI=1S/C10H9N/c1-8-6-7-9-4-2-3-5-10(9)11-8/h2-7H,1H3 CH$LINK: CAS 91-63-4 CH$LINK: INCHIKEY SMUQFGGVLNAIOZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001253; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027781.txt b/BAFG/MSBNK-BAFG-CSL23111027781.txt index 1b45247b97e..4885a7a6315 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027781.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027781.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=NC2=CC=CC=C2C=C1 CH$IUPAC: InChI=1S/C10H9N/c1-8-6-7-9-4-2-3-5-10(9)11-8/h2-7H,1H3 CH$LINK: CAS 91-63-4 CH$LINK: INCHIKEY SMUQFGGVLNAIOZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001253; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027782.txt b/BAFG/MSBNK-BAFG-CSL23111027782.txt index 0f8ef35fba1..ec67a82d389 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027782.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027782.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)(C)OC(=O)NC(CC(=O)OCC1=CC=CC=C1)C(=O)O CH$IUPAC: InChI=1S/C16H21NO6/c1-16(2,3)23-15(21)17-12(14(19)20)9-13(18)22-10-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,17,21)(H,19,20) CH$LINK: CAS 7536-58-5 CH$LINK: INCHIKEY SOHLZANWVLCPHK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027783.txt b/BAFG/MSBNK-BAFG-CSL23111027783.txt index 48a98065f48..8dc96c64375 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027783.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027783.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)(C)OC(=O)NC(CC(=O)OCC1=CC=CC=C1)C(=O)O CH$IUPAC: InChI=1S/C16H21NO6/c1-16(2,3)23-15(21)17-12(14(19)20)9-13(18)22-10-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,17,21)(H,19,20) CH$LINK: CAS 7536-58-5 CH$LINK: INCHIKEY SOHLZANWVLCPHK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027784.txt b/BAFG/MSBNK-BAFG-CSL23111027784.txt index a41c2dc8c7d..97db7c70bee 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027784.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027784.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)(C)OC(=O)NC(CC(=O)OCC1=CC=CC=C1)C(=O)O CH$IUPAC: InChI=1S/C16H21NO6/c1-16(2,3)23-15(21)17-12(14(19)20)9-13(18)22-10-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,17,21)(H,19,20) CH$LINK: CAS 7536-58-5 CH$LINK: INCHIKEY SOHLZANWVLCPHK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027785.txt b/BAFG/MSBNK-BAFG-CSL23111027785.txt index 039cae71257..134f4547207 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027785.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027785.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)(C)OC(=O)NC(CC(=O)OCC1=CC=CC=C1)C(=O)O CH$IUPAC: InChI=1S/C16H21NO6/c1-16(2,3)23-15(21)17-12(14(19)20)9-13(18)22-10-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,17,21)(H,19,20) CH$LINK: CAS 7536-58-5 CH$LINK: INCHIKEY SOHLZANWVLCPHK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027786.txt b/BAFG/MSBNK-BAFG-CSL23111027786.txt index 041ebb40814..c4f513b5232 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027786.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027786.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)(C)OC(=O)NC(CC(=O)OCC1=CC=CC=C1)C(=O)O CH$IUPAC: InChI=1S/C16H21NO6/c1-16(2,3)23-15(21)17-12(14(19)20)9-13(18)22-10-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,17,21)(H,19,20) CH$LINK: CAS 7536-58-5 CH$LINK: INCHIKEY SOHLZANWVLCPHK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027787.txt b/BAFG/MSBNK-BAFG-CSL23111027787.txt index 44a3d2d2577..400a21d1236 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027787.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027787.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)(C)OC(=O)NC(CC(=O)OCC1=CC=CC=C1)C(=O)O CH$IUPAC: InChI=1S/C16H21NO6/c1-16(2,3)23-15(21)17-12(14(19)20)9-13(18)22-10-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,17,21)(H,19,20) CH$LINK: CAS 7536-58-5 CH$LINK: INCHIKEY SOHLZANWVLCPHK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027788.txt b/BAFG/MSBNK-BAFG-CSL23111027788.txt index a1e878d6c47..ba1d0d4b546 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027788.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027788.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)(C)OC(=O)NC(CC(=O)OCC1=CC=CC=C1)C(=O)O CH$IUPAC: InChI=1S/C16H21NO6/c1-16(2,3)23-15(21)17-12(14(19)20)9-13(18)22-10-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,17,21)(H,19,20) CH$LINK: CAS 7536-58-5 CH$LINK: INCHIKEY SOHLZANWVLCPHK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027789.txt b/BAFG/MSBNK-BAFG-CSL23111027789.txt index 985d8367e2a..a590a2cf5ae 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027789.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027789.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)(C)OC(=O)NC(CC(=O)OCC1=CC=CC=C1)C(=O)O CH$IUPAC: InChI=1S/C16H21NO6/c1-16(2,3)23-15(21)17-12(14(19)20)9-13(18)22-10-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,17,21)(H,19,20) CH$LINK: CAS 7536-58-5 CH$LINK: INCHIKEY SOHLZANWVLCPHK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027790.txt b/BAFG/MSBNK-BAFG-CSL23111027790.txt index 4a2a5638030..21eb10e4744 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027790.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027790.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)(C)OC(=O)NC(CC(=O)OCC1=CC=CC=C1)C(=O)O CH$IUPAC: InChI=1S/C16H21NO6/c1-16(2,3)23-15(21)17-12(14(19)20)9-13(18)22-10-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,17,21)(H,19,20) CH$LINK: CAS 7536-58-5 CH$LINK: INCHIKEY SOHLZANWVLCPHK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027791.txt b/BAFG/MSBNK-BAFG-CSL23111027791.txt index 16688ecfe64..2ddf9340a22 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027791.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027791.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)(C)OC(=O)NC(CC(=O)OCC1=CC=CC=C1)C(=O)O CH$IUPAC: InChI=1S/C16H21NO6/c1-16(2,3)23-15(21)17-12(14(19)20)9-13(18)22-10-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,17,21)(H,19,20) CH$LINK: CAS 7536-58-5 CH$LINK: INCHIKEY SOHLZANWVLCPHK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027792.txt b/BAFG/MSBNK-BAFG-CSL23111027792.txt index 6d80042a0ec..45841de2749 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027792.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027792.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)(C)OC(=O)NC(CC(=O)OCC1=CC=CC=C1)C(=O)O CH$IUPAC: InChI=1S/C16H21NO6/c1-16(2,3)23-15(21)17-12(14(19)20)9-13(18)22-10-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,17,21)(H,19,20) CH$LINK: CAS 7536-58-5 CH$LINK: INCHIKEY SOHLZANWVLCPHK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027793.txt b/BAFG/MSBNK-BAFG-CSL23111027793.txt index d3d206e603b..20f47553c80 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027793.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027793.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)(C)OC(=O)NC(CC(=O)OCC1=CC=CC=C1)C(=O)O CH$IUPAC: InChI=1S/C16H21NO6/c1-16(2,3)23-15(21)17-12(14(19)20)9-13(18)22-10-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,17,21)(H,19,20) CH$LINK: CAS 7536-58-5 CH$LINK: INCHIKEY SOHLZANWVLCPHK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027794.txt b/BAFG/MSBNK-BAFG-CSL23111027794.txt index 3b885218bd1..2bcdb55dd11 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027794.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027794.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)(C)OC(=O)NC(CC(=O)OCC1=CC=CC=C1)C(=O)O CH$IUPAC: InChI=1S/C16H21NO6/c1-16(2,3)23-15(21)17-12(14(19)20)9-13(18)22-10-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,17,21)(H,19,20) CH$LINK: CAS 7536-58-5 CH$LINK: INCHIKEY SOHLZANWVLCPHK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027795.txt b/BAFG/MSBNK-BAFG-CSL23111027795.txt index 537e2376ef4..6c5788d98fc 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027795.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027795.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)(C)OC(=O)NC(CC(=O)OCC1=CC=CC=C1)C(=O)O CH$IUPAC: InChI=1S/C16H21NO6/c1-16(2,3)23-15(21)17-12(14(19)20)9-13(18)22-10-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,17,21)(H,19,20) CH$LINK: CAS 7536-58-5 CH$LINK: INCHIKEY SOHLZANWVLCPHK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027796.txt b/BAFG/MSBNK-BAFG-CSL23111027796.txt index e82c66a6db7..e9da873b6f7 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027796.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027796.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)(C)OC(=O)NC(CC(=O)OCC1=CC=CC=C1)C(=O)O CH$IUPAC: InChI=1S/C16H21NO6/c1-16(2,3)23-15(21)17-12(14(19)20)9-13(18)22-10-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,17,21)(H,19,20) CH$LINK: CAS 7536-58-5 CH$LINK: INCHIKEY SOHLZANWVLCPHK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL23111027797.txt b/BAFG/MSBNK-BAFG-CSL23111027797.txt index 975b2c044e7..d3d83ca11db 100644 --- a/BAFG/MSBNK-BAFG-CSL23111027797.txt +++ b/BAFG/MSBNK-BAFG-CSL23111027797.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)(C)OC(=O)NC(CC(=O)OCC1=CC=CC=C1)C(=O)O CH$IUPAC: InChI=1S/C16H21NO6/c1-16(2,3)23-15(21)17-12(14(19)20)9-13(18)22-10-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,17,21)(H,19,20) CH$LINK: CAS 7536-58-5 CH$LINK: INCHIKEY SOHLZANWVLCPHK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106386.txt b/BAFG/MSBNK-BAFG-CSL2311106386.txt index 5ecc3a7dc1e..d1788045c2b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106386.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106386.txt @@ -15,6 +15,7 @@ CH$SMILES: NC(=O)N1c2ccccc2C=Cc3cc(O)ccc13 CH$IUPAC: InChI=1S/C15H12N2O2/c16-15(19)17-13-4-2-1-3-10(13)5-6-11-9-12(18)7-8-14(11)17/h1-9,18H,(H2,16,19) CH$LINK: CAS 68011-66-5 CH$LINK: INCHIKEY VPZIYMMSJFWLSP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000320; Organic compounds; Organoheterocyclic compounds; Benzazepines; Dibenzazepines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106387.txt b/BAFG/MSBNK-BAFG-CSL2311106387.txt index dee56c96746..498b94b30ca 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106387.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106387.txt @@ -15,6 +15,7 @@ CH$SMILES: NC(=O)N1c2ccccc2C=Cc3cc(O)ccc13 CH$IUPAC: InChI=1S/C15H12N2O2/c16-15(19)17-13-4-2-1-3-10(13)5-6-11-9-12(18)7-8-14(11)17/h1-9,18H,(H2,16,19) CH$LINK: CAS 68011-66-5 CH$LINK: INCHIKEY VPZIYMMSJFWLSP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000320; Organic compounds; Organoheterocyclic compounds; Benzazepines; Dibenzazepines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106388.txt b/BAFG/MSBNK-BAFG-CSL2311106388.txt index 3773f11fcc9..6ad46a9e133 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106388.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106388.txt @@ -15,6 +15,7 @@ CH$SMILES: NC(=O)N1c2ccccc2C=Cc3cc(O)ccc13 CH$IUPAC: InChI=1S/C15H12N2O2/c16-15(19)17-13-4-2-1-3-10(13)5-6-11-9-12(18)7-8-14(11)17/h1-9,18H,(H2,16,19) CH$LINK: CAS 68011-66-5 CH$LINK: INCHIKEY VPZIYMMSJFWLSP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000320; Organic compounds; Organoheterocyclic compounds; Benzazepines; Dibenzazepines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106389.txt b/BAFG/MSBNK-BAFG-CSL2311106389.txt index 5e9afe7a7f2..d7ce5e23f41 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106389.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106389.txt @@ -15,6 +15,7 @@ CH$SMILES: NC(=O)N1c2ccccc2C=Cc3cc(O)ccc13 CH$IUPAC: InChI=1S/C15H12N2O2/c16-15(19)17-13-4-2-1-3-10(13)5-6-11-9-12(18)7-8-14(11)17/h1-9,18H,(H2,16,19) CH$LINK: CAS 68011-66-5 CH$LINK: INCHIKEY VPZIYMMSJFWLSP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000320; Organic compounds; Organoheterocyclic compounds; Benzazepines; Dibenzazepines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106390.txt b/BAFG/MSBNK-BAFG-CSL2311106390.txt index 73f7d73508d..c7ad7807f19 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106390.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106390.txt @@ -15,6 +15,7 @@ CH$SMILES: NC(=O)N1c2ccccc2C=Cc3cc(O)ccc13 CH$IUPAC: InChI=1S/C15H12N2O2/c16-15(19)17-13-4-2-1-3-10(13)5-6-11-9-12(18)7-8-14(11)17/h1-9,18H,(H2,16,19) CH$LINK: CAS 68011-66-5 CH$LINK: INCHIKEY VPZIYMMSJFWLSP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000320; Organic compounds; Organoheterocyclic compounds; Benzazepines; Dibenzazepines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106391.txt b/BAFG/MSBNK-BAFG-CSL2311106391.txt index d6ac5895078..60c336d30f4 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106391.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106391.txt @@ -15,6 +15,7 @@ CH$SMILES: NC(=O)N1c2ccccc2C=Cc3cc(O)ccc13 CH$IUPAC: InChI=1S/C15H12N2O2/c16-15(19)17-13-4-2-1-3-10(13)5-6-11-9-12(18)7-8-14(11)17/h1-9,18H,(H2,16,19) CH$LINK: CAS 68011-66-5 CH$LINK: INCHIKEY VPZIYMMSJFWLSP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000320; Organic compounds; Organoheterocyclic compounds; Benzazepines; Dibenzazepines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106392.txt b/BAFG/MSBNK-BAFG-CSL2311106392.txt index 1fee857a123..f6f373a3b66 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106392.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106392.txt @@ -15,6 +15,7 @@ CH$SMILES: NC(=O)N1c2ccccc2C=Cc3cc(O)ccc13 CH$IUPAC: InChI=1S/C15H12N2O2/c16-15(19)17-13-4-2-1-3-10(13)5-6-11-9-12(18)7-8-14(11)17/h1-9,18H,(H2,16,19) CH$LINK: CAS 68011-66-5 CH$LINK: INCHIKEY VPZIYMMSJFWLSP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000320; Organic compounds; Organoheterocyclic compounds; Benzazepines; Dibenzazepines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106393.txt b/BAFG/MSBNK-BAFG-CSL2311106393.txt index 7ec7c9f089c..fb1b090b544 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106393.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106393.txt @@ -15,6 +15,7 @@ CH$SMILES: NC(=O)N1c2ccccc2C=Cc3cc(O)ccc13 CH$IUPAC: InChI=1S/C15H12N2O2/c16-15(19)17-13-4-2-1-3-10(13)5-6-11-9-12(18)7-8-14(11)17/h1-9,18H,(H2,16,19) CH$LINK: CAS 68011-66-5 CH$LINK: INCHIKEY VPZIYMMSJFWLSP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000320; Organic compounds; Organoheterocyclic compounds; Benzazepines; Dibenzazepines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106394.txt b/BAFG/MSBNK-BAFG-CSL2311106394.txt index c9865652c82..ab38a316d9a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106394.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106394.txt @@ -15,6 +15,7 @@ CH$SMILES: NC(=O)N1c2ccccc2C=Cc3cc(O)ccc13 CH$IUPAC: InChI=1S/C15H12N2O2/c16-15(19)17-13-4-2-1-3-10(13)5-6-11-9-12(18)7-8-14(11)17/h1-9,18H,(H2,16,19) CH$LINK: CAS 68011-66-5 CH$LINK: INCHIKEY VPZIYMMSJFWLSP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000320; Organic compounds; Organoheterocyclic compounds; Benzazepines; Dibenzazepines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106395.txt b/BAFG/MSBNK-BAFG-CSL2311106395.txt index 8ad0bf3bbd3..76dec978bac 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106395.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106395.txt @@ -15,6 +15,7 @@ CH$SMILES: NC(=O)N1c2ccccc2C=Cc3cc(O)ccc13 CH$IUPAC: InChI=1S/C15H12N2O2/c16-15(19)17-13-4-2-1-3-10(13)5-6-11-9-12(18)7-8-14(11)17/h1-9,18H,(H2,16,19) CH$LINK: CAS 68011-66-5 CH$LINK: INCHIKEY VPZIYMMSJFWLSP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000320; Organic compounds; Organoheterocyclic compounds; Benzazepines; Dibenzazepines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106396.txt b/BAFG/MSBNK-BAFG-CSL2311106396.txt index 89e642839f4..b8d226c8eed 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106396.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106396.txt @@ -15,6 +15,7 @@ CH$SMILES: NC(=O)N1c2ccccc2C=Cc3cc(O)ccc13 CH$IUPAC: InChI=1S/C15H12N2O2/c16-15(19)17-13-4-2-1-3-10(13)5-6-11-9-12(18)7-8-14(11)17/h1-9,18H,(H2,16,19) CH$LINK: CAS 68011-66-5 CH$LINK: INCHIKEY VPZIYMMSJFWLSP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000320; Organic compounds; Organoheterocyclic compounds; Benzazepines; Dibenzazepines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106397.txt b/BAFG/MSBNK-BAFG-CSL2311106397.txt index bf6ec794af8..daa8176b21c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106397.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106397.txt @@ -15,6 +15,7 @@ CH$SMILES: NC(=O)N1c2ccccc2C=Cc3cc(O)ccc13 CH$IUPAC: InChI=1S/C15H12N2O2/c16-15(19)17-13-4-2-1-3-10(13)5-6-11-9-12(18)7-8-14(11)17/h1-9,18H,(H2,16,19) CH$LINK: CAS 68011-66-5 CH$LINK: INCHIKEY VPZIYMMSJFWLSP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000320; Organic compounds; Organoheterocyclic compounds; Benzazepines; Dibenzazepines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106398.txt b/BAFG/MSBNK-BAFG-CSL2311106398.txt index 61ad8a5596c..0bbb6bff032 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106398.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106398.txt @@ -15,6 +15,7 @@ CH$SMILES: NC(=O)N1c2ccccc2C=Cc3cc(O)ccc13 CH$IUPAC: InChI=1S/C15H12N2O2/c16-15(19)17-13-4-2-1-3-10(13)5-6-11-9-12(18)7-8-14(11)17/h1-9,18H,(H2,16,19) CH$LINK: CAS 68011-66-5 CH$LINK: INCHIKEY VPZIYMMSJFWLSP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000320; Organic compounds; Organoheterocyclic compounds; Benzazepines; Dibenzazepines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106399.txt b/BAFG/MSBNK-BAFG-CSL2311106399.txt index b5da87882b6..606515551ee 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106399.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106399.txt @@ -15,6 +15,7 @@ CH$SMILES: NC(=O)N1c2ccccc2C=Cc3cc(O)ccc13 CH$IUPAC: InChI=1S/C15H12N2O2/c16-15(19)17-13-4-2-1-3-10(13)5-6-11-9-12(18)7-8-14(11)17/h1-9,18H,(H2,16,19) CH$LINK: CAS 68011-66-5 CH$LINK: INCHIKEY VPZIYMMSJFWLSP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000320; Organic compounds; Organoheterocyclic compounds; Benzazepines; Dibenzazepines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106400.txt b/BAFG/MSBNK-BAFG-CSL2311106400.txt index 4f1c8e28058..7f419148aeb 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106400.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106400.txt @@ -15,6 +15,7 @@ CH$SMILES: CNC(c1c(I)c(C(O)=O)c(I)c(NC(C)=O)c1I)=O CH$IUPAC: InChI=1S/C11H9I3N2O4/c1-3(17)16-9-7(13)4(10(18)15-2)6(12)5(8(9)14)11(19)20/h1-2H3,(H,15,18)(H,16,17)(H,19,20) CH$LINK: CAS 2276-90-6 CH$LINK: INCHIKEY UXIGWFXRQKWHHA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106401.txt b/BAFG/MSBNK-BAFG-CSL2311106401.txt index 49293969b3d..e99581abbf8 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106401.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106401.txt @@ -15,6 +15,7 @@ CH$SMILES: CNC(c1c(I)c(C(O)=O)c(I)c(NC(C)=O)c1I)=O CH$IUPAC: InChI=1S/C11H9I3N2O4/c1-3(17)16-9-7(13)4(10(18)15-2)6(12)5(8(9)14)11(19)20/h1-2H3,(H,15,18)(H,16,17)(H,19,20) CH$LINK: CAS 2276-90-6 CH$LINK: INCHIKEY UXIGWFXRQKWHHA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106402.txt b/BAFG/MSBNK-BAFG-CSL2311106402.txt index 61100b85adf..b50b3f090ce 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106402.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106402.txt @@ -15,6 +15,7 @@ CH$SMILES: CNC(c1c(I)c(C(O)=O)c(I)c(NC(C)=O)c1I)=O CH$IUPAC: InChI=1S/C11H9I3N2O4/c1-3(17)16-9-7(13)4(10(18)15-2)6(12)5(8(9)14)11(19)20/h1-2H3,(H,15,18)(H,16,17)(H,19,20) CH$LINK: CAS 2276-90-6 CH$LINK: INCHIKEY UXIGWFXRQKWHHA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106403.txt b/BAFG/MSBNK-BAFG-CSL2311106403.txt index 31083f6ec7e..f8eccd40980 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106403.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106403.txt @@ -15,6 +15,7 @@ CH$SMILES: CNC(c1c(I)c(C(O)=O)c(I)c(NC(C)=O)c1I)=O CH$IUPAC: InChI=1S/C11H9I3N2O4/c1-3(17)16-9-7(13)4(10(18)15-2)6(12)5(8(9)14)11(19)20/h1-2H3,(H,15,18)(H,16,17)(H,19,20) CH$LINK: CAS 2276-90-6 CH$LINK: INCHIKEY UXIGWFXRQKWHHA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106404.txt b/BAFG/MSBNK-BAFG-CSL2311106404.txt index 92b63ab6acf..93ac01fe56a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106404.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106404.txt @@ -15,6 +15,7 @@ CH$SMILES: CNC(c1c(I)c(C(O)=O)c(I)c(NC(C)=O)c1I)=O CH$IUPAC: InChI=1S/C11H9I3N2O4/c1-3(17)16-9-7(13)4(10(18)15-2)6(12)5(8(9)14)11(19)20/h1-2H3,(H,15,18)(H,16,17)(H,19,20) CH$LINK: CAS 2276-90-6 CH$LINK: INCHIKEY UXIGWFXRQKWHHA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106405.txt b/BAFG/MSBNK-BAFG-CSL2311106405.txt index feaa0d89249..4fc317d45f7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106405.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106405.txt @@ -15,6 +15,7 @@ CH$SMILES: CNC(c1c(I)c(C(O)=O)c(I)c(NC(C)=O)c1I)=O CH$IUPAC: InChI=1S/C11H9I3N2O4/c1-3(17)16-9-7(13)4(10(18)15-2)6(12)5(8(9)14)11(19)20/h1-2H3,(H,15,18)(H,16,17)(H,19,20) CH$LINK: CAS 2276-90-6 CH$LINK: INCHIKEY UXIGWFXRQKWHHA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106406.txt b/BAFG/MSBNK-BAFG-CSL2311106406.txt index 5cc9a1e5442..d63cc5967d1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106406.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106406.txt @@ -15,6 +15,7 @@ CH$SMILES: CNC(c1c(I)c(C(O)=O)c(I)c(NC(C)=O)c1I)=O CH$IUPAC: InChI=1S/C11H9I3N2O4/c1-3(17)16-9-7(13)4(10(18)15-2)6(12)5(8(9)14)11(19)20/h1-2H3,(H,15,18)(H,16,17)(H,19,20) CH$LINK: CAS 2276-90-6 CH$LINK: INCHIKEY UXIGWFXRQKWHHA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106407.txt b/BAFG/MSBNK-BAFG-CSL2311106407.txt index 2c41e823546..a03258fab86 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106407.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106407.txt @@ -15,6 +15,7 @@ CH$SMILES: CNC(c1c(I)c(C(O)=O)c(I)c(NC(C)=O)c1I)=O CH$IUPAC: InChI=1S/C11H9I3N2O4/c1-3(17)16-9-7(13)4(10(18)15-2)6(12)5(8(9)14)11(19)20/h1-2H3,(H,15,18)(H,16,17)(H,19,20) CH$LINK: CAS 2276-90-6 CH$LINK: INCHIKEY UXIGWFXRQKWHHA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106408.txt b/BAFG/MSBNK-BAFG-CSL2311106408.txt index f904c490641..b9cf3e4d7bb 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106408.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106408.txt @@ -15,6 +15,7 @@ CH$SMILES: CNC(c1c(I)c(C(O)=O)c(I)c(NC(C)=O)c1I)=O CH$IUPAC: InChI=1S/C11H9I3N2O4/c1-3(17)16-9-7(13)4(10(18)15-2)6(12)5(8(9)14)11(19)20/h1-2H3,(H,15,18)(H,16,17)(H,19,20) CH$LINK: CAS 2276-90-6 CH$LINK: INCHIKEY UXIGWFXRQKWHHA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106409.txt b/BAFG/MSBNK-BAFG-CSL2311106409.txt index 0f7b24cc8d2..36da8b6347e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106409.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106409.txt @@ -15,6 +15,7 @@ CH$SMILES: CNC(c1c(I)c(C(O)=O)c(I)c(NC(C)=O)c1I)=O CH$IUPAC: InChI=1S/C11H9I3N2O4/c1-3(17)16-9-7(13)4(10(18)15-2)6(12)5(8(9)14)11(19)20/h1-2H3,(H,15,18)(H,16,17)(H,19,20) CH$LINK: CAS 2276-90-6 CH$LINK: INCHIKEY UXIGWFXRQKWHHA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106410.txt b/BAFG/MSBNK-BAFG-CSL2311106410.txt index 9781402826d..3167c9fddbd 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106410.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106410.txt @@ -15,6 +15,7 @@ CH$SMILES: CNC(c1c(I)c(C(O)=O)c(I)c(NC(C)=O)c1I)=O CH$IUPAC: InChI=1S/C11H9I3N2O4/c1-3(17)16-9-7(13)4(10(18)15-2)6(12)5(8(9)14)11(19)20/h1-2H3,(H,15,18)(H,16,17)(H,19,20) CH$LINK: CAS 2276-90-6 CH$LINK: INCHIKEY UXIGWFXRQKWHHA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106411.txt b/BAFG/MSBNK-BAFG-CSL2311106411.txt index f3fbe6353cd..25521f16236 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106411.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106411.txt @@ -15,6 +15,7 @@ CH$SMILES: CNC(c1c(I)c(C(O)=O)c(I)c(NC(C)=O)c1I)=O CH$IUPAC: InChI=1S/C11H9I3N2O4/c1-3(17)16-9-7(13)4(10(18)15-2)6(12)5(8(9)14)11(19)20/h1-2H3,(H,15,18)(H,16,17)(H,19,20) CH$LINK: CAS 2276-90-6 CH$LINK: INCHIKEY UXIGWFXRQKWHHA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106412.txt b/BAFG/MSBNK-BAFG-CSL2311106412.txt index 2852dcaf467..395b980ef76 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106412.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106412.txt @@ -15,6 +15,7 @@ CH$SMILES: CNC(c1c(I)c(C(O)=O)c(I)c(NC(C)=O)c1I)=O CH$IUPAC: InChI=1S/C11H9I3N2O4/c1-3(17)16-9-7(13)4(10(18)15-2)6(12)5(8(9)14)11(19)20/h1-2H3,(H,15,18)(H,16,17)(H,19,20) CH$LINK: CAS 2276-90-6 CH$LINK: INCHIKEY UXIGWFXRQKWHHA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106413.txt b/BAFG/MSBNK-BAFG-CSL2311106413.txt index 39c915d8c4e..906e7757817 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106413.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106413.txt @@ -15,6 +15,7 @@ CH$SMILES: CNC(c1c(I)c(C(O)=O)c(I)c(NC(C)=O)c1I)=O CH$IUPAC: InChI=1S/C11H9I3N2O4/c1-3(17)16-9-7(13)4(10(18)15-2)6(12)5(8(9)14)11(19)20/h1-2H3,(H,15,18)(H,16,17)(H,19,20) CH$LINK: CAS 2276-90-6 CH$LINK: INCHIKEY UXIGWFXRQKWHHA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106414.txt b/BAFG/MSBNK-BAFG-CSL2311106414.txt index 527c82562c3..9355921e268 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106414.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106414.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNc1nc(Cl)nc(NC(C)(C)C#N)n1 CH$IUPAC: InChI=1S/C9H13ClN6/c1-4-12-7-13-6(10)14-8(15-7)16-9(2,3)5-11/h4H2,1-3H3,(H2,12,13,14,15,16) CH$LINK: CAS 21725-46-2 CH$LINK: INCHIKEY MZZBPDKVEFVLFF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001693; Organic compounds; Organoheterocyclic compounds; Triazines; Aminotriazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106415.txt b/BAFG/MSBNK-BAFG-CSL2311106415.txt index bfdc3853b09..45095054bbd 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106415.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106415.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNc1nc(Cl)nc(NC(C)(C)C#N)n1 CH$IUPAC: InChI=1S/C9H13ClN6/c1-4-12-7-13-6(10)14-8(15-7)16-9(2,3)5-11/h4H2,1-3H3,(H2,12,13,14,15,16) CH$LINK: CAS 21725-46-2 CH$LINK: INCHIKEY MZZBPDKVEFVLFF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001693; Organic compounds; Organoheterocyclic compounds; Triazines; Aminotriazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106416.txt b/BAFG/MSBNK-BAFG-CSL2311106416.txt index 53f7efe8e2e..88fddbefada 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106416.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106416.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNc1nc(Cl)nc(NC(C)(C)C#N)n1 CH$IUPAC: InChI=1S/C9H13ClN6/c1-4-12-7-13-6(10)14-8(15-7)16-9(2,3)5-11/h4H2,1-3H3,(H2,12,13,14,15,16) CH$LINK: CAS 21725-46-2 CH$LINK: INCHIKEY MZZBPDKVEFVLFF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001693; Organic compounds; Organoheterocyclic compounds; Triazines; Aminotriazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106417.txt b/BAFG/MSBNK-BAFG-CSL2311106417.txt index eaeb75ae385..fe3ff7fbf26 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106417.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106417.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNc1nc(Cl)nc(NC(C)(C)C#N)n1 CH$IUPAC: InChI=1S/C9H13ClN6/c1-4-12-7-13-6(10)14-8(15-7)16-9(2,3)5-11/h4H2,1-3H3,(H2,12,13,14,15,16) CH$LINK: CAS 21725-46-2 CH$LINK: INCHIKEY MZZBPDKVEFVLFF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001693; Organic compounds; Organoheterocyclic compounds; Triazines; Aminotriazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106418.txt b/BAFG/MSBNK-BAFG-CSL2311106418.txt index c45437a0678..69a43f5a115 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106418.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106418.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNc1nc(Cl)nc(NC(C)(C)C#N)n1 CH$IUPAC: InChI=1S/C9H13ClN6/c1-4-12-7-13-6(10)14-8(15-7)16-9(2,3)5-11/h4H2,1-3H3,(H2,12,13,14,15,16) CH$LINK: CAS 21725-46-2 CH$LINK: INCHIKEY MZZBPDKVEFVLFF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001693; Organic compounds; Organoheterocyclic compounds; Triazines; Aminotriazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106419.txt b/BAFG/MSBNK-BAFG-CSL2311106419.txt index 14ce2d832d9..cedfe3986f1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106419.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106419.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNc1nc(Cl)nc(NC(C)(C)C#N)n1 CH$IUPAC: InChI=1S/C9H13ClN6/c1-4-12-7-13-6(10)14-8(15-7)16-9(2,3)5-11/h4H2,1-3H3,(H2,12,13,14,15,16) CH$LINK: CAS 21725-46-2 CH$LINK: INCHIKEY MZZBPDKVEFVLFF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001693; Organic compounds; Organoheterocyclic compounds; Triazines; Aminotriazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106420.txt b/BAFG/MSBNK-BAFG-CSL2311106420.txt index 136ee0982e4..3c8a1f90730 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106420.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106420.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNc1nc(Cl)nc(NC(C)(C)C#N)n1 CH$IUPAC: InChI=1S/C9H13ClN6/c1-4-12-7-13-6(10)14-8(15-7)16-9(2,3)5-11/h4H2,1-3H3,(H2,12,13,14,15,16) CH$LINK: CAS 21725-46-2 CH$LINK: INCHIKEY MZZBPDKVEFVLFF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001693; Organic compounds; Organoheterocyclic compounds; Triazines; Aminotriazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106421.txt b/BAFG/MSBNK-BAFG-CSL2311106421.txt index ba17127eba1..5d52f9484d5 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106421.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106421.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNc1nc(Cl)nc(NC(C)(C)C#N)n1 CH$IUPAC: InChI=1S/C9H13ClN6/c1-4-12-7-13-6(10)14-8(15-7)16-9(2,3)5-11/h4H2,1-3H3,(H2,12,13,14,15,16) CH$LINK: CAS 21725-46-2 CH$LINK: INCHIKEY MZZBPDKVEFVLFF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001693; Organic compounds; Organoheterocyclic compounds; Triazines; Aminotriazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106422.txt b/BAFG/MSBNK-BAFG-CSL2311106422.txt index 582672acb7f..5c72c210d65 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106422.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106422.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNc1nc(Cl)nc(NC(C)(C)C#N)n1 CH$IUPAC: InChI=1S/C9H13ClN6/c1-4-12-7-13-6(10)14-8(15-7)16-9(2,3)5-11/h4H2,1-3H3,(H2,12,13,14,15,16) CH$LINK: CAS 21725-46-2 CH$LINK: INCHIKEY MZZBPDKVEFVLFF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001693; Organic compounds; Organoheterocyclic compounds; Triazines; Aminotriazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106423.txt b/BAFG/MSBNK-BAFG-CSL2311106423.txt index 71a0f58fe3a..a7abe311aed 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106423.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106423.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNc1nc(Cl)nc(NC(C)(C)C#N)n1 CH$IUPAC: InChI=1S/C9H13ClN6/c1-4-12-7-13-6(10)14-8(15-7)16-9(2,3)5-11/h4H2,1-3H3,(H2,12,13,14,15,16) CH$LINK: CAS 21725-46-2 CH$LINK: INCHIKEY MZZBPDKVEFVLFF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001693; Organic compounds; Organoheterocyclic compounds; Triazines; Aminotriazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106424.txt b/BAFG/MSBNK-BAFG-CSL2311106424.txt index f8460bbe607..1c5c97be098 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106424.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106424.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNc1nc(Cl)nc(NC(C)(C)C#N)n1 CH$IUPAC: InChI=1S/C9H13ClN6/c1-4-12-7-13-6(10)14-8(15-7)16-9(2,3)5-11/h4H2,1-3H3,(H2,12,13,14,15,16) CH$LINK: CAS 21725-46-2 CH$LINK: INCHIKEY MZZBPDKVEFVLFF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001693; Organic compounds; Organoheterocyclic compounds; Triazines; Aminotriazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106425.txt b/BAFG/MSBNK-BAFG-CSL2311106425.txt index f6398ad0b0b..0086e49cd37 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106425.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106425.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNc1nc(Cl)nc(NC(C)(C)C#N)n1 CH$IUPAC: InChI=1S/C9H13ClN6/c1-4-12-7-13-6(10)14-8(15-7)16-9(2,3)5-11/h4H2,1-3H3,(H2,12,13,14,15,16) CH$LINK: CAS 21725-46-2 CH$LINK: INCHIKEY MZZBPDKVEFVLFF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001693; Organic compounds; Organoheterocyclic compounds; Triazines; Aminotriazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106426.txt b/BAFG/MSBNK-BAFG-CSL2311106426.txt index 3ee7b6e6ba5..ad9a99fa57b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106426.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106426.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNc1nc(Cl)nc(NC(C)(C)C#N)n1 CH$IUPAC: InChI=1S/C9H13ClN6/c1-4-12-7-13-6(10)14-8(15-7)16-9(2,3)5-11/h4H2,1-3H3,(H2,12,13,14,15,16) CH$LINK: CAS 21725-46-2 CH$LINK: INCHIKEY MZZBPDKVEFVLFF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001693; Organic compounds; Organoheterocyclic compounds; Triazines; Aminotriazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106427.txt b/BAFG/MSBNK-BAFG-CSL2311106427.txt index 5f3226fe6bb..cfcd12c0202 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106427.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106427.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNc1nc(Cl)nc(NC(C)(C)C#N)n1 CH$IUPAC: InChI=1S/C9H13ClN6/c1-4-12-7-13-6(10)14-8(15-7)16-9(2,3)5-11/h4H2,1-3H3,(H2,12,13,14,15,16) CH$LINK: CAS 21725-46-2 CH$LINK: INCHIKEY MZZBPDKVEFVLFF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001693; Organic compounds; Organoheterocyclic compounds; Triazines; Aminotriazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106428.txt b/BAFG/MSBNK-BAFG-CSL2311106428.txt index c1ed64310d6..cfa120cd540 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106428.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106428.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNc1nc(Cl)nc(NC(C)(C)C#N)n1 CH$IUPAC: InChI=1S/C9H13ClN6/c1-4-12-7-13-6(10)14-8(15-7)16-9(2,3)5-11/h4H2,1-3H3,(H2,12,13,14,15,16) CH$LINK: CAS 21725-46-2 CH$LINK: INCHIKEY MZZBPDKVEFVLFF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001693; Organic compounds; Organoheterocyclic compounds; Triazines; Aminotriazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106429.txt b/BAFG/MSBNK-BAFG-CSL2311106429.txt index e4776b9b674..f1e6e6c7ea5 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106429.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106429.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNc1nc(Cl)nc(NC(C)(C)C#N)n1 CH$IUPAC: InChI=1S/C9H13ClN6/c1-4-12-7-13-6(10)14-8(15-7)16-9(2,3)5-11/h4H2,1-3H3,(H2,12,13,14,15,16) CH$LINK: CAS 21725-46-2 CH$LINK: INCHIKEY MZZBPDKVEFVLFF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001693; Organic compounds; Organoheterocyclic compounds; Triazines; Aminotriazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106430.txt b/BAFG/MSBNK-BAFG-CSL2311106430.txt index 58c7d0f02f5..5968b44e7c8 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106430.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106430.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CN2C(=NN=C2C(F)(F)F)CN1C(=O)CC(CC3=CC(=C(C=C3F)F)F)NS(=O)(=O)O CH$IUPAC: InChI=1S/C16H15F6N5O4S/c17-10-6-12(19)11(18)4-8(10)3-9(25-32(29,30)31)5-14(28)26-1-2-27-13(7-26)23-24-15(27)16(20,21)22/h4,6,9,25H,1-3,5,7H2,(H,29,30,31) CH$LINK: CAS 940002-57-3 CH$LINK: INCHIKEY AOWQKFDVSZMKPA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000186; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106431.txt b/BAFG/MSBNK-BAFG-CSL2311106431.txt index 6ecf0458e9b..6cda24bca9b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106431.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106431.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CN2C(=NN=C2C(F)(F)F)CN1C(=O)CC(CC3=CC(=C(C=C3F)F)F)NS(=O)(=O)O CH$IUPAC: InChI=1S/C16H15F6N5O4S/c17-10-6-12(19)11(18)4-8(10)3-9(25-32(29,30)31)5-14(28)26-1-2-27-13(7-26)23-24-15(27)16(20,21)22/h4,6,9,25H,1-3,5,7H2,(H,29,30,31) CH$LINK: CAS 940002-57-3 CH$LINK: INCHIKEY AOWQKFDVSZMKPA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000186; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106432.txt b/BAFG/MSBNK-BAFG-CSL2311106432.txt index 275359bde4a..7b747154a9d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106432.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106432.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CN2C(=NN=C2C(F)(F)F)CN1C(=O)CC(CC3=CC(=C(C=C3F)F)F)NS(=O)(=O)O CH$IUPAC: InChI=1S/C16H15F6N5O4S/c17-10-6-12(19)11(18)4-8(10)3-9(25-32(29,30)31)5-14(28)26-1-2-27-13(7-26)23-24-15(27)16(20,21)22/h4,6,9,25H,1-3,5,7H2,(H,29,30,31) CH$LINK: CAS 940002-57-3 CH$LINK: INCHIKEY AOWQKFDVSZMKPA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000186; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106433.txt b/BAFG/MSBNK-BAFG-CSL2311106433.txt index 25a4630068c..e3f9b5b3756 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106433.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106433.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CN2C(=NN=C2C(F)(F)F)CN1C(=O)CC(CC3=CC(=C(C=C3F)F)F)NS(=O)(=O)O CH$IUPAC: InChI=1S/C16H15F6N5O4S/c17-10-6-12(19)11(18)4-8(10)3-9(25-32(29,30)31)5-14(28)26-1-2-27-13(7-26)23-24-15(27)16(20,21)22/h4,6,9,25H,1-3,5,7H2,(H,29,30,31) CH$LINK: CAS 940002-57-3 CH$LINK: INCHIKEY AOWQKFDVSZMKPA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000186; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106434.txt b/BAFG/MSBNK-BAFG-CSL2311106434.txt index 064d6a66f32..67ae50d2c3d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106434.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106434.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CN2C(=NN=C2C(F)(F)F)CN1C(=O)CC(CC3=CC(=C(C=C3F)F)F)NS(=O)(=O)O CH$IUPAC: InChI=1S/C16H15F6N5O4S/c17-10-6-12(19)11(18)4-8(10)3-9(25-32(29,30)31)5-14(28)26-1-2-27-13(7-26)23-24-15(27)16(20,21)22/h4,6,9,25H,1-3,5,7H2,(H,29,30,31) CH$LINK: CAS 940002-57-3 CH$LINK: INCHIKEY AOWQKFDVSZMKPA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000186; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106435.txt b/BAFG/MSBNK-BAFG-CSL2311106435.txt index 7dad47ef717..f06f44d1553 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106435.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106435.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CN2C(=NN=C2C(F)(F)F)CN1C(=O)CC(CC3=CC(=C(C=C3F)F)F)NS(=O)(=O)O CH$IUPAC: InChI=1S/C16H15F6N5O4S/c17-10-6-12(19)11(18)4-8(10)3-9(25-32(29,30)31)5-14(28)26-1-2-27-13(7-26)23-24-15(27)16(20,21)22/h4,6,9,25H,1-3,5,7H2,(H,29,30,31) CH$LINK: CAS 940002-57-3 CH$LINK: INCHIKEY AOWQKFDVSZMKPA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000186; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106436.txt b/BAFG/MSBNK-BAFG-CSL2311106436.txt index c1ecfbaf32e..d97f5a7d042 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106436.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106436.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CN2C(=NN=C2C(F)(F)F)CN1C(=O)CC(CC3=CC(=C(C=C3F)F)F)NS(=O)(=O)O CH$IUPAC: InChI=1S/C16H15F6N5O4S/c17-10-6-12(19)11(18)4-8(10)3-9(25-32(29,30)31)5-14(28)26-1-2-27-13(7-26)23-24-15(27)16(20,21)22/h4,6,9,25H,1-3,5,7H2,(H,29,30,31) CH$LINK: CAS 940002-57-3 CH$LINK: INCHIKEY AOWQKFDVSZMKPA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000186; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106437.txt b/BAFG/MSBNK-BAFG-CSL2311106437.txt index 9f9ed0ee72f..c4a35b363e7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106437.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106437.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CN2C(=NN=C2C(F)(F)F)CN1C(=O)CC(CC3=CC(=C(C=C3F)F)F)NS(=O)(=O)O CH$IUPAC: InChI=1S/C16H15F6N5O4S/c17-10-6-12(19)11(18)4-8(10)3-9(25-32(29,30)31)5-14(28)26-1-2-27-13(7-26)23-24-15(27)16(20,21)22/h4,6,9,25H,1-3,5,7H2,(H,29,30,31) CH$LINK: CAS 940002-57-3 CH$LINK: INCHIKEY AOWQKFDVSZMKPA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000186; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106438.txt b/BAFG/MSBNK-BAFG-CSL2311106438.txt index d1d6a6c8007..fd2c1ec7c2d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106438.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106438.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CN2C(=NN=C2C(F)(F)F)CN1C(=O)CC(CC3=CC(=C(C=C3F)F)F)NS(=O)(=O)O CH$IUPAC: InChI=1S/C16H15F6N5O4S/c17-10-6-12(19)11(18)4-8(10)3-9(25-32(29,30)31)5-14(28)26-1-2-27-13(7-26)23-24-15(27)16(20,21)22/h4,6,9,25H,1-3,5,7H2,(H,29,30,31) CH$LINK: CAS 940002-57-3 CH$LINK: INCHIKEY AOWQKFDVSZMKPA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000186; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106439.txt b/BAFG/MSBNK-BAFG-CSL2311106439.txt index fb7e416e504..2c7614253a7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106439.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106439.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CN2C(=NN=C2C(F)(F)F)CN1C(=O)CC(CC3=CC(=C(C=C3F)F)F)NS(=O)(=O)O CH$IUPAC: InChI=1S/C16H15F6N5O4S/c17-10-6-12(19)11(18)4-8(10)3-9(25-32(29,30)31)5-14(28)26-1-2-27-13(7-26)23-24-15(27)16(20,21)22/h4,6,9,25H,1-3,5,7H2,(H,29,30,31) CH$LINK: CAS 940002-57-3 CH$LINK: INCHIKEY AOWQKFDVSZMKPA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000186; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106440.txt b/BAFG/MSBNK-BAFG-CSL2311106440.txt index 2aa45c933e4..aaa6b98f958 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106440.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106440.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CN2C(=NN=C2C(F)(F)F)CN1C(=O)CC(CC3=CC(=C(C=C3F)F)F)NS(=O)(=O)O CH$IUPAC: InChI=1S/C16H15F6N5O4S/c17-10-6-12(19)11(18)4-8(10)3-9(25-32(29,30)31)5-14(28)26-1-2-27-13(7-26)23-24-15(27)16(20,21)22/h4,6,9,25H,1-3,5,7H2,(H,29,30,31) CH$LINK: CAS 940002-57-3 CH$LINK: INCHIKEY AOWQKFDVSZMKPA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000186; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106441.txt b/BAFG/MSBNK-BAFG-CSL2311106441.txt index 049cb797f67..3aea0004480 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106441.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106441.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CN2C(=NN=C2C(F)(F)F)CN1C(=O)CC(CC3=CC(=C(C=C3F)F)F)NS(=O)(=O)O CH$IUPAC: InChI=1S/C16H15F6N5O4S/c17-10-6-12(19)11(18)4-8(10)3-9(25-32(29,30)31)5-14(28)26-1-2-27-13(7-26)23-24-15(27)16(20,21)22/h4,6,9,25H,1-3,5,7H2,(H,29,30,31) CH$LINK: CAS 940002-57-3 CH$LINK: INCHIKEY AOWQKFDVSZMKPA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000186; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106442.txt b/BAFG/MSBNK-BAFG-CSL2311106442.txt index 8cef16a3265..7154ae9cc9e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106442.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106442.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CN2C(=NN=C2C(F)(F)F)CN1C(=O)CC(CC3=CC(=C(C=C3F)F)F)NS(=O)(=O)O CH$IUPAC: InChI=1S/C16H15F6N5O4S/c17-10-6-12(19)11(18)4-8(10)3-9(25-32(29,30)31)5-14(28)26-1-2-27-13(7-26)23-24-15(27)16(20,21)22/h4,6,9,25H,1-3,5,7H2,(H,29,30,31) CH$LINK: CAS 940002-57-3 CH$LINK: INCHIKEY AOWQKFDVSZMKPA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000186; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106443.txt b/BAFG/MSBNK-BAFG-CSL2311106443.txt index d73f5c3cee9..48536abe1f8 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106443.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106443.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CN2C(=NN=C2C(F)(F)F)CN1C(=O)CC(CC3=CC(=C(C=C3F)F)F)NS(=O)(=O)O CH$IUPAC: InChI=1S/C16H15F6N5O4S/c17-10-6-12(19)11(18)4-8(10)3-9(25-32(29,30)31)5-14(28)26-1-2-27-13(7-26)23-24-15(27)16(20,21)22/h4,6,9,25H,1-3,5,7H2,(H,29,30,31) CH$LINK: CAS 940002-57-3 CH$LINK: INCHIKEY AOWQKFDVSZMKPA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000186; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106444.txt b/BAFG/MSBNK-BAFG-CSL2311106444.txt index 4bc36273dae..97cc027fa2c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106444.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106444.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CN2C(=NN=C2C(F)(F)F)CN1C(=O)CC(CC3=CC(=C(C=C3F)F)F)NS(=O)(=O)O CH$IUPAC: InChI=1S/C16H15F6N5O4S/c17-10-6-12(19)11(18)4-8(10)3-9(25-32(29,30)31)5-14(28)26-1-2-27-13(7-26)23-24-15(27)16(20,21)22/h4,6,9,25H,1-3,5,7H2,(H,29,30,31) CH$LINK: CAS 940002-57-3 CH$LINK: INCHIKEY AOWQKFDVSZMKPA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000186; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106445.txt b/BAFG/MSBNK-BAFG-CSL2311106445.txt index 7add9177f89..0ff9fb2038e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106445.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106445.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[C@H](C)[C@@H]1[C@H](C=C[C@@]2(O1)C[C@@H]3C[C@H](O2)C/C=C(/[C@H]([C CH$IUPAC: InChI=1S/C48H72O14/c1-11-25(2)43-28(5)17-18-47(62-43)23-34-20-33(61-47)16-15-27(4)42(26(3)13-12-14-32-24-55-45-40(49)29(6)19-35(46(51)58-34)48(32,45)52)59-39-22-37(54-10)44(31(8)57-39)60-38-21-36(53-9)41(50)30(7)56-38/h12-15,17-19,25-26,28,30-31,33-45,49-50,52H,11,16,20-24H2,1-10H3/b13-12+,27-15+,32-14+/t25-,26-,28-,30-,31-,33+,34-,35-,36-,37-,38-,39-,40+,41-,42-,43+,44-,45+,47+,48+/m0/s1 CH$LINK: CAS 65195-55-3 CH$LINK: INCHIKEY RRZXIRBKKLTSOM-XPNPUAGNSA-N +CH$LINK: ChemOnt CHEMONTID:0000147; Organic compounds; Phenylpropanoids and polyketides; Macrolides and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106446.txt b/BAFG/MSBNK-BAFG-CSL2311106446.txt index a03512158d4..cd7f2b2ffa8 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106446.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106446.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[C@H](C)[C@@H]1[C@H](C=C[C@@]2(O1)C[C@@H]3C[C@H](O2)C/C=C(/[C@H]([C CH$IUPAC: InChI=1S/C48H72O14/c1-11-25(2)43-28(5)17-18-47(62-43)23-34-20-33(61-47)16-15-27(4)42(26(3)13-12-14-32-24-55-45-40(49)29(6)19-35(46(51)58-34)48(32,45)52)59-39-22-37(54-10)44(31(8)57-39)60-38-21-36(53-9)41(50)30(7)56-38/h12-15,17-19,25-26,28,30-31,33-45,49-50,52H,11,16,20-24H2,1-10H3/b13-12+,27-15+,32-14+/t25-,26-,28-,30-,31-,33+,34-,35-,36-,37-,38-,39-,40+,41-,42-,43+,44-,45+,47+,48+/m0/s1 CH$LINK: CAS 65195-55-3 CH$LINK: INCHIKEY RRZXIRBKKLTSOM-XPNPUAGNSA-N +CH$LINK: ChemOnt CHEMONTID:0000147; Organic compounds; Phenylpropanoids and polyketides; Macrolides and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106447.txt b/BAFG/MSBNK-BAFG-CSL2311106447.txt index 9b7a508c50c..5e0d20d5bf6 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106447.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106447.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@]2(O)C(=O CH$IUPAC: InChI=1S/C21H26O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-15,18,22,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1 CH$LINK: CAS 53-03-2 CH$LINK: INCHIKEY XOFYZVNMUHMLCC-ZPOLXVRWSA-N +CH$LINK: ChemOnt CHEMONTID:0001295; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Hydroxysteroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106448.txt b/BAFG/MSBNK-BAFG-CSL2311106448.txt index 3d4d2a467c3..c1316c447d6 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106448.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106448.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@]2(O)C(=O CH$IUPAC: InChI=1S/C21H26O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-15,18,22,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1 CH$LINK: CAS 53-03-2 CH$LINK: INCHIKEY XOFYZVNMUHMLCC-ZPOLXVRWSA-N +CH$LINK: ChemOnt CHEMONTID:0001295; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Hydroxysteroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106449.txt b/BAFG/MSBNK-BAFG-CSL2311106449.txt index 4d6576c6c0c..344d3782f53 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106449.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106449.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@]2(O)C(=O CH$IUPAC: InChI=1S/C21H26O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-15,18,22,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1 CH$LINK: CAS 53-03-2 CH$LINK: INCHIKEY XOFYZVNMUHMLCC-ZPOLXVRWSA-N +CH$LINK: ChemOnt CHEMONTID:0001295; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Hydroxysteroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106450.txt b/BAFG/MSBNK-BAFG-CSL2311106450.txt index db014f06fee..acb04cb481b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106450.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106450.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@]2(O)C(=O CH$IUPAC: InChI=1S/C21H26O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-15,18,22,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1 CH$LINK: CAS 53-03-2 CH$LINK: INCHIKEY XOFYZVNMUHMLCC-ZPOLXVRWSA-N +CH$LINK: ChemOnt CHEMONTID:0001295; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Hydroxysteroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106451.txt b/BAFG/MSBNK-BAFG-CSL2311106451.txt index 37ea758dc32..5ec8123a6a9 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106451.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106451.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@]2(O)C(=O CH$IUPAC: InChI=1S/C21H26O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-15,18,22,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1 CH$LINK: CAS 53-03-2 CH$LINK: INCHIKEY XOFYZVNMUHMLCC-ZPOLXVRWSA-N +CH$LINK: ChemOnt CHEMONTID:0001295; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Hydroxysteroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106452.txt b/BAFG/MSBNK-BAFG-CSL2311106452.txt index a1bfb6f405a..99959e3d0bf 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106452.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106452.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@]2(O)C(=O CH$IUPAC: InChI=1S/C21H26O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-15,18,22,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1 CH$LINK: CAS 53-03-2 CH$LINK: INCHIKEY XOFYZVNMUHMLCC-ZPOLXVRWSA-N +CH$LINK: ChemOnt CHEMONTID:0001295; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Hydroxysteroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106453.txt b/BAFG/MSBNK-BAFG-CSL2311106453.txt index ad4ab74ccdf..bd50d2000f0 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106453.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106453.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@]2(O)C(=O CH$IUPAC: InChI=1S/C21H26O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-15,18,22,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1 CH$LINK: CAS 53-03-2 CH$LINK: INCHIKEY XOFYZVNMUHMLCC-ZPOLXVRWSA-N +CH$LINK: ChemOnt CHEMONTID:0001295; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Hydroxysteroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106454.txt b/BAFG/MSBNK-BAFG-CSL2311106454.txt index 0c8a00550a4..90c70346945 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106454.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106454.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@]2(O)C(=O CH$IUPAC: InChI=1S/C21H26O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-15,18,22,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1 CH$LINK: CAS 53-03-2 CH$LINK: INCHIKEY XOFYZVNMUHMLCC-ZPOLXVRWSA-N +CH$LINK: ChemOnt CHEMONTID:0001295; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Hydroxysteroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106455.txt b/BAFG/MSBNK-BAFG-CSL2311106455.txt index 5dbf5e6c961..9032fa82cfc 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106455.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106455.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@]2(O)C(=O CH$IUPAC: InChI=1S/C21H26O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-15,18,22,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1 CH$LINK: CAS 53-03-2 CH$LINK: INCHIKEY XOFYZVNMUHMLCC-ZPOLXVRWSA-N +CH$LINK: ChemOnt CHEMONTID:0001295; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Hydroxysteroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106456.txt b/BAFG/MSBNK-BAFG-CSL2311106456.txt index edc87acbe99..b0609b15c58 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106456.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106456.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@]2(O)C(=O CH$IUPAC: InChI=1S/C21H26O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-15,18,22,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1 CH$LINK: CAS 53-03-2 CH$LINK: INCHIKEY XOFYZVNMUHMLCC-ZPOLXVRWSA-N +CH$LINK: ChemOnt CHEMONTID:0001295; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Hydroxysteroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106457.txt b/BAFG/MSBNK-BAFG-CSL2311106457.txt index a0ef4de6cbe..3598811930c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106457.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106457.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@]2(O)C(=O CH$IUPAC: InChI=1S/C21H26O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-15,18,22,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1 CH$LINK: CAS 53-03-2 CH$LINK: INCHIKEY XOFYZVNMUHMLCC-ZPOLXVRWSA-N +CH$LINK: ChemOnt CHEMONTID:0001295; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Hydroxysteroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106458.txt b/BAFG/MSBNK-BAFG-CSL2311106458.txt index 7c1e985c1a9..f63650ab13c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106458.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106458.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@]2(O)C(=O CH$IUPAC: InChI=1S/C21H26O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-15,18,22,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1 CH$LINK: CAS 53-03-2 CH$LINK: INCHIKEY XOFYZVNMUHMLCC-ZPOLXVRWSA-N +CH$LINK: ChemOnt CHEMONTID:0001295; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Hydroxysteroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106459.txt b/BAFG/MSBNK-BAFG-CSL2311106459.txt index 79104ec22d1..ae265fd5cf5 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106459.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106459.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@]2(O)C(=O CH$IUPAC: InChI=1S/C21H26O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-15,18,22,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1 CH$LINK: CAS 53-03-2 CH$LINK: INCHIKEY XOFYZVNMUHMLCC-ZPOLXVRWSA-N +CH$LINK: ChemOnt CHEMONTID:0001295; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Hydroxysteroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106460.txt b/BAFG/MSBNK-BAFG-CSL2311106460.txt index de0bad5332b..c1afa694e44 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106460.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106460.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@]2(O)C(=O CH$IUPAC: InChI=1S/C21H26O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-15,18,22,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1 CH$LINK: CAS 53-03-2 CH$LINK: INCHIKEY XOFYZVNMUHMLCC-ZPOLXVRWSA-N +CH$LINK: ChemOnt CHEMONTID:0001295; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Hydroxysteroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106461.txt b/BAFG/MSBNK-BAFG-CSL2311106461.txt index a3e0168604e..28461402bf7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106461.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106461.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@]2(O)C(=O CH$IUPAC: InChI=1S/C21H26O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-15,18,22,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1 CH$LINK: CAS 53-03-2 CH$LINK: INCHIKEY XOFYZVNMUHMLCC-ZPOLXVRWSA-N +CH$LINK: ChemOnt CHEMONTID:0001295; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Hydroxysteroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106462.txt b/BAFG/MSBNK-BAFG-CSL2311106462.txt index 37a9747af9b..585de0141df 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106462.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106462.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@]2(O)C(=O CH$IUPAC: InChI=1S/C21H26O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-15,18,22,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1 CH$LINK: CAS 53-03-2 CH$LINK: INCHIKEY XOFYZVNMUHMLCC-ZPOLXVRWSA-N +CH$LINK: ChemOnt CHEMONTID:0001295; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Hydroxysteroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106463.txt b/BAFG/MSBNK-BAFG-CSL2311106463.txt index 4256bd4fff8..136aa5faf84 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106463.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106463.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C/C=C/c1ccccc1)Cc2cccc3c2cccc3 CH$IUPAC: InChI=1S/C21H21N/c1-22(16-8-11-18-9-3-2-4-10-18)17-20-14-7-13-19-12-5-6-15-21(19)20/h2-15H,16-17H2,1H3/b11-8+ CH$LINK: CAS 65472-88-0 CH$LINK: INCHIKEY OZGNYLLQHRPOBR-DHZHZOJOSA-N +CH$LINK: ChemOnt CHEMONTID:0000023; Organic compounds; Benzenoids; Naphthalenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106464.txt b/BAFG/MSBNK-BAFG-CSL2311106464.txt index 1f94af6e633..1acadee41d4 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106464.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106464.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C/C=C/c1ccccc1)Cc2cccc3c2cccc3 CH$IUPAC: InChI=1S/C21H21N/c1-22(16-8-11-18-9-3-2-4-10-18)17-20-14-7-13-19-12-5-6-15-21(19)20/h2-15H,16-17H2,1H3/b11-8+ CH$LINK: CAS 65472-88-0 CH$LINK: INCHIKEY OZGNYLLQHRPOBR-DHZHZOJOSA-N +CH$LINK: ChemOnt CHEMONTID:0000023; Organic compounds; Benzenoids; Naphthalenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106465.txt b/BAFG/MSBNK-BAFG-CSL2311106465.txt index b6c6f4959d9..95827373878 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106465.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106465.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C/C=C/c1ccccc1)Cc2cccc3c2cccc3 CH$IUPAC: InChI=1S/C21H21N/c1-22(16-8-11-18-9-3-2-4-10-18)17-20-14-7-13-19-12-5-6-15-21(19)20/h2-15H,16-17H2,1H3/b11-8+ CH$LINK: CAS 65472-88-0 CH$LINK: INCHIKEY OZGNYLLQHRPOBR-DHZHZOJOSA-N +CH$LINK: ChemOnt CHEMONTID:0000023; Organic compounds; Benzenoids; Naphthalenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106466.txt b/BAFG/MSBNK-BAFG-CSL2311106466.txt index a3eb973a241..56ecf39f6a2 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106466.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106466.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C/C=C/c1ccccc1)Cc2cccc3c2cccc3 CH$IUPAC: InChI=1S/C21H21N/c1-22(16-8-11-18-9-3-2-4-10-18)17-20-14-7-13-19-12-5-6-15-21(19)20/h2-15H,16-17H2,1H3/b11-8+ CH$LINK: CAS 65472-88-0 CH$LINK: INCHIKEY OZGNYLLQHRPOBR-DHZHZOJOSA-N +CH$LINK: ChemOnt CHEMONTID:0000023; Organic compounds; Benzenoids; Naphthalenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106467.txt b/BAFG/MSBNK-BAFG-CSL2311106467.txt index 6b39bf8a35b..452ba397313 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106467.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106467.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C/C=C/c1ccccc1)Cc2cccc3c2cccc3 CH$IUPAC: InChI=1S/C21H21N/c1-22(16-8-11-18-9-3-2-4-10-18)17-20-14-7-13-19-12-5-6-15-21(19)20/h2-15H,16-17H2,1H3/b11-8+ CH$LINK: CAS 65472-88-0 CH$LINK: INCHIKEY OZGNYLLQHRPOBR-DHZHZOJOSA-N +CH$LINK: ChemOnt CHEMONTID:0000023; Organic compounds; Benzenoids; Naphthalenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106468.txt b/BAFG/MSBNK-BAFG-CSL2311106468.txt index 23522d5ff26..1cdd303a778 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106468.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106468.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C/C=C/c1ccccc1)Cc2cccc3c2cccc3 CH$IUPAC: InChI=1S/C21H21N/c1-22(16-8-11-18-9-3-2-4-10-18)17-20-14-7-13-19-12-5-6-15-21(19)20/h2-15H,16-17H2,1H3/b11-8+ CH$LINK: CAS 65472-88-0 CH$LINK: INCHIKEY OZGNYLLQHRPOBR-DHZHZOJOSA-N +CH$LINK: ChemOnt CHEMONTID:0000023; Organic compounds; Benzenoids; Naphthalenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106469.txt b/BAFG/MSBNK-BAFG-CSL2311106469.txt index 39794479186..2e15a2af0ef 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106469.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106469.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C/C=C/c1ccccc1)Cc2cccc3c2cccc3 CH$IUPAC: InChI=1S/C21H21N/c1-22(16-8-11-18-9-3-2-4-10-18)17-20-14-7-13-19-12-5-6-15-21(19)20/h2-15H,16-17H2,1H3/b11-8+ CH$LINK: CAS 65472-88-0 CH$LINK: INCHIKEY OZGNYLLQHRPOBR-DHZHZOJOSA-N +CH$LINK: ChemOnt CHEMONTID:0000023; Organic compounds; Benzenoids; Naphthalenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106470.txt b/BAFG/MSBNK-BAFG-CSL2311106470.txt index 8141a33d796..c5f31dbab24 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106470.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106470.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C/C=C/c1ccccc1)Cc2cccc3c2cccc3 CH$IUPAC: InChI=1S/C21H21N/c1-22(16-8-11-18-9-3-2-4-10-18)17-20-14-7-13-19-12-5-6-15-21(19)20/h2-15H,16-17H2,1H3/b11-8+ CH$LINK: CAS 65472-88-0 CH$LINK: INCHIKEY OZGNYLLQHRPOBR-DHZHZOJOSA-N +CH$LINK: ChemOnt CHEMONTID:0000023; Organic compounds; Benzenoids; Naphthalenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106471.txt b/BAFG/MSBNK-BAFG-CSL2311106471.txt index 285041d1ba9..391c79a7606 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106471.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106471.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C/C=C/c1ccccc1)Cc2cccc3c2cccc3 CH$IUPAC: InChI=1S/C21H21N/c1-22(16-8-11-18-9-3-2-4-10-18)17-20-14-7-13-19-12-5-6-15-21(19)20/h2-15H,16-17H2,1H3/b11-8+ CH$LINK: CAS 65472-88-0 CH$LINK: INCHIKEY OZGNYLLQHRPOBR-DHZHZOJOSA-N +CH$LINK: ChemOnt CHEMONTID:0000023; Organic compounds; Benzenoids; Naphthalenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106472.txt b/BAFG/MSBNK-BAFG-CSL2311106472.txt index 212aaf0ad9b..2e00f331a8b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106472.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106472.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C/C=C/c1ccccc1)Cc2cccc3c2cccc3 CH$IUPAC: InChI=1S/C21H21N/c1-22(16-8-11-18-9-3-2-4-10-18)17-20-14-7-13-19-12-5-6-15-21(19)20/h2-15H,16-17H2,1H3/b11-8+ CH$LINK: CAS 65472-88-0 CH$LINK: INCHIKEY OZGNYLLQHRPOBR-DHZHZOJOSA-N +CH$LINK: ChemOnt CHEMONTID:0000023; Organic compounds; Benzenoids; Naphthalenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106473.txt b/BAFG/MSBNK-BAFG-CSL2311106473.txt index ba6aff95098..dc1e048c80d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106473.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106473.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C/C=C/c1ccccc1)Cc2cccc3c2cccc3 CH$IUPAC: InChI=1S/C21H21N/c1-22(16-8-11-18-9-3-2-4-10-18)17-20-14-7-13-19-12-5-6-15-21(19)20/h2-15H,16-17H2,1H3/b11-8+ CH$LINK: CAS 65472-88-0 CH$LINK: INCHIKEY OZGNYLLQHRPOBR-DHZHZOJOSA-N +CH$LINK: ChemOnt CHEMONTID:0000023; Organic compounds; Benzenoids; Naphthalenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106474.txt b/BAFG/MSBNK-BAFG-CSL2311106474.txt index 697622b57d9..f2c12d8c361 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106474.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106474.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C/C=C/c1ccccc1)Cc2cccc3c2cccc3 CH$IUPAC: InChI=1S/C21H21N/c1-22(16-8-11-18-9-3-2-4-10-18)17-20-14-7-13-19-12-5-6-15-21(19)20/h2-15H,16-17H2,1H3/b11-8+ CH$LINK: CAS 65472-88-0 CH$LINK: INCHIKEY OZGNYLLQHRPOBR-DHZHZOJOSA-N +CH$LINK: ChemOnt CHEMONTID:0000023; Organic compounds; Benzenoids; Naphthalenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106475.txt b/BAFG/MSBNK-BAFG-CSL2311106475.txt index 1323af88760..618d4a1a4bc 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106475.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106475.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C/C=C/c1ccccc1)Cc2cccc3c2cccc3 CH$IUPAC: InChI=1S/C21H21N/c1-22(16-8-11-18-9-3-2-4-10-18)17-20-14-7-13-19-12-5-6-15-21(19)20/h2-15H,16-17H2,1H3/b11-8+ CH$LINK: CAS 65472-88-0 CH$LINK: INCHIKEY OZGNYLLQHRPOBR-DHZHZOJOSA-N +CH$LINK: ChemOnt CHEMONTID:0000023; Organic compounds; Benzenoids; Naphthalenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106476.txt b/BAFG/MSBNK-BAFG-CSL2311106476.txt index c5c7c3288a0..ff7a705c225 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106476.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106476.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C/C=C/c1ccccc1)Cc2cccc3c2cccc3 CH$IUPAC: InChI=1S/C21H21N/c1-22(16-8-11-18-9-3-2-4-10-18)17-20-14-7-13-19-12-5-6-15-21(19)20/h2-15H,16-17H2,1H3/b11-8+ CH$LINK: CAS 65472-88-0 CH$LINK: INCHIKEY OZGNYLLQHRPOBR-DHZHZOJOSA-N +CH$LINK: ChemOnt CHEMONTID:0000023; Organic compounds; Benzenoids; Naphthalenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106477.txt b/BAFG/MSBNK-BAFG-CSL2311106477.txt index 203edb9c0ee..bb1f93a8603 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106477.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106477.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C/C=C/c1ccccc1)Cc2cccc3c2cccc3 CH$IUPAC: InChI=1S/C21H21N/c1-22(16-8-11-18-9-3-2-4-10-18)17-20-14-7-13-19-12-5-6-15-21(19)20/h2-15H,16-17H2,1H3/b11-8+ CH$LINK: CAS 65472-88-0 CH$LINK: INCHIKEY OZGNYLLQHRPOBR-DHZHZOJOSA-N +CH$LINK: ChemOnt CHEMONTID:0000023; Organic compounds; Benzenoids; Naphthalenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106478.txt b/BAFG/MSBNK-BAFG-CSL2311106478.txt index dbbbc5d9e27..bcad8f18a91 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106478.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106478.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C/C=C/c1ccccc1)Cc2cccc3c2cccc3 CH$IUPAC: InChI=1S/C21H21N/c1-22(16-8-11-18-9-3-2-4-10-18)17-20-14-7-13-19-12-5-6-15-21(19)20/h2-15H,16-17H2,1H3/b11-8+ CH$LINK: CAS 65472-88-0 CH$LINK: INCHIKEY OZGNYLLQHRPOBR-DHZHZOJOSA-N +CH$LINK: ChemOnt CHEMONTID:0000023; Organic compounds; Benzenoids; Naphthalenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106493.txt b/BAFG/MSBNK-BAFG-CSL2311106493.txt index 2c3cd888dc4..9da0f96fcab 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106493.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106493.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1C(C(CC(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C( CH$IUPAC: InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3 CH$LINK: CAS 56420-45-2 CH$LINK: INCHIKEY AOJJSUZBOXZQNB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002106; Organic compounds; Phenylpropanoids and polyketides; Anthracyclines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106494.txt b/BAFG/MSBNK-BAFG-CSL2311106494.txt index 1bc0131b504..b12fa0432c5 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106494.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106494.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1C(C(CC(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C( CH$IUPAC: InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3 CH$LINK: CAS 56420-45-2 CH$LINK: INCHIKEY AOJJSUZBOXZQNB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002106; Organic compounds; Phenylpropanoids and polyketides; Anthracyclines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106495.txt b/BAFG/MSBNK-BAFG-CSL2311106495.txt index 0b08ee1d9f1..40af8d18f19 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106495.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106495.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1C(C(CC(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C( CH$IUPAC: InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3 CH$LINK: CAS 56420-45-2 CH$LINK: INCHIKEY AOJJSUZBOXZQNB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002106; Organic compounds; Phenylpropanoids and polyketides; Anthracyclines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106496.txt b/BAFG/MSBNK-BAFG-CSL2311106496.txt index 512b55a031f..53c6bd4ea51 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106496.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106496.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1C(C(CC(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C( CH$IUPAC: InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3 CH$LINK: CAS 56420-45-2 CH$LINK: INCHIKEY AOJJSUZBOXZQNB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002106; Organic compounds; Phenylpropanoids and polyketides; Anthracyclines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106497.txt b/BAFG/MSBNK-BAFG-CSL2311106497.txt index 86fc8d6ff92..81cecb4701c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106497.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106497.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1C(C(CC(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C( CH$IUPAC: InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3 CH$LINK: CAS 56420-45-2 CH$LINK: INCHIKEY AOJJSUZBOXZQNB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002106; Organic compounds; Phenylpropanoids and polyketides; Anthracyclines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106498.txt b/BAFG/MSBNK-BAFG-CSL2311106498.txt index 26be3395de0..8fcccfbdb24 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106498.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106498.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1C(C(CC(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C( CH$IUPAC: InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3 CH$LINK: CAS 56420-45-2 CH$LINK: INCHIKEY AOJJSUZBOXZQNB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002106; Organic compounds; Phenylpropanoids and polyketides; Anthracyclines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106499.txt b/BAFG/MSBNK-BAFG-CSL2311106499.txt index 73cd6aa5d78..135283a4306 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106499.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106499.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1C(C(CC(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C( CH$IUPAC: InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3 CH$LINK: CAS 56420-45-2 CH$LINK: INCHIKEY AOJJSUZBOXZQNB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002106; Organic compounds; Phenylpropanoids and polyketides; Anthracyclines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106500.txt b/BAFG/MSBNK-BAFG-CSL2311106500.txt index acec1ada8a7..9448bbd15a6 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106500.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106500.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1C(C(CC(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C( CH$IUPAC: InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3 CH$LINK: CAS 56420-45-2 CH$LINK: INCHIKEY AOJJSUZBOXZQNB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002106; Organic compounds; Phenylpropanoids and polyketides; Anthracyclines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106501.txt b/BAFG/MSBNK-BAFG-CSL2311106501.txt index 6105ef3b7eb..be408315d34 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106501.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106501.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1C(C(CC(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C( CH$IUPAC: InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3 CH$LINK: CAS 56420-45-2 CH$LINK: INCHIKEY AOJJSUZBOXZQNB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002106; Organic compounds; Phenylpropanoids and polyketides; Anthracyclines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106502.txt b/BAFG/MSBNK-BAFG-CSL2311106502.txt index cdaf587b9b6..f21fab40468 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106502.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106502.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1C(C(CC(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C( CH$IUPAC: InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3 CH$LINK: CAS 56420-45-2 CH$LINK: INCHIKEY AOJJSUZBOXZQNB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002106; Organic compounds; Phenylpropanoids and polyketides; Anthracyclines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106503.txt b/BAFG/MSBNK-BAFG-CSL2311106503.txt index 7880256e3cd..01d8eef736e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106503.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106503.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1C(C(CC(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C( CH$IUPAC: InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3 CH$LINK: CAS 56420-45-2 CH$LINK: INCHIKEY AOJJSUZBOXZQNB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002106; Organic compounds; Phenylpropanoids and polyketides; Anthracyclines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106504.txt b/BAFG/MSBNK-BAFG-CSL2311106504.txt index 680443e7f3b..0a5228d4bbc 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106504.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106504.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1C(C(CC(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C( CH$IUPAC: InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3 CH$LINK: CAS 56420-45-2 CH$LINK: INCHIKEY AOJJSUZBOXZQNB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002106; Organic compounds; Phenylpropanoids and polyketides; Anthracyclines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106505.txt b/BAFG/MSBNK-BAFG-CSL2311106505.txt index e1fb2d837fc..c4ec5afe0c9 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106505.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106505.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1C(C(CC(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C( CH$IUPAC: InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3 CH$LINK: CAS 56420-45-2 CH$LINK: INCHIKEY AOJJSUZBOXZQNB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002106; Organic compounds; Phenylpropanoids and polyketides; Anthracyclines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106506.txt b/BAFG/MSBNK-BAFG-CSL2311106506.txt index 108560127a6..0aed6be127d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106506.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106506.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1C(C(CC(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C( CH$IUPAC: InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3 CH$LINK: CAS 56420-45-2 CH$LINK: INCHIKEY AOJJSUZBOXZQNB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002106; Organic compounds; Phenylpropanoids and polyketides; Anthracyclines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106507.txt b/BAFG/MSBNK-BAFG-CSL2311106507.txt index 1edb26ffab3..99dc1f0da19 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106507.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106507.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1C(C(CC(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C( CH$IUPAC: InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3 CH$LINK: CAS 56420-45-2 CH$LINK: INCHIKEY AOJJSUZBOXZQNB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002106; Organic compounds; Phenylpropanoids and polyketides; Anthracyclines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106508.txt b/BAFG/MSBNK-BAFG-CSL2311106508.txt index cdec8dbd9af..82961b11911 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106508.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106508.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1C(C(CC(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C( CH$IUPAC: InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3 CH$LINK: CAS 56420-45-2 CH$LINK: INCHIKEY AOJJSUZBOXZQNB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002106; Organic compounds; Phenylpropanoids and polyketides; Anthracyclines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106509.txt b/BAFG/MSBNK-BAFG-CSL2311106509.txt index ba304107ea1..0304673b62f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106509.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106509.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NCC(O)COc1cccc2[nH]c3ccccc3c12 CH$IUPAC: InChI=1S/C18H22N2O2/c1-12(2)19-10-13(21)11-22-17-9-5-8-16-18(17)14-6-3-4-7-15(14)20-16/h3-9,12-13,19-21H,10-11H2,1-2H3 CH$LINK: CAS 57775-29-8 CH$LINK: INCHIKEY BQXQGZPYHWWCEB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000210; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Carbazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106510.txt b/BAFG/MSBNK-BAFG-CSL2311106510.txt index c770b38d525..a80b463cb53 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106510.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106510.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NCC(O)COc1cccc2[nH]c3ccccc3c12 CH$IUPAC: InChI=1S/C18H22N2O2/c1-12(2)19-10-13(21)11-22-17-9-5-8-16-18(17)14-6-3-4-7-15(14)20-16/h3-9,12-13,19-21H,10-11H2,1-2H3 CH$LINK: CAS 57775-29-8 CH$LINK: INCHIKEY BQXQGZPYHWWCEB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000210; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Carbazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106511.txt b/BAFG/MSBNK-BAFG-CSL2311106511.txt index c306cb334a9..a93d465c3c4 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106511.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106511.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NCC(O)COc1cccc2[nH]c3ccccc3c12 CH$IUPAC: InChI=1S/C18H22N2O2/c1-12(2)19-10-13(21)11-22-17-9-5-8-16-18(17)14-6-3-4-7-15(14)20-16/h3-9,12-13,19-21H,10-11H2,1-2H3 CH$LINK: CAS 57775-29-8 CH$LINK: INCHIKEY BQXQGZPYHWWCEB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000210; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Carbazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106512.txt b/BAFG/MSBNK-BAFG-CSL2311106512.txt index 269e281ef5d..e67c7e61683 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106512.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106512.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NCC(O)COc1cccc2[nH]c3ccccc3c12 CH$IUPAC: InChI=1S/C18H22N2O2/c1-12(2)19-10-13(21)11-22-17-9-5-8-16-18(17)14-6-3-4-7-15(14)20-16/h3-9,12-13,19-21H,10-11H2,1-2H3 CH$LINK: CAS 57775-29-8 CH$LINK: INCHIKEY BQXQGZPYHWWCEB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000210; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Carbazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106513.txt b/BAFG/MSBNK-BAFG-CSL2311106513.txt index 04fd311b197..13caa220124 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106513.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106513.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NCC(O)COc1cccc2[nH]c3ccccc3c12 CH$IUPAC: InChI=1S/C18H22N2O2/c1-12(2)19-10-13(21)11-22-17-9-5-8-16-18(17)14-6-3-4-7-15(14)20-16/h3-9,12-13,19-21H,10-11H2,1-2H3 CH$LINK: CAS 57775-29-8 CH$LINK: INCHIKEY BQXQGZPYHWWCEB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000210; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Carbazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106514.txt b/BAFG/MSBNK-BAFG-CSL2311106514.txt index 45155646376..976d607a3b2 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106514.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106514.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NCC(O)COc1cccc2[nH]c3ccccc3c12 CH$IUPAC: InChI=1S/C18H22N2O2/c1-12(2)19-10-13(21)11-22-17-9-5-8-16-18(17)14-6-3-4-7-15(14)20-16/h3-9,12-13,19-21H,10-11H2,1-2H3 CH$LINK: CAS 57775-29-8 CH$LINK: INCHIKEY BQXQGZPYHWWCEB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000210; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Carbazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106515.txt b/BAFG/MSBNK-BAFG-CSL2311106515.txt index 057f0022a2e..2896a08c163 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106515.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106515.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NCC(O)COc1cccc2[nH]c3ccccc3c12 CH$IUPAC: InChI=1S/C18H22N2O2/c1-12(2)19-10-13(21)11-22-17-9-5-8-16-18(17)14-6-3-4-7-15(14)20-16/h3-9,12-13,19-21H,10-11H2,1-2H3 CH$LINK: CAS 57775-29-8 CH$LINK: INCHIKEY BQXQGZPYHWWCEB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000210; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Carbazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106516.txt b/BAFG/MSBNK-BAFG-CSL2311106516.txt index 2bc94447f5e..7dfa0226219 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106516.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106516.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NCC(O)COc1cccc2[nH]c3ccccc3c12 CH$IUPAC: InChI=1S/C18H22N2O2/c1-12(2)19-10-13(21)11-22-17-9-5-8-16-18(17)14-6-3-4-7-15(14)20-16/h3-9,12-13,19-21H,10-11H2,1-2H3 CH$LINK: CAS 57775-29-8 CH$LINK: INCHIKEY BQXQGZPYHWWCEB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000210; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Carbazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106517.txt b/BAFG/MSBNK-BAFG-CSL2311106517.txt index 7a10994c104..5e50f6113e6 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106517.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106517.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NCC(O)COc1cccc2[nH]c3ccccc3c12 CH$IUPAC: InChI=1S/C18H22N2O2/c1-12(2)19-10-13(21)11-22-17-9-5-8-16-18(17)14-6-3-4-7-15(14)20-16/h3-9,12-13,19-21H,10-11H2,1-2H3 CH$LINK: CAS 57775-29-8 CH$LINK: INCHIKEY BQXQGZPYHWWCEB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000210; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Carbazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106518.txt b/BAFG/MSBNK-BAFG-CSL2311106518.txt index 1942cca9090..5109ff6b24e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106518.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106518.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NCC(O)COc1cccc2[nH]c3ccccc3c12 CH$IUPAC: InChI=1S/C18H22N2O2/c1-12(2)19-10-13(21)11-22-17-9-5-8-16-18(17)14-6-3-4-7-15(14)20-16/h3-9,12-13,19-21H,10-11H2,1-2H3 CH$LINK: CAS 57775-29-8 CH$LINK: INCHIKEY BQXQGZPYHWWCEB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000210; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Carbazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106519.txt b/BAFG/MSBNK-BAFG-CSL2311106519.txt index f08e20e1ca2..ae2de9fdf99 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106519.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106519.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NCC(O)COc1cccc2[nH]c3ccccc3c12 CH$IUPAC: InChI=1S/C18H22N2O2/c1-12(2)19-10-13(21)11-22-17-9-5-8-16-18(17)14-6-3-4-7-15(14)20-16/h3-9,12-13,19-21H,10-11H2,1-2H3 CH$LINK: CAS 57775-29-8 CH$LINK: INCHIKEY BQXQGZPYHWWCEB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000210; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Carbazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106520.txt b/BAFG/MSBNK-BAFG-CSL2311106520.txt index dd124408b56..1574595ffb8 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106520.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106520.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NCC(O)COc1cccc2[nH]c3ccccc3c12 CH$IUPAC: InChI=1S/C18H22N2O2/c1-12(2)19-10-13(21)11-22-17-9-5-8-16-18(17)14-6-3-4-7-15(14)20-16/h3-9,12-13,19-21H,10-11H2,1-2H3 CH$LINK: CAS 57775-29-8 CH$LINK: INCHIKEY BQXQGZPYHWWCEB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000210; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Carbazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106521.txt b/BAFG/MSBNK-BAFG-CSL2311106521.txt index 2bf877cbd4b..f4ec09f37ab 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106521.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106521.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NCC(O)COc1cccc2[nH]c3ccccc3c12 CH$IUPAC: InChI=1S/C18H22N2O2/c1-12(2)19-10-13(21)11-22-17-9-5-8-16-18(17)14-6-3-4-7-15(14)20-16/h3-9,12-13,19-21H,10-11H2,1-2H3 CH$LINK: CAS 57775-29-8 CH$LINK: INCHIKEY BQXQGZPYHWWCEB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000210; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Carbazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106522.txt b/BAFG/MSBNK-BAFG-CSL2311106522.txt index 6645981bbee..336509045eb 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106522.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106522.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NCC(O)COc1cccc2[nH]c3ccccc3c12 CH$IUPAC: InChI=1S/C18H22N2O2/c1-12(2)19-10-13(21)11-22-17-9-5-8-16-18(17)14-6-3-4-7-15(14)20-16/h3-9,12-13,19-21H,10-11H2,1-2H3 CH$LINK: CAS 57775-29-8 CH$LINK: INCHIKEY BQXQGZPYHWWCEB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000210; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Carbazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106523.txt b/BAFG/MSBNK-BAFG-CSL2311106523.txt index dc3c657d431..d0656e0209f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106523.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106523.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NCC(O)COc1cccc2[nH]c3ccccc3c12 CH$IUPAC: InChI=1S/C18H22N2O2/c1-12(2)19-10-13(21)11-22-17-9-5-8-16-18(17)14-6-3-4-7-15(14)20-16/h3-9,12-13,19-21H,10-11H2,1-2H3 CH$LINK: CAS 57775-29-8 CH$LINK: INCHIKEY BQXQGZPYHWWCEB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000210; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Carbazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106524.txt b/BAFG/MSBNK-BAFG-CSL2311106524.txt index e3424c7632c..0d12238e986 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106524.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106524.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NCC(O)COc1cccc2[nH]c3ccccc3c12 CH$IUPAC: InChI=1S/C18H22N2O2/c1-12(2)19-10-13(21)11-22-17-9-5-8-16-18(17)14-6-3-4-7-15(14)20-16/h3-9,12-13,19-21H,10-11H2,1-2H3 CH$LINK: CAS 57775-29-8 CH$LINK: INCHIKEY BQXQGZPYHWWCEB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000210; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Carbazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106525.txt b/BAFG/MSBNK-BAFG-CSL2311106525.txt index 7d5457f2257..e95a06c102b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106525.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106525.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC[P](=O)(CCCC)CCCC CH$IUPAC: InChI=1S/C12H27OP/c1-4-7-10-14(13,11-8-5-2)12-9-6-3/h4-12H2,1-3H3 CH$LINK: CAS 814-29-9 CH$LINK: INCHIKEY MNZAKDODWSQONA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001309; Organic compounds; Organophosphorus compounds; Organic phosphines and derivatives; Organophosphine oxides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106526.txt b/BAFG/MSBNK-BAFG-CSL2311106526.txt index 27542b8dd79..74b6786cf72 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106526.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106526.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC[P](=O)(CCCC)CCCC CH$IUPAC: InChI=1S/C12H27OP/c1-4-7-10-14(13,11-8-5-2)12-9-6-3/h4-12H2,1-3H3 CH$LINK: CAS 814-29-9 CH$LINK: INCHIKEY MNZAKDODWSQONA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001309; Organic compounds; Organophosphorus compounds; Organic phosphines and derivatives; Organophosphine oxides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106527.txt b/BAFG/MSBNK-BAFG-CSL2311106527.txt index 2d4b21f2e00..b1e3a37de6c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106527.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106527.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC[P](=O)(CCCC)CCCC CH$IUPAC: InChI=1S/C12H27OP/c1-4-7-10-14(13,11-8-5-2)12-9-6-3/h4-12H2,1-3H3 CH$LINK: CAS 814-29-9 CH$LINK: INCHIKEY MNZAKDODWSQONA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001309; Organic compounds; Organophosphorus compounds; Organic phosphines and derivatives; Organophosphine oxides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106528.txt b/BAFG/MSBNK-BAFG-CSL2311106528.txt index 270925f23ae..85bf7ec4863 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106528.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106528.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC[P](=O)(CCCC)CCCC CH$IUPAC: InChI=1S/C12H27OP/c1-4-7-10-14(13,11-8-5-2)12-9-6-3/h4-12H2,1-3H3 CH$LINK: CAS 814-29-9 CH$LINK: INCHIKEY MNZAKDODWSQONA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001309; Organic compounds; Organophosphorus compounds; Organic phosphines and derivatives; Organophosphine oxides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106529.txt b/BAFG/MSBNK-BAFG-CSL2311106529.txt index 288d1c34544..64717457bd0 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106529.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106529.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC[P](=O)(CCCC)CCCC CH$IUPAC: InChI=1S/C12H27OP/c1-4-7-10-14(13,11-8-5-2)12-9-6-3/h4-12H2,1-3H3 CH$LINK: CAS 814-29-9 CH$LINK: INCHIKEY MNZAKDODWSQONA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001309; Organic compounds; Organophosphorus compounds; Organic phosphines and derivatives; Organophosphine oxides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106530.txt b/BAFG/MSBNK-BAFG-CSL2311106530.txt index 9597f279802..fd6914d9a55 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106530.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106530.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC[P](=O)(CCCC)CCCC CH$IUPAC: InChI=1S/C12H27OP/c1-4-7-10-14(13,11-8-5-2)12-9-6-3/h4-12H2,1-3H3 CH$LINK: CAS 814-29-9 CH$LINK: INCHIKEY MNZAKDODWSQONA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001309; Organic compounds; Organophosphorus compounds; Organic phosphines and derivatives; Organophosphine oxides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106531.txt b/BAFG/MSBNK-BAFG-CSL2311106531.txt index a8f14cfe659..130962750a6 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106531.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106531.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC[P](=O)(CCCC)CCCC CH$IUPAC: InChI=1S/C12H27OP/c1-4-7-10-14(13,11-8-5-2)12-9-6-3/h4-12H2,1-3H3 CH$LINK: CAS 814-29-9 CH$LINK: INCHIKEY MNZAKDODWSQONA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001309; Organic compounds; Organophosphorus compounds; Organic phosphines and derivatives; Organophosphine oxides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106532.txt b/BAFG/MSBNK-BAFG-CSL2311106532.txt index f8df973425b..b2a866fe8bd 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106532.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106532.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC[P](=O)(CCCC)CCCC CH$IUPAC: InChI=1S/C12H27OP/c1-4-7-10-14(13,11-8-5-2)12-9-6-3/h4-12H2,1-3H3 CH$LINK: CAS 814-29-9 CH$LINK: INCHIKEY MNZAKDODWSQONA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001309; Organic compounds; Organophosphorus compounds; Organic phosphines and derivatives; Organophosphine oxides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106533.txt b/BAFG/MSBNK-BAFG-CSL2311106533.txt index b88ae2c5974..8ae2b6dbed6 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106533.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106533.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC[P](=O)(CCCC)CCCC CH$IUPAC: InChI=1S/C12H27OP/c1-4-7-10-14(13,11-8-5-2)12-9-6-3/h4-12H2,1-3H3 CH$LINK: CAS 814-29-9 CH$LINK: INCHIKEY MNZAKDODWSQONA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001309; Organic compounds; Organophosphorus compounds; Organic phosphines and derivatives; Organophosphine oxides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106534.txt b/BAFG/MSBNK-BAFG-CSL2311106534.txt index b5791b34a38..a5dca0823f6 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106534.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106534.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC[P](=O)(CCCC)CCCC CH$IUPAC: InChI=1S/C12H27OP/c1-4-7-10-14(13,11-8-5-2)12-9-6-3/h4-12H2,1-3H3 CH$LINK: CAS 814-29-9 CH$LINK: INCHIKEY MNZAKDODWSQONA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001309; Organic compounds; Organophosphorus compounds; Organic phosphines and derivatives; Organophosphine oxides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106535.txt b/BAFG/MSBNK-BAFG-CSL2311106535.txt index a8a8f8b1b1f..ebabfbc466a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106535.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106535.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC[P](=O)(CCCC)CCCC CH$IUPAC: InChI=1S/C12H27OP/c1-4-7-10-14(13,11-8-5-2)12-9-6-3/h4-12H2,1-3H3 CH$LINK: CAS 814-29-9 CH$LINK: INCHIKEY MNZAKDODWSQONA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001309; Organic compounds; Organophosphorus compounds; Organic phosphines and derivatives; Organophosphine oxides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106536.txt b/BAFG/MSBNK-BAFG-CSL2311106536.txt index 739c76c1880..fdc6a4eb94a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106536.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106536.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC[P](=O)(CCCC)CCCC CH$IUPAC: InChI=1S/C12H27OP/c1-4-7-10-14(13,11-8-5-2)12-9-6-3/h4-12H2,1-3H3 CH$LINK: CAS 814-29-9 CH$LINK: INCHIKEY MNZAKDODWSQONA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001309; Organic compounds; Organophosphorus compounds; Organic phosphines and derivatives; Organophosphine oxides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106537.txt b/BAFG/MSBNK-BAFG-CSL2311106537.txt index 570c3112288..fb427ce1f58 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106537.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106537.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC[P](=O)(CCCC)CCCC CH$IUPAC: InChI=1S/C12H27OP/c1-4-7-10-14(13,11-8-5-2)12-9-6-3/h4-12H2,1-3H3 CH$LINK: CAS 814-29-9 CH$LINK: INCHIKEY MNZAKDODWSQONA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001309; Organic compounds; Organophosphorus compounds; Organic phosphines and derivatives; Organophosphine oxides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106538.txt b/BAFG/MSBNK-BAFG-CSL2311106538.txt index 20a208b470d..a1da4356287 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106538.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106538.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC[P](=O)(CCCC)CCCC CH$IUPAC: InChI=1S/C12H27OP/c1-4-7-10-14(13,11-8-5-2)12-9-6-3/h4-12H2,1-3H3 CH$LINK: CAS 814-29-9 CH$LINK: INCHIKEY MNZAKDODWSQONA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001309; Organic compounds; Organophosphorus compounds; Organic phosphines and derivatives; Organophosphine oxides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106539.txt b/BAFG/MSBNK-BAFG-CSL2311106539.txt index e98b9e24514..8a12c302b81 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106539.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106539.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC[P](=O)(CCCC)CCCC CH$IUPAC: InChI=1S/C12H27OP/c1-4-7-10-14(13,11-8-5-2)12-9-6-3/h4-12H2,1-3H3 CH$LINK: CAS 814-29-9 CH$LINK: INCHIKEY MNZAKDODWSQONA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001309; Organic compounds; Organophosphorus compounds; Organic phosphines and derivatives; Organophosphine oxides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106540.txt b/BAFG/MSBNK-BAFG-CSL2311106540.txt index 2df4c93202e..b8e40ee1eb3 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106540.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106540.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC[P](=O)(CCCC)CCCC CH$IUPAC: InChI=1S/C12H27OP/c1-4-7-10-14(13,11-8-5-2)12-9-6-3/h4-12H2,1-3H3 CH$LINK: CAS 814-29-9 CH$LINK: INCHIKEY MNZAKDODWSQONA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001309; Organic compounds; Organophosphorus compounds; Organic phosphines and derivatives; Organophosphine oxides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106541.txt b/BAFG/MSBNK-BAFG-CSL2311106541.txt index 6efc31e9c83..e5de343d3b3 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106541.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106541.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)C(c1ccccc1Cl)N2CCc3c(ccs3)C2 CH$IUPAC: InChI=1S/C16H16ClNO2S/c1-20-16(19)15(12-4-2-3-5-13(12)17)18-8-6-14-11(10-18)7-9-21-14/h2-5,7,9,15H,6,8,10H2,1H3 CH$LINK: CAS 90055-48-4 CH$LINK: INCHIKEY GKTWGGQPFAXNFI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106542.txt b/BAFG/MSBNK-BAFG-CSL2311106542.txt index 4c54c934f9d..c23c81303bc 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106542.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106542.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)C(c1ccccc1Cl)N2CCc3c(ccs3)C2 CH$IUPAC: InChI=1S/C16H16ClNO2S/c1-20-16(19)15(12-4-2-3-5-13(12)17)18-8-6-14-11(10-18)7-9-21-14/h2-5,7,9,15H,6,8,10H2,1H3 CH$LINK: CAS 90055-48-4 CH$LINK: INCHIKEY GKTWGGQPFAXNFI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106543.txt b/BAFG/MSBNK-BAFG-CSL2311106543.txt index 0ee191b9df5..dd6fb10a803 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106543.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106543.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)C(c1ccccc1Cl)N2CCc3c(ccs3)C2 CH$IUPAC: InChI=1S/C16H16ClNO2S/c1-20-16(19)15(12-4-2-3-5-13(12)17)18-8-6-14-11(10-18)7-9-21-14/h2-5,7,9,15H,6,8,10H2,1H3 CH$LINK: CAS 90055-48-4 CH$LINK: INCHIKEY GKTWGGQPFAXNFI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106544.txt b/BAFG/MSBNK-BAFG-CSL2311106544.txt index 1b9be96e6cf..9e94c2b25c3 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106544.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106544.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)C(c1ccccc1Cl)N2CCc3c(ccs3)C2 CH$IUPAC: InChI=1S/C16H16ClNO2S/c1-20-16(19)15(12-4-2-3-5-13(12)17)18-8-6-14-11(10-18)7-9-21-14/h2-5,7,9,15H,6,8,10H2,1H3 CH$LINK: CAS 90055-48-4 CH$LINK: INCHIKEY GKTWGGQPFAXNFI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106545.txt b/BAFG/MSBNK-BAFG-CSL2311106545.txt index c11b1a72b8d..3a615f7d851 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106545.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106545.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)C(c1ccccc1Cl)N2CCc3c(ccs3)C2 CH$IUPAC: InChI=1S/C16H16ClNO2S/c1-20-16(19)15(12-4-2-3-5-13(12)17)18-8-6-14-11(10-18)7-9-21-14/h2-5,7,9,15H,6,8,10H2,1H3 CH$LINK: CAS 90055-48-4 CH$LINK: INCHIKEY GKTWGGQPFAXNFI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106546.txt b/BAFG/MSBNK-BAFG-CSL2311106546.txt index 035e2854dfb..95557d70983 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106546.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106546.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)C(c1ccccc1Cl)N2CCc3c(ccs3)C2 CH$IUPAC: InChI=1S/C16H16ClNO2S/c1-20-16(19)15(12-4-2-3-5-13(12)17)18-8-6-14-11(10-18)7-9-21-14/h2-5,7,9,15H,6,8,10H2,1H3 CH$LINK: CAS 90055-48-4 CH$LINK: INCHIKEY GKTWGGQPFAXNFI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106547.txt b/BAFG/MSBNK-BAFG-CSL2311106547.txt index 8e272212a33..8b7bff1e6da 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106547.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106547.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)C(c1ccccc1Cl)N2CCc3c(ccs3)C2 CH$IUPAC: InChI=1S/C16H16ClNO2S/c1-20-16(19)15(12-4-2-3-5-13(12)17)18-8-6-14-11(10-18)7-9-21-14/h2-5,7,9,15H,6,8,10H2,1H3 CH$LINK: CAS 90055-48-4 CH$LINK: INCHIKEY GKTWGGQPFAXNFI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106548.txt b/BAFG/MSBNK-BAFG-CSL2311106548.txt index 14fbe825de6..47a11a96591 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106548.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106548.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)C(c1ccccc1Cl)N2CCc3c(ccs3)C2 CH$IUPAC: InChI=1S/C16H16ClNO2S/c1-20-16(19)15(12-4-2-3-5-13(12)17)18-8-6-14-11(10-18)7-9-21-14/h2-5,7,9,15H,6,8,10H2,1H3 CH$LINK: CAS 90055-48-4 CH$LINK: INCHIKEY GKTWGGQPFAXNFI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106549.txt b/BAFG/MSBNK-BAFG-CSL2311106549.txt index b548f948de0..2e53ba43a85 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106549.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106549.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)C(c1ccccc1Cl)N2CCc3c(ccs3)C2 CH$IUPAC: InChI=1S/C16H16ClNO2S/c1-20-16(19)15(12-4-2-3-5-13(12)17)18-8-6-14-11(10-18)7-9-21-14/h2-5,7,9,15H,6,8,10H2,1H3 CH$LINK: CAS 90055-48-4 CH$LINK: INCHIKEY GKTWGGQPFAXNFI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106550.txt b/BAFG/MSBNK-BAFG-CSL2311106550.txt index fd77a5c2ba8..9acd9310863 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106550.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106550.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)C(c1ccccc1Cl)N2CCc3c(ccs3)C2 CH$IUPAC: InChI=1S/C16H16ClNO2S/c1-20-16(19)15(12-4-2-3-5-13(12)17)18-8-6-14-11(10-18)7-9-21-14/h2-5,7,9,15H,6,8,10H2,1H3 CH$LINK: CAS 90055-48-4 CH$LINK: INCHIKEY GKTWGGQPFAXNFI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106551.txt b/BAFG/MSBNK-BAFG-CSL2311106551.txt index 9dbe6928286..d585dbe2d85 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106551.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106551.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)C(c1ccccc1Cl)N2CCc3c(ccs3)C2 CH$IUPAC: InChI=1S/C16H16ClNO2S/c1-20-16(19)15(12-4-2-3-5-13(12)17)18-8-6-14-11(10-18)7-9-21-14/h2-5,7,9,15H,6,8,10H2,1H3 CH$LINK: CAS 90055-48-4 CH$LINK: INCHIKEY GKTWGGQPFAXNFI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106552.txt b/BAFG/MSBNK-BAFG-CSL2311106552.txt index 8ebe695e01b..6f43535563a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106552.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106552.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)C(c1ccccc1Cl)N2CCc3c(ccs3)C2 CH$IUPAC: InChI=1S/C16H16ClNO2S/c1-20-16(19)15(12-4-2-3-5-13(12)17)18-8-6-14-11(10-18)7-9-21-14/h2-5,7,9,15H,6,8,10H2,1H3 CH$LINK: CAS 90055-48-4 CH$LINK: INCHIKEY GKTWGGQPFAXNFI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106553.txt b/BAFG/MSBNK-BAFG-CSL2311106553.txt index 84fad7b89be..78e5863c261 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106553.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106553.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)C(c1ccccc1Cl)N2CCc3c(ccs3)C2 CH$IUPAC: InChI=1S/C16H16ClNO2S/c1-20-16(19)15(12-4-2-3-5-13(12)17)18-8-6-14-11(10-18)7-9-21-14/h2-5,7,9,15H,6,8,10H2,1H3 CH$LINK: CAS 90055-48-4 CH$LINK: INCHIKEY GKTWGGQPFAXNFI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106554.txt b/BAFG/MSBNK-BAFG-CSL2311106554.txt index 2c2cf89647f..cb24d9f8895 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106554.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106554.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)C(c1ccccc1Cl)N2CCc3c(ccs3)C2 CH$IUPAC: InChI=1S/C16H16ClNO2S/c1-20-16(19)15(12-4-2-3-5-13(12)17)18-8-6-14-11(10-18)7-9-21-14/h2-5,7,9,15H,6,8,10H2,1H3 CH$LINK: CAS 90055-48-4 CH$LINK: INCHIKEY GKTWGGQPFAXNFI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106555.txt b/BAFG/MSBNK-BAFG-CSL2311106555.txt index 7f4fc807c98..6c385050f87 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106555.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106555.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)C(c1ccccc1Cl)N2CCc3c(ccs3)C2 CH$IUPAC: InChI=1S/C16H16ClNO2S/c1-20-16(19)15(12-4-2-3-5-13(12)17)18-8-6-14-11(10-18)7-9-21-14/h2-5,7,9,15H,6,8,10H2,1H3 CH$LINK: CAS 90055-48-4 CH$LINK: INCHIKEY GKTWGGQPFAXNFI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106556.txt b/BAFG/MSBNK-BAFG-CSL2311106556.txt index 87d62c5f230..94dc470e53f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106556.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106556.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)C(c1ccccc1Cl)N2CCc3c(ccs3)C2 CH$IUPAC: InChI=1S/C16H16ClNO2S/c1-20-16(19)15(12-4-2-3-5-13(12)17)18-8-6-14-11(10-18)7-9-21-14/h2-5,7,9,15H,6,8,10H2,1H3 CH$LINK: CAS 90055-48-4 CH$LINK: INCHIKEY GKTWGGQPFAXNFI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106557.txt b/BAFG/MSBNK-BAFG-CSL2311106557.txt index 5a83d61b3c0..3295cc38e83 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106557.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106557.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc(NC(C)=O)cc1 CH$IUPAC: InChI=1S/C9H11NO2/c1-7(11)10-8-3-5-9(12-2)6-4-8/h3-6H,1-2H3,(H,10,11) CH$LINK: CAS 51-66-1 CH$LINK: INCHIKEY XVAIDCNLVLTVFM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106558.txt b/BAFG/MSBNK-BAFG-CSL2311106558.txt index a38a732c144..e3e42412546 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106558.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106558.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc(NC(C)=O)cc1 CH$IUPAC: InChI=1S/C9H11NO2/c1-7(11)10-8-3-5-9(12-2)6-4-8/h3-6H,1-2H3,(H,10,11) CH$LINK: CAS 51-66-1 CH$LINK: INCHIKEY XVAIDCNLVLTVFM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106559.txt b/BAFG/MSBNK-BAFG-CSL2311106559.txt index 4061927871f..800baf270c9 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106559.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106559.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc(NC(C)=O)cc1 CH$IUPAC: InChI=1S/C9H11NO2/c1-7(11)10-8-3-5-9(12-2)6-4-8/h3-6H,1-2H3,(H,10,11) CH$LINK: CAS 51-66-1 CH$LINK: INCHIKEY XVAIDCNLVLTVFM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106560.txt b/BAFG/MSBNK-BAFG-CSL2311106560.txt index 0d3671b9671..246f13ae0cf 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106560.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106560.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc(NC(C)=O)cc1 CH$IUPAC: InChI=1S/C9H11NO2/c1-7(11)10-8-3-5-9(12-2)6-4-8/h3-6H,1-2H3,(H,10,11) CH$LINK: CAS 51-66-1 CH$LINK: INCHIKEY XVAIDCNLVLTVFM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106561.txt b/BAFG/MSBNK-BAFG-CSL2311106561.txt index 8eafaa4b076..139b8ec6619 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106561.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106561.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc(NC(C)=O)cc1 CH$IUPAC: InChI=1S/C9H11NO2/c1-7(11)10-8-3-5-9(12-2)6-4-8/h3-6H,1-2H3,(H,10,11) CH$LINK: CAS 51-66-1 CH$LINK: INCHIKEY XVAIDCNLVLTVFM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106562.txt b/BAFG/MSBNK-BAFG-CSL2311106562.txt index 815fa21aadd..76f5f8652aa 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106562.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106562.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc(NC(C)=O)cc1 CH$IUPAC: InChI=1S/C9H11NO2/c1-7(11)10-8-3-5-9(12-2)6-4-8/h3-6H,1-2H3,(H,10,11) CH$LINK: CAS 51-66-1 CH$LINK: INCHIKEY XVAIDCNLVLTVFM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106563.txt b/BAFG/MSBNK-BAFG-CSL2311106563.txt index 3b190510abc..0a34f80cffc 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106563.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106563.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc(NC(C)=O)cc1 CH$IUPAC: InChI=1S/C9H11NO2/c1-7(11)10-8-3-5-9(12-2)6-4-8/h3-6H,1-2H3,(H,10,11) CH$LINK: CAS 51-66-1 CH$LINK: INCHIKEY XVAIDCNLVLTVFM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106564.txt b/BAFG/MSBNK-BAFG-CSL2311106564.txt index 6c3ae2e79cb..cf518793c5a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106564.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106564.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc(NC(C)=O)cc1 CH$IUPAC: InChI=1S/C9H11NO2/c1-7(11)10-8-3-5-9(12-2)6-4-8/h3-6H,1-2H3,(H,10,11) CH$LINK: CAS 51-66-1 CH$LINK: INCHIKEY XVAIDCNLVLTVFM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106565.txt b/BAFG/MSBNK-BAFG-CSL2311106565.txt index 091c5216096..d060f0472f3 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106565.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106565.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc(NC(C)=O)cc1 CH$IUPAC: InChI=1S/C9H11NO2/c1-7(11)10-8-3-5-9(12-2)6-4-8/h3-6H,1-2H3,(H,10,11) CH$LINK: CAS 51-66-1 CH$LINK: INCHIKEY XVAIDCNLVLTVFM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106566.txt b/BAFG/MSBNK-BAFG-CSL2311106566.txt index 11501c9d360..20a26872071 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106566.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106566.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc(NC(C)=O)cc1 CH$IUPAC: InChI=1S/C9H11NO2/c1-7(11)10-8-3-5-9(12-2)6-4-8/h3-6H,1-2H3,(H,10,11) CH$LINK: CAS 51-66-1 CH$LINK: INCHIKEY XVAIDCNLVLTVFM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106567.txt b/BAFG/MSBNK-BAFG-CSL2311106567.txt index b86e800b7ce..f25daa708d7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106567.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106567.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc(NC(C)=O)cc1 CH$IUPAC: InChI=1S/C9H11NO2/c1-7(11)10-8-3-5-9(12-2)6-4-8/h3-6H,1-2H3,(H,10,11) CH$LINK: CAS 51-66-1 CH$LINK: INCHIKEY XVAIDCNLVLTVFM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106568.txt b/BAFG/MSBNK-BAFG-CSL2311106568.txt index 297af84ef0c..3daa8aadbda 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106568.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106568.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc(NC(C)=O)cc1 CH$IUPAC: InChI=1S/C9H11NO2/c1-7(11)10-8-3-5-9(12-2)6-4-8/h3-6H,1-2H3,(H,10,11) CH$LINK: CAS 51-66-1 CH$LINK: INCHIKEY XVAIDCNLVLTVFM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106569.txt b/BAFG/MSBNK-BAFG-CSL2311106569.txt index 718ca7adf98..6ee04a2300b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106569.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106569.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc(NC(C)=O)cc1 CH$IUPAC: InChI=1S/C9H11NO2/c1-7(11)10-8-3-5-9(12-2)6-4-8/h3-6H,1-2H3,(H,10,11) CH$LINK: CAS 51-66-1 CH$LINK: INCHIKEY XVAIDCNLVLTVFM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106570.txt b/BAFG/MSBNK-BAFG-CSL2311106570.txt index 58d5123a21f..7d5ef7de82d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106570.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106570.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc(NC(C)=O)cc1 CH$IUPAC: InChI=1S/C9H11NO2/c1-7(11)10-8-3-5-9(12-2)6-4-8/h3-6H,1-2H3,(H,10,11) CH$LINK: CAS 51-66-1 CH$LINK: INCHIKEY XVAIDCNLVLTVFM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106571.txt b/BAFG/MSBNK-BAFG-CSL2311106571.txt index 7cebd86a9ce..9ef2e139242 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106571.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106571.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc(NC(C)=O)cc1 CH$IUPAC: InChI=1S/C9H11NO2/c1-7(11)10-8-3-5-9(12-2)6-4-8/h3-6H,1-2H3,(H,10,11) CH$LINK: CAS 51-66-1 CH$LINK: INCHIKEY XVAIDCNLVLTVFM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106572.txt b/BAFG/MSBNK-BAFG-CSL2311106572.txt index a79f5a300ef..6f9eb170a7c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106572.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106572.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc(NC(C)=O)cc1 CH$IUPAC: InChI=1S/C9H11NO2/c1-7(11)10-8-3-5-9(12-2)6-4-8/h3-6H,1-2H3,(H,10,11) CH$LINK: CAS 51-66-1 CH$LINK: INCHIKEY XVAIDCNLVLTVFM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106573.txt b/BAFG/MSBNK-BAFG-CSL2311106573.txt index 8bd340ed51c..99f79825090 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106573.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106573.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1c(I)cc(I)cc1I CH$IUPAC: InChI=1S/C6H4I3N/c7-3-1-4(8)6(10)5(9)2-3/h1-2H,10H2 CH$LINK: CAS 24154-37-8 CH$LINK: INCHIKEY GNOYQZRQXNVAKE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000284; Organic compounds; Benzenoids; Benzene and substituted derivatives; Aniline and substituted anilines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106574.txt b/BAFG/MSBNK-BAFG-CSL2311106574.txt index c25e01e29e4..5f306a4c7dc 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106574.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106574.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1c(I)cc(I)cc1I CH$IUPAC: InChI=1S/C6H4I3N/c7-3-1-4(8)6(10)5(9)2-3/h1-2H,10H2 CH$LINK: CAS 24154-37-8 CH$LINK: INCHIKEY GNOYQZRQXNVAKE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000284; Organic compounds; Benzenoids; Benzene and substituted derivatives; Aniline and substituted anilines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106575.txt b/BAFG/MSBNK-BAFG-CSL2311106575.txt index ea3c1be109c..dd3073ad9ca 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106575.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106575.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1c(I)cc(I)cc1I CH$IUPAC: InChI=1S/C6H4I3N/c7-3-1-4(8)6(10)5(9)2-3/h1-2H,10H2 CH$LINK: CAS 24154-37-8 CH$LINK: INCHIKEY GNOYQZRQXNVAKE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000284; Organic compounds; Benzenoids; Benzene and substituted derivatives; Aniline and substituted anilines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106576.txt b/BAFG/MSBNK-BAFG-CSL2311106576.txt index a7927454b31..5f8ba55b512 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106576.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106576.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1c(I)cc(I)cc1I CH$IUPAC: InChI=1S/C6H4I3N/c7-3-1-4(8)6(10)5(9)2-3/h1-2H,10H2 CH$LINK: CAS 24154-37-8 CH$LINK: INCHIKEY GNOYQZRQXNVAKE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000284; Organic compounds; Benzenoids; Benzene and substituted derivatives; Aniline and substituted anilines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106577.txt b/BAFG/MSBNK-BAFG-CSL2311106577.txt index 70a6eaa3619..26cce38a5e1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106577.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106577.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1c(I)cc(I)cc1I CH$IUPAC: InChI=1S/C6H4I3N/c7-3-1-4(8)6(10)5(9)2-3/h1-2H,10H2 CH$LINK: CAS 24154-37-8 CH$LINK: INCHIKEY GNOYQZRQXNVAKE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000284; Organic compounds; Benzenoids; Benzene and substituted derivatives; Aniline and substituted anilines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106578.txt b/BAFG/MSBNK-BAFG-CSL2311106578.txt index a0be146ef0a..3aa566ad55e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106578.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106578.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1c(I)cc(I)cc1I CH$IUPAC: InChI=1S/C6H4I3N/c7-3-1-4(8)6(10)5(9)2-3/h1-2H,10H2 CH$LINK: CAS 24154-37-8 CH$LINK: INCHIKEY GNOYQZRQXNVAKE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000284; Organic compounds; Benzenoids; Benzene and substituted derivatives; Aniline and substituted anilines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106579.txt b/BAFG/MSBNK-BAFG-CSL2311106579.txt index e5540886e63..901e1021224 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106579.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106579.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1c(I)cc(I)cc1I CH$IUPAC: InChI=1S/C6H4I3N/c7-3-1-4(8)6(10)5(9)2-3/h1-2H,10H2 CH$LINK: CAS 24154-37-8 CH$LINK: INCHIKEY GNOYQZRQXNVAKE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000284; Organic compounds; Benzenoids; Benzene and substituted derivatives; Aniline and substituted anilines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106580.txt b/BAFG/MSBNK-BAFG-CSL2311106580.txt index 3f687ed28ed..669d31517e8 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106580.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106580.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1c(I)cc(I)cc1I CH$IUPAC: InChI=1S/C6H4I3N/c7-3-1-4(8)6(10)5(9)2-3/h1-2H,10H2 CH$LINK: CAS 24154-37-8 CH$LINK: INCHIKEY GNOYQZRQXNVAKE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000284; Organic compounds; Benzenoids; Benzene and substituted derivatives; Aniline and substituted anilines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106581.txt b/BAFG/MSBNK-BAFG-CSL2311106581.txt index fc1e82c2884..43c62a8b22b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106581.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106581.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1c(I)cc(I)cc1I CH$IUPAC: InChI=1S/C6H4I3N/c7-3-1-4(8)6(10)5(9)2-3/h1-2H,10H2 CH$LINK: CAS 24154-37-8 CH$LINK: INCHIKEY GNOYQZRQXNVAKE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000284; Organic compounds; Benzenoids; Benzene and substituted derivatives; Aniline and substituted anilines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106582.txt b/BAFG/MSBNK-BAFG-CSL2311106582.txt index 7005c7692ac..a0487ba1170 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106582.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106582.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1c(I)cc(I)cc1I CH$IUPAC: InChI=1S/C6H4I3N/c7-3-1-4(8)6(10)5(9)2-3/h1-2H,10H2 CH$LINK: CAS 24154-37-8 CH$LINK: INCHIKEY GNOYQZRQXNVAKE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000284; Organic compounds; Benzenoids; Benzene and substituted derivatives; Aniline and substituted anilines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106583.txt b/BAFG/MSBNK-BAFG-CSL2311106583.txt index ce6fc0175b1..f72f7f1d6e3 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106583.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106583.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1c(I)cc(I)cc1I CH$IUPAC: InChI=1S/C6H4I3N/c7-3-1-4(8)6(10)5(9)2-3/h1-2H,10H2 CH$LINK: CAS 24154-37-8 CH$LINK: INCHIKEY GNOYQZRQXNVAKE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000284; Organic compounds; Benzenoids; Benzene and substituted derivatives; Aniline and substituted anilines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106584.txt b/BAFG/MSBNK-BAFG-CSL2311106584.txt index a7d8a4f42a0..d93dc89be1b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106584.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106584.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1c(I)cc(I)cc1I CH$IUPAC: InChI=1S/C6H4I3N/c7-3-1-4(8)6(10)5(9)2-3/h1-2H,10H2 CH$LINK: CAS 24154-37-8 CH$LINK: INCHIKEY GNOYQZRQXNVAKE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000284; Organic compounds; Benzenoids; Benzene and substituted derivatives; Aniline and substituted anilines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106585.txt b/BAFG/MSBNK-BAFG-CSL2311106585.txt index d6be3230e68..053ef3729ae 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106585.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106585.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1c(I)cc(I)cc1I CH$IUPAC: InChI=1S/C6H4I3N/c7-3-1-4(8)6(10)5(9)2-3/h1-2H,10H2 CH$LINK: CAS 24154-37-8 CH$LINK: INCHIKEY GNOYQZRQXNVAKE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000284; Organic compounds; Benzenoids; Benzene and substituted derivatives; Aniline and substituted anilines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106586.txt b/BAFG/MSBNK-BAFG-CSL2311106586.txt index c71b321dc41..a03fcab2242 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106586.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106586.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1c(I)cc(I)cc1I CH$IUPAC: InChI=1S/C6H4I3N/c7-3-1-4(8)6(10)5(9)2-3/h1-2H,10H2 CH$LINK: CAS 24154-37-8 CH$LINK: INCHIKEY GNOYQZRQXNVAKE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000284; Organic compounds; Benzenoids; Benzene and substituted derivatives; Aniline and substituted anilines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106587.txt b/BAFG/MSBNK-BAFG-CSL2311106587.txt index 9b8e1fc09a5..f54513625bc 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106587.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106587.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1c(I)cc(I)cc1I CH$IUPAC: InChI=1S/C6H4I3N/c7-3-1-4(8)6(10)5(9)2-3/h1-2H,10H2 CH$LINK: CAS 24154-37-8 CH$LINK: INCHIKEY GNOYQZRQXNVAKE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000284; Organic compounds; Benzenoids; Benzene and substituted derivatives; Aniline and substituted anilines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106588.txt b/BAFG/MSBNK-BAFG-CSL2311106588.txt index 97221012711..6f9c90e541c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106588.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106588.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(Oc2ccccc2)cc1 CH$IUPAC: InChI=1S/C12H10O2/c13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11/h1-9,13H CH$LINK: CAS 831-82-3 CH$LINK: INCHIKEY ZSBDGXGICLIJGD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004155; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106589.txt b/BAFG/MSBNK-BAFG-CSL2311106589.txt index 799a1eba4ed..118b428fc03 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106589.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106589.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(Oc2ccccc2)cc1 CH$IUPAC: InChI=1S/C12H10O2/c13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11/h1-9,13H CH$LINK: CAS 831-82-3 CH$LINK: INCHIKEY ZSBDGXGICLIJGD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004155; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106590.txt b/BAFG/MSBNK-BAFG-CSL2311106590.txt index 2a9271fd264..1b122c03ee9 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106590.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106590.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(Oc2ccccc2)cc1 CH$IUPAC: InChI=1S/C12H10O2/c13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11/h1-9,13H CH$LINK: CAS 831-82-3 CH$LINK: INCHIKEY ZSBDGXGICLIJGD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004155; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106591.txt b/BAFG/MSBNK-BAFG-CSL2311106591.txt index 5cbf2de5f08..546fca14b1f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106591.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106591.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(Oc2ccccc2)cc1 CH$IUPAC: InChI=1S/C12H10O2/c13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11/h1-9,13H CH$LINK: CAS 831-82-3 CH$LINK: INCHIKEY ZSBDGXGICLIJGD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004155; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106592.txt b/BAFG/MSBNK-BAFG-CSL2311106592.txt index 0a40f6a063d..e9fde94b6a9 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106592.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106592.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(Oc2ccccc2)cc1 CH$IUPAC: InChI=1S/C12H10O2/c13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11/h1-9,13H CH$LINK: CAS 831-82-3 CH$LINK: INCHIKEY ZSBDGXGICLIJGD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004155; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106593.txt b/BAFG/MSBNK-BAFG-CSL2311106593.txt index d38a0fa9a46..6e9cd933a3b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106593.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106593.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(Oc2ccccc2)cc1 CH$IUPAC: InChI=1S/C12H10O2/c13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11/h1-9,13H CH$LINK: CAS 831-82-3 CH$LINK: INCHIKEY ZSBDGXGICLIJGD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004155; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106594.txt b/BAFG/MSBNK-BAFG-CSL2311106594.txt index 238c2b40700..d985aeb30b0 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106594.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106594.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(Oc2ccccc2)cc1 CH$IUPAC: InChI=1S/C12H10O2/c13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11/h1-9,13H CH$LINK: CAS 831-82-3 CH$LINK: INCHIKEY ZSBDGXGICLIJGD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004155; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106595.txt b/BAFG/MSBNK-BAFG-CSL2311106595.txt index c0599be9db4..daa5f223d03 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106595.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106595.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(Oc2ccccc2)cc1 CH$IUPAC: InChI=1S/C12H10O2/c13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11/h1-9,13H CH$LINK: CAS 831-82-3 CH$LINK: INCHIKEY ZSBDGXGICLIJGD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004155; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106596.txt b/BAFG/MSBNK-BAFG-CSL2311106596.txt index 62072b78b8e..d1e6163f601 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106596.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106596.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(Oc2ccccc2)cc1 CH$IUPAC: InChI=1S/C12H10O2/c13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11/h1-9,13H CH$LINK: CAS 831-82-3 CH$LINK: INCHIKEY ZSBDGXGICLIJGD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004155; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106597.txt b/BAFG/MSBNK-BAFG-CSL2311106597.txt index 102c566ef0a..c9dc5ad6901 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106597.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106597.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)N[S](=O)(=O)c1ccc(C)cc1 CH$IUPAC: InChI=1S/C10H13NO4S/c1-3-15-10(12)11-16(13,14)9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3,(H,11,12) CH$LINK: CAS 5577-13-9 CH$LINK: INCHIKEY DFWQXANLGSXMKF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106598.txt b/BAFG/MSBNK-BAFG-CSL2311106598.txt index 9cb2c13c342..2506e983c51 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106598.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106598.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)N[S](=O)(=O)c1ccc(C)cc1 CH$IUPAC: InChI=1S/C10H13NO4S/c1-3-15-10(12)11-16(13,14)9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3,(H,11,12) CH$LINK: CAS 5577-13-9 CH$LINK: INCHIKEY DFWQXANLGSXMKF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106599.txt b/BAFG/MSBNK-BAFG-CSL2311106599.txt index b4a477222b0..71eb6251614 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106599.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106599.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)N[S](=O)(=O)c1ccc(C)cc1 CH$IUPAC: InChI=1S/C10H13NO4S/c1-3-15-10(12)11-16(13,14)9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3,(H,11,12) CH$LINK: CAS 5577-13-9 CH$LINK: INCHIKEY DFWQXANLGSXMKF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106600.txt b/BAFG/MSBNK-BAFG-CSL2311106600.txt index 4d89eac51c0..becfb5ca57d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106600.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106600.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)N[S](=O)(=O)c1ccc(C)cc1 CH$IUPAC: InChI=1S/C10H13NO4S/c1-3-15-10(12)11-16(13,14)9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3,(H,11,12) CH$LINK: CAS 5577-13-9 CH$LINK: INCHIKEY DFWQXANLGSXMKF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106601.txt b/BAFG/MSBNK-BAFG-CSL2311106601.txt index d89f42fdc2d..a67bd49e3d3 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106601.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106601.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)N[S](=O)(=O)c1ccc(C)cc1 CH$IUPAC: InChI=1S/C10H13NO4S/c1-3-15-10(12)11-16(13,14)9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3,(H,11,12) CH$LINK: CAS 5577-13-9 CH$LINK: INCHIKEY DFWQXANLGSXMKF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106602.txt b/BAFG/MSBNK-BAFG-CSL2311106602.txt index 774168ea707..1e75a3baf05 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106602.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106602.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)N[S](=O)(=O)c1ccc(C)cc1 CH$IUPAC: InChI=1S/C10H13NO4S/c1-3-15-10(12)11-16(13,14)9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3,(H,11,12) CH$LINK: CAS 5577-13-9 CH$LINK: INCHIKEY DFWQXANLGSXMKF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106603.txt b/BAFG/MSBNK-BAFG-CSL2311106603.txt index 4e78aa40ad7..62067e4cece 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106603.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106603.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)N[S](=O)(=O)c1ccc(C)cc1 CH$IUPAC: InChI=1S/C10H13NO4S/c1-3-15-10(12)11-16(13,14)9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3,(H,11,12) CH$LINK: CAS 5577-13-9 CH$LINK: INCHIKEY DFWQXANLGSXMKF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106604.txt b/BAFG/MSBNK-BAFG-CSL2311106604.txt index 8be6c94aba1..469e5897cf5 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106604.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106604.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)N[S](=O)(=O)c1ccc(C)cc1 CH$IUPAC: InChI=1S/C10H13NO4S/c1-3-15-10(12)11-16(13,14)9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3,(H,11,12) CH$LINK: CAS 5577-13-9 CH$LINK: INCHIKEY DFWQXANLGSXMKF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106605.txt b/BAFG/MSBNK-BAFG-CSL2311106605.txt index 54927854049..b508e6a9b09 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106605.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106605.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)N[S](=O)(=O)c1ccc(C)cc1 CH$IUPAC: InChI=1S/C10H13NO4S/c1-3-15-10(12)11-16(13,14)9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3,(H,11,12) CH$LINK: CAS 5577-13-9 CH$LINK: INCHIKEY DFWQXANLGSXMKF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106606.txt b/BAFG/MSBNK-BAFG-CSL2311106606.txt index a93941de272..017b27105ad 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106606.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106606.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)N[S](=O)(=O)c1ccc(C)cc1 CH$IUPAC: InChI=1S/C10H13NO4S/c1-3-15-10(12)11-16(13,14)9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3,(H,11,12) CH$LINK: CAS 5577-13-9 CH$LINK: INCHIKEY DFWQXANLGSXMKF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106607.txt b/BAFG/MSBNK-BAFG-CSL2311106607.txt index b67b22d3b41..9869430fe97 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106607.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106607.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)N[S](=O)(=O)c1ccc(C)cc1 CH$IUPAC: InChI=1S/C10H13NO4S/c1-3-15-10(12)11-16(13,14)9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3,(H,11,12) CH$LINK: CAS 5577-13-9 CH$LINK: INCHIKEY DFWQXANLGSXMKF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106608.txt b/BAFG/MSBNK-BAFG-CSL2311106608.txt index b9cdce43cd5..5283498b55d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106608.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106608.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)N[S](=O)(=O)c1ccc(C)cc1 CH$IUPAC: InChI=1S/C10H13NO4S/c1-3-15-10(12)11-16(13,14)9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3,(H,11,12) CH$LINK: CAS 5577-13-9 CH$LINK: INCHIKEY DFWQXANLGSXMKF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106609.txt b/BAFG/MSBNK-BAFG-CSL2311106609.txt index 4345cfb8a9c..f7ea4f53baa 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106609.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106609.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)N[S](=O)(=O)c1ccc(C)cc1 CH$IUPAC: InChI=1S/C10H13NO4S/c1-3-15-10(12)11-16(13,14)9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3,(H,11,12) CH$LINK: CAS 5577-13-9 CH$LINK: INCHIKEY DFWQXANLGSXMKF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106610.txt b/BAFG/MSBNK-BAFG-CSL2311106610.txt index 951eb8962d3..b1c3690591f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106610.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106610.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)N[S](=O)(=O)c1ccc(C)cc1 CH$IUPAC: InChI=1S/C10H13NO4S/c1-3-15-10(12)11-16(13,14)9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3,(H,11,12) CH$LINK: CAS 5577-13-9 CH$LINK: INCHIKEY DFWQXANLGSXMKF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106611.txt b/BAFG/MSBNK-BAFG-CSL2311106611.txt index 720d49d3ec1..d71d0045380 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106611.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106611.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)N[S](=O)(=O)c1ccc(C)cc1 CH$IUPAC: InChI=1S/C10H13NO4S/c1-3-15-10(12)11-16(13,14)9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3,(H,11,12) CH$LINK: CAS 5577-13-9 CH$LINK: INCHIKEY DFWQXANLGSXMKF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106628.txt b/BAFG/MSBNK-BAFG-CSL2311106628.txt index 6656b229be3..fdf96b39be1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106628.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106628.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C(=O)O)OC1=CC=C(C=C1)OC2=C(C=C(C=N2)C(F)(F)F)Cl CH$IUPAC: InChI=1S/C15H11ClF3NO4/c1-8(14(21)22)23-10-2-4-11(5-3-10)24-13-12(16)6-9(7-20-13)15(17,18)19/h2-8H,1H3,(H,21,22) CH$LINK: CAS 69806-34-4 CH$LINK: INCHIKEY GOCUAJYOYBLQRH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004676; Organic compounds; Benzenoids; Benzene and substituted derivatives; 2-phenoxypropionic acids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106629.txt b/BAFG/MSBNK-BAFG-CSL2311106629.txt index 74f7a021d4b..bb5debea316 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106629.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106629.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C(=O)O)OC1=CC=C(C=C1)OC2=C(C=C(C=N2)C(F)(F)F)Cl CH$IUPAC: InChI=1S/C15H11ClF3NO4/c1-8(14(21)22)23-10-2-4-11(5-3-10)24-13-12(16)6-9(7-20-13)15(17,18)19/h2-8H,1H3,(H,21,22) CH$LINK: CAS 69806-34-4 CH$LINK: INCHIKEY GOCUAJYOYBLQRH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004676; Organic compounds; Benzenoids; Benzene and substituted derivatives; 2-phenoxypropionic acids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106630.txt b/BAFG/MSBNK-BAFG-CSL2311106630.txt index 15a974e44af..986acd98c93 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106630.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106630.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C(=O)O)OC1=CC=C(C=C1)OC2=C(C=C(C=N2)C(F)(F)F)Cl CH$IUPAC: InChI=1S/C15H11ClF3NO4/c1-8(14(21)22)23-10-2-4-11(5-3-10)24-13-12(16)6-9(7-20-13)15(17,18)19/h2-8H,1H3,(H,21,22) CH$LINK: CAS 69806-34-4 CH$LINK: INCHIKEY GOCUAJYOYBLQRH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004676; Organic compounds; Benzenoids; Benzene and substituted derivatives; 2-phenoxypropionic acids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106631.txt b/BAFG/MSBNK-BAFG-CSL2311106631.txt index 93fb7dbc453..80db1fe011b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106631.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106631.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C(=O)O)OC1=CC=C(C=C1)OC2=C(C=C(C=N2)C(F)(F)F)Cl CH$IUPAC: InChI=1S/C15H11ClF3NO4/c1-8(14(21)22)23-10-2-4-11(5-3-10)24-13-12(16)6-9(7-20-13)15(17,18)19/h2-8H,1H3,(H,21,22) CH$LINK: CAS 69806-34-4 CH$LINK: INCHIKEY GOCUAJYOYBLQRH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004676; Organic compounds; Benzenoids; Benzene and substituted derivatives; 2-phenoxypropionic acids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106632.txt b/BAFG/MSBNK-BAFG-CSL2311106632.txt index 08d3df90323..ec0813ec380 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106632.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106632.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C(=O)O)OC1=CC=C(C=C1)OC2=C(C=C(C=N2)C(F)(F)F)Cl CH$IUPAC: InChI=1S/C15H11ClF3NO4/c1-8(14(21)22)23-10-2-4-11(5-3-10)24-13-12(16)6-9(7-20-13)15(17,18)19/h2-8H,1H3,(H,21,22) CH$LINK: CAS 69806-34-4 CH$LINK: INCHIKEY GOCUAJYOYBLQRH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004676; Organic compounds; Benzenoids; Benzene and substituted derivatives; 2-phenoxypropionic acids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106633.txt b/BAFG/MSBNK-BAFG-CSL2311106633.txt index f7abe587749..ffa806ed59a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106633.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106633.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C(=O)O)OC1=CC=C(C=C1)OC2=C(C=C(C=N2)C(F)(F)F)Cl CH$IUPAC: InChI=1S/C15H11ClF3NO4/c1-8(14(21)22)23-10-2-4-11(5-3-10)24-13-12(16)6-9(7-20-13)15(17,18)19/h2-8H,1H3,(H,21,22) CH$LINK: CAS 69806-34-4 CH$LINK: INCHIKEY GOCUAJYOYBLQRH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004676; Organic compounds; Benzenoids; Benzene and substituted derivatives; 2-phenoxypropionic acids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106634.txt b/BAFG/MSBNK-BAFG-CSL2311106634.txt index b3106b3e27a..6c8bbddbf78 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106634.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106634.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C(=O)O)OC1=CC=C(C=C1)OC2=C(C=C(C=N2)C(F)(F)F)Cl CH$IUPAC: InChI=1S/C15H11ClF3NO4/c1-8(14(21)22)23-10-2-4-11(5-3-10)24-13-12(16)6-9(7-20-13)15(17,18)19/h2-8H,1H3,(H,21,22) CH$LINK: CAS 69806-34-4 CH$LINK: INCHIKEY GOCUAJYOYBLQRH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004676; Organic compounds; Benzenoids; Benzene and substituted derivatives; 2-phenoxypropionic acids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106635.txt b/BAFG/MSBNK-BAFG-CSL2311106635.txt index cb8b577c901..2c875ee99e3 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106635.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106635.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C(=O)O)OC1=CC=C(C=C1)OC2=C(C=C(C=N2)C(F)(F)F)Cl CH$IUPAC: InChI=1S/C15H11ClF3NO4/c1-8(14(21)22)23-10-2-4-11(5-3-10)24-13-12(16)6-9(7-20-13)15(17,18)19/h2-8H,1H3,(H,21,22) CH$LINK: CAS 69806-34-4 CH$LINK: INCHIKEY GOCUAJYOYBLQRH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004676; Organic compounds; Benzenoids; Benzene and substituted derivatives; 2-phenoxypropionic acids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106636.txt b/BAFG/MSBNK-BAFG-CSL2311106636.txt index d3f21caf1f4..24e28ec127e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106636.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106636.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C(=O)O)OC1=CC=C(C=C1)OC2=C(C=C(C=N2)C(F)(F)F)Cl CH$IUPAC: InChI=1S/C15H11ClF3NO4/c1-8(14(21)22)23-10-2-4-11(5-3-10)24-13-12(16)6-9(7-20-13)15(17,18)19/h2-8H,1H3,(H,21,22) CH$LINK: CAS 69806-34-4 CH$LINK: INCHIKEY GOCUAJYOYBLQRH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004676; Organic compounds; Benzenoids; Benzene and substituted derivatives; 2-phenoxypropionic acids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106637.txt b/BAFG/MSBNK-BAFG-CSL2311106637.txt index 63f57cd4daf..26d31a9e1b7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106637.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106637.txt @@ -15,6 +15,7 @@ CH$SMILES: C[S](=O)(=O)c1ccc(cc1)[C@@H](O)[C@@H](CF)NC(=O)C(Cl)Cl CH$IUPAC: InChI=1S/C12H14Cl2FNO4S/c1-21(19,20)8-4-2-7(3-5-8)10(17)9(6-15)16-12(18)11(13)14/h2-5,9-11,17H,6H2,1H3,(H,16,18)/t9-,10-/m1/s1 CH$LINK: CAS 73231-34-2 CH$LINK: INCHIKEY AYIRNRDRBQJXIF-NXEZZACHSA-N +CH$LINK: ChemOnt CHEMONTID:0004233; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonyl compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106638.txt b/BAFG/MSBNK-BAFG-CSL2311106638.txt index c47428252d3..323262b161b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106638.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106638.txt @@ -15,6 +15,7 @@ CH$SMILES: C[S](=O)(=O)c1ccc(cc1)[C@@H](O)[C@@H](CF)NC(=O)C(Cl)Cl CH$IUPAC: InChI=1S/C12H14Cl2FNO4S/c1-21(19,20)8-4-2-7(3-5-8)10(17)9(6-15)16-12(18)11(13)14/h2-5,9-11,17H,6H2,1H3,(H,16,18)/t9-,10-/m1/s1 CH$LINK: CAS 73231-34-2 CH$LINK: INCHIKEY AYIRNRDRBQJXIF-NXEZZACHSA-N +CH$LINK: ChemOnt CHEMONTID:0004233; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonyl compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106639.txt b/BAFG/MSBNK-BAFG-CSL2311106639.txt index b3741795496..f354e481680 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106639.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106639.txt @@ -15,6 +15,7 @@ CH$SMILES: C[S](=O)(=O)c1ccc(cc1)[C@@H](O)[C@@H](CF)NC(=O)C(Cl)Cl CH$IUPAC: InChI=1S/C12H14Cl2FNO4S/c1-21(19,20)8-4-2-7(3-5-8)10(17)9(6-15)16-12(18)11(13)14/h2-5,9-11,17H,6H2,1H3,(H,16,18)/t9-,10-/m1/s1 CH$LINK: CAS 73231-34-2 CH$LINK: INCHIKEY AYIRNRDRBQJXIF-NXEZZACHSA-N +CH$LINK: ChemOnt CHEMONTID:0004233; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonyl compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106640.txt b/BAFG/MSBNK-BAFG-CSL2311106640.txt index 5662152063c..c2cfb26b4e9 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106640.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106640.txt @@ -15,6 +15,7 @@ CH$SMILES: C[S](=O)(=O)c1ccc(cc1)[C@@H](O)[C@@H](CF)NC(=O)C(Cl)Cl CH$IUPAC: InChI=1S/C12H14Cl2FNO4S/c1-21(19,20)8-4-2-7(3-5-8)10(17)9(6-15)16-12(18)11(13)14/h2-5,9-11,17H,6H2,1H3,(H,16,18)/t9-,10-/m1/s1 CH$LINK: CAS 73231-34-2 CH$LINK: INCHIKEY AYIRNRDRBQJXIF-NXEZZACHSA-N +CH$LINK: ChemOnt CHEMONTID:0004233; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonyl compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106641.txt b/BAFG/MSBNK-BAFG-CSL2311106641.txt index 90637ff3f8a..1e6a2ac6964 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106641.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106641.txt @@ -15,6 +15,7 @@ CH$SMILES: C[S](=O)(=O)c1ccc(cc1)[C@@H](O)[C@@H](CF)NC(=O)C(Cl)Cl CH$IUPAC: InChI=1S/C12H14Cl2FNO4S/c1-21(19,20)8-4-2-7(3-5-8)10(17)9(6-15)16-12(18)11(13)14/h2-5,9-11,17H,6H2,1H3,(H,16,18)/t9-,10-/m1/s1 CH$LINK: CAS 73231-34-2 CH$LINK: INCHIKEY AYIRNRDRBQJXIF-NXEZZACHSA-N +CH$LINK: ChemOnt CHEMONTID:0004233; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonyl compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106642.txt b/BAFG/MSBNK-BAFG-CSL2311106642.txt index f1e11543b48..f95e5c392c5 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106642.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106642.txt @@ -15,6 +15,7 @@ CH$SMILES: C[S](=O)(=O)c1ccc(cc1)[C@@H](O)[C@@H](CF)NC(=O)C(Cl)Cl CH$IUPAC: InChI=1S/C12H14Cl2FNO4S/c1-21(19,20)8-4-2-7(3-5-8)10(17)9(6-15)16-12(18)11(13)14/h2-5,9-11,17H,6H2,1H3,(H,16,18)/t9-,10-/m1/s1 CH$LINK: CAS 73231-34-2 CH$LINK: INCHIKEY AYIRNRDRBQJXIF-NXEZZACHSA-N +CH$LINK: ChemOnt CHEMONTID:0004233; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonyl compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106643.txt b/BAFG/MSBNK-BAFG-CSL2311106643.txt index 57ddd25f616..7eadeb13164 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106643.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106643.txt @@ -15,6 +15,7 @@ CH$SMILES: C[S](=O)(=O)c1ccc(cc1)[C@@H](O)[C@@H](CF)NC(=O)C(Cl)Cl CH$IUPAC: InChI=1S/C12H14Cl2FNO4S/c1-21(19,20)8-4-2-7(3-5-8)10(17)9(6-15)16-12(18)11(13)14/h2-5,9-11,17H,6H2,1H3,(H,16,18)/t9-,10-/m1/s1 CH$LINK: CAS 73231-34-2 CH$LINK: INCHIKEY AYIRNRDRBQJXIF-NXEZZACHSA-N +CH$LINK: ChemOnt CHEMONTID:0004233; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonyl compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106644.txt b/BAFG/MSBNK-BAFG-CSL2311106644.txt index 8304ae0fd22..f90747f5618 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106644.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106644.txt @@ -15,6 +15,7 @@ CH$SMILES: C[S](=O)(=O)c1ccc(cc1)[C@@H](O)[C@@H](CF)NC(=O)C(Cl)Cl CH$IUPAC: InChI=1S/C12H14Cl2FNO4S/c1-21(19,20)8-4-2-7(3-5-8)10(17)9(6-15)16-12(18)11(13)14/h2-5,9-11,17H,6H2,1H3,(H,16,18)/t9-,10-/m1/s1 CH$LINK: CAS 73231-34-2 CH$LINK: INCHIKEY AYIRNRDRBQJXIF-NXEZZACHSA-N +CH$LINK: ChemOnt CHEMONTID:0004233; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonyl compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106645.txt b/BAFG/MSBNK-BAFG-CSL2311106645.txt index b027cd1c3d8..ff0821db0e6 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106645.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106645.txt @@ -15,6 +15,7 @@ CH$SMILES: C[S](=O)(=O)c1ccc(cc1)[C@@H](O)[C@@H](CF)NC(=O)C(Cl)Cl CH$IUPAC: InChI=1S/C12H14Cl2FNO4S/c1-21(19,20)8-4-2-7(3-5-8)10(17)9(6-15)16-12(18)11(13)14/h2-5,9-11,17H,6H2,1H3,(H,16,18)/t9-,10-/m1/s1 CH$LINK: CAS 73231-34-2 CH$LINK: INCHIKEY AYIRNRDRBQJXIF-NXEZZACHSA-N +CH$LINK: ChemOnt CHEMONTID:0004233; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonyl compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106646.txt b/BAFG/MSBNK-BAFG-CSL2311106646.txt index 5e98218a76b..b3770ac730a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106646.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106646.txt @@ -15,6 +15,7 @@ CH$SMILES: C[S](=O)(=O)c1ccc(cc1)[C@@H](O)[C@@H](CF)NC(=O)C(Cl)Cl CH$IUPAC: InChI=1S/C12H14Cl2FNO4S/c1-21(19,20)8-4-2-7(3-5-8)10(17)9(6-15)16-12(18)11(13)14/h2-5,9-11,17H,6H2,1H3,(H,16,18)/t9-,10-/m1/s1 CH$LINK: CAS 73231-34-2 CH$LINK: INCHIKEY AYIRNRDRBQJXIF-NXEZZACHSA-N +CH$LINK: ChemOnt CHEMONTID:0004233; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonyl compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106647.txt b/BAFG/MSBNK-BAFG-CSL2311106647.txt index 4fe8993eb3e..9b681447496 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106647.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106647.txt @@ -15,6 +15,7 @@ CH$SMILES: C[S](=O)(=O)c1ccc(cc1)[C@@H](O)[C@@H](CF)NC(=O)C(Cl)Cl CH$IUPAC: InChI=1S/C12H14Cl2FNO4S/c1-21(19,20)8-4-2-7(3-5-8)10(17)9(6-15)16-12(18)11(13)14/h2-5,9-11,17H,6H2,1H3,(H,16,18)/t9-,10-/m1/s1 CH$LINK: CAS 73231-34-2 CH$LINK: INCHIKEY AYIRNRDRBQJXIF-NXEZZACHSA-N +CH$LINK: ChemOnt CHEMONTID:0004233; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonyl compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106648.txt b/BAFG/MSBNK-BAFG-CSL2311106648.txt index 9636dca23fd..39675317356 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106648.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106648.txt @@ -15,6 +15,7 @@ CH$SMILES: C[S](=O)(=O)c1ccc(cc1)[C@@H](O)[C@@H](CF)NC(=O)C(Cl)Cl CH$IUPAC: InChI=1S/C12H14Cl2FNO4S/c1-21(19,20)8-4-2-7(3-5-8)10(17)9(6-15)16-12(18)11(13)14/h2-5,9-11,17H,6H2,1H3,(H,16,18)/t9-,10-/m1/s1 CH$LINK: CAS 73231-34-2 CH$LINK: INCHIKEY AYIRNRDRBQJXIF-NXEZZACHSA-N +CH$LINK: ChemOnt CHEMONTID:0004233; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonyl compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106649.txt b/BAFG/MSBNK-BAFG-CSL2311106649.txt index 5d1cb611f84..80b38c419ad 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106649.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106649.txt @@ -15,6 +15,7 @@ CH$SMILES: C[S](=O)(=O)c1ccc(cc1)[C@@H](O)[C@@H](CF)NC(=O)C(Cl)Cl CH$IUPAC: InChI=1S/C12H14Cl2FNO4S/c1-21(19,20)8-4-2-7(3-5-8)10(17)9(6-15)16-12(18)11(13)14/h2-5,9-11,17H,6H2,1H3,(H,16,18)/t9-,10-/m1/s1 CH$LINK: CAS 73231-34-2 CH$LINK: INCHIKEY AYIRNRDRBQJXIF-NXEZZACHSA-N +CH$LINK: ChemOnt CHEMONTID:0004233; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonyl compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106650.txt b/BAFG/MSBNK-BAFG-CSL2311106650.txt index a2095278dc1..dce3f59fdad 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106650.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106650.txt @@ -15,6 +15,7 @@ CH$SMILES: C[S](=O)(=O)c1ccc(cc1)[C@@H](O)[C@@H](CF)NC(=O)C(Cl)Cl CH$IUPAC: InChI=1S/C12H14Cl2FNO4S/c1-21(19,20)8-4-2-7(3-5-8)10(17)9(6-15)16-12(18)11(13)14/h2-5,9-11,17H,6H2,1H3,(H,16,18)/t9-,10-/m1/s1 CH$LINK: CAS 73231-34-2 CH$LINK: INCHIKEY AYIRNRDRBQJXIF-NXEZZACHSA-N +CH$LINK: ChemOnt CHEMONTID:0004233; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonyl compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106651.txt b/BAFG/MSBNK-BAFG-CSL2311106651.txt index e35d05aa7b3..e19c86e5c04 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106651.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106651.txt @@ -15,6 +15,7 @@ CH$SMILES: C[S](=O)(=O)c1ccc(cc1)[C@@H](O)[C@@H](CF)NC(=O)C(Cl)Cl CH$IUPAC: InChI=1S/C12H14Cl2FNO4S/c1-21(19,20)8-4-2-7(3-5-8)10(17)9(6-15)16-12(18)11(13)14/h2-5,9-11,17H,6H2,1H3,(H,16,18)/t9-,10-/m1/s1 CH$LINK: CAS 73231-34-2 CH$LINK: INCHIKEY AYIRNRDRBQJXIF-NXEZZACHSA-N +CH$LINK: ChemOnt CHEMONTID:0004233; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonyl compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106652.txt b/BAFG/MSBNK-BAFG-CSL2311106652.txt index a93388eec9c..fb7206dd0b1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106652.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106652.txt @@ -15,6 +15,7 @@ CH$SMILES: C[S](=O)(=O)c1ccc(cc1)[C@@H](O)[C@@H](CF)NC(=O)C(Cl)Cl CH$IUPAC: InChI=1S/C12H14Cl2FNO4S/c1-21(19,20)8-4-2-7(3-5-8)10(17)9(6-15)16-12(18)11(13)14/h2-5,9-11,17H,6H2,1H3,(H,16,18)/t9-,10-/m1/s1 CH$LINK: CAS 73231-34-2 CH$LINK: INCHIKEY AYIRNRDRBQJXIF-NXEZZACHSA-N +CH$LINK: ChemOnt CHEMONTID:0004233; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonyl compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106653.txt b/BAFG/MSBNK-BAFG-CSL2311106653.txt index ccd38d49db8..ad791e401c8 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106653.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106653.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc2cc(ccc2c1)C(C)C(O)=O CH$IUPAC: InChI=1S/C14H14O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16) CH$LINK: CAS 22204-53-1 CH$LINK: INCHIKEY CMWTZPSULFXXJA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000023; Organic compounds; Benzenoids; Naphthalenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106654.txt b/BAFG/MSBNK-BAFG-CSL2311106654.txt index 21bbc281fc1..5614cb9a004 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106654.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106654.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc2cc(ccc2c1)C(C)C(O)=O CH$IUPAC: InChI=1S/C14H14O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16) CH$LINK: CAS 22204-53-1 CH$LINK: INCHIKEY CMWTZPSULFXXJA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000023; Organic compounds; Benzenoids; Naphthalenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106655.txt b/BAFG/MSBNK-BAFG-CSL2311106655.txt index 29b727cf91e..402a6d9e99e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106655.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106655.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc2cc(ccc2c1)C(C)C(O)=O CH$IUPAC: InChI=1S/C14H14O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16) CH$LINK: CAS 22204-53-1 CH$LINK: INCHIKEY CMWTZPSULFXXJA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000023; Organic compounds; Benzenoids; Naphthalenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106656.txt b/BAFG/MSBNK-BAFG-CSL2311106656.txt index d6de34975d8..67a8ff31ec6 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106656.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106656.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc2cc(ccc2c1)C(C)C(O)=O CH$IUPAC: InChI=1S/C14H14O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16) CH$LINK: CAS 22204-53-1 CH$LINK: INCHIKEY CMWTZPSULFXXJA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000023; Organic compounds; Benzenoids; Naphthalenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106657.txt b/BAFG/MSBNK-BAFG-CSL2311106657.txt index 080f0face93..7b729d4e3ba 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106657.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106657.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc2cc(ccc2c1)C(C)C(O)=O CH$IUPAC: InChI=1S/C14H14O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16) CH$LINK: CAS 22204-53-1 CH$LINK: INCHIKEY CMWTZPSULFXXJA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000023; Organic compounds; Benzenoids; Naphthalenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106658.txt b/BAFG/MSBNK-BAFG-CSL2311106658.txt index edf4b10fcdc..3956848f813 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106658.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106658.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc2cc(ccc2c1)C(C)C(O)=O CH$IUPAC: InChI=1S/C14H14O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16) CH$LINK: CAS 22204-53-1 CH$LINK: INCHIKEY CMWTZPSULFXXJA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000023; Organic compounds; Benzenoids; Naphthalenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106659.txt b/BAFG/MSBNK-BAFG-CSL2311106659.txt index f07d1cc4e4d..65373bdb077 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106659.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106659.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc2cc(ccc2c1)C(C)C(O)=O CH$IUPAC: InChI=1S/C14H14O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16) CH$LINK: CAS 22204-53-1 CH$LINK: INCHIKEY CMWTZPSULFXXJA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000023; Organic compounds; Benzenoids; Naphthalenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106660.txt b/BAFG/MSBNK-BAFG-CSL2311106660.txt index 73eab76d901..c2ee777a469 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106660.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106660.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc2cc(ccc2c1)C(C)C(O)=O CH$IUPAC: InChI=1S/C14H14O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16) CH$LINK: CAS 22204-53-1 CH$LINK: INCHIKEY CMWTZPSULFXXJA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000023; Organic compounds; Benzenoids; Naphthalenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106661.txt b/BAFG/MSBNK-BAFG-CSL2311106661.txt index f3983e4020b..879bb56468d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106661.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106661.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc2cc(ccc2c1)C(C)C(O)=O CH$IUPAC: InChI=1S/C14H14O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16) CH$LINK: CAS 22204-53-1 CH$LINK: INCHIKEY CMWTZPSULFXXJA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000023; Organic compounds; Benzenoids; Naphthalenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106662.txt b/BAFG/MSBNK-BAFG-CSL2311106662.txt index ece3838fe1b..e17f4536e98 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106662.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106662.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc2cc(ccc2c1)C(C)C(O)=O CH$IUPAC: InChI=1S/C14H14O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16) CH$LINK: CAS 22204-53-1 CH$LINK: INCHIKEY CMWTZPSULFXXJA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000023; Organic compounds; Benzenoids; Naphthalenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106663.txt b/BAFG/MSBNK-BAFG-CSL2311106663.txt index 8cb5e6e6c79..6cc6693fd1d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106663.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106663.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc2cc(ccc2c1)C(C)C(O)=O CH$IUPAC: InChI=1S/C14H14O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16) CH$LINK: CAS 22204-53-1 CH$LINK: INCHIKEY CMWTZPSULFXXJA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000023; Organic compounds; Benzenoids; Naphthalenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106664.txt b/BAFG/MSBNK-BAFG-CSL2311106664.txt index 1123cc7cd7c..a31cce156bb 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106664.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106664.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc2cc(ccc2c1)C(C)C(O)=O CH$IUPAC: InChI=1S/C14H14O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16) CH$LINK: CAS 22204-53-1 CH$LINK: INCHIKEY CMWTZPSULFXXJA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000023; Organic compounds; Benzenoids; Naphthalenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106665.txt b/BAFG/MSBNK-BAFG-CSL2311106665.txt index dcd24616e06..85e6d0cb325 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106665.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106665.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc2cc(ccc2c1)C(C)C(O)=O CH$IUPAC: InChI=1S/C14H14O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16) CH$LINK: CAS 22204-53-1 CH$LINK: INCHIKEY CMWTZPSULFXXJA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000023; Organic compounds; Benzenoids; Naphthalenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106666.txt b/BAFG/MSBNK-BAFG-CSL2311106666.txt index 4b57a7c2ba5..5ca3edf7efd 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106666.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106666.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc2cc(ccc2c1)C(C)C(O)=O CH$IUPAC: InChI=1S/C14H14O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16) CH$LINK: CAS 22204-53-1 CH$LINK: INCHIKEY CMWTZPSULFXXJA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000023; Organic compounds; Benzenoids; Naphthalenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106667.txt b/BAFG/MSBNK-BAFG-CSL2311106667.txt index 0bfcdbaa048..40be8feeadf 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106667.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106667.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc2cc(ccc2c1)C(C)C(O)=O CH$IUPAC: InChI=1S/C14H14O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16) CH$LINK: CAS 22204-53-1 CH$LINK: INCHIKEY CMWTZPSULFXXJA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000023; Organic compounds; Benzenoids; Naphthalenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106668.txt b/BAFG/MSBNK-BAFG-CSL2311106668.txt index 7e5bbbd27e9..20472e6d2eb 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106668.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106668.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc2cc(ccc2c1)C(C)C(O)=O CH$IUPAC: InChI=1S/C14H14O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16) CH$LINK: CAS 22204-53-1 CH$LINK: INCHIKEY CMWTZPSULFXXJA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000023; Organic compounds; Benzenoids; Naphthalenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106669.txt b/BAFG/MSBNK-BAFG-CSL2311106669.txt index ef63aafbcba..0eee3c67f1f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106669.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106669.txt @@ -15,6 +15,7 @@ CH$SMILES: NC(=O)N1c2ccccc2CC(=O)c3ccccc13 CH$IUPAC: InChI=1S/C15H12N2O2/c16-15(19)17-12-7-3-1-5-10(12)9-14(18)11-6-2-4-8-13(11)17/h1-8H,9H2,(H2,16,19) CH$LINK: CAS 28721-07-5 CH$LINK: INCHIKEY CTRLABGOLIVAIY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000320; Organic compounds; Organoheterocyclic compounds; Benzazepines; Dibenzazepines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106670.txt b/BAFG/MSBNK-BAFG-CSL2311106670.txt index 624c7e75c3a..faf32114738 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106670.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106670.txt @@ -15,6 +15,7 @@ CH$SMILES: NC(=O)N1c2ccccc2CC(=O)c3ccccc13 CH$IUPAC: InChI=1S/C15H12N2O2/c16-15(19)17-12-7-3-1-5-10(12)9-14(18)11-6-2-4-8-13(11)17/h1-8H,9H2,(H2,16,19) CH$LINK: CAS 28721-07-5 CH$LINK: INCHIKEY CTRLABGOLIVAIY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000320; Organic compounds; Organoheterocyclic compounds; Benzazepines; Dibenzazepines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106671.txt b/BAFG/MSBNK-BAFG-CSL2311106671.txt index 1b406089daf..ecf2cd635bf 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106671.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106671.txt @@ -15,6 +15,7 @@ CH$SMILES: NC(=O)N1c2ccccc2CC(=O)c3ccccc13 CH$IUPAC: InChI=1S/C15H12N2O2/c16-15(19)17-12-7-3-1-5-10(12)9-14(18)11-6-2-4-8-13(11)17/h1-8H,9H2,(H2,16,19) CH$LINK: CAS 28721-07-5 CH$LINK: INCHIKEY CTRLABGOLIVAIY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000320; Organic compounds; Organoheterocyclic compounds; Benzazepines; Dibenzazepines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106672.txt b/BAFG/MSBNK-BAFG-CSL2311106672.txt index c19fd53a08c..a59f5338622 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106672.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106672.txt @@ -15,6 +15,7 @@ CH$SMILES: NC(=O)N1c2ccccc2CC(=O)c3ccccc13 CH$IUPAC: InChI=1S/C15H12N2O2/c16-15(19)17-12-7-3-1-5-10(12)9-14(18)11-6-2-4-8-13(11)17/h1-8H,9H2,(H2,16,19) CH$LINK: CAS 28721-07-5 CH$LINK: INCHIKEY CTRLABGOLIVAIY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000320; Organic compounds; Organoheterocyclic compounds; Benzazepines; Dibenzazepines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106673.txt b/BAFG/MSBNK-BAFG-CSL2311106673.txt index 23740269f0a..3d2fe4a1663 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106673.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106673.txt @@ -15,6 +15,7 @@ CH$SMILES: NC(=O)N1c2ccccc2CC(=O)c3ccccc13 CH$IUPAC: InChI=1S/C15H12N2O2/c16-15(19)17-12-7-3-1-5-10(12)9-14(18)11-6-2-4-8-13(11)17/h1-8H,9H2,(H2,16,19) CH$LINK: CAS 28721-07-5 CH$LINK: INCHIKEY CTRLABGOLIVAIY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000320; Organic compounds; Organoheterocyclic compounds; Benzazepines; Dibenzazepines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106674.txt b/BAFG/MSBNK-BAFG-CSL2311106674.txt index 9328c51362f..9e34847749a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106674.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106674.txt @@ -15,6 +15,7 @@ CH$SMILES: NC(=O)N1c2ccccc2CC(=O)c3ccccc13 CH$IUPAC: InChI=1S/C15H12N2O2/c16-15(19)17-12-7-3-1-5-10(12)9-14(18)11-6-2-4-8-13(11)17/h1-8H,9H2,(H2,16,19) CH$LINK: CAS 28721-07-5 CH$LINK: INCHIKEY CTRLABGOLIVAIY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000320; Organic compounds; Organoheterocyclic compounds; Benzazepines; Dibenzazepines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106675.txt b/BAFG/MSBNK-BAFG-CSL2311106675.txt index f461f7af36e..dc1f588fd8e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106675.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106675.txt @@ -15,6 +15,7 @@ CH$SMILES: NC(=O)N1c2ccccc2CC(=O)c3ccccc13 CH$IUPAC: InChI=1S/C15H12N2O2/c16-15(19)17-12-7-3-1-5-10(12)9-14(18)11-6-2-4-8-13(11)17/h1-8H,9H2,(H2,16,19) CH$LINK: CAS 28721-07-5 CH$LINK: INCHIKEY CTRLABGOLIVAIY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000320; Organic compounds; Organoheterocyclic compounds; Benzazepines; Dibenzazepines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106676.txt b/BAFG/MSBNK-BAFG-CSL2311106676.txt index 1475f95d582..6cdc77671e7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106676.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106676.txt @@ -15,6 +15,7 @@ CH$SMILES: NC(=O)N1c2ccccc2CC(=O)c3ccccc13 CH$IUPAC: InChI=1S/C15H12N2O2/c16-15(19)17-12-7-3-1-5-10(12)9-14(18)11-6-2-4-8-13(11)17/h1-8H,9H2,(H2,16,19) CH$LINK: CAS 28721-07-5 CH$LINK: INCHIKEY CTRLABGOLIVAIY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000320; Organic compounds; Organoheterocyclic compounds; Benzazepines; Dibenzazepines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106677.txt b/BAFG/MSBNK-BAFG-CSL2311106677.txt index f4270501ac9..e86b4d8e1bf 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106677.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106677.txt @@ -15,6 +15,7 @@ CH$SMILES: NC(=O)N1c2ccccc2CC(=O)c3ccccc13 CH$IUPAC: InChI=1S/C15H12N2O2/c16-15(19)17-12-7-3-1-5-10(12)9-14(18)11-6-2-4-8-13(11)17/h1-8H,9H2,(H2,16,19) CH$LINK: CAS 28721-07-5 CH$LINK: INCHIKEY CTRLABGOLIVAIY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000320; Organic compounds; Organoheterocyclic compounds; Benzazepines; Dibenzazepines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106678.txt b/BAFG/MSBNK-BAFG-CSL2311106678.txt index cddb41c2a08..6df9bf972b3 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106678.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106678.txt @@ -15,6 +15,7 @@ CH$SMILES: NC(=O)N1c2ccccc2CC(=O)c3ccccc13 CH$IUPAC: InChI=1S/C15H12N2O2/c16-15(19)17-12-7-3-1-5-10(12)9-14(18)11-6-2-4-8-13(11)17/h1-8H,9H2,(H2,16,19) CH$LINK: CAS 28721-07-5 CH$LINK: INCHIKEY CTRLABGOLIVAIY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000320; Organic compounds; Organoheterocyclic compounds; Benzazepines; Dibenzazepines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106679.txt b/BAFG/MSBNK-BAFG-CSL2311106679.txt index 729f768d6d2..7c50f7dd630 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106679.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106679.txt @@ -15,6 +15,7 @@ CH$SMILES: NC(=O)N1c2ccccc2CC(=O)c3ccccc13 CH$IUPAC: InChI=1S/C15H12N2O2/c16-15(19)17-12-7-3-1-5-10(12)9-14(18)11-6-2-4-8-13(11)17/h1-8H,9H2,(H2,16,19) CH$LINK: CAS 28721-07-5 CH$LINK: INCHIKEY CTRLABGOLIVAIY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000320; Organic compounds; Organoheterocyclic compounds; Benzazepines; Dibenzazepines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106680.txt b/BAFG/MSBNK-BAFG-CSL2311106680.txt index 9e06e681159..42cbc339c4a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106680.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106680.txt @@ -15,6 +15,7 @@ CH$SMILES: NC(=O)N1c2ccccc2CC(=O)c3ccccc13 CH$IUPAC: InChI=1S/C15H12N2O2/c16-15(19)17-12-7-3-1-5-10(12)9-14(18)11-6-2-4-8-13(11)17/h1-8H,9H2,(H2,16,19) CH$LINK: CAS 28721-07-5 CH$LINK: INCHIKEY CTRLABGOLIVAIY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000320; Organic compounds; Organoheterocyclic compounds; Benzazepines; Dibenzazepines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106681.txt b/BAFG/MSBNK-BAFG-CSL2311106681.txt index 744c1d2547a..126e24f6599 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106681.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106681.txt @@ -15,6 +15,7 @@ CH$SMILES: NC(=O)N1c2ccccc2CC(=O)c3ccccc13 CH$IUPAC: InChI=1S/C15H12N2O2/c16-15(19)17-12-7-3-1-5-10(12)9-14(18)11-6-2-4-8-13(11)17/h1-8H,9H2,(H2,16,19) CH$LINK: CAS 28721-07-5 CH$LINK: INCHIKEY CTRLABGOLIVAIY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000320; Organic compounds; Organoheterocyclic compounds; Benzazepines; Dibenzazepines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106682.txt b/BAFG/MSBNK-BAFG-CSL2311106682.txt index a65a9fcebb6..d3d8192e06d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106682.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106682.txt @@ -15,6 +15,7 @@ CH$SMILES: NC(=O)N1c2ccccc2CC(=O)c3ccccc13 CH$IUPAC: InChI=1S/C15H12N2O2/c16-15(19)17-12-7-3-1-5-10(12)9-14(18)11-6-2-4-8-13(11)17/h1-8H,9H2,(H2,16,19) CH$LINK: CAS 28721-07-5 CH$LINK: INCHIKEY CTRLABGOLIVAIY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000320; Organic compounds; Organoheterocyclic compounds; Benzazepines; Dibenzazepines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106683.txt b/BAFG/MSBNK-BAFG-CSL2311106683.txt index 95a9af0ac1d..385d1dd5fcc 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106683.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106683.txt @@ -15,6 +15,7 @@ CH$SMILES: NC(=O)N1c2ccccc2CC(=O)c3ccccc13 CH$IUPAC: InChI=1S/C15H12N2O2/c16-15(19)17-12-7-3-1-5-10(12)9-14(18)11-6-2-4-8-13(11)17/h1-8H,9H2,(H2,16,19) CH$LINK: CAS 28721-07-5 CH$LINK: INCHIKEY CTRLABGOLIVAIY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000320; Organic compounds; Organoheterocyclic compounds; Benzazepines; Dibenzazepines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106684.txt b/BAFG/MSBNK-BAFG-CSL2311106684.txt index 1e2dace813e..0e67dad7a4d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106684.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106684.txt @@ -15,6 +15,7 @@ CH$SMILES: NC(=O)N1c2ccccc2CC(=O)c3ccccc13 CH$IUPAC: InChI=1S/C15H12N2O2/c16-15(19)17-12-7-3-1-5-10(12)9-14(18)11-6-2-4-8-13(11)17/h1-8H,9H2,(H2,16,19) CH$LINK: CAS 28721-07-5 CH$LINK: INCHIKEY CTRLABGOLIVAIY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000320; Organic compounds; Organoheterocyclic compounds; Benzazepines; Dibenzazepines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106685.txt b/BAFG/MSBNK-BAFG-CSL2311106685.txt index f79ad443738..a9a05680db0 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106685.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106685.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@@]1([C@H]2[C@@H]([C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC CH$IUPAC: InChI=1S/C22H24N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,12-14,17,25-26,28,30,32-33H,1-3H3,(H2,23,31)/t12-,13-,14+,17+,21-,22+/m1/s1 CH$LINK: CAS 79-57-2 CH$LINK: INCHIKEY OWFJMIVZYSDULZ-PXOLEDIWSA-N +CH$LINK: ChemOnt CHEMONTID:0000181; Organic compounds; Phenylpropanoids and polyketides; Tetracyclines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106686.txt b/BAFG/MSBNK-BAFG-CSL2311106686.txt index f0a349af7ef..a282ff50b13 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106686.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106686.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@@]1([C@H]2[C@@H]([C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC CH$IUPAC: InChI=1S/C22H24N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,12-14,17,25-26,28,30,32-33H,1-3H3,(H2,23,31)/t12-,13-,14+,17+,21-,22+/m1/s1 CH$LINK: CAS 79-57-2 CH$LINK: INCHIKEY OWFJMIVZYSDULZ-PXOLEDIWSA-N +CH$LINK: ChemOnt CHEMONTID:0000181; Organic compounds; Phenylpropanoids and polyketides; Tetracyclines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106687.txt b/BAFG/MSBNK-BAFG-CSL2311106687.txt index aa838d603f6..3509d024f48 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106687.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106687.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@@]1([C@H]2[C@@H]([C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC CH$IUPAC: InChI=1S/C22H24N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,12-14,17,25-26,28,30,32-33H,1-3H3,(H2,23,31)/t12-,13-,14+,17+,21-,22+/m1/s1 CH$LINK: CAS 79-57-2 CH$LINK: INCHIKEY OWFJMIVZYSDULZ-PXOLEDIWSA-N +CH$LINK: ChemOnt CHEMONTID:0000181; Organic compounds; Phenylpropanoids and polyketides; Tetracyclines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106688.txt b/BAFG/MSBNK-BAFG-CSL2311106688.txt index f1076baff3d..8ec79e93a75 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106688.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106688.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@@]1([C@H]2[C@@H]([C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC CH$IUPAC: InChI=1S/C22H24N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,12-14,17,25-26,28,30,32-33H,1-3H3,(H2,23,31)/t12-,13-,14+,17+,21-,22+/m1/s1 CH$LINK: CAS 79-57-2 CH$LINK: INCHIKEY OWFJMIVZYSDULZ-PXOLEDIWSA-N +CH$LINK: ChemOnt CHEMONTID:0000181; Organic compounds; Phenylpropanoids and polyketides; Tetracyclines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106689.txt b/BAFG/MSBNK-BAFG-CSL2311106689.txt index 3d208d28dd7..387229e5076 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106689.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106689.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@@]1([C@H]2[C@@H]([C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC CH$IUPAC: InChI=1S/C22H24N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,12-14,17,25-26,28,30,32-33H,1-3H3,(H2,23,31)/t12-,13-,14+,17+,21-,22+/m1/s1 CH$LINK: CAS 79-57-2 CH$LINK: INCHIKEY OWFJMIVZYSDULZ-PXOLEDIWSA-N +CH$LINK: ChemOnt CHEMONTID:0000181; Organic compounds; Phenylpropanoids and polyketides; Tetracyclines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106690.txt b/BAFG/MSBNK-BAFG-CSL2311106690.txt index 4aec0e26ac9..bd4a1c3aa85 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106690.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106690.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@@]1([C@H]2[C@@H]([C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC CH$IUPAC: InChI=1S/C22H24N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,12-14,17,25-26,28,30,32-33H,1-3H3,(H2,23,31)/t12-,13-,14+,17+,21-,22+/m1/s1 CH$LINK: CAS 79-57-2 CH$LINK: INCHIKEY OWFJMIVZYSDULZ-PXOLEDIWSA-N +CH$LINK: ChemOnt CHEMONTID:0000181; Organic compounds; Phenylpropanoids and polyketides; Tetracyclines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106691.txt b/BAFG/MSBNK-BAFG-CSL2311106691.txt index abc4a4cef02..b8e271ec237 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106691.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106691.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@@]1([C@H]2[C@@H]([C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC CH$IUPAC: InChI=1S/C22H24N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,12-14,17,25-26,28,30,32-33H,1-3H3,(H2,23,31)/t12-,13-,14+,17+,21-,22+/m1/s1 CH$LINK: CAS 79-57-2 CH$LINK: INCHIKEY OWFJMIVZYSDULZ-PXOLEDIWSA-N +CH$LINK: ChemOnt CHEMONTID:0000181; Organic compounds; Phenylpropanoids and polyketides; Tetracyclines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106692.txt b/BAFG/MSBNK-BAFG-CSL2311106692.txt index b6dc2845758..2341a7df656 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106692.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106692.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@@]1([C@H]2[C@@H]([C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC CH$IUPAC: InChI=1S/C22H24N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,12-14,17,25-26,28,30,32-33H,1-3H3,(H2,23,31)/t12-,13-,14+,17+,21-,22+/m1/s1 CH$LINK: CAS 79-57-2 CH$LINK: INCHIKEY OWFJMIVZYSDULZ-PXOLEDIWSA-N +CH$LINK: ChemOnt CHEMONTID:0000181; Organic compounds; Phenylpropanoids and polyketides; Tetracyclines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106693.txt b/BAFG/MSBNK-BAFG-CSL2311106693.txt index 8940ff6b08f..f0eb5abbce0 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106693.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106693.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@@]1([C@H]2[C@@H]([C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC CH$IUPAC: InChI=1S/C22H24N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,12-14,17,25-26,28,30,32-33H,1-3H3,(H2,23,31)/t12-,13-,14+,17+,21-,22+/m1/s1 CH$LINK: CAS 79-57-2 CH$LINK: INCHIKEY OWFJMIVZYSDULZ-PXOLEDIWSA-N +CH$LINK: ChemOnt CHEMONTID:0000181; Organic compounds; Phenylpropanoids and polyketides; Tetracyclines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106694.txt b/BAFG/MSBNK-BAFG-CSL2311106694.txt index 4b73a4359eb..bc9ead4342c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106694.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106694.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@@]1([C@H]2[C@@H]([C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC CH$IUPAC: InChI=1S/C22H24N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,12-14,17,25-26,28,30,32-33H,1-3H3,(H2,23,31)/t12-,13-,14+,17+,21-,22+/m1/s1 CH$LINK: CAS 79-57-2 CH$LINK: INCHIKEY OWFJMIVZYSDULZ-PXOLEDIWSA-N +CH$LINK: ChemOnt CHEMONTID:0000181; Organic compounds; Phenylpropanoids and polyketides; Tetracyclines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106695.txt b/BAFG/MSBNK-BAFG-CSL2311106695.txt index ffb0e8cc054..5be43779ea3 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106695.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106695.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@@]1([C@H]2[C@@H]([C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC CH$IUPAC: InChI=1S/C22H24N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,12-14,17,25-26,28,30,32-33H,1-3H3,(H2,23,31)/t12-,13-,14+,17+,21-,22+/m1/s1 CH$LINK: CAS 79-57-2 CH$LINK: INCHIKEY OWFJMIVZYSDULZ-PXOLEDIWSA-N +CH$LINK: ChemOnt CHEMONTID:0000181; Organic compounds; Phenylpropanoids and polyketides; Tetracyclines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106696.txt b/BAFG/MSBNK-BAFG-CSL2311106696.txt index e91b62673c9..d71ee12d52f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106696.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106696.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@@]1([C@H]2[C@@H]([C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC CH$IUPAC: InChI=1S/C22H24N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,12-14,17,25-26,28,30,32-33H,1-3H3,(H2,23,31)/t12-,13-,14+,17+,21-,22+/m1/s1 CH$LINK: CAS 79-57-2 CH$LINK: INCHIKEY OWFJMIVZYSDULZ-PXOLEDIWSA-N +CH$LINK: ChemOnt CHEMONTID:0000181; Organic compounds; Phenylpropanoids and polyketides; Tetracyclines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106697.txt b/BAFG/MSBNK-BAFG-CSL2311106697.txt index c76072b5073..6d743c5b84c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106697.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106697.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@@]1([C@H]2[C@@H]([C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC CH$IUPAC: InChI=1S/C22H24N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,12-14,17,25-26,28,30,32-33H,1-3H3,(H2,23,31)/t12-,13-,14+,17+,21-,22+/m1/s1 CH$LINK: CAS 79-57-2 CH$LINK: INCHIKEY OWFJMIVZYSDULZ-PXOLEDIWSA-N +CH$LINK: ChemOnt CHEMONTID:0000181; Organic compounds; Phenylpropanoids and polyketides; Tetracyclines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106698.txt b/BAFG/MSBNK-BAFG-CSL2311106698.txt index 1bda8f23ee7..54fabb699f4 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106698.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106698.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@@]1([C@H]2[C@@H]([C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC CH$IUPAC: InChI=1S/C22H24N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,12-14,17,25-26,28,30,32-33H,1-3H3,(H2,23,31)/t12-,13-,14+,17+,21-,22+/m1/s1 CH$LINK: CAS 79-57-2 CH$LINK: INCHIKEY OWFJMIVZYSDULZ-PXOLEDIWSA-N +CH$LINK: ChemOnt CHEMONTID:0000181; Organic compounds; Phenylpropanoids and polyketides; Tetracyclines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106699.txt b/BAFG/MSBNK-BAFG-CSL2311106699.txt index bc377d0e08c..573c23fc52e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106699.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106699.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@@]1([C@H]2[C@@H]([C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC CH$IUPAC: InChI=1S/C22H24N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,12-14,17,25-26,28,30,32-33H,1-3H3,(H2,23,31)/t12-,13-,14+,17+,21-,22+/m1/s1 CH$LINK: CAS 79-57-2 CH$LINK: INCHIKEY OWFJMIVZYSDULZ-PXOLEDIWSA-N +CH$LINK: ChemOnt CHEMONTID:0000181; Organic compounds; Phenylpropanoids and polyketides; Tetracyclines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106700.txt b/BAFG/MSBNK-BAFG-CSL2311106700.txt index 5c1afef71a9..7af0558140f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106700.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106700.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@@]1([C@H]2[C@@H]([C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC CH$IUPAC: InChI=1S/C22H24N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,12-14,17,25-26,28,30,32-33H,1-3H3,(H2,23,31)/t12-,13-,14+,17+,21-,22+/m1/s1 CH$LINK: CAS 79-57-2 CH$LINK: INCHIKEY OWFJMIVZYSDULZ-PXOLEDIWSA-N +CH$LINK: ChemOnt CHEMONTID:0000181; Organic compounds; Phenylpropanoids and polyketides; Tetracyclines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106701.txt b/BAFG/MSBNK-BAFG-CSL2311106701.txt index 36342e0abd8..1ef585ce3fa 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106701.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106701.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cc(Nc2ccccc2C(O)=O)ccc1Cl CH$IUPAC: InChI=1S/C14H12ClNO2/c1-9-8-10(6-7-12(9)15)16-13-5-3-2-4-11(13)14(17)18/h2-8,16H,1H3,(H,17,18) CH$LINK: CAS 13710-19-5 CH$LINK: INCHIKEY QDNMBJXNLJFNHT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106702.txt b/BAFG/MSBNK-BAFG-CSL2311106702.txt index 179db674abd..b4c091d5f90 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106702.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106702.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cc(Nc2ccccc2C(O)=O)ccc1Cl CH$IUPAC: InChI=1S/C14H12ClNO2/c1-9-8-10(6-7-12(9)15)16-13-5-3-2-4-11(13)14(17)18/h2-8,16H,1H3,(H,17,18) CH$LINK: CAS 13710-19-5 CH$LINK: INCHIKEY QDNMBJXNLJFNHT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106703.txt b/BAFG/MSBNK-BAFG-CSL2311106703.txt index 7543d749ae2..dd4d3a255c6 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106703.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106703.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cc(Nc2ccccc2C(O)=O)ccc1Cl CH$IUPAC: InChI=1S/C14H12ClNO2/c1-9-8-10(6-7-12(9)15)16-13-5-3-2-4-11(13)14(17)18/h2-8,16H,1H3,(H,17,18) CH$LINK: CAS 13710-19-5 CH$LINK: INCHIKEY QDNMBJXNLJFNHT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106704.txt b/BAFG/MSBNK-BAFG-CSL2311106704.txt index 8e714ddcbef..86c0d20d4b1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106704.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106704.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cc(Nc2ccccc2C(O)=O)ccc1Cl CH$IUPAC: InChI=1S/C14H12ClNO2/c1-9-8-10(6-7-12(9)15)16-13-5-3-2-4-11(13)14(17)18/h2-8,16H,1H3,(H,17,18) CH$LINK: CAS 13710-19-5 CH$LINK: INCHIKEY QDNMBJXNLJFNHT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106705.txt b/BAFG/MSBNK-BAFG-CSL2311106705.txt index 679cf98a347..a89641eada1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106705.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106705.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cc(Nc2ccccc2C(O)=O)ccc1Cl CH$IUPAC: InChI=1S/C14H12ClNO2/c1-9-8-10(6-7-12(9)15)16-13-5-3-2-4-11(13)14(17)18/h2-8,16H,1H3,(H,17,18) CH$LINK: CAS 13710-19-5 CH$LINK: INCHIKEY QDNMBJXNLJFNHT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106706.txt b/BAFG/MSBNK-BAFG-CSL2311106706.txt index b863303e398..4cc82b1e972 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106706.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106706.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cc(Nc2ccccc2C(O)=O)ccc1Cl CH$IUPAC: InChI=1S/C14H12ClNO2/c1-9-8-10(6-7-12(9)15)16-13-5-3-2-4-11(13)14(17)18/h2-8,16H,1H3,(H,17,18) CH$LINK: CAS 13710-19-5 CH$LINK: INCHIKEY QDNMBJXNLJFNHT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106707.txt b/BAFG/MSBNK-BAFG-CSL2311106707.txt index 209f6ba05b9..48b04ffa93b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106707.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106707.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cc(Nc2ccccc2C(O)=O)ccc1Cl CH$IUPAC: InChI=1S/C14H12ClNO2/c1-9-8-10(6-7-12(9)15)16-13-5-3-2-4-11(13)14(17)18/h2-8,16H,1H3,(H,17,18) CH$LINK: CAS 13710-19-5 CH$LINK: INCHIKEY QDNMBJXNLJFNHT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106708.txt b/BAFG/MSBNK-BAFG-CSL2311106708.txt index 68ba2b1a68e..59d253e5bb8 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106708.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106708.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cc(Nc2ccccc2C(O)=O)ccc1Cl CH$IUPAC: InChI=1S/C14H12ClNO2/c1-9-8-10(6-7-12(9)15)16-13-5-3-2-4-11(13)14(17)18/h2-8,16H,1H3,(H,17,18) CH$LINK: CAS 13710-19-5 CH$LINK: INCHIKEY QDNMBJXNLJFNHT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106709.txt b/BAFG/MSBNK-BAFG-CSL2311106709.txt index b6ba0dd544b..ca42e0c5ba8 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106709.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106709.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cc(Nc2ccccc2C(O)=O)ccc1Cl CH$IUPAC: InChI=1S/C14H12ClNO2/c1-9-8-10(6-7-12(9)15)16-13-5-3-2-4-11(13)14(17)18/h2-8,16H,1H3,(H,17,18) CH$LINK: CAS 13710-19-5 CH$LINK: INCHIKEY QDNMBJXNLJFNHT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106710.txt b/BAFG/MSBNK-BAFG-CSL2311106710.txt index a9ead6635c1..f23d7b9f44c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106710.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106710.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cc(Nc2ccccc2C(O)=O)ccc1Cl CH$IUPAC: InChI=1S/C14H12ClNO2/c1-9-8-10(6-7-12(9)15)16-13-5-3-2-4-11(13)14(17)18/h2-8,16H,1H3,(H,17,18) CH$LINK: CAS 13710-19-5 CH$LINK: INCHIKEY QDNMBJXNLJFNHT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106711.txt b/BAFG/MSBNK-BAFG-CSL2311106711.txt index b971b61ed72..6661ae49758 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106711.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106711.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cc(Nc2ccccc2C(O)=O)ccc1Cl CH$IUPAC: InChI=1S/C14H12ClNO2/c1-9-8-10(6-7-12(9)15)16-13-5-3-2-4-11(13)14(17)18/h2-8,16H,1H3,(H,17,18) CH$LINK: CAS 13710-19-5 CH$LINK: INCHIKEY QDNMBJXNLJFNHT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106712.txt b/BAFG/MSBNK-BAFG-CSL2311106712.txt index faedc1c34b2..132297c2de4 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106712.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106712.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cc(Nc2ccccc2C(O)=O)ccc1Cl CH$IUPAC: InChI=1S/C14H12ClNO2/c1-9-8-10(6-7-12(9)15)16-13-5-3-2-4-11(13)14(17)18/h2-8,16H,1H3,(H,17,18) CH$LINK: CAS 13710-19-5 CH$LINK: INCHIKEY QDNMBJXNLJFNHT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106713.txt b/BAFG/MSBNK-BAFG-CSL2311106713.txt index 0c6a4c386cb..a8ea368d997 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106713.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106713.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cc(Nc2ccccc2C(O)=O)ccc1Cl CH$IUPAC: InChI=1S/C14H12ClNO2/c1-9-8-10(6-7-12(9)15)16-13-5-3-2-4-11(13)14(17)18/h2-8,16H,1H3,(H,17,18) CH$LINK: CAS 13710-19-5 CH$LINK: INCHIKEY QDNMBJXNLJFNHT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106714.txt b/BAFG/MSBNK-BAFG-CSL2311106714.txt index 2889aae52f8..75224cba90f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106714.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106714.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cc(Nc2ccccc2C(O)=O)ccc1Cl CH$IUPAC: InChI=1S/C14H12ClNO2/c1-9-8-10(6-7-12(9)15)16-13-5-3-2-4-11(13)14(17)18/h2-8,16H,1H3,(H,17,18) CH$LINK: CAS 13710-19-5 CH$LINK: INCHIKEY QDNMBJXNLJFNHT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106715.txt b/BAFG/MSBNK-BAFG-CSL2311106715.txt index f8956cc2685..5c73cd70b67 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106715.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106715.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cc(Nc2ccccc2C(O)=O)ccc1Cl CH$IUPAC: InChI=1S/C14H12ClNO2/c1-9-8-10(6-7-12(9)15)16-13-5-3-2-4-11(13)14(17)18/h2-8,16H,1H3,(H,17,18) CH$LINK: CAS 13710-19-5 CH$LINK: INCHIKEY QDNMBJXNLJFNHT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106716.txt b/BAFG/MSBNK-BAFG-CSL2311106716.txt index b00515f7e4f..57900535480 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106716.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106716.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cc(Nc2ccccc2C(O)=O)ccc1Cl CH$IUPAC: InChI=1S/C14H12ClNO2/c1-9-8-10(6-7-12(9)15)16-13-5-3-2-4-11(13)14(17)18/h2-8,16H,1H3,(H,17,18) CH$LINK: CAS 13710-19-5 CH$LINK: INCHIKEY QDNMBJXNLJFNHT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106717.txt b/BAFG/MSBNK-BAFG-CSL2311106717.txt index bdb6be50a6a..0e8879a61b5 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106717.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106717.txt @@ -15,6 +15,7 @@ CH$SMILES: CSc1nc(NC2CC2)nc(NC(C)(C)C)n1 CH$IUPAC: InChI=1S/C11H19N5S/c1-11(2,3)16-9-13-8(12-7-5-6-7)14-10(15-9)17-4/h7H,5-6H2,1-4H3,(H2,12,13,14,15,16) CH$LINK: CAS 28159-98-0 CH$LINK: INCHIKEY HDHLIWCXDDZUFH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004105; Organic compounds; Organoheterocyclic compounds; Triazines; 1,3,5-triazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106718.txt b/BAFG/MSBNK-BAFG-CSL2311106718.txt index 8416893fe35..de28a16f430 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106718.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106718.txt @@ -15,6 +15,7 @@ CH$SMILES: CSc1nc(NC2CC2)nc(NC(C)(C)C)n1 CH$IUPAC: InChI=1S/C11H19N5S/c1-11(2,3)16-9-13-8(12-7-5-6-7)14-10(15-9)17-4/h7H,5-6H2,1-4H3,(H2,12,13,14,15,16) CH$LINK: CAS 28159-98-0 CH$LINK: INCHIKEY HDHLIWCXDDZUFH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004105; Organic compounds; Organoheterocyclic compounds; Triazines; 1,3,5-triazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106719.txt b/BAFG/MSBNK-BAFG-CSL2311106719.txt index 638dad80da2..08b2439bc96 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106719.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106719.txt @@ -15,6 +15,7 @@ CH$SMILES: CSc1nc(NC2CC2)nc(NC(C)(C)C)n1 CH$IUPAC: InChI=1S/C11H19N5S/c1-11(2,3)16-9-13-8(12-7-5-6-7)14-10(15-9)17-4/h7H,5-6H2,1-4H3,(H2,12,13,14,15,16) CH$LINK: CAS 28159-98-0 CH$LINK: INCHIKEY HDHLIWCXDDZUFH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004105; Organic compounds; Organoheterocyclic compounds; Triazines; 1,3,5-triazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106720.txt b/BAFG/MSBNK-BAFG-CSL2311106720.txt index bcb38eda283..ebf0e6f2f00 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106720.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106720.txt @@ -15,6 +15,7 @@ CH$SMILES: CSc1nc(NC2CC2)nc(NC(C)(C)C)n1 CH$IUPAC: InChI=1S/C11H19N5S/c1-11(2,3)16-9-13-8(12-7-5-6-7)14-10(15-9)17-4/h7H,5-6H2,1-4H3,(H2,12,13,14,15,16) CH$LINK: CAS 28159-98-0 CH$LINK: INCHIKEY HDHLIWCXDDZUFH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004105; Organic compounds; Organoheterocyclic compounds; Triazines; 1,3,5-triazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106721.txt b/BAFG/MSBNK-BAFG-CSL2311106721.txt index becfc36c49e..0210711e389 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106721.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106721.txt @@ -15,6 +15,7 @@ CH$SMILES: CSc1nc(NC2CC2)nc(NC(C)(C)C)n1 CH$IUPAC: InChI=1S/C11H19N5S/c1-11(2,3)16-9-13-8(12-7-5-6-7)14-10(15-9)17-4/h7H,5-6H2,1-4H3,(H2,12,13,14,15,16) CH$LINK: CAS 28159-98-0 CH$LINK: INCHIKEY HDHLIWCXDDZUFH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004105; Organic compounds; Organoheterocyclic compounds; Triazines; 1,3,5-triazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106722.txt b/BAFG/MSBNK-BAFG-CSL2311106722.txt index 582e30d94d7..2bca38901a2 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106722.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106722.txt @@ -15,6 +15,7 @@ CH$SMILES: CSc1nc(NC2CC2)nc(NC(C)(C)C)n1 CH$IUPAC: InChI=1S/C11H19N5S/c1-11(2,3)16-9-13-8(12-7-5-6-7)14-10(15-9)17-4/h7H,5-6H2,1-4H3,(H2,12,13,14,15,16) CH$LINK: CAS 28159-98-0 CH$LINK: INCHIKEY HDHLIWCXDDZUFH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004105; Organic compounds; Organoheterocyclic compounds; Triazines; 1,3,5-triazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106723.txt b/BAFG/MSBNK-BAFG-CSL2311106723.txt index 602d523b99c..caebe76c653 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106723.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106723.txt @@ -15,6 +15,7 @@ CH$SMILES: CSc1nc(NC2CC2)nc(NC(C)(C)C)n1 CH$IUPAC: InChI=1S/C11H19N5S/c1-11(2,3)16-9-13-8(12-7-5-6-7)14-10(15-9)17-4/h7H,5-6H2,1-4H3,(H2,12,13,14,15,16) CH$LINK: CAS 28159-98-0 CH$LINK: INCHIKEY HDHLIWCXDDZUFH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004105; Organic compounds; Organoheterocyclic compounds; Triazines; 1,3,5-triazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106724.txt b/BAFG/MSBNK-BAFG-CSL2311106724.txt index 4dbcd898496..73a07dc78f7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106724.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106724.txt @@ -15,6 +15,7 @@ CH$SMILES: CSc1nc(NC2CC2)nc(NC(C)(C)C)n1 CH$IUPAC: InChI=1S/C11H19N5S/c1-11(2,3)16-9-13-8(12-7-5-6-7)14-10(15-9)17-4/h7H,5-6H2,1-4H3,(H2,12,13,14,15,16) CH$LINK: CAS 28159-98-0 CH$LINK: INCHIKEY HDHLIWCXDDZUFH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004105; Organic compounds; Organoheterocyclic compounds; Triazines; 1,3,5-triazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106725.txt b/BAFG/MSBNK-BAFG-CSL2311106725.txt index 9f5aac1d1ff..dc5af3c79ce 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106725.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106725.txt @@ -15,6 +15,7 @@ CH$SMILES: CSc1nc(NC2CC2)nc(NC(C)(C)C)n1 CH$IUPAC: InChI=1S/C11H19N5S/c1-11(2,3)16-9-13-8(12-7-5-6-7)14-10(15-9)17-4/h7H,5-6H2,1-4H3,(H2,12,13,14,15,16) CH$LINK: CAS 28159-98-0 CH$LINK: INCHIKEY HDHLIWCXDDZUFH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004105; Organic compounds; Organoheterocyclic compounds; Triazines; 1,3,5-triazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106726.txt b/BAFG/MSBNK-BAFG-CSL2311106726.txt index d2f259dc39f..d0e22289dfd 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106726.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106726.txt @@ -15,6 +15,7 @@ CH$SMILES: CSc1nc(NC2CC2)nc(NC(C)(C)C)n1 CH$IUPAC: InChI=1S/C11H19N5S/c1-11(2,3)16-9-13-8(12-7-5-6-7)14-10(15-9)17-4/h7H,5-6H2,1-4H3,(H2,12,13,14,15,16) CH$LINK: CAS 28159-98-0 CH$LINK: INCHIKEY HDHLIWCXDDZUFH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004105; Organic compounds; Organoheterocyclic compounds; Triazines; 1,3,5-triazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106727.txt b/BAFG/MSBNK-BAFG-CSL2311106727.txt index f1b31939377..93a3b0f34cd 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106727.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106727.txt @@ -15,6 +15,7 @@ CH$SMILES: CSc1nc(NC2CC2)nc(NC(C)(C)C)n1 CH$IUPAC: InChI=1S/C11H19N5S/c1-11(2,3)16-9-13-8(12-7-5-6-7)14-10(15-9)17-4/h7H,5-6H2,1-4H3,(H2,12,13,14,15,16) CH$LINK: CAS 28159-98-0 CH$LINK: INCHIKEY HDHLIWCXDDZUFH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004105; Organic compounds; Organoheterocyclic compounds; Triazines; 1,3,5-triazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106728.txt b/BAFG/MSBNK-BAFG-CSL2311106728.txt index ceb966e2375..550967f2955 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106728.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106728.txt @@ -15,6 +15,7 @@ CH$SMILES: CSc1nc(NC2CC2)nc(NC(C)(C)C)n1 CH$IUPAC: InChI=1S/C11H19N5S/c1-11(2,3)16-9-13-8(12-7-5-6-7)14-10(15-9)17-4/h7H,5-6H2,1-4H3,(H2,12,13,14,15,16) CH$LINK: CAS 28159-98-0 CH$LINK: INCHIKEY HDHLIWCXDDZUFH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004105; Organic compounds; Organoheterocyclic compounds; Triazines; 1,3,5-triazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106729.txt b/BAFG/MSBNK-BAFG-CSL2311106729.txt index 65d7ec86d23..600c1d72bc9 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106729.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106729.txt @@ -15,6 +15,7 @@ CH$SMILES: CSc1nc(NC2CC2)nc(NC(C)(C)C)n1 CH$IUPAC: InChI=1S/C11H19N5S/c1-11(2,3)16-9-13-8(12-7-5-6-7)14-10(15-9)17-4/h7H,5-6H2,1-4H3,(H2,12,13,14,15,16) CH$LINK: CAS 28159-98-0 CH$LINK: INCHIKEY HDHLIWCXDDZUFH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004105; Organic compounds; Organoheterocyclic compounds; Triazines; 1,3,5-triazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106730.txt b/BAFG/MSBNK-BAFG-CSL2311106730.txt index da7b8d85dbd..38ece4ad5b0 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106730.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106730.txt @@ -15,6 +15,7 @@ CH$SMILES: CSc1nc(NC2CC2)nc(NC(C)(C)C)n1 CH$IUPAC: InChI=1S/C11H19N5S/c1-11(2,3)16-9-13-8(12-7-5-6-7)14-10(15-9)17-4/h7H,5-6H2,1-4H3,(H2,12,13,14,15,16) CH$LINK: CAS 28159-98-0 CH$LINK: INCHIKEY HDHLIWCXDDZUFH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004105; Organic compounds; Organoheterocyclic compounds; Triazines; 1,3,5-triazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106731.txt b/BAFG/MSBNK-BAFG-CSL2311106731.txt index 0820b89d009..fa3d3c6ee4a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106731.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106731.txt @@ -15,6 +15,7 @@ CH$SMILES: CSc1nc(NC2CC2)nc(NC(C)(C)C)n1 CH$IUPAC: InChI=1S/C11H19N5S/c1-11(2,3)16-9-13-8(12-7-5-6-7)14-10(15-9)17-4/h7H,5-6H2,1-4H3,(H2,12,13,14,15,16) CH$LINK: CAS 28159-98-0 CH$LINK: INCHIKEY HDHLIWCXDDZUFH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004105; Organic compounds; Organoheterocyclic compounds; Triazines; 1,3,5-triazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106732.txt b/BAFG/MSBNK-BAFG-CSL2311106732.txt index b9e2fd25512..dde721e1ed0 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106732.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106732.txt @@ -15,6 +15,7 @@ CH$SMILES: CNC(=O)Nc1ccc(Cl)c(Cl)c1 CH$IUPAC: InChI=1S/C8H8Cl2N2O/c1-11-8(13)12-5-2-3-6(9)7(10)4-5/h2-4H,1H3,(H2,11,12,13) CH$LINK: CAS 3567-62-2 CH$LINK: INCHIKEY IDQHRQQSSQDLTR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106733.txt b/BAFG/MSBNK-BAFG-CSL2311106733.txt index 39bf690aae4..33dabcbb20d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106733.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106733.txt @@ -15,6 +15,7 @@ CH$SMILES: CNC(=O)Nc1ccc(Cl)c(Cl)c1 CH$IUPAC: InChI=1S/C8H8Cl2N2O/c1-11-8(13)12-5-2-3-6(9)7(10)4-5/h2-4H,1H3,(H2,11,12,13) CH$LINK: CAS 3567-62-2 CH$LINK: INCHIKEY IDQHRQQSSQDLTR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106734.txt b/BAFG/MSBNK-BAFG-CSL2311106734.txt index 9c892edd84e..5979bcc796c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106734.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106734.txt @@ -15,6 +15,7 @@ CH$SMILES: CNC(=O)Nc1ccc(Cl)c(Cl)c1 CH$IUPAC: InChI=1S/C8H8Cl2N2O/c1-11-8(13)12-5-2-3-6(9)7(10)4-5/h2-4H,1H3,(H2,11,12,13) CH$LINK: CAS 3567-62-2 CH$LINK: INCHIKEY IDQHRQQSSQDLTR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106735.txt b/BAFG/MSBNK-BAFG-CSL2311106735.txt index 2bf5ca1e0a4..c5413302b22 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106735.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106735.txt @@ -15,6 +15,7 @@ CH$SMILES: CNC(=O)Nc1ccc(Cl)c(Cl)c1 CH$IUPAC: InChI=1S/C8H8Cl2N2O/c1-11-8(13)12-5-2-3-6(9)7(10)4-5/h2-4H,1H3,(H2,11,12,13) CH$LINK: CAS 3567-62-2 CH$LINK: INCHIKEY IDQHRQQSSQDLTR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106736.txt b/BAFG/MSBNK-BAFG-CSL2311106736.txt index 39f29ecc0fc..803008fb3f4 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106736.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106736.txt @@ -15,6 +15,7 @@ CH$SMILES: CNC(=O)Nc1ccc(Cl)c(Cl)c1 CH$IUPAC: InChI=1S/C8H8Cl2N2O/c1-11-8(13)12-5-2-3-6(9)7(10)4-5/h2-4H,1H3,(H2,11,12,13) CH$LINK: CAS 3567-62-2 CH$LINK: INCHIKEY IDQHRQQSSQDLTR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106737.txt b/BAFG/MSBNK-BAFG-CSL2311106737.txt index 2dedb84eff5..a7c254554be 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106737.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106737.txt @@ -15,6 +15,7 @@ CH$SMILES: CNC(=O)Nc1ccc(Cl)c(Cl)c1 CH$IUPAC: InChI=1S/C8H8Cl2N2O/c1-11-8(13)12-5-2-3-6(9)7(10)4-5/h2-4H,1H3,(H2,11,12,13) CH$LINK: CAS 3567-62-2 CH$LINK: INCHIKEY IDQHRQQSSQDLTR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106738.txt b/BAFG/MSBNK-BAFG-CSL2311106738.txt index 1ad45186509..8202dedb32b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106738.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106738.txt @@ -15,6 +15,7 @@ CH$SMILES: CNC(=O)Nc1ccc(Cl)c(Cl)c1 CH$IUPAC: InChI=1S/C8H8Cl2N2O/c1-11-8(13)12-5-2-3-6(9)7(10)4-5/h2-4H,1H3,(H2,11,12,13) CH$LINK: CAS 3567-62-2 CH$LINK: INCHIKEY IDQHRQQSSQDLTR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106739.txt b/BAFG/MSBNK-BAFG-CSL2311106739.txt index fc4063dd1a6..897258bfa03 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106739.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106739.txt @@ -15,6 +15,7 @@ CH$SMILES: CNC(=O)Nc1ccc(Cl)c(Cl)c1 CH$IUPAC: InChI=1S/C8H8Cl2N2O/c1-11-8(13)12-5-2-3-6(9)7(10)4-5/h2-4H,1H3,(H2,11,12,13) CH$LINK: CAS 3567-62-2 CH$LINK: INCHIKEY IDQHRQQSSQDLTR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106740.txt b/BAFG/MSBNK-BAFG-CSL2311106740.txt index 8866fcfe451..fc0987871bf 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106740.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106740.txt @@ -15,6 +15,7 @@ CH$SMILES: CNC(=O)Nc1ccc(Cl)c(Cl)c1 CH$IUPAC: InChI=1S/C8H8Cl2N2O/c1-11-8(13)12-5-2-3-6(9)7(10)4-5/h2-4H,1H3,(H2,11,12,13) CH$LINK: CAS 3567-62-2 CH$LINK: INCHIKEY IDQHRQQSSQDLTR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106741.txt b/BAFG/MSBNK-BAFG-CSL2311106741.txt index 6a8013aa603..0fa0676541a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106741.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106741.txt @@ -15,6 +15,7 @@ CH$SMILES: CNC(=O)Nc1ccc(Cl)c(Cl)c1 CH$IUPAC: InChI=1S/C8H8Cl2N2O/c1-11-8(13)12-5-2-3-6(9)7(10)4-5/h2-4H,1H3,(H2,11,12,13) CH$LINK: CAS 3567-62-2 CH$LINK: INCHIKEY IDQHRQQSSQDLTR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106742.txt b/BAFG/MSBNK-BAFG-CSL2311106742.txt index 93080c8ec34..148eb337c68 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106742.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106742.txt @@ -15,6 +15,7 @@ CH$SMILES: CNC(=O)Nc1ccc(Cl)c(Cl)c1 CH$IUPAC: InChI=1S/C8H8Cl2N2O/c1-11-8(13)12-5-2-3-6(9)7(10)4-5/h2-4H,1H3,(H2,11,12,13) CH$LINK: CAS 3567-62-2 CH$LINK: INCHIKEY IDQHRQQSSQDLTR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106743.txt b/BAFG/MSBNK-BAFG-CSL2311106743.txt index d62658c16d8..e77f6fb8bae 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106743.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106743.txt @@ -15,6 +15,7 @@ CH$SMILES: CNC(=O)Nc1ccc(Cl)c(Cl)c1 CH$IUPAC: InChI=1S/C8H8Cl2N2O/c1-11-8(13)12-5-2-3-6(9)7(10)4-5/h2-4H,1H3,(H2,11,12,13) CH$LINK: CAS 3567-62-2 CH$LINK: INCHIKEY IDQHRQQSSQDLTR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106744.txt b/BAFG/MSBNK-BAFG-CSL2311106744.txt index 56359eb6253..ecd23c803bf 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106744.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106744.txt @@ -15,6 +15,7 @@ CH$SMILES: CNC(=O)Nc1ccc(Cl)c(Cl)c1 CH$IUPAC: InChI=1S/C8H8Cl2N2O/c1-11-8(13)12-5-2-3-6(9)7(10)4-5/h2-4H,1H3,(H2,11,12,13) CH$LINK: CAS 3567-62-2 CH$LINK: INCHIKEY IDQHRQQSSQDLTR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106745.txt b/BAFG/MSBNK-BAFG-CSL2311106745.txt index 3a59eb7ec04..8b4d9b4743d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106745.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106745.txt @@ -15,6 +15,7 @@ CH$SMILES: CNC(=O)Nc1ccc(Cl)c(Cl)c1 CH$IUPAC: InChI=1S/C8H8Cl2N2O/c1-11-8(13)12-5-2-3-6(9)7(10)4-5/h2-4H,1H3,(H2,11,12,13) CH$LINK: CAS 3567-62-2 CH$LINK: INCHIKEY IDQHRQQSSQDLTR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106746.txt b/BAFG/MSBNK-BAFG-CSL2311106746.txt index fbf795a4282..caf6634da3f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106746.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106746.txt @@ -15,6 +15,7 @@ CH$SMILES: CNC(=O)Nc1ccc(Cl)c(Cl)c1 CH$IUPAC: InChI=1S/C8H8Cl2N2O/c1-11-8(13)12-5-2-3-6(9)7(10)4-5/h2-4H,1H3,(H2,11,12,13) CH$LINK: CAS 3567-62-2 CH$LINK: INCHIKEY IDQHRQQSSQDLTR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106747.txt b/BAFG/MSBNK-BAFG-CSL2311106747.txt index e6dd1262262..44c223ac3a5 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106747.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106747.txt @@ -15,6 +15,7 @@ CH$SMILES: CNC(=O)Nc1ccc(Cl)c(Cl)c1 CH$IUPAC: InChI=1S/C8H8Cl2N2O/c1-11-8(13)12-5-2-3-6(9)7(10)4-5/h2-4H,1H3,(H2,11,12,13) CH$LINK: CAS 3567-62-2 CH$LINK: INCHIKEY IDQHRQQSSQDLTR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106748.txt b/BAFG/MSBNK-BAFG-CSL2311106748.txt index 8c833e82489..28b581e6934 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106748.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106748.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1nc(Cl)nc2n(cnc12)[C@H]3C[C@H](O)[C@@H](CO)O3 CH$IUPAC: InChI=1S/C10H12ClN5O3/c11-10-14-8(12)7-9(15-10)16(3-13-7)6-1-4(18)5(2-17)19-6/h3-6,17-18H,1-2H2,(H2,12,14,15)/t4-,5+,6+/m0/s1 CH$LINK: CAS 4291-63-8 CH$LINK: INCHIKEY PTOAARAWEBMLNO-KVQBGUIXSA-N +CH$LINK: ChemOnt CHEMONTID:0002177; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleosides; Purine 2'-deoxyribonucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106749.txt b/BAFG/MSBNK-BAFG-CSL2311106749.txt index 4006f075751..2b0bfec5b87 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106749.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106749.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1nc(Cl)nc2n(cnc12)[C@H]3C[C@H](O)[C@@H](CO)O3 CH$IUPAC: InChI=1S/C10H12ClN5O3/c11-10-14-8(12)7-9(15-10)16(3-13-7)6-1-4(18)5(2-17)19-6/h3-6,17-18H,1-2H2,(H2,12,14,15)/t4-,5+,6+/m0/s1 CH$LINK: CAS 4291-63-8 CH$LINK: INCHIKEY PTOAARAWEBMLNO-KVQBGUIXSA-N +CH$LINK: ChemOnt CHEMONTID:0002177; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleosides; Purine 2'-deoxyribonucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106750.txt b/BAFG/MSBNK-BAFG-CSL2311106750.txt index 4ff4106683c..0cae366d702 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106750.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106750.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1nc(Cl)nc2n(cnc12)[C@H]3C[C@H](O)[C@@H](CO)O3 CH$IUPAC: InChI=1S/C10H12ClN5O3/c11-10-14-8(12)7-9(15-10)16(3-13-7)6-1-4(18)5(2-17)19-6/h3-6,17-18H,1-2H2,(H2,12,14,15)/t4-,5+,6+/m0/s1 CH$LINK: CAS 4291-63-8 CH$LINK: INCHIKEY PTOAARAWEBMLNO-KVQBGUIXSA-N +CH$LINK: ChemOnt CHEMONTID:0002177; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleosides; Purine 2'-deoxyribonucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106751.txt b/BAFG/MSBNK-BAFG-CSL2311106751.txt index 43834bf8a11..19bd0f1d9f7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106751.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106751.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1nc(Cl)nc2n(cnc12)[C@H]3C[C@H](O)[C@@H](CO)O3 CH$IUPAC: InChI=1S/C10H12ClN5O3/c11-10-14-8(12)7-9(15-10)16(3-13-7)6-1-4(18)5(2-17)19-6/h3-6,17-18H,1-2H2,(H2,12,14,15)/t4-,5+,6+/m0/s1 CH$LINK: CAS 4291-63-8 CH$LINK: INCHIKEY PTOAARAWEBMLNO-KVQBGUIXSA-N +CH$LINK: ChemOnt CHEMONTID:0002177; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleosides; Purine 2'-deoxyribonucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106752.txt b/BAFG/MSBNK-BAFG-CSL2311106752.txt index f376ac8496d..f888a08e297 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106752.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106752.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1nc(Cl)nc2n(cnc12)[C@H]3C[C@H](O)[C@@H](CO)O3 CH$IUPAC: InChI=1S/C10H12ClN5O3/c11-10-14-8(12)7-9(15-10)16(3-13-7)6-1-4(18)5(2-17)19-6/h3-6,17-18H,1-2H2,(H2,12,14,15)/t4-,5+,6+/m0/s1 CH$LINK: CAS 4291-63-8 CH$LINK: INCHIKEY PTOAARAWEBMLNO-KVQBGUIXSA-N +CH$LINK: ChemOnt CHEMONTID:0002177; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleosides; Purine 2'-deoxyribonucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106753.txt b/BAFG/MSBNK-BAFG-CSL2311106753.txt index 7c7d4e4d77a..f49c37e2704 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106753.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106753.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1nc(Cl)nc2n(cnc12)[C@H]3C[C@H](O)[C@@H](CO)O3 CH$IUPAC: InChI=1S/C10H12ClN5O3/c11-10-14-8(12)7-9(15-10)16(3-13-7)6-1-4(18)5(2-17)19-6/h3-6,17-18H,1-2H2,(H2,12,14,15)/t4-,5+,6+/m0/s1 CH$LINK: CAS 4291-63-8 CH$LINK: INCHIKEY PTOAARAWEBMLNO-KVQBGUIXSA-N +CH$LINK: ChemOnt CHEMONTID:0002177; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleosides; Purine 2'-deoxyribonucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106754.txt b/BAFG/MSBNK-BAFG-CSL2311106754.txt index d5b4447b5c6..98fc69f8b60 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106754.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106754.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1nc(Cl)nc2n(cnc12)[C@H]3C[C@H](O)[C@@H](CO)O3 CH$IUPAC: InChI=1S/C10H12ClN5O3/c11-10-14-8(12)7-9(15-10)16(3-13-7)6-1-4(18)5(2-17)19-6/h3-6,17-18H,1-2H2,(H2,12,14,15)/t4-,5+,6+/m0/s1 CH$LINK: CAS 4291-63-8 CH$LINK: INCHIKEY PTOAARAWEBMLNO-KVQBGUIXSA-N +CH$LINK: ChemOnt CHEMONTID:0002177; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleosides; Purine 2'-deoxyribonucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106755.txt b/BAFG/MSBNK-BAFG-CSL2311106755.txt index cdaeb8faeb9..0f39b78704d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106755.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106755.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1nc(Cl)nc2n(cnc12)[C@H]3C[C@H](O)[C@@H](CO)O3 CH$IUPAC: InChI=1S/C10H12ClN5O3/c11-10-14-8(12)7-9(15-10)16(3-13-7)6-1-4(18)5(2-17)19-6/h3-6,17-18H,1-2H2,(H2,12,14,15)/t4-,5+,6+/m0/s1 CH$LINK: CAS 4291-63-8 CH$LINK: INCHIKEY PTOAARAWEBMLNO-KVQBGUIXSA-N +CH$LINK: ChemOnt CHEMONTID:0002177; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleosides; Purine 2'-deoxyribonucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106756.txt b/BAFG/MSBNK-BAFG-CSL2311106756.txt index 445267e5059..4fc53d2e455 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106756.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106756.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1nc(Cl)nc2n(cnc12)[C@H]3C[C@H](O)[C@@H](CO)O3 CH$IUPAC: InChI=1S/C10H12ClN5O3/c11-10-14-8(12)7-9(15-10)16(3-13-7)6-1-4(18)5(2-17)19-6/h3-6,17-18H,1-2H2,(H2,12,14,15)/t4-,5+,6+/m0/s1 CH$LINK: CAS 4291-63-8 CH$LINK: INCHIKEY PTOAARAWEBMLNO-KVQBGUIXSA-N +CH$LINK: ChemOnt CHEMONTID:0002177; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleosides; Purine 2'-deoxyribonucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106757.txt b/BAFG/MSBNK-BAFG-CSL2311106757.txt index f3c102ce4d3..a0ae330d5b1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106757.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106757.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1nc(Cl)nc2n(cnc12)[C@H]3C[C@H](O)[C@@H](CO)O3 CH$IUPAC: InChI=1S/C10H12ClN5O3/c11-10-14-8(12)7-9(15-10)16(3-13-7)6-1-4(18)5(2-17)19-6/h3-6,17-18H,1-2H2,(H2,12,14,15)/t4-,5+,6+/m0/s1 CH$LINK: CAS 4291-63-8 CH$LINK: INCHIKEY PTOAARAWEBMLNO-KVQBGUIXSA-N +CH$LINK: ChemOnt CHEMONTID:0002177; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleosides; Purine 2'-deoxyribonucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106758.txt b/BAFG/MSBNK-BAFG-CSL2311106758.txt index d58f5d91001..81d62c5a318 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106758.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106758.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@H](Cn1cnc2c(N)ncnc12)OC[P](O)(O)=O CH$IUPAC: InChI=1S/C9H14N5O4P/c1-6(18-5-19(15,16)17)2-14-4-13-7-8(10)11-3-12-9(7)14/h3-4,6H,2,5H2,1H3,(H2,10,11,12)(H2,15,16,17)/t6-/m1/s1 CH$LINK: CAS 147127-20-6 CH$LINK: INCHIKEY SGOIRFVFHAKUTI-ZCFIWIBFSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106759.txt b/BAFG/MSBNK-BAFG-CSL2311106759.txt index ea1f6794c5a..aea3f801b57 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106759.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106759.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@H](Cn1cnc2c(N)ncnc12)OC[P](O)(O)=O CH$IUPAC: InChI=1S/C9H14N5O4P/c1-6(18-5-19(15,16)17)2-14-4-13-7-8(10)11-3-12-9(7)14/h3-4,6H,2,5H2,1H3,(H2,10,11,12)(H2,15,16,17)/t6-/m1/s1 CH$LINK: CAS 147127-20-6 CH$LINK: INCHIKEY SGOIRFVFHAKUTI-ZCFIWIBFSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106760.txt b/BAFG/MSBNK-BAFG-CSL2311106760.txt index 377a41811b8..9df1a4f5e9e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106760.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106760.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@H](Cn1cnc2c(N)ncnc12)OC[P](O)(O)=O CH$IUPAC: InChI=1S/C9H14N5O4P/c1-6(18-5-19(15,16)17)2-14-4-13-7-8(10)11-3-12-9(7)14/h3-4,6H,2,5H2,1H3,(H2,10,11,12)(H2,15,16,17)/t6-/m1/s1 CH$LINK: CAS 147127-20-6 CH$LINK: INCHIKEY SGOIRFVFHAKUTI-ZCFIWIBFSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106761.txt b/BAFG/MSBNK-BAFG-CSL2311106761.txt index 1d04e986b69..799c193e9cd 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106761.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106761.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@H](Cn1cnc2c(N)ncnc12)OC[P](O)(O)=O CH$IUPAC: InChI=1S/C9H14N5O4P/c1-6(18-5-19(15,16)17)2-14-4-13-7-8(10)11-3-12-9(7)14/h3-4,6H,2,5H2,1H3,(H2,10,11,12)(H2,15,16,17)/t6-/m1/s1 CH$LINK: CAS 147127-20-6 CH$LINK: INCHIKEY SGOIRFVFHAKUTI-ZCFIWIBFSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106762.txt b/BAFG/MSBNK-BAFG-CSL2311106762.txt index fb6503ddf3e..607364819e2 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106762.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106762.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@H](Cn1cnc2c(N)ncnc12)OC[P](O)(O)=O CH$IUPAC: InChI=1S/C9H14N5O4P/c1-6(18-5-19(15,16)17)2-14-4-13-7-8(10)11-3-12-9(7)14/h3-4,6H,2,5H2,1H3,(H2,10,11,12)(H2,15,16,17)/t6-/m1/s1 CH$LINK: CAS 147127-20-6 CH$LINK: INCHIKEY SGOIRFVFHAKUTI-ZCFIWIBFSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106763.txt b/BAFG/MSBNK-BAFG-CSL2311106763.txt index 5ea5bddb2c3..e8839ed037e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106763.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106763.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@H](Cn1cnc2c(N)ncnc12)OC[P](O)(O)=O CH$IUPAC: InChI=1S/C9H14N5O4P/c1-6(18-5-19(15,16)17)2-14-4-13-7-8(10)11-3-12-9(7)14/h3-4,6H,2,5H2,1H3,(H2,10,11,12)(H2,15,16,17)/t6-/m1/s1 CH$LINK: CAS 147127-20-6 CH$LINK: INCHIKEY SGOIRFVFHAKUTI-ZCFIWIBFSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106764.txt b/BAFG/MSBNK-BAFG-CSL2311106764.txt index 497a6f08846..4dec1203c82 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106764.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106764.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@H](Cn1cnc2c(N)ncnc12)OC[P](O)(O)=O CH$IUPAC: InChI=1S/C9H14N5O4P/c1-6(18-5-19(15,16)17)2-14-4-13-7-8(10)11-3-12-9(7)14/h3-4,6H,2,5H2,1H3,(H2,10,11,12)(H2,15,16,17)/t6-/m1/s1 CH$LINK: CAS 147127-20-6 CH$LINK: INCHIKEY SGOIRFVFHAKUTI-ZCFIWIBFSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106765.txt b/BAFG/MSBNK-BAFG-CSL2311106765.txt index 9652121bae3..3f5c59703a1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106765.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106765.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(NCC(c1cc(CO)c(O)cc1)O)C CH$IUPAC: InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3 CH$LINK: CAS 18559-94-9 CH$LINK: INCHIKEY NDAUXUAQIAJITI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000033; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzyl alcohols AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106766.txt b/BAFG/MSBNK-BAFG-CSL2311106766.txt index d905e8d22dd..f26c5dcfe60 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106766.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106766.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(NCC(c1cc(CO)c(O)cc1)O)C CH$IUPAC: InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3 CH$LINK: CAS 18559-94-9 CH$LINK: INCHIKEY NDAUXUAQIAJITI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000033; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzyl alcohols AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106767.txt b/BAFG/MSBNK-BAFG-CSL2311106767.txt index 62083970b0c..84a030338d7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106767.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106767.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(NCC(c1cc(CO)c(O)cc1)O)C CH$IUPAC: InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3 CH$LINK: CAS 18559-94-9 CH$LINK: INCHIKEY NDAUXUAQIAJITI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000033; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzyl alcohols AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106768.txt b/BAFG/MSBNK-BAFG-CSL2311106768.txt index acec1857baa..f9d36051f70 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106768.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106768.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(NCC(c1cc(CO)c(O)cc1)O)C CH$IUPAC: InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3 CH$LINK: CAS 18559-94-9 CH$LINK: INCHIKEY NDAUXUAQIAJITI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000033; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzyl alcohols AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106769.txt b/BAFG/MSBNK-BAFG-CSL2311106769.txt index 3a736d99916..eef6d24c259 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106769.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106769.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(NCC(c1cc(CO)c(O)cc1)O)C CH$IUPAC: InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3 CH$LINK: CAS 18559-94-9 CH$LINK: INCHIKEY NDAUXUAQIAJITI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000033; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzyl alcohols AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106770.txt b/BAFG/MSBNK-BAFG-CSL2311106770.txt index c7fe8fd687a..35f3867876e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106770.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106770.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(NCC(c1cc(CO)c(O)cc1)O)C CH$IUPAC: InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3 CH$LINK: CAS 18559-94-9 CH$LINK: INCHIKEY NDAUXUAQIAJITI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000033; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzyl alcohols AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106771.txt b/BAFG/MSBNK-BAFG-CSL2311106771.txt index b53bbb244c4..73177056999 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106771.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106771.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(NCC(c1cc(CO)c(O)cc1)O)C CH$IUPAC: InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3 CH$LINK: CAS 18559-94-9 CH$LINK: INCHIKEY NDAUXUAQIAJITI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000033; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzyl alcohols AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106772.txt b/BAFG/MSBNK-BAFG-CSL2311106772.txt index b9426011cb3..908865c7125 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106772.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106772.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(NCC(c1cc(CO)c(O)cc1)O)C CH$IUPAC: InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3 CH$LINK: CAS 18559-94-9 CH$LINK: INCHIKEY NDAUXUAQIAJITI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000033; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzyl alcohols AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106773.txt b/BAFG/MSBNK-BAFG-CSL2311106773.txt index 3ebda2ad23d..eb809d89dd1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106773.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106773.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(NCC(c1cc(CO)c(O)cc1)O)C CH$IUPAC: InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3 CH$LINK: CAS 18559-94-9 CH$LINK: INCHIKEY NDAUXUAQIAJITI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000033; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzyl alcohols AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106774.txt b/BAFG/MSBNK-BAFG-CSL2311106774.txt index 9cb1ddfeedf..4e416567f92 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106774.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106774.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(NCC(c1cc(CO)c(O)cc1)O)C CH$IUPAC: InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3 CH$LINK: CAS 18559-94-9 CH$LINK: INCHIKEY NDAUXUAQIAJITI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000033; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzyl alcohols AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106775.txt b/BAFG/MSBNK-BAFG-CSL2311106775.txt index 56ce75ca995..cace36d5b7a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106775.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106775.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(NCC(c1cc(CO)c(O)cc1)O)C CH$IUPAC: InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3 CH$LINK: CAS 18559-94-9 CH$LINK: INCHIKEY NDAUXUAQIAJITI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000033; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzyl alcohols AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106776.txt b/BAFG/MSBNK-BAFG-CSL2311106776.txt index dbf59b3f489..5ecea47f4a2 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106776.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106776.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(NCC(c1cc(CO)c(O)cc1)O)C CH$IUPAC: InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3 CH$LINK: CAS 18559-94-9 CH$LINK: INCHIKEY NDAUXUAQIAJITI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000033; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzyl alcohols AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106777.txt b/BAFG/MSBNK-BAFG-CSL2311106777.txt index 5fc7ef7d009..d2cb2d25cda 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106777.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106777.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(NCC(c1cc(CO)c(O)cc1)O)C CH$IUPAC: InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3 CH$LINK: CAS 18559-94-9 CH$LINK: INCHIKEY NDAUXUAQIAJITI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000033; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzyl alcohols AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106778.txt b/BAFG/MSBNK-BAFG-CSL2311106778.txt index ac3fa421180..00a3f7d7084 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106778.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106778.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(NCC(c1cc(CO)c(O)cc1)O)C CH$IUPAC: InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3 CH$LINK: CAS 18559-94-9 CH$LINK: INCHIKEY NDAUXUAQIAJITI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000033; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzyl alcohols AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106779.txt b/BAFG/MSBNK-BAFG-CSL2311106779.txt index 50d0d2c2e57..cb163800aaf 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106779.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106779.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(NCC(c1cc(CO)c(O)cc1)O)C CH$IUPAC: InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3 CH$LINK: CAS 18559-94-9 CH$LINK: INCHIKEY NDAUXUAQIAJITI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000033; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzyl alcohols AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106780.txt b/BAFG/MSBNK-BAFG-CSL2311106780.txt index a47f47e938b..c6db7b1a24f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106780.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106780.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(NCC(c1cc(CO)c(O)cc1)O)C CH$IUPAC: InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3 CH$LINK: CAS 18559-94-9 CH$LINK: INCHIKEY NDAUXUAQIAJITI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000033; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzyl alcohols AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106781.txt b/BAFG/MSBNK-BAFG-CSL2311106781.txt index f6a97bb9fbe..5d97516f92b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106781.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106781.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)OC1C=CC2C3CC4=C5C2(C1OC5=C(C=C4)OC)CCN3C CH$IUPAC: InChI=1S/C20H23NO4/c1-11(22)24-16-7-5-13-14-10-12-4-6-15(23-3)18-17(12)20(13,19(16)25-18)8-9-21(14)2/h4-7,13-14,16,19H,8-10H2,1-3H3 CH$LINK: CAS 6703-27-1 CH$LINK: INCHIKEY MFXFQKMUCYHPFQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000058; Organic compounds; Alkaloids and derivatives; Morphinans AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106782.txt b/BAFG/MSBNK-BAFG-CSL2311106782.txt index 91da406833f..a798bae757b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106782.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106782.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)OC1C=CC2C3CC4=C5C2(C1OC5=C(C=C4)OC)CCN3C CH$IUPAC: InChI=1S/C20H23NO4/c1-11(22)24-16-7-5-13-14-10-12-4-6-15(23-3)18-17(12)20(13,19(16)25-18)8-9-21(14)2/h4-7,13-14,16,19H,8-10H2,1-3H3 CH$LINK: CAS 6703-27-1 CH$LINK: INCHIKEY MFXFQKMUCYHPFQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000058; Organic compounds; Alkaloids and derivatives; Morphinans AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106783.txt b/BAFG/MSBNK-BAFG-CSL2311106783.txt index 806d9987e6a..3e127abc911 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106783.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106783.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)OC1C=CC2C3CC4=C5C2(C1OC5=C(C=C4)OC)CCN3C CH$IUPAC: InChI=1S/C20H23NO4/c1-11(22)24-16-7-5-13-14-10-12-4-6-15(23-3)18-17(12)20(13,19(16)25-18)8-9-21(14)2/h4-7,13-14,16,19H,8-10H2,1-3H3 CH$LINK: CAS 6703-27-1 CH$LINK: INCHIKEY MFXFQKMUCYHPFQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000058; Organic compounds; Alkaloids and derivatives; Morphinans AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106784.txt b/BAFG/MSBNK-BAFG-CSL2311106784.txt index 2f00936024d..250abaddc25 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106784.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106784.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)OC1C=CC2C3CC4=C5C2(C1OC5=C(C=C4)OC)CCN3C CH$IUPAC: InChI=1S/C20H23NO4/c1-11(22)24-16-7-5-13-14-10-12-4-6-15(23-3)18-17(12)20(13,19(16)25-18)8-9-21(14)2/h4-7,13-14,16,19H,8-10H2,1-3H3 CH$LINK: CAS 6703-27-1 CH$LINK: INCHIKEY MFXFQKMUCYHPFQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000058; Organic compounds; Alkaloids and derivatives; Morphinans AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106785.txt b/BAFG/MSBNK-BAFG-CSL2311106785.txt index 249c69faadc..6233e63e91e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106785.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106785.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)OC1C=CC2C3CC4=C5C2(C1OC5=C(C=C4)OC)CCN3C CH$IUPAC: InChI=1S/C20H23NO4/c1-11(22)24-16-7-5-13-14-10-12-4-6-15(23-3)18-17(12)20(13,19(16)25-18)8-9-21(14)2/h4-7,13-14,16,19H,8-10H2,1-3H3 CH$LINK: CAS 6703-27-1 CH$LINK: INCHIKEY MFXFQKMUCYHPFQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000058; Organic compounds; Alkaloids and derivatives; Morphinans AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106786.txt b/BAFG/MSBNK-BAFG-CSL2311106786.txt index e08a85eeccf..ae772c90022 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106786.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106786.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)OC1C=CC2C3CC4=C5C2(C1OC5=C(C=C4)OC)CCN3C CH$IUPAC: InChI=1S/C20H23NO4/c1-11(22)24-16-7-5-13-14-10-12-4-6-15(23-3)18-17(12)20(13,19(16)25-18)8-9-21(14)2/h4-7,13-14,16,19H,8-10H2,1-3H3 CH$LINK: CAS 6703-27-1 CH$LINK: INCHIKEY MFXFQKMUCYHPFQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000058; Organic compounds; Alkaloids and derivatives; Morphinans AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106787.txt b/BAFG/MSBNK-BAFG-CSL2311106787.txt index d77b18e9d6f..b2b7b73981e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106787.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106787.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)OC1C=CC2C3CC4=C5C2(C1OC5=C(C=C4)OC)CCN3C CH$IUPAC: InChI=1S/C20H23NO4/c1-11(22)24-16-7-5-13-14-10-12-4-6-15(23-3)18-17(12)20(13,19(16)25-18)8-9-21(14)2/h4-7,13-14,16,19H,8-10H2,1-3H3 CH$LINK: CAS 6703-27-1 CH$LINK: INCHIKEY MFXFQKMUCYHPFQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000058; Organic compounds; Alkaloids and derivatives; Morphinans AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106788.txt b/BAFG/MSBNK-BAFG-CSL2311106788.txt index 8d4405bcbf3..ef9030d6298 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106788.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106788.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)OC1C=CC2C3CC4=C5C2(C1OC5=C(C=C4)OC)CCN3C CH$IUPAC: InChI=1S/C20H23NO4/c1-11(22)24-16-7-5-13-14-10-12-4-6-15(23-3)18-17(12)20(13,19(16)25-18)8-9-21(14)2/h4-7,13-14,16,19H,8-10H2,1-3H3 CH$LINK: CAS 6703-27-1 CH$LINK: INCHIKEY MFXFQKMUCYHPFQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000058; Organic compounds; Alkaloids and derivatives; Morphinans AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106789.txt b/BAFG/MSBNK-BAFG-CSL2311106789.txt index 903d11d0fa1..20484100223 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106789.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106789.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)OC1C=CC2C3CC4=C5C2(C1OC5=C(C=C4)OC)CCN3C CH$IUPAC: InChI=1S/C20H23NO4/c1-11(22)24-16-7-5-13-14-10-12-4-6-15(23-3)18-17(12)20(13,19(16)25-18)8-9-21(14)2/h4-7,13-14,16,19H,8-10H2,1-3H3 CH$LINK: CAS 6703-27-1 CH$LINK: INCHIKEY MFXFQKMUCYHPFQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000058; Organic compounds; Alkaloids and derivatives; Morphinans AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106790.txt b/BAFG/MSBNK-BAFG-CSL2311106790.txt index 09d1b2c52c5..0373c17e623 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106790.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106790.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)OC1C=CC2C3CC4=C5C2(C1OC5=C(C=C4)OC)CCN3C CH$IUPAC: InChI=1S/C20H23NO4/c1-11(22)24-16-7-5-13-14-10-12-4-6-15(23-3)18-17(12)20(13,19(16)25-18)8-9-21(14)2/h4-7,13-14,16,19H,8-10H2,1-3H3 CH$LINK: CAS 6703-27-1 CH$LINK: INCHIKEY MFXFQKMUCYHPFQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000058; Organic compounds; Alkaloids and derivatives; Morphinans AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106791.txt b/BAFG/MSBNK-BAFG-CSL2311106791.txt index 55cb865591a..bbb9e4d2fba 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106791.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106791.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)OC1C=CC2C3CC4=C5C2(C1OC5=C(C=C4)OC)CCN3C CH$IUPAC: InChI=1S/C20H23NO4/c1-11(22)24-16-7-5-13-14-10-12-4-6-15(23-3)18-17(12)20(13,19(16)25-18)8-9-21(14)2/h4-7,13-14,16,19H,8-10H2,1-3H3 CH$LINK: CAS 6703-27-1 CH$LINK: INCHIKEY MFXFQKMUCYHPFQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000058; Organic compounds; Alkaloids and derivatives; Morphinans AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106792.txt b/BAFG/MSBNK-BAFG-CSL2311106792.txt index 01916a303cb..69a118ca637 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106792.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106792.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)OC1C=CC2C3CC4=C5C2(C1OC5=C(C=C4)OC)CCN3C CH$IUPAC: InChI=1S/C20H23NO4/c1-11(22)24-16-7-5-13-14-10-12-4-6-15(23-3)18-17(12)20(13,19(16)25-18)8-9-21(14)2/h4-7,13-14,16,19H,8-10H2,1-3H3 CH$LINK: CAS 6703-27-1 CH$LINK: INCHIKEY MFXFQKMUCYHPFQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000058; Organic compounds; Alkaloids and derivatives; Morphinans AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106793.txt b/BAFG/MSBNK-BAFG-CSL2311106793.txt index f6507f5baab..af6fb8ac76f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106793.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106793.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)OC1C=CC2C3CC4=C5C2(C1OC5=C(C=C4)OC)CCN3C CH$IUPAC: InChI=1S/C20H23NO4/c1-11(22)24-16-7-5-13-14-10-12-4-6-15(23-3)18-17(12)20(13,19(16)25-18)8-9-21(14)2/h4-7,13-14,16,19H,8-10H2,1-3H3 CH$LINK: CAS 6703-27-1 CH$LINK: INCHIKEY MFXFQKMUCYHPFQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000058; Organic compounds; Alkaloids and derivatives; Morphinans AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106794.txt b/BAFG/MSBNK-BAFG-CSL2311106794.txt index ef764cf6f66..b19bd6491b3 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106794.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106794.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)OC1C=CC2C3CC4=C5C2(C1OC5=C(C=C4)OC)CCN3C CH$IUPAC: InChI=1S/C20H23NO4/c1-11(22)24-16-7-5-13-14-10-12-4-6-15(23-3)18-17(12)20(13,19(16)25-18)8-9-21(14)2/h4-7,13-14,16,19H,8-10H2,1-3H3 CH$LINK: CAS 6703-27-1 CH$LINK: INCHIKEY MFXFQKMUCYHPFQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000058; Organic compounds; Alkaloids and derivatives; Morphinans AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106795.txt b/BAFG/MSBNK-BAFG-CSL2311106795.txt index 732e8ad0d08..108313ca447 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106795.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106795.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)OC1C=CC2C3CC4=C5C2(C1OC5=C(C=C4)OC)CCN3C CH$IUPAC: InChI=1S/C20H23NO4/c1-11(22)24-16-7-5-13-14-10-12-4-6-15(23-3)18-17(12)20(13,19(16)25-18)8-9-21(14)2/h4-7,13-14,16,19H,8-10H2,1-3H3 CH$LINK: CAS 6703-27-1 CH$LINK: INCHIKEY MFXFQKMUCYHPFQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000058; Organic compounds; Alkaloids and derivatives; Morphinans AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106796.txt b/BAFG/MSBNK-BAFG-CSL2311106796.txt index 3652891a4e9..1db9fc7f34b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106796.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106796.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)OC1C=CC2C3CC4=C5C2(C1OC5=C(C=C4)OC)CCN3C CH$IUPAC: InChI=1S/C20H23NO4/c1-11(22)24-16-7-5-13-14-10-12-4-6-15(23-3)18-17(12)20(13,19(16)25-18)8-9-21(14)2/h4-7,13-14,16,19H,8-10H2,1-3H3 CH$LINK: CAS 6703-27-1 CH$LINK: INCHIKEY MFXFQKMUCYHPFQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000058; Organic compounds; Alkaloids and derivatives; Morphinans AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106802.txt b/BAFG/MSBNK-BAFG-CSL2311106802.txt index 4793251f855..6a8d6c75818 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106802.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106802.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C2=C(C(=O)N(C1=O)C)NC=N2 CH$IUPAC: InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) CH$LINK: CAS 58-55-9 CH$LINK: INCHIKEY ZFXYFBGIUFBOJW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106803.txt b/BAFG/MSBNK-BAFG-CSL2311106803.txt index af541667c96..8c9ce1179ad 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106803.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106803.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C2=C(C(=O)N(C1=O)C)NC=N2 CH$IUPAC: InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) CH$LINK: CAS 58-55-9 CH$LINK: INCHIKEY ZFXYFBGIUFBOJW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106804.txt b/BAFG/MSBNK-BAFG-CSL2311106804.txt index 89a8f45aa90..3050f72a8bb 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106804.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106804.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C2=C(C(=O)N(C1=O)C)NC=N2 CH$IUPAC: InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) CH$LINK: CAS 58-55-9 CH$LINK: INCHIKEY ZFXYFBGIUFBOJW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106805.txt b/BAFG/MSBNK-BAFG-CSL2311106805.txt index 0ec73eb1f0a..b350ee768e3 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106805.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106805.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C2=C(C(=O)N(C1=O)C)NC=N2 CH$IUPAC: InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) CH$LINK: CAS 58-55-9 CH$LINK: INCHIKEY ZFXYFBGIUFBOJW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106806.txt b/BAFG/MSBNK-BAFG-CSL2311106806.txt index f34dffcff6f..a9258f1d183 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106806.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106806.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C2=C(C(=O)N(C1=O)C)NC=N2 CH$IUPAC: InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) CH$LINK: CAS 58-55-9 CH$LINK: INCHIKEY ZFXYFBGIUFBOJW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106807.txt b/BAFG/MSBNK-BAFG-CSL2311106807.txt index 741706581fd..9133577b6d6 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106807.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106807.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C2=C(C(=O)N(C1=O)C)NC=N2 CH$IUPAC: InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) CH$LINK: CAS 58-55-9 CH$LINK: INCHIKEY ZFXYFBGIUFBOJW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106808.txt b/BAFG/MSBNK-BAFG-CSL2311106808.txt index b635a5b5f77..fe98602b25a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106808.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106808.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C2=C(C(=O)N(C1=O)C)NC=N2 CH$IUPAC: InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) CH$LINK: CAS 58-55-9 CH$LINK: INCHIKEY ZFXYFBGIUFBOJW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106809.txt b/BAFG/MSBNK-BAFG-CSL2311106809.txt index 57242287ab4..99d003477d3 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106809.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106809.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C2=C(C(=O)N(C1=O)C)NC=N2 CH$IUPAC: InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) CH$LINK: CAS 58-55-9 CH$LINK: INCHIKEY ZFXYFBGIUFBOJW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106810.txt b/BAFG/MSBNK-BAFG-CSL2311106810.txt index de83ebcb3fe..ca6e4c4332b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106810.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106810.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C2=C(C(=O)N(C1=O)C)NC=N2 CH$IUPAC: InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) CH$LINK: CAS 58-55-9 CH$LINK: INCHIKEY ZFXYFBGIUFBOJW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106811.txt b/BAFG/MSBNK-BAFG-CSL2311106811.txt index 781ca0c3cbc..6c9e0929c6e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106811.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106811.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C2=C(C(=O)N(C1=O)C)NC=N2 CH$IUPAC: InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) CH$LINK: CAS 58-55-9 CH$LINK: INCHIKEY ZFXYFBGIUFBOJW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106812.txt b/BAFG/MSBNK-BAFG-CSL2311106812.txt index 5a5bc871a69..8efe69eaa48 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106812.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106812.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C2=C(C(=O)N(C1=O)C)NC=N2 CH$IUPAC: InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) CH$LINK: CAS 58-55-9 CH$LINK: INCHIKEY ZFXYFBGIUFBOJW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106813.txt b/BAFG/MSBNK-BAFG-CSL2311106813.txt index c92accaf58c..6a90daee49f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106813.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106813.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C2=C(C(=O)N(C1=O)C)NC=N2 CH$IUPAC: InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) CH$LINK: CAS 58-55-9 CH$LINK: INCHIKEY ZFXYFBGIUFBOJW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106814.txt b/BAFG/MSBNK-BAFG-CSL2311106814.txt index 6ed86a63e92..1eb5ab6ed13 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106814.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106814.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C2=C(C(=O)N(C1=O)C)NC=N2 CH$IUPAC: InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) CH$LINK: CAS 58-55-9 CH$LINK: INCHIKEY ZFXYFBGIUFBOJW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106815.txt b/BAFG/MSBNK-BAFG-CSL2311106815.txt index 9b2ae8b5555..45126d40ce8 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106815.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106815.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C2=C(C(=O)N(C1=O)C)NC=N2 CH$IUPAC: InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) CH$LINK: CAS 58-55-9 CH$LINK: INCHIKEY ZFXYFBGIUFBOJW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106816.txt b/BAFG/MSBNK-BAFG-CSL2311106816.txt index 2afec41d9f5..b7b1cc3348b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106816.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106816.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C2=C(C(=O)N(C1=O)C)NC=N2 CH$IUPAC: InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) CH$LINK: CAS 58-55-9 CH$LINK: INCHIKEY ZFXYFBGIUFBOJW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106817.txt b/BAFG/MSBNK-BAFG-CSL2311106817.txt index da0f43f68e8..c04e61a480b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106817.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106817.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C2=C(C(=O)N(C1=O)C)NC=N2 CH$IUPAC: InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) CH$LINK: CAS 58-55-9 CH$LINK: INCHIKEY ZFXYFBGIUFBOJW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106818.txt b/BAFG/MSBNK-BAFG-CSL2311106818.txt index 77c1309b6cb..95eb56c00bd 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106818.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106818.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C=NC2=C1C(=O)NC(=O)N2 CH$IUPAC: InChI=1S/C6H6N4O2/c1-10-2-7-4-3(10)5(11)9-6(12)8-4/h2H,1H3,(H2,8,9,11,12) CH$LINK: CAS 552-62-5 CH$LINK: INCHIKEY PFWLFWPASULGAN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106819.txt b/BAFG/MSBNK-BAFG-CSL2311106819.txt index 0f82a91150f..27a23cd5f37 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106819.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106819.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C=NC2=C1C(=O)NC(=O)N2 CH$IUPAC: InChI=1S/C6H6N4O2/c1-10-2-7-4-3(10)5(11)9-6(12)8-4/h2H,1H3,(H2,8,9,11,12) CH$LINK: CAS 552-62-5 CH$LINK: INCHIKEY PFWLFWPASULGAN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106820.txt b/BAFG/MSBNK-BAFG-CSL2311106820.txt index 7b2ce963cd8..e79aa5d3905 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106820.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106820.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C=NC2=C1C(=O)NC(=O)N2 CH$IUPAC: InChI=1S/C6H6N4O2/c1-10-2-7-4-3(10)5(11)9-6(12)8-4/h2H,1H3,(H2,8,9,11,12) CH$LINK: CAS 552-62-5 CH$LINK: INCHIKEY PFWLFWPASULGAN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106821.txt b/BAFG/MSBNK-BAFG-CSL2311106821.txt index 71100c491e7..55f6e193140 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106821.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106821.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C=NC2=C1C(=O)NC(=O)N2 CH$IUPAC: InChI=1S/C6H6N4O2/c1-10-2-7-4-3(10)5(11)9-6(12)8-4/h2H,1H3,(H2,8,9,11,12) CH$LINK: CAS 552-62-5 CH$LINK: INCHIKEY PFWLFWPASULGAN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106822.txt b/BAFG/MSBNK-BAFG-CSL2311106822.txt index b833e32b21f..e4091c471c4 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106822.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106822.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C=NC2=C1C(=O)NC(=O)N2 CH$IUPAC: InChI=1S/C6H6N4O2/c1-10-2-7-4-3(10)5(11)9-6(12)8-4/h2H,1H3,(H2,8,9,11,12) CH$LINK: CAS 552-62-5 CH$LINK: INCHIKEY PFWLFWPASULGAN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106823.txt b/BAFG/MSBNK-BAFG-CSL2311106823.txt index 04850fd9812..b192bece701 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106823.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106823.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C=NC2=C1C(=O)NC(=O)N2 CH$IUPAC: InChI=1S/C6H6N4O2/c1-10-2-7-4-3(10)5(11)9-6(12)8-4/h2H,1H3,(H2,8,9,11,12) CH$LINK: CAS 552-62-5 CH$LINK: INCHIKEY PFWLFWPASULGAN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106824.txt b/BAFG/MSBNK-BAFG-CSL2311106824.txt index 5c8a62b0bf7..c4cecbfc894 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106824.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106824.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(Cc1ccc(Cl)nc1)C(C)=NC#N CH$IUPAC: InChI=1S/C10H11ClN4/c1-8(14-7-12)15(2)6-9-3-4-10(11)13-5-9/h3-5H,6H2,1-2H3 CH$LINK: CAS 135410-20-7 CH$LINK: INCHIKEY WCXDHFDTOYPNIE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003970; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Halopyridines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106825.txt b/BAFG/MSBNK-BAFG-CSL2311106825.txt index 19dc2904a14..6e4cbe73c98 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106825.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106825.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(Cc1ccc(Cl)nc1)C(C)=NC#N CH$IUPAC: InChI=1S/C10H11ClN4/c1-8(14-7-12)15(2)6-9-3-4-10(11)13-5-9/h3-5H,6H2,1-2H3 CH$LINK: CAS 135410-20-7 CH$LINK: INCHIKEY WCXDHFDTOYPNIE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003970; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Halopyridines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106826.txt b/BAFG/MSBNK-BAFG-CSL2311106826.txt index a43767bca5a..2509a1e83e8 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106826.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106826.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(Cc1ccc(Cl)nc1)C(C)=NC#N CH$IUPAC: InChI=1S/C10H11ClN4/c1-8(14-7-12)15(2)6-9-3-4-10(11)13-5-9/h3-5H,6H2,1-2H3 CH$LINK: CAS 135410-20-7 CH$LINK: INCHIKEY WCXDHFDTOYPNIE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003970; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Halopyridines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106827.txt b/BAFG/MSBNK-BAFG-CSL2311106827.txt index c972fbda5f2..6b3cfb7b6f1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106827.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106827.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(Cc1ccc(Cl)nc1)C(C)=NC#N CH$IUPAC: InChI=1S/C10H11ClN4/c1-8(14-7-12)15(2)6-9-3-4-10(11)13-5-9/h3-5H,6H2,1-2H3 CH$LINK: CAS 135410-20-7 CH$LINK: INCHIKEY WCXDHFDTOYPNIE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003970; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Halopyridines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106828.txt b/BAFG/MSBNK-BAFG-CSL2311106828.txt index b6c231da3b2..0328c0379c8 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106828.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106828.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(Cc1ccc(Cl)nc1)C(C)=NC#N CH$IUPAC: InChI=1S/C10H11ClN4/c1-8(14-7-12)15(2)6-9-3-4-10(11)13-5-9/h3-5H,6H2,1-2H3 CH$LINK: CAS 135410-20-7 CH$LINK: INCHIKEY WCXDHFDTOYPNIE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003970; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Halopyridines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106829.txt b/BAFG/MSBNK-BAFG-CSL2311106829.txt index 6243a7433bd..60d26a2eeb1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106829.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106829.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(Cc1ccc(Cl)nc1)C(C)=NC#N CH$IUPAC: InChI=1S/C10H11ClN4/c1-8(14-7-12)15(2)6-9-3-4-10(11)13-5-9/h3-5H,6H2,1-2H3 CH$LINK: CAS 135410-20-7 CH$LINK: INCHIKEY WCXDHFDTOYPNIE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003970; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Halopyridines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106830.txt b/BAFG/MSBNK-BAFG-CSL2311106830.txt index a406b24335b..b21420a0747 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106830.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106830.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(Cc1ccc(Cl)nc1)C(C)=NC#N CH$IUPAC: InChI=1S/C10H11ClN4/c1-8(14-7-12)15(2)6-9-3-4-10(11)13-5-9/h3-5H,6H2,1-2H3 CH$LINK: CAS 135410-20-7 CH$LINK: INCHIKEY WCXDHFDTOYPNIE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003970; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Halopyridines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106831.txt b/BAFG/MSBNK-BAFG-CSL2311106831.txt index d0e5a9add26..7d1a96cd02b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106831.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106831.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(Cc1ccc(Cl)nc1)C(C)=NC#N CH$IUPAC: InChI=1S/C10H11ClN4/c1-8(14-7-12)15(2)6-9-3-4-10(11)13-5-9/h3-5H,6H2,1-2H3 CH$LINK: CAS 135410-20-7 CH$LINK: INCHIKEY WCXDHFDTOYPNIE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003970; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Halopyridines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106832.txt b/BAFG/MSBNK-BAFG-CSL2311106832.txt index 0a07d306aa2..c0e5f7424bb 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106832.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106832.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(Cc1ccc(Cl)nc1)C(C)=NC#N CH$IUPAC: InChI=1S/C10H11ClN4/c1-8(14-7-12)15(2)6-9-3-4-10(11)13-5-9/h3-5H,6H2,1-2H3 CH$LINK: CAS 135410-20-7 CH$LINK: INCHIKEY WCXDHFDTOYPNIE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003970; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Halopyridines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106833.txt b/BAFG/MSBNK-BAFG-CSL2311106833.txt index 399508b44cd..cbf4a0e67aa 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106833.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106833.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(Cc1ccc(Cl)nc1)C(C)=NC#N CH$IUPAC: InChI=1S/C10H11ClN4/c1-8(14-7-12)15(2)6-9-3-4-10(11)13-5-9/h3-5H,6H2,1-2H3 CH$LINK: CAS 135410-20-7 CH$LINK: INCHIKEY WCXDHFDTOYPNIE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003970; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Halopyridines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106834.txt b/BAFG/MSBNK-BAFG-CSL2311106834.txt index 409177dc207..969aec528ef 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106834.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106834.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(Cc1ccc(Cl)nc1)C(C)=NC#N CH$IUPAC: InChI=1S/C10H11ClN4/c1-8(14-7-12)15(2)6-9-3-4-10(11)13-5-9/h3-5H,6H2,1-2H3 CH$LINK: CAS 135410-20-7 CH$LINK: INCHIKEY WCXDHFDTOYPNIE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003970; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Halopyridines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106835.txt b/BAFG/MSBNK-BAFG-CSL2311106835.txt index 34ee0bb08d3..516213891fa 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106835.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106835.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(Cc1ccc(Cl)nc1)C(C)=NC#N CH$IUPAC: InChI=1S/C10H11ClN4/c1-8(14-7-12)15(2)6-9-3-4-10(11)13-5-9/h3-5H,6H2,1-2H3 CH$LINK: CAS 135410-20-7 CH$LINK: INCHIKEY WCXDHFDTOYPNIE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003970; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Halopyridines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106836.txt b/BAFG/MSBNK-BAFG-CSL2311106836.txt index 9e9801350ba..7ef44467da7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106836.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106836.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(Cc1ccc(Cl)nc1)C(C)=NC#N CH$IUPAC: InChI=1S/C10H11ClN4/c1-8(14-7-12)15(2)6-9-3-4-10(11)13-5-9/h3-5H,6H2,1-2H3 CH$LINK: CAS 135410-20-7 CH$LINK: INCHIKEY WCXDHFDTOYPNIE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003970; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Halopyridines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106837.txt b/BAFG/MSBNK-BAFG-CSL2311106837.txt index 478136d650b..39961618c50 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106837.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106837.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(Cc1ccc(Cl)nc1)C(C)=NC#N CH$IUPAC: InChI=1S/C10H11ClN4/c1-8(14-7-12)15(2)6-9-3-4-10(11)13-5-9/h3-5H,6H2,1-2H3 CH$LINK: CAS 135410-20-7 CH$LINK: INCHIKEY WCXDHFDTOYPNIE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003970; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Halopyridines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106838.txt b/BAFG/MSBNK-BAFG-CSL2311106838.txt index 0c6c40acaa2..0ebbefabda7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106838.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106838.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(Cc1ccc(Cl)nc1)C(C)=NC#N CH$IUPAC: InChI=1S/C10H11ClN4/c1-8(14-7-12)15(2)6-9-3-4-10(11)13-5-9/h3-5H,6H2,1-2H3 CH$LINK: CAS 135410-20-7 CH$LINK: INCHIKEY WCXDHFDTOYPNIE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003970; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Halopyridines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106839.txt b/BAFG/MSBNK-BAFG-CSL2311106839.txt index a59dd024e6e..8fbc9aa6861 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106839.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106839.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(Cc1ccc(Cl)nc1)C(C)=NC#N CH$IUPAC: InChI=1S/C10H11ClN4/c1-8(14-7-12)15(2)6-9-3-4-10(11)13-5-9/h3-5H,6H2,1-2H3 CH$LINK: CAS 135410-20-7 CH$LINK: INCHIKEY WCXDHFDTOYPNIE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003970; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Halopyridines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106840.txt b/BAFG/MSBNK-BAFG-CSL2311106840.txt index b540cc8f29f..e908303f45a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106840.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106840.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)Nc1ccc(cc1)N CH$IUPAC: InChI=1S/C9H12N2O2/c1-2-13-9(12)11-8-5-3-7(10)4-6-8/h3-6H,2,10H2,1H3,(H,11,12) CH$LINK: CAS 57399-97-0 CH$LINK: INCHIKEY SABZQUOBNXDLDV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004714; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106841.txt b/BAFG/MSBNK-BAFG-CSL2311106841.txt index 6ca0a6973ba..d9d0706d84c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106841.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106841.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)Nc1ccc(cc1)N CH$IUPAC: InChI=1S/C9H12N2O2/c1-2-13-9(12)11-8-5-3-7(10)4-6-8/h3-6H,2,10H2,1H3,(H,11,12) CH$LINK: CAS 57399-97-0 CH$LINK: INCHIKEY SABZQUOBNXDLDV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004714; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106842.txt b/BAFG/MSBNK-BAFG-CSL2311106842.txt index 7a5ecf33f65..2d5a11cf48d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106842.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106842.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)Nc1ccc(cc1)N CH$IUPAC: InChI=1S/C9H12N2O2/c1-2-13-9(12)11-8-5-3-7(10)4-6-8/h3-6H,2,10H2,1H3,(H,11,12) CH$LINK: CAS 57399-97-0 CH$LINK: INCHIKEY SABZQUOBNXDLDV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004714; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106843.txt b/BAFG/MSBNK-BAFG-CSL2311106843.txt index 03c80c0981c..f32d100c5a3 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106843.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106843.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)Nc1ccc(cc1)N CH$IUPAC: InChI=1S/C9H12N2O2/c1-2-13-9(12)11-8-5-3-7(10)4-6-8/h3-6H,2,10H2,1H3,(H,11,12) CH$LINK: CAS 57399-97-0 CH$LINK: INCHIKEY SABZQUOBNXDLDV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004714; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106844.txt b/BAFG/MSBNK-BAFG-CSL2311106844.txt index 0c5512068f4..a46df0ceb6a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106844.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106844.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)Nc1ccc(cc1)N CH$IUPAC: InChI=1S/C9H12N2O2/c1-2-13-9(12)11-8-5-3-7(10)4-6-8/h3-6H,2,10H2,1H3,(H,11,12) CH$LINK: CAS 57399-97-0 CH$LINK: INCHIKEY SABZQUOBNXDLDV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004714; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106845.txt b/BAFG/MSBNK-BAFG-CSL2311106845.txt index 36cc885ac8e..a993073d698 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106845.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106845.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)Nc1ccc(cc1)N CH$IUPAC: InChI=1S/C9H12N2O2/c1-2-13-9(12)11-8-5-3-7(10)4-6-8/h3-6H,2,10H2,1H3,(H,11,12) CH$LINK: CAS 57399-97-0 CH$LINK: INCHIKEY SABZQUOBNXDLDV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004714; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106846.txt b/BAFG/MSBNK-BAFG-CSL2311106846.txt index 1ddf29c7227..436900f8553 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106846.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106846.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)Nc1ccc(cc1)N CH$IUPAC: InChI=1S/C9H12N2O2/c1-2-13-9(12)11-8-5-3-7(10)4-6-8/h3-6H,2,10H2,1H3,(H,11,12) CH$LINK: CAS 57399-97-0 CH$LINK: INCHIKEY SABZQUOBNXDLDV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004714; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106847.txt b/BAFG/MSBNK-BAFG-CSL2311106847.txt index 9b5cac8910f..ce839252bb0 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106847.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106847.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)Nc1ccc(cc1)N CH$IUPAC: InChI=1S/C9H12N2O2/c1-2-13-9(12)11-8-5-3-7(10)4-6-8/h3-6H,2,10H2,1H3,(H,11,12) CH$LINK: CAS 57399-97-0 CH$LINK: INCHIKEY SABZQUOBNXDLDV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004714; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106848.txt b/BAFG/MSBNK-BAFG-CSL2311106848.txt index cf8a62736f5..fbf04949f90 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106848.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106848.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)Nc1ccc(cc1)N CH$IUPAC: InChI=1S/C9H12N2O2/c1-2-13-9(12)11-8-5-3-7(10)4-6-8/h3-6H,2,10H2,1H3,(H,11,12) CH$LINK: CAS 57399-97-0 CH$LINK: INCHIKEY SABZQUOBNXDLDV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004714; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106849.txt b/BAFG/MSBNK-BAFG-CSL2311106849.txt index 60e167678fe..0ecb05f41e5 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106849.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106849.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)Nc1ccc(cc1)N CH$IUPAC: InChI=1S/C9H12N2O2/c1-2-13-9(12)11-8-5-3-7(10)4-6-8/h3-6H,2,10H2,1H3,(H,11,12) CH$LINK: CAS 57399-97-0 CH$LINK: INCHIKEY SABZQUOBNXDLDV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004714; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106850.txt b/BAFG/MSBNK-BAFG-CSL2311106850.txt index 72d5c1e902b..0532911fe9a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106850.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106850.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)Nc1ccc(cc1)N CH$IUPAC: InChI=1S/C9H12N2O2/c1-2-13-9(12)11-8-5-3-7(10)4-6-8/h3-6H,2,10H2,1H3,(H,11,12) CH$LINK: CAS 57399-97-0 CH$LINK: INCHIKEY SABZQUOBNXDLDV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004714; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106851.txt b/BAFG/MSBNK-BAFG-CSL2311106851.txt index fd0b191d826..628a18b6f13 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106851.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106851.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)Nc1ccc(cc1)N CH$IUPAC: InChI=1S/C9H12N2O2/c1-2-13-9(12)11-8-5-3-7(10)4-6-8/h3-6H,2,10H2,1H3,(H,11,12) CH$LINK: CAS 57399-97-0 CH$LINK: INCHIKEY SABZQUOBNXDLDV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004714; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106852.txt b/BAFG/MSBNK-BAFG-CSL2311106852.txt index 13c4d04b8f8..c42d2c89a8c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106852.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106852.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)Nc1ccc(cc1)N CH$IUPAC: InChI=1S/C9H12N2O2/c1-2-13-9(12)11-8-5-3-7(10)4-6-8/h3-6H,2,10H2,1H3,(H,11,12) CH$LINK: CAS 57399-97-0 CH$LINK: INCHIKEY SABZQUOBNXDLDV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004714; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106853.txt b/BAFG/MSBNK-BAFG-CSL2311106853.txt index 585dc8841e4..d1d1fa449d0 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106853.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106853.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)Nc1ccc(cc1)N CH$IUPAC: InChI=1S/C9H12N2O2/c1-2-13-9(12)11-8-5-3-7(10)4-6-8/h3-6H,2,10H2,1H3,(H,11,12) CH$LINK: CAS 57399-97-0 CH$LINK: INCHIKEY SABZQUOBNXDLDV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004714; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106854.txt b/BAFG/MSBNK-BAFG-CSL2311106854.txt index cba488a979a..bb547d99779 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106854.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106854.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)Nc1ccc(cc1)N CH$IUPAC: InChI=1S/C9H12N2O2/c1-2-13-9(12)11-8-5-3-7(10)4-6-8/h3-6H,2,10H2,1H3,(H,11,12) CH$LINK: CAS 57399-97-0 CH$LINK: INCHIKEY SABZQUOBNXDLDV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004714; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106855.txt b/BAFG/MSBNK-BAFG-CSL2311106855.txt index b33f80145ed..026313994df 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106855.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106855.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)Nc1ccc(cc1)N CH$IUPAC: InChI=1S/C9H12N2O2/c1-2-13-9(12)11-8-5-3-7(10)4-6-8/h3-6H,2,10H2,1H3,(H,11,12) CH$LINK: CAS 57399-97-0 CH$LINK: INCHIKEY SABZQUOBNXDLDV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004714; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106856.txt b/BAFG/MSBNK-BAFG-CSL2311106856.txt index 88d8a92a843..3471dd803e1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106856.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106856.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CN(C(=O)N=C1N)C2C(C(C(O2)CO)O)(F)F CH$IUPAC: InChI=1S/C9H11F2N3O4/c10-9(11)6(16)4(3-15)18-7(9)14-2-1-5(12)13-8(14)17/h1-2,4,6-7,15-16H,3H2,(H2,12,13,17) CH$LINK: CAS 95058-81-4 CH$LINK: INCHIKEY SDUQYLNIPVEERB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000075; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrimidines and pyrimidine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106857.txt b/BAFG/MSBNK-BAFG-CSL2311106857.txt index 816a7697095..70b93369cde 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106857.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106857.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CN(C(=O)N=C1N)C2C(C(C(O2)CO)O)(F)F CH$IUPAC: InChI=1S/C9H11F2N3O4/c10-9(11)6(16)4(3-15)18-7(9)14-2-1-5(12)13-8(14)17/h1-2,4,6-7,15-16H,3H2,(H2,12,13,17) CH$LINK: CAS 95058-81-4 CH$LINK: INCHIKEY SDUQYLNIPVEERB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000075; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrimidines and pyrimidine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106858.txt b/BAFG/MSBNK-BAFG-CSL2311106858.txt index e8c250f1ec0..bc98a8cc30c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106858.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106858.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CN(C(=O)N=C1N)C2C(C(C(O2)CO)O)(F)F CH$IUPAC: InChI=1S/C9H11F2N3O4/c10-9(11)6(16)4(3-15)18-7(9)14-2-1-5(12)13-8(14)17/h1-2,4,6-7,15-16H,3H2,(H2,12,13,17) CH$LINK: CAS 95058-81-4 CH$LINK: INCHIKEY SDUQYLNIPVEERB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000075; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrimidines and pyrimidine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106859.txt b/BAFG/MSBNK-BAFG-CSL2311106859.txt index 816f41846e3..49c1d7ad03a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106859.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106859.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CN(C(=O)N=C1N)C2C(C(C(O2)CO)O)(F)F CH$IUPAC: InChI=1S/C9H11F2N3O4/c10-9(11)6(16)4(3-15)18-7(9)14-2-1-5(12)13-8(14)17/h1-2,4,6-7,15-16H,3H2,(H2,12,13,17) CH$LINK: CAS 95058-81-4 CH$LINK: INCHIKEY SDUQYLNIPVEERB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000075; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrimidines and pyrimidine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106860.txt b/BAFG/MSBNK-BAFG-CSL2311106860.txt index 3f1cfa4f9e2..b2d9dcfa313 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106860.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106860.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CN(C(=O)N=C1N)C2C(C(C(O2)CO)O)(F)F CH$IUPAC: InChI=1S/C9H11F2N3O4/c10-9(11)6(16)4(3-15)18-7(9)14-2-1-5(12)13-8(14)17/h1-2,4,6-7,15-16H,3H2,(H2,12,13,17) CH$LINK: CAS 95058-81-4 CH$LINK: INCHIKEY SDUQYLNIPVEERB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000075; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrimidines and pyrimidine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106861.txt b/BAFG/MSBNK-BAFG-CSL2311106861.txt index e10e19415aa..522ff51e4f2 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106861.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106861.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CN(C(=O)N=C1N)C2C(C(C(O2)CO)O)(F)F CH$IUPAC: InChI=1S/C9H11F2N3O4/c10-9(11)6(16)4(3-15)18-7(9)14-2-1-5(12)13-8(14)17/h1-2,4,6-7,15-16H,3H2,(H2,12,13,17) CH$LINK: CAS 95058-81-4 CH$LINK: INCHIKEY SDUQYLNIPVEERB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000075; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrimidines and pyrimidine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106862.txt b/BAFG/MSBNK-BAFG-CSL2311106862.txt index af98bce189d..b18e737319f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106862.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106862.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CN(C(=O)N=C1N)C2C(C(C(O2)CO)O)(F)F CH$IUPAC: InChI=1S/C9H11F2N3O4/c10-9(11)6(16)4(3-15)18-7(9)14-2-1-5(12)13-8(14)17/h1-2,4,6-7,15-16H,3H2,(H2,12,13,17) CH$LINK: CAS 95058-81-4 CH$LINK: INCHIKEY SDUQYLNIPVEERB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000075; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrimidines and pyrimidine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106863.txt b/BAFG/MSBNK-BAFG-CSL2311106863.txt index 81782985576..e32831a846e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106863.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106863.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CN(C(=O)N=C1N)C2C(C(C(O2)CO)O)(F)F CH$IUPAC: InChI=1S/C9H11F2N3O4/c10-9(11)6(16)4(3-15)18-7(9)14-2-1-5(12)13-8(14)17/h1-2,4,6-7,15-16H,3H2,(H2,12,13,17) CH$LINK: CAS 95058-81-4 CH$LINK: INCHIKEY SDUQYLNIPVEERB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000075; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrimidines and pyrimidine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106864.txt b/BAFG/MSBNK-BAFG-CSL2311106864.txt index c539ef6f300..74aed3b4901 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106864.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106864.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CN(C(=O)N=C1N)C2C(C(C(O2)CO)O)(F)F CH$IUPAC: InChI=1S/C9H11F2N3O4/c10-9(11)6(16)4(3-15)18-7(9)14-2-1-5(12)13-8(14)17/h1-2,4,6-7,15-16H,3H2,(H2,12,13,17) CH$LINK: CAS 95058-81-4 CH$LINK: INCHIKEY SDUQYLNIPVEERB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000075; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrimidines and pyrimidine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106865.txt b/BAFG/MSBNK-BAFG-CSL2311106865.txt index 42d6220c7aa..ae143b98701 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106865.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106865.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CN(C(=O)N=C1N)C2C(C(C(O2)CO)O)(F)F CH$IUPAC: InChI=1S/C9H11F2N3O4/c10-9(11)6(16)4(3-15)18-7(9)14-2-1-5(12)13-8(14)17/h1-2,4,6-7,15-16H,3H2,(H2,12,13,17) CH$LINK: CAS 95058-81-4 CH$LINK: INCHIKEY SDUQYLNIPVEERB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000075; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrimidines and pyrimidine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106866.txt b/BAFG/MSBNK-BAFG-CSL2311106866.txt index f08064b0578..711293ed223 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106866.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106866.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C1c2ccccc2Nc3ccccc13 CH$IUPAC: InChI=1S/C13H9NO/c15-13-9-5-1-3-7-11(9)14-12-8-4-2-6-10(12)13/h1-8H,(H,14,15) CH$LINK: CAS 578-95-0 CH$LINK: INCHIKEY FZEYVTFCMJSGMP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001908; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Benzoquinolines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106867.txt b/BAFG/MSBNK-BAFG-CSL2311106867.txt index f185f491882..a9b4ffa40d5 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106867.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106867.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C1c2ccccc2Nc3ccccc13 CH$IUPAC: InChI=1S/C13H9NO/c15-13-9-5-1-3-7-11(9)14-12-8-4-2-6-10(12)13/h1-8H,(H,14,15) CH$LINK: CAS 578-95-0 CH$LINK: INCHIKEY FZEYVTFCMJSGMP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001908; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Benzoquinolines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106868.txt b/BAFG/MSBNK-BAFG-CSL2311106868.txt index 123a5a0f8e8..d44a7ae317d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106868.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106868.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C1c2ccccc2Nc3ccccc13 CH$IUPAC: InChI=1S/C13H9NO/c15-13-9-5-1-3-7-11(9)14-12-8-4-2-6-10(12)13/h1-8H,(H,14,15) CH$LINK: CAS 578-95-0 CH$LINK: INCHIKEY FZEYVTFCMJSGMP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001908; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Benzoquinolines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106869.txt b/BAFG/MSBNK-BAFG-CSL2311106869.txt index cbdafd80acf..2ac4c603e7a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106869.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106869.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C1c2ccccc2Nc3ccccc13 CH$IUPAC: InChI=1S/C13H9NO/c15-13-9-5-1-3-7-11(9)14-12-8-4-2-6-10(12)13/h1-8H,(H,14,15) CH$LINK: CAS 578-95-0 CH$LINK: INCHIKEY FZEYVTFCMJSGMP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001908; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Benzoquinolines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106870.txt b/BAFG/MSBNK-BAFG-CSL2311106870.txt index 0d8b1c47f60..19c4692a410 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106870.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106870.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C1c2ccccc2Nc3ccccc13 CH$IUPAC: InChI=1S/C13H9NO/c15-13-9-5-1-3-7-11(9)14-12-8-4-2-6-10(12)13/h1-8H,(H,14,15) CH$LINK: CAS 578-95-0 CH$LINK: INCHIKEY FZEYVTFCMJSGMP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001908; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Benzoquinolines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106871.txt b/BAFG/MSBNK-BAFG-CSL2311106871.txt index 6af7e84b751..2616bc5e562 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106871.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106871.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C1c2ccccc2Nc3ccccc13 CH$IUPAC: InChI=1S/C13H9NO/c15-13-9-5-1-3-7-11(9)14-12-8-4-2-6-10(12)13/h1-8H,(H,14,15) CH$LINK: CAS 578-95-0 CH$LINK: INCHIKEY FZEYVTFCMJSGMP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001908; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Benzoquinolines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106872.txt b/BAFG/MSBNK-BAFG-CSL2311106872.txt index cb8ff0e946a..bc2774ca26a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106872.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106872.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C1c2ccccc2Nc3ccccc13 CH$IUPAC: InChI=1S/C13H9NO/c15-13-9-5-1-3-7-11(9)14-12-8-4-2-6-10(12)13/h1-8H,(H,14,15) CH$LINK: CAS 578-95-0 CH$LINK: INCHIKEY FZEYVTFCMJSGMP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001908; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Benzoquinolines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106873.txt b/BAFG/MSBNK-BAFG-CSL2311106873.txt index 9bd4a4a17f6..e1be989673b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106873.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106873.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C1c2ccccc2Nc3ccccc13 CH$IUPAC: InChI=1S/C13H9NO/c15-13-9-5-1-3-7-11(9)14-12-8-4-2-6-10(12)13/h1-8H,(H,14,15) CH$LINK: CAS 578-95-0 CH$LINK: INCHIKEY FZEYVTFCMJSGMP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001908; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Benzoquinolines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106874.txt b/BAFG/MSBNK-BAFG-CSL2311106874.txt index aea2524b934..2652f423363 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106874.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106874.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C1c2ccccc2Nc3ccccc13 CH$IUPAC: InChI=1S/C13H9NO/c15-13-9-5-1-3-7-11(9)14-12-8-4-2-6-10(12)13/h1-8H,(H,14,15) CH$LINK: CAS 578-95-0 CH$LINK: INCHIKEY FZEYVTFCMJSGMP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001908; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Benzoquinolines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106875.txt b/BAFG/MSBNK-BAFG-CSL2311106875.txt index 4e35c1915bb..350afe7a901 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106875.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106875.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C1c2ccccc2Nc3ccccc13 CH$IUPAC: InChI=1S/C13H9NO/c15-13-9-5-1-3-7-11(9)14-12-8-4-2-6-10(12)13/h1-8H,(H,14,15) CH$LINK: CAS 578-95-0 CH$LINK: INCHIKEY FZEYVTFCMJSGMP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001908; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Benzoquinolines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106876.txt b/BAFG/MSBNK-BAFG-CSL2311106876.txt index fe8a4164a07..2af1d31d82e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106876.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106876.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C1c2ccccc2Nc3ccccc13 CH$IUPAC: InChI=1S/C13H9NO/c15-13-9-5-1-3-7-11(9)14-12-8-4-2-6-10(12)13/h1-8H,(H,14,15) CH$LINK: CAS 578-95-0 CH$LINK: INCHIKEY FZEYVTFCMJSGMP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001908; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Benzoquinolines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106877.txt b/BAFG/MSBNK-BAFG-CSL2311106877.txt index 1d430dbcfe4..94f3b4be43b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106877.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106877.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C1c2ccccc2Nc3ccccc13 CH$IUPAC: InChI=1S/C13H9NO/c15-13-9-5-1-3-7-11(9)14-12-8-4-2-6-10(12)13/h1-8H,(H,14,15) CH$LINK: CAS 578-95-0 CH$LINK: INCHIKEY FZEYVTFCMJSGMP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001908; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Benzoquinolines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106878.txt b/BAFG/MSBNK-BAFG-CSL2311106878.txt index 99a1b817225..bf7f9bc5237 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106878.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106878.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C1c2ccccc2Nc3ccccc13 CH$IUPAC: InChI=1S/C13H9NO/c15-13-9-5-1-3-7-11(9)14-12-8-4-2-6-10(12)13/h1-8H,(H,14,15) CH$LINK: CAS 578-95-0 CH$LINK: INCHIKEY FZEYVTFCMJSGMP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001908; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Benzoquinolines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106879.txt b/BAFG/MSBNK-BAFG-CSL2311106879.txt index 54bf7b0b538..ecf7e20b209 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106879.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106879.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C1c2ccccc2Nc3ccccc13 CH$IUPAC: InChI=1S/C13H9NO/c15-13-9-5-1-3-7-11(9)14-12-8-4-2-6-10(12)13/h1-8H,(H,14,15) CH$LINK: CAS 578-95-0 CH$LINK: INCHIKEY FZEYVTFCMJSGMP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001908; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Benzoquinolines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106880.txt b/BAFG/MSBNK-BAFG-CSL2311106880.txt index 08c5e7e12ce..8d6f50ee85f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106880.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106880.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C1c2ccccc2Nc3ccccc13 CH$IUPAC: InChI=1S/C13H9NO/c15-13-9-5-1-3-7-11(9)14-12-8-4-2-6-10(12)13/h1-8H,(H,14,15) CH$LINK: CAS 578-95-0 CH$LINK: INCHIKEY FZEYVTFCMJSGMP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001908; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Benzoquinolines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106881.txt b/BAFG/MSBNK-BAFG-CSL2311106881.txt index bd92bde6589..ad086d33a97 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106881.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106881.txt @@ -15,6 +15,7 @@ CH$SMILES: O=C1c2ccccc2Nc3ccccc13 CH$IUPAC: InChI=1S/C13H9NO/c15-13-9-5-1-3-7-11(9)14-12-8-4-2-6-10(12)13/h1-8H,(H,14,15) CH$LINK: CAS 578-95-0 CH$LINK: INCHIKEY FZEYVTFCMJSGMP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001908; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Benzoquinolines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106882.txt b/BAFG/MSBNK-BAFG-CSL2311106882.txt index 885b74ca918..e1716e1a138 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106882.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106882.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CN(CCN1CCOCC(=O)O)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl CH$IUPAC: InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26) CH$LINK: CAS 83881-51-0 CH$LINK: INCHIKEY ZKLPARSLTMPFCP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106883.txt b/BAFG/MSBNK-BAFG-CSL2311106883.txt index 23be074b6f3..87310062d3c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106883.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106883.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CN(CCN1CCOCC(=O)O)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl CH$IUPAC: InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26) CH$LINK: CAS 83881-51-0 CH$LINK: INCHIKEY ZKLPARSLTMPFCP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106884.txt b/BAFG/MSBNK-BAFG-CSL2311106884.txt index be8f3bb08f5..016abca86a1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106884.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106884.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CN(CCN1CCOCC(=O)O)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl CH$IUPAC: InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26) CH$LINK: CAS 83881-51-0 CH$LINK: INCHIKEY ZKLPARSLTMPFCP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106885.txt b/BAFG/MSBNK-BAFG-CSL2311106885.txt index 9e2726f6ade..093801dccfa 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106885.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106885.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CN(CCN1CCOCC(=O)O)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl CH$IUPAC: InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26) CH$LINK: CAS 83881-51-0 CH$LINK: INCHIKEY ZKLPARSLTMPFCP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106886.txt b/BAFG/MSBNK-BAFG-CSL2311106886.txt index 3686745fdf4..8cc33e9ad4c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106886.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106886.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CN(CCN1CCOCC(=O)O)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl CH$IUPAC: InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26) CH$LINK: CAS 83881-51-0 CH$LINK: INCHIKEY ZKLPARSLTMPFCP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106887.txt b/BAFG/MSBNK-BAFG-CSL2311106887.txt index 2566664381d..530d578dd62 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106887.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106887.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CN(CCN1CCOCC(=O)O)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl CH$IUPAC: InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26) CH$LINK: CAS 83881-51-0 CH$LINK: INCHIKEY ZKLPARSLTMPFCP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106888.txt b/BAFG/MSBNK-BAFG-CSL2311106888.txt index 0fea6730bb4..11e6c38c8fd 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106888.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106888.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CN(CCN1CCOCC(=O)O)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl CH$IUPAC: InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26) CH$LINK: CAS 83881-51-0 CH$LINK: INCHIKEY ZKLPARSLTMPFCP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106889.txt b/BAFG/MSBNK-BAFG-CSL2311106889.txt index 7c06171b908..c07f46e4058 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106889.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106889.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CN(CCN1CCOCC(=O)O)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl CH$IUPAC: InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26) CH$LINK: CAS 83881-51-0 CH$LINK: INCHIKEY ZKLPARSLTMPFCP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106890.txt b/BAFG/MSBNK-BAFG-CSL2311106890.txt index 4fdf132b0fd..681b57d0ffa 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106890.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106890.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CN(CCN1CCOCC(=O)O)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl CH$IUPAC: InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26) CH$LINK: CAS 83881-51-0 CH$LINK: INCHIKEY ZKLPARSLTMPFCP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106891.txt b/BAFG/MSBNK-BAFG-CSL2311106891.txt index 3332d679d8e..fd2b6901a9a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106891.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106891.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CN(CCN1CCOCC(=O)O)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl CH$IUPAC: InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26) CH$LINK: CAS 83881-51-0 CH$LINK: INCHIKEY ZKLPARSLTMPFCP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106892.txt b/BAFG/MSBNK-BAFG-CSL2311106892.txt index bdb6f39fd69..b2b6b237935 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106892.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106892.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CN(CCN1CCOCC(=O)O)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl CH$IUPAC: InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26) CH$LINK: CAS 83881-51-0 CH$LINK: INCHIKEY ZKLPARSLTMPFCP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106893.txt b/BAFG/MSBNK-BAFG-CSL2311106893.txt index e277f412e21..96407e6b766 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106893.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106893.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CN(CCN1CCOCC(=O)O)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl CH$IUPAC: InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26) CH$LINK: CAS 83881-51-0 CH$LINK: INCHIKEY ZKLPARSLTMPFCP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106894.txt b/BAFG/MSBNK-BAFG-CSL2311106894.txt index aa29c3d022b..8cede3a227a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106894.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106894.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CN(CCN1CCOCC(=O)O)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl CH$IUPAC: InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26) CH$LINK: CAS 83881-51-0 CH$LINK: INCHIKEY ZKLPARSLTMPFCP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106895.txt b/BAFG/MSBNK-BAFG-CSL2311106895.txt index 7b276d74a6d..a54c97eb7ba 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106895.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106895.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CN(CCN1CCOCC(=O)O)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl CH$IUPAC: InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26) CH$LINK: CAS 83881-51-0 CH$LINK: INCHIKEY ZKLPARSLTMPFCP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106896.txt b/BAFG/MSBNK-BAFG-CSL2311106896.txt index bb889e46d6a..024a0c903c0 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106896.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106896.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CN(CCN1CCOCC(=O)O)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl CH$IUPAC: InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26) CH$LINK: CAS 83881-51-0 CH$LINK: INCHIKEY ZKLPARSLTMPFCP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106897.txt b/BAFG/MSBNK-BAFG-CSL2311106897.txt index 5029c507658..13d2d3c2529 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106897.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106897.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CN(CCN1CCOCC(=O)O)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl CH$IUPAC: InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26) CH$LINK: CAS 83881-51-0 CH$LINK: INCHIKEY ZKLPARSLTMPFCP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106898.txt b/BAFG/MSBNK-BAFG-CSL2311106898.txt index 16fd08b7af4..0f2adfab42d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106898.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106898.txt @@ -15,6 +15,7 @@ CH$SMILES: CSc1sc2ccccc2n1 CH$IUPAC: InChI=1S/C8H7NS2/c1-10-8-9-6-4-2-3-5-7(6)11-8/h2-5H,1H3 CH$LINK: CAS 615-22-5 CH$LINK: INCHIKEY UTBVIMLZIRIFFR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106899.txt b/BAFG/MSBNK-BAFG-CSL2311106899.txt index efa46b1ac81..d2adbb4cd7c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106899.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106899.txt @@ -15,6 +15,7 @@ CH$SMILES: CSc1sc2ccccc2n1 CH$IUPAC: InChI=1S/C8H7NS2/c1-10-8-9-6-4-2-3-5-7(6)11-8/h2-5H,1H3 CH$LINK: CAS 615-22-5 CH$LINK: INCHIKEY UTBVIMLZIRIFFR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106900.txt b/BAFG/MSBNK-BAFG-CSL2311106900.txt index 1185b73a1e2..a4f7bfa7c16 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106900.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106900.txt @@ -15,6 +15,7 @@ CH$SMILES: CSc1sc2ccccc2n1 CH$IUPAC: InChI=1S/C8H7NS2/c1-10-8-9-6-4-2-3-5-7(6)11-8/h2-5H,1H3 CH$LINK: CAS 615-22-5 CH$LINK: INCHIKEY UTBVIMLZIRIFFR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106901.txt b/BAFG/MSBNK-BAFG-CSL2311106901.txt index 878a225231e..ae207f86bcd 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106901.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106901.txt @@ -15,6 +15,7 @@ CH$SMILES: CSc1sc2ccccc2n1 CH$IUPAC: InChI=1S/C8H7NS2/c1-10-8-9-6-4-2-3-5-7(6)11-8/h2-5H,1H3 CH$LINK: CAS 615-22-5 CH$LINK: INCHIKEY UTBVIMLZIRIFFR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106902.txt b/BAFG/MSBNK-BAFG-CSL2311106902.txt index 147d63bb950..1f7a9fd0bdb 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106902.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106902.txt @@ -15,6 +15,7 @@ CH$SMILES: CSc1sc2ccccc2n1 CH$IUPAC: InChI=1S/C8H7NS2/c1-10-8-9-6-4-2-3-5-7(6)11-8/h2-5H,1H3 CH$LINK: CAS 615-22-5 CH$LINK: INCHIKEY UTBVIMLZIRIFFR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106903.txt b/BAFG/MSBNK-BAFG-CSL2311106903.txt index c70f15a8e59..854d3610ef3 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106903.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106903.txt @@ -15,6 +15,7 @@ CH$SMILES: CSc1sc2ccccc2n1 CH$IUPAC: InChI=1S/C8H7NS2/c1-10-8-9-6-4-2-3-5-7(6)11-8/h2-5H,1H3 CH$LINK: CAS 615-22-5 CH$LINK: INCHIKEY UTBVIMLZIRIFFR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106904.txt b/BAFG/MSBNK-BAFG-CSL2311106904.txt index 340f20e8005..fa6487cd19a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106904.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106904.txt @@ -15,6 +15,7 @@ CH$SMILES: CSc1sc2ccccc2n1 CH$IUPAC: InChI=1S/C8H7NS2/c1-10-8-9-6-4-2-3-5-7(6)11-8/h2-5H,1H3 CH$LINK: CAS 615-22-5 CH$LINK: INCHIKEY UTBVIMLZIRIFFR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106905.txt b/BAFG/MSBNK-BAFG-CSL2311106905.txt index 5a27f8dcaa4..badaf17d616 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106905.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106905.txt @@ -15,6 +15,7 @@ CH$SMILES: CSc1sc2ccccc2n1 CH$IUPAC: InChI=1S/C8H7NS2/c1-10-8-9-6-4-2-3-5-7(6)11-8/h2-5H,1H3 CH$LINK: CAS 615-22-5 CH$LINK: INCHIKEY UTBVIMLZIRIFFR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106906.txt b/BAFG/MSBNK-BAFG-CSL2311106906.txt index c31d83c6686..d9513e36d4e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106906.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106906.txt @@ -15,6 +15,7 @@ CH$SMILES: CSc1sc2ccccc2n1 CH$IUPAC: InChI=1S/C8H7NS2/c1-10-8-9-6-4-2-3-5-7(6)11-8/h2-5H,1H3 CH$LINK: CAS 615-22-5 CH$LINK: INCHIKEY UTBVIMLZIRIFFR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106907.txt b/BAFG/MSBNK-BAFG-CSL2311106907.txt index f79a1dc11ef..b968cf086cf 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106907.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106907.txt @@ -15,6 +15,7 @@ CH$SMILES: CSc1sc2ccccc2n1 CH$IUPAC: InChI=1S/C8H7NS2/c1-10-8-9-6-4-2-3-5-7(6)11-8/h2-5H,1H3 CH$LINK: CAS 615-22-5 CH$LINK: INCHIKEY UTBVIMLZIRIFFR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106908.txt b/BAFG/MSBNK-BAFG-CSL2311106908.txt index 409cb379aef..7653fa3f4cb 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106908.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106908.txt @@ -15,6 +15,7 @@ CH$SMILES: CSc1sc2ccccc2n1 CH$IUPAC: InChI=1S/C8H7NS2/c1-10-8-9-6-4-2-3-5-7(6)11-8/h2-5H,1H3 CH$LINK: CAS 615-22-5 CH$LINK: INCHIKEY UTBVIMLZIRIFFR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106909.txt b/BAFG/MSBNK-BAFG-CSL2311106909.txt index 09e505a9411..c8dd6e1e341 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106909.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106909.txt @@ -15,6 +15,7 @@ CH$SMILES: CSc1sc2ccccc2n1 CH$IUPAC: InChI=1S/C8H7NS2/c1-10-8-9-6-4-2-3-5-7(6)11-8/h2-5H,1H3 CH$LINK: CAS 615-22-5 CH$LINK: INCHIKEY UTBVIMLZIRIFFR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106910.txt b/BAFG/MSBNK-BAFG-CSL2311106910.txt index dc72aa92d6c..350219a2358 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106910.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106910.txt @@ -15,6 +15,7 @@ CH$SMILES: CSc1sc2ccccc2n1 CH$IUPAC: InChI=1S/C8H7NS2/c1-10-8-9-6-4-2-3-5-7(6)11-8/h2-5H,1H3 CH$LINK: CAS 615-22-5 CH$LINK: INCHIKEY UTBVIMLZIRIFFR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106911.txt b/BAFG/MSBNK-BAFG-CSL2311106911.txt index 4985adb96fd..661df777e98 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106911.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106911.txt @@ -15,6 +15,7 @@ CH$SMILES: CSc1sc2ccccc2n1 CH$IUPAC: InChI=1S/C8H7NS2/c1-10-8-9-6-4-2-3-5-7(6)11-8/h2-5H,1H3 CH$LINK: CAS 615-22-5 CH$LINK: INCHIKEY UTBVIMLZIRIFFR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106912.txt b/BAFG/MSBNK-BAFG-CSL2311106912.txt index d5f9bec71e8..42082e0fd67 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106912.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106912.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NCC(O)COc1cccc2ccccc12 CH$IUPAC: InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3 CH$LINK: CAS 525-66-6 CH$LINK: INCHIKEY AQHHHDLHHXJYJD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000023; Organic compounds; Benzenoids; Naphthalenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106913.txt b/BAFG/MSBNK-BAFG-CSL2311106913.txt index 930de479c84..5b737cb9148 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106913.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106913.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NCC(O)COc1cccc2ccccc12 CH$IUPAC: InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3 CH$LINK: CAS 525-66-6 CH$LINK: INCHIKEY AQHHHDLHHXJYJD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000023; Organic compounds; Benzenoids; Naphthalenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106914.txt b/BAFG/MSBNK-BAFG-CSL2311106914.txt index 52dcd31c80a..b2876fa9ce2 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106914.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106914.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NCC(O)COc1cccc2ccccc12 CH$IUPAC: InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3 CH$LINK: CAS 525-66-6 CH$LINK: INCHIKEY AQHHHDLHHXJYJD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000023; Organic compounds; Benzenoids; Naphthalenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106915.txt b/BAFG/MSBNK-BAFG-CSL2311106915.txt index 60b581b9e09..e2062053218 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106915.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106915.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NCC(O)COc1cccc2ccccc12 CH$IUPAC: InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3 CH$LINK: CAS 525-66-6 CH$LINK: INCHIKEY AQHHHDLHHXJYJD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000023; Organic compounds; Benzenoids; Naphthalenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106916.txt b/BAFG/MSBNK-BAFG-CSL2311106916.txt index b410adc411e..778f189868d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106916.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106916.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NCC(O)COc1cccc2ccccc12 CH$IUPAC: InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3 CH$LINK: CAS 525-66-6 CH$LINK: INCHIKEY AQHHHDLHHXJYJD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000023; Organic compounds; Benzenoids; Naphthalenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106917.txt b/BAFG/MSBNK-BAFG-CSL2311106917.txt index 172d5827d16..a17834b362f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106917.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106917.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NCC(O)COc1cccc2ccccc12 CH$IUPAC: InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3 CH$LINK: CAS 525-66-6 CH$LINK: INCHIKEY AQHHHDLHHXJYJD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000023; Organic compounds; Benzenoids; Naphthalenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106918.txt b/BAFG/MSBNK-BAFG-CSL2311106918.txt index 027bed0443f..95891b88052 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106918.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106918.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NCC(O)COc1cccc2ccccc12 CH$IUPAC: InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3 CH$LINK: CAS 525-66-6 CH$LINK: INCHIKEY AQHHHDLHHXJYJD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000023; Organic compounds; Benzenoids; Naphthalenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106919.txt b/BAFG/MSBNK-BAFG-CSL2311106919.txt index de954c6e1d0..69454d9667e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106919.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106919.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NCC(O)COc1cccc2ccccc12 CH$IUPAC: InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3 CH$LINK: CAS 525-66-6 CH$LINK: INCHIKEY AQHHHDLHHXJYJD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000023; Organic compounds; Benzenoids; Naphthalenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106920.txt b/BAFG/MSBNK-BAFG-CSL2311106920.txt index 705b7ae9588..7b0df791681 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106920.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106920.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NCC(O)COc1cccc2ccccc12 CH$IUPAC: InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3 CH$LINK: CAS 525-66-6 CH$LINK: INCHIKEY AQHHHDLHHXJYJD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000023; Organic compounds; Benzenoids; Naphthalenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106921.txt b/BAFG/MSBNK-BAFG-CSL2311106921.txt index 272ddd5c31a..0a20accb743 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106921.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106921.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NCC(O)COc1cccc2ccccc12 CH$IUPAC: InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3 CH$LINK: CAS 525-66-6 CH$LINK: INCHIKEY AQHHHDLHHXJYJD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000023; Organic compounds; Benzenoids; Naphthalenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106922.txt b/BAFG/MSBNK-BAFG-CSL2311106922.txt index bbad1a7a87a..4f678be97d2 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106922.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106922.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NCC(O)COc1cccc2ccccc12 CH$IUPAC: InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3 CH$LINK: CAS 525-66-6 CH$LINK: INCHIKEY AQHHHDLHHXJYJD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000023; Organic compounds; Benzenoids; Naphthalenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106923.txt b/BAFG/MSBNK-BAFG-CSL2311106923.txt index e166531a642..55c3a6e2641 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106923.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106923.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NCC(O)COc1cccc2ccccc12 CH$IUPAC: InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3 CH$LINK: CAS 525-66-6 CH$LINK: INCHIKEY AQHHHDLHHXJYJD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000023; Organic compounds; Benzenoids; Naphthalenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106924.txt b/BAFG/MSBNK-BAFG-CSL2311106924.txt index e61da245701..fba8cedcf40 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106924.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106924.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NCC(O)COc1cccc2ccccc12 CH$IUPAC: InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3 CH$LINK: CAS 525-66-6 CH$LINK: INCHIKEY AQHHHDLHHXJYJD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000023; Organic compounds; Benzenoids; Naphthalenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106925.txt b/BAFG/MSBNK-BAFG-CSL2311106925.txt index 4c9d219a3ee..d22f442b936 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106925.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106925.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NCC(O)COc1cccc2ccccc12 CH$IUPAC: InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3 CH$LINK: CAS 525-66-6 CH$LINK: INCHIKEY AQHHHDLHHXJYJD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000023; Organic compounds; Benzenoids; Naphthalenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106926.txt b/BAFG/MSBNK-BAFG-CSL2311106926.txt index a89cba061bc..1ef6a18e608 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106926.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106926.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NCC(O)COc1cccc2ccccc12 CH$IUPAC: InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3 CH$LINK: CAS 525-66-6 CH$LINK: INCHIKEY AQHHHDLHHXJYJD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000023; Organic compounds; Benzenoids; Naphthalenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106927.txt b/BAFG/MSBNK-BAFG-CSL2311106927.txt index e3fa7007e20..16301137b6c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106927.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106927.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NCC(O)COc1cccc2ccccc12 CH$IUPAC: InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3 CH$LINK: CAS 525-66-6 CH$LINK: INCHIKEY AQHHHDLHHXJYJD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000023; Organic compounds; Benzenoids; Naphthalenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106928.txt b/BAFG/MSBNK-BAFG-CSL2311106928.txt index 8587cc0adc9..646f7d75a6a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106928.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106928.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@@H]1CC[C@@H]2O CH$IUPAC: InChI=1S/C18H26O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h10,13-17,20H,2-9H2,1H3/t13-,14+,15+,16-,17-,18-/m0/s1 CH$LINK: CAS 434-22-0 CH$LINK: INCHIKEY NPAGDVCDWIYMMC-IZPLOLCNSA-N +CH$LINK: ChemOnt CHEMONTID:0001466; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Estrane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106929.txt b/BAFG/MSBNK-BAFG-CSL2311106929.txt index f1e33f404a2..23a5bb3fa42 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106929.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106929.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@@H]1CC[C@@H]2O CH$IUPAC: InChI=1S/C18H26O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h10,13-17,20H,2-9H2,1H3/t13-,14+,15+,16-,17-,18-/m0/s1 CH$LINK: CAS 434-22-0 CH$LINK: INCHIKEY NPAGDVCDWIYMMC-IZPLOLCNSA-N +CH$LINK: ChemOnt CHEMONTID:0001466; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Estrane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106930.txt b/BAFG/MSBNK-BAFG-CSL2311106930.txt index 588c643d270..f8accf8e177 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106930.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106930.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@@H]1CC[C@@H]2O CH$IUPAC: InChI=1S/C18H26O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h10,13-17,20H,2-9H2,1H3/t13-,14+,15+,16-,17-,18-/m0/s1 CH$LINK: CAS 434-22-0 CH$LINK: INCHIKEY NPAGDVCDWIYMMC-IZPLOLCNSA-N +CH$LINK: ChemOnt CHEMONTID:0001466; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Estrane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106931.txt b/BAFG/MSBNK-BAFG-CSL2311106931.txt index 71c15479569..0cfde39aaa1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106931.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106931.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@@H]1CC[C@@H]2O CH$IUPAC: InChI=1S/C18H26O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h10,13-17,20H,2-9H2,1H3/t13-,14+,15+,16-,17-,18-/m0/s1 CH$LINK: CAS 434-22-0 CH$LINK: INCHIKEY NPAGDVCDWIYMMC-IZPLOLCNSA-N +CH$LINK: ChemOnt CHEMONTID:0001466; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Estrane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106932.txt b/BAFG/MSBNK-BAFG-CSL2311106932.txt index cbf310d2e33..3032b5267b5 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106932.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106932.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@@H]1CC[C@@H]2O CH$IUPAC: InChI=1S/C18H26O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h10,13-17,20H,2-9H2,1H3/t13-,14+,15+,16-,17-,18-/m0/s1 CH$LINK: CAS 434-22-0 CH$LINK: INCHIKEY NPAGDVCDWIYMMC-IZPLOLCNSA-N +CH$LINK: ChemOnt CHEMONTID:0001466; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Estrane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106933.txt b/BAFG/MSBNK-BAFG-CSL2311106933.txt index b752979bb46..8acae6f8103 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106933.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106933.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@@H]1CC[C@@H]2O CH$IUPAC: InChI=1S/C18H26O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h10,13-17,20H,2-9H2,1H3/t13-,14+,15+,16-,17-,18-/m0/s1 CH$LINK: CAS 434-22-0 CH$LINK: INCHIKEY NPAGDVCDWIYMMC-IZPLOLCNSA-N +CH$LINK: ChemOnt CHEMONTID:0001466; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Estrane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106934.txt b/BAFG/MSBNK-BAFG-CSL2311106934.txt index 10521c1a87a..a6fdafc312d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106934.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106934.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@@H]1CC[C@@H]2O CH$IUPAC: InChI=1S/C18H26O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h10,13-17,20H,2-9H2,1H3/t13-,14+,15+,16-,17-,18-/m0/s1 CH$LINK: CAS 434-22-0 CH$LINK: INCHIKEY NPAGDVCDWIYMMC-IZPLOLCNSA-N +CH$LINK: ChemOnt CHEMONTID:0001466; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Estrane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106935.txt b/BAFG/MSBNK-BAFG-CSL2311106935.txt index 540c89341c8..50d8ba6915c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106935.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106935.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@@H]1CC[C@@H]2O CH$IUPAC: InChI=1S/C18H26O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h10,13-17,20H,2-9H2,1H3/t13-,14+,15+,16-,17-,18-/m0/s1 CH$LINK: CAS 434-22-0 CH$LINK: INCHIKEY NPAGDVCDWIYMMC-IZPLOLCNSA-N +CH$LINK: ChemOnt CHEMONTID:0001466; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Estrane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106936.txt b/BAFG/MSBNK-BAFG-CSL2311106936.txt index 5bc97af2a26..8801305a231 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106936.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106936.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@@H]1CC[C@@H]2O CH$IUPAC: InChI=1S/C18H26O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h10,13-17,20H,2-9H2,1H3/t13-,14+,15+,16-,17-,18-/m0/s1 CH$LINK: CAS 434-22-0 CH$LINK: INCHIKEY NPAGDVCDWIYMMC-IZPLOLCNSA-N +CH$LINK: ChemOnt CHEMONTID:0001466; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Estrane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106937.txt b/BAFG/MSBNK-BAFG-CSL2311106937.txt index 5c4b3c0e660..431c96d69e3 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106937.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106937.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@@H]1CC[C@@H]2O CH$IUPAC: InChI=1S/C18H26O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h10,13-17,20H,2-9H2,1H3/t13-,14+,15+,16-,17-,18-/m0/s1 CH$LINK: CAS 434-22-0 CH$LINK: INCHIKEY NPAGDVCDWIYMMC-IZPLOLCNSA-N +CH$LINK: ChemOnt CHEMONTID:0001466; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Estrane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106938.txt b/BAFG/MSBNK-BAFG-CSL2311106938.txt index 466722cedbf..873b7eb4521 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106938.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106938.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@@H]1CC[C@@H]2O CH$IUPAC: InChI=1S/C18H26O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h10,13-17,20H,2-9H2,1H3/t13-,14+,15+,16-,17-,18-/m0/s1 CH$LINK: CAS 434-22-0 CH$LINK: INCHIKEY NPAGDVCDWIYMMC-IZPLOLCNSA-N +CH$LINK: ChemOnt CHEMONTID:0001466; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Estrane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106939.txt b/BAFG/MSBNK-BAFG-CSL2311106939.txt index e55c2fc27b5..0f11337bfa5 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106939.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106939.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@@H]1CC[C@@H]2O CH$IUPAC: InChI=1S/C18H26O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h10,13-17,20H,2-9H2,1H3/t13-,14+,15+,16-,17-,18-/m0/s1 CH$LINK: CAS 434-22-0 CH$LINK: INCHIKEY NPAGDVCDWIYMMC-IZPLOLCNSA-N +CH$LINK: ChemOnt CHEMONTID:0001466; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Estrane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106940.txt b/BAFG/MSBNK-BAFG-CSL2311106940.txt index f91ef47e9e1..31771b6e80f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106940.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106940.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@@H]1CC[C@@H]2O CH$IUPAC: InChI=1S/C18H26O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h10,13-17,20H,2-9H2,1H3/t13-,14+,15+,16-,17-,18-/m0/s1 CH$LINK: CAS 434-22-0 CH$LINK: INCHIKEY NPAGDVCDWIYMMC-IZPLOLCNSA-N +CH$LINK: ChemOnt CHEMONTID:0001466; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Estrane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106941.txt b/BAFG/MSBNK-BAFG-CSL2311106941.txt index 66be7eb43b6..26f9c615878 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106941.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106941.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@@H]1CC[C@@H]2O CH$IUPAC: InChI=1S/C18H26O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h10,13-17,20H,2-9H2,1H3/t13-,14+,15+,16-,17-,18-/m0/s1 CH$LINK: CAS 434-22-0 CH$LINK: INCHIKEY NPAGDVCDWIYMMC-IZPLOLCNSA-N +CH$LINK: ChemOnt CHEMONTID:0001466; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Estrane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106942.txt b/BAFG/MSBNK-BAFG-CSL2311106942.txt index 8a31d0cb982..c6cb8d01568 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106942.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106942.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@@H]1CC[C@@H]2O CH$IUPAC: InChI=1S/C18H26O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h10,13-17,20H,2-9H2,1H3/t13-,14+,15+,16-,17-,18-/m0/s1 CH$LINK: CAS 434-22-0 CH$LINK: INCHIKEY NPAGDVCDWIYMMC-IZPLOLCNSA-N +CH$LINK: ChemOnt CHEMONTID:0001466; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Estrane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106943.txt b/BAFG/MSBNK-BAFG-CSL2311106943.txt index fe6c0b6d678..bf8ee61b443 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106943.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106943.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@@H]1CC[C@@H]2O CH$IUPAC: InChI=1S/C18H26O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h10,13-17,20H,2-9H2,1H3/t13-,14+,15+,16-,17-,18-/m0/s1 CH$LINK: CAS 434-22-0 CH$LINK: INCHIKEY NPAGDVCDWIYMMC-IZPLOLCNSA-N +CH$LINK: ChemOnt CHEMONTID:0001466; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Estrane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106944.txt b/BAFG/MSBNK-BAFG-CSL2311106944.txt index 885b988531a..a63ca96a2c2 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106944.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106944.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1ccnc2N(C3CC3)c4ncccc4C(=O)Nc12 CH$IUPAC: InChI=1S/C15H14N4O/c1-9-6-8-17-14-12(9)18-15(20)11-3-2-7-16-13(11)19(14)10-4-5-10/h2-3,6-8,10H,4-5H2,1H3,(H,18,20) CH$LINK: CAS 129618-40-2 CH$LINK: INCHIKEY NQDJXKOVJZTUJA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106945.txt b/BAFG/MSBNK-BAFG-CSL2311106945.txt index 2241cfd0a5c..81195ba48fb 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106945.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106945.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1ccnc2N(C3CC3)c4ncccc4C(=O)Nc12 CH$IUPAC: InChI=1S/C15H14N4O/c1-9-6-8-17-14-12(9)18-15(20)11-3-2-7-16-13(11)19(14)10-4-5-10/h2-3,6-8,10H,4-5H2,1H3,(H,18,20) CH$LINK: CAS 129618-40-2 CH$LINK: INCHIKEY NQDJXKOVJZTUJA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106946.txt b/BAFG/MSBNK-BAFG-CSL2311106946.txt index a788b580ee7..2a99e602199 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106946.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106946.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1ccnc2N(C3CC3)c4ncccc4C(=O)Nc12 CH$IUPAC: InChI=1S/C15H14N4O/c1-9-6-8-17-14-12(9)18-15(20)11-3-2-7-16-13(11)19(14)10-4-5-10/h2-3,6-8,10H,4-5H2,1H3,(H,18,20) CH$LINK: CAS 129618-40-2 CH$LINK: INCHIKEY NQDJXKOVJZTUJA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106947.txt b/BAFG/MSBNK-BAFG-CSL2311106947.txt index 37254a4057d..c75bb01e848 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106947.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106947.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1ccnc2N(C3CC3)c4ncccc4C(=O)Nc12 CH$IUPAC: InChI=1S/C15H14N4O/c1-9-6-8-17-14-12(9)18-15(20)11-3-2-7-16-13(11)19(14)10-4-5-10/h2-3,6-8,10H,4-5H2,1H3,(H,18,20) CH$LINK: CAS 129618-40-2 CH$LINK: INCHIKEY NQDJXKOVJZTUJA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106948.txt b/BAFG/MSBNK-BAFG-CSL2311106948.txt index 38b91f3ba5c..b61b9f7952d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106948.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106948.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1ccnc2N(C3CC3)c4ncccc4C(=O)Nc12 CH$IUPAC: InChI=1S/C15H14N4O/c1-9-6-8-17-14-12(9)18-15(20)11-3-2-7-16-13(11)19(14)10-4-5-10/h2-3,6-8,10H,4-5H2,1H3,(H,18,20) CH$LINK: CAS 129618-40-2 CH$LINK: INCHIKEY NQDJXKOVJZTUJA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106949.txt b/BAFG/MSBNK-BAFG-CSL2311106949.txt index 224c2182d49..668668ce7f9 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106949.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106949.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1ccnc2N(C3CC3)c4ncccc4C(=O)Nc12 CH$IUPAC: InChI=1S/C15H14N4O/c1-9-6-8-17-14-12(9)18-15(20)11-3-2-7-16-13(11)19(14)10-4-5-10/h2-3,6-8,10H,4-5H2,1H3,(H,18,20) CH$LINK: CAS 129618-40-2 CH$LINK: INCHIKEY NQDJXKOVJZTUJA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106950.txt b/BAFG/MSBNK-BAFG-CSL2311106950.txt index 1359bd2ec5f..e32667c6c95 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106950.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106950.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1ccnc2N(C3CC3)c4ncccc4C(=O)Nc12 CH$IUPAC: InChI=1S/C15H14N4O/c1-9-6-8-17-14-12(9)18-15(20)11-3-2-7-16-13(11)19(14)10-4-5-10/h2-3,6-8,10H,4-5H2,1H3,(H,18,20) CH$LINK: CAS 129618-40-2 CH$LINK: INCHIKEY NQDJXKOVJZTUJA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106951.txt b/BAFG/MSBNK-BAFG-CSL2311106951.txt index 0b254b581b1..6aa29332cb0 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106951.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106951.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1ccnc2N(C3CC3)c4ncccc4C(=O)Nc12 CH$IUPAC: InChI=1S/C15H14N4O/c1-9-6-8-17-14-12(9)18-15(20)11-3-2-7-16-13(11)19(14)10-4-5-10/h2-3,6-8,10H,4-5H2,1H3,(H,18,20) CH$LINK: CAS 129618-40-2 CH$LINK: INCHIKEY NQDJXKOVJZTUJA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106952.txt b/BAFG/MSBNK-BAFG-CSL2311106952.txt index cd4a5238e19..ed339b92052 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106952.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106952.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1ccnc2N(C3CC3)c4ncccc4C(=O)Nc12 CH$IUPAC: InChI=1S/C15H14N4O/c1-9-6-8-17-14-12(9)18-15(20)11-3-2-7-16-13(11)19(14)10-4-5-10/h2-3,6-8,10H,4-5H2,1H3,(H,18,20) CH$LINK: CAS 129618-40-2 CH$LINK: INCHIKEY NQDJXKOVJZTUJA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106953.txt b/BAFG/MSBNK-BAFG-CSL2311106953.txt index 4a06495d3f0..5b1db189efa 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106953.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106953.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1ccnc2N(C3CC3)c4ncccc4C(=O)Nc12 CH$IUPAC: InChI=1S/C15H14N4O/c1-9-6-8-17-14-12(9)18-15(20)11-3-2-7-16-13(11)19(14)10-4-5-10/h2-3,6-8,10H,4-5H2,1H3,(H,18,20) CH$LINK: CAS 129618-40-2 CH$LINK: INCHIKEY NQDJXKOVJZTUJA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106954.txt b/BAFG/MSBNK-BAFG-CSL2311106954.txt index fb0c2fe18a6..34e55e0b4c3 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106954.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106954.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1ccnc2N(C3CC3)c4ncccc4C(=O)Nc12 CH$IUPAC: InChI=1S/C15H14N4O/c1-9-6-8-17-14-12(9)18-15(20)11-3-2-7-16-13(11)19(14)10-4-5-10/h2-3,6-8,10H,4-5H2,1H3,(H,18,20) CH$LINK: CAS 129618-40-2 CH$LINK: INCHIKEY NQDJXKOVJZTUJA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106955.txt b/BAFG/MSBNK-BAFG-CSL2311106955.txt index 6b44a43510e..2e62e6f1ee2 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106955.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106955.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1ccnc2N(C3CC3)c4ncccc4C(=O)Nc12 CH$IUPAC: InChI=1S/C15H14N4O/c1-9-6-8-17-14-12(9)18-15(20)11-3-2-7-16-13(11)19(14)10-4-5-10/h2-3,6-8,10H,4-5H2,1H3,(H,18,20) CH$LINK: CAS 129618-40-2 CH$LINK: INCHIKEY NQDJXKOVJZTUJA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106956.txt b/BAFG/MSBNK-BAFG-CSL2311106956.txt index 79614aa416e..604c97986d3 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106956.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106956.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1ccnc2N(C3CC3)c4ncccc4C(=O)Nc12 CH$IUPAC: InChI=1S/C15H14N4O/c1-9-6-8-17-14-12(9)18-15(20)11-3-2-7-16-13(11)19(14)10-4-5-10/h2-3,6-8,10H,4-5H2,1H3,(H,18,20) CH$LINK: CAS 129618-40-2 CH$LINK: INCHIKEY NQDJXKOVJZTUJA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106957.txt b/BAFG/MSBNK-BAFG-CSL2311106957.txt index d2bd0701a9d..3eb006d03ac 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106957.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106957.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1ccnc2N(C3CC3)c4ncccc4C(=O)Nc12 CH$IUPAC: InChI=1S/C15H14N4O/c1-9-6-8-17-14-12(9)18-15(20)11-3-2-7-16-13(11)19(14)10-4-5-10/h2-3,6-8,10H,4-5H2,1H3,(H,18,20) CH$LINK: CAS 129618-40-2 CH$LINK: INCHIKEY NQDJXKOVJZTUJA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106958.txt b/BAFG/MSBNK-BAFG-CSL2311106958.txt index a5b5d4476ef..e72f248665c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106958.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106958.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1ccnc2N(C3CC3)c4ncccc4C(=O)Nc12 CH$IUPAC: InChI=1S/C15H14N4O/c1-9-6-8-17-14-12(9)18-15(20)11-3-2-7-16-13(11)19(14)10-4-5-10/h2-3,6-8,10H,4-5H2,1H3,(H,18,20) CH$LINK: CAS 129618-40-2 CH$LINK: INCHIKEY NQDJXKOVJZTUJA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106959.txt b/BAFG/MSBNK-BAFG-CSL2311106959.txt index 24adc87dc48..534551684a4 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106959.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106959.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1ccnc2N(C3CC3)c4ncccc4C(=O)Nc12 CH$IUPAC: InChI=1S/C15H14N4O/c1-9-6-8-17-14-12(9)18-15(20)11-3-2-7-16-13(11)19(14)10-4-5-10/h2-3,6-8,10H,4-5H2,1H3,(H,18,20) CH$LINK: CAS 129618-40-2 CH$LINK: INCHIKEY NQDJXKOVJZTUJA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106960.txt b/BAFG/MSBNK-BAFG-CSL2311106960.txt index 65173ca86ea..989d3a6a1ab 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106960.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106960.txt @@ -15,6 +15,7 @@ CH$SMILES: CON(C)C(=O)Nc1ccc(Cl)c(Cl)c1 CH$IUPAC: InChI=1S/C9H10Cl2N2O2/c1-13(15-2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14) CH$LINK: CAS 330-55-2 CH$LINK: INCHIKEY XKJMBINCVNINCA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106961.txt b/BAFG/MSBNK-BAFG-CSL2311106961.txt index 16204d4f275..fd9017f95bc 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106961.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106961.txt @@ -15,6 +15,7 @@ CH$SMILES: CON(C)C(=O)Nc1ccc(Cl)c(Cl)c1 CH$IUPAC: InChI=1S/C9H10Cl2N2O2/c1-13(15-2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14) CH$LINK: CAS 330-55-2 CH$LINK: INCHIKEY XKJMBINCVNINCA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106962.txt b/BAFG/MSBNK-BAFG-CSL2311106962.txt index 8dc46a6c1bb..ec8584ec6b6 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106962.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106962.txt @@ -15,6 +15,7 @@ CH$SMILES: CON(C)C(=O)Nc1ccc(Cl)c(Cl)c1 CH$IUPAC: InChI=1S/C9H10Cl2N2O2/c1-13(15-2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14) CH$LINK: CAS 330-55-2 CH$LINK: INCHIKEY XKJMBINCVNINCA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106963.txt b/BAFG/MSBNK-BAFG-CSL2311106963.txt index cd1481fef1c..735670b3d4e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106963.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106963.txt @@ -15,6 +15,7 @@ CH$SMILES: CON(C)C(=O)Nc1ccc(Cl)c(Cl)c1 CH$IUPAC: InChI=1S/C9H10Cl2N2O2/c1-13(15-2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14) CH$LINK: CAS 330-55-2 CH$LINK: INCHIKEY XKJMBINCVNINCA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106964.txt b/BAFG/MSBNK-BAFG-CSL2311106964.txt index 9d966ca8a11..f4cf998fa56 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106964.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106964.txt @@ -15,6 +15,7 @@ CH$SMILES: CON(C)C(=O)Nc1ccc(Cl)c(Cl)c1 CH$IUPAC: InChI=1S/C9H10Cl2N2O2/c1-13(15-2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14) CH$LINK: CAS 330-55-2 CH$LINK: INCHIKEY XKJMBINCVNINCA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106965.txt b/BAFG/MSBNK-BAFG-CSL2311106965.txt index e5dfc998ce7..2ce8b9da879 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106965.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106965.txt @@ -15,6 +15,7 @@ CH$SMILES: CON(C)C(=O)Nc1ccc(Cl)c(Cl)c1 CH$IUPAC: InChI=1S/C9H10Cl2N2O2/c1-13(15-2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14) CH$LINK: CAS 330-55-2 CH$LINK: INCHIKEY XKJMBINCVNINCA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106966.txt b/BAFG/MSBNK-BAFG-CSL2311106966.txt index 09427f6bb7b..60fc34035a6 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106966.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106966.txt @@ -15,6 +15,7 @@ CH$SMILES: CON(C)C(=O)Nc1ccc(Cl)c(Cl)c1 CH$IUPAC: InChI=1S/C9H10Cl2N2O2/c1-13(15-2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14) CH$LINK: CAS 330-55-2 CH$LINK: INCHIKEY XKJMBINCVNINCA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106967.txt b/BAFG/MSBNK-BAFG-CSL2311106967.txt index 2222006ec7c..8e60906360c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106967.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106967.txt @@ -15,6 +15,7 @@ CH$SMILES: CON(C)C(=O)Nc1ccc(Cl)c(Cl)c1 CH$IUPAC: InChI=1S/C9H10Cl2N2O2/c1-13(15-2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14) CH$LINK: CAS 330-55-2 CH$LINK: INCHIKEY XKJMBINCVNINCA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106968.txt b/BAFG/MSBNK-BAFG-CSL2311106968.txt index 8fc343b4262..564188611a3 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106968.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106968.txt @@ -15,6 +15,7 @@ CH$SMILES: CON(C)C(=O)Nc1ccc(Cl)c(Cl)c1 CH$IUPAC: InChI=1S/C9H10Cl2N2O2/c1-13(15-2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14) CH$LINK: CAS 330-55-2 CH$LINK: INCHIKEY XKJMBINCVNINCA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106969.txt b/BAFG/MSBNK-BAFG-CSL2311106969.txt index bdb4493e87e..51df3517762 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106969.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106969.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(cc1)C2CC(=O)c3c(O)cc(O)cc3O2 CH$IUPAC: InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2 CH$LINK: CAS 67604-48-2 CH$LINK: INCHIKEY FTVWIRXFELQLPI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000337; Organic compounds; Phenylpropanoids and polyketides; Flavonoids; Flavans AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106970.txt b/BAFG/MSBNK-BAFG-CSL2311106970.txt index a387a41984f..9dfc1d000ff 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106970.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106970.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(cc1)C2CC(=O)c3c(O)cc(O)cc3O2 CH$IUPAC: InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2 CH$LINK: CAS 67604-48-2 CH$LINK: INCHIKEY FTVWIRXFELQLPI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000337; Organic compounds; Phenylpropanoids and polyketides; Flavonoids; Flavans AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106971.txt b/BAFG/MSBNK-BAFG-CSL2311106971.txt index 104c30aa974..545e6f663c6 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106971.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106971.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(cc1)C2CC(=O)c3c(O)cc(O)cc3O2 CH$IUPAC: InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2 CH$LINK: CAS 67604-48-2 CH$LINK: INCHIKEY FTVWIRXFELQLPI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000337; Organic compounds; Phenylpropanoids and polyketides; Flavonoids; Flavans AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106972.txt b/BAFG/MSBNK-BAFG-CSL2311106972.txt index 4dc9a5f9f4a..e24c21bde29 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106972.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106972.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(cc1)C2CC(=O)c3c(O)cc(O)cc3O2 CH$IUPAC: InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2 CH$LINK: CAS 67604-48-2 CH$LINK: INCHIKEY FTVWIRXFELQLPI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000337; Organic compounds; Phenylpropanoids and polyketides; Flavonoids; Flavans AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106973.txt b/BAFG/MSBNK-BAFG-CSL2311106973.txt index 2571d947970..6236ce371b7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106973.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106973.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(cc1)C2CC(=O)c3c(O)cc(O)cc3O2 CH$IUPAC: InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2 CH$LINK: CAS 67604-48-2 CH$LINK: INCHIKEY FTVWIRXFELQLPI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000337; Organic compounds; Phenylpropanoids and polyketides; Flavonoids; Flavans AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106974.txt b/BAFG/MSBNK-BAFG-CSL2311106974.txt index aa11d62aec5..e1aa6c75286 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106974.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106974.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(cc1)C2CC(=O)c3c(O)cc(O)cc3O2 CH$IUPAC: InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2 CH$LINK: CAS 67604-48-2 CH$LINK: INCHIKEY FTVWIRXFELQLPI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000337; Organic compounds; Phenylpropanoids and polyketides; Flavonoids; Flavans AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106975.txt b/BAFG/MSBNK-BAFG-CSL2311106975.txt index 80ce0ac09cf..d3c511946bb 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106975.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106975.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(cc1)C2CC(=O)c3c(O)cc(O)cc3O2 CH$IUPAC: InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2 CH$LINK: CAS 67604-48-2 CH$LINK: INCHIKEY FTVWIRXFELQLPI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000337; Organic compounds; Phenylpropanoids and polyketides; Flavonoids; Flavans AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106976.txt b/BAFG/MSBNK-BAFG-CSL2311106976.txt index 0fb18a10667..6b29129b67c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106976.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106976.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(cc1)C2CC(=O)c3c(O)cc(O)cc3O2 CH$IUPAC: InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2 CH$LINK: CAS 67604-48-2 CH$LINK: INCHIKEY FTVWIRXFELQLPI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000337; Organic compounds; Phenylpropanoids and polyketides; Flavonoids; Flavans AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106977.txt b/BAFG/MSBNK-BAFG-CSL2311106977.txt index a44ef47f179..79a849fd6fd 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106977.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106977.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(cc1)C2CC(=O)c3c(O)cc(O)cc3O2 CH$IUPAC: InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2 CH$LINK: CAS 67604-48-2 CH$LINK: INCHIKEY FTVWIRXFELQLPI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000337; Organic compounds; Phenylpropanoids and polyketides; Flavonoids; Flavans AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106978.txt b/BAFG/MSBNK-BAFG-CSL2311106978.txt index fdc6fdd833c..491a1293254 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106978.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106978.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(cc1)C2CC(=O)c3c(O)cc(O)cc3O2 CH$IUPAC: InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2 CH$LINK: CAS 67604-48-2 CH$LINK: INCHIKEY FTVWIRXFELQLPI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000337; Organic compounds; Phenylpropanoids and polyketides; Flavonoids; Flavans AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106979.txt b/BAFG/MSBNK-BAFG-CSL2311106979.txt index 82c97b4e114..b621e26fdf6 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106979.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106979.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(cc1)C2CC(=O)c3c(O)cc(O)cc3O2 CH$IUPAC: InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2 CH$LINK: CAS 67604-48-2 CH$LINK: INCHIKEY FTVWIRXFELQLPI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000337; Organic compounds; Phenylpropanoids and polyketides; Flavonoids; Flavans AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106980.txt b/BAFG/MSBNK-BAFG-CSL2311106980.txt index 7f83785facd..09504583386 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106980.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106980.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(cc1)C2CC(=O)c3c(O)cc(O)cc3O2 CH$IUPAC: InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2 CH$LINK: CAS 67604-48-2 CH$LINK: INCHIKEY FTVWIRXFELQLPI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000337; Organic compounds; Phenylpropanoids and polyketides; Flavonoids; Flavans AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106981.txt b/BAFG/MSBNK-BAFG-CSL2311106981.txt index eb1867085cd..9f5473da96a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106981.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106981.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(cc1)C2CC(=O)c3c(O)cc(O)cc3O2 CH$IUPAC: InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2 CH$LINK: CAS 67604-48-2 CH$LINK: INCHIKEY FTVWIRXFELQLPI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000337; Organic compounds; Phenylpropanoids and polyketides; Flavonoids; Flavans AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106982.txt b/BAFG/MSBNK-BAFG-CSL2311106982.txt index 0114bc2a2c2..d10aa7ada91 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106982.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106982.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=CC=C1C(=O)NCCC(=O)O)Cl CH$IUPAC: InChI=1S/C10H10ClNO3/c11-8-3-1-7(2-4-8)10(15)12-6-5-9(13)14/h1-4H,5-6H2,(H,12,15)(H,13,14) CH$LINK: CAS 440341-75-3 CH$LINK: INCHIKEY ZCGLNFAUVVHTQO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106983.txt b/BAFG/MSBNK-BAFG-CSL2311106983.txt index c89e9311e96..78edc6a435b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106983.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106983.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=CC=C1C(=O)NCCC(=O)O)Cl CH$IUPAC: InChI=1S/C10H10ClNO3/c11-8-3-1-7(2-4-8)10(15)12-6-5-9(13)14/h1-4H,5-6H2,(H,12,15)(H,13,14) CH$LINK: CAS 440341-75-3 CH$LINK: INCHIKEY ZCGLNFAUVVHTQO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106984.txt b/BAFG/MSBNK-BAFG-CSL2311106984.txt index 12ac19a04ba..47c76a2bf96 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106984.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106984.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=CC=C1C(=O)NCCC(=O)O)Cl CH$IUPAC: InChI=1S/C10H10ClNO3/c11-8-3-1-7(2-4-8)10(15)12-6-5-9(13)14/h1-4H,5-6H2,(H,12,15)(H,13,14) CH$LINK: CAS 440341-75-3 CH$LINK: INCHIKEY ZCGLNFAUVVHTQO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106985.txt b/BAFG/MSBNK-BAFG-CSL2311106985.txt index 1579fb3a89d..6a068649b51 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106985.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106985.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=CC=C1C(=O)NCCC(=O)O)Cl CH$IUPAC: InChI=1S/C10H10ClNO3/c11-8-3-1-7(2-4-8)10(15)12-6-5-9(13)14/h1-4H,5-6H2,(H,12,15)(H,13,14) CH$LINK: CAS 440341-75-3 CH$LINK: INCHIKEY ZCGLNFAUVVHTQO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106986.txt b/BAFG/MSBNK-BAFG-CSL2311106986.txt index 481add8d706..e500d2aea7a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106986.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106986.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=CC=C1C(=O)NCCC(=O)O)Cl CH$IUPAC: InChI=1S/C10H10ClNO3/c11-8-3-1-7(2-4-8)10(15)12-6-5-9(13)14/h1-4H,5-6H2,(H,12,15)(H,13,14) CH$LINK: CAS 440341-75-3 CH$LINK: INCHIKEY ZCGLNFAUVVHTQO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106987.txt b/BAFG/MSBNK-BAFG-CSL2311106987.txt index 7d976828430..22e1bcd3d0e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106987.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106987.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=CC=C1C(=O)NCCC(=O)O)Cl CH$IUPAC: InChI=1S/C10H10ClNO3/c11-8-3-1-7(2-4-8)10(15)12-6-5-9(13)14/h1-4H,5-6H2,(H,12,15)(H,13,14) CH$LINK: CAS 440341-75-3 CH$LINK: INCHIKEY ZCGLNFAUVVHTQO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106988.txt b/BAFG/MSBNK-BAFG-CSL2311106988.txt index 3bff670a58d..e8997f4e78c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106988.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106988.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=CC=C1C(=O)NCCC(=O)O)Cl CH$IUPAC: InChI=1S/C10H10ClNO3/c11-8-3-1-7(2-4-8)10(15)12-6-5-9(13)14/h1-4H,5-6H2,(H,12,15)(H,13,14) CH$LINK: CAS 440341-75-3 CH$LINK: INCHIKEY ZCGLNFAUVVHTQO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106989.txt b/BAFG/MSBNK-BAFG-CSL2311106989.txt index d50c5ea8550..af37622d55a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106989.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106989.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=CC=C1C(=O)NCCC(=O)O)Cl CH$IUPAC: InChI=1S/C10H10ClNO3/c11-8-3-1-7(2-4-8)10(15)12-6-5-9(13)14/h1-4H,5-6H2,(H,12,15)(H,13,14) CH$LINK: CAS 440341-75-3 CH$LINK: INCHIKEY ZCGLNFAUVVHTQO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106990.txt b/BAFG/MSBNK-BAFG-CSL2311106990.txt index 26c2c6a7a7c..bd7603fd8d8 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106990.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106990.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=CC=C1C(=O)NCCC(=O)O)Cl CH$IUPAC: InChI=1S/C10H10ClNO3/c11-8-3-1-7(2-4-8)10(15)12-6-5-9(13)14/h1-4H,5-6H2,(H,12,15)(H,13,14) CH$LINK: CAS 440341-75-3 CH$LINK: INCHIKEY ZCGLNFAUVVHTQO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106991.txt b/BAFG/MSBNK-BAFG-CSL2311106991.txt index eb0c217bcad..a33d96222b5 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106991.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106991.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=CC=C1C(=O)NCCC(=O)O)Cl CH$IUPAC: InChI=1S/C10H10ClNO3/c11-8-3-1-7(2-4-8)10(15)12-6-5-9(13)14/h1-4H,5-6H2,(H,12,15)(H,13,14) CH$LINK: CAS 440341-75-3 CH$LINK: INCHIKEY ZCGLNFAUVVHTQO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106992.txt b/BAFG/MSBNK-BAFG-CSL2311106992.txt index 837ac930630..48abc67137d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106992.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106992.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=CC=C1C(=O)NCCC(=O)O)Cl CH$IUPAC: InChI=1S/C10H10ClNO3/c11-8-3-1-7(2-4-8)10(15)12-6-5-9(13)14/h1-4H,5-6H2,(H,12,15)(H,13,14) CH$LINK: CAS 440341-75-3 CH$LINK: INCHIKEY ZCGLNFAUVVHTQO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106993.txt b/BAFG/MSBNK-BAFG-CSL2311106993.txt index 548fe767893..a28c1b3316c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106993.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106993.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=CC=C1C(=O)NCCC(=O)O)Cl CH$IUPAC: InChI=1S/C10H10ClNO3/c11-8-3-1-7(2-4-8)10(15)12-6-5-9(13)14/h1-4H,5-6H2,(H,12,15)(H,13,14) CH$LINK: CAS 440341-75-3 CH$LINK: INCHIKEY ZCGLNFAUVVHTQO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106994.txt b/BAFG/MSBNK-BAFG-CSL2311106994.txt index 1de0fbc792f..44960f084d2 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106994.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106994.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=CC=C1C(=O)NCCC(=O)O)Cl CH$IUPAC: InChI=1S/C10H10ClNO3/c11-8-3-1-7(2-4-8)10(15)12-6-5-9(13)14/h1-4H,5-6H2,(H,12,15)(H,13,14) CH$LINK: CAS 440341-75-3 CH$LINK: INCHIKEY ZCGLNFAUVVHTQO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106995.txt b/BAFG/MSBNK-BAFG-CSL2311106995.txt index ce72a89f721..ec8d3f26d3d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106995.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106995.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=CC=C1C(=O)NCCC(=O)O)Cl CH$IUPAC: InChI=1S/C10H10ClNO3/c11-8-3-1-7(2-4-8)10(15)12-6-5-9(13)14/h1-4H,5-6H2,(H,12,15)(H,13,14) CH$LINK: CAS 440341-75-3 CH$LINK: INCHIKEY ZCGLNFAUVVHTQO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106996.txt b/BAFG/MSBNK-BAFG-CSL2311106996.txt index 8e0c92cc32d..762f8b1ba15 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106996.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106996.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=CC=C1C(=O)NCCC(=O)O)Cl CH$IUPAC: InChI=1S/C10H10ClNO3/c11-8-3-1-7(2-4-8)10(15)12-6-5-9(13)14/h1-4H,5-6H2,(H,12,15)(H,13,14) CH$LINK: CAS 440341-75-3 CH$LINK: INCHIKEY ZCGLNFAUVVHTQO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106997.txt b/BAFG/MSBNK-BAFG-CSL2311106997.txt index 4978a7ab259..ebe6754e876 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106997.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106997.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=CC=C1C(=O)NCCC(=O)O)Cl CH$IUPAC: InChI=1S/C10H10ClNO3/c11-8-3-1-7(2-4-8)10(15)12-6-5-9(13)14/h1-4H,5-6H2,(H,12,15)(H,13,14) CH$LINK: CAS 440341-75-3 CH$LINK: INCHIKEY ZCGLNFAUVVHTQO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106998.txt b/BAFG/MSBNK-BAFG-CSL2311106998.txt index 3bba4092abf..b10f6c6658a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106998.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106998.txt @@ -15,6 +15,7 @@ CH$SMILES: COCC(=O)Nc1cc(Sc2ccccc2)ccc1NC(NC(=O)OC)=NC(=O)OC CH$IUPAC: InChI=1S/C20H22N4O6S/c1-28-12-17(25)21-16-11-14(31-13-7-5-4-6-8-13)9-10-15(16)22-18(23-19(26)29-2)24-20(27)30-3/h4-11H,12H2,1-3H3,(H,21,25)(H2,22,23,24,26,27) CH$LINK: CAS 58306-30-2 CH$LINK: INCHIKEY HMCCXLBXIJMERM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004631; Organic compounds; Organosulfur compounds; Thioethers; Aryl thioethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311106999.txt b/BAFG/MSBNK-BAFG-CSL2311106999.txt index 2558cfe2bb3..1dfdeb9aa79 100644 --- a/BAFG/MSBNK-BAFG-CSL2311106999.txt +++ b/BAFG/MSBNK-BAFG-CSL2311106999.txt @@ -15,6 +15,7 @@ CH$SMILES: COCC(=O)Nc1cc(Sc2ccccc2)ccc1NC(NC(=O)OC)=NC(=O)OC CH$IUPAC: InChI=1S/C20H22N4O6S/c1-28-12-17(25)21-16-11-14(31-13-7-5-4-6-8-13)9-10-15(16)22-18(23-19(26)29-2)24-20(27)30-3/h4-11H,12H2,1-3H3,(H,21,25)(H2,22,23,24,26,27) CH$LINK: CAS 58306-30-2 CH$LINK: INCHIKEY HMCCXLBXIJMERM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004631; Organic compounds; Organosulfur compounds; Thioethers; Aryl thioethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107000.txt b/BAFG/MSBNK-BAFG-CSL2311107000.txt index 6c43b808694..c3e7c652e3d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107000.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107000.txt @@ -15,6 +15,7 @@ CH$SMILES: COCC(=O)Nc1cc(Sc2ccccc2)ccc1NC(NC(=O)OC)=NC(=O)OC CH$IUPAC: InChI=1S/C20H22N4O6S/c1-28-12-17(25)21-16-11-14(31-13-7-5-4-6-8-13)9-10-15(16)22-18(23-19(26)29-2)24-20(27)30-3/h4-11H,12H2,1-3H3,(H,21,25)(H2,22,23,24,26,27) CH$LINK: CAS 58306-30-2 CH$LINK: INCHIKEY HMCCXLBXIJMERM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004631; Organic compounds; Organosulfur compounds; Thioethers; Aryl thioethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107001.txt b/BAFG/MSBNK-BAFG-CSL2311107001.txt index fb8519e1908..a4dcd20e493 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107001.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107001.txt @@ -15,6 +15,7 @@ CH$SMILES: COCC(=O)Nc1cc(Sc2ccccc2)ccc1NC(NC(=O)OC)=NC(=O)OC CH$IUPAC: InChI=1S/C20H22N4O6S/c1-28-12-17(25)21-16-11-14(31-13-7-5-4-6-8-13)9-10-15(16)22-18(23-19(26)29-2)24-20(27)30-3/h4-11H,12H2,1-3H3,(H,21,25)(H2,22,23,24,26,27) CH$LINK: CAS 58306-30-2 CH$LINK: INCHIKEY HMCCXLBXIJMERM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004631; Organic compounds; Organosulfur compounds; Thioethers; Aryl thioethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107002.txt b/BAFG/MSBNK-BAFG-CSL2311107002.txt index 4641c4d7954..6937eefdf3b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107002.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107002.txt @@ -15,6 +15,7 @@ CH$SMILES: COCC(=O)Nc1cc(Sc2ccccc2)ccc1NC(NC(=O)OC)=NC(=O)OC CH$IUPAC: InChI=1S/C20H22N4O6S/c1-28-12-17(25)21-16-11-14(31-13-7-5-4-6-8-13)9-10-15(16)22-18(23-19(26)29-2)24-20(27)30-3/h4-11H,12H2,1-3H3,(H,21,25)(H2,22,23,24,26,27) CH$LINK: CAS 58306-30-2 CH$LINK: INCHIKEY HMCCXLBXIJMERM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004631; Organic compounds; Organosulfur compounds; Thioethers; Aryl thioethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107003.txt b/BAFG/MSBNK-BAFG-CSL2311107003.txt index 696460909cf..a6504943aa0 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107003.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107003.txt @@ -15,6 +15,7 @@ CH$SMILES: COCC(=O)Nc1cc(Sc2ccccc2)ccc1NC(NC(=O)OC)=NC(=O)OC CH$IUPAC: InChI=1S/C20H22N4O6S/c1-28-12-17(25)21-16-11-14(31-13-7-5-4-6-8-13)9-10-15(16)22-18(23-19(26)29-2)24-20(27)30-3/h4-11H,12H2,1-3H3,(H,21,25)(H2,22,23,24,26,27) CH$LINK: CAS 58306-30-2 CH$LINK: INCHIKEY HMCCXLBXIJMERM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004631; Organic compounds; Organosulfur compounds; Thioethers; Aryl thioethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107004.txt b/BAFG/MSBNK-BAFG-CSL2311107004.txt index c57f3b6b9b8..72818b9aff2 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107004.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107004.txt @@ -15,6 +15,7 @@ CH$SMILES: COCC(=O)Nc1cc(Sc2ccccc2)ccc1NC(NC(=O)OC)=NC(=O)OC CH$IUPAC: InChI=1S/C20H22N4O6S/c1-28-12-17(25)21-16-11-14(31-13-7-5-4-6-8-13)9-10-15(16)22-18(23-19(26)29-2)24-20(27)30-3/h4-11H,12H2,1-3H3,(H,21,25)(H2,22,23,24,26,27) CH$LINK: CAS 58306-30-2 CH$LINK: INCHIKEY HMCCXLBXIJMERM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004631; Organic compounds; Organosulfur compounds; Thioethers; Aryl thioethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107005.txt b/BAFG/MSBNK-BAFG-CSL2311107005.txt index b1c18fa0d2e..fbc28e12d1e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107005.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107005.txt @@ -15,6 +15,7 @@ CH$SMILES: COCC(=O)Nc1cc(Sc2ccccc2)ccc1NC(NC(=O)OC)=NC(=O)OC CH$IUPAC: InChI=1S/C20H22N4O6S/c1-28-12-17(25)21-16-11-14(31-13-7-5-4-6-8-13)9-10-15(16)22-18(23-19(26)29-2)24-20(27)30-3/h4-11H,12H2,1-3H3,(H,21,25)(H2,22,23,24,26,27) CH$LINK: CAS 58306-30-2 CH$LINK: INCHIKEY HMCCXLBXIJMERM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004631; Organic compounds; Organosulfur compounds; Thioethers; Aryl thioethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107006.txt b/BAFG/MSBNK-BAFG-CSL2311107006.txt index 8734f79990d..8041db18a44 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107006.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107006.txt @@ -15,6 +15,7 @@ CH$SMILES: COCC(=O)Nc1cc(Sc2ccccc2)ccc1NC(NC(=O)OC)=NC(=O)OC CH$IUPAC: InChI=1S/C20H22N4O6S/c1-28-12-17(25)21-16-11-14(31-13-7-5-4-6-8-13)9-10-15(16)22-18(23-19(26)29-2)24-20(27)30-3/h4-11H,12H2,1-3H3,(H,21,25)(H2,22,23,24,26,27) CH$LINK: CAS 58306-30-2 CH$LINK: INCHIKEY HMCCXLBXIJMERM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004631; Organic compounds; Organosulfur compounds; Thioethers; Aryl thioethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107007.txt b/BAFG/MSBNK-BAFG-CSL2311107007.txt index 0938152d6bf..a3ffadb747f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107007.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107007.txt @@ -15,6 +15,7 @@ CH$SMILES: COCC(=O)Nc1cc(Sc2ccccc2)ccc1NC(NC(=O)OC)=NC(=O)OC CH$IUPAC: InChI=1S/C20H22N4O6S/c1-28-12-17(25)21-16-11-14(31-13-7-5-4-6-8-13)9-10-15(16)22-18(23-19(26)29-2)24-20(27)30-3/h4-11H,12H2,1-3H3,(H,21,25)(H2,22,23,24,26,27) CH$LINK: CAS 58306-30-2 CH$LINK: INCHIKEY HMCCXLBXIJMERM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004631; Organic compounds; Organosulfur compounds; Thioethers; Aryl thioethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107008.txt b/BAFG/MSBNK-BAFG-CSL2311107008.txt index 582c3c82649..9201cfb551a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107008.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107008.txt @@ -15,6 +15,7 @@ CH$SMILES: COCC(=O)Nc1cc(Sc2ccccc2)ccc1NC(NC(=O)OC)=NC(=O)OC CH$IUPAC: InChI=1S/C20H22N4O6S/c1-28-12-17(25)21-16-11-14(31-13-7-5-4-6-8-13)9-10-15(16)22-18(23-19(26)29-2)24-20(27)30-3/h4-11H,12H2,1-3H3,(H,21,25)(H2,22,23,24,26,27) CH$LINK: CAS 58306-30-2 CH$LINK: INCHIKEY HMCCXLBXIJMERM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004631; Organic compounds; Organosulfur compounds; Thioethers; Aryl thioethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107009.txt b/BAFG/MSBNK-BAFG-CSL2311107009.txt index a69c74588b2..2804a1c61fa 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107009.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107009.txt @@ -15,6 +15,7 @@ CH$SMILES: COCC(=O)Nc1cc(Sc2ccccc2)ccc1NC(NC(=O)OC)=NC(=O)OC CH$IUPAC: InChI=1S/C20H22N4O6S/c1-28-12-17(25)21-16-11-14(31-13-7-5-4-6-8-13)9-10-15(16)22-18(23-19(26)29-2)24-20(27)30-3/h4-11H,12H2,1-3H3,(H,21,25)(H2,22,23,24,26,27) CH$LINK: CAS 58306-30-2 CH$LINK: INCHIKEY HMCCXLBXIJMERM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004631; Organic compounds; Organosulfur compounds; Thioethers; Aryl thioethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107010.txt b/BAFG/MSBNK-BAFG-CSL2311107010.txt index d3e690b9ca4..9528f065f0d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107010.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107010.txt @@ -15,6 +15,7 @@ CH$SMILES: COCC(=O)Nc1cc(Sc2ccccc2)ccc1NC(NC(=O)OC)=NC(=O)OC CH$IUPAC: InChI=1S/C20H22N4O6S/c1-28-12-17(25)21-16-11-14(31-13-7-5-4-6-8-13)9-10-15(16)22-18(23-19(26)29-2)24-20(27)30-3/h4-11H,12H2,1-3H3,(H,21,25)(H2,22,23,24,26,27) CH$LINK: CAS 58306-30-2 CH$LINK: INCHIKEY HMCCXLBXIJMERM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004631; Organic compounds; Organosulfur compounds; Thioethers; Aryl thioethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107011.txt b/BAFG/MSBNK-BAFG-CSL2311107011.txt index 90e3af14065..96605e578e0 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107011.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107011.txt @@ -15,6 +15,7 @@ CH$SMILES: COCC(=O)Nc1cc(Sc2ccccc2)ccc1NC(NC(=O)OC)=NC(=O)OC CH$IUPAC: InChI=1S/C20H22N4O6S/c1-28-12-17(25)21-16-11-14(31-13-7-5-4-6-8-13)9-10-15(16)22-18(23-19(26)29-2)24-20(27)30-3/h4-11H,12H2,1-3H3,(H,21,25)(H2,22,23,24,26,27) CH$LINK: CAS 58306-30-2 CH$LINK: INCHIKEY HMCCXLBXIJMERM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004631; Organic compounds; Organosulfur compounds; Thioethers; Aryl thioethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107012.txt b/BAFG/MSBNK-BAFG-CSL2311107012.txt index db62fb6a289..03211cf892d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107012.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107012.txt @@ -15,6 +15,7 @@ CH$SMILES: COCC(=O)Nc1cc(Sc2ccccc2)ccc1NC(NC(=O)OC)=NC(=O)OC CH$IUPAC: InChI=1S/C20H22N4O6S/c1-28-12-17(25)21-16-11-14(31-13-7-5-4-6-8-13)9-10-15(16)22-18(23-19(26)29-2)24-20(27)30-3/h4-11H,12H2,1-3H3,(H,21,25)(H2,22,23,24,26,27) CH$LINK: CAS 58306-30-2 CH$LINK: INCHIKEY HMCCXLBXIJMERM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004631; Organic compounds; Organosulfur compounds; Thioethers; Aryl thioethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107013.txt b/BAFG/MSBNK-BAFG-CSL2311107013.txt index bc9d01a1149..380aba8412a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107013.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107013.txt @@ -15,6 +15,7 @@ CH$SMILES: COCC(=O)Nc1cc(Sc2ccccc2)ccc1NC(NC(=O)OC)=NC(=O)OC CH$IUPAC: InChI=1S/C20H22N4O6S/c1-28-12-17(25)21-16-11-14(31-13-7-5-4-6-8-13)9-10-15(16)22-18(23-19(26)29-2)24-20(27)30-3/h4-11H,12H2,1-3H3,(H,21,25)(H2,22,23,24,26,27) CH$LINK: CAS 58306-30-2 CH$LINK: INCHIKEY HMCCXLBXIJMERM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004631; Organic compounds; Organosulfur compounds; Thioethers; Aryl thioethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107014.txt b/BAFG/MSBNK-BAFG-CSL2311107014.txt index b94cc077a24..cf40c7a7b04 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107014.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107014.txt @@ -15,6 +15,7 @@ CH$SMILES: OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c3ccc(Cl)cc3 CH$IUPAC: InChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2 CH$LINK: CAS 52-86-8 CH$LINK: INCHIKEY LNEPOXFFQSENCJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107015.txt b/BAFG/MSBNK-BAFG-CSL2311107015.txt index d830ac665fa..92367026274 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107015.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107015.txt @@ -15,6 +15,7 @@ CH$SMILES: OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c3ccc(Cl)cc3 CH$IUPAC: InChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2 CH$LINK: CAS 52-86-8 CH$LINK: INCHIKEY LNEPOXFFQSENCJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107016.txt b/BAFG/MSBNK-BAFG-CSL2311107016.txt index f31ced90818..58ebc1315d9 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107016.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107016.txt @@ -15,6 +15,7 @@ CH$SMILES: OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c3ccc(Cl)cc3 CH$IUPAC: InChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2 CH$LINK: CAS 52-86-8 CH$LINK: INCHIKEY LNEPOXFFQSENCJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107017.txt b/BAFG/MSBNK-BAFG-CSL2311107017.txt index 50fe996188f..024e5ecae18 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107017.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107017.txt @@ -15,6 +15,7 @@ CH$SMILES: OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c3ccc(Cl)cc3 CH$IUPAC: InChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2 CH$LINK: CAS 52-86-8 CH$LINK: INCHIKEY LNEPOXFFQSENCJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107018.txt b/BAFG/MSBNK-BAFG-CSL2311107018.txt index 770b36b2a13..30588897dce 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107018.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107018.txt @@ -15,6 +15,7 @@ CH$SMILES: OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c3ccc(Cl)cc3 CH$IUPAC: InChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2 CH$LINK: CAS 52-86-8 CH$LINK: INCHIKEY LNEPOXFFQSENCJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107019.txt b/BAFG/MSBNK-BAFG-CSL2311107019.txt index bec63ded7cf..c9b7c22667e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107019.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107019.txt @@ -15,6 +15,7 @@ CH$SMILES: OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c3ccc(Cl)cc3 CH$IUPAC: InChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2 CH$LINK: CAS 52-86-8 CH$LINK: INCHIKEY LNEPOXFFQSENCJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107020.txt b/BAFG/MSBNK-BAFG-CSL2311107020.txt index 5c68597d24c..2b6fe0ae3b3 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107020.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107020.txt @@ -15,6 +15,7 @@ CH$SMILES: OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c3ccc(Cl)cc3 CH$IUPAC: InChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2 CH$LINK: CAS 52-86-8 CH$LINK: INCHIKEY LNEPOXFFQSENCJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107021.txt b/BAFG/MSBNK-BAFG-CSL2311107021.txt index 49293155f6a..fdb4a011bc9 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107021.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107021.txt @@ -15,6 +15,7 @@ CH$SMILES: OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c3ccc(Cl)cc3 CH$IUPAC: InChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2 CH$LINK: CAS 52-86-8 CH$LINK: INCHIKEY LNEPOXFFQSENCJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107022.txt b/BAFG/MSBNK-BAFG-CSL2311107022.txt index ab562fd7970..b0118541950 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107022.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107022.txt @@ -15,6 +15,7 @@ CH$SMILES: OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c3ccc(Cl)cc3 CH$IUPAC: InChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2 CH$LINK: CAS 52-86-8 CH$LINK: INCHIKEY LNEPOXFFQSENCJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107023.txt b/BAFG/MSBNK-BAFG-CSL2311107023.txt index 648296c3a97..7b3bdfbfb1c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107023.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107023.txt @@ -15,6 +15,7 @@ CH$SMILES: OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c3ccc(Cl)cc3 CH$IUPAC: InChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2 CH$LINK: CAS 52-86-8 CH$LINK: INCHIKEY LNEPOXFFQSENCJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107024.txt b/BAFG/MSBNK-BAFG-CSL2311107024.txt index 385b4f846e8..2b9dbc314df 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107024.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107024.txt @@ -15,6 +15,7 @@ CH$SMILES: OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c3ccc(Cl)cc3 CH$IUPAC: InChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2 CH$LINK: CAS 52-86-8 CH$LINK: INCHIKEY LNEPOXFFQSENCJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107025.txt b/BAFG/MSBNK-BAFG-CSL2311107025.txt index 8d68339640c..f71d56e8a43 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107025.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107025.txt @@ -15,6 +15,7 @@ CH$SMILES: OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c3ccc(Cl)cc3 CH$IUPAC: InChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2 CH$LINK: CAS 52-86-8 CH$LINK: INCHIKEY LNEPOXFFQSENCJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107026.txt b/BAFG/MSBNK-BAFG-CSL2311107026.txt index 669d0b44a8e..3ff69c1e012 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107026.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107026.txt @@ -15,6 +15,7 @@ CH$SMILES: OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c3ccc(Cl)cc3 CH$IUPAC: InChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2 CH$LINK: CAS 52-86-8 CH$LINK: INCHIKEY LNEPOXFFQSENCJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107027.txt b/BAFG/MSBNK-BAFG-CSL2311107027.txt index 4d0b4e51578..6083ebd96b1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107027.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107027.txt @@ -15,6 +15,7 @@ CH$SMILES: OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c3ccc(Cl)cc3 CH$IUPAC: InChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2 CH$LINK: CAS 52-86-8 CH$LINK: INCHIKEY LNEPOXFFQSENCJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107028.txt b/BAFG/MSBNK-BAFG-CSL2311107028.txt index 6d2ebaae06f..459fbaad87e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107028.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107028.txt @@ -15,6 +15,7 @@ CH$SMILES: OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c3ccc(Cl)cc3 CH$IUPAC: InChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2 CH$LINK: CAS 52-86-8 CH$LINK: INCHIKEY LNEPOXFFQSENCJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107029.txt b/BAFG/MSBNK-BAFG-CSL2311107029.txt index 130b3f97548..98b361a6e1a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107029.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107029.txt @@ -15,6 +15,7 @@ CH$SMILES: OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c3ccc(Cl)cc3 CH$IUPAC: InChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2 CH$LINK: CAS 52-86-8 CH$LINK: INCHIKEY LNEPOXFFQSENCJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107030.txt b/BAFG/MSBNK-BAFG-CSL2311107030.txt index 5ce61a5ed1f..0fc0c80f698 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107030.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107030.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cnc(c(c1O)C)CSc2[nH]c3ccc(cc3n2)OC CH$IUPAC: InChI=1S/C16H17N3O2S/c1-9-7-17-14(10(2)15(9)20)8-22-16-18-12-5-4-11(21-3)6-13(12)19-16/h4-7H,8H2,1-3H3,(H,17,20)(H,18,19) CH$LINK: CAS 103876-98-8 CH$LINK: INCHIKEY LVUFHVGKGMRSQW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107031.txt b/BAFG/MSBNK-BAFG-CSL2311107031.txt index adbd46d7121..20c3dbbcdbf 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107031.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107031.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cnc(c(c1O)C)CSc2[nH]c3ccc(cc3n2)OC CH$IUPAC: InChI=1S/C16H17N3O2S/c1-9-7-17-14(10(2)15(9)20)8-22-16-18-12-5-4-11(21-3)6-13(12)19-16/h4-7H,8H2,1-3H3,(H,17,20)(H,18,19) CH$LINK: CAS 103876-98-8 CH$LINK: INCHIKEY LVUFHVGKGMRSQW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107032.txt b/BAFG/MSBNK-BAFG-CSL2311107032.txt index b6bc274a0ca..63b9b87b6fa 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107032.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107032.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cnc(c(c1O)C)CSc2[nH]c3ccc(cc3n2)OC CH$IUPAC: InChI=1S/C16H17N3O2S/c1-9-7-17-14(10(2)15(9)20)8-22-16-18-12-5-4-11(21-3)6-13(12)19-16/h4-7H,8H2,1-3H3,(H,17,20)(H,18,19) CH$LINK: CAS 103876-98-8 CH$LINK: INCHIKEY LVUFHVGKGMRSQW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107033.txt b/BAFG/MSBNK-BAFG-CSL2311107033.txt index 34ebe35cae5..5b429d5f7d9 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107033.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107033.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cnc(c(c1O)C)CSc2[nH]c3ccc(cc3n2)OC CH$IUPAC: InChI=1S/C16H17N3O2S/c1-9-7-17-14(10(2)15(9)20)8-22-16-18-12-5-4-11(21-3)6-13(12)19-16/h4-7H,8H2,1-3H3,(H,17,20)(H,18,19) CH$LINK: CAS 103876-98-8 CH$LINK: INCHIKEY LVUFHVGKGMRSQW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107034.txt b/BAFG/MSBNK-BAFG-CSL2311107034.txt index ff882bcfc03..6b2e3ac8007 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107034.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107034.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cnc(c(c1O)C)CSc2[nH]c3ccc(cc3n2)OC CH$IUPAC: InChI=1S/C16H17N3O2S/c1-9-7-17-14(10(2)15(9)20)8-22-16-18-12-5-4-11(21-3)6-13(12)19-16/h4-7H,8H2,1-3H3,(H,17,20)(H,18,19) CH$LINK: CAS 103876-98-8 CH$LINK: INCHIKEY LVUFHVGKGMRSQW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107035.txt b/BAFG/MSBNK-BAFG-CSL2311107035.txt index 3e57971686c..c396dd630bd 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107035.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107035.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cnc(c(c1O)C)CSc2[nH]c3ccc(cc3n2)OC CH$IUPAC: InChI=1S/C16H17N3O2S/c1-9-7-17-14(10(2)15(9)20)8-22-16-18-12-5-4-11(21-3)6-13(12)19-16/h4-7H,8H2,1-3H3,(H,17,20)(H,18,19) CH$LINK: CAS 103876-98-8 CH$LINK: INCHIKEY LVUFHVGKGMRSQW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107036.txt b/BAFG/MSBNK-BAFG-CSL2311107036.txt index a933d81c820..dc9958b61c9 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107036.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107036.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cnc(c(c1O)C)CSc2[nH]c3ccc(cc3n2)OC CH$IUPAC: InChI=1S/C16H17N3O2S/c1-9-7-17-14(10(2)15(9)20)8-22-16-18-12-5-4-11(21-3)6-13(12)19-16/h4-7H,8H2,1-3H3,(H,17,20)(H,18,19) CH$LINK: CAS 103876-98-8 CH$LINK: INCHIKEY LVUFHVGKGMRSQW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107037.txt b/BAFG/MSBNK-BAFG-CSL2311107037.txt index ad5b8778c24..f2fcb73330e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107037.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107037.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cnc(c(c1O)C)CSc2[nH]c3ccc(cc3n2)OC CH$IUPAC: InChI=1S/C16H17N3O2S/c1-9-7-17-14(10(2)15(9)20)8-22-16-18-12-5-4-11(21-3)6-13(12)19-16/h4-7H,8H2,1-3H3,(H,17,20)(H,18,19) CH$LINK: CAS 103876-98-8 CH$LINK: INCHIKEY LVUFHVGKGMRSQW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107038.txt b/BAFG/MSBNK-BAFG-CSL2311107038.txt index 9f689e6820b..b8ae951fbab 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107038.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107038.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cnc(c(c1O)C)CSc2[nH]c3ccc(cc3n2)OC CH$IUPAC: InChI=1S/C16H17N3O2S/c1-9-7-17-14(10(2)15(9)20)8-22-16-18-12-5-4-11(21-3)6-13(12)19-16/h4-7H,8H2,1-3H3,(H,17,20)(H,18,19) CH$LINK: CAS 103876-98-8 CH$LINK: INCHIKEY LVUFHVGKGMRSQW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107039.txt b/BAFG/MSBNK-BAFG-CSL2311107039.txt index 5993e713cb5..bb9acccb425 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107039.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107039.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cnc(c(c1O)C)CSc2[nH]c3ccc(cc3n2)OC CH$IUPAC: InChI=1S/C16H17N3O2S/c1-9-7-17-14(10(2)15(9)20)8-22-16-18-12-5-4-11(21-3)6-13(12)19-16/h4-7H,8H2,1-3H3,(H,17,20)(H,18,19) CH$LINK: CAS 103876-98-8 CH$LINK: INCHIKEY LVUFHVGKGMRSQW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107040.txt b/BAFG/MSBNK-BAFG-CSL2311107040.txt index 0af9abdd95a..a1a3ae0323e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107040.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107040.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cnc(c(c1O)C)CSc2[nH]c3ccc(cc3n2)OC CH$IUPAC: InChI=1S/C16H17N3O2S/c1-9-7-17-14(10(2)15(9)20)8-22-16-18-12-5-4-11(21-3)6-13(12)19-16/h4-7H,8H2,1-3H3,(H,17,20)(H,18,19) CH$LINK: CAS 103876-98-8 CH$LINK: INCHIKEY LVUFHVGKGMRSQW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107041.txt b/BAFG/MSBNK-BAFG-CSL2311107041.txt index eb9f66a9145..add0d89a078 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107041.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107041.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cnc(c(c1O)C)CSc2[nH]c3ccc(cc3n2)OC CH$IUPAC: InChI=1S/C16H17N3O2S/c1-9-7-17-14(10(2)15(9)20)8-22-16-18-12-5-4-11(21-3)6-13(12)19-16/h4-7H,8H2,1-3H3,(H,17,20)(H,18,19) CH$LINK: CAS 103876-98-8 CH$LINK: INCHIKEY LVUFHVGKGMRSQW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107042.txt b/BAFG/MSBNK-BAFG-CSL2311107042.txt index 96e14e7569b..24f1db0006c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107042.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107042.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cnc(c(c1O)C)CSc2[nH]c3ccc(cc3n2)OC CH$IUPAC: InChI=1S/C16H17N3O2S/c1-9-7-17-14(10(2)15(9)20)8-22-16-18-12-5-4-11(21-3)6-13(12)19-16/h4-7H,8H2,1-3H3,(H,17,20)(H,18,19) CH$LINK: CAS 103876-98-8 CH$LINK: INCHIKEY LVUFHVGKGMRSQW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107043.txt b/BAFG/MSBNK-BAFG-CSL2311107043.txt index 882ea371bee..e95a33b8f36 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107043.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107043.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cnc(c(c1O)C)CSc2[nH]c3ccc(cc3n2)OC CH$IUPAC: InChI=1S/C16H17N3O2S/c1-9-7-17-14(10(2)15(9)20)8-22-16-18-12-5-4-11(21-3)6-13(12)19-16/h4-7H,8H2,1-3H3,(H,17,20)(H,18,19) CH$LINK: CAS 103876-98-8 CH$LINK: INCHIKEY LVUFHVGKGMRSQW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107044.txt b/BAFG/MSBNK-BAFG-CSL2311107044.txt index 91c6d3d0594..4753f30e618 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107044.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107044.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cnc(c(c1O)C)CSc2[nH]c3ccc(cc3n2)OC CH$IUPAC: InChI=1S/C16H17N3O2S/c1-9-7-17-14(10(2)15(9)20)8-22-16-18-12-5-4-11(21-3)6-13(12)19-16/h4-7H,8H2,1-3H3,(H,17,20)(H,18,19) CH$LINK: CAS 103876-98-8 CH$LINK: INCHIKEY LVUFHVGKGMRSQW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107045.txt b/BAFG/MSBNK-BAFG-CSL2311107045.txt index c2fae06bd38..73523dc61c2 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107045.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107045.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1cnc(c(c1O)C)CSc2[nH]c3ccc(cc3n2)OC CH$IUPAC: InChI=1S/C16H17N3O2S/c1-9-7-17-14(10(2)15(9)20)8-22-16-18-12-5-4-11(21-3)6-13(12)19-16/h4-7H,8H2,1-3H3,(H,17,20)(H,18,19) CH$LINK: CAS 103876-98-8 CH$LINK: INCHIKEY LVUFHVGKGMRSQW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107046.txt b/BAFG/MSBNK-BAFG-CSL2311107046.txt index 22ef61b7ad0..91c632f7f63 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107046.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107046.txt @@ -15,6 +15,7 @@ CH$SMILES: CC12CCC3C(C1CC(C2O)O)CCC4=C3C=CC(=C4)OCC5=CC=CC=C5 CH$IUPAC: InChI=1S/C25H30O3/c1-25-12-11-20-19-10-8-18(28-15-16-5-3-2-4-6-16)13-17(19)7-9-21(20)22(25)14-23(26)24(25)27/h2-6,8,10,13,20-24,26-27H,7,9,11-12,14-15H2,1H3 CH$LINK: CAS 18650-87-8 CH$LINK: INCHIKEY GDUPBUZZJUIEDX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001466; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Estrane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107047.txt b/BAFG/MSBNK-BAFG-CSL2311107047.txt index 5c9a1ffd357..e5b3317f40d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107047.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107047.txt @@ -15,6 +15,7 @@ CH$SMILES: CC12CCC3C(C1CC(C2O)O)CCC4=C3C=CC(=C4)OCC5=CC=CC=C5 CH$IUPAC: InChI=1S/C25H30O3/c1-25-12-11-20-19-10-8-18(28-15-16-5-3-2-4-6-16)13-17(19)7-9-21(20)22(25)14-23(26)24(25)27/h2-6,8,10,13,20-24,26-27H,7,9,11-12,14-15H2,1H3 CH$LINK: CAS 18650-87-8 CH$LINK: INCHIKEY GDUPBUZZJUIEDX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001466; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Estrane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107048.txt b/BAFG/MSBNK-BAFG-CSL2311107048.txt index efdc6f3f3a7..a46f47a51c4 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107048.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107048.txt @@ -15,6 +15,7 @@ CH$SMILES: CC12CCC3C(C1CC(C2O)O)CCC4=C3C=CC(=C4)OCC5=CC=CC=C5 CH$IUPAC: InChI=1S/C25H30O3/c1-25-12-11-20-19-10-8-18(28-15-16-5-3-2-4-6-16)13-17(19)7-9-21(20)22(25)14-23(26)24(25)27/h2-6,8,10,13,20-24,26-27H,7,9,11-12,14-15H2,1H3 CH$LINK: CAS 18650-87-8 CH$LINK: INCHIKEY GDUPBUZZJUIEDX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001466; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Estrane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107049.txt b/BAFG/MSBNK-BAFG-CSL2311107049.txt index fbe489f6703..bb5c034f06e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107049.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107049.txt @@ -15,6 +15,7 @@ CH$SMILES: CC12CCC3C(C1CC(C2O)O)CCC4=C3C=CC(=C4)OCC5=CC=CC=C5 CH$IUPAC: InChI=1S/C25H30O3/c1-25-12-11-20-19-10-8-18(28-15-16-5-3-2-4-6-16)13-17(19)7-9-21(20)22(25)14-23(26)24(25)27/h2-6,8,10,13,20-24,26-27H,7,9,11-12,14-15H2,1H3 CH$LINK: CAS 18650-87-8 CH$LINK: INCHIKEY GDUPBUZZJUIEDX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001466; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Estrane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107050.txt b/BAFG/MSBNK-BAFG-CSL2311107050.txt index 13c410def6a..8df1f8cdffc 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107050.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107050.txt @@ -15,6 +15,7 @@ CH$SMILES: CC12CCC3C(C1CC(C2O)O)CCC4=C3C=CC(=C4)OCC5=CC=CC=C5 CH$IUPAC: InChI=1S/C25H30O3/c1-25-12-11-20-19-10-8-18(28-15-16-5-3-2-4-6-16)13-17(19)7-9-21(20)22(25)14-23(26)24(25)27/h2-6,8,10,13,20-24,26-27H,7,9,11-12,14-15H2,1H3 CH$LINK: CAS 18650-87-8 CH$LINK: INCHIKEY GDUPBUZZJUIEDX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001466; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Estrane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107051.txt b/BAFG/MSBNK-BAFG-CSL2311107051.txt index e7d9e28c5d9..35125c5efc1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107051.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107051.txt @@ -15,6 +15,7 @@ CH$SMILES: CC12CCC3C(C1CC(C2O)O)CCC4=C3C=CC(=C4)OCC5=CC=CC=C5 CH$IUPAC: InChI=1S/C25H30O3/c1-25-12-11-20-19-10-8-18(28-15-16-5-3-2-4-6-16)13-17(19)7-9-21(20)22(25)14-23(26)24(25)27/h2-6,8,10,13,20-24,26-27H,7,9,11-12,14-15H2,1H3 CH$LINK: CAS 18650-87-8 CH$LINK: INCHIKEY GDUPBUZZJUIEDX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001466; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Estrane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107052.txt b/BAFG/MSBNK-BAFG-CSL2311107052.txt index c8cf34fc443..8321d1b3bc4 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107052.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107052.txt @@ -15,6 +15,7 @@ CH$SMILES: CC12CCC3C(C1CC(C2O)O)CCC4=C3C=CC(=C4)OCC5=CC=CC=C5 CH$IUPAC: InChI=1S/C25H30O3/c1-25-12-11-20-19-10-8-18(28-15-16-5-3-2-4-6-16)13-17(19)7-9-21(20)22(25)14-23(26)24(25)27/h2-6,8,10,13,20-24,26-27H,7,9,11-12,14-15H2,1H3 CH$LINK: CAS 18650-87-8 CH$LINK: INCHIKEY GDUPBUZZJUIEDX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001466; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Estrane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107053.txt b/BAFG/MSBNK-BAFG-CSL2311107053.txt index a6aca85a759..c886f32fbcf 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107053.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107053.txt @@ -15,6 +15,7 @@ CH$SMILES: CC12CCC3C(C1CC(C2O)O)CCC4=C3C=CC(=C4)OCC5=CC=CC=C5 CH$IUPAC: InChI=1S/C25H30O3/c1-25-12-11-20-19-10-8-18(28-15-16-5-3-2-4-6-16)13-17(19)7-9-21(20)22(25)14-23(26)24(25)27/h2-6,8,10,13,20-24,26-27H,7,9,11-12,14-15H2,1H3 CH$LINK: CAS 18650-87-8 CH$LINK: INCHIKEY GDUPBUZZJUIEDX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001466; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Estrane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107054.txt b/BAFG/MSBNK-BAFG-CSL2311107054.txt index 21ce968ef80..4898fad330b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107054.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107054.txt @@ -15,6 +15,7 @@ CH$SMILES: CC12CCC3C(C1CC(C2O)O)CCC4=C3C=CC(=C4)OCC5=CC=CC=C5 CH$IUPAC: InChI=1S/C25H30O3/c1-25-12-11-20-19-10-8-18(28-15-16-5-3-2-4-6-16)13-17(19)7-9-21(20)22(25)14-23(26)24(25)27/h2-6,8,10,13,20-24,26-27H,7,9,11-12,14-15H2,1H3 CH$LINK: CAS 18650-87-8 CH$LINK: INCHIKEY GDUPBUZZJUIEDX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001466; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Estrane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107055.txt b/BAFG/MSBNK-BAFG-CSL2311107055.txt index 9690c29ef46..58e77679df2 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107055.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107055.txt @@ -15,6 +15,7 @@ CH$SMILES: CC12CCC3C(C1CC(C2O)O)CCC4=C3C=CC(=C4)OCC5=CC=CC=C5 CH$IUPAC: InChI=1S/C25H30O3/c1-25-12-11-20-19-10-8-18(28-15-16-5-3-2-4-6-16)13-17(19)7-9-21(20)22(25)14-23(26)24(25)27/h2-6,8,10,13,20-24,26-27H,7,9,11-12,14-15H2,1H3 CH$LINK: CAS 18650-87-8 CH$LINK: INCHIKEY GDUPBUZZJUIEDX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001466; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Estrane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107056.txt b/BAFG/MSBNK-BAFG-CSL2311107056.txt index 3d98acb60dd..37b347ac62b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107056.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107056.txt @@ -15,6 +15,7 @@ CH$SMILES: CC12CCC3C(C1CC(C2O)O)CCC4=C3C=CC(=C4)OCC5=CC=CC=C5 CH$IUPAC: InChI=1S/C25H30O3/c1-25-12-11-20-19-10-8-18(28-15-16-5-3-2-4-6-16)13-17(19)7-9-21(20)22(25)14-23(26)24(25)27/h2-6,8,10,13,20-24,26-27H,7,9,11-12,14-15H2,1H3 CH$LINK: CAS 18650-87-8 CH$LINK: INCHIKEY GDUPBUZZJUIEDX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001466; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Estrane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107057.txt b/BAFG/MSBNK-BAFG-CSL2311107057.txt index 5cef5012e84..ede1c5faf1c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107057.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107057.txt @@ -15,6 +15,7 @@ CH$SMILES: CC12CCC3C(C1CC(C2O)O)CCC4=C3C=CC(=C4)OCC5=CC=CC=C5 CH$IUPAC: InChI=1S/C25H30O3/c1-25-12-11-20-19-10-8-18(28-15-16-5-3-2-4-6-16)13-17(19)7-9-21(20)22(25)14-23(26)24(25)27/h2-6,8,10,13,20-24,26-27H,7,9,11-12,14-15H2,1H3 CH$LINK: CAS 18650-87-8 CH$LINK: INCHIKEY GDUPBUZZJUIEDX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001466; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Estrane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107058.txt b/BAFG/MSBNK-BAFG-CSL2311107058.txt index a0f942fe450..2fbc9f140bf 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107058.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107058.txt @@ -15,6 +15,7 @@ CH$SMILES: CC12CCC3C(C1CC(C2O)O)CCC4=C3C=CC(=C4)OCC5=CC=CC=C5 CH$IUPAC: InChI=1S/C25H30O3/c1-25-12-11-20-19-10-8-18(28-15-16-5-3-2-4-6-16)13-17(19)7-9-21(20)22(25)14-23(26)24(25)27/h2-6,8,10,13,20-24,26-27H,7,9,11-12,14-15H2,1H3 CH$LINK: CAS 18650-87-8 CH$LINK: INCHIKEY GDUPBUZZJUIEDX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001466; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Estrane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107059.txt b/BAFG/MSBNK-BAFG-CSL2311107059.txt index cf966f344c4..63b3df5829f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107059.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107059.txt @@ -15,6 +15,7 @@ CH$SMILES: CC12CCC3C(C1CC(C2O)O)CCC4=C3C=CC(=C4)OCC5=CC=CC=C5 CH$IUPAC: InChI=1S/C25H30O3/c1-25-12-11-20-19-10-8-18(28-15-16-5-3-2-4-6-16)13-17(19)7-9-21(20)22(25)14-23(26)24(25)27/h2-6,8,10,13,20-24,26-27H,7,9,11-12,14-15H2,1H3 CH$LINK: CAS 18650-87-8 CH$LINK: INCHIKEY GDUPBUZZJUIEDX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001466; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Estrane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107060.txt b/BAFG/MSBNK-BAFG-CSL2311107060.txt index fc57d781107..48fce77da02 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107060.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107060.txt @@ -15,6 +15,7 @@ CH$SMILES: CC12CCC3C(C1CC(C2O)O)CCC4=C3C=CC(=C4)OCC5=CC=CC=C5 CH$IUPAC: InChI=1S/C25H30O3/c1-25-12-11-20-19-10-8-18(28-15-16-5-3-2-4-6-16)13-17(19)7-9-21(20)22(25)14-23(26)24(25)27/h2-6,8,10,13,20-24,26-27H,7,9,11-12,14-15H2,1H3 CH$LINK: CAS 18650-87-8 CH$LINK: INCHIKEY GDUPBUZZJUIEDX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001466; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Estrane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107061.txt b/BAFG/MSBNK-BAFG-CSL2311107061.txt index 64e4b9fc247..f286208be83 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107061.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107061.txt @@ -15,6 +15,7 @@ CH$SMILES: CC12CCC3C(C1CC(C2O)O)CCC4=C3C=CC(=C4)OCC5=CC=CC=C5 CH$IUPAC: InChI=1S/C25H30O3/c1-25-12-11-20-19-10-8-18(28-15-16-5-3-2-4-6-16)13-17(19)7-9-21(20)22(25)14-23(26)24(25)27/h2-6,8,10,13,20-24,26-27H,7,9,11-12,14-15H2,1H3 CH$LINK: CAS 18650-87-8 CH$LINK: INCHIKEY GDUPBUZZJUIEDX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001466; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Estrane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107062.txt b/BAFG/MSBNK-BAFG-CSL2311107062.txt index 5b114f2f5f6..d152b6bf148 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107062.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107062.txt @@ -15,6 +15,7 @@ CH$SMILES: CNCC(c1ccc(cc1)OC)C2(CCCCC2)O CH$IUPAC: InChI=1S/C16H25NO2/c1-17-12-15(16(18)10-4-3-5-11-16)13-6-8-14(19-2)9-7-13/h6-9,15,17-18H,3-5,10-12H2,1-2H3 CH$LINK: CAS 149289-30-5 CH$LINK: INCHIKEY MKAFOJAJJMUXLW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000138; Organic compounds; Benzenoids; Phenol ethers; Anisoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107063.txt b/BAFG/MSBNK-BAFG-CSL2311107063.txt index d401b26673c..04ba1a7e27e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107063.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107063.txt @@ -15,6 +15,7 @@ CH$SMILES: CNCC(c1ccc(cc1)OC)C2(CCCCC2)O CH$IUPAC: InChI=1S/C16H25NO2/c1-17-12-15(16(18)10-4-3-5-11-16)13-6-8-14(19-2)9-7-13/h6-9,15,17-18H,3-5,10-12H2,1-2H3 CH$LINK: CAS 149289-30-5 CH$LINK: INCHIKEY MKAFOJAJJMUXLW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000138; Organic compounds; Benzenoids; Phenol ethers; Anisoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107064.txt b/BAFG/MSBNK-BAFG-CSL2311107064.txt index d757e75a4f8..b7a6ae78927 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107064.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107064.txt @@ -15,6 +15,7 @@ CH$SMILES: CNCC(c1ccc(cc1)OC)C2(CCCCC2)O CH$IUPAC: InChI=1S/C16H25NO2/c1-17-12-15(16(18)10-4-3-5-11-16)13-6-8-14(19-2)9-7-13/h6-9,15,17-18H,3-5,10-12H2,1-2H3 CH$LINK: CAS 149289-30-5 CH$LINK: INCHIKEY MKAFOJAJJMUXLW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000138; Organic compounds; Benzenoids; Phenol ethers; Anisoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107065.txt b/BAFG/MSBNK-BAFG-CSL2311107065.txt index cc40d5218b8..164521a312a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107065.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107065.txt @@ -15,6 +15,7 @@ CH$SMILES: CNCC(c1ccc(cc1)OC)C2(CCCCC2)O CH$IUPAC: InChI=1S/C16H25NO2/c1-17-12-15(16(18)10-4-3-5-11-16)13-6-8-14(19-2)9-7-13/h6-9,15,17-18H,3-5,10-12H2,1-2H3 CH$LINK: CAS 149289-30-5 CH$LINK: INCHIKEY MKAFOJAJJMUXLW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000138; Organic compounds; Benzenoids; Phenol ethers; Anisoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107066.txt b/BAFG/MSBNK-BAFG-CSL2311107066.txt index 522690c8ab9..1bf34ec0534 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107066.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107066.txt @@ -15,6 +15,7 @@ CH$SMILES: CNCC(c1ccc(cc1)OC)C2(CCCCC2)O CH$IUPAC: InChI=1S/C16H25NO2/c1-17-12-15(16(18)10-4-3-5-11-16)13-6-8-14(19-2)9-7-13/h6-9,15,17-18H,3-5,10-12H2,1-2H3 CH$LINK: CAS 149289-30-5 CH$LINK: INCHIKEY MKAFOJAJJMUXLW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000138; Organic compounds; Benzenoids; Phenol ethers; Anisoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107067.txt b/BAFG/MSBNK-BAFG-CSL2311107067.txt index 2fc05bb2168..dcd1a40b304 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107067.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107067.txt @@ -15,6 +15,7 @@ CH$SMILES: CNCC(c1ccc(cc1)OC)C2(CCCCC2)O CH$IUPAC: InChI=1S/C16H25NO2/c1-17-12-15(16(18)10-4-3-5-11-16)13-6-8-14(19-2)9-7-13/h6-9,15,17-18H,3-5,10-12H2,1-2H3 CH$LINK: CAS 149289-30-5 CH$LINK: INCHIKEY MKAFOJAJJMUXLW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000138; Organic compounds; Benzenoids; Phenol ethers; Anisoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107068.txt b/BAFG/MSBNK-BAFG-CSL2311107068.txt index cdb629c5bcf..c6454cefd38 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107068.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107068.txt @@ -15,6 +15,7 @@ CH$SMILES: CNCC(c1ccc(cc1)OC)C2(CCCCC2)O CH$IUPAC: InChI=1S/C16H25NO2/c1-17-12-15(16(18)10-4-3-5-11-16)13-6-8-14(19-2)9-7-13/h6-9,15,17-18H,3-5,10-12H2,1-2H3 CH$LINK: CAS 149289-30-5 CH$LINK: INCHIKEY MKAFOJAJJMUXLW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000138; Organic compounds; Benzenoids; Phenol ethers; Anisoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107069.txt b/BAFG/MSBNK-BAFG-CSL2311107069.txt index e87f7ca23c7..0ae32df96d0 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107069.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107069.txt @@ -15,6 +15,7 @@ CH$SMILES: CNCC(c1ccc(cc1)OC)C2(CCCCC2)O CH$IUPAC: InChI=1S/C16H25NO2/c1-17-12-15(16(18)10-4-3-5-11-16)13-6-8-14(19-2)9-7-13/h6-9,15,17-18H,3-5,10-12H2,1-2H3 CH$LINK: CAS 149289-30-5 CH$LINK: INCHIKEY MKAFOJAJJMUXLW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000138; Organic compounds; Benzenoids; Phenol ethers; Anisoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107070.txt b/BAFG/MSBNK-BAFG-CSL2311107070.txt index d158d827407..739441b65c0 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107070.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107070.txt @@ -15,6 +15,7 @@ CH$SMILES: CNCC(c1ccc(cc1)OC)C2(CCCCC2)O CH$IUPAC: InChI=1S/C16H25NO2/c1-17-12-15(16(18)10-4-3-5-11-16)13-6-8-14(19-2)9-7-13/h6-9,15,17-18H,3-5,10-12H2,1-2H3 CH$LINK: CAS 149289-30-5 CH$LINK: INCHIKEY MKAFOJAJJMUXLW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000138; Organic compounds; Benzenoids; Phenol ethers; Anisoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107071.txt b/BAFG/MSBNK-BAFG-CSL2311107071.txt index 3575173f33d..ea23d91158e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107071.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107071.txt @@ -15,6 +15,7 @@ CH$SMILES: CNCC(c1ccc(cc1)OC)C2(CCCCC2)O CH$IUPAC: InChI=1S/C16H25NO2/c1-17-12-15(16(18)10-4-3-5-11-16)13-6-8-14(19-2)9-7-13/h6-9,15,17-18H,3-5,10-12H2,1-2H3 CH$LINK: CAS 149289-30-5 CH$LINK: INCHIKEY MKAFOJAJJMUXLW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000138; Organic compounds; Benzenoids; Phenol ethers; Anisoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107072.txt b/BAFG/MSBNK-BAFG-CSL2311107072.txt index 748678d1e79..0d414a460c4 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107072.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107072.txt @@ -15,6 +15,7 @@ CH$SMILES: CNCC(c1ccc(cc1)OC)C2(CCCCC2)O CH$IUPAC: InChI=1S/C16H25NO2/c1-17-12-15(16(18)10-4-3-5-11-16)13-6-8-14(19-2)9-7-13/h6-9,15,17-18H,3-5,10-12H2,1-2H3 CH$LINK: CAS 149289-30-5 CH$LINK: INCHIKEY MKAFOJAJJMUXLW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000138; Organic compounds; Benzenoids; Phenol ethers; Anisoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107073.txt b/BAFG/MSBNK-BAFG-CSL2311107073.txt index e5b50b6a892..2609a12b5b3 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107073.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107073.txt @@ -15,6 +15,7 @@ CH$SMILES: CNCC(c1ccc(cc1)OC)C2(CCCCC2)O CH$IUPAC: InChI=1S/C16H25NO2/c1-17-12-15(16(18)10-4-3-5-11-16)13-6-8-14(19-2)9-7-13/h6-9,15,17-18H,3-5,10-12H2,1-2H3 CH$LINK: CAS 149289-30-5 CH$LINK: INCHIKEY MKAFOJAJJMUXLW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000138; Organic compounds; Benzenoids; Phenol ethers; Anisoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107074.txt b/BAFG/MSBNK-BAFG-CSL2311107074.txt index fa976cc3863..e938fb6f7e6 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107074.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107074.txt @@ -15,6 +15,7 @@ CH$SMILES: CNCC(c1ccc(cc1)OC)C2(CCCCC2)O CH$IUPAC: InChI=1S/C16H25NO2/c1-17-12-15(16(18)10-4-3-5-11-16)13-6-8-14(19-2)9-7-13/h6-9,15,17-18H,3-5,10-12H2,1-2H3 CH$LINK: CAS 149289-30-5 CH$LINK: INCHIKEY MKAFOJAJJMUXLW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000138; Organic compounds; Benzenoids; Phenol ethers; Anisoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107075.txt b/BAFG/MSBNK-BAFG-CSL2311107075.txt index eb72cc57152..6c7497aba65 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107075.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107075.txt @@ -15,6 +15,7 @@ CH$SMILES: CNCC(c1ccc(cc1)OC)C2(CCCCC2)O CH$IUPAC: InChI=1S/C16H25NO2/c1-17-12-15(16(18)10-4-3-5-11-16)13-6-8-14(19-2)9-7-13/h6-9,15,17-18H,3-5,10-12H2,1-2H3 CH$LINK: CAS 149289-30-5 CH$LINK: INCHIKEY MKAFOJAJJMUXLW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000138; Organic compounds; Benzenoids; Phenol ethers; Anisoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107076.txt b/BAFG/MSBNK-BAFG-CSL2311107076.txt index a6fa4ece65f..64baf1d3ae0 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107076.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107076.txt @@ -15,6 +15,7 @@ CH$SMILES: CNCC(c1ccc(cc1)OC)C2(CCCCC2)O CH$IUPAC: InChI=1S/C16H25NO2/c1-17-12-15(16(18)10-4-3-5-11-16)13-6-8-14(19-2)9-7-13/h6-9,15,17-18H,3-5,10-12H2,1-2H3 CH$LINK: CAS 149289-30-5 CH$LINK: INCHIKEY MKAFOJAJJMUXLW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000138; Organic compounds; Benzenoids; Phenol ethers; Anisoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107077.txt b/BAFG/MSBNK-BAFG-CSL2311107077.txt index e4642bd3f7f..4862a486240 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107077.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107077.txt @@ -15,6 +15,7 @@ CH$SMILES: CNCC(c1ccc(cc1)OC)C2(CCCCC2)O CH$IUPAC: InChI=1S/C16H25NO2/c1-17-12-15(16(18)10-4-3-5-11-16)13-6-8-14(19-2)9-7-13/h6-9,15,17-18H,3-5,10-12H2,1-2H3 CH$LINK: CAS 149289-30-5 CH$LINK: INCHIKEY MKAFOJAJJMUXLW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000138; Organic compounds; Benzenoids; Phenol ethers; Anisoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107078.txt b/BAFG/MSBNK-BAFG-CSL2311107078.txt index 728e04a87b6..9d3fdd096d2 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107078.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107078.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNCC(=O)Nc1c(cccc1C)C CH$IUPAC: InChI=1S/C12H18N2O/c1-4-13-8-11(15)14-12-9(2)6-5-7-10(12)3/h5-7,13H,4,8H2,1-3H3,(H,14,15) CH$LINK: CAS 7728-40-7 CH$LINK: INCHIKEY WRMRXPASUROZGT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107079.txt b/BAFG/MSBNK-BAFG-CSL2311107079.txt index 05376ba9e5d..65d2dd52b94 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107079.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107079.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNCC(=O)Nc1c(cccc1C)C CH$IUPAC: InChI=1S/C12H18N2O/c1-4-13-8-11(15)14-12-9(2)6-5-7-10(12)3/h5-7,13H,4,8H2,1-3H3,(H,14,15) CH$LINK: CAS 7728-40-7 CH$LINK: INCHIKEY WRMRXPASUROZGT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107080.txt b/BAFG/MSBNK-BAFG-CSL2311107080.txt index a480916e0f1..271e4109c5b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107080.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107080.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNCC(=O)Nc1c(cccc1C)C CH$IUPAC: InChI=1S/C12H18N2O/c1-4-13-8-11(15)14-12-9(2)6-5-7-10(12)3/h5-7,13H,4,8H2,1-3H3,(H,14,15) CH$LINK: CAS 7728-40-7 CH$LINK: INCHIKEY WRMRXPASUROZGT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107081.txt b/BAFG/MSBNK-BAFG-CSL2311107081.txt index 11e4a5a2a62..f0085ae0ea5 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107081.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107081.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNCC(=O)Nc1c(cccc1C)C CH$IUPAC: InChI=1S/C12H18N2O/c1-4-13-8-11(15)14-12-9(2)6-5-7-10(12)3/h5-7,13H,4,8H2,1-3H3,(H,14,15) CH$LINK: CAS 7728-40-7 CH$LINK: INCHIKEY WRMRXPASUROZGT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107082.txt b/BAFG/MSBNK-BAFG-CSL2311107082.txt index 155f402cf97..b15dc2891f8 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107082.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107082.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNCC(=O)Nc1c(cccc1C)C CH$IUPAC: InChI=1S/C12H18N2O/c1-4-13-8-11(15)14-12-9(2)6-5-7-10(12)3/h5-7,13H,4,8H2,1-3H3,(H,14,15) CH$LINK: CAS 7728-40-7 CH$LINK: INCHIKEY WRMRXPASUROZGT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107083.txt b/BAFG/MSBNK-BAFG-CSL2311107083.txt index d8c02e7ce34..d82fc0f72bb 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107083.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107083.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNCC(=O)Nc1c(cccc1C)C CH$IUPAC: InChI=1S/C12H18N2O/c1-4-13-8-11(15)14-12-9(2)6-5-7-10(12)3/h5-7,13H,4,8H2,1-3H3,(H,14,15) CH$LINK: CAS 7728-40-7 CH$LINK: INCHIKEY WRMRXPASUROZGT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107084.txt b/BAFG/MSBNK-BAFG-CSL2311107084.txt index abb45be7889..ebbb891cbaa 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107084.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107084.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNCC(=O)Nc1c(cccc1C)C CH$IUPAC: InChI=1S/C12H18N2O/c1-4-13-8-11(15)14-12-9(2)6-5-7-10(12)3/h5-7,13H,4,8H2,1-3H3,(H,14,15) CH$LINK: CAS 7728-40-7 CH$LINK: INCHIKEY WRMRXPASUROZGT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107085.txt b/BAFG/MSBNK-BAFG-CSL2311107085.txt index e3b1db8dd6d..3f42efe0745 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107085.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107085.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNCC(=O)Nc1c(cccc1C)C CH$IUPAC: InChI=1S/C12H18N2O/c1-4-13-8-11(15)14-12-9(2)6-5-7-10(12)3/h5-7,13H,4,8H2,1-3H3,(H,14,15) CH$LINK: CAS 7728-40-7 CH$LINK: INCHIKEY WRMRXPASUROZGT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107086.txt b/BAFG/MSBNK-BAFG-CSL2311107086.txt index d8a5a75a0b3..8f229be769b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107086.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107086.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNCC(=O)Nc1c(cccc1C)C CH$IUPAC: InChI=1S/C12H18N2O/c1-4-13-8-11(15)14-12-9(2)6-5-7-10(12)3/h5-7,13H,4,8H2,1-3H3,(H,14,15) CH$LINK: CAS 7728-40-7 CH$LINK: INCHIKEY WRMRXPASUROZGT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107087.txt b/BAFG/MSBNK-BAFG-CSL2311107087.txt index ed1f3e9876f..df875cedf25 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107087.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107087.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNCC(=O)Nc1c(cccc1C)C CH$IUPAC: InChI=1S/C12H18N2O/c1-4-13-8-11(15)14-12-9(2)6-5-7-10(12)3/h5-7,13H,4,8H2,1-3H3,(H,14,15) CH$LINK: CAS 7728-40-7 CH$LINK: INCHIKEY WRMRXPASUROZGT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107088.txt b/BAFG/MSBNK-BAFG-CSL2311107088.txt index dc0182554f1..e34426f69e1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107088.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107088.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNCC(=O)Nc1c(cccc1C)C CH$IUPAC: InChI=1S/C12H18N2O/c1-4-13-8-11(15)14-12-9(2)6-5-7-10(12)3/h5-7,13H,4,8H2,1-3H3,(H,14,15) CH$LINK: CAS 7728-40-7 CH$LINK: INCHIKEY WRMRXPASUROZGT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107089.txt b/BAFG/MSBNK-BAFG-CSL2311107089.txt index c03804b9b74..4b00f9db109 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107089.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107089.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNCC(=O)Nc1c(cccc1C)C CH$IUPAC: InChI=1S/C12H18N2O/c1-4-13-8-11(15)14-12-9(2)6-5-7-10(12)3/h5-7,13H,4,8H2,1-3H3,(H,14,15) CH$LINK: CAS 7728-40-7 CH$LINK: INCHIKEY WRMRXPASUROZGT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107090.txt b/BAFG/MSBNK-BAFG-CSL2311107090.txt index 21eb6d7eb86..892b4d4e5c0 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107090.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107090.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNCC(=O)Nc1c(cccc1C)C CH$IUPAC: InChI=1S/C12H18N2O/c1-4-13-8-11(15)14-12-9(2)6-5-7-10(12)3/h5-7,13H,4,8H2,1-3H3,(H,14,15) CH$LINK: CAS 7728-40-7 CH$LINK: INCHIKEY WRMRXPASUROZGT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107091.txt b/BAFG/MSBNK-BAFG-CSL2311107091.txt index fa404cef399..4db1e5b3246 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107091.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107091.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNCC(=O)Nc1c(cccc1C)C CH$IUPAC: InChI=1S/C12H18N2O/c1-4-13-8-11(15)14-12-9(2)6-5-7-10(12)3/h5-7,13H,4,8H2,1-3H3,(H,14,15) CH$LINK: CAS 7728-40-7 CH$LINK: INCHIKEY WRMRXPASUROZGT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107092.txt b/BAFG/MSBNK-BAFG-CSL2311107092.txt index ea21953bb5c..f5df502e2cc 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107092.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107092.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNCC(=O)Nc1c(cccc1C)C CH$IUPAC: InChI=1S/C12H18N2O/c1-4-13-8-11(15)14-12-9(2)6-5-7-10(12)3/h5-7,13H,4,8H2,1-3H3,(H,14,15) CH$LINK: CAS 7728-40-7 CH$LINK: INCHIKEY WRMRXPASUROZGT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107093.txt b/BAFG/MSBNK-BAFG-CSL2311107093.txt index 2a7cff3bbd5..fc903264c3a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107093.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107093.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNCC(=O)Nc1c(cccc1C)C CH$IUPAC: InChI=1S/C12H18N2O/c1-4-13-8-11(15)14-12-9(2)6-5-7-10(12)3/h5-7,13H,4,8H2,1-3H3,(H,14,15) CH$LINK: CAS 7728-40-7 CH$LINK: INCHIKEY WRMRXPASUROZGT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107094.txt b/BAFG/MSBNK-BAFG-CSL2311107094.txt index 8d12406b29c..d2622f32171 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107094.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107094.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NC(=O)c1ccc(cc1)CNNC CH$IUPAC: InChI=1S/C12H19N3O/c1-9(2)15-12(16)11-6-4-10(5-7-11)8-14-13-3/h4-7,9,13-14H,8H2,1-3H3,(H,15,16) CH$LINK: CAS 671-16-9 CH$LINK: INCHIKEY CPTBDICYNRMXFX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107095.txt b/BAFG/MSBNK-BAFG-CSL2311107095.txt index 29480bd7322..fd47fa9dc55 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107095.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107095.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NC(=O)c1ccc(cc1)CNNC CH$IUPAC: InChI=1S/C12H19N3O/c1-9(2)15-12(16)11-6-4-10(5-7-11)8-14-13-3/h4-7,9,13-14H,8H2,1-3H3,(H,15,16) CH$LINK: CAS 671-16-9 CH$LINK: INCHIKEY CPTBDICYNRMXFX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107096.txt b/BAFG/MSBNK-BAFG-CSL2311107096.txt index 7c5954d365f..4b4e4f61eee 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107096.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107096.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NC(=O)c1ccc(cc1)CNNC CH$IUPAC: InChI=1S/C12H19N3O/c1-9(2)15-12(16)11-6-4-10(5-7-11)8-14-13-3/h4-7,9,13-14H,8H2,1-3H3,(H,15,16) CH$LINK: CAS 671-16-9 CH$LINK: INCHIKEY CPTBDICYNRMXFX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107097.txt b/BAFG/MSBNK-BAFG-CSL2311107097.txt index e58631ead76..d6027b22807 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107097.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107097.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NC(=O)c1ccc(cc1)CNNC CH$IUPAC: InChI=1S/C12H19N3O/c1-9(2)15-12(16)11-6-4-10(5-7-11)8-14-13-3/h4-7,9,13-14H,8H2,1-3H3,(H,15,16) CH$LINK: CAS 671-16-9 CH$LINK: INCHIKEY CPTBDICYNRMXFX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107098.txt b/BAFG/MSBNK-BAFG-CSL2311107098.txt index 15996070f52..a0e276f98b5 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107098.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107098.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NC(=O)c1ccc(cc1)CNNC CH$IUPAC: InChI=1S/C12H19N3O/c1-9(2)15-12(16)11-6-4-10(5-7-11)8-14-13-3/h4-7,9,13-14H,8H2,1-3H3,(H,15,16) CH$LINK: CAS 671-16-9 CH$LINK: INCHIKEY CPTBDICYNRMXFX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107099.txt b/BAFG/MSBNK-BAFG-CSL2311107099.txt index 25d478336ef..5a1f0eaf143 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107099.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107099.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NC(=O)c1ccc(cc1)CNNC CH$IUPAC: InChI=1S/C12H19N3O/c1-9(2)15-12(16)11-6-4-10(5-7-11)8-14-13-3/h4-7,9,13-14H,8H2,1-3H3,(H,15,16) CH$LINK: CAS 671-16-9 CH$LINK: INCHIKEY CPTBDICYNRMXFX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107100.txt b/BAFG/MSBNK-BAFG-CSL2311107100.txt index 1f491ae8ded..a10d3795527 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107100.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107100.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NC(=O)c1ccc(cc1)CNNC CH$IUPAC: InChI=1S/C12H19N3O/c1-9(2)15-12(16)11-6-4-10(5-7-11)8-14-13-3/h4-7,9,13-14H,8H2,1-3H3,(H,15,16) CH$LINK: CAS 671-16-9 CH$LINK: INCHIKEY CPTBDICYNRMXFX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107101.txt b/BAFG/MSBNK-BAFG-CSL2311107101.txt index 3cc25d5de48..0b47f22b19a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107101.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107101.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NC(=O)c1ccc(cc1)CNNC CH$IUPAC: InChI=1S/C12H19N3O/c1-9(2)15-12(16)11-6-4-10(5-7-11)8-14-13-3/h4-7,9,13-14H,8H2,1-3H3,(H,15,16) CH$LINK: CAS 671-16-9 CH$LINK: INCHIKEY CPTBDICYNRMXFX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107102.txt b/BAFG/MSBNK-BAFG-CSL2311107102.txt index f3b25b5b5ef..0b6de6e4fc4 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107102.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107102.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NC(=O)c1ccc(cc1)CNNC CH$IUPAC: InChI=1S/C12H19N3O/c1-9(2)15-12(16)11-6-4-10(5-7-11)8-14-13-3/h4-7,9,13-14H,8H2,1-3H3,(H,15,16) CH$LINK: CAS 671-16-9 CH$LINK: INCHIKEY CPTBDICYNRMXFX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107103.txt b/BAFG/MSBNK-BAFG-CSL2311107103.txt index b12161aec13..32745ef0a69 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107103.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107103.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NC(=O)c1ccc(cc1)CNNC CH$IUPAC: InChI=1S/C12H19N3O/c1-9(2)15-12(16)11-6-4-10(5-7-11)8-14-13-3/h4-7,9,13-14H,8H2,1-3H3,(H,15,16) CH$LINK: CAS 671-16-9 CH$LINK: INCHIKEY CPTBDICYNRMXFX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107104.txt b/BAFG/MSBNK-BAFG-CSL2311107104.txt index 6c043550457..b222cd75df1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107104.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107104.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NC(=O)c1ccc(cc1)CNNC CH$IUPAC: InChI=1S/C12H19N3O/c1-9(2)15-12(16)11-6-4-10(5-7-11)8-14-13-3/h4-7,9,13-14H,8H2,1-3H3,(H,15,16) CH$LINK: CAS 671-16-9 CH$LINK: INCHIKEY CPTBDICYNRMXFX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107105.txt b/BAFG/MSBNK-BAFG-CSL2311107105.txt index 6ba72759b23..fba5b98e4b1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107105.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107105.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NC(=O)c1ccc(cc1)CNNC CH$IUPAC: InChI=1S/C12H19N3O/c1-9(2)15-12(16)11-6-4-10(5-7-11)8-14-13-3/h4-7,9,13-14H,8H2,1-3H3,(H,15,16) CH$LINK: CAS 671-16-9 CH$LINK: INCHIKEY CPTBDICYNRMXFX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107106.txt b/BAFG/MSBNK-BAFG-CSL2311107106.txt index 9512f53e747..00c792d9b5f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107106.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107106.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NC(=O)c1ccc(cc1)CNNC CH$IUPAC: InChI=1S/C12H19N3O/c1-9(2)15-12(16)11-6-4-10(5-7-11)8-14-13-3/h4-7,9,13-14H,8H2,1-3H3,(H,15,16) CH$LINK: CAS 671-16-9 CH$LINK: INCHIKEY CPTBDICYNRMXFX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107107.txt b/BAFG/MSBNK-BAFG-CSL2311107107.txt index a09b1cec441..2c724fa93cf 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107107.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107107.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NC(=O)c1ccc(cc1)CNNC CH$IUPAC: InChI=1S/C12H19N3O/c1-9(2)15-12(16)11-6-4-10(5-7-11)8-14-13-3/h4-7,9,13-14H,8H2,1-3H3,(H,15,16) CH$LINK: CAS 671-16-9 CH$LINK: INCHIKEY CPTBDICYNRMXFX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107108.txt b/BAFG/MSBNK-BAFG-CSL2311107108.txt index efda0a2a2c4..9b1a00d6f6b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107108.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107108.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NC(=O)c1ccc(cc1)CNNC CH$IUPAC: InChI=1S/C12H19N3O/c1-9(2)15-12(16)11-6-4-10(5-7-11)8-14-13-3/h4-7,9,13-14H,8H2,1-3H3,(H,15,16) CH$LINK: CAS 671-16-9 CH$LINK: INCHIKEY CPTBDICYNRMXFX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107109.txt b/BAFG/MSBNK-BAFG-CSL2311107109.txt index 8535092dbda..523c2ec0272 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107109.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107109.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NC(=O)c1ccc(cc1)CNNC CH$IUPAC: InChI=1S/C12H19N3O/c1-9(2)15-12(16)11-6-4-10(5-7-11)8-14-13-3/h4-7,9,13-14H,8H2,1-3H3,(H,15,16) CH$LINK: CAS 671-16-9 CH$LINK: INCHIKEY CPTBDICYNRMXFX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107110.txt b/BAFG/MSBNK-BAFG-CSL2311107110.txt index 045984a35e3..47758e6e551 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107110.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107110.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)C(=O)C1=CC=C(C=C1)C(C)C(=O)O CH$IUPAC: InChI=1S/C13H16O3/c1-8(2)12(14)11-6-4-10(5-7-11)9(3)13(15)16/h4-9H,1-3H3,(H,15,16) CH$LINK: CAS 65813-55-0 CH$LINK: INCHIKEY RCINGEKPKJQCMO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107111.txt b/BAFG/MSBNK-BAFG-CSL2311107111.txt index be61aea0dd3..5ceff7ce568 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107111.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107111.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)C(=O)C1=CC=C(C=C1)C(C)C(=O)O CH$IUPAC: InChI=1S/C13H16O3/c1-8(2)12(14)11-6-4-10(5-7-11)9(3)13(15)16/h4-9H,1-3H3,(H,15,16) CH$LINK: CAS 65813-55-0 CH$LINK: INCHIKEY RCINGEKPKJQCMO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107112.txt b/BAFG/MSBNK-BAFG-CSL2311107112.txt index d81c38c2f8e..562cb3f5586 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107112.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107112.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)C(=O)C1=CC=C(C=C1)C(C)C(=O)O CH$IUPAC: InChI=1S/C13H16O3/c1-8(2)12(14)11-6-4-10(5-7-11)9(3)13(15)16/h4-9H,1-3H3,(H,15,16) CH$LINK: CAS 65813-55-0 CH$LINK: INCHIKEY RCINGEKPKJQCMO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107113.txt b/BAFG/MSBNK-BAFG-CSL2311107113.txt index 2815150ea2a..e5454080b2a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107113.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107113.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)C(=O)C1=CC=C(C=C1)C(C)C(=O)O CH$IUPAC: InChI=1S/C13H16O3/c1-8(2)12(14)11-6-4-10(5-7-11)9(3)13(15)16/h4-9H,1-3H3,(H,15,16) CH$LINK: CAS 65813-55-0 CH$LINK: INCHIKEY RCINGEKPKJQCMO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107114.txt b/BAFG/MSBNK-BAFG-CSL2311107114.txt index dff186c4f66..fbb929119e9 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107114.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107114.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)C(=O)C1=CC=C(C=C1)C(C)C(=O)O CH$IUPAC: InChI=1S/C13H16O3/c1-8(2)12(14)11-6-4-10(5-7-11)9(3)13(15)16/h4-9H,1-3H3,(H,15,16) CH$LINK: CAS 65813-55-0 CH$LINK: INCHIKEY RCINGEKPKJQCMO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107115.txt b/BAFG/MSBNK-BAFG-CSL2311107115.txt index 1cbe5217cb1..574d78928ee 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107115.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107115.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)C(=O)C1=CC=C(C=C1)C(C)C(=O)O CH$IUPAC: InChI=1S/C13H16O3/c1-8(2)12(14)11-6-4-10(5-7-11)9(3)13(15)16/h4-9H,1-3H3,(H,15,16) CH$LINK: CAS 65813-55-0 CH$LINK: INCHIKEY RCINGEKPKJQCMO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107116.txt b/BAFG/MSBNK-BAFG-CSL2311107116.txt index c2c7a649267..d0f3fb37f50 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107116.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107116.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)C(=O)C1=CC=C(C=C1)C(C)C(=O)O CH$IUPAC: InChI=1S/C13H16O3/c1-8(2)12(14)11-6-4-10(5-7-11)9(3)13(15)16/h4-9H,1-3H3,(H,15,16) CH$LINK: CAS 65813-55-0 CH$LINK: INCHIKEY RCINGEKPKJQCMO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107117.txt b/BAFG/MSBNK-BAFG-CSL2311107117.txt index 25cd4339b30..549df0ef599 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107117.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107117.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)C(=O)C1=CC=C(C=C1)C(C)C(=O)O CH$IUPAC: InChI=1S/C13H16O3/c1-8(2)12(14)11-6-4-10(5-7-11)9(3)13(15)16/h4-9H,1-3H3,(H,15,16) CH$LINK: CAS 65813-55-0 CH$LINK: INCHIKEY RCINGEKPKJQCMO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107118.txt b/BAFG/MSBNK-BAFG-CSL2311107118.txt index b7f7edd7a32..589601ea46d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107118.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107118.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)C(=O)C1=CC=C(C=C1)C(C)C(=O)O CH$IUPAC: InChI=1S/C13H16O3/c1-8(2)12(14)11-6-4-10(5-7-11)9(3)13(15)16/h4-9H,1-3H3,(H,15,16) CH$LINK: CAS 65813-55-0 CH$LINK: INCHIKEY RCINGEKPKJQCMO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107119.txt b/BAFG/MSBNK-BAFG-CSL2311107119.txt index 3596ff821f5..abc03cf1810 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107119.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107119.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)C(=O)C1=CC=C(C=C1)C(C)C(=O)O CH$IUPAC: InChI=1S/C13H16O3/c1-8(2)12(14)11-6-4-10(5-7-11)9(3)13(15)16/h4-9H,1-3H3,(H,15,16) CH$LINK: CAS 65813-55-0 CH$LINK: INCHIKEY RCINGEKPKJQCMO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107120.txt b/BAFG/MSBNK-BAFG-CSL2311107120.txt index 56afe4bfd55..c4f25b65684 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107120.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107120.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)C(=O)C1=CC=C(C=C1)C(C)C(=O)O CH$IUPAC: InChI=1S/C13H16O3/c1-8(2)12(14)11-6-4-10(5-7-11)9(3)13(15)16/h4-9H,1-3H3,(H,15,16) CH$LINK: CAS 65813-55-0 CH$LINK: INCHIKEY RCINGEKPKJQCMO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107121.txt b/BAFG/MSBNK-BAFG-CSL2311107121.txt index 71090e85b37..a99e58ce8d8 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107121.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107121.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)C(=O)C1=CC=C(C=C1)C(C)C(=O)O CH$IUPAC: InChI=1S/C13H16O3/c1-8(2)12(14)11-6-4-10(5-7-11)9(3)13(15)16/h4-9H,1-3H3,(H,15,16) CH$LINK: CAS 65813-55-0 CH$LINK: INCHIKEY RCINGEKPKJQCMO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107122.txt b/BAFG/MSBNK-BAFG-CSL2311107122.txt index 5375e8893d5..f65e23318f6 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107122.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107122.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)C(=O)C1=CC=C(C=C1)C(C)C(=O)O CH$IUPAC: InChI=1S/C13H16O3/c1-8(2)12(14)11-6-4-10(5-7-11)9(3)13(15)16/h4-9H,1-3H3,(H,15,16) CH$LINK: CAS 65813-55-0 CH$LINK: INCHIKEY RCINGEKPKJQCMO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107123.txt b/BAFG/MSBNK-BAFG-CSL2311107123.txt index a22152fd661..3994df03b84 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107123.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107123.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)C(=O)C1=CC=C(C=C1)C(C)C(=O)O CH$IUPAC: InChI=1S/C13H16O3/c1-8(2)12(14)11-6-4-10(5-7-11)9(3)13(15)16/h4-9H,1-3H3,(H,15,16) CH$LINK: CAS 65813-55-0 CH$LINK: INCHIKEY RCINGEKPKJQCMO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107124.txt b/BAFG/MSBNK-BAFG-CSL2311107124.txt index 910805410ea..4193cc11eb7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107124.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107124.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)C(=O)C1=CC=C(C=C1)C(C)C(=O)O CH$IUPAC: InChI=1S/C13H16O3/c1-8(2)12(14)11-6-4-10(5-7-11)9(3)13(15)16/h4-9H,1-3H3,(H,15,16) CH$LINK: CAS 65813-55-0 CH$LINK: INCHIKEY RCINGEKPKJQCMO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107125.txt b/BAFG/MSBNK-BAFG-CSL2311107125.txt index 5809402563b..5195e1a5fd9 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107125.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107125.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)C(=O)C1=CC=C(C=C1)C(C)C(=O)O CH$IUPAC: InChI=1S/C13H16O3/c1-8(2)12(14)11-6-4-10(5-7-11)9(3)13(15)16/h4-9H,1-3H3,(H,15,16) CH$LINK: CAS 65813-55-0 CH$LINK: INCHIKEY RCINGEKPKJQCMO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107127.txt b/BAFG/MSBNK-BAFG-CSL2311107127.txt index 42a12d58486..8d917e465e9 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107127.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107127.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CN([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)C(=O)NC1=O CH$IUPAC: InChI=1S/C10H13N5O4/c1-5-3-15(10(18)12-9(5)17)8-2-6(13-14-11)7(4-16)19-8/h3,6-8,16H,2,4H2,1H3,(H,12,17,18)/t6-,7+,8+/m0/s1 CH$LINK: CAS 30516-87-1 CH$LINK: INCHIKEY HBOMLICNUCNMMY-XLPZGREQSA-N +CH$LINK: ChemOnt CHEMONTID:0002182; Organic compounds; Nucleosides, nucleotides, and analogues; Pyrimidine nucleosides; Pyrimidine 2',3'-dideoxyribonucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107128.txt b/BAFG/MSBNK-BAFG-CSL2311107128.txt index 3d3fb4c4b51..1fbd088a8eb 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107128.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107128.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CN([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)C(=O)NC1=O CH$IUPAC: InChI=1S/C10H13N5O4/c1-5-3-15(10(18)12-9(5)17)8-2-6(13-14-11)7(4-16)19-8/h3,6-8,16H,2,4H2,1H3,(H,12,17,18)/t6-,7+,8+/m0/s1 CH$LINK: CAS 30516-87-1 CH$LINK: INCHIKEY HBOMLICNUCNMMY-XLPZGREQSA-N +CH$LINK: ChemOnt CHEMONTID:0002182; Organic compounds; Nucleosides, nucleotides, and analogues; Pyrimidine nucleosides; Pyrimidine 2',3'-dideoxyribonucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107129.txt b/BAFG/MSBNK-BAFG-CSL2311107129.txt index 243d7b04982..92d8cde6c1d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107129.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107129.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CN([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)C(=O)NC1=O CH$IUPAC: InChI=1S/C10H13N5O4/c1-5-3-15(10(18)12-9(5)17)8-2-6(13-14-11)7(4-16)19-8/h3,6-8,16H,2,4H2,1H3,(H,12,17,18)/t6-,7+,8+/m0/s1 CH$LINK: CAS 30516-87-1 CH$LINK: INCHIKEY HBOMLICNUCNMMY-XLPZGREQSA-N +CH$LINK: ChemOnt CHEMONTID:0002182; Organic compounds; Nucleosides, nucleotides, and analogues; Pyrimidine nucleosides; Pyrimidine 2',3'-dideoxyribonucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107130.txt b/BAFG/MSBNK-BAFG-CSL2311107130.txt index 2c73cff8eda..8642089036e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107130.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107130.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CN([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)C(=O)NC1=O CH$IUPAC: InChI=1S/C10H13N5O4/c1-5-3-15(10(18)12-9(5)17)8-2-6(13-14-11)7(4-16)19-8/h3,6-8,16H,2,4H2,1H3,(H,12,17,18)/t6-,7+,8+/m0/s1 CH$LINK: CAS 30516-87-1 CH$LINK: INCHIKEY HBOMLICNUCNMMY-XLPZGREQSA-N +CH$LINK: ChemOnt CHEMONTID:0002182; Organic compounds; Nucleosides, nucleotides, and analogues; Pyrimidine nucleosides; Pyrimidine 2',3'-dideoxyribonucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107131.txt b/BAFG/MSBNK-BAFG-CSL2311107131.txt index 4178bea5ad3..368ebecc876 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107131.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107131.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CN([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)C(=O)NC1=O CH$IUPAC: InChI=1S/C10H13N5O4/c1-5-3-15(10(18)12-9(5)17)8-2-6(13-14-11)7(4-16)19-8/h3,6-8,16H,2,4H2,1H3,(H,12,17,18)/t6-,7+,8+/m0/s1 CH$LINK: CAS 30516-87-1 CH$LINK: INCHIKEY HBOMLICNUCNMMY-XLPZGREQSA-N +CH$LINK: ChemOnt CHEMONTID:0002182; Organic compounds; Nucleosides, nucleotides, and analogues; Pyrimidine nucleosides; Pyrimidine 2',3'-dideoxyribonucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107132.txt b/BAFG/MSBNK-BAFG-CSL2311107132.txt index d8e062c5c65..f0824a06087 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107132.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107132.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CN([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)C(=O)NC1=O CH$IUPAC: InChI=1S/C10H13N5O4/c1-5-3-15(10(18)12-9(5)17)8-2-6(13-14-11)7(4-16)19-8/h3,6-8,16H,2,4H2,1H3,(H,12,17,18)/t6-,7+,8+/m0/s1 CH$LINK: CAS 30516-87-1 CH$LINK: INCHIKEY HBOMLICNUCNMMY-XLPZGREQSA-N +CH$LINK: ChemOnt CHEMONTID:0002182; Organic compounds; Nucleosides, nucleotides, and analogues; Pyrimidine nucleosides; Pyrimidine 2',3'-dideoxyribonucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107133.txt b/BAFG/MSBNK-BAFG-CSL2311107133.txt index 7bfc22a414e..10ea7499123 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107133.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107133.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CN([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)C(=O)NC1=O CH$IUPAC: InChI=1S/C10H13N5O4/c1-5-3-15(10(18)12-9(5)17)8-2-6(13-14-11)7(4-16)19-8/h3,6-8,16H,2,4H2,1H3,(H,12,17,18)/t6-,7+,8+/m0/s1 CH$LINK: CAS 30516-87-1 CH$LINK: INCHIKEY HBOMLICNUCNMMY-XLPZGREQSA-N +CH$LINK: ChemOnt CHEMONTID:0002182; Organic compounds; Nucleosides, nucleotides, and analogues; Pyrimidine nucleosides; Pyrimidine 2',3'-dideoxyribonucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107134.txt b/BAFG/MSBNK-BAFG-CSL2311107134.txt index b1e6d0d54aa..2a6b791ef44 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107134.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107134.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CN([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)C(=O)NC1=O CH$IUPAC: InChI=1S/C10H13N5O4/c1-5-3-15(10(18)12-9(5)17)8-2-6(13-14-11)7(4-16)19-8/h3,6-8,16H,2,4H2,1H3,(H,12,17,18)/t6-,7+,8+/m0/s1 CH$LINK: CAS 30516-87-1 CH$LINK: INCHIKEY HBOMLICNUCNMMY-XLPZGREQSA-N +CH$LINK: ChemOnt CHEMONTID:0002182; Organic compounds; Nucleosides, nucleotides, and analogues; Pyrimidine nucleosides; Pyrimidine 2',3'-dideoxyribonucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107135.txt b/BAFG/MSBNK-BAFG-CSL2311107135.txt index 59a77544a48..7557d4da894 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107135.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107135.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CN([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)C(=O)NC1=O CH$IUPAC: InChI=1S/C10H13N5O4/c1-5-3-15(10(18)12-9(5)17)8-2-6(13-14-11)7(4-16)19-8/h3,6-8,16H,2,4H2,1H3,(H,12,17,18)/t6-,7+,8+/m0/s1 CH$LINK: CAS 30516-87-1 CH$LINK: INCHIKEY HBOMLICNUCNMMY-XLPZGREQSA-N +CH$LINK: ChemOnt CHEMONTID:0002182; Organic compounds; Nucleosides, nucleotides, and analogues; Pyrimidine nucleosides; Pyrimidine 2',3'-dideoxyribonucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107136.txt b/BAFG/MSBNK-BAFG-CSL2311107136.txt index b5ee8981e4b..31661833b5f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107136.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107136.txt @@ -15,6 +15,7 @@ CH$SMILES: CCO[P](=S)(OCC)Oc1nc(Cl)c(Cl)cc1Cl CH$IUPAC: InChI=1S/C9H11Cl3NO3PS/c1-3-14-17(18,15-4-2)16-9-7(11)5-6(10)8(12)13-9/h5H,3-4H2,1-2H3 CH$LINK: CAS 2921-88-2 CH$LINK: INCHIKEY SBPBAQFWLVIOKP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001572; Organic compounds; Organic acids and derivatives; Organic thiophosphoric acids and derivatives; Thiophosphoric acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107137.txt b/BAFG/MSBNK-BAFG-CSL2311107137.txt index 22b8fee404d..5b38146505b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107137.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107137.txt @@ -15,6 +15,7 @@ CH$SMILES: CCO[P](=S)(OCC)Oc1nc(Cl)c(Cl)cc1Cl CH$IUPAC: InChI=1S/C9H11Cl3NO3PS/c1-3-14-17(18,15-4-2)16-9-7(11)5-6(10)8(12)13-9/h5H,3-4H2,1-2H3 CH$LINK: CAS 2921-88-2 CH$LINK: INCHIKEY SBPBAQFWLVIOKP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001572; Organic compounds; Organic acids and derivatives; Organic thiophosphoric acids and derivatives; Thiophosphoric acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107138.txt b/BAFG/MSBNK-BAFG-CSL2311107138.txt index d3be8566bb9..7c1bc1891fc 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107138.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107138.txt @@ -15,6 +15,7 @@ CH$SMILES: CCO[P](=S)(OCC)Oc1nc(Cl)c(Cl)cc1Cl CH$IUPAC: InChI=1S/C9H11Cl3NO3PS/c1-3-14-17(18,15-4-2)16-9-7(11)5-6(10)8(12)13-9/h5H,3-4H2,1-2H3 CH$LINK: CAS 2921-88-2 CH$LINK: INCHIKEY SBPBAQFWLVIOKP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001572; Organic compounds; Organic acids and derivatives; Organic thiophosphoric acids and derivatives; Thiophosphoric acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107139.txt b/BAFG/MSBNK-BAFG-CSL2311107139.txt index 08cb878e698..d1fc59d1e0c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107139.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107139.txt @@ -15,6 +15,7 @@ CH$SMILES: CCO[P](=S)(OCC)Oc1nc(Cl)c(Cl)cc1Cl CH$IUPAC: InChI=1S/C9H11Cl3NO3PS/c1-3-14-17(18,15-4-2)16-9-7(11)5-6(10)8(12)13-9/h5H,3-4H2,1-2H3 CH$LINK: CAS 2921-88-2 CH$LINK: INCHIKEY SBPBAQFWLVIOKP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001572; Organic compounds; Organic acids and derivatives; Organic thiophosphoric acids and derivatives; Thiophosphoric acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107140.txt b/BAFG/MSBNK-BAFG-CSL2311107140.txt index cb77fef230e..b05ab986d5d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107140.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107140.txt @@ -15,6 +15,7 @@ CH$SMILES: CCO[P](=S)(OCC)Oc1nc(Cl)c(Cl)cc1Cl CH$IUPAC: InChI=1S/C9H11Cl3NO3PS/c1-3-14-17(18,15-4-2)16-9-7(11)5-6(10)8(12)13-9/h5H,3-4H2,1-2H3 CH$LINK: CAS 2921-88-2 CH$LINK: INCHIKEY SBPBAQFWLVIOKP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001572; Organic compounds; Organic acids and derivatives; Organic thiophosphoric acids and derivatives; Thiophosphoric acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107141.txt b/BAFG/MSBNK-BAFG-CSL2311107141.txt index a1c4435abe5..edb49e0720b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107141.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107141.txt @@ -15,6 +15,7 @@ CH$SMILES: CCO[P](=S)(OCC)Oc1nc(Cl)c(Cl)cc1Cl CH$IUPAC: InChI=1S/C9H11Cl3NO3PS/c1-3-14-17(18,15-4-2)16-9-7(11)5-6(10)8(12)13-9/h5H,3-4H2,1-2H3 CH$LINK: CAS 2921-88-2 CH$LINK: INCHIKEY SBPBAQFWLVIOKP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001572; Organic compounds; Organic acids and derivatives; Organic thiophosphoric acids and derivatives; Thiophosphoric acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107142.txt b/BAFG/MSBNK-BAFG-CSL2311107142.txt index 2c599ca2e04..46b30f1f189 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107142.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107142.txt @@ -15,6 +15,7 @@ CH$SMILES: CCO[P](=S)(OCC)Oc1nc(Cl)c(Cl)cc1Cl CH$IUPAC: InChI=1S/C9H11Cl3NO3PS/c1-3-14-17(18,15-4-2)16-9-7(11)5-6(10)8(12)13-9/h5H,3-4H2,1-2H3 CH$LINK: CAS 2921-88-2 CH$LINK: INCHIKEY SBPBAQFWLVIOKP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001572; Organic compounds; Organic acids and derivatives; Organic thiophosphoric acids and derivatives; Thiophosphoric acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107143.txt b/BAFG/MSBNK-BAFG-CSL2311107143.txt index 40481527f32..aff04befd40 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107143.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107143.txt @@ -15,6 +15,7 @@ CH$SMILES: CCO[P](=S)(OCC)Oc1nc(Cl)c(Cl)cc1Cl CH$IUPAC: InChI=1S/C9H11Cl3NO3PS/c1-3-14-17(18,15-4-2)16-9-7(11)5-6(10)8(12)13-9/h5H,3-4H2,1-2H3 CH$LINK: CAS 2921-88-2 CH$LINK: INCHIKEY SBPBAQFWLVIOKP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001572; Organic compounds; Organic acids and derivatives; Organic thiophosphoric acids and derivatives; Thiophosphoric acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107144.txt b/BAFG/MSBNK-BAFG-CSL2311107144.txt index bd35a9c6039..d221f021f15 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107144.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107144.txt @@ -15,6 +15,7 @@ CH$SMILES: CCO[P](=S)(OCC)Oc1nc(Cl)c(Cl)cc1Cl CH$IUPAC: InChI=1S/C9H11Cl3NO3PS/c1-3-14-17(18,15-4-2)16-9-7(11)5-6(10)8(12)13-9/h5H,3-4H2,1-2H3 CH$LINK: CAS 2921-88-2 CH$LINK: INCHIKEY SBPBAQFWLVIOKP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001572; Organic compounds; Organic acids and derivatives; Organic thiophosphoric acids and derivatives; Thiophosphoric acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107145.txt b/BAFG/MSBNK-BAFG-CSL2311107145.txt index 11026111bfe..001d758ff03 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107145.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107145.txt @@ -15,6 +15,7 @@ CH$SMILES: CCO[P](=S)(OCC)Oc1nc(Cl)c(Cl)cc1Cl CH$IUPAC: InChI=1S/C9H11Cl3NO3PS/c1-3-14-17(18,15-4-2)16-9-7(11)5-6(10)8(12)13-9/h5H,3-4H2,1-2H3 CH$LINK: CAS 2921-88-2 CH$LINK: INCHIKEY SBPBAQFWLVIOKP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001572; Organic compounds; Organic acids and derivatives; Organic thiophosphoric acids and derivatives; Thiophosphoric acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107146.txt b/BAFG/MSBNK-BAFG-CSL2311107146.txt index fd413090357..91c629ee275 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107146.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107146.txt @@ -15,6 +15,7 @@ CH$SMILES: CCO[P](=S)(OCC)Oc1nc(Cl)c(Cl)cc1Cl CH$IUPAC: InChI=1S/C9H11Cl3NO3PS/c1-3-14-17(18,15-4-2)16-9-7(11)5-6(10)8(12)13-9/h5H,3-4H2,1-2H3 CH$LINK: CAS 2921-88-2 CH$LINK: INCHIKEY SBPBAQFWLVIOKP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001572; Organic compounds; Organic acids and derivatives; Organic thiophosphoric acids and derivatives; Thiophosphoric acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107147.txt b/BAFG/MSBNK-BAFG-CSL2311107147.txt index 645cfab8557..e058742bc45 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107147.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107147.txt @@ -15,6 +15,7 @@ CH$SMILES: CCO[P](=S)(OCC)Oc1nc(Cl)c(Cl)cc1Cl CH$IUPAC: InChI=1S/C9H11Cl3NO3PS/c1-3-14-17(18,15-4-2)16-9-7(11)5-6(10)8(12)13-9/h5H,3-4H2,1-2H3 CH$LINK: CAS 2921-88-2 CH$LINK: INCHIKEY SBPBAQFWLVIOKP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001572; Organic compounds; Organic acids and derivatives; Organic thiophosphoric acids and derivatives; Thiophosphoric acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107148.txt b/BAFG/MSBNK-BAFG-CSL2311107148.txt index 7835074df6a..c73df9ec4f6 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107148.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107148.txt @@ -15,6 +15,7 @@ CH$SMILES: CCO[P](=S)(OCC)Oc1nc(Cl)c(Cl)cc1Cl CH$IUPAC: InChI=1S/C9H11Cl3NO3PS/c1-3-14-17(18,15-4-2)16-9-7(11)5-6(10)8(12)13-9/h5H,3-4H2,1-2H3 CH$LINK: CAS 2921-88-2 CH$LINK: INCHIKEY SBPBAQFWLVIOKP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001572; Organic compounds; Organic acids and derivatives; Organic thiophosphoric acids and derivatives; Thiophosphoric acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107149.txt b/BAFG/MSBNK-BAFG-CSL2311107149.txt index b10bb6819a0..5ff4d399d02 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107149.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107149.txt @@ -15,6 +15,7 @@ CH$SMILES: CCO[P](=S)(OCC)Oc1nc(Cl)c(Cl)cc1Cl CH$IUPAC: InChI=1S/C9H11Cl3NO3PS/c1-3-14-17(18,15-4-2)16-9-7(11)5-6(10)8(12)13-9/h5H,3-4H2,1-2H3 CH$LINK: CAS 2921-88-2 CH$LINK: INCHIKEY SBPBAQFWLVIOKP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001572; Organic compounds; Organic acids and derivatives; Organic thiophosphoric acids and derivatives; Thiophosphoric acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107150.txt b/BAFG/MSBNK-BAFG-CSL2311107150.txt index 66d185dee57..0f8028689d7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107150.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107150.txt @@ -15,6 +15,7 @@ CH$SMILES: CCO[P](=S)(OCC)Oc1nc(Cl)c(Cl)cc1Cl CH$IUPAC: InChI=1S/C9H11Cl3NO3PS/c1-3-14-17(18,15-4-2)16-9-7(11)5-6(10)8(12)13-9/h5H,3-4H2,1-2H3 CH$LINK: CAS 2921-88-2 CH$LINK: INCHIKEY SBPBAQFWLVIOKP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001572; Organic compounds; Organic acids and derivatives; Organic thiophosphoric acids and derivatives; Thiophosphoric acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107151.txt b/BAFG/MSBNK-BAFG-CSL2311107151.txt index a43c28536eb..a98a353fb34 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107151.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107151.txt @@ -15,6 +15,7 @@ CH$SMILES: CCO[P](=S)(OCC)Oc1nc(Cl)c(Cl)cc1Cl CH$IUPAC: InChI=1S/C9H11Cl3NO3PS/c1-3-14-17(18,15-4-2)16-9-7(11)5-6(10)8(12)13-9/h5H,3-4H2,1-2H3 CH$LINK: CAS 2921-88-2 CH$LINK: INCHIKEY SBPBAQFWLVIOKP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001572; Organic compounds; Organic acids and derivatives; Organic thiophosphoric acids and derivatives; Thiophosphoric acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107152.txt b/BAFG/MSBNK-BAFG-CSL2311107152.txt index e3586bcdd29..27e9f772ed8 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107152.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107152.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNC(=O)c1cccc(C)c1 CH$IUPAC: InChI=1S/C10H13NO/c1-3-11-10(12)9-6-4-5-8(2)7-9/h4-7H,3H2,1-2H3,(H,11,12) CH$LINK: CAS 26819-07-8 CH$LINK: INCHIKEY FPINATACRXASTP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107153.txt b/BAFG/MSBNK-BAFG-CSL2311107153.txt index cd1ec653420..cb4ad86f590 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107153.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107153.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNC(=O)c1cccc(C)c1 CH$IUPAC: InChI=1S/C10H13NO/c1-3-11-10(12)9-6-4-5-8(2)7-9/h4-7H,3H2,1-2H3,(H,11,12) CH$LINK: CAS 26819-07-8 CH$LINK: INCHIKEY FPINATACRXASTP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107154.txt b/BAFG/MSBNK-BAFG-CSL2311107154.txt index ea9c8b7aca7..f86be86b8b6 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107154.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107154.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNC(=O)c1cccc(C)c1 CH$IUPAC: InChI=1S/C10H13NO/c1-3-11-10(12)9-6-4-5-8(2)7-9/h4-7H,3H2,1-2H3,(H,11,12) CH$LINK: CAS 26819-07-8 CH$LINK: INCHIKEY FPINATACRXASTP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107155.txt b/BAFG/MSBNK-BAFG-CSL2311107155.txt index 9cdff119393..dd4a08b7c1f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107155.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107155.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNC(=O)c1cccc(C)c1 CH$IUPAC: InChI=1S/C10H13NO/c1-3-11-10(12)9-6-4-5-8(2)7-9/h4-7H,3H2,1-2H3,(H,11,12) CH$LINK: CAS 26819-07-8 CH$LINK: INCHIKEY FPINATACRXASTP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107156.txt b/BAFG/MSBNK-BAFG-CSL2311107156.txt index 52ea623746f..f41782ae318 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107156.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107156.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNC(=O)c1cccc(C)c1 CH$IUPAC: InChI=1S/C10H13NO/c1-3-11-10(12)9-6-4-5-8(2)7-9/h4-7H,3H2,1-2H3,(H,11,12) CH$LINK: CAS 26819-07-8 CH$LINK: INCHIKEY FPINATACRXASTP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107157.txt b/BAFG/MSBNK-BAFG-CSL2311107157.txt index 715de5b389c..8ab41c4e2ea 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107157.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107157.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNC(=O)c1cccc(C)c1 CH$IUPAC: InChI=1S/C10H13NO/c1-3-11-10(12)9-6-4-5-8(2)7-9/h4-7H,3H2,1-2H3,(H,11,12) CH$LINK: CAS 26819-07-8 CH$LINK: INCHIKEY FPINATACRXASTP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107158.txt b/BAFG/MSBNK-BAFG-CSL2311107158.txt index e07d767b99f..6d63b84ca51 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107158.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107158.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNC(=O)c1cccc(C)c1 CH$IUPAC: InChI=1S/C10H13NO/c1-3-11-10(12)9-6-4-5-8(2)7-9/h4-7H,3H2,1-2H3,(H,11,12) CH$LINK: CAS 26819-07-8 CH$LINK: INCHIKEY FPINATACRXASTP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107159.txt b/BAFG/MSBNK-BAFG-CSL2311107159.txt index 7cb5f3c7a4b..82682cb55cd 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107159.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107159.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNC(=O)c1cccc(C)c1 CH$IUPAC: InChI=1S/C10H13NO/c1-3-11-10(12)9-6-4-5-8(2)7-9/h4-7H,3H2,1-2H3,(H,11,12) CH$LINK: CAS 26819-07-8 CH$LINK: INCHIKEY FPINATACRXASTP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107160.txt b/BAFG/MSBNK-BAFG-CSL2311107160.txt index b22b6067e73..36797b6b887 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107160.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107160.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNC(=O)c1cccc(C)c1 CH$IUPAC: InChI=1S/C10H13NO/c1-3-11-10(12)9-6-4-5-8(2)7-9/h4-7H,3H2,1-2H3,(H,11,12) CH$LINK: CAS 26819-07-8 CH$LINK: INCHIKEY FPINATACRXASTP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107161.txt b/BAFG/MSBNK-BAFG-CSL2311107161.txt index e5f72cb29da..a72f884490b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107161.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107161.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNC(=O)c1cccc(C)c1 CH$IUPAC: InChI=1S/C10H13NO/c1-3-11-10(12)9-6-4-5-8(2)7-9/h4-7H,3H2,1-2H3,(H,11,12) CH$LINK: CAS 26819-07-8 CH$LINK: INCHIKEY FPINATACRXASTP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107162.txt b/BAFG/MSBNK-BAFG-CSL2311107162.txt index 44dc2161914..4c8f4a7043a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107162.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107162.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNC(=O)c1cccc(C)c1 CH$IUPAC: InChI=1S/C10H13NO/c1-3-11-10(12)9-6-4-5-8(2)7-9/h4-7H,3H2,1-2H3,(H,11,12) CH$LINK: CAS 26819-07-8 CH$LINK: INCHIKEY FPINATACRXASTP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107163.txt b/BAFG/MSBNK-BAFG-CSL2311107163.txt index a63236486d6..8ca028091c1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107163.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107163.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNC(=O)c1cccc(C)c1 CH$IUPAC: InChI=1S/C10H13NO/c1-3-11-10(12)9-6-4-5-8(2)7-9/h4-7H,3H2,1-2H3,(H,11,12) CH$LINK: CAS 26819-07-8 CH$LINK: INCHIKEY FPINATACRXASTP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107164.txt b/BAFG/MSBNK-BAFG-CSL2311107164.txt index 296b0249b70..73a007d79f7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107164.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107164.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNC(=O)c1cccc(C)c1 CH$IUPAC: InChI=1S/C10H13NO/c1-3-11-10(12)9-6-4-5-8(2)7-9/h4-7H,3H2,1-2H3,(H,11,12) CH$LINK: CAS 26819-07-8 CH$LINK: INCHIKEY FPINATACRXASTP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107165.txt b/BAFG/MSBNK-BAFG-CSL2311107165.txt index a8a53d08a76..2a89cd3aeff 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107165.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107165.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNC(=O)c1cccc(C)c1 CH$IUPAC: InChI=1S/C10H13NO/c1-3-11-10(12)9-6-4-5-8(2)7-9/h4-7H,3H2,1-2H3,(H,11,12) CH$LINK: CAS 26819-07-8 CH$LINK: INCHIKEY FPINATACRXASTP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107166.txt b/BAFG/MSBNK-BAFG-CSL2311107166.txt index 2ed88b45737..dd42b6bccfa 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107166.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107166.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNC(=O)c1cccc(C)c1 CH$IUPAC: InChI=1S/C10H13NO/c1-3-11-10(12)9-6-4-5-8(2)7-9/h4-7H,3H2,1-2H3,(H,11,12) CH$LINK: CAS 26819-07-8 CH$LINK: INCHIKEY FPINATACRXASTP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107167.txt b/BAFG/MSBNK-BAFG-CSL2311107167.txt index 76c1a04db66..cf9b9501d20 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107167.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107167.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNC(=O)c1cccc(C)c1 CH$IUPAC: InChI=1S/C10H13NO/c1-3-11-10(12)9-6-4-5-8(2)7-9/h4-7H,3H2,1-2H3,(H,11,12) CH$LINK: CAS 26819-07-8 CH$LINK: INCHIKEY FPINATACRXASTP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107168.txt b/BAFG/MSBNK-BAFG-CSL2311107168.txt index a0ddb96e746..864a41b6747 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107168.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107168.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1ncnc2n(cnc12)C3OC(CO)C(O)C3O CH$IUPAC: InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13) CH$LINK: CAS 58-61-7 CH$LINK: INCHIKEY OIRDTQYFTABQOQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000479; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107169.txt b/BAFG/MSBNK-BAFG-CSL2311107169.txt index c7a2ab2e1c6..98b6d5720d6 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107169.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107169.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1ncnc2n(cnc12)C3OC(CO)C(O)C3O CH$IUPAC: InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13) CH$LINK: CAS 58-61-7 CH$LINK: INCHIKEY OIRDTQYFTABQOQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000479; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107170.txt b/BAFG/MSBNK-BAFG-CSL2311107170.txt index 71aa1d38a4c..a64f39b2802 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107170.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107170.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1ncnc2n(cnc12)C3OC(CO)C(O)C3O CH$IUPAC: InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13) CH$LINK: CAS 58-61-7 CH$LINK: INCHIKEY OIRDTQYFTABQOQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000479; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107171.txt b/BAFG/MSBNK-BAFG-CSL2311107171.txt index 0dc41718db0..ffe94cfc1f8 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107171.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107171.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1ncnc2n(cnc12)C3OC(CO)C(O)C3O CH$IUPAC: InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13) CH$LINK: CAS 58-61-7 CH$LINK: INCHIKEY OIRDTQYFTABQOQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000479; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107172.txt b/BAFG/MSBNK-BAFG-CSL2311107172.txt index d1200d20bea..f7883a24eec 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107172.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107172.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1ncnc2n(cnc12)C3OC(CO)C(O)C3O CH$IUPAC: InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13) CH$LINK: CAS 58-61-7 CH$LINK: INCHIKEY OIRDTQYFTABQOQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000479; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107173.txt b/BAFG/MSBNK-BAFG-CSL2311107173.txt index 1500549556a..4f553542847 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107173.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107173.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1ncnc2n(cnc12)C3OC(CO)C(O)C3O CH$IUPAC: InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13) CH$LINK: CAS 58-61-7 CH$LINK: INCHIKEY OIRDTQYFTABQOQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000479; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107174.txt b/BAFG/MSBNK-BAFG-CSL2311107174.txt index ed3255f5a70..9285025013e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107174.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107174.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1ncnc2n(cnc12)C3OC(CO)C(O)C3O CH$IUPAC: InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13) CH$LINK: CAS 58-61-7 CH$LINK: INCHIKEY OIRDTQYFTABQOQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000479; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107175.txt b/BAFG/MSBNK-BAFG-CSL2311107175.txt index dfcf29dd91f..0479ebd4d42 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107175.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107175.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1ncnc2n(cnc12)C3OC(CO)C(O)C3O CH$IUPAC: InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13) CH$LINK: CAS 58-61-7 CH$LINK: INCHIKEY OIRDTQYFTABQOQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000479; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107176.txt b/BAFG/MSBNK-BAFG-CSL2311107176.txt index 0014317a23e..e52c168ac9e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107176.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107176.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1ncnc2n(cnc12)C3OC(CO)C(O)C3O CH$IUPAC: InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13) CH$LINK: CAS 58-61-7 CH$LINK: INCHIKEY OIRDTQYFTABQOQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000479; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107177.txt b/BAFG/MSBNK-BAFG-CSL2311107177.txt index b354f1e9ba0..8f0d5ad244c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107177.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107177.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1ncnc2n(cnc12)C3OC(CO)C(O)C3O CH$IUPAC: InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13) CH$LINK: CAS 58-61-7 CH$LINK: INCHIKEY OIRDTQYFTABQOQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000479; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107178.txt b/BAFG/MSBNK-BAFG-CSL2311107178.txt index c0ed8825c11..42ec180da07 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107178.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107178.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1ncnc2n(cnc12)C3OC(CO)C(O)C3O CH$IUPAC: InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13) CH$LINK: CAS 58-61-7 CH$LINK: INCHIKEY OIRDTQYFTABQOQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000479; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107179.txt b/BAFG/MSBNK-BAFG-CSL2311107179.txt index ebb52876ca6..11b50efcaa7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107179.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107179.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1ncnc2n(cnc12)C3OC(CO)C(O)C3O CH$IUPAC: InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13) CH$LINK: CAS 58-61-7 CH$LINK: INCHIKEY OIRDTQYFTABQOQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000479; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107180.txt b/BAFG/MSBNK-BAFG-CSL2311107180.txt index f249318adbf..8990b8ba2ff 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107180.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107180.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1ncnc2n(cnc12)C3OC(CO)C(O)C3O CH$IUPAC: InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13) CH$LINK: CAS 58-61-7 CH$LINK: INCHIKEY OIRDTQYFTABQOQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000479; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107181.txt b/BAFG/MSBNK-BAFG-CSL2311107181.txt index 1f81213f42c..e19cd4a2306 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107181.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107181.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1ncnc2n(cnc12)C3OC(CO)C(O)C3O CH$IUPAC: InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13) CH$LINK: CAS 58-61-7 CH$LINK: INCHIKEY OIRDTQYFTABQOQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000479; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107182.txt b/BAFG/MSBNK-BAFG-CSL2311107182.txt index a0eabe0a11e..a6d98d6a60d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107182.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107182.txt @@ -15,6 +15,7 @@ CH$SMILES: NCC1(CCCCC1)CC(O)=O CH$IUPAC: InChI=1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12) CH$LINK: CAS 60142-96-3 CH$LINK: INCHIKEY UGJMXCAKCUNAIE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107183.txt b/BAFG/MSBNK-BAFG-CSL2311107183.txt index b4a7e72ef42..1426aa60ee9 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107183.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107183.txt @@ -15,6 +15,7 @@ CH$SMILES: NCC1(CCCCC1)CC(O)=O CH$IUPAC: InChI=1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12) CH$LINK: CAS 60142-96-3 CH$LINK: INCHIKEY UGJMXCAKCUNAIE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107184.txt b/BAFG/MSBNK-BAFG-CSL2311107184.txt index 53d782f6b2f..504004500a8 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107184.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107184.txt @@ -15,6 +15,7 @@ CH$SMILES: NCC1(CCCCC1)CC(O)=O CH$IUPAC: InChI=1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12) CH$LINK: CAS 60142-96-3 CH$LINK: INCHIKEY UGJMXCAKCUNAIE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107185.txt b/BAFG/MSBNK-BAFG-CSL2311107185.txt index 0b3aadddb09..7b316fdcbec 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107185.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107185.txt @@ -15,6 +15,7 @@ CH$SMILES: NCC1(CCCCC1)CC(O)=O CH$IUPAC: InChI=1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12) CH$LINK: CAS 60142-96-3 CH$LINK: INCHIKEY UGJMXCAKCUNAIE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107186.txt b/BAFG/MSBNK-BAFG-CSL2311107186.txt index ceab53310b2..38f44940962 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107186.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107186.txt @@ -15,6 +15,7 @@ CH$SMILES: NCC1(CCCCC1)CC(O)=O CH$IUPAC: InChI=1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12) CH$LINK: CAS 60142-96-3 CH$LINK: INCHIKEY UGJMXCAKCUNAIE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107187.txt b/BAFG/MSBNK-BAFG-CSL2311107187.txt index c3613766c92..d23143550d7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107187.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107187.txt @@ -15,6 +15,7 @@ CH$SMILES: NCC1(CCCCC1)CC(O)=O CH$IUPAC: InChI=1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12) CH$LINK: CAS 60142-96-3 CH$LINK: INCHIKEY UGJMXCAKCUNAIE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107188.txt b/BAFG/MSBNK-BAFG-CSL2311107188.txt index b7e0b40aa1f..e993f5b661c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107188.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107188.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCc1nc(Cl)c(n1Cc2ccc(cc2)c3ccccc3c4n[nH]nn4)C(O)=O CH$IUPAC: InChI=1S/C22H21ClN6O2/c1-2-3-8-18-24-20(23)19(22(30)31)29(18)13-14-9-11-15(12-10-14)16-6-4-5-7-17(16)21-25-27-28-26-21/h4-7,9-12H,2-3,8,13H2,1H3,(H,30,31)(H,25,26,27,28) CH$LINK: CAS 124750-92-1 CH$LINK: INCHIKEY ZEUXAIYYDDCIRX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107189.txt b/BAFG/MSBNK-BAFG-CSL2311107189.txt index b78528d5ca5..a18f000acb1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107189.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107189.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCc1nc(Cl)c(n1Cc2ccc(cc2)c3ccccc3c4n[nH]nn4)C(O)=O CH$IUPAC: InChI=1S/C22H21ClN6O2/c1-2-3-8-18-24-20(23)19(22(30)31)29(18)13-14-9-11-15(12-10-14)16-6-4-5-7-17(16)21-25-27-28-26-21/h4-7,9-12H,2-3,8,13H2,1H3,(H,30,31)(H,25,26,27,28) CH$LINK: CAS 124750-92-1 CH$LINK: INCHIKEY ZEUXAIYYDDCIRX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107190.txt b/BAFG/MSBNK-BAFG-CSL2311107190.txt index 4d6744c2fea..7fd03988585 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107190.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107190.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCc1nc(Cl)c(n1Cc2ccc(cc2)c3ccccc3c4n[nH]nn4)C(O)=O CH$IUPAC: InChI=1S/C22H21ClN6O2/c1-2-3-8-18-24-20(23)19(22(30)31)29(18)13-14-9-11-15(12-10-14)16-6-4-5-7-17(16)21-25-27-28-26-21/h4-7,9-12H,2-3,8,13H2,1H3,(H,30,31)(H,25,26,27,28) CH$LINK: CAS 124750-92-1 CH$LINK: INCHIKEY ZEUXAIYYDDCIRX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107191.txt b/BAFG/MSBNK-BAFG-CSL2311107191.txt index 237d39f0030..7ad8aaad946 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107191.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107191.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCc1nc(Cl)c(n1Cc2ccc(cc2)c3ccccc3c4n[nH]nn4)C(O)=O CH$IUPAC: InChI=1S/C22H21ClN6O2/c1-2-3-8-18-24-20(23)19(22(30)31)29(18)13-14-9-11-15(12-10-14)16-6-4-5-7-17(16)21-25-27-28-26-21/h4-7,9-12H,2-3,8,13H2,1H3,(H,30,31)(H,25,26,27,28) CH$LINK: CAS 124750-92-1 CH$LINK: INCHIKEY ZEUXAIYYDDCIRX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107192.txt b/BAFG/MSBNK-BAFG-CSL2311107192.txt index f3f151521a9..76114d5da35 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107192.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107192.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCc1nc(Cl)c(n1Cc2ccc(cc2)c3ccccc3c4n[nH]nn4)C(O)=O CH$IUPAC: InChI=1S/C22H21ClN6O2/c1-2-3-8-18-24-20(23)19(22(30)31)29(18)13-14-9-11-15(12-10-14)16-6-4-5-7-17(16)21-25-27-28-26-21/h4-7,9-12H,2-3,8,13H2,1H3,(H,30,31)(H,25,26,27,28) CH$LINK: CAS 124750-92-1 CH$LINK: INCHIKEY ZEUXAIYYDDCIRX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107193.txt b/BAFG/MSBNK-BAFG-CSL2311107193.txt index 5e65fea2f0b..2cc574474e4 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107193.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107193.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCc1nc(Cl)c(n1Cc2ccc(cc2)c3ccccc3c4n[nH]nn4)C(O)=O CH$IUPAC: InChI=1S/C22H21ClN6O2/c1-2-3-8-18-24-20(23)19(22(30)31)29(18)13-14-9-11-15(12-10-14)16-6-4-5-7-17(16)21-25-27-28-26-21/h4-7,9-12H,2-3,8,13H2,1H3,(H,30,31)(H,25,26,27,28) CH$LINK: CAS 124750-92-1 CH$LINK: INCHIKEY ZEUXAIYYDDCIRX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107194.txt b/BAFG/MSBNK-BAFG-CSL2311107194.txt index 8e5d087c579..66e351d012a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107194.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107194.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCc1nc(Cl)c(n1Cc2ccc(cc2)c3ccccc3c4n[nH]nn4)C(O)=O CH$IUPAC: InChI=1S/C22H21ClN6O2/c1-2-3-8-18-24-20(23)19(22(30)31)29(18)13-14-9-11-15(12-10-14)16-6-4-5-7-17(16)21-25-27-28-26-21/h4-7,9-12H,2-3,8,13H2,1H3,(H,30,31)(H,25,26,27,28) CH$LINK: CAS 124750-92-1 CH$LINK: INCHIKEY ZEUXAIYYDDCIRX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107195.txt b/BAFG/MSBNK-BAFG-CSL2311107195.txt index ec2cc72dc40..9fbb3a59384 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107195.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107195.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCc1nc(Cl)c(n1Cc2ccc(cc2)c3ccccc3c4n[nH]nn4)C(O)=O CH$IUPAC: InChI=1S/C22H21ClN6O2/c1-2-3-8-18-24-20(23)19(22(30)31)29(18)13-14-9-11-15(12-10-14)16-6-4-5-7-17(16)21-25-27-28-26-21/h4-7,9-12H,2-3,8,13H2,1H3,(H,30,31)(H,25,26,27,28) CH$LINK: CAS 124750-92-1 CH$LINK: INCHIKEY ZEUXAIYYDDCIRX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107196.txt b/BAFG/MSBNK-BAFG-CSL2311107196.txt index 26b0e977a2a..e08ff2331f7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107196.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107196.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCc1nc(Cl)c(n1Cc2ccc(cc2)c3ccccc3c4n[nH]nn4)C(O)=O CH$IUPAC: InChI=1S/C22H21ClN6O2/c1-2-3-8-18-24-20(23)19(22(30)31)29(18)13-14-9-11-15(12-10-14)16-6-4-5-7-17(16)21-25-27-28-26-21/h4-7,9-12H,2-3,8,13H2,1H3,(H,30,31)(H,25,26,27,28) CH$LINK: CAS 124750-92-1 CH$LINK: INCHIKEY ZEUXAIYYDDCIRX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107197.txt b/BAFG/MSBNK-BAFG-CSL2311107197.txt index 136d6a417fa..49579d2ef6a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107197.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107197.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCc1nc(Cl)c(n1Cc2ccc(cc2)c3ccccc3c4n[nH]nn4)C(O)=O CH$IUPAC: InChI=1S/C22H21ClN6O2/c1-2-3-8-18-24-20(23)19(22(30)31)29(18)13-14-9-11-15(12-10-14)16-6-4-5-7-17(16)21-25-27-28-26-21/h4-7,9-12H,2-3,8,13H2,1H3,(H,30,31)(H,25,26,27,28) CH$LINK: CAS 124750-92-1 CH$LINK: INCHIKEY ZEUXAIYYDDCIRX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107198.txt b/BAFG/MSBNK-BAFG-CSL2311107198.txt index 7a6a5d88174..0c62f223e55 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107198.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107198.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCc1nc(Cl)c(n1Cc2ccc(cc2)c3ccccc3c4n[nH]nn4)C(O)=O CH$IUPAC: InChI=1S/C22H21ClN6O2/c1-2-3-8-18-24-20(23)19(22(30)31)29(18)13-14-9-11-15(12-10-14)16-6-4-5-7-17(16)21-25-27-28-26-21/h4-7,9-12H,2-3,8,13H2,1H3,(H,30,31)(H,25,26,27,28) CH$LINK: CAS 124750-92-1 CH$LINK: INCHIKEY ZEUXAIYYDDCIRX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107199.txt b/BAFG/MSBNK-BAFG-CSL2311107199.txt index ea42873ac7c..1f43d8b120e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107199.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107199.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCc1nc(Cl)c(n1Cc2ccc(cc2)c3ccccc3c4n[nH]nn4)C(O)=O CH$IUPAC: InChI=1S/C22H21ClN6O2/c1-2-3-8-18-24-20(23)19(22(30)31)29(18)13-14-9-11-15(12-10-14)16-6-4-5-7-17(16)21-25-27-28-26-21/h4-7,9-12H,2-3,8,13H2,1H3,(H,30,31)(H,25,26,27,28) CH$LINK: CAS 124750-92-1 CH$LINK: INCHIKEY ZEUXAIYYDDCIRX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107200.txt b/BAFG/MSBNK-BAFG-CSL2311107200.txt index 4ee151cba2c..5c1e562857d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107200.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107200.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCc1nc(Cl)c(n1Cc2ccc(cc2)c3ccccc3c4n[nH]nn4)C(O)=O CH$IUPAC: InChI=1S/C22H21ClN6O2/c1-2-3-8-18-24-20(23)19(22(30)31)29(18)13-14-9-11-15(12-10-14)16-6-4-5-7-17(16)21-25-27-28-26-21/h4-7,9-12H,2-3,8,13H2,1H3,(H,30,31)(H,25,26,27,28) CH$LINK: CAS 124750-92-1 CH$LINK: INCHIKEY ZEUXAIYYDDCIRX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107201.txt b/BAFG/MSBNK-BAFG-CSL2311107201.txt index 21a52583648..e8d18343219 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107201.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107201.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCc1nc(Cl)c(n1Cc2ccc(cc2)c3ccccc3c4n[nH]nn4)C(O)=O CH$IUPAC: InChI=1S/C22H21ClN6O2/c1-2-3-8-18-24-20(23)19(22(30)31)29(18)13-14-9-11-15(12-10-14)16-6-4-5-7-17(16)21-25-27-28-26-21/h4-7,9-12H,2-3,8,13H2,1H3,(H,30,31)(H,25,26,27,28) CH$LINK: CAS 124750-92-1 CH$LINK: INCHIKEY ZEUXAIYYDDCIRX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107202.txt b/BAFG/MSBNK-BAFG-CSL2311107202.txt index fa89935180e..72f7a071e99 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107202.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107202.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCc1nc(Cl)c(n1Cc2ccc(cc2)c3ccccc3c4n[nH]nn4)C(O)=O CH$IUPAC: InChI=1S/C22H21ClN6O2/c1-2-3-8-18-24-20(23)19(22(30)31)29(18)13-14-9-11-15(12-10-14)16-6-4-5-7-17(16)21-25-27-28-26-21/h4-7,9-12H,2-3,8,13H2,1H3,(H,30,31)(H,25,26,27,28) CH$LINK: CAS 124750-92-1 CH$LINK: INCHIKEY ZEUXAIYYDDCIRX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107203.txt b/BAFG/MSBNK-BAFG-CSL2311107203.txt index aa30c1be2eb..efaefd1e80f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107203.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107203.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCc1nc(Cl)c(n1Cc2ccc(cc2)c3ccccc3c4n[nH]nn4)C(O)=O CH$IUPAC: InChI=1S/C22H21ClN6O2/c1-2-3-8-18-24-20(23)19(22(30)31)29(18)13-14-9-11-15(12-10-14)16-6-4-5-7-17(16)21-25-27-28-26-21/h4-7,9-12H,2-3,8,13H2,1H3,(H,30,31)(H,25,26,27,28) CH$LINK: CAS 124750-92-1 CH$LINK: INCHIKEY ZEUXAIYYDDCIRX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107204.txt b/BAFG/MSBNK-BAFG-CSL2311107204.txt index 3077638620f..ddeeef67278 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107204.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107204.txt @@ -15,6 +15,7 @@ CH$SMILES: NC1=NC(=O)N(C=C1F)[C@@H]2CS[C@H](CO)O2 CH$IUPAC: InChI=1S/C8H10FN3O3S/c9-4-1-12(8(14)11-7(4)10)5-3-16-6(2-13)15-5/h1,5-6,13H,2-3H2,(H2,10,11,14)/t5-,6+/m0/s1 CH$LINK: CAS 143491-57-0 CH$LINK: INCHIKEY XQSPYNMVSIKCOC-NTSWFWBYSA-N +CH$LINK: ChemOnt CHEMONTID:0003746; Organic compounds; Nucleosides, nucleotides, and analogues; Nucleoside and nucleotide analogues; 3'-thia pyrimidine nucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107205.txt b/BAFG/MSBNK-BAFG-CSL2311107205.txt index 91bde703d7d..c9c11412592 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107205.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107205.txt @@ -15,6 +15,7 @@ CH$SMILES: NC1=NC(=O)N(C=C1F)[C@@H]2CS[C@H](CO)O2 CH$IUPAC: InChI=1S/C8H10FN3O3S/c9-4-1-12(8(14)11-7(4)10)5-3-16-6(2-13)15-5/h1,5-6,13H,2-3H2,(H2,10,11,14)/t5-,6+/m0/s1 CH$LINK: CAS 143491-57-0 CH$LINK: INCHIKEY XQSPYNMVSIKCOC-NTSWFWBYSA-N +CH$LINK: ChemOnt CHEMONTID:0003746; Organic compounds; Nucleosides, nucleotides, and analogues; Nucleoside and nucleotide analogues; 3'-thia pyrimidine nucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107206.txt b/BAFG/MSBNK-BAFG-CSL2311107206.txt index 66c129c02e6..36c3716431a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107206.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107206.txt @@ -15,6 +15,7 @@ CH$SMILES: NC1=NC(=O)N(C=C1F)[C@@H]2CS[C@H](CO)O2 CH$IUPAC: InChI=1S/C8H10FN3O3S/c9-4-1-12(8(14)11-7(4)10)5-3-16-6(2-13)15-5/h1,5-6,13H,2-3H2,(H2,10,11,14)/t5-,6+/m0/s1 CH$LINK: CAS 143491-57-0 CH$LINK: INCHIKEY XQSPYNMVSIKCOC-NTSWFWBYSA-N +CH$LINK: ChemOnt CHEMONTID:0003746; Organic compounds; Nucleosides, nucleotides, and analogues; Nucleoside and nucleotide analogues; 3'-thia pyrimidine nucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107207.txt b/BAFG/MSBNK-BAFG-CSL2311107207.txt index 7d96c09a35e..6789a6b2c4f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107207.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107207.txt @@ -15,6 +15,7 @@ CH$SMILES: NC1=NC(=O)N(C=C1F)[C@@H]2CS[C@H](CO)O2 CH$IUPAC: InChI=1S/C8H10FN3O3S/c9-4-1-12(8(14)11-7(4)10)5-3-16-6(2-13)15-5/h1,5-6,13H,2-3H2,(H2,10,11,14)/t5-,6+/m0/s1 CH$LINK: CAS 143491-57-0 CH$LINK: INCHIKEY XQSPYNMVSIKCOC-NTSWFWBYSA-N +CH$LINK: ChemOnt CHEMONTID:0003746; Organic compounds; Nucleosides, nucleotides, and analogues; Nucleoside and nucleotide analogues; 3'-thia pyrimidine nucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107208.txt b/BAFG/MSBNK-BAFG-CSL2311107208.txt index ec888fd2fc5..2084266cfdf 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107208.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107208.txt @@ -15,6 +15,7 @@ CH$SMILES: NC1=NC(=O)N(C=C1F)[C@@H]2CS[C@H](CO)O2 CH$IUPAC: InChI=1S/C8H10FN3O3S/c9-4-1-12(8(14)11-7(4)10)5-3-16-6(2-13)15-5/h1,5-6,13H,2-3H2,(H2,10,11,14)/t5-,6+/m0/s1 CH$LINK: CAS 143491-57-0 CH$LINK: INCHIKEY XQSPYNMVSIKCOC-NTSWFWBYSA-N +CH$LINK: ChemOnt CHEMONTID:0003746; Organic compounds; Nucleosides, nucleotides, and analogues; Nucleoside and nucleotide analogues; 3'-thia pyrimidine nucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107209.txt b/BAFG/MSBNK-BAFG-CSL2311107209.txt index 1ff7bb41edd..ef764b13770 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107209.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107209.txt @@ -15,6 +15,7 @@ CH$SMILES: NC1=NC(=O)N(C=C1F)[C@@H]2CS[C@H](CO)O2 CH$IUPAC: InChI=1S/C8H10FN3O3S/c9-4-1-12(8(14)11-7(4)10)5-3-16-6(2-13)15-5/h1,5-6,13H,2-3H2,(H2,10,11,14)/t5-,6+/m0/s1 CH$LINK: CAS 143491-57-0 CH$LINK: INCHIKEY XQSPYNMVSIKCOC-NTSWFWBYSA-N +CH$LINK: ChemOnt CHEMONTID:0003746; Organic compounds; Nucleosides, nucleotides, and analogues; Nucleoside and nucleotide analogues; 3'-thia pyrimidine nucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107210.txt b/BAFG/MSBNK-BAFG-CSL2311107210.txt index fa3b5a47031..2369b162fe6 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107210.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107210.txt @@ -15,6 +15,7 @@ CH$SMILES: NC1=NC(=O)N(C=C1F)[C@@H]2CS[C@H](CO)O2 CH$IUPAC: InChI=1S/C8H10FN3O3S/c9-4-1-12(8(14)11-7(4)10)5-3-16-6(2-13)15-5/h1,5-6,13H,2-3H2,(H2,10,11,14)/t5-,6+/m0/s1 CH$LINK: CAS 143491-57-0 CH$LINK: INCHIKEY XQSPYNMVSIKCOC-NTSWFWBYSA-N +CH$LINK: ChemOnt CHEMONTID:0003746; Organic compounds; Nucleosides, nucleotides, and analogues; Nucleoside and nucleotide analogues; 3'-thia pyrimidine nucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107211.txt b/BAFG/MSBNK-BAFG-CSL2311107211.txt index fdf1887eb90..98e77228739 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107211.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107211.txt @@ -15,6 +15,7 @@ CH$SMILES: NC1=NC(=O)N(C=C1F)[C@@H]2CS[C@H](CO)O2 CH$IUPAC: InChI=1S/C8H10FN3O3S/c9-4-1-12(8(14)11-7(4)10)5-3-16-6(2-13)15-5/h1,5-6,13H,2-3H2,(H2,10,11,14)/t5-,6+/m0/s1 CH$LINK: CAS 143491-57-0 CH$LINK: INCHIKEY XQSPYNMVSIKCOC-NTSWFWBYSA-N +CH$LINK: ChemOnt CHEMONTID:0003746; Organic compounds; Nucleosides, nucleotides, and analogues; Nucleoside and nucleotide analogues; 3'-thia pyrimidine nucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107212.txt b/BAFG/MSBNK-BAFG-CSL2311107212.txt index 1ac7788216c..b4fa133db8d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107212.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107212.txt @@ -15,6 +15,7 @@ CH$SMILES: NC1=NC(=O)N(C=C1F)[C@@H]2CS[C@H](CO)O2 CH$IUPAC: InChI=1S/C8H10FN3O3S/c9-4-1-12(8(14)11-7(4)10)5-3-16-6(2-13)15-5/h1,5-6,13H,2-3H2,(H2,10,11,14)/t5-,6+/m0/s1 CH$LINK: CAS 143491-57-0 CH$LINK: INCHIKEY XQSPYNMVSIKCOC-NTSWFWBYSA-N +CH$LINK: ChemOnt CHEMONTID:0003746; Organic compounds; Nucleosides, nucleotides, and analogues; Nucleoside and nucleotide analogues; 3'-thia pyrimidine nucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107213.txt b/BAFG/MSBNK-BAFG-CSL2311107213.txt index 13ce11ac33a..ad52562c3be 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107213.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107213.txt @@ -15,6 +15,7 @@ CH$SMILES: NC1=NC(=O)N(C=C1F)[C@@H]2CS[C@H](CO)O2 CH$IUPAC: InChI=1S/C8H10FN3O3S/c9-4-1-12(8(14)11-7(4)10)5-3-16-6(2-13)15-5/h1,5-6,13H,2-3H2,(H2,10,11,14)/t5-,6+/m0/s1 CH$LINK: CAS 143491-57-0 CH$LINK: INCHIKEY XQSPYNMVSIKCOC-NTSWFWBYSA-N +CH$LINK: ChemOnt CHEMONTID:0003746; Organic compounds; Nucleosides, nucleotides, and analogues; Nucleoside and nucleotide analogues; 3'-thia pyrimidine nucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107214.txt b/BAFG/MSBNK-BAFG-CSL2311107214.txt index 528615a1b92..2411a645b71 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107214.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107214.txt @@ -15,6 +15,7 @@ CH$SMILES: NC1=NC(=O)N(C=C1F)[C@@H]2CS[C@H](CO)O2 CH$IUPAC: InChI=1S/C8H10FN3O3S/c9-4-1-12(8(14)11-7(4)10)5-3-16-6(2-13)15-5/h1,5-6,13H,2-3H2,(H2,10,11,14)/t5-,6+/m0/s1 CH$LINK: CAS 143491-57-0 CH$LINK: INCHIKEY XQSPYNMVSIKCOC-NTSWFWBYSA-N +CH$LINK: ChemOnt CHEMONTID:0003746; Organic compounds; Nucleosides, nucleotides, and analogues; Nucleoside and nucleotide analogues; 3'-thia pyrimidine nucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107215.txt b/BAFG/MSBNK-BAFG-CSL2311107215.txt index 88ac81a144c..55d1c7b627e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107215.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107215.txt @@ -15,6 +15,7 @@ CH$SMILES: NC1=NC(=O)N(C=C1F)[C@@H]2CS[C@H](CO)O2 CH$IUPAC: InChI=1S/C8H10FN3O3S/c9-4-1-12(8(14)11-7(4)10)5-3-16-6(2-13)15-5/h1,5-6,13H,2-3H2,(H2,10,11,14)/t5-,6+/m0/s1 CH$LINK: CAS 143491-57-0 CH$LINK: INCHIKEY XQSPYNMVSIKCOC-NTSWFWBYSA-N +CH$LINK: ChemOnt CHEMONTID:0003746; Organic compounds; Nucleosides, nucleotides, and analogues; Nucleoside and nucleotide analogues; 3'-thia pyrimidine nucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107216.txt b/BAFG/MSBNK-BAFG-CSL2311107216.txt index 4612b722ce0..989ae4329ee 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107216.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107216.txt @@ -15,6 +15,7 @@ CH$SMILES: NC1=NC(=O)N(C=C1F)[C@@H]2CS[C@H](CO)O2 CH$IUPAC: InChI=1S/C8H10FN3O3S/c9-4-1-12(8(14)11-7(4)10)5-3-16-6(2-13)15-5/h1,5-6,13H,2-3H2,(H2,10,11,14)/t5-,6+/m0/s1 CH$LINK: CAS 143491-57-0 CH$LINK: INCHIKEY XQSPYNMVSIKCOC-NTSWFWBYSA-N +CH$LINK: ChemOnt CHEMONTID:0003746; Organic compounds; Nucleosides, nucleotides, and analogues; Nucleoside and nucleotide analogues; 3'-thia pyrimidine nucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107217.txt b/BAFG/MSBNK-BAFG-CSL2311107217.txt index e319925ac80..4f745a13169 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107217.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107217.txt @@ -15,6 +15,7 @@ CH$SMILES: NC1=NC(=O)N(C=C1F)[C@@H]2CS[C@H](CO)O2 CH$IUPAC: InChI=1S/C8H10FN3O3S/c9-4-1-12(8(14)11-7(4)10)5-3-16-6(2-13)15-5/h1,5-6,13H,2-3H2,(H2,10,11,14)/t5-,6+/m0/s1 CH$LINK: CAS 143491-57-0 CH$LINK: INCHIKEY XQSPYNMVSIKCOC-NTSWFWBYSA-N +CH$LINK: ChemOnt CHEMONTID:0003746; Organic compounds; Nucleosides, nucleotides, and analogues; Nucleoside and nucleotide analogues; 3'-thia pyrimidine nucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107218.txt b/BAFG/MSBNK-BAFG-CSL2311107218.txt index f8386439339..bfedec3ba62 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107218.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107218.txt @@ -15,6 +15,7 @@ CH$SMILES: NC1=NC(=O)N(C=C1F)[C@@H]2CS[C@H](CO)O2 CH$IUPAC: InChI=1S/C8H10FN3O3S/c9-4-1-12(8(14)11-7(4)10)5-3-16-6(2-13)15-5/h1,5-6,13H,2-3H2,(H2,10,11,14)/t5-,6+/m0/s1 CH$LINK: CAS 143491-57-0 CH$LINK: INCHIKEY XQSPYNMVSIKCOC-NTSWFWBYSA-N +CH$LINK: ChemOnt CHEMONTID:0003746; Organic compounds; Nucleosides, nucleotides, and analogues; Nucleoside and nucleotide analogues; 3'-thia pyrimidine nucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107219.txt b/BAFG/MSBNK-BAFG-CSL2311107219.txt index a1de99bbd64..6e173f2b943 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107219.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107219.txt @@ -15,6 +15,7 @@ CH$SMILES: NC1=NC(=O)N(C=C1F)[C@@H]2CS[C@H](CO)O2 CH$IUPAC: InChI=1S/C8H10FN3O3S/c9-4-1-12(8(14)11-7(4)10)5-3-16-6(2-13)15-5/h1,5-6,13H,2-3H2,(H2,10,11,14)/t5-,6+/m0/s1 CH$LINK: CAS 143491-57-0 CH$LINK: INCHIKEY XQSPYNMVSIKCOC-NTSWFWBYSA-N +CH$LINK: ChemOnt CHEMONTID:0003746; Organic compounds; Nucleosides, nucleotides, and analogues; Nucleoside and nucleotide analogues; 3'-thia pyrimidine nucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107220.txt b/BAFG/MSBNK-BAFG-CSL2311107220.txt index c4b87ad60bd..e2800600ebe 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107220.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107220.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=CC(=CC(=C1O)OC)CC2=CN=C(N=C2N)N CH$IUPAC: InChI=1S/C13H16N4O3/c1-19-9-4-7(5-10(20-2)11(9)18)3-8-6-16-13(15)17-12(8)14/h4-6,18H,3H2,1-2H3,(H4,14,15,16,17) CH$LINK: CAS 21253-58-7 CH$LINK: INCHIKEY HPOCGNHBIFZCAN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000190; Organic compounds; Benzenoids; Phenols; Methoxyphenols AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107221.txt b/BAFG/MSBNK-BAFG-CSL2311107221.txt index 1432b81d6c6..bca43f0e86f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107221.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107221.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=CC(=CC(=C1O)OC)CC2=CN=C(N=C2N)N CH$IUPAC: InChI=1S/C13H16N4O3/c1-19-9-4-7(5-10(20-2)11(9)18)3-8-6-16-13(15)17-12(8)14/h4-6,18H,3H2,1-2H3,(H4,14,15,16,17) CH$LINK: CAS 21253-58-7 CH$LINK: INCHIKEY HPOCGNHBIFZCAN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000190; Organic compounds; Benzenoids; Phenols; Methoxyphenols AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107222.txt b/BAFG/MSBNK-BAFG-CSL2311107222.txt index e7cfd37ae31..d243457474e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107222.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107222.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=CC(=CC(=C1O)OC)CC2=CN=C(N=C2N)N CH$IUPAC: InChI=1S/C13H16N4O3/c1-19-9-4-7(5-10(20-2)11(9)18)3-8-6-16-13(15)17-12(8)14/h4-6,18H,3H2,1-2H3,(H4,14,15,16,17) CH$LINK: CAS 21253-58-7 CH$LINK: INCHIKEY HPOCGNHBIFZCAN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000190; Organic compounds; Benzenoids; Phenols; Methoxyphenols AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107223.txt b/BAFG/MSBNK-BAFG-CSL2311107223.txt index 8cbb81fa9f2..9b24eedc9e9 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107223.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107223.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=CC(=CC(=C1O)OC)CC2=CN=C(N=C2N)N CH$IUPAC: InChI=1S/C13H16N4O3/c1-19-9-4-7(5-10(20-2)11(9)18)3-8-6-16-13(15)17-12(8)14/h4-6,18H,3H2,1-2H3,(H4,14,15,16,17) CH$LINK: CAS 21253-58-7 CH$LINK: INCHIKEY HPOCGNHBIFZCAN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000190; Organic compounds; Benzenoids; Phenols; Methoxyphenols AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107224.txt b/BAFG/MSBNK-BAFG-CSL2311107224.txt index 0a347ea82e7..7a223a8e543 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107224.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107224.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=CC(=CC(=C1O)OC)CC2=CN=C(N=C2N)N CH$IUPAC: InChI=1S/C13H16N4O3/c1-19-9-4-7(5-10(20-2)11(9)18)3-8-6-16-13(15)17-12(8)14/h4-6,18H,3H2,1-2H3,(H4,14,15,16,17) CH$LINK: CAS 21253-58-7 CH$LINK: INCHIKEY HPOCGNHBIFZCAN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000190; Organic compounds; Benzenoids; Phenols; Methoxyphenols AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107225.txt b/BAFG/MSBNK-BAFG-CSL2311107225.txt index 7acc950c73a..37e71319db1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107225.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107225.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=CC(=CC(=C1O)OC)CC2=CN=C(N=C2N)N CH$IUPAC: InChI=1S/C13H16N4O3/c1-19-9-4-7(5-10(20-2)11(9)18)3-8-6-16-13(15)17-12(8)14/h4-6,18H,3H2,1-2H3,(H4,14,15,16,17) CH$LINK: CAS 21253-58-7 CH$LINK: INCHIKEY HPOCGNHBIFZCAN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000190; Organic compounds; Benzenoids; Phenols; Methoxyphenols AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107226.txt b/BAFG/MSBNK-BAFG-CSL2311107226.txt index 0170a092673..0433c774b7c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107226.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107226.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=CC(=CC(=C1O)OC)CC2=CN=C(N=C2N)N CH$IUPAC: InChI=1S/C13H16N4O3/c1-19-9-4-7(5-10(20-2)11(9)18)3-8-6-16-13(15)17-12(8)14/h4-6,18H,3H2,1-2H3,(H4,14,15,16,17) CH$LINK: CAS 21253-58-7 CH$LINK: INCHIKEY HPOCGNHBIFZCAN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000190; Organic compounds; Benzenoids; Phenols; Methoxyphenols AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107227.txt b/BAFG/MSBNK-BAFG-CSL2311107227.txt index 2ccdb086720..5e080140a3d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107227.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107227.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=CC(=CC(=C1O)OC)CC2=CN=C(N=C2N)N CH$IUPAC: InChI=1S/C13H16N4O3/c1-19-9-4-7(5-10(20-2)11(9)18)3-8-6-16-13(15)17-12(8)14/h4-6,18H,3H2,1-2H3,(H4,14,15,16,17) CH$LINK: CAS 21253-58-7 CH$LINK: INCHIKEY HPOCGNHBIFZCAN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000190; Organic compounds; Benzenoids; Phenols; Methoxyphenols AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107228.txt b/BAFG/MSBNK-BAFG-CSL2311107228.txt index 86312aa8569..6709e2b4db8 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107228.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107228.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=CC(=CC(=C1O)OC)CC2=CN=C(N=C2N)N CH$IUPAC: InChI=1S/C13H16N4O3/c1-19-9-4-7(5-10(20-2)11(9)18)3-8-6-16-13(15)17-12(8)14/h4-6,18H,3H2,1-2H3,(H4,14,15,16,17) CH$LINK: CAS 21253-58-7 CH$LINK: INCHIKEY HPOCGNHBIFZCAN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000190; Organic compounds; Benzenoids; Phenols; Methoxyphenols AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107229.txt b/BAFG/MSBNK-BAFG-CSL2311107229.txt index 7a7d24732af..1d0b2001275 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107229.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107229.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=CC(=CC(=C1O)OC)CC2=CN=C(N=C2N)N CH$IUPAC: InChI=1S/C13H16N4O3/c1-19-9-4-7(5-10(20-2)11(9)18)3-8-6-16-13(15)17-12(8)14/h4-6,18H,3H2,1-2H3,(H4,14,15,16,17) CH$LINK: CAS 21253-58-7 CH$LINK: INCHIKEY HPOCGNHBIFZCAN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000190; Organic compounds; Benzenoids; Phenols; Methoxyphenols AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107230.txt b/BAFG/MSBNK-BAFG-CSL2311107230.txt index a41ed8d6a77..b9f95a897c0 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107230.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107230.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=CC(=CC(=C1O)OC)CC2=CN=C(N=C2N)N CH$IUPAC: InChI=1S/C13H16N4O3/c1-19-9-4-7(5-10(20-2)11(9)18)3-8-6-16-13(15)17-12(8)14/h4-6,18H,3H2,1-2H3,(H4,14,15,16,17) CH$LINK: CAS 21253-58-7 CH$LINK: INCHIKEY HPOCGNHBIFZCAN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000190; Organic compounds; Benzenoids; Phenols; Methoxyphenols AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107231.txt b/BAFG/MSBNK-BAFG-CSL2311107231.txt index ac70d9d391f..8d75b64a783 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107231.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107231.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=CC(=CC(=C1O)OC)CC2=CN=C(N=C2N)N CH$IUPAC: InChI=1S/C13H16N4O3/c1-19-9-4-7(5-10(20-2)11(9)18)3-8-6-16-13(15)17-12(8)14/h4-6,18H,3H2,1-2H3,(H4,14,15,16,17) CH$LINK: CAS 21253-58-7 CH$LINK: INCHIKEY HPOCGNHBIFZCAN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000190; Organic compounds; Benzenoids; Phenols; Methoxyphenols AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107232.txt b/BAFG/MSBNK-BAFG-CSL2311107232.txt index e7dea719e9f..c27672e454e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107232.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107232.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=CC(=CC(=C1O)OC)CC2=CN=C(N=C2N)N CH$IUPAC: InChI=1S/C13H16N4O3/c1-19-9-4-7(5-10(20-2)11(9)18)3-8-6-16-13(15)17-12(8)14/h4-6,18H,3H2,1-2H3,(H4,14,15,16,17) CH$LINK: CAS 21253-58-7 CH$LINK: INCHIKEY HPOCGNHBIFZCAN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000190; Organic compounds; Benzenoids; Phenols; Methoxyphenols AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107233.txt b/BAFG/MSBNK-BAFG-CSL2311107233.txt index 671f80f4fec..18b5ec6b101 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107233.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107233.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=CC(=CC(=C1O)OC)CC2=CN=C(N=C2N)N CH$IUPAC: InChI=1S/C13H16N4O3/c1-19-9-4-7(5-10(20-2)11(9)18)3-8-6-16-13(15)17-12(8)14/h4-6,18H,3H2,1-2H3,(H4,14,15,16,17) CH$LINK: CAS 21253-58-7 CH$LINK: INCHIKEY HPOCGNHBIFZCAN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000190; Organic compounds; Benzenoids; Phenols; Methoxyphenols AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107234.txt b/BAFG/MSBNK-BAFG-CSL2311107234.txt index b471e163346..4389e3d7152 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107234.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107234.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=CC(=CC(=C1O)OC)CC2=CN=C(N=C2N)N CH$IUPAC: InChI=1S/C13H16N4O3/c1-19-9-4-7(5-10(20-2)11(9)18)3-8-6-16-13(15)17-12(8)14/h4-6,18H,3H2,1-2H3,(H4,14,15,16,17) CH$LINK: CAS 21253-58-7 CH$LINK: INCHIKEY HPOCGNHBIFZCAN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000190; Organic compounds; Benzenoids; Phenols; Methoxyphenols AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107235.txt b/BAFG/MSBNK-BAFG-CSL2311107235.txt index adaa5c666ed..e7e585436d0 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107235.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107235.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=CC(=CC(=C1O)OC)CC2=CN=C(N=C2N)N CH$IUPAC: InChI=1S/C13H16N4O3/c1-19-9-4-7(5-10(20-2)11(9)18)3-8-6-16-13(15)17-12(8)14/h4-6,18H,3H2,1-2H3,(H4,14,15,16,17) CH$LINK: CAS 21253-58-7 CH$LINK: INCHIKEY HPOCGNHBIFZCAN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000190; Organic compounds; Benzenoids; Phenols; Methoxyphenols AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107236.txt b/BAFG/MSBNK-BAFG-CSL2311107236.txt index b4a2c230182..20cbecdf223 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107236.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107236.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOc1cc(CC(=O)N[C@@H](CC(C)C)c2ccccc2N3CCCCC3)ccc1C(O)=O CH$IUPAC: InChI=1S/C27H36N2O4/c1-4-33-25-17-20(12-13-22(25)27(31)32)18-26(30)28-23(16-19(2)3)21-10-6-7-11-24(21)29-14-8-5-9-15-29/h6-7,10-13,17,19,23H,4-5,8-9,14-16,18H2,1-3H3,(H,28,30)(H,31,32)/t23-/m0/s1 CH$LINK: CAS 135062-02-1 CH$LINK: INCHIKEY FAEKWTJYAYMJKF-QHCPKHFHSA-N +CH$LINK: ChemOnt CHEMONTID:0000303; Organic compounds; Organoheterocyclic compounds; Piperidines; Phenylpiperidines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107237.txt b/BAFG/MSBNK-BAFG-CSL2311107237.txt index d128d0ab1ec..d3a74d62d43 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107237.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107237.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOc1cc(CC(=O)N[C@@H](CC(C)C)c2ccccc2N3CCCCC3)ccc1C(O)=O CH$IUPAC: InChI=1S/C27H36N2O4/c1-4-33-25-17-20(12-13-22(25)27(31)32)18-26(30)28-23(16-19(2)3)21-10-6-7-11-24(21)29-14-8-5-9-15-29/h6-7,10-13,17,19,23H,4-5,8-9,14-16,18H2,1-3H3,(H,28,30)(H,31,32)/t23-/m0/s1 CH$LINK: CAS 135062-02-1 CH$LINK: INCHIKEY FAEKWTJYAYMJKF-QHCPKHFHSA-N +CH$LINK: ChemOnt CHEMONTID:0000303; Organic compounds; Organoheterocyclic compounds; Piperidines; Phenylpiperidines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107238.txt b/BAFG/MSBNK-BAFG-CSL2311107238.txt index 1b7b6debe8b..bcfca2e2b9d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107238.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107238.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOc1cc(CC(=O)N[C@@H](CC(C)C)c2ccccc2N3CCCCC3)ccc1C(O)=O CH$IUPAC: InChI=1S/C27H36N2O4/c1-4-33-25-17-20(12-13-22(25)27(31)32)18-26(30)28-23(16-19(2)3)21-10-6-7-11-24(21)29-14-8-5-9-15-29/h6-7,10-13,17,19,23H,4-5,8-9,14-16,18H2,1-3H3,(H,28,30)(H,31,32)/t23-/m0/s1 CH$LINK: CAS 135062-02-1 CH$LINK: INCHIKEY FAEKWTJYAYMJKF-QHCPKHFHSA-N +CH$LINK: ChemOnt CHEMONTID:0000303; Organic compounds; Organoheterocyclic compounds; Piperidines; Phenylpiperidines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107239.txt b/BAFG/MSBNK-BAFG-CSL2311107239.txt index 7ea75ee2494..fdf67c8fac6 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107239.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107239.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOc1cc(CC(=O)N[C@@H](CC(C)C)c2ccccc2N3CCCCC3)ccc1C(O)=O CH$IUPAC: InChI=1S/C27H36N2O4/c1-4-33-25-17-20(12-13-22(25)27(31)32)18-26(30)28-23(16-19(2)3)21-10-6-7-11-24(21)29-14-8-5-9-15-29/h6-7,10-13,17,19,23H,4-5,8-9,14-16,18H2,1-3H3,(H,28,30)(H,31,32)/t23-/m0/s1 CH$LINK: CAS 135062-02-1 CH$LINK: INCHIKEY FAEKWTJYAYMJKF-QHCPKHFHSA-N +CH$LINK: ChemOnt CHEMONTID:0000303; Organic compounds; Organoheterocyclic compounds; Piperidines; Phenylpiperidines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107240.txt b/BAFG/MSBNK-BAFG-CSL2311107240.txt index cc3cfb0a996..a840c280c66 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107240.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107240.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOc1cc(CC(=O)N[C@@H](CC(C)C)c2ccccc2N3CCCCC3)ccc1C(O)=O CH$IUPAC: InChI=1S/C27H36N2O4/c1-4-33-25-17-20(12-13-22(25)27(31)32)18-26(30)28-23(16-19(2)3)21-10-6-7-11-24(21)29-14-8-5-9-15-29/h6-7,10-13,17,19,23H,4-5,8-9,14-16,18H2,1-3H3,(H,28,30)(H,31,32)/t23-/m0/s1 CH$LINK: CAS 135062-02-1 CH$LINK: INCHIKEY FAEKWTJYAYMJKF-QHCPKHFHSA-N +CH$LINK: ChemOnt CHEMONTID:0000303; Organic compounds; Organoheterocyclic compounds; Piperidines; Phenylpiperidines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107241.txt b/BAFG/MSBNK-BAFG-CSL2311107241.txt index a42342efd18..666068edb4f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107241.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107241.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOc1cc(CC(=O)N[C@@H](CC(C)C)c2ccccc2N3CCCCC3)ccc1C(O)=O CH$IUPAC: InChI=1S/C27H36N2O4/c1-4-33-25-17-20(12-13-22(25)27(31)32)18-26(30)28-23(16-19(2)3)21-10-6-7-11-24(21)29-14-8-5-9-15-29/h6-7,10-13,17,19,23H,4-5,8-9,14-16,18H2,1-3H3,(H,28,30)(H,31,32)/t23-/m0/s1 CH$LINK: CAS 135062-02-1 CH$LINK: INCHIKEY FAEKWTJYAYMJKF-QHCPKHFHSA-N +CH$LINK: ChemOnt CHEMONTID:0000303; Organic compounds; Organoheterocyclic compounds; Piperidines; Phenylpiperidines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107242.txt b/BAFG/MSBNK-BAFG-CSL2311107242.txt index 3b401948619..dafe870d798 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107242.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107242.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOc1cc(CC(=O)N[C@@H](CC(C)C)c2ccccc2N3CCCCC3)ccc1C(O)=O CH$IUPAC: InChI=1S/C27H36N2O4/c1-4-33-25-17-20(12-13-22(25)27(31)32)18-26(30)28-23(16-19(2)3)21-10-6-7-11-24(21)29-14-8-5-9-15-29/h6-7,10-13,17,19,23H,4-5,8-9,14-16,18H2,1-3H3,(H,28,30)(H,31,32)/t23-/m0/s1 CH$LINK: CAS 135062-02-1 CH$LINK: INCHIKEY FAEKWTJYAYMJKF-QHCPKHFHSA-N +CH$LINK: ChemOnt CHEMONTID:0000303; Organic compounds; Organoheterocyclic compounds; Piperidines; Phenylpiperidines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107243.txt b/BAFG/MSBNK-BAFG-CSL2311107243.txt index e796d010115..f571cf11a75 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107243.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107243.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOc1cc(CC(=O)N[C@@H](CC(C)C)c2ccccc2N3CCCCC3)ccc1C(O)=O CH$IUPAC: InChI=1S/C27H36N2O4/c1-4-33-25-17-20(12-13-22(25)27(31)32)18-26(30)28-23(16-19(2)3)21-10-6-7-11-24(21)29-14-8-5-9-15-29/h6-7,10-13,17,19,23H,4-5,8-9,14-16,18H2,1-3H3,(H,28,30)(H,31,32)/t23-/m0/s1 CH$LINK: CAS 135062-02-1 CH$LINK: INCHIKEY FAEKWTJYAYMJKF-QHCPKHFHSA-N +CH$LINK: ChemOnt CHEMONTID:0000303; Organic compounds; Organoheterocyclic compounds; Piperidines; Phenylpiperidines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107244.txt b/BAFG/MSBNK-BAFG-CSL2311107244.txt index 2b8f5960db6..820e1649e3f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107244.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107244.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOc1cc(CC(=O)N[C@@H](CC(C)C)c2ccccc2N3CCCCC3)ccc1C(O)=O CH$IUPAC: InChI=1S/C27H36N2O4/c1-4-33-25-17-20(12-13-22(25)27(31)32)18-26(30)28-23(16-19(2)3)21-10-6-7-11-24(21)29-14-8-5-9-15-29/h6-7,10-13,17,19,23H,4-5,8-9,14-16,18H2,1-3H3,(H,28,30)(H,31,32)/t23-/m0/s1 CH$LINK: CAS 135062-02-1 CH$LINK: INCHIKEY FAEKWTJYAYMJKF-QHCPKHFHSA-N +CH$LINK: ChemOnt CHEMONTID:0000303; Organic compounds; Organoheterocyclic compounds; Piperidines; Phenylpiperidines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107245.txt b/BAFG/MSBNK-BAFG-CSL2311107245.txt index bfcec47887a..4ef006008cc 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107245.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107245.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOc1cc(CC(=O)N[C@@H](CC(C)C)c2ccccc2N3CCCCC3)ccc1C(O)=O CH$IUPAC: InChI=1S/C27H36N2O4/c1-4-33-25-17-20(12-13-22(25)27(31)32)18-26(30)28-23(16-19(2)3)21-10-6-7-11-24(21)29-14-8-5-9-15-29/h6-7,10-13,17,19,23H,4-5,8-9,14-16,18H2,1-3H3,(H,28,30)(H,31,32)/t23-/m0/s1 CH$LINK: CAS 135062-02-1 CH$LINK: INCHIKEY FAEKWTJYAYMJKF-QHCPKHFHSA-N +CH$LINK: ChemOnt CHEMONTID:0000303; Organic compounds; Organoheterocyclic compounds; Piperidines; Phenylpiperidines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107246.txt b/BAFG/MSBNK-BAFG-CSL2311107246.txt index 4e8d1888e11..f0894ac8f0e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107246.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107246.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOc1cc(CC(=O)N[C@@H](CC(C)C)c2ccccc2N3CCCCC3)ccc1C(O)=O CH$IUPAC: InChI=1S/C27H36N2O4/c1-4-33-25-17-20(12-13-22(25)27(31)32)18-26(30)28-23(16-19(2)3)21-10-6-7-11-24(21)29-14-8-5-9-15-29/h6-7,10-13,17,19,23H,4-5,8-9,14-16,18H2,1-3H3,(H,28,30)(H,31,32)/t23-/m0/s1 CH$LINK: CAS 135062-02-1 CH$LINK: INCHIKEY FAEKWTJYAYMJKF-QHCPKHFHSA-N +CH$LINK: ChemOnt CHEMONTID:0000303; Organic compounds; Organoheterocyclic compounds; Piperidines; Phenylpiperidines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107247.txt b/BAFG/MSBNK-BAFG-CSL2311107247.txt index e79001387da..09b8f1d3d69 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107247.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107247.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOc1cc(CC(=O)N[C@@H](CC(C)C)c2ccccc2N3CCCCC3)ccc1C(O)=O CH$IUPAC: InChI=1S/C27H36N2O4/c1-4-33-25-17-20(12-13-22(25)27(31)32)18-26(30)28-23(16-19(2)3)21-10-6-7-11-24(21)29-14-8-5-9-15-29/h6-7,10-13,17,19,23H,4-5,8-9,14-16,18H2,1-3H3,(H,28,30)(H,31,32)/t23-/m0/s1 CH$LINK: CAS 135062-02-1 CH$LINK: INCHIKEY FAEKWTJYAYMJKF-QHCPKHFHSA-N +CH$LINK: ChemOnt CHEMONTID:0000303; Organic compounds; Organoheterocyclic compounds; Piperidines; Phenylpiperidines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107248.txt b/BAFG/MSBNK-BAFG-CSL2311107248.txt index a47a2eb9794..0da42375cdc 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107248.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107248.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOc1cc(CC(=O)N[C@@H](CC(C)C)c2ccccc2N3CCCCC3)ccc1C(O)=O CH$IUPAC: InChI=1S/C27H36N2O4/c1-4-33-25-17-20(12-13-22(25)27(31)32)18-26(30)28-23(16-19(2)3)21-10-6-7-11-24(21)29-14-8-5-9-15-29/h6-7,10-13,17,19,23H,4-5,8-9,14-16,18H2,1-3H3,(H,28,30)(H,31,32)/t23-/m0/s1 CH$LINK: CAS 135062-02-1 CH$LINK: INCHIKEY FAEKWTJYAYMJKF-QHCPKHFHSA-N +CH$LINK: ChemOnt CHEMONTID:0000303; Organic compounds; Organoheterocyclic compounds; Piperidines; Phenylpiperidines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107249.txt b/BAFG/MSBNK-BAFG-CSL2311107249.txt index 9c192f5e9ed..addcd86caec 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107249.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107249.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOc1cc(CC(=O)N[C@@H](CC(C)C)c2ccccc2N3CCCCC3)ccc1C(O)=O CH$IUPAC: InChI=1S/C27H36N2O4/c1-4-33-25-17-20(12-13-22(25)27(31)32)18-26(30)28-23(16-19(2)3)21-10-6-7-11-24(21)29-14-8-5-9-15-29/h6-7,10-13,17,19,23H,4-5,8-9,14-16,18H2,1-3H3,(H,28,30)(H,31,32)/t23-/m0/s1 CH$LINK: CAS 135062-02-1 CH$LINK: INCHIKEY FAEKWTJYAYMJKF-QHCPKHFHSA-N +CH$LINK: ChemOnt CHEMONTID:0000303; Organic compounds; Organoheterocyclic compounds; Piperidines; Phenylpiperidines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107250.txt b/BAFG/MSBNK-BAFG-CSL2311107250.txt index 7b9bb31a27a..6340b563fc9 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107250.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107250.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOc1cc(CC(=O)N[C@@H](CC(C)C)c2ccccc2N3CCCCC3)ccc1C(O)=O CH$IUPAC: InChI=1S/C27H36N2O4/c1-4-33-25-17-20(12-13-22(25)27(31)32)18-26(30)28-23(16-19(2)3)21-10-6-7-11-24(21)29-14-8-5-9-15-29/h6-7,10-13,17,19,23H,4-5,8-9,14-16,18H2,1-3H3,(H,28,30)(H,31,32)/t23-/m0/s1 CH$LINK: CAS 135062-02-1 CH$LINK: INCHIKEY FAEKWTJYAYMJKF-QHCPKHFHSA-N +CH$LINK: ChemOnt CHEMONTID:0000303; Organic compounds; Organoheterocyclic compounds; Piperidines; Phenylpiperidines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107251.txt b/BAFG/MSBNK-BAFG-CSL2311107251.txt index 18a43db246c..83e3279af13 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107251.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107251.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOc1cc(CC(=O)N[C@@H](CC(C)C)c2ccccc2N3CCCCC3)ccc1C(O)=O CH$IUPAC: InChI=1S/C27H36N2O4/c1-4-33-25-17-20(12-13-22(25)27(31)32)18-26(30)28-23(16-19(2)3)21-10-6-7-11-24(21)29-14-8-5-9-15-29/h6-7,10-13,17,19,23H,4-5,8-9,14-16,18H2,1-3H3,(H,28,30)(H,31,32)/t23-/m0/s1 CH$LINK: CAS 135062-02-1 CH$LINK: INCHIKEY FAEKWTJYAYMJKF-QHCPKHFHSA-N +CH$LINK: ChemOnt CHEMONTID:0000303; Organic compounds; Organoheterocyclic compounds; Piperidines; Phenylpiperidines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107252.txt b/BAFG/MSBNK-BAFG-CSL2311107252.txt index 6d00193c198..18a94fceace 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107252.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107252.txt @@ -15,6 +15,7 @@ CH$SMILES: Clc1ccc(COC(Cn2ccnc2)c3ccc(Cl)cc3Cl)c(Cl)c1 CH$IUPAC: InChI=1S/C18H14Cl4N2O/c19-13-2-1-12(16(21)7-13)10-25-18(9-24-6-5-23-11-24)15-4-3-14(20)8-17(15)22/h1-8,11,18H,9-10H2 CH$LINK: CAS 22916-47-8 CH$LINK: INCHIKEY BYBLEWFAAKGYCD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002542; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzylethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107253.txt b/BAFG/MSBNK-BAFG-CSL2311107253.txt index 71126cab9d5..a941cd555e9 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107253.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107253.txt @@ -15,6 +15,7 @@ CH$SMILES: Clc1ccc(COC(Cn2ccnc2)c3ccc(Cl)cc3Cl)c(Cl)c1 CH$IUPAC: InChI=1S/C18H14Cl4N2O/c19-13-2-1-12(16(21)7-13)10-25-18(9-24-6-5-23-11-24)15-4-3-14(20)8-17(15)22/h1-8,11,18H,9-10H2 CH$LINK: CAS 22916-47-8 CH$LINK: INCHIKEY BYBLEWFAAKGYCD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002542; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzylethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107254.txt b/BAFG/MSBNK-BAFG-CSL2311107254.txt index 7083e12f68b..2e0190a7b5c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107254.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107254.txt @@ -15,6 +15,7 @@ CH$SMILES: Clc1ccc(COC(Cn2ccnc2)c3ccc(Cl)cc3Cl)c(Cl)c1 CH$IUPAC: InChI=1S/C18H14Cl4N2O/c19-13-2-1-12(16(21)7-13)10-25-18(9-24-6-5-23-11-24)15-4-3-14(20)8-17(15)22/h1-8,11,18H,9-10H2 CH$LINK: CAS 22916-47-8 CH$LINK: INCHIKEY BYBLEWFAAKGYCD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002542; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzylethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107255.txt b/BAFG/MSBNK-BAFG-CSL2311107255.txt index a1ab0b725d4..e6190285816 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107255.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107255.txt @@ -15,6 +15,7 @@ CH$SMILES: Clc1ccc(COC(Cn2ccnc2)c3ccc(Cl)cc3Cl)c(Cl)c1 CH$IUPAC: InChI=1S/C18H14Cl4N2O/c19-13-2-1-12(16(21)7-13)10-25-18(9-24-6-5-23-11-24)15-4-3-14(20)8-17(15)22/h1-8,11,18H,9-10H2 CH$LINK: CAS 22916-47-8 CH$LINK: INCHIKEY BYBLEWFAAKGYCD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002542; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzylethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107256.txt b/BAFG/MSBNK-BAFG-CSL2311107256.txt index c98c22e964d..fadf8890ed6 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107256.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107256.txt @@ -15,6 +15,7 @@ CH$SMILES: Clc1ccc(COC(Cn2ccnc2)c3ccc(Cl)cc3Cl)c(Cl)c1 CH$IUPAC: InChI=1S/C18H14Cl4N2O/c19-13-2-1-12(16(21)7-13)10-25-18(9-24-6-5-23-11-24)15-4-3-14(20)8-17(15)22/h1-8,11,18H,9-10H2 CH$LINK: CAS 22916-47-8 CH$LINK: INCHIKEY BYBLEWFAAKGYCD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002542; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzylethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107257.txt b/BAFG/MSBNK-BAFG-CSL2311107257.txt index 4d150e29677..9cd7034b3a5 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107257.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107257.txt @@ -15,6 +15,7 @@ CH$SMILES: Clc1ccc(COC(Cn2ccnc2)c3ccc(Cl)cc3Cl)c(Cl)c1 CH$IUPAC: InChI=1S/C18H14Cl4N2O/c19-13-2-1-12(16(21)7-13)10-25-18(9-24-6-5-23-11-24)15-4-3-14(20)8-17(15)22/h1-8,11,18H,9-10H2 CH$LINK: CAS 22916-47-8 CH$LINK: INCHIKEY BYBLEWFAAKGYCD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002542; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzylethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107258.txt b/BAFG/MSBNK-BAFG-CSL2311107258.txt index 4e586c69fcf..91ebe2d6d2a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107258.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107258.txt @@ -15,6 +15,7 @@ CH$SMILES: Clc1ccc(COC(Cn2ccnc2)c3ccc(Cl)cc3Cl)c(Cl)c1 CH$IUPAC: InChI=1S/C18H14Cl4N2O/c19-13-2-1-12(16(21)7-13)10-25-18(9-24-6-5-23-11-24)15-4-3-14(20)8-17(15)22/h1-8,11,18H,9-10H2 CH$LINK: CAS 22916-47-8 CH$LINK: INCHIKEY BYBLEWFAAKGYCD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002542; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzylethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107259.txt b/BAFG/MSBNK-BAFG-CSL2311107259.txt index f11f4801b74..237dff44c16 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107259.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107259.txt @@ -15,6 +15,7 @@ CH$SMILES: Clc1ccc(COC(Cn2ccnc2)c3ccc(Cl)cc3Cl)c(Cl)c1 CH$IUPAC: InChI=1S/C18H14Cl4N2O/c19-13-2-1-12(16(21)7-13)10-25-18(9-24-6-5-23-11-24)15-4-3-14(20)8-17(15)22/h1-8,11,18H,9-10H2 CH$LINK: CAS 22916-47-8 CH$LINK: INCHIKEY BYBLEWFAAKGYCD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002542; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzylethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107260.txt b/BAFG/MSBNK-BAFG-CSL2311107260.txt index a17c1017d05..41836695adc 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107260.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107260.txt @@ -15,6 +15,7 @@ CH$SMILES: Clc1ccc(COC(Cn2ccnc2)c3ccc(Cl)cc3Cl)c(Cl)c1 CH$IUPAC: InChI=1S/C18H14Cl4N2O/c19-13-2-1-12(16(21)7-13)10-25-18(9-24-6-5-23-11-24)15-4-3-14(20)8-17(15)22/h1-8,11,18H,9-10H2 CH$LINK: CAS 22916-47-8 CH$LINK: INCHIKEY BYBLEWFAAKGYCD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002542; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzylethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107261.txt b/BAFG/MSBNK-BAFG-CSL2311107261.txt index 69362b33a08..03279f237a2 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107261.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107261.txt @@ -15,6 +15,7 @@ CH$SMILES: Clc1ccc(COC(Cn2ccnc2)c3ccc(Cl)cc3Cl)c(Cl)c1 CH$IUPAC: InChI=1S/C18H14Cl4N2O/c19-13-2-1-12(16(21)7-13)10-25-18(9-24-6-5-23-11-24)15-4-3-14(20)8-17(15)22/h1-8,11,18H,9-10H2 CH$LINK: CAS 22916-47-8 CH$LINK: INCHIKEY BYBLEWFAAKGYCD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002542; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzylethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107262.txt b/BAFG/MSBNK-BAFG-CSL2311107262.txt index 8a9d7dd283e..a57fd772c50 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107262.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107262.txt @@ -15,6 +15,7 @@ CH$SMILES: Clc1ccc(COC(Cn2ccnc2)c3ccc(Cl)cc3Cl)c(Cl)c1 CH$IUPAC: InChI=1S/C18H14Cl4N2O/c19-13-2-1-12(16(21)7-13)10-25-18(9-24-6-5-23-11-24)15-4-3-14(20)8-17(15)22/h1-8,11,18H,9-10H2 CH$LINK: CAS 22916-47-8 CH$LINK: INCHIKEY BYBLEWFAAKGYCD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002542; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzylethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107263.txt b/BAFG/MSBNK-BAFG-CSL2311107263.txt index f28edbc5688..cc6d0037d39 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107263.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107263.txt @@ -15,6 +15,7 @@ CH$SMILES: Clc1ccc(COC(Cn2ccnc2)c3ccc(Cl)cc3Cl)c(Cl)c1 CH$IUPAC: InChI=1S/C18H14Cl4N2O/c19-13-2-1-12(16(21)7-13)10-25-18(9-24-6-5-23-11-24)15-4-3-14(20)8-17(15)22/h1-8,11,18H,9-10H2 CH$LINK: CAS 22916-47-8 CH$LINK: INCHIKEY BYBLEWFAAKGYCD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002542; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzylethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107264.txt b/BAFG/MSBNK-BAFG-CSL2311107264.txt index cc1d1268b5d..e8270196234 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107264.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107264.txt @@ -15,6 +15,7 @@ CH$SMILES: Clc1ccc(COC(Cn2ccnc2)c3ccc(Cl)cc3Cl)c(Cl)c1 CH$IUPAC: InChI=1S/C18H14Cl4N2O/c19-13-2-1-12(16(21)7-13)10-25-18(9-24-6-5-23-11-24)15-4-3-14(20)8-17(15)22/h1-8,11,18H,9-10H2 CH$LINK: CAS 22916-47-8 CH$LINK: INCHIKEY BYBLEWFAAKGYCD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002542; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzylethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107265.txt b/BAFG/MSBNK-BAFG-CSL2311107265.txt index a1bd8417c3c..b018fd5e4f4 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107265.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107265.txt @@ -15,6 +15,7 @@ CH$SMILES: Clc1ccc(COC(Cn2ccnc2)c3ccc(Cl)cc3Cl)c(Cl)c1 CH$IUPAC: InChI=1S/C18H14Cl4N2O/c19-13-2-1-12(16(21)7-13)10-25-18(9-24-6-5-23-11-24)15-4-3-14(20)8-17(15)22/h1-8,11,18H,9-10H2 CH$LINK: CAS 22916-47-8 CH$LINK: INCHIKEY BYBLEWFAAKGYCD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002542; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzylethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107266.txt b/BAFG/MSBNK-BAFG-CSL2311107266.txt index 2d99a6a6de5..935e59ada1b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107266.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107266.txt @@ -15,6 +15,7 @@ CH$SMILES: Clc1ccc(COC(Cn2ccnc2)c3ccc(Cl)cc3Cl)c(Cl)c1 CH$IUPAC: InChI=1S/C18H14Cl4N2O/c19-13-2-1-12(16(21)7-13)10-25-18(9-24-6-5-23-11-24)15-4-3-14(20)8-17(15)22/h1-8,11,18H,9-10H2 CH$LINK: CAS 22916-47-8 CH$LINK: INCHIKEY BYBLEWFAAKGYCD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002542; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzylethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107267.txt b/BAFG/MSBNK-BAFG-CSL2311107267.txt index 0f53f5b781d..328429ed775 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107267.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107267.txt @@ -15,6 +15,7 @@ CH$SMILES: Clc1ccc(COC(Cn2ccnc2)c3ccc(Cl)cc3Cl)c(Cl)c1 CH$IUPAC: InChI=1S/C18H14Cl4N2O/c19-13-2-1-12(16(21)7-13)10-25-18(9-24-6-5-23-11-24)15-4-3-14(20)8-17(15)22/h1-8,11,18H,9-10H2 CH$LINK: CAS 22916-47-8 CH$LINK: INCHIKEY BYBLEWFAAKGYCD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002542; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzylethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107268.txt b/BAFG/MSBNK-BAFG-CSL2311107268.txt index 308d4266ea0..dcac2e89903 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107268.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107268.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc(c(O)c1)C(=O)c2ccccc2O CH$IUPAC: InChI=1S/C14H12O4/c1-18-9-6-7-11(13(16)8-9)14(17)10-4-2-3-5-12(10)15/h2-8,15-16H,1H3 CH$LINK: CAS 131-53-3 CH$LINK: INCHIKEY MEZZCSHVIGVWFI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107269.txt b/BAFG/MSBNK-BAFG-CSL2311107269.txt index 08f453e3521..91dec2e2ec5 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107269.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107269.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc(c(O)c1)C(=O)c2ccccc2O CH$IUPAC: InChI=1S/C14H12O4/c1-18-9-6-7-11(13(16)8-9)14(17)10-4-2-3-5-12(10)15/h2-8,15-16H,1H3 CH$LINK: CAS 131-53-3 CH$LINK: INCHIKEY MEZZCSHVIGVWFI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107270.txt b/BAFG/MSBNK-BAFG-CSL2311107270.txt index 55ae7318339..501bed9cf2d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107270.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107270.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc(c(O)c1)C(=O)c2ccccc2O CH$IUPAC: InChI=1S/C14H12O4/c1-18-9-6-7-11(13(16)8-9)14(17)10-4-2-3-5-12(10)15/h2-8,15-16H,1H3 CH$LINK: CAS 131-53-3 CH$LINK: INCHIKEY MEZZCSHVIGVWFI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107271.txt b/BAFG/MSBNK-BAFG-CSL2311107271.txt index 4d4cb645765..77a3ea867a8 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107271.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107271.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc(c(O)c1)C(=O)c2ccccc2O CH$IUPAC: InChI=1S/C14H12O4/c1-18-9-6-7-11(13(16)8-9)14(17)10-4-2-3-5-12(10)15/h2-8,15-16H,1H3 CH$LINK: CAS 131-53-3 CH$LINK: INCHIKEY MEZZCSHVIGVWFI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107272.txt b/BAFG/MSBNK-BAFG-CSL2311107272.txt index 3f082912fff..13e82cd8cd7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107272.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107272.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc(c(O)c1)C(=O)c2ccccc2O CH$IUPAC: InChI=1S/C14H12O4/c1-18-9-6-7-11(13(16)8-9)14(17)10-4-2-3-5-12(10)15/h2-8,15-16H,1H3 CH$LINK: CAS 131-53-3 CH$LINK: INCHIKEY MEZZCSHVIGVWFI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107273.txt b/BAFG/MSBNK-BAFG-CSL2311107273.txt index c89faf0422a..08caa47df0d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107273.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107273.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc(c(O)c1)C(=O)c2ccccc2O CH$IUPAC: InChI=1S/C14H12O4/c1-18-9-6-7-11(13(16)8-9)14(17)10-4-2-3-5-12(10)15/h2-8,15-16H,1H3 CH$LINK: CAS 131-53-3 CH$LINK: INCHIKEY MEZZCSHVIGVWFI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107274.txt b/BAFG/MSBNK-BAFG-CSL2311107274.txt index d564d61b125..aae68fffcef 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107274.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107274.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc(c(O)c1)C(=O)c2ccccc2O CH$IUPAC: InChI=1S/C14H12O4/c1-18-9-6-7-11(13(16)8-9)14(17)10-4-2-3-5-12(10)15/h2-8,15-16H,1H3 CH$LINK: CAS 131-53-3 CH$LINK: INCHIKEY MEZZCSHVIGVWFI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107275.txt b/BAFG/MSBNK-BAFG-CSL2311107275.txt index 85d0347be2e..44df1cb5b20 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107275.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107275.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc(c(O)c1)C(=O)c2ccccc2O CH$IUPAC: InChI=1S/C14H12O4/c1-18-9-6-7-11(13(16)8-9)14(17)10-4-2-3-5-12(10)15/h2-8,15-16H,1H3 CH$LINK: CAS 131-53-3 CH$LINK: INCHIKEY MEZZCSHVIGVWFI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107276.txt b/BAFG/MSBNK-BAFG-CSL2311107276.txt index 03fa393ed1b..bfefeed0ea1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107276.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107276.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc(c(O)c1)C(=O)c2ccccc2O CH$IUPAC: InChI=1S/C14H12O4/c1-18-9-6-7-11(13(16)8-9)14(17)10-4-2-3-5-12(10)15/h2-8,15-16H,1H3 CH$LINK: CAS 131-53-3 CH$LINK: INCHIKEY MEZZCSHVIGVWFI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107277.txt b/BAFG/MSBNK-BAFG-CSL2311107277.txt index 036d5ffcebd..62365cd170c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107277.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107277.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc(c(O)c1)C(=O)c2ccccc2O CH$IUPAC: InChI=1S/C14H12O4/c1-18-9-6-7-11(13(16)8-9)14(17)10-4-2-3-5-12(10)15/h2-8,15-16H,1H3 CH$LINK: CAS 131-53-3 CH$LINK: INCHIKEY MEZZCSHVIGVWFI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107278.txt b/BAFG/MSBNK-BAFG-CSL2311107278.txt index 53e24dd4545..8924ffa4933 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107278.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107278.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc(c(O)c1)C(=O)c2ccccc2O CH$IUPAC: InChI=1S/C14H12O4/c1-18-9-6-7-11(13(16)8-9)14(17)10-4-2-3-5-12(10)15/h2-8,15-16H,1H3 CH$LINK: CAS 131-53-3 CH$LINK: INCHIKEY MEZZCSHVIGVWFI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107279.txt b/BAFG/MSBNK-BAFG-CSL2311107279.txt index abbaed77e30..f52cca9d1e9 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107279.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107279.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc(c(O)c1)C(=O)c2ccccc2O CH$IUPAC: InChI=1S/C14H12O4/c1-18-9-6-7-11(13(16)8-9)14(17)10-4-2-3-5-12(10)15/h2-8,15-16H,1H3 CH$LINK: CAS 131-53-3 CH$LINK: INCHIKEY MEZZCSHVIGVWFI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107280.txt b/BAFG/MSBNK-BAFG-CSL2311107280.txt index 0983fc8d330..70b64374508 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107280.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107280.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc(c(O)c1)C(=O)c2ccccc2O CH$IUPAC: InChI=1S/C14H12O4/c1-18-9-6-7-11(13(16)8-9)14(17)10-4-2-3-5-12(10)15/h2-8,15-16H,1H3 CH$LINK: CAS 131-53-3 CH$LINK: INCHIKEY MEZZCSHVIGVWFI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107281.txt b/BAFG/MSBNK-BAFG-CSL2311107281.txt index 6a58ee2ed2c..36687ec9519 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107281.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107281.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc(c(O)c1)C(=O)c2ccccc2O CH$IUPAC: InChI=1S/C14H12O4/c1-18-9-6-7-11(13(16)8-9)14(17)10-4-2-3-5-12(10)15/h2-8,15-16H,1H3 CH$LINK: CAS 131-53-3 CH$LINK: INCHIKEY MEZZCSHVIGVWFI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107282.txt b/BAFG/MSBNK-BAFG-CSL2311107282.txt index d640d39997f..4c49668f91a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107282.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107282.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc(c(O)c1)C(=O)c2ccccc2O CH$IUPAC: InChI=1S/C14H12O4/c1-18-9-6-7-11(13(16)8-9)14(17)10-4-2-3-5-12(10)15/h2-8,15-16H,1H3 CH$LINK: CAS 131-53-3 CH$LINK: INCHIKEY MEZZCSHVIGVWFI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107283.txt b/BAFG/MSBNK-BAFG-CSL2311107283.txt index 4dcee438aef..0aa4a495fb9 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107283.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107283.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc(c(O)c1)C(=O)c2ccccc2O CH$IUPAC: InChI=1S/C14H12O4/c1-18-9-6-7-11(13(16)8-9)14(17)10-4-2-3-5-12(10)15/h2-8,15-16H,1H3 CH$LINK: CAS 131-53-3 CH$LINK: INCHIKEY MEZZCSHVIGVWFI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107284.txt b/BAFG/MSBNK-BAFG-CSL2311107284.txt index 9b77c452d9b..bd14def2249 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107284.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107284.txt @@ -14,6 +14,7 @@ CH$EXACT_MASS: 269.0235 CH$SMILES: CN1N=C(C2=CC=CC(Cl)=C2Cl)C(N)=NC1=N CH$IUPAC: InChI=1S/C10H9Cl2N5/c1-17-10(14)15-9(13)8(16-17)5-3-2-4-6(11)7(5)12/h2-4H,1H3,(H3,13,14,15) CH$LINK: INCHIKEY ODYWNHAUROHCSD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107285.txt b/BAFG/MSBNK-BAFG-CSL2311107285.txt index 0fb9e017c62..d78306cf207 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107285.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107285.txt @@ -14,6 +14,7 @@ CH$EXACT_MASS: 269.0235 CH$SMILES: CN1N=C(C2=CC=CC(Cl)=C2Cl)C(N)=NC1=N CH$IUPAC: InChI=1S/C10H9Cl2N5/c1-17-10(14)15-9(13)8(16-17)5-3-2-4-6(11)7(5)12/h2-4H,1H3,(H3,13,14,15) CH$LINK: INCHIKEY ODYWNHAUROHCSD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107286.txt b/BAFG/MSBNK-BAFG-CSL2311107286.txt index 9f13a088bc2..175aff0db01 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107286.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107286.txt @@ -14,6 +14,7 @@ CH$EXACT_MASS: 269.0235 CH$SMILES: CN1N=C(C2=CC=CC(Cl)=C2Cl)C(N)=NC1=N CH$IUPAC: InChI=1S/C10H9Cl2N5/c1-17-10(14)15-9(13)8(16-17)5-3-2-4-6(11)7(5)12/h2-4H,1H3,(H3,13,14,15) CH$LINK: INCHIKEY ODYWNHAUROHCSD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107287.txt b/BAFG/MSBNK-BAFG-CSL2311107287.txt index 9ec6442c791..eb4b0ccaf05 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107287.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107287.txt @@ -14,6 +14,7 @@ CH$EXACT_MASS: 269.0235 CH$SMILES: CN1N=C(C2=CC=CC(Cl)=C2Cl)C(N)=NC1=N CH$IUPAC: InChI=1S/C10H9Cl2N5/c1-17-10(14)15-9(13)8(16-17)5-3-2-4-6(11)7(5)12/h2-4H,1H3,(H3,13,14,15) CH$LINK: INCHIKEY ODYWNHAUROHCSD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107288.txt b/BAFG/MSBNK-BAFG-CSL2311107288.txt index 78d318196d1..82e415eaca2 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107288.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107288.txt @@ -14,6 +14,7 @@ CH$EXACT_MASS: 269.0235 CH$SMILES: CN1N=C(C2=CC=CC(Cl)=C2Cl)C(N)=NC1=N CH$IUPAC: InChI=1S/C10H9Cl2N5/c1-17-10(14)15-9(13)8(16-17)5-3-2-4-6(11)7(5)12/h2-4H,1H3,(H3,13,14,15) CH$LINK: INCHIKEY ODYWNHAUROHCSD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107289.txt b/BAFG/MSBNK-BAFG-CSL2311107289.txt index c084da8efb2..74fd224347d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107289.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107289.txt @@ -14,6 +14,7 @@ CH$EXACT_MASS: 269.0235 CH$SMILES: CN1N=C(C2=CC=CC(Cl)=C2Cl)C(N)=NC1=N CH$IUPAC: InChI=1S/C10H9Cl2N5/c1-17-10(14)15-9(13)8(16-17)5-3-2-4-6(11)7(5)12/h2-4H,1H3,(H3,13,14,15) CH$LINK: INCHIKEY ODYWNHAUROHCSD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107290.txt b/BAFG/MSBNK-BAFG-CSL2311107290.txt index acd3d67d360..33d5b14dacf 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107290.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107290.txt @@ -14,6 +14,7 @@ CH$EXACT_MASS: 269.0235 CH$SMILES: CN1N=C(C2=CC=CC(Cl)=C2Cl)C(N)=NC1=N CH$IUPAC: InChI=1S/C10H9Cl2N5/c1-17-10(14)15-9(13)8(16-17)5-3-2-4-6(11)7(5)12/h2-4H,1H3,(H3,13,14,15) CH$LINK: INCHIKEY ODYWNHAUROHCSD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107291.txt b/BAFG/MSBNK-BAFG-CSL2311107291.txt index 488b9b6d4c9..1174ae9c83a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107291.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107291.txt @@ -14,6 +14,7 @@ CH$EXACT_MASS: 269.0235 CH$SMILES: CN1N=C(C2=CC=CC(Cl)=C2Cl)C(N)=NC1=N CH$IUPAC: InChI=1S/C10H9Cl2N5/c1-17-10(14)15-9(13)8(16-17)5-3-2-4-6(11)7(5)12/h2-4H,1H3,(H3,13,14,15) CH$LINK: INCHIKEY ODYWNHAUROHCSD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107292.txt b/BAFG/MSBNK-BAFG-CSL2311107292.txt index 8fe3f2bb99d..c32256e5cc4 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107292.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107292.txt @@ -14,6 +14,7 @@ CH$EXACT_MASS: 269.0235 CH$SMILES: CN1N=C(C2=CC=CC(Cl)=C2Cl)C(N)=NC1=N CH$IUPAC: InChI=1S/C10H9Cl2N5/c1-17-10(14)15-9(13)8(16-17)5-3-2-4-6(11)7(5)12/h2-4H,1H3,(H3,13,14,15) CH$LINK: INCHIKEY ODYWNHAUROHCSD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107293.txt b/BAFG/MSBNK-BAFG-CSL2311107293.txt index 22de9798f8e..e6f28be18ad 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107293.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107293.txt @@ -14,6 +14,7 @@ CH$EXACT_MASS: 269.0235 CH$SMILES: CN1N=C(C2=CC=CC(Cl)=C2Cl)C(N)=NC1=N CH$IUPAC: InChI=1S/C10H9Cl2N5/c1-17-10(14)15-9(13)8(16-17)5-3-2-4-6(11)7(5)12/h2-4H,1H3,(H3,13,14,15) CH$LINK: INCHIKEY ODYWNHAUROHCSD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107294.txt b/BAFG/MSBNK-BAFG-CSL2311107294.txt index 1b2574406da..161791c5f96 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107294.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107294.txt @@ -14,6 +14,7 @@ CH$EXACT_MASS: 269.0235 CH$SMILES: CN1N=C(C2=CC=CC(Cl)=C2Cl)C(N)=NC1=N CH$IUPAC: InChI=1S/C10H9Cl2N5/c1-17-10(14)15-9(13)8(16-17)5-3-2-4-6(11)7(5)12/h2-4H,1H3,(H3,13,14,15) CH$LINK: INCHIKEY ODYWNHAUROHCSD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107295.txt b/BAFG/MSBNK-BAFG-CSL2311107295.txt index 71dd29bd6b5..241317f2c46 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107295.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107295.txt @@ -14,6 +14,7 @@ CH$EXACT_MASS: 269.0235 CH$SMILES: CN1N=C(C2=CC=CC(Cl)=C2Cl)C(N)=NC1=N CH$IUPAC: InChI=1S/C10H9Cl2N5/c1-17-10(14)15-9(13)8(16-17)5-3-2-4-6(11)7(5)12/h2-4H,1H3,(H3,13,14,15) CH$LINK: INCHIKEY ODYWNHAUROHCSD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107296.txt b/BAFG/MSBNK-BAFG-CSL2311107296.txt index a378c39141a..3a804bc6d94 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107296.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107296.txt @@ -14,6 +14,7 @@ CH$EXACT_MASS: 269.0235 CH$SMILES: CN1N=C(C2=CC=CC(Cl)=C2Cl)C(N)=NC1=N CH$IUPAC: InChI=1S/C10H9Cl2N5/c1-17-10(14)15-9(13)8(16-17)5-3-2-4-6(11)7(5)12/h2-4H,1H3,(H3,13,14,15) CH$LINK: INCHIKEY ODYWNHAUROHCSD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107297.txt b/BAFG/MSBNK-BAFG-CSL2311107297.txt index dc074f824f9..b3e5a81c703 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107297.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107297.txt @@ -14,6 +14,7 @@ CH$EXACT_MASS: 269.0235 CH$SMILES: CN1N=C(C2=CC=CC(Cl)=C2Cl)C(N)=NC1=N CH$IUPAC: InChI=1S/C10H9Cl2N5/c1-17-10(14)15-9(13)8(16-17)5-3-2-4-6(11)7(5)12/h2-4H,1H3,(H3,13,14,15) CH$LINK: INCHIKEY ODYWNHAUROHCSD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107298.txt b/BAFG/MSBNK-BAFG-CSL2311107298.txt index 2be5b63da26..ca2db0b5ee3 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107298.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107298.txt @@ -14,6 +14,7 @@ CH$EXACT_MASS: 269.0235 CH$SMILES: CN1N=C(C2=CC=CC(Cl)=C2Cl)C(N)=NC1=N CH$IUPAC: InChI=1S/C10H9Cl2N5/c1-17-10(14)15-9(13)8(16-17)5-3-2-4-6(11)7(5)12/h2-4H,1H3,(H3,13,14,15) CH$LINK: INCHIKEY ODYWNHAUROHCSD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107299.txt b/BAFG/MSBNK-BAFG-CSL2311107299.txt index 3cb67ed70a5..88d2167685e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107299.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107299.txt @@ -14,6 +14,7 @@ CH$EXACT_MASS: 269.0235 CH$SMILES: CN1N=C(C2=CC=CC(Cl)=C2Cl)C(N)=NC1=N CH$IUPAC: InChI=1S/C10H9Cl2N5/c1-17-10(14)15-9(13)8(16-17)5-3-2-4-6(11)7(5)12/h2-4H,1H3,(H3,13,14,15) CH$LINK: INCHIKEY ODYWNHAUROHCSD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107300.txt b/BAFG/MSBNK-BAFG-CSL2311107300.txt index b2e616a05da..0b443f884d8 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107300.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107300.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(c(O)c1)C(=O)c2ccc(O)cc2O CH$IUPAC: InChI=1S/C13H10O5/c14-7-1-3-9(11(16)5-7)13(18)10-4-2-8(15)6-12(10)17/h1-6,14-17H CH$LINK: CAS 131-55-5 CH$LINK: INCHIKEY WXNRYSGJLQFHBR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107301.txt b/BAFG/MSBNK-BAFG-CSL2311107301.txt index 57f879edda8..4f98e8c152e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107301.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107301.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(c(O)c1)C(=O)c2ccc(O)cc2O CH$IUPAC: InChI=1S/C13H10O5/c14-7-1-3-9(11(16)5-7)13(18)10-4-2-8(15)6-12(10)17/h1-6,14-17H CH$LINK: CAS 131-55-5 CH$LINK: INCHIKEY WXNRYSGJLQFHBR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107302.txt b/BAFG/MSBNK-BAFG-CSL2311107302.txt index 961313c83e1..ef23b08d316 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107302.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107302.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(c(O)c1)C(=O)c2ccc(O)cc2O CH$IUPAC: InChI=1S/C13H10O5/c14-7-1-3-9(11(16)5-7)13(18)10-4-2-8(15)6-12(10)17/h1-6,14-17H CH$LINK: CAS 131-55-5 CH$LINK: INCHIKEY WXNRYSGJLQFHBR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107303.txt b/BAFG/MSBNK-BAFG-CSL2311107303.txt index a500e42c173..e0d88cd1b9d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107303.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107303.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(c(O)c1)C(=O)c2ccc(O)cc2O CH$IUPAC: InChI=1S/C13H10O5/c14-7-1-3-9(11(16)5-7)13(18)10-4-2-8(15)6-12(10)17/h1-6,14-17H CH$LINK: CAS 131-55-5 CH$LINK: INCHIKEY WXNRYSGJLQFHBR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107304.txt b/BAFG/MSBNK-BAFG-CSL2311107304.txt index dcb19a47089..c3d169b9282 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107304.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107304.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(c(O)c1)C(=O)c2ccc(O)cc2O CH$IUPAC: InChI=1S/C13H10O5/c14-7-1-3-9(11(16)5-7)13(18)10-4-2-8(15)6-12(10)17/h1-6,14-17H CH$LINK: CAS 131-55-5 CH$LINK: INCHIKEY WXNRYSGJLQFHBR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107305.txt b/BAFG/MSBNK-BAFG-CSL2311107305.txt index efde435bf13..8553ff48126 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107305.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107305.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(c(O)c1)C(=O)c2ccc(O)cc2O CH$IUPAC: InChI=1S/C13H10O5/c14-7-1-3-9(11(16)5-7)13(18)10-4-2-8(15)6-12(10)17/h1-6,14-17H CH$LINK: CAS 131-55-5 CH$LINK: INCHIKEY WXNRYSGJLQFHBR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107306.txt b/BAFG/MSBNK-BAFG-CSL2311107306.txt index 9671285640c..ed52b4e5a58 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107306.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107306.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(c(O)c1)C(=O)c2ccc(O)cc2O CH$IUPAC: InChI=1S/C13H10O5/c14-7-1-3-9(11(16)5-7)13(18)10-4-2-8(15)6-12(10)17/h1-6,14-17H CH$LINK: CAS 131-55-5 CH$LINK: INCHIKEY WXNRYSGJLQFHBR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107307.txt b/BAFG/MSBNK-BAFG-CSL2311107307.txt index 077dde6a5a8..d1032babe51 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107307.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107307.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(c(O)c1)C(=O)c2ccc(O)cc2O CH$IUPAC: InChI=1S/C13H10O5/c14-7-1-3-9(11(16)5-7)13(18)10-4-2-8(15)6-12(10)17/h1-6,14-17H CH$LINK: CAS 131-55-5 CH$LINK: INCHIKEY WXNRYSGJLQFHBR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107308.txt b/BAFG/MSBNK-BAFG-CSL2311107308.txt index 890569c6d6c..df1935893ba 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107308.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107308.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(c(O)c1)C(=O)c2ccc(O)cc2O CH$IUPAC: InChI=1S/C13H10O5/c14-7-1-3-9(11(16)5-7)13(18)10-4-2-8(15)6-12(10)17/h1-6,14-17H CH$LINK: CAS 131-55-5 CH$LINK: INCHIKEY WXNRYSGJLQFHBR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107309.txt b/BAFG/MSBNK-BAFG-CSL2311107309.txt index 71ffc7dda39..8401ca9379d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107309.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107309.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(c(O)c1)C(=O)c2ccc(O)cc2O CH$IUPAC: InChI=1S/C13H10O5/c14-7-1-3-9(11(16)5-7)13(18)10-4-2-8(15)6-12(10)17/h1-6,14-17H CH$LINK: CAS 131-55-5 CH$LINK: INCHIKEY WXNRYSGJLQFHBR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107310.txt b/BAFG/MSBNK-BAFG-CSL2311107310.txt index bdf9237948b..bbdc80709af 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107310.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107310.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(c(O)c1)C(=O)c2ccc(O)cc2O CH$IUPAC: InChI=1S/C13H10O5/c14-7-1-3-9(11(16)5-7)13(18)10-4-2-8(15)6-12(10)17/h1-6,14-17H CH$LINK: CAS 131-55-5 CH$LINK: INCHIKEY WXNRYSGJLQFHBR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107311.txt b/BAFG/MSBNK-BAFG-CSL2311107311.txt index f0b17bfcfb2..31f38068b76 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107311.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107311.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(c(O)c1)C(=O)c2ccc(O)cc2O CH$IUPAC: InChI=1S/C13H10O5/c14-7-1-3-9(11(16)5-7)13(18)10-4-2-8(15)6-12(10)17/h1-6,14-17H CH$LINK: CAS 131-55-5 CH$LINK: INCHIKEY WXNRYSGJLQFHBR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107312.txt b/BAFG/MSBNK-BAFG-CSL2311107312.txt index ce402e96053..320a4762f4f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107312.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107312.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(c(O)c1)C(=O)c2ccc(O)cc2O CH$IUPAC: InChI=1S/C13H10O5/c14-7-1-3-9(11(16)5-7)13(18)10-4-2-8(15)6-12(10)17/h1-6,14-17H CH$LINK: CAS 131-55-5 CH$LINK: INCHIKEY WXNRYSGJLQFHBR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107313.txt b/BAFG/MSBNK-BAFG-CSL2311107313.txt index 3693f4c105d..29d0bc44099 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107313.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107313.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1ccc(c(O)c1)C(=O)c2ccc(O)cc2O CH$IUPAC: InChI=1S/C13H10O5/c14-7-1-3-9(11(16)5-7)13(18)10-4-2-8(15)6-12(10)17/h1-6,14-17H CH$LINK: CAS 131-55-5 CH$LINK: INCHIKEY WXNRYSGJLQFHBR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107314.txt b/BAFG/MSBNK-BAFG-CSL2311107314.txt index 0186378a685..79e2bd03dc7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107314.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107314.txt @@ -15,6 +15,7 @@ CH$SMILES: Cn1cnc2N(C)C(=O)NC(=O)c12 CH$IUPAC: InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13) CH$LINK: CAS 83-67-0 CH$LINK: INCHIKEY YAPQBXQYLJRXSA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107315.txt b/BAFG/MSBNK-BAFG-CSL2311107315.txt index 658dd3279ba..a236314f4a5 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107315.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107315.txt @@ -15,6 +15,7 @@ CH$SMILES: Cn1cnc2N(C)C(=O)NC(=O)c12 CH$IUPAC: InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13) CH$LINK: CAS 83-67-0 CH$LINK: INCHIKEY YAPQBXQYLJRXSA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107316.txt b/BAFG/MSBNK-BAFG-CSL2311107316.txt index a4ec5e0044f..6dc8150797d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107316.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107316.txt @@ -15,6 +15,7 @@ CH$SMILES: Cn1cnc2N(C)C(=O)NC(=O)c12 CH$IUPAC: InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13) CH$LINK: CAS 83-67-0 CH$LINK: INCHIKEY YAPQBXQYLJRXSA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107317.txt b/BAFG/MSBNK-BAFG-CSL2311107317.txt index a3cfc346928..81093cb6539 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107317.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107317.txt @@ -15,6 +15,7 @@ CH$SMILES: Cn1cnc2N(C)C(=O)NC(=O)c12 CH$IUPAC: InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13) CH$LINK: CAS 83-67-0 CH$LINK: INCHIKEY YAPQBXQYLJRXSA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107318.txt b/BAFG/MSBNK-BAFG-CSL2311107318.txt index 1dcc4b3a8b1..a04fbb5848c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107318.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107318.txt @@ -15,6 +15,7 @@ CH$SMILES: Cn1cnc2N(C)C(=O)NC(=O)c12 CH$IUPAC: InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13) CH$LINK: CAS 83-67-0 CH$LINK: INCHIKEY YAPQBXQYLJRXSA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107319.txt b/BAFG/MSBNK-BAFG-CSL2311107319.txt index 589d136bf7f..d6fc7600d75 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107319.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107319.txt @@ -15,6 +15,7 @@ CH$SMILES: Cn1cnc2N(C)C(=O)NC(=O)c12 CH$IUPAC: InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13) CH$LINK: CAS 83-67-0 CH$LINK: INCHIKEY YAPQBXQYLJRXSA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107320.txt b/BAFG/MSBNK-BAFG-CSL2311107320.txt index f2f54dd9e98..7163d110996 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107320.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107320.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1ccc2n[nH]nc2c1 CH$IUPAC: InChI=1S/C7H7N3/c1-5-2-3-6-7(4-5)9-10-8-6/h2-4H,1H3,(H,8,9,10) CH$LINK: CAS 136-85-6 CH$LINK: INCHIKEY LRUDIIUSNGCQKF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000315; Organic compounds; Organoheterocyclic compounds; Benzotriazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107321.txt b/BAFG/MSBNK-BAFG-CSL2311107321.txt index f7dabf235b2..e8f8220facd 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107321.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107321.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1ccc2n[nH]nc2c1 CH$IUPAC: InChI=1S/C7H7N3/c1-5-2-3-6-7(4-5)9-10-8-6/h2-4H,1H3,(H,8,9,10) CH$LINK: CAS 136-85-6 CH$LINK: INCHIKEY LRUDIIUSNGCQKF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000315; Organic compounds; Organoheterocyclic compounds; Benzotriazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107322.txt b/BAFG/MSBNK-BAFG-CSL2311107322.txt index 22c5b0c503f..571d348e703 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107322.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107322.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1ccc2n[nH]nc2c1 CH$IUPAC: InChI=1S/C7H7N3/c1-5-2-3-6-7(4-5)9-10-8-6/h2-4H,1H3,(H,8,9,10) CH$LINK: CAS 136-85-6 CH$LINK: INCHIKEY LRUDIIUSNGCQKF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000315; Organic compounds; Organoheterocyclic compounds; Benzotriazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107323.txt b/BAFG/MSBNK-BAFG-CSL2311107323.txt index 553d5f05692..777e501ade4 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107323.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107323.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1ccc2n[nH]nc2c1 CH$IUPAC: InChI=1S/C7H7N3/c1-5-2-3-6-7(4-5)9-10-8-6/h2-4H,1H3,(H,8,9,10) CH$LINK: CAS 136-85-6 CH$LINK: INCHIKEY LRUDIIUSNGCQKF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000315; Organic compounds; Organoheterocyclic compounds; Benzotriazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107324.txt b/BAFG/MSBNK-BAFG-CSL2311107324.txt index 11244524a6b..3a8b81402ab 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107324.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107324.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1ccc2n[nH]nc2c1 CH$IUPAC: InChI=1S/C7H7N3/c1-5-2-3-6-7(4-5)9-10-8-6/h2-4H,1H3,(H,8,9,10) CH$LINK: CAS 136-85-6 CH$LINK: INCHIKEY LRUDIIUSNGCQKF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000315; Organic compounds; Organoheterocyclic compounds; Benzotriazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107325.txt b/BAFG/MSBNK-BAFG-CSL2311107325.txt index effc362d5ff..f2ecd1ce309 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107325.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107325.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1ccc2n[nH]nc2c1 CH$IUPAC: InChI=1S/C7H7N3/c1-5-2-3-6-7(4-5)9-10-8-6/h2-4H,1H3,(H,8,9,10) CH$LINK: CAS 136-85-6 CH$LINK: INCHIKEY LRUDIIUSNGCQKF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000315; Organic compounds; Organoheterocyclic compounds; Benzotriazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107326.txt b/BAFG/MSBNK-BAFG-CSL2311107326.txt index dcb395bf422..4da09ce56fa 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107326.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107326.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1ccc2n[nH]nc2c1 CH$IUPAC: InChI=1S/C7H7N3/c1-5-2-3-6-7(4-5)9-10-8-6/h2-4H,1H3,(H,8,9,10) CH$LINK: CAS 136-85-6 CH$LINK: INCHIKEY LRUDIIUSNGCQKF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000315; Organic compounds; Organoheterocyclic compounds; Benzotriazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107327.txt b/BAFG/MSBNK-BAFG-CSL2311107327.txt index d92b315b0a6..15a3a6c56a6 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107327.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107327.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1ccc2n[nH]nc2c1 CH$IUPAC: InChI=1S/C7H7N3/c1-5-2-3-6-7(4-5)9-10-8-6/h2-4H,1H3,(H,8,9,10) CH$LINK: CAS 136-85-6 CH$LINK: INCHIKEY LRUDIIUSNGCQKF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000315; Organic compounds; Organoheterocyclic compounds; Benzotriazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107328.txt b/BAFG/MSBNK-BAFG-CSL2311107328.txt index 83903577232..e0442a4dfa7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107328.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107328.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1ccc2n[nH]nc2c1 CH$IUPAC: InChI=1S/C7H7N3/c1-5-2-3-6-7(4-5)9-10-8-6/h2-4H,1H3,(H,8,9,10) CH$LINK: CAS 136-85-6 CH$LINK: INCHIKEY LRUDIIUSNGCQKF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000315; Organic compounds; Organoheterocyclic compounds; Benzotriazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107329.txt b/BAFG/MSBNK-BAFG-CSL2311107329.txt index 425f35b700d..b03553d3ccf 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107329.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107329.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1ccc2n[nH]nc2c1 CH$IUPAC: InChI=1S/C7H7N3/c1-5-2-3-6-7(4-5)9-10-8-6/h2-4H,1H3,(H,8,9,10) CH$LINK: CAS 136-85-6 CH$LINK: INCHIKEY LRUDIIUSNGCQKF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000315; Organic compounds; Organoheterocyclic compounds; Benzotriazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107330.txt b/BAFG/MSBNK-BAFG-CSL2311107330.txt index f050f65d9c5..83b98bef290 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107330.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107330.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1ccc2n[nH]nc2c1 CH$IUPAC: InChI=1S/C7H7N3/c1-5-2-3-6-7(4-5)9-10-8-6/h2-4H,1H3,(H,8,9,10) CH$LINK: CAS 136-85-6 CH$LINK: INCHIKEY LRUDIIUSNGCQKF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000315; Organic compounds; Organoheterocyclic compounds; Benzotriazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107331.txt b/BAFG/MSBNK-BAFG-CSL2311107331.txt index 06c5109e326..783fdb7f3f8 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107331.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107331.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1ccc2n[nH]nc2c1 CH$IUPAC: InChI=1S/C7H7N3/c1-5-2-3-6-7(4-5)9-10-8-6/h2-4H,1H3,(H,8,9,10) CH$LINK: CAS 136-85-6 CH$LINK: INCHIKEY LRUDIIUSNGCQKF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000315; Organic compounds; Organoheterocyclic compounds; Benzotriazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107332.txt b/BAFG/MSBNK-BAFG-CSL2311107332.txt index 05f37249fa1..5eaf691c4ff 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107332.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107332.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1ccc2n[nH]nc2c1 CH$IUPAC: InChI=1S/C7H7N3/c1-5-2-3-6-7(4-5)9-10-8-6/h2-4H,1H3,(H,8,9,10) CH$LINK: CAS 136-85-6 CH$LINK: INCHIKEY LRUDIIUSNGCQKF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000315; Organic compounds; Organoheterocyclic compounds; Benzotriazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107333.txt b/BAFG/MSBNK-BAFG-CSL2311107333.txt index 2fb3f7e7474..df17783a90c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107333.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107333.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1ccc2n[nH]nc2c1 CH$IUPAC: InChI=1S/C7H7N3/c1-5-2-3-6-7(4-5)9-10-8-6/h2-4H,1H3,(H,8,9,10) CH$LINK: CAS 136-85-6 CH$LINK: INCHIKEY LRUDIIUSNGCQKF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000315; Organic compounds; Organoheterocyclic compounds; Benzotriazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107334.txt b/BAFG/MSBNK-BAFG-CSL2311107334.txt index 7b057973dc8..e3628bfcbfa 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107334.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107334.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1ccc2n[nH]nc2c1 CH$IUPAC: InChI=1S/C7H7N3/c1-5-2-3-6-7(4-5)9-10-8-6/h2-4H,1H3,(H,8,9,10) CH$LINK: CAS 136-85-6 CH$LINK: INCHIKEY LRUDIIUSNGCQKF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000315; Organic compounds; Organoheterocyclic compounds; Benzotriazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107335.txt b/BAFG/MSBNK-BAFG-CSL2311107335.txt index b28325488f4..d864391221a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107335.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107335.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1ccc2n[nH]nc2c1 CH$IUPAC: InChI=1S/C7H7N3/c1-5-2-3-6-7(4-5)9-10-8-6/h2-4H,1H3,(H,8,9,10) CH$LINK: CAS 136-85-6 CH$LINK: INCHIKEY LRUDIIUSNGCQKF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000315; Organic compounds; Organoheterocyclic compounds; Benzotriazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107336.txt b/BAFG/MSBNK-BAFG-CSL2311107336.txt index 05490fb5e9b..bfed42f0b9d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107336.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107336.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=CC=C(C=C1)C(CN)C2(CCCCC2)O CH$IUPAC: InChI=1S/C15H23NO2/c1-18-13-7-5-12(6-8-13)14(11-16)15(17)9-3-2-4-10-15/h5-8,14,17H,2-4,9-11,16H2,1H3 CH$LINK: CAS 93413-77-5 CH$LINK: INCHIKEY SUQHIQRIIBKNOR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000138; Organic compounds; Benzenoids; Phenol ethers; Anisoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107337.txt b/BAFG/MSBNK-BAFG-CSL2311107337.txt index bab082bfc95..1806503e553 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107337.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107337.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=CC=C(C=C1)C(CN)C2(CCCCC2)O CH$IUPAC: InChI=1S/C15H23NO2/c1-18-13-7-5-12(6-8-13)14(11-16)15(17)9-3-2-4-10-15/h5-8,14,17H,2-4,9-11,16H2,1H3 CH$LINK: CAS 93413-77-5 CH$LINK: INCHIKEY SUQHIQRIIBKNOR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000138; Organic compounds; Benzenoids; Phenol ethers; Anisoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107338.txt b/BAFG/MSBNK-BAFG-CSL2311107338.txt index 95700b9f388..1c194dfd701 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107338.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107338.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=CC=C(C=C1)C(CN)C2(CCCCC2)O CH$IUPAC: InChI=1S/C15H23NO2/c1-18-13-7-5-12(6-8-13)14(11-16)15(17)9-3-2-4-10-15/h5-8,14,17H,2-4,9-11,16H2,1H3 CH$LINK: CAS 93413-77-5 CH$LINK: INCHIKEY SUQHIQRIIBKNOR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000138; Organic compounds; Benzenoids; Phenol ethers; Anisoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107339.txt b/BAFG/MSBNK-BAFG-CSL2311107339.txt index 9ef5b94d466..0c9fbbf2d7e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107339.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107339.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=CC=C(C=C1)C(CN)C2(CCCCC2)O CH$IUPAC: InChI=1S/C15H23NO2/c1-18-13-7-5-12(6-8-13)14(11-16)15(17)9-3-2-4-10-15/h5-8,14,17H,2-4,9-11,16H2,1H3 CH$LINK: CAS 93413-77-5 CH$LINK: INCHIKEY SUQHIQRIIBKNOR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000138; Organic compounds; Benzenoids; Phenol ethers; Anisoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107340.txt b/BAFG/MSBNK-BAFG-CSL2311107340.txt index 2bab24f7603..7bb1af858b0 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107340.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107340.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=CC=C(C=C1)C(CN)C2(CCCCC2)O CH$IUPAC: InChI=1S/C15H23NO2/c1-18-13-7-5-12(6-8-13)14(11-16)15(17)9-3-2-4-10-15/h5-8,14,17H,2-4,9-11,16H2,1H3 CH$LINK: CAS 93413-77-5 CH$LINK: INCHIKEY SUQHIQRIIBKNOR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000138; Organic compounds; Benzenoids; Phenol ethers; Anisoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107341.txt b/BAFG/MSBNK-BAFG-CSL2311107341.txt index 79cf77dfb1a..f3822ef5e8f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107341.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107341.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=CC=C(C=C1)C(CN)C2(CCCCC2)O CH$IUPAC: InChI=1S/C15H23NO2/c1-18-13-7-5-12(6-8-13)14(11-16)15(17)9-3-2-4-10-15/h5-8,14,17H,2-4,9-11,16H2,1H3 CH$LINK: CAS 93413-77-5 CH$LINK: INCHIKEY SUQHIQRIIBKNOR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000138; Organic compounds; Benzenoids; Phenol ethers; Anisoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107342.txt b/BAFG/MSBNK-BAFG-CSL2311107342.txt index 7f9e2a461d9..e6a5bbbce1d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107342.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107342.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=CC=C(C=C1)C(CN)C2(CCCCC2)O CH$IUPAC: InChI=1S/C15H23NO2/c1-18-13-7-5-12(6-8-13)14(11-16)15(17)9-3-2-4-10-15/h5-8,14,17H,2-4,9-11,16H2,1H3 CH$LINK: CAS 93413-77-5 CH$LINK: INCHIKEY SUQHIQRIIBKNOR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000138; Organic compounds; Benzenoids; Phenol ethers; Anisoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107343.txt b/BAFG/MSBNK-BAFG-CSL2311107343.txt index b9470c7f981..54bef46a240 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107343.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107343.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=CC=C(C=C1)C(CN)C2(CCCCC2)O CH$IUPAC: InChI=1S/C15H23NO2/c1-18-13-7-5-12(6-8-13)14(11-16)15(17)9-3-2-4-10-15/h5-8,14,17H,2-4,9-11,16H2,1H3 CH$LINK: CAS 93413-77-5 CH$LINK: INCHIKEY SUQHIQRIIBKNOR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000138; Organic compounds; Benzenoids; Phenol ethers; Anisoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107344.txt b/BAFG/MSBNK-BAFG-CSL2311107344.txt index 989845b806a..07bc31a177c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107344.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107344.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=CC=C(C=C1)C(CN)C2(CCCCC2)O CH$IUPAC: InChI=1S/C15H23NO2/c1-18-13-7-5-12(6-8-13)14(11-16)15(17)9-3-2-4-10-15/h5-8,14,17H,2-4,9-11,16H2,1H3 CH$LINK: CAS 93413-77-5 CH$LINK: INCHIKEY SUQHIQRIIBKNOR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000138; Organic compounds; Benzenoids; Phenol ethers; Anisoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107345.txt b/BAFG/MSBNK-BAFG-CSL2311107345.txt index bdd20182157..7aa6c705e44 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107345.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107345.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=CC=C(C=C1)C(CN)C2(CCCCC2)O CH$IUPAC: InChI=1S/C15H23NO2/c1-18-13-7-5-12(6-8-13)14(11-16)15(17)9-3-2-4-10-15/h5-8,14,17H,2-4,9-11,16H2,1H3 CH$LINK: CAS 93413-77-5 CH$LINK: INCHIKEY SUQHIQRIIBKNOR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000138; Organic compounds; Benzenoids; Phenol ethers; Anisoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107346.txt b/BAFG/MSBNK-BAFG-CSL2311107346.txt index c9a66ff6bf8..84dfb2455a4 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107346.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107346.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=CC=C(C=C1)C(CN)C2(CCCCC2)O CH$IUPAC: InChI=1S/C15H23NO2/c1-18-13-7-5-12(6-8-13)14(11-16)15(17)9-3-2-4-10-15/h5-8,14,17H,2-4,9-11,16H2,1H3 CH$LINK: CAS 93413-77-5 CH$LINK: INCHIKEY SUQHIQRIIBKNOR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000138; Organic compounds; Benzenoids; Phenol ethers; Anisoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107347.txt b/BAFG/MSBNK-BAFG-CSL2311107347.txt index 38cdfc7a32a..a596dd94df5 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107347.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107347.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=CC=C(C=C1)C(CN)C2(CCCCC2)O CH$IUPAC: InChI=1S/C15H23NO2/c1-18-13-7-5-12(6-8-13)14(11-16)15(17)9-3-2-4-10-15/h5-8,14,17H,2-4,9-11,16H2,1H3 CH$LINK: CAS 93413-77-5 CH$LINK: INCHIKEY SUQHIQRIIBKNOR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000138; Organic compounds; Benzenoids; Phenol ethers; Anisoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107348.txt b/BAFG/MSBNK-BAFG-CSL2311107348.txt index 5f181fe46bf..1c7d03a2afd 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107348.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107348.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=CC=C(C=C1)C(CN)C2(CCCCC2)O CH$IUPAC: InChI=1S/C15H23NO2/c1-18-13-7-5-12(6-8-13)14(11-16)15(17)9-3-2-4-10-15/h5-8,14,17H,2-4,9-11,16H2,1H3 CH$LINK: CAS 93413-77-5 CH$LINK: INCHIKEY SUQHIQRIIBKNOR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000138; Organic compounds; Benzenoids; Phenol ethers; Anisoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107349.txt b/BAFG/MSBNK-BAFG-CSL2311107349.txt index 8cac07b4782..bad3ce9692e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107349.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107349.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=CC=C(C=C1)C(CN)C2(CCCCC2)O CH$IUPAC: InChI=1S/C15H23NO2/c1-18-13-7-5-12(6-8-13)14(11-16)15(17)9-3-2-4-10-15/h5-8,14,17H,2-4,9-11,16H2,1H3 CH$LINK: CAS 93413-77-5 CH$LINK: INCHIKEY SUQHIQRIIBKNOR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000138; Organic compounds; Benzenoids; Phenol ethers; Anisoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107350.txt b/BAFG/MSBNK-BAFG-CSL2311107350.txt index 1c5eb9bbf06..9787bb5c631 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107350.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107350.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=CC=C(C=C1)C(CN)C2(CCCCC2)O CH$IUPAC: InChI=1S/C15H23NO2/c1-18-13-7-5-12(6-8-13)14(11-16)15(17)9-3-2-4-10-15/h5-8,14,17H,2-4,9-11,16H2,1H3 CH$LINK: CAS 93413-77-5 CH$LINK: INCHIKEY SUQHIQRIIBKNOR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000138; Organic compounds; Benzenoids; Phenol ethers; Anisoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107351.txt b/BAFG/MSBNK-BAFG-CSL2311107351.txt index 72270adf7cd..a6de0a04061 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107351.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107351.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=CC=C(C=C1)C(CN)C2(CCCCC2)O CH$IUPAC: InChI=1S/C15H23NO2/c1-18-13-7-5-12(6-8-13)14(11-16)15(17)9-3-2-4-10-15/h5-8,14,17H,2-4,9-11,16H2,1H3 CH$LINK: CAS 93413-77-5 CH$LINK: INCHIKEY SUQHIQRIIBKNOR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000138; Organic compounds; Benzenoids; Phenol ethers; Anisoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107352.txt b/BAFG/MSBNK-BAFG-CSL2311107352.txt index 7ada8960898..bd7f717c2ab 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107352.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107352.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1N(C(=O)C=C1C)c2ccccc2 CH$IUPAC: InChI=1S/C11H12N2O/c1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3 CH$LINK: CAS 60-80-0 CH$LINK: INCHIKEY VEQOALNAAJBPNY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000087; Organic compounds; Organoheterocyclic compounds; Azoles; Pyrazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107353.txt b/BAFG/MSBNK-BAFG-CSL2311107353.txt index c7bf629ddc7..95a004cb5d6 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107353.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107353.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1N(C(=O)C=C1C)c2ccccc2 CH$IUPAC: InChI=1S/C11H12N2O/c1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3 CH$LINK: CAS 60-80-0 CH$LINK: INCHIKEY VEQOALNAAJBPNY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000087; Organic compounds; Organoheterocyclic compounds; Azoles; Pyrazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107354.txt b/BAFG/MSBNK-BAFG-CSL2311107354.txt index 8a3ac5d5bfa..e9f2837210f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107354.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107354.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1N(C(=O)C=C1C)c2ccccc2 CH$IUPAC: InChI=1S/C11H12N2O/c1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3 CH$LINK: CAS 60-80-0 CH$LINK: INCHIKEY VEQOALNAAJBPNY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000087; Organic compounds; Organoheterocyclic compounds; Azoles; Pyrazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107355.txt b/BAFG/MSBNK-BAFG-CSL2311107355.txt index 504fce0c8a4..04853f9b2b1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107355.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107355.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1N(C(=O)C=C1C)c2ccccc2 CH$IUPAC: InChI=1S/C11H12N2O/c1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3 CH$LINK: CAS 60-80-0 CH$LINK: INCHIKEY VEQOALNAAJBPNY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000087; Organic compounds; Organoheterocyclic compounds; Azoles; Pyrazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107356.txt b/BAFG/MSBNK-BAFG-CSL2311107356.txt index 452f21fa31f..77ae61a6287 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107356.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107356.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1N(C(=O)C=C1C)c2ccccc2 CH$IUPAC: InChI=1S/C11H12N2O/c1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3 CH$LINK: CAS 60-80-0 CH$LINK: INCHIKEY VEQOALNAAJBPNY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000087; Organic compounds; Organoheterocyclic compounds; Azoles; Pyrazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107357.txt b/BAFG/MSBNK-BAFG-CSL2311107357.txt index f8b60acef9b..a0f78dd38a0 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107357.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107357.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1N(C(=O)C=C1C)c2ccccc2 CH$IUPAC: InChI=1S/C11H12N2O/c1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3 CH$LINK: CAS 60-80-0 CH$LINK: INCHIKEY VEQOALNAAJBPNY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000087; Organic compounds; Organoheterocyclic compounds; Azoles; Pyrazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107358.txt b/BAFG/MSBNK-BAFG-CSL2311107358.txt index b60b7a30bfc..5d45b4b3b09 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107358.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107358.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1N(C(=O)C=C1C)c2ccccc2 CH$IUPAC: InChI=1S/C11H12N2O/c1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3 CH$LINK: CAS 60-80-0 CH$LINK: INCHIKEY VEQOALNAAJBPNY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000087; Organic compounds; Organoheterocyclic compounds; Azoles; Pyrazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107359.txt b/BAFG/MSBNK-BAFG-CSL2311107359.txt index 5f8f198fb4c..4592407c12c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107359.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107359.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1N(C(=O)C=C1C)c2ccccc2 CH$IUPAC: InChI=1S/C11H12N2O/c1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3 CH$LINK: CAS 60-80-0 CH$LINK: INCHIKEY VEQOALNAAJBPNY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000087; Organic compounds; Organoheterocyclic compounds; Azoles; Pyrazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107360.txt b/BAFG/MSBNK-BAFG-CSL2311107360.txt index 08bbbeff663..6c04fcbb3c7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107360.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107360.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1N(C(=O)C=C1C)c2ccccc2 CH$IUPAC: InChI=1S/C11H12N2O/c1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3 CH$LINK: CAS 60-80-0 CH$LINK: INCHIKEY VEQOALNAAJBPNY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000087; Organic compounds; Organoheterocyclic compounds; Azoles; Pyrazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107361.txt b/BAFG/MSBNK-BAFG-CSL2311107361.txt index 18f489f2710..d1fc1c02f64 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107361.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107361.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1N(C(=O)C=C1C)c2ccccc2 CH$IUPAC: InChI=1S/C11H12N2O/c1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3 CH$LINK: CAS 60-80-0 CH$LINK: INCHIKEY VEQOALNAAJBPNY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000087; Organic compounds; Organoheterocyclic compounds; Azoles; Pyrazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107362.txt b/BAFG/MSBNK-BAFG-CSL2311107362.txt index 44d30320708..0eec3910ddd 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107362.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107362.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1N(C(=O)C=C1C)c2ccccc2 CH$IUPAC: InChI=1S/C11H12N2O/c1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3 CH$LINK: CAS 60-80-0 CH$LINK: INCHIKEY VEQOALNAAJBPNY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000087; Organic compounds; Organoheterocyclic compounds; Azoles; Pyrazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107363.txt b/BAFG/MSBNK-BAFG-CSL2311107363.txt index 420913c532f..791bffbda1c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107363.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107363.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1N(C(=O)C=C1C)c2ccccc2 CH$IUPAC: InChI=1S/C11H12N2O/c1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3 CH$LINK: CAS 60-80-0 CH$LINK: INCHIKEY VEQOALNAAJBPNY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000087; Organic compounds; Organoheterocyclic compounds; Azoles; Pyrazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107364.txt b/BAFG/MSBNK-BAFG-CSL2311107364.txt index 440450062a0..c8d9634c0af 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107364.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107364.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1N(C(=O)C=C1C)c2ccccc2 CH$IUPAC: InChI=1S/C11H12N2O/c1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3 CH$LINK: CAS 60-80-0 CH$LINK: INCHIKEY VEQOALNAAJBPNY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000087; Organic compounds; Organoheterocyclic compounds; Azoles; Pyrazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107365.txt b/BAFG/MSBNK-BAFG-CSL2311107365.txt index d20135f43aa..f94be10484a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107365.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107365.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1N(C(=O)C=C1C)c2ccccc2 CH$IUPAC: InChI=1S/C11H12N2O/c1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3 CH$LINK: CAS 60-80-0 CH$LINK: INCHIKEY VEQOALNAAJBPNY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000087; Organic compounds; Organoheterocyclic compounds; Azoles; Pyrazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107366.txt b/BAFG/MSBNK-BAFG-CSL2311107366.txt index 86695418914..2ecc1c20ff5 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107366.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107366.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1N(C(=O)C=C1C)c2ccccc2 CH$IUPAC: InChI=1S/C11H12N2O/c1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3 CH$LINK: CAS 60-80-0 CH$LINK: INCHIKEY VEQOALNAAJBPNY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000087; Organic compounds; Organoheterocyclic compounds; Azoles; Pyrazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107367.txt b/BAFG/MSBNK-BAFG-CSL2311107367.txt index 28abdbb6c8f..6bdf4b7762a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107367.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107367.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1N(C(=O)C=C1C)c2ccccc2 CH$IUPAC: InChI=1S/C11H12N2O/c1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3 CH$LINK: CAS 60-80-0 CH$LINK: INCHIKEY VEQOALNAAJBPNY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000087; Organic compounds; Organoheterocyclic compounds; Azoles; Pyrazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107368.txt b/BAFG/MSBNK-BAFG-CSL2311107368.txt index e8ebd930277..7942056edec 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107368.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107368.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C(=C1)[C@@H]2[C@@](O2)(CN3C=NC=N3)C4=CC=C(C=C4)F)Cl CH$IUPAC: InChI=1S/C17H13ClFN3O/c18-15-4-2-1-3-14(15)16-17(23-16,9-22-11-20-10-21-22)12-5-7-13(19)8-6-12/h1-8,10-11,16H,9H2/t16-,17-/m1/s1 CH$LINK: CAS 133855-98-8 CH$LINK: INCHIKEY ZMYFCFLJBGAQRS-IAGOWNOFSA-N +CH$LINK: ChemOnt CHEMONTID:0000253; Organic compounds; Phenylpropanoids and polyketides; Stilbenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107369.txt b/BAFG/MSBNK-BAFG-CSL2311107369.txt index 8ea9249ac97..e23d3db0371 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107369.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107369.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C(=C1)[C@@H]2[C@@](O2)(CN3C=NC=N3)C4=CC=C(C=C4)F)Cl CH$IUPAC: InChI=1S/C17H13ClFN3O/c18-15-4-2-1-3-14(15)16-17(23-16,9-22-11-20-10-21-22)12-5-7-13(19)8-6-12/h1-8,10-11,16H,9H2/t16-,17-/m1/s1 CH$LINK: CAS 133855-98-8 CH$LINK: INCHIKEY ZMYFCFLJBGAQRS-IAGOWNOFSA-N +CH$LINK: ChemOnt CHEMONTID:0000253; Organic compounds; Phenylpropanoids and polyketides; Stilbenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107370.txt b/BAFG/MSBNK-BAFG-CSL2311107370.txt index 0557ec95eef..35c68d4432c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107370.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107370.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C(=C1)[C@@H]2[C@@](O2)(CN3C=NC=N3)C4=CC=C(C=C4)F)Cl CH$IUPAC: InChI=1S/C17H13ClFN3O/c18-15-4-2-1-3-14(15)16-17(23-16,9-22-11-20-10-21-22)12-5-7-13(19)8-6-12/h1-8,10-11,16H,9H2/t16-,17-/m1/s1 CH$LINK: CAS 133855-98-8 CH$LINK: INCHIKEY ZMYFCFLJBGAQRS-IAGOWNOFSA-N +CH$LINK: ChemOnt CHEMONTID:0000253; Organic compounds; Phenylpropanoids and polyketides; Stilbenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107371.txt b/BAFG/MSBNK-BAFG-CSL2311107371.txt index ba546cf28d4..e5076b8717c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107371.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107371.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C(=C1)[C@@H]2[C@@](O2)(CN3C=NC=N3)C4=CC=C(C=C4)F)Cl CH$IUPAC: InChI=1S/C17H13ClFN3O/c18-15-4-2-1-3-14(15)16-17(23-16,9-22-11-20-10-21-22)12-5-7-13(19)8-6-12/h1-8,10-11,16H,9H2/t16-,17-/m1/s1 CH$LINK: CAS 133855-98-8 CH$LINK: INCHIKEY ZMYFCFLJBGAQRS-IAGOWNOFSA-N +CH$LINK: ChemOnt CHEMONTID:0000253; Organic compounds; Phenylpropanoids and polyketides; Stilbenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107372.txt b/BAFG/MSBNK-BAFG-CSL2311107372.txt index ab151c28188..5722c55f89f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107372.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107372.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C(=C1)[C@@H]2[C@@](O2)(CN3C=NC=N3)C4=CC=C(C=C4)F)Cl CH$IUPAC: InChI=1S/C17H13ClFN3O/c18-15-4-2-1-3-14(15)16-17(23-16,9-22-11-20-10-21-22)12-5-7-13(19)8-6-12/h1-8,10-11,16H,9H2/t16-,17-/m1/s1 CH$LINK: CAS 133855-98-8 CH$LINK: INCHIKEY ZMYFCFLJBGAQRS-IAGOWNOFSA-N +CH$LINK: ChemOnt CHEMONTID:0000253; Organic compounds; Phenylpropanoids and polyketides; Stilbenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107373.txt b/BAFG/MSBNK-BAFG-CSL2311107373.txt index 4a71887940f..faffdaa438f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107373.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107373.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C(=C1)[C@@H]2[C@@](O2)(CN3C=NC=N3)C4=CC=C(C=C4)F)Cl CH$IUPAC: InChI=1S/C17H13ClFN3O/c18-15-4-2-1-3-14(15)16-17(23-16,9-22-11-20-10-21-22)12-5-7-13(19)8-6-12/h1-8,10-11,16H,9H2/t16-,17-/m1/s1 CH$LINK: CAS 133855-98-8 CH$LINK: INCHIKEY ZMYFCFLJBGAQRS-IAGOWNOFSA-N +CH$LINK: ChemOnt CHEMONTID:0000253; Organic compounds; Phenylpropanoids and polyketides; Stilbenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107374.txt b/BAFG/MSBNK-BAFG-CSL2311107374.txt index 341d6b12e98..83c8008f7c9 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107374.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107374.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C(=C1)[C@@H]2[C@@](O2)(CN3C=NC=N3)C4=CC=C(C=C4)F)Cl CH$IUPAC: InChI=1S/C17H13ClFN3O/c18-15-4-2-1-3-14(15)16-17(23-16,9-22-11-20-10-21-22)12-5-7-13(19)8-6-12/h1-8,10-11,16H,9H2/t16-,17-/m1/s1 CH$LINK: CAS 133855-98-8 CH$LINK: INCHIKEY ZMYFCFLJBGAQRS-IAGOWNOFSA-N +CH$LINK: ChemOnt CHEMONTID:0000253; Organic compounds; Phenylpropanoids and polyketides; Stilbenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107375.txt b/BAFG/MSBNK-BAFG-CSL2311107375.txt index 85c53f8fa81..27994d49ed3 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107375.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107375.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C(=C1)[C@@H]2[C@@](O2)(CN3C=NC=N3)C4=CC=C(C=C4)F)Cl CH$IUPAC: InChI=1S/C17H13ClFN3O/c18-15-4-2-1-3-14(15)16-17(23-16,9-22-11-20-10-21-22)12-5-7-13(19)8-6-12/h1-8,10-11,16H,9H2/t16-,17-/m1/s1 CH$LINK: CAS 133855-98-8 CH$LINK: INCHIKEY ZMYFCFLJBGAQRS-IAGOWNOFSA-N +CH$LINK: ChemOnt CHEMONTID:0000253; Organic compounds; Phenylpropanoids and polyketides; Stilbenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107376.txt b/BAFG/MSBNK-BAFG-CSL2311107376.txt index e50acf24070..bb21a82872c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107376.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107376.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C(=C1)[C@@H]2[C@@](O2)(CN3C=NC=N3)C4=CC=C(C=C4)F)Cl CH$IUPAC: InChI=1S/C17H13ClFN3O/c18-15-4-2-1-3-14(15)16-17(23-16,9-22-11-20-10-21-22)12-5-7-13(19)8-6-12/h1-8,10-11,16H,9H2/t16-,17-/m1/s1 CH$LINK: CAS 133855-98-8 CH$LINK: INCHIKEY ZMYFCFLJBGAQRS-IAGOWNOFSA-N +CH$LINK: ChemOnt CHEMONTID:0000253; Organic compounds; Phenylpropanoids and polyketides; Stilbenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107377.txt b/BAFG/MSBNK-BAFG-CSL2311107377.txt index 1ef9e139819..958460a3b26 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107377.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107377.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C(=C1)[C@@H]2[C@@](O2)(CN3C=NC=N3)C4=CC=C(C=C4)F)Cl CH$IUPAC: InChI=1S/C17H13ClFN3O/c18-15-4-2-1-3-14(15)16-17(23-16,9-22-11-20-10-21-22)12-5-7-13(19)8-6-12/h1-8,10-11,16H,9H2/t16-,17-/m1/s1 CH$LINK: CAS 133855-98-8 CH$LINK: INCHIKEY ZMYFCFLJBGAQRS-IAGOWNOFSA-N +CH$LINK: ChemOnt CHEMONTID:0000253; Organic compounds; Phenylpropanoids and polyketides; Stilbenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107378.txt b/BAFG/MSBNK-BAFG-CSL2311107378.txt index 62e91877030..04844901bdc 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107378.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107378.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C(=C1)[C@@H]2[C@@](O2)(CN3C=NC=N3)C4=CC=C(C=C4)F)Cl CH$IUPAC: InChI=1S/C17H13ClFN3O/c18-15-4-2-1-3-14(15)16-17(23-16,9-22-11-20-10-21-22)12-5-7-13(19)8-6-12/h1-8,10-11,16H,9H2/t16-,17-/m1/s1 CH$LINK: CAS 133855-98-8 CH$LINK: INCHIKEY ZMYFCFLJBGAQRS-IAGOWNOFSA-N +CH$LINK: ChemOnt CHEMONTID:0000253; Organic compounds; Phenylpropanoids and polyketides; Stilbenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107379.txt b/BAFG/MSBNK-BAFG-CSL2311107379.txt index b2dc6d68a28..9405ed46843 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107379.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107379.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C(=C1)[C@@H]2[C@@](O2)(CN3C=NC=N3)C4=CC=C(C=C4)F)Cl CH$IUPAC: InChI=1S/C17H13ClFN3O/c18-15-4-2-1-3-14(15)16-17(23-16,9-22-11-20-10-21-22)12-5-7-13(19)8-6-12/h1-8,10-11,16H,9H2/t16-,17-/m1/s1 CH$LINK: CAS 133855-98-8 CH$LINK: INCHIKEY ZMYFCFLJBGAQRS-IAGOWNOFSA-N +CH$LINK: ChemOnt CHEMONTID:0000253; Organic compounds; Phenylpropanoids and polyketides; Stilbenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107380.txt b/BAFG/MSBNK-BAFG-CSL2311107380.txt index 9e0f17273d4..c0e1b739b92 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107380.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107380.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C(=C1)[C@@H]2[C@@](O2)(CN3C=NC=N3)C4=CC=C(C=C4)F)Cl CH$IUPAC: InChI=1S/C17H13ClFN3O/c18-15-4-2-1-3-14(15)16-17(23-16,9-22-11-20-10-21-22)12-5-7-13(19)8-6-12/h1-8,10-11,16H,9H2/t16-,17-/m1/s1 CH$LINK: CAS 133855-98-8 CH$LINK: INCHIKEY ZMYFCFLJBGAQRS-IAGOWNOFSA-N +CH$LINK: ChemOnt CHEMONTID:0000253; Organic compounds; Phenylpropanoids and polyketides; Stilbenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107381.txt b/BAFG/MSBNK-BAFG-CSL2311107381.txt index db8b72dcf3c..7d418f90fd5 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107381.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107381.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C(=C1)[C@@H]2[C@@](O2)(CN3C=NC=N3)C4=CC=C(C=C4)F)Cl CH$IUPAC: InChI=1S/C17H13ClFN3O/c18-15-4-2-1-3-14(15)16-17(23-16,9-22-11-20-10-21-22)12-5-7-13(19)8-6-12/h1-8,10-11,16H,9H2/t16-,17-/m1/s1 CH$LINK: CAS 133855-98-8 CH$LINK: INCHIKEY ZMYFCFLJBGAQRS-IAGOWNOFSA-N +CH$LINK: ChemOnt CHEMONTID:0000253; Organic compounds; Phenylpropanoids and polyketides; Stilbenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107382.txt b/BAFG/MSBNK-BAFG-CSL2311107382.txt index 23af7c59bf0..a8d09af7f75 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107382.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107382.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C(=C1)[C@@H]2[C@@](O2)(CN3C=NC=N3)C4=CC=C(C=C4)F)Cl CH$IUPAC: InChI=1S/C17H13ClFN3O/c18-15-4-2-1-3-14(15)16-17(23-16,9-22-11-20-10-21-22)12-5-7-13(19)8-6-12/h1-8,10-11,16H,9H2/t16-,17-/m1/s1 CH$LINK: CAS 133855-98-8 CH$LINK: INCHIKEY ZMYFCFLJBGAQRS-IAGOWNOFSA-N +CH$LINK: ChemOnt CHEMONTID:0000253; Organic compounds; Phenylpropanoids and polyketides; Stilbenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107383.txt b/BAFG/MSBNK-BAFG-CSL2311107383.txt index fe69e0f8c51..fe844960d8c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107383.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107383.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C(=C1)[C@@H]2[C@@](O2)(CN3C=NC=N3)C4=CC=C(C=C4)F)Cl CH$IUPAC: InChI=1S/C17H13ClFN3O/c18-15-4-2-1-3-14(15)16-17(23-16,9-22-11-20-10-21-22)12-5-7-13(19)8-6-12/h1-8,10-11,16H,9H2/t16-,17-/m1/s1 CH$LINK: CAS 133855-98-8 CH$LINK: INCHIKEY ZMYFCFLJBGAQRS-IAGOWNOFSA-N +CH$LINK: ChemOnt CHEMONTID:0000253; Organic compounds; Phenylpropanoids and polyketides; Stilbenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107384.txt b/BAFG/MSBNK-BAFG-CSL2311107384.txt index e5e3feb5a95..a3d661182d1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107384.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107384.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)CCCC1(OCc2cc(ccc12)C#N)c3ccc(F)cc3 CH$IUPAC: InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3 CH$LINK: CAS 59729-33-8 CH$LINK: INCHIKEY WSEQXVZVJXJVFP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000014; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylbutylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107385.txt b/BAFG/MSBNK-BAFG-CSL2311107385.txt index 15453c5c8a9..7edb3170569 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107385.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107385.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)CCCC1(OCc2cc(ccc12)C#N)c3ccc(F)cc3 CH$IUPAC: InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3 CH$LINK: CAS 59729-33-8 CH$LINK: INCHIKEY WSEQXVZVJXJVFP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000014; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylbutylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107386.txt b/BAFG/MSBNK-BAFG-CSL2311107386.txt index 80e03bdcb49..6c0668150e2 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107386.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107386.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)CCCC1(OCc2cc(ccc12)C#N)c3ccc(F)cc3 CH$IUPAC: InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3 CH$LINK: CAS 59729-33-8 CH$LINK: INCHIKEY WSEQXVZVJXJVFP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000014; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylbutylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107387.txt b/BAFG/MSBNK-BAFG-CSL2311107387.txt index 9a1c8597e00..a8bde926d44 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107387.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107387.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)CCCC1(OCc2cc(ccc12)C#N)c3ccc(F)cc3 CH$IUPAC: InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3 CH$LINK: CAS 59729-33-8 CH$LINK: INCHIKEY WSEQXVZVJXJVFP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000014; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylbutylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107388.txt b/BAFG/MSBNK-BAFG-CSL2311107388.txt index 40f29ab5063..64c14f203b3 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107388.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107388.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)CCCC1(OCc2cc(ccc12)C#N)c3ccc(F)cc3 CH$IUPAC: InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3 CH$LINK: CAS 59729-33-8 CH$LINK: INCHIKEY WSEQXVZVJXJVFP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000014; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylbutylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107389.txt b/BAFG/MSBNK-BAFG-CSL2311107389.txt index aaad5ea7d45..af99676d53b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107389.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107389.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)CCCC1(OCc2cc(ccc12)C#N)c3ccc(F)cc3 CH$IUPAC: InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3 CH$LINK: CAS 59729-33-8 CH$LINK: INCHIKEY WSEQXVZVJXJVFP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000014; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylbutylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107390.txt b/BAFG/MSBNK-BAFG-CSL2311107390.txt index 331e52452a4..e494eff6ea2 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107390.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107390.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)CCCC1(OCc2cc(ccc12)C#N)c3ccc(F)cc3 CH$IUPAC: InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3 CH$LINK: CAS 59729-33-8 CH$LINK: INCHIKEY WSEQXVZVJXJVFP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000014; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylbutylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107391.txt b/BAFG/MSBNK-BAFG-CSL2311107391.txt index b06a444eb08..663b0c718c2 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107391.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107391.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)CCCC1(OCc2cc(ccc12)C#N)c3ccc(F)cc3 CH$IUPAC: InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3 CH$LINK: CAS 59729-33-8 CH$LINK: INCHIKEY WSEQXVZVJXJVFP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000014; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylbutylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107392.txt b/BAFG/MSBNK-BAFG-CSL2311107392.txt index 427b4dfcdf4..565fbd4e6ea 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107392.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107392.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)CCCC1(OCc2cc(ccc12)C#N)c3ccc(F)cc3 CH$IUPAC: InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3 CH$LINK: CAS 59729-33-8 CH$LINK: INCHIKEY WSEQXVZVJXJVFP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000014; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylbutylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107393.txt b/BAFG/MSBNK-BAFG-CSL2311107393.txt index e6fdaaef449..20e86f85b54 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107393.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107393.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)CCCC1(OCc2cc(ccc12)C#N)c3ccc(F)cc3 CH$IUPAC: InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3 CH$LINK: CAS 59729-33-8 CH$LINK: INCHIKEY WSEQXVZVJXJVFP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000014; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylbutylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107394.txt b/BAFG/MSBNK-BAFG-CSL2311107394.txt index faf1044faa6..3c4f269158c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107394.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107394.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)CCCC1(OCc2cc(ccc12)C#N)c3ccc(F)cc3 CH$IUPAC: InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3 CH$LINK: CAS 59729-33-8 CH$LINK: INCHIKEY WSEQXVZVJXJVFP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000014; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylbutylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107395.txt b/BAFG/MSBNK-BAFG-CSL2311107395.txt index fc6e7d4ccb2..3710e787cc9 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107395.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107395.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)CCCC1(OCc2cc(ccc12)C#N)c3ccc(F)cc3 CH$IUPAC: InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3 CH$LINK: CAS 59729-33-8 CH$LINK: INCHIKEY WSEQXVZVJXJVFP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000014; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylbutylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107396.txt b/BAFG/MSBNK-BAFG-CSL2311107396.txt index b3794583791..6a0a61deff3 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107396.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107396.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)CCCC1(OCc2cc(ccc12)C#N)c3ccc(F)cc3 CH$IUPAC: InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3 CH$LINK: CAS 59729-33-8 CH$LINK: INCHIKEY WSEQXVZVJXJVFP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000014; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylbutylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107397.txt b/BAFG/MSBNK-BAFG-CSL2311107397.txt index 68636d63a28..4698f6d1ade 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107397.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107397.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)CCCC1(OCc2cc(ccc12)C#N)c3ccc(F)cc3 CH$IUPAC: InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3 CH$LINK: CAS 59729-33-8 CH$LINK: INCHIKEY WSEQXVZVJXJVFP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000014; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylbutylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107398.txt b/BAFG/MSBNK-BAFG-CSL2311107398.txt index 78e88fb157f..a5861e63ea3 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107398.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107398.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)CCCC1(OCc2cc(ccc12)C#N)c3ccc(F)cc3 CH$IUPAC: InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3 CH$LINK: CAS 59729-33-8 CH$LINK: INCHIKEY WSEQXVZVJXJVFP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000014; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylbutylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107399.txt b/BAFG/MSBNK-BAFG-CSL2311107399.txt index 097d7d9e0a2..1d02cb8a42a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107399.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107399.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)CCCC1(OCc2cc(ccc12)C#N)c3ccc(F)cc3 CH$IUPAC: InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3 CH$LINK: CAS 59729-33-8 CH$LINK: INCHIKEY WSEQXVZVJXJVFP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000014; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylbutylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107400.txt b/BAFG/MSBNK-BAFG-CSL2311107400.txt index 7830237d37b..d83511db16a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107400.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107400.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@]34C)[C@@H]1CCC2=O CH$IUPAC: InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1 CH$LINK: CAS 53-43-0 CH$LINK: INCHIKEY FMGSKLZLMKYGDP-USOAJAOKSA-N +CH$LINK: ChemOnt CHEMONTID:0003568; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Androstane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107401.txt b/BAFG/MSBNK-BAFG-CSL2311107401.txt index 9413bee53f9..3e5b4c12fc0 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107401.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107401.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@]34C)[C@@H]1CCC2=O CH$IUPAC: InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1 CH$LINK: CAS 53-43-0 CH$LINK: INCHIKEY FMGSKLZLMKYGDP-USOAJAOKSA-N +CH$LINK: ChemOnt CHEMONTID:0003568; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Androstane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107402.txt b/BAFG/MSBNK-BAFG-CSL2311107402.txt index 4e54d306a6a..d972d3f0d34 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107402.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107402.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@]34C)[C@@H]1CCC2=O CH$IUPAC: InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1 CH$LINK: CAS 53-43-0 CH$LINK: INCHIKEY FMGSKLZLMKYGDP-USOAJAOKSA-N +CH$LINK: ChemOnt CHEMONTID:0003568; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Androstane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107403.txt b/BAFG/MSBNK-BAFG-CSL2311107403.txt index 93fc234c7f0..9729302cc34 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107403.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107403.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@]34C)[C@@H]1CCC2=O CH$IUPAC: InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1 CH$LINK: CAS 53-43-0 CH$LINK: INCHIKEY FMGSKLZLMKYGDP-USOAJAOKSA-N +CH$LINK: ChemOnt CHEMONTID:0003568; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Androstane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107404.txt b/BAFG/MSBNK-BAFG-CSL2311107404.txt index 35abd85457f..e901f284825 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107404.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107404.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@]34C)[C@@H]1CCC2=O CH$IUPAC: InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1 CH$LINK: CAS 53-43-0 CH$LINK: INCHIKEY FMGSKLZLMKYGDP-USOAJAOKSA-N +CH$LINK: ChemOnt CHEMONTID:0003568; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Androstane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107405.txt b/BAFG/MSBNK-BAFG-CSL2311107405.txt index 07096717cc7..682ae26c930 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107405.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107405.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@]34C)[C@@H]1CCC2=O CH$IUPAC: InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1 CH$LINK: CAS 53-43-0 CH$LINK: INCHIKEY FMGSKLZLMKYGDP-USOAJAOKSA-N +CH$LINK: ChemOnt CHEMONTID:0003568; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Androstane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107406.txt b/BAFG/MSBNK-BAFG-CSL2311107406.txt index 81046bf15ca..6c47a90cd18 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107406.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107406.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@]34C)[C@@H]1CCC2=O CH$IUPAC: InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1 CH$LINK: CAS 53-43-0 CH$LINK: INCHIKEY FMGSKLZLMKYGDP-USOAJAOKSA-N +CH$LINK: ChemOnt CHEMONTID:0003568; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Androstane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107407.txt b/BAFG/MSBNK-BAFG-CSL2311107407.txt index 345bd4bdeba..b412bb1f841 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107407.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107407.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@]34C)[C@@H]1CCC2=O CH$IUPAC: InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1 CH$LINK: CAS 53-43-0 CH$LINK: INCHIKEY FMGSKLZLMKYGDP-USOAJAOKSA-N +CH$LINK: ChemOnt CHEMONTID:0003568; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Androstane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107408.txt b/BAFG/MSBNK-BAFG-CSL2311107408.txt index fa2c4584163..f07a049c0ca 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107408.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107408.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@]34C)[C@@H]1CCC2=O CH$IUPAC: InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1 CH$LINK: CAS 53-43-0 CH$LINK: INCHIKEY FMGSKLZLMKYGDP-USOAJAOKSA-N +CH$LINK: ChemOnt CHEMONTID:0003568; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Androstane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107409.txt b/BAFG/MSBNK-BAFG-CSL2311107409.txt index cf7d2da7eb7..9e6acb3b504 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107409.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107409.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@]34C)[C@@H]1CCC2=O CH$IUPAC: InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1 CH$LINK: CAS 53-43-0 CH$LINK: INCHIKEY FMGSKLZLMKYGDP-USOAJAOKSA-N +CH$LINK: ChemOnt CHEMONTID:0003568; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Androstane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107410.txt b/BAFG/MSBNK-BAFG-CSL2311107410.txt index a432d4dbc36..d997b5bd7cc 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107410.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107410.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@]34C)[C@@H]1CCC2=O CH$IUPAC: InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1 CH$LINK: CAS 53-43-0 CH$LINK: INCHIKEY FMGSKLZLMKYGDP-USOAJAOKSA-N +CH$LINK: ChemOnt CHEMONTID:0003568; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Androstane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107411.txt b/BAFG/MSBNK-BAFG-CSL2311107411.txt index cef44c1a8a9..e80d9c1b7a2 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107411.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107411.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@]34C)[C@@H]1CCC2=O CH$IUPAC: InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1 CH$LINK: CAS 53-43-0 CH$LINK: INCHIKEY FMGSKLZLMKYGDP-USOAJAOKSA-N +CH$LINK: ChemOnt CHEMONTID:0003568; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Androstane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107412.txt b/BAFG/MSBNK-BAFG-CSL2311107412.txt index 715661ef2cc..6f5c0f3135d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107412.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107412.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@]34C)[C@@H]1CCC2=O CH$IUPAC: InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1 CH$LINK: CAS 53-43-0 CH$LINK: INCHIKEY FMGSKLZLMKYGDP-USOAJAOKSA-N +CH$LINK: ChemOnt CHEMONTID:0003568; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Androstane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107413.txt b/BAFG/MSBNK-BAFG-CSL2311107413.txt index 3fc48375bc9..1236db5ffb1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107413.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107413.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@]34C)[C@@H]1CCC2=O CH$IUPAC: InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1 CH$LINK: CAS 53-43-0 CH$LINK: INCHIKEY FMGSKLZLMKYGDP-USOAJAOKSA-N +CH$LINK: ChemOnt CHEMONTID:0003568; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Androstane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107414.txt b/BAFG/MSBNK-BAFG-CSL2311107414.txt index da1b1a3f9d0..ea974776f49 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107414.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107414.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@@]4(C)[C@H]3CC[C@@]4(O)C#C CH$IUPAC: InChI=1S/C21H28O2/c1-4-21(23)12-9-18-16-6-5-14-13-15(22)7-10-19(14,2)17(16)8-11-20(18,21)3/h1,13,16-18,23H,5-12H2,2-3H3/t16-,17+,18+,19+,20+,21+/m1/s1 CH$LINK: CAS 434-03-7 CH$LINK: INCHIKEY CHNXZKVNWQUJIB-CEGNMAFCSA-N +CH$LINK: ChemOnt CHEMONTID:0003568; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Androstane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107415.txt b/BAFG/MSBNK-BAFG-CSL2311107415.txt index c15c96e06c9..eceb1b01e19 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107415.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107415.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@@]4(C)[C@H]3CC[C@@]4(O)C#C CH$IUPAC: InChI=1S/C21H28O2/c1-4-21(23)12-9-18-16-6-5-14-13-15(22)7-10-19(14,2)17(16)8-11-20(18,21)3/h1,13,16-18,23H,5-12H2,2-3H3/t16-,17+,18+,19+,20+,21+/m1/s1 CH$LINK: CAS 434-03-7 CH$LINK: INCHIKEY CHNXZKVNWQUJIB-CEGNMAFCSA-N +CH$LINK: ChemOnt CHEMONTID:0003568; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Androstane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107416.txt b/BAFG/MSBNK-BAFG-CSL2311107416.txt index 3aa937c778c..18b95a9157d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107416.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107416.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@@]4(C)[C@H]3CC[C@@]4(O)C#C CH$IUPAC: InChI=1S/C21H28O2/c1-4-21(23)12-9-18-16-6-5-14-13-15(22)7-10-19(14,2)17(16)8-11-20(18,21)3/h1,13,16-18,23H,5-12H2,2-3H3/t16-,17+,18+,19+,20+,21+/m1/s1 CH$LINK: CAS 434-03-7 CH$LINK: INCHIKEY CHNXZKVNWQUJIB-CEGNMAFCSA-N +CH$LINK: ChemOnt CHEMONTID:0003568; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Androstane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107417.txt b/BAFG/MSBNK-BAFG-CSL2311107417.txt index 4dfc5450a2d..31dcd932e21 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107417.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107417.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@@]4(C)[C@H]3CC[C@@]4(O)C#C CH$IUPAC: InChI=1S/C21H28O2/c1-4-21(23)12-9-18-16-6-5-14-13-15(22)7-10-19(14,2)17(16)8-11-20(18,21)3/h1,13,16-18,23H,5-12H2,2-3H3/t16-,17+,18+,19+,20+,21+/m1/s1 CH$LINK: CAS 434-03-7 CH$LINK: INCHIKEY CHNXZKVNWQUJIB-CEGNMAFCSA-N +CH$LINK: ChemOnt CHEMONTID:0003568; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Androstane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107418.txt b/BAFG/MSBNK-BAFG-CSL2311107418.txt index 1657df29d01..97c5f856cd3 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107418.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107418.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@@]4(C)[C@H]3CC[C@@]4(O)C#C CH$IUPAC: InChI=1S/C21H28O2/c1-4-21(23)12-9-18-16-6-5-14-13-15(22)7-10-19(14,2)17(16)8-11-20(18,21)3/h1,13,16-18,23H,5-12H2,2-3H3/t16-,17+,18+,19+,20+,21+/m1/s1 CH$LINK: CAS 434-03-7 CH$LINK: INCHIKEY CHNXZKVNWQUJIB-CEGNMAFCSA-N +CH$LINK: ChemOnt CHEMONTID:0003568; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Androstane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107419.txt b/BAFG/MSBNK-BAFG-CSL2311107419.txt index adf0eaa6491..e62a496a20f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107419.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107419.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@@]4(C)[C@H]3CC[C@@]4(O)C#C CH$IUPAC: InChI=1S/C21H28O2/c1-4-21(23)12-9-18-16-6-5-14-13-15(22)7-10-19(14,2)17(16)8-11-20(18,21)3/h1,13,16-18,23H,5-12H2,2-3H3/t16-,17+,18+,19+,20+,21+/m1/s1 CH$LINK: CAS 434-03-7 CH$LINK: INCHIKEY CHNXZKVNWQUJIB-CEGNMAFCSA-N +CH$LINK: ChemOnt CHEMONTID:0003568; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Androstane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107420.txt b/BAFG/MSBNK-BAFG-CSL2311107420.txt index bfe6a8d1d59..d17952304a1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107420.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107420.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@@]4(C)[C@H]3CC[C@@]4(O)C#C CH$IUPAC: InChI=1S/C21H28O2/c1-4-21(23)12-9-18-16-6-5-14-13-15(22)7-10-19(14,2)17(16)8-11-20(18,21)3/h1,13,16-18,23H,5-12H2,2-3H3/t16-,17+,18+,19+,20+,21+/m1/s1 CH$LINK: CAS 434-03-7 CH$LINK: INCHIKEY CHNXZKVNWQUJIB-CEGNMAFCSA-N +CH$LINK: ChemOnt CHEMONTID:0003568; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Androstane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107421.txt b/BAFG/MSBNK-BAFG-CSL2311107421.txt index 0502e01a358..275d8ea9950 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107421.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107421.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@@]4(C)[C@H]3CC[C@@]4(O)C#C CH$IUPAC: InChI=1S/C21H28O2/c1-4-21(23)12-9-18-16-6-5-14-13-15(22)7-10-19(14,2)17(16)8-11-20(18,21)3/h1,13,16-18,23H,5-12H2,2-3H3/t16-,17+,18+,19+,20+,21+/m1/s1 CH$LINK: CAS 434-03-7 CH$LINK: INCHIKEY CHNXZKVNWQUJIB-CEGNMAFCSA-N +CH$LINK: ChemOnt CHEMONTID:0003568; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Androstane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107422.txt b/BAFG/MSBNK-BAFG-CSL2311107422.txt index 50d86216398..25054860e01 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107422.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107422.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@@]4(C)[C@H]3CC[C@@]4(O)C#C CH$IUPAC: InChI=1S/C21H28O2/c1-4-21(23)12-9-18-16-6-5-14-13-15(22)7-10-19(14,2)17(16)8-11-20(18,21)3/h1,13,16-18,23H,5-12H2,2-3H3/t16-,17+,18+,19+,20+,21+/m1/s1 CH$LINK: CAS 434-03-7 CH$LINK: INCHIKEY CHNXZKVNWQUJIB-CEGNMAFCSA-N +CH$LINK: ChemOnt CHEMONTID:0003568; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Androstane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107423.txt b/BAFG/MSBNK-BAFG-CSL2311107423.txt index fb23599ada2..54fcadb25f0 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107423.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107423.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@@]4(C)[C@H]3CC[C@@]4(O)C#C CH$IUPAC: InChI=1S/C21H28O2/c1-4-21(23)12-9-18-16-6-5-14-13-15(22)7-10-19(14,2)17(16)8-11-20(18,21)3/h1,13,16-18,23H,5-12H2,2-3H3/t16-,17+,18+,19+,20+,21+/m1/s1 CH$LINK: CAS 434-03-7 CH$LINK: INCHIKEY CHNXZKVNWQUJIB-CEGNMAFCSA-N +CH$LINK: ChemOnt CHEMONTID:0003568; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Androstane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107424.txt b/BAFG/MSBNK-BAFG-CSL2311107424.txt index 516058e9d9a..877cccaf1c2 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107424.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107424.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@@]4(C)[C@H]3CC[C@@]4(O)C#C CH$IUPAC: InChI=1S/C21H28O2/c1-4-21(23)12-9-18-16-6-5-14-13-15(22)7-10-19(14,2)17(16)8-11-20(18,21)3/h1,13,16-18,23H,5-12H2,2-3H3/t16-,17+,18+,19+,20+,21+/m1/s1 CH$LINK: CAS 434-03-7 CH$LINK: INCHIKEY CHNXZKVNWQUJIB-CEGNMAFCSA-N +CH$LINK: ChemOnt CHEMONTID:0003568; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Androstane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107425.txt b/BAFG/MSBNK-BAFG-CSL2311107425.txt index f37b520f58a..18b82ccfbad 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107425.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107425.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@@]4(C)[C@H]3CC[C@@]4(O)C#C CH$IUPAC: InChI=1S/C21H28O2/c1-4-21(23)12-9-18-16-6-5-14-13-15(22)7-10-19(14,2)17(16)8-11-20(18,21)3/h1,13,16-18,23H,5-12H2,2-3H3/t16-,17+,18+,19+,20+,21+/m1/s1 CH$LINK: CAS 434-03-7 CH$LINK: INCHIKEY CHNXZKVNWQUJIB-CEGNMAFCSA-N +CH$LINK: ChemOnt CHEMONTID:0003568; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Androstane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107426.txt b/BAFG/MSBNK-BAFG-CSL2311107426.txt index e2856c9568b..3d82f2c9677 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107426.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107426.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@@]4(C)[C@H]3CC[C@@]4(O)C#C CH$IUPAC: InChI=1S/C21H28O2/c1-4-21(23)12-9-18-16-6-5-14-13-15(22)7-10-19(14,2)17(16)8-11-20(18,21)3/h1,13,16-18,23H,5-12H2,2-3H3/t16-,17+,18+,19+,20+,21+/m1/s1 CH$LINK: CAS 434-03-7 CH$LINK: INCHIKEY CHNXZKVNWQUJIB-CEGNMAFCSA-N +CH$LINK: ChemOnt CHEMONTID:0003568; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Androstane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107427.txt b/BAFG/MSBNK-BAFG-CSL2311107427.txt index 1c97c3964fe..06229030da9 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107427.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107427.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@@]4(C)[C@H]3CC[C@@]4(O)C#C CH$IUPAC: InChI=1S/C21H28O2/c1-4-21(23)12-9-18-16-6-5-14-13-15(22)7-10-19(14,2)17(16)8-11-20(18,21)3/h1,13,16-18,23H,5-12H2,2-3H3/t16-,17+,18+,19+,20+,21+/m1/s1 CH$LINK: CAS 434-03-7 CH$LINK: INCHIKEY CHNXZKVNWQUJIB-CEGNMAFCSA-N +CH$LINK: ChemOnt CHEMONTID:0003568; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Androstane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107428.txt b/BAFG/MSBNK-BAFG-CSL2311107428.txt index 87faf351161..47503980190 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107428.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107428.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@@]4(C)[C@H]3CC[C@@]4(O)C#C CH$IUPAC: InChI=1S/C21H28O2/c1-4-21(23)12-9-18-16-6-5-14-13-15(22)7-10-19(14,2)17(16)8-11-20(18,21)3/h1,13,16-18,23H,5-12H2,2-3H3/t16-,17+,18+,19+,20+,21+/m1/s1 CH$LINK: CAS 434-03-7 CH$LINK: INCHIKEY CHNXZKVNWQUJIB-CEGNMAFCSA-N +CH$LINK: ChemOnt CHEMONTID:0003568; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Androstane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107429.txt b/BAFG/MSBNK-BAFG-CSL2311107429.txt index 08dc8f85c5b..916013c525f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107429.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107429.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@@]4(C)[C@H]3CC[C@@]4(O)C#C CH$IUPAC: InChI=1S/C21H28O2/c1-4-21(23)12-9-18-16-6-5-14-13-15(22)7-10-19(14,2)17(16)8-11-20(18,21)3/h1,13,16-18,23H,5-12H2,2-3H3/t16-,17+,18+,19+,20+,21+/m1/s1 CH$LINK: CAS 434-03-7 CH$LINK: INCHIKEY CHNXZKVNWQUJIB-CEGNMAFCSA-N +CH$LINK: ChemOnt CHEMONTID:0003568; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Androstane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107430.txt b/BAFG/MSBNK-BAFG-CSL2311107430.txt index 30d53239d8f..8526b88aad0 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107430.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107430.txt @@ -15,6 +15,7 @@ CH$SMILES: c1c(c(cc(c1F)F)F)C[C@H](CC(=O)N2CCn3c(nnc3C(F)(F)F)C2)N CH$IUPAC: InChI=1S/C16H15F6N5O/c17-10-6-12(19)11(18)4-8(10)3-9(23)5-14(28)26-1-2-27-13(7-26)24-25-15(27)16(20,21)22/h4,6,9H,1-3,5,7,23H2/t9-/m1/s1 CH$LINK: CAS 486460-32-6 CH$LINK: INCHIKEY MFFMDFFZMYYVKS-SECBINFHSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107431.txt b/BAFG/MSBNK-BAFG-CSL2311107431.txt index f64c57a0dad..0d6dc850d2a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107431.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107431.txt @@ -15,6 +15,7 @@ CH$SMILES: c1c(c(cc(c1F)F)F)C[C@H](CC(=O)N2CCn3c(nnc3C(F)(F)F)C2)N CH$IUPAC: InChI=1S/C16H15F6N5O/c17-10-6-12(19)11(18)4-8(10)3-9(23)5-14(28)26-1-2-27-13(7-26)24-25-15(27)16(20,21)22/h4,6,9H,1-3,5,7,23H2/t9-/m1/s1 CH$LINK: CAS 486460-32-6 CH$LINK: INCHIKEY MFFMDFFZMYYVKS-SECBINFHSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107432.txt b/BAFG/MSBNK-BAFG-CSL2311107432.txt index 9e114b275c1..05004393988 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107432.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107432.txt @@ -15,6 +15,7 @@ CH$SMILES: c1c(c(cc(c1F)F)F)C[C@H](CC(=O)N2CCn3c(nnc3C(F)(F)F)C2)N CH$IUPAC: InChI=1S/C16H15F6N5O/c17-10-6-12(19)11(18)4-8(10)3-9(23)5-14(28)26-1-2-27-13(7-26)24-25-15(27)16(20,21)22/h4,6,9H,1-3,5,7,23H2/t9-/m1/s1 CH$LINK: CAS 486460-32-6 CH$LINK: INCHIKEY MFFMDFFZMYYVKS-SECBINFHSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107433.txt b/BAFG/MSBNK-BAFG-CSL2311107433.txt index 29920a608c8..25f16517532 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107433.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107433.txt @@ -15,6 +15,7 @@ CH$SMILES: c1c(c(cc(c1F)F)F)C[C@H](CC(=O)N2CCn3c(nnc3C(F)(F)F)C2)N CH$IUPAC: InChI=1S/C16H15F6N5O/c17-10-6-12(19)11(18)4-8(10)3-9(23)5-14(28)26-1-2-27-13(7-26)24-25-15(27)16(20,21)22/h4,6,9H,1-3,5,7,23H2/t9-/m1/s1 CH$LINK: CAS 486460-32-6 CH$LINK: INCHIKEY MFFMDFFZMYYVKS-SECBINFHSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107434.txt b/BAFG/MSBNK-BAFG-CSL2311107434.txt index 98d71c4ffa3..cedc1714056 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107434.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107434.txt @@ -15,6 +15,7 @@ CH$SMILES: c1c(c(cc(c1F)F)F)C[C@H](CC(=O)N2CCn3c(nnc3C(F)(F)F)C2)N CH$IUPAC: InChI=1S/C16H15F6N5O/c17-10-6-12(19)11(18)4-8(10)3-9(23)5-14(28)26-1-2-27-13(7-26)24-25-15(27)16(20,21)22/h4,6,9H,1-3,5,7,23H2/t9-/m1/s1 CH$LINK: CAS 486460-32-6 CH$LINK: INCHIKEY MFFMDFFZMYYVKS-SECBINFHSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107435.txt b/BAFG/MSBNK-BAFG-CSL2311107435.txt index e5fd379ad17..a1aa6c3686c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107435.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107435.txt @@ -15,6 +15,7 @@ CH$SMILES: c1c(c(cc(c1F)F)F)C[C@H](CC(=O)N2CCn3c(nnc3C(F)(F)F)C2)N CH$IUPAC: InChI=1S/C16H15F6N5O/c17-10-6-12(19)11(18)4-8(10)3-9(23)5-14(28)26-1-2-27-13(7-26)24-25-15(27)16(20,21)22/h4,6,9H,1-3,5,7,23H2/t9-/m1/s1 CH$LINK: CAS 486460-32-6 CH$LINK: INCHIKEY MFFMDFFZMYYVKS-SECBINFHSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107436.txt b/BAFG/MSBNK-BAFG-CSL2311107436.txt index 6caf86333ca..93d12985180 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107436.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107436.txt @@ -15,6 +15,7 @@ CH$SMILES: c1c(c(cc(c1F)F)F)C[C@H](CC(=O)N2CCn3c(nnc3C(F)(F)F)C2)N CH$IUPAC: InChI=1S/C16H15F6N5O/c17-10-6-12(19)11(18)4-8(10)3-9(23)5-14(28)26-1-2-27-13(7-26)24-25-15(27)16(20,21)22/h4,6,9H,1-3,5,7,23H2/t9-/m1/s1 CH$LINK: CAS 486460-32-6 CH$LINK: INCHIKEY MFFMDFFZMYYVKS-SECBINFHSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107437.txt b/BAFG/MSBNK-BAFG-CSL2311107437.txt index 885b533ad47..b9b8e60b30b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107437.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107437.txt @@ -15,6 +15,7 @@ CH$SMILES: c1c(c(cc(c1F)F)F)C[C@H](CC(=O)N2CCn3c(nnc3C(F)(F)F)C2)N CH$IUPAC: InChI=1S/C16H15F6N5O/c17-10-6-12(19)11(18)4-8(10)3-9(23)5-14(28)26-1-2-27-13(7-26)24-25-15(27)16(20,21)22/h4,6,9H,1-3,5,7,23H2/t9-/m1/s1 CH$LINK: CAS 486460-32-6 CH$LINK: INCHIKEY MFFMDFFZMYYVKS-SECBINFHSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107438.txt b/BAFG/MSBNK-BAFG-CSL2311107438.txt index dd0f3aedef2..89bce4b11b5 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107438.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107438.txt @@ -15,6 +15,7 @@ CH$SMILES: c1c(c(cc(c1F)F)F)C[C@H](CC(=O)N2CCn3c(nnc3C(F)(F)F)C2)N CH$IUPAC: InChI=1S/C16H15F6N5O/c17-10-6-12(19)11(18)4-8(10)3-9(23)5-14(28)26-1-2-27-13(7-26)24-25-15(27)16(20,21)22/h4,6,9H,1-3,5,7,23H2/t9-/m1/s1 CH$LINK: CAS 486460-32-6 CH$LINK: INCHIKEY MFFMDFFZMYYVKS-SECBINFHSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107439.txt b/BAFG/MSBNK-BAFG-CSL2311107439.txt index b2c2cef6ac3..69d9c6d3258 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107439.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107439.txt @@ -15,6 +15,7 @@ CH$SMILES: c1c(c(cc(c1F)F)F)C[C@H](CC(=O)N2CCn3c(nnc3C(F)(F)F)C2)N CH$IUPAC: InChI=1S/C16H15F6N5O/c17-10-6-12(19)11(18)4-8(10)3-9(23)5-14(28)26-1-2-27-13(7-26)24-25-15(27)16(20,21)22/h4,6,9H,1-3,5,7,23H2/t9-/m1/s1 CH$LINK: CAS 486460-32-6 CH$LINK: INCHIKEY MFFMDFFZMYYVKS-SECBINFHSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107440.txt b/BAFG/MSBNK-BAFG-CSL2311107440.txt index 8687401db00..106c8ba5a04 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107440.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107440.txt @@ -15,6 +15,7 @@ CH$SMILES: c1c(c(cc(c1F)F)F)C[C@H](CC(=O)N2CCn3c(nnc3C(F)(F)F)C2)N CH$IUPAC: InChI=1S/C16H15F6N5O/c17-10-6-12(19)11(18)4-8(10)3-9(23)5-14(28)26-1-2-27-13(7-26)24-25-15(27)16(20,21)22/h4,6,9H,1-3,5,7,23H2/t9-/m1/s1 CH$LINK: CAS 486460-32-6 CH$LINK: INCHIKEY MFFMDFFZMYYVKS-SECBINFHSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107441.txt b/BAFG/MSBNK-BAFG-CSL2311107441.txt index c44c4549f67..974dd0b8881 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107441.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107441.txt @@ -15,6 +15,7 @@ CH$SMILES: c1c(c(cc(c1F)F)F)C[C@H](CC(=O)N2CCn3c(nnc3C(F)(F)F)C2)N CH$IUPAC: InChI=1S/C16H15F6N5O/c17-10-6-12(19)11(18)4-8(10)3-9(23)5-14(28)26-1-2-27-13(7-26)24-25-15(27)16(20,21)22/h4,6,9H,1-3,5,7,23H2/t9-/m1/s1 CH$LINK: CAS 486460-32-6 CH$LINK: INCHIKEY MFFMDFFZMYYVKS-SECBINFHSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107442.txt b/BAFG/MSBNK-BAFG-CSL2311107442.txt index 3cbd30a619c..1cf05abfea2 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107442.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107442.txt @@ -15,6 +15,7 @@ CH$SMILES: c1c(c(cc(c1F)F)F)C[C@H](CC(=O)N2CCn3c(nnc3C(F)(F)F)C2)N CH$IUPAC: InChI=1S/C16H15F6N5O/c17-10-6-12(19)11(18)4-8(10)3-9(23)5-14(28)26-1-2-27-13(7-26)24-25-15(27)16(20,21)22/h4,6,9H,1-3,5,7,23H2/t9-/m1/s1 CH$LINK: CAS 486460-32-6 CH$LINK: INCHIKEY MFFMDFFZMYYVKS-SECBINFHSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107443.txt b/BAFG/MSBNK-BAFG-CSL2311107443.txt index 70ceb0852f6..12b059b342d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107443.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107443.txt @@ -15,6 +15,7 @@ CH$SMILES: c1c(c(cc(c1F)F)F)C[C@H](CC(=O)N2CCn3c(nnc3C(F)(F)F)C2)N CH$IUPAC: InChI=1S/C16H15F6N5O/c17-10-6-12(19)11(18)4-8(10)3-9(23)5-14(28)26-1-2-27-13(7-26)24-25-15(27)16(20,21)22/h4,6,9H,1-3,5,7,23H2/t9-/m1/s1 CH$LINK: CAS 486460-32-6 CH$LINK: INCHIKEY MFFMDFFZMYYVKS-SECBINFHSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107444.txt b/BAFG/MSBNK-BAFG-CSL2311107444.txt index 568d5dba436..694a01ab27b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107444.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107444.txt @@ -15,6 +15,7 @@ CH$SMILES: c1c(c(cc(c1F)F)F)C[C@H](CC(=O)N2CCn3c(nnc3C(F)(F)F)C2)N CH$IUPAC: InChI=1S/C16H15F6N5O/c17-10-6-12(19)11(18)4-8(10)3-9(23)5-14(28)26-1-2-27-13(7-26)24-25-15(27)16(20,21)22/h4,6,9H,1-3,5,7,23H2/t9-/m1/s1 CH$LINK: CAS 486460-32-6 CH$LINK: INCHIKEY MFFMDFFZMYYVKS-SECBINFHSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107445.txt b/BAFG/MSBNK-BAFG-CSL2311107445.txt index 1cddd6fb1dd..8361fb81b64 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107445.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107445.txt @@ -15,6 +15,7 @@ CH$SMILES: c1c(c(cc(c1F)F)F)C[C@H](CC(=O)N2CCn3c(nnc3C(F)(F)F)C2)N CH$IUPAC: InChI=1S/C16H15F6N5O/c17-10-6-12(19)11(18)4-8(10)3-9(23)5-14(28)26-1-2-27-13(7-26)24-25-15(27)16(20,21)22/h4,6,9H,1-3,5,7,23H2/t9-/m1/s1 CH$LINK: CAS 486460-32-6 CH$LINK: INCHIKEY MFFMDFFZMYYVKS-SECBINFHSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107446.txt b/BAFG/MSBNK-BAFG-CSL2311107446.txt index 9810cf08c90..1d79431cd7b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107446.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107446.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNc1nc(Cl)nc(NCC)n1 CH$IUPAC: InChI=1S/C7H12ClN5/c1-3-9-6-11-5(8)12-7(13-6)10-4-2/h3-4H2,1-2H3,(H2,9,10,11,12,13) CH$LINK: CAS 122-34-9 CH$LINK: INCHIKEY ODCWYMIRDDJXKW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004105; Organic compounds; Organoheterocyclic compounds; Triazines; 1,3,5-triazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107447.txt b/BAFG/MSBNK-BAFG-CSL2311107447.txt index 625ccb1c9ef..97b9619ba08 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107447.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107447.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNc1nc(Cl)nc(NCC)n1 CH$IUPAC: InChI=1S/C7H12ClN5/c1-3-9-6-11-5(8)12-7(13-6)10-4-2/h3-4H2,1-2H3,(H2,9,10,11,12,13) CH$LINK: CAS 122-34-9 CH$LINK: INCHIKEY ODCWYMIRDDJXKW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004105; Organic compounds; Organoheterocyclic compounds; Triazines; 1,3,5-triazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107448.txt b/BAFG/MSBNK-BAFG-CSL2311107448.txt index 4bd420d3e55..db83a00c45b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107448.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107448.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNc1nc(Cl)nc(NCC)n1 CH$IUPAC: InChI=1S/C7H12ClN5/c1-3-9-6-11-5(8)12-7(13-6)10-4-2/h3-4H2,1-2H3,(H2,9,10,11,12,13) CH$LINK: CAS 122-34-9 CH$LINK: INCHIKEY ODCWYMIRDDJXKW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004105; Organic compounds; Organoheterocyclic compounds; Triazines; 1,3,5-triazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107449.txt b/BAFG/MSBNK-BAFG-CSL2311107449.txt index 9164c4009bc..5c8ad3b4933 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107449.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107449.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNc1nc(Cl)nc(NCC)n1 CH$IUPAC: InChI=1S/C7H12ClN5/c1-3-9-6-11-5(8)12-7(13-6)10-4-2/h3-4H2,1-2H3,(H2,9,10,11,12,13) CH$LINK: CAS 122-34-9 CH$LINK: INCHIKEY ODCWYMIRDDJXKW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004105; Organic compounds; Organoheterocyclic compounds; Triazines; 1,3,5-triazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107450.txt b/BAFG/MSBNK-BAFG-CSL2311107450.txt index 521b15c0eaa..13db0549b4f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107450.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107450.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNc1nc(Cl)nc(NCC)n1 CH$IUPAC: InChI=1S/C7H12ClN5/c1-3-9-6-11-5(8)12-7(13-6)10-4-2/h3-4H2,1-2H3,(H2,9,10,11,12,13) CH$LINK: CAS 122-34-9 CH$LINK: INCHIKEY ODCWYMIRDDJXKW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004105; Organic compounds; Organoheterocyclic compounds; Triazines; 1,3,5-triazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107451.txt b/BAFG/MSBNK-BAFG-CSL2311107451.txt index b423e6ed57a..b7084e5d4c1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107451.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107451.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNc1nc(Cl)nc(NCC)n1 CH$IUPAC: InChI=1S/C7H12ClN5/c1-3-9-6-11-5(8)12-7(13-6)10-4-2/h3-4H2,1-2H3,(H2,9,10,11,12,13) CH$LINK: CAS 122-34-9 CH$LINK: INCHIKEY ODCWYMIRDDJXKW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004105; Organic compounds; Organoheterocyclic compounds; Triazines; 1,3,5-triazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107452.txt b/BAFG/MSBNK-BAFG-CSL2311107452.txt index e8167f8487e..079525ce365 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107452.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107452.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNc1nc(Cl)nc(NCC)n1 CH$IUPAC: InChI=1S/C7H12ClN5/c1-3-9-6-11-5(8)12-7(13-6)10-4-2/h3-4H2,1-2H3,(H2,9,10,11,12,13) CH$LINK: CAS 122-34-9 CH$LINK: INCHIKEY ODCWYMIRDDJXKW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004105; Organic compounds; Organoheterocyclic compounds; Triazines; 1,3,5-triazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107453.txt b/BAFG/MSBNK-BAFG-CSL2311107453.txt index 372b1a3be43..9e98e467685 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107453.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107453.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNc1nc(Cl)nc(NCC)n1 CH$IUPAC: InChI=1S/C7H12ClN5/c1-3-9-6-11-5(8)12-7(13-6)10-4-2/h3-4H2,1-2H3,(H2,9,10,11,12,13) CH$LINK: CAS 122-34-9 CH$LINK: INCHIKEY ODCWYMIRDDJXKW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004105; Organic compounds; Organoheterocyclic compounds; Triazines; 1,3,5-triazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107454.txt b/BAFG/MSBNK-BAFG-CSL2311107454.txt index 5e8c177f81e..5b7c34af5ec 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107454.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107454.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNc1nc(Cl)nc(NCC)n1 CH$IUPAC: InChI=1S/C7H12ClN5/c1-3-9-6-11-5(8)12-7(13-6)10-4-2/h3-4H2,1-2H3,(H2,9,10,11,12,13) CH$LINK: CAS 122-34-9 CH$LINK: INCHIKEY ODCWYMIRDDJXKW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004105; Organic compounds; Organoheterocyclic compounds; Triazines; 1,3,5-triazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107455.txt b/BAFG/MSBNK-BAFG-CSL2311107455.txt index e6c84ebad78..dd3c16b4968 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107455.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107455.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNc1nc(Cl)nc(NCC)n1 CH$IUPAC: InChI=1S/C7H12ClN5/c1-3-9-6-11-5(8)12-7(13-6)10-4-2/h3-4H2,1-2H3,(H2,9,10,11,12,13) CH$LINK: CAS 122-34-9 CH$LINK: INCHIKEY ODCWYMIRDDJXKW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004105; Organic compounds; Organoheterocyclic compounds; Triazines; 1,3,5-triazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107456.txt b/BAFG/MSBNK-BAFG-CSL2311107456.txt index f3a159d3801..27c0e6dcf50 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107456.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107456.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNc1nc(Cl)nc(NCC)n1 CH$IUPAC: InChI=1S/C7H12ClN5/c1-3-9-6-11-5(8)12-7(13-6)10-4-2/h3-4H2,1-2H3,(H2,9,10,11,12,13) CH$LINK: CAS 122-34-9 CH$LINK: INCHIKEY ODCWYMIRDDJXKW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004105; Organic compounds; Organoheterocyclic compounds; Triazines; 1,3,5-triazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107457.txt b/BAFG/MSBNK-BAFG-CSL2311107457.txt index 30d0c0dcd0a..0b5a61ed71c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107457.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107457.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNc1nc(Cl)nc(NCC)n1 CH$IUPAC: InChI=1S/C7H12ClN5/c1-3-9-6-11-5(8)12-7(13-6)10-4-2/h3-4H2,1-2H3,(H2,9,10,11,12,13) CH$LINK: CAS 122-34-9 CH$LINK: INCHIKEY ODCWYMIRDDJXKW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004105; Organic compounds; Organoheterocyclic compounds; Triazines; 1,3,5-triazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107458.txt b/BAFG/MSBNK-BAFG-CSL2311107458.txt index d34f2d86150..1ebdc0d5c53 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107458.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107458.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNc1nc(Cl)nc(NCC)n1 CH$IUPAC: InChI=1S/C7H12ClN5/c1-3-9-6-11-5(8)12-7(13-6)10-4-2/h3-4H2,1-2H3,(H2,9,10,11,12,13) CH$LINK: CAS 122-34-9 CH$LINK: INCHIKEY ODCWYMIRDDJXKW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004105; Organic compounds; Organoheterocyclic compounds; Triazines; 1,3,5-triazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107459.txt b/BAFG/MSBNK-BAFG-CSL2311107459.txt index e33c17babb2..d4ac792fd64 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107459.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107459.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNc1nc(Cl)nc(NCC)n1 CH$IUPAC: InChI=1S/C7H12ClN5/c1-3-9-6-11-5(8)12-7(13-6)10-4-2/h3-4H2,1-2H3,(H2,9,10,11,12,13) CH$LINK: CAS 122-34-9 CH$LINK: INCHIKEY ODCWYMIRDDJXKW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004105; Organic compounds; Organoheterocyclic compounds; Triazines; 1,3,5-triazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107460.txt b/BAFG/MSBNK-BAFG-CSL2311107460.txt index b1e6b229902..55a93cca6cd 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107460.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107460.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNc1nc(Cl)nc(NCC)n1 CH$IUPAC: InChI=1S/C7H12ClN5/c1-3-9-6-11-5(8)12-7(13-6)10-4-2/h3-4H2,1-2H3,(H2,9,10,11,12,13) CH$LINK: CAS 122-34-9 CH$LINK: INCHIKEY ODCWYMIRDDJXKW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004105; Organic compounds; Organoheterocyclic compounds; Triazines; 1,3,5-triazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107461.txt b/BAFG/MSBNK-BAFG-CSL2311107461.txt index 83b862daf61..88aad0a30f0 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107461.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107461.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNc1nc(Cl)nc(NCC)n1 CH$IUPAC: InChI=1S/C7H12ClN5/c1-3-9-6-11-5(8)12-7(13-6)10-4-2/h3-4H2,1-2H3,(H2,9,10,11,12,13) CH$LINK: CAS 122-34-9 CH$LINK: INCHIKEY ODCWYMIRDDJXKW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004105; Organic compounds; Organoheterocyclic compounds; Triazines; 1,3,5-triazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107462.txt b/BAFG/MSBNK-BAFG-CSL2311107462.txt index f372ca76447..f5286c66ebf 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107462.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107462.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCC(=O)Nc1c(I)c(NC(=O)CCCCC)c(I)c(C(O)=O)c1I CH$IUPAC: InChI=1S/C19H25I3N2O4/c1-3-5-7-9-11(25)23-17-14(20)13(19(27)28)15(21)18(16(17)22)24-12(26)10-8-6-4-2/h3-10H2,1-2H3,(H,23,25)(H,24,26)(H,27,28) CH$LINK: CAS 67032-31-9 CH$LINK: INCHIKEY RRCCBBFPHXTAFB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107463.txt b/BAFG/MSBNK-BAFG-CSL2311107463.txt index aa38464d3b4..d94acaab9d1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107463.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107463.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCC(=O)Nc1c(I)c(NC(=O)CCCCC)c(I)c(C(O)=O)c1I CH$IUPAC: InChI=1S/C19H25I3N2O4/c1-3-5-7-9-11(25)23-17-14(20)13(19(27)28)15(21)18(16(17)22)24-12(26)10-8-6-4-2/h3-10H2,1-2H3,(H,23,25)(H,24,26)(H,27,28) CH$LINK: CAS 67032-31-9 CH$LINK: INCHIKEY RRCCBBFPHXTAFB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107464.txt b/BAFG/MSBNK-BAFG-CSL2311107464.txt index 89587e32c36..604dbf13ab1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107464.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107464.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCC(=O)Nc1c(I)c(NC(=O)CCCCC)c(I)c(C(O)=O)c1I CH$IUPAC: InChI=1S/C19H25I3N2O4/c1-3-5-7-9-11(25)23-17-14(20)13(19(27)28)15(21)18(16(17)22)24-12(26)10-8-6-4-2/h3-10H2,1-2H3,(H,23,25)(H,24,26)(H,27,28) CH$LINK: CAS 67032-31-9 CH$LINK: INCHIKEY RRCCBBFPHXTAFB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107465.txt b/BAFG/MSBNK-BAFG-CSL2311107465.txt index c07293801b2..0dc5646f26b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107465.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107465.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCC(=O)Nc1c(I)c(NC(=O)CCCCC)c(I)c(C(O)=O)c1I CH$IUPAC: InChI=1S/C19H25I3N2O4/c1-3-5-7-9-11(25)23-17-14(20)13(19(27)28)15(21)18(16(17)22)24-12(26)10-8-6-4-2/h3-10H2,1-2H3,(H,23,25)(H,24,26)(H,27,28) CH$LINK: CAS 67032-31-9 CH$LINK: INCHIKEY RRCCBBFPHXTAFB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107466.txt b/BAFG/MSBNK-BAFG-CSL2311107466.txt index 6dfd4f37409..24a6c6cd1f6 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107466.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107466.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCC(=O)Nc1c(I)c(NC(=O)CCCCC)c(I)c(C(O)=O)c1I CH$IUPAC: InChI=1S/C19H25I3N2O4/c1-3-5-7-9-11(25)23-17-14(20)13(19(27)28)15(21)18(16(17)22)24-12(26)10-8-6-4-2/h3-10H2,1-2H3,(H,23,25)(H,24,26)(H,27,28) CH$LINK: CAS 67032-31-9 CH$LINK: INCHIKEY RRCCBBFPHXTAFB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107467.txt b/BAFG/MSBNK-BAFG-CSL2311107467.txt index d0de21b377c..494bf07bec6 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107467.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107467.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCC(=O)Nc1c(I)c(NC(=O)CCCCC)c(I)c(C(O)=O)c1I CH$IUPAC: InChI=1S/C19H25I3N2O4/c1-3-5-7-9-11(25)23-17-14(20)13(19(27)28)15(21)18(16(17)22)24-12(26)10-8-6-4-2/h3-10H2,1-2H3,(H,23,25)(H,24,26)(H,27,28) CH$LINK: CAS 67032-31-9 CH$LINK: INCHIKEY RRCCBBFPHXTAFB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107468.txt b/BAFG/MSBNK-BAFG-CSL2311107468.txt index f46d378c1d0..763c3c746cd 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107468.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107468.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCC(=O)Nc1c(I)c(NC(=O)CCCCC)c(I)c(C(O)=O)c1I CH$IUPAC: InChI=1S/C19H25I3N2O4/c1-3-5-7-9-11(25)23-17-14(20)13(19(27)28)15(21)18(16(17)22)24-12(26)10-8-6-4-2/h3-10H2,1-2H3,(H,23,25)(H,24,26)(H,27,28) CH$LINK: CAS 67032-31-9 CH$LINK: INCHIKEY RRCCBBFPHXTAFB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107469.txt b/BAFG/MSBNK-BAFG-CSL2311107469.txt index b18bc8c6b9e..aca2b61ba74 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107469.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107469.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCC(=O)Nc1c(I)c(NC(=O)CCCCC)c(I)c(C(O)=O)c1I CH$IUPAC: InChI=1S/C19H25I3N2O4/c1-3-5-7-9-11(25)23-17-14(20)13(19(27)28)15(21)18(16(17)22)24-12(26)10-8-6-4-2/h3-10H2,1-2H3,(H,23,25)(H,24,26)(H,27,28) CH$LINK: CAS 67032-31-9 CH$LINK: INCHIKEY RRCCBBFPHXTAFB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107470.txt b/BAFG/MSBNK-BAFG-CSL2311107470.txt index b6db4b08bee..eec660a6da4 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107470.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107470.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCC(=O)Nc1c(I)c(NC(=O)CCCCC)c(I)c(C(O)=O)c1I CH$IUPAC: InChI=1S/C19H25I3N2O4/c1-3-5-7-9-11(25)23-17-14(20)13(19(27)28)15(21)18(16(17)22)24-12(26)10-8-6-4-2/h3-10H2,1-2H3,(H,23,25)(H,24,26)(H,27,28) CH$LINK: CAS 67032-31-9 CH$LINK: INCHIKEY RRCCBBFPHXTAFB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107471.txt b/BAFG/MSBNK-BAFG-CSL2311107471.txt index da5acb18222..7e98e30ea4a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107471.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107471.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCC(=O)Nc1c(I)c(NC(=O)CCCCC)c(I)c(C(O)=O)c1I CH$IUPAC: InChI=1S/C19H25I3N2O4/c1-3-5-7-9-11(25)23-17-14(20)13(19(27)28)15(21)18(16(17)22)24-12(26)10-8-6-4-2/h3-10H2,1-2H3,(H,23,25)(H,24,26)(H,27,28) CH$LINK: CAS 67032-31-9 CH$LINK: INCHIKEY RRCCBBFPHXTAFB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107472.txt b/BAFG/MSBNK-BAFG-CSL2311107472.txt index f8f9ce07aa1..3c78fd015ec 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107472.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107472.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCC(=O)Nc1c(I)c(NC(=O)CCCCC)c(I)c(C(O)=O)c1I CH$IUPAC: InChI=1S/C19H25I3N2O4/c1-3-5-7-9-11(25)23-17-14(20)13(19(27)28)15(21)18(16(17)22)24-12(26)10-8-6-4-2/h3-10H2,1-2H3,(H,23,25)(H,24,26)(H,27,28) CH$LINK: CAS 67032-31-9 CH$LINK: INCHIKEY RRCCBBFPHXTAFB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107473.txt b/BAFG/MSBNK-BAFG-CSL2311107473.txt index 74a129d3e31..d97f3c184df 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107473.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107473.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCC(=O)Nc1c(I)c(NC(=O)CCCCC)c(I)c(C(O)=O)c1I CH$IUPAC: InChI=1S/C19H25I3N2O4/c1-3-5-7-9-11(25)23-17-14(20)13(19(27)28)15(21)18(16(17)22)24-12(26)10-8-6-4-2/h3-10H2,1-2H3,(H,23,25)(H,24,26)(H,27,28) CH$LINK: CAS 67032-31-9 CH$LINK: INCHIKEY RRCCBBFPHXTAFB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107474.txt b/BAFG/MSBNK-BAFG-CSL2311107474.txt index 850413156c5..da371b21727 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107474.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107474.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCC(=O)Nc1c(I)c(NC(=O)CCCCC)c(I)c(C(O)=O)c1I CH$IUPAC: InChI=1S/C19H25I3N2O4/c1-3-5-7-9-11(25)23-17-14(20)13(19(27)28)15(21)18(16(17)22)24-12(26)10-8-6-4-2/h3-10H2,1-2H3,(H,23,25)(H,24,26)(H,27,28) CH$LINK: CAS 67032-31-9 CH$LINK: INCHIKEY RRCCBBFPHXTAFB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107475.txt b/BAFG/MSBNK-BAFG-CSL2311107475.txt index 8f69585592d..fe758d31aab 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107475.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107475.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCC(=O)Nc1c(I)c(NC(=O)CCCCC)c(I)c(C(O)=O)c1I CH$IUPAC: InChI=1S/C19H25I3N2O4/c1-3-5-7-9-11(25)23-17-14(20)13(19(27)28)15(21)18(16(17)22)24-12(26)10-8-6-4-2/h3-10H2,1-2H3,(H,23,25)(H,24,26)(H,27,28) CH$LINK: CAS 67032-31-9 CH$LINK: INCHIKEY RRCCBBFPHXTAFB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107476.txt b/BAFG/MSBNK-BAFG-CSL2311107476.txt index edd661b5fbe..b71ee229112 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107476.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107476.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCC(=O)Nc1c(I)c(NC(=O)CCCCC)c(I)c(C(O)=O)c1I CH$IUPAC: InChI=1S/C19H25I3N2O4/c1-3-5-7-9-11(25)23-17-14(20)13(19(27)28)15(21)18(16(17)22)24-12(26)10-8-6-4-2/h3-10H2,1-2H3,(H,23,25)(H,24,26)(H,27,28) CH$LINK: CAS 67032-31-9 CH$LINK: INCHIKEY RRCCBBFPHXTAFB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107477.txt b/BAFG/MSBNK-BAFG-CSL2311107477.txt index 6ac9c568c25..5c9a5f87057 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107477.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107477.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCC(=O)Nc1c(I)c(NC(=O)CCCCC)c(I)c(C(O)=O)c1I CH$IUPAC: InChI=1S/C19H25I3N2O4/c1-3-5-7-9-11(25)23-17-14(20)13(19(27)28)15(21)18(16(17)22)24-12(26)10-8-6-4-2/h3-10H2,1-2H3,(H,23,25)(H,24,26)(H,27,28) CH$LINK: CAS 67032-31-9 CH$LINK: INCHIKEY RRCCBBFPHXTAFB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107478.txt b/BAFG/MSBNK-BAFG-CSL2311107478.txt index 528f03a7b9c..ad4bb1a1c3f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107478.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107478.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc(O)cc1 CH$IUPAC: InChI=1S/C7H8O2/c1-9-7-4-2-6(8)3-5-7/h2-5,8H,1H3 CH$LINK: CAS 150-76-5 CH$LINK: INCHIKEY NWVVVBRKAWDGAB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000190; Organic compounds; Benzenoids; Phenols; Methoxyphenols AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107479.txt b/BAFG/MSBNK-BAFG-CSL2311107479.txt index a8245741d87..8afa9f5633f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107479.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107479.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc(O)cc1 CH$IUPAC: InChI=1S/C7H8O2/c1-9-7-4-2-6(8)3-5-7/h2-5,8H,1H3 CH$LINK: CAS 150-76-5 CH$LINK: INCHIKEY NWVVVBRKAWDGAB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000190; Organic compounds; Benzenoids; Phenols; Methoxyphenols AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107480.txt b/BAFG/MSBNK-BAFG-CSL2311107480.txt index 62941ee5d86..9315b3611d9 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107480.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107480.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc(O)cc1 CH$IUPAC: InChI=1S/C7H8O2/c1-9-7-4-2-6(8)3-5-7/h2-5,8H,1H3 CH$LINK: CAS 150-76-5 CH$LINK: INCHIKEY NWVVVBRKAWDGAB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000190; Organic compounds; Benzenoids; Phenols; Methoxyphenols AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107481.txt b/BAFG/MSBNK-BAFG-CSL2311107481.txt index 8cd1d81d6d0..b8ad695ac53 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107481.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107481.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc(O)cc1 CH$IUPAC: InChI=1S/C7H8O2/c1-9-7-4-2-6(8)3-5-7/h2-5,8H,1H3 CH$LINK: CAS 150-76-5 CH$LINK: INCHIKEY NWVVVBRKAWDGAB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000190; Organic compounds; Benzenoids; Phenols; Methoxyphenols AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107482.txt b/BAFG/MSBNK-BAFG-CSL2311107482.txt index 2da9a3a9dc7..4d770fb6cfc 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107482.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107482.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc(O)cc1 CH$IUPAC: InChI=1S/C7H8O2/c1-9-7-4-2-6(8)3-5-7/h2-5,8H,1H3 CH$LINK: CAS 150-76-5 CH$LINK: INCHIKEY NWVVVBRKAWDGAB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000190; Organic compounds; Benzenoids; Phenols; Methoxyphenols AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107483.txt b/BAFG/MSBNK-BAFG-CSL2311107483.txt index b14c3bf4e16..a832606eb41 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107483.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107483.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc(O)cc1 CH$IUPAC: InChI=1S/C7H8O2/c1-9-7-4-2-6(8)3-5-7/h2-5,8H,1H3 CH$LINK: CAS 150-76-5 CH$LINK: INCHIKEY NWVVVBRKAWDGAB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000190; Organic compounds; Benzenoids; Phenols; Methoxyphenols AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107484.txt b/BAFG/MSBNK-BAFG-CSL2311107484.txt index c0d4ad509bd..cc3cba475eb 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107484.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107484.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCSc1ccc2nc(NC(=O)OC)[nH]c2c1 CH$IUPAC: InChI=1S/C12H15N3O2S/c1-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16) CH$LINK: CAS 54965-21-8 CH$LINK: INCHIKEY HXHWSAZORRCQMX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004711; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; 2-benzimidazolylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107485.txt b/BAFG/MSBNK-BAFG-CSL2311107485.txt index 0cd061ee016..2a9c043fd32 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107485.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107485.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCSc1ccc2nc(NC(=O)OC)[nH]c2c1 CH$IUPAC: InChI=1S/C12H15N3O2S/c1-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16) CH$LINK: CAS 54965-21-8 CH$LINK: INCHIKEY HXHWSAZORRCQMX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004711; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; 2-benzimidazolylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107486.txt b/BAFG/MSBNK-BAFG-CSL2311107486.txt index c67fa6a278a..799ea11d952 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107486.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107486.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCSc1ccc2nc(NC(=O)OC)[nH]c2c1 CH$IUPAC: InChI=1S/C12H15N3O2S/c1-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16) CH$LINK: CAS 54965-21-8 CH$LINK: INCHIKEY HXHWSAZORRCQMX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004711; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; 2-benzimidazolylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107487.txt b/BAFG/MSBNK-BAFG-CSL2311107487.txt index 2b1554958e5..8664eb8b0f3 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107487.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107487.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCSc1ccc2nc(NC(=O)OC)[nH]c2c1 CH$IUPAC: InChI=1S/C12H15N3O2S/c1-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16) CH$LINK: CAS 54965-21-8 CH$LINK: INCHIKEY HXHWSAZORRCQMX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004711; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; 2-benzimidazolylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107488.txt b/BAFG/MSBNK-BAFG-CSL2311107488.txt index 534814a957c..53b6c27dfad 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107488.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107488.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCSc1ccc2nc(NC(=O)OC)[nH]c2c1 CH$IUPAC: InChI=1S/C12H15N3O2S/c1-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16) CH$LINK: CAS 54965-21-8 CH$LINK: INCHIKEY HXHWSAZORRCQMX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004711; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; 2-benzimidazolylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107489.txt b/BAFG/MSBNK-BAFG-CSL2311107489.txt index a2156c7a150..4559ea98ab6 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107489.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107489.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCSc1ccc2nc(NC(=O)OC)[nH]c2c1 CH$IUPAC: InChI=1S/C12H15N3O2S/c1-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16) CH$LINK: CAS 54965-21-8 CH$LINK: INCHIKEY HXHWSAZORRCQMX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004711; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; 2-benzimidazolylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107490.txt b/BAFG/MSBNK-BAFG-CSL2311107490.txt index 784bde4a0b9..4564fdac19c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107490.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107490.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCSc1ccc2nc(NC(=O)OC)[nH]c2c1 CH$IUPAC: InChI=1S/C12H15N3O2S/c1-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16) CH$LINK: CAS 54965-21-8 CH$LINK: INCHIKEY HXHWSAZORRCQMX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004711; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; 2-benzimidazolylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107491.txt b/BAFG/MSBNK-BAFG-CSL2311107491.txt index c2248cac68c..6c03313a852 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107491.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107491.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCSc1ccc2nc(NC(=O)OC)[nH]c2c1 CH$IUPAC: InChI=1S/C12H15N3O2S/c1-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16) CH$LINK: CAS 54965-21-8 CH$LINK: INCHIKEY HXHWSAZORRCQMX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004711; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; 2-benzimidazolylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107492.txt b/BAFG/MSBNK-BAFG-CSL2311107492.txt index 36234601ad8..3f4fe9c92a1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107492.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107492.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCSc1ccc2nc(NC(=O)OC)[nH]c2c1 CH$IUPAC: InChI=1S/C12H15N3O2S/c1-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16) CH$LINK: CAS 54965-21-8 CH$LINK: INCHIKEY HXHWSAZORRCQMX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004711; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; 2-benzimidazolylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107493.txt b/BAFG/MSBNK-BAFG-CSL2311107493.txt index 292cfec8199..263cf71c8e4 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107493.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107493.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCSc1ccc2nc(NC(=O)OC)[nH]c2c1 CH$IUPAC: InChI=1S/C12H15N3O2S/c1-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16) CH$LINK: CAS 54965-21-8 CH$LINK: INCHIKEY HXHWSAZORRCQMX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004711; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; 2-benzimidazolylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107494.txt b/BAFG/MSBNK-BAFG-CSL2311107494.txt index 14ad3d9bfc7..7cb208a944d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107494.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107494.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCSc1ccc2nc(NC(=O)OC)[nH]c2c1 CH$IUPAC: InChI=1S/C12H15N3O2S/c1-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16) CH$LINK: CAS 54965-21-8 CH$LINK: INCHIKEY HXHWSAZORRCQMX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004711; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; 2-benzimidazolylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107495.txt b/BAFG/MSBNK-BAFG-CSL2311107495.txt index 929bed22543..08394a30cf7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107495.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107495.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCSc1ccc2nc(NC(=O)OC)[nH]c2c1 CH$IUPAC: InChI=1S/C12H15N3O2S/c1-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16) CH$LINK: CAS 54965-21-8 CH$LINK: INCHIKEY HXHWSAZORRCQMX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004711; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; 2-benzimidazolylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107496.txt b/BAFG/MSBNK-BAFG-CSL2311107496.txt index a57bce009a8..7625941db6a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107496.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107496.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCSc1ccc2nc(NC(=O)OC)[nH]c2c1 CH$IUPAC: InChI=1S/C12H15N3O2S/c1-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16) CH$LINK: CAS 54965-21-8 CH$LINK: INCHIKEY HXHWSAZORRCQMX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004711; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; 2-benzimidazolylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107497.txt b/BAFG/MSBNK-BAFG-CSL2311107497.txt index b7bd561ddb8..9fa4abd20cd 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107497.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107497.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCSc1ccc2nc(NC(=O)OC)[nH]c2c1 CH$IUPAC: InChI=1S/C12H15N3O2S/c1-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16) CH$LINK: CAS 54965-21-8 CH$LINK: INCHIKEY HXHWSAZORRCQMX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004711; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; 2-benzimidazolylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107498.txt b/BAFG/MSBNK-BAFG-CSL2311107498.txt index 30e7342cbf6..6771012ec0f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107498.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107498.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCSc1ccc2nc(NC(=O)OC)[nH]c2c1 CH$IUPAC: InChI=1S/C12H15N3O2S/c1-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16) CH$LINK: CAS 54965-21-8 CH$LINK: INCHIKEY HXHWSAZORRCQMX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004711; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; 2-benzimidazolylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107499.txt b/BAFG/MSBNK-BAFG-CSL2311107499.txt index fea38c8abf8..d0bc99e4c9e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107499.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107499.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCSc1ccc2nc(NC(=O)OC)[nH]c2c1 CH$IUPAC: InChI=1S/C12H15N3O2S/c1-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16) CH$LINK: CAS 54965-21-8 CH$LINK: INCHIKEY HXHWSAZORRCQMX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004711; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; 2-benzimidazolylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107500.txt b/BAFG/MSBNK-BAFG-CSL2311107500.txt index de2940a688b..da9a16a800f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107500.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107500.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)NC1=C(C(=C(C(=C1I)C(=O)O)I)C(=O)NCCO)I CH$IUPAC: InChI=1S/C12H11I3N2O5/c1-4(19)17-10-8(14)5(11(20)16-2-3-18)7(13)6(9(10)15)12(21)22/h18H,2-3H2,1H3,(H,16,20)(H,17,19)(H,21,22) CH$LINK: CAS 28179-44-4 CH$LINK: INCHIKEY OLAOYPRJVHUHCF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107501.txt b/BAFG/MSBNK-BAFG-CSL2311107501.txt index ac7abec04d2..fc25d5f81a5 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107501.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107501.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)NC1=C(C(=C(C(=C1I)C(=O)O)I)C(=O)NCCO)I CH$IUPAC: InChI=1S/C12H11I3N2O5/c1-4(19)17-10-8(14)5(11(20)16-2-3-18)7(13)6(9(10)15)12(21)22/h18H,2-3H2,1H3,(H,16,20)(H,17,19)(H,21,22) CH$LINK: CAS 28179-44-4 CH$LINK: INCHIKEY OLAOYPRJVHUHCF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107502.txt b/BAFG/MSBNK-BAFG-CSL2311107502.txt index 3ac0543f5c0..1885d9fc258 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107502.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107502.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)NC1=C(C(=C(C(=C1I)C(=O)O)I)C(=O)NCCO)I CH$IUPAC: InChI=1S/C12H11I3N2O5/c1-4(19)17-10-8(14)5(11(20)16-2-3-18)7(13)6(9(10)15)12(21)22/h18H,2-3H2,1H3,(H,16,20)(H,17,19)(H,21,22) CH$LINK: CAS 28179-44-4 CH$LINK: INCHIKEY OLAOYPRJVHUHCF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107503.txt b/BAFG/MSBNK-BAFG-CSL2311107503.txt index 6b9e4f359ce..acf887bbe74 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107503.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107503.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)NC1=C(C(=C(C(=C1I)C(=O)O)I)C(=O)NCCO)I CH$IUPAC: InChI=1S/C12H11I3N2O5/c1-4(19)17-10-8(14)5(11(20)16-2-3-18)7(13)6(9(10)15)12(21)22/h18H,2-3H2,1H3,(H,16,20)(H,17,19)(H,21,22) CH$LINK: CAS 28179-44-4 CH$LINK: INCHIKEY OLAOYPRJVHUHCF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107504.txt b/BAFG/MSBNK-BAFG-CSL2311107504.txt index 081512e187b..517c4c5f2e8 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107504.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107504.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)NC1=C(C(=C(C(=C1I)C(=O)O)I)C(=O)NCCO)I CH$IUPAC: InChI=1S/C12H11I3N2O5/c1-4(19)17-10-8(14)5(11(20)16-2-3-18)7(13)6(9(10)15)12(21)22/h18H,2-3H2,1H3,(H,16,20)(H,17,19)(H,21,22) CH$LINK: CAS 28179-44-4 CH$LINK: INCHIKEY OLAOYPRJVHUHCF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107505.txt b/BAFG/MSBNK-BAFG-CSL2311107505.txt index e2b47e91836..2c51787cdd0 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107505.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107505.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)NC1=C(C(=C(C(=C1I)C(=O)O)I)C(=O)NCCO)I CH$IUPAC: InChI=1S/C12H11I3N2O5/c1-4(19)17-10-8(14)5(11(20)16-2-3-18)7(13)6(9(10)15)12(21)22/h18H,2-3H2,1H3,(H,16,20)(H,17,19)(H,21,22) CH$LINK: CAS 28179-44-4 CH$LINK: INCHIKEY OLAOYPRJVHUHCF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107506.txt b/BAFG/MSBNK-BAFG-CSL2311107506.txt index 9d87dbd3bde..c4fc76cca9b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107506.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107506.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)NC1=C(C(=C(C(=C1I)C(=O)O)I)C(=O)NCCO)I CH$IUPAC: InChI=1S/C12H11I3N2O5/c1-4(19)17-10-8(14)5(11(20)16-2-3-18)7(13)6(9(10)15)12(21)22/h18H,2-3H2,1H3,(H,16,20)(H,17,19)(H,21,22) CH$LINK: CAS 28179-44-4 CH$LINK: INCHIKEY OLAOYPRJVHUHCF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107507.txt b/BAFG/MSBNK-BAFG-CSL2311107507.txt index b59bc97809c..2fab3467529 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107507.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107507.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)NC1=C(C(=C(C(=C1I)C(=O)O)I)C(=O)NCCO)I CH$IUPAC: InChI=1S/C12H11I3N2O5/c1-4(19)17-10-8(14)5(11(20)16-2-3-18)7(13)6(9(10)15)12(21)22/h18H,2-3H2,1H3,(H,16,20)(H,17,19)(H,21,22) CH$LINK: CAS 28179-44-4 CH$LINK: INCHIKEY OLAOYPRJVHUHCF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107508.txt b/BAFG/MSBNK-BAFG-CSL2311107508.txt index 1d53196c2f1..7e604b855ae 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107508.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107508.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)NC1=C(C(=C(C(=C1I)C(=O)O)I)C(=O)NCCO)I CH$IUPAC: InChI=1S/C12H11I3N2O5/c1-4(19)17-10-8(14)5(11(20)16-2-3-18)7(13)6(9(10)15)12(21)22/h18H,2-3H2,1H3,(H,16,20)(H,17,19)(H,21,22) CH$LINK: CAS 28179-44-4 CH$LINK: INCHIKEY OLAOYPRJVHUHCF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107509.txt b/BAFG/MSBNK-BAFG-CSL2311107509.txt index 7c37407b617..126273a53fe 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107509.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107509.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)NC1=C(C(=C(C(=C1I)C(=O)O)I)C(=O)NCCO)I CH$IUPAC: InChI=1S/C12H11I3N2O5/c1-4(19)17-10-8(14)5(11(20)16-2-3-18)7(13)6(9(10)15)12(21)22/h18H,2-3H2,1H3,(H,16,20)(H,17,19)(H,21,22) CH$LINK: CAS 28179-44-4 CH$LINK: INCHIKEY OLAOYPRJVHUHCF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107510.txt b/BAFG/MSBNK-BAFG-CSL2311107510.txt index b9d1f8a8b04..d3e899598ca 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107510.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107510.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)NC1=C(C(=C(C(=C1I)C(=O)O)I)C(=O)NCCO)I CH$IUPAC: InChI=1S/C12H11I3N2O5/c1-4(19)17-10-8(14)5(11(20)16-2-3-18)7(13)6(9(10)15)12(21)22/h18H,2-3H2,1H3,(H,16,20)(H,17,19)(H,21,22) CH$LINK: CAS 28179-44-4 CH$LINK: INCHIKEY OLAOYPRJVHUHCF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107511.txt b/BAFG/MSBNK-BAFG-CSL2311107511.txt index 1a91d4ad7c9..cb7e7240730 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107511.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107511.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=C(C(=NC=C1)CSC2=NC3=C(N2)C=CC(=C3)OC(F)F)OC CH$IUPAC: InChI=1S/C16H15F2N3O3S/c1-22-13-5-6-19-12(14(13)23-2)8-25-16-20-10-4-3-9(24-15(17)18)7-11(10)21-16/h3-7,15H,8H2,1-2H3,(H,20,21) CH$LINK: CAS 102625-64-9 CH$LINK: INCHIKEY UKILEIRWOYBGEJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107512.txt b/BAFG/MSBNK-BAFG-CSL2311107512.txt index c6a03b6196a..3e08235f3cd 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107512.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107512.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=C(C(=NC=C1)CSC2=NC3=C(N2)C=CC(=C3)OC(F)F)OC CH$IUPAC: InChI=1S/C16H15F2N3O3S/c1-22-13-5-6-19-12(14(13)23-2)8-25-16-20-10-4-3-9(24-15(17)18)7-11(10)21-16/h3-7,15H,8H2,1-2H3,(H,20,21) CH$LINK: CAS 102625-64-9 CH$LINK: INCHIKEY UKILEIRWOYBGEJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107513.txt b/BAFG/MSBNK-BAFG-CSL2311107513.txt index 56b95316312..90d0970bcd5 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107513.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107513.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=C(C(=NC=C1)CSC2=NC3=C(N2)C=CC(=C3)OC(F)F)OC CH$IUPAC: InChI=1S/C16H15F2N3O3S/c1-22-13-5-6-19-12(14(13)23-2)8-25-16-20-10-4-3-9(24-15(17)18)7-11(10)21-16/h3-7,15H,8H2,1-2H3,(H,20,21) CH$LINK: CAS 102625-64-9 CH$LINK: INCHIKEY UKILEIRWOYBGEJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107514.txt b/BAFG/MSBNK-BAFG-CSL2311107514.txt index 2b58b1b7a95..d3917ce988c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107514.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107514.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=C(C(=NC=C1)CSC2=NC3=C(N2)C=CC(=C3)OC(F)F)OC CH$IUPAC: InChI=1S/C16H15F2N3O3S/c1-22-13-5-6-19-12(14(13)23-2)8-25-16-20-10-4-3-9(24-15(17)18)7-11(10)21-16/h3-7,15H,8H2,1-2H3,(H,20,21) CH$LINK: CAS 102625-64-9 CH$LINK: INCHIKEY UKILEIRWOYBGEJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107515.txt b/BAFG/MSBNK-BAFG-CSL2311107515.txt index 1b2b93271fb..0efa9afbc05 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107515.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107515.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=C(C(=NC=C1)CSC2=NC3=C(N2)C=CC(=C3)OC(F)F)OC CH$IUPAC: InChI=1S/C16H15F2N3O3S/c1-22-13-5-6-19-12(14(13)23-2)8-25-16-20-10-4-3-9(24-15(17)18)7-11(10)21-16/h3-7,15H,8H2,1-2H3,(H,20,21) CH$LINK: CAS 102625-64-9 CH$LINK: INCHIKEY UKILEIRWOYBGEJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107516.txt b/BAFG/MSBNK-BAFG-CSL2311107516.txt index 68aecfbd9d4..73137aedc83 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107516.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107516.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=C(C(=NC=C1)CSC2=NC3=C(N2)C=CC(=C3)OC(F)F)OC CH$IUPAC: InChI=1S/C16H15F2N3O3S/c1-22-13-5-6-19-12(14(13)23-2)8-25-16-20-10-4-3-9(24-15(17)18)7-11(10)21-16/h3-7,15H,8H2,1-2H3,(H,20,21) CH$LINK: CAS 102625-64-9 CH$LINK: INCHIKEY UKILEIRWOYBGEJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107517.txt b/BAFG/MSBNK-BAFG-CSL2311107517.txt index 25cf910a571..ca768aaf17d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107517.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107517.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=C(C(=NC=C1)CSC2=NC3=C(N2)C=CC(=C3)OC(F)F)OC CH$IUPAC: InChI=1S/C16H15F2N3O3S/c1-22-13-5-6-19-12(14(13)23-2)8-25-16-20-10-4-3-9(24-15(17)18)7-11(10)21-16/h3-7,15H,8H2,1-2H3,(H,20,21) CH$LINK: CAS 102625-64-9 CH$LINK: INCHIKEY UKILEIRWOYBGEJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107518.txt b/BAFG/MSBNK-BAFG-CSL2311107518.txt index 84dd2eda82e..03b54a0a6f6 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107518.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107518.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=C(C(=NC=C1)CSC2=NC3=C(N2)C=CC(=C3)OC(F)F)OC CH$IUPAC: InChI=1S/C16H15F2N3O3S/c1-22-13-5-6-19-12(14(13)23-2)8-25-16-20-10-4-3-9(24-15(17)18)7-11(10)21-16/h3-7,15H,8H2,1-2H3,(H,20,21) CH$LINK: CAS 102625-64-9 CH$LINK: INCHIKEY UKILEIRWOYBGEJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107519.txt b/BAFG/MSBNK-BAFG-CSL2311107519.txt index 2d996b4cf52..6f0518cc5a4 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107519.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107519.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=C(C(=NC=C1)CSC2=NC3=C(N2)C=CC(=C3)OC(F)F)OC CH$IUPAC: InChI=1S/C16H15F2N3O3S/c1-22-13-5-6-19-12(14(13)23-2)8-25-16-20-10-4-3-9(24-15(17)18)7-11(10)21-16/h3-7,15H,8H2,1-2H3,(H,20,21) CH$LINK: CAS 102625-64-9 CH$LINK: INCHIKEY UKILEIRWOYBGEJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107520.txt b/BAFG/MSBNK-BAFG-CSL2311107520.txt index f8fa213e604..405931a5e88 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107520.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107520.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=C(C(=NC=C1)CSC2=NC3=C(N2)C=CC(=C3)OC(F)F)OC CH$IUPAC: InChI=1S/C16H15F2N3O3S/c1-22-13-5-6-19-12(14(13)23-2)8-25-16-20-10-4-3-9(24-15(17)18)7-11(10)21-16/h3-7,15H,8H2,1-2H3,(H,20,21) CH$LINK: CAS 102625-64-9 CH$LINK: INCHIKEY UKILEIRWOYBGEJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107521.txt b/BAFG/MSBNK-BAFG-CSL2311107521.txt index 2794b2fd747..a490c3360d7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107521.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107521.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=C(C(=NC=C1)CSC2=NC3=C(N2)C=CC(=C3)OC(F)F)OC CH$IUPAC: InChI=1S/C16H15F2N3O3S/c1-22-13-5-6-19-12(14(13)23-2)8-25-16-20-10-4-3-9(24-15(17)18)7-11(10)21-16/h3-7,15H,8H2,1-2H3,(H,20,21) CH$LINK: CAS 102625-64-9 CH$LINK: INCHIKEY UKILEIRWOYBGEJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107522.txt b/BAFG/MSBNK-BAFG-CSL2311107522.txt index befefed2ee0..0b0b73d3572 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107522.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107522.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=C(C(=NC=C1)CSC2=NC3=C(N2)C=CC(=C3)OC(F)F)OC CH$IUPAC: InChI=1S/C16H15F2N3O3S/c1-22-13-5-6-19-12(14(13)23-2)8-25-16-20-10-4-3-9(24-15(17)18)7-11(10)21-16/h3-7,15H,8H2,1-2H3,(H,20,21) CH$LINK: CAS 102625-64-9 CH$LINK: INCHIKEY UKILEIRWOYBGEJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107523.txt b/BAFG/MSBNK-BAFG-CSL2311107523.txt index d46e46f40b6..ba7aa3545d9 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107523.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107523.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=C(C(=NC=C1)CSC2=NC3=C(N2)C=CC(=C3)OC(F)F)OC CH$IUPAC: InChI=1S/C16H15F2N3O3S/c1-22-13-5-6-19-12(14(13)23-2)8-25-16-20-10-4-3-9(24-15(17)18)7-11(10)21-16/h3-7,15H,8H2,1-2H3,(H,20,21) CH$LINK: CAS 102625-64-9 CH$LINK: INCHIKEY UKILEIRWOYBGEJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107524.txt b/BAFG/MSBNK-BAFG-CSL2311107524.txt index 140f063b08e..d1cd99d26ed 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107524.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107524.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=C(C(=NC=C1)CSC2=NC3=C(N2)C=CC(=C3)OC(F)F)OC CH$IUPAC: InChI=1S/C16H15F2N3O3S/c1-22-13-5-6-19-12(14(13)23-2)8-25-16-20-10-4-3-9(24-15(17)18)7-11(10)21-16/h3-7,15H,8H2,1-2H3,(H,20,21) CH$LINK: CAS 102625-64-9 CH$LINK: INCHIKEY UKILEIRWOYBGEJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107525.txt b/BAFG/MSBNK-BAFG-CSL2311107525.txt index 1de78f18a08..0e9b9c6c626 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107525.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107525.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=C(C(=NC=C1)CSC2=NC3=C(N2)C=CC(=C3)OC(F)F)OC CH$IUPAC: InChI=1S/C16H15F2N3O3S/c1-22-13-5-6-19-12(14(13)23-2)8-25-16-20-10-4-3-9(24-15(17)18)7-11(10)21-16/h3-7,15H,8H2,1-2H3,(H,20,21) CH$LINK: CAS 102625-64-9 CH$LINK: INCHIKEY UKILEIRWOYBGEJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107526.txt b/BAFG/MSBNK-BAFG-CSL2311107526.txt index 90372171f0d..37eb201638e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107526.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107526.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=C(C(=NC=C1)CSC2=NC3=C(N2)C=CC(=C3)OC(F)F)OC CH$IUPAC: InChI=1S/C16H15F2N3O3S/c1-22-13-5-6-19-12(14(13)23-2)8-25-16-20-10-4-3-9(24-15(17)18)7-11(10)21-16/h3-7,15H,8H2,1-2H3,(H,20,21) CH$LINK: CAS 102625-64-9 CH$LINK: INCHIKEY UKILEIRWOYBGEJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107527.txt b/BAFG/MSBNK-BAFG-CSL2311107527.txt index fc9bb2a2f6a..07d84ce3fc2 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107527.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107527.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(C)C(=O)Oc1cccc(c1)[C@H](C)N(C)C CH$IUPAC: InChI=1S/C14H22N2O2/c1-6-16(5)14(17)18-13-9-7-8-12(10-13)11(2)15(3)4/h7-11H,6H2,1-5H3/t11-/m0/s1 CH$LINK: CAS 123441-03-2 CH$LINK: INCHIKEY XSVMFMHYUFZWBK-NSHDSACASA-N +CH$LINK: ChemOnt CHEMONTID:0004742; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenoxy compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107528.txt b/BAFG/MSBNK-BAFG-CSL2311107528.txt index 1ddb44d6801..cd26cccc6dc 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107528.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107528.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(C)C(=O)Oc1cccc(c1)[C@H](C)N(C)C CH$IUPAC: InChI=1S/C14H22N2O2/c1-6-16(5)14(17)18-13-9-7-8-12(10-13)11(2)15(3)4/h7-11H,6H2,1-5H3/t11-/m0/s1 CH$LINK: CAS 123441-03-2 CH$LINK: INCHIKEY XSVMFMHYUFZWBK-NSHDSACASA-N +CH$LINK: ChemOnt CHEMONTID:0004742; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenoxy compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107529.txt b/BAFG/MSBNK-BAFG-CSL2311107529.txt index c19da3587ef..8adc0fab199 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107529.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107529.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(C)C(=O)Oc1cccc(c1)[C@H](C)N(C)C CH$IUPAC: InChI=1S/C14H22N2O2/c1-6-16(5)14(17)18-13-9-7-8-12(10-13)11(2)15(3)4/h7-11H,6H2,1-5H3/t11-/m0/s1 CH$LINK: CAS 123441-03-2 CH$LINK: INCHIKEY XSVMFMHYUFZWBK-NSHDSACASA-N +CH$LINK: ChemOnt CHEMONTID:0004742; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenoxy compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107530.txt b/BAFG/MSBNK-BAFG-CSL2311107530.txt index 50341428f30..2b9af16502f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107530.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107530.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(C)C(=O)Oc1cccc(c1)[C@H](C)N(C)C CH$IUPAC: InChI=1S/C14H22N2O2/c1-6-16(5)14(17)18-13-9-7-8-12(10-13)11(2)15(3)4/h7-11H,6H2,1-5H3/t11-/m0/s1 CH$LINK: CAS 123441-03-2 CH$LINK: INCHIKEY XSVMFMHYUFZWBK-NSHDSACASA-N +CH$LINK: ChemOnt CHEMONTID:0004742; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenoxy compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107531.txt b/BAFG/MSBNK-BAFG-CSL2311107531.txt index 179c6598376..690d7841d90 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107531.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107531.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(C)C(=O)Oc1cccc(c1)[C@H](C)N(C)C CH$IUPAC: InChI=1S/C14H22N2O2/c1-6-16(5)14(17)18-13-9-7-8-12(10-13)11(2)15(3)4/h7-11H,6H2,1-5H3/t11-/m0/s1 CH$LINK: CAS 123441-03-2 CH$LINK: INCHIKEY XSVMFMHYUFZWBK-NSHDSACASA-N +CH$LINK: ChemOnt CHEMONTID:0004742; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenoxy compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107532.txt b/BAFG/MSBNK-BAFG-CSL2311107532.txt index 582738dbf6b..660ffc8583e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107532.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107532.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(C)C(=O)Oc1cccc(c1)[C@H](C)N(C)C CH$IUPAC: InChI=1S/C14H22N2O2/c1-6-16(5)14(17)18-13-9-7-8-12(10-13)11(2)15(3)4/h7-11H,6H2,1-5H3/t11-/m0/s1 CH$LINK: CAS 123441-03-2 CH$LINK: INCHIKEY XSVMFMHYUFZWBK-NSHDSACASA-N +CH$LINK: ChemOnt CHEMONTID:0004742; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenoxy compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107533.txt b/BAFG/MSBNK-BAFG-CSL2311107533.txt index e24d5485620..48f9939e4cc 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107533.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107533.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(C)C(=O)Oc1cccc(c1)[C@H](C)N(C)C CH$IUPAC: InChI=1S/C14H22N2O2/c1-6-16(5)14(17)18-13-9-7-8-12(10-13)11(2)15(3)4/h7-11H,6H2,1-5H3/t11-/m0/s1 CH$LINK: CAS 123441-03-2 CH$LINK: INCHIKEY XSVMFMHYUFZWBK-NSHDSACASA-N +CH$LINK: ChemOnt CHEMONTID:0004742; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenoxy compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107534.txt b/BAFG/MSBNK-BAFG-CSL2311107534.txt index d6df51eb83c..714e5411427 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107534.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107534.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(C)C(=O)Oc1cccc(c1)[C@H](C)N(C)C CH$IUPAC: InChI=1S/C14H22N2O2/c1-6-16(5)14(17)18-13-9-7-8-12(10-13)11(2)15(3)4/h7-11H,6H2,1-5H3/t11-/m0/s1 CH$LINK: CAS 123441-03-2 CH$LINK: INCHIKEY XSVMFMHYUFZWBK-NSHDSACASA-N +CH$LINK: ChemOnt CHEMONTID:0004742; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenoxy compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107535.txt b/BAFG/MSBNK-BAFG-CSL2311107535.txt index fac8b02e425..2be4bba5b50 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107535.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107535.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(C)C(=O)Oc1cccc(c1)[C@H](C)N(C)C CH$IUPAC: InChI=1S/C14H22N2O2/c1-6-16(5)14(17)18-13-9-7-8-12(10-13)11(2)15(3)4/h7-11H,6H2,1-5H3/t11-/m0/s1 CH$LINK: CAS 123441-03-2 CH$LINK: INCHIKEY XSVMFMHYUFZWBK-NSHDSACASA-N +CH$LINK: ChemOnt CHEMONTID:0004742; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenoxy compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107536.txt b/BAFG/MSBNK-BAFG-CSL2311107536.txt index 3b4f6dea848..77bf42b37ee 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107536.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107536.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(C)C(=O)Oc1cccc(c1)[C@H](C)N(C)C CH$IUPAC: InChI=1S/C14H22N2O2/c1-6-16(5)14(17)18-13-9-7-8-12(10-13)11(2)15(3)4/h7-11H,6H2,1-5H3/t11-/m0/s1 CH$LINK: CAS 123441-03-2 CH$LINK: INCHIKEY XSVMFMHYUFZWBK-NSHDSACASA-N +CH$LINK: ChemOnt CHEMONTID:0004742; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenoxy compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107537.txt b/BAFG/MSBNK-BAFG-CSL2311107537.txt index 5408ca5883c..7f01c25a00d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107537.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107537.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(C)C(=O)Oc1cccc(c1)[C@H](C)N(C)C CH$IUPAC: InChI=1S/C14H22N2O2/c1-6-16(5)14(17)18-13-9-7-8-12(10-13)11(2)15(3)4/h7-11H,6H2,1-5H3/t11-/m0/s1 CH$LINK: CAS 123441-03-2 CH$LINK: INCHIKEY XSVMFMHYUFZWBK-NSHDSACASA-N +CH$LINK: ChemOnt CHEMONTID:0004742; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenoxy compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107538.txt b/BAFG/MSBNK-BAFG-CSL2311107538.txt index 8f662af0024..fdc357409d8 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107538.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107538.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(C)C(=O)Oc1cccc(c1)[C@H](C)N(C)C CH$IUPAC: InChI=1S/C14H22N2O2/c1-6-16(5)14(17)18-13-9-7-8-12(10-13)11(2)15(3)4/h7-11H,6H2,1-5H3/t11-/m0/s1 CH$LINK: CAS 123441-03-2 CH$LINK: INCHIKEY XSVMFMHYUFZWBK-NSHDSACASA-N +CH$LINK: ChemOnt CHEMONTID:0004742; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenoxy compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107539.txt b/BAFG/MSBNK-BAFG-CSL2311107539.txt index 15969c1d35f..70f4295fe30 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107539.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107539.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(C)C(=O)Oc1cccc(c1)[C@H](C)N(C)C CH$IUPAC: InChI=1S/C14H22N2O2/c1-6-16(5)14(17)18-13-9-7-8-12(10-13)11(2)15(3)4/h7-11H,6H2,1-5H3/t11-/m0/s1 CH$LINK: CAS 123441-03-2 CH$LINK: INCHIKEY XSVMFMHYUFZWBK-NSHDSACASA-N +CH$LINK: ChemOnt CHEMONTID:0004742; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenoxy compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107540.txt b/BAFG/MSBNK-BAFG-CSL2311107540.txt index 58a88951922..3cf3419e049 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107540.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107540.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(C)C(=O)Oc1cccc(c1)[C@H](C)N(C)C CH$IUPAC: InChI=1S/C14H22N2O2/c1-6-16(5)14(17)18-13-9-7-8-12(10-13)11(2)15(3)4/h7-11H,6H2,1-5H3/t11-/m0/s1 CH$LINK: CAS 123441-03-2 CH$LINK: INCHIKEY XSVMFMHYUFZWBK-NSHDSACASA-N +CH$LINK: ChemOnt CHEMONTID:0004742; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenoxy compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107541.txt b/BAFG/MSBNK-BAFG-CSL2311107541.txt index d07b5740c99..90a349c5466 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107541.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107541.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(C)C(=O)Oc1cccc(c1)[C@H](C)N(C)C CH$IUPAC: InChI=1S/C14H22N2O2/c1-6-16(5)14(17)18-13-9-7-8-12(10-13)11(2)15(3)4/h7-11H,6H2,1-5H3/t11-/m0/s1 CH$LINK: CAS 123441-03-2 CH$LINK: INCHIKEY XSVMFMHYUFZWBK-NSHDSACASA-N +CH$LINK: ChemOnt CHEMONTID:0004742; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenoxy compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107542.txt b/BAFG/MSBNK-BAFG-CSL2311107542.txt index 5785e1cf383..a98dd8664ed 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107542.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107542.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(C)C(=O)Oc1cccc(c1)[C@H](C)N(C)C CH$IUPAC: InChI=1S/C14H22N2O2/c1-6-16(5)14(17)18-13-9-7-8-12(10-13)11(2)15(3)4/h7-11H,6H2,1-5H3/t11-/m0/s1 CH$LINK: CAS 123441-03-2 CH$LINK: INCHIKEY XSVMFMHYUFZWBK-NSHDSACASA-N +CH$LINK: ChemOnt CHEMONTID:0004742; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenoxy compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107543.txt b/BAFG/MSBNK-BAFG-CSL2311107543.txt index 84ca95646db..97f9864c935 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107543.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107543.txt @@ -15,6 +15,7 @@ CH$SMILES: S=C1Nc2ccccc2O1 CH$IUPAC: InChI=1S/C7H5NOS/c10-7-8-5-3-1-2-4-6(5)9-7/h1-4H,(H,8,10) CH$LINK: CAS 2382-96-9 CH$LINK: INCHIKEY FLFWJIBUZQARMD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000302; Organic compounds; Organoheterocyclic compounds; Benzoxazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107544.txt b/BAFG/MSBNK-BAFG-CSL2311107544.txt index 697dec90949..6c01a78aebc 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107544.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107544.txt @@ -15,6 +15,7 @@ CH$SMILES: S=C1Nc2ccccc2O1 CH$IUPAC: InChI=1S/C7H5NOS/c10-7-8-5-3-1-2-4-6(5)9-7/h1-4H,(H,8,10) CH$LINK: CAS 2382-96-9 CH$LINK: INCHIKEY FLFWJIBUZQARMD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000302; Organic compounds; Organoheterocyclic compounds; Benzoxazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107545.txt b/BAFG/MSBNK-BAFG-CSL2311107545.txt index b57c8bea1d0..bee9346b50e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107545.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107545.txt @@ -15,6 +15,7 @@ CH$SMILES: S=C1Nc2ccccc2O1 CH$IUPAC: InChI=1S/C7H5NOS/c10-7-8-5-3-1-2-4-6(5)9-7/h1-4H,(H,8,10) CH$LINK: CAS 2382-96-9 CH$LINK: INCHIKEY FLFWJIBUZQARMD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000302; Organic compounds; Organoheterocyclic compounds; Benzoxazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107546.txt b/BAFG/MSBNK-BAFG-CSL2311107546.txt index e94824ef6c0..8b8e4eb8a47 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107546.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107546.txt @@ -15,6 +15,7 @@ CH$SMILES: S=C1Nc2ccccc2O1 CH$IUPAC: InChI=1S/C7H5NOS/c10-7-8-5-3-1-2-4-6(5)9-7/h1-4H,(H,8,10) CH$LINK: CAS 2382-96-9 CH$LINK: INCHIKEY FLFWJIBUZQARMD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000302; Organic compounds; Organoheterocyclic compounds; Benzoxazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107547.txt b/BAFG/MSBNK-BAFG-CSL2311107547.txt index ea0324bc1ba..fb4f0ddf397 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107547.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107547.txt @@ -15,6 +15,7 @@ CH$SMILES: S=C1Nc2ccccc2O1 CH$IUPAC: InChI=1S/C7H5NOS/c10-7-8-5-3-1-2-4-6(5)9-7/h1-4H,(H,8,10) CH$LINK: CAS 2382-96-9 CH$LINK: INCHIKEY FLFWJIBUZQARMD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000302; Organic compounds; Organoheterocyclic compounds; Benzoxazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107548.txt b/BAFG/MSBNK-BAFG-CSL2311107548.txt index 5897f342d69..d70a19dffa8 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107548.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107548.txt @@ -15,6 +15,7 @@ CH$SMILES: S=C1Nc2ccccc2O1 CH$IUPAC: InChI=1S/C7H5NOS/c10-7-8-5-3-1-2-4-6(5)9-7/h1-4H,(H,8,10) CH$LINK: CAS 2382-96-9 CH$LINK: INCHIKEY FLFWJIBUZQARMD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000302; Organic compounds; Organoheterocyclic compounds; Benzoxazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107549.txt b/BAFG/MSBNK-BAFG-CSL2311107549.txt index 8e59299ea41..9d9a5e43bfb 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107549.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107549.txt @@ -15,6 +15,7 @@ CH$SMILES: S=C1Nc2ccccc2O1 CH$IUPAC: InChI=1S/C7H5NOS/c10-7-8-5-3-1-2-4-6(5)9-7/h1-4H,(H,8,10) CH$LINK: CAS 2382-96-9 CH$LINK: INCHIKEY FLFWJIBUZQARMD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000302; Organic compounds; Organoheterocyclic compounds; Benzoxazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107550.txt b/BAFG/MSBNK-BAFG-CSL2311107550.txt index e9b475dcf6e..7a8bad9c006 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107550.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107550.txt @@ -15,6 +15,7 @@ CH$SMILES: S=C1Nc2ccccc2O1 CH$IUPAC: InChI=1S/C7H5NOS/c10-7-8-5-3-1-2-4-6(5)9-7/h1-4H,(H,8,10) CH$LINK: CAS 2382-96-9 CH$LINK: INCHIKEY FLFWJIBUZQARMD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000302; Organic compounds; Organoheterocyclic compounds; Benzoxazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107551.txt b/BAFG/MSBNK-BAFG-CSL2311107551.txt index 40b75512514..da32a71170e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107551.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107551.txt @@ -15,6 +15,7 @@ CH$SMILES: S=C1Nc2ccccc2O1 CH$IUPAC: InChI=1S/C7H5NOS/c10-7-8-5-3-1-2-4-6(5)9-7/h1-4H,(H,8,10) CH$LINK: CAS 2382-96-9 CH$LINK: INCHIKEY FLFWJIBUZQARMD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000302; Organic compounds; Organoheterocyclic compounds; Benzoxazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107552.txt b/BAFG/MSBNK-BAFG-CSL2311107552.txt index bbbb6159283..35ffd3a6484 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107552.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107552.txt @@ -15,6 +15,7 @@ CH$SMILES: S=C1Nc2ccccc2O1 CH$IUPAC: InChI=1S/C7H5NOS/c10-7-8-5-3-1-2-4-6(5)9-7/h1-4H,(H,8,10) CH$LINK: CAS 2382-96-9 CH$LINK: INCHIKEY FLFWJIBUZQARMD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000302; Organic compounds; Organoheterocyclic compounds; Benzoxazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107553.txt b/BAFG/MSBNK-BAFG-CSL2311107553.txt index 8adba24df3c..8e5b6b6d64b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107553.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107553.txt @@ -15,6 +15,7 @@ CH$SMILES: S=C1Nc2ccccc2O1 CH$IUPAC: InChI=1S/C7H5NOS/c10-7-8-5-3-1-2-4-6(5)9-7/h1-4H,(H,8,10) CH$LINK: CAS 2382-96-9 CH$LINK: INCHIKEY FLFWJIBUZQARMD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000302; Organic compounds; Organoheterocyclic compounds; Benzoxazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107554.txt b/BAFG/MSBNK-BAFG-CSL2311107554.txt index a7043ddcc16..ef9f4e2c300 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107554.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107554.txt @@ -15,6 +15,7 @@ CH$SMILES: S=C1Nc2ccccc2O1 CH$IUPAC: InChI=1S/C7H5NOS/c10-7-8-5-3-1-2-4-6(5)9-7/h1-4H,(H,8,10) CH$LINK: CAS 2382-96-9 CH$LINK: INCHIKEY FLFWJIBUZQARMD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000302; Organic compounds; Organoheterocyclic compounds; Benzoxazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107555.txt b/BAFG/MSBNK-BAFG-CSL2311107555.txt index 73e71942a94..2bba64c00c7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107555.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107555.txt @@ -15,6 +15,7 @@ CH$SMILES: S=C1Nc2ccccc2O1 CH$IUPAC: InChI=1S/C7H5NOS/c10-7-8-5-3-1-2-4-6(5)9-7/h1-4H,(H,8,10) CH$LINK: CAS 2382-96-9 CH$LINK: INCHIKEY FLFWJIBUZQARMD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000302; Organic compounds; Organoheterocyclic compounds; Benzoxazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107556.txt b/BAFG/MSBNK-BAFG-CSL2311107556.txt index 8dfadbf3116..1fd7591245e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107556.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107556.txt @@ -15,6 +15,7 @@ CH$SMILES: S=C1Nc2ccccc2O1 CH$IUPAC: InChI=1S/C7H5NOS/c10-7-8-5-3-1-2-4-6(5)9-7/h1-4H,(H,8,10) CH$LINK: CAS 2382-96-9 CH$LINK: INCHIKEY FLFWJIBUZQARMD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000302; Organic compounds; Organoheterocyclic compounds; Benzoxazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107557.txt b/BAFG/MSBNK-BAFG-CSL2311107557.txt index f0c5ed4c912..5460b240b08 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107557.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107557.txt @@ -15,6 +15,7 @@ CH$SMILES: S=C1Nc2ccccc2O1 CH$IUPAC: InChI=1S/C7H5NOS/c10-7-8-5-3-1-2-4-6(5)9-7/h1-4H,(H,8,10) CH$LINK: CAS 2382-96-9 CH$LINK: INCHIKEY FLFWJIBUZQARMD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000302; Organic compounds; Organoheterocyclic compounds; Benzoxazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107558.txt b/BAFG/MSBNK-BAFG-CSL2311107558.txt index d0106674af4..f8dc425e947 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107558.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107558.txt @@ -15,6 +15,7 @@ CH$SMILES: S=C1Nc2ccccc2O1 CH$IUPAC: InChI=1S/C7H5NOS/c10-7-8-5-3-1-2-4-6(5)9-7/h1-4H,(H,8,10) CH$LINK: CAS 2382-96-9 CH$LINK: INCHIKEY FLFWJIBUZQARMD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000302; Organic compounds; Organoheterocyclic compounds; Benzoxazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107559.txt b/BAFG/MSBNK-BAFG-CSL2311107559.txt index 0b4d640c8fe..04751edb0ce 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107559.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107559.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C CH$IUPAC: InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19H,4-11H2,1-3H3/t16-,17+,18-,19-,20-,21+/m0/s1 CH$LINK: CAS 57-83-0 CH$LINK: INCHIKEY RJKFOVLPORLFTN-LEKSSAKUSA-N +CH$LINK: ChemOnt CHEMONTID:0003569; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Pregnane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107560.txt b/BAFG/MSBNK-BAFG-CSL2311107560.txt index b9a22ae25b4..a7a86fe1be2 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107560.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107560.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C CH$IUPAC: InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19H,4-11H2,1-3H3/t16-,17+,18-,19-,20-,21+/m0/s1 CH$LINK: CAS 57-83-0 CH$LINK: INCHIKEY RJKFOVLPORLFTN-LEKSSAKUSA-N +CH$LINK: ChemOnt CHEMONTID:0003569; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Pregnane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107561.txt b/BAFG/MSBNK-BAFG-CSL2311107561.txt index 184c66ad825..0483965f086 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107561.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107561.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C CH$IUPAC: InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19H,4-11H2,1-3H3/t16-,17+,18-,19-,20-,21+/m0/s1 CH$LINK: CAS 57-83-0 CH$LINK: INCHIKEY RJKFOVLPORLFTN-LEKSSAKUSA-N +CH$LINK: ChemOnt CHEMONTID:0003569; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Pregnane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107562.txt b/BAFG/MSBNK-BAFG-CSL2311107562.txt index 2bdff9067de..3f2902d2d06 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107562.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107562.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C CH$IUPAC: InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19H,4-11H2,1-3H3/t16-,17+,18-,19-,20-,21+/m0/s1 CH$LINK: CAS 57-83-0 CH$LINK: INCHIKEY RJKFOVLPORLFTN-LEKSSAKUSA-N +CH$LINK: ChemOnt CHEMONTID:0003569; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Pregnane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107563.txt b/BAFG/MSBNK-BAFG-CSL2311107563.txt index a0e9bfe81d0..ba9a6838f8e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107563.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107563.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C CH$IUPAC: InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19H,4-11H2,1-3H3/t16-,17+,18-,19-,20-,21+/m0/s1 CH$LINK: CAS 57-83-0 CH$LINK: INCHIKEY RJKFOVLPORLFTN-LEKSSAKUSA-N +CH$LINK: ChemOnt CHEMONTID:0003569; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Pregnane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107564.txt b/BAFG/MSBNK-BAFG-CSL2311107564.txt index 1f3f77aa690..e092805eced 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107564.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107564.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C CH$IUPAC: InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19H,4-11H2,1-3H3/t16-,17+,18-,19-,20-,21+/m0/s1 CH$LINK: CAS 57-83-0 CH$LINK: INCHIKEY RJKFOVLPORLFTN-LEKSSAKUSA-N +CH$LINK: ChemOnt CHEMONTID:0003569; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Pregnane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107565.txt b/BAFG/MSBNK-BAFG-CSL2311107565.txt index 4889d25586c..4dc50b0f450 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107565.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107565.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C CH$IUPAC: InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19H,4-11H2,1-3H3/t16-,17+,18-,19-,20-,21+/m0/s1 CH$LINK: CAS 57-83-0 CH$LINK: INCHIKEY RJKFOVLPORLFTN-LEKSSAKUSA-N +CH$LINK: ChemOnt CHEMONTID:0003569; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Pregnane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107566.txt b/BAFG/MSBNK-BAFG-CSL2311107566.txt index 4046d9a1689..da24ed81c11 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107566.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107566.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C CH$IUPAC: InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19H,4-11H2,1-3H3/t16-,17+,18-,19-,20-,21+/m0/s1 CH$LINK: CAS 57-83-0 CH$LINK: INCHIKEY RJKFOVLPORLFTN-LEKSSAKUSA-N +CH$LINK: ChemOnt CHEMONTID:0003569; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Pregnane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107567.txt b/BAFG/MSBNK-BAFG-CSL2311107567.txt index ec4cd09aef0..85612acd428 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107567.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107567.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C CH$IUPAC: InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19H,4-11H2,1-3H3/t16-,17+,18-,19-,20-,21+/m0/s1 CH$LINK: CAS 57-83-0 CH$LINK: INCHIKEY RJKFOVLPORLFTN-LEKSSAKUSA-N +CH$LINK: ChemOnt CHEMONTID:0003569; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Pregnane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107568.txt b/BAFG/MSBNK-BAFG-CSL2311107568.txt index 321ba5cc00e..577baa4735d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107568.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107568.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C CH$IUPAC: InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19H,4-11H2,1-3H3/t16-,17+,18-,19-,20-,21+/m0/s1 CH$LINK: CAS 57-83-0 CH$LINK: INCHIKEY RJKFOVLPORLFTN-LEKSSAKUSA-N +CH$LINK: ChemOnt CHEMONTID:0003569; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Pregnane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107569.txt b/BAFG/MSBNK-BAFG-CSL2311107569.txt index 645bc673997..b99aa490b92 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107569.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107569.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C CH$IUPAC: InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19H,4-11H2,1-3H3/t16-,17+,18-,19-,20-,21+/m0/s1 CH$LINK: CAS 57-83-0 CH$LINK: INCHIKEY RJKFOVLPORLFTN-LEKSSAKUSA-N +CH$LINK: ChemOnt CHEMONTID:0003569; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Pregnane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107570.txt b/BAFG/MSBNK-BAFG-CSL2311107570.txt index 75c1b2ef637..0c668ee13a6 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107570.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107570.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C CH$IUPAC: InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19H,4-11H2,1-3H3/t16-,17+,18-,19-,20-,21+/m0/s1 CH$LINK: CAS 57-83-0 CH$LINK: INCHIKEY RJKFOVLPORLFTN-LEKSSAKUSA-N +CH$LINK: ChemOnt CHEMONTID:0003569; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Pregnane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107571.txt b/BAFG/MSBNK-BAFG-CSL2311107571.txt index f5c334170cd..59227c395a0 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107571.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107571.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C CH$IUPAC: InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19H,4-11H2,1-3H3/t16-,17+,18-,19-,20-,21+/m0/s1 CH$LINK: CAS 57-83-0 CH$LINK: INCHIKEY RJKFOVLPORLFTN-LEKSSAKUSA-N +CH$LINK: ChemOnt CHEMONTID:0003569; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Pregnane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107572.txt b/BAFG/MSBNK-BAFG-CSL2311107572.txt index 2a1b053f3be..f42540ca072 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107572.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107572.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C CH$IUPAC: InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19H,4-11H2,1-3H3/t16-,17+,18-,19-,20-,21+/m0/s1 CH$LINK: CAS 57-83-0 CH$LINK: INCHIKEY RJKFOVLPORLFTN-LEKSSAKUSA-N +CH$LINK: ChemOnt CHEMONTID:0003569; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Pregnane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107573.txt b/BAFG/MSBNK-BAFG-CSL2311107573.txt index 77a76fe7f2d..765f0d1d771 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107573.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107573.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C CH$IUPAC: InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19H,4-11H2,1-3H3/t16-,17+,18-,19-,20-,21+/m0/s1 CH$LINK: CAS 57-83-0 CH$LINK: INCHIKEY RJKFOVLPORLFTN-LEKSSAKUSA-N +CH$LINK: ChemOnt CHEMONTID:0003569; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Pregnane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107574.txt b/BAFG/MSBNK-BAFG-CSL2311107574.txt index 1f9f3ce4948..670bb48b48c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107574.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107574.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C CH$IUPAC: InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19H,4-11H2,1-3H3/t16-,17+,18-,19-,20-,21+/m0/s1 CH$LINK: CAS 57-83-0 CH$LINK: INCHIKEY RJKFOVLPORLFTN-LEKSSAKUSA-N +CH$LINK: ChemOnt CHEMONTID:0003569; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Pregnane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107575.txt b/BAFG/MSBNK-BAFG-CSL2311107575.txt index a7d6d828698..ee165b3a829 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107575.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107575.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC1=CC=CC(=C1N(C(C)COC)C(=O)CS(=O)(=O)O)C CH$IUPAC: InChI=1S/C15H23NO5S/c1-5-13-8-6-7-11(2)15(13)16(12(3)9-21-4)14(17)10-22(18,19)20/h6-8,12H,5,9-10H2,1-4H3,(H,18,19,20) CH$LINK: CAS 171118-09-5 CH$LINK: INCHIKEY CIGKZVUEZXGYSV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107576.txt b/BAFG/MSBNK-BAFG-CSL2311107576.txt index b33f6984b5e..e809175868d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107576.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107576.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC1=CC=CC(=C1N(C(C)COC)C(=O)CS(=O)(=O)O)C CH$IUPAC: InChI=1S/C15H23NO5S/c1-5-13-8-6-7-11(2)15(13)16(12(3)9-21-4)14(17)10-22(18,19)20/h6-8,12H,5,9-10H2,1-4H3,(H,18,19,20) CH$LINK: CAS 171118-09-5 CH$LINK: INCHIKEY CIGKZVUEZXGYSV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107577.txt b/BAFG/MSBNK-BAFG-CSL2311107577.txt index 386e7859e9a..272b3334b9d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107577.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107577.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC1=CC=CC(=C1N(C(C)COC)C(=O)CS(=O)(=O)O)C CH$IUPAC: InChI=1S/C15H23NO5S/c1-5-13-8-6-7-11(2)15(13)16(12(3)9-21-4)14(17)10-22(18,19)20/h6-8,12H,5,9-10H2,1-4H3,(H,18,19,20) CH$LINK: CAS 171118-09-5 CH$LINK: INCHIKEY CIGKZVUEZXGYSV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107578.txt b/BAFG/MSBNK-BAFG-CSL2311107578.txt index 91cd042b73a..d63999abe25 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107578.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107578.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC1=CC=CC(=C1N(C(C)COC)C(=O)CS(=O)(=O)O)C CH$IUPAC: InChI=1S/C15H23NO5S/c1-5-13-8-6-7-11(2)15(13)16(12(3)9-21-4)14(17)10-22(18,19)20/h6-8,12H,5,9-10H2,1-4H3,(H,18,19,20) CH$LINK: CAS 171118-09-5 CH$LINK: INCHIKEY CIGKZVUEZXGYSV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107579.txt b/BAFG/MSBNK-BAFG-CSL2311107579.txt index c1d63ec0cb1..3b7b24521b1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107579.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107579.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC1=CC=CC(=C1N(C(C)COC)C(=O)CS(=O)(=O)O)C CH$IUPAC: InChI=1S/C15H23NO5S/c1-5-13-8-6-7-11(2)15(13)16(12(3)9-21-4)14(17)10-22(18,19)20/h6-8,12H,5,9-10H2,1-4H3,(H,18,19,20) CH$LINK: CAS 171118-09-5 CH$LINK: INCHIKEY CIGKZVUEZXGYSV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107580.txt b/BAFG/MSBNK-BAFG-CSL2311107580.txt index 9bed8556106..96c80a7b9bf 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107580.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107580.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC1=CC=CC(=C1N(C(C)COC)C(=O)CS(=O)(=O)O)C CH$IUPAC: InChI=1S/C15H23NO5S/c1-5-13-8-6-7-11(2)15(13)16(12(3)9-21-4)14(17)10-22(18,19)20/h6-8,12H,5,9-10H2,1-4H3,(H,18,19,20) CH$LINK: CAS 171118-09-5 CH$LINK: INCHIKEY CIGKZVUEZXGYSV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107581.txt b/BAFG/MSBNK-BAFG-CSL2311107581.txt index 94a3e23a050..9981d38063d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107581.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107581.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC1=CC=CC(=C1N(C(C)COC)C(=O)CS(=O)(=O)O)C CH$IUPAC: InChI=1S/C15H23NO5S/c1-5-13-8-6-7-11(2)15(13)16(12(3)9-21-4)14(17)10-22(18,19)20/h6-8,12H,5,9-10H2,1-4H3,(H,18,19,20) CH$LINK: CAS 171118-09-5 CH$LINK: INCHIKEY CIGKZVUEZXGYSV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107582.txt b/BAFG/MSBNK-BAFG-CSL2311107582.txt index 51087ba67b5..1bed2924cd7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107582.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107582.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC1=CC=CC(=C1N(C(C)COC)C(=O)CS(=O)(=O)O)C CH$IUPAC: InChI=1S/C15H23NO5S/c1-5-13-8-6-7-11(2)15(13)16(12(3)9-21-4)14(17)10-22(18,19)20/h6-8,12H,5,9-10H2,1-4H3,(H,18,19,20) CH$LINK: CAS 171118-09-5 CH$LINK: INCHIKEY CIGKZVUEZXGYSV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107583.txt b/BAFG/MSBNK-BAFG-CSL2311107583.txt index d50facc0682..8a0ef40d1c2 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107583.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107583.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC1=CC=CC(=C1N(C(C)COC)C(=O)CS(=O)(=O)O)C CH$IUPAC: InChI=1S/C15H23NO5S/c1-5-13-8-6-7-11(2)15(13)16(12(3)9-21-4)14(17)10-22(18,19)20/h6-8,12H,5,9-10H2,1-4H3,(H,18,19,20) CH$LINK: CAS 171118-09-5 CH$LINK: INCHIKEY CIGKZVUEZXGYSV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107584.txt b/BAFG/MSBNK-BAFG-CSL2311107584.txt index f8751ccdcc0..7648c726e5a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107584.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107584.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC1=CC=CC(=C1N(C(C)COC)C(=O)CS(=O)(=O)O)C CH$IUPAC: InChI=1S/C15H23NO5S/c1-5-13-8-6-7-11(2)15(13)16(12(3)9-21-4)14(17)10-22(18,19)20/h6-8,12H,5,9-10H2,1-4H3,(H,18,19,20) CH$LINK: CAS 171118-09-5 CH$LINK: INCHIKEY CIGKZVUEZXGYSV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107585.txt b/BAFG/MSBNK-BAFG-CSL2311107585.txt index 90157c3dab7..ecaf914c2ca 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107585.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107585.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC1=CC=CC(=C1N(C(C)COC)C(=O)CS(=O)(=O)O)C CH$IUPAC: InChI=1S/C15H23NO5S/c1-5-13-8-6-7-11(2)15(13)16(12(3)9-21-4)14(17)10-22(18,19)20/h6-8,12H,5,9-10H2,1-4H3,(H,18,19,20) CH$LINK: CAS 171118-09-5 CH$LINK: INCHIKEY CIGKZVUEZXGYSV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107586.txt b/BAFG/MSBNK-BAFG-CSL2311107586.txt index a6b8b027742..b8c5f664405 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107586.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107586.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC1=CC=CC(=C1N(C(C)COC)C(=O)CS(=O)(=O)O)C CH$IUPAC: InChI=1S/C15H23NO5S/c1-5-13-8-6-7-11(2)15(13)16(12(3)9-21-4)14(17)10-22(18,19)20/h6-8,12H,5,9-10H2,1-4H3,(H,18,19,20) CH$LINK: CAS 171118-09-5 CH$LINK: INCHIKEY CIGKZVUEZXGYSV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107587.txt b/BAFG/MSBNK-BAFG-CSL2311107587.txt index 1de321c4b89..40305c383c6 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107587.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107587.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC1=CC=CC(=C1N(C(C)COC)C(=O)CS(=O)(=O)O)C CH$IUPAC: InChI=1S/C15H23NO5S/c1-5-13-8-6-7-11(2)15(13)16(12(3)9-21-4)14(17)10-22(18,19)20/h6-8,12H,5,9-10H2,1-4H3,(H,18,19,20) CH$LINK: CAS 171118-09-5 CH$LINK: INCHIKEY CIGKZVUEZXGYSV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107588.txt b/BAFG/MSBNK-BAFG-CSL2311107588.txt index 72f7fb018da..6b369a94819 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107588.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107588.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC1=CC=CC(=C1N(C(C)COC)C(=O)CS(=O)(=O)O)C CH$IUPAC: InChI=1S/C15H23NO5S/c1-5-13-8-6-7-11(2)15(13)16(12(3)9-21-4)14(17)10-22(18,19)20/h6-8,12H,5,9-10H2,1-4H3,(H,18,19,20) CH$LINK: CAS 171118-09-5 CH$LINK: INCHIKEY CIGKZVUEZXGYSV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107589.txt b/BAFG/MSBNK-BAFG-CSL2311107589.txt index 4e478a97773..5f9db290b15 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107589.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107589.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC1=CC=CC(=C1N(C(C)COC)C(=O)CS(=O)(=O)O)C CH$IUPAC: InChI=1S/C15H23NO5S/c1-5-13-8-6-7-11(2)15(13)16(12(3)9-21-4)14(17)10-22(18,19)20/h6-8,12H,5,9-10H2,1-4H3,(H,18,19,20) CH$LINK: CAS 171118-09-5 CH$LINK: INCHIKEY CIGKZVUEZXGYSV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107590.txt b/BAFG/MSBNK-BAFG-CSL2311107590.txt index fccb7bb1994..296b80cfbf0 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107590.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107590.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC1=CC=CC(=C1N(C(C)COC)C(=O)CS(=O)(=O)O)C CH$IUPAC: InChI=1S/C15H23NO5S/c1-5-13-8-6-7-11(2)15(13)16(12(3)9-21-4)14(17)10-22(18,19)20/h6-8,12H,5,9-10H2,1-4H3,(H,18,19,20) CH$LINK: CAS 171118-09-5 CH$LINK: INCHIKEY CIGKZVUEZXGYSV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107591.txt b/BAFG/MSBNK-BAFG-CSL2311107591.txt index ffab78d8cd7..085cef91e84 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107591.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107591.txt @@ -15,6 +15,7 @@ CH$SMILES: NC(Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1)C(O)=O CH$IUPAC: InChI=1S/C15H13I2NO4/c16-11-5-8(7-13(18)15(20)21)6-12(17)14(11)22-10-3-1-9(19)2-4-10/h1-6,13,19H,7,18H2,(H,20,21) CH$LINK: CAS 1041-01-6 CH$LINK: INCHIKEY ZHSOTLOTTDYIIK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107592.txt b/BAFG/MSBNK-BAFG-CSL2311107592.txt index 2b99eeab50e..7360b232da0 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107592.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107592.txt @@ -15,6 +15,7 @@ CH$SMILES: NC(Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1)C(O)=O CH$IUPAC: InChI=1S/C15H13I2NO4/c16-11-5-8(7-13(18)15(20)21)6-12(17)14(11)22-10-3-1-9(19)2-4-10/h1-6,13,19H,7,18H2,(H,20,21) CH$LINK: CAS 1041-01-6 CH$LINK: INCHIKEY ZHSOTLOTTDYIIK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107593.txt b/BAFG/MSBNK-BAFG-CSL2311107593.txt index 208f8483716..cc2c1532425 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107593.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107593.txt @@ -15,6 +15,7 @@ CH$SMILES: NC(Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1)C(O)=O CH$IUPAC: InChI=1S/C15H13I2NO4/c16-11-5-8(7-13(18)15(20)21)6-12(17)14(11)22-10-3-1-9(19)2-4-10/h1-6,13,19H,7,18H2,(H,20,21) CH$LINK: CAS 1041-01-6 CH$LINK: INCHIKEY ZHSOTLOTTDYIIK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107594.txt b/BAFG/MSBNK-BAFG-CSL2311107594.txt index 1b6640af199..abe74a00be6 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107594.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107594.txt @@ -15,6 +15,7 @@ CH$SMILES: NC(Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1)C(O)=O CH$IUPAC: InChI=1S/C15H13I2NO4/c16-11-5-8(7-13(18)15(20)21)6-12(17)14(11)22-10-3-1-9(19)2-4-10/h1-6,13,19H,7,18H2,(H,20,21) CH$LINK: CAS 1041-01-6 CH$LINK: INCHIKEY ZHSOTLOTTDYIIK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107595.txt b/BAFG/MSBNK-BAFG-CSL2311107595.txt index 33c4f042db5..c4dbe39d34c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107595.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107595.txt @@ -15,6 +15,7 @@ CH$SMILES: NC(Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1)C(O)=O CH$IUPAC: InChI=1S/C15H13I2NO4/c16-11-5-8(7-13(18)15(20)21)6-12(17)14(11)22-10-3-1-9(19)2-4-10/h1-6,13,19H,7,18H2,(H,20,21) CH$LINK: CAS 1041-01-6 CH$LINK: INCHIKEY ZHSOTLOTTDYIIK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107596.txt b/BAFG/MSBNK-BAFG-CSL2311107596.txt index bbe83d05ae7..55c9fe29103 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107596.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107596.txt @@ -15,6 +15,7 @@ CH$SMILES: NC(Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1)C(O)=O CH$IUPAC: InChI=1S/C15H13I2NO4/c16-11-5-8(7-13(18)15(20)21)6-12(17)14(11)22-10-3-1-9(19)2-4-10/h1-6,13,19H,7,18H2,(H,20,21) CH$LINK: CAS 1041-01-6 CH$LINK: INCHIKEY ZHSOTLOTTDYIIK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107597.txt b/BAFG/MSBNK-BAFG-CSL2311107597.txt index 806dcab24ed..94e0a73e3af 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107597.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107597.txt @@ -15,6 +15,7 @@ CH$SMILES: NC(Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1)C(O)=O CH$IUPAC: InChI=1S/C15H13I2NO4/c16-11-5-8(7-13(18)15(20)21)6-12(17)14(11)22-10-3-1-9(19)2-4-10/h1-6,13,19H,7,18H2,(H,20,21) CH$LINK: CAS 1041-01-6 CH$LINK: INCHIKEY ZHSOTLOTTDYIIK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107598.txt b/BAFG/MSBNK-BAFG-CSL2311107598.txt index 81e902aea5c..e9d51e1000d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107598.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107598.txt @@ -15,6 +15,7 @@ CH$SMILES: NC(Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1)C(O)=O CH$IUPAC: InChI=1S/C15H13I2NO4/c16-11-5-8(7-13(18)15(20)21)6-12(17)14(11)22-10-3-1-9(19)2-4-10/h1-6,13,19H,7,18H2,(H,20,21) CH$LINK: CAS 1041-01-6 CH$LINK: INCHIKEY ZHSOTLOTTDYIIK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107599.txt b/BAFG/MSBNK-BAFG-CSL2311107599.txt index 74184eb01e7..97ec679a6d7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107599.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107599.txt @@ -15,6 +15,7 @@ CH$SMILES: NC(Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1)C(O)=O CH$IUPAC: InChI=1S/C15H13I2NO4/c16-11-5-8(7-13(18)15(20)21)6-12(17)14(11)22-10-3-1-9(19)2-4-10/h1-6,13,19H,7,18H2,(H,20,21) CH$LINK: CAS 1041-01-6 CH$LINK: INCHIKEY ZHSOTLOTTDYIIK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107600.txt b/BAFG/MSBNK-BAFG-CSL2311107600.txt index b856bb244ca..16280f679bf 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107600.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107600.txt @@ -15,6 +15,7 @@ CH$SMILES: NC(Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1)C(O)=O CH$IUPAC: InChI=1S/C15H13I2NO4/c16-11-5-8(7-13(18)15(20)21)6-12(17)14(11)22-10-3-1-9(19)2-4-10/h1-6,13,19H,7,18H2,(H,20,21) CH$LINK: CAS 1041-01-6 CH$LINK: INCHIKEY ZHSOTLOTTDYIIK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107601.txt b/BAFG/MSBNK-BAFG-CSL2311107601.txt index f2f30aea236..b0580a8844a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107601.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107601.txt @@ -15,6 +15,7 @@ CH$SMILES: NC(Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1)C(O)=O CH$IUPAC: InChI=1S/C15H13I2NO4/c16-11-5-8(7-13(18)15(20)21)6-12(17)14(11)22-10-3-1-9(19)2-4-10/h1-6,13,19H,7,18H2,(H,20,21) CH$LINK: CAS 1041-01-6 CH$LINK: INCHIKEY ZHSOTLOTTDYIIK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107602.txt b/BAFG/MSBNK-BAFG-CSL2311107602.txt index 70db19c1969..7cd6962ef6c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107602.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107602.txt @@ -15,6 +15,7 @@ CH$SMILES: NC(Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1)C(O)=O CH$IUPAC: InChI=1S/C15H13I2NO4/c16-11-5-8(7-13(18)15(20)21)6-12(17)14(11)22-10-3-1-9(19)2-4-10/h1-6,13,19H,7,18H2,(H,20,21) CH$LINK: CAS 1041-01-6 CH$LINK: INCHIKEY ZHSOTLOTTDYIIK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107603.txt b/BAFG/MSBNK-BAFG-CSL2311107603.txt index 64be0746f8e..efdb23e0b1c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107603.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107603.txt @@ -15,6 +15,7 @@ CH$SMILES: NC(Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1)C(O)=O CH$IUPAC: InChI=1S/C15H13I2NO4/c16-11-5-8(7-13(18)15(20)21)6-12(17)14(11)22-10-3-1-9(19)2-4-10/h1-6,13,19H,7,18H2,(H,20,21) CH$LINK: CAS 1041-01-6 CH$LINK: INCHIKEY ZHSOTLOTTDYIIK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107604.txt b/BAFG/MSBNK-BAFG-CSL2311107604.txt index 5ea1afb1a27..34388eec2c0 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107604.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107604.txt @@ -15,6 +15,7 @@ CH$SMILES: NC(Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1)C(O)=O CH$IUPAC: InChI=1S/C15H13I2NO4/c16-11-5-8(7-13(18)15(20)21)6-12(17)14(11)22-10-3-1-9(19)2-4-10/h1-6,13,19H,7,18H2,(H,20,21) CH$LINK: CAS 1041-01-6 CH$LINK: INCHIKEY ZHSOTLOTTDYIIK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107605.txt b/BAFG/MSBNK-BAFG-CSL2311107605.txt index 17c0ce71b3b..98b0f55818c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107605.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107605.txt @@ -15,6 +15,7 @@ CH$SMILES: NC(Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1)C(O)=O CH$IUPAC: InChI=1S/C15H13I2NO4/c16-11-5-8(7-13(18)15(20)21)6-12(17)14(11)22-10-3-1-9(19)2-4-10/h1-6,13,19H,7,18H2,(H,20,21) CH$LINK: CAS 1041-01-6 CH$LINK: INCHIKEY ZHSOTLOTTDYIIK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107606.txt b/BAFG/MSBNK-BAFG-CSL2311107606.txt index 7fce0aa49fd..7aec361ef70 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107606.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107606.txt @@ -15,6 +15,7 @@ CH$SMILES: NC(Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1)C(O)=O CH$IUPAC: InChI=1S/C15H13I2NO4/c16-11-5-8(7-13(18)15(20)21)6-12(17)14(11)22-10-3-1-9(19)2-4-10/h1-6,13,19H,7,18H2,(H,20,21) CH$LINK: CAS 1041-01-6 CH$LINK: INCHIKEY ZHSOTLOTTDYIIK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107607.txt b/BAFG/MSBNK-BAFG-CSL2311107607.txt index c70e65afca3..36c5bd1c466 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107607.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107607.txt @@ -15,6 +15,7 @@ CH$SMILES: N[S](=O)(=O)c1cc2c(NCN[S]2(=O)=O)cc1Cl CH$IUPAC: InChI=1S/C7H8ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-2,10-11H,3H2,(H2,9,12,13) CH$LINK: CAS 58-93-5 CH$LINK: INCHIKEY JZUFKLXOESDKRF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000308; Organic compounds; Organoheterocyclic compounds; Thiadiazines; Benzothiadiazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107608.txt b/BAFG/MSBNK-BAFG-CSL2311107608.txt index 456355f61a0..6bc2765d8c0 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107608.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107608.txt @@ -15,6 +15,7 @@ CH$SMILES: N[S](=O)(=O)c1cc2c(NCN[S]2(=O)=O)cc1Cl CH$IUPAC: InChI=1S/C7H8ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-2,10-11H,3H2,(H2,9,12,13) CH$LINK: CAS 58-93-5 CH$LINK: INCHIKEY JZUFKLXOESDKRF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000308; Organic compounds; Organoheterocyclic compounds; Thiadiazines; Benzothiadiazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107609.txt b/BAFG/MSBNK-BAFG-CSL2311107609.txt index 7d9d4ad29dd..399965a203c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107609.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107609.txt @@ -15,6 +15,7 @@ CH$SMILES: N[S](=O)(=O)c1cc2c(NCN[S]2(=O)=O)cc1Cl CH$IUPAC: InChI=1S/C7H8ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-2,10-11H,3H2,(H2,9,12,13) CH$LINK: CAS 58-93-5 CH$LINK: INCHIKEY JZUFKLXOESDKRF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000308; Organic compounds; Organoheterocyclic compounds; Thiadiazines; Benzothiadiazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107610.txt b/BAFG/MSBNK-BAFG-CSL2311107610.txt index b2b005d8f1f..d79111e9e8a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107610.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107610.txt @@ -15,6 +15,7 @@ CH$SMILES: NC(=O)N1c2ccccc2C=Cc3ccccc13 CH$IUPAC: InChI=1S/C15H12N2O/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-10H,(H2,16,18) CH$LINK: CAS 298-46-4 CH$LINK: INCHIKEY FFGPTBGBLSHEPO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000320; Organic compounds; Organoheterocyclic compounds; Benzazepines; Dibenzazepines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107611.txt b/BAFG/MSBNK-BAFG-CSL2311107611.txt index 0092b82e13c..df3ce623422 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107611.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107611.txt @@ -15,6 +15,7 @@ CH$SMILES: NC(=O)N1c2ccccc2C=Cc3ccccc13 CH$IUPAC: InChI=1S/C15H12N2O/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-10H,(H2,16,18) CH$LINK: CAS 298-46-4 CH$LINK: INCHIKEY FFGPTBGBLSHEPO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000320; Organic compounds; Organoheterocyclic compounds; Benzazepines; Dibenzazepines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107612.txt b/BAFG/MSBNK-BAFG-CSL2311107612.txt index ce40b5a4861..6a866c6b4be 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107612.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107612.txt @@ -15,6 +15,7 @@ CH$SMILES: NC(=O)N1c2ccccc2C=Cc3ccccc13 CH$IUPAC: InChI=1S/C15H12N2O/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-10H,(H2,16,18) CH$LINK: CAS 298-46-4 CH$LINK: INCHIKEY FFGPTBGBLSHEPO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000320; Organic compounds; Organoheterocyclic compounds; Benzazepines; Dibenzazepines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107613.txt b/BAFG/MSBNK-BAFG-CSL2311107613.txt index 7eb2b752d82..0c7e4f795f0 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107613.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107613.txt @@ -15,6 +15,7 @@ CH$SMILES: NC(=O)N1c2ccccc2C=Cc3ccccc13 CH$IUPAC: InChI=1S/C15H12N2O/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-10H,(H2,16,18) CH$LINK: CAS 298-46-4 CH$LINK: INCHIKEY FFGPTBGBLSHEPO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000320; Organic compounds; Organoheterocyclic compounds; Benzazepines; Dibenzazepines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107614.txt b/BAFG/MSBNK-BAFG-CSL2311107614.txt index fb91772d5ce..98a796ef2f0 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107614.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107614.txt @@ -15,6 +15,7 @@ CH$SMILES: NC(=O)N1c2ccccc2C=Cc3ccccc13 CH$IUPAC: InChI=1S/C15H12N2O/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-10H,(H2,16,18) CH$LINK: CAS 298-46-4 CH$LINK: INCHIKEY FFGPTBGBLSHEPO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000320; Organic compounds; Organoheterocyclic compounds; Benzazepines; Dibenzazepines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107615.txt b/BAFG/MSBNK-BAFG-CSL2311107615.txt index 55f04b742af..f522489fe88 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107615.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107615.txt @@ -15,6 +15,7 @@ CH$SMILES: NC(=O)N1c2ccccc2C=Cc3ccccc13 CH$IUPAC: InChI=1S/C15H12N2O/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-10H,(H2,16,18) CH$LINK: CAS 298-46-4 CH$LINK: INCHIKEY FFGPTBGBLSHEPO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000320; Organic compounds; Organoheterocyclic compounds; Benzazepines; Dibenzazepines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107616.txt b/BAFG/MSBNK-BAFG-CSL2311107616.txt index 453ec0b1946..5b1ab2e218c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107616.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107616.txt @@ -15,6 +15,7 @@ CH$SMILES: NC(=O)N1c2ccccc2C=Cc3ccccc13 CH$IUPAC: InChI=1S/C15H12N2O/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-10H,(H2,16,18) CH$LINK: CAS 298-46-4 CH$LINK: INCHIKEY FFGPTBGBLSHEPO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000320; Organic compounds; Organoheterocyclic compounds; Benzazepines; Dibenzazepines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107617.txt b/BAFG/MSBNK-BAFG-CSL2311107617.txt index 7ccb819a6e2..6cc0fe76e8d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107617.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107617.txt @@ -15,6 +15,7 @@ CH$SMILES: NC(=O)N1c2ccccc2C=Cc3ccccc13 CH$IUPAC: InChI=1S/C15H12N2O/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-10H,(H2,16,18) CH$LINK: CAS 298-46-4 CH$LINK: INCHIKEY FFGPTBGBLSHEPO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000320; Organic compounds; Organoheterocyclic compounds; Benzazepines; Dibenzazepines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107618.txt b/BAFG/MSBNK-BAFG-CSL2311107618.txt index 47c450a0a0f..8b1788e37c2 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107618.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107618.txt @@ -15,6 +15,7 @@ CH$SMILES: NC(=O)N1c2ccccc2C=Cc3ccccc13 CH$IUPAC: InChI=1S/C15H12N2O/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-10H,(H2,16,18) CH$LINK: CAS 298-46-4 CH$LINK: INCHIKEY FFGPTBGBLSHEPO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000320; Organic compounds; Organoheterocyclic compounds; Benzazepines; Dibenzazepines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107619.txt b/BAFG/MSBNK-BAFG-CSL2311107619.txt index 59104adedcb..9eb3a034a19 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107619.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107619.txt @@ -15,6 +15,7 @@ CH$SMILES: NC(=O)N1c2ccccc2C=Cc3ccccc13 CH$IUPAC: InChI=1S/C15H12N2O/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-10H,(H2,16,18) CH$LINK: CAS 298-46-4 CH$LINK: INCHIKEY FFGPTBGBLSHEPO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000320; Organic compounds; Organoheterocyclic compounds; Benzazepines; Dibenzazepines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107620.txt b/BAFG/MSBNK-BAFG-CSL2311107620.txt index 153e086d338..3a0e9230420 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107620.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107620.txt @@ -15,6 +15,7 @@ CH$SMILES: NC(=O)N1c2ccccc2C=Cc3ccccc13 CH$IUPAC: InChI=1S/C15H12N2O/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-10H,(H2,16,18) CH$LINK: CAS 298-46-4 CH$LINK: INCHIKEY FFGPTBGBLSHEPO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000320; Organic compounds; Organoheterocyclic compounds; Benzazepines; Dibenzazepines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107621.txt b/BAFG/MSBNK-BAFG-CSL2311107621.txt index 1485249e46a..de7c0ccb0c3 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107621.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107621.txt @@ -15,6 +15,7 @@ CH$SMILES: NC(=O)N1c2ccccc2C=Cc3ccccc13 CH$IUPAC: InChI=1S/C15H12N2O/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-10H,(H2,16,18) CH$LINK: CAS 298-46-4 CH$LINK: INCHIKEY FFGPTBGBLSHEPO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000320; Organic compounds; Organoheterocyclic compounds; Benzazepines; Dibenzazepines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107622.txt b/BAFG/MSBNK-BAFG-CSL2311107622.txt index 363ce87fe4a..4cba57a56a5 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107622.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107622.txt @@ -15,6 +15,7 @@ CH$SMILES: NC(=O)N1c2ccccc2C=Cc3ccccc13 CH$IUPAC: InChI=1S/C15H12N2O/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-10H,(H2,16,18) CH$LINK: CAS 298-46-4 CH$LINK: INCHIKEY FFGPTBGBLSHEPO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000320; Organic compounds; Organoheterocyclic compounds; Benzazepines; Dibenzazepines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107623.txt b/BAFG/MSBNK-BAFG-CSL2311107623.txt index 9e3ac26d732..2a34d8d656c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107623.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107623.txt @@ -15,6 +15,7 @@ CH$SMILES: NC(=O)N1c2ccccc2C=Cc3ccccc13 CH$IUPAC: InChI=1S/C15H12N2O/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-10H,(H2,16,18) CH$LINK: CAS 298-46-4 CH$LINK: INCHIKEY FFGPTBGBLSHEPO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000320; Organic compounds; Organoheterocyclic compounds; Benzazepines; Dibenzazepines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107624.txt b/BAFG/MSBNK-BAFG-CSL2311107624.txt index fb503e676eb..6b23f2c9a2d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107624.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107624.txt @@ -15,6 +15,7 @@ CH$SMILES: NC(=O)N1c2ccccc2C=Cc3ccccc13 CH$IUPAC: InChI=1S/C15H12N2O/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-10H,(H2,16,18) CH$LINK: CAS 298-46-4 CH$LINK: INCHIKEY FFGPTBGBLSHEPO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000320; Organic compounds; Organoheterocyclic compounds; Benzazepines; Dibenzazepines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107625.txt b/BAFG/MSBNK-BAFG-CSL2311107625.txt index 4c8a0dcdab6..56f721a19e8 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107625.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107625.txt @@ -15,6 +15,7 @@ CH$SMILES: NC(=O)N1c2ccccc2C=Cc3ccccc13 CH$IUPAC: InChI=1S/C15H12N2O/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-10H,(H2,16,18) CH$LINK: CAS 298-46-4 CH$LINK: INCHIKEY FFGPTBGBLSHEPO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000320; Organic compounds; Organoheterocyclic compounds; Benzazepines; Dibenzazepines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107626.txt b/BAFG/MSBNK-BAFG-CSL2311107626.txt index a2ea6404731..4dce9bc5d57 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107626.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107626.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1ccccc1N=C(N)N=C(N)N CH$IUPAC: InChI=1S/C9H13N5/c1-6-4-2-3-5-7(6)13-9(12)14-8(10)11/h2-5H,1H3,(H6,10,11,12,13,14) CH$LINK: CAS 93-69-6 CH$LINK: INCHIKEY SQZCAOHYQSOZCE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001091; Organic compounds; Benzenoids; Benzene and substituted derivatives; Toluenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107627.txt b/BAFG/MSBNK-BAFG-CSL2311107627.txt index fde3aefa208..20eee479b91 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107627.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107627.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1ccccc1N=C(N)N=C(N)N CH$IUPAC: InChI=1S/C9H13N5/c1-6-4-2-3-5-7(6)13-9(12)14-8(10)11/h2-5H,1H3,(H6,10,11,12,13,14) CH$LINK: CAS 93-69-6 CH$LINK: INCHIKEY SQZCAOHYQSOZCE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001091; Organic compounds; Benzenoids; Benzene and substituted derivatives; Toluenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107628.txt b/BAFG/MSBNK-BAFG-CSL2311107628.txt index 42ef2edf6cd..b9eb6b3afcb 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107628.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107628.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1ccccc1N=C(N)N=C(N)N CH$IUPAC: InChI=1S/C9H13N5/c1-6-4-2-3-5-7(6)13-9(12)14-8(10)11/h2-5H,1H3,(H6,10,11,12,13,14) CH$LINK: CAS 93-69-6 CH$LINK: INCHIKEY SQZCAOHYQSOZCE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001091; Organic compounds; Benzenoids; Benzene and substituted derivatives; Toluenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107629.txt b/BAFG/MSBNK-BAFG-CSL2311107629.txt index 19ad8b99eee..0fa54bca44e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107629.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107629.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1ccccc1N=C(N)N=C(N)N CH$IUPAC: InChI=1S/C9H13N5/c1-6-4-2-3-5-7(6)13-9(12)14-8(10)11/h2-5H,1H3,(H6,10,11,12,13,14) CH$LINK: CAS 93-69-6 CH$LINK: INCHIKEY SQZCAOHYQSOZCE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001091; Organic compounds; Benzenoids; Benzene and substituted derivatives; Toluenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107630.txt b/BAFG/MSBNK-BAFG-CSL2311107630.txt index 6cfaa0041a0..7d25ccb31cc 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107630.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107630.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1ccccc1N=C(N)N=C(N)N CH$IUPAC: InChI=1S/C9H13N5/c1-6-4-2-3-5-7(6)13-9(12)14-8(10)11/h2-5H,1H3,(H6,10,11,12,13,14) CH$LINK: CAS 93-69-6 CH$LINK: INCHIKEY SQZCAOHYQSOZCE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001091; Organic compounds; Benzenoids; Benzene and substituted derivatives; Toluenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107631.txt b/BAFG/MSBNK-BAFG-CSL2311107631.txt index b09670aa491..25ec9799de3 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107631.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107631.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1ccccc1N=C(N)N=C(N)N CH$IUPAC: InChI=1S/C9H13N5/c1-6-4-2-3-5-7(6)13-9(12)14-8(10)11/h2-5H,1H3,(H6,10,11,12,13,14) CH$LINK: CAS 93-69-6 CH$LINK: INCHIKEY SQZCAOHYQSOZCE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001091; Organic compounds; Benzenoids; Benzene and substituted derivatives; Toluenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107632.txt b/BAFG/MSBNK-BAFG-CSL2311107632.txt index c7ac7e2af54..7c82289f344 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107632.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107632.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1ccccc1N=C(N)N=C(N)N CH$IUPAC: InChI=1S/C9H13N5/c1-6-4-2-3-5-7(6)13-9(12)14-8(10)11/h2-5H,1H3,(H6,10,11,12,13,14) CH$LINK: CAS 93-69-6 CH$LINK: INCHIKEY SQZCAOHYQSOZCE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001091; Organic compounds; Benzenoids; Benzene and substituted derivatives; Toluenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107633.txt b/BAFG/MSBNK-BAFG-CSL2311107633.txt index 786213a9772..153fbaac27a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107633.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107633.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1ccccc1N=C(N)N=C(N)N CH$IUPAC: InChI=1S/C9H13N5/c1-6-4-2-3-5-7(6)13-9(12)14-8(10)11/h2-5H,1H3,(H6,10,11,12,13,14) CH$LINK: CAS 93-69-6 CH$LINK: INCHIKEY SQZCAOHYQSOZCE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001091; Organic compounds; Benzenoids; Benzene and substituted derivatives; Toluenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107634.txt b/BAFG/MSBNK-BAFG-CSL2311107634.txt index 6bb63f5f9d1..80b58f87c49 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107634.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107634.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1ccccc1N=C(N)N=C(N)N CH$IUPAC: InChI=1S/C9H13N5/c1-6-4-2-3-5-7(6)13-9(12)14-8(10)11/h2-5H,1H3,(H6,10,11,12,13,14) CH$LINK: CAS 93-69-6 CH$LINK: INCHIKEY SQZCAOHYQSOZCE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001091; Organic compounds; Benzenoids; Benzene and substituted derivatives; Toluenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107635.txt b/BAFG/MSBNK-BAFG-CSL2311107635.txt index cbb6abc7b7b..5903a840937 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107635.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107635.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1ccccc1N=C(N)N=C(N)N CH$IUPAC: InChI=1S/C9H13N5/c1-6-4-2-3-5-7(6)13-9(12)14-8(10)11/h2-5H,1H3,(H6,10,11,12,13,14) CH$LINK: CAS 93-69-6 CH$LINK: INCHIKEY SQZCAOHYQSOZCE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001091; Organic compounds; Benzenoids; Benzene and substituted derivatives; Toluenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107636.txt b/BAFG/MSBNK-BAFG-CSL2311107636.txt index 2a88fb9a5dc..075de040629 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107636.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107636.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1ccccc1N=C(N)N=C(N)N CH$IUPAC: InChI=1S/C9H13N5/c1-6-4-2-3-5-7(6)13-9(12)14-8(10)11/h2-5H,1H3,(H6,10,11,12,13,14) CH$LINK: CAS 93-69-6 CH$LINK: INCHIKEY SQZCAOHYQSOZCE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001091; Organic compounds; Benzenoids; Benzene and substituted derivatives; Toluenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107637.txt b/BAFG/MSBNK-BAFG-CSL2311107637.txt index a58e0cfa532..51f56cbaa4d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107637.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107637.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1ccccc1N=C(N)N=C(N)N CH$IUPAC: InChI=1S/C9H13N5/c1-6-4-2-3-5-7(6)13-9(12)14-8(10)11/h2-5H,1H3,(H6,10,11,12,13,14) CH$LINK: CAS 93-69-6 CH$LINK: INCHIKEY SQZCAOHYQSOZCE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001091; Organic compounds; Benzenoids; Benzene and substituted derivatives; Toluenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107638.txt b/BAFG/MSBNK-BAFG-CSL2311107638.txt index 7be5792a76b..c0de524be7f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107638.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107638.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1ccccc1N=C(N)N=C(N)N CH$IUPAC: InChI=1S/C9H13N5/c1-6-4-2-3-5-7(6)13-9(12)14-8(10)11/h2-5H,1H3,(H6,10,11,12,13,14) CH$LINK: CAS 93-69-6 CH$LINK: INCHIKEY SQZCAOHYQSOZCE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001091; Organic compounds; Benzenoids; Benzene and substituted derivatives; Toluenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107639.txt b/BAFG/MSBNK-BAFG-CSL2311107639.txt index 2d79742b95f..6fce306416c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107639.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107639.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1ccccc1N=C(N)N=C(N)N CH$IUPAC: InChI=1S/C9H13N5/c1-6-4-2-3-5-7(6)13-9(12)14-8(10)11/h2-5H,1H3,(H6,10,11,12,13,14) CH$LINK: CAS 93-69-6 CH$LINK: INCHIKEY SQZCAOHYQSOZCE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001091; Organic compounds; Benzenoids; Benzene and substituted derivatives; Toluenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107640.txt b/BAFG/MSBNK-BAFG-CSL2311107640.txt index c382fef45b8..562a290306a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107640.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107640.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1ccccc1N=C(N)N=C(N)N CH$IUPAC: InChI=1S/C9H13N5/c1-6-4-2-3-5-7(6)13-9(12)14-8(10)11/h2-5H,1H3,(H6,10,11,12,13,14) CH$LINK: CAS 93-69-6 CH$LINK: INCHIKEY SQZCAOHYQSOZCE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001091; Organic compounds; Benzenoids; Benzene and substituted derivatives; Toluenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107641.txt b/BAFG/MSBNK-BAFG-CSL2311107641.txt index 7616d5fb472..0065c19c856 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107641.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107641.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1ccccc1N=C(N)N=C(N)N CH$IUPAC: InChI=1S/C9H13N5/c1-6-4-2-3-5-7(6)13-9(12)14-8(10)11/h2-5H,1H3,(H6,10,11,12,13,14) CH$LINK: CAS 93-69-6 CH$LINK: INCHIKEY SQZCAOHYQSOZCE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001091; Organic compounds; Benzenoids; Benzene and substituted derivatives; Toluenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107642.txt b/BAFG/MSBNK-BAFG-CSL2311107642.txt index 894c4542898..eaaba77d0a7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107642.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107642.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)Nc1[nH]c2cc(ccc2n1)C(=O)c3ccccc3 CH$IUPAC: InChI=1S/C16H13N3O3/c1-22-16(21)19-15-17-12-8-7-11(9-13(12)18-15)14(20)10-5-3-2-4-6-10/h2-9H,1H3,(H2,17,18,19,21) CH$LINK: CAS 31431-39-7 CH$LINK: INCHIKEY OPXLLQIJSORQAM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107643.txt b/BAFG/MSBNK-BAFG-CSL2311107643.txt index 90dd357d211..ea15510d20f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107643.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107643.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)Nc1[nH]c2cc(ccc2n1)C(=O)c3ccccc3 CH$IUPAC: InChI=1S/C16H13N3O3/c1-22-16(21)19-15-17-12-8-7-11(9-13(12)18-15)14(20)10-5-3-2-4-6-10/h2-9H,1H3,(H2,17,18,19,21) CH$LINK: CAS 31431-39-7 CH$LINK: INCHIKEY OPXLLQIJSORQAM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107644.txt b/BAFG/MSBNK-BAFG-CSL2311107644.txt index bebdaaf5d95..4b3e545093c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107644.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107644.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)Nc1[nH]c2cc(ccc2n1)C(=O)c3ccccc3 CH$IUPAC: InChI=1S/C16H13N3O3/c1-22-16(21)19-15-17-12-8-7-11(9-13(12)18-15)14(20)10-5-3-2-4-6-10/h2-9H,1H3,(H2,17,18,19,21) CH$LINK: CAS 31431-39-7 CH$LINK: INCHIKEY OPXLLQIJSORQAM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107645.txt b/BAFG/MSBNK-BAFG-CSL2311107645.txt index 26f1eb42d0a..0d4c2122ef5 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107645.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107645.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)Nc1[nH]c2cc(ccc2n1)C(=O)c3ccccc3 CH$IUPAC: InChI=1S/C16H13N3O3/c1-22-16(21)19-15-17-12-8-7-11(9-13(12)18-15)14(20)10-5-3-2-4-6-10/h2-9H,1H3,(H2,17,18,19,21) CH$LINK: CAS 31431-39-7 CH$LINK: INCHIKEY OPXLLQIJSORQAM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107646.txt b/BAFG/MSBNK-BAFG-CSL2311107646.txt index b65eba41ec0..6a3ce5d1f0a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107646.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107646.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)Nc1[nH]c2cc(ccc2n1)C(=O)c3ccccc3 CH$IUPAC: InChI=1S/C16H13N3O3/c1-22-16(21)19-15-17-12-8-7-11(9-13(12)18-15)14(20)10-5-3-2-4-6-10/h2-9H,1H3,(H2,17,18,19,21) CH$LINK: CAS 31431-39-7 CH$LINK: INCHIKEY OPXLLQIJSORQAM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107647.txt b/BAFG/MSBNK-BAFG-CSL2311107647.txt index 208cda1467d..569013cfa29 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107647.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107647.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)Nc1[nH]c2cc(ccc2n1)C(=O)c3ccccc3 CH$IUPAC: InChI=1S/C16H13N3O3/c1-22-16(21)19-15-17-12-8-7-11(9-13(12)18-15)14(20)10-5-3-2-4-6-10/h2-9H,1H3,(H2,17,18,19,21) CH$LINK: CAS 31431-39-7 CH$LINK: INCHIKEY OPXLLQIJSORQAM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107648.txt b/BAFG/MSBNK-BAFG-CSL2311107648.txt index bbcc6cc9145..47806ee4be2 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107648.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107648.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)Nc1[nH]c2cc(ccc2n1)C(=O)c3ccccc3 CH$IUPAC: InChI=1S/C16H13N3O3/c1-22-16(21)19-15-17-12-8-7-11(9-13(12)18-15)14(20)10-5-3-2-4-6-10/h2-9H,1H3,(H2,17,18,19,21) CH$LINK: CAS 31431-39-7 CH$LINK: INCHIKEY OPXLLQIJSORQAM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107649.txt b/BAFG/MSBNK-BAFG-CSL2311107649.txt index a654f0c374c..26a02f02a25 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107649.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107649.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)Nc1[nH]c2cc(ccc2n1)C(=O)c3ccccc3 CH$IUPAC: InChI=1S/C16H13N3O3/c1-22-16(21)19-15-17-12-8-7-11(9-13(12)18-15)14(20)10-5-3-2-4-6-10/h2-9H,1H3,(H2,17,18,19,21) CH$LINK: CAS 31431-39-7 CH$LINK: INCHIKEY OPXLLQIJSORQAM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107650.txt b/BAFG/MSBNK-BAFG-CSL2311107650.txt index 99523d97c06..9141523978e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107650.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107650.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)Nc1[nH]c2cc(ccc2n1)C(=O)c3ccccc3 CH$IUPAC: InChI=1S/C16H13N3O3/c1-22-16(21)19-15-17-12-8-7-11(9-13(12)18-15)14(20)10-5-3-2-4-6-10/h2-9H,1H3,(H2,17,18,19,21) CH$LINK: CAS 31431-39-7 CH$LINK: INCHIKEY OPXLLQIJSORQAM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107651.txt b/BAFG/MSBNK-BAFG-CSL2311107651.txt index 3610005394b..2fa40bdfbd8 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107651.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107651.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)Nc1[nH]c2cc(ccc2n1)C(=O)c3ccccc3 CH$IUPAC: InChI=1S/C16H13N3O3/c1-22-16(21)19-15-17-12-8-7-11(9-13(12)18-15)14(20)10-5-3-2-4-6-10/h2-9H,1H3,(H2,17,18,19,21) CH$LINK: CAS 31431-39-7 CH$LINK: INCHIKEY OPXLLQIJSORQAM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107652.txt b/BAFG/MSBNK-BAFG-CSL2311107652.txt index b0e0f3f938f..9635f855586 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107652.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107652.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)Nc1[nH]c2cc(ccc2n1)C(=O)c3ccccc3 CH$IUPAC: InChI=1S/C16H13N3O3/c1-22-16(21)19-15-17-12-8-7-11(9-13(12)18-15)14(20)10-5-3-2-4-6-10/h2-9H,1H3,(H2,17,18,19,21) CH$LINK: CAS 31431-39-7 CH$LINK: INCHIKEY OPXLLQIJSORQAM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107653.txt b/BAFG/MSBNK-BAFG-CSL2311107653.txt index bac04efe38d..9bf30df855a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107653.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107653.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)Nc1[nH]c2cc(ccc2n1)C(=O)c3ccccc3 CH$IUPAC: InChI=1S/C16H13N3O3/c1-22-16(21)19-15-17-12-8-7-11(9-13(12)18-15)14(20)10-5-3-2-4-6-10/h2-9H,1H3,(H2,17,18,19,21) CH$LINK: CAS 31431-39-7 CH$LINK: INCHIKEY OPXLLQIJSORQAM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107654.txt b/BAFG/MSBNK-BAFG-CSL2311107654.txt index a3528737d69..6beee91a160 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107654.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107654.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)Nc1[nH]c2cc(ccc2n1)C(=O)c3ccccc3 CH$IUPAC: InChI=1S/C16H13N3O3/c1-22-16(21)19-15-17-12-8-7-11(9-13(12)18-15)14(20)10-5-3-2-4-6-10/h2-9H,1H3,(H2,17,18,19,21) CH$LINK: CAS 31431-39-7 CH$LINK: INCHIKEY OPXLLQIJSORQAM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107655.txt b/BAFG/MSBNK-BAFG-CSL2311107655.txt index bbbfd80c1b7..c214a783c7c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107655.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107655.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)Nc1[nH]c2cc(ccc2n1)C(=O)c3ccccc3 CH$IUPAC: InChI=1S/C16H13N3O3/c1-22-16(21)19-15-17-12-8-7-11(9-13(12)18-15)14(20)10-5-3-2-4-6-10/h2-9H,1H3,(H2,17,18,19,21) CH$LINK: CAS 31431-39-7 CH$LINK: INCHIKEY OPXLLQIJSORQAM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107656.txt b/BAFG/MSBNK-BAFG-CSL2311107656.txt index b0b54839d05..181eee1f0f8 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107656.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107656.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)Nc1[nH]c2cc(ccc2n1)C(=O)c3ccccc3 CH$IUPAC: InChI=1S/C16H13N3O3/c1-22-16(21)19-15-17-12-8-7-11(9-13(12)18-15)14(20)10-5-3-2-4-6-10/h2-9H,1H3,(H2,17,18,19,21) CH$LINK: CAS 31431-39-7 CH$LINK: INCHIKEY OPXLLQIJSORQAM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107657.txt b/BAFG/MSBNK-BAFG-CSL2311107657.txt index 05ec44eddba..344eea52aef 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107657.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107657.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)Nc1[nH]c2cc(ccc2n1)C(=O)c3ccccc3 CH$IUPAC: InChI=1S/C16H13N3O3/c1-22-16(21)19-15-17-12-8-7-11(9-13(12)18-15)14(20)10-5-3-2-4-6-10/h2-9H,1H3,(H2,17,18,19,21) CH$LINK: CAS 31431-39-7 CH$LINK: INCHIKEY OPXLLQIJSORQAM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107658.txt b/BAFG/MSBNK-BAFG-CSL2311107658.txt index f23fe2c5a64..48cb080b1c5 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107658.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107658.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)Nc1cccc(O)c1 CH$IUPAC: InChI=1S/C8H9NO2/c1-6(10)9-7-3-2-4-8(11)5-7/h2-5,11H,1H3,(H,9,10) CH$LINK: CAS 621-42-1 CH$LINK: INCHIKEY QLNWXBAGRTUKKI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107659.txt b/BAFG/MSBNK-BAFG-CSL2311107659.txt index c5298ebf70a..45564d9c5dc 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107659.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107659.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)Nc1cccc(O)c1 CH$IUPAC: InChI=1S/C8H9NO2/c1-6(10)9-7-3-2-4-8(11)5-7/h2-5,11H,1H3,(H,9,10) CH$LINK: CAS 621-42-1 CH$LINK: INCHIKEY QLNWXBAGRTUKKI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107660.txt b/BAFG/MSBNK-BAFG-CSL2311107660.txt index 0129eea29af..22c52162fff 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107660.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107660.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)Nc1cccc(O)c1 CH$IUPAC: InChI=1S/C8H9NO2/c1-6(10)9-7-3-2-4-8(11)5-7/h2-5,11H,1H3,(H,9,10) CH$LINK: CAS 621-42-1 CH$LINK: INCHIKEY QLNWXBAGRTUKKI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107661.txt b/BAFG/MSBNK-BAFG-CSL2311107661.txt index b56574bf205..85c81ffa37d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107661.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107661.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)Nc1cccc(O)c1 CH$IUPAC: InChI=1S/C8H9NO2/c1-6(10)9-7-3-2-4-8(11)5-7/h2-5,11H,1H3,(H,9,10) CH$LINK: CAS 621-42-1 CH$LINK: INCHIKEY QLNWXBAGRTUKKI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107662.txt b/BAFG/MSBNK-BAFG-CSL2311107662.txt index 6cc432a616d..c8ff4a201a3 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107662.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107662.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)Nc1cccc(O)c1 CH$IUPAC: InChI=1S/C8H9NO2/c1-6(10)9-7-3-2-4-8(11)5-7/h2-5,11H,1H3,(H,9,10) CH$LINK: CAS 621-42-1 CH$LINK: INCHIKEY QLNWXBAGRTUKKI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107663.txt b/BAFG/MSBNK-BAFG-CSL2311107663.txt index 557a9008278..4090559a26a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107663.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107663.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)Nc1cccc(O)c1 CH$IUPAC: InChI=1S/C8H9NO2/c1-6(10)9-7-3-2-4-8(11)5-7/h2-5,11H,1H3,(H,9,10) CH$LINK: CAS 621-42-1 CH$LINK: INCHIKEY QLNWXBAGRTUKKI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107664.txt b/BAFG/MSBNK-BAFG-CSL2311107664.txt index a6b158d7db7..81083218e73 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107664.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107664.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)Nc1cccc(O)c1 CH$IUPAC: InChI=1S/C8H9NO2/c1-6(10)9-7-3-2-4-8(11)5-7/h2-5,11H,1H3,(H,9,10) CH$LINK: CAS 621-42-1 CH$LINK: INCHIKEY QLNWXBAGRTUKKI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107665.txt b/BAFG/MSBNK-BAFG-CSL2311107665.txt index 41bab22d698..f13b3732d59 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107665.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107665.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)Nc1cccc(O)c1 CH$IUPAC: InChI=1S/C8H9NO2/c1-6(10)9-7-3-2-4-8(11)5-7/h2-5,11H,1H3,(H,9,10) CH$LINK: CAS 621-42-1 CH$LINK: INCHIKEY QLNWXBAGRTUKKI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107666.txt b/BAFG/MSBNK-BAFG-CSL2311107666.txt index d0f35f5c848..f02344bb383 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107666.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107666.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)Nc1cccc(O)c1 CH$IUPAC: InChI=1S/C8H9NO2/c1-6(10)9-7-3-2-4-8(11)5-7/h2-5,11H,1H3,(H,9,10) CH$LINK: CAS 621-42-1 CH$LINK: INCHIKEY QLNWXBAGRTUKKI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107667.txt b/BAFG/MSBNK-BAFG-CSL2311107667.txt index 7c3c7f96d3b..06e9544d226 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107667.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107667.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)Nc1cccc(O)c1 CH$IUPAC: InChI=1S/C8H9NO2/c1-6(10)9-7-3-2-4-8(11)5-7/h2-5,11H,1H3,(H,9,10) CH$LINK: CAS 621-42-1 CH$LINK: INCHIKEY QLNWXBAGRTUKKI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107668.txt b/BAFG/MSBNK-BAFG-CSL2311107668.txt index af2ced82f94..6fb8ed9ad47 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107668.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107668.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)Nc1cccc(O)c1 CH$IUPAC: InChI=1S/C8H9NO2/c1-6(10)9-7-3-2-4-8(11)5-7/h2-5,11H,1H3,(H,9,10) CH$LINK: CAS 621-42-1 CH$LINK: INCHIKEY QLNWXBAGRTUKKI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107669.txt b/BAFG/MSBNK-BAFG-CSL2311107669.txt index e6f8128ca0d..022e8ff0b4d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107669.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107669.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)Nc1cccc(O)c1 CH$IUPAC: InChI=1S/C8H9NO2/c1-6(10)9-7-3-2-4-8(11)5-7/h2-5,11H,1H3,(H,9,10) CH$LINK: CAS 621-42-1 CH$LINK: INCHIKEY QLNWXBAGRTUKKI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107670.txt b/BAFG/MSBNK-BAFG-CSL2311107670.txt index 2d5dbb637b9..2e1047e8f48 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107670.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107670.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)Nc1cccc(O)c1 CH$IUPAC: InChI=1S/C8H9NO2/c1-6(10)9-7-3-2-4-8(11)5-7/h2-5,11H,1H3,(H,9,10) CH$LINK: CAS 621-42-1 CH$LINK: INCHIKEY QLNWXBAGRTUKKI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107671.txt b/BAFG/MSBNK-BAFG-CSL2311107671.txt index 1e0f68bfb56..2f21127c94c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107671.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107671.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)Nc1cccc(O)c1 CH$IUPAC: InChI=1S/C8H9NO2/c1-6(10)9-7-3-2-4-8(11)5-7/h2-5,11H,1H3,(H,9,10) CH$LINK: CAS 621-42-1 CH$LINK: INCHIKEY QLNWXBAGRTUKKI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107672.txt b/BAFG/MSBNK-BAFG-CSL2311107672.txt index 27ebcea1fd3..10198f1aa90 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107672.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107672.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)Nc1cccc(O)c1 CH$IUPAC: InChI=1S/C8H9NO2/c1-6(10)9-7-3-2-4-8(11)5-7/h2-5,11H,1H3,(H,9,10) CH$LINK: CAS 621-42-1 CH$LINK: INCHIKEY QLNWXBAGRTUKKI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107673.txt b/BAFG/MSBNK-BAFG-CSL2311107673.txt index cd48af5bc51..3135cfe470d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107673.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107673.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCc1nc(c(n1Cc2ccc(cc2)c3ccccc3c4n[nH]nn4)C(O)=O)C(C)(C)O CH$IUPAC: InChI=1S/C24H26N6O3/c1-4-7-19-25-21(24(2,3)33)20(23(31)32)30(19)14-15-10-12-16(13-11-15)17-8-5-6-9-18(17)22-26-28-29-27-22/h5-6,8-13,33H,4,7,14H2,1-3H3,(H,31,32)(H,26,27,28,29) CH$LINK: CAS 144689-24-7 CH$LINK: INCHIKEY VTRAEEWXHOVJFV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107674.txt b/BAFG/MSBNK-BAFG-CSL2311107674.txt index 346bcf97761..30a47c0844d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107674.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107674.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCc1nc(c(n1Cc2ccc(cc2)c3ccccc3c4n[nH]nn4)C(O)=O)C(C)(C)O CH$IUPAC: InChI=1S/C24H26N6O3/c1-4-7-19-25-21(24(2,3)33)20(23(31)32)30(19)14-15-10-12-16(13-11-15)17-8-5-6-9-18(17)22-26-28-29-27-22/h5-6,8-13,33H,4,7,14H2,1-3H3,(H,31,32)(H,26,27,28,29) CH$LINK: CAS 144689-24-7 CH$LINK: INCHIKEY VTRAEEWXHOVJFV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107675.txt b/BAFG/MSBNK-BAFG-CSL2311107675.txt index d692719b394..5467cc8b994 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107675.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107675.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCc1nc(c(n1Cc2ccc(cc2)c3ccccc3c4n[nH]nn4)C(O)=O)C(C)(C)O CH$IUPAC: InChI=1S/C24H26N6O3/c1-4-7-19-25-21(24(2,3)33)20(23(31)32)30(19)14-15-10-12-16(13-11-15)17-8-5-6-9-18(17)22-26-28-29-27-22/h5-6,8-13,33H,4,7,14H2,1-3H3,(H,31,32)(H,26,27,28,29) CH$LINK: CAS 144689-24-7 CH$LINK: INCHIKEY VTRAEEWXHOVJFV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107676.txt b/BAFG/MSBNK-BAFG-CSL2311107676.txt index cdf5990823e..cea01f584b7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107676.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107676.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCc1nc(c(n1Cc2ccc(cc2)c3ccccc3c4n[nH]nn4)C(O)=O)C(C)(C)O CH$IUPAC: InChI=1S/C24H26N6O3/c1-4-7-19-25-21(24(2,3)33)20(23(31)32)30(19)14-15-10-12-16(13-11-15)17-8-5-6-9-18(17)22-26-28-29-27-22/h5-6,8-13,33H,4,7,14H2,1-3H3,(H,31,32)(H,26,27,28,29) CH$LINK: CAS 144689-24-7 CH$LINK: INCHIKEY VTRAEEWXHOVJFV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107677.txt b/BAFG/MSBNK-BAFG-CSL2311107677.txt index 96664351670..8567c8d7c42 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107677.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107677.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCc1nc(c(n1Cc2ccc(cc2)c3ccccc3c4n[nH]nn4)C(O)=O)C(C)(C)O CH$IUPAC: InChI=1S/C24H26N6O3/c1-4-7-19-25-21(24(2,3)33)20(23(31)32)30(19)14-15-10-12-16(13-11-15)17-8-5-6-9-18(17)22-26-28-29-27-22/h5-6,8-13,33H,4,7,14H2,1-3H3,(H,31,32)(H,26,27,28,29) CH$LINK: CAS 144689-24-7 CH$LINK: INCHIKEY VTRAEEWXHOVJFV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107678.txt b/BAFG/MSBNK-BAFG-CSL2311107678.txt index c6192254496..ebbf95cbbb7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107678.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107678.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCc1nc(c(n1Cc2ccc(cc2)c3ccccc3c4n[nH]nn4)C(O)=O)C(C)(C)O CH$IUPAC: InChI=1S/C24H26N6O3/c1-4-7-19-25-21(24(2,3)33)20(23(31)32)30(19)14-15-10-12-16(13-11-15)17-8-5-6-9-18(17)22-26-28-29-27-22/h5-6,8-13,33H,4,7,14H2,1-3H3,(H,31,32)(H,26,27,28,29) CH$LINK: CAS 144689-24-7 CH$LINK: INCHIKEY VTRAEEWXHOVJFV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107679.txt b/BAFG/MSBNK-BAFG-CSL2311107679.txt index 619116c463d..c92d53d197e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107679.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107679.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCc1nc(c(n1Cc2ccc(cc2)c3ccccc3c4n[nH]nn4)C(O)=O)C(C)(C)O CH$IUPAC: InChI=1S/C24H26N6O3/c1-4-7-19-25-21(24(2,3)33)20(23(31)32)30(19)14-15-10-12-16(13-11-15)17-8-5-6-9-18(17)22-26-28-29-27-22/h5-6,8-13,33H,4,7,14H2,1-3H3,(H,31,32)(H,26,27,28,29) CH$LINK: CAS 144689-24-7 CH$LINK: INCHIKEY VTRAEEWXHOVJFV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107680.txt b/BAFG/MSBNK-BAFG-CSL2311107680.txt index 77218695eb5..799b8eec647 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107680.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107680.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCc1nc(c(n1Cc2ccc(cc2)c3ccccc3c4n[nH]nn4)C(O)=O)C(C)(C)O CH$IUPAC: InChI=1S/C24H26N6O3/c1-4-7-19-25-21(24(2,3)33)20(23(31)32)30(19)14-15-10-12-16(13-11-15)17-8-5-6-9-18(17)22-26-28-29-27-22/h5-6,8-13,33H,4,7,14H2,1-3H3,(H,31,32)(H,26,27,28,29) CH$LINK: CAS 144689-24-7 CH$LINK: INCHIKEY VTRAEEWXHOVJFV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107681.txt b/BAFG/MSBNK-BAFG-CSL2311107681.txt index 3426f87be2d..da86a93b266 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107681.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107681.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCc1nc(c(n1Cc2ccc(cc2)c3ccccc3c4n[nH]nn4)C(O)=O)C(C)(C)O CH$IUPAC: InChI=1S/C24H26N6O3/c1-4-7-19-25-21(24(2,3)33)20(23(31)32)30(19)14-15-10-12-16(13-11-15)17-8-5-6-9-18(17)22-26-28-29-27-22/h5-6,8-13,33H,4,7,14H2,1-3H3,(H,31,32)(H,26,27,28,29) CH$LINK: CAS 144689-24-7 CH$LINK: INCHIKEY VTRAEEWXHOVJFV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107682.txt b/BAFG/MSBNK-BAFG-CSL2311107682.txt index 21c384cf0bb..f72c3b2e2e5 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107682.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107682.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCc1nc(c(n1Cc2ccc(cc2)c3ccccc3c4n[nH]nn4)C(O)=O)C(C)(C)O CH$IUPAC: InChI=1S/C24H26N6O3/c1-4-7-19-25-21(24(2,3)33)20(23(31)32)30(19)14-15-10-12-16(13-11-15)17-8-5-6-9-18(17)22-26-28-29-27-22/h5-6,8-13,33H,4,7,14H2,1-3H3,(H,31,32)(H,26,27,28,29) CH$LINK: CAS 144689-24-7 CH$LINK: INCHIKEY VTRAEEWXHOVJFV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107683.txt b/BAFG/MSBNK-BAFG-CSL2311107683.txt index 82cb366ed96..c4e703c122b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107683.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107683.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCc1nc(c(n1Cc2ccc(cc2)c3ccccc3c4n[nH]nn4)C(O)=O)C(C)(C)O CH$IUPAC: InChI=1S/C24H26N6O3/c1-4-7-19-25-21(24(2,3)33)20(23(31)32)30(19)14-15-10-12-16(13-11-15)17-8-5-6-9-18(17)22-26-28-29-27-22/h5-6,8-13,33H,4,7,14H2,1-3H3,(H,31,32)(H,26,27,28,29) CH$LINK: CAS 144689-24-7 CH$LINK: INCHIKEY VTRAEEWXHOVJFV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107684.txt b/BAFG/MSBNK-BAFG-CSL2311107684.txt index 9d49448166e..a94b256afd1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107684.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107684.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCc1nc(c(n1Cc2ccc(cc2)c3ccccc3c4n[nH]nn4)C(O)=O)C(C)(C)O CH$IUPAC: InChI=1S/C24H26N6O3/c1-4-7-19-25-21(24(2,3)33)20(23(31)32)30(19)14-15-10-12-16(13-11-15)17-8-5-6-9-18(17)22-26-28-29-27-22/h5-6,8-13,33H,4,7,14H2,1-3H3,(H,31,32)(H,26,27,28,29) CH$LINK: CAS 144689-24-7 CH$LINK: INCHIKEY VTRAEEWXHOVJFV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107685.txt b/BAFG/MSBNK-BAFG-CSL2311107685.txt index 85c457add1c..f4965abd922 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107685.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107685.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCc1nc(c(n1Cc2ccc(cc2)c3ccccc3c4n[nH]nn4)C(O)=O)C(C)(C)O CH$IUPAC: InChI=1S/C24H26N6O3/c1-4-7-19-25-21(24(2,3)33)20(23(31)32)30(19)14-15-10-12-16(13-11-15)17-8-5-6-9-18(17)22-26-28-29-27-22/h5-6,8-13,33H,4,7,14H2,1-3H3,(H,31,32)(H,26,27,28,29) CH$LINK: CAS 144689-24-7 CH$LINK: INCHIKEY VTRAEEWXHOVJFV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107686.txt b/BAFG/MSBNK-BAFG-CSL2311107686.txt index fb7f70ca500..9586908a408 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107686.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107686.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCc1nc(c(n1Cc2ccc(cc2)c3ccccc3c4n[nH]nn4)C(O)=O)C(C)(C)O CH$IUPAC: InChI=1S/C24H26N6O3/c1-4-7-19-25-21(24(2,3)33)20(23(31)32)30(19)14-15-10-12-16(13-11-15)17-8-5-6-9-18(17)22-26-28-29-27-22/h5-6,8-13,33H,4,7,14H2,1-3H3,(H,31,32)(H,26,27,28,29) CH$LINK: CAS 144689-24-7 CH$LINK: INCHIKEY VTRAEEWXHOVJFV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107687.txt b/BAFG/MSBNK-BAFG-CSL2311107687.txt index 9f34c710903..d62edaad806 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107687.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107687.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCc1nc(c(n1Cc2ccc(cc2)c3ccccc3c4n[nH]nn4)C(O)=O)C(C)(C)O CH$IUPAC: InChI=1S/C24H26N6O3/c1-4-7-19-25-21(24(2,3)33)20(23(31)32)30(19)14-15-10-12-16(13-11-15)17-8-5-6-9-18(17)22-26-28-29-27-22/h5-6,8-13,33H,4,7,14H2,1-3H3,(H,31,32)(H,26,27,28,29) CH$LINK: CAS 144689-24-7 CH$LINK: INCHIKEY VTRAEEWXHOVJFV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107688.txt b/BAFG/MSBNK-BAFG-CSL2311107688.txt index 12095ac19f8..c30e954289b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107688.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107688.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCc1nc(c(n1Cc2ccc(cc2)c3ccccc3c4n[nH]nn4)C(O)=O)C(C)(C)O CH$IUPAC: InChI=1S/C24H26N6O3/c1-4-7-19-25-21(24(2,3)33)20(23(31)32)30(19)14-15-10-12-16(13-11-15)17-8-5-6-9-18(17)22-26-28-29-27-22/h5-6,8-13,33H,4,7,14H2,1-3H3,(H,31,32)(H,26,27,28,29) CH$LINK: CAS 144689-24-7 CH$LINK: INCHIKEY VTRAEEWXHOVJFV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107689.txt b/BAFG/MSBNK-BAFG-CSL2311107689.txt index 1d20632c4b6..5b82fead437 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107689.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107689.txt @@ -15,6 +15,7 @@ CH$SMILES: OC(Cc1c(Nc2c(Cl)cccc2Cl)cccc1)=O CH$IUPAC: InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19) CH$LINK: CAS 15307-86-5 CH$LINK: INCHIKEY DCOPUUMXTXDBNB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107690.txt b/BAFG/MSBNK-BAFG-CSL2311107690.txt index c3ad0cef8c5..e6f1a2cbc1c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107690.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107690.txt @@ -15,6 +15,7 @@ CH$SMILES: OC(Cc1c(Nc2c(Cl)cccc2Cl)cccc1)=O CH$IUPAC: InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19) CH$LINK: CAS 15307-86-5 CH$LINK: INCHIKEY DCOPUUMXTXDBNB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107691.txt b/BAFG/MSBNK-BAFG-CSL2311107691.txt index 31d2a5c3522..d4c3cef1f98 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107691.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107691.txt @@ -15,6 +15,7 @@ CH$SMILES: OC(Cc1c(Nc2c(Cl)cccc2Cl)cccc1)=O CH$IUPAC: InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19) CH$LINK: CAS 15307-86-5 CH$LINK: INCHIKEY DCOPUUMXTXDBNB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107692.txt b/BAFG/MSBNK-BAFG-CSL2311107692.txt index 3a66ff2341d..9460567f530 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107692.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107692.txt @@ -15,6 +15,7 @@ CH$SMILES: OC(Cc1c(Nc2c(Cl)cccc2Cl)cccc1)=O CH$IUPAC: InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19) CH$LINK: CAS 15307-86-5 CH$LINK: INCHIKEY DCOPUUMXTXDBNB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107693.txt b/BAFG/MSBNK-BAFG-CSL2311107693.txt index 789abac9207..26d377eb9f8 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107693.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107693.txt @@ -15,6 +15,7 @@ CH$SMILES: OC(Cc1c(Nc2c(Cl)cccc2Cl)cccc1)=O CH$IUPAC: InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19) CH$LINK: CAS 15307-86-5 CH$LINK: INCHIKEY DCOPUUMXTXDBNB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107694.txt b/BAFG/MSBNK-BAFG-CSL2311107694.txt index 3963546465b..3ecaba5a7a7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107694.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107694.txt @@ -15,6 +15,7 @@ CH$SMILES: OC(Cc1c(Nc2c(Cl)cccc2Cl)cccc1)=O CH$IUPAC: InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19) CH$LINK: CAS 15307-86-5 CH$LINK: INCHIKEY DCOPUUMXTXDBNB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107695.txt b/BAFG/MSBNK-BAFG-CSL2311107695.txt index 186fa61f289..25f9ee45216 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107695.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107695.txt @@ -15,6 +15,7 @@ CH$SMILES: OC(Cc1c(Nc2c(Cl)cccc2Cl)cccc1)=O CH$IUPAC: InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19) CH$LINK: CAS 15307-86-5 CH$LINK: INCHIKEY DCOPUUMXTXDBNB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107696.txt b/BAFG/MSBNK-BAFG-CSL2311107696.txt index 15598ddbf14..1cb6a9b853c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107696.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107696.txt @@ -15,6 +15,7 @@ CH$SMILES: OC(Cc1c(Nc2c(Cl)cccc2Cl)cccc1)=O CH$IUPAC: InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19) CH$LINK: CAS 15307-86-5 CH$LINK: INCHIKEY DCOPUUMXTXDBNB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107697.txt b/BAFG/MSBNK-BAFG-CSL2311107697.txt index 01bac41ba61..b4471e7b18a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107697.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107697.txt @@ -15,6 +15,7 @@ CH$SMILES: OC(Cc1c(Nc2c(Cl)cccc2Cl)cccc1)=O CH$IUPAC: InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19) CH$LINK: CAS 15307-86-5 CH$LINK: INCHIKEY DCOPUUMXTXDBNB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107698.txt b/BAFG/MSBNK-BAFG-CSL2311107698.txt index f5ee7d663ea..724ee680889 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107698.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107698.txt @@ -15,6 +15,7 @@ CH$SMILES: OC(Cc1c(Nc2c(Cl)cccc2Cl)cccc1)=O CH$IUPAC: InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19) CH$LINK: CAS 15307-86-5 CH$LINK: INCHIKEY DCOPUUMXTXDBNB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107699.txt b/BAFG/MSBNK-BAFG-CSL2311107699.txt index 1f777ce9c05..e790ff259cd 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107699.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107699.txt @@ -15,6 +15,7 @@ CH$SMILES: OC(Cc1c(Nc2c(Cl)cccc2Cl)cccc1)=O CH$IUPAC: InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19) CH$LINK: CAS 15307-86-5 CH$LINK: INCHIKEY DCOPUUMXTXDBNB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107700.txt b/BAFG/MSBNK-BAFG-CSL2311107700.txt index e3106773f63..cf7123b5c4e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107700.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107700.txt @@ -15,6 +15,7 @@ CH$SMILES: OC(Cc1c(Nc2c(Cl)cccc2Cl)cccc1)=O CH$IUPAC: InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19) CH$LINK: CAS 15307-86-5 CH$LINK: INCHIKEY DCOPUUMXTXDBNB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107701.txt b/BAFG/MSBNK-BAFG-CSL2311107701.txt index 08ea4885768..1585995a291 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107701.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107701.txt @@ -15,6 +15,7 @@ CH$SMILES: OC(Cc1c(Nc2c(Cl)cccc2Cl)cccc1)=O CH$IUPAC: InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19) CH$LINK: CAS 15307-86-5 CH$LINK: INCHIKEY DCOPUUMXTXDBNB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107702.txt b/BAFG/MSBNK-BAFG-CSL2311107702.txt index 5a39e589702..70fe9de0d8b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107702.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107702.txt @@ -15,6 +15,7 @@ CH$SMILES: OC(Cc1c(Nc2c(Cl)cccc2Cl)cccc1)=O CH$IUPAC: InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19) CH$LINK: CAS 15307-86-5 CH$LINK: INCHIKEY DCOPUUMXTXDBNB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107703.txt b/BAFG/MSBNK-BAFG-CSL2311107703.txt index 71c82517a2c..4ee391a1575 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107703.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107703.txt @@ -15,6 +15,7 @@ CH$SMILES: OC(Cc1c(Nc2c(Cl)cccc2Cl)cccc1)=O CH$IUPAC: InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19) CH$LINK: CAS 15307-86-5 CH$LINK: INCHIKEY DCOPUUMXTXDBNB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107704.txt b/BAFG/MSBNK-BAFG-CSL2311107704.txt index 69c70c6e8e3..a636236ae78 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107704.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107704.txt @@ -15,6 +15,7 @@ CH$SMILES: OC(Cc1c(Nc2c(Cl)cccc2Cl)cccc1)=O CH$IUPAC: InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19) CH$LINK: CAS 15307-86-5 CH$LINK: INCHIKEY DCOPUUMXTXDBNB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107705.txt b/BAFG/MSBNK-BAFG-CSL2311107705.txt index 95df37031ed..2936c31e1bb 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107705.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107705.txt @@ -15,6 +15,7 @@ CH$SMILES: O=P(c1ccccc1)(c2ccccc2)Cc3ccccc3 CH$IUPAC: InChI=1S/C19H17OP/c20-21(18-12-6-2-7-13-18,19-14-8-3-9-15-19)16-17-10-4-1-5-11-17/h1-15H,16H2 CH$LINK: CAS 2959-74-2 CH$LINK: INCHIKEY NXGAOFONOFYCNG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107706.txt b/BAFG/MSBNK-BAFG-CSL2311107706.txt index 2400676ae86..43aec1d6a28 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107706.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107706.txt @@ -15,6 +15,7 @@ CH$SMILES: O=P(c1ccccc1)(c2ccccc2)Cc3ccccc3 CH$IUPAC: InChI=1S/C19H17OP/c20-21(18-12-6-2-7-13-18,19-14-8-3-9-15-19)16-17-10-4-1-5-11-17/h1-15H,16H2 CH$LINK: CAS 2959-74-2 CH$LINK: INCHIKEY NXGAOFONOFYCNG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107707.txt b/BAFG/MSBNK-BAFG-CSL2311107707.txt index fa6cda27f48..e78fef8d539 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107707.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107707.txt @@ -15,6 +15,7 @@ CH$SMILES: O=P(c1ccccc1)(c2ccccc2)Cc3ccccc3 CH$IUPAC: InChI=1S/C19H17OP/c20-21(18-12-6-2-7-13-18,19-14-8-3-9-15-19)16-17-10-4-1-5-11-17/h1-15H,16H2 CH$LINK: CAS 2959-74-2 CH$LINK: INCHIKEY NXGAOFONOFYCNG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107708.txt b/BAFG/MSBNK-BAFG-CSL2311107708.txt index 904768ce8cf..c3b464e49a7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107708.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107708.txt @@ -15,6 +15,7 @@ CH$SMILES: O=P(c1ccccc1)(c2ccccc2)Cc3ccccc3 CH$IUPAC: InChI=1S/C19H17OP/c20-21(18-12-6-2-7-13-18,19-14-8-3-9-15-19)16-17-10-4-1-5-11-17/h1-15H,16H2 CH$LINK: CAS 2959-74-2 CH$LINK: INCHIKEY NXGAOFONOFYCNG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107709.txt b/BAFG/MSBNK-BAFG-CSL2311107709.txt index 77f36a94c38..d8efc291cc4 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107709.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107709.txt @@ -15,6 +15,7 @@ CH$SMILES: O=P(c1ccccc1)(c2ccccc2)Cc3ccccc3 CH$IUPAC: InChI=1S/C19H17OP/c20-21(18-12-6-2-7-13-18,19-14-8-3-9-15-19)16-17-10-4-1-5-11-17/h1-15H,16H2 CH$LINK: CAS 2959-74-2 CH$LINK: INCHIKEY NXGAOFONOFYCNG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107710.txt b/BAFG/MSBNK-BAFG-CSL2311107710.txt index 969b96c011d..9253ca0bf9e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107710.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107710.txt @@ -15,6 +15,7 @@ CH$SMILES: O=P(c1ccccc1)(c2ccccc2)Cc3ccccc3 CH$IUPAC: InChI=1S/C19H17OP/c20-21(18-12-6-2-7-13-18,19-14-8-3-9-15-19)16-17-10-4-1-5-11-17/h1-15H,16H2 CH$LINK: CAS 2959-74-2 CH$LINK: INCHIKEY NXGAOFONOFYCNG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107711.txt b/BAFG/MSBNK-BAFG-CSL2311107711.txt index b7ac9b8129f..f798333704c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107711.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107711.txt @@ -15,6 +15,7 @@ CH$SMILES: O=P(c1ccccc1)(c2ccccc2)Cc3ccccc3 CH$IUPAC: InChI=1S/C19H17OP/c20-21(18-12-6-2-7-13-18,19-14-8-3-9-15-19)16-17-10-4-1-5-11-17/h1-15H,16H2 CH$LINK: CAS 2959-74-2 CH$LINK: INCHIKEY NXGAOFONOFYCNG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107712.txt b/BAFG/MSBNK-BAFG-CSL2311107712.txt index 30a7e687217..0eb77e9ecd0 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107712.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107712.txt @@ -15,6 +15,7 @@ CH$SMILES: O=P(c1ccccc1)(c2ccccc2)Cc3ccccc3 CH$IUPAC: InChI=1S/C19H17OP/c20-21(18-12-6-2-7-13-18,19-14-8-3-9-15-19)16-17-10-4-1-5-11-17/h1-15H,16H2 CH$LINK: CAS 2959-74-2 CH$LINK: INCHIKEY NXGAOFONOFYCNG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107713.txt b/BAFG/MSBNK-BAFG-CSL2311107713.txt index c4bd020ba61..fa72f490ac9 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107713.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107713.txt @@ -15,6 +15,7 @@ CH$SMILES: O=P(c1ccccc1)(c2ccccc2)Cc3ccccc3 CH$IUPAC: InChI=1S/C19H17OP/c20-21(18-12-6-2-7-13-18,19-14-8-3-9-15-19)16-17-10-4-1-5-11-17/h1-15H,16H2 CH$LINK: CAS 2959-74-2 CH$LINK: INCHIKEY NXGAOFONOFYCNG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107714.txt b/BAFG/MSBNK-BAFG-CSL2311107714.txt index 27adb1f4912..ecfbfb5e271 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107714.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107714.txt @@ -15,6 +15,7 @@ CH$SMILES: O=P(c1ccccc1)(c2ccccc2)Cc3ccccc3 CH$IUPAC: InChI=1S/C19H17OP/c20-21(18-12-6-2-7-13-18,19-14-8-3-9-15-19)16-17-10-4-1-5-11-17/h1-15H,16H2 CH$LINK: CAS 2959-74-2 CH$LINK: INCHIKEY NXGAOFONOFYCNG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107715.txt b/BAFG/MSBNK-BAFG-CSL2311107715.txt index d8bb02e2d2f..8e0f8464729 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107715.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107715.txt @@ -15,6 +15,7 @@ CH$SMILES: O=P(c1ccccc1)(c2ccccc2)Cc3ccccc3 CH$IUPAC: InChI=1S/C19H17OP/c20-21(18-12-6-2-7-13-18,19-14-8-3-9-15-19)16-17-10-4-1-5-11-17/h1-15H,16H2 CH$LINK: CAS 2959-74-2 CH$LINK: INCHIKEY NXGAOFONOFYCNG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107716.txt b/BAFG/MSBNK-BAFG-CSL2311107716.txt index b876bbe163e..5e739d40c40 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107716.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107716.txt @@ -15,6 +15,7 @@ CH$SMILES: O=P(c1ccccc1)(c2ccccc2)Cc3ccccc3 CH$IUPAC: InChI=1S/C19H17OP/c20-21(18-12-6-2-7-13-18,19-14-8-3-9-15-19)16-17-10-4-1-5-11-17/h1-15H,16H2 CH$LINK: CAS 2959-74-2 CH$LINK: INCHIKEY NXGAOFONOFYCNG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107717.txt b/BAFG/MSBNK-BAFG-CSL2311107717.txt index 41d07316e36..a6ee5192df3 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107717.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107717.txt @@ -15,6 +15,7 @@ CH$SMILES: O=P(c1ccccc1)(c2ccccc2)Cc3ccccc3 CH$IUPAC: InChI=1S/C19H17OP/c20-21(18-12-6-2-7-13-18,19-14-8-3-9-15-19)16-17-10-4-1-5-11-17/h1-15H,16H2 CH$LINK: CAS 2959-74-2 CH$LINK: INCHIKEY NXGAOFONOFYCNG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107718.txt b/BAFG/MSBNK-BAFG-CSL2311107718.txt index 2bf6eab9eb2..fdf70fd6e00 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107718.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107718.txt @@ -15,6 +15,7 @@ CH$SMILES: O=P(c1ccccc1)(c2ccccc2)Cc3ccccc3 CH$IUPAC: InChI=1S/C19H17OP/c20-21(18-12-6-2-7-13-18,19-14-8-3-9-15-19)16-17-10-4-1-5-11-17/h1-15H,16H2 CH$LINK: CAS 2959-74-2 CH$LINK: INCHIKEY NXGAOFONOFYCNG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107719.txt b/BAFG/MSBNK-BAFG-CSL2311107719.txt index 28dff617f44..f2663ffdc68 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107719.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107719.txt @@ -15,6 +15,7 @@ CH$SMILES: O=P(c1ccccc1)(c2ccccc2)Cc3ccccc3 CH$IUPAC: InChI=1S/C19H17OP/c20-21(18-12-6-2-7-13-18,19-14-8-3-9-15-19)16-17-10-4-1-5-11-17/h1-15H,16H2 CH$LINK: CAS 2959-74-2 CH$LINK: INCHIKEY NXGAOFONOFYCNG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107720.txt b/BAFG/MSBNK-BAFG-CSL2311107720.txt index ddfd6eb1d80..e292e1440c9 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107720.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107720.txt @@ -15,6 +15,7 @@ CH$SMILES: O=P(c1ccccc1)(c2ccccc2)Cc3ccccc3 CH$IUPAC: InChI=1S/C19H17OP/c20-21(18-12-6-2-7-13-18,19-14-8-3-9-15-19)16-17-10-4-1-5-11-17/h1-15H,16H2 CH$LINK: CAS 2959-74-2 CH$LINK: INCHIKEY NXGAOFONOFYCNG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107721.txt b/BAFG/MSBNK-BAFG-CSL2311107721.txt index 4597cef72b5..79c7a351e34 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107721.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107721.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CC1NC2=NC(=NC3=C2N=CN3C4CC(C=C4)C(=O)O)N CH$IUPAC: InChI=1S/C14H16N6O2/c15-14-18-11(17-8-2-3-8)10-12(19-14)20(6-16-10)9-4-1-7(5-9)13(21)22/h1,4,6-9H,2-3,5H2,(H,21,22)(H3,15,17,18,19) CH$LINK: CAS 384380-52-3 CH$LINK: INCHIKEY OCSMNHMMTKMVCP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003737; Organic compounds; Nucleosides, nucleotides, and analogues; Nucleoside and nucleotide analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107722.txt b/BAFG/MSBNK-BAFG-CSL2311107722.txt index 450d31dd025..f7a65415c8e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107722.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107722.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CC1NC2=NC(=NC3=C2N=CN3C4CC(C=C4)C(=O)O)N CH$IUPAC: InChI=1S/C14H16N6O2/c15-14-18-11(17-8-2-3-8)10-12(19-14)20(6-16-10)9-4-1-7(5-9)13(21)22/h1,4,6-9H,2-3,5H2,(H,21,22)(H3,15,17,18,19) CH$LINK: CAS 384380-52-3 CH$LINK: INCHIKEY OCSMNHMMTKMVCP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003737; Organic compounds; Nucleosides, nucleotides, and analogues; Nucleoside and nucleotide analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107723.txt b/BAFG/MSBNK-BAFG-CSL2311107723.txt index 993fb76e0dd..8f4457cb677 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107723.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107723.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CC1NC2=NC(=NC3=C2N=CN3C4CC(C=C4)C(=O)O)N CH$IUPAC: InChI=1S/C14H16N6O2/c15-14-18-11(17-8-2-3-8)10-12(19-14)20(6-16-10)9-4-1-7(5-9)13(21)22/h1,4,6-9H,2-3,5H2,(H,21,22)(H3,15,17,18,19) CH$LINK: CAS 384380-52-3 CH$LINK: INCHIKEY OCSMNHMMTKMVCP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003737; Organic compounds; Nucleosides, nucleotides, and analogues; Nucleoside and nucleotide analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107724.txt b/BAFG/MSBNK-BAFG-CSL2311107724.txt index e83e1a7a32d..de5cba1cd40 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107724.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107724.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CC1NC2=NC(=NC3=C2N=CN3C4CC(C=C4)C(=O)O)N CH$IUPAC: InChI=1S/C14H16N6O2/c15-14-18-11(17-8-2-3-8)10-12(19-14)20(6-16-10)9-4-1-7(5-9)13(21)22/h1,4,6-9H,2-3,5H2,(H,21,22)(H3,15,17,18,19) CH$LINK: CAS 384380-52-3 CH$LINK: INCHIKEY OCSMNHMMTKMVCP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003737; Organic compounds; Nucleosides, nucleotides, and analogues; Nucleoside and nucleotide analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107725.txt b/BAFG/MSBNK-BAFG-CSL2311107725.txt index 65c8ae672ec..2901a81d95d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107725.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107725.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CC1NC2=NC(=NC3=C2N=CN3C4CC(C=C4)C(=O)O)N CH$IUPAC: InChI=1S/C14H16N6O2/c15-14-18-11(17-8-2-3-8)10-12(19-14)20(6-16-10)9-4-1-7(5-9)13(21)22/h1,4,6-9H,2-3,5H2,(H,21,22)(H3,15,17,18,19) CH$LINK: CAS 384380-52-3 CH$LINK: INCHIKEY OCSMNHMMTKMVCP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003737; Organic compounds; Nucleosides, nucleotides, and analogues; Nucleoside and nucleotide analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107726.txt b/BAFG/MSBNK-BAFG-CSL2311107726.txt index 1c36dbcc645..e9f56e02da7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107726.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107726.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CC1NC2=NC(=NC3=C2N=CN3C4CC(C=C4)C(=O)O)N CH$IUPAC: InChI=1S/C14H16N6O2/c15-14-18-11(17-8-2-3-8)10-12(19-14)20(6-16-10)9-4-1-7(5-9)13(21)22/h1,4,6-9H,2-3,5H2,(H,21,22)(H3,15,17,18,19) CH$LINK: CAS 384380-52-3 CH$LINK: INCHIKEY OCSMNHMMTKMVCP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003737; Organic compounds; Nucleosides, nucleotides, and analogues; Nucleoside and nucleotide analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107727.txt b/BAFG/MSBNK-BAFG-CSL2311107727.txt index 0c7e1b288f4..f99761b512a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107727.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107727.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CC1NC2=NC(=NC3=C2N=CN3C4CC(C=C4)C(=O)O)N CH$IUPAC: InChI=1S/C14H16N6O2/c15-14-18-11(17-8-2-3-8)10-12(19-14)20(6-16-10)9-4-1-7(5-9)13(21)22/h1,4,6-9H,2-3,5H2,(H,21,22)(H3,15,17,18,19) CH$LINK: CAS 384380-52-3 CH$LINK: INCHIKEY OCSMNHMMTKMVCP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003737; Organic compounds; Nucleosides, nucleotides, and analogues; Nucleoside and nucleotide analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107728.txt b/BAFG/MSBNK-BAFG-CSL2311107728.txt index d7e01e8157b..11383bfec34 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107728.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107728.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CC1NC2=NC(=NC3=C2N=CN3C4CC(C=C4)C(=O)O)N CH$IUPAC: InChI=1S/C14H16N6O2/c15-14-18-11(17-8-2-3-8)10-12(19-14)20(6-16-10)9-4-1-7(5-9)13(21)22/h1,4,6-9H,2-3,5H2,(H,21,22)(H3,15,17,18,19) CH$LINK: CAS 384380-52-3 CH$LINK: INCHIKEY OCSMNHMMTKMVCP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003737; Organic compounds; Nucleosides, nucleotides, and analogues; Nucleoside and nucleotide analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107729.txt b/BAFG/MSBNK-BAFG-CSL2311107729.txt index bd41decf874..2a9318e47af 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107729.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107729.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CC1NC2=NC(=NC3=C2N=CN3C4CC(C=C4)C(=O)O)N CH$IUPAC: InChI=1S/C14H16N6O2/c15-14-18-11(17-8-2-3-8)10-12(19-14)20(6-16-10)9-4-1-7(5-9)13(21)22/h1,4,6-9H,2-3,5H2,(H,21,22)(H3,15,17,18,19) CH$LINK: CAS 384380-52-3 CH$LINK: INCHIKEY OCSMNHMMTKMVCP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003737; Organic compounds; Nucleosides, nucleotides, and analogues; Nucleoside and nucleotide analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107730.txt b/BAFG/MSBNK-BAFG-CSL2311107730.txt index 7920e072fae..473c3312f4b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107730.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107730.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CC1NC2=NC(=NC3=C2N=CN3C4CC(C=C4)C(=O)O)N CH$IUPAC: InChI=1S/C14H16N6O2/c15-14-18-11(17-8-2-3-8)10-12(19-14)20(6-16-10)9-4-1-7(5-9)13(21)22/h1,4,6-9H,2-3,5H2,(H,21,22)(H3,15,17,18,19) CH$LINK: CAS 384380-52-3 CH$LINK: INCHIKEY OCSMNHMMTKMVCP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003737; Organic compounds; Nucleosides, nucleotides, and analogues; Nucleoside and nucleotide analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107731.txt b/BAFG/MSBNK-BAFG-CSL2311107731.txt index be84b332fd6..f1e39a7883e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107731.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107731.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CC1NC2=NC(=NC3=C2N=CN3C4CC(C=C4)C(=O)O)N CH$IUPAC: InChI=1S/C14H16N6O2/c15-14-18-11(17-8-2-3-8)10-12(19-14)20(6-16-10)9-4-1-7(5-9)13(21)22/h1,4,6-9H,2-3,5H2,(H,21,22)(H3,15,17,18,19) CH$LINK: CAS 384380-52-3 CH$LINK: INCHIKEY OCSMNHMMTKMVCP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003737; Organic compounds; Nucleosides, nucleotides, and analogues; Nucleoside and nucleotide analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107732.txt b/BAFG/MSBNK-BAFG-CSL2311107732.txt index c985cf8c718..3450fe7b222 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107732.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107732.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CC1NC2=NC(=NC3=C2N=CN3C4CC(C=C4)C(=O)O)N CH$IUPAC: InChI=1S/C14H16N6O2/c15-14-18-11(17-8-2-3-8)10-12(19-14)20(6-16-10)9-4-1-7(5-9)13(21)22/h1,4,6-9H,2-3,5H2,(H,21,22)(H3,15,17,18,19) CH$LINK: CAS 384380-52-3 CH$LINK: INCHIKEY OCSMNHMMTKMVCP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003737; Organic compounds; Nucleosides, nucleotides, and analogues; Nucleoside and nucleotide analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107733.txt b/BAFG/MSBNK-BAFG-CSL2311107733.txt index bad00243634..74f4fa59cf2 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107733.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107733.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CC1NC2=NC(=NC3=C2N=CN3C4CC(C=C4)C(=O)O)N CH$IUPAC: InChI=1S/C14H16N6O2/c15-14-18-11(17-8-2-3-8)10-12(19-14)20(6-16-10)9-4-1-7(5-9)13(21)22/h1,4,6-9H,2-3,5H2,(H,21,22)(H3,15,17,18,19) CH$LINK: CAS 384380-52-3 CH$LINK: INCHIKEY OCSMNHMMTKMVCP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003737; Organic compounds; Nucleosides, nucleotides, and analogues; Nucleoside and nucleotide analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107734.txt b/BAFG/MSBNK-BAFG-CSL2311107734.txt index 9084d0e15c5..31858ff2f21 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107734.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107734.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CC1NC2=NC(=NC3=C2N=CN3C4CC(C=C4)C(=O)O)N CH$IUPAC: InChI=1S/C14H16N6O2/c15-14-18-11(17-8-2-3-8)10-12(19-14)20(6-16-10)9-4-1-7(5-9)13(21)22/h1,4,6-9H,2-3,5H2,(H,21,22)(H3,15,17,18,19) CH$LINK: CAS 384380-52-3 CH$LINK: INCHIKEY OCSMNHMMTKMVCP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003737; Organic compounds; Nucleosides, nucleotides, and analogues; Nucleoside and nucleotide analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107735.txt b/BAFG/MSBNK-BAFG-CSL2311107735.txt index 0a71d94f399..d33a8ad7e87 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107735.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107735.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CC1NC2=NC(=NC3=C2N=CN3C4CC(C=C4)C(=O)O)N CH$IUPAC: InChI=1S/C14H16N6O2/c15-14-18-11(17-8-2-3-8)10-12(19-14)20(6-16-10)9-4-1-7(5-9)13(21)22/h1,4,6-9H,2-3,5H2,(H,21,22)(H3,15,17,18,19) CH$LINK: CAS 384380-52-3 CH$LINK: INCHIKEY OCSMNHMMTKMVCP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003737; Organic compounds; Nucleosides, nucleotides, and analogues; Nucleoside and nucleotide analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107736.txt b/BAFG/MSBNK-BAFG-CSL2311107736.txt index 2aa883989da..97d5756b5a4 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107736.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107736.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CC1NC2=NC(=NC3=C2N=CN3C4CC(C=C4)C(=O)O)N CH$IUPAC: InChI=1S/C14H16N6O2/c15-14-18-11(17-8-2-3-8)10-12(19-14)20(6-16-10)9-4-1-7(5-9)13(21)22/h1,4,6-9H,2-3,5H2,(H,21,22)(H3,15,17,18,19) CH$LINK: CAS 384380-52-3 CH$LINK: INCHIKEY OCSMNHMMTKMVCP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003737; Organic compounds; Nucleosides, nucleotides, and analogues; Nucleoside and nucleotide analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107737.txt b/BAFG/MSBNK-BAFG-CSL2311107737.txt index ff4bdea3371..52ddc6f62c9 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107737.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107737.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C1=NC(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2N1 CH$IUPAC: InChI=1S/C12H17N5O5/c1-16(2)12-14-9-6(10(21)15-12)13-4-17(9)11-8(20)7(19)5(3-18)22-11/h4-5,7-8,11,18-20H,3H2,1-2H3,(H,14,15,21)/t5-,7-,8-,11-/m1/s1 CH$LINK: CAS 2140-67-2 CH$LINK: INCHIKEY RSPURTUNRHNVGF-IOSLPCCCSA-N +CH$LINK: ChemOnt CHEMONTID:0000479; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107738.txt b/BAFG/MSBNK-BAFG-CSL2311107738.txt index edc990759df..f418b2daff5 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107738.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107738.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C1=NC(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2N1 CH$IUPAC: InChI=1S/C12H17N5O5/c1-16(2)12-14-9-6(10(21)15-12)13-4-17(9)11-8(20)7(19)5(3-18)22-11/h4-5,7-8,11,18-20H,3H2,1-2H3,(H,14,15,21)/t5-,7-,8-,11-/m1/s1 CH$LINK: CAS 2140-67-2 CH$LINK: INCHIKEY RSPURTUNRHNVGF-IOSLPCCCSA-N +CH$LINK: ChemOnt CHEMONTID:0000479; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107739.txt b/BAFG/MSBNK-BAFG-CSL2311107739.txt index 25fa0186851..3e63012b979 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107739.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107739.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C1=NC(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2N1 CH$IUPAC: InChI=1S/C12H17N5O5/c1-16(2)12-14-9-6(10(21)15-12)13-4-17(9)11-8(20)7(19)5(3-18)22-11/h4-5,7-8,11,18-20H,3H2,1-2H3,(H,14,15,21)/t5-,7-,8-,11-/m1/s1 CH$LINK: CAS 2140-67-2 CH$LINK: INCHIKEY RSPURTUNRHNVGF-IOSLPCCCSA-N +CH$LINK: ChemOnt CHEMONTID:0000479; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107740.txt b/BAFG/MSBNK-BAFG-CSL2311107740.txt index 7cad8ea9bf4..f6ed9f4abcb 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107740.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107740.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C1=NC(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2N1 CH$IUPAC: InChI=1S/C12H17N5O5/c1-16(2)12-14-9-6(10(21)15-12)13-4-17(9)11-8(20)7(19)5(3-18)22-11/h4-5,7-8,11,18-20H,3H2,1-2H3,(H,14,15,21)/t5-,7-,8-,11-/m1/s1 CH$LINK: CAS 2140-67-2 CH$LINK: INCHIKEY RSPURTUNRHNVGF-IOSLPCCCSA-N +CH$LINK: ChemOnt CHEMONTID:0000479; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107741.txt b/BAFG/MSBNK-BAFG-CSL2311107741.txt index fb0a8178f4c..e7dd451674d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107741.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107741.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C1=NC(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2N1 CH$IUPAC: InChI=1S/C12H17N5O5/c1-16(2)12-14-9-6(10(21)15-12)13-4-17(9)11-8(20)7(19)5(3-18)22-11/h4-5,7-8,11,18-20H,3H2,1-2H3,(H,14,15,21)/t5-,7-,8-,11-/m1/s1 CH$LINK: CAS 2140-67-2 CH$LINK: INCHIKEY RSPURTUNRHNVGF-IOSLPCCCSA-N +CH$LINK: ChemOnt CHEMONTID:0000479; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107742.txt b/BAFG/MSBNK-BAFG-CSL2311107742.txt index dae395dd992..cbea74c074d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107742.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107742.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C1=NC(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2N1 CH$IUPAC: InChI=1S/C12H17N5O5/c1-16(2)12-14-9-6(10(21)15-12)13-4-17(9)11-8(20)7(19)5(3-18)22-11/h4-5,7-8,11,18-20H,3H2,1-2H3,(H,14,15,21)/t5-,7-,8-,11-/m1/s1 CH$LINK: CAS 2140-67-2 CH$LINK: INCHIKEY RSPURTUNRHNVGF-IOSLPCCCSA-N +CH$LINK: ChemOnt CHEMONTID:0000479; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107743.txt b/BAFG/MSBNK-BAFG-CSL2311107743.txt index 6968922cf06..bf5c37dfa2e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107743.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107743.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C1=NC(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2N1 CH$IUPAC: InChI=1S/C12H17N5O5/c1-16(2)12-14-9-6(10(21)15-12)13-4-17(9)11-8(20)7(19)5(3-18)22-11/h4-5,7-8,11,18-20H,3H2,1-2H3,(H,14,15,21)/t5-,7-,8-,11-/m1/s1 CH$LINK: CAS 2140-67-2 CH$LINK: INCHIKEY RSPURTUNRHNVGF-IOSLPCCCSA-N +CH$LINK: ChemOnt CHEMONTID:0000479; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107744.txt b/BAFG/MSBNK-BAFG-CSL2311107744.txt index 704cb6c7dc5..068c78ef6fc 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107744.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107744.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C1=NC(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2N1 CH$IUPAC: InChI=1S/C12H17N5O5/c1-16(2)12-14-9-6(10(21)15-12)13-4-17(9)11-8(20)7(19)5(3-18)22-11/h4-5,7-8,11,18-20H,3H2,1-2H3,(H,14,15,21)/t5-,7-,8-,11-/m1/s1 CH$LINK: CAS 2140-67-2 CH$LINK: INCHIKEY RSPURTUNRHNVGF-IOSLPCCCSA-N +CH$LINK: ChemOnt CHEMONTID:0000479; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107745.txt b/BAFG/MSBNK-BAFG-CSL2311107745.txt index 744d68d7d95..bf17572f367 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107745.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107745.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C1=NC(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2N1 CH$IUPAC: InChI=1S/C12H17N5O5/c1-16(2)12-14-9-6(10(21)15-12)13-4-17(9)11-8(20)7(19)5(3-18)22-11/h4-5,7-8,11,18-20H,3H2,1-2H3,(H,14,15,21)/t5-,7-,8-,11-/m1/s1 CH$LINK: CAS 2140-67-2 CH$LINK: INCHIKEY RSPURTUNRHNVGF-IOSLPCCCSA-N +CH$LINK: ChemOnt CHEMONTID:0000479; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107746.txt b/BAFG/MSBNK-BAFG-CSL2311107746.txt index cd745b39019..72338cd2010 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107746.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107746.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C1=NC(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2N1 CH$IUPAC: InChI=1S/C12H17N5O5/c1-16(2)12-14-9-6(10(21)15-12)13-4-17(9)11-8(20)7(19)5(3-18)22-11/h4-5,7-8,11,18-20H,3H2,1-2H3,(H,14,15,21)/t5-,7-,8-,11-/m1/s1 CH$LINK: CAS 2140-67-2 CH$LINK: INCHIKEY RSPURTUNRHNVGF-IOSLPCCCSA-N +CH$LINK: ChemOnt CHEMONTID:0000479; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107747.txt b/BAFG/MSBNK-BAFG-CSL2311107747.txt index 47dcb791e32..12078ecfb17 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107747.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107747.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C1=NC(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2N1 CH$IUPAC: InChI=1S/C12H17N5O5/c1-16(2)12-14-9-6(10(21)15-12)13-4-17(9)11-8(20)7(19)5(3-18)22-11/h4-5,7-8,11,18-20H,3H2,1-2H3,(H,14,15,21)/t5-,7-,8-,11-/m1/s1 CH$LINK: CAS 2140-67-2 CH$LINK: INCHIKEY RSPURTUNRHNVGF-IOSLPCCCSA-N +CH$LINK: ChemOnt CHEMONTID:0000479; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107748.txt b/BAFG/MSBNK-BAFG-CSL2311107748.txt index 266f7dad06b..b21830f8373 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107748.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107748.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C1=NC(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2N1 CH$IUPAC: InChI=1S/C12H17N5O5/c1-16(2)12-14-9-6(10(21)15-12)13-4-17(9)11-8(20)7(19)5(3-18)22-11/h4-5,7-8,11,18-20H,3H2,1-2H3,(H,14,15,21)/t5-,7-,8-,11-/m1/s1 CH$LINK: CAS 2140-67-2 CH$LINK: INCHIKEY RSPURTUNRHNVGF-IOSLPCCCSA-N +CH$LINK: ChemOnt CHEMONTID:0000479; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107749.txt b/BAFG/MSBNK-BAFG-CSL2311107749.txt index c2dc29235a4..054b13afab3 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107749.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107749.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C1=NC(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2N1 CH$IUPAC: InChI=1S/C12H17N5O5/c1-16(2)12-14-9-6(10(21)15-12)13-4-17(9)11-8(20)7(19)5(3-18)22-11/h4-5,7-8,11,18-20H,3H2,1-2H3,(H,14,15,21)/t5-,7-,8-,11-/m1/s1 CH$LINK: CAS 2140-67-2 CH$LINK: INCHIKEY RSPURTUNRHNVGF-IOSLPCCCSA-N +CH$LINK: ChemOnt CHEMONTID:0000479; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107750.txt b/BAFG/MSBNK-BAFG-CSL2311107750.txt index f15d0205338..a15e56fa8da 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107750.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107750.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C(O)=O)c1cccc(c1)C(=O)c2ccccc2 CH$IUPAC: InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19) CH$LINK: CAS 22071-15-4 CH$LINK: INCHIKEY DKYWVDODHFEZIM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107751.txt b/BAFG/MSBNK-BAFG-CSL2311107751.txt index b2418c9b334..e2fe6634320 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107751.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107751.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C(O)=O)c1cccc(c1)C(=O)c2ccccc2 CH$IUPAC: InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19) CH$LINK: CAS 22071-15-4 CH$LINK: INCHIKEY DKYWVDODHFEZIM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107752.txt b/BAFG/MSBNK-BAFG-CSL2311107752.txt index 0505382d047..c14b24aa7a0 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107752.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107752.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C(O)=O)c1cccc(c1)C(=O)c2ccccc2 CH$IUPAC: InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19) CH$LINK: CAS 22071-15-4 CH$LINK: INCHIKEY DKYWVDODHFEZIM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107753.txt b/BAFG/MSBNK-BAFG-CSL2311107753.txt index 60947421ca1..c5a65dd1398 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107753.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107753.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C(O)=O)c1cccc(c1)C(=O)c2ccccc2 CH$IUPAC: InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19) CH$LINK: CAS 22071-15-4 CH$LINK: INCHIKEY DKYWVDODHFEZIM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107754.txt b/BAFG/MSBNK-BAFG-CSL2311107754.txt index b0f0875e55e..eb95cca1ecc 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107754.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107754.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C(O)=O)c1cccc(c1)C(=O)c2ccccc2 CH$IUPAC: InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19) CH$LINK: CAS 22071-15-4 CH$LINK: INCHIKEY DKYWVDODHFEZIM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107755.txt b/BAFG/MSBNK-BAFG-CSL2311107755.txt index c5d5c619842..66649ccfd1b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107755.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107755.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C(O)=O)c1cccc(c1)C(=O)c2ccccc2 CH$IUPAC: InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19) CH$LINK: CAS 22071-15-4 CH$LINK: INCHIKEY DKYWVDODHFEZIM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107756.txt b/BAFG/MSBNK-BAFG-CSL2311107756.txt index 20c5c1530c5..442a6b3b4f9 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107756.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107756.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C(O)=O)c1cccc(c1)C(=O)c2ccccc2 CH$IUPAC: InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19) CH$LINK: CAS 22071-15-4 CH$LINK: INCHIKEY DKYWVDODHFEZIM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107757.txt b/BAFG/MSBNK-BAFG-CSL2311107757.txt index 7098cdc9d32..aece5eb0da8 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107757.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107757.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C(O)=O)c1cccc(c1)C(=O)c2ccccc2 CH$IUPAC: InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19) CH$LINK: CAS 22071-15-4 CH$LINK: INCHIKEY DKYWVDODHFEZIM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107758.txt b/BAFG/MSBNK-BAFG-CSL2311107758.txt index 886692f3429..6699fb8117c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107758.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107758.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C(O)=O)c1cccc(c1)C(=O)c2ccccc2 CH$IUPAC: InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19) CH$LINK: CAS 22071-15-4 CH$LINK: INCHIKEY DKYWVDODHFEZIM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107759.txt b/BAFG/MSBNK-BAFG-CSL2311107759.txt index 7179f9eaddb..7da1248eb82 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107759.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107759.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C(O)=O)c1cccc(c1)C(=O)c2ccccc2 CH$IUPAC: InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19) CH$LINK: CAS 22071-15-4 CH$LINK: INCHIKEY DKYWVDODHFEZIM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107760.txt b/BAFG/MSBNK-BAFG-CSL2311107760.txt index 0483f62ed48..68dae8bb10e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107760.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107760.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C(O)=O)c1cccc(c1)C(=O)c2ccccc2 CH$IUPAC: InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19) CH$LINK: CAS 22071-15-4 CH$LINK: INCHIKEY DKYWVDODHFEZIM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107761.txt b/BAFG/MSBNK-BAFG-CSL2311107761.txt index bde40c6b9c6..25e9aa35ee8 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107761.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107761.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C(O)=O)c1cccc(c1)C(=O)c2ccccc2 CH$IUPAC: InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19) CH$LINK: CAS 22071-15-4 CH$LINK: INCHIKEY DKYWVDODHFEZIM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107762.txt b/BAFG/MSBNK-BAFG-CSL2311107762.txt index 0b300bb9e53..99f095ed3fa 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107762.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107762.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C(O)=O)c1cccc(c1)C(=O)c2ccccc2 CH$IUPAC: InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19) CH$LINK: CAS 22071-15-4 CH$LINK: INCHIKEY DKYWVDODHFEZIM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107763.txt b/BAFG/MSBNK-BAFG-CSL2311107763.txt index 51be500ea99..c20e26e995a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107763.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107763.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C(O)=O)c1cccc(c1)C(=O)c2ccccc2 CH$IUPAC: InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19) CH$LINK: CAS 22071-15-4 CH$LINK: INCHIKEY DKYWVDODHFEZIM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107764.txt b/BAFG/MSBNK-BAFG-CSL2311107764.txt index c47e31d6c9d..c2389c83870 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107764.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107764.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C(O)=O)c1cccc(c1)C(=O)c2ccccc2 CH$IUPAC: InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19) CH$LINK: CAS 22071-15-4 CH$LINK: INCHIKEY DKYWVDODHFEZIM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107765.txt b/BAFG/MSBNK-BAFG-CSL2311107765.txt index 9653c48dd1b..e107f8bda8d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107765.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107765.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C(O)=O)c1cccc(c1)C(=O)c2ccccc2 CH$IUPAC: InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19) CH$LINK: CAS 22071-15-4 CH$LINK: INCHIKEY DKYWVDODHFEZIM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107766.txt b/BAFG/MSBNK-BAFG-CSL2311107766.txt index 733e364d157..a01d5a65c31 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107766.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107766.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1ccc(O)c(c1)[N+]([O-])=O CH$IUPAC: InChI=1S/C6H6N2O3/c7-4-1-2-6(9)5(3-4)8(10)11/h1-3,9H,7H2 CH$LINK: CAS 119-34-6 CH$LINK: INCHIKEY WHODQVWERNSQEO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000141; Organic compounds; Benzenoids; Phenols; Nitrophenols AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107767.txt b/BAFG/MSBNK-BAFG-CSL2311107767.txt index 344306bf96e..534110285e5 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107767.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107767.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1ccc(O)c(c1)[N+]([O-])=O CH$IUPAC: InChI=1S/C6H6N2O3/c7-4-1-2-6(9)5(3-4)8(10)11/h1-3,9H,7H2 CH$LINK: CAS 119-34-6 CH$LINK: INCHIKEY WHODQVWERNSQEO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000141; Organic compounds; Benzenoids; Phenols; Nitrophenols AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107768.txt b/BAFG/MSBNK-BAFG-CSL2311107768.txt index 088f7b19511..8b280888a94 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107768.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107768.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1ccc(O)c(c1)[N+]([O-])=O CH$IUPAC: InChI=1S/C6H6N2O3/c7-4-1-2-6(9)5(3-4)8(10)11/h1-3,9H,7H2 CH$LINK: CAS 119-34-6 CH$LINK: INCHIKEY WHODQVWERNSQEO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000141; Organic compounds; Benzenoids; Phenols; Nitrophenols AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107769.txt b/BAFG/MSBNK-BAFG-CSL2311107769.txt index 057c6e75d86..fabe52bb4dd 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107769.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107769.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1ccc(O)c(c1)[N+]([O-])=O CH$IUPAC: InChI=1S/C6H6N2O3/c7-4-1-2-6(9)5(3-4)8(10)11/h1-3,9H,7H2 CH$LINK: CAS 119-34-6 CH$LINK: INCHIKEY WHODQVWERNSQEO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000141; Organic compounds; Benzenoids; Phenols; Nitrophenols AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107770.txt b/BAFG/MSBNK-BAFG-CSL2311107770.txt index f9c0c1e0022..3f757da0851 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107770.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107770.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1ccc(O)c(c1)[N+]([O-])=O CH$IUPAC: InChI=1S/C6H6N2O3/c7-4-1-2-6(9)5(3-4)8(10)11/h1-3,9H,7H2 CH$LINK: CAS 119-34-6 CH$LINK: INCHIKEY WHODQVWERNSQEO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000141; Organic compounds; Benzenoids; Phenols; Nitrophenols AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107771.txt b/BAFG/MSBNK-BAFG-CSL2311107771.txt index aea5ae00b04..b4204242e9d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107771.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107771.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1ccc(O)c(c1)[N+]([O-])=O CH$IUPAC: InChI=1S/C6H6N2O3/c7-4-1-2-6(9)5(3-4)8(10)11/h1-3,9H,7H2 CH$LINK: CAS 119-34-6 CH$LINK: INCHIKEY WHODQVWERNSQEO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000141; Organic compounds; Benzenoids; Phenols; Nitrophenols AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107772.txt b/BAFG/MSBNK-BAFG-CSL2311107772.txt index 2153449ea97..2948e1ba634 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107772.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107772.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1ccc(O)c(c1)[N+]([O-])=O CH$IUPAC: InChI=1S/C6H6N2O3/c7-4-1-2-6(9)5(3-4)8(10)11/h1-3,9H,7H2 CH$LINK: CAS 119-34-6 CH$LINK: INCHIKEY WHODQVWERNSQEO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000141; Organic compounds; Benzenoids; Phenols; Nitrophenols AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107773.txt b/BAFG/MSBNK-BAFG-CSL2311107773.txt index 4a81946c104..2cd5f58b1ca 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107773.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107773.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1ccc(O)c(c1)[N+]([O-])=O CH$IUPAC: InChI=1S/C6H6N2O3/c7-4-1-2-6(9)5(3-4)8(10)11/h1-3,9H,7H2 CH$LINK: CAS 119-34-6 CH$LINK: INCHIKEY WHODQVWERNSQEO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000141; Organic compounds; Benzenoids; Phenols; Nitrophenols AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107774.txt b/BAFG/MSBNK-BAFG-CSL2311107774.txt index 9fcda1cfb9f..a688b34f6a2 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107774.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107774.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1ccc(O)c(c1)[N+]([O-])=O CH$IUPAC: InChI=1S/C6H6N2O3/c7-4-1-2-6(9)5(3-4)8(10)11/h1-3,9H,7H2 CH$LINK: CAS 119-34-6 CH$LINK: INCHIKEY WHODQVWERNSQEO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000141; Organic compounds; Benzenoids; Phenols; Nitrophenols AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107775.txt b/BAFG/MSBNK-BAFG-CSL2311107775.txt index ccf0b6cada9..8e373c80121 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107775.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107775.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12CC[C@H]3[C@@H](CCC4=C3CCC(=O)C4)[C@@H]1CC[C@@]2(O)C#C CH$IUPAC: InChI=1S/C20H26O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,16-18,22H,4-12H2,2H3/t16-,17-,18+,19+,20+/m1/s1 CH$LINK: CAS 68-23-5 CH$LINK: INCHIKEY ICTXHFFSOAJUMG-SLHNCBLASA-N +CH$LINK: ChemOnt CHEMONTID:0001194; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Oxosteroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107776.txt b/BAFG/MSBNK-BAFG-CSL2311107776.txt index 1fda2ebc166..ba9affeaa3e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107776.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107776.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12CC[C@H]3[C@@H](CCC4=C3CCC(=O)C4)[C@@H]1CC[C@@]2(O)C#C CH$IUPAC: InChI=1S/C20H26O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,16-18,22H,4-12H2,2H3/t16-,17-,18+,19+,20+/m1/s1 CH$LINK: CAS 68-23-5 CH$LINK: INCHIKEY ICTXHFFSOAJUMG-SLHNCBLASA-N +CH$LINK: ChemOnt CHEMONTID:0001194; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Oxosteroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107777.txt b/BAFG/MSBNK-BAFG-CSL2311107777.txt index 019de2f513a..81cd4f495c8 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107777.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107777.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12CC[C@H]3[C@@H](CCC4=C3CCC(=O)C4)[C@@H]1CC[C@@]2(O)C#C CH$IUPAC: InChI=1S/C20H26O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,16-18,22H,4-12H2,2H3/t16-,17-,18+,19+,20+/m1/s1 CH$LINK: CAS 68-23-5 CH$LINK: INCHIKEY ICTXHFFSOAJUMG-SLHNCBLASA-N +CH$LINK: ChemOnt CHEMONTID:0001194; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Oxosteroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107778.txt b/BAFG/MSBNK-BAFG-CSL2311107778.txt index 576cfe4e17b..25974f9bc30 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107778.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107778.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12CC[C@H]3[C@@H](CCC4=C3CCC(=O)C4)[C@@H]1CC[C@@]2(O)C#C CH$IUPAC: InChI=1S/C20H26O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,16-18,22H,4-12H2,2H3/t16-,17-,18+,19+,20+/m1/s1 CH$LINK: CAS 68-23-5 CH$LINK: INCHIKEY ICTXHFFSOAJUMG-SLHNCBLASA-N +CH$LINK: ChemOnt CHEMONTID:0001194; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Oxosteroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107779.txt b/BAFG/MSBNK-BAFG-CSL2311107779.txt index 10ca4ecdb24..4d26294e843 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107779.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107779.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12CC[C@H]3[C@@H](CCC4=C3CCC(=O)C4)[C@@H]1CC[C@@]2(O)C#C CH$IUPAC: InChI=1S/C20H26O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,16-18,22H,4-12H2,2H3/t16-,17-,18+,19+,20+/m1/s1 CH$LINK: CAS 68-23-5 CH$LINK: INCHIKEY ICTXHFFSOAJUMG-SLHNCBLASA-N +CH$LINK: ChemOnt CHEMONTID:0001194; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Oxosteroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107780.txt b/BAFG/MSBNK-BAFG-CSL2311107780.txt index 2fd227f5ae6..e09ee74220e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107780.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107780.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12CC[C@H]3[C@@H](CCC4=C3CCC(=O)C4)[C@@H]1CC[C@@]2(O)C#C CH$IUPAC: InChI=1S/C20H26O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,16-18,22H,4-12H2,2H3/t16-,17-,18+,19+,20+/m1/s1 CH$LINK: CAS 68-23-5 CH$LINK: INCHIKEY ICTXHFFSOAJUMG-SLHNCBLASA-N +CH$LINK: ChemOnt CHEMONTID:0001194; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Oxosteroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107781.txt b/BAFG/MSBNK-BAFG-CSL2311107781.txt index 04e749d30b0..651014c6871 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107781.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107781.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12CC[C@H]3[C@@H](CCC4=C3CCC(=O)C4)[C@@H]1CC[C@@]2(O)C#C CH$IUPAC: InChI=1S/C20H26O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,16-18,22H,4-12H2,2H3/t16-,17-,18+,19+,20+/m1/s1 CH$LINK: CAS 68-23-5 CH$LINK: INCHIKEY ICTXHFFSOAJUMG-SLHNCBLASA-N +CH$LINK: ChemOnt CHEMONTID:0001194; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Oxosteroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107782.txt b/BAFG/MSBNK-BAFG-CSL2311107782.txt index dc504741a40..ff052fe917f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107782.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107782.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12CC[C@H]3[C@@H](CCC4=C3CCC(=O)C4)[C@@H]1CC[C@@]2(O)C#C CH$IUPAC: InChI=1S/C20H26O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,16-18,22H,4-12H2,2H3/t16-,17-,18+,19+,20+/m1/s1 CH$LINK: CAS 68-23-5 CH$LINK: INCHIKEY ICTXHFFSOAJUMG-SLHNCBLASA-N +CH$LINK: ChemOnt CHEMONTID:0001194; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Oxosteroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107783.txt b/BAFG/MSBNK-BAFG-CSL2311107783.txt index ac6002eb465..bcaeaf1b710 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107783.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107783.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12CC[C@H]3[C@@H](CCC4=C3CCC(=O)C4)[C@@H]1CC[C@@]2(O)C#C CH$IUPAC: InChI=1S/C20H26O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,16-18,22H,4-12H2,2H3/t16-,17-,18+,19+,20+/m1/s1 CH$LINK: CAS 68-23-5 CH$LINK: INCHIKEY ICTXHFFSOAJUMG-SLHNCBLASA-N +CH$LINK: ChemOnt CHEMONTID:0001194; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Oxosteroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107784.txt b/BAFG/MSBNK-BAFG-CSL2311107784.txt index 66fd1220f76..de7862f0b9f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107784.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107784.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12CC[C@H]3[C@@H](CCC4=C3CCC(=O)C4)[C@@H]1CC[C@@]2(O)C#C CH$IUPAC: InChI=1S/C20H26O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,16-18,22H,4-12H2,2H3/t16-,17-,18+,19+,20+/m1/s1 CH$LINK: CAS 68-23-5 CH$LINK: INCHIKEY ICTXHFFSOAJUMG-SLHNCBLASA-N +CH$LINK: ChemOnt CHEMONTID:0001194; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Oxosteroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107785.txt b/BAFG/MSBNK-BAFG-CSL2311107785.txt index 92d6383fa77..03c77609f1b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107785.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107785.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12CC[C@H]3[C@@H](CCC4=C3CCC(=O)C4)[C@@H]1CC[C@@]2(O)C#C CH$IUPAC: InChI=1S/C20H26O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,16-18,22H,4-12H2,2H3/t16-,17-,18+,19+,20+/m1/s1 CH$LINK: CAS 68-23-5 CH$LINK: INCHIKEY ICTXHFFSOAJUMG-SLHNCBLASA-N +CH$LINK: ChemOnt CHEMONTID:0001194; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Oxosteroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107786.txt b/BAFG/MSBNK-BAFG-CSL2311107786.txt index 9aa408bc29e..f1b8e35a62f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107786.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107786.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12CC[C@H]3[C@@H](CCC4=C3CCC(=O)C4)[C@@H]1CC[C@@]2(O)C#C CH$IUPAC: InChI=1S/C20H26O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,16-18,22H,4-12H2,2H3/t16-,17-,18+,19+,20+/m1/s1 CH$LINK: CAS 68-23-5 CH$LINK: INCHIKEY ICTXHFFSOAJUMG-SLHNCBLASA-N +CH$LINK: ChemOnt CHEMONTID:0001194; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Oxosteroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107787.txt b/BAFG/MSBNK-BAFG-CSL2311107787.txt index a1117f5bf3f..338aa0e1492 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107787.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107787.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12CC[C@H]3[C@@H](CCC4=C3CCC(=O)C4)[C@@H]1CC[C@@]2(O)C#C CH$IUPAC: InChI=1S/C20H26O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,16-18,22H,4-12H2,2H3/t16-,17-,18+,19+,20+/m1/s1 CH$LINK: CAS 68-23-5 CH$LINK: INCHIKEY ICTXHFFSOAJUMG-SLHNCBLASA-N +CH$LINK: ChemOnt CHEMONTID:0001194; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Oxosteroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107788.txt b/BAFG/MSBNK-BAFG-CSL2311107788.txt index 462b9de4a8a..8e5f9a779cc 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107788.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107788.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12CC[C@H]3[C@@H](CCC4=C3CCC(=O)C4)[C@@H]1CC[C@@]2(O)C#C CH$IUPAC: InChI=1S/C20H26O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,16-18,22H,4-12H2,2H3/t16-,17-,18+,19+,20+/m1/s1 CH$LINK: CAS 68-23-5 CH$LINK: INCHIKEY ICTXHFFSOAJUMG-SLHNCBLASA-N +CH$LINK: ChemOnt CHEMONTID:0001194; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Oxosteroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107789.txt b/BAFG/MSBNK-BAFG-CSL2311107789.txt index c603fc8d840..bca303bb075 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107789.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107789.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12CC[C@H]3[C@@H](CCC4=C3CCC(=O)C4)[C@@H]1CC[C@@]2(O)C#C CH$IUPAC: InChI=1S/C20H26O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,16-18,22H,4-12H2,2H3/t16-,17-,18+,19+,20+/m1/s1 CH$LINK: CAS 68-23-5 CH$LINK: INCHIKEY ICTXHFFSOAJUMG-SLHNCBLASA-N +CH$LINK: ChemOnt CHEMONTID:0001194; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Oxosteroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107790.txt b/BAFG/MSBNK-BAFG-CSL2311107790.txt index 82c29845c4d..7231c053682 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107790.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107790.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12CC[C@H]3[C@@H](CCC4=C3CCC(=O)C4)[C@@H]1CC[C@@]2(O)C#C CH$IUPAC: InChI=1S/C20H26O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,16-18,22H,4-12H2,2H3/t16-,17-,18+,19+,20+/m1/s1 CH$LINK: CAS 68-23-5 CH$LINK: INCHIKEY ICTXHFFSOAJUMG-SLHNCBLASA-N +CH$LINK: ChemOnt CHEMONTID:0001194; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Oxosteroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107791.txt b/BAFG/MSBNK-BAFG-CSL2311107791.txt index 0c2f7693536..9c7adbd2d84 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107791.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107791.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12CC[C@@H]3[C@H](CCc4cc(O)ccc34)[C@H]1C[C@@H](O)C2=O CH$IUPAC: InChI=1S/C18H22O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-16,19-20H,2,4,6-7,9H2,1H3/t13-,14-,15+,16+,18-/m0/s1 CH$LINK: CAS 566-76-7 CH$LINK: INCHIKEY WPOCIZJTELRQMF-UJHHCITNSA-N +CH$LINK: ChemOnt CHEMONTID:0001466; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Estrane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107792.txt b/BAFG/MSBNK-BAFG-CSL2311107792.txt index 319b265e5da..2f5b9cf4365 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107792.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107792.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12CC[C@@H]3[C@H](CCc4cc(O)ccc34)[C@H]1C[C@@H](O)C2=O CH$IUPAC: InChI=1S/C18H22O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-16,19-20H,2,4,6-7,9H2,1H3/t13-,14-,15+,16+,18-/m0/s1 CH$LINK: CAS 566-76-7 CH$LINK: INCHIKEY WPOCIZJTELRQMF-UJHHCITNSA-N +CH$LINK: ChemOnt CHEMONTID:0001466; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Estrane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107793.txt b/BAFG/MSBNK-BAFG-CSL2311107793.txt index 77a28081810..afc0a12de2a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107793.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107793.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12CC[C@@H]3[C@H](CCc4cc(O)ccc34)[C@H]1C[C@@H](O)C2=O CH$IUPAC: InChI=1S/C18H22O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-16,19-20H,2,4,6-7,9H2,1H3/t13-,14-,15+,16+,18-/m0/s1 CH$LINK: CAS 566-76-7 CH$LINK: INCHIKEY WPOCIZJTELRQMF-UJHHCITNSA-N +CH$LINK: ChemOnt CHEMONTID:0001466; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Estrane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107794.txt b/BAFG/MSBNK-BAFG-CSL2311107794.txt index 05add4e6b98..b5c54c062a7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107794.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107794.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12CC[C@@H]3[C@H](CCc4cc(O)ccc34)[C@H]1C[C@@H](O)C2=O CH$IUPAC: InChI=1S/C18H22O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-16,19-20H,2,4,6-7,9H2,1H3/t13-,14-,15+,16+,18-/m0/s1 CH$LINK: CAS 566-76-7 CH$LINK: INCHIKEY WPOCIZJTELRQMF-UJHHCITNSA-N +CH$LINK: ChemOnt CHEMONTID:0001466; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Estrane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107795.txt b/BAFG/MSBNK-BAFG-CSL2311107795.txt index bcd10d70c97..aa59b6da227 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107795.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107795.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12CC[C@@H]3[C@H](CCc4cc(O)ccc34)[C@H]1C[C@@H](O)C2=O CH$IUPAC: InChI=1S/C18H22O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-16,19-20H,2,4,6-7,9H2,1H3/t13-,14-,15+,16+,18-/m0/s1 CH$LINK: CAS 566-76-7 CH$LINK: INCHIKEY WPOCIZJTELRQMF-UJHHCITNSA-N +CH$LINK: ChemOnt CHEMONTID:0001466; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Estrane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107796.txt b/BAFG/MSBNK-BAFG-CSL2311107796.txt index c6c5b4b7c12..69c6a16b879 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107796.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107796.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12CC[C@@H]3[C@H](CCc4cc(O)ccc34)[C@H]1C[C@@H](O)C2=O CH$IUPAC: InChI=1S/C18H22O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-16,19-20H,2,4,6-7,9H2,1H3/t13-,14-,15+,16+,18-/m0/s1 CH$LINK: CAS 566-76-7 CH$LINK: INCHIKEY WPOCIZJTELRQMF-UJHHCITNSA-N +CH$LINK: ChemOnt CHEMONTID:0001466; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Estrane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107797.txt b/BAFG/MSBNK-BAFG-CSL2311107797.txt index 1320f9d7a5f..701804a11d6 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107797.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107797.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12CC[C@@H]3[C@H](CCc4cc(O)ccc34)[C@H]1C[C@@H](O)C2=O CH$IUPAC: InChI=1S/C18H22O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-16,19-20H,2,4,6-7,9H2,1H3/t13-,14-,15+,16+,18-/m0/s1 CH$LINK: CAS 566-76-7 CH$LINK: INCHIKEY WPOCIZJTELRQMF-UJHHCITNSA-N +CH$LINK: ChemOnt CHEMONTID:0001466; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Estrane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107798.txt b/BAFG/MSBNK-BAFG-CSL2311107798.txt index 44ffb0f77d0..ba307a3eed8 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107798.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107798.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12CC[C@@H]3[C@H](CCc4cc(O)ccc34)[C@H]1C[C@@H](O)C2=O CH$IUPAC: InChI=1S/C18H22O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-16,19-20H,2,4,6-7,9H2,1H3/t13-,14-,15+,16+,18-/m0/s1 CH$LINK: CAS 566-76-7 CH$LINK: INCHIKEY WPOCIZJTELRQMF-UJHHCITNSA-N +CH$LINK: ChemOnt CHEMONTID:0001466; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Estrane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107799.txt b/BAFG/MSBNK-BAFG-CSL2311107799.txt index 0901bb32ee8..4de5c68bb49 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107799.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107799.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12CC[C@@H]3[C@H](CCc4cc(O)ccc34)[C@H]1C[C@@H](O)C2=O CH$IUPAC: InChI=1S/C18H22O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-16,19-20H,2,4,6-7,9H2,1H3/t13-,14-,15+,16+,18-/m0/s1 CH$LINK: CAS 566-76-7 CH$LINK: INCHIKEY WPOCIZJTELRQMF-UJHHCITNSA-N +CH$LINK: ChemOnt CHEMONTID:0001466; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Estrane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107800.txt b/BAFG/MSBNK-BAFG-CSL2311107800.txt index acc4a55a7e1..c40255cdba5 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107800.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107800.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12CC[C@@H]3[C@H](CCc4cc(O)ccc34)[C@H]1C[C@@H](O)C2=O CH$IUPAC: InChI=1S/C18H22O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-16,19-20H,2,4,6-7,9H2,1H3/t13-,14-,15+,16+,18-/m0/s1 CH$LINK: CAS 566-76-7 CH$LINK: INCHIKEY WPOCIZJTELRQMF-UJHHCITNSA-N +CH$LINK: ChemOnt CHEMONTID:0001466; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Estrane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107801.txt b/BAFG/MSBNK-BAFG-CSL2311107801.txt index b2b7ea78f2b..3f70e1a7563 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107801.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107801.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12CC[C@@H]3[C@H](CCc4cc(O)ccc34)[C@H]1C[C@@H](O)C2=O CH$IUPAC: InChI=1S/C18H22O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-16,19-20H,2,4,6-7,9H2,1H3/t13-,14-,15+,16+,18-/m0/s1 CH$LINK: CAS 566-76-7 CH$LINK: INCHIKEY WPOCIZJTELRQMF-UJHHCITNSA-N +CH$LINK: ChemOnt CHEMONTID:0001466; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Estrane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107802.txt b/BAFG/MSBNK-BAFG-CSL2311107802.txt index cffac81540e..905a7c22a45 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107802.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107802.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12CC[C@@H]3[C@H](CCc4cc(O)ccc34)[C@H]1C[C@@H](O)C2=O CH$IUPAC: InChI=1S/C18H22O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-16,19-20H,2,4,6-7,9H2,1H3/t13-,14-,15+,16+,18-/m0/s1 CH$LINK: CAS 566-76-7 CH$LINK: INCHIKEY WPOCIZJTELRQMF-UJHHCITNSA-N +CH$LINK: ChemOnt CHEMONTID:0001466; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Estrane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107803.txt b/BAFG/MSBNK-BAFG-CSL2311107803.txt index c7788f071a7..d7846859c48 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107803.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107803.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12CC[C@@H]3[C@H](CCc4cc(O)ccc34)[C@H]1C[C@@H](O)C2=O CH$IUPAC: InChI=1S/C18H22O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-16,19-20H,2,4,6-7,9H2,1H3/t13-,14-,15+,16+,18-/m0/s1 CH$LINK: CAS 566-76-7 CH$LINK: INCHIKEY WPOCIZJTELRQMF-UJHHCITNSA-N +CH$LINK: ChemOnt CHEMONTID:0001466; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Estrane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107804.txt b/BAFG/MSBNK-BAFG-CSL2311107804.txt index 9f6be87ff5d..7a7b3749d3b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107804.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107804.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12CC[C@@H]3[C@H](CCc4cc(O)ccc34)[C@H]1C[C@@H](O)C2=O CH$IUPAC: InChI=1S/C18H22O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-16,19-20H,2,4,6-7,9H2,1H3/t13-,14-,15+,16+,18-/m0/s1 CH$LINK: CAS 566-76-7 CH$LINK: INCHIKEY WPOCIZJTELRQMF-UJHHCITNSA-N +CH$LINK: ChemOnt CHEMONTID:0001466; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Estrane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107805.txt b/BAFG/MSBNK-BAFG-CSL2311107805.txt index 277be788666..24405041f1a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107805.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107805.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12CC[C@@H]3[C@H](CCc4cc(O)ccc34)[C@H]1C[C@@H](O)C2=O CH$IUPAC: InChI=1S/C18H22O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-16,19-20H,2,4,6-7,9H2,1H3/t13-,14-,15+,16+,18-/m0/s1 CH$LINK: CAS 566-76-7 CH$LINK: INCHIKEY WPOCIZJTELRQMF-UJHHCITNSA-N +CH$LINK: ChemOnt CHEMONTID:0001466; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Estrane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107806.txt b/BAFG/MSBNK-BAFG-CSL2311107806.txt index 894f80d6b68..c6f40a9d47b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107806.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107806.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12CC[C@@H]3[C@H](CCc4cc(O)ccc34)[C@H]1C[C@@H](O)C2=O CH$IUPAC: InChI=1S/C18H22O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-16,19-20H,2,4,6-7,9H2,1H3/t13-,14-,15+,16+,18-/m0/s1 CH$LINK: CAS 566-76-7 CH$LINK: INCHIKEY WPOCIZJTELRQMF-UJHHCITNSA-N +CH$LINK: ChemOnt CHEMONTID:0001466; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Estrane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107807.txt b/BAFG/MSBNK-BAFG-CSL2311107807.txt index 94ff526f085..87d9de5eb4c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107807.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107807.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1ccc(N)cc1N CH$IUPAC: InChI=1S/C7H10N2/c1-5-2-3-6(8)4-7(5)9/h2-4H,8-9H2,1H3 CH$LINK: CAS 95-80-7 CH$LINK: INCHIKEY VOZKAJLKRJDJLL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001091; Organic compounds; Benzenoids; Benzene and substituted derivatives; Toluenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107808.txt b/BAFG/MSBNK-BAFG-CSL2311107808.txt index 4ea5315440d..1f61ab93517 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107808.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107808.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1ccc(N)cc1N CH$IUPAC: InChI=1S/C7H10N2/c1-5-2-3-6(8)4-7(5)9/h2-4H,8-9H2,1H3 CH$LINK: CAS 95-80-7 CH$LINK: INCHIKEY VOZKAJLKRJDJLL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001091; Organic compounds; Benzenoids; Benzene and substituted derivatives; Toluenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107809.txt b/BAFG/MSBNK-BAFG-CSL2311107809.txt index 464f345d585..33831d3245b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107809.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107809.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1ccc(N)cc1N CH$IUPAC: InChI=1S/C7H10N2/c1-5-2-3-6(8)4-7(5)9/h2-4H,8-9H2,1H3 CH$LINK: CAS 95-80-7 CH$LINK: INCHIKEY VOZKAJLKRJDJLL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001091; Organic compounds; Benzenoids; Benzene and substituted derivatives; Toluenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107810.txt b/BAFG/MSBNK-BAFG-CSL2311107810.txt index 578a4d68cfc..d18917d9e15 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107810.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107810.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1ccc(N)cc1N CH$IUPAC: InChI=1S/C7H10N2/c1-5-2-3-6(8)4-7(5)9/h2-4H,8-9H2,1H3 CH$LINK: CAS 95-80-7 CH$LINK: INCHIKEY VOZKAJLKRJDJLL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001091; Organic compounds; Benzenoids; Benzene and substituted derivatives; Toluenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107811.txt b/BAFG/MSBNK-BAFG-CSL2311107811.txt index 70786dafb2a..36b1b2fb728 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107811.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107811.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1ccc(N)cc1N CH$IUPAC: InChI=1S/C7H10N2/c1-5-2-3-6(8)4-7(5)9/h2-4H,8-9H2,1H3 CH$LINK: CAS 95-80-7 CH$LINK: INCHIKEY VOZKAJLKRJDJLL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001091; Organic compounds; Benzenoids; Benzene and substituted derivatives; Toluenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107812.txt b/BAFG/MSBNK-BAFG-CSL2311107812.txt index 896d8ceb651..3708260c6ee 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107812.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107812.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1ccc(N)cc1N CH$IUPAC: InChI=1S/C7H10N2/c1-5-2-3-6(8)4-7(5)9/h2-4H,8-9H2,1H3 CH$LINK: CAS 95-80-7 CH$LINK: INCHIKEY VOZKAJLKRJDJLL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001091; Organic compounds; Benzenoids; Benzene and substituted derivatives; Toluenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107813.txt b/BAFG/MSBNK-BAFG-CSL2311107813.txt index 43df2aac166..4c58b9d6a2e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107813.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107813.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1ccc(N)cc1N CH$IUPAC: InChI=1S/C7H10N2/c1-5-2-3-6(8)4-7(5)9/h2-4H,8-9H2,1H3 CH$LINK: CAS 95-80-7 CH$LINK: INCHIKEY VOZKAJLKRJDJLL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001091; Organic compounds; Benzenoids; Benzene and substituted derivatives; Toluenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107814.txt b/BAFG/MSBNK-BAFG-CSL2311107814.txt index b9efc3d6866..7f133366619 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107814.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107814.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1ccc(N)cc1N CH$IUPAC: InChI=1S/C7H10N2/c1-5-2-3-6(8)4-7(5)9/h2-4H,8-9H2,1H3 CH$LINK: CAS 95-80-7 CH$LINK: INCHIKEY VOZKAJLKRJDJLL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001091; Organic compounds; Benzenoids; Benzene and substituted derivatives; Toluenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107815.txt b/BAFG/MSBNK-BAFG-CSL2311107815.txt index 19da8b8289e..29f00af7398 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107815.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107815.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN1CCCC1CNC(=O)c2cc(c(N)cc2OC)[S](=O)(=O)CC CH$IUPAC: InChI=1S/C17H27N3O4S/c1-4-20-8-6-7-12(20)11-19-17(21)13-9-16(25(22,23)5-2)14(18)10-15(13)24-3/h9-10,12H,4-8,11,18H2,1-3H3,(H,19,21) CH$LINK: CAS 71675-85-9 CH$LINK: INCHIKEY NTJOBXMMWNYJFB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107816.txt b/BAFG/MSBNK-BAFG-CSL2311107816.txt index 9dabf932c0e..0b9afc5f922 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107816.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107816.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN1CCCC1CNC(=O)c2cc(c(N)cc2OC)[S](=O)(=O)CC CH$IUPAC: InChI=1S/C17H27N3O4S/c1-4-20-8-6-7-12(20)11-19-17(21)13-9-16(25(22,23)5-2)14(18)10-15(13)24-3/h9-10,12H,4-8,11,18H2,1-3H3,(H,19,21) CH$LINK: CAS 71675-85-9 CH$LINK: INCHIKEY NTJOBXMMWNYJFB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107817.txt b/BAFG/MSBNK-BAFG-CSL2311107817.txt index 2c7ea3dafc5..61a8101579e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107817.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107817.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN1CCCC1CNC(=O)c2cc(c(N)cc2OC)[S](=O)(=O)CC CH$IUPAC: InChI=1S/C17H27N3O4S/c1-4-20-8-6-7-12(20)11-19-17(21)13-9-16(25(22,23)5-2)14(18)10-15(13)24-3/h9-10,12H,4-8,11,18H2,1-3H3,(H,19,21) CH$LINK: CAS 71675-85-9 CH$LINK: INCHIKEY NTJOBXMMWNYJFB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107818.txt b/BAFG/MSBNK-BAFG-CSL2311107818.txt index 002ba04c106..e55c9888986 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107818.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107818.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN1CCCC1CNC(=O)c2cc(c(N)cc2OC)[S](=O)(=O)CC CH$IUPAC: InChI=1S/C17H27N3O4S/c1-4-20-8-6-7-12(20)11-19-17(21)13-9-16(25(22,23)5-2)14(18)10-15(13)24-3/h9-10,12H,4-8,11,18H2,1-3H3,(H,19,21) CH$LINK: CAS 71675-85-9 CH$LINK: INCHIKEY NTJOBXMMWNYJFB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107819.txt b/BAFG/MSBNK-BAFG-CSL2311107819.txt index abb5ac458da..cc61179a32b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107819.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107819.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN1CCCC1CNC(=O)c2cc(c(N)cc2OC)[S](=O)(=O)CC CH$IUPAC: InChI=1S/C17H27N3O4S/c1-4-20-8-6-7-12(20)11-19-17(21)13-9-16(25(22,23)5-2)14(18)10-15(13)24-3/h9-10,12H,4-8,11,18H2,1-3H3,(H,19,21) CH$LINK: CAS 71675-85-9 CH$LINK: INCHIKEY NTJOBXMMWNYJFB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107820.txt b/BAFG/MSBNK-BAFG-CSL2311107820.txt index 00ad8d10f0f..cc5a56baa6a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107820.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107820.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN1CCCC1CNC(=O)c2cc(c(N)cc2OC)[S](=O)(=O)CC CH$IUPAC: InChI=1S/C17H27N3O4S/c1-4-20-8-6-7-12(20)11-19-17(21)13-9-16(25(22,23)5-2)14(18)10-15(13)24-3/h9-10,12H,4-8,11,18H2,1-3H3,(H,19,21) CH$LINK: CAS 71675-85-9 CH$LINK: INCHIKEY NTJOBXMMWNYJFB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107821.txt b/BAFG/MSBNK-BAFG-CSL2311107821.txt index 8b9af123eb1..9124c6f0d82 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107821.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107821.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN1CCCC1CNC(=O)c2cc(c(N)cc2OC)[S](=O)(=O)CC CH$IUPAC: InChI=1S/C17H27N3O4S/c1-4-20-8-6-7-12(20)11-19-17(21)13-9-16(25(22,23)5-2)14(18)10-15(13)24-3/h9-10,12H,4-8,11,18H2,1-3H3,(H,19,21) CH$LINK: CAS 71675-85-9 CH$LINK: INCHIKEY NTJOBXMMWNYJFB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107822.txt b/BAFG/MSBNK-BAFG-CSL2311107822.txt index 7cf8726e8de..b25176b354b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107822.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107822.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN1CCCC1CNC(=O)c2cc(c(N)cc2OC)[S](=O)(=O)CC CH$IUPAC: InChI=1S/C17H27N3O4S/c1-4-20-8-6-7-12(20)11-19-17(21)13-9-16(25(22,23)5-2)14(18)10-15(13)24-3/h9-10,12H,4-8,11,18H2,1-3H3,(H,19,21) CH$LINK: CAS 71675-85-9 CH$LINK: INCHIKEY NTJOBXMMWNYJFB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107823.txt b/BAFG/MSBNK-BAFG-CSL2311107823.txt index f2ef907343a..6f374411fa2 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107823.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107823.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN1CCCC1CNC(=O)c2cc(c(N)cc2OC)[S](=O)(=O)CC CH$IUPAC: InChI=1S/C17H27N3O4S/c1-4-20-8-6-7-12(20)11-19-17(21)13-9-16(25(22,23)5-2)14(18)10-15(13)24-3/h9-10,12H,4-8,11,18H2,1-3H3,(H,19,21) CH$LINK: CAS 71675-85-9 CH$LINK: INCHIKEY NTJOBXMMWNYJFB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107824.txt b/BAFG/MSBNK-BAFG-CSL2311107824.txt index 6b58fbf80bb..1c23d2b62aa 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107824.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107824.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN1CCCC1CNC(=O)c2cc(c(N)cc2OC)[S](=O)(=O)CC CH$IUPAC: InChI=1S/C17H27N3O4S/c1-4-20-8-6-7-12(20)11-19-17(21)13-9-16(25(22,23)5-2)14(18)10-15(13)24-3/h9-10,12H,4-8,11,18H2,1-3H3,(H,19,21) CH$LINK: CAS 71675-85-9 CH$LINK: INCHIKEY NTJOBXMMWNYJFB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107825.txt b/BAFG/MSBNK-BAFG-CSL2311107825.txt index edbcefae8b4..a638a93910a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107825.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107825.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN1CCCC1CNC(=O)c2cc(c(N)cc2OC)[S](=O)(=O)CC CH$IUPAC: InChI=1S/C17H27N3O4S/c1-4-20-8-6-7-12(20)11-19-17(21)13-9-16(25(22,23)5-2)14(18)10-15(13)24-3/h9-10,12H,4-8,11,18H2,1-3H3,(H,19,21) CH$LINK: CAS 71675-85-9 CH$LINK: INCHIKEY NTJOBXMMWNYJFB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107826.txt b/BAFG/MSBNK-BAFG-CSL2311107826.txt index 2e1d4680ce7..e9992725c7a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107826.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107826.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN1CCCC1CNC(=O)c2cc(c(N)cc2OC)[S](=O)(=O)CC CH$IUPAC: InChI=1S/C17H27N3O4S/c1-4-20-8-6-7-12(20)11-19-17(21)13-9-16(25(22,23)5-2)14(18)10-15(13)24-3/h9-10,12H,4-8,11,18H2,1-3H3,(H,19,21) CH$LINK: CAS 71675-85-9 CH$LINK: INCHIKEY NTJOBXMMWNYJFB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107827.txt b/BAFG/MSBNK-BAFG-CSL2311107827.txt index 5f723c0e9de..103f1e23806 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107827.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107827.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN1CCCC1CNC(=O)c2cc(c(N)cc2OC)[S](=O)(=O)CC CH$IUPAC: InChI=1S/C17H27N3O4S/c1-4-20-8-6-7-12(20)11-19-17(21)13-9-16(25(22,23)5-2)14(18)10-15(13)24-3/h9-10,12H,4-8,11,18H2,1-3H3,(H,19,21) CH$LINK: CAS 71675-85-9 CH$LINK: INCHIKEY NTJOBXMMWNYJFB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107828.txt b/BAFG/MSBNK-BAFG-CSL2311107828.txt index ac30c380ccf..b6cfbeeb9bb 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107828.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107828.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN1CCCC1CNC(=O)c2cc(c(N)cc2OC)[S](=O)(=O)CC CH$IUPAC: InChI=1S/C17H27N3O4S/c1-4-20-8-6-7-12(20)11-19-17(21)13-9-16(25(22,23)5-2)14(18)10-15(13)24-3/h9-10,12H,4-8,11,18H2,1-3H3,(H,19,21) CH$LINK: CAS 71675-85-9 CH$LINK: INCHIKEY NTJOBXMMWNYJFB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107829.txt b/BAFG/MSBNK-BAFG-CSL2311107829.txt index 67ca04bd815..052e1a9a504 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107829.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107829.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN1CCCC1CNC(=O)c2cc(c(N)cc2OC)[S](=O)(=O)CC CH$IUPAC: InChI=1S/C17H27N3O4S/c1-4-20-8-6-7-12(20)11-19-17(21)13-9-16(25(22,23)5-2)14(18)10-15(13)24-3/h9-10,12H,4-8,11,18H2,1-3H3,(H,19,21) CH$LINK: CAS 71675-85-9 CH$LINK: INCHIKEY NTJOBXMMWNYJFB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107830.txt b/BAFG/MSBNK-BAFG-CSL2311107830.txt index 7668342812f..fb7d18425c8 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107830.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107830.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN1CCCC1CNC(=O)c2cc(c(N)cc2OC)[S](=O)(=O)CC CH$IUPAC: InChI=1S/C17H27N3O4S/c1-4-20-8-6-7-12(20)11-19-17(21)13-9-16(25(22,23)5-2)14(18)10-15(13)24-3/h9-10,12H,4-8,11,18H2,1-3H3,(H,19,21) CH$LINK: CAS 71675-85-9 CH$LINK: INCHIKEY NTJOBXMMWNYJFB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107831.txt b/BAFG/MSBNK-BAFG-CSL2311107831.txt index ced7779b193..eaebcca26e1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107831.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107831.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1nc(NC2CC2)c3ncn([C@@H]4C[C@H](CO)C=C4)c3n1 CH$IUPAC: InChI=1S/C14H18N6O/c15-14-18-12(17-9-2-3-9)11-13(19-14)20(7-16-11)10-4-1-8(5-10)6-21/h1,4,7-10,21H,2-3,5-6H2,(H3,15,17,18,19)/t8-,10+/m1/s1 CH$LINK: CAS 136470-78-5 CH$LINK: INCHIKEY MCGSCOLBFJQGHM-SCZZXKLOSA-N +CH$LINK: ChemOnt CHEMONTID:0003738; Organic compounds; Nucleosides, nucleotides, and analogues; Nucleoside and nucleotide analogues; Cyclopentyl nucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107832.txt b/BAFG/MSBNK-BAFG-CSL2311107832.txt index d3c642a6dd1..7a75b66e502 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107832.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107832.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1nc(NC2CC2)c3ncn([C@@H]4C[C@H](CO)C=C4)c3n1 CH$IUPAC: InChI=1S/C14H18N6O/c15-14-18-12(17-9-2-3-9)11-13(19-14)20(7-16-11)10-4-1-8(5-10)6-21/h1,4,7-10,21H,2-3,5-6H2,(H3,15,17,18,19)/t8-,10+/m1/s1 CH$LINK: CAS 136470-78-5 CH$LINK: INCHIKEY MCGSCOLBFJQGHM-SCZZXKLOSA-N +CH$LINK: ChemOnt CHEMONTID:0003738; Organic compounds; Nucleosides, nucleotides, and analogues; Nucleoside and nucleotide analogues; Cyclopentyl nucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107833.txt b/BAFG/MSBNK-BAFG-CSL2311107833.txt index 3678660f07d..77b04826615 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107833.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107833.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1nc(NC2CC2)c3ncn([C@@H]4C[C@H](CO)C=C4)c3n1 CH$IUPAC: InChI=1S/C14H18N6O/c15-14-18-12(17-9-2-3-9)11-13(19-14)20(7-16-11)10-4-1-8(5-10)6-21/h1,4,7-10,21H,2-3,5-6H2,(H3,15,17,18,19)/t8-,10+/m1/s1 CH$LINK: CAS 136470-78-5 CH$LINK: INCHIKEY MCGSCOLBFJQGHM-SCZZXKLOSA-N +CH$LINK: ChemOnt CHEMONTID:0003738; Organic compounds; Nucleosides, nucleotides, and analogues; Nucleoside and nucleotide analogues; Cyclopentyl nucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107834.txt b/BAFG/MSBNK-BAFG-CSL2311107834.txt index 1fffacbebe2..6df69d7cbc6 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107834.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107834.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1nc(NC2CC2)c3ncn([C@@H]4C[C@H](CO)C=C4)c3n1 CH$IUPAC: InChI=1S/C14H18N6O/c15-14-18-12(17-9-2-3-9)11-13(19-14)20(7-16-11)10-4-1-8(5-10)6-21/h1,4,7-10,21H,2-3,5-6H2,(H3,15,17,18,19)/t8-,10+/m1/s1 CH$LINK: CAS 136470-78-5 CH$LINK: INCHIKEY MCGSCOLBFJQGHM-SCZZXKLOSA-N +CH$LINK: ChemOnt CHEMONTID:0003738; Organic compounds; Nucleosides, nucleotides, and analogues; Nucleoside and nucleotide analogues; Cyclopentyl nucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107835.txt b/BAFG/MSBNK-BAFG-CSL2311107835.txt index 9594633483c..710a3ba1ce5 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107835.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107835.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1nc(NC2CC2)c3ncn([C@@H]4C[C@H](CO)C=C4)c3n1 CH$IUPAC: InChI=1S/C14H18N6O/c15-14-18-12(17-9-2-3-9)11-13(19-14)20(7-16-11)10-4-1-8(5-10)6-21/h1,4,7-10,21H,2-3,5-6H2,(H3,15,17,18,19)/t8-,10+/m1/s1 CH$LINK: CAS 136470-78-5 CH$LINK: INCHIKEY MCGSCOLBFJQGHM-SCZZXKLOSA-N +CH$LINK: ChemOnt CHEMONTID:0003738; Organic compounds; Nucleosides, nucleotides, and analogues; Nucleoside and nucleotide analogues; Cyclopentyl nucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107836.txt b/BAFG/MSBNK-BAFG-CSL2311107836.txt index 83a2bf0a9f7..746b95f050a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107836.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107836.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1nc(NC2CC2)c3ncn([C@@H]4C[C@H](CO)C=C4)c3n1 CH$IUPAC: InChI=1S/C14H18N6O/c15-14-18-12(17-9-2-3-9)11-13(19-14)20(7-16-11)10-4-1-8(5-10)6-21/h1,4,7-10,21H,2-3,5-6H2,(H3,15,17,18,19)/t8-,10+/m1/s1 CH$LINK: CAS 136470-78-5 CH$LINK: INCHIKEY MCGSCOLBFJQGHM-SCZZXKLOSA-N +CH$LINK: ChemOnt CHEMONTID:0003738; Organic compounds; Nucleosides, nucleotides, and analogues; Nucleoside and nucleotide analogues; Cyclopentyl nucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107837.txt b/BAFG/MSBNK-BAFG-CSL2311107837.txt index 74007cbffb0..05d7f6e497e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107837.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107837.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1nc(NC2CC2)c3ncn([C@@H]4C[C@H](CO)C=C4)c3n1 CH$IUPAC: InChI=1S/C14H18N6O/c15-14-18-12(17-9-2-3-9)11-13(19-14)20(7-16-11)10-4-1-8(5-10)6-21/h1,4,7-10,21H,2-3,5-6H2,(H3,15,17,18,19)/t8-,10+/m1/s1 CH$LINK: CAS 136470-78-5 CH$LINK: INCHIKEY MCGSCOLBFJQGHM-SCZZXKLOSA-N +CH$LINK: ChemOnt CHEMONTID:0003738; Organic compounds; Nucleosides, nucleotides, and analogues; Nucleoside and nucleotide analogues; Cyclopentyl nucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107838.txt b/BAFG/MSBNK-BAFG-CSL2311107838.txt index 1930fad61c6..3ac387afdf6 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107838.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107838.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1nc(NC2CC2)c3ncn([C@@H]4C[C@H](CO)C=C4)c3n1 CH$IUPAC: InChI=1S/C14H18N6O/c15-14-18-12(17-9-2-3-9)11-13(19-14)20(7-16-11)10-4-1-8(5-10)6-21/h1,4,7-10,21H,2-3,5-6H2,(H3,15,17,18,19)/t8-,10+/m1/s1 CH$LINK: CAS 136470-78-5 CH$LINK: INCHIKEY MCGSCOLBFJQGHM-SCZZXKLOSA-N +CH$LINK: ChemOnt CHEMONTID:0003738; Organic compounds; Nucleosides, nucleotides, and analogues; Nucleoside and nucleotide analogues; Cyclopentyl nucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107839.txt b/BAFG/MSBNK-BAFG-CSL2311107839.txt index f3d453bb09f..23eef81e351 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107839.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107839.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1nc(NC2CC2)c3ncn([C@@H]4C[C@H](CO)C=C4)c3n1 CH$IUPAC: InChI=1S/C14H18N6O/c15-14-18-12(17-9-2-3-9)11-13(19-14)20(7-16-11)10-4-1-8(5-10)6-21/h1,4,7-10,21H,2-3,5-6H2,(H3,15,17,18,19)/t8-,10+/m1/s1 CH$LINK: CAS 136470-78-5 CH$LINK: INCHIKEY MCGSCOLBFJQGHM-SCZZXKLOSA-N +CH$LINK: ChemOnt CHEMONTID:0003738; Organic compounds; Nucleosides, nucleotides, and analogues; Nucleoside and nucleotide analogues; Cyclopentyl nucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107840.txt b/BAFG/MSBNK-BAFG-CSL2311107840.txt index fe84f323d15..2ee1398a5c8 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107840.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107840.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1nc(NC2CC2)c3ncn([C@@H]4C[C@H](CO)C=C4)c3n1 CH$IUPAC: InChI=1S/C14H18N6O/c15-14-18-12(17-9-2-3-9)11-13(19-14)20(7-16-11)10-4-1-8(5-10)6-21/h1,4,7-10,21H,2-3,5-6H2,(H3,15,17,18,19)/t8-,10+/m1/s1 CH$LINK: CAS 136470-78-5 CH$LINK: INCHIKEY MCGSCOLBFJQGHM-SCZZXKLOSA-N +CH$LINK: ChemOnt CHEMONTID:0003738; Organic compounds; Nucleosides, nucleotides, and analogues; Nucleoside and nucleotide analogues; Cyclopentyl nucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107841.txt b/BAFG/MSBNK-BAFG-CSL2311107841.txt index c54d2f73c8a..9dc1b2d8e22 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107841.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107841.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1nc(NC2CC2)c3ncn([C@@H]4C[C@H](CO)C=C4)c3n1 CH$IUPAC: InChI=1S/C14H18N6O/c15-14-18-12(17-9-2-3-9)11-13(19-14)20(7-16-11)10-4-1-8(5-10)6-21/h1,4,7-10,21H,2-3,5-6H2,(H3,15,17,18,19)/t8-,10+/m1/s1 CH$LINK: CAS 136470-78-5 CH$LINK: INCHIKEY MCGSCOLBFJQGHM-SCZZXKLOSA-N +CH$LINK: ChemOnt CHEMONTID:0003738; Organic compounds; Nucleosides, nucleotides, and analogues; Nucleoside and nucleotide analogues; Cyclopentyl nucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107842.txt b/BAFG/MSBNK-BAFG-CSL2311107842.txt index a6412c8c852..4d7f49856e6 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107842.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107842.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1nc(NC2CC2)c3ncn([C@@H]4C[C@H](CO)C=C4)c3n1 CH$IUPAC: InChI=1S/C14H18N6O/c15-14-18-12(17-9-2-3-9)11-13(19-14)20(7-16-11)10-4-1-8(5-10)6-21/h1,4,7-10,21H,2-3,5-6H2,(H3,15,17,18,19)/t8-,10+/m1/s1 CH$LINK: CAS 136470-78-5 CH$LINK: INCHIKEY MCGSCOLBFJQGHM-SCZZXKLOSA-N +CH$LINK: ChemOnt CHEMONTID:0003738; Organic compounds; Nucleosides, nucleotides, and analogues; Nucleoside and nucleotide analogues; Cyclopentyl nucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107843.txt b/BAFG/MSBNK-BAFG-CSL2311107843.txt index 621038da407..91d8f3e299e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107843.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107843.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1nc(NC2CC2)c3ncn([C@@H]4C[C@H](CO)C=C4)c3n1 CH$IUPAC: InChI=1S/C14H18N6O/c15-14-18-12(17-9-2-3-9)11-13(19-14)20(7-16-11)10-4-1-8(5-10)6-21/h1,4,7-10,21H,2-3,5-6H2,(H3,15,17,18,19)/t8-,10+/m1/s1 CH$LINK: CAS 136470-78-5 CH$LINK: INCHIKEY MCGSCOLBFJQGHM-SCZZXKLOSA-N +CH$LINK: ChemOnt CHEMONTID:0003738; Organic compounds; Nucleosides, nucleotides, and analogues; Nucleoside and nucleotide analogues; Cyclopentyl nucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107844.txt b/BAFG/MSBNK-BAFG-CSL2311107844.txt index 840c29cfa80..3bb2348444d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107844.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107844.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1nc(NC2CC2)c3ncn([C@@H]4C[C@H](CO)C=C4)c3n1 CH$IUPAC: InChI=1S/C14H18N6O/c15-14-18-12(17-9-2-3-9)11-13(19-14)20(7-16-11)10-4-1-8(5-10)6-21/h1,4,7-10,21H,2-3,5-6H2,(H3,15,17,18,19)/t8-,10+/m1/s1 CH$LINK: CAS 136470-78-5 CH$LINK: INCHIKEY MCGSCOLBFJQGHM-SCZZXKLOSA-N +CH$LINK: ChemOnt CHEMONTID:0003738; Organic compounds; Nucleosides, nucleotides, and analogues; Nucleoside and nucleotide analogues; Cyclopentyl nucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107845.txt b/BAFG/MSBNK-BAFG-CSL2311107845.txt index 1e3d22ff20b..bb9db983a19 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107845.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107845.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1nc(NC2CC2)c3ncn([C@@H]4C[C@H](CO)C=C4)c3n1 CH$IUPAC: InChI=1S/C14H18N6O/c15-14-18-12(17-9-2-3-9)11-13(19-14)20(7-16-11)10-4-1-8(5-10)6-21/h1,4,7-10,21H,2-3,5-6H2,(H3,15,17,18,19)/t8-,10+/m1/s1 CH$LINK: CAS 136470-78-5 CH$LINK: INCHIKEY MCGSCOLBFJQGHM-SCZZXKLOSA-N +CH$LINK: ChemOnt CHEMONTID:0003738; Organic compounds; Nucleosides, nucleotides, and analogues; Nucleoside and nucleotide analogues; Cyclopentyl nucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107846.txt b/BAFG/MSBNK-BAFG-CSL2311107846.txt index c9a48696f78..3d484ec3ee3 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107846.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107846.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1nc(NC2CC2)c3ncn([C@@H]4C[C@H](CO)C=C4)c3n1 CH$IUPAC: InChI=1S/C14H18N6O/c15-14-18-12(17-9-2-3-9)11-13(19-14)20(7-16-11)10-4-1-8(5-10)6-21/h1,4,7-10,21H,2-3,5-6H2,(H3,15,17,18,19)/t8-,10+/m1/s1 CH$LINK: CAS 136470-78-5 CH$LINK: INCHIKEY MCGSCOLBFJQGHM-SCZZXKLOSA-N +CH$LINK: ChemOnt CHEMONTID:0003738; Organic compounds; Nucleosides, nucleotides, and analogues; Nucleoside and nucleotide analogues; Cyclopentyl nucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107847.txt b/BAFG/MSBNK-BAFG-CSL2311107847.txt index acbd679dc38..7d746152912 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107847.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107847.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C CH$IUPAC: InChI=1S/C21H30O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h12,16-18,24H,4-11H2,1-3H3/t16-,17+,18+,19+,20+,21+/m1/s1 CH$LINK: CAS 68-96-2 CH$LINK: INCHIKEY DBPWSSGDRRHUNT-CEGNMAFCSA-N +CH$LINK: ChemOnt CHEMONTID:0003569; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Pregnane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107848.txt b/BAFG/MSBNK-BAFG-CSL2311107848.txt index 8a607181148..efa0e8af998 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107848.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107848.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C CH$IUPAC: InChI=1S/C21H30O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h12,16-18,24H,4-11H2,1-3H3/t16-,17+,18+,19+,20+,21+/m1/s1 CH$LINK: CAS 68-96-2 CH$LINK: INCHIKEY DBPWSSGDRRHUNT-CEGNMAFCSA-N +CH$LINK: ChemOnt CHEMONTID:0003569; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Pregnane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107849.txt b/BAFG/MSBNK-BAFG-CSL2311107849.txt index 2c06f34fb88..19c1c4f1cbb 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107849.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107849.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C CH$IUPAC: InChI=1S/C21H30O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h12,16-18,24H,4-11H2,1-3H3/t16-,17+,18+,19+,20+,21+/m1/s1 CH$LINK: CAS 68-96-2 CH$LINK: INCHIKEY DBPWSSGDRRHUNT-CEGNMAFCSA-N +CH$LINK: ChemOnt CHEMONTID:0003569; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Pregnane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107850.txt b/BAFG/MSBNK-BAFG-CSL2311107850.txt index fc18f810bb8..5b4c1c48d49 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107850.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107850.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C CH$IUPAC: InChI=1S/C21H30O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h12,16-18,24H,4-11H2,1-3H3/t16-,17+,18+,19+,20+,21+/m1/s1 CH$LINK: CAS 68-96-2 CH$LINK: INCHIKEY DBPWSSGDRRHUNT-CEGNMAFCSA-N +CH$LINK: ChemOnt CHEMONTID:0003569; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Pregnane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107851.txt b/BAFG/MSBNK-BAFG-CSL2311107851.txt index 8aaf1dfdcee..d96fc5105b4 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107851.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107851.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C CH$IUPAC: InChI=1S/C21H30O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h12,16-18,24H,4-11H2,1-3H3/t16-,17+,18+,19+,20+,21+/m1/s1 CH$LINK: CAS 68-96-2 CH$LINK: INCHIKEY DBPWSSGDRRHUNT-CEGNMAFCSA-N +CH$LINK: ChemOnt CHEMONTID:0003569; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Pregnane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107852.txt b/BAFG/MSBNK-BAFG-CSL2311107852.txt index a60c3219a4f..970b5a013d2 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107852.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107852.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C CH$IUPAC: InChI=1S/C21H30O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h12,16-18,24H,4-11H2,1-3H3/t16-,17+,18+,19+,20+,21+/m1/s1 CH$LINK: CAS 68-96-2 CH$LINK: INCHIKEY DBPWSSGDRRHUNT-CEGNMAFCSA-N +CH$LINK: ChemOnt CHEMONTID:0003569; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Pregnane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107853.txt b/BAFG/MSBNK-BAFG-CSL2311107853.txt index e277b101a8f..8de8580c169 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107853.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107853.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C CH$IUPAC: InChI=1S/C21H30O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h12,16-18,24H,4-11H2,1-3H3/t16-,17+,18+,19+,20+,21+/m1/s1 CH$LINK: CAS 68-96-2 CH$LINK: INCHIKEY DBPWSSGDRRHUNT-CEGNMAFCSA-N +CH$LINK: ChemOnt CHEMONTID:0003569; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Pregnane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107854.txt b/BAFG/MSBNK-BAFG-CSL2311107854.txt index ff5626a2078..78fd045aebe 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107854.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107854.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C CH$IUPAC: InChI=1S/C21H30O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h12,16-18,24H,4-11H2,1-3H3/t16-,17+,18+,19+,20+,21+/m1/s1 CH$LINK: CAS 68-96-2 CH$LINK: INCHIKEY DBPWSSGDRRHUNT-CEGNMAFCSA-N +CH$LINK: ChemOnt CHEMONTID:0003569; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Pregnane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107855.txt b/BAFG/MSBNK-BAFG-CSL2311107855.txt index c606832e202..a4d639948d5 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107855.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107855.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C CH$IUPAC: InChI=1S/C21H30O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h12,16-18,24H,4-11H2,1-3H3/t16-,17+,18+,19+,20+,21+/m1/s1 CH$LINK: CAS 68-96-2 CH$LINK: INCHIKEY DBPWSSGDRRHUNT-CEGNMAFCSA-N +CH$LINK: ChemOnt CHEMONTID:0003569; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Pregnane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107856.txt b/BAFG/MSBNK-BAFG-CSL2311107856.txt index e0a8124c885..51c39f93a09 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107856.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107856.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C CH$IUPAC: InChI=1S/C21H30O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h12,16-18,24H,4-11H2,1-3H3/t16-,17+,18+,19+,20+,21+/m1/s1 CH$LINK: CAS 68-96-2 CH$LINK: INCHIKEY DBPWSSGDRRHUNT-CEGNMAFCSA-N +CH$LINK: ChemOnt CHEMONTID:0003569; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Pregnane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107857.txt b/BAFG/MSBNK-BAFG-CSL2311107857.txt index 9a7a3fb604b..77e052d7e52 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107857.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107857.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C CH$IUPAC: InChI=1S/C21H30O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h12,16-18,24H,4-11H2,1-3H3/t16-,17+,18+,19+,20+,21+/m1/s1 CH$LINK: CAS 68-96-2 CH$LINK: INCHIKEY DBPWSSGDRRHUNT-CEGNMAFCSA-N +CH$LINK: ChemOnt CHEMONTID:0003569; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Pregnane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107858.txt b/BAFG/MSBNK-BAFG-CSL2311107858.txt index 5afa39cbd96..5b9995d514a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107858.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107858.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C CH$IUPAC: InChI=1S/C21H30O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h12,16-18,24H,4-11H2,1-3H3/t16-,17+,18+,19+,20+,21+/m1/s1 CH$LINK: CAS 68-96-2 CH$LINK: INCHIKEY DBPWSSGDRRHUNT-CEGNMAFCSA-N +CH$LINK: ChemOnt CHEMONTID:0003569; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Pregnane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107859.txt b/BAFG/MSBNK-BAFG-CSL2311107859.txt index 5040ec5584e..eb9aabdaf5c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107859.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107859.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C CH$IUPAC: InChI=1S/C21H30O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h12,16-18,24H,4-11H2,1-3H3/t16-,17+,18+,19+,20+,21+/m1/s1 CH$LINK: CAS 68-96-2 CH$LINK: INCHIKEY DBPWSSGDRRHUNT-CEGNMAFCSA-N +CH$LINK: ChemOnt CHEMONTID:0003569; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Pregnane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107860.txt b/BAFG/MSBNK-BAFG-CSL2311107860.txt index 9e6ef26c283..a85cd944f72 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107860.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107860.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C CH$IUPAC: InChI=1S/C21H30O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h12,16-18,24H,4-11H2,1-3H3/t16-,17+,18+,19+,20+,21+/m1/s1 CH$LINK: CAS 68-96-2 CH$LINK: INCHIKEY DBPWSSGDRRHUNT-CEGNMAFCSA-N +CH$LINK: ChemOnt CHEMONTID:0003569; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Pregnane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107861.txt b/BAFG/MSBNK-BAFG-CSL2311107861.txt index ba5a54153eb..a260c24ba32 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107861.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107861.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C CH$IUPAC: InChI=1S/C21H30O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h12,16-18,24H,4-11H2,1-3H3/t16-,17+,18+,19+,20+,21+/m1/s1 CH$LINK: CAS 68-96-2 CH$LINK: INCHIKEY DBPWSSGDRRHUNT-CEGNMAFCSA-N +CH$LINK: ChemOnt CHEMONTID:0003569; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Pregnane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107862.txt b/BAFG/MSBNK-BAFG-CSL2311107862.txt index ae2ced9e221..6d25aec9f41 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107862.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107862.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C CH$IUPAC: InChI=1S/C21H30O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h12,16-18,24H,4-11H2,1-3H3/t16-,17+,18+,19+,20+,21+/m1/s1 CH$LINK: CAS 68-96-2 CH$LINK: INCHIKEY DBPWSSGDRRHUNT-CEGNMAFCSA-N +CH$LINK: ChemOnt CHEMONTID:0003569; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Pregnane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107863.txt b/BAFG/MSBNK-BAFG-CSL2311107863.txt index ec0370d6c83..71d236b4259 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107863.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107863.txt @@ -15,6 +15,7 @@ CH$SMILES: NC1=NC(=O)c2ncn(CCC(CO)CO)c2N1 CH$IUPAC: InChI=1S/C10H15N5O3/c11-10-13-8-7(9(18)14-10)12-5-15(8)2-1-6(3-16)4-17/h5-6,16-17H,1-4H2,(H3,11,13,14,18) CH$LINK: CAS 39809-25-1 CH$LINK: INCHIKEY JNTOCHDNEULJHD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107864.txt b/BAFG/MSBNK-BAFG-CSL2311107864.txt index c9d40e8849f..42ca4296e73 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107864.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107864.txt @@ -15,6 +15,7 @@ CH$SMILES: NC1=NC(=O)c2ncn(CCC(CO)CO)c2N1 CH$IUPAC: InChI=1S/C10H15N5O3/c11-10-13-8-7(9(18)14-10)12-5-15(8)2-1-6(3-16)4-17/h5-6,16-17H,1-4H2,(H3,11,13,14,18) CH$LINK: CAS 39809-25-1 CH$LINK: INCHIKEY JNTOCHDNEULJHD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107865.txt b/BAFG/MSBNK-BAFG-CSL2311107865.txt index 2af7ab9a65e..456beccd3e7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107865.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107865.txt @@ -15,6 +15,7 @@ CH$SMILES: NC1=NC(=O)c2ncn(CCC(CO)CO)c2N1 CH$IUPAC: InChI=1S/C10H15N5O3/c11-10-13-8-7(9(18)14-10)12-5-15(8)2-1-6(3-16)4-17/h5-6,16-17H,1-4H2,(H3,11,13,14,18) CH$LINK: CAS 39809-25-1 CH$LINK: INCHIKEY JNTOCHDNEULJHD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107866.txt b/BAFG/MSBNK-BAFG-CSL2311107866.txt index b1d3693fc29..42cc0e33f93 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107866.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107866.txt @@ -15,6 +15,7 @@ CH$SMILES: NC1=NC(=O)c2ncn(CCC(CO)CO)c2N1 CH$IUPAC: InChI=1S/C10H15N5O3/c11-10-13-8-7(9(18)14-10)12-5-15(8)2-1-6(3-16)4-17/h5-6,16-17H,1-4H2,(H3,11,13,14,18) CH$LINK: CAS 39809-25-1 CH$LINK: INCHIKEY JNTOCHDNEULJHD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107867.txt b/BAFG/MSBNK-BAFG-CSL2311107867.txt index 94835f7d9a9..0df06cfd130 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107867.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107867.txt @@ -15,6 +15,7 @@ CH$SMILES: NC1=NC(=O)c2ncn(CCC(CO)CO)c2N1 CH$IUPAC: InChI=1S/C10H15N5O3/c11-10-13-8-7(9(18)14-10)12-5-15(8)2-1-6(3-16)4-17/h5-6,16-17H,1-4H2,(H3,11,13,14,18) CH$LINK: CAS 39809-25-1 CH$LINK: INCHIKEY JNTOCHDNEULJHD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107868.txt b/BAFG/MSBNK-BAFG-CSL2311107868.txt index 8cbcc46b87a..c618287ab69 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107868.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107868.txt @@ -15,6 +15,7 @@ CH$SMILES: NC1=NC(=O)c2ncn(CCC(CO)CO)c2N1 CH$IUPAC: InChI=1S/C10H15N5O3/c11-10-13-8-7(9(18)14-10)12-5-15(8)2-1-6(3-16)4-17/h5-6,16-17H,1-4H2,(H3,11,13,14,18) CH$LINK: CAS 39809-25-1 CH$LINK: INCHIKEY JNTOCHDNEULJHD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107869.txt b/BAFG/MSBNK-BAFG-CSL2311107869.txt index 9fb20d06598..b5d5844e1e0 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107869.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107869.txt @@ -15,6 +15,7 @@ CH$SMILES: NC1=NC(=O)c2ncn(CCC(CO)CO)c2N1 CH$IUPAC: InChI=1S/C10H15N5O3/c11-10-13-8-7(9(18)14-10)12-5-15(8)2-1-6(3-16)4-17/h5-6,16-17H,1-4H2,(H3,11,13,14,18) CH$LINK: CAS 39809-25-1 CH$LINK: INCHIKEY JNTOCHDNEULJHD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107870.txt b/BAFG/MSBNK-BAFG-CSL2311107870.txt index 1dc4e37cde9..24a8c223cb4 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107870.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107870.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCc1nc2c(C)cc(cc2n1Cc3ccc(cc3)c4ccccc4C(O)=O)c5nc6ccccc6n5C CH$IUPAC: InChI=1S/C33H30N4O2/c1-4-9-30-35-31-21(2)18-24(32-34-27-12-7-8-13-28(27)36(32)3)19-29(31)37(30)20-22-14-16-23(17-15-22)25-10-5-6-11-26(25)33(38)39/h5-8,10-19H,4,9,20H2,1-3H3,(H,38,39) CH$LINK: CAS 144701-48-4 CH$LINK: INCHIKEY RMMXLENWKUUMAY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107871.txt b/BAFG/MSBNK-BAFG-CSL2311107871.txt index e00b86ba209..e7f8a497c66 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107871.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107871.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCc1nc2c(C)cc(cc2n1Cc3ccc(cc3)c4ccccc4C(O)=O)c5nc6ccccc6n5C CH$IUPAC: InChI=1S/C33H30N4O2/c1-4-9-30-35-31-21(2)18-24(32-34-27-12-7-8-13-28(27)36(32)3)19-29(31)37(30)20-22-14-16-23(17-15-22)25-10-5-6-11-26(25)33(38)39/h5-8,10-19H,4,9,20H2,1-3H3,(H,38,39) CH$LINK: CAS 144701-48-4 CH$LINK: INCHIKEY RMMXLENWKUUMAY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107872.txt b/BAFG/MSBNK-BAFG-CSL2311107872.txt index 664e42e2999..a0d6ee437e8 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107872.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107872.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCc1nc2c(C)cc(cc2n1Cc3ccc(cc3)c4ccccc4C(O)=O)c5nc6ccccc6n5C CH$IUPAC: InChI=1S/C33H30N4O2/c1-4-9-30-35-31-21(2)18-24(32-34-27-12-7-8-13-28(27)36(32)3)19-29(31)37(30)20-22-14-16-23(17-15-22)25-10-5-6-11-26(25)33(38)39/h5-8,10-19H,4,9,20H2,1-3H3,(H,38,39) CH$LINK: CAS 144701-48-4 CH$LINK: INCHIKEY RMMXLENWKUUMAY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107873.txt b/BAFG/MSBNK-BAFG-CSL2311107873.txt index cdf70d4726b..b43c3467aca 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107873.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107873.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCc1nc2c(C)cc(cc2n1Cc3ccc(cc3)c4ccccc4C(O)=O)c5nc6ccccc6n5C CH$IUPAC: InChI=1S/C33H30N4O2/c1-4-9-30-35-31-21(2)18-24(32-34-27-12-7-8-13-28(27)36(32)3)19-29(31)37(30)20-22-14-16-23(17-15-22)25-10-5-6-11-26(25)33(38)39/h5-8,10-19H,4,9,20H2,1-3H3,(H,38,39) CH$LINK: CAS 144701-48-4 CH$LINK: INCHIKEY RMMXLENWKUUMAY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107874.txt b/BAFG/MSBNK-BAFG-CSL2311107874.txt index e68d0e3f74a..d75c0175974 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107874.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107874.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCc1nc2c(C)cc(cc2n1Cc3ccc(cc3)c4ccccc4C(O)=O)c5nc6ccccc6n5C CH$IUPAC: InChI=1S/C33H30N4O2/c1-4-9-30-35-31-21(2)18-24(32-34-27-12-7-8-13-28(27)36(32)3)19-29(31)37(30)20-22-14-16-23(17-15-22)25-10-5-6-11-26(25)33(38)39/h5-8,10-19H,4,9,20H2,1-3H3,(H,38,39) CH$LINK: CAS 144701-48-4 CH$LINK: INCHIKEY RMMXLENWKUUMAY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107875.txt b/BAFG/MSBNK-BAFG-CSL2311107875.txt index 3f7b8b4587c..b2fa1a87adc 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107875.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107875.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCc1nc2c(C)cc(cc2n1Cc3ccc(cc3)c4ccccc4C(O)=O)c5nc6ccccc6n5C CH$IUPAC: InChI=1S/C33H30N4O2/c1-4-9-30-35-31-21(2)18-24(32-34-27-12-7-8-13-28(27)36(32)3)19-29(31)37(30)20-22-14-16-23(17-15-22)25-10-5-6-11-26(25)33(38)39/h5-8,10-19H,4,9,20H2,1-3H3,(H,38,39) CH$LINK: CAS 144701-48-4 CH$LINK: INCHIKEY RMMXLENWKUUMAY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107876.txt b/BAFG/MSBNK-BAFG-CSL2311107876.txt index 55cb7e61a45..0e55f65fb20 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107876.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107876.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCc1nc2c(C)cc(cc2n1Cc3ccc(cc3)c4ccccc4C(O)=O)c5nc6ccccc6n5C CH$IUPAC: InChI=1S/C33H30N4O2/c1-4-9-30-35-31-21(2)18-24(32-34-27-12-7-8-13-28(27)36(32)3)19-29(31)37(30)20-22-14-16-23(17-15-22)25-10-5-6-11-26(25)33(38)39/h5-8,10-19H,4,9,20H2,1-3H3,(H,38,39) CH$LINK: CAS 144701-48-4 CH$LINK: INCHIKEY RMMXLENWKUUMAY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107877.txt b/BAFG/MSBNK-BAFG-CSL2311107877.txt index 8290582abb2..25f73148e78 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107877.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107877.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCc1nc2c(C)cc(cc2n1Cc3ccc(cc3)c4ccccc4C(O)=O)c5nc6ccccc6n5C CH$IUPAC: InChI=1S/C33H30N4O2/c1-4-9-30-35-31-21(2)18-24(32-34-27-12-7-8-13-28(27)36(32)3)19-29(31)37(30)20-22-14-16-23(17-15-22)25-10-5-6-11-26(25)33(38)39/h5-8,10-19H,4,9,20H2,1-3H3,(H,38,39) CH$LINK: CAS 144701-48-4 CH$LINK: INCHIKEY RMMXLENWKUUMAY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107878.txt b/BAFG/MSBNK-BAFG-CSL2311107878.txt index b21d204c813..31813ff5fa8 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107878.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107878.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCc1nc2c(C)cc(cc2n1Cc3ccc(cc3)c4ccccc4C(O)=O)c5nc6ccccc6n5C CH$IUPAC: InChI=1S/C33H30N4O2/c1-4-9-30-35-31-21(2)18-24(32-34-27-12-7-8-13-28(27)36(32)3)19-29(31)37(30)20-22-14-16-23(17-15-22)25-10-5-6-11-26(25)33(38)39/h5-8,10-19H,4,9,20H2,1-3H3,(H,38,39) CH$LINK: CAS 144701-48-4 CH$LINK: INCHIKEY RMMXLENWKUUMAY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107879.txt b/BAFG/MSBNK-BAFG-CSL2311107879.txt index 6f11998bef8..3f84c528676 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107879.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107879.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCc1nc2c(C)cc(cc2n1Cc3ccc(cc3)c4ccccc4C(O)=O)c5nc6ccccc6n5C CH$IUPAC: InChI=1S/C33H30N4O2/c1-4-9-30-35-31-21(2)18-24(32-34-27-12-7-8-13-28(27)36(32)3)19-29(31)37(30)20-22-14-16-23(17-15-22)25-10-5-6-11-26(25)33(38)39/h5-8,10-19H,4,9,20H2,1-3H3,(H,38,39) CH$LINK: CAS 144701-48-4 CH$LINK: INCHIKEY RMMXLENWKUUMAY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107880.txt b/BAFG/MSBNK-BAFG-CSL2311107880.txt index 1faabd55bb0..138628270a2 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107880.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107880.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCc1nc2c(C)cc(cc2n1Cc3ccc(cc3)c4ccccc4C(O)=O)c5nc6ccccc6n5C CH$IUPAC: InChI=1S/C33H30N4O2/c1-4-9-30-35-31-21(2)18-24(32-34-27-12-7-8-13-28(27)36(32)3)19-29(31)37(30)20-22-14-16-23(17-15-22)25-10-5-6-11-26(25)33(38)39/h5-8,10-19H,4,9,20H2,1-3H3,(H,38,39) CH$LINK: CAS 144701-48-4 CH$LINK: INCHIKEY RMMXLENWKUUMAY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107881.txt b/BAFG/MSBNK-BAFG-CSL2311107881.txt index 52236f65ff1..0646e7a76f3 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107881.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107881.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCc1nc2c(C)cc(cc2n1Cc3ccc(cc3)c4ccccc4C(O)=O)c5nc6ccccc6n5C CH$IUPAC: InChI=1S/C33H30N4O2/c1-4-9-30-35-31-21(2)18-24(32-34-27-12-7-8-13-28(27)36(32)3)19-29(31)37(30)20-22-14-16-23(17-15-22)25-10-5-6-11-26(25)33(38)39/h5-8,10-19H,4,9,20H2,1-3H3,(H,38,39) CH$LINK: CAS 144701-48-4 CH$LINK: INCHIKEY RMMXLENWKUUMAY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107882.txt b/BAFG/MSBNK-BAFG-CSL2311107882.txt index 338377d6427..db64e42f99b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107882.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107882.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCc1nc2c(C)cc(cc2n1Cc3ccc(cc3)c4ccccc4C(O)=O)c5nc6ccccc6n5C CH$IUPAC: InChI=1S/C33H30N4O2/c1-4-9-30-35-31-21(2)18-24(32-34-27-12-7-8-13-28(27)36(32)3)19-29(31)37(30)20-22-14-16-23(17-15-22)25-10-5-6-11-26(25)33(38)39/h5-8,10-19H,4,9,20H2,1-3H3,(H,38,39) CH$LINK: CAS 144701-48-4 CH$LINK: INCHIKEY RMMXLENWKUUMAY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107883.txt b/BAFG/MSBNK-BAFG-CSL2311107883.txt index e6d8a78313b..9bedfa5a41c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107883.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107883.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCc1nc2c(C)cc(cc2n1Cc3ccc(cc3)c4ccccc4C(O)=O)c5nc6ccccc6n5C CH$IUPAC: InChI=1S/C33H30N4O2/c1-4-9-30-35-31-21(2)18-24(32-34-27-12-7-8-13-28(27)36(32)3)19-29(31)37(30)20-22-14-16-23(17-15-22)25-10-5-6-11-26(25)33(38)39/h5-8,10-19H,4,9,20H2,1-3H3,(H,38,39) CH$LINK: CAS 144701-48-4 CH$LINK: INCHIKEY RMMXLENWKUUMAY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107884.txt b/BAFG/MSBNK-BAFG-CSL2311107884.txt index e59f0bcd79b..1c8b7e17e4f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107884.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107884.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCc1nc2c(C)cc(cc2n1Cc3ccc(cc3)c4ccccc4C(O)=O)c5nc6ccccc6n5C CH$IUPAC: InChI=1S/C33H30N4O2/c1-4-9-30-35-31-21(2)18-24(32-34-27-12-7-8-13-28(27)36(32)3)19-29(31)37(30)20-22-14-16-23(17-15-22)25-10-5-6-11-26(25)33(38)39/h5-8,10-19H,4,9,20H2,1-3H3,(H,38,39) CH$LINK: CAS 144701-48-4 CH$LINK: INCHIKEY RMMXLENWKUUMAY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107885.txt b/BAFG/MSBNK-BAFG-CSL2311107885.txt index 51405e30840..4c9bd289a0d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107885.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107885.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCc1nc2c(C)cc(cc2n1Cc3ccc(cc3)c4ccccc4C(O)=O)c5nc6ccccc6n5C CH$IUPAC: InChI=1S/C33H30N4O2/c1-4-9-30-35-31-21(2)18-24(32-34-27-12-7-8-13-28(27)36(32)3)19-29(31)37(30)20-22-14-16-23(17-15-22)25-10-5-6-11-26(25)33(38)39/h5-8,10-19H,4,9,20H2,1-3H3,(H,38,39) CH$LINK: CAS 144701-48-4 CH$LINK: INCHIKEY RMMXLENWKUUMAY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107886.txt b/BAFG/MSBNK-BAFG-CSL2311107886.txt index a3272265a63..311edd7e820 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107886.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107886.txt @@ -15,6 +15,7 @@ CH$SMILES: Clc1ccc2n[nH]nc2c1 CH$IUPAC: InChI=1S/C6H4ClN3/c7-4-1-2-5-6(3-4)9-10-8-5/h1-3H,(H,8,9,10) CH$LINK: CAS 94-97-3 CH$LINK: INCHIKEY PZBQVZFITSVHAW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000315; Organic compounds; Organoheterocyclic compounds; Benzotriazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107887.txt b/BAFG/MSBNK-BAFG-CSL2311107887.txt index 1d4554a249a..e896e74f65c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107887.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107887.txt @@ -15,6 +15,7 @@ CH$SMILES: Clc1ccc2n[nH]nc2c1 CH$IUPAC: InChI=1S/C6H4ClN3/c7-4-1-2-5-6(3-4)9-10-8-5/h1-3H,(H,8,9,10) CH$LINK: CAS 94-97-3 CH$LINK: INCHIKEY PZBQVZFITSVHAW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000315; Organic compounds; Organoheterocyclic compounds; Benzotriazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107888.txt b/BAFG/MSBNK-BAFG-CSL2311107888.txt index 49ccc4e3106..4bba25e83bd 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107888.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107888.txt @@ -15,6 +15,7 @@ CH$SMILES: Clc1ccc2n[nH]nc2c1 CH$IUPAC: InChI=1S/C6H4ClN3/c7-4-1-2-5-6(3-4)9-10-8-5/h1-3H,(H,8,9,10) CH$LINK: CAS 94-97-3 CH$LINK: INCHIKEY PZBQVZFITSVHAW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000315; Organic compounds; Organoheterocyclic compounds; Benzotriazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107889.txt b/BAFG/MSBNK-BAFG-CSL2311107889.txt index 04250370b4e..64c909a39c7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107889.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107889.txt @@ -15,6 +15,7 @@ CH$SMILES: Clc1ccc2n[nH]nc2c1 CH$IUPAC: InChI=1S/C6H4ClN3/c7-4-1-2-5-6(3-4)9-10-8-5/h1-3H,(H,8,9,10) CH$LINK: CAS 94-97-3 CH$LINK: INCHIKEY PZBQVZFITSVHAW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000315; Organic compounds; Organoheterocyclic compounds; Benzotriazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107890.txt b/BAFG/MSBNK-BAFG-CSL2311107890.txt index b3e4f076517..1acc5d3e877 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107890.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107890.txt @@ -15,6 +15,7 @@ CH$SMILES: Clc1ccc2n[nH]nc2c1 CH$IUPAC: InChI=1S/C6H4ClN3/c7-4-1-2-5-6(3-4)9-10-8-5/h1-3H,(H,8,9,10) CH$LINK: CAS 94-97-3 CH$LINK: INCHIKEY PZBQVZFITSVHAW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000315; Organic compounds; Organoheterocyclic compounds; Benzotriazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107891.txt b/BAFG/MSBNK-BAFG-CSL2311107891.txt index 9c6967b8d01..6847f090c0f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107891.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107891.txt @@ -15,6 +15,7 @@ CH$SMILES: Clc1ccc2n[nH]nc2c1 CH$IUPAC: InChI=1S/C6H4ClN3/c7-4-1-2-5-6(3-4)9-10-8-5/h1-3H,(H,8,9,10) CH$LINK: CAS 94-97-3 CH$LINK: INCHIKEY PZBQVZFITSVHAW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000315; Organic compounds; Organoheterocyclic compounds; Benzotriazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107892.txt b/BAFG/MSBNK-BAFG-CSL2311107892.txt index d720b7fa24c..40456a8e4eb 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107892.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107892.txt @@ -15,6 +15,7 @@ CH$SMILES: Clc1ccc2n[nH]nc2c1 CH$IUPAC: InChI=1S/C6H4ClN3/c7-4-1-2-5-6(3-4)9-10-8-5/h1-3H,(H,8,9,10) CH$LINK: CAS 94-97-3 CH$LINK: INCHIKEY PZBQVZFITSVHAW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000315; Organic compounds; Organoheterocyclic compounds; Benzotriazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107893.txt b/BAFG/MSBNK-BAFG-CSL2311107893.txt index acc105ea6d9..17809d4205c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107893.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107893.txt @@ -15,6 +15,7 @@ CH$SMILES: Clc1ccc2n[nH]nc2c1 CH$IUPAC: InChI=1S/C6H4ClN3/c7-4-1-2-5-6(3-4)9-10-8-5/h1-3H,(H,8,9,10) CH$LINK: CAS 94-97-3 CH$LINK: INCHIKEY PZBQVZFITSVHAW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000315; Organic compounds; Organoheterocyclic compounds; Benzotriazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107894.txt b/BAFG/MSBNK-BAFG-CSL2311107894.txt index 4965ee30362..8edce6730a4 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107894.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107894.txt @@ -15,6 +15,7 @@ CH$SMILES: Clc1ccc2n[nH]nc2c1 CH$IUPAC: InChI=1S/C6H4ClN3/c7-4-1-2-5-6(3-4)9-10-8-5/h1-3H,(H,8,9,10) CH$LINK: CAS 94-97-3 CH$LINK: INCHIKEY PZBQVZFITSVHAW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000315; Organic compounds; Organoheterocyclic compounds; Benzotriazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107895.txt b/BAFG/MSBNK-BAFG-CSL2311107895.txt index 20f50ced2f5..ede6e556d9a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107895.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107895.txt @@ -15,6 +15,7 @@ CH$SMILES: Clc1ccc2n[nH]nc2c1 CH$IUPAC: InChI=1S/C6H4ClN3/c7-4-1-2-5-6(3-4)9-10-8-5/h1-3H,(H,8,9,10) CH$LINK: CAS 94-97-3 CH$LINK: INCHIKEY PZBQVZFITSVHAW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000315; Organic compounds; Organoheterocyclic compounds; Benzotriazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107896.txt b/BAFG/MSBNK-BAFG-CSL2311107896.txt index 76a3c90e5d9..1e663bb53b9 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107896.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107896.txt @@ -15,6 +15,7 @@ CH$SMILES: Clc1ccc2n[nH]nc2c1 CH$IUPAC: InChI=1S/C6H4ClN3/c7-4-1-2-5-6(3-4)9-10-8-5/h1-3H,(H,8,9,10) CH$LINK: CAS 94-97-3 CH$LINK: INCHIKEY PZBQVZFITSVHAW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000315; Organic compounds; Organoheterocyclic compounds; Benzotriazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107897.txt b/BAFG/MSBNK-BAFG-CSL2311107897.txt index 62600bf5c08..43071dc0c09 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107897.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107897.txt @@ -15,6 +15,7 @@ CH$SMILES: Clc1ccc2n[nH]nc2c1 CH$IUPAC: InChI=1S/C6H4ClN3/c7-4-1-2-5-6(3-4)9-10-8-5/h1-3H,(H,8,9,10) CH$LINK: CAS 94-97-3 CH$LINK: INCHIKEY PZBQVZFITSVHAW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000315; Organic compounds; Organoheterocyclic compounds; Benzotriazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107898.txt b/BAFG/MSBNK-BAFG-CSL2311107898.txt index d41c7253cfa..d1ebc3a64ab 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107898.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107898.txt @@ -15,6 +15,7 @@ CH$SMILES: Clc1ccc2n[nH]nc2c1 CH$IUPAC: InChI=1S/C6H4ClN3/c7-4-1-2-5-6(3-4)9-10-8-5/h1-3H,(H,8,9,10) CH$LINK: CAS 94-97-3 CH$LINK: INCHIKEY PZBQVZFITSVHAW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000315; Organic compounds; Organoheterocyclic compounds; Benzotriazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107899.txt b/BAFG/MSBNK-BAFG-CSL2311107899.txt index afef14e3e35..298413867d8 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107899.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107899.txt @@ -15,6 +15,7 @@ CH$SMILES: Clc1ccc2n[nH]nc2c1 CH$IUPAC: InChI=1S/C6H4ClN3/c7-4-1-2-5-6(3-4)9-10-8-5/h1-3H,(H,8,9,10) CH$LINK: CAS 94-97-3 CH$LINK: INCHIKEY PZBQVZFITSVHAW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000315; Organic compounds; Organoheterocyclic compounds; Benzotriazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107900.txt b/BAFG/MSBNK-BAFG-CSL2311107900.txt index 3cdde901fd8..566b77d307c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107900.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107900.txt @@ -15,6 +15,7 @@ CH$SMILES: Clc1ccc2n[nH]nc2c1 CH$IUPAC: InChI=1S/C6H4ClN3/c7-4-1-2-5-6(3-4)9-10-8-5/h1-3H,(H,8,9,10) CH$LINK: CAS 94-97-3 CH$LINK: INCHIKEY PZBQVZFITSVHAW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000315; Organic compounds; Organoheterocyclic compounds; Benzotriazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107901.txt b/BAFG/MSBNK-BAFG-CSL2311107901.txt index da0ddff324d..dad5ce31a0f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107901.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107901.txt @@ -15,6 +15,7 @@ CH$SMILES: Clc1ccc2n[nH]nc2c1 CH$IUPAC: InChI=1S/C6H4ClN3/c7-4-1-2-5-6(3-4)9-10-8-5/h1-3H,(H,8,9,10) CH$LINK: CAS 94-97-3 CH$LINK: INCHIKEY PZBQVZFITSVHAW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000315; Organic compounds; Organoheterocyclic compounds; Benzotriazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107902.txt b/BAFG/MSBNK-BAFG-CSL2311107902.txt index 5eb91c86c18..df75273e884 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107902.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107902.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C(=O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I CH$IUPAC: InChI=1S/C17H22I3N3O8/c1-23(9(29)6-26)15-13(19)10(16(30)21-2-7(27)4-24)12(18)11(14(15)20)17(31)22-3-8(28)5-25/h7-8,24-28H,2-6H2,1H3,(H,21,30)(H,22,31) CH$LINK: CAS 78649-41-9 CH$LINK: INCHIKEY NJKDOADNQSYQEV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107903.txt b/BAFG/MSBNK-BAFG-CSL2311107903.txt index 12880d7330a..6901ee41fb0 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107903.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107903.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C(=O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I CH$IUPAC: InChI=1S/C17H22I3N3O8/c1-23(9(29)6-26)15-13(19)10(16(30)21-2-7(27)4-24)12(18)11(14(15)20)17(31)22-3-8(28)5-25/h7-8,24-28H,2-6H2,1H3,(H,21,30)(H,22,31) CH$LINK: CAS 78649-41-9 CH$LINK: INCHIKEY NJKDOADNQSYQEV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107904.txt b/BAFG/MSBNK-BAFG-CSL2311107904.txt index 07934bc2740..44e9d20d5fc 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107904.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107904.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C(=O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I CH$IUPAC: InChI=1S/C17H22I3N3O8/c1-23(9(29)6-26)15-13(19)10(16(30)21-2-7(27)4-24)12(18)11(14(15)20)17(31)22-3-8(28)5-25/h7-8,24-28H,2-6H2,1H3,(H,21,30)(H,22,31) CH$LINK: CAS 78649-41-9 CH$LINK: INCHIKEY NJKDOADNQSYQEV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107905.txt b/BAFG/MSBNK-BAFG-CSL2311107905.txt index ee6dcc4156b..b41a0fc2ecb 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107905.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107905.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C(=O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I CH$IUPAC: InChI=1S/C17H22I3N3O8/c1-23(9(29)6-26)15-13(19)10(16(30)21-2-7(27)4-24)12(18)11(14(15)20)17(31)22-3-8(28)5-25/h7-8,24-28H,2-6H2,1H3,(H,21,30)(H,22,31) CH$LINK: CAS 78649-41-9 CH$LINK: INCHIKEY NJKDOADNQSYQEV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107906.txt b/BAFG/MSBNK-BAFG-CSL2311107906.txt index 1d0fa66de04..4dfd99f07a0 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107906.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107906.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C(=O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I CH$IUPAC: InChI=1S/C17H22I3N3O8/c1-23(9(29)6-26)15-13(19)10(16(30)21-2-7(27)4-24)12(18)11(14(15)20)17(31)22-3-8(28)5-25/h7-8,24-28H,2-6H2,1H3,(H,21,30)(H,22,31) CH$LINK: CAS 78649-41-9 CH$LINK: INCHIKEY NJKDOADNQSYQEV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107907.txt b/BAFG/MSBNK-BAFG-CSL2311107907.txt index fd3a87ad8cc..b45ab2f7355 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107907.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107907.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C(=O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I CH$IUPAC: InChI=1S/C17H22I3N3O8/c1-23(9(29)6-26)15-13(19)10(16(30)21-2-7(27)4-24)12(18)11(14(15)20)17(31)22-3-8(28)5-25/h7-8,24-28H,2-6H2,1H3,(H,21,30)(H,22,31) CH$LINK: CAS 78649-41-9 CH$LINK: INCHIKEY NJKDOADNQSYQEV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107908.txt b/BAFG/MSBNK-BAFG-CSL2311107908.txt index 63b8632cf72..f8dcf1721bd 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107908.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107908.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C(=O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I CH$IUPAC: InChI=1S/C17H22I3N3O8/c1-23(9(29)6-26)15-13(19)10(16(30)21-2-7(27)4-24)12(18)11(14(15)20)17(31)22-3-8(28)5-25/h7-8,24-28H,2-6H2,1H3,(H,21,30)(H,22,31) CH$LINK: CAS 78649-41-9 CH$LINK: INCHIKEY NJKDOADNQSYQEV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107909.txt b/BAFG/MSBNK-BAFG-CSL2311107909.txt index 618acb09e87..ec67eabb40a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107909.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107909.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C(=O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I CH$IUPAC: InChI=1S/C17H22I3N3O8/c1-23(9(29)6-26)15-13(19)10(16(30)21-2-7(27)4-24)12(18)11(14(15)20)17(31)22-3-8(28)5-25/h7-8,24-28H,2-6H2,1H3,(H,21,30)(H,22,31) CH$LINK: CAS 78649-41-9 CH$LINK: INCHIKEY NJKDOADNQSYQEV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107910.txt b/BAFG/MSBNK-BAFG-CSL2311107910.txt index e56b0ce89d7..5a111afa29c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107910.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107910.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C(=O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I CH$IUPAC: InChI=1S/C17H22I3N3O8/c1-23(9(29)6-26)15-13(19)10(16(30)21-2-7(27)4-24)12(18)11(14(15)20)17(31)22-3-8(28)5-25/h7-8,24-28H,2-6H2,1H3,(H,21,30)(H,22,31) CH$LINK: CAS 78649-41-9 CH$LINK: INCHIKEY NJKDOADNQSYQEV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107911.txt b/BAFG/MSBNK-BAFG-CSL2311107911.txt index 1be1f4c4cc8..12140ebe3f1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107911.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107911.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C(=O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I CH$IUPAC: InChI=1S/C17H22I3N3O8/c1-23(9(29)6-26)15-13(19)10(16(30)21-2-7(27)4-24)12(18)11(14(15)20)17(31)22-3-8(28)5-25/h7-8,24-28H,2-6H2,1H3,(H,21,30)(H,22,31) CH$LINK: CAS 78649-41-9 CH$LINK: INCHIKEY NJKDOADNQSYQEV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107912.txt b/BAFG/MSBNK-BAFG-CSL2311107912.txt index 88fdfc70b42..14bd72a9ef2 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107912.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107912.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C(=O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I CH$IUPAC: InChI=1S/C17H22I3N3O8/c1-23(9(29)6-26)15-13(19)10(16(30)21-2-7(27)4-24)12(18)11(14(15)20)17(31)22-3-8(28)5-25/h7-8,24-28H,2-6H2,1H3,(H,21,30)(H,22,31) CH$LINK: CAS 78649-41-9 CH$LINK: INCHIKEY NJKDOADNQSYQEV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107913.txt b/BAFG/MSBNK-BAFG-CSL2311107913.txt index f008859fb31..878a06e4435 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107913.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107913.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C(=O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I CH$IUPAC: InChI=1S/C17H22I3N3O8/c1-23(9(29)6-26)15-13(19)10(16(30)21-2-7(27)4-24)12(18)11(14(15)20)17(31)22-3-8(28)5-25/h7-8,24-28H,2-6H2,1H3,(H,21,30)(H,22,31) CH$LINK: CAS 78649-41-9 CH$LINK: INCHIKEY NJKDOADNQSYQEV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107914.txt b/BAFG/MSBNK-BAFG-CSL2311107914.txt index 7428cfe5202..a12d616294e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107914.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107914.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C(=O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I CH$IUPAC: InChI=1S/C17H22I3N3O8/c1-23(9(29)6-26)15-13(19)10(16(30)21-2-7(27)4-24)12(18)11(14(15)20)17(31)22-3-8(28)5-25/h7-8,24-28H,2-6H2,1H3,(H,21,30)(H,22,31) CH$LINK: CAS 78649-41-9 CH$LINK: INCHIKEY NJKDOADNQSYQEV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107915.txt b/BAFG/MSBNK-BAFG-CSL2311107915.txt index 0e3cf15fb13..d2523114106 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107915.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107915.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C(=O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I CH$IUPAC: InChI=1S/C17H22I3N3O8/c1-23(9(29)6-26)15-13(19)10(16(30)21-2-7(27)4-24)12(18)11(14(15)20)17(31)22-3-8(28)5-25/h7-8,24-28H,2-6H2,1H3,(H,21,30)(H,22,31) CH$LINK: CAS 78649-41-9 CH$LINK: INCHIKEY NJKDOADNQSYQEV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107916.txt b/BAFG/MSBNK-BAFG-CSL2311107916.txt index 386a559fe1b..aba5a3b4cc7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107916.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107916.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C(=O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I CH$IUPAC: InChI=1S/C17H22I3N3O8/c1-23(9(29)6-26)15-13(19)10(16(30)21-2-7(27)4-24)12(18)11(14(15)20)17(31)22-3-8(28)5-25/h7-8,24-28H,2-6H2,1H3,(H,21,30)(H,22,31) CH$LINK: CAS 78649-41-9 CH$LINK: INCHIKEY NJKDOADNQSYQEV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107917.txt b/BAFG/MSBNK-BAFG-CSL2311107917.txt index 8b3486ad923..5a822197613 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107917.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107917.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C(=O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I CH$IUPAC: InChI=1S/C17H22I3N3O8/c1-23(9(29)6-26)15-13(19)10(16(30)21-2-7(27)4-24)12(18)11(14(15)20)17(31)22-3-8(28)5-25/h7-8,24-28H,2-6H2,1H3,(H,21,30)(H,22,31) CH$LINK: CAS 78649-41-9 CH$LINK: INCHIKEY NJKDOADNQSYQEV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107918.txt b/BAFG/MSBNK-BAFG-CSL2311107918.txt index d33ef1e92dd..2ce1ca5e307 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107918.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107918.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)C#C/C=C/CNCc1cccc2ccccc12 CH$IUPAC: InChI=1S/C20H23N/c1-20(2,3)14-7-4-8-15-21-16-18-12-9-11-17-10-5-6-13-19(17)18/h4-6,8-13,21H,15-16H2,1-3H3/b8-4+ CH$LINK: CAS 99473-11-7 CH$LINK: INCHIKEY IZJZLXQHMWUCIC-XBXARRHUSA-N +CH$LINK: ChemOnt CHEMONTID:0000023; Organic compounds; Benzenoids; Naphthalenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107919.txt b/BAFG/MSBNK-BAFG-CSL2311107919.txt index eed08ca9e0f..3a50980ad54 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107919.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107919.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)C#C/C=C/CNCc1cccc2ccccc12 CH$IUPAC: InChI=1S/C20H23N/c1-20(2,3)14-7-4-8-15-21-16-18-12-9-11-17-10-5-6-13-19(17)18/h4-6,8-13,21H,15-16H2,1-3H3/b8-4+ CH$LINK: CAS 99473-11-7 CH$LINK: INCHIKEY IZJZLXQHMWUCIC-XBXARRHUSA-N +CH$LINK: ChemOnt CHEMONTID:0000023; Organic compounds; Benzenoids; Naphthalenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107920.txt b/BAFG/MSBNK-BAFG-CSL2311107920.txt index 31c1b5e9414..92daec5af7e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107920.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107920.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)C#C/C=C/CNCc1cccc2ccccc12 CH$IUPAC: InChI=1S/C20H23N/c1-20(2,3)14-7-4-8-15-21-16-18-12-9-11-17-10-5-6-13-19(17)18/h4-6,8-13,21H,15-16H2,1-3H3/b8-4+ CH$LINK: CAS 99473-11-7 CH$LINK: INCHIKEY IZJZLXQHMWUCIC-XBXARRHUSA-N +CH$LINK: ChemOnt CHEMONTID:0000023; Organic compounds; Benzenoids; Naphthalenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107921.txt b/BAFG/MSBNK-BAFG-CSL2311107921.txt index 09447c22ba5..f29df092732 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107921.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107921.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)C#C/C=C/CNCc1cccc2ccccc12 CH$IUPAC: InChI=1S/C20H23N/c1-20(2,3)14-7-4-8-15-21-16-18-12-9-11-17-10-5-6-13-19(17)18/h4-6,8-13,21H,15-16H2,1-3H3/b8-4+ CH$LINK: CAS 99473-11-7 CH$LINK: INCHIKEY IZJZLXQHMWUCIC-XBXARRHUSA-N +CH$LINK: ChemOnt CHEMONTID:0000023; Organic compounds; Benzenoids; Naphthalenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107922.txt b/BAFG/MSBNK-BAFG-CSL2311107922.txt index 459e72a30db..e94d5e421b1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107922.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107922.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)C#C/C=C/CNCc1cccc2ccccc12 CH$IUPAC: InChI=1S/C20H23N/c1-20(2,3)14-7-4-8-15-21-16-18-12-9-11-17-10-5-6-13-19(17)18/h4-6,8-13,21H,15-16H2,1-3H3/b8-4+ CH$LINK: CAS 99473-11-7 CH$LINK: INCHIKEY IZJZLXQHMWUCIC-XBXARRHUSA-N +CH$LINK: ChemOnt CHEMONTID:0000023; Organic compounds; Benzenoids; Naphthalenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107923.txt b/BAFG/MSBNK-BAFG-CSL2311107923.txt index 9e1b8e6625c..00132e84747 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107923.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107923.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)C#C/C=C/CNCc1cccc2ccccc12 CH$IUPAC: InChI=1S/C20H23N/c1-20(2,3)14-7-4-8-15-21-16-18-12-9-11-17-10-5-6-13-19(17)18/h4-6,8-13,21H,15-16H2,1-3H3/b8-4+ CH$LINK: CAS 99473-11-7 CH$LINK: INCHIKEY IZJZLXQHMWUCIC-XBXARRHUSA-N +CH$LINK: ChemOnt CHEMONTID:0000023; Organic compounds; Benzenoids; Naphthalenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107924.txt b/BAFG/MSBNK-BAFG-CSL2311107924.txt index 708e99ca49a..5efd41372e1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107924.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107924.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)C#C/C=C/CNCc1cccc2ccccc12 CH$IUPAC: InChI=1S/C20H23N/c1-20(2,3)14-7-4-8-15-21-16-18-12-9-11-17-10-5-6-13-19(17)18/h4-6,8-13,21H,15-16H2,1-3H3/b8-4+ CH$LINK: CAS 99473-11-7 CH$LINK: INCHIKEY IZJZLXQHMWUCIC-XBXARRHUSA-N +CH$LINK: ChemOnt CHEMONTID:0000023; Organic compounds; Benzenoids; Naphthalenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107925.txt b/BAFG/MSBNK-BAFG-CSL2311107925.txt index f86b3c2a1e4..f050fcbe799 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107925.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107925.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)C#C/C=C/CNCc1cccc2ccccc12 CH$IUPAC: InChI=1S/C20H23N/c1-20(2,3)14-7-4-8-15-21-16-18-12-9-11-17-10-5-6-13-19(17)18/h4-6,8-13,21H,15-16H2,1-3H3/b8-4+ CH$LINK: CAS 99473-11-7 CH$LINK: INCHIKEY IZJZLXQHMWUCIC-XBXARRHUSA-N +CH$LINK: ChemOnt CHEMONTID:0000023; Organic compounds; Benzenoids; Naphthalenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107926.txt b/BAFG/MSBNK-BAFG-CSL2311107926.txt index bbf049d9652..77753184321 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107926.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107926.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)C#C/C=C/CNCc1cccc2ccccc12 CH$IUPAC: InChI=1S/C20H23N/c1-20(2,3)14-7-4-8-15-21-16-18-12-9-11-17-10-5-6-13-19(17)18/h4-6,8-13,21H,15-16H2,1-3H3/b8-4+ CH$LINK: CAS 99473-11-7 CH$LINK: INCHIKEY IZJZLXQHMWUCIC-XBXARRHUSA-N +CH$LINK: ChemOnt CHEMONTID:0000023; Organic compounds; Benzenoids; Naphthalenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107927.txt b/BAFG/MSBNK-BAFG-CSL2311107927.txt index fb3f874011b..23472382138 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107927.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107927.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)C#C/C=C/CNCc1cccc2ccccc12 CH$IUPAC: InChI=1S/C20H23N/c1-20(2,3)14-7-4-8-15-21-16-18-12-9-11-17-10-5-6-13-19(17)18/h4-6,8-13,21H,15-16H2,1-3H3/b8-4+ CH$LINK: CAS 99473-11-7 CH$LINK: INCHIKEY IZJZLXQHMWUCIC-XBXARRHUSA-N +CH$LINK: ChemOnt CHEMONTID:0000023; Organic compounds; Benzenoids; Naphthalenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107928.txt b/BAFG/MSBNK-BAFG-CSL2311107928.txt index 355aede2180..0cae24e6713 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107928.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107928.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)C#C/C=C/CNCc1cccc2ccccc12 CH$IUPAC: InChI=1S/C20H23N/c1-20(2,3)14-7-4-8-15-21-16-18-12-9-11-17-10-5-6-13-19(17)18/h4-6,8-13,21H,15-16H2,1-3H3/b8-4+ CH$LINK: CAS 99473-11-7 CH$LINK: INCHIKEY IZJZLXQHMWUCIC-XBXARRHUSA-N +CH$LINK: ChemOnt CHEMONTID:0000023; Organic compounds; Benzenoids; Naphthalenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107929.txt b/BAFG/MSBNK-BAFG-CSL2311107929.txt index 61a5fe49d8d..0ad0904a7b8 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107929.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107929.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)C#C/C=C/CNCc1cccc2ccccc12 CH$IUPAC: InChI=1S/C20H23N/c1-20(2,3)14-7-4-8-15-21-16-18-12-9-11-17-10-5-6-13-19(17)18/h4-6,8-13,21H,15-16H2,1-3H3/b8-4+ CH$LINK: CAS 99473-11-7 CH$LINK: INCHIKEY IZJZLXQHMWUCIC-XBXARRHUSA-N +CH$LINK: ChemOnt CHEMONTID:0000023; Organic compounds; Benzenoids; Naphthalenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107930.txt b/BAFG/MSBNK-BAFG-CSL2311107930.txt index 6821cce37a7..cc1abd6a2b4 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107930.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107930.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)C#C/C=C/CNCc1cccc2ccccc12 CH$IUPAC: InChI=1S/C20H23N/c1-20(2,3)14-7-4-8-15-21-16-18-12-9-11-17-10-5-6-13-19(17)18/h4-6,8-13,21H,15-16H2,1-3H3/b8-4+ CH$LINK: CAS 99473-11-7 CH$LINK: INCHIKEY IZJZLXQHMWUCIC-XBXARRHUSA-N +CH$LINK: ChemOnt CHEMONTID:0000023; Organic compounds; Benzenoids; Naphthalenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107931.txt b/BAFG/MSBNK-BAFG-CSL2311107931.txt index 649a4f8030b..31a2ab51de9 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107931.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107931.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)C#C/C=C/CNCc1cccc2ccccc12 CH$IUPAC: InChI=1S/C20H23N/c1-20(2,3)14-7-4-8-15-21-16-18-12-9-11-17-10-5-6-13-19(17)18/h4-6,8-13,21H,15-16H2,1-3H3/b8-4+ CH$LINK: CAS 99473-11-7 CH$LINK: INCHIKEY IZJZLXQHMWUCIC-XBXARRHUSA-N +CH$LINK: ChemOnt CHEMONTID:0000023; Organic compounds; Benzenoids; Naphthalenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107932.txt b/BAFG/MSBNK-BAFG-CSL2311107932.txt index 72f42c312fa..e28eb8ee349 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107932.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107932.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)C#C/C=C/CNCc1cccc2ccccc12 CH$IUPAC: InChI=1S/C20H23N/c1-20(2,3)14-7-4-8-15-21-16-18-12-9-11-17-10-5-6-13-19(17)18/h4-6,8-13,21H,15-16H2,1-3H3/b8-4+ CH$LINK: CAS 99473-11-7 CH$LINK: INCHIKEY IZJZLXQHMWUCIC-XBXARRHUSA-N +CH$LINK: ChemOnt CHEMONTID:0000023; Organic compounds; Benzenoids; Naphthalenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107933.txt b/BAFG/MSBNK-BAFG-CSL2311107933.txt index d556c61159f..925b0990227 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107933.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107933.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)C#C/C=C/CNCc1cccc2ccccc12 CH$IUPAC: InChI=1S/C20H23N/c1-20(2,3)14-7-4-8-15-21-16-18-12-9-11-17-10-5-6-13-19(17)18/h4-6,8-13,21H,15-16H2,1-3H3/b8-4+ CH$LINK: CAS 99473-11-7 CH$LINK: INCHIKEY IZJZLXQHMWUCIC-XBXARRHUSA-N +CH$LINK: ChemOnt CHEMONTID:0000023; Organic compounds; Benzenoids; Naphthalenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107934.txt b/BAFG/MSBNK-BAFG-CSL2311107934.txt index 3db1a984d5e..8d741635fa1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107934.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107934.txt @@ -15,6 +15,7 @@ CH$SMILES: CCn1cc(c(=O)c2c1c(c(c(c2)F)N3CCNC(C3)C)F)C(=O)O CH$IUPAC: InChI=1S/C17H19F2N3O3/c1-3-21-8-11(17(24)25)16(23)10-6-12(18)15(13(19)14(10)21)22-5-4-20-9(2)7-22/h6,8-9,20H,3-5,7H2,1-2H3,(H,24,25) CH$LINK: CAS 98079-62-0 CH$LINK: INCHIKEY ZEKZLJVOYLTDKK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002552; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Quinoline carboxylic acids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107935.txt b/BAFG/MSBNK-BAFG-CSL2311107935.txt index a130c4a1e18..fd2c010d9fc 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107935.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107935.txt @@ -15,6 +15,7 @@ CH$SMILES: CCn1cc(c(=O)c2c1c(c(c(c2)F)N3CCNC(C3)C)F)C(=O)O CH$IUPAC: InChI=1S/C17H19F2N3O3/c1-3-21-8-11(17(24)25)16(23)10-6-12(18)15(13(19)14(10)21)22-5-4-20-9(2)7-22/h6,8-9,20H,3-5,7H2,1-2H3,(H,24,25) CH$LINK: CAS 98079-62-0 CH$LINK: INCHIKEY ZEKZLJVOYLTDKK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002552; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Quinoline carboxylic acids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107936.txt b/BAFG/MSBNK-BAFG-CSL2311107936.txt index 50f53d59bbf..e00a4e06c33 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107936.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107936.txt @@ -15,6 +15,7 @@ CH$SMILES: CCn1cc(c(=O)c2c1c(c(c(c2)F)N3CCNC(C3)C)F)C(=O)O CH$IUPAC: InChI=1S/C17H19F2N3O3/c1-3-21-8-11(17(24)25)16(23)10-6-12(18)15(13(19)14(10)21)22-5-4-20-9(2)7-22/h6,8-9,20H,3-5,7H2,1-2H3,(H,24,25) CH$LINK: CAS 98079-62-0 CH$LINK: INCHIKEY ZEKZLJVOYLTDKK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002552; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Quinoline carboxylic acids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107937.txt b/BAFG/MSBNK-BAFG-CSL2311107937.txt index 220e55f8ec9..af6a3ed3c8e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107937.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107937.txt @@ -15,6 +15,7 @@ CH$SMILES: CCn1cc(c(=O)c2c1c(c(c(c2)F)N3CCNC(C3)C)F)C(=O)O CH$IUPAC: InChI=1S/C17H19F2N3O3/c1-3-21-8-11(17(24)25)16(23)10-6-12(18)15(13(19)14(10)21)22-5-4-20-9(2)7-22/h6,8-9,20H,3-5,7H2,1-2H3,(H,24,25) CH$LINK: CAS 98079-62-0 CH$LINK: INCHIKEY ZEKZLJVOYLTDKK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002552; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Quinoline carboxylic acids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107938.txt b/BAFG/MSBNK-BAFG-CSL2311107938.txt index 2e280444184..70f1a96b535 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107938.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107938.txt @@ -15,6 +15,7 @@ CH$SMILES: CCn1cc(c(=O)c2c1c(c(c(c2)F)N3CCNC(C3)C)F)C(=O)O CH$IUPAC: InChI=1S/C17H19F2N3O3/c1-3-21-8-11(17(24)25)16(23)10-6-12(18)15(13(19)14(10)21)22-5-4-20-9(2)7-22/h6,8-9,20H,3-5,7H2,1-2H3,(H,24,25) CH$LINK: CAS 98079-62-0 CH$LINK: INCHIKEY ZEKZLJVOYLTDKK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002552; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Quinoline carboxylic acids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107939.txt b/BAFG/MSBNK-BAFG-CSL2311107939.txt index bf093412f46..1354940137d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107939.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107939.txt @@ -15,6 +15,7 @@ CH$SMILES: CCn1cc(c(=O)c2c1c(c(c(c2)F)N3CCNC(C3)C)F)C(=O)O CH$IUPAC: InChI=1S/C17H19F2N3O3/c1-3-21-8-11(17(24)25)16(23)10-6-12(18)15(13(19)14(10)21)22-5-4-20-9(2)7-22/h6,8-9,20H,3-5,7H2,1-2H3,(H,24,25) CH$LINK: CAS 98079-62-0 CH$LINK: INCHIKEY ZEKZLJVOYLTDKK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002552; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Quinoline carboxylic acids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107940.txt b/BAFG/MSBNK-BAFG-CSL2311107940.txt index 784ec236a2f..adb39c3978b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107940.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107940.txt @@ -15,6 +15,7 @@ CH$SMILES: CCn1cc(c(=O)c2c1c(c(c(c2)F)N3CCNC(C3)C)F)C(=O)O CH$IUPAC: InChI=1S/C17H19F2N3O3/c1-3-21-8-11(17(24)25)16(23)10-6-12(18)15(13(19)14(10)21)22-5-4-20-9(2)7-22/h6,8-9,20H,3-5,7H2,1-2H3,(H,24,25) CH$LINK: CAS 98079-62-0 CH$LINK: INCHIKEY ZEKZLJVOYLTDKK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002552; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Quinoline carboxylic acids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107941.txt b/BAFG/MSBNK-BAFG-CSL2311107941.txt index 4d418fc17d8..c37f6189127 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107941.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107941.txt @@ -15,6 +15,7 @@ CH$SMILES: CCn1cc(c(=O)c2c1c(c(c(c2)F)N3CCNC(C3)C)F)C(=O)O CH$IUPAC: InChI=1S/C17H19F2N3O3/c1-3-21-8-11(17(24)25)16(23)10-6-12(18)15(13(19)14(10)21)22-5-4-20-9(2)7-22/h6,8-9,20H,3-5,7H2,1-2H3,(H,24,25) CH$LINK: CAS 98079-62-0 CH$LINK: INCHIKEY ZEKZLJVOYLTDKK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002552; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Quinoline carboxylic acids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107942.txt b/BAFG/MSBNK-BAFG-CSL2311107942.txt index 80d28f819b8..b06be274f22 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107942.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107942.txt @@ -15,6 +15,7 @@ CH$SMILES: CCn1cc(c(=O)c2c1c(c(c(c2)F)N3CCNC(C3)C)F)C(=O)O CH$IUPAC: InChI=1S/C17H19F2N3O3/c1-3-21-8-11(17(24)25)16(23)10-6-12(18)15(13(19)14(10)21)22-5-4-20-9(2)7-22/h6,8-9,20H,3-5,7H2,1-2H3,(H,24,25) CH$LINK: CAS 98079-62-0 CH$LINK: INCHIKEY ZEKZLJVOYLTDKK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002552; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Quinoline carboxylic acids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107943.txt b/BAFG/MSBNK-BAFG-CSL2311107943.txt index 99620937e81..21ed45f1f88 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107943.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107943.txt @@ -15,6 +15,7 @@ CH$SMILES: CCn1cc(c(=O)c2c1c(c(c(c2)F)N3CCNC(C3)C)F)C(=O)O CH$IUPAC: InChI=1S/C17H19F2N3O3/c1-3-21-8-11(17(24)25)16(23)10-6-12(18)15(13(19)14(10)21)22-5-4-20-9(2)7-22/h6,8-9,20H,3-5,7H2,1-2H3,(H,24,25) CH$LINK: CAS 98079-62-0 CH$LINK: INCHIKEY ZEKZLJVOYLTDKK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002552; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Quinoline carboxylic acids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107944.txt b/BAFG/MSBNK-BAFG-CSL2311107944.txt index c0d45e0f426..1e9e52fc3f8 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107944.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107944.txt @@ -15,6 +15,7 @@ CH$SMILES: CCn1cc(c(=O)c2c1c(c(c(c2)F)N3CCNC(C3)C)F)C(=O)O CH$IUPAC: InChI=1S/C17H19F2N3O3/c1-3-21-8-11(17(24)25)16(23)10-6-12(18)15(13(19)14(10)21)22-5-4-20-9(2)7-22/h6,8-9,20H,3-5,7H2,1-2H3,(H,24,25) CH$LINK: CAS 98079-62-0 CH$LINK: INCHIKEY ZEKZLJVOYLTDKK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002552; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Quinoline carboxylic acids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107945.txt b/BAFG/MSBNK-BAFG-CSL2311107945.txt index 4ea7b189f7e..e6a5fad9788 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107945.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107945.txt @@ -15,6 +15,7 @@ CH$SMILES: CCn1cc(c(=O)c2c1c(c(c(c2)F)N3CCNC(C3)C)F)C(=O)O CH$IUPAC: InChI=1S/C17H19F2N3O3/c1-3-21-8-11(17(24)25)16(23)10-6-12(18)15(13(19)14(10)21)22-5-4-20-9(2)7-22/h6,8-9,20H,3-5,7H2,1-2H3,(H,24,25) CH$LINK: CAS 98079-62-0 CH$LINK: INCHIKEY ZEKZLJVOYLTDKK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002552; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Quinoline carboxylic acids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107946.txt b/BAFG/MSBNK-BAFG-CSL2311107946.txt index 88a9c53592d..59fa0f8b0f2 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107946.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107946.txt @@ -15,6 +15,7 @@ CH$SMILES: CCn1cc(c(=O)c2c1c(c(c(c2)F)N3CCNC(C3)C)F)C(=O)O CH$IUPAC: InChI=1S/C17H19F2N3O3/c1-3-21-8-11(17(24)25)16(23)10-6-12(18)15(13(19)14(10)21)22-5-4-20-9(2)7-22/h6,8-9,20H,3-5,7H2,1-2H3,(H,24,25) CH$LINK: CAS 98079-62-0 CH$LINK: INCHIKEY ZEKZLJVOYLTDKK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002552; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Quinoline carboxylic acids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107947.txt b/BAFG/MSBNK-BAFG-CSL2311107947.txt index c8dfc8a3b36..ca7bbf2f488 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107947.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107947.txt @@ -15,6 +15,7 @@ CH$SMILES: CCn1cc(c(=O)c2c1c(c(c(c2)F)N3CCNC(C3)C)F)C(=O)O CH$IUPAC: InChI=1S/C17H19F2N3O3/c1-3-21-8-11(17(24)25)16(23)10-6-12(18)15(13(19)14(10)21)22-5-4-20-9(2)7-22/h6,8-9,20H,3-5,7H2,1-2H3,(H,24,25) CH$LINK: CAS 98079-62-0 CH$LINK: INCHIKEY ZEKZLJVOYLTDKK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002552; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Quinoline carboxylic acids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107948.txt b/BAFG/MSBNK-BAFG-CSL2311107948.txt index 65034bed5e1..8169837ba4d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107948.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107948.txt @@ -15,6 +15,7 @@ CH$SMILES: OCC1OC(C(O)C1O)N2NC=C3C(=O)N=CN=C23 CH$IUPAC: InChI=1S/C10H12N4O5/c15-2-5-6(16)7(17)10(19-5)14-8-4(1-13-14)9(18)12-3-11-8/h1,3,5-7,10,13,15-17H,2H2 CH$LINK: CAS 16220-07-8 CH$LINK: INCHIKEY UKNHQPDCWMADJW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003750; Organic compounds; Nucleosides, nucleotides, and analogues; Pyrazolo[3,4-d]pyrimidine glycosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107949.txt b/BAFG/MSBNK-BAFG-CSL2311107949.txt index ed94afc1c2b..deb1160789d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107949.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107949.txt @@ -15,6 +15,7 @@ CH$SMILES: OCC1OC(C(O)C1O)N2NC=C3C(=O)N=CN=C23 CH$IUPAC: InChI=1S/C10H12N4O5/c15-2-5-6(16)7(17)10(19-5)14-8-4(1-13-14)9(18)12-3-11-8/h1,3,5-7,10,13,15-17H,2H2 CH$LINK: CAS 16220-07-8 CH$LINK: INCHIKEY UKNHQPDCWMADJW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003750; Organic compounds; Nucleosides, nucleotides, and analogues; Pyrazolo[3,4-d]pyrimidine glycosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107950.txt b/BAFG/MSBNK-BAFG-CSL2311107950.txt index 02b81e6cf44..5288f54471e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107950.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107950.txt @@ -15,6 +15,7 @@ CH$SMILES: OCC1OC(C(O)C1O)N2NC=C3C(=O)N=CN=C23 CH$IUPAC: InChI=1S/C10H12N4O5/c15-2-5-6(16)7(17)10(19-5)14-8-4(1-13-14)9(18)12-3-11-8/h1,3,5-7,10,13,15-17H,2H2 CH$LINK: CAS 16220-07-8 CH$LINK: INCHIKEY UKNHQPDCWMADJW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003750; Organic compounds; Nucleosides, nucleotides, and analogues; Pyrazolo[3,4-d]pyrimidine glycosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107951.txt b/BAFG/MSBNK-BAFG-CSL2311107951.txt index 9a49b548851..b126f8ad8df 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107951.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107951.txt @@ -15,6 +15,7 @@ CH$SMILES: OCC1OC(C(O)C1O)N2NC=C3C(=O)N=CN=C23 CH$IUPAC: InChI=1S/C10H12N4O5/c15-2-5-6(16)7(17)10(19-5)14-8-4(1-13-14)9(18)12-3-11-8/h1,3,5-7,10,13,15-17H,2H2 CH$LINK: CAS 16220-07-8 CH$LINK: INCHIKEY UKNHQPDCWMADJW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003750; Organic compounds; Nucleosides, nucleotides, and analogues; Pyrazolo[3,4-d]pyrimidine glycosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107952.txt b/BAFG/MSBNK-BAFG-CSL2311107952.txt index ea0b880afe7..e6f60b41236 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107952.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107952.txt @@ -15,6 +15,7 @@ CH$SMILES: OCC1OC(C(O)C1O)N2NC=C3C(=O)N=CN=C23 CH$IUPAC: InChI=1S/C10H12N4O5/c15-2-5-6(16)7(17)10(19-5)14-8-4(1-13-14)9(18)12-3-11-8/h1,3,5-7,10,13,15-17H,2H2 CH$LINK: CAS 16220-07-8 CH$LINK: INCHIKEY UKNHQPDCWMADJW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003750; Organic compounds; Nucleosides, nucleotides, and analogues; Pyrazolo[3,4-d]pyrimidine glycosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107953.txt b/BAFG/MSBNK-BAFG-CSL2311107953.txt index 8ac88422a58..196e0f0a29c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107953.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107953.txt @@ -15,6 +15,7 @@ CH$SMILES: OCC1OC(C(O)C1O)N2NC=C3C(=O)N=CN=C23 CH$IUPAC: InChI=1S/C10H12N4O5/c15-2-5-6(16)7(17)10(19-5)14-8-4(1-13-14)9(18)12-3-11-8/h1,3,5-7,10,13,15-17H,2H2 CH$LINK: CAS 16220-07-8 CH$LINK: INCHIKEY UKNHQPDCWMADJW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003750; Organic compounds; Nucleosides, nucleotides, and analogues; Pyrazolo[3,4-d]pyrimidine glycosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107954.txt b/BAFG/MSBNK-BAFG-CSL2311107954.txt index 869ddf81a49..7f20b72a8d0 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107954.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107954.txt @@ -15,6 +15,7 @@ CH$SMILES: OCC1OC(C(O)C1O)N2NC=C3C(=O)N=CN=C23 CH$IUPAC: InChI=1S/C10H12N4O5/c15-2-5-6(16)7(17)10(19-5)14-8-4(1-13-14)9(18)12-3-11-8/h1,3,5-7,10,13,15-17H,2H2 CH$LINK: CAS 16220-07-8 CH$LINK: INCHIKEY UKNHQPDCWMADJW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003750; Organic compounds; Nucleosides, nucleotides, and analogues; Pyrazolo[3,4-d]pyrimidine glycosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107955.txt b/BAFG/MSBNK-BAFG-CSL2311107955.txt index 099105a4459..a594e31d3a5 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107955.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107955.txt @@ -15,6 +15,7 @@ CH$SMILES: OCC1OC(C(O)C1O)N2NC=C3C(=O)N=CN=C23 CH$IUPAC: InChI=1S/C10H12N4O5/c15-2-5-6(16)7(17)10(19-5)14-8-4(1-13-14)9(18)12-3-11-8/h1,3,5-7,10,13,15-17H,2H2 CH$LINK: CAS 16220-07-8 CH$LINK: INCHIKEY UKNHQPDCWMADJW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003750; Organic compounds; Nucleosides, nucleotides, and analogues; Pyrazolo[3,4-d]pyrimidine glycosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107956.txt b/BAFG/MSBNK-BAFG-CSL2311107956.txt index d0856c7e791..2dab3b25aa6 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107956.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107956.txt @@ -15,6 +15,7 @@ CH$SMILES: OCC1OC(C(O)C1O)N2NC=C3C(=O)N=CN=C23 CH$IUPAC: InChI=1S/C10H12N4O5/c15-2-5-6(16)7(17)10(19-5)14-8-4(1-13-14)9(18)12-3-11-8/h1,3,5-7,10,13,15-17H,2H2 CH$LINK: CAS 16220-07-8 CH$LINK: INCHIKEY UKNHQPDCWMADJW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003750; Organic compounds; Nucleosides, nucleotides, and analogues; Pyrazolo[3,4-d]pyrimidine glycosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107957.txt b/BAFG/MSBNK-BAFG-CSL2311107957.txt index f8b677cc6b8..0b65c65fa1d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107957.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107957.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNc1nc(Cl)nc(NC(C)C)n1 CH$IUPAC: InChI=1S/C8H14ClN5/c1-4-10-7-12-6(9)13-8(14-7)11-5(2)3/h5H,4H2,1-3H3,(H2,10,11,12,13,14) CH$LINK: CAS 1912-24-9 CH$LINK: INCHIKEY MXWJVTOOROXGIU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004105; Organic compounds; Organoheterocyclic compounds; Triazines; 1,3,5-triazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107958.txt b/BAFG/MSBNK-BAFG-CSL2311107958.txt index 82deed3c1c3..fb172475ffa 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107958.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107958.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNc1nc(Cl)nc(NC(C)C)n1 CH$IUPAC: InChI=1S/C8H14ClN5/c1-4-10-7-12-6(9)13-8(14-7)11-5(2)3/h5H,4H2,1-3H3,(H2,10,11,12,13,14) CH$LINK: CAS 1912-24-9 CH$LINK: INCHIKEY MXWJVTOOROXGIU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004105; Organic compounds; Organoheterocyclic compounds; Triazines; 1,3,5-triazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107959.txt b/BAFG/MSBNK-BAFG-CSL2311107959.txt index b2b4f225c05..021f5a533e8 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107959.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107959.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNc1nc(Cl)nc(NC(C)C)n1 CH$IUPAC: InChI=1S/C8H14ClN5/c1-4-10-7-12-6(9)13-8(14-7)11-5(2)3/h5H,4H2,1-3H3,(H2,10,11,12,13,14) CH$LINK: CAS 1912-24-9 CH$LINK: INCHIKEY MXWJVTOOROXGIU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004105; Organic compounds; Organoheterocyclic compounds; Triazines; 1,3,5-triazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107960.txt b/BAFG/MSBNK-BAFG-CSL2311107960.txt index 932b628c9ea..2669a19f0b6 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107960.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107960.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNc1nc(Cl)nc(NC(C)C)n1 CH$IUPAC: InChI=1S/C8H14ClN5/c1-4-10-7-12-6(9)13-8(14-7)11-5(2)3/h5H,4H2,1-3H3,(H2,10,11,12,13,14) CH$LINK: CAS 1912-24-9 CH$LINK: INCHIKEY MXWJVTOOROXGIU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004105; Organic compounds; Organoheterocyclic compounds; Triazines; 1,3,5-triazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107961.txt b/BAFG/MSBNK-BAFG-CSL2311107961.txt index 54c1a34d8e1..a6ec15ab701 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107961.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107961.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNc1nc(Cl)nc(NC(C)C)n1 CH$IUPAC: InChI=1S/C8H14ClN5/c1-4-10-7-12-6(9)13-8(14-7)11-5(2)3/h5H,4H2,1-3H3,(H2,10,11,12,13,14) CH$LINK: CAS 1912-24-9 CH$LINK: INCHIKEY MXWJVTOOROXGIU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004105; Organic compounds; Organoheterocyclic compounds; Triazines; 1,3,5-triazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107962.txt b/BAFG/MSBNK-BAFG-CSL2311107962.txt index 7f35ee89e76..79ab80efa4e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107962.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107962.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNc1nc(Cl)nc(NC(C)C)n1 CH$IUPAC: InChI=1S/C8H14ClN5/c1-4-10-7-12-6(9)13-8(14-7)11-5(2)3/h5H,4H2,1-3H3,(H2,10,11,12,13,14) CH$LINK: CAS 1912-24-9 CH$LINK: INCHIKEY MXWJVTOOROXGIU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004105; Organic compounds; Organoheterocyclic compounds; Triazines; 1,3,5-triazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107963.txt b/BAFG/MSBNK-BAFG-CSL2311107963.txt index 92447438309..3bd37d11ca6 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107963.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107963.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNc1nc(Cl)nc(NC(C)C)n1 CH$IUPAC: InChI=1S/C8H14ClN5/c1-4-10-7-12-6(9)13-8(14-7)11-5(2)3/h5H,4H2,1-3H3,(H2,10,11,12,13,14) CH$LINK: CAS 1912-24-9 CH$LINK: INCHIKEY MXWJVTOOROXGIU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004105; Organic compounds; Organoheterocyclic compounds; Triazines; 1,3,5-triazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107964.txt b/BAFG/MSBNK-BAFG-CSL2311107964.txt index 88e8d5b933a..536b18466ce 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107964.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107964.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNc1nc(Cl)nc(NC(C)C)n1 CH$IUPAC: InChI=1S/C8H14ClN5/c1-4-10-7-12-6(9)13-8(14-7)11-5(2)3/h5H,4H2,1-3H3,(H2,10,11,12,13,14) CH$LINK: CAS 1912-24-9 CH$LINK: INCHIKEY MXWJVTOOROXGIU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004105; Organic compounds; Organoheterocyclic compounds; Triazines; 1,3,5-triazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107965.txt b/BAFG/MSBNK-BAFG-CSL2311107965.txt index e14af9977a1..10d3b777d4d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107965.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107965.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNc1nc(Cl)nc(NC(C)C)n1 CH$IUPAC: InChI=1S/C8H14ClN5/c1-4-10-7-12-6(9)13-8(14-7)11-5(2)3/h5H,4H2,1-3H3,(H2,10,11,12,13,14) CH$LINK: CAS 1912-24-9 CH$LINK: INCHIKEY MXWJVTOOROXGIU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004105; Organic compounds; Organoheterocyclic compounds; Triazines; 1,3,5-triazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107966.txt b/BAFG/MSBNK-BAFG-CSL2311107966.txt index c82d2e9165c..853b2a0bdc7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107966.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107966.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNc1nc(Cl)nc(NC(C)C)n1 CH$IUPAC: InChI=1S/C8H14ClN5/c1-4-10-7-12-6(9)13-8(14-7)11-5(2)3/h5H,4H2,1-3H3,(H2,10,11,12,13,14) CH$LINK: CAS 1912-24-9 CH$LINK: INCHIKEY MXWJVTOOROXGIU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004105; Organic compounds; Organoheterocyclic compounds; Triazines; 1,3,5-triazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107967.txt b/BAFG/MSBNK-BAFG-CSL2311107967.txt index 0b8fd426169..7126b0f0d5d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107967.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107967.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNc1nc(Cl)nc(NC(C)C)n1 CH$IUPAC: InChI=1S/C8H14ClN5/c1-4-10-7-12-6(9)13-8(14-7)11-5(2)3/h5H,4H2,1-3H3,(H2,10,11,12,13,14) CH$LINK: CAS 1912-24-9 CH$LINK: INCHIKEY MXWJVTOOROXGIU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004105; Organic compounds; Organoheterocyclic compounds; Triazines; 1,3,5-triazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107968.txt b/BAFG/MSBNK-BAFG-CSL2311107968.txt index fbaee41824a..a132f41edbe 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107968.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107968.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNc1nc(Cl)nc(NC(C)C)n1 CH$IUPAC: InChI=1S/C8H14ClN5/c1-4-10-7-12-6(9)13-8(14-7)11-5(2)3/h5H,4H2,1-3H3,(H2,10,11,12,13,14) CH$LINK: CAS 1912-24-9 CH$LINK: INCHIKEY MXWJVTOOROXGIU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004105; Organic compounds; Organoheterocyclic compounds; Triazines; 1,3,5-triazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107969.txt b/BAFG/MSBNK-BAFG-CSL2311107969.txt index b5e5a8fead6..e0034141bcc 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107969.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107969.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNc1nc(Cl)nc(NC(C)C)n1 CH$IUPAC: InChI=1S/C8H14ClN5/c1-4-10-7-12-6(9)13-8(14-7)11-5(2)3/h5H,4H2,1-3H3,(H2,10,11,12,13,14) CH$LINK: CAS 1912-24-9 CH$LINK: INCHIKEY MXWJVTOOROXGIU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004105; Organic compounds; Organoheterocyclic compounds; Triazines; 1,3,5-triazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107970.txt b/BAFG/MSBNK-BAFG-CSL2311107970.txt index 8840190bd51..6b60433116e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107970.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107970.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNc1nc(Cl)nc(NC(C)C)n1 CH$IUPAC: InChI=1S/C8H14ClN5/c1-4-10-7-12-6(9)13-8(14-7)11-5(2)3/h5H,4H2,1-3H3,(H2,10,11,12,13,14) CH$LINK: CAS 1912-24-9 CH$LINK: INCHIKEY MXWJVTOOROXGIU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004105; Organic compounds; Organoheterocyclic compounds; Triazines; 1,3,5-triazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107971.txt b/BAFG/MSBNK-BAFG-CSL2311107971.txt index e8eee34c558..bf4ce64220e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107971.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107971.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNc1nc(Cl)nc(NC(C)C)n1 CH$IUPAC: InChI=1S/C8H14ClN5/c1-4-10-7-12-6(9)13-8(14-7)11-5(2)3/h5H,4H2,1-3H3,(H2,10,11,12,13,14) CH$LINK: CAS 1912-24-9 CH$LINK: INCHIKEY MXWJVTOOROXGIU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004105; Organic compounds; Organoheterocyclic compounds; Triazines; 1,3,5-triazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107972.txt b/BAFG/MSBNK-BAFG-CSL2311107972.txt index b2ba9431c62..3d0da1003f1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107972.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107972.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNc1nc(Cl)nc(NC(C)C)n1 CH$IUPAC: InChI=1S/C8H14ClN5/c1-4-10-7-12-6(9)13-8(14-7)11-5(2)3/h5H,4H2,1-3H3,(H2,10,11,12,13,14) CH$LINK: CAS 1912-24-9 CH$LINK: INCHIKEY MXWJVTOOROXGIU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004105; Organic compounds; Organoheterocyclic compounds; Triazines; 1,3,5-triazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107973.txt b/BAFG/MSBNK-BAFG-CSL2311107973.txt index 22e5ffeaaeb..c9398eb40ed 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107973.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107973.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(CN1C[C@H](C)O[C@H](C)C1)Cc2ccc(cc2)C(C)(C)C CH$IUPAC: InChI=1S/C20H33NO/c1-15(12-21-13-16(2)22-17(3)14-21)11-18-7-9-19(10-8-18)20(4,5)6/h7-10,15-17H,11-14H2,1-6H3/t15?,16-,17+ CH$LINK: CAS 67564-91-4 CH$LINK: INCHIKEY RYAUSSKQMZRMAI-ALOPSCKCSA-N +CH$LINK: ChemOnt CHEMONTID:0002811; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylpropanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107974.txt b/BAFG/MSBNK-BAFG-CSL2311107974.txt index 713c69737bc..fba7b8cd914 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107974.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107974.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(CN1C[C@H](C)O[C@H](C)C1)Cc2ccc(cc2)C(C)(C)C CH$IUPAC: InChI=1S/C20H33NO/c1-15(12-21-13-16(2)22-17(3)14-21)11-18-7-9-19(10-8-18)20(4,5)6/h7-10,15-17H,11-14H2,1-6H3/t15?,16-,17+ CH$LINK: CAS 67564-91-4 CH$LINK: INCHIKEY RYAUSSKQMZRMAI-ALOPSCKCSA-N +CH$LINK: ChemOnt CHEMONTID:0002811; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylpropanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107975.txt b/BAFG/MSBNK-BAFG-CSL2311107975.txt index 0997d6eb21f..3aa0558e6da 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107975.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107975.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(CN1C[C@H](C)O[C@H](C)C1)Cc2ccc(cc2)C(C)(C)C CH$IUPAC: InChI=1S/C20H33NO/c1-15(12-21-13-16(2)22-17(3)14-21)11-18-7-9-19(10-8-18)20(4,5)6/h7-10,15-17H,11-14H2,1-6H3/t15?,16-,17+ CH$LINK: CAS 67564-91-4 CH$LINK: INCHIKEY RYAUSSKQMZRMAI-ALOPSCKCSA-N +CH$LINK: ChemOnt CHEMONTID:0002811; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylpropanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107976.txt b/BAFG/MSBNK-BAFG-CSL2311107976.txt index d7770729fdd..4556042b20a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107976.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107976.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(CN1C[C@H](C)O[C@H](C)C1)Cc2ccc(cc2)C(C)(C)C CH$IUPAC: InChI=1S/C20H33NO/c1-15(12-21-13-16(2)22-17(3)14-21)11-18-7-9-19(10-8-18)20(4,5)6/h7-10,15-17H,11-14H2,1-6H3/t15?,16-,17+ CH$LINK: CAS 67564-91-4 CH$LINK: INCHIKEY RYAUSSKQMZRMAI-ALOPSCKCSA-N +CH$LINK: ChemOnt CHEMONTID:0002811; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylpropanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107977.txt b/BAFG/MSBNK-BAFG-CSL2311107977.txt index b9089bfdab0..8399ed2b2d3 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107977.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107977.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(CN1C[C@H](C)O[C@H](C)C1)Cc2ccc(cc2)C(C)(C)C CH$IUPAC: InChI=1S/C20H33NO/c1-15(12-21-13-16(2)22-17(3)14-21)11-18-7-9-19(10-8-18)20(4,5)6/h7-10,15-17H,11-14H2,1-6H3/t15?,16-,17+ CH$LINK: CAS 67564-91-4 CH$LINK: INCHIKEY RYAUSSKQMZRMAI-ALOPSCKCSA-N +CH$LINK: ChemOnt CHEMONTID:0002811; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylpropanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107978.txt b/BAFG/MSBNK-BAFG-CSL2311107978.txt index ca60225af14..a3b6322ab3f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107978.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107978.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(CN1C[C@H](C)O[C@H](C)C1)Cc2ccc(cc2)C(C)(C)C CH$IUPAC: InChI=1S/C20H33NO/c1-15(12-21-13-16(2)22-17(3)14-21)11-18-7-9-19(10-8-18)20(4,5)6/h7-10,15-17H,11-14H2,1-6H3/t15?,16-,17+ CH$LINK: CAS 67564-91-4 CH$LINK: INCHIKEY RYAUSSKQMZRMAI-ALOPSCKCSA-N +CH$LINK: ChemOnt CHEMONTID:0002811; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylpropanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107979.txt b/BAFG/MSBNK-BAFG-CSL2311107979.txt index 6b443563fe2..ff8c6524e23 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107979.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107979.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(CN1C[C@H](C)O[C@H](C)C1)Cc2ccc(cc2)C(C)(C)C CH$IUPAC: InChI=1S/C20H33NO/c1-15(12-21-13-16(2)22-17(3)14-21)11-18-7-9-19(10-8-18)20(4,5)6/h7-10,15-17H,11-14H2,1-6H3/t15?,16-,17+ CH$LINK: CAS 67564-91-4 CH$LINK: INCHIKEY RYAUSSKQMZRMAI-ALOPSCKCSA-N +CH$LINK: ChemOnt CHEMONTID:0002811; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylpropanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107980.txt b/BAFG/MSBNK-BAFG-CSL2311107980.txt index 9200e3e5680..697307929bc 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107980.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107980.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(CN1C[C@H](C)O[C@H](C)C1)Cc2ccc(cc2)C(C)(C)C CH$IUPAC: InChI=1S/C20H33NO/c1-15(12-21-13-16(2)22-17(3)14-21)11-18-7-9-19(10-8-18)20(4,5)6/h7-10,15-17H,11-14H2,1-6H3/t15?,16-,17+ CH$LINK: CAS 67564-91-4 CH$LINK: INCHIKEY RYAUSSKQMZRMAI-ALOPSCKCSA-N +CH$LINK: ChemOnt CHEMONTID:0002811; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylpropanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107981.txt b/BAFG/MSBNK-BAFG-CSL2311107981.txt index 5c77756fafa..563dcdd13a4 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107981.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107981.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(CN1C[C@H](C)O[C@H](C)C1)Cc2ccc(cc2)C(C)(C)C CH$IUPAC: InChI=1S/C20H33NO/c1-15(12-21-13-16(2)22-17(3)14-21)11-18-7-9-19(10-8-18)20(4,5)6/h7-10,15-17H,11-14H2,1-6H3/t15?,16-,17+ CH$LINK: CAS 67564-91-4 CH$LINK: INCHIKEY RYAUSSKQMZRMAI-ALOPSCKCSA-N +CH$LINK: ChemOnt CHEMONTID:0002811; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylpropanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107982.txt b/BAFG/MSBNK-BAFG-CSL2311107982.txt index 566dff68fc8..34647c0069e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107982.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107982.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(CN1C[C@H](C)O[C@H](C)C1)Cc2ccc(cc2)C(C)(C)C CH$IUPAC: InChI=1S/C20H33NO/c1-15(12-21-13-16(2)22-17(3)14-21)11-18-7-9-19(10-8-18)20(4,5)6/h7-10,15-17H,11-14H2,1-6H3/t15?,16-,17+ CH$LINK: CAS 67564-91-4 CH$LINK: INCHIKEY RYAUSSKQMZRMAI-ALOPSCKCSA-N +CH$LINK: ChemOnt CHEMONTID:0002811; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylpropanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107983.txt b/BAFG/MSBNK-BAFG-CSL2311107983.txt index 1a2724ed609..fd757e514ea 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107983.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107983.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(CN1C[C@H](C)O[C@H](C)C1)Cc2ccc(cc2)C(C)(C)C CH$IUPAC: InChI=1S/C20H33NO/c1-15(12-21-13-16(2)22-17(3)14-21)11-18-7-9-19(10-8-18)20(4,5)6/h7-10,15-17H,11-14H2,1-6H3/t15?,16-,17+ CH$LINK: CAS 67564-91-4 CH$LINK: INCHIKEY RYAUSSKQMZRMAI-ALOPSCKCSA-N +CH$LINK: ChemOnt CHEMONTID:0002811; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylpropanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107984.txt b/BAFG/MSBNK-BAFG-CSL2311107984.txt index 74afe8b1004..2311e088b7d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107984.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107984.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(CN1C[C@H](C)O[C@H](C)C1)Cc2ccc(cc2)C(C)(C)C CH$IUPAC: InChI=1S/C20H33NO/c1-15(12-21-13-16(2)22-17(3)14-21)11-18-7-9-19(10-8-18)20(4,5)6/h7-10,15-17H,11-14H2,1-6H3/t15?,16-,17+ CH$LINK: CAS 67564-91-4 CH$LINK: INCHIKEY RYAUSSKQMZRMAI-ALOPSCKCSA-N +CH$LINK: ChemOnt CHEMONTID:0002811; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylpropanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107985.txt b/BAFG/MSBNK-BAFG-CSL2311107985.txt index c48f3887845..933776e0f28 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107985.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107985.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(CN1C[C@H](C)O[C@H](C)C1)Cc2ccc(cc2)C(C)(C)C CH$IUPAC: InChI=1S/C20H33NO/c1-15(12-21-13-16(2)22-17(3)14-21)11-18-7-9-19(10-8-18)20(4,5)6/h7-10,15-17H,11-14H2,1-6H3/t15?,16-,17+ CH$LINK: CAS 67564-91-4 CH$LINK: INCHIKEY RYAUSSKQMZRMAI-ALOPSCKCSA-N +CH$LINK: ChemOnt CHEMONTID:0002811; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylpropanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107986.txt b/BAFG/MSBNK-BAFG-CSL2311107986.txt index c9cf24900b9..94c52239233 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107986.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107986.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(CN1C[C@H](C)O[C@H](C)C1)Cc2ccc(cc2)C(C)(C)C CH$IUPAC: InChI=1S/C20H33NO/c1-15(12-21-13-16(2)22-17(3)14-21)11-18-7-9-19(10-8-18)20(4,5)6/h7-10,15-17H,11-14H2,1-6H3/t15?,16-,17+ CH$LINK: CAS 67564-91-4 CH$LINK: INCHIKEY RYAUSSKQMZRMAI-ALOPSCKCSA-N +CH$LINK: ChemOnt CHEMONTID:0002811; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylpropanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107987.txt b/BAFG/MSBNK-BAFG-CSL2311107987.txt index 3f622fc2036..aa2bf7d51e7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107987.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107987.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(CN1C[C@H](C)O[C@H](C)C1)Cc2ccc(cc2)C(C)(C)C CH$IUPAC: InChI=1S/C20H33NO/c1-15(12-21-13-16(2)22-17(3)14-21)11-18-7-9-19(10-8-18)20(4,5)6/h7-10,15-17H,11-14H2,1-6H3/t15?,16-,17+ CH$LINK: CAS 67564-91-4 CH$LINK: INCHIKEY RYAUSSKQMZRMAI-ALOPSCKCSA-N +CH$LINK: ChemOnt CHEMONTID:0002811; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylpropanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107988.txt b/BAFG/MSBNK-BAFG-CSL2311107988.txt index dbb51ace883..5f5ef36d60e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107988.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107988.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(CN1C[C@H](C)O[C@H](C)C1)Cc2ccc(cc2)C(C)(C)C CH$IUPAC: InChI=1S/C20H33NO/c1-15(12-21-13-16(2)22-17(3)14-21)11-18-7-9-19(10-8-18)20(4,5)6/h7-10,15-17H,11-14H2,1-6H3/t15?,16-,17+ CH$LINK: CAS 67564-91-4 CH$LINK: INCHIKEY RYAUSSKQMZRMAI-ALOPSCKCSA-N +CH$LINK: ChemOnt CHEMONTID:0002811; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylpropanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107989.txt b/BAFG/MSBNK-BAFG-CSL2311107989.txt index 65ddebc3098..7f592ce4921 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107989.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107989.txt @@ -15,6 +15,7 @@ CH$SMILES: S=[P](c1ccccc1)(c2ccccc2)c3ccccc3 CH$IUPAC: InChI=1S/C18H15PS/c20-19(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H CH$LINK: CAS 3878-45-3 CH$LINK: INCHIKEY VYNGFCUGSYEOOZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107990.txt b/BAFG/MSBNK-BAFG-CSL2311107990.txt index 1a8156816ea..216a98434bd 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107990.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107990.txt @@ -15,6 +15,7 @@ CH$SMILES: S=[P](c1ccccc1)(c2ccccc2)c3ccccc3 CH$IUPAC: InChI=1S/C18H15PS/c20-19(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H CH$LINK: CAS 3878-45-3 CH$LINK: INCHIKEY VYNGFCUGSYEOOZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107991.txt b/BAFG/MSBNK-BAFG-CSL2311107991.txt index 8f263dfd8f9..bc088e3da96 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107991.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107991.txt @@ -15,6 +15,7 @@ CH$SMILES: S=[P](c1ccccc1)(c2ccccc2)c3ccccc3 CH$IUPAC: InChI=1S/C18H15PS/c20-19(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H CH$LINK: CAS 3878-45-3 CH$LINK: INCHIKEY VYNGFCUGSYEOOZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107992.txt b/BAFG/MSBNK-BAFG-CSL2311107992.txt index bcbe4be6880..dbf56260341 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107992.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107992.txt @@ -15,6 +15,7 @@ CH$SMILES: S=[P](c1ccccc1)(c2ccccc2)c3ccccc3 CH$IUPAC: InChI=1S/C18H15PS/c20-19(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H CH$LINK: CAS 3878-45-3 CH$LINK: INCHIKEY VYNGFCUGSYEOOZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107993.txt b/BAFG/MSBNK-BAFG-CSL2311107993.txt index 7ec2961262b..2630c574320 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107993.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107993.txt @@ -15,6 +15,7 @@ CH$SMILES: S=[P](c1ccccc1)(c2ccccc2)c3ccccc3 CH$IUPAC: InChI=1S/C18H15PS/c20-19(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H CH$LINK: CAS 3878-45-3 CH$LINK: INCHIKEY VYNGFCUGSYEOOZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107994.txt b/BAFG/MSBNK-BAFG-CSL2311107994.txt index 6d2add4d5c9..302dac14b6a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107994.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107994.txt @@ -15,6 +15,7 @@ CH$SMILES: S=[P](c1ccccc1)(c2ccccc2)c3ccccc3 CH$IUPAC: InChI=1S/C18H15PS/c20-19(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H CH$LINK: CAS 3878-45-3 CH$LINK: INCHIKEY VYNGFCUGSYEOOZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107995.txt b/BAFG/MSBNK-BAFG-CSL2311107995.txt index 3d6ca2aabf6..6d22fc025d5 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107995.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107995.txt @@ -15,6 +15,7 @@ CH$SMILES: S=[P](c1ccccc1)(c2ccccc2)c3ccccc3 CH$IUPAC: InChI=1S/C18H15PS/c20-19(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H CH$LINK: CAS 3878-45-3 CH$LINK: INCHIKEY VYNGFCUGSYEOOZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107996.txt b/BAFG/MSBNK-BAFG-CSL2311107996.txt index 69de60cd0f1..c4ec0cbfa72 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107996.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107996.txt @@ -15,6 +15,7 @@ CH$SMILES: S=[P](c1ccccc1)(c2ccccc2)c3ccccc3 CH$IUPAC: InChI=1S/C18H15PS/c20-19(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H CH$LINK: CAS 3878-45-3 CH$LINK: INCHIKEY VYNGFCUGSYEOOZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107997.txt b/BAFG/MSBNK-BAFG-CSL2311107997.txt index 4b165ad4c1b..1c7743aa1c3 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107997.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107997.txt @@ -15,6 +15,7 @@ CH$SMILES: S=[P](c1ccccc1)(c2ccccc2)c3ccccc3 CH$IUPAC: InChI=1S/C18H15PS/c20-19(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H CH$LINK: CAS 3878-45-3 CH$LINK: INCHIKEY VYNGFCUGSYEOOZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107998.txt b/BAFG/MSBNK-BAFG-CSL2311107998.txt index 4600df8a278..89095028c5a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107998.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107998.txt @@ -15,6 +15,7 @@ CH$SMILES: S=[P](c1ccccc1)(c2ccccc2)c3ccccc3 CH$IUPAC: InChI=1S/C18H15PS/c20-19(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H CH$LINK: CAS 3878-45-3 CH$LINK: INCHIKEY VYNGFCUGSYEOOZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311107999.txt b/BAFG/MSBNK-BAFG-CSL2311107999.txt index 36e261b8348..a808e1794e5 100644 --- a/BAFG/MSBNK-BAFG-CSL2311107999.txt +++ b/BAFG/MSBNK-BAFG-CSL2311107999.txt @@ -15,6 +15,7 @@ CH$SMILES: S=[P](c1ccccc1)(c2ccccc2)c3ccccc3 CH$IUPAC: InChI=1S/C18H15PS/c20-19(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H CH$LINK: CAS 3878-45-3 CH$LINK: INCHIKEY VYNGFCUGSYEOOZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108000.txt b/BAFG/MSBNK-BAFG-CSL2311108000.txt index 4c7120199ca..9ef2cdea0c8 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108000.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108000.txt @@ -15,6 +15,7 @@ CH$SMILES: S=[P](c1ccccc1)(c2ccccc2)c3ccccc3 CH$IUPAC: InChI=1S/C18H15PS/c20-19(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H CH$LINK: CAS 3878-45-3 CH$LINK: INCHIKEY VYNGFCUGSYEOOZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108001.txt b/BAFG/MSBNK-BAFG-CSL2311108001.txt index 464eda7bce5..04e109543aa 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108001.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108001.txt @@ -15,6 +15,7 @@ CH$SMILES: S=[P](c1ccccc1)(c2ccccc2)c3ccccc3 CH$IUPAC: InChI=1S/C18H15PS/c20-19(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H CH$LINK: CAS 3878-45-3 CH$LINK: INCHIKEY VYNGFCUGSYEOOZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108002.txt b/BAFG/MSBNK-BAFG-CSL2311108002.txt index 813a0a6908f..96fa4e6333f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108002.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108002.txt @@ -15,6 +15,7 @@ CH$SMILES: S=[P](c1ccccc1)(c2ccccc2)c3ccccc3 CH$IUPAC: InChI=1S/C18H15PS/c20-19(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H CH$LINK: CAS 3878-45-3 CH$LINK: INCHIKEY VYNGFCUGSYEOOZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108003.txt b/BAFG/MSBNK-BAFG-CSL2311108003.txt index 53cf6e1d362..5f3828329c9 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108003.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108003.txt @@ -15,6 +15,7 @@ CH$SMILES: S=[P](c1ccccc1)(c2ccccc2)c3ccccc3 CH$IUPAC: InChI=1S/C18H15PS/c20-19(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H CH$LINK: CAS 3878-45-3 CH$LINK: INCHIKEY VYNGFCUGSYEOOZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108004.txt b/BAFG/MSBNK-BAFG-CSL2311108004.txt index b39b1b442bb..e1c30dd0177 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108004.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108004.txt @@ -15,6 +15,7 @@ CH$SMILES: S=[P](c1ccccc1)(c2ccccc2)c3ccccc3 CH$IUPAC: InChI=1S/C18H15PS/c20-19(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H CH$LINK: CAS 3878-45-3 CH$LINK: INCHIKEY VYNGFCUGSYEOOZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001814; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylphosphines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108005.txt b/BAFG/MSBNK-BAFG-CSL2311108005.txt index fd5271547ae..90c190b9ae1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108005.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108005.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1c(S(O)(=O)=O)cc(C(c2ccccc2)=O)c(O)c1 CH$IUPAC: InChI=1S/C14H12O6S/c1-20-12-8-11(15)10(7-13(12)21(17,18)19)14(16)9-5-3-2-4-6-9/h2-8,15H,1H3,(H,17,18,19) CH$LINK: CAS 4065-45-6 CH$LINK: INCHIKEY CXVGEDCSTKKODG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108006.txt b/BAFG/MSBNK-BAFG-CSL2311108006.txt index 964be7e4077..2583df6ab7d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108006.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108006.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1c(S(O)(=O)=O)cc(C(c2ccccc2)=O)c(O)c1 CH$IUPAC: InChI=1S/C14H12O6S/c1-20-12-8-11(15)10(7-13(12)21(17,18)19)14(16)9-5-3-2-4-6-9/h2-8,15H,1H3,(H,17,18,19) CH$LINK: CAS 4065-45-6 CH$LINK: INCHIKEY CXVGEDCSTKKODG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108007.txt b/BAFG/MSBNK-BAFG-CSL2311108007.txt index 1039bc49e86..9a99d198aaf 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108007.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108007.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1c(S(O)(=O)=O)cc(C(c2ccccc2)=O)c(O)c1 CH$IUPAC: InChI=1S/C14H12O6S/c1-20-12-8-11(15)10(7-13(12)21(17,18)19)14(16)9-5-3-2-4-6-9/h2-8,15H,1H3,(H,17,18,19) CH$LINK: CAS 4065-45-6 CH$LINK: INCHIKEY CXVGEDCSTKKODG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108008.txt b/BAFG/MSBNK-BAFG-CSL2311108008.txt index 99d818b5b51..6a93ee88db1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108008.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108008.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1c(S(O)(=O)=O)cc(C(c2ccccc2)=O)c(O)c1 CH$IUPAC: InChI=1S/C14H12O6S/c1-20-12-8-11(15)10(7-13(12)21(17,18)19)14(16)9-5-3-2-4-6-9/h2-8,15H,1H3,(H,17,18,19) CH$LINK: CAS 4065-45-6 CH$LINK: INCHIKEY CXVGEDCSTKKODG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108009.txt b/BAFG/MSBNK-BAFG-CSL2311108009.txt index 9308110adbe..aba354d08d1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108009.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108009.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1c(S(O)(=O)=O)cc(C(c2ccccc2)=O)c(O)c1 CH$IUPAC: InChI=1S/C14H12O6S/c1-20-12-8-11(15)10(7-13(12)21(17,18)19)14(16)9-5-3-2-4-6-9/h2-8,15H,1H3,(H,17,18,19) CH$LINK: CAS 4065-45-6 CH$LINK: INCHIKEY CXVGEDCSTKKODG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108010.txt b/BAFG/MSBNK-BAFG-CSL2311108010.txt index c409605f0e8..84dd37b6861 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108010.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108010.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1c(S(O)(=O)=O)cc(C(c2ccccc2)=O)c(O)c1 CH$IUPAC: InChI=1S/C14H12O6S/c1-20-12-8-11(15)10(7-13(12)21(17,18)19)14(16)9-5-3-2-4-6-9/h2-8,15H,1H3,(H,17,18,19) CH$LINK: CAS 4065-45-6 CH$LINK: INCHIKEY CXVGEDCSTKKODG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108011.txt b/BAFG/MSBNK-BAFG-CSL2311108011.txt index 97854a31987..8340426e861 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108011.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108011.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1c(S(O)(=O)=O)cc(C(c2ccccc2)=O)c(O)c1 CH$IUPAC: InChI=1S/C14H12O6S/c1-20-12-8-11(15)10(7-13(12)21(17,18)19)14(16)9-5-3-2-4-6-9/h2-8,15H,1H3,(H,17,18,19) CH$LINK: CAS 4065-45-6 CH$LINK: INCHIKEY CXVGEDCSTKKODG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108012.txt b/BAFG/MSBNK-BAFG-CSL2311108012.txt index 934d93367ec..18ef9817628 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108012.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108012.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1c(S(O)(=O)=O)cc(C(c2ccccc2)=O)c(O)c1 CH$IUPAC: InChI=1S/C14H12O6S/c1-20-12-8-11(15)10(7-13(12)21(17,18)19)14(16)9-5-3-2-4-6-9/h2-8,15H,1H3,(H,17,18,19) CH$LINK: CAS 4065-45-6 CH$LINK: INCHIKEY CXVGEDCSTKKODG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108013.txt b/BAFG/MSBNK-BAFG-CSL2311108013.txt index e0138e25870..e562c2b07aa 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108013.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108013.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1c(S(O)(=O)=O)cc(C(c2ccccc2)=O)c(O)c1 CH$IUPAC: InChI=1S/C14H12O6S/c1-20-12-8-11(15)10(7-13(12)21(17,18)19)14(16)9-5-3-2-4-6-9/h2-8,15H,1H3,(H,17,18,19) CH$LINK: CAS 4065-45-6 CH$LINK: INCHIKEY CXVGEDCSTKKODG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108014.txt b/BAFG/MSBNK-BAFG-CSL2311108014.txt index 9bbf82af9e0..388efa5b6ff 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108014.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108014.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1c(S(O)(=O)=O)cc(C(c2ccccc2)=O)c(O)c1 CH$IUPAC: InChI=1S/C14H12O6S/c1-20-12-8-11(15)10(7-13(12)21(17,18)19)14(16)9-5-3-2-4-6-9/h2-8,15H,1H3,(H,17,18,19) CH$LINK: CAS 4065-45-6 CH$LINK: INCHIKEY CXVGEDCSTKKODG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108015.txt b/BAFG/MSBNK-BAFG-CSL2311108015.txt index 496a9992f99..5b239accaf2 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108015.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108015.txt @@ -15,6 +15,7 @@ CH$SMILES: CCc1cccc(C)c1N(C(C)COC)C(=O)CCl CH$IUPAC: InChI=1S/C15H22ClNO2/c1-5-13-8-6-7-11(2)15(13)17(14(18)9-16)12(3)10-19-4/h6-8,12H,5,9-10H2,1-4H3 CH$LINK: CAS 51218-45-2 CH$LINK: INCHIKEY WVQBLGZPHOPPFO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108016.txt b/BAFG/MSBNK-BAFG-CSL2311108016.txt index e44e4f85f96..8f9ebf0f3f3 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108016.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108016.txt @@ -15,6 +15,7 @@ CH$SMILES: CCc1cccc(C)c1N(C(C)COC)C(=O)CCl CH$IUPAC: InChI=1S/C15H22ClNO2/c1-5-13-8-6-7-11(2)15(13)17(14(18)9-16)12(3)10-19-4/h6-8,12H,5,9-10H2,1-4H3 CH$LINK: CAS 51218-45-2 CH$LINK: INCHIKEY WVQBLGZPHOPPFO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108017.txt b/BAFG/MSBNK-BAFG-CSL2311108017.txt index 0acb816c3f2..8191358835d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108017.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108017.txt @@ -15,6 +15,7 @@ CH$SMILES: CCc1cccc(C)c1N(C(C)COC)C(=O)CCl CH$IUPAC: InChI=1S/C15H22ClNO2/c1-5-13-8-6-7-11(2)15(13)17(14(18)9-16)12(3)10-19-4/h6-8,12H,5,9-10H2,1-4H3 CH$LINK: CAS 51218-45-2 CH$LINK: INCHIKEY WVQBLGZPHOPPFO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108018.txt b/BAFG/MSBNK-BAFG-CSL2311108018.txt index 146b49687f6..0d736afdd15 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108018.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108018.txt @@ -15,6 +15,7 @@ CH$SMILES: CCc1cccc(C)c1N(C(C)COC)C(=O)CCl CH$IUPAC: InChI=1S/C15H22ClNO2/c1-5-13-8-6-7-11(2)15(13)17(14(18)9-16)12(3)10-19-4/h6-8,12H,5,9-10H2,1-4H3 CH$LINK: CAS 51218-45-2 CH$LINK: INCHIKEY WVQBLGZPHOPPFO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108019.txt b/BAFG/MSBNK-BAFG-CSL2311108019.txt index b60be027889..0419b4c52dd 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108019.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108019.txt @@ -15,6 +15,7 @@ CH$SMILES: CCc1cccc(C)c1N(C(C)COC)C(=O)CCl CH$IUPAC: InChI=1S/C15H22ClNO2/c1-5-13-8-6-7-11(2)15(13)17(14(18)9-16)12(3)10-19-4/h6-8,12H,5,9-10H2,1-4H3 CH$LINK: CAS 51218-45-2 CH$LINK: INCHIKEY WVQBLGZPHOPPFO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108020.txt b/BAFG/MSBNK-BAFG-CSL2311108020.txt index 5ec741a409e..8b344337b9c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108020.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108020.txt @@ -15,6 +15,7 @@ CH$SMILES: CCc1cccc(C)c1N(C(C)COC)C(=O)CCl CH$IUPAC: InChI=1S/C15H22ClNO2/c1-5-13-8-6-7-11(2)15(13)17(14(18)9-16)12(3)10-19-4/h6-8,12H,5,9-10H2,1-4H3 CH$LINK: CAS 51218-45-2 CH$LINK: INCHIKEY WVQBLGZPHOPPFO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108021.txt b/BAFG/MSBNK-BAFG-CSL2311108021.txt index c56cc3c609a..6963ff7165e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108021.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108021.txt @@ -15,6 +15,7 @@ CH$SMILES: CCc1cccc(C)c1N(C(C)COC)C(=O)CCl CH$IUPAC: InChI=1S/C15H22ClNO2/c1-5-13-8-6-7-11(2)15(13)17(14(18)9-16)12(3)10-19-4/h6-8,12H,5,9-10H2,1-4H3 CH$LINK: CAS 51218-45-2 CH$LINK: INCHIKEY WVQBLGZPHOPPFO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108022.txt b/BAFG/MSBNK-BAFG-CSL2311108022.txt index e8105cd48f6..6609408f4c7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108022.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108022.txt @@ -15,6 +15,7 @@ CH$SMILES: CCc1cccc(C)c1N(C(C)COC)C(=O)CCl CH$IUPAC: InChI=1S/C15H22ClNO2/c1-5-13-8-6-7-11(2)15(13)17(14(18)9-16)12(3)10-19-4/h6-8,12H,5,9-10H2,1-4H3 CH$LINK: CAS 51218-45-2 CH$LINK: INCHIKEY WVQBLGZPHOPPFO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108023.txt b/BAFG/MSBNK-BAFG-CSL2311108023.txt index fdd94d3b10c..64e92d211b7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108023.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108023.txt @@ -15,6 +15,7 @@ CH$SMILES: CCc1cccc(C)c1N(C(C)COC)C(=O)CCl CH$IUPAC: InChI=1S/C15H22ClNO2/c1-5-13-8-6-7-11(2)15(13)17(14(18)9-16)12(3)10-19-4/h6-8,12H,5,9-10H2,1-4H3 CH$LINK: CAS 51218-45-2 CH$LINK: INCHIKEY WVQBLGZPHOPPFO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108024.txt b/BAFG/MSBNK-BAFG-CSL2311108024.txt index e00c0e00c0a..5e0990c9b84 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108024.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108024.txt @@ -15,6 +15,7 @@ CH$SMILES: CCc1cccc(C)c1N(C(C)COC)C(=O)CCl CH$IUPAC: InChI=1S/C15H22ClNO2/c1-5-13-8-6-7-11(2)15(13)17(14(18)9-16)12(3)10-19-4/h6-8,12H,5,9-10H2,1-4H3 CH$LINK: CAS 51218-45-2 CH$LINK: INCHIKEY WVQBLGZPHOPPFO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108025.txt b/BAFG/MSBNK-BAFG-CSL2311108025.txt index 4bb1d039ddd..bdcc7b05cec 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108025.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108025.txt @@ -15,6 +15,7 @@ CH$SMILES: CCc1cccc(C)c1N(C(C)COC)C(=O)CCl CH$IUPAC: InChI=1S/C15H22ClNO2/c1-5-13-8-6-7-11(2)15(13)17(14(18)9-16)12(3)10-19-4/h6-8,12H,5,9-10H2,1-4H3 CH$LINK: CAS 51218-45-2 CH$LINK: INCHIKEY WVQBLGZPHOPPFO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108026.txt b/BAFG/MSBNK-BAFG-CSL2311108026.txt index d64a525519d..64ceef31726 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108026.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108026.txt @@ -15,6 +15,7 @@ CH$SMILES: CCc1cccc(C)c1N(C(C)COC)C(=O)CCl CH$IUPAC: InChI=1S/C15H22ClNO2/c1-5-13-8-6-7-11(2)15(13)17(14(18)9-16)12(3)10-19-4/h6-8,12H,5,9-10H2,1-4H3 CH$LINK: CAS 51218-45-2 CH$LINK: INCHIKEY WVQBLGZPHOPPFO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108027.txt b/BAFG/MSBNK-BAFG-CSL2311108027.txt index 923222f89c9..4fb3276464a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108027.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108027.txt @@ -15,6 +15,7 @@ CH$SMILES: CCc1cccc(C)c1N(C(C)COC)C(=O)CCl CH$IUPAC: InChI=1S/C15H22ClNO2/c1-5-13-8-6-7-11(2)15(13)17(14(18)9-16)12(3)10-19-4/h6-8,12H,5,9-10H2,1-4H3 CH$LINK: CAS 51218-45-2 CH$LINK: INCHIKEY WVQBLGZPHOPPFO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108028.txt b/BAFG/MSBNK-BAFG-CSL2311108028.txt index 0e1bd6794bc..09c2a6c3438 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108028.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108028.txt @@ -15,6 +15,7 @@ CH$SMILES: CCc1cccc(C)c1N(C(C)COC)C(=O)CCl CH$IUPAC: InChI=1S/C15H22ClNO2/c1-5-13-8-6-7-11(2)15(13)17(14(18)9-16)12(3)10-19-4/h6-8,12H,5,9-10H2,1-4H3 CH$LINK: CAS 51218-45-2 CH$LINK: INCHIKEY WVQBLGZPHOPPFO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108029.txt b/BAFG/MSBNK-BAFG-CSL2311108029.txt index 3a446ba97ae..7b55d906754 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108029.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108029.txt @@ -15,6 +15,7 @@ CH$SMILES: CCc1cccc(C)c1N(C(C)COC)C(=O)CCl CH$IUPAC: InChI=1S/C15H22ClNO2/c1-5-13-8-6-7-11(2)15(13)17(14(18)9-16)12(3)10-19-4/h6-8,12H,5,9-10H2,1-4H3 CH$LINK: CAS 51218-45-2 CH$LINK: INCHIKEY WVQBLGZPHOPPFO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108030.txt b/BAFG/MSBNK-BAFG-CSL2311108030.txt index 0e227888675..d1d9aec0173 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108030.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108030.txt @@ -15,6 +15,7 @@ CH$SMILES: CCc1cccc(C)c1N(C(C)COC)C(=O)CCl CH$IUPAC: InChI=1S/C15H22ClNO2/c1-5-13-8-6-7-11(2)15(13)17(14(18)9-16)12(3)10-19-4/h6-8,12H,5,9-10H2,1-4H3 CH$LINK: CAS 51218-45-2 CH$LINK: INCHIKEY WVQBLGZPHOPPFO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108031.txt b/BAFG/MSBNK-BAFG-CSL2311108031.txt index d428ffb700d..c4f65e92629 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108031.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108031.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1CC[C@@]23CCCC[C@@H]2[C@@H]1CC4=C3C=C(C=C4)O CH$IUPAC: InChI=1S/C17H23NO/c1-18-9-8-17-7-3-2-4-14(17)16(18)10-12-5-6-13(19)11-15(12)17/h5-6,11,14,16,19H,2-4,7-10H2,1H3/t14-,16+,17+/m1/s1 CH$LINK: CAS 125-73-5 CH$LINK: INCHIKEY JAQUASYNZVUNQP-PVAVHDDUSA-N +CH$LINK: ChemOnt CHEMONTID:0000058; Organic compounds; Alkaloids and derivatives; Morphinans AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108032.txt b/BAFG/MSBNK-BAFG-CSL2311108032.txt index 3e5c8051ce0..adca78b7304 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108032.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108032.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1CC[C@@]23CCCC[C@@H]2[C@@H]1CC4=C3C=C(C=C4)O CH$IUPAC: InChI=1S/C17H23NO/c1-18-9-8-17-7-3-2-4-14(17)16(18)10-12-5-6-13(19)11-15(12)17/h5-6,11,14,16,19H,2-4,7-10H2,1H3/t14-,16+,17+/m1/s1 CH$LINK: CAS 125-73-5 CH$LINK: INCHIKEY JAQUASYNZVUNQP-PVAVHDDUSA-N +CH$LINK: ChemOnt CHEMONTID:0000058; Organic compounds; Alkaloids and derivatives; Morphinans AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108033.txt b/BAFG/MSBNK-BAFG-CSL2311108033.txt index 2a81f3e232f..e89996d692e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108033.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108033.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1CC[C@@]23CCCC[C@@H]2[C@@H]1CC4=C3C=C(C=C4)O CH$IUPAC: InChI=1S/C17H23NO/c1-18-9-8-17-7-3-2-4-14(17)16(18)10-12-5-6-13(19)11-15(12)17/h5-6,11,14,16,19H,2-4,7-10H2,1H3/t14-,16+,17+/m1/s1 CH$LINK: CAS 125-73-5 CH$LINK: INCHIKEY JAQUASYNZVUNQP-PVAVHDDUSA-N +CH$LINK: ChemOnt CHEMONTID:0000058; Organic compounds; Alkaloids and derivatives; Morphinans AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108034.txt b/BAFG/MSBNK-BAFG-CSL2311108034.txt index eb868ad3dac..df474660fea 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108034.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108034.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1CC[C@@]23CCCC[C@@H]2[C@@H]1CC4=C3C=C(C=C4)O CH$IUPAC: InChI=1S/C17H23NO/c1-18-9-8-17-7-3-2-4-14(17)16(18)10-12-5-6-13(19)11-15(12)17/h5-6,11,14,16,19H,2-4,7-10H2,1H3/t14-,16+,17+/m1/s1 CH$LINK: CAS 125-73-5 CH$LINK: INCHIKEY JAQUASYNZVUNQP-PVAVHDDUSA-N +CH$LINK: ChemOnt CHEMONTID:0000058; Organic compounds; Alkaloids and derivatives; Morphinans AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108035.txt b/BAFG/MSBNK-BAFG-CSL2311108035.txt index d75096e1e7e..6d38acfed3d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108035.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108035.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1CC[C@@]23CCCC[C@@H]2[C@@H]1CC4=C3C=C(C=C4)O CH$IUPAC: InChI=1S/C17H23NO/c1-18-9-8-17-7-3-2-4-14(17)16(18)10-12-5-6-13(19)11-15(12)17/h5-6,11,14,16,19H,2-4,7-10H2,1H3/t14-,16+,17+/m1/s1 CH$LINK: CAS 125-73-5 CH$LINK: INCHIKEY JAQUASYNZVUNQP-PVAVHDDUSA-N +CH$LINK: ChemOnt CHEMONTID:0000058; Organic compounds; Alkaloids and derivatives; Morphinans AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108036.txt b/BAFG/MSBNK-BAFG-CSL2311108036.txt index 12572d83096..d3e062a97a4 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108036.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108036.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1CC[C@@]23CCCC[C@@H]2[C@@H]1CC4=C3C=C(C=C4)O CH$IUPAC: InChI=1S/C17H23NO/c1-18-9-8-17-7-3-2-4-14(17)16(18)10-12-5-6-13(19)11-15(12)17/h5-6,11,14,16,19H,2-4,7-10H2,1H3/t14-,16+,17+/m1/s1 CH$LINK: CAS 125-73-5 CH$LINK: INCHIKEY JAQUASYNZVUNQP-PVAVHDDUSA-N +CH$LINK: ChemOnt CHEMONTID:0000058; Organic compounds; Alkaloids and derivatives; Morphinans AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108037.txt b/BAFG/MSBNK-BAFG-CSL2311108037.txt index a9cb444dd9e..54d984d4094 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108037.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108037.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1CC[C@@]23CCCC[C@@H]2[C@@H]1CC4=C3C=C(C=C4)O CH$IUPAC: InChI=1S/C17H23NO/c1-18-9-8-17-7-3-2-4-14(17)16(18)10-12-5-6-13(19)11-15(12)17/h5-6,11,14,16,19H,2-4,7-10H2,1H3/t14-,16+,17+/m1/s1 CH$LINK: CAS 125-73-5 CH$LINK: INCHIKEY JAQUASYNZVUNQP-PVAVHDDUSA-N +CH$LINK: ChemOnt CHEMONTID:0000058; Organic compounds; Alkaloids and derivatives; Morphinans AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108038.txt b/BAFG/MSBNK-BAFG-CSL2311108038.txt index fad818d1635..ff4b49e4f3f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108038.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108038.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1CC[C@@]23CCCC[C@@H]2[C@@H]1CC4=C3C=C(C=C4)O CH$IUPAC: InChI=1S/C17H23NO/c1-18-9-8-17-7-3-2-4-14(17)16(18)10-12-5-6-13(19)11-15(12)17/h5-6,11,14,16,19H,2-4,7-10H2,1H3/t14-,16+,17+/m1/s1 CH$LINK: CAS 125-73-5 CH$LINK: INCHIKEY JAQUASYNZVUNQP-PVAVHDDUSA-N +CH$LINK: ChemOnt CHEMONTID:0000058; Organic compounds; Alkaloids and derivatives; Morphinans AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108039.txt b/BAFG/MSBNK-BAFG-CSL2311108039.txt index 76f238ff49d..138f3c35a60 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108039.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108039.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1CC[C@@]23CCCC[C@@H]2[C@@H]1CC4=C3C=C(C=C4)O CH$IUPAC: InChI=1S/C17H23NO/c1-18-9-8-17-7-3-2-4-14(17)16(18)10-12-5-6-13(19)11-15(12)17/h5-6,11,14,16,19H,2-4,7-10H2,1H3/t14-,16+,17+/m1/s1 CH$LINK: CAS 125-73-5 CH$LINK: INCHIKEY JAQUASYNZVUNQP-PVAVHDDUSA-N +CH$LINK: ChemOnt CHEMONTID:0000058; Organic compounds; Alkaloids and derivatives; Morphinans AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108040.txt b/BAFG/MSBNK-BAFG-CSL2311108040.txt index 9604df267f3..2120879f9a6 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108040.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108040.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1CC[C@@]23CCCC[C@@H]2[C@@H]1CC4=C3C=C(C=C4)O CH$IUPAC: InChI=1S/C17H23NO/c1-18-9-8-17-7-3-2-4-14(17)16(18)10-12-5-6-13(19)11-15(12)17/h5-6,11,14,16,19H,2-4,7-10H2,1H3/t14-,16+,17+/m1/s1 CH$LINK: CAS 125-73-5 CH$LINK: INCHIKEY JAQUASYNZVUNQP-PVAVHDDUSA-N +CH$LINK: ChemOnt CHEMONTID:0000058; Organic compounds; Alkaloids and derivatives; Morphinans AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108041.txt b/BAFG/MSBNK-BAFG-CSL2311108041.txt index d4db15c08ad..3312833861d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108041.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108041.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1CC[C@@]23CCCC[C@@H]2[C@@H]1CC4=C3C=C(C=C4)O CH$IUPAC: InChI=1S/C17H23NO/c1-18-9-8-17-7-3-2-4-14(17)16(18)10-12-5-6-13(19)11-15(12)17/h5-6,11,14,16,19H,2-4,7-10H2,1H3/t14-,16+,17+/m1/s1 CH$LINK: CAS 125-73-5 CH$LINK: INCHIKEY JAQUASYNZVUNQP-PVAVHDDUSA-N +CH$LINK: ChemOnt CHEMONTID:0000058; Organic compounds; Alkaloids and derivatives; Morphinans AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108042.txt b/BAFG/MSBNK-BAFG-CSL2311108042.txt index a3a486daa30..40ac8cbbbc2 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108042.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108042.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1CC[C@@]23CCCC[C@@H]2[C@@H]1CC4=C3C=C(C=C4)O CH$IUPAC: InChI=1S/C17H23NO/c1-18-9-8-17-7-3-2-4-14(17)16(18)10-12-5-6-13(19)11-15(12)17/h5-6,11,14,16,19H,2-4,7-10H2,1H3/t14-,16+,17+/m1/s1 CH$LINK: CAS 125-73-5 CH$LINK: INCHIKEY JAQUASYNZVUNQP-PVAVHDDUSA-N +CH$LINK: ChemOnt CHEMONTID:0000058; Organic compounds; Alkaloids and derivatives; Morphinans AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108043.txt b/BAFG/MSBNK-BAFG-CSL2311108043.txt index a4971bd4e25..ab0e7a4a3d9 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108043.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108043.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1CC[C@@]23CCCC[C@@H]2[C@@H]1CC4=C3C=C(C=C4)O CH$IUPAC: InChI=1S/C17H23NO/c1-18-9-8-17-7-3-2-4-14(17)16(18)10-12-5-6-13(19)11-15(12)17/h5-6,11,14,16,19H,2-4,7-10H2,1H3/t14-,16+,17+/m1/s1 CH$LINK: CAS 125-73-5 CH$LINK: INCHIKEY JAQUASYNZVUNQP-PVAVHDDUSA-N +CH$LINK: ChemOnt CHEMONTID:0000058; Organic compounds; Alkaloids and derivatives; Morphinans AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108044.txt b/BAFG/MSBNK-BAFG-CSL2311108044.txt index 6e794fdefaa..65808c533ec 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108044.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108044.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1CC[C@@]23CCCC[C@@H]2[C@@H]1CC4=C3C=C(C=C4)O CH$IUPAC: InChI=1S/C17H23NO/c1-18-9-8-17-7-3-2-4-14(17)16(18)10-12-5-6-13(19)11-15(12)17/h5-6,11,14,16,19H,2-4,7-10H2,1H3/t14-,16+,17+/m1/s1 CH$LINK: CAS 125-73-5 CH$LINK: INCHIKEY JAQUASYNZVUNQP-PVAVHDDUSA-N +CH$LINK: ChemOnt CHEMONTID:0000058; Organic compounds; Alkaloids and derivatives; Morphinans AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108045.txt b/BAFG/MSBNK-BAFG-CSL2311108045.txt index a910781f3e9..e179f5e62a4 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108045.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108045.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1CC[C@@]23CCCC[C@@H]2[C@@H]1CC4=C3C=C(C=C4)O CH$IUPAC: InChI=1S/C17H23NO/c1-18-9-8-17-7-3-2-4-14(17)16(18)10-12-5-6-13(19)11-15(12)17/h5-6,11,14,16,19H,2-4,7-10H2,1H3/t14-,16+,17+/m1/s1 CH$LINK: CAS 125-73-5 CH$LINK: INCHIKEY JAQUASYNZVUNQP-PVAVHDDUSA-N +CH$LINK: ChemOnt CHEMONTID:0000058; Organic compounds; Alkaloids and derivatives; Morphinans AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108046.txt b/BAFG/MSBNK-BAFG-CSL2311108046.txt index cc914f5fbd2..225180ba805 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108046.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108046.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1CC[C@@]23CCCC[C@@H]2[C@@H]1CC4=C3C=C(C=C4)O CH$IUPAC: InChI=1S/C17H23NO/c1-18-9-8-17-7-3-2-4-14(17)16(18)10-12-5-6-13(19)11-15(12)17/h5-6,11,14,16,19H,2-4,7-10H2,1H3/t14-,16+,17+/m1/s1 CH$LINK: CAS 125-73-5 CH$LINK: INCHIKEY JAQUASYNZVUNQP-PVAVHDDUSA-N +CH$LINK: ChemOnt CHEMONTID:0000058; Organic compounds; Alkaloids and derivatives; Morphinans AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108047.txt b/BAFG/MSBNK-BAFG-CSL2311108047.txt index 7d640e16d43..f3d40833510 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108047.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108047.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(CC(O)CO)C(=O)c1c(I)c(NC(=O)C(CO)CO)c(I)c(c1I)C(=O)N(C)CC(O)CO CH$IUPAC: InChI=1S/C20H28I3N3O9/c1-25(3-10(31)7-29)19(34)12-14(21)13(20(35)26(2)4-11(32)8-30)16(23)17(15(12)22)24-18(33)9(5-27)6-28/h9-11,27-32H,3-8H2,1-2H3,(H,24,33) CH$LINK: CAS 136949-58-1 CH$LINK: INCHIKEY YLPBXIKWXNRACS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108048.txt b/BAFG/MSBNK-BAFG-CSL2311108048.txt index 30fb1468cf1..826eb09832e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108048.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108048.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(CC(O)CO)C(=O)c1c(I)c(NC(=O)C(CO)CO)c(I)c(c1I)C(=O)N(C)CC(O)CO CH$IUPAC: InChI=1S/C20H28I3N3O9/c1-25(3-10(31)7-29)19(34)12-14(21)13(20(35)26(2)4-11(32)8-30)16(23)17(15(12)22)24-18(33)9(5-27)6-28/h9-11,27-32H,3-8H2,1-2H3,(H,24,33) CH$LINK: CAS 136949-58-1 CH$LINK: INCHIKEY YLPBXIKWXNRACS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108049.txt b/BAFG/MSBNK-BAFG-CSL2311108049.txt index daa7d60fe08..065e59773ff 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108049.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108049.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(CC(O)CO)C(=O)c1c(I)c(NC(=O)C(CO)CO)c(I)c(c1I)C(=O)N(C)CC(O)CO CH$IUPAC: InChI=1S/C20H28I3N3O9/c1-25(3-10(31)7-29)19(34)12-14(21)13(20(35)26(2)4-11(32)8-30)16(23)17(15(12)22)24-18(33)9(5-27)6-28/h9-11,27-32H,3-8H2,1-2H3,(H,24,33) CH$LINK: CAS 136949-58-1 CH$LINK: INCHIKEY YLPBXIKWXNRACS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108050.txt b/BAFG/MSBNK-BAFG-CSL2311108050.txt index 46884c482e7..b04586c84f3 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108050.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108050.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(CC(O)CO)C(=O)c1c(I)c(NC(=O)C(CO)CO)c(I)c(c1I)C(=O)N(C)CC(O)CO CH$IUPAC: InChI=1S/C20H28I3N3O9/c1-25(3-10(31)7-29)19(34)12-14(21)13(20(35)26(2)4-11(32)8-30)16(23)17(15(12)22)24-18(33)9(5-27)6-28/h9-11,27-32H,3-8H2,1-2H3,(H,24,33) CH$LINK: CAS 136949-58-1 CH$LINK: INCHIKEY YLPBXIKWXNRACS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108051.txt b/BAFG/MSBNK-BAFG-CSL2311108051.txt index 075007e8aed..13863f469e8 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108051.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108051.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(CC(O)CO)C(=O)c1c(I)c(NC(=O)C(CO)CO)c(I)c(c1I)C(=O)N(C)CC(O)CO CH$IUPAC: InChI=1S/C20H28I3N3O9/c1-25(3-10(31)7-29)19(34)12-14(21)13(20(35)26(2)4-11(32)8-30)16(23)17(15(12)22)24-18(33)9(5-27)6-28/h9-11,27-32H,3-8H2,1-2H3,(H,24,33) CH$LINK: CAS 136949-58-1 CH$LINK: INCHIKEY YLPBXIKWXNRACS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108052.txt b/BAFG/MSBNK-BAFG-CSL2311108052.txt index 017dc5aa7b9..842d31ec63d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108052.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108052.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(CC(O)CO)C(=O)c1c(I)c(NC(=O)C(CO)CO)c(I)c(c1I)C(=O)N(C)CC(O)CO CH$IUPAC: InChI=1S/C20H28I3N3O9/c1-25(3-10(31)7-29)19(34)12-14(21)13(20(35)26(2)4-11(32)8-30)16(23)17(15(12)22)24-18(33)9(5-27)6-28/h9-11,27-32H,3-8H2,1-2H3,(H,24,33) CH$LINK: CAS 136949-58-1 CH$LINK: INCHIKEY YLPBXIKWXNRACS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108053.txt b/BAFG/MSBNK-BAFG-CSL2311108053.txt index 923ddb76a6d..3323f91e55d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108053.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108053.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(CC(O)CO)C(=O)c1c(I)c(NC(=O)C(CO)CO)c(I)c(c1I)C(=O)N(C)CC(O)CO CH$IUPAC: InChI=1S/C20H28I3N3O9/c1-25(3-10(31)7-29)19(34)12-14(21)13(20(35)26(2)4-11(32)8-30)16(23)17(15(12)22)24-18(33)9(5-27)6-28/h9-11,27-32H,3-8H2,1-2H3,(H,24,33) CH$LINK: CAS 136949-58-1 CH$LINK: INCHIKEY YLPBXIKWXNRACS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108054.txt b/BAFG/MSBNK-BAFG-CSL2311108054.txt index 781f08312b6..593257d24a7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108054.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108054.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(CC(O)CO)C(=O)c1c(I)c(NC(=O)C(CO)CO)c(I)c(c1I)C(=O)N(C)CC(O)CO CH$IUPAC: InChI=1S/C20H28I3N3O9/c1-25(3-10(31)7-29)19(34)12-14(21)13(20(35)26(2)4-11(32)8-30)16(23)17(15(12)22)24-18(33)9(5-27)6-28/h9-11,27-32H,3-8H2,1-2H3,(H,24,33) CH$LINK: CAS 136949-58-1 CH$LINK: INCHIKEY YLPBXIKWXNRACS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108055.txt b/BAFG/MSBNK-BAFG-CSL2311108055.txt index 24eb3ca124a..3237d049e79 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108055.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108055.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(CC(O)CO)C(=O)c1c(I)c(NC(=O)C(CO)CO)c(I)c(c1I)C(=O)N(C)CC(O)CO CH$IUPAC: InChI=1S/C20H28I3N3O9/c1-25(3-10(31)7-29)19(34)12-14(21)13(20(35)26(2)4-11(32)8-30)16(23)17(15(12)22)24-18(33)9(5-27)6-28/h9-11,27-32H,3-8H2,1-2H3,(H,24,33) CH$LINK: CAS 136949-58-1 CH$LINK: INCHIKEY YLPBXIKWXNRACS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108056.txt b/BAFG/MSBNK-BAFG-CSL2311108056.txt index 53966fbeed9..89e12a74aac 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108056.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108056.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(CC(O)CO)C(=O)c1c(I)c(NC(=O)C(CO)CO)c(I)c(c1I)C(=O)N(C)CC(O)CO CH$IUPAC: InChI=1S/C20H28I3N3O9/c1-25(3-10(31)7-29)19(34)12-14(21)13(20(35)26(2)4-11(32)8-30)16(23)17(15(12)22)24-18(33)9(5-27)6-28/h9-11,27-32H,3-8H2,1-2H3,(H,24,33) CH$LINK: CAS 136949-58-1 CH$LINK: INCHIKEY YLPBXIKWXNRACS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108057.txt b/BAFG/MSBNK-BAFG-CSL2311108057.txt index 7d4d060fb85..b10dc782362 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108057.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108057.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(CC(O)CO)C(=O)c1c(I)c(NC(=O)C(CO)CO)c(I)c(c1I)C(=O)N(C)CC(O)CO CH$IUPAC: InChI=1S/C20H28I3N3O9/c1-25(3-10(31)7-29)19(34)12-14(21)13(20(35)26(2)4-11(32)8-30)16(23)17(15(12)22)24-18(33)9(5-27)6-28/h9-11,27-32H,3-8H2,1-2H3,(H,24,33) CH$LINK: CAS 136949-58-1 CH$LINK: INCHIKEY YLPBXIKWXNRACS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108058.txt b/BAFG/MSBNK-BAFG-CSL2311108058.txt index 52e0fe00fc6..99be54636e4 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108058.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108058.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(CC(O)CO)C(=O)c1c(I)c(NC(=O)C(CO)CO)c(I)c(c1I)C(=O)N(C)CC(O)CO CH$IUPAC: InChI=1S/C20H28I3N3O9/c1-25(3-10(31)7-29)19(34)12-14(21)13(20(35)26(2)4-11(32)8-30)16(23)17(15(12)22)24-18(33)9(5-27)6-28/h9-11,27-32H,3-8H2,1-2H3,(H,24,33) CH$LINK: CAS 136949-58-1 CH$LINK: INCHIKEY YLPBXIKWXNRACS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108059.txt b/BAFG/MSBNK-BAFG-CSL2311108059.txt index 458d181756b..7b1ec33ab2d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108059.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108059.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCC(=O)N(Cc1ccc(cc1)c2ccccc2c3n[nH]nn3)[C@@H](C(C)C)C(O)=O CH$IUPAC: InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)/t22-/m0/s1 CH$LINK: CAS 137862-53-4 CH$LINK: INCHIKEY ACWBQPMHZXGDFX-QFIPXVFZSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108060.txt b/BAFG/MSBNK-BAFG-CSL2311108060.txt index eddeaf95529..e06e76d1005 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108060.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108060.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCC(=O)N(Cc1ccc(cc1)c2ccccc2c3n[nH]nn3)[C@@H](C(C)C)C(O)=O CH$IUPAC: InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)/t22-/m0/s1 CH$LINK: CAS 137862-53-4 CH$LINK: INCHIKEY ACWBQPMHZXGDFX-QFIPXVFZSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108061.txt b/BAFG/MSBNK-BAFG-CSL2311108061.txt index 483da2b7d5a..71aa5a9cfcf 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108061.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108061.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCC(=O)N(Cc1ccc(cc1)c2ccccc2c3n[nH]nn3)[C@@H](C(C)C)C(O)=O CH$IUPAC: InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)/t22-/m0/s1 CH$LINK: CAS 137862-53-4 CH$LINK: INCHIKEY ACWBQPMHZXGDFX-QFIPXVFZSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108062.txt b/BAFG/MSBNK-BAFG-CSL2311108062.txt index 1668262ec3c..4c62b3673d7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108062.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108062.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCC(=O)N(Cc1ccc(cc1)c2ccccc2c3n[nH]nn3)[C@@H](C(C)C)C(O)=O CH$IUPAC: InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)/t22-/m0/s1 CH$LINK: CAS 137862-53-4 CH$LINK: INCHIKEY ACWBQPMHZXGDFX-QFIPXVFZSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108063.txt b/BAFG/MSBNK-BAFG-CSL2311108063.txt index 6830be8b4cd..a679205c56b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108063.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108063.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCC(=O)N(Cc1ccc(cc1)c2ccccc2c3n[nH]nn3)[C@@H](C(C)C)C(O)=O CH$IUPAC: InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)/t22-/m0/s1 CH$LINK: CAS 137862-53-4 CH$LINK: INCHIKEY ACWBQPMHZXGDFX-QFIPXVFZSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108064.txt b/BAFG/MSBNK-BAFG-CSL2311108064.txt index e38d63dbc0c..99a7c15965f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108064.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108064.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCC(=O)N(Cc1ccc(cc1)c2ccccc2c3n[nH]nn3)[C@@H](C(C)C)C(O)=O CH$IUPAC: InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)/t22-/m0/s1 CH$LINK: CAS 137862-53-4 CH$LINK: INCHIKEY ACWBQPMHZXGDFX-QFIPXVFZSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108065.txt b/BAFG/MSBNK-BAFG-CSL2311108065.txt index f552d2e1a01..727aafbfabf 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108065.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108065.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCC(=O)N(Cc1ccc(cc1)c2ccccc2c3n[nH]nn3)[C@@H](C(C)C)C(O)=O CH$IUPAC: InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)/t22-/m0/s1 CH$LINK: CAS 137862-53-4 CH$LINK: INCHIKEY ACWBQPMHZXGDFX-QFIPXVFZSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108066.txt b/BAFG/MSBNK-BAFG-CSL2311108066.txt index 0536766bbc0..2a95c50698d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108066.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108066.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCC(=O)N(Cc1ccc(cc1)c2ccccc2c3n[nH]nn3)[C@@H](C(C)C)C(O)=O CH$IUPAC: InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)/t22-/m0/s1 CH$LINK: CAS 137862-53-4 CH$LINK: INCHIKEY ACWBQPMHZXGDFX-QFIPXVFZSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108067.txt b/BAFG/MSBNK-BAFG-CSL2311108067.txt index 5072bbd8f70..fc298be8ad6 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108067.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108067.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCC(=O)N(Cc1ccc(cc1)c2ccccc2c3n[nH]nn3)[C@@H](C(C)C)C(O)=O CH$IUPAC: InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)/t22-/m0/s1 CH$LINK: CAS 137862-53-4 CH$LINK: INCHIKEY ACWBQPMHZXGDFX-QFIPXVFZSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108068.txt b/BAFG/MSBNK-BAFG-CSL2311108068.txt index 2d0a4279ee5..6cb4137d26b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108068.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108068.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCC(=O)N(Cc1ccc(cc1)c2ccccc2c3n[nH]nn3)[C@@H](C(C)C)C(O)=O CH$IUPAC: InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)/t22-/m0/s1 CH$LINK: CAS 137862-53-4 CH$LINK: INCHIKEY ACWBQPMHZXGDFX-QFIPXVFZSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108069.txt b/BAFG/MSBNK-BAFG-CSL2311108069.txt index faa4cf080f5..8c7da2998db 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108069.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108069.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCC(=O)N(Cc1ccc(cc1)c2ccccc2c3n[nH]nn3)[C@@H](C(C)C)C(O)=O CH$IUPAC: InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)/t22-/m0/s1 CH$LINK: CAS 137862-53-4 CH$LINK: INCHIKEY ACWBQPMHZXGDFX-QFIPXVFZSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108070.txt b/BAFG/MSBNK-BAFG-CSL2311108070.txt index 472e24c13bc..cc91040c2ce 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108070.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108070.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCC(=O)N(Cc1ccc(cc1)c2ccccc2c3n[nH]nn3)[C@@H](C(C)C)C(O)=O CH$IUPAC: InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)/t22-/m0/s1 CH$LINK: CAS 137862-53-4 CH$LINK: INCHIKEY ACWBQPMHZXGDFX-QFIPXVFZSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108071.txt b/BAFG/MSBNK-BAFG-CSL2311108071.txt index 59010e7fb31..9906e396b30 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108071.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108071.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCC(=O)N(Cc1ccc(cc1)c2ccccc2c3n[nH]nn3)[C@@H](C(C)C)C(O)=O CH$IUPAC: InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)/t22-/m0/s1 CH$LINK: CAS 137862-53-4 CH$LINK: INCHIKEY ACWBQPMHZXGDFX-QFIPXVFZSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108072.txt b/BAFG/MSBNK-BAFG-CSL2311108072.txt index b3271586dc3..3e287268a15 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108072.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108072.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCC(=O)N(Cc1ccc(cc1)c2ccccc2c3n[nH]nn3)[C@@H](C(C)C)C(O)=O CH$IUPAC: InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)/t22-/m0/s1 CH$LINK: CAS 137862-53-4 CH$LINK: INCHIKEY ACWBQPMHZXGDFX-QFIPXVFZSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108073.txt b/BAFG/MSBNK-BAFG-CSL2311108073.txt index 7abd62fbfa6..c946eac2e87 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108073.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108073.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCC(=O)N(Cc1ccc(cc1)c2ccccc2c3n[nH]nn3)[C@@H](C(C)C)C(O)=O CH$IUPAC: InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)/t22-/m0/s1 CH$LINK: CAS 137862-53-4 CH$LINK: INCHIKEY ACWBQPMHZXGDFX-QFIPXVFZSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108074.txt b/BAFG/MSBNK-BAFG-CSL2311108074.txt index 9299bd84211..d05c3622b93 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108074.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108074.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCC(=O)N(Cc1ccc(cc1)c2ccccc2c3n[nH]nn3)[C@@H](C(C)C)C(O)=O CH$IUPAC: InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)/t22-/m0/s1 CH$LINK: CAS 137862-53-4 CH$LINK: INCHIKEY ACWBQPMHZXGDFX-QFIPXVFZSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108075.txt b/BAFG/MSBNK-BAFG-CSL2311108075.txt index fd9a072e033..e24e5c42bc5 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108075.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108075.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2) CH$IUPAC: InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1 CH$LINK: CAS 114-07-8 CH$LINK: INCHIKEY ULGZDMOVFRHVEP-RWJQBGPGSA-N +CH$LINK: ChemOnt CHEMONTID:0000011; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbohydrates and carbohydrate conjugates AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108076.txt b/BAFG/MSBNK-BAFG-CSL2311108076.txt index 0d5a56337cf..27878e0cad8 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108076.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108076.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2) CH$IUPAC: InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1 CH$LINK: CAS 114-07-8 CH$LINK: INCHIKEY ULGZDMOVFRHVEP-RWJQBGPGSA-N +CH$LINK: ChemOnt CHEMONTID:0000011; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbohydrates and carbohydrate conjugates AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108077.txt b/BAFG/MSBNK-BAFG-CSL2311108077.txt index d9194892120..61905213de1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108077.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108077.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2) CH$IUPAC: InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1 CH$LINK: CAS 114-07-8 CH$LINK: INCHIKEY ULGZDMOVFRHVEP-RWJQBGPGSA-N +CH$LINK: ChemOnt CHEMONTID:0000011; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbohydrates and carbohydrate conjugates AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108078.txt b/BAFG/MSBNK-BAFG-CSL2311108078.txt index 1a2ba8d9d92..1f35f95d45a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108078.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108078.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2) CH$IUPAC: InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1 CH$LINK: CAS 114-07-8 CH$LINK: INCHIKEY ULGZDMOVFRHVEP-RWJQBGPGSA-N +CH$LINK: ChemOnt CHEMONTID:0000011; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbohydrates and carbohydrate conjugates AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108079.txt b/BAFG/MSBNK-BAFG-CSL2311108079.txt index 81199e41d74..f6da7fcce3f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108079.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108079.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2) CH$IUPAC: InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1 CH$LINK: CAS 114-07-8 CH$LINK: INCHIKEY ULGZDMOVFRHVEP-RWJQBGPGSA-N +CH$LINK: ChemOnt CHEMONTID:0000011; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbohydrates and carbohydrate conjugates AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108080.txt b/BAFG/MSBNK-BAFG-CSL2311108080.txt index d00365ce155..93b5b9a339c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108080.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108080.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2) CH$IUPAC: InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1 CH$LINK: CAS 114-07-8 CH$LINK: INCHIKEY ULGZDMOVFRHVEP-RWJQBGPGSA-N +CH$LINK: ChemOnt CHEMONTID:0000011; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbohydrates and carbohydrate conjugates AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108081.txt b/BAFG/MSBNK-BAFG-CSL2311108081.txt index ee728ef5e18..d55e0c0f9ff 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108081.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108081.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2) CH$IUPAC: InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1 CH$LINK: CAS 114-07-8 CH$LINK: INCHIKEY ULGZDMOVFRHVEP-RWJQBGPGSA-N +CH$LINK: ChemOnt CHEMONTID:0000011; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbohydrates and carbohydrate conjugates AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108082.txt b/BAFG/MSBNK-BAFG-CSL2311108082.txt index 26829d66873..27630cb8d73 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108082.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108082.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2) CH$IUPAC: InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1 CH$LINK: CAS 114-07-8 CH$LINK: INCHIKEY ULGZDMOVFRHVEP-RWJQBGPGSA-N +CH$LINK: ChemOnt CHEMONTID:0000011; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbohydrates and carbohydrate conjugates AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108083.txt b/BAFG/MSBNK-BAFG-CSL2311108083.txt index 7a40d88975e..0e6ea903998 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108083.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108083.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2) CH$IUPAC: InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1 CH$LINK: CAS 114-07-8 CH$LINK: INCHIKEY ULGZDMOVFRHVEP-RWJQBGPGSA-N +CH$LINK: ChemOnt CHEMONTID:0000011; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbohydrates and carbohydrate conjugates AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108084.txt b/BAFG/MSBNK-BAFG-CSL2311108084.txt index e80b641ab7e..bfc52f80c30 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108084.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108084.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2) CH$IUPAC: InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1 CH$LINK: CAS 114-07-8 CH$LINK: INCHIKEY ULGZDMOVFRHVEP-RWJQBGPGSA-N +CH$LINK: ChemOnt CHEMONTID:0000011; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbohydrates and carbohydrate conjugates AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108085.txt b/BAFG/MSBNK-BAFG-CSL2311108085.txt index b19657aba5a..02a1e811158 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108085.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108085.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2) CH$IUPAC: InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1 CH$LINK: CAS 114-07-8 CH$LINK: INCHIKEY ULGZDMOVFRHVEP-RWJQBGPGSA-N +CH$LINK: ChemOnt CHEMONTID:0000011; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbohydrates and carbohydrate conjugates AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108086.txt b/BAFG/MSBNK-BAFG-CSL2311108086.txt index 538553cabc5..938be4d3bf3 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108086.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108086.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2) CH$IUPAC: InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1 CH$LINK: CAS 114-07-8 CH$LINK: INCHIKEY ULGZDMOVFRHVEP-RWJQBGPGSA-N +CH$LINK: ChemOnt CHEMONTID:0000011; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbohydrates and carbohydrate conjugates AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108087.txt b/BAFG/MSBNK-BAFG-CSL2311108087.txt index 345a4fb0ea9..bc33065bffd 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108087.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108087.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2) CH$IUPAC: InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1 CH$LINK: CAS 114-07-8 CH$LINK: INCHIKEY ULGZDMOVFRHVEP-RWJQBGPGSA-N +CH$LINK: ChemOnt CHEMONTID:0000011; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbohydrates and carbohydrate conjugates AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108088.txt b/BAFG/MSBNK-BAFG-CSL2311108088.txt index f6f4347176b..9d967e9d7a8 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108088.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108088.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2) CH$IUPAC: InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1 CH$LINK: CAS 114-07-8 CH$LINK: INCHIKEY ULGZDMOVFRHVEP-RWJQBGPGSA-N +CH$LINK: ChemOnt CHEMONTID:0000011; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbohydrates and carbohydrate conjugates AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108089.txt b/BAFG/MSBNK-BAFG-CSL2311108089.txt index 756fc6c5997..e0cee2f0381 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108089.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108089.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2) CH$IUPAC: InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1 CH$LINK: CAS 114-07-8 CH$LINK: INCHIKEY ULGZDMOVFRHVEP-RWJQBGPGSA-N +CH$LINK: ChemOnt CHEMONTID:0000011; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbohydrates and carbohydrate conjugates AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108090.txt b/BAFG/MSBNK-BAFG-CSL2311108090.txt index baa64b07d94..57d49dcc388 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108090.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108090.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2) CH$IUPAC: InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1 CH$LINK: CAS 114-07-8 CH$LINK: INCHIKEY ULGZDMOVFRHVEP-RWJQBGPGSA-N +CH$LINK: ChemOnt CHEMONTID:0000011; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbohydrates and carbohydrate conjugates AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108107.txt b/BAFG/MSBNK-BAFG-CSL2311108107.txt index 894a6215bb9..79271ac19f5 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108107.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108107.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C1=NC=[N+](C=C1F)[O-])C(CN2C=NC=N2)(C3=C(C=C(C=C3)F)F)O CH$IUPAC: InChI=1S/C16H14F3N5O2/c1-10(15-14(19)5-24(26)9-21-15)16(25,6-23-8-20-7-22-23)12-3-2-11(17)4-13(12)18/h2-5,7-10,25H,6H2,1H3 CH$LINK: CAS 618109-05-0 CH$LINK: INCHIKEY KPLFPLUCFPRUHU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002811; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylpropanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108108.txt b/BAFG/MSBNK-BAFG-CSL2311108108.txt index b7ef74e29df..6ca0d80cbb7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108108.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108108.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C1=NC=[N+](C=C1F)[O-])C(CN2C=NC=N2)(C3=C(C=C(C=C3)F)F)O CH$IUPAC: InChI=1S/C16H14F3N5O2/c1-10(15-14(19)5-24(26)9-21-15)16(25,6-23-8-20-7-22-23)12-3-2-11(17)4-13(12)18/h2-5,7-10,25H,6H2,1H3 CH$LINK: CAS 618109-05-0 CH$LINK: INCHIKEY KPLFPLUCFPRUHU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002811; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylpropanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108109.txt b/BAFG/MSBNK-BAFG-CSL2311108109.txt index 3be486e6099..9f0bb38cc3a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108109.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108109.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C1=NC=[N+](C=C1F)[O-])C(CN2C=NC=N2)(C3=C(C=C(C=C3)F)F)O CH$IUPAC: InChI=1S/C16H14F3N5O2/c1-10(15-14(19)5-24(26)9-21-15)16(25,6-23-8-20-7-22-23)12-3-2-11(17)4-13(12)18/h2-5,7-10,25H,6H2,1H3 CH$LINK: CAS 618109-05-0 CH$LINK: INCHIKEY KPLFPLUCFPRUHU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002811; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylpropanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108110.txt b/BAFG/MSBNK-BAFG-CSL2311108110.txt index 3b673382ccc..2f1f3da5b5a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108110.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108110.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C1=NC=[N+](C=C1F)[O-])C(CN2C=NC=N2)(C3=C(C=C(C=C3)F)F)O CH$IUPAC: InChI=1S/C16H14F3N5O2/c1-10(15-14(19)5-24(26)9-21-15)16(25,6-23-8-20-7-22-23)12-3-2-11(17)4-13(12)18/h2-5,7-10,25H,6H2,1H3 CH$LINK: CAS 618109-05-0 CH$LINK: INCHIKEY KPLFPLUCFPRUHU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002811; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylpropanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108111.txt b/BAFG/MSBNK-BAFG-CSL2311108111.txt index 779f71bf026..fbbe5d5212e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108111.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108111.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C1=NC=[N+](C=C1F)[O-])C(CN2C=NC=N2)(C3=C(C=C(C=C3)F)F)O CH$IUPAC: InChI=1S/C16H14F3N5O2/c1-10(15-14(19)5-24(26)9-21-15)16(25,6-23-8-20-7-22-23)12-3-2-11(17)4-13(12)18/h2-5,7-10,25H,6H2,1H3 CH$LINK: CAS 618109-05-0 CH$LINK: INCHIKEY KPLFPLUCFPRUHU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002811; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylpropanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108112.txt b/BAFG/MSBNK-BAFG-CSL2311108112.txt index bad6d29e02e..25a9f49fd42 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108112.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108112.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C1=NC=[N+](C=C1F)[O-])C(CN2C=NC=N2)(C3=C(C=C(C=C3)F)F)O CH$IUPAC: InChI=1S/C16H14F3N5O2/c1-10(15-14(19)5-24(26)9-21-15)16(25,6-23-8-20-7-22-23)12-3-2-11(17)4-13(12)18/h2-5,7-10,25H,6H2,1H3 CH$LINK: CAS 618109-05-0 CH$LINK: INCHIKEY KPLFPLUCFPRUHU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002811; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylpropanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108113.txt b/BAFG/MSBNK-BAFG-CSL2311108113.txt index d53f7ac1505..0f260aee758 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108113.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108113.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C1=NC=[N+](C=C1F)[O-])C(CN2C=NC=N2)(C3=C(C=C(C=C3)F)F)O CH$IUPAC: InChI=1S/C16H14F3N5O2/c1-10(15-14(19)5-24(26)9-21-15)16(25,6-23-8-20-7-22-23)12-3-2-11(17)4-13(12)18/h2-5,7-10,25H,6H2,1H3 CH$LINK: CAS 618109-05-0 CH$LINK: INCHIKEY KPLFPLUCFPRUHU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002811; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylpropanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108114.txt b/BAFG/MSBNK-BAFG-CSL2311108114.txt index 3ee1fb7d107..c6a4a3fa2f8 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108114.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108114.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C1=NC=[N+](C=C1F)[O-])C(CN2C=NC=N2)(C3=C(C=C(C=C3)F)F)O CH$IUPAC: InChI=1S/C16H14F3N5O2/c1-10(15-14(19)5-24(26)9-21-15)16(25,6-23-8-20-7-22-23)12-3-2-11(17)4-13(12)18/h2-5,7-10,25H,6H2,1H3 CH$LINK: CAS 618109-05-0 CH$LINK: INCHIKEY KPLFPLUCFPRUHU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002811; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylpropanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108115.txt b/BAFG/MSBNK-BAFG-CSL2311108115.txt index 9483d1e2ed6..8204c26f47a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108115.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108115.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C1=NC=[N+](C=C1F)[O-])C(CN2C=NC=N2)(C3=C(C=C(C=C3)F)F)O CH$IUPAC: InChI=1S/C16H14F3N5O2/c1-10(15-14(19)5-24(26)9-21-15)16(25,6-23-8-20-7-22-23)12-3-2-11(17)4-13(12)18/h2-5,7-10,25H,6H2,1H3 CH$LINK: CAS 618109-05-0 CH$LINK: INCHIKEY KPLFPLUCFPRUHU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002811; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylpropanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108116.txt b/BAFG/MSBNK-BAFG-CSL2311108116.txt index 056aaf6c05f..fcb7551dedd 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108116.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108116.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C1=NC=[N+](C=C1F)[O-])C(CN2C=NC=N2)(C3=C(C=C(C=C3)F)F)O CH$IUPAC: InChI=1S/C16H14F3N5O2/c1-10(15-14(19)5-24(26)9-21-15)16(25,6-23-8-20-7-22-23)12-3-2-11(17)4-13(12)18/h2-5,7-10,25H,6H2,1H3 CH$LINK: CAS 618109-05-0 CH$LINK: INCHIKEY KPLFPLUCFPRUHU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002811; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylpropanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108117.txt b/BAFG/MSBNK-BAFG-CSL2311108117.txt index 68de14eb4d7..2933e5dcbaa 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108117.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108117.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C1=NC=[N+](C=C1F)[O-])C(CN2C=NC=N2)(C3=C(C=C(C=C3)F)F)O CH$IUPAC: InChI=1S/C16H14F3N5O2/c1-10(15-14(19)5-24(26)9-21-15)16(25,6-23-8-20-7-22-23)12-3-2-11(17)4-13(12)18/h2-5,7-10,25H,6H2,1H3 CH$LINK: CAS 618109-05-0 CH$LINK: INCHIKEY KPLFPLUCFPRUHU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002811; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylpropanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108118.txt b/BAFG/MSBNK-BAFG-CSL2311108118.txt index b9b49985b8b..5d63c226d65 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108118.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108118.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C1=NC=[N+](C=C1F)[O-])C(CN2C=NC=N2)(C3=C(C=C(C=C3)F)F)O CH$IUPAC: InChI=1S/C16H14F3N5O2/c1-10(15-14(19)5-24(26)9-21-15)16(25,6-23-8-20-7-22-23)12-3-2-11(17)4-13(12)18/h2-5,7-10,25H,6H2,1H3 CH$LINK: CAS 618109-05-0 CH$LINK: INCHIKEY KPLFPLUCFPRUHU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002811; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylpropanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108119.txt b/BAFG/MSBNK-BAFG-CSL2311108119.txt index 14a5fb6b4a3..f660be3d4db 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108119.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108119.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C1=NC=[N+](C=C1F)[O-])C(CN2C=NC=N2)(C3=C(C=C(C=C3)F)F)O CH$IUPAC: InChI=1S/C16H14F3N5O2/c1-10(15-14(19)5-24(26)9-21-15)16(25,6-23-8-20-7-22-23)12-3-2-11(17)4-13(12)18/h2-5,7-10,25H,6H2,1H3 CH$LINK: CAS 618109-05-0 CH$LINK: INCHIKEY KPLFPLUCFPRUHU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002811; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylpropanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108120.txt b/BAFG/MSBNK-BAFG-CSL2311108120.txt index d9155c2a20f..0a2dbc3dd71 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108120.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108120.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C1=NC=[N+](C=C1F)[O-])C(CN2C=NC=N2)(C3=C(C=C(C=C3)F)F)O CH$IUPAC: InChI=1S/C16H14F3N5O2/c1-10(15-14(19)5-24(26)9-21-15)16(25,6-23-8-20-7-22-23)12-3-2-11(17)4-13(12)18/h2-5,7-10,25H,6H2,1H3 CH$LINK: CAS 618109-05-0 CH$LINK: INCHIKEY KPLFPLUCFPRUHU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002811; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylpropanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108121.txt b/BAFG/MSBNK-BAFG-CSL2311108121.txt index a22779dd9f1..fdf09e9681c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108121.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108121.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C1=NC=[N+](C=C1F)[O-])C(CN2C=NC=N2)(C3=C(C=C(C=C3)F)F)O CH$IUPAC: InChI=1S/C16H14F3N5O2/c1-10(15-14(19)5-24(26)9-21-15)16(25,6-23-8-20-7-22-23)12-3-2-11(17)4-13(12)18/h2-5,7-10,25H,6H2,1H3 CH$LINK: CAS 618109-05-0 CH$LINK: INCHIKEY KPLFPLUCFPRUHU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002811; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylpropanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108122.txt b/BAFG/MSBNK-BAFG-CSL2311108122.txt index 2cd25a3b0a1..7e649fd5838 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108122.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108122.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C1=NC=[N+](C=C1F)[O-])C(CN2C=NC=N2)(C3=C(C=C(C=C3)F)F)O CH$IUPAC: InChI=1S/C16H14F3N5O2/c1-10(15-14(19)5-24(26)9-21-15)16(25,6-23-8-20-7-22-23)12-3-2-11(17)4-13(12)18/h2-5,7-10,25H,6H2,1H3 CH$LINK: CAS 618109-05-0 CH$LINK: INCHIKEY KPLFPLUCFPRUHU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002811; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylpropanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108123.txt b/BAFG/MSBNK-BAFG-CSL2311108123.txt index f008a23d451..1c029060199 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108123.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108123.txt @@ -15,6 +15,7 @@ CH$SMILES: Clc1ccc2OC(=S)Nc2c1 CH$IUPAC: InChI=1S/C7H4ClNOS/c8-4-1-2-6-5(3-4)9-7(11)10-6/h1-3H,(H,9,11) CH$LINK: CAS 22876-19-3 CH$LINK: INCHIKEY BOBIZYYFYLLRAH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000302; Organic compounds; Organoheterocyclic compounds; Benzoxazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108124.txt b/BAFG/MSBNK-BAFG-CSL2311108124.txt index 59a644e30a6..c07d1f0f3b0 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108124.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108124.txt @@ -15,6 +15,7 @@ CH$SMILES: Clc1ccc2OC(=S)Nc2c1 CH$IUPAC: InChI=1S/C7H4ClNOS/c8-4-1-2-6-5(3-4)9-7(11)10-6/h1-3H,(H,9,11) CH$LINK: CAS 22876-19-3 CH$LINK: INCHIKEY BOBIZYYFYLLRAH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000302; Organic compounds; Organoheterocyclic compounds; Benzoxazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108125.txt b/BAFG/MSBNK-BAFG-CSL2311108125.txt index 1a5f10935ae..976e2e0aa6c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108125.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108125.txt @@ -15,6 +15,7 @@ CH$SMILES: Clc1ccc2OC(=S)Nc2c1 CH$IUPAC: InChI=1S/C7H4ClNOS/c8-4-1-2-6-5(3-4)9-7(11)10-6/h1-3H,(H,9,11) CH$LINK: CAS 22876-19-3 CH$LINK: INCHIKEY BOBIZYYFYLLRAH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000302; Organic compounds; Organoheterocyclic compounds; Benzoxazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108126.txt b/BAFG/MSBNK-BAFG-CSL2311108126.txt index 08a1d83a720..785d5d4b1dc 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108126.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108126.txt @@ -15,6 +15,7 @@ CH$SMILES: Clc1ccc2OC(=S)Nc2c1 CH$IUPAC: InChI=1S/C7H4ClNOS/c8-4-1-2-6-5(3-4)9-7(11)10-6/h1-3H,(H,9,11) CH$LINK: CAS 22876-19-3 CH$LINK: INCHIKEY BOBIZYYFYLLRAH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000302; Organic compounds; Organoheterocyclic compounds; Benzoxazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108127.txt b/BAFG/MSBNK-BAFG-CSL2311108127.txt index 79f6347491c..61db3c16ac7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108127.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108127.txt @@ -15,6 +15,7 @@ CH$SMILES: Clc1ccc2OC(=S)Nc2c1 CH$IUPAC: InChI=1S/C7H4ClNOS/c8-4-1-2-6-5(3-4)9-7(11)10-6/h1-3H,(H,9,11) CH$LINK: CAS 22876-19-3 CH$LINK: INCHIKEY BOBIZYYFYLLRAH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000302; Organic compounds; Organoheterocyclic compounds; Benzoxazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108128.txt b/BAFG/MSBNK-BAFG-CSL2311108128.txt index 2f673aa227c..ffd2d9e80c3 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108128.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108128.txt @@ -15,6 +15,7 @@ CH$SMILES: Clc1ccc2OC(=S)Nc2c1 CH$IUPAC: InChI=1S/C7H4ClNOS/c8-4-1-2-6-5(3-4)9-7(11)10-6/h1-3H,(H,9,11) CH$LINK: CAS 22876-19-3 CH$LINK: INCHIKEY BOBIZYYFYLLRAH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000302; Organic compounds; Organoheterocyclic compounds; Benzoxazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108129.txt b/BAFG/MSBNK-BAFG-CSL2311108129.txt index a72e7fb7efd..1871d42e445 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108129.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108129.txt @@ -15,6 +15,7 @@ CH$SMILES: Clc1ccc2OC(=S)Nc2c1 CH$IUPAC: InChI=1S/C7H4ClNOS/c8-4-1-2-6-5(3-4)9-7(11)10-6/h1-3H,(H,9,11) CH$LINK: CAS 22876-19-3 CH$LINK: INCHIKEY BOBIZYYFYLLRAH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000302; Organic compounds; Organoheterocyclic compounds; Benzoxazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108130.txt b/BAFG/MSBNK-BAFG-CSL2311108130.txt index ecda3331c63..f5f992d5315 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108130.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108130.txt @@ -15,6 +15,7 @@ CH$SMILES: Clc1ccc2OC(=S)Nc2c1 CH$IUPAC: InChI=1S/C7H4ClNOS/c8-4-1-2-6-5(3-4)9-7(11)10-6/h1-3H,(H,9,11) CH$LINK: CAS 22876-19-3 CH$LINK: INCHIKEY BOBIZYYFYLLRAH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000302; Organic compounds; Organoheterocyclic compounds; Benzoxazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108131.txt b/BAFG/MSBNK-BAFG-CSL2311108131.txt index 27de80db623..60c96dd7ea6 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108131.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108131.txt @@ -15,6 +15,7 @@ CH$SMILES: Clc1ccc2OC(=S)Nc2c1 CH$IUPAC: InChI=1S/C7H4ClNOS/c8-4-1-2-6-5(3-4)9-7(11)10-6/h1-3H,(H,9,11) CH$LINK: CAS 22876-19-3 CH$LINK: INCHIKEY BOBIZYYFYLLRAH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000302; Organic compounds; Organoheterocyclic compounds; Benzoxazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108132.txt b/BAFG/MSBNK-BAFG-CSL2311108132.txt index 2b49e69d9fc..33a2739d9d7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108132.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108132.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2) CH$IUPAC: InChI=1S/C38H69NO13/c1-15-26-38(10,45)31(42)21(4)28(40)19(2)17-37(9,47-14)33(52-35-29(41)25(39(11)12)16-20(3)48-35)22(5)30(23(6)34(44)50-26)51-27-18-36(8,46-13)32(43)24(7)49-27/h19-27,29-33,35,41-43,45H,15-18H2,1-14H3/t19-,20-,21+,22+,23-,24+,25+,26-,27+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1 CH$LINK: CAS 81103-11-9 CH$LINK: INCHIKEY AGOYDEPGAOXOCK-KCBOHYOISA-N +CH$LINK: ChemOnt CHEMONTID:0000011; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbohydrates and carbohydrate conjugates AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108133.txt b/BAFG/MSBNK-BAFG-CSL2311108133.txt index 88258f81807..9edddd0d941 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108133.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108133.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2) CH$IUPAC: InChI=1S/C38H69NO13/c1-15-26-38(10,45)31(42)21(4)28(40)19(2)17-37(9,47-14)33(52-35-29(41)25(39(11)12)16-20(3)48-35)22(5)30(23(6)34(44)50-26)51-27-18-36(8,46-13)32(43)24(7)49-27/h19-27,29-33,35,41-43,45H,15-18H2,1-14H3/t19-,20-,21+,22+,23-,24+,25+,26-,27+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1 CH$LINK: CAS 81103-11-9 CH$LINK: INCHIKEY AGOYDEPGAOXOCK-KCBOHYOISA-N +CH$LINK: ChemOnt CHEMONTID:0000011; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbohydrates and carbohydrate conjugates AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108134.txt b/BAFG/MSBNK-BAFG-CSL2311108134.txt index d19eecea988..91544e7a97c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108134.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108134.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2) CH$IUPAC: InChI=1S/C38H69NO13/c1-15-26-38(10,45)31(42)21(4)28(40)19(2)17-37(9,47-14)33(52-35-29(41)25(39(11)12)16-20(3)48-35)22(5)30(23(6)34(44)50-26)51-27-18-36(8,46-13)32(43)24(7)49-27/h19-27,29-33,35,41-43,45H,15-18H2,1-14H3/t19-,20-,21+,22+,23-,24+,25+,26-,27+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1 CH$LINK: CAS 81103-11-9 CH$LINK: INCHIKEY AGOYDEPGAOXOCK-KCBOHYOISA-N +CH$LINK: ChemOnt CHEMONTID:0000011; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbohydrates and carbohydrate conjugates AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108135.txt b/BAFG/MSBNK-BAFG-CSL2311108135.txt index 4f174f1f915..74ce46a18b1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108135.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108135.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2) CH$IUPAC: InChI=1S/C38H69NO13/c1-15-26-38(10,45)31(42)21(4)28(40)19(2)17-37(9,47-14)33(52-35-29(41)25(39(11)12)16-20(3)48-35)22(5)30(23(6)34(44)50-26)51-27-18-36(8,46-13)32(43)24(7)49-27/h19-27,29-33,35,41-43,45H,15-18H2,1-14H3/t19-,20-,21+,22+,23-,24+,25+,26-,27+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1 CH$LINK: CAS 81103-11-9 CH$LINK: INCHIKEY AGOYDEPGAOXOCK-KCBOHYOISA-N +CH$LINK: ChemOnt CHEMONTID:0000011; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbohydrates and carbohydrate conjugates AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108136.txt b/BAFG/MSBNK-BAFG-CSL2311108136.txt index 2f8a25c67f9..bed8f6193ee 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108136.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108136.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2) CH$IUPAC: InChI=1S/C38H69NO13/c1-15-26-38(10,45)31(42)21(4)28(40)19(2)17-37(9,47-14)33(52-35-29(41)25(39(11)12)16-20(3)48-35)22(5)30(23(6)34(44)50-26)51-27-18-36(8,46-13)32(43)24(7)49-27/h19-27,29-33,35,41-43,45H,15-18H2,1-14H3/t19-,20-,21+,22+,23-,24+,25+,26-,27+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1 CH$LINK: CAS 81103-11-9 CH$LINK: INCHIKEY AGOYDEPGAOXOCK-KCBOHYOISA-N +CH$LINK: ChemOnt CHEMONTID:0000011; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbohydrates and carbohydrate conjugates AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108137.txt b/BAFG/MSBNK-BAFG-CSL2311108137.txt index f652a13d862..17f73820f85 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108137.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108137.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2) CH$IUPAC: InChI=1S/C38H69NO13/c1-15-26-38(10,45)31(42)21(4)28(40)19(2)17-37(9,47-14)33(52-35-29(41)25(39(11)12)16-20(3)48-35)22(5)30(23(6)34(44)50-26)51-27-18-36(8,46-13)32(43)24(7)49-27/h19-27,29-33,35,41-43,45H,15-18H2,1-14H3/t19-,20-,21+,22+,23-,24+,25+,26-,27+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1 CH$LINK: CAS 81103-11-9 CH$LINK: INCHIKEY AGOYDEPGAOXOCK-KCBOHYOISA-N +CH$LINK: ChemOnt CHEMONTID:0000011; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbohydrates and carbohydrate conjugates AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108138.txt b/BAFG/MSBNK-BAFG-CSL2311108138.txt index eb5da4d8777..8354b36735a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108138.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108138.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2) CH$IUPAC: InChI=1S/C38H69NO13/c1-15-26-38(10,45)31(42)21(4)28(40)19(2)17-37(9,47-14)33(52-35-29(41)25(39(11)12)16-20(3)48-35)22(5)30(23(6)34(44)50-26)51-27-18-36(8,46-13)32(43)24(7)49-27/h19-27,29-33,35,41-43,45H,15-18H2,1-14H3/t19-,20-,21+,22+,23-,24+,25+,26-,27+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1 CH$LINK: CAS 81103-11-9 CH$LINK: INCHIKEY AGOYDEPGAOXOCK-KCBOHYOISA-N +CH$LINK: ChemOnt CHEMONTID:0000011; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbohydrates and carbohydrate conjugates AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108139.txt b/BAFG/MSBNK-BAFG-CSL2311108139.txt index da165fbfa5c..0160c79162d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108139.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108139.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2) CH$IUPAC: InChI=1S/C38H69NO13/c1-15-26-38(10,45)31(42)21(4)28(40)19(2)17-37(9,47-14)33(52-35-29(41)25(39(11)12)16-20(3)48-35)22(5)30(23(6)34(44)50-26)51-27-18-36(8,46-13)32(43)24(7)49-27/h19-27,29-33,35,41-43,45H,15-18H2,1-14H3/t19-,20-,21+,22+,23-,24+,25+,26-,27+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1 CH$LINK: CAS 81103-11-9 CH$LINK: INCHIKEY AGOYDEPGAOXOCK-KCBOHYOISA-N +CH$LINK: ChemOnt CHEMONTID:0000011; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbohydrates and carbohydrate conjugates AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108140.txt b/BAFG/MSBNK-BAFG-CSL2311108140.txt index 74e99662e1b..9a2572534fc 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108140.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108140.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2) CH$IUPAC: InChI=1S/C38H69NO13/c1-15-26-38(10,45)31(42)21(4)28(40)19(2)17-37(9,47-14)33(52-35-29(41)25(39(11)12)16-20(3)48-35)22(5)30(23(6)34(44)50-26)51-27-18-36(8,46-13)32(43)24(7)49-27/h19-27,29-33,35,41-43,45H,15-18H2,1-14H3/t19-,20-,21+,22+,23-,24+,25+,26-,27+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1 CH$LINK: CAS 81103-11-9 CH$LINK: INCHIKEY AGOYDEPGAOXOCK-KCBOHYOISA-N +CH$LINK: ChemOnt CHEMONTID:0000011; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbohydrates and carbohydrate conjugates AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108141.txt b/BAFG/MSBNK-BAFG-CSL2311108141.txt index a319f1d7d71..b01dbe3ab40 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108141.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108141.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2) CH$IUPAC: InChI=1S/C38H69NO13/c1-15-26-38(10,45)31(42)21(4)28(40)19(2)17-37(9,47-14)33(52-35-29(41)25(39(11)12)16-20(3)48-35)22(5)30(23(6)34(44)50-26)51-27-18-36(8,46-13)32(43)24(7)49-27/h19-27,29-33,35,41-43,45H,15-18H2,1-14H3/t19-,20-,21+,22+,23-,24+,25+,26-,27+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1 CH$LINK: CAS 81103-11-9 CH$LINK: INCHIKEY AGOYDEPGAOXOCK-KCBOHYOISA-N +CH$LINK: ChemOnt CHEMONTID:0000011; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbohydrates and carbohydrate conjugates AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108142.txt b/BAFG/MSBNK-BAFG-CSL2311108142.txt index 429a23dd12b..996b30af140 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108142.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108142.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2) CH$IUPAC: InChI=1S/C38H69NO13/c1-15-26-38(10,45)31(42)21(4)28(40)19(2)17-37(9,47-14)33(52-35-29(41)25(39(11)12)16-20(3)48-35)22(5)30(23(6)34(44)50-26)51-27-18-36(8,46-13)32(43)24(7)49-27/h19-27,29-33,35,41-43,45H,15-18H2,1-14H3/t19-,20-,21+,22+,23-,24+,25+,26-,27+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1 CH$LINK: CAS 81103-11-9 CH$LINK: INCHIKEY AGOYDEPGAOXOCK-KCBOHYOISA-N +CH$LINK: ChemOnt CHEMONTID:0000011; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbohydrates and carbohydrate conjugates AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108143.txt b/BAFG/MSBNK-BAFG-CSL2311108143.txt index faab1a7ff47..3bf9568e692 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108143.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108143.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2) CH$IUPAC: InChI=1S/C38H69NO13/c1-15-26-38(10,45)31(42)21(4)28(40)19(2)17-37(9,47-14)33(52-35-29(41)25(39(11)12)16-20(3)48-35)22(5)30(23(6)34(44)50-26)51-27-18-36(8,46-13)32(43)24(7)49-27/h19-27,29-33,35,41-43,45H,15-18H2,1-14H3/t19-,20-,21+,22+,23-,24+,25+,26-,27+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1 CH$LINK: CAS 81103-11-9 CH$LINK: INCHIKEY AGOYDEPGAOXOCK-KCBOHYOISA-N +CH$LINK: ChemOnt CHEMONTID:0000011; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbohydrates and carbohydrate conjugates AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108144.txt b/BAFG/MSBNK-BAFG-CSL2311108144.txt index 882871ce798..21749106a68 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108144.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108144.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2) CH$IUPAC: InChI=1S/C38H69NO13/c1-15-26-38(10,45)31(42)21(4)28(40)19(2)17-37(9,47-14)33(52-35-29(41)25(39(11)12)16-20(3)48-35)22(5)30(23(6)34(44)50-26)51-27-18-36(8,46-13)32(43)24(7)49-27/h19-27,29-33,35,41-43,45H,15-18H2,1-14H3/t19-,20-,21+,22+,23-,24+,25+,26-,27+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1 CH$LINK: CAS 81103-11-9 CH$LINK: INCHIKEY AGOYDEPGAOXOCK-KCBOHYOISA-N +CH$LINK: ChemOnt CHEMONTID:0000011; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbohydrates and carbohydrate conjugates AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108145.txt b/BAFG/MSBNK-BAFG-CSL2311108145.txt index 8fb254a7b56..7517a3daa95 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108145.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108145.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2) CH$IUPAC: InChI=1S/C38H69NO13/c1-15-26-38(10,45)31(42)21(4)28(40)19(2)17-37(9,47-14)33(52-35-29(41)25(39(11)12)16-20(3)48-35)22(5)30(23(6)34(44)50-26)51-27-18-36(8,46-13)32(43)24(7)49-27/h19-27,29-33,35,41-43,45H,15-18H2,1-14H3/t19-,20-,21+,22+,23-,24+,25+,26-,27+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1 CH$LINK: CAS 81103-11-9 CH$LINK: INCHIKEY AGOYDEPGAOXOCK-KCBOHYOISA-N +CH$LINK: ChemOnt CHEMONTID:0000011; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbohydrates and carbohydrate conjugates AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108146.txt b/BAFG/MSBNK-BAFG-CSL2311108146.txt index a50cb5171fe..e7997bdcaf2 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108146.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108146.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2) CH$IUPAC: InChI=1S/C38H69NO13/c1-15-26-38(10,45)31(42)21(4)28(40)19(2)17-37(9,47-14)33(52-35-29(41)25(39(11)12)16-20(3)48-35)22(5)30(23(6)34(44)50-26)51-27-18-36(8,46-13)32(43)24(7)49-27/h19-27,29-33,35,41-43,45H,15-18H2,1-14H3/t19-,20-,21+,22+,23-,24+,25+,26-,27+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1 CH$LINK: CAS 81103-11-9 CH$LINK: INCHIKEY AGOYDEPGAOXOCK-KCBOHYOISA-N +CH$LINK: ChemOnt CHEMONTID:0000011; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbohydrates and carbohydrate conjugates AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108147.txt b/BAFG/MSBNK-BAFG-CSL2311108147.txt index 934d1b95b5e..dc492ed251b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108147.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108147.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2) CH$IUPAC: InChI=1S/C38H69NO13/c1-15-26-38(10,45)31(42)21(4)28(40)19(2)17-37(9,47-14)33(52-35-29(41)25(39(11)12)16-20(3)48-35)22(5)30(23(6)34(44)50-26)51-27-18-36(8,46-13)32(43)24(7)49-27/h19-27,29-33,35,41-43,45H,15-18H2,1-14H3/t19-,20-,21+,22+,23-,24+,25+,26-,27+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1 CH$LINK: CAS 81103-11-9 CH$LINK: INCHIKEY AGOYDEPGAOXOCK-KCBOHYOISA-N +CH$LINK: ChemOnt CHEMONTID:0000011; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbohydrates and carbohydrate conjugates AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108148.txt b/BAFG/MSBNK-BAFG-CSL2311108148.txt index f1b27431032..0cac216fd77 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108148.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108148.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC1COC(Cn2cncn2)(O1)c3ccc(Cl)cc3Cl CH$IUPAC: InChI=1S/C15H17Cl2N3O2/c1-2-3-12-7-21-15(22-12,8-20-10-18-9-19-20)13-5-4-11(16)6-14(13)17/h4-6,9-10,12H,2-3,7-8H2,1H3 CH$LINK: CAS 60207-90-1 CH$LINK: INCHIKEY STJLVHWMYQXCPB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108149.txt b/BAFG/MSBNK-BAFG-CSL2311108149.txt index 97cb2886fef..e7479b63df4 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108149.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108149.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC1COC(Cn2cncn2)(O1)c3ccc(Cl)cc3Cl CH$IUPAC: InChI=1S/C15H17Cl2N3O2/c1-2-3-12-7-21-15(22-12,8-20-10-18-9-19-20)13-5-4-11(16)6-14(13)17/h4-6,9-10,12H,2-3,7-8H2,1H3 CH$LINK: CAS 60207-90-1 CH$LINK: INCHIKEY STJLVHWMYQXCPB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108150.txt b/BAFG/MSBNK-BAFG-CSL2311108150.txt index b7da25b8cec..99296dc8bce 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108150.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108150.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC1COC(Cn2cncn2)(O1)c3ccc(Cl)cc3Cl CH$IUPAC: InChI=1S/C15H17Cl2N3O2/c1-2-3-12-7-21-15(22-12,8-20-10-18-9-19-20)13-5-4-11(16)6-14(13)17/h4-6,9-10,12H,2-3,7-8H2,1H3 CH$LINK: CAS 60207-90-1 CH$LINK: INCHIKEY STJLVHWMYQXCPB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108151.txt b/BAFG/MSBNK-BAFG-CSL2311108151.txt index 0b5eab70b2f..0b6a6f1ae71 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108151.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108151.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC1COC(Cn2cncn2)(O1)c3ccc(Cl)cc3Cl CH$IUPAC: InChI=1S/C15H17Cl2N3O2/c1-2-3-12-7-21-15(22-12,8-20-10-18-9-19-20)13-5-4-11(16)6-14(13)17/h4-6,9-10,12H,2-3,7-8H2,1H3 CH$LINK: CAS 60207-90-1 CH$LINK: INCHIKEY STJLVHWMYQXCPB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108152.txt b/BAFG/MSBNK-BAFG-CSL2311108152.txt index 218dc0b8ccf..f0c24bc65de 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108152.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108152.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC1COC(Cn2cncn2)(O1)c3ccc(Cl)cc3Cl CH$IUPAC: InChI=1S/C15H17Cl2N3O2/c1-2-3-12-7-21-15(22-12,8-20-10-18-9-19-20)13-5-4-11(16)6-14(13)17/h4-6,9-10,12H,2-3,7-8H2,1H3 CH$LINK: CAS 60207-90-1 CH$LINK: INCHIKEY STJLVHWMYQXCPB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108153.txt b/BAFG/MSBNK-BAFG-CSL2311108153.txt index fc9f46bf4ba..34244552fcb 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108153.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108153.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC1COC(Cn2cncn2)(O1)c3ccc(Cl)cc3Cl CH$IUPAC: InChI=1S/C15H17Cl2N3O2/c1-2-3-12-7-21-15(22-12,8-20-10-18-9-19-20)13-5-4-11(16)6-14(13)17/h4-6,9-10,12H,2-3,7-8H2,1H3 CH$LINK: CAS 60207-90-1 CH$LINK: INCHIKEY STJLVHWMYQXCPB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108154.txt b/BAFG/MSBNK-BAFG-CSL2311108154.txt index ee4ab3a3400..3e5acaab806 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108154.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108154.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC1COC(Cn2cncn2)(O1)c3ccc(Cl)cc3Cl CH$IUPAC: InChI=1S/C15H17Cl2N3O2/c1-2-3-12-7-21-15(22-12,8-20-10-18-9-19-20)13-5-4-11(16)6-14(13)17/h4-6,9-10,12H,2-3,7-8H2,1H3 CH$LINK: CAS 60207-90-1 CH$LINK: INCHIKEY STJLVHWMYQXCPB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108155.txt b/BAFG/MSBNK-BAFG-CSL2311108155.txt index 7312aba5f8e..36ae7323631 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108155.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108155.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC1COC(Cn2cncn2)(O1)c3ccc(Cl)cc3Cl CH$IUPAC: InChI=1S/C15H17Cl2N3O2/c1-2-3-12-7-21-15(22-12,8-20-10-18-9-19-20)13-5-4-11(16)6-14(13)17/h4-6,9-10,12H,2-3,7-8H2,1H3 CH$LINK: CAS 60207-90-1 CH$LINK: INCHIKEY STJLVHWMYQXCPB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108156.txt b/BAFG/MSBNK-BAFG-CSL2311108156.txt index eb784df3023..3907b30236f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108156.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108156.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC1COC(Cn2cncn2)(O1)c3ccc(Cl)cc3Cl CH$IUPAC: InChI=1S/C15H17Cl2N3O2/c1-2-3-12-7-21-15(22-12,8-20-10-18-9-19-20)13-5-4-11(16)6-14(13)17/h4-6,9-10,12H,2-3,7-8H2,1H3 CH$LINK: CAS 60207-90-1 CH$LINK: INCHIKEY STJLVHWMYQXCPB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108157.txt b/BAFG/MSBNK-BAFG-CSL2311108157.txt index 397e0180c24..b6945400b60 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108157.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108157.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC1COC(Cn2cncn2)(O1)c3ccc(Cl)cc3Cl CH$IUPAC: InChI=1S/C15H17Cl2N3O2/c1-2-3-12-7-21-15(22-12,8-20-10-18-9-19-20)13-5-4-11(16)6-14(13)17/h4-6,9-10,12H,2-3,7-8H2,1H3 CH$LINK: CAS 60207-90-1 CH$LINK: INCHIKEY STJLVHWMYQXCPB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108158.txt b/BAFG/MSBNK-BAFG-CSL2311108158.txt index 33600dfb506..9d79150dbaa 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108158.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108158.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC1COC(Cn2cncn2)(O1)c3ccc(Cl)cc3Cl CH$IUPAC: InChI=1S/C15H17Cl2N3O2/c1-2-3-12-7-21-15(22-12,8-20-10-18-9-19-20)13-5-4-11(16)6-14(13)17/h4-6,9-10,12H,2-3,7-8H2,1H3 CH$LINK: CAS 60207-90-1 CH$LINK: INCHIKEY STJLVHWMYQXCPB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108159.txt b/BAFG/MSBNK-BAFG-CSL2311108159.txt index bb1cc49c25d..08558236c74 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108159.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108159.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC1COC(Cn2cncn2)(O1)c3ccc(Cl)cc3Cl CH$IUPAC: InChI=1S/C15H17Cl2N3O2/c1-2-3-12-7-21-15(22-12,8-20-10-18-9-19-20)13-5-4-11(16)6-14(13)17/h4-6,9-10,12H,2-3,7-8H2,1H3 CH$LINK: CAS 60207-90-1 CH$LINK: INCHIKEY STJLVHWMYQXCPB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108160.txt b/BAFG/MSBNK-BAFG-CSL2311108160.txt index 17cef20ab7e..5d349ab9e23 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108160.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108160.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC1COC(Cn2cncn2)(O1)c3ccc(Cl)cc3Cl CH$IUPAC: InChI=1S/C15H17Cl2N3O2/c1-2-3-12-7-21-15(22-12,8-20-10-18-9-19-20)13-5-4-11(16)6-14(13)17/h4-6,9-10,12H,2-3,7-8H2,1H3 CH$LINK: CAS 60207-90-1 CH$LINK: INCHIKEY STJLVHWMYQXCPB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108161.txt b/BAFG/MSBNK-BAFG-CSL2311108161.txt index de78cd384be..a784673c749 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108161.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108161.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC1COC(Cn2cncn2)(O1)c3ccc(Cl)cc3Cl CH$IUPAC: InChI=1S/C15H17Cl2N3O2/c1-2-3-12-7-21-15(22-12,8-20-10-18-9-19-20)13-5-4-11(16)6-14(13)17/h4-6,9-10,12H,2-3,7-8H2,1H3 CH$LINK: CAS 60207-90-1 CH$LINK: INCHIKEY STJLVHWMYQXCPB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108162.txt b/BAFG/MSBNK-BAFG-CSL2311108162.txt index 13760b56ef2..84fad79ca01 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108162.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108162.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC1COC(Cn2cncn2)(O1)c3ccc(Cl)cc3Cl CH$IUPAC: InChI=1S/C15H17Cl2N3O2/c1-2-3-12-7-21-15(22-12,8-20-10-18-9-19-20)13-5-4-11(16)6-14(13)17/h4-6,9-10,12H,2-3,7-8H2,1H3 CH$LINK: CAS 60207-90-1 CH$LINK: INCHIKEY STJLVHWMYQXCPB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108163.txt b/BAFG/MSBNK-BAFG-CSL2311108163.txt index 448b248e863..b547b7bbe0b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108163.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108163.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC1COC(Cn2cncn2)(O1)c3ccc(Cl)cc3Cl CH$IUPAC: InChI=1S/C15H17Cl2N3O2/c1-2-3-12-7-21-15(22-12,8-20-10-18-9-19-20)13-5-4-11(16)6-14(13)17/h4-6,9-10,12H,2-3,7-8H2,1H3 CH$LINK: CAS 60207-90-1 CH$LINK: INCHIKEY STJLVHWMYQXCPB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108164.txt b/BAFG/MSBNK-BAFG-CSL2311108164.txt index b2eb3ca8d6f..17d9cf5ee15 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108164.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108164.txt @@ -15,6 +15,7 @@ CH$SMILES: NC(=O)N1c2ccccc2C=Cc3ccc(O)cc13 CH$IUPAC: InChI=1S/C15H12N2O2/c16-15(19)17-13-4-2-1-3-10(13)5-6-11-7-8-12(18)9-14(11)17/h1-9,18H,(H2,16,19) CH$LINK: CAS 68011-67-6 CH$LINK: INCHIKEY QQCFBZCATDIWTH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000320; Organic compounds; Organoheterocyclic compounds; Benzazepines; Dibenzazepines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108165.txt b/BAFG/MSBNK-BAFG-CSL2311108165.txt index 14f96e4b000..0fdbcd489d7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108165.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108165.txt @@ -15,6 +15,7 @@ CH$SMILES: NC(=O)N1c2ccccc2C=Cc3ccc(O)cc13 CH$IUPAC: InChI=1S/C15H12N2O2/c16-15(19)17-13-4-2-1-3-10(13)5-6-11-7-8-12(18)9-14(11)17/h1-9,18H,(H2,16,19) CH$LINK: CAS 68011-67-6 CH$LINK: INCHIKEY QQCFBZCATDIWTH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000320; Organic compounds; Organoheterocyclic compounds; Benzazepines; Dibenzazepines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108166.txt b/BAFG/MSBNK-BAFG-CSL2311108166.txt index 04fe780011c..d79f4ea0428 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108166.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108166.txt @@ -15,6 +15,7 @@ CH$SMILES: NC(=O)N1c2ccccc2C=Cc3ccc(O)cc13 CH$IUPAC: InChI=1S/C15H12N2O2/c16-15(19)17-13-4-2-1-3-10(13)5-6-11-7-8-12(18)9-14(11)17/h1-9,18H,(H2,16,19) CH$LINK: CAS 68011-67-6 CH$LINK: INCHIKEY QQCFBZCATDIWTH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000320; Organic compounds; Organoheterocyclic compounds; Benzazepines; Dibenzazepines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108167.txt b/BAFG/MSBNK-BAFG-CSL2311108167.txt index b487eec4cea..a2bec33099e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108167.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108167.txt @@ -15,6 +15,7 @@ CH$SMILES: NC(=O)N1c2ccccc2C=Cc3ccc(O)cc13 CH$IUPAC: InChI=1S/C15H12N2O2/c16-15(19)17-13-4-2-1-3-10(13)5-6-11-7-8-12(18)9-14(11)17/h1-9,18H,(H2,16,19) CH$LINK: CAS 68011-67-6 CH$LINK: INCHIKEY QQCFBZCATDIWTH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000320; Organic compounds; Organoheterocyclic compounds; Benzazepines; Dibenzazepines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108168.txt b/BAFG/MSBNK-BAFG-CSL2311108168.txt index 82fe148c13b..67b02aac63d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108168.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108168.txt @@ -15,6 +15,7 @@ CH$SMILES: NC(=O)N1c2ccccc2C=Cc3ccc(O)cc13 CH$IUPAC: InChI=1S/C15H12N2O2/c16-15(19)17-13-4-2-1-3-10(13)5-6-11-7-8-12(18)9-14(11)17/h1-9,18H,(H2,16,19) CH$LINK: CAS 68011-67-6 CH$LINK: INCHIKEY QQCFBZCATDIWTH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000320; Organic compounds; Organoheterocyclic compounds; Benzazepines; Dibenzazepines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108169.txt b/BAFG/MSBNK-BAFG-CSL2311108169.txt index a583012fcfd..75a33985897 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108169.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108169.txt @@ -15,6 +15,7 @@ CH$SMILES: NC(=O)N1c2ccccc2C=Cc3ccc(O)cc13 CH$IUPAC: InChI=1S/C15H12N2O2/c16-15(19)17-13-4-2-1-3-10(13)5-6-11-7-8-12(18)9-14(11)17/h1-9,18H,(H2,16,19) CH$LINK: CAS 68011-67-6 CH$LINK: INCHIKEY QQCFBZCATDIWTH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000320; Organic compounds; Organoheterocyclic compounds; Benzazepines; Dibenzazepines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108170.txt b/BAFG/MSBNK-BAFG-CSL2311108170.txt index cc5cf6a78f7..3b9427b005e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108170.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108170.txt @@ -15,6 +15,7 @@ CH$SMILES: NC(=O)N1c2ccccc2C=Cc3ccc(O)cc13 CH$IUPAC: InChI=1S/C15H12N2O2/c16-15(19)17-13-4-2-1-3-10(13)5-6-11-7-8-12(18)9-14(11)17/h1-9,18H,(H2,16,19) CH$LINK: CAS 68011-67-6 CH$LINK: INCHIKEY QQCFBZCATDIWTH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000320; Organic compounds; Organoheterocyclic compounds; Benzazepines; Dibenzazepines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108171.txt b/BAFG/MSBNK-BAFG-CSL2311108171.txt index 7e8f84cfa52..f1fa8a97b7f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108171.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108171.txt @@ -15,6 +15,7 @@ CH$SMILES: NC(=O)N1c2ccccc2C=Cc3ccc(O)cc13 CH$IUPAC: InChI=1S/C15H12N2O2/c16-15(19)17-13-4-2-1-3-10(13)5-6-11-7-8-12(18)9-14(11)17/h1-9,18H,(H2,16,19) CH$LINK: CAS 68011-67-6 CH$LINK: INCHIKEY QQCFBZCATDIWTH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000320; Organic compounds; Organoheterocyclic compounds; Benzazepines; Dibenzazepines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108172.txt b/BAFG/MSBNK-BAFG-CSL2311108172.txt index 61a39427f36..af7e1705e25 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108172.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108172.txt @@ -15,6 +15,7 @@ CH$SMILES: NC(=O)N1c2ccccc2C=Cc3ccc(O)cc13 CH$IUPAC: InChI=1S/C15H12N2O2/c16-15(19)17-13-4-2-1-3-10(13)5-6-11-7-8-12(18)9-14(11)17/h1-9,18H,(H2,16,19) CH$LINK: CAS 68011-67-6 CH$LINK: INCHIKEY QQCFBZCATDIWTH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000320; Organic compounds; Organoheterocyclic compounds; Benzazepines; Dibenzazepines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108173.txt b/BAFG/MSBNK-BAFG-CSL2311108173.txt index 134bc822b2b..492a32d0e70 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108173.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108173.txt @@ -15,6 +15,7 @@ CH$SMILES: NC(=O)N1c2ccccc2C=Cc3ccc(O)cc13 CH$IUPAC: InChI=1S/C15H12N2O2/c16-15(19)17-13-4-2-1-3-10(13)5-6-11-7-8-12(18)9-14(11)17/h1-9,18H,(H2,16,19) CH$LINK: CAS 68011-67-6 CH$LINK: INCHIKEY QQCFBZCATDIWTH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000320; Organic compounds; Organoheterocyclic compounds; Benzazepines; Dibenzazepines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108174.txt b/BAFG/MSBNK-BAFG-CSL2311108174.txt index d3861048121..998128b04f9 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108174.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108174.txt @@ -15,6 +15,7 @@ CH$SMILES: NC(=O)N1c2ccccc2C=Cc3ccc(O)cc13 CH$IUPAC: InChI=1S/C15H12N2O2/c16-15(19)17-13-4-2-1-3-10(13)5-6-11-7-8-12(18)9-14(11)17/h1-9,18H,(H2,16,19) CH$LINK: CAS 68011-67-6 CH$LINK: INCHIKEY QQCFBZCATDIWTH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000320; Organic compounds; Organoheterocyclic compounds; Benzazepines; Dibenzazepines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108175.txt b/BAFG/MSBNK-BAFG-CSL2311108175.txt index 03c69328eed..bbc2edde62f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108175.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108175.txt @@ -15,6 +15,7 @@ CH$SMILES: NC(=O)N1c2ccccc2C=Cc3ccc(O)cc13 CH$IUPAC: InChI=1S/C15H12N2O2/c16-15(19)17-13-4-2-1-3-10(13)5-6-11-7-8-12(18)9-14(11)17/h1-9,18H,(H2,16,19) CH$LINK: CAS 68011-67-6 CH$LINK: INCHIKEY QQCFBZCATDIWTH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000320; Organic compounds; Organoheterocyclic compounds; Benzazepines; Dibenzazepines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108176.txt b/BAFG/MSBNK-BAFG-CSL2311108176.txt index 588c0908525..8735d71bf57 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108176.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108176.txt @@ -15,6 +15,7 @@ CH$SMILES: NC(=O)N1c2ccccc2C=Cc3ccc(O)cc13 CH$IUPAC: InChI=1S/C15H12N2O2/c16-15(19)17-13-4-2-1-3-10(13)5-6-11-7-8-12(18)9-14(11)17/h1-9,18H,(H2,16,19) CH$LINK: CAS 68011-67-6 CH$LINK: INCHIKEY QQCFBZCATDIWTH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000320; Organic compounds; Organoheterocyclic compounds; Benzazepines; Dibenzazepines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108177.txt b/BAFG/MSBNK-BAFG-CSL2311108177.txt index eb4a47e04f4..fe1e9d26692 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108177.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108177.txt @@ -15,6 +15,7 @@ CH$SMILES: NC(=O)N1c2ccccc2C=Cc3ccc(O)cc13 CH$IUPAC: InChI=1S/C15H12N2O2/c16-15(19)17-13-4-2-1-3-10(13)5-6-11-7-8-12(18)9-14(11)17/h1-9,18H,(H2,16,19) CH$LINK: CAS 68011-67-6 CH$LINK: INCHIKEY QQCFBZCATDIWTH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000320; Organic compounds; Organoheterocyclic compounds; Benzazepines; Dibenzazepines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108178.txt b/BAFG/MSBNK-BAFG-CSL2311108178.txt index bc1d17c6162..4007d78da54 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108178.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108178.txt @@ -15,6 +15,7 @@ CH$SMILES: NC(=O)N1c2ccccc2C=Cc3ccc(O)cc13 CH$IUPAC: InChI=1S/C15H12N2O2/c16-15(19)17-13-4-2-1-3-10(13)5-6-11-7-8-12(18)9-14(11)17/h1-9,18H,(H2,16,19) CH$LINK: CAS 68011-67-6 CH$LINK: INCHIKEY QQCFBZCATDIWTH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000320; Organic compounds; Organoheterocyclic compounds; Benzazepines; Dibenzazepines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108179.txt b/BAFG/MSBNK-BAFG-CSL2311108179.txt index 1823afcf997..bcab7bb8933 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108179.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108179.txt @@ -15,6 +15,7 @@ CH$SMILES: NC(=O)N1c2ccccc2C=Cc3ccc(O)cc13 CH$IUPAC: InChI=1S/C15H12N2O2/c16-15(19)17-13-4-2-1-3-10(13)5-6-11-7-8-12(18)9-14(11)17/h1-9,18H,(H2,16,19) CH$LINK: CAS 68011-67-6 CH$LINK: INCHIKEY QQCFBZCATDIWTH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000320; Organic compounds; Organoheterocyclic compounds; Benzazepines; Dibenzazepines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108180.txt b/BAFG/MSBNK-BAFG-CSL2311108180.txt index 2e92943f6b3..55cc5f40c4d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108180.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108180.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCOC(=O)NC1=NC(=O)N(C=C1F)[C@@H]2O[C@H](C)[C@@H](O)[C@H]2O CH$IUPAC: InChI=1S/C15H22FN3O6/c1-3-4-5-6-24-15(23)18-12-9(16)7-19(14(22)17-12)13-11(21)10(20)8(2)25-13/h7-8,10-11,13,20-21H,3-6H2,1-2H3,(H,17,18,22,23)/t8-,10-,11-,13-/m1/s1 CH$LINK: CAS 154361-50-9 CH$LINK: INCHIKEY GAGWJHPBXLXJQN-UORFTKCHSA-N +CH$LINK: ChemOnt CHEMONTID:0004502; Organic compounds; Nucleosides, nucleotides, and analogues; 5'-deoxyribonucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108181.txt b/BAFG/MSBNK-BAFG-CSL2311108181.txt index 6d9fdd5a837..13f0a1fdb0c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108181.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108181.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCOC(=O)NC1=NC(=O)N(C=C1F)[C@@H]2O[C@H](C)[C@@H](O)[C@H]2O CH$IUPAC: InChI=1S/C15H22FN3O6/c1-3-4-5-6-24-15(23)18-12-9(16)7-19(14(22)17-12)13-11(21)10(20)8(2)25-13/h7-8,10-11,13,20-21H,3-6H2,1-2H3,(H,17,18,22,23)/t8-,10-,11-,13-/m1/s1 CH$LINK: CAS 154361-50-9 CH$LINK: INCHIKEY GAGWJHPBXLXJQN-UORFTKCHSA-N +CH$LINK: ChemOnt CHEMONTID:0004502; Organic compounds; Nucleosides, nucleotides, and analogues; 5'-deoxyribonucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108182.txt b/BAFG/MSBNK-BAFG-CSL2311108182.txt index 29743a14007..d0b51d06b72 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108182.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108182.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCOC(=O)NC1=NC(=O)N(C=C1F)[C@@H]2O[C@H](C)[C@@H](O)[C@H]2O CH$IUPAC: InChI=1S/C15H22FN3O6/c1-3-4-5-6-24-15(23)18-12-9(16)7-19(14(22)17-12)13-11(21)10(20)8(2)25-13/h7-8,10-11,13,20-21H,3-6H2,1-2H3,(H,17,18,22,23)/t8-,10-,11-,13-/m1/s1 CH$LINK: CAS 154361-50-9 CH$LINK: INCHIKEY GAGWJHPBXLXJQN-UORFTKCHSA-N +CH$LINK: ChemOnt CHEMONTID:0004502; Organic compounds; Nucleosides, nucleotides, and analogues; 5'-deoxyribonucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108183.txt b/BAFG/MSBNK-BAFG-CSL2311108183.txt index c47ab89e9e8..f3e64d16e5e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108183.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108183.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCOC(=O)NC1=NC(=O)N(C=C1F)[C@@H]2O[C@H](C)[C@@H](O)[C@H]2O CH$IUPAC: InChI=1S/C15H22FN3O6/c1-3-4-5-6-24-15(23)18-12-9(16)7-19(14(22)17-12)13-11(21)10(20)8(2)25-13/h7-8,10-11,13,20-21H,3-6H2,1-2H3,(H,17,18,22,23)/t8-,10-,11-,13-/m1/s1 CH$LINK: CAS 154361-50-9 CH$LINK: INCHIKEY GAGWJHPBXLXJQN-UORFTKCHSA-N +CH$LINK: ChemOnt CHEMONTID:0004502; Organic compounds; Nucleosides, nucleotides, and analogues; 5'-deoxyribonucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108184.txt b/BAFG/MSBNK-BAFG-CSL2311108184.txt index e6932266ff6..277468e2339 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108184.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108184.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCOC(=O)NC1=NC(=O)N(C=C1F)[C@@H]2O[C@H](C)[C@@H](O)[C@H]2O CH$IUPAC: InChI=1S/C15H22FN3O6/c1-3-4-5-6-24-15(23)18-12-9(16)7-19(14(22)17-12)13-11(21)10(20)8(2)25-13/h7-8,10-11,13,20-21H,3-6H2,1-2H3,(H,17,18,22,23)/t8-,10-,11-,13-/m1/s1 CH$LINK: CAS 154361-50-9 CH$LINK: INCHIKEY GAGWJHPBXLXJQN-UORFTKCHSA-N +CH$LINK: ChemOnt CHEMONTID:0004502; Organic compounds; Nucleosides, nucleotides, and analogues; 5'-deoxyribonucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108185.txt b/BAFG/MSBNK-BAFG-CSL2311108185.txt index 36539382930..cd78bc2c609 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108185.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108185.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCOC(=O)NC1=NC(=O)N(C=C1F)[C@@H]2O[C@H](C)[C@@H](O)[C@H]2O CH$IUPAC: InChI=1S/C15H22FN3O6/c1-3-4-5-6-24-15(23)18-12-9(16)7-19(14(22)17-12)13-11(21)10(20)8(2)25-13/h7-8,10-11,13,20-21H,3-6H2,1-2H3,(H,17,18,22,23)/t8-,10-,11-,13-/m1/s1 CH$LINK: CAS 154361-50-9 CH$LINK: INCHIKEY GAGWJHPBXLXJQN-UORFTKCHSA-N +CH$LINK: ChemOnt CHEMONTID:0004502; Organic compounds; Nucleosides, nucleotides, and analogues; 5'-deoxyribonucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108186.txt b/BAFG/MSBNK-BAFG-CSL2311108186.txt index 0065aba5a9a..548cce9f126 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108186.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108186.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCOC(=O)NC1=NC(=O)N(C=C1F)[C@@H]2O[C@H](C)[C@@H](O)[C@H]2O CH$IUPAC: InChI=1S/C15H22FN3O6/c1-3-4-5-6-24-15(23)18-12-9(16)7-19(14(22)17-12)13-11(21)10(20)8(2)25-13/h7-8,10-11,13,20-21H,3-6H2,1-2H3,(H,17,18,22,23)/t8-,10-,11-,13-/m1/s1 CH$LINK: CAS 154361-50-9 CH$LINK: INCHIKEY GAGWJHPBXLXJQN-UORFTKCHSA-N +CH$LINK: ChemOnt CHEMONTID:0004502; Organic compounds; Nucleosides, nucleotides, and analogues; 5'-deoxyribonucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108187.txt b/BAFG/MSBNK-BAFG-CSL2311108187.txt index a7560e2ef6a..47e0b220c96 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108187.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108187.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCOC(=O)NC1=NC(=O)N(C=C1F)[C@@H]2O[C@H](C)[C@@H](O)[C@H]2O CH$IUPAC: InChI=1S/C15H22FN3O6/c1-3-4-5-6-24-15(23)18-12-9(16)7-19(14(22)17-12)13-11(21)10(20)8(2)25-13/h7-8,10-11,13,20-21H,3-6H2,1-2H3,(H,17,18,22,23)/t8-,10-,11-,13-/m1/s1 CH$LINK: CAS 154361-50-9 CH$LINK: INCHIKEY GAGWJHPBXLXJQN-UORFTKCHSA-N +CH$LINK: ChemOnt CHEMONTID:0004502; Organic compounds; Nucleosides, nucleotides, and analogues; 5'-deoxyribonucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108188.txt b/BAFG/MSBNK-BAFG-CSL2311108188.txt index 92b75a8aa85..de14cbf1527 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108188.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108188.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCOC(=O)NC1=NC(=O)N(C=C1F)[C@@H]2O[C@H](C)[C@@H](O)[C@H]2O CH$IUPAC: InChI=1S/C15H22FN3O6/c1-3-4-5-6-24-15(23)18-12-9(16)7-19(14(22)17-12)13-11(21)10(20)8(2)25-13/h7-8,10-11,13,20-21H,3-6H2,1-2H3,(H,17,18,22,23)/t8-,10-,11-,13-/m1/s1 CH$LINK: CAS 154361-50-9 CH$LINK: INCHIKEY GAGWJHPBXLXJQN-UORFTKCHSA-N +CH$LINK: ChemOnt CHEMONTID:0004502; Organic compounds; Nucleosides, nucleotides, and analogues; 5'-deoxyribonucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108189.txt b/BAFG/MSBNK-BAFG-CSL2311108189.txt index 7b83c2a99c5..753a78764f2 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108189.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108189.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCOC(=O)NC1=NC(=O)N(C=C1F)[C@@H]2O[C@H](C)[C@@H](O)[C@H]2O CH$IUPAC: InChI=1S/C15H22FN3O6/c1-3-4-5-6-24-15(23)18-12-9(16)7-19(14(22)17-12)13-11(21)10(20)8(2)25-13/h7-8,10-11,13,20-21H,3-6H2,1-2H3,(H,17,18,22,23)/t8-,10-,11-,13-/m1/s1 CH$LINK: CAS 154361-50-9 CH$LINK: INCHIKEY GAGWJHPBXLXJQN-UORFTKCHSA-N +CH$LINK: ChemOnt CHEMONTID:0004502; Organic compounds; Nucleosides, nucleotides, and analogues; 5'-deoxyribonucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108190.txt b/BAFG/MSBNK-BAFG-CSL2311108190.txt index 3ffda370f5f..f3ad01c74c6 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108190.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108190.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCOC(=O)NC1=NC(=O)N(C=C1F)[C@@H]2O[C@H](C)[C@@H](O)[C@H]2O CH$IUPAC: InChI=1S/C15H22FN3O6/c1-3-4-5-6-24-15(23)18-12-9(16)7-19(14(22)17-12)13-11(21)10(20)8(2)25-13/h7-8,10-11,13,20-21H,3-6H2,1-2H3,(H,17,18,22,23)/t8-,10-,11-,13-/m1/s1 CH$LINK: CAS 154361-50-9 CH$LINK: INCHIKEY GAGWJHPBXLXJQN-UORFTKCHSA-N +CH$LINK: ChemOnt CHEMONTID:0004502; Organic compounds; Nucleosides, nucleotides, and analogues; 5'-deoxyribonucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108191.txt b/BAFG/MSBNK-BAFG-CSL2311108191.txt index cfff37991f2..9b57fd1cc05 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108191.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108191.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCOC(=O)NC1=NC(=O)N(C=C1F)[C@@H]2O[C@H](C)[C@@H](O)[C@H]2O CH$IUPAC: InChI=1S/C15H22FN3O6/c1-3-4-5-6-24-15(23)18-12-9(16)7-19(14(22)17-12)13-11(21)10(20)8(2)25-13/h7-8,10-11,13,20-21H,3-6H2,1-2H3,(H,17,18,22,23)/t8-,10-,11-,13-/m1/s1 CH$LINK: CAS 154361-50-9 CH$LINK: INCHIKEY GAGWJHPBXLXJQN-UORFTKCHSA-N +CH$LINK: ChemOnt CHEMONTID:0004502; Organic compounds; Nucleosides, nucleotides, and analogues; 5'-deoxyribonucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108192.txt b/BAFG/MSBNK-BAFG-CSL2311108192.txt index dbbbe0296c8..44f5b5f9bf7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108192.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108192.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCOC(=O)NC1=NC(=O)N(C=C1F)[C@@H]2O[C@H](C)[C@@H](O)[C@H]2O CH$IUPAC: InChI=1S/C15H22FN3O6/c1-3-4-5-6-24-15(23)18-12-9(16)7-19(14(22)17-12)13-11(21)10(20)8(2)25-13/h7-8,10-11,13,20-21H,3-6H2,1-2H3,(H,17,18,22,23)/t8-,10-,11-,13-/m1/s1 CH$LINK: CAS 154361-50-9 CH$LINK: INCHIKEY GAGWJHPBXLXJQN-UORFTKCHSA-N +CH$LINK: ChemOnt CHEMONTID:0004502; Organic compounds; Nucleosides, nucleotides, and analogues; 5'-deoxyribonucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108193.txt b/BAFG/MSBNK-BAFG-CSL2311108193.txt index 8333fd780a7..014ab8dbaf9 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108193.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108193.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCOC(=O)NC1=NC(=O)N(C=C1F)[C@@H]2O[C@H](C)[C@@H](O)[C@H]2O CH$IUPAC: InChI=1S/C15H22FN3O6/c1-3-4-5-6-24-15(23)18-12-9(16)7-19(14(22)17-12)13-11(21)10(20)8(2)25-13/h7-8,10-11,13,20-21H,3-6H2,1-2H3,(H,17,18,22,23)/t8-,10-,11-,13-/m1/s1 CH$LINK: CAS 154361-50-9 CH$LINK: INCHIKEY GAGWJHPBXLXJQN-UORFTKCHSA-N +CH$LINK: ChemOnt CHEMONTID:0004502; Organic compounds; Nucleosides, nucleotides, and analogues; 5'-deoxyribonucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108194.txt b/BAFG/MSBNK-BAFG-CSL2311108194.txt index ed90c7ad6df..72c15a61d68 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108194.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108194.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCOC(=O)NC1=NC(=O)N(C=C1F)[C@@H]2O[C@H](C)[C@@H](O)[C@H]2O CH$IUPAC: InChI=1S/C15H22FN3O6/c1-3-4-5-6-24-15(23)18-12-9(16)7-19(14(22)17-12)13-11(21)10(20)8(2)25-13/h7-8,10-11,13,20-21H,3-6H2,1-2H3,(H,17,18,22,23)/t8-,10-,11-,13-/m1/s1 CH$LINK: CAS 154361-50-9 CH$LINK: INCHIKEY GAGWJHPBXLXJQN-UORFTKCHSA-N +CH$LINK: ChemOnt CHEMONTID:0004502; Organic compounds; Nucleosides, nucleotides, and analogues; 5'-deoxyribonucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108195.txt b/BAFG/MSBNK-BAFG-CSL2311108195.txt index f6b9ef25f45..72ec6c2522f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108195.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108195.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCOC(=O)NC1=NC(=O)N(C=C1F)[C@@H]2O[C@H](C)[C@@H](O)[C@H]2O CH$IUPAC: InChI=1S/C15H22FN3O6/c1-3-4-5-6-24-15(23)18-12-9(16)7-19(14(22)17-12)13-11(21)10(20)8(2)25-13/h7-8,10-11,13,20-21H,3-6H2,1-2H3,(H,17,18,22,23)/t8-,10-,11-,13-/m1/s1 CH$LINK: CAS 154361-50-9 CH$LINK: INCHIKEY GAGWJHPBXLXJQN-UORFTKCHSA-N +CH$LINK: ChemOnt CHEMONTID:0004502; Organic compounds; Nucleosides, nucleotides, and analogues; 5'-deoxyribonucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108196.txt b/BAFG/MSBNK-BAFG-CSL2311108196.txt index 73b92c1978e..238d688ff8b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108196.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108196.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCN CH$IUPAC: InChI=1S/C8H19N/c1-2-3-4-5-6-7-8-9/h2-9H2,1H3 CH$LINK: CAS 111-86-4 CH$LINK: INCHIKEY IOQPZZOEVPZRBK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108197.txt b/BAFG/MSBNK-BAFG-CSL2311108197.txt index 625a11dbbe1..f3875c7376e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108197.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108197.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCN CH$IUPAC: InChI=1S/C8H19N/c1-2-3-4-5-6-7-8-9/h2-9H2,1H3 CH$LINK: CAS 111-86-4 CH$LINK: INCHIKEY IOQPZZOEVPZRBK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108198.txt b/BAFG/MSBNK-BAFG-CSL2311108198.txt index f0a61bdb91f..599ac038cfc 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108198.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108198.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCN CH$IUPAC: InChI=1S/C8H19N/c1-2-3-4-5-6-7-8-9/h2-9H2,1H3 CH$LINK: CAS 111-86-4 CH$LINK: INCHIKEY IOQPZZOEVPZRBK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108199.txt b/BAFG/MSBNK-BAFG-CSL2311108199.txt index 0c4c87029c5..2d3e0a8960d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108199.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108199.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCN CH$IUPAC: InChI=1S/C8H19N/c1-2-3-4-5-6-7-8-9/h2-9H2,1H3 CH$LINK: CAS 111-86-4 CH$LINK: INCHIKEY IOQPZZOEVPZRBK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108200.txt b/BAFG/MSBNK-BAFG-CSL2311108200.txt index 6fe0474ce2c..5958a743d3b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108200.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108200.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCN CH$IUPAC: InChI=1S/C8H19N/c1-2-3-4-5-6-7-8-9/h2-9H2,1H3 CH$LINK: CAS 111-86-4 CH$LINK: INCHIKEY IOQPZZOEVPZRBK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108201.txt b/BAFG/MSBNK-BAFG-CSL2311108201.txt index cd6b3a7d039..5c5ef37ad8d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108201.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108201.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCN CH$IUPAC: InChI=1S/C8H19N/c1-2-3-4-5-6-7-8-9/h2-9H2,1H3 CH$LINK: CAS 111-86-4 CH$LINK: INCHIKEY IOQPZZOEVPZRBK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108202.txt b/BAFG/MSBNK-BAFG-CSL2311108202.txt index 3a768790e01..1b9e8f82afd 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108202.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108202.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1CCCN=C1/C=C/c2sccc2C CH$IUPAC: InChI=1S/C12H16N2S/c1-10-6-9-15-11(10)4-5-12-13-7-3-8-14(12)2/h4-6,9H,3,7-8H2,1-2H3/b5-4+ CH$LINK: CAS 20574-50-9 CH$LINK: INCHIKEY NVEPPWDVLBMNMB-SNAWJCMRSA-N +CH$LINK: ChemOnt CHEMONTID:0000075; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrimidines and pyrimidine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108203.txt b/BAFG/MSBNK-BAFG-CSL2311108203.txt index eb7b35fe68c..2a95de5c554 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108203.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108203.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1CCCN=C1/C=C/c2sccc2C CH$IUPAC: InChI=1S/C12H16N2S/c1-10-6-9-15-11(10)4-5-12-13-7-3-8-14(12)2/h4-6,9H,3,7-8H2,1-2H3/b5-4+ CH$LINK: CAS 20574-50-9 CH$LINK: INCHIKEY NVEPPWDVLBMNMB-SNAWJCMRSA-N +CH$LINK: ChemOnt CHEMONTID:0000075; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrimidines and pyrimidine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108204.txt b/BAFG/MSBNK-BAFG-CSL2311108204.txt index 2616996be8d..aeccf0da08a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108204.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108204.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1CCCN=C1/C=C/c2sccc2C CH$IUPAC: InChI=1S/C12H16N2S/c1-10-6-9-15-11(10)4-5-12-13-7-3-8-14(12)2/h4-6,9H,3,7-8H2,1-2H3/b5-4+ CH$LINK: CAS 20574-50-9 CH$LINK: INCHIKEY NVEPPWDVLBMNMB-SNAWJCMRSA-N +CH$LINK: ChemOnt CHEMONTID:0000075; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrimidines and pyrimidine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108205.txt b/BAFG/MSBNK-BAFG-CSL2311108205.txt index 8eb158af44f..1a14ae45af0 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108205.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108205.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1CCCN=C1/C=C/c2sccc2C CH$IUPAC: InChI=1S/C12H16N2S/c1-10-6-9-15-11(10)4-5-12-13-7-3-8-14(12)2/h4-6,9H,3,7-8H2,1-2H3/b5-4+ CH$LINK: CAS 20574-50-9 CH$LINK: INCHIKEY NVEPPWDVLBMNMB-SNAWJCMRSA-N +CH$LINK: ChemOnt CHEMONTID:0000075; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrimidines and pyrimidine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108206.txt b/BAFG/MSBNK-BAFG-CSL2311108206.txt index 16274777f14..023c54e52e2 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108206.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108206.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1CCCN=C1/C=C/c2sccc2C CH$IUPAC: InChI=1S/C12H16N2S/c1-10-6-9-15-11(10)4-5-12-13-7-3-8-14(12)2/h4-6,9H,3,7-8H2,1-2H3/b5-4+ CH$LINK: CAS 20574-50-9 CH$LINK: INCHIKEY NVEPPWDVLBMNMB-SNAWJCMRSA-N +CH$LINK: ChemOnt CHEMONTID:0000075; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrimidines and pyrimidine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108207.txt b/BAFG/MSBNK-BAFG-CSL2311108207.txt index 13887014105..204d55421cd 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108207.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108207.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1CCCN=C1/C=C/c2sccc2C CH$IUPAC: InChI=1S/C12H16N2S/c1-10-6-9-15-11(10)4-5-12-13-7-3-8-14(12)2/h4-6,9H,3,7-8H2,1-2H3/b5-4+ CH$LINK: CAS 20574-50-9 CH$LINK: INCHIKEY NVEPPWDVLBMNMB-SNAWJCMRSA-N +CH$LINK: ChemOnt CHEMONTID:0000075; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrimidines and pyrimidine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108208.txt b/BAFG/MSBNK-BAFG-CSL2311108208.txt index 1961104c7aa..6d7f3894bd6 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108208.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108208.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1CCCN=C1/C=C/c2sccc2C CH$IUPAC: InChI=1S/C12H16N2S/c1-10-6-9-15-11(10)4-5-12-13-7-3-8-14(12)2/h4-6,9H,3,7-8H2,1-2H3/b5-4+ CH$LINK: CAS 20574-50-9 CH$LINK: INCHIKEY NVEPPWDVLBMNMB-SNAWJCMRSA-N +CH$LINK: ChemOnt CHEMONTID:0000075; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrimidines and pyrimidine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108209.txt b/BAFG/MSBNK-BAFG-CSL2311108209.txt index 49a9fe62203..b6b2f3e5864 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108209.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108209.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1CCCN=C1/C=C/c2sccc2C CH$IUPAC: InChI=1S/C12H16N2S/c1-10-6-9-15-11(10)4-5-12-13-7-3-8-14(12)2/h4-6,9H,3,7-8H2,1-2H3/b5-4+ CH$LINK: CAS 20574-50-9 CH$LINK: INCHIKEY NVEPPWDVLBMNMB-SNAWJCMRSA-N +CH$LINK: ChemOnt CHEMONTID:0000075; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrimidines and pyrimidine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108210.txt b/BAFG/MSBNK-BAFG-CSL2311108210.txt index 386decd5c1c..ba04a183921 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108210.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108210.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1CCCN=C1/C=C/c2sccc2C CH$IUPAC: InChI=1S/C12H16N2S/c1-10-6-9-15-11(10)4-5-12-13-7-3-8-14(12)2/h4-6,9H,3,7-8H2,1-2H3/b5-4+ CH$LINK: CAS 20574-50-9 CH$LINK: INCHIKEY NVEPPWDVLBMNMB-SNAWJCMRSA-N +CH$LINK: ChemOnt CHEMONTID:0000075; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrimidines and pyrimidine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108211.txt b/BAFG/MSBNK-BAFG-CSL2311108211.txt index 4e704729610..f662f1ac9e2 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108211.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108211.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1CCCN=C1/C=C/c2sccc2C CH$IUPAC: InChI=1S/C12H16N2S/c1-10-6-9-15-11(10)4-5-12-13-7-3-8-14(12)2/h4-6,9H,3,7-8H2,1-2H3/b5-4+ CH$LINK: CAS 20574-50-9 CH$LINK: INCHIKEY NVEPPWDVLBMNMB-SNAWJCMRSA-N +CH$LINK: ChemOnt CHEMONTID:0000075; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrimidines and pyrimidine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108212.txt b/BAFG/MSBNK-BAFG-CSL2311108212.txt index 4c7a0f63b68..320d89b0279 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108212.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108212.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1CCCN=C1/C=C/c2sccc2C CH$IUPAC: InChI=1S/C12H16N2S/c1-10-6-9-15-11(10)4-5-12-13-7-3-8-14(12)2/h4-6,9H,3,7-8H2,1-2H3/b5-4+ CH$LINK: CAS 20574-50-9 CH$LINK: INCHIKEY NVEPPWDVLBMNMB-SNAWJCMRSA-N +CH$LINK: ChemOnt CHEMONTID:0000075; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrimidines and pyrimidine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108213.txt b/BAFG/MSBNK-BAFG-CSL2311108213.txt index c38d7b20895..abf961fc887 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108213.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108213.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1CCCN=C1/C=C/c2sccc2C CH$IUPAC: InChI=1S/C12H16N2S/c1-10-6-9-15-11(10)4-5-12-13-7-3-8-14(12)2/h4-6,9H,3,7-8H2,1-2H3/b5-4+ CH$LINK: CAS 20574-50-9 CH$LINK: INCHIKEY NVEPPWDVLBMNMB-SNAWJCMRSA-N +CH$LINK: ChemOnt CHEMONTID:0000075; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrimidines and pyrimidine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108214.txt b/BAFG/MSBNK-BAFG-CSL2311108214.txt index b65c49c109d..c556faaaaca 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108214.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108214.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1CCCN=C1/C=C/c2sccc2C CH$IUPAC: InChI=1S/C12H16N2S/c1-10-6-9-15-11(10)4-5-12-13-7-3-8-14(12)2/h4-6,9H,3,7-8H2,1-2H3/b5-4+ CH$LINK: CAS 20574-50-9 CH$LINK: INCHIKEY NVEPPWDVLBMNMB-SNAWJCMRSA-N +CH$LINK: ChemOnt CHEMONTID:0000075; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrimidines and pyrimidine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108215.txt b/BAFG/MSBNK-BAFG-CSL2311108215.txt index b2fcf14e9b3..af2b527c97c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108215.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108215.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1CCCN=C1/C=C/c2sccc2C CH$IUPAC: InChI=1S/C12H16N2S/c1-10-6-9-15-11(10)4-5-12-13-7-3-8-14(12)2/h4-6,9H,3,7-8H2,1-2H3/b5-4+ CH$LINK: CAS 20574-50-9 CH$LINK: INCHIKEY NVEPPWDVLBMNMB-SNAWJCMRSA-N +CH$LINK: ChemOnt CHEMONTID:0000075; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrimidines and pyrimidine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108216.txt b/BAFG/MSBNK-BAFG-CSL2311108216.txt index f8387a69f95..c9f5623a3a7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108216.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108216.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1CCCN=C1/C=C/c2sccc2C CH$IUPAC: InChI=1S/C12H16N2S/c1-10-6-9-15-11(10)4-5-12-13-7-3-8-14(12)2/h4-6,9H,3,7-8H2,1-2H3/b5-4+ CH$LINK: CAS 20574-50-9 CH$LINK: INCHIKEY NVEPPWDVLBMNMB-SNAWJCMRSA-N +CH$LINK: ChemOnt CHEMONTID:0000075; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrimidines and pyrimidine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108217.txt b/BAFG/MSBNK-BAFG-CSL2311108217.txt index 3512c51f5ca..5789a23f700 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108217.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108217.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1CCCN=C1/C=C/c2sccc2C CH$IUPAC: InChI=1S/C12H16N2S/c1-10-6-9-15-11(10)4-5-12-13-7-3-8-14(12)2/h4-6,9H,3,7-8H2,1-2H3/b5-4+ CH$LINK: CAS 20574-50-9 CH$LINK: INCHIKEY NVEPPWDVLBMNMB-SNAWJCMRSA-N +CH$LINK: ChemOnt CHEMONTID:0000075; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrimidines and pyrimidine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108218.txt b/BAFG/MSBNK-BAFG-CSL2311108218.txt index aba2601caa3..6767950c196 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108218.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108218.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[C@@]1([C@@H]2O[C@@H]([C@H]3O[C@@](CO)([C@@H](C[C@@H]3C)C)O)C[C@@H] CH$IUPAC: InChI=1S/C36H62O11/c1-10-34(31-20(3)16-26(43-31)28-19(2)15-21(4)36(41,18-37)46-28)12-11-27(44-34)33(8)13-14-35(47-33)17-25(38)22(5)30(45-35)23(6)29(42-9)24(7)32(39)40/h19-31,37-38,41H,10-18H2,1-9H3,(H,39,40)/t19-,20-,21+,22+,23-,24-,25-,26+,27+,28-,29+,30-,31+,33-,34-,35+,36-/m0/s1 CH$LINK: CAS 17090-79-8 CH$LINK: INCHIKEY GAOZTHIDHYLHMS-KEOBGNEYSA-N +CH$LINK: ChemOnt CHEMONTID:0000262; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty acids and conjugates AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108219.txt b/BAFG/MSBNK-BAFG-CSL2311108219.txt index d67640b7d2c..eb815cc7c08 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108219.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108219.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C(O)=O)c1cccc(c1)C(=O)c2ccccc2 CH$IUPAC: InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19) CH$LINK: CAS 22071-15-4 CH$LINK: INCHIKEY DKYWVDODHFEZIM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108220.txt b/BAFG/MSBNK-BAFG-CSL2311108220.txt index f7bc7e81c7a..e52373bad3b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108220.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108220.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C1=CC=C(C=C1)CC(C)(C)O)C(=O)O CH$IUPAC: InChI=1S/C13H18O3/c1-9(12(14)15)11-6-4-10(5-7-11)8-13(2,3)16/h4-7,9,16H,8H2,1-3H3,(H,14,15) CH$LINK: CAS 51146-55-5 CH$LINK: INCHIKEY UJHKVYPPCJBOSG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002551; Organic compounds; Phenylpropanoids and polyketides; Phenylpropanoic acids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108221.txt b/BAFG/MSBNK-BAFG-CSL2311108221.txt index c5ace3422a4..59922482699 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108221.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108221.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)[C@@H](Cc1ccc(c(c1)OCCCOC)OC)C[C@@H]([C@H](C[C@@H](C(C)C)C(=O)NC CH$IUPAC: InChI=1S/C30H53N3O6/c1-19(2)22(14-21-10-11-26(38-8)27(15-21)39-13-9-12-37-7)16-24(31)25(34)17-23(20(3)4)28(35)33-18-30(5,6)29(32)36/h10-11,15,19-20,22-25,34H,9,12-14,16-18,31H2,1-8H3,(H2,32,36)(H,33,35)/t22-,23-,24-,25-/m0/s1 CH$LINK: CAS 173334-57-1 CH$LINK: INCHIKEY UXOWGYHJODZGMF-QORCZRPOSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108222.txt b/BAFG/MSBNK-BAFG-CSL2311108222.txt index cb389201fe0..b42e479d29a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108222.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108222.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)CC(C)(O)C#CC(C)(O)CC(C)C CH$IUPAC: InChI=1S/C14H26O2/c1-11(2)9-13(5,15)7-8-14(6,16)10-12(3)4/h11-12,15-16H,9-10H2,1-6H3 CH$LINK: CAS 126-86-3 CH$LINK: INCHIKEY LXOFYPKXCSULTL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108223.txt b/BAFG/MSBNK-BAFG-CSL2311108223.txt index d124be3d1d5..e72d7b691a1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108223.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108223.txt @@ -15,6 +15,7 @@ CH$SMILES: NS(=O)(=O)O CH$IUPAC: InChI=1S/H3NO3S/c1-5(2,3)4/h(H3,1,2,3,4) CH$LINK: CAS 5329-14-6 CH$LINK: INCHIKEY IIACRCGMVDHOTQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000554; Inorganic compounds; Homogeneous non-metal compounds; Other non-metal organides; Other non-metal oxides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108224.txt b/BAFG/MSBNK-BAFG-CSL2311108224.txt index 2a34a214882..459a1da00c3 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108224.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108224.txt @@ -15,6 +15,7 @@ CH$SMILES: c1c(c(cc(c1F)F)F)C[C@H](CC(=O)N2CCn3c(nnc3C(F)(F)F)C2)N CH$IUPAC: InChI=1S/C16H15F6N5O/c17-10-6-12(19)11(18)4-8(10)3-9(23)5-14(28)26-1-2-27-13(7-26)24-25-15(27)16(20,21)22/h4,6,9H,1-3,5,7,23H2/t9-/m1/s1 CH$LINK: CAS 486460-32-6 CH$LINK: INCHIKEY MFFMDFFZMYYVKS-SECBINFHSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108225.txt b/BAFG/MSBNK-BAFG-CSL2311108225.txt index f0acf516ad0..36e7a3fa42c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108225.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108225.txt @@ -15,6 +15,7 @@ CH$SMILES: CNCC(O)C1=CC(O)=CC=C1 CH$IUPAC: InChI=1S/C9H13NO2/c1-10-6-9(12)7-3-2-4-8(11)5-7/h2-5,9-12H,6H2,1H3 CH$LINK: CAS 1477-63-0 CH$LINK: INCHIKEY SONNWYBIRXJNDC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004647; Organic compounds; Benzenoids; Phenols; 1-hydroxy-4-unsubstituted benzenoids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108227.txt b/BAFG/MSBNK-BAFG-CSL2311108227.txt index 303dd745cd7..5fec09ad5d1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108227.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108227.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12CC[C@@H]3[C@H](CCc4cc(O)ccc34)[C@H]1C[C@@H](O)C2=O CH$IUPAC: InChI=1S/C18H22O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-16,19-20H,2,4,6-7,9H2,1H3/t13-,14-,15+,16+,18-/m0/s1 CH$LINK: CAS 566-76-7 CH$LINK: INCHIKEY WPOCIZJTELRQMF-UJHHCITNSA-N +CH$LINK: ChemOnt CHEMONTID:0001466; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Estrane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108229.txt b/BAFG/MSBNK-BAFG-CSL2311108229.txt index 1922b17a14f..917c85058fe 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108229.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108229.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1cc(O)c2C(=O)C(=C(Oc2c1)c3ccc(O)c(O)c3)O CH$IUPAC: InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H CH$LINK: CAS 117-39-5 CH$LINK: INCHIKEY REFJWTPEDVJJIY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001615; Organic compounds; Phenylpropanoids and polyketides; Flavonoids; Flavones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108230.txt b/BAFG/MSBNK-BAFG-CSL2311108230.txt index 26267404162..b4391f2076a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108230.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108230.txt @@ -15,6 +15,7 @@ CH$SMILES: Cc1ccnc2N(C3CC3)c4ncccc4C(=O)Nc12 CH$IUPAC: InChI=1S/C15H14N4O/c1-9-6-8-17-14-12(9)18-15(20)11-3-2-7-16-13(11)19(14)10-4-5-10/h2-3,6-8,10H,4-5H2,1H3,(H,18,20) CH$LINK: CAS 129618-40-2 CH$LINK: INCHIKEY NQDJXKOVJZTUJA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108231.txt b/BAFG/MSBNK-BAFG-CSL2311108231.txt index 3907866ad52..a0cc98c56d8 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108231.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108231.txt @@ -15,6 +15,7 @@ CH$SMILES: NC(N1c2c(CC(c3c1cccc3)O)cccc2)=O CH$IUPAC: InChI=1S/C15H14N2O2/c16-15(19)17-12-7-3-1-5-10(12)9-14(18)11-6-2-4-8-13(11)17/h1-8,14,18H,9H2,(H2,16,19) CH$LINK: CAS 29331-92-8 CH$LINK: INCHIKEY BMPDWHIDQYTSHX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000320; Organic compounds; Organoheterocyclic compounds; Benzazepines; Dibenzazepines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108232.txt b/BAFG/MSBNK-BAFG-CSL2311108232.txt index b08a7fc7cfc..87411be7153 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108232.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108232.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C(=CC(=O)N(C1=O)C)NCCCN2CCN(CC2)C3=CC=CC=C3OC CH$IUPAC: InChI=1S/C20H29N5O3/c1-22-18(15-19(26)23(2)20(22)27)21-9-6-10-24-11-13-25(14-12-24)16-7-4-5-8-17(16)28-3/h4-5,7-8,15,21H,6,9-14H2,1-3H3 CH$LINK: CAS 34661-75-1 CH$LINK: INCHIKEY ICMGLRUYEQNHPF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000189; Organic compounds; Organoheterocyclic compounds; Diazinanes; Piperazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108233.txt b/BAFG/MSBNK-BAFG-CSL2311108233.txt index 16cb3ea93e4..80702df7785 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108233.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108233.txt @@ -15,6 +15,7 @@ CH$SMILES: OC(=O)c1c2ccccc2nc3ccccc13 CH$IUPAC: InChI=1S/C14H9NO2/c16-14(17)13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H,(H,16,17) CH$LINK: CAS 5336-90-3 CH$LINK: INCHIKEY IYRYQBAAHMBIFT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001908; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Benzoquinolines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108234.txt b/BAFG/MSBNK-BAFG-CSL2311108234.txt index ea8065ee66e..baafcb91689 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108234.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108234.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)[C@@H](Cc1ccc(c(c1)OCCCOC)OC)C[C@@H]([C@H](C[C@@H](C(C)C)C(=O)NC CH$IUPAC: InChI=1S/C30H53N3O6/c1-19(2)22(14-21-10-11-26(38-8)27(15-21)39-13-9-12-37-7)16-24(31)25(34)17-23(20(3)4)28(35)33-18-30(5,6)29(32)36/h10-11,15,19-20,22-25,34H,9,12-14,16-18,31H2,1-8H3,(H2,32,36)(H,33,35)/t22-,23-,24-,25-/m0/s1 CH$LINK: CAS 173334-57-1 CH$LINK: INCHIKEY UXOWGYHJODZGMF-QORCZRPOSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108235.txt b/BAFG/MSBNK-BAFG-CSL2311108235.txt index 661723e5cd9..29e50a3e429 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108235.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108235.txt @@ -15,6 +15,7 @@ CH$SMILES: C[N+](C)(CCOC(C1=CC=CC=C1)C2=CC=CC=C2)[O-] CH$IUPAC: InChI=1S/C17H21NO2/c1-18(2,19)13-14-20-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3 CH$LINK: CAS 3922-74-5 CH$LINK: INCHIKEY OEQNVWKWQPTBSC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108236.txt b/BAFG/MSBNK-BAFG-CSL2311108236.txt index a8b9d19a817..520bca920b4 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108236.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108236.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@]2(O)C CH$IUPAC: InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1 CH$LINK: CAS 50-24-8 CH$LINK: INCHIKEY OIGNJSKKLXVSLS-VWUMJDOOSA-N +CH$LINK: ChemOnt CHEMONTID:0001295; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Hydroxysteroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108237.txt b/BAFG/MSBNK-BAFG-CSL2311108237.txt index 897518aba75..d59da698760 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108237.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108237.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN1CCCC1CNC(=O)c2cc(c(N)cc2OC)[S](=O)(=O)CC CH$IUPAC: InChI=1S/C17H27N3O4S/c1-4-20-8-6-7-12(20)11-19-17(21)13-9-16(25(22,23)5-2)14(18)10-15(13)24-3/h9-10,12H,4-8,11,18H2,1-3H3,(H,19,21) CH$LINK: CAS 71675-85-9 CH$LINK: INCHIKEY NTJOBXMMWNYJFB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108238.txt b/BAFG/MSBNK-BAFG-CSL2311108238.txt index 450d70c3ff2..8537e05301f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108238.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108238.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc(O)cc1 CH$IUPAC: InChI=1S/C7H8O2/c1-9-7-4-2-6(8)3-5-7/h2-5,8H,1H3 CH$LINK: CAS 150-76-5 CH$LINK: INCHIKEY NWVVVBRKAWDGAB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000190; Organic compounds; Benzenoids; Phenols; Methoxyphenols AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108239.txt b/BAFG/MSBNK-BAFG-CSL2311108239.txt index c8e5e686970..4ca78d3857e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108239.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108239.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCC1=NC=C(N1CC2=CC=C(C=C2)C(=O)O)/C=C(\CC3=CC=CS3)/C(=O)O CH$IUPAC: InChI=1S/C23H24N2O4S/c1-2-3-6-21-24-14-19(12-18(23(28)29)13-20-5-4-11-30-20)25(21)15-16-7-9-17(10-8-16)22(26)27/h4-5,7-12,14H,2-3,6,13,15H2,1H3,(H,26,27)(H,28,29)/b18-12+ CH$LINK: CAS 133040-01-4 CH$LINK: INCHIKEY OROAFUQRIXKEMV-LDADJPATSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108240.txt b/BAFG/MSBNK-BAFG-CSL2311108240.txt index 3a715f58d95..d7e6613440e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108240.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108240.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=NC2=C(N1)C(=S)N=C(N2)N CH$IUPAC: InChI=1S/C5H5N5S/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11) CH$LINK: CAS 154-42-7 CH$LINK: INCHIKEY WYWHKKSPHMUBEB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108241.txt b/BAFG/MSBNK-BAFG-CSL2311108241.txt index 88fb2f1ec50..ce41d537e49 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108241.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108241.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1C(=Nc2nc[nH]c2C1=O)N CH$IUPAC: InChI=1S/C6H7N5O/c1-11-5(12)3-4(9-2-8-3)10-6(11)7/h2H,1H3,(H2,7,10)(H,8,9) CH$LINK: CAS 938-85-2 CH$LINK: INCHIKEY RFLVMTUMFYRZCB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108242.txt b/BAFG/MSBNK-BAFG-CSL2311108242.txt index 77b20569555..942747103ce 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108242.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108242.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(Cc1ccc(Cl)nc1)C(C)=NC#N CH$IUPAC: InChI=1S/C10H11ClN4/c1-8(14-7-12)15(2)6-9-3-4-10(11)13-5-9/h3-5H,6H2,1-2H3 CH$LINK: CAS 135410-20-7 CH$LINK: INCHIKEY WCXDHFDTOYPNIE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003970; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Halopyridines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108243.txt b/BAFG/MSBNK-BAFG-CSL2311108243.txt index 65b55f9341f..781a5f22725 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108243.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108243.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)Cc1ccc(cc1)C(C)C(O)=O CH$IUPAC: InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15) CH$LINK: CAS 15687-27-1 CH$LINK: INCHIKEY HEFNNWSXXWATRW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002551; Organic compounds; Phenylpropanoids and polyketides; Phenylpropanoic acids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108244.txt b/BAFG/MSBNK-BAFG-CSL2311108244.txt index 08f62329582..c37f3573aae 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108244.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108244.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1ncnc2n(cnc12)C3OC(CO)C(O)C3O CH$IUPAC: InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13) CH$LINK: CAS 58-61-7 CH$LINK: INCHIKEY OIRDTQYFTABQOQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000479; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108245.txt b/BAFG/MSBNK-BAFG-CSL2311108245.txt index f591febcd5b..5d36d1dacd5 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108245.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108245.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=C(C(=O)NC=C1C(F)(F)F)Cl CH$IUPAC: InChI=1S/C6H3ClF3NO/c7-4-1-3(6(8,9)10)2-11-5(4)12/h1-2H,(H,11,12) CH$LINK: CAS 76041-71-9 CH$LINK: INCHIKEY AJPOOWWMZOPUCG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002224; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Hydropyridines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108246.txt b/BAFG/MSBNK-BAFG-CSL2311108246.txt index e735bf429c0..cc02ff5009c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108246.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108246.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NCC(COC1=CC=C(C=C1)COCCOC(C)C)O CH$IUPAC: InChI=1S/C18H31NO4/c1-14(2)19-11-17(20)13-23-18-7-5-16(6-8-18)12-21-9-10-22-15(3)4/h5-8,14-15,17,19-20H,9-13H2,1-4H3 CH$LINK: CAS 66722-44-9 CH$LINK: INCHIKEY VHYCDWMUTMEGQY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002542; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzylethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108248.txt b/BAFG/MSBNK-BAFG-CSL2311108248.txt index 134a87a36aa..351a57bc647 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108248.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108248.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc(NC(C)=O)cc1 CH$IUPAC: InChI=1S/C9H11NO2/c1-7(11)10-8-3-5-9(12-2)6-4-8/h3-6H,1-2H3,(H,10,11) CH$LINK: CAS 51-66-1 CH$LINK: INCHIKEY XVAIDCNLVLTVFM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108249.txt b/BAFG/MSBNK-BAFG-CSL2311108249.txt index 80664051a12..9dfe40473b6 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108249.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108249.txt @@ -15,6 +15,7 @@ CH$SMILES: OC(=O)c1ccccc1 CH$IUPAC: InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9) CH$LINK: CAS 65-85-0 CH$LINK: INCHIKEY WPYMKLBDIGXBTP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108250.txt b/BAFG/MSBNK-BAFG-CSL2311108250.txt index ae10b7c4d16..447feac4f9b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108250.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108250.txt @@ -15,6 +15,7 @@ CH$SMILES: NC(N1c2c(CC(c3c1cccc3)O)cccc2)=O CH$IUPAC: InChI=1S/C15H14N2O2/c16-15(19)17-12-7-3-1-5-10(12)9-14(18)11-6-2-4-8-13(11)17/h1-8,14,18H,9H2,(H2,16,19) CH$LINK: CAS 29331-92-8 CH$LINK: INCHIKEY BMPDWHIDQYTSHX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000320; Organic compounds; Organoheterocyclic compounds; Benzazepines; Dibenzazepines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108251.txt b/BAFG/MSBNK-BAFG-CSL2311108251.txt index d0e69d91881..1df95524c96 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108251.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108251.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C1=CC2=C(C=C1)C=C(C=C2)O)C(=O)O CH$IUPAC: InChI=1S/C13H12O3/c1-8(13(15)16)9-2-3-11-7-12(14)5-4-10(11)6-9/h2-8,14H,1H3,(H,15,16) CH$LINK: CAS 52079-10-4 CH$LINK: INCHIKEY XWJUDDGELKXYNO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002441; Organic compounds; Benzenoids; Naphthalenes; Naphthols and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108252.txt b/BAFG/MSBNK-BAFG-CSL2311108252.txt index 9004550204f..1ff1d3ddc3b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108252.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108252.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2) CH$IUPAC: InChI=1S/C38H69NO13/c1-15-26-38(10,45)31(42)21(4)28(40)19(2)17-37(9,47-14)33(52-35-29(41)25(39(11)12)16-20(3)48-35)22(5)30(23(6)34(44)50-26)51-27-18-36(8,46-13)32(43)24(7)49-27/h19-27,29-33,35,41-43,45H,15-18H2,1-14H3/t19-,20-,21+,22+,23-,24+,25+,26-,27+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1 CH$LINK: CAS 81103-11-9 CH$LINK: INCHIKEY AGOYDEPGAOXOCK-KCBOHYOISA-N +CH$LINK: ChemOnt CHEMONTID:0000011; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbohydrates and carbohydrate conjugates AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108253.txt b/BAFG/MSBNK-BAFG-CSL2311108253.txt index 309c5cbcd33..330cf553331 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108253.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108253.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)CCCN1c2ccccc2CCc3c1cc(cc3)Cl CH$IUPAC: InChI=1S/C19H23ClN2/c1-21(2)12-5-13-22-18-7-4-3-6-15(18)8-9-16-10-11-17(20)14-19(16)22/h3-4,6-7,10-11,14H,5,8-9,12-13H2,1-2H3 CH$LINK: CAS 303-49-1 CH$LINK: INCHIKEY GDLIGKIOYRNHDA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000320; Organic compounds; Organoheterocyclic compounds; Benzazepines; Dibenzazepines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108254.txt b/BAFG/MSBNK-BAFG-CSL2311108254.txt index 17dd6ca6da7..ebf75bdd4ca 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108254.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108254.txt @@ -15,6 +15,7 @@ CH$SMILES: c1c(c(cc(c1F)F)F)C[C@H](CC(=O)N2CCn3c(nnc3C(F)(F)F)C2)N CH$IUPAC: InChI=1S/C16H15F6N5O/c17-10-6-12(19)11(18)4-8(10)3-9(23)5-14(28)26-1-2-27-13(7-26)24-25-15(27)16(20,21)22/h4,6,9H,1-3,5,7,23H2/t9-/m1/s1 CH$LINK: CAS 486460-32-6 CH$LINK: INCHIKEY MFFMDFFZMYYVKS-SECBINFHSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108255.txt b/BAFG/MSBNK-BAFG-CSL2311108255.txt index 560ec2570fd..4a741042fcc 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108255.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108255.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)C[C@H](CN)CC(O)=O CH$IUPAC: InChI=1S/C8H17NO2/c1-6(2)3-7(5-9)4-8(10)11/h6-7H,3-5,9H2,1-2H3,(H,10,11)/t7-/m0/s1 CH$LINK: CAS 148553-50-8 CH$LINK: INCHIKEY AYXYPKUFHZROOJ-ZETCQYMHSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108256.txt b/BAFG/MSBNK-BAFG-CSL2311108256.txt index a16f6c86101..26bc0dab9bc 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108256.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108256.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1ccc(C(O)=O)c(O)c1 CH$IUPAC: InChI=1S/C7H7NO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,8H2,(H,10,11) CH$LINK: CAS 65-49-6 CH$LINK: INCHIKEY WUBBRNOQWQTFEX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108257.txt b/BAFG/MSBNK-BAFG-CSL2311108257.txt index 20a4bae3c30..e6316242872 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108257.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108257.txt @@ -15,6 +15,7 @@ CH$SMILES: OC(=O)C(C1CCCCN1)c2ccccc2 CH$IUPAC: InChI=1S/C13H17NO2/c15-13(16)12(10-6-2-1-3-7-10)11-8-4-5-9-14-11/h1-3,6-7,11-12,14H,4-5,8-9H2,(H,15,16) CH$LINK: CAS 19395-41-6 CH$LINK: INCHIKEY INGSNVSERUZOAK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108259.txt b/BAFG/MSBNK-BAFG-CSL2311108259.txt index 72e8f994791..5e8e42c874c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108259.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108259.txt @@ -15,6 +15,7 @@ CH$SMILES: CC=C1C(CC(N1C)C)(C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C20H23N/c1-4-19-20(15-16(2)21(19)3,17-11-7-5-8-12-17)18-13-9-6-10-14-18/h4-14,16H,15H2,1-3H3 CH$LINK: CAS 30223-73-5 CH$LINK: INCHIKEY AJRJPORIQGYFMT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108260.txt b/BAFG/MSBNK-BAFG-CSL2311108260.txt index 6d65392c5d0..400db56c157 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108260.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108260.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NCC(COC1=CC=C(C=C1)CCOC)O CH$IUPAC: InChI=1S/C15H25NO3/c1-12(2)16-10-14(17)11-19-15-6-4-13(5-7-15)8-9-18-3/h4-7,12,14,16-17H,8-11H2,1-3H3 CH$LINK: CAS 51384-51-1 CH$LINK: INCHIKEY IUBSYMUCCVWXPE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000139; Organic compounds; Benzenoids; Phenols; Tyrosols and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108264.txt b/BAFG/MSBNK-BAFG-CSL2311108264.txt index 70f7074e744..a2e398ff099 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108264.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108264.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C2=CC=CC=C2 CH$IUPAC: InChI=1S/C21H27NO/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17H,5,16H2,1-4H3 CH$LINK: CAS 76-99-3 CH$LINK: INCHIKEY USSIQXCVUWKGNF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108265.txt b/BAFG/MSBNK-BAFG-CSL2311108265.txt index 46be2579ac9..d4f4a168ff5 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108265.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108265.txt @@ -15,6 +15,7 @@ CH$SMILES: CNCCCC1(C2=C(CO1)C=C(C=C2)C#N)C3=CC=C(C=C3)F CH$IUPAC: InChI=1S/C19H19FN2O/c1-22-10-2-9-19(16-4-6-17(20)7-5-16)18-8-3-14(12-21)11-15(18)13-23-19/h3-8,11,22H,2,9-10,13H2,1H3 CH$LINK: CAS 62498-67-3 CH$LINK: INCHIKEY PTJADDMMFYXMMG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000014; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylbutylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108266.txt b/BAFG/MSBNK-BAFG-CSL2311108266.txt index 4ac5905e8e3..038404829f9 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108266.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108266.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C1=CC=C(C=C1)C(CCCN2CCC(CC2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O)O)C(=O CH$IUPAC: InChI=1S/C32H39NO4/c1-31(2,30(35)36)25-17-15-24(16-18-25)29(34)14-9-21-33-22-19-28(20-23-33)32(37,26-10-5-3-6-11-26)27-12-7-4-8-13-27/h3-8,10-13,15-18,28-29,34,37H,9,14,19-23H2,1-2H3,(H,35,36) CH$LINK: CAS 83799-24-0 CH$LINK: INCHIKEY RWTNPBWLLIMQHL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108267.txt b/BAFG/MSBNK-BAFG-CSL2311108267.txt index fc93c82125d..811b7ccb531 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108267.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108267.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC1=NC=C(C[N+]2=CC=CC=C2C)C(N)=N1 CH$IUPAC: InChI=1S/C14H19N4/c1-3-6-13-16-9-12(14(15)17-13)10-18-8-5-4-7-11(18)2/h4-5,7-9H,3,6,10H2,1-2H3,(H2,15,16,17)/q+1 CH$LINK: CAS 121-25-5 CH$LINK: INCHIKEY IPZFPROOBOUEIG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000075; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrimidines and pyrimidine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108268.txt b/BAFG/MSBNK-BAFG-CSL2311108268.txt index 6b7b25f582c..d08bad5d159 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108268.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108268.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC1=NC=C(C[N+]2=CC=CC=C2C)C(N)=N1 CH$IUPAC: InChI=1S/C14H19N4/c1-3-6-13-16-9-12(14(15)17-13)10-18-8-5-4-7-11(18)2/h4-5,7-9H,3,6,10H2,1-2H3,(H2,15,16,17)/q+1 CH$LINK: CAS 121-25-5 CH$LINK: INCHIKEY IPZFPROOBOUEIG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000075; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrimidines and pyrimidine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108269.txt b/BAFG/MSBNK-BAFG-CSL2311108269.txt index c36e34fc1bb..5c7f9c546ee 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108269.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108269.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC1=NC=C(C[N+]2=CC=CC=C2C)C(N)=N1 CH$IUPAC: InChI=1S/C14H19N4/c1-3-6-13-16-9-12(14(15)17-13)10-18-8-5-4-7-11(18)2/h4-5,7-9H,3,6,10H2,1-2H3,(H2,15,16,17)/q+1 CH$LINK: CAS 121-25-5 CH$LINK: INCHIKEY IPZFPROOBOUEIG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000075; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrimidines and pyrimidine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108270.txt b/BAFG/MSBNK-BAFG-CSL2311108270.txt index ec820c46c33..943f5526dff 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108270.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108270.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC1=NC=C(C[N+]2=CC=CC=C2C)C(N)=N1 CH$IUPAC: InChI=1S/C14H19N4/c1-3-6-13-16-9-12(14(15)17-13)10-18-8-5-4-7-11(18)2/h4-5,7-9H,3,6,10H2,1-2H3,(H2,15,16,17)/q+1 CH$LINK: CAS 121-25-5 CH$LINK: INCHIKEY IPZFPROOBOUEIG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000075; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrimidines and pyrimidine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108271.txt b/BAFG/MSBNK-BAFG-CSL2311108271.txt index 17030f24560..4b465fc6321 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108271.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108271.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC1=NC=C(C[N+]2=CC=CC=C2C)C(N)=N1 CH$IUPAC: InChI=1S/C14H19N4/c1-3-6-13-16-9-12(14(15)17-13)10-18-8-5-4-7-11(18)2/h4-5,7-9H,3,6,10H2,1-2H3,(H2,15,16,17)/q+1 CH$LINK: CAS 121-25-5 CH$LINK: INCHIKEY IPZFPROOBOUEIG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000075; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrimidines and pyrimidine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108272.txt b/BAFG/MSBNK-BAFG-CSL2311108272.txt index 5594622366b..76e24c5581c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108272.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108272.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC1=NC=C(C[N+]2=CC=CC=C2C)C(N)=N1 CH$IUPAC: InChI=1S/C14H19N4/c1-3-6-13-16-9-12(14(15)17-13)10-18-8-5-4-7-11(18)2/h4-5,7-9H,3,6,10H2,1-2H3,(H2,15,16,17)/q+1 CH$LINK: CAS 121-25-5 CH$LINK: INCHIKEY IPZFPROOBOUEIG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000075; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrimidines and pyrimidine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108273.txt b/BAFG/MSBNK-BAFG-CSL2311108273.txt index 2abb8487a1c..7509253c521 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108273.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108273.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC1=NC=C(C[N+]2=CC=CC=C2C)C(N)=N1 CH$IUPAC: InChI=1S/C14H19N4/c1-3-6-13-16-9-12(14(15)17-13)10-18-8-5-4-7-11(18)2/h4-5,7-9H,3,6,10H2,1-2H3,(H2,15,16,17)/q+1 CH$LINK: CAS 121-25-5 CH$LINK: INCHIKEY IPZFPROOBOUEIG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000075; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrimidines and pyrimidine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108274.txt b/BAFG/MSBNK-BAFG-CSL2311108274.txt index ca9c1e5bc6b..bf32a3d1c68 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108274.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108274.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC1=NC=C(C[N+]2=CC=CC=C2C)C(N)=N1 CH$IUPAC: InChI=1S/C14H19N4/c1-3-6-13-16-9-12(14(15)17-13)10-18-8-5-4-7-11(18)2/h4-5,7-9H,3,6,10H2,1-2H3,(H2,15,16,17)/q+1 CH$LINK: CAS 121-25-5 CH$LINK: INCHIKEY IPZFPROOBOUEIG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000075; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrimidines and pyrimidine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108275.txt b/BAFG/MSBNK-BAFG-CSL2311108275.txt index 0e0daf18573..47c5c007491 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108275.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108275.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)CCNC(=O)C1=C(NC(=C1C)C=C2C3=C(C=CC(=C3)F)NC2=O)C CH$IUPAC: InChI=1S/C22H27FN4O2/c1-5-27(6-2)10-9-24-22(29)20-13(3)19(25-14(20)4)12-17-16-11-15(23)7-8-18(16)26-21(17)28/h7-8,11-12,25H,5-6,9-10H2,1-4H3,(H,24,29)(H,26,28) CH$LINK: CAS 557795-19-4 CH$LINK: INCHIKEY WINHZLLDWRZWRT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001146; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Indolines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108276.txt b/BAFG/MSBNK-BAFG-CSL2311108276.txt index 7e7bbe60ae1..24c17855c17 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108276.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108276.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)CCNC(=O)C1=C(NC(=C1C)C=C2C3=C(C=CC(=C3)F)NC2=O)C CH$IUPAC: InChI=1S/C22H27FN4O2/c1-5-27(6-2)10-9-24-22(29)20-13(3)19(25-14(20)4)12-17-16-11-15(23)7-8-18(16)26-21(17)28/h7-8,11-12,25H,5-6,9-10H2,1-4H3,(H,24,29)(H,26,28) CH$LINK: CAS 557795-19-4 CH$LINK: INCHIKEY WINHZLLDWRZWRT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001146; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Indolines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108277.txt b/BAFG/MSBNK-BAFG-CSL2311108277.txt index 2b518d4695b..5249409abd5 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108277.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108277.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)CCNC(=O)C1=C(NC(=C1C)C=C2C3=C(C=CC(=C3)F)NC2=O)C CH$IUPAC: InChI=1S/C22H27FN4O2/c1-5-27(6-2)10-9-24-22(29)20-13(3)19(25-14(20)4)12-17-16-11-15(23)7-8-18(16)26-21(17)28/h7-8,11-12,25H,5-6,9-10H2,1-4H3,(H,24,29)(H,26,28) CH$LINK: CAS 557795-19-4 CH$LINK: INCHIKEY WINHZLLDWRZWRT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001146; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Indolines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108278.txt b/BAFG/MSBNK-BAFG-CSL2311108278.txt index de0a7633b06..153a1b4c632 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108278.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108278.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)CCNC(=O)C1=C(NC(=C1C)C=C2C3=C(C=CC(=C3)F)NC2=O)C CH$IUPAC: InChI=1S/C22H27FN4O2/c1-5-27(6-2)10-9-24-22(29)20-13(3)19(25-14(20)4)12-17-16-11-15(23)7-8-18(16)26-21(17)28/h7-8,11-12,25H,5-6,9-10H2,1-4H3,(H,24,29)(H,26,28) CH$LINK: CAS 557795-19-4 CH$LINK: INCHIKEY WINHZLLDWRZWRT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001146; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Indolines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108279.txt b/BAFG/MSBNK-BAFG-CSL2311108279.txt index b0ea9645470..ce8a616e7a9 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108279.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108279.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)CCNC(=O)C1=C(NC(=C1C)C=C2C3=C(C=CC(=C3)F)NC2=O)C CH$IUPAC: InChI=1S/C22H27FN4O2/c1-5-27(6-2)10-9-24-22(29)20-13(3)19(25-14(20)4)12-17-16-11-15(23)7-8-18(16)26-21(17)28/h7-8,11-12,25H,5-6,9-10H2,1-4H3,(H,24,29)(H,26,28) CH$LINK: CAS 557795-19-4 CH$LINK: INCHIKEY WINHZLLDWRZWRT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001146; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Indolines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108280.txt b/BAFG/MSBNK-BAFG-CSL2311108280.txt index e0334f259ea..87f5d845eb6 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108280.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108280.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)CCNC(=O)C1=C(NC(=C1C)C=C2C3=C(C=CC(=C3)F)NC2=O)C CH$IUPAC: InChI=1S/C22H27FN4O2/c1-5-27(6-2)10-9-24-22(29)20-13(3)19(25-14(20)4)12-17-16-11-15(23)7-8-18(16)26-21(17)28/h7-8,11-12,25H,5-6,9-10H2,1-4H3,(H,24,29)(H,26,28) CH$LINK: CAS 557795-19-4 CH$LINK: INCHIKEY WINHZLLDWRZWRT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001146; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Indolines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108281.txt b/BAFG/MSBNK-BAFG-CSL2311108281.txt index fe7688cc671..de6f2e48468 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108281.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108281.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)CCNC(=O)C1=C(NC(=C1C)C=C2C3=C(C=CC(=C3)F)NC2=O)C CH$IUPAC: InChI=1S/C22H27FN4O2/c1-5-27(6-2)10-9-24-22(29)20-13(3)19(25-14(20)4)12-17-16-11-15(23)7-8-18(16)26-21(17)28/h7-8,11-12,25H,5-6,9-10H2,1-4H3,(H,24,29)(H,26,28) CH$LINK: CAS 557795-19-4 CH$LINK: INCHIKEY WINHZLLDWRZWRT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001146; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Indolines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108282.txt b/BAFG/MSBNK-BAFG-CSL2311108282.txt index f391bf72ce8..cdf7737e2a8 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108282.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108282.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)CCNC(=O)C1=C(NC(=C1C)C=C2C3=C(C=CC(=C3)F)NC2=O)C CH$IUPAC: InChI=1S/C22H27FN4O2/c1-5-27(6-2)10-9-24-22(29)20-13(3)19(25-14(20)4)12-17-16-11-15(23)7-8-18(16)26-21(17)28/h7-8,11-12,25H,5-6,9-10H2,1-4H3,(H,24,29)(H,26,28) CH$LINK: CAS 557795-19-4 CH$LINK: INCHIKEY WINHZLLDWRZWRT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001146; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Indolines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108283.txt b/BAFG/MSBNK-BAFG-CSL2311108283.txt index 16a1fda6725..f631b3b1578 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108283.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108283.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)CCNC(=O)C1=C(NC(=C1C)C=C2C3=C(C=CC(=C3)F)NC2=O)C CH$IUPAC: InChI=1S/C22H27FN4O2/c1-5-27(6-2)10-9-24-22(29)20-13(3)19(25-14(20)4)12-17-16-11-15(23)7-8-18(16)26-21(17)28/h7-8,11-12,25H,5-6,9-10H2,1-4H3,(H,24,29)(H,26,28) CH$LINK: CAS 557795-19-4 CH$LINK: INCHIKEY WINHZLLDWRZWRT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001146; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Indolines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108284.txt b/BAFG/MSBNK-BAFG-CSL2311108284.txt index 6be2cb7ae05..773967f0d89 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108284.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108284.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)CCNC(=O)C1=C(NC(=C1C)C=C2C3=C(C=CC(=C3)F)NC2=O)C CH$IUPAC: InChI=1S/C22H27FN4O2/c1-5-27(6-2)10-9-24-22(29)20-13(3)19(25-14(20)4)12-17-16-11-15(23)7-8-18(16)26-21(17)28/h7-8,11-12,25H,5-6,9-10H2,1-4H3,(H,24,29)(H,26,28) CH$LINK: CAS 557795-19-4 CH$LINK: INCHIKEY WINHZLLDWRZWRT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001146; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Indolines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108285.txt b/BAFG/MSBNK-BAFG-CSL2311108285.txt index 021dced5851..dde0e110831 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108285.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108285.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)CCNC(=O)C1=C(NC(=C1C)C=C2C3=C(C=CC(=C3)F)NC2=O)C CH$IUPAC: InChI=1S/C22H27FN4O2/c1-5-27(6-2)10-9-24-22(29)20-13(3)19(25-14(20)4)12-17-16-11-15(23)7-8-18(16)26-21(17)28/h7-8,11-12,25H,5-6,9-10H2,1-4H3,(H,24,29)(H,26,28) CH$LINK: CAS 557795-19-4 CH$LINK: INCHIKEY WINHZLLDWRZWRT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001146; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Indolines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108286.txt b/BAFG/MSBNK-BAFG-CSL2311108286.txt index bc269e8089d..7160eb5505b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108286.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108286.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)CCNC(=O)C1=C(NC(=C1C)C=C2C3=C(C=CC(=C3)F)NC2=O)C CH$IUPAC: InChI=1S/C22H27FN4O2/c1-5-27(6-2)10-9-24-22(29)20-13(3)19(25-14(20)4)12-17-16-11-15(23)7-8-18(16)26-21(17)28/h7-8,11-12,25H,5-6,9-10H2,1-4H3,(H,24,29)(H,26,28) CH$LINK: CAS 557795-19-4 CH$LINK: INCHIKEY WINHZLLDWRZWRT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001146; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Indolines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108287.txt b/BAFG/MSBNK-BAFG-CSL2311108287.txt index 1a1f5419511..9b8d86a1eff 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108287.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108287.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)CCNC(=O)C1=C(NC(=C1C)C=C2C3=C(C=CC(=C3)F)NC2=O)C CH$IUPAC: InChI=1S/C22H27FN4O2/c1-5-27(6-2)10-9-24-22(29)20-13(3)19(25-14(20)4)12-17-16-11-15(23)7-8-18(16)26-21(17)28/h7-8,11-12,25H,5-6,9-10H2,1-4H3,(H,24,29)(H,26,28) CH$LINK: CAS 557795-19-4 CH$LINK: INCHIKEY WINHZLLDWRZWRT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001146; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Indolines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108288.txt b/BAFG/MSBNK-BAFG-CSL2311108288.txt index 476dd020226..de24ddf564e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108288.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108288.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)CCNC(=O)C1=C(NC(=C1C)C=C2C3=C(C=CC(=C3)F)NC2=O)C CH$IUPAC: InChI=1S/C22H27FN4O2/c1-5-27(6-2)10-9-24-22(29)20-13(3)19(25-14(20)4)12-17-16-11-15(23)7-8-18(16)26-21(17)28/h7-8,11-12,25H,5-6,9-10H2,1-4H3,(H,24,29)(H,26,28) CH$LINK: CAS 557795-19-4 CH$LINK: INCHIKEY WINHZLLDWRZWRT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001146; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Indolines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108289.txt b/BAFG/MSBNK-BAFG-CSL2311108289.txt index 4356d100690..0bfa6a470b1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108289.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108289.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)CCNC(=O)C1=C(NC(=C1C)C=C2C3=C(C=CC(=C3)F)NC2=O)C CH$IUPAC: InChI=1S/C22H27FN4O2/c1-5-27(6-2)10-9-24-22(29)20-13(3)19(25-14(20)4)12-17-16-11-15(23)7-8-18(16)26-21(17)28/h7-8,11-12,25H,5-6,9-10H2,1-4H3,(H,24,29)(H,26,28) CH$LINK: CAS 557795-19-4 CH$LINK: INCHIKEY WINHZLLDWRZWRT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001146; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Indolines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108290.txt b/BAFG/MSBNK-BAFG-CSL2311108290.txt index d4807e91864..20a63bc1d25 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108290.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108290.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CCC(CC1)NS(=O)(=O)O CH$IUPAC: InChI=1S/C6H13NO3S/c8-11(9,10)7-6-4-2-1-3-5-6/h6-7H,1-5H2,(H,8,9,10) CH$LINK: CAS 100-88-9 CH$LINK: INCHIKEY HCAJEUSONLESMK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000365; Organic compounds; Organic acids and derivatives; Sulfamic acid derivatives; Cyclamates AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108291.txt b/BAFG/MSBNK-BAFG-CSL2311108291.txt index 6bef1a3ade5..f20d76a6fb2 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108291.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108291.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CCC(CC1)NS(=O)(=O)O CH$IUPAC: InChI=1S/C6H13NO3S/c8-11(9,10)7-6-4-2-1-3-5-6/h6-7H,1-5H2,(H,8,9,10) CH$LINK: CAS 100-88-9 CH$LINK: INCHIKEY HCAJEUSONLESMK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000365; Organic compounds; Organic acids and derivatives; Sulfamic acid derivatives; Cyclamates AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108292.txt b/BAFG/MSBNK-BAFG-CSL2311108292.txt index 7ea7381e68c..44745004325 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108292.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108292.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CCC(CC1)NS(=O)(=O)O CH$IUPAC: InChI=1S/C6H13NO3S/c8-11(9,10)7-6-4-2-1-3-5-6/h6-7H,1-5H2,(H,8,9,10) CH$LINK: CAS 100-88-9 CH$LINK: INCHIKEY HCAJEUSONLESMK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000365; Organic compounds; Organic acids and derivatives; Sulfamic acid derivatives; Cyclamates AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108293.txt b/BAFG/MSBNK-BAFG-CSL2311108293.txt index d85a2d9780a..6e8d05f07f5 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108293.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108293.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CCC(CC1)NS(=O)(=O)O CH$IUPAC: InChI=1S/C6H13NO3S/c8-11(9,10)7-6-4-2-1-3-5-6/h6-7H,1-5H2,(H,8,9,10) CH$LINK: CAS 100-88-9 CH$LINK: INCHIKEY HCAJEUSONLESMK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000365; Organic compounds; Organic acids and derivatives; Sulfamic acid derivatives; Cyclamates AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108294.txt b/BAFG/MSBNK-BAFG-CSL2311108294.txt index efcc6350942..856ff16fb57 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108294.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108294.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CCC(CC1)NS(=O)(=O)O CH$IUPAC: InChI=1S/C6H13NO3S/c8-11(9,10)7-6-4-2-1-3-5-6/h6-7H,1-5H2,(H,8,9,10) CH$LINK: CAS 100-88-9 CH$LINK: INCHIKEY HCAJEUSONLESMK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000365; Organic compounds; Organic acids and derivatives; Sulfamic acid derivatives; Cyclamates AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108295.txt b/BAFG/MSBNK-BAFG-CSL2311108295.txt index 392192b3f6c..b70c5ccde15 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108295.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108295.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CCC(CC1)NS(=O)(=O)O CH$IUPAC: InChI=1S/C6H13NO3S/c8-11(9,10)7-6-4-2-1-3-5-6/h6-7H,1-5H2,(H,8,9,10) CH$LINK: CAS 100-88-9 CH$LINK: INCHIKEY HCAJEUSONLESMK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000365; Organic compounds; Organic acids and derivatives; Sulfamic acid derivatives; Cyclamates AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108296.txt b/BAFG/MSBNK-BAFG-CSL2311108296.txt index d77669f4e3e..000739d77a2 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108296.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108296.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CCC(CC1)NS(=O)(=O)O CH$IUPAC: InChI=1S/C6H13NO3S/c8-11(9,10)7-6-4-2-1-3-5-6/h6-7H,1-5H2,(H,8,9,10) CH$LINK: CAS 100-88-9 CH$LINK: INCHIKEY HCAJEUSONLESMK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000365; Organic compounds; Organic acids and derivatives; Sulfamic acid derivatives; Cyclamates AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108297.txt b/BAFG/MSBNK-BAFG-CSL2311108297.txt index 593fbba6eb8..92ff1c02bdb 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108297.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108297.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CCC(CC1)NS(=O)(=O)O CH$IUPAC: InChI=1S/C6H13NO3S/c8-11(9,10)7-6-4-2-1-3-5-6/h6-7H,1-5H2,(H,8,9,10) CH$LINK: CAS 100-88-9 CH$LINK: INCHIKEY HCAJEUSONLESMK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000365; Organic compounds; Organic acids and derivatives; Sulfamic acid derivatives; Cyclamates AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108298.txt b/BAFG/MSBNK-BAFG-CSL2311108298.txt index 32b351d21b0..6acd7a31089 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108298.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108298.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CCC(CC1)NS(=O)(=O)O CH$IUPAC: InChI=1S/C6H13NO3S/c8-11(9,10)7-6-4-2-1-3-5-6/h6-7H,1-5H2,(H,8,9,10) CH$LINK: CAS 100-88-9 CH$LINK: INCHIKEY HCAJEUSONLESMK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000365; Organic compounds; Organic acids and derivatives; Sulfamic acid derivatives; Cyclamates AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108299.txt b/BAFG/MSBNK-BAFG-CSL2311108299.txt index 0077da6cf56..815b7f29750 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108299.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108299.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CCC(CC1)NS(=O)(=O)O CH$IUPAC: InChI=1S/C6H13NO3S/c8-11(9,10)7-6-4-2-1-3-5-6/h6-7H,1-5H2,(H,8,9,10) CH$LINK: CAS 100-88-9 CH$LINK: INCHIKEY HCAJEUSONLESMK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000365; Organic compounds; Organic acids and derivatives; Sulfamic acid derivatives; Cyclamates AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108300.txt b/BAFG/MSBNK-BAFG-CSL2311108300.txt index e761bd38d5a..2928f939d84 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108300.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108300.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CCC(CC1)NS(=O)(=O)O CH$IUPAC: InChI=1S/C6H13NO3S/c8-11(9,10)7-6-4-2-1-3-5-6/h6-7H,1-5H2,(H,8,9,10) CH$LINK: CAS 100-88-9 CH$LINK: INCHIKEY HCAJEUSONLESMK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000365; Organic compounds; Organic acids and derivatives; Sulfamic acid derivatives; Cyclamates AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108301.txt b/BAFG/MSBNK-BAFG-CSL2311108301.txt index bf68fe4ee2c..c2eeed99c73 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108301.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108301.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CCC(CC1)NS(=O)(=O)O CH$IUPAC: InChI=1S/C6H13NO3S/c8-11(9,10)7-6-4-2-1-3-5-6/h6-7H,1-5H2,(H,8,9,10) CH$LINK: CAS 100-88-9 CH$LINK: INCHIKEY HCAJEUSONLESMK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000365; Organic compounds; Organic acids and derivatives; Sulfamic acid derivatives; Cyclamates AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108302.txt b/BAFG/MSBNK-BAFG-CSL2311108302.txt index 2e9b2c87be7..f54b2592c59 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108302.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108302.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CCC(CC1)NS(=O)(=O)O CH$IUPAC: InChI=1S/C6H13NO3S/c8-11(9,10)7-6-4-2-1-3-5-6/h6-7H,1-5H2,(H,8,9,10) CH$LINK: CAS 100-88-9 CH$LINK: INCHIKEY HCAJEUSONLESMK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000365; Organic compounds; Organic acids and derivatives; Sulfamic acid derivatives; Cyclamates AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108303.txt b/BAFG/MSBNK-BAFG-CSL2311108303.txt index 759d8ce738e..0ce2db88fbd 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108303.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108303.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CCC(CC1)NS(=O)(=O)O CH$IUPAC: InChI=1S/C6H13NO3S/c8-11(9,10)7-6-4-2-1-3-5-6/h6-7H,1-5H2,(H,8,9,10) CH$LINK: CAS 100-88-9 CH$LINK: INCHIKEY HCAJEUSONLESMK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000365; Organic compounds; Organic acids and derivatives; Sulfamic acid derivatives; Cyclamates AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108304.txt b/BAFG/MSBNK-BAFG-CSL2311108304.txt index 97d33c0af7a..e2a60e8f115 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108304.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108304.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CCC(CC1)NS(=O)(=O)O CH$IUPAC: InChI=1S/C6H13NO3S/c8-11(9,10)7-6-4-2-1-3-5-6/h6-7H,1-5H2,(H,8,9,10) CH$LINK: CAS 100-88-9 CH$LINK: INCHIKEY HCAJEUSONLESMK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000365; Organic compounds; Organic acids and derivatives; Sulfamic acid derivatives; Cyclamates AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108305.txt b/BAFG/MSBNK-BAFG-CSL2311108305.txt index 2b7dacf0912..f018fa93d90 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108305.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108305.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CCC(CC1)NS(=O)(=O)O CH$IUPAC: InChI=1S/C6H13NO3S/c8-11(9,10)7-6-4-2-1-3-5-6/h6-7H,1-5H2,(H,8,9,10) CH$LINK: CAS 100-88-9 CH$LINK: INCHIKEY HCAJEUSONLESMK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000365; Organic compounds; Organic acids and derivatives; Sulfamic acid derivatives; Cyclamates AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108306.txt b/BAFG/MSBNK-BAFG-CSL2311108306.txt index 76077a77048..22804446170 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108306.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108306.txt @@ -15,6 +15,7 @@ CH$SMILES: c1cc(ccc1/C=C/c2cc(cc(c2)O)O)O CH$IUPAC: InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+ CH$LINK: CAS 501-36-0 CH$LINK: INCHIKEY LUKBXSAWLPMMSZ-OWOJBTEDSA-N +CH$LINK: ChemOnt CHEMONTID:0000253; Organic compounds; Phenylpropanoids and polyketides; Stilbenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108307.txt b/BAFG/MSBNK-BAFG-CSL2311108307.txt index f98fdfc74de..264cd5832f0 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108307.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108307.txt @@ -15,6 +15,7 @@ CH$SMILES: c1cc(ccc1/C=C/c2cc(cc(c2)O)O)O CH$IUPAC: InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+ CH$LINK: CAS 501-36-0 CH$LINK: INCHIKEY LUKBXSAWLPMMSZ-OWOJBTEDSA-N +CH$LINK: ChemOnt CHEMONTID:0000253; Organic compounds; Phenylpropanoids and polyketides; Stilbenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108308.txt b/BAFG/MSBNK-BAFG-CSL2311108308.txt index 34115f2cedc..8bbbbe71187 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108308.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108308.txt @@ -15,6 +15,7 @@ CH$SMILES: c1cc(ccc1/C=C/c2cc(cc(c2)O)O)O CH$IUPAC: InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+ CH$LINK: CAS 501-36-0 CH$LINK: INCHIKEY LUKBXSAWLPMMSZ-OWOJBTEDSA-N +CH$LINK: ChemOnt CHEMONTID:0000253; Organic compounds; Phenylpropanoids and polyketides; Stilbenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108309.txt b/BAFG/MSBNK-BAFG-CSL2311108309.txt index ca47e8b92d8..179f7134525 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108309.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108309.txt @@ -15,6 +15,7 @@ CH$SMILES: c1cc(ccc1/C=C/c2cc(cc(c2)O)O)O CH$IUPAC: InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+ CH$LINK: CAS 501-36-0 CH$LINK: INCHIKEY LUKBXSAWLPMMSZ-OWOJBTEDSA-N +CH$LINK: ChemOnt CHEMONTID:0000253; Organic compounds; Phenylpropanoids and polyketides; Stilbenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108310.txt b/BAFG/MSBNK-BAFG-CSL2311108310.txt index a70d6a5f79a..49cce421d97 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108310.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108310.txt @@ -15,6 +15,7 @@ CH$SMILES: c1cc(ccc1/C=C/c2cc(cc(c2)O)O)O CH$IUPAC: InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+ CH$LINK: CAS 501-36-0 CH$LINK: INCHIKEY LUKBXSAWLPMMSZ-OWOJBTEDSA-N +CH$LINK: ChemOnt CHEMONTID:0000253; Organic compounds; Phenylpropanoids and polyketides; Stilbenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108311.txt b/BAFG/MSBNK-BAFG-CSL2311108311.txt index e1ccce8a94a..c397aba0d8a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108311.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108311.txt @@ -15,6 +15,7 @@ CH$SMILES: c1cc(ccc1/C=C/c2cc(cc(c2)O)O)O CH$IUPAC: InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+ CH$LINK: CAS 501-36-0 CH$LINK: INCHIKEY LUKBXSAWLPMMSZ-OWOJBTEDSA-N +CH$LINK: ChemOnt CHEMONTID:0000253; Organic compounds; Phenylpropanoids and polyketides; Stilbenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108312.txt b/BAFG/MSBNK-BAFG-CSL2311108312.txt index 0d806f9ee8f..76ea91b4b5f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108312.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108312.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1nc(Cl)nc2n(cnc12)[C@H]3C[C@H](O)[C@@H](CO)O3 CH$IUPAC: InChI=1S/C10H12ClN5O3/c11-10-14-8(12)7-9(15-10)16(3-13-7)6-1-4(18)5(2-17)19-6/h3-6,17-18H,1-2H2,(H2,12,14,15)/t4-,5+,6+/m0/s1 CH$LINK: CAS 4291-63-8 CH$LINK: INCHIKEY PTOAARAWEBMLNO-KVQBGUIXSA-N +CH$LINK: ChemOnt CHEMONTID:0002177; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleosides; Purine 2'-deoxyribonucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108313.txt b/BAFG/MSBNK-BAFG-CSL2311108313.txt index 175811c431c..027bec2e9b3 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108313.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108313.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1nc(Cl)nc2n(cnc12)[C@H]3C[C@H](O)[C@@H](CO)O3 CH$IUPAC: InChI=1S/C10H12ClN5O3/c11-10-14-8(12)7-9(15-10)16(3-13-7)6-1-4(18)5(2-17)19-6/h3-6,17-18H,1-2H2,(H2,12,14,15)/t4-,5+,6+/m0/s1 CH$LINK: CAS 4291-63-8 CH$LINK: INCHIKEY PTOAARAWEBMLNO-KVQBGUIXSA-N +CH$LINK: ChemOnt CHEMONTID:0002177; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleosides; Purine 2'-deoxyribonucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108314.txt b/BAFG/MSBNK-BAFG-CSL2311108314.txt index be8991fa4d7..30105189365 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108314.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108314.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1nc(Cl)nc2n(cnc12)[C@H]3C[C@H](O)[C@@H](CO)O3 CH$IUPAC: InChI=1S/C10H12ClN5O3/c11-10-14-8(12)7-9(15-10)16(3-13-7)6-1-4(18)5(2-17)19-6/h3-6,17-18H,1-2H2,(H2,12,14,15)/t4-,5+,6+/m0/s1 CH$LINK: CAS 4291-63-8 CH$LINK: INCHIKEY PTOAARAWEBMLNO-KVQBGUIXSA-N +CH$LINK: ChemOnt CHEMONTID:0002177; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleosides; Purine 2'-deoxyribonucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108315.txt b/BAFG/MSBNK-BAFG-CSL2311108315.txt index 5c6eab347e3..52cd7ed265f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108315.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108315.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1nc(Cl)nc2n(cnc12)[C@H]3C[C@H](O)[C@@H](CO)O3 CH$IUPAC: InChI=1S/C10H12ClN5O3/c11-10-14-8(12)7-9(15-10)16(3-13-7)6-1-4(18)5(2-17)19-6/h3-6,17-18H,1-2H2,(H2,12,14,15)/t4-,5+,6+/m0/s1 CH$LINK: CAS 4291-63-8 CH$LINK: INCHIKEY PTOAARAWEBMLNO-KVQBGUIXSA-N +CH$LINK: ChemOnt CHEMONTID:0002177; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleosides; Purine 2'-deoxyribonucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108316.txt b/BAFG/MSBNK-BAFG-CSL2311108316.txt index f06f9e4b569..54bf1508ecd 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108316.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108316.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1nc(Cl)nc2n(cnc12)[C@H]3C[C@H](O)[C@@H](CO)O3 CH$IUPAC: InChI=1S/C10H12ClN5O3/c11-10-14-8(12)7-9(15-10)16(3-13-7)6-1-4(18)5(2-17)19-6/h3-6,17-18H,1-2H2,(H2,12,14,15)/t4-,5+,6+/m0/s1 CH$LINK: CAS 4291-63-8 CH$LINK: INCHIKEY PTOAARAWEBMLNO-KVQBGUIXSA-N +CH$LINK: ChemOnt CHEMONTID:0002177; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleosides; Purine 2'-deoxyribonucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108317.txt b/BAFG/MSBNK-BAFG-CSL2311108317.txt index 11563ec78be..9874005ce28 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108317.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108317.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1nc(Cl)nc2n(cnc12)[C@H]3C[C@H](O)[C@@H](CO)O3 CH$IUPAC: InChI=1S/C10H12ClN5O3/c11-10-14-8(12)7-9(15-10)16(3-13-7)6-1-4(18)5(2-17)19-6/h3-6,17-18H,1-2H2,(H2,12,14,15)/t4-,5+,6+/m0/s1 CH$LINK: CAS 4291-63-8 CH$LINK: INCHIKEY PTOAARAWEBMLNO-KVQBGUIXSA-N +CH$LINK: ChemOnt CHEMONTID:0002177; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleosides; Purine 2'-deoxyribonucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108318.txt b/BAFG/MSBNK-BAFG-CSL2311108318.txt index e919f392314..cd8d7999837 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108318.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108318.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1nc(Cl)nc2n(cnc12)[C@H]3C[C@H](O)[C@@H](CO)O3 CH$IUPAC: InChI=1S/C10H12ClN5O3/c11-10-14-8(12)7-9(15-10)16(3-13-7)6-1-4(18)5(2-17)19-6/h3-6,17-18H,1-2H2,(H2,12,14,15)/t4-,5+,6+/m0/s1 CH$LINK: CAS 4291-63-8 CH$LINK: INCHIKEY PTOAARAWEBMLNO-KVQBGUIXSA-N +CH$LINK: ChemOnt CHEMONTID:0002177; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleosides; Purine 2'-deoxyribonucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108319.txt b/BAFG/MSBNK-BAFG-CSL2311108319.txt index 2b8b3da494c..680b3ee8216 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108319.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108319.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1nc(Cl)nc2n(cnc12)[C@H]3C[C@H](O)[C@@H](CO)O3 CH$IUPAC: InChI=1S/C10H12ClN5O3/c11-10-14-8(12)7-9(15-10)16(3-13-7)6-1-4(18)5(2-17)19-6/h3-6,17-18H,1-2H2,(H2,12,14,15)/t4-,5+,6+/m0/s1 CH$LINK: CAS 4291-63-8 CH$LINK: INCHIKEY PTOAARAWEBMLNO-KVQBGUIXSA-N +CH$LINK: ChemOnt CHEMONTID:0002177; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleosides; Purine 2'-deoxyribonucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108320.txt b/BAFG/MSBNK-BAFG-CSL2311108320.txt index b5f329e7d68..417b3024962 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108320.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108320.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1nc(Cl)nc2n(cnc12)[C@H]3C[C@H](O)[C@@H](CO)O3 CH$IUPAC: InChI=1S/C10H12ClN5O3/c11-10-14-8(12)7-9(15-10)16(3-13-7)6-1-4(18)5(2-17)19-6/h3-6,17-18H,1-2H2,(H2,12,14,15)/t4-,5+,6+/m0/s1 CH$LINK: CAS 4291-63-8 CH$LINK: INCHIKEY PTOAARAWEBMLNO-KVQBGUIXSA-N +CH$LINK: ChemOnt CHEMONTID:0002177; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleosides; Purine 2'-deoxyribonucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108321.txt b/BAFG/MSBNK-BAFG-CSL2311108321.txt index 0d24d5bdca6..f615f2f4edf 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108321.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108321.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1nc(Cl)nc2n(cnc12)[C@H]3C[C@H](O)[C@@H](CO)O3 CH$IUPAC: InChI=1S/C10H12ClN5O3/c11-10-14-8(12)7-9(15-10)16(3-13-7)6-1-4(18)5(2-17)19-6/h3-6,17-18H,1-2H2,(H2,12,14,15)/t4-,5+,6+/m0/s1 CH$LINK: CAS 4291-63-8 CH$LINK: INCHIKEY PTOAARAWEBMLNO-KVQBGUIXSA-N +CH$LINK: ChemOnt CHEMONTID:0002177; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleosides; Purine 2'-deoxyribonucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108322.txt b/BAFG/MSBNK-BAFG-CSL2311108322.txt index 9835b0a6726..191f01d1b92 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108322.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108322.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1nc(Cl)nc2n(cnc12)[C@H]3C[C@H](O)[C@@H](CO)O3 CH$IUPAC: InChI=1S/C10H12ClN5O3/c11-10-14-8(12)7-9(15-10)16(3-13-7)6-1-4(18)5(2-17)19-6/h3-6,17-18H,1-2H2,(H2,12,14,15)/t4-,5+,6+/m0/s1 CH$LINK: CAS 4291-63-8 CH$LINK: INCHIKEY PTOAARAWEBMLNO-KVQBGUIXSA-N +CH$LINK: ChemOnt CHEMONTID:0002177; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleosides; Purine 2'-deoxyribonucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108323.txt b/BAFG/MSBNK-BAFG-CSL2311108323.txt index 0cd03333736..43747ca309c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108323.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108323.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1nc(Cl)nc2n(cnc12)[C@H]3C[C@H](O)[C@@H](CO)O3 CH$IUPAC: InChI=1S/C10H12ClN5O3/c11-10-14-8(12)7-9(15-10)16(3-13-7)6-1-4(18)5(2-17)19-6/h3-6,17-18H,1-2H2,(H2,12,14,15)/t4-,5+,6+/m0/s1 CH$LINK: CAS 4291-63-8 CH$LINK: INCHIKEY PTOAARAWEBMLNO-KVQBGUIXSA-N +CH$LINK: ChemOnt CHEMONTID:0002177; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleosides; Purine 2'-deoxyribonucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108324.txt b/BAFG/MSBNK-BAFG-CSL2311108324.txt index 326f8bfb37d..c4dbcc45832 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108324.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108324.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1nc(Cl)nc2n(cnc12)[C@H]3C[C@H](O)[C@@H](CO)O3 CH$IUPAC: InChI=1S/C10H12ClN5O3/c11-10-14-8(12)7-9(15-10)16(3-13-7)6-1-4(18)5(2-17)19-6/h3-6,17-18H,1-2H2,(H2,12,14,15)/t4-,5+,6+/m0/s1 CH$LINK: CAS 4291-63-8 CH$LINK: INCHIKEY PTOAARAWEBMLNO-KVQBGUIXSA-N +CH$LINK: ChemOnt CHEMONTID:0002177; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleosides; Purine 2'-deoxyribonucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108325.txt b/BAFG/MSBNK-BAFG-CSL2311108325.txt index 3e0ca422917..160407797f6 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108325.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108325.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1nc(Cl)nc2n(cnc12)[C@H]3C[C@H](O)[C@@H](CO)O3 CH$IUPAC: InChI=1S/C10H12ClN5O3/c11-10-14-8(12)7-9(15-10)16(3-13-7)6-1-4(18)5(2-17)19-6/h3-6,17-18H,1-2H2,(H2,12,14,15)/t4-,5+,6+/m0/s1 CH$LINK: CAS 4291-63-8 CH$LINK: INCHIKEY PTOAARAWEBMLNO-KVQBGUIXSA-N +CH$LINK: ChemOnt CHEMONTID:0002177; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleosides; Purine 2'-deoxyribonucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108326.txt b/BAFG/MSBNK-BAFG-CSL2311108326.txt index 79c0a94c2db..2c7d721cd3b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108326.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108326.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1nc(Cl)nc2n(cnc12)[C@H]3C[C@H](O)[C@@H](CO)O3 CH$IUPAC: InChI=1S/C10H12ClN5O3/c11-10-14-8(12)7-9(15-10)16(3-13-7)6-1-4(18)5(2-17)19-6/h3-6,17-18H,1-2H2,(H2,12,14,15)/t4-,5+,6+/m0/s1 CH$LINK: CAS 4291-63-8 CH$LINK: INCHIKEY PTOAARAWEBMLNO-KVQBGUIXSA-N +CH$LINK: ChemOnt CHEMONTID:0002177; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleosides; Purine 2'-deoxyribonucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108327.txt b/BAFG/MSBNK-BAFG-CSL2311108327.txt index 0ac2ea27f2d..d0edaf86902 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108327.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108327.txt @@ -15,6 +15,7 @@ CH$SMILES: Nc1nc(Cl)nc2n(cnc12)[C@H]3C[C@H](O)[C@@H](CO)O3 CH$IUPAC: InChI=1S/C10H12ClN5O3/c11-10-14-8(12)7-9(15-10)16(3-13-7)6-1-4(18)5(2-17)19-6/h3-6,17-18H,1-2H2,(H2,12,14,15)/t4-,5+,6+/m0/s1 CH$LINK: CAS 4291-63-8 CH$LINK: INCHIKEY PTOAARAWEBMLNO-KVQBGUIXSA-N +CH$LINK: ChemOnt CHEMONTID:0002177; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleosides; Purine 2'-deoxyribonucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108328.txt b/BAFG/MSBNK-BAFG-CSL2311108328.txt index 74cd7f30160..41c738d656e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108328.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108328.txt @@ -15,6 +15,7 @@ CH$SMILES: CO[C@@]12[C@H](COC(N)=O)C3=C(N1C[C@@H]4N[C@H]24)C(=O)C(=C(N)C3=O)C CH$IUPAC: InChI=1S/C15H18N4O5/c1-5-9(16)12(21)8-6(4-24-14(17)22)15(23-2)13-7(18-13)3-19(15)10(8)11(5)20/h6-7,13,18H,3-4,16H2,1-2H3,(H2,17,22)/t6-,7+,13+,15-/m1/s1 CH$LINK: CAS 50-07-7 CH$LINK: INCHIKEY NWIBSHFKIJFRCO-WUDYKRTCSA-N +CH$LINK: ChemOnt CHEMONTID:0000390; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Indolequinones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108329.txt b/BAFG/MSBNK-BAFG-CSL2311108329.txt index b0398f5970b..fa7bc17a504 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108329.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108329.txt @@ -15,6 +15,7 @@ CH$SMILES: CO[C@@]12[C@H](COC(N)=O)C3=C(N1C[C@@H]4N[C@H]24)C(=O)C(=C(N)C3=O)C CH$IUPAC: InChI=1S/C15H18N4O5/c1-5-9(16)12(21)8-6(4-24-14(17)22)15(23-2)13-7(18-13)3-19(15)10(8)11(5)20/h6-7,13,18H,3-4,16H2,1-2H3,(H2,17,22)/t6-,7+,13+,15-/m1/s1 CH$LINK: CAS 50-07-7 CH$LINK: INCHIKEY NWIBSHFKIJFRCO-WUDYKRTCSA-N +CH$LINK: ChemOnt CHEMONTID:0000390; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Indolequinones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108330.txt b/BAFG/MSBNK-BAFG-CSL2311108330.txt index a66b297be3d..d3ba0843a85 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108330.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108330.txt @@ -15,6 +15,7 @@ CH$SMILES: CO[C@@]12[C@H](COC(N)=O)C3=C(N1C[C@@H]4N[C@H]24)C(=O)C(=C(N)C3=O)C CH$IUPAC: InChI=1S/C15H18N4O5/c1-5-9(16)12(21)8-6(4-24-14(17)22)15(23-2)13-7(18-13)3-19(15)10(8)11(5)20/h6-7,13,18H,3-4,16H2,1-2H3,(H2,17,22)/t6-,7+,13+,15-/m1/s1 CH$LINK: CAS 50-07-7 CH$LINK: INCHIKEY NWIBSHFKIJFRCO-WUDYKRTCSA-N +CH$LINK: ChemOnt CHEMONTID:0000390; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Indolequinones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108331.txt b/BAFG/MSBNK-BAFG-CSL2311108331.txt index e5bd9b2786e..758a670b610 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108331.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108331.txt @@ -15,6 +15,7 @@ CH$SMILES: CO[C@@]12[C@H](COC(N)=O)C3=C(N1C[C@@H]4N[C@H]24)C(=O)C(=C(N)C3=O)C CH$IUPAC: InChI=1S/C15H18N4O5/c1-5-9(16)12(21)8-6(4-24-14(17)22)15(23-2)13-7(18-13)3-19(15)10(8)11(5)20/h6-7,13,18H,3-4,16H2,1-2H3,(H2,17,22)/t6-,7+,13+,15-/m1/s1 CH$LINK: CAS 50-07-7 CH$LINK: INCHIKEY NWIBSHFKIJFRCO-WUDYKRTCSA-N +CH$LINK: ChemOnt CHEMONTID:0000390; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Indolequinones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108332.txt b/BAFG/MSBNK-BAFG-CSL2311108332.txt index 9f35db258c8..96db81e666a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108332.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108332.txt @@ -15,6 +15,7 @@ CH$SMILES: CO[C@@]12[C@H](COC(N)=O)C3=C(N1C[C@@H]4N[C@H]24)C(=O)C(=C(N)C3=O)C CH$IUPAC: InChI=1S/C15H18N4O5/c1-5-9(16)12(21)8-6(4-24-14(17)22)15(23-2)13-7(18-13)3-19(15)10(8)11(5)20/h6-7,13,18H,3-4,16H2,1-2H3,(H2,17,22)/t6-,7+,13+,15-/m1/s1 CH$LINK: CAS 50-07-7 CH$LINK: INCHIKEY NWIBSHFKIJFRCO-WUDYKRTCSA-N +CH$LINK: ChemOnt CHEMONTID:0000390; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Indolequinones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108333.txt b/BAFG/MSBNK-BAFG-CSL2311108333.txt index 57d31646823..3801a076eec 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108333.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108333.txt @@ -15,6 +15,7 @@ CH$SMILES: CO[C@@]12[C@H](COC(N)=O)C3=C(N1C[C@@H]4N[C@H]24)C(=O)C(=C(N)C3=O)C CH$IUPAC: InChI=1S/C15H18N4O5/c1-5-9(16)12(21)8-6(4-24-14(17)22)15(23-2)13-7(18-13)3-19(15)10(8)11(5)20/h6-7,13,18H,3-4,16H2,1-2H3,(H2,17,22)/t6-,7+,13+,15-/m1/s1 CH$LINK: CAS 50-07-7 CH$LINK: INCHIKEY NWIBSHFKIJFRCO-WUDYKRTCSA-N +CH$LINK: ChemOnt CHEMONTID:0000390; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Indolequinones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108334.txt b/BAFG/MSBNK-BAFG-CSL2311108334.txt index eb067499b97..e9d9bad0ed7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108334.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108334.txt @@ -15,6 +15,7 @@ CH$SMILES: CO[C@@]12[C@H](COC(N)=O)C3=C(N1C[C@@H]4N[C@H]24)C(=O)C(=C(N)C3=O)C CH$IUPAC: InChI=1S/C15H18N4O5/c1-5-9(16)12(21)8-6(4-24-14(17)22)15(23-2)13-7(18-13)3-19(15)10(8)11(5)20/h6-7,13,18H,3-4,16H2,1-2H3,(H2,17,22)/t6-,7+,13+,15-/m1/s1 CH$LINK: CAS 50-07-7 CH$LINK: INCHIKEY NWIBSHFKIJFRCO-WUDYKRTCSA-N +CH$LINK: ChemOnt CHEMONTID:0000390; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Indolequinones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108335.txt b/BAFG/MSBNK-BAFG-CSL2311108335.txt index 8061eb83159..9348778814e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108335.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108335.txt @@ -15,6 +15,7 @@ CH$SMILES: CO[C@@]12[C@H](COC(N)=O)C3=C(N1C[C@@H]4N[C@H]24)C(=O)C(=C(N)C3=O)C CH$IUPAC: InChI=1S/C15H18N4O5/c1-5-9(16)12(21)8-6(4-24-14(17)22)15(23-2)13-7(18-13)3-19(15)10(8)11(5)20/h6-7,13,18H,3-4,16H2,1-2H3,(H2,17,22)/t6-,7+,13+,15-/m1/s1 CH$LINK: CAS 50-07-7 CH$LINK: INCHIKEY NWIBSHFKIJFRCO-WUDYKRTCSA-N +CH$LINK: ChemOnt CHEMONTID:0000390; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Indolequinones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108336.txt b/BAFG/MSBNK-BAFG-CSL2311108336.txt index bfa0d5c75d9..358fb5314a3 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108336.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108336.txt @@ -15,6 +15,7 @@ CH$SMILES: CO[C@@]12[C@H](COC(N)=O)C3=C(N1C[C@@H]4N[C@H]24)C(=O)C(=C(N)C3=O)C CH$IUPAC: InChI=1S/C15H18N4O5/c1-5-9(16)12(21)8-6(4-24-14(17)22)15(23-2)13-7(18-13)3-19(15)10(8)11(5)20/h6-7,13,18H,3-4,16H2,1-2H3,(H2,17,22)/t6-,7+,13+,15-/m1/s1 CH$LINK: CAS 50-07-7 CH$LINK: INCHIKEY NWIBSHFKIJFRCO-WUDYKRTCSA-N +CH$LINK: ChemOnt CHEMONTID:0000390; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Indolequinones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108337.txt b/BAFG/MSBNK-BAFG-CSL2311108337.txt index 08d2c083e19..830de2811d7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108337.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108337.txt @@ -15,6 +15,7 @@ CH$SMILES: CO[C@@]12[C@H](COC(N)=O)C3=C(N1C[C@@H]4N[C@H]24)C(=O)C(=C(N)C3=O)C CH$IUPAC: InChI=1S/C15H18N4O5/c1-5-9(16)12(21)8-6(4-24-14(17)22)15(23-2)13-7(18-13)3-19(15)10(8)11(5)20/h6-7,13,18H,3-4,16H2,1-2H3,(H2,17,22)/t6-,7+,13+,15-/m1/s1 CH$LINK: CAS 50-07-7 CH$LINK: INCHIKEY NWIBSHFKIJFRCO-WUDYKRTCSA-N +CH$LINK: ChemOnt CHEMONTID:0000390; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Indolequinones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108338.txt b/BAFG/MSBNK-BAFG-CSL2311108338.txt index 6992fdac4e8..8ac8d53c815 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108338.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108338.txt @@ -15,6 +15,7 @@ CH$SMILES: CO[C@@]12[C@H](COC(N)=O)C3=C(N1C[C@@H]4N[C@H]24)C(=O)C(=C(N)C3=O)C CH$IUPAC: InChI=1S/C15H18N4O5/c1-5-9(16)12(21)8-6(4-24-14(17)22)15(23-2)13-7(18-13)3-19(15)10(8)11(5)20/h6-7,13,18H,3-4,16H2,1-2H3,(H2,17,22)/t6-,7+,13+,15-/m1/s1 CH$LINK: CAS 50-07-7 CH$LINK: INCHIKEY NWIBSHFKIJFRCO-WUDYKRTCSA-N +CH$LINK: ChemOnt CHEMONTID:0000390; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Indolequinones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108339.txt b/BAFG/MSBNK-BAFG-CSL2311108339.txt index 3e19f7e6fbd..cbce40bb603 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108339.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108339.txt @@ -15,6 +15,7 @@ CH$SMILES: CO[C@@]12[C@H](COC(N)=O)C3=C(N1C[C@@H]4N[C@H]24)C(=O)C(=C(N)C3=O)C CH$IUPAC: InChI=1S/C15H18N4O5/c1-5-9(16)12(21)8-6(4-24-14(17)22)15(23-2)13-7(18-13)3-19(15)10(8)11(5)20/h6-7,13,18H,3-4,16H2,1-2H3,(H2,17,22)/t6-,7+,13+,15-/m1/s1 CH$LINK: CAS 50-07-7 CH$LINK: INCHIKEY NWIBSHFKIJFRCO-WUDYKRTCSA-N +CH$LINK: ChemOnt CHEMONTID:0000390; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Indolequinones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108340.txt b/BAFG/MSBNK-BAFG-CSL2311108340.txt index 04ff52ce96a..2903d69190f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108340.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108340.txt @@ -15,6 +15,7 @@ CH$SMILES: CO[C@@]12[C@H](COC(N)=O)C3=C(N1C[C@@H]4N[C@H]24)C(=O)C(=C(N)C3=O)C CH$IUPAC: InChI=1S/C15H18N4O5/c1-5-9(16)12(21)8-6(4-24-14(17)22)15(23-2)13-7(18-13)3-19(15)10(8)11(5)20/h6-7,13,18H,3-4,16H2,1-2H3,(H2,17,22)/t6-,7+,13+,15-/m1/s1 CH$LINK: CAS 50-07-7 CH$LINK: INCHIKEY NWIBSHFKIJFRCO-WUDYKRTCSA-N +CH$LINK: ChemOnt CHEMONTID:0000390; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Indolequinones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108341.txt b/BAFG/MSBNK-BAFG-CSL2311108341.txt index 8c7bf394464..e10ef0937cc 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108341.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108341.txt @@ -15,6 +15,7 @@ CH$SMILES: CO[C@@]12[C@H](COC(N)=O)C3=C(N1C[C@@H]4N[C@H]24)C(=O)C(=C(N)C3=O)C CH$IUPAC: InChI=1S/C15H18N4O5/c1-5-9(16)12(21)8-6(4-24-14(17)22)15(23-2)13-7(18-13)3-19(15)10(8)11(5)20/h6-7,13,18H,3-4,16H2,1-2H3,(H2,17,22)/t6-,7+,13+,15-/m1/s1 CH$LINK: CAS 50-07-7 CH$LINK: INCHIKEY NWIBSHFKIJFRCO-WUDYKRTCSA-N +CH$LINK: ChemOnt CHEMONTID:0000390; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Indolequinones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108342.txt b/BAFG/MSBNK-BAFG-CSL2311108342.txt index 16090fec385..f245492ff3a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108342.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108342.txt @@ -15,6 +15,7 @@ CH$SMILES: CO[C@@]12[C@H](COC(N)=O)C3=C(N1C[C@@H]4N[C@H]24)C(=O)C(=C(N)C3=O)C CH$IUPAC: InChI=1S/C15H18N4O5/c1-5-9(16)12(21)8-6(4-24-14(17)22)15(23-2)13-7(18-13)3-19(15)10(8)11(5)20/h6-7,13,18H,3-4,16H2,1-2H3,(H2,17,22)/t6-,7+,13+,15-/m1/s1 CH$LINK: CAS 50-07-7 CH$LINK: INCHIKEY NWIBSHFKIJFRCO-WUDYKRTCSA-N +CH$LINK: ChemOnt CHEMONTID:0000390; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Indolequinones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108343.txt b/BAFG/MSBNK-BAFG-CSL2311108343.txt index a917d00cf34..6de16e704cc 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108343.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108343.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=CC=C1NC(=NC(=NCCCCCCN=C(N)N=C(N)NC2=CC=C(C=C2)Cl)N)N)Cl CH$IUPAC: InChI=1S/C22H30Cl2N10/c23-15-5-9-17(10-6-15)31-21(27)33-19(25)29-13-3-1-2-4-14-30-20(26)34-22(28)32-18-11-7-16(24)8-12-18/h5-12H,1-4,13-14H2,(H5,25,27,29,31,33)(H5,26,28,30,32,34) CH$LINK: CAS 55-56-1 CH$LINK: INCHIKEY GHXZTYHSJHQHIJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108344.txt b/BAFG/MSBNK-BAFG-CSL2311108344.txt index 9311b410b2a..21475b2c2a3 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108344.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108344.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=CC=C1NC(=NC(=NCCCCCCN=C(N)N=C(N)NC2=CC=C(C=C2)Cl)N)N)Cl CH$IUPAC: InChI=1S/C22H30Cl2N10/c23-15-5-9-17(10-6-15)31-21(27)33-19(25)29-13-3-1-2-4-14-30-20(26)34-22(28)32-18-11-7-16(24)8-12-18/h5-12H,1-4,13-14H2,(H5,25,27,29,31,33)(H5,26,28,30,32,34) CH$LINK: CAS 55-56-1 CH$LINK: INCHIKEY GHXZTYHSJHQHIJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108345.txt b/BAFG/MSBNK-BAFG-CSL2311108345.txt index 4f7ebdccdc7..8d18e88ced0 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108345.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108345.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=CC=C1NC(=NC(=NCCCCCCN=C(N)N=C(N)NC2=CC=C(C=C2)Cl)N)N)Cl CH$IUPAC: InChI=1S/C22H30Cl2N10/c23-15-5-9-17(10-6-15)31-21(27)33-19(25)29-13-3-1-2-4-14-30-20(26)34-22(28)32-18-11-7-16(24)8-12-18/h5-12H,1-4,13-14H2,(H5,25,27,29,31,33)(H5,26,28,30,32,34) CH$LINK: CAS 55-56-1 CH$LINK: INCHIKEY GHXZTYHSJHQHIJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108346.txt b/BAFG/MSBNK-BAFG-CSL2311108346.txt index 68a7e452c48..7fb74cb076b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108346.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108346.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=CC=C1NC(=NC(=NCCCCCCN=C(N)N=C(N)NC2=CC=C(C=C2)Cl)N)N)Cl CH$IUPAC: InChI=1S/C22H30Cl2N10/c23-15-5-9-17(10-6-15)31-21(27)33-19(25)29-13-3-1-2-4-14-30-20(26)34-22(28)32-18-11-7-16(24)8-12-18/h5-12H,1-4,13-14H2,(H5,25,27,29,31,33)(H5,26,28,30,32,34) CH$LINK: CAS 55-56-1 CH$LINK: INCHIKEY GHXZTYHSJHQHIJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108347.txt b/BAFG/MSBNK-BAFG-CSL2311108347.txt index 5194be37f19..65aa50f3a58 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108347.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108347.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=CC=C1NC(=NC(=NCCCCCCN=C(N)N=C(N)NC2=CC=C(C=C2)Cl)N)N)Cl CH$IUPAC: InChI=1S/C22H30Cl2N10/c23-15-5-9-17(10-6-15)31-21(27)33-19(25)29-13-3-1-2-4-14-30-20(26)34-22(28)32-18-11-7-16(24)8-12-18/h5-12H,1-4,13-14H2,(H5,25,27,29,31,33)(H5,26,28,30,32,34) CH$LINK: CAS 55-56-1 CH$LINK: INCHIKEY GHXZTYHSJHQHIJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108348.txt b/BAFG/MSBNK-BAFG-CSL2311108348.txt index b9ba07b3398..f6b8a7486ed 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108348.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108348.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=CC=C1NC(=NC(=NCCCCCCN=C(N)N=C(N)NC2=CC=C(C=C2)Cl)N)N)Cl CH$IUPAC: InChI=1S/C22H30Cl2N10/c23-15-5-9-17(10-6-15)31-21(27)33-19(25)29-13-3-1-2-4-14-30-20(26)34-22(28)32-18-11-7-16(24)8-12-18/h5-12H,1-4,13-14H2,(H5,25,27,29,31,33)(H5,26,28,30,32,34) CH$LINK: CAS 55-56-1 CH$LINK: INCHIKEY GHXZTYHSJHQHIJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108349.txt b/BAFG/MSBNK-BAFG-CSL2311108349.txt index 9b6613f0784..3bdd756b623 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108349.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108349.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=CC=C1NC(=NC(=NCCCCCCN=C(N)N=C(N)NC2=CC=C(C=C2)Cl)N)N)Cl CH$IUPAC: InChI=1S/C22H30Cl2N10/c23-15-5-9-17(10-6-15)31-21(27)33-19(25)29-13-3-1-2-4-14-30-20(26)34-22(28)32-18-11-7-16(24)8-12-18/h5-12H,1-4,13-14H2,(H5,25,27,29,31,33)(H5,26,28,30,32,34) CH$LINK: CAS 55-56-1 CH$LINK: INCHIKEY GHXZTYHSJHQHIJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108350.txt b/BAFG/MSBNK-BAFG-CSL2311108350.txt index 3d5813bdd03..471dc023f96 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108350.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108350.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=CC=C1NC(=NC(=NCCCCCCN=C(N)N=C(N)NC2=CC=C(C=C2)Cl)N)N)Cl CH$IUPAC: InChI=1S/C22H30Cl2N10/c23-15-5-9-17(10-6-15)31-21(27)33-19(25)29-13-3-1-2-4-14-30-20(26)34-22(28)32-18-11-7-16(24)8-12-18/h5-12H,1-4,13-14H2,(H5,25,27,29,31,33)(H5,26,28,30,32,34) CH$LINK: CAS 55-56-1 CH$LINK: INCHIKEY GHXZTYHSJHQHIJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108351.txt b/BAFG/MSBNK-BAFG-CSL2311108351.txt index c2e66fc8613..db82da82af1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108351.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108351.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=CC=C1NC(=NC(=NCCCCCCN=C(N)N=C(N)NC2=CC=C(C=C2)Cl)N)N)Cl CH$IUPAC: InChI=1S/C22H30Cl2N10/c23-15-5-9-17(10-6-15)31-21(27)33-19(25)29-13-3-1-2-4-14-30-20(26)34-22(28)32-18-11-7-16(24)8-12-18/h5-12H,1-4,13-14H2,(H5,25,27,29,31,33)(H5,26,28,30,32,34) CH$LINK: CAS 55-56-1 CH$LINK: INCHIKEY GHXZTYHSJHQHIJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108352.txt b/BAFG/MSBNK-BAFG-CSL2311108352.txt index f3f42532ed9..28557d58efd 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108352.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108352.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=CC=C1NC(=NC(=NCCCCCCN=C(N)N=C(N)NC2=CC=C(C=C2)Cl)N)N)Cl CH$IUPAC: InChI=1S/C22H30Cl2N10/c23-15-5-9-17(10-6-15)31-21(27)33-19(25)29-13-3-1-2-4-14-30-20(26)34-22(28)32-18-11-7-16(24)8-12-18/h5-12H,1-4,13-14H2,(H5,25,27,29,31,33)(H5,26,28,30,32,34) CH$LINK: CAS 55-56-1 CH$LINK: INCHIKEY GHXZTYHSJHQHIJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108353.txt b/BAFG/MSBNK-BAFG-CSL2311108353.txt index c6554a2ee71..06eb5d53dbc 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108353.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108353.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=CC=C1NC(=NC(=NCCCCCCN=C(N)N=C(N)NC2=CC=C(C=C2)Cl)N)N)Cl CH$IUPAC: InChI=1S/C22H30Cl2N10/c23-15-5-9-17(10-6-15)31-21(27)33-19(25)29-13-3-1-2-4-14-30-20(26)34-22(28)32-18-11-7-16(24)8-12-18/h5-12H,1-4,13-14H2,(H5,25,27,29,31,33)(H5,26,28,30,32,34) CH$LINK: CAS 55-56-1 CH$LINK: INCHIKEY GHXZTYHSJHQHIJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108354.txt b/BAFG/MSBNK-BAFG-CSL2311108354.txt index 01f6cdd8f61..78ba37d1eaa 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108354.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108354.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=CC=C1NC(=NC(=NCCCCCCN=C(N)N=C(N)NC2=CC=C(C=C2)Cl)N)N)Cl CH$IUPAC: InChI=1S/C22H30Cl2N10/c23-15-5-9-17(10-6-15)31-21(27)33-19(25)29-13-3-1-2-4-14-30-20(26)34-22(28)32-18-11-7-16(24)8-12-18/h5-12H,1-4,13-14H2,(H5,25,27,29,31,33)(H5,26,28,30,32,34) CH$LINK: CAS 55-56-1 CH$LINK: INCHIKEY GHXZTYHSJHQHIJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108355.txt b/BAFG/MSBNK-BAFG-CSL2311108355.txt index bc9579902f8..6bf71949dee 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108355.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108355.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)CCNC(=O)C1=C(C=CC(=C1)S(=O)(=O)C)OC CH$IUPAC: InChI=1S/C15H24N2O4S/c1-5-17(6-2)10-9-16-15(18)13-11-12(22(4,19)20)7-8-14(13)21-3/h7-8,11H,5-6,9-10H2,1-4H3,(H,16,18) CH$LINK: CAS 51012-32-9 CH$LINK: INCHIKEY JTVPZMFULRWINT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004233; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonyl compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108356.txt b/BAFG/MSBNK-BAFG-CSL2311108356.txt index 480666cc789..59a083df032 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108356.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108356.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)CCNC(=O)C1=C(C=CC(=C1)S(=O)(=O)C)OC CH$IUPAC: InChI=1S/C15H24N2O4S/c1-5-17(6-2)10-9-16-15(18)13-11-12(22(4,19)20)7-8-14(13)21-3/h7-8,11H,5-6,9-10H2,1-4H3,(H,16,18) CH$LINK: CAS 51012-32-9 CH$LINK: INCHIKEY JTVPZMFULRWINT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004233; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonyl compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108357.txt b/BAFG/MSBNK-BAFG-CSL2311108357.txt index 0951ff5d640..5f2877b107d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108357.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108357.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)CCNC(=O)C1=C(C=CC(=C1)S(=O)(=O)C)OC CH$IUPAC: InChI=1S/C15H24N2O4S/c1-5-17(6-2)10-9-16-15(18)13-11-12(22(4,19)20)7-8-14(13)21-3/h7-8,11H,5-6,9-10H2,1-4H3,(H,16,18) CH$LINK: CAS 51012-32-9 CH$LINK: INCHIKEY JTVPZMFULRWINT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004233; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonyl compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108358.txt b/BAFG/MSBNK-BAFG-CSL2311108358.txt index d3750d8ec30..b23a1406f79 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108358.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108358.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)CCNC(=O)C1=C(C=CC(=C1)S(=O)(=O)C)OC CH$IUPAC: InChI=1S/C15H24N2O4S/c1-5-17(6-2)10-9-16-15(18)13-11-12(22(4,19)20)7-8-14(13)21-3/h7-8,11H,5-6,9-10H2,1-4H3,(H,16,18) CH$LINK: CAS 51012-32-9 CH$LINK: INCHIKEY JTVPZMFULRWINT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004233; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonyl compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108359.txt b/BAFG/MSBNK-BAFG-CSL2311108359.txt index 9da1c97d892..b3c93a9d869 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108359.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108359.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)CCNC(=O)C1=C(C=CC(=C1)S(=O)(=O)C)OC CH$IUPAC: InChI=1S/C15H24N2O4S/c1-5-17(6-2)10-9-16-15(18)13-11-12(22(4,19)20)7-8-14(13)21-3/h7-8,11H,5-6,9-10H2,1-4H3,(H,16,18) CH$LINK: CAS 51012-32-9 CH$LINK: INCHIKEY JTVPZMFULRWINT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004233; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonyl compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108360.txt b/BAFG/MSBNK-BAFG-CSL2311108360.txt index f314c397d99..36374e99528 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108360.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108360.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)CCNC(=O)C1=C(C=CC(=C1)S(=O)(=O)C)OC CH$IUPAC: InChI=1S/C15H24N2O4S/c1-5-17(6-2)10-9-16-15(18)13-11-12(22(4,19)20)7-8-14(13)21-3/h7-8,11H,5-6,9-10H2,1-4H3,(H,16,18) CH$LINK: CAS 51012-32-9 CH$LINK: INCHIKEY JTVPZMFULRWINT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004233; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonyl compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108361.txt b/BAFG/MSBNK-BAFG-CSL2311108361.txt index 935ea7e007b..464615d074a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108361.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108361.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)CCNC(=O)C1=C(C=CC(=C1)S(=O)(=O)C)OC CH$IUPAC: InChI=1S/C15H24N2O4S/c1-5-17(6-2)10-9-16-15(18)13-11-12(22(4,19)20)7-8-14(13)21-3/h7-8,11H,5-6,9-10H2,1-4H3,(H,16,18) CH$LINK: CAS 51012-32-9 CH$LINK: INCHIKEY JTVPZMFULRWINT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004233; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonyl compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108362.txt b/BAFG/MSBNK-BAFG-CSL2311108362.txt index 46e7d755d70..542916690cb 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108362.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108362.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)CCNC(=O)C1=C(C=CC(=C1)S(=O)(=O)C)OC CH$IUPAC: InChI=1S/C15H24N2O4S/c1-5-17(6-2)10-9-16-15(18)13-11-12(22(4,19)20)7-8-14(13)21-3/h7-8,11H,5-6,9-10H2,1-4H3,(H,16,18) CH$LINK: CAS 51012-32-9 CH$LINK: INCHIKEY JTVPZMFULRWINT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004233; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonyl compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108363.txt b/BAFG/MSBNK-BAFG-CSL2311108363.txt index 5d873dea534..5a37e71f888 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108363.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108363.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)CCNC(=O)C1=C(C=CC(=C1)S(=O)(=O)C)OC CH$IUPAC: InChI=1S/C15H24N2O4S/c1-5-17(6-2)10-9-16-15(18)13-11-12(22(4,19)20)7-8-14(13)21-3/h7-8,11H,5-6,9-10H2,1-4H3,(H,16,18) CH$LINK: CAS 51012-32-9 CH$LINK: INCHIKEY JTVPZMFULRWINT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004233; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonyl compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108364.txt b/BAFG/MSBNK-BAFG-CSL2311108364.txt index cc80d7d9190..212757f33a9 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108364.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108364.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)CCNC(=O)C1=C(C=CC(=C1)S(=O)(=O)C)OC CH$IUPAC: InChI=1S/C15H24N2O4S/c1-5-17(6-2)10-9-16-15(18)13-11-12(22(4,19)20)7-8-14(13)21-3/h7-8,11H,5-6,9-10H2,1-4H3,(H,16,18) CH$LINK: CAS 51012-32-9 CH$LINK: INCHIKEY JTVPZMFULRWINT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004233; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonyl compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108365.txt b/BAFG/MSBNK-BAFG-CSL2311108365.txt index e9fdf08071a..856e1df516e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108365.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108365.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)CCNC(=O)C1=C(C=CC(=C1)S(=O)(=O)C)OC CH$IUPAC: InChI=1S/C15H24N2O4S/c1-5-17(6-2)10-9-16-15(18)13-11-12(22(4,19)20)7-8-14(13)21-3/h7-8,11H,5-6,9-10H2,1-4H3,(H,16,18) CH$LINK: CAS 51012-32-9 CH$LINK: INCHIKEY JTVPZMFULRWINT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004233; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonyl compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108366.txt b/BAFG/MSBNK-BAFG-CSL2311108366.txt index 9fee2b9caf3..5e23f95c13b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108366.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108366.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)CCNC(=O)C1=C(C=CC(=C1)S(=O)(=O)C)OC CH$IUPAC: InChI=1S/C15H24N2O4S/c1-5-17(6-2)10-9-16-15(18)13-11-12(22(4,19)20)7-8-14(13)21-3/h7-8,11H,5-6,9-10H2,1-4H3,(H,16,18) CH$LINK: CAS 51012-32-9 CH$LINK: INCHIKEY JTVPZMFULRWINT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004233; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonyl compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108367.txt b/BAFG/MSBNK-BAFG-CSL2311108367.txt index a29ed1da553..02ef60e4ab9 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108367.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108367.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)CCNC(=O)C1=C(C=CC(=C1)S(=O)(=O)C)OC CH$IUPAC: InChI=1S/C15H24N2O4S/c1-5-17(6-2)10-9-16-15(18)13-11-12(22(4,19)20)7-8-14(13)21-3/h7-8,11H,5-6,9-10H2,1-4H3,(H,16,18) CH$LINK: CAS 51012-32-9 CH$LINK: INCHIKEY JTVPZMFULRWINT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004233; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonyl compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108368.txt b/BAFG/MSBNK-BAFG-CSL2311108368.txt index d1ca788a2a4..e2819de01fd 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108368.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108368.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)CCNC(=O)C1=C(C=CC(=C1)S(=O)(=O)C)OC CH$IUPAC: InChI=1S/C15H24N2O4S/c1-5-17(6-2)10-9-16-15(18)13-11-12(22(4,19)20)7-8-14(13)21-3/h7-8,11H,5-6,9-10H2,1-4H3,(H,16,18) CH$LINK: CAS 51012-32-9 CH$LINK: INCHIKEY JTVPZMFULRWINT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004233; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonyl compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108369.txt b/BAFG/MSBNK-BAFG-CSL2311108369.txt index 70cca7a97e2..07f3a05c9d5 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108369.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108369.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)CCNC(=O)C1=C(C=CC(=C1)S(=O)(=O)C)OC CH$IUPAC: InChI=1S/C15H24N2O4S/c1-5-17(6-2)10-9-16-15(18)13-11-12(22(4,19)20)7-8-14(13)21-3/h7-8,11H,5-6,9-10H2,1-4H3,(H,16,18) CH$LINK: CAS 51012-32-9 CH$LINK: INCHIKEY JTVPZMFULRWINT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004233; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonyl compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108370.txt b/BAFG/MSBNK-BAFG-CSL2311108370.txt index 222e55eb026..f3e8e93b018 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108370.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108370.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)CCNC(=O)C1=C(C=CC(=C1)S(=O)(=O)C)OC CH$IUPAC: InChI=1S/C15H24N2O4S/c1-5-17(6-2)10-9-16-15(18)13-11-12(22(4,19)20)7-8-14(13)21-3/h7-8,11H,5-6,9-10H2,1-4H3,(H,16,18) CH$LINK: CAS 51012-32-9 CH$LINK: INCHIKEY JTVPZMFULRWINT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004233; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonyl compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108371.txt b/BAFG/MSBNK-BAFG-CSL2311108371.txt index 5a963228540..90e418f8b87 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108371.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108371.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CCNC(C1)CNC(=O)C2=C(C=CC(=C2)O)OCC(F)(F)F CH$IUPAC: InChI=1S/C15H19F3N2O3/c16-15(17,18)9-23-13-5-4-11(21)7-12(13)14(22)20-8-10-3-1-2-6-19-10/h4-5,7,10,19,21H,1-3,6,8-9H2,(H,20,22) CH$LINK: CAS 83526-33-4 CH$LINK: INCHIKEY FVJPPEWHZCSTAC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108372.txt b/BAFG/MSBNK-BAFG-CSL2311108372.txt index 215997c7d0b..28f5835be59 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108372.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108372.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CCNC(C1)CNC(=O)C2=C(C=CC(=C2)O)OCC(F)(F)F CH$IUPAC: InChI=1S/C15H19F3N2O3/c16-15(17,18)9-23-13-5-4-11(21)7-12(13)14(22)20-8-10-3-1-2-6-19-10/h4-5,7,10,19,21H,1-3,6,8-9H2,(H,20,22) CH$LINK: CAS 83526-33-4 CH$LINK: INCHIKEY FVJPPEWHZCSTAC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108373.txt b/BAFG/MSBNK-BAFG-CSL2311108373.txt index c2aa3460527..cc18f877924 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108373.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108373.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CCNC(C1)CNC(=O)C2=C(C=CC(=C2)O)OCC(F)(F)F CH$IUPAC: InChI=1S/C15H19F3N2O3/c16-15(17,18)9-23-13-5-4-11(21)7-12(13)14(22)20-8-10-3-1-2-6-19-10/h4-5,7,10,19,21H,1-3,6,8-9H2,(H,20,22) CH$LINK: CAS 83526-33-4 CH$LINK: INCHIKEY FVJPPEWHZCSTAC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108374.txt b/BAFG/MSBNK-BAFG-CSL2311108374.txt index a3c45e5d123..b8a88270143 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108374.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108374.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CCNC(C1)CNC(=O)C2=C(C=CC(=C2)O)OCC(F)(F)F CH$IUPAC: InChI=1S/C15H19F3N2O3/c16-15(17,18)9-23-13-5-4-11(21)7-12(13)14(22)20-8-10-3-1-2-6-19-10/h4-5,7,10,19,21H,1-3,6,8-9H2,(H,20,22) CH$LINK: CAS 83526-33-4 CH$LINK: INCHIKEY FVJPPEWHZCSTAC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108375.txt b/BAFG/MSBNK-BAFG-CSL2311108375.txt index 3f9fbb40630..87416b9b575 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108375.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108375.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CCNC(C1)CNC(=O)C2=C(C=CC(=C2)O)OCC(F)(F)F CH$IUPAC: InChI=1S/C15H19F3N2O3/c16-15(17,18)9-23-13-5-4-11(21)7-12(13)14(22)20-8-10-3-1-2-6-19-10/h4-5,7,10,19,21H,1-3,6,8-9H2,(H,20,22) CH$LINK: CAS 83526-33-4 CH$LINK: INCHIKEY FVJPPEWHZCSTAC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108376.txt b/BAFG/MSBNK-BAFG-CSL2311108376.txt index 2b7199b7c5d..7196fa9038f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108376.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108376.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CCNC(C1)CNC(=O)C2=C(C=CC(=C2)O)OCC(F)(F)F CH$IUPAC: InChI=1S/C15H19F3N2O3/c16-15(17,18)9-23-13-5-4-11(21)7-12(13)14(22)20-8-10-3-1-2-6-19-10/h4-5,7,10,19,21H,1-3,6,8-9H2,(H,20,22) CH$LINK: CAS 83526-33-4 CH$LINK: INCHIKEY FVJPPEWHZCSTAC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108377.txt b/BAFG/MSBNK-BAFG-CSL2311108377.txt index a18e9565d3d..e65db3749ae 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108377.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108377.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CCNC(C1)CNC(=O)C2=C(C=CC(=C2)O)OCC(F)(F)F CH$IUPAC: InChI=1S/C15H19F3N2O3/c16-15(17,18)9-23-13-5-4-11(21)7-12(13)14(22)20-8-10-3-1-2-6-19-10/h4-5,7,10,19,21H,1-3,6,8-9H2,(H,20,22) CH$LINK: CAS 83526-33-4 CH$LINK: INCHIKEY FVJPPEWHZCSTAC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108378.txt b/BAFG/MSBNK-BAFG-CSL2311108378.txt index 6ea296ed216..2e828234d0d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108378.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108378.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CCNC(C1)CNC(=O)C2=C(C=CC(=C2)O)OCC(F)(F)F CH$IUPAC: InChI=1S/C15H19F3N2O3/c16-15(17,18)9-23-13-5-4-11(21)7-12(13)14(22)20-8-10-3-1-2-6-19-10/h4-5,7,10,19,21H,1-3,6,8-9H2,(H,20,22) CH$LINK: CAS 83526-33-4 CH$LINK: INCHIKEY FVJPPEWHZCSTAC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108379.txt b/BAFG/MSBNK-BAFG-CSL2311108379.txt index e7958360489..875e62c2bc1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108379.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108379.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CCNC(C1)CNC(=O)C2=C(C=CC(=C2)O)OCC(F)(F)F CH$IUPAC: InChI=1S/C15H19F3N2O3/c16-15(17,18)9-23-13-5-4-11(21)7-12(13)14(22)20-8-10-3-1-2-6-19-10/h4-5,7,10,19,21H,1-3,6,8-9H2,(H,20,22) CH$LINK: CAS 83526-33-4 CH$LINK: INCHIKEY FVJPPEWHZCSTAC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108380.txt b/BAFG/MSBNK-BAFG-CSL2311108380.txt index 1b0efadd34b..bd47d3540f2 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108380.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108380.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CCNC(C1)CNC(=O)C2=C(C=CC(=C2)O)OCC(F)(F)F CH$IUPAC: InChI=1S/C15H19F3N2O3/c16-15(17,18)9-23-13-5-4-11(21)7-12(13)14(22)20-8-10-3-1-2-6-19-10/h4-5,7,10,19,21H,1-3,6,8-9H2,(H,20,22) CH$LINK: CAS 83526-33-4 CH$LINK: INCHIKEY FVJPPEWHZCSTAC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108381.txt b/BAFG/MSBNK-BAFG-CSL2311108381.txt index 766c005544b..c40ca5a2280 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108381.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108381.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CCNC(C1)CNC(=O)C2=C(C=CC(=C2)O)OCC(F)(F)F CH$IUPAC: InChI=1S/C15H19F3N2O3/c16-15(17,18)9-23-13-5-4-11(21)7-12(13)14(22)20-8-10-3-1-2-6-19-10/h4-5,7,10,19,21H,1-3,6,8-9H2,(H,20,22) CH$LINK: CAS 83526-33-4 CH$LINK: INCHIKEY FVJPPEWHZCSTAC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108382.txt b/BAFG/MSBNK-BAFG-CSL2311108382.txt index d35562fd915..137eab1a122 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108382.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108382.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CCNC(C1)CNC(=O)C2=C(C=CC(=C2)O)OCC(F)(F)F CH$IUPAC: InChI=1S/C15H19F3N2O3/c16-15(17,18)9-23-13-5-4-11(21)7-12(13)14(22)20-8-10-3-1-2-6-19-10/h4-5,7,10,19,21H,1-3,6,8-9H2,(H,20,22) CH$LINK: CAS 83526-33-4 CH$LINK: INCHIKEY FVJPPEWHZCSTAC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108383.txt b/BAFG/MSBNK-BAFG-CSL2311108383.txt index 2f180fa3609..62d51fa54bb 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108383.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108383.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CCNC(C1)CNC(=O)C2=C(C=CC(=C2)O)OCC(F)(F)F CH$IUPAC: InChI=1S/C15H19F3N2O3/c16-15(17,18)9-23-13-5-4-11(21)7-12(13)14(22)20-8-10-3-1-2-6-19-10/h4-5,7,10,19,21H,1-3,6,8-9H2,(H,20,22) CH$LINK: CAS 83526-33-4 CH$LINK: INCHIKEY FVJPPEWHZCSTAC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108384.txt b/BAFG/MSBNK-BAFG-CSL2311108384.txt index ec493493279..716d59b3f3c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108384.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108384.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CCNC(C1)CNC(=O)C2=C(C=CC(=C2)O)OCC(F)(F)F CH$IUPAC: InChI=1S/C15H19F3N2O3/c16-15(17,18)9-23-13-5-4-11(21)7-12(13)14(22)20-8-10-3-1-2-6-19-10/h4-5,7,10,19,21H,1-3,6,8-9H2,(H,20,22) CH$LINK: CAS 83526-33-4 CH$LINK: INCHIKEY FVJPPEWHZCSTAC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108385.txt b/BAFG/MSBNK-BAFG-CSL2311108385.txt index d9617fde787..c532b8d85b9 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108385.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108385.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CCNC(C1)CNC(=O)C2=C(C=CC(=C2)O)OCC(F)(F)F CH$IUPAC: InChI=1S/C15H19F3N2O3/c16-15(17,18)9-23-13-5-4-11(21)7-12(13)14(22)20-8-10-3-1-2-6-19-10/h4-5,7,10,19,21H,1-3,6,8-9H2,(H,20,22) CH$LINK: CAS 83526-33-4 CH$LINK: INCHIKEY FVJPPEWHZCSTAC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108386.txt b/BAFG/MSBNK-BAFG-CSL2311108386.txt index 6d18d7aadb2..3203327f9ca 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108386.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108386.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CCNC(C1)CNC(=O)C2=C(C=CC(=C2)O)OCC(F)(F)F CH$IUPAC: InChI=1S/C15H19F3N2O3/c16-15(17,18)9-23-13-5-4-11(21)7-12(13)14(22)20-8-10-3-1-2-6-19-10/h4-5,7,10,19,21H,1-3,6,8-9H2,(H,20,22) CH$LINK: CAS 83526-33-4 CH$LINK: INCHIKEY FVJPPEWHZCSTAC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108387.txt b/BAFG/MSBNK-BAFG-CSL2311108387.txt index 5c6e2817936..d5502d384f1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108387.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108387.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(CC(CC(N1)(C)C)OC(=O)CCCCCCCCC(=O)OC2CC(NC(C2)(C)C)(C)C)C CH$IUPAC: InChI=1S/C28H52N2O4/c1-25(2)17-21(18-26(3,4)29-25)33-23(31)15-13-11-9-10-12-14-16-24(32)34-22-19-27(5,6)30-28(7,8)20-22/h21-22,29-30H,9-20H2,1-8H3 CH$LINK: CAS 52829-07-9 CH$LINK: INCHIKEY XITRBUPOXXBIJN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000324; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108388.txt b/BAFG/MSBNK-BAFG-CSL2311108388.txt index 1da46f766b7..d049e196996 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108388.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108388.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(CC(CC(N1)(C)C)OC(=O)CCCCCCCCC(=O)OC2CC(NC(C2)(C)C)(C)C)C CH$IUPAC: InChI=1S/C28H52N2O4/c1-25(2)17-21(18-26(3,4)29-25)33-23(31)15-13-11-9-10-12-14-16-24(32)34-22-19-27(5,6)30-28(7,8)20-22/h21-22,29-30H,9-20H2,1-8H3 CH$LINK: CAS 52829-07-9 CH$LINK: INCHIKEY XITRBUPOXXBIJN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000324; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108389.txt b/BAFG/MSBNK-BAFG-CSL2311108389.txt index a257f2696c8..a532502ed82 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108389.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108389.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(CC(CC(N1)(C)C)OC(=O)CCCCCCCCC(=O)OC2CC(NC(C2)(C)C)(C)C)C CH$IUPAC: InChI=1S/C28H52N2O4/c1-25(2)17-21(18-26(3,4)29-25)33-23(31)15-13-11-9-10-12-14-16-24(32)34-22-19-27(5,6)30-28(7,8)20-22/h21-22,29-30H,9-20H2,1-8H3 CH$LINK: CAS 52829-07-9 CH$LINK: INCHIKEY XITRBUPOXXBIJN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000324; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108390.txt b/BAFG/MSBNK-BAFG-CSL2311108390.txt index c2b0c4e39df..04a5e066f10 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108390.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108390.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(CC(CC(N1)(C)C)OC(=O)CCCCCCCCC(=O)OC2CC(NC(C2)(C)C)(C)C)C CH$IUPAC: InChI=1S/C28H52N2O4/c1-25(2)17-21(18-26(3,4)29-25)33-23(31)15-13-11-9-10-12-14-16-24(32)34-22-19-27(5,6)30-28(7,8)20-22/h21-22,29-30H,9-20H2,1-8H3 CH$LINK: CAS 52829-07-9 CH$LINK: INCHIKEY XITRBUPOXXBIJN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000324; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108391.txt b/BAFG/MSBNK-BAFG-CSL2311108391.txt index d3b7b8b897f..22f0baac07c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108391.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108391.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(CC(CC(N1)(C)C)OC(=O)CCCCCCCCC(=O)OC2CC(NC(C2)(C)C)(C)C)C CH$IUPAC: InChI=1S/C28H52N2O4/c1-25(2)17-21(18-26(3,4)29-25)33-23(31)15-13-11-9-10-12-14-16-24(32)34-22-19-27(5,6)30-28(7,8)20-22/h21-22,29-30H,9-20H2,1-8H3 CH$LINK: CAS 52829-07-9 CH$LINK: INCHIKEY XITRBUPOXXBIJN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000324; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108392.txt b/BAFG/MSBNK-BAFG-CSL2311108392.txt index 48c146b83b7..23526dff830 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108392.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108392.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(CC(CC(N1)(C)C)OC(=O)CCCCCCCCC(=O)OC2CC(NC(C2)(C)C)(C)C)C CH$IUPAC: InChI=1S/C28H52N2O4/c1-25(2)17-21(18-26(3,4)29-25)33-23(31)15-13-11-9-10-12-14-16-24(32)34-22-19-27(5,6)30-28(7,8)20-22/h21-22,29-30H,9-20H2,1-8H3 CH$LINK: CAS 52829-07-9 CH$LINK: INCHIKEY XITRBUPOXXBIJN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000324; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108393.txt b/BAFG/MSBNK-BAFG-CSL2311108393.txt index 6050fc9735e..5d9509fdf47 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108393.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108393.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(CC(CC(N1)(C)C)OC(=O)CCCCCCCCC(=O)OC2CC(NC(C2)(C)C)(C)C)C CH$IUPAC: InChI=1S/C28H52N2O4/c1-25(2)17-21(18-26(3,4)29-25)33-23(31)15-13-11-9-10-12-14-16-24(32)34-22-19-27(5,6)30-28(7,8)20-22/h21-22,29-30H,9-20H2,1-8H3 CH$LINK: CAS 52829-07-9 CH$LINK: INCHIKEY XITRBUPOXXBIJN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000324; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108394.txt b/BAFG/MSBNK-BAFG-CSL2311108394.txt index da3529375dd..d6cc40af327 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108394.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108394.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(CC(CC(N1)(C)C)OC(=O)CCCCCCCCC(=O)OC2CC(NC(C2)(C)C)(C)C)C CH$IUPAC: InChI=1S/C28H52N2O4/c1-25(2)17-21(18-26(3,4)29-25)33-23(31)15-13-11-9-10-12-14-16-24(32)34-22-19-27(5,6)30-28(7,8)20-22/h21-22,29-30H,9-20H2,1-8H3 CH$LINK: CAS 52829-07-9 CH$LINK: INCHIKEY XITRBUPOXXBIJN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000324; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108395.txt b/BAFG/MSBNK-BAFG-CSL2311108395.txt index ced0cd71fe7..7d0b646bcb0 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108395.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108395.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(CC(CC(N1)(C)C)OC(=O)CCCCCCCCC(=O)OC2CC(NC(C2)(C)C)(C)C)C CH$IUPAC: InChI=1S/C28H52N2O4/c1-25(2)17-21(18-26(3,4)29-25)33-23(31)15-13-11-9-10-12-14-16-24(32)34-22-19-27(5,6)30-28(7,8)20-22/h21-22,29-30H,9-20H2,1-8H3 CH$LINK: CAS 52829-07-9 CH$LINK: INCHIKEY XITRBUPOXXBIJN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000324; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108396.txt b/BAFG/MSBNK-BAFG-CSL2311108396.txt index a832f09875b..0d19cbcfec3 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108396.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108396.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(CC(CC(N1)(C)C)OC(=O)CCCCCCCCC(=O)OC2CC(NC(C2)(C)C)(C)C)C CH$IUPAC: InChI=1S/C28H52N2O4/c1-25(2)17-21(18-26(3,4)29-25)33-23(31)15-13-11-9-10-12-14-16-24(32)34-22-19-27(5,6)30-28(7,8)20-22/h21-22,29-30H,9-20H2,1-8H3 CH$LINK: CAS 52829-07-9 CH$LINK: INCHIKEY XITRBUPOXXBIJN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000324; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108397.txt b/BAFG/MSBNK-BAFG-CSL2311108397.txt index d22fc6b83ad..7a0ea077537 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108397.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108397.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(CC(CC(N1)(C)C)OC(=O)CCCCCCCCC(=O)OC2CC(NC(C2)(C)C)(C)C)C CH$IUPAC: InChI=1S/C28H52N2O4/c1-25(2)17-21(18-26(3,4)29-25)33-23(31)15-13-11-9-10-12-14-16-24(32)34-22-19-27(5,6)30-28(7,8)20-22/h21-22,29-30H,9-20H2,1-8H3 CH$LINK: CAS 52829-07-9 CH$LINK: INCHIKEY XITRBUPOXXBIJN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000324; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108398.txt b/BAFG/MSBNK-BAFG-CSL2311108398.txt index aae636c6065..c4bda261a57 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108398.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108398.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(CC(CC(N1)(C)C)OC(=O)CCCCCCCCC(=O)OC2CC(NC(C2)(C)C)(C)C)C CH$IUPAC: InChI=1S/C28H52N2O4/c1-25(2)17-21(18-26(3,4)29-25)33-23(31)15-13-11-9-10-12-14-16-24(32)34-22-19-27(5,6)30-28(7,8)20-22/h21-22,29-30H,9-20H2,1-8H3 CH$LINK: CAS 52829-07-9 CH$LINK: INCHIKEY XITRBUPOXXBIJN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000324; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108399.txt b/BAFG/MSBNK-BAFG-CSL2311108399.txt index 75645f621bf..cc0f6b9ab8a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108399.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108399.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(CC(CC(N1)(C)C)OC(=O)CCCCCCCCC(=O)OC2CC(NC(C2)(C)C)(C)C)C CH$IUPAC: InChI=1S/C28H52N2O4/c1-25(2)17-21(18-26(3,4)29-25)33-23(31)15-13-11-9-10-12-14-16-24(32)34-22-19-27(5,6)30-28(7,8)20-22/h21-22,29-30H,9-20H2,1-8H3 CH$LINK: CAS 52829-07-9 CH$LINK: INCHIKEY XITRBUPOXXBIJN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000324; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108400.txt b/BAFG/MSBNK-BAFG-CSL2311108400.txt index 8b39e20d0e8..4ee0517b805 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108400.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108400.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(CC(CC(N1)(C)C)OC(=O)CCCCCCCCC(=O)OC2CC(NC(C2)(C)C)(C)C)C CH$IUPAC: InChI=1S/C28H52N2O4/c1-25(2)17-21(18-26(3,4)29-25)33-23(31)15-13-11-9-10-12-14-16-24(32)34-22-19-27(5,6)30-28(7,8)20-22/h21-22,29-30H,9-20H2,1-8H3 CH$LINK: CAS 52829-07-9 CH$LINK: INCHIKEY XITRBUPOXXBIJN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000324; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108401.txt b/BAFG/MSBNK-BAFG-CSL2311108401.txt index 10d6a572712..9623904936d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108401.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108401.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(CC(CC(N1)(C)C)OC(=O)CCCCCCCCC(=O)OC2CC(NC(C2)(C)C)(C)C)C CH$IUPAC: InChI=1S/C28H52N2O4/c1-25(2)17-21(18-26(3,4)29-25)33-23(31)15-13-11-9-10-12-14-16-24(32)34-22-19-27(5,6)30-28(7,8)20-22/h21-22,29-30H,9-20H2,1-8H3 CH$LINK: CAS 52829-07-9 CH$LINK: INCHIKEY XITRBUPOXXBIJN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000324; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108402.txt b/BAFG/MSBNK-BAFG-CSL2311108402.txt index 757eb178e51..4fccaf6c6bd 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108402.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108402.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(CC(CC(N1)(C)C)OC(=O)CCCCCCCCC(=O)OC2CC(NC(C2)(C)C)(C)C)C CH$IUPAC: InChI=1S/C28H52N2O4/c1-25(2)17-21(18-26(3,4)29-25)33-23(31)15-13-11-9-10-12-14-16-24(32)34-22-19-27(5,6)30-28(7,8)20-22/h21-22,29-30H,9-20H2,1-8H3 CH$LINK: CAS 52829-07-9 CH$LINK: INCHIKEY XITRBUPOXXBIJN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000324; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108403.txt b/BAFG/MSBNK-BAFG-CSL2311108403.txt index 8ce34e229d1..fcb67cce992 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108403.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108403.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(ON=C1C)NS(=O)(=O)C2=CC=C(C=C2)N CH$IUPAC: InChI=1S/C11H13N3O3S/c1-7-8(2)13-17-11(7)14-18(15,16)10-5-3-9(12)4-6-10/h3-6,14H,12H2,1-2H3 CH$LINK: CAS 127-69-5 CH$LINK: INCHIKEY NHUHCSRWZMLRLA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108404.txt b/BAFG/MSBNK-BAFG-CSL2311108404.txt index e8810b9ba12..1b5859f9927 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108404.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108404.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(ON=C1C)NS(=O)(=O)C2=CC=C(C=C2)N CH$IUPAC: InChI=1S/C11H13N3O3S/c1-7-8(2)13-17-11(7)14-18(15,16)10-5-3-9(12)4-6-10/h3-6,14H,12H2,1-2H3 CH$LINK: CAS 127-69-5 CH$LINK: INCHIKEY NHUHCSRWZMLRLA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108405.txt b/BAFG/MSBNK-BAFG-CSL2311108405.txt index bebcfb870af..6914725611e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108405.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108405.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(ON=C1C)NS(=O)(=O)C2=CC=C(C=C2)N CH$IUPAC: InChI=1S/C11H13N3O3S/c1-7-8(2)13-17-11(7)14-18(15,16)10-5-3-9(12)4-6-10/h3-6,14H,12H2,1-2H3 CH$LINK: CAS 127-69-5 CH$LINK: INCHIKEY NHUHCSRWZMLRLA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108406.txt b/BAFG/MSBNK-BAFG-CSL2311108406.txt index 0bb8ff92c92..4c5a5c5739c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108406.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108406.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(ON=C1C)NS(=O)(=O)C2=CC=C(C=C2)N CH$IUPAC: InChI=1S/C11H13N3O3S/c1-7-8(2)13-17-11(7)14-18(15,16)10-5-3-9(12)4-6-10/h3-6,14H,12H2,1-2H3 CH$LINK: CAS 127-69-5 CH$LINK: INCHIKEY NHUHCSRWZMLRLA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108407.txt b/BAFG/MSBNK-BAFG-CSL2311108407.txt index 2e5ef501e9c..647a66e65f8 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108407.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108407.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(ON=C1C)NS(=O)(=O)C2=CC=C(C=C2)N CH$IUPAC: InChI=1S/C11H13N3O3S/c1-7-8(2)13-17-11(7)14-18(15,16)10-5-3-9(12)4-6-10/h3-6,14H,12H2,1-2H3 CH$LINK: CAS 127-69-5 CH$LINK: INCHIKEY NHUHCSRWZMLRLA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108408.txt b/BAFG/MSBNK-BAFG-CSL2311108408.txt index 58c65498736..d6a6fc67936 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108408.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108408.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(ON=C1C)NS(=O)(=O)C2=CC=C(C=C2)N CH$IUPAC: InChI=1S/C11H13N3O3S/c1-7-8(2)13-17-11(7)14-18(15,16)10-5-3-9(12)4-6-10/h3-6,14H,12H2,1-2H3 CH$LINK: CAS 127-69-5 CH$LINK: INCHIKEY NHUHCSRWZMLRLA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108409.txt b/BAFG/MSBNK-BAFG-CSL2311108409.txt index 55f72869c26..ccc3d060fc1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108409.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108409.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(ON=C1C)NS(=O)(=O)C2=CC=C(C=C2)N CH$IUPAC: InChI=1S/C11H13N3O3S/c1-7-8(2)13-17-11(7)14-18(15,16)10-5-3-9(12)4-6-10/h3-6,14H,12H2,1-2H3 CH$LINK: CAS 127-69-5 CH$LINK: INCHIKEY NHUHCSRWZMLRLA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108410.txt b/BAFG/MSBNK-BAFG-CSL2311108410.txt index 405f26b4718..42f6be2685a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108410.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108410.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(ON=C1C)NS(=O)(=O)C2=CC=C(C=C2)N CH$IUPAC: InChI=1S/C11H13N3O3S/c1-7-8(2)13-17-11(7)14-18(15,16)10-5-3-9(12)4-6-10/h3-6,14H,12H2,1-2H3 CH$LINK: CAS 127-69-5 CH$LINK: INCHIKEY NHUHCSRWZMLRLA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108411.txt b/BAFG/MSBNK-BAFG-CSL2311108411.txt index 66da0cc382b..e888874e2f7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108411.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108411.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(ON=C1C)NS(=O)(=O)C2=CC=C(C=C2)N CH$IUPAC: InChI=1S/C11H13N3O3S/c1-7-8(2)13-17-11(7)14-18(15,16)10-5-3-9(12)4-6-10/h3-6,14H,12H2,1-2H3 CH$LINK: CAS 127-69-5 CH$LINK: INCHIKEY NHUHCSRWZMLRLA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108412.txt b/BAFG/MSBNK-BAFG-CSL2311108412.txt index bfc8f326ae5..a25bbfd8082 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108412.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108412.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(ON=C1C)NS(=O)(=O)C2=CC=C(C=C2)N CH$IUPAC: InChI=1S/C11H13N3O3S/c1-7-8(2)13-17-11(7)14-18(15,16)10-5-3-9(12)4-6-10/h3-6,14H,12H2,1-2H3 CH$LINK: CAS 127-69-5 CH$LINK: INCHIKEY NHUHCSRWZMLRLA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108413.txt b/BAFG/MSBNK-BAFG-CSL2311108413.txt index 13f18611fe4..ffa734ee091 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108413.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108413.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(ON=C1C)NS(=O)(=O)C2=CC=C(C=C2)N CH$IUPAC: InChI=1S/C11H13N3O3S/c1-7-8(2)13-17-11(7)14-18(15,16)10-5-3-9(12)4-6-10/h3-6,14H,12H2,1-2H3 CH$LINK: CAS 127-69-5 CH$LINK: INCHIKEY NHUHCSRWZMLRLA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108414.txt b/BAFG/MSBNK-BAFG-CSL2311108414.txt index a920dc12eb5..f4c431d50c2 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108414.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108414.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(ON=C1C)NS(=O)(=O)C2=CC=C(C=C2)N CH$IUPAC: InChI=1S/C11H13N3O3S/c1-7-8(2)13-17-11(7)14-18(15,16)10-5-3-9(12)4-6-10/h3-6,14H,12H2,1-2H3 CH$LINK: CAS 127-69-5 CH$LINK: INCHIKEY NHUHCSRWZMLRLA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108415.txt b/BAFG/MSBNK-BAFG-CSL2311108415.txt index 75490721c4f..d1b969ffdeb 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108415.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108415.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(ON=C1C)NS(=O)(=O)C2=CC=C(C=C2)N CH$IUPAC: InChI=1S/C11H13N3O3S/c1-7-8(2)13-17-11(7)14-18(15,16)10-5-3-9(12)4-6-10/h3-6,14H,12H2,1-2H3 CH$LINK: CAS 127-69-5 CH$LINK: INCHIKEY NHUHCSRWZMLRLA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108416.txt b/BAFG/MSBNK-BAFG-CSL2311108416.txt index c290ae3fda6..48059eb644f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108416.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108416.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(ON=C1C)NS(=O)(=O)C2=CC=C(C=C2)N CH$IUPAC: InChI=1S/C11H13N3O3S/c1-7-8(2)13-17-11(7)14-18(15,16)10-5-3-9(12)4-6-10/h3-6,14H,12H2,1-2H3 CH$LINK: CAS 127-69-5 CH$LINK: INCHIKEY NHUHCSRWZMLRLA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108417.txt b/BAFG/MSBNK-BAFG-CSL2311108417.txt index fd1c3e04b36..8b571fd745f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108417.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108417.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(ON=C1C)NS(=O)(=O)C2=CC=C(C=C2)N CH$IUPAC: InChI=1S/C11H13N3O3S/c1-7-8(2)13-17-11(7)14-18(15,16)10-5-3-9(12)4-6-10/h3-6,14H,12H2,1-2H3 CH$LINK: CAS 127-69-5 CH$LINK: INCHIKEY NHUHCSRWZMLRLA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108418.txt b/BAFG/MSBNK-BAFG-CSL2311108418.txt index 3ab4ac7c5da..03bca375a8e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108418.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108418.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(ON=C1C)NS(=O)(=O)C2=CC=C(C=C2)N CH$IUPAC: InChI=1S/C11H13N3O3S/c1-7-8(2)13-17-11(7)14-18(15,16)10-5-3-9(12)4-6-10/h3-6,14H,12H2,1-2H3 CH$LINK: CAS 127-69-5 CH$LINK: INCHIKEY NHUHCSRWZMLRLA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108419.txt b/BAFG/MSBNK-BAFG-CSL2311108419.txt index 19bd46bd9d0..0402eec0946 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108419.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108419.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)CCNC(=O)C1=C(NC(=C1C)C=C2C3=C(C=CC(=C3)F)NC2=O)C CH$IUPAC: InChI=1S/C22H27FN4O2/c1-5-27(6-2)10-9-24-22(29)20-13(3)19(25-14(20)4)12-17-16-11-15(23)7-8-18(16)26-21(17)28/h7-8,11-12,25H,5-6,9-10H2,1-4H3,(H,24,29)(H,26,28) CH$LINK: CAS 557795-19-4 CH$LINK: INCHIKEY WINHZLLDWRZWRT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001146; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Indolines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108420.txt b/BAFG/MSBNK-BAFG-CSL2311108420.txt index b1263f38b71..5bc8247ed7a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108420.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108420.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)CCNC(=O)C1=C(NC(=C1C)C=C2C3=C(C=CC(=C3)F)NC2=O)C CH$IUPAC: InChI=1S/C22H27FN4O2/c1-5-27(6-2)10-9-24-22(29)20-13(3)19(25-14(20)4)12-17-16-11-15(23)7-8-18(16)26-21(17)28/h7-8,11-12,25H,5-6,9-10H2,1-4H3,(H,24,29)(H,26,28) CH$LINK: CAS 557795-19-4 CH$LINK: INCHIKEY WINHZLLDWRZWRT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001146; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Indolines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108421.txt b/BAFG/MSBNK-BAFG-CSL2311108421.txt index 064dd956f95..79937e2a873 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108421.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108421.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)CCNC(=O)C1=C(NC(=C1C)C=C2C3=C(C=CC(=C3)F)NC2=O)C CH$IUPAC: InChI=1S/C22H27FN4O2/c1-5-27(6-2)10-9-24-22(29)20-13(3)19(25-14(20)4)12-17-16-11-15(23)7-8-18(16)26-21(17)28/h7-8,11-12,25H,5-6,9-10H2,1-4H3,(H,24,29)(H,26,28) CH$LINK: CAS 557795-19-4 CH$LINK: INCHIKEY WINHZLLDWRZWRT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001146; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Indolines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108422.txt b/BAFG/MSBNK-BAFG-CSL2311108422.txt index 92c87203277..75d22164b2c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108422.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108422.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)CCNC(=O)C1=C(NC(=C1C)C=C2C3=C(C=CC(=C3)F)NC2=O)C CH$IUPAC: InChI=1S/C22H27FN4O2/c1-5-27(6-2)10-9-24-22(29)20-13(3)19(25-14(20)4)12-17-16-11-15(23)7-8-18(16)26-21(17)28/h7-8,11-12,25H,5-6,9-10H2,1-4H3,(H,24,29)(H,26,28) CH$LINK: CAS 557795-19-4 CH$LINK: INCHIKEY WINHZLLDWRZWRT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001146; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Indolines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108423.txt b/BAFG/MSBNK-BAFG-CSL2311108423.txt index e7931acccc5..a7ddf206225 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108423.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108423.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)CCNC(=O)C1=C(NC(=C1C)C=C2C3=C(C=CC(=C3)F)NC2=O)C CH$IUPAC: InChI=1S/C22H27FN4O2/c1-5-27(6-2)10-9-24-22(29)20-13(3)19(25-14(20)4)12-17-16-11-15(23)7-8-18(16)26-21(17)28/h7-8,11-12,25H,5-6,9-10H2,1-4H3,(H,24,29)(H,26,28) CH$LINK: CAS 557795-19-4 CH$LINK: INCHIKEY WINHZLLDWRZWRT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001146; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Indolines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108424.txt b/BAFG/MSBNK-BAFG-CSL2311108424.txt index f6d20fee8dd..6fac4684dc0 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108424.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108424.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)CCNC(=O)C1=C(NC(=C1C)C=C2C3=C(C=CC(=C3)F)NC2=O)C CH$IUPAC: InChI=1S/C22H27FN4O2/c1-5-27(6-2)10-9-24-22(29)20-13(3)19(25-14(20)4)12-17-16-11-15(23)7-8-18(16)26-21(17)28/h7-8,11-12,25H,5-6,9-10H2,1-4H3,(H,24,29)(H,26,28) CH$LINK: CAS 557795-19-4 CH$LINK: INCHIKEY WINHZLLDWRZWRT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001146; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Indolines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108425.txt b/BAFG/MSBNK-BAFG-CSL2311108425.txt index a1f218a8029..60c6b4df057 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108425.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108425.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)CCNC(=O)C1=C(NC(=C1C)C=C2C3=C(C=CC(=C3)F)NC2=O)C CH$IUPAC: InChI=1S/C22H27FN4O2/c1-5-27(6-2)10-9-24-22(29)20-13(3)19(25-14(20)4)12-17-16-11-15(23)7-8-18(16)26-21(17)28/h7-8,11-12,25H,5-6,9-10H2,1-4H3,(H,24,29)(H,26,28) CH$LINK: CAS 557795-19-4 CH$LINK: INCHIKEY WINHZLLDWRZWRT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001146; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Indolines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108426.txt b/BAFG/MSBNK-BAFG-CSL2311108426.txt index aa0c10a57be..cabf556fe7e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108426.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108426.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)CCNC(=O)C1=C(NC(=C1C)C=C2C3=C(C=CC(=C3)F)NC2=O)C CH$IUPAC: InChI=1S/C22H27FN4O2/c1-5-27(6-2)10-9-24-22(29)20-13(3)19(25-14(20)4)12-17-16-11-15(23)7-8-18(16)26-21(17)28/h7-8,11-12,25H,5-6,9-10H2,1-4H3,(H,24,29)(H,26,28) CH$LINK: CAS 557795-19-4 CH$LINK: INCHIKEY WINHZLLDWRZWRT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001146; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Indolines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108427.txt b/BAFG/MSBNK-BAFG-CSL2311108427.txt index f550fa5f727..114e0d9078e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108427.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108427.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)CCNC(=O)C1=C(NC(=C1C)C=C2C3=C(C=CC(=C3)F)NC2=O)C CH$IUPAC: InChI=1S/C22H27FN4O2/c1-5-27(6-2)10-9-24-22(29)20-13(3)19(25-14(20)4)12-17-16-11-15(23)7-8-18(16)26-21(17)28/h7-8,11-12,25H,5-6,9-10H2,1-4H3,(H,24,29)(H,26,28) CH$LINK: CAS 557795-19-4 CH$LINK: INCHIKEY WINHZLLDWRZWRT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001146; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Indolines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108428.txt b/BAFG/MSBNK-BAFG-CSL2311108428.txt index 30b6b2c774c..c918c183720 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108428.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108428.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)CCNC(=O)C1=C(NC(=C1C)C=C2C3=C(C=CC(=C3)F)NC2=O)C CH$IUPAC: InChI=1S/C22H27FN4O2/c1-5-27(6-2)10-9-24-22(29)20-13(3)19(25-14(20)4)12-17-16-11-15(23)7-8-18(16)26-21(17)28/h7-8,11-12,25H,5-6,9-10H2,1-4H3,(H,24,29)(H,26,28) CH$LINK: CAS 557795-19-4 CH$LINK: INCHIKEY WINHZLLDWRZWRT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001146; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Indolines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108429.txt b/BAFG/MSBNK-BAFG-CSL2311108429.txt index 3792382b52b..b6e39e31a52 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108429.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108429.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)CCNC(=O)C1=C(NC(=C1C)C=C2C3=C(C=CC(=C3)F)NC2=O)C CH$IUPAC: InChI=1S/C22H27FN4O2/c1-5-27(6-2)10-9-24-22(29)20-13(3)19(25-14(20)4)12-17-16-11-15(23)7-8-18(16)26-21(17)28/h7-8,11-12,25H,5-6,9-10H2,1-4H3,(H,24,29)(H,26,28) CH$LINK: CAS 557795-19-4 CH$LINK: INCHIKEY WINHZLLDWRZWRT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001146; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Indolines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108430.txt b/BAFG/MSBNK-BAFG-CSL2311108430.txt index 97b32b47b62..b107bd20694 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108430.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108430.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)CCNC(=O)C1=C(NC(=C1C)C=C2C3=C(C=CC(=C3)F)NC2=O)C CH$IUPAC: InChI=1S/C22H27FN4O2/c1-5-27(6-2)10-9-24-22(29)20-13(3)19(25-14(20)4)12-17-16-11-15(23)7-8-18(16)26-21(17)28/h7-8,11-12,25H,5-6,9-10H2,1-4H3,(H,24,29)(H,26,28) CH$LINK: CAS 557795-19-4 CH$LINK: INCHIKEY WINHZLLDWRZWRT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001146; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Indolines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108431.txt b/BAFG/MSBNK-BAFG-CSL2311108431.txt index de4890fb1ff..418b286234d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108431.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108431.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)CCNC(=O)C1=C(NC(=C1C)C=C2C3=C(C=CC(=C3)F)NC2=O)C CH$IUPAC: InChI=1S/C22H27FN4O2/c1-5-27(6-2)10-9-24-22(29)20-13(3)19(25-14(20)4)12-17-16-11-15(23)7-8-18(16)26-21(17)28/h7-8,11-12,25H,5-6,9-10H2,1-4H3,(H,24,29)(H,26,28) CH$LINK: CAS 557795-19-4 CH$LINK: INCHIKEY WINHZLLDWRZWRT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001146; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Indolines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108432.txt b/BAFG/MSBNK-BAFG-CSL2311108432.txt index 7b6cc9077ad..2e9ccade0aa 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108432.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108432.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)CCNC(=O)C1=C(NC(=C1C)C=C2C3=C(C=CC(=C3)F)NC2=O)C CH$IUPAC: InChI=1S/C22H27FN4O2/c1-5-27(6-2)10-9-24-22(29)20-13(3)19(25-14(20)4)12-17-16-11-15(23)7-8-18(16)26-21(17)28/h7-8,11-12,25H,5-6,9-10H2,1-4H3,(H,24,29)(H,26,28) CH$LINK: CAS 557795-19-4 CH$LINK: INCHIKEY WINHZLLDWRZWRT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001146; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Indolines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108433.txt b/BAFG/MSBNK-BAFG-CSL2311108433.txt index 06845123bd4..4f124eb70f3 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108433.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108433.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)CCNC(=O)C1=C(NC(=C1C)C=C2C3=C(C=CC(=C3)F)NC2=O)C CH$IUPAC: InChI=1S/C22H27FN4O2/c1-5-27(6-2)10-9-24-22(29)20-13(3)19(25-14(20)4)12-17-16-11-15(23)7-8-18(16)26-21(17)28/h7-8,11-12,25H,5-6,9-10H2,1-4H3,(H,24,29)(H,26,28) CH$LINK: CAS 557795-19-4 CH$LINK: INCHIKEY WINHZLLDWRZWRT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001146; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Indolines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108434.txt b/BAFG/MSBNK-BAFG-CSL2311108434.txt index ff43b36a9fa..c0f10d2a61b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108434.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108434.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)CCNC(=O)C1=C(NC(=C1C)C=C2C3=C(C=CC(=C3)F)NC2=O)C CH$IUPAC: InChI=1S/C22H27FN4O2/c1-5-27(6-2)10-9-24-22(29)20-13(3)19(25-14(20)4)12-17-16-11-15(23)7-8-18(16)26-21(17)28/h7-8,11-12,25H,5-6,9-10H2,1-4H3,(H,24,29)(H,26,28) CH$LINK: CAS 557795-19-4 CH$LINK: INCHIKEY WINHZLLDWRZWRT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001146; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Indolines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108435.txt b/BAFG/MSBNK-BAFG-CSL2311108435.txt index 3ac6d10e5c6..78f57563978 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108435.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108435.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC(=C1C(=O)CC(CC1=O)CC(C)SCC)NOCC CH$IUPAC: InChI=1S/C17H29NO3S/c1-5-8-14(18-21-6-2)17-15(19)10-13(11-16(17)20)9-12(4)22-7-3/h12-13,18H,5-11H2,1-4H3 CH$LINK: CAS 74051-80-2 CH$LINK: INCHIKEY JEFHGYSGNIFAEY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003890; Organic compounds; Organic acids and derivatives; Vinylogous amides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108436.txt b/BAFG/MSBNK-BAFG-CSL2311108436.txt index 7d0329ca16f..89485160dac 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108436.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108436.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC(=C1C(=O)CC(CC1=O)CC(C)SCC)NOCC CH$IUPAC: InChI=1S/C17H29NO3S/c1-5-8-14(18-21-6-2)17-15(19)10-13(11-16(17)20)9-12(4)22-7-3/h12-13,18H,5-11H2,1-4H3 CH$LINK: CAS 74051-80-2 CH$LINK: INCHIKEY JEFHGYSGNIFAEY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003890; Organic compounds; Organic acids and derivatives; Vinylogous amides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108437.txt b/BAFG/MSBNK-BAFG-CSL2311108437.txt index eced041bb50..a96724d282e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108437.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108437.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC(=C1C(=O)CC(CC1=O)CC(C)SCC)NOCC CH$IUPAC: InChI=1S/C17H29NO3S/c1-5-8-14(18-21-6-2)17-15(19)10-13(11-16(17)20)9-12(4)22-7-3/h12-13,18H,5-11H2,1-4H3 CH$LINK: CAS 74051-80-2 CH$LINK: INCHIKEY JEFHGYSGNIFAEY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003890; Organic compounds; Organic acids and derivatives; Vinylogous amides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108438.txt b/BAFG/MSBNK-BAFG-CSL2311108438.txt index 41a0bb2a259..c217342dbd0 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108438.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108438.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC(=C1C(=O)CC(CC1=O)CC(C)SCC)NOCC CH$IUPAC: InChI=1S/C17H29NO3S/c1-5-8-14(18-21-6-2)17-15(19)10-13(11-16(17)20)9-12(4)22-7-3/h12-13,18H,5-11H2,1-4H3 CH$LINK: CAS 74051-80-2 CH$LINK: INCHIKEY JEFHGYSGNIFAEY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003890; Organic compounds; Organic acids and derivatives; Vinylogous amides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108439.txt b/BAFG/MSBNK-BAFG-CSL2311108439.txt index f24650d31cf..06515c7c3b2 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108439.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108439.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC(=C1C(=O)CC(CC1=O)CC(C)SCC)NOCC CH$IUPAC: InChI=1S/C17H29NO3S/c1-5-8-14(18-21-6-2)17-15(19)10-13(11-16(17)20)9-12(4)22-7-3/h12-13,18H,5-11H2,1-4H3 CH$LINK: CAS 74051-80-2 CH$LINK: INCHIKEY JEFHGYSGNIFAEY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003890; Organic compounds; Organic acids and derivatives; Vinylogous amides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108440.txt b/BAFG/MSBNK-BAFG-CSL2311108440.txt index 84e3871fb94..dfb6b187c18 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108440.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108440.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC(=C1C(=O)CC(CC1=O)CC(C)SCC)NOCC CH$IUPAC: InChI=1S/C17H29NO3S/c1-5-8-14(18-21-6-2)17-15(19)10-13(11-16(17)20)9-12(4)22-7-3/h12-13,18H,5-11H2,1-4H3 CH$LINK: CAS 74051-80-2 CH$LINK: INCHIKEY JEFHGYSGNIFAEY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003890; Organic compounds; Organic acids and derivatives; Vinylogous amides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108441.txt b/BAFG/MSBNK-BAFG-CSL2311108441.txt index e9ac6df65ca..1dc59caaacd 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108441.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108441.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC(=C1C(=O)CC(CC1=O)CC(C)SCC)NOCC CH$IUPAC: InChI=1S/C17H29NO3S/c1-5-8-14(18-21-6-2)17-15(19)10-13(11-16(17)20)9-12(4)22-7-3/h12-13,18H,5-11H2,1-4H3 CH$LINK: CAS 74051-80-2 CH$LINK: INCHIKEY JEFHGYSGNIFAEY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003890; Organic compounds; Organic acids and derivatives; Vinylogous amides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108442.txt b/BAFG/MSBNK-BAFG-CSL2311108442.txt index 80602bdf189..0b22b7609f9 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108442.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108442.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC(=C1C(=O)CC(CC1=O)CC(C)SCC)NOCC CH$IUPAC: InChI=1S/C17H29NO3S/c1-5-8-14(18-21-6-2)17-15(19)10-13(11-16(17)20)9-12(4)22-7-3/h12-13,18H,5-11H2,1-4H3 CH$LINK: CAS 74051-80-2 CH$LINK: INCHIKEY JEFHGYSGNIFAEY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003890; Organic compounds; Organic acids and derivatives; Vinylogous amides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108443.txt b/BAFG/MSBNK-BAFG-CSL2311108443.txt index 0b8cd5870df..0338319c4b3 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108443.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108443.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC(=C1C(=O)CC(CC1=O)CC(C)SCC)NOCC CH$IUPAC: InChI=1S/C17H29NO3S/c1-5-8-14(18-21-6-2)17-15(19)10-13(11-16(17)20)9-12(4)22-7-3/h12-13,18H,5-11H2,1-4H3 CH$LINK: CAS 74051-80-2 CH$LINK: INCHIKEY JEFHGYSGNIFAEY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003890; Organic compounds; Organic acids and derivatives; Vinylogous amides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108444.txt b/BAFG/MSBNK-BAFG-CSL2311108444.txt index c1e033563bb..5fa1e2af954 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108444.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108444.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC(=C1C(=O)CC(CC1=O)CC(C)SCC)NOCC CH$IUPAC: InChI=1S/C17H29NO3S/c1-5-8-14(18-21-6-2)17-15(19)10-13(11-16(17)20)9-12(4)22-7-3/h12-13,18H,5-11H2,1-4H3 CH$LINK: CAS 74051-80-2 CH$LINK: INCHIKEY JEFHGYSGNIFAEY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003890; Organic compounds; Organic acids and derivatives; Vinylogous amides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108445.txt b/BAFG/MSBNK-BAFG-CSL2311108445.txt index dac219c92f6..b203e6bdba3 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108445.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108445.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC(=C1C(=O)CC(CC1=O)CC(C)SCC)NOCC CH$IUPAC: InChI=1S/C17H29NO3S/c1-5-8-14(18-21-6-2)17-15(19)10-13(11-16(17)20)9-12(4)22-7-3/h12-13,18H,5-11H2,1-4H3 CH$LINK: CAS 74051-80-2 CH$LINK: INCHIKEY JEFHGYSGNIFAEY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003890; Organic compounds; Organic acids and derivatives; Vinylogous amides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108446.txt b/BAFG/MSBNK-BAFG-CSL2311108446.txt index d2350206efd..4d4d243f6f5 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108446.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108446.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)NN=C1C(=NC=N1)C(=O)N CH$IUPAC: InChI=1S/C6H10N6O/c1-12(2)11-10-6-4(5(7)13)8-3-9-6/h3,11H,1-2H3,(H2,7,13) CH$LINK: CAS 4342-03-4 CH$LINK: INCHIKEY OMJKFYKNWZZKTK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000078; Organic compounds; Organoheterocyclic compounds; Azoles; Imidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108447.txt b/BAFG/MSBNK-BAFG-CSL2311108447.txt index b5cb66fb4de..c03b6171489 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108447.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108447.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)NN=C1C(=NC=N1)C(=O)N CH$IUPAC: InChI=1S/C6H10N6O/c1-12(2)11-10-6-4(5(7)13)8-3-9-6/h3,11H,1-2H3,(H2,7,13) CH$LINK: CAS 4342-03-4 CH$LINK: INCHIKEY OMJKFYKNWZZKTK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000078; Organic compounds; Organoheterocyclic compounds; Azoles; Imidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108448.txt b/BAFG/MSBNK-BAFG-CSL2311108448.txt index ca9197a371e..479e467599e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108448.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108448.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)NN=C1C(=NC=N1)C(=O)N CH$IUPAC: InChI=1S/C6H10N6O/c1-12(2)11-10-6-4(5(7)13)8-3-9-6/h3,11H,1-2H3,(H2,7,13) CH$LINK: CAS 4342-03-4 CH$LINK: INCHIKEY OMJKFYKNWZZKTK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000078; Organic compounds; Organoheterocyclic compounds; Azoles; Imidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108449.txt b/BAFG/MSBNK-BAFG-CSL2311108449.txt index 2c51e51be1d..d3a6379c36b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108449.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108449.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)NN=C1C(=NC=N1)C(=O)N CH$IUPAC: InChI=1S/C6H10N6O/c1-12(2)11-10-6-4(5(7)13)8-3-9-6/h3,11H,1-2H3,(H2,7,13) CH$LINK: CAS 4342-03-4 CH$LINK: INCHIKEY OMJKFYKNWZZKTK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000078; Organic compounds; Organoheterocyclic compounds; Azoles; Imidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108450.txt b/BAFG/MSBNK-BAFG-CSL2311108450.txt index 37527c48bf4..17b9a6a543b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108450.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108450.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)NN=C1C(=NC=N1)C(=O)N CH$IUPAC: InChI=1S/C6H10N6O/c1-12(2)11-10-6-4(5(7)13)8-3-9-6/h3,11H,1-2H3,(H2,7,13) CH$LINK: CAS 4342-03-4 CH$LINK: INCHIKEY OMJKFYKNWZZKTK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000078; Organic compounds; Organoheterocyclic compounds; Azoles; Imidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108451.txt b/BAFG/MSBNK-BAFG-CSL2311108451.txt index a436304d3cf..e4b3c92371b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108451.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108451.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)NN=C1C(=NC=N1)C(=O)N CH$IUPAC: InChI=1S/C6H10N6O/c1-12(2)11-10-6-4(5(7)13)8-3-9-6/h3,11H,1-2H3,(H2,7,13) CH$LINK: CAS 4342-03-4 CH$LINK: INCHIKEY OMJKFYKNWZZKTK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000078; Organic compounds; Organoheterocyclic compounds; Azoles; Imidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108452.txt b/BAFG/MSBNK-BAFG-CSL2311108452.txt index 32d5d9d7a42..29bc988b1fb 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108452.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108452.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)NN=C1C(=NC=N1)C(=O)N CH$IUPAC: InChI=1S/C6H10N6O/c1-12(2)11-10-6-4(5(7)13)8-3-9-6/h3,11H,1-2H3,(H2,7,13) CH$LINK: CAS 4342-03-4 CH$LINK: INCHIKEY OMJKFYKNWZZKTK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000078; Organic compounds; Organoheterocyclic compounds; Azoles; Imidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108453.txt b/BAFG/MSBNK-BAFG-CSL2311108453.txt index 25eaf331208..e2ac8232d5c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108453.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108453.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)NN=C1C(=NC=N1)C(=O)N CH$IUPAC: InChI=1S/C6H10N6O/c1-12(2)11-10-6-4(5(7)13)8-3-9-6/h3,11H,1-2H3,(H2,7,13) CH$LINK: CAS 4342-03-4 CH$LINK: INCHIKEY OMJKFYKNWZZKTK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000078; Organic compounds; Organoheterocyclic compounds; Azoles; Imidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108454.txt b/BAFG/MSBNK-BAFG-CSL2311108454.txt index a5a71e94acb..6be34dbd561 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108454.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108454.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)NN=C1C(=NC=N1)C(=O)N CH$IUPAC: InChI=1S/C6H10N6O/c1-12(2)11-10-6-4(5(7)13)8-3-9-6/h3,11H,1-2H3,(H2,7,13) CH$LINK: CAS 4342-03-4 CH$LINK: INCHIKEY OMJKFYKNWZZKTK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000078; Organic compounds; Organoheterocyclic compounds; Azoles; Imidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108455.txt b/BAFG/MSBNK-BAFG-CSL2311108455.txt index cda81c4098a..18070e69e82 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108455.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108455.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)NN=C1C(=NC=N1)C(=O)N CH$IUPAC: InChI=1S/C6H10N6O/c1-12(2)11-10-6-4(5(7)13)8-3-9-6/h3,11H,1-2H3,(H2,7,13) CH$LINK: CAS 4342-03-4 CH$LINK: INCHIKEY OMJKFYKNWZZKTK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000078; Organic compounds; Organoheterocyclic compounds; Azoles; Imidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108456.txt b/BAFG/MSBNK-BAFG-CSL2311108456.txt index 2d891102da9..3efed879dbb 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108456.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108456.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)NN=C1C(=NC=N1)C(=O)N CH$IUPAC: InChI=1S/C6H10N6O/c1-12(2)11-10-6-4(5(7)13)8-3-9-6/h3,11H,1-2H3,(H2,7,13) CH$LINK: CAS 4342-03-4 CH$LINK: INCHIKEY OMJKFYKNWZZKTK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000078; Organic compounds; Organoheterocyclic compounds; Azoles; Imidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108457.txt b/BAFG/MSBNK-BAFG-CSL2311108457.txt index 7eb1a310607..5e06faf4383 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108457.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108457.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)NN=C1C(=NC=N1)C(=O)N CH$IUPAC: InChI=1S/C6H10N6O/c1-12(2)11-10-6-4(5(7)13)8-3-9-6/h3,11H,1-2H3,(H2,7,13) CH$LINK: CAS 4342-03-4 CH$LINK: INCHIKEY OMJKFYKNWZZKTK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000078; Organic compounds; Organoheterocyclic compounds; Azoles; Imidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108458.txt b/BAFG/MSBNK-BAFG-CSL2311108458.txt index 4113be77fee..20415c0413d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108458.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108458.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)NN=C1C(=NC=N1)C(=O)N CH$IUPAC: InChI=1S/C6H10N6O/c1-12(2)11-10-6-4(5(7)13)8-3-9-6/h3,11H,1-2H3,(H2,7,13) CH$LINK: CAS 4342-03-4 CH$LINK: INCHIKEY OMJKFYKNWZZKTK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000078; Organic compounds; Organoheterocyclic compounds; Azoles; Imidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108459.txt b/BAFG/MSBNK-BAFG-CSL2311108459.txt index b509c319ce4..8a84fa53167 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108459.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108459.txt @@ -15,6 +15,7 @@ CH$SMILES: OC1=CC(CC2=CN=C(N=C2N)N)=CC(OC)=C1OC CH$IUPAC: InChI=1S/C13H16N4O3/c1-19-10-5-7(4-9(18)11(10)20-2)3-8-6-16-13(15)17-12(8)14/h4-6,18H,3H2,1-2H3,(H4,14,15,16,17) CH$LINK: CAS 27653-69-6 CH$LINK: INCHIKEY HWBPOLWLLFXEJY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000190; Organic compounds; Benzenoids; Phenols; Methoxyphenols AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108460.txt b/BAFG/MSBNK-BAFG-CSL2311108460.txt index d5e55f26a5a..0638aaa6b7a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108460.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108460.txt @@ -15,6 +15,7 @@ CH$SMILES: OC1=CC(CC2=CN=C(N=C2N)N)=CC(OC)=C1OC CH$IUPAC: InChI=1S/C13H16N4O3/c1-19-10-5-7(4-9(18)11(10)20-2)3-8-6-16-13(15)17-12(8)14/h4-6,18H,3H2,1-2H3,(H4,14,15,16,17) CH$LINK: CAS 27653-69-6 CH$LINK: INCHIKEY HWBPOLWLLFXEJY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000190; Organic compounds; Benzenoids; Phenols; Methoxyphenols AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108461.txt b/BAFG/MSBNK-BAFG-CSL2311108461.txt index d32b602d25e..3b391fddccb 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108461.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108461.txt @@ -15,6 +15,7 @@ CH$SMILES: OC1=CC(CC2=CN=C(N=C2N)N)=CC(OC)=C1OC CH$IUPAC: InChI=1S/C13H16N4O3/c1-19-10-5-7(4-9(18)11(10)20-2)3-8-6-16-13(15)17-12(8)14/h4-6,18H,3H2,1-2H3,(H4,14,15,16,17) CH$LINK: CAS 27653-69-6 CH$LINK: INCHIKEY HWBPOLWLLFXEJY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000190; Organic compounds; Benzenoids; Phenols; Methoxyphenols AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108462.txt b/BAFG/MSBNK-BAFG-CSL2311108462.txt index d0aed372f89..4480bf13cb8 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108462.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108462.txt @@ -15,6 +15,7 @@ CH$SMILES: OC1=CC(CC2=CN=C(N=C2N)N)=CC(OC)=C1OC CH$IUPAC: InChI=1S/C13H16N4O3/c1-19-10-5-7(4-9(18)11(10)20-2)3-8-6-16-13(15)17-12(8)14/h4-6,18H,3H2,1-2H3,(H4,14,15,16,17) CH$LINK: CAS 27653-69-6 CH$LINK: INCHIKEY HWBPOLWLLFXEJY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000190; Organic compounds; Benzenoids; Phenols; Methoxyphenols AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108463.txt b/BAFG/MSBNK-BAFG-CSL2311108463.txt index de08fd759e6..9df550d2cbc 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108463.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108463.txt @@ -15,6 +15,7 @@ CH$SMILES: OC1=CC(CC2=CN=C(N=C2N)N)=CC(OC)=C1OC CH$IUPAC: InChI=1S/C13H16N4O3/c1-19-10-5-7(4-9(18)11(10)20-2)3-8-6-16-13(15)17-12(8)14/h4-6,18H,3H2,1-2H3,(H4,14,15,16,17) CH$LINK: CAS 27653-69-6 CH$LINK: INCHIKEY HWBPOLWLLFXEJY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000190; Organic compounds; Benzenoids; Phenols; Methoxyphenols AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108464.txt b/BAFG/MSBNK-BAFG-CSL2311108464.txt index 36fa7ac10e8..282ea52b374 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108464.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108464.txt @@ -15,6 +15,7 @@ CH$SMILES: OC1=CC(CC2=CN=C(N=C2N)N)=CC(OC)=C1OC CH$IUPAC: InChI=1S/C13H16N4O3/c1-19-10-5-7(4-9(18)11(10)20-2)3-8-6-16-13(15)17-12(8)14/h4-6,18H,3H2,1-2H3,(H4,14,15,16,17) CH$LINK: CAS 27653-69-6 CH$LINK: INCHIKEY HWBPOLWLLFXEJY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000190; Organic compounds; Benzenoids; Phenols; Methoxyphenols AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108465.txt b/BAFG/MSBNK-BAFG-CSL2311108465.txt index 988747882cf..3fedb6196b0 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108465.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108465.txt @@ -15,6 +15,7 @@ CH$SMILES: OC1=CC(CC2=CN=C(N=C2N)N)=CC(OC)=C1OC CH$IUPAC: InChI=1S/C13H16N4O3/c1-19-10-5-7(4-9(18)11(10)20-2)3-8-6-16-13(15)17-12(8)14/h4-6,18H,3H2,1-2H3,(H4,14,15,16,17) CH$LINK: CAS 27653-69-6 CH$LINK: INCHIKEY HWBPOLWLLFXEJY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000190; Organic compounds; Benzenoids; Phenols; Methoxyphenols AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108466.txt b/BAFG/MSBNK-BAFG-CSL2311108466.txt index c3d5e835a0d..fed6c9d4e7f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108466.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108466.txt @@ -15,6 +15,7 @@ CH$SMILES: OC1=CC(CC2=CN=C(N=C2N)N)=CC(OC)=C1OC CH$IUPAC: InChI=1S/C13H16N4O3/c1-19-10-5-7(4-9(18)11(10)20-2)3-8-6-16-13(15)17-12(8)14/h4-6,18H,3H2,1-2H3,(H4,14,15,16,17) CH$LINK: CAS 27653-69-6 CH$LINK: INCHIKEY HWBPOLWLLFXEJY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000190; Organic compounds; Benzenoids; Phenols; Methoxyphenols AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108467.txt b/BAFG/MSBNK-BAFG-CSL2311108467.txt index 71ec1404143..a6b4c92ddb9 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108467.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108467.txt @@ -15,6 +15,7 @@ CH$SMILES: OC1=CC(CC2=CN=C(N=C2N)N)=CC(OC)=C1OC CH$IUPAC: InChI=1S/C13H16N4O3/c1-19-10-5-7(4-9(18)11(10)20-2)3-8-6-16-13(15)17-12(8)14/h4-6,18H,3H2,1-2H3,(H4,14,15,16,17) CH$LINK: CAS 27653-69-6 CH$LINK: INCHIKEY HWBPOLWLLFXEJY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000190; Organic compounds; Benzenoids; Phenols; Methoxyphenols AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108468.txt b/BAFG/MSBNK-BAFG-CSL2311108468.txt index e134bf3e72d..082b9589584 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108468.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108468.txt @@ -15,6 +15,7 @@ CH$SMILES: OC1=CC(CC2=CN=C(N=C2N)N)=CC(OC)=C1OC CH$IUPAC: InChI=1S/C13H16N4O3/c1-19-10-5-7(4-9(18)11(10)20-2)3-8-6-16-13(15)17-12(8)14/h4-6,18H,3H2,1-2H3,(H4,14,15,16,17) CH$LINK: CAS 27653-69-6 CH$LINK: INCHIKEY HWBPOLWLLFXEJY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000190; Organic compounds; Benzenoids; Phenols; Methoxyphenols AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108469.txt b/BAFG/MSBNK-BAFG-CSL2311108469.txt index 2a26c27db09..b63be30cba7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108469.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108469.txt @@ -15,6 +15,7 @@ CH$SMILES: OC1=CC(CC2=CN=C(N=C2N)N)=CC(OC)=C1OC CH$IUPAC: InChI=1S/C13H16N4O3/c1-19-10-5-7(4-9(18)11(10)20-2)3-8-6-16-13(15)17-12(8)14/h4-6,18H,3H2,1-2H3,(H4,14,15,16,17) CH$LINK: CAS 27653-69-6 CH$LINK: INCHIKEY HWBPOLWLLFXEJY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000190; Organic compounds; Benzenoids; Phenols; Methoxyphenols AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108470.txt b/BAFG/MSBNK-BAFG-CSL2311108470.txt index 3a5d0f23892..2d844a6d04d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108470.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108470.txt @@ -15,6 +15,7 @@ CH$SMILES: OC1=CC(CC2=CN=C(N=C2N)N)=CC(OC)=C1OC CH$IUPAC: InChI=1S/C13H16N4O3/c1-19-10-5-7(4-9(18)11(10)20-2)3-8-6-16-13(15)17-12(8)14/h4-6,18H,3H2,1-2H3,(H4,14,15,16,17) CH$LINK: CAS 27653-69-6 CH$LINK: INCHIKEY HWBPOLWLLFXEJY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000190; Organic compounds; Benzenoids; Phenols; Methoxyphenols AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108471.txt b/BAFG/MSBNK-BAFG-CSL2311108471.txt index 57cc4be01b0..239bf3dccb6 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108471.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108471.txt @@ -15,6 +15,7 @@ CH$SMILES: OC1=CC(CC2=CN=C(N=C2N)N)=CC(OC)=C1OC CH$IUPAC: InChI=1S/C13H16N4O3/c1-19-10-5-7(4-9(18)11(10)20-2)3-8-6-16-13(15)17-12(8)14/h4-6,18H,3H2,1-2H3,(H4,14,15,16,17) CH$LINK: CAS 27653-69-6 CH$LINK: INCHIKEY HWBPOLWLLFXEJY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000190; Organic compounds; Benzenoids; Phenols; Methoxyphenols AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108472.txt b/BAFG/MSBNK-BAFG-CSL2311108472.txt index 19ed18270f5..a880e047aca 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108472.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108472.txt @@ -15,6 +15,7 @@ CH$SMILES: OC1=CC(CC2=CN=C(N=C2N)N)=CC(OC)=C1OC CH$IUPAC: InChI=1S/C13H16N4O3/c1-19-10-5-7(4-9(18)11(10)20-2)3-8-6-16-13(15)17-12(8)14/h4-6,18H,3H2,1-2H3,(H4,14,15,16,17) CH$LINK: CAS 27653-69-6 CH$LINK: INCHIKEY HWBPOLWLLFXEJY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000190; Organic compounds; Benzenoids; Phenols; Methoxyphenols AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108473.txt b/BAFG/MSBNK-BAFG-CSL2311108473.txt index ebc8591ad2e..fd4782bd836 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108473.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108473.txt @@ -15,6 +15,7 @@ CH$SMILES: OC1=CC(CC2=CN=C(N=C2N)N)=CC(OC)=C1OC CH$IUPAC: InChI=1S/C13H16N4O3/c1-19-10-5-7(4-9(18)11(10)20-2)3-8-6-16-13(15)17-12(8)14/h4-6,18H,3H2,1-2H3,(H4,14,15,16,17) CH$LINK: CAS 27653-69-6 CH$LINK: INCHIKEY HWBPOLWLLFXEJY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000190; Organic compounds; Benzenoids; Phenols; Methoxyphenols AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108474.txt b/BAFG/MSBNK-BAFG-CSL2311108474.txt index ac0f463a83e..bde5dd8d5aa 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108474.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108474.txt @@ -15,6 +15,7 @@ CH$SMILES: OC1=CC(CC2=CN=C(N=C2N)N)=CC(OC)=C1OC CH$IUPAC: InChI=1S/C13H16N4O3/c1-19-10-5-7(4-9(18)11(10)20-2)3-8-6-16-13(15)17-12(8)14/h4-6,18H,3H2,1-2H3,(H4,14,15,16,17) CH$LINK: CAS 27653-69-6 CH$LINK: INCHIKEY HWBPOLWLLFXEJY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000190; Organic compounds; Benzenoids; Phenols; Methoxyphenols AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108475.txt b/BAFG/MSBNK-BAFG-CSL2311108475.txt index 4a8e2208ca6..33de12460bb 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108475.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108475.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NCC(C1=CC=C(C=C1)NS(=O)(=O)C)O CH$IUPAC: InChI=1S/C12H20N2O3S/c1-9(2)13-8-12(15)10-4-6-11(7-5-10)14-18(3,16)17/h4-7,9,12-15H,8H2,1-3H3 CH$LINK: CAS 3930-20-9 CH$LINK: INCHIKEY ZBMZVLHSJCTVON-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000038; Organic compounds; Benzenoids; Benzene and substituted derivatives; Sulfanilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108476.txt b/BAFG/MSBNK-BAFG-CSL2311108476.txt index 060efde9bc2..c7531ec1e7a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108476.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108476.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NCC(C1=CC=C(C=C1)NS(=O)(=O)C)O CH$IUPAC: InChI=1S/C12H20N2O3S/c1-9(2)13-8-12(15)10-4-6-11(7-5-10)14-18(3,16)17/h4-7,9,12-15H,8H2,1-3H3 CH$LINK: CAS 3930-20-9 CH$LINK: INCHIKEY ZBMZVLHSJCTVON-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000038; Organic compounds; Benzenoids; Benzene and substituted derivatives; Sulfanilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108477.txt b/BAFG/MSBNK-BAFG-CSL2311108477.txt index c68eaeb5566..ac4e0721ece 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108477.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108477.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NCC(C1=CC=C(C=C1)NS(=O)(=O)C)O CH$IUPAC: InChI=1S/C12H20N2O3S/c1-9(2)13-8-12(15)10-4-6-11(7-5-10)14-18(3,16)17/h4-7,9,12-15H,8H2,1-3H3 CH$LINK: CAS 3930-20-9 CH$LINK: INCHIKEY ZBMZVLHSJCTVON-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000038; Organic compounds; Benzenoids; Benzene and substituted derivatives; Sulfanilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108478.txt b/BAFG/MSBNK-BAFG-CSL2311108478.txt index e65a9081da5..805409dad5e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108478.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108478.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NCC(C1=CC=C(C=C1)NS(=O)(=O)C)O CH$IUPAC: InChI=1S/C12H20N2O3S/c1-9(2)13-8-12(15)10-4-6-11(7-5-10)14-18(3,16)17/h4-7,9,12-15H,8H2,1-3H3 CH$LINK: CAS 3930-20-9 CH$LINK: INCHIKEY ZBMZVLHSJCTVON-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000038; Organic compounds; Benzenoids; Benzene and substituted derivatives; Sulfanilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108479.txt b/BAFG/MSBNK-BAFG-CSL2311108479.txt index a08735dab64..0f69bea506c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108479.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108479.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NCC(C1=CC=C(C=C1)NS(=O)(=O)C)O CH$IUPAC: InChI=1S/C12H20N2O3S/c1-9(2)13-8-12(15)10-4-6-11(7-5-10)14-18(3,16)17/h4-7,9,12-15H,8H2,1-3H3 CH$LINK: CAS 3930-20-9 CH$LINK: INCHIKEY ZBMZVLHSJCTVON-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000038; Organic compounds; Benzenoids; Benzene and substituted derivatives; Sulfanilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108480.txt b/BAFG/MSBNK-BAFG-CSL2311108480.txt index 832051020cf..46db38d8c44 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108480.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108480.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NCC(C1=CC=C(C=C1)NS(=O)(=O)C)O CH$IUPAC: InChI=1S/C12H20N2O3S/c1-9(2)13-8-12(15)10-4-6-11(7-5-10)14-18(3,16)17/h4-7,9,12-15H,8H2,1-3H3 CH$LINK: CAS 3930-20-9 CH$LINK: INCHIKEY ZBMZVLHSJCTVON-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000038; Organic compounds; Benzenoids; Benzene and substituted derivatives; Sulfanilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108481.txt b/BAFG/MSBNK-BAFG-CSL2311108481.txt index e2ba396726a..1ab67514837 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108481.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108481.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NCC(C1=CC=C(C=C1)NS(=O)(=O)C)O CH$IUPAC: InChI=1S/C12H20N2O3S/c1-9(2)13-8-12(15)10-4-6-11(7-5-10)14-18(3,16)17/h4-7,9,12-15H,8H2,1-3H3 CH$LINK: CAS 3930-20-9 CH$LINK: INCHIKEY ZBMZVLHSJCTVON-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000038; Organic compounds; Benzenoids; Benzene and substituted derivatives; Sulfanilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108482.txt b/BAFG/MSBNK-BAFG-CSL2311108482.txt index 612291e8705..a22c23a2fd3 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108482.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108482.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NCC(C1=CC=C(C=C1)NS(=O)(=O)C)O CH$IUPAC: InChI=1S/C12H20N2O3S/c1-9(2)13-8-12(15)10-4-6-11(7-5-10)14-18(3,16)17/h4-7,9,12-15H,8H2,1-3H3 CH$LINK: CAS 3930-20-9 CH$LINK: INCHIKEY ZBMZVLHSJCTVON-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000038; Organic compounds; Benzenoids; Benzene and substituted derivatives; Sulfanilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108483.txt b/BAFG/MSBNK-BAFG-CSL2311108483.txt index bbb02405b40..6c9239d879b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108483.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108483.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NCC(C1=CC=C(C=C1)NS(=O)(=O)C)O CH$IUPAC: InChI=1S/C12H20N2O3S/c1-9(2)13-8-12(15)10-4-6-11(7-5-10)14-18(3,16)17/h4-7,9,12-15H,8H2,1-3H3 CH$LINK: CAS 3930-20-9 CH$LINK: INCHIKEY ZBMZVLHSJCTVON-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000038; Organic compounds; Benzenoids; Benzene and substituted derivatives; Sulfanilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108484.txt b/BAFG/MSBNK-BAFG-CSL2311108484.txt index 2a5bbdf0eb6..806066816c5 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108484.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108484.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NCC(C1=CC=C(C=C1)NS(=O)(=O)C)O CH$IUPAC: InChI=1S/C12H20N2O3S/c1-9(2)13-8-12(15)10-4-6-11(7-5-10)14-18(3,16)17/h4-7,9,12-15H,8H2,1-3H3 CH$LINK: CAS 3930-20-9 CH$LINK: INCHIKEY ZBMZVLHSJCTVON-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000038; Organic compounds; Benzenoids; Benzene and substituted derivatives; Sulfanilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108485.txt b/BAFG/MSBNK-BAFG-CSL2311108485.txt index 73e1874243e..67c93eef737 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108485.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108485.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NCC(C1=CC=C(C=C1)NS(=O)(=O)C)O CH$IUPAC: InChI=1S/C12H20N2O3S/c1-9(2)13-8-12(15)10-4-6-11(7-5-10)14-18(3,16)17/h4-7,9,12-15H,8H2,1-3H3 CH$LINK: CAS 3930-20-9 CH$LINK: INCHIKEY ZBMZVLHSJCTVON-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000038; Organic compounds; Benzenoids; Benzene and substituted derivatives; Sulfanilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108486.txt b/BAFG/MSBNK-BAFG-CSL2311108486.txt index f89f790cc22..eda0e7611b7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108486.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108486.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NCC(C1=CC=C(C=C1)NS(=O)(=O)C)O CH$IUPAC: InChI=1S/C12H20N2O3S/c1-9(2)13-8-12(15)10-4-6-11(7-5-10)14-18(3,16)17/h4-7,9,12-15H,8H2,1-3H3 CH$LINK: CAS 3930-20-9 CH$LINK: INCHIKEY ZBMZVLHSJCTVON-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000038; Organic compounds; Benzenoids; Benzene and substituted derivatives; Sulfanilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108487.txt b/BAFG/MSBNK-BAFG-CSL2311108487.txt index ce5302a52a3..b9e62c1162c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108487.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108487.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NCC(C1=CC=C(C=C1)NS(=O)(=O)C)O CH$IUPAC: InChI=1S/C12H20N2O3S/c1-9(2)13-8-12(15)10-4-6-11(7-5-10)14-18(3,16)17/h4-7,9,12-15H,8H2,1-3H3 CH$LINK: CAS 3930-20-9 CH$LINK: INCHIKEY ZBMZVLHSJCTVON-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000038; Organic compounds; Benzenoids; Benzene and substituted derivatives; Sulfanilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108488.txt b/BAFG/MSBNK-BAFG-CSL2311108488.txt index 0be76c28cd7..0192ce45ba0 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108488.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108488.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NCC(C1=CC=C(C=C1)NS(=O)(=O)C)O CH$IUPAC: InChI=1S/C12H20N2O3S/c1-9(2)13-8-12(15)10-4-6-11(7-5-10)14-18(3,16)17/h4-7,9,12-15H,8H2,1-3H3 CH$LINK: CAS 3930-20-9 CH$LINK: INCHIKEY ZBMZVLHSJCTVON-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000038; Organic compounds; Benzenoids; Benzene and substituted derivatives; Sulfanilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108489.txt b/BAFG/MSBNK-BAFG-CSL2311108489.txt index 7470f70f83c..c7e4a0578ea 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108489.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108489.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NCC(C1=CC=C(C=C1)NS(=O)(=O)C)O CH$IUPAC: InChI=1S/C12H20N2O3S/c1-9(2)13-8-12(15)10-4-6-11(7-5-10)14-18(3,16)17/h4-7,9,12-15H,8H2,1-3H3 CH$LINK: CAS 3930-20-9 CH$LINK: INCHIKEY ZBMZVLHSJCTVON-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000038; Organic compounds; Benzenoids; Benzene and substituted derivatives; Sulfanilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108490.txt b/BAFG/MSBNK-BAFG-CSL2311108490.txt index 15ecace262b..5bd5675f16e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108490.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108490.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NCC(C1=CC=C(C=C1)NS(=O)(=O)C)O CH$IUPAC: InChI=1S/C12H20N2O3S/c1-9(2)13-8-12(15)10-4-6-11(7-5-10)14-18(3,16)17/h4-7,9,12-15H,8H2,1-3H3 CH$LINK: CAS 3930-20-9 CH$LINK: INCHIKEY ZBMZVLHSJCTVON-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000038; Organic compounds; Benzenoids; Benzene and substituted derivatives; Sulfanilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108491.txt b/BAFG/MSBNK-BAFG-CSL2311108491.txt index 35c32e237a8..38c13cbfede 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108491.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108491.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)N CH$IUPAC: InChI=1S/C11H11N3O2S/c12-9-4-6-10(7-5-9)17(15,16)14-11-3-1-2-8-13-11/h1-8H,12H2,(H,13,14) CH$LINK: CAS 144-83-2 CH$LINK: INCHIKEY GECHUMIMRBOMGK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108492.txt b/BAFG/MSBNK-BAFG-CSL2311108492.txt index ce6e7a2bbaf..b3bb912ad85 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108492.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108492.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)N CH$IUPAC: InChI=1S/C11H11N3O2S/c12-9-4-6-10(7-5-9)17(15,16)14-11-3-1-2-8-13-11/h1-8H,12H2,(H,13,14) CH$LINK: CAS 144-83-2 CH$LINK: INCHIKEY GECHUMIMRBOMGK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108493.txt b/BAFG/MSBNK-BAFG-CSL2311108493.txt index 659a6c2ae6e..fdd9fe78df2 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108493.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108493.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)N CH$IUPAC: InChI=1S/C11H11N3O2S/c12-9-4-6-10(7-5-9)17(15,16)14-11-3-1-2-8-13-11/h1-8H,12H2,(H,13,14) CH$LINK: CAS 144-83-2 CH$LINK: INCHIKEY GECHUMIMRBOMGK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108494.txt b/BAFG/MSBNK-BAFG-CSL2311108494.txt index abfebcc4622..d079dd82359 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108494.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108494.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)N CH$IUPAC: InChI=1S/C11H11N3O2S/c12-9-4-6-10(7-5-9)17(15,16)14-11-3-1-2-8-13-11/h1-8H,12H2,(H,13,14) CH$LINK: CAS 144-83-2 CH$LINK: INCHIKEY GECHUMIMRBOMGK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108495.txt b/BAFG/MSBNK-BAFG-CSL2311108495.txt index a9deb29c617..ffe1d4283e4 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108495.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108495.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)N CH$IUPAC: InChI=1S/C11H11N3O2S/c12-9-4-6-10(7-5-9)17(15,16)14-11-3-1-2-8-13-11/h1-8H,12H2,(H,13,14) CH$LINK: CAS 144-83-2 CH$LINK: INCHIKEY GECHUMIMRBOMGK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108496.txt b/BAFG/MSBNK-BAFG-CSL2311108496.txt index 94d5a84a77f..641381380fc 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108496.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108496.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)N CH$IUPAC: InChI=1S/C11H11N3O2S/c12-9-4-6-10(7-5-9)17(15,16)14-11-3-1-2-8-13-11/h1-8H,12H2,(H,13,14) CH$LINK: CAS 144-83-2 CH$LINK: INCHIKEY GECHUMIMRBOMGK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108497.txt b/BAFG/MSBNK-BAFG-CSL2311108497.txt index cbbb0081d2b..a3790fa9b8f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108497.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108497.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)N CH$IUPAC: InChI=1S/C11H11N3O2S/c12-9-4-6-10(7-5-9)17(15,16)14-11-3-1-2-8-13-11/h1-8H,12H2,(H,13,14) CH$LINK: CAS 144-83-2 CH$LINK: INCHIKEY GECHUMIMRBOMGK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108498.txt b/BAFG/MSBNK-BAFG-CSL2311108498.txt index 8ec2e40a7bc..d8e4be06efa 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108498.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108498.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)N CH$IUPAC: InChI=1S/C11H11N3O2S/c12-9-4-6-10(7-5-9)17(15,16)14-11-3-1-2-8-13-11/h1-8H,12H2,(H,13,14) CH$LINK: CAS 144-83-2 CH$LINK: INCHIKEY GECHUMIMRBOMGK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108499.txt b/BAFG/MSBNK-BAFG-CSL2311108499.txt index ddeee2e1c90..5b6c0e97b62 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108499.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108499.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)N CH$IUPAC: InChI=1S/C11H11N3O2S/c12-9-4-6-10(7-5-9)17(15,16)14-11-3-1-2-8-13-11/h1-8H,12H2,(H,13,14) CH$LINK: CAS 144-83-2 CH$LINK: INCHIKEY GECHUMIMRBOMGK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108500.txt b/BAFG/MSBNK-BAFG-CSL2311108500.txt index 772b2d81918..2368fbccb43 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108500.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108500.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)N CH$IUPAC: InChI=1S/C11H11N3O2S/c12-9-4-6-10(7-5-9)17(15,16)14-11-3-1-2-8-13-11/h1-8H,12H2,(H,13,14) CH$LINK: CAS 144-83-2 CH$LINK: INCHIKEY GECHUMIMRBOMGK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108501.txt b/BAFG/MSBNK-BAFG-CSL2311108501.txt index 8dbe540f512..1e0c938246e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108501.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108501.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)N CH$IUPAC: InChI=1S/C11H11N3O2S/c12-9-4-6-10(7-5-9)17(15,16)14-11-3-1-2-8-13-11/h1-8H,12H2,(H,13,14) CH$LINK: CAS 144-83-2 CH$LINK: INCHIKEY GECHUMIMRBOMGK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108502.txt b/BAFG/MSBNK-BAFG-CSL2311108502.txt index 51089b4ef44..4f9dc968efd 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108502.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108502.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)N CH$IUPAC: InChI=1S/C11H11N3O2S/c12-9-4-6-10(7-5-9)17(15,16)14-11-3-1-2-8-13-11/h1-8H,12H2,(H,13,14) CH$LINK: CAS 144-83-2 CH$LINK: INCHIKEY GECHUMIMRBOMGK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108503.txt b/BAFG/MSBNK-BAFG-CSL2311108503.txt index 5d1bb02341a..e6424f5dd77 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108503.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108503.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)N CH$IUPAC: InChI=1S/C11H11N3O2S/c12-9-4-6-10(7-5-9)17(15,16)14-11-3-1-2-8-13-11/h1-8H,12H2,(H,13,14) CH$LINK: CAS 144-83-2 CH$LINK: INCHIKEY GECHUMIMRBOMGK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108504.txt b/BAFG/MSBNK-BAFG-CSL2311108504.txt index 3efcba9fcea..901e26e71d9 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108504.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108504.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)N CH$IUPAC: InChI=1S/C11H11N3O2S/c12-9-4-6-10(7-5-9)17(15,16)14-11-3-1-2-8-13-11/h1-8H,12H2,(H,13,14) CH$LINK: CAS 144-83-2 CH$LINK: INCHIKEY GECHUMIMRBOMGK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108505.txt b/BAFG/MSBNK-BAFG-CSL2311108505.txt index 219de7c13de..d05c5aec4ab 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108505.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108505.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)N CH$IUPAC: InChI=1S/C11H11N3O2S/c12-9-4-6-10(7-5-9)17(15,16)14-11-3-1-2-8-13-11/h1-8H,12H2,(H,13,14) CH$LINK: CAS 144-83-2 CH$LINK: INCHIKEY GECHUMIMRBOMGK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108506.txt b/BAFG/MSBNK-BAFG-CSL2311108506.txt index a8879d67f18..540a2aa0baa 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108506.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108506.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)N CH$IUPAC: InChI=1S/C11H11N3O2S/c12-9-4-6-10(7-5-9)17(15,16)14-11-3-1-2-8-13-11/h1-8H,12H2,(H,13,14) CH$LINK: CAS 144-83-2 CH$LINK: INCHIKEY GECHUMIMRBOMGK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108507.txt b/BAFG/MSBNK-BAFG-CSL2311108507.txt index f76148f8f7e..bde3b2478b7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108507.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108507.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)NC(=S)S2 CH$IUPAC: InChI=1S/C7H5NS2/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9) CH$LINK: CAS 149-30-4 CH$LINK: INCHIKEY YXIWHUQXZSMYRE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108508.txt b/BAFG/MSBNK-BAFG-CSL2311108508.txt index 8bcb7fdd92f..a90507b589f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108508.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108508.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)NC(=S)S2 CH$IUPAC: InChI=1S/C7H5NS2/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9) CH$LINK: CAS 149-30-4 CH$LINK: INCHIKEY YXIWHUQXZSMYRE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108509.txt b/BAFG/MSBNK-BAFG-CSL2311108509.txt index 74953ffeaad..f8a30be4799 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108509.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108509.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)NC(=S)S2 CH$IUPAC: InChI=1S/C7H5NS2/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9) CH$LINK: CAS 149-30-4 CH$LINK: INCHIKEY YXIWHUQXZSMYRE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108510.txt b/BAFG/MSBNK-BAFG-CSL2311108510.txt index 9201331fc2f..b86719193c2 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108510.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108510.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=NC=C(C=C1)C2=NC=C(C=C2C3=CC=C(C=C3)S(=O)(=O)C)Cl CH$IUPAC: InChI=1S/C18H15ClN2O2S/c1-12-3-4-14(10-20-12)18-17(9-15(19)11-21-18)13-5-7-16(8-6-13)24(2,22)23/h3-11H,1-2H3 CH$LINK: CAS 202409-33-4 CH$LINK: INCHIKEY MNJVRJDLRVPLFE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000326; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Bipyridines and oligopyridines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108511.txt b/BAFG/MSBNK-BAFG-CSL2311108511.txt index cd48fa9a22b..36b8d4646cb 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108511.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108511.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=NC=C(C=C1)C2=NC=C(C=C2C3=CC=C(C=C3)S(=O)(=O)C)Cl CH$IUPAC: InChI=1S/C18H15ClN2O2S/c1-12-3-4-14(10-20-12)18-17(9-15(19)11-21-18)13-5-7-16(8-6-13)24(2,22)23/h3-11H,1-2H3 CH$LINK: CAS 202409-33-4 CH$LINK: INCHIKEY MNJVRJDLRVPLFE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000326; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Bipyridines and oligopyridines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108512.txt b/BAFG/MSBNK-BAFG-CSL2311108512.txt index d56f624b025..5959ec306d0 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108512.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108512.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=NC=C(C=C1)C2=NC=C(C=C2C3=CC=C(C=C3)S(=O)(=O)C)Cl CH$IUPAC: InChI=1S/C18H15ClN2O2S/c1-12-3-4-14(10-20-12)18-17(9-15(19)11-21-18)13-5-7-16(8-6-13)24(2,22)23/h3-11H,1-2H3 CH$LINK: CAS 202409-33-4 CH$LINK: INCHIKEY MNJVRJDLRVPLFE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000326; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Bipyridines and oligopyridines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108513.txt b/BAFG/MSBNK-BAFG-CSL2311108513.txt index 77c252c5114..59e93d98ef6 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108513.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108513.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=NC=C(C=C1)C2=NC=C(C=C2C3=CC=C(C=C3)S(=O)(=O)C)Cl CH$IUPAC: InChI=1S/C18H15ClN2O2S/c1-12-3-4-14(10-20-12)18-17(9-15(19)11-21-18)13-5-7-16(8-6-13)24(2,22)23/h3-11H,1-2H3 CH$LINK: CAS 202409-33-4 CH$LINK: INCHIKEY MNJVRJDLRVPLFE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000326; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Bipyridines and oligopyridines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108514.txt b/BAFG/MSBNK-BAFG-CSL2311108514.txt index e81a915ae59..9c9ff80b0c9 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108514.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108514.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=NC=C(C=C1)C2=NC=C(C=C2C3=CC=C(C=C3)S(=O)(=O)C)Cl CH$IUPAC: InChI=1S/C18H15ClN2O2S/c1-12-3-4-14(10-20-12)18-17(9-15(19)11-21-18)13-5-7-16(8-6-13)24(2,22)23/h3-11H,1-2H3 CH$LINK: CAS 202409-33-4 CH$LINK: INCHIKEY MNJVRJDLRVPLFE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000326; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Bipyridines and oligopyridines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108515.txt b/BAFG/MSBNK-BAFG-CSL2311108515.txt index d34278e11ff..404dba40348 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108515.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108515.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=NC=C(C=C1)C2=NC=C(C=C2C3=CC=C(C=C3)S(=O)(=O)C)Cl CH$IUPAC: InChI=1S/C18H15ClN2O2S/c1-12-3-4-14(10-20-12)18-17(9-15(19)11-21-18)13-5-7-16(8-6-13)24(2,22)23/h3-11H,1-2H3 CH$LINK: CAS 202409-33-4 CH$LINK: INCHIKEY MNJVRJDLRVPLFE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000326; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Bipyridines and oligopyridines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108516.txt b/BAFG/MSBNK-BAFG-CSL2311108516.txt index f498a4c058f..0d7bdcde618 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108516.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108516.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=NC=C(C=C1)C2=NC=C(C=C2C3=CC=C(C=C3)S(=O)(=O)C)Cl CH$IUPAC: InChI=1S/C18H15ClN2O2S/c1-12-3-4-14(10-20-12)18-17(9-15(19)11-21-18)13-5-7-16(8-6-13)24(2,22)23/h3-11H,1-2H3 CH$LINK: CAS 202409-33-4 CH$LINK: INCHIKEY MNJVRJDLRVPLFE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000326; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Bipyridines and oligopyridines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108517.txt b/BAFG/MSBNK-BAFG-CSL2311108517.txt index 16394dc6fae..ba1061218e2 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108517.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108517.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=NC=C(C=C1)C2=NC=C(C=C2C3=CC=C(C=C3)S(=O)(=O)C)Cl CH$IUPAC: InChI=1S/C18H15ClN2O2S/c1-12-3-4-14(10-20-12)18-17(9-15(19)11-21-18)13-5-7-16(8-6-13)24(2,22)23/h3-11H,1-2H3 CH$LINK: CAS 202409-33-4 CH$LINK: INCHIKEY MNJVRJDLRVPLFE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000326; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Bipyridines and oligopyridines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108518.txt b/BAFG/MSBNK-BAFG-CSL2311108518.txt index 12341e48e20..7500db44b24 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108518.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108518.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=NC=C(C=C1)C2=NC=C(C=C2C3=CC=C(C=C3)S(=O)(=O)C)Cl CH$IUPAC: InChI=1S/C18H15ClN2O2S/c1-12-3-4-14(10-20-12)18-17(9-15(19)11-21-18)13-5-7-16(8-6-13)24(2,22)23/h3-11H,1-2H3 CH$LINK: CAS 202409-33-4 CH$LINK: INCHIKEY MNJVRJDLRVPLFE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000326; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Bipyridines and oligopyridines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108519.txt b/BAFG/MSBNK-BAFG-CSL2311108519.txt index 2e8dd7e209b..3b36a57c53f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108519.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108519.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=NC=C(C=C1)C2=NC=C(C=C2C3=CC=C(C=C3)S(=O)(=O)C)Cl CH$IUPAC: InChI=1S/C18H15ClN2O2S/c1-12-3-4-14(10-20-12)18-17(9-15(19)11-21-18)13-5-7-16(8-6-13)24(2,22)23/h3-11H,1-2H3 CH$LINK: CAS 202409-33-4 CH$LINK: INCHIKEY MNJVRJDLRVPLFE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000326; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Bipyridines and oligopyridines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108520.txt b/BAFG/MSBNK-BAFG-CSL2311108520.txt index 10cd6453b17..1d3ae6b283b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108520.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108520.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=NC=C(C=C1)C2=NC=C(C=C2C3=CC=C(C=C3)S(=O)(=O)C)Cl CH$IUPAC: InChI=1S/C18H15ClN2O2S/c1-12-3-4-14(10-20-12)18-17(9-15(19)11-21-18)13-5-7-16(8-6-13)24(2,22)23/h3-11H,1-2H3 CH$LINK: CAS 202409-33-4 CH$LINK: INCHIKEY MNJVRJDLRVPLFE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000326; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Bipyridines and oligopyridines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108521.txt b/BAFG/MSBNK-BAFG-CSL2311108521.txt index 4f334de1b1b..1fd9eea7d99 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108521.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108521.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=NC=C(C=C1)C2=NC=C(C=C2C3=CC=C(C=C3)S(=O)(=O)C)Cl CH$IUPAC: InChI=1S/C18H15ClN2O2S/c1-12-3-4-14(10-20-12)18-17(9-15(19)11-21-18)13-5-7-16(8-6-13)24(2,22)23/h3-11H,1-2H3 CH$LINK: CAS 202409-33-4 CH$LINK: INCHIKEY MNJVRJDLRVPLFE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000326; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Bipyridines and oligopyridines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108522.txt b/BAFG/MSBNK-BAFG-CSL2311108522.txt index c2905f346e7..7eafe96ec8a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108522.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108522.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=NC=C(C=C1)C2=NC=C(C=C2C3=CC=C(C=C3)S(=O)(=O)C)Cl CH$IUPAC: InChI=1S/C18H15ClN2O2S/c1-12-3-4-14(10-20-12)18-17(9-15(19)11-21-18)13-5-7-16(8-6-13)24(2,22)23/h3-11H,1-2H3 CH$LINK: CAS 202409-33-4 CH$LINK: INCHIKEY MNJVRJDLRVPLFE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000326; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Bipyridines and oligopyridines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108523.txt b/BAFG/MSBNK-BAFG-CSL2311108523.txt index 9549f290815..fc96395acc4 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108523.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108523.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=NC=C(C=C1)C2=NC=C(C=C2C3=CC=C(C=C3)S(=O)(=O)C)Cl CH$IUPAC: InChI=1S/C18H15ClN2O2S/c1-12-3-4-14(10-20-12)18-17(9-15(19)11-21-18)13-5-7-16(8-6-13)24(2,22)23/h3-11H,1-2H3 CH$LINK: CAS 202409-33-4 CH$LINK: INCHIKEY MNJVRJDLRVPLFE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000326; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Bipyridines and oligopyridines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108524.txt b/BAFG/MSBNK-BAFG-CSL2311108524.txt index 5d6eaab74bb..1d8f40771cc 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108524.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108524.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=NC=C(C=C1)C2=NC=C(C=C2C3=CC=C(C=C3)S(=O)(=O)C)Cl CH$IUPAC: InChI=1S/C18H15ClN2O2S/c1-12-3-4-14(10-20-12)18-17(9-15(19)11-21-18)13-5-7-16(8-6-13)24(2,22)23/h3-11H,1-2H3 CH$LINK: CAS 202409-33-4 CH$LINK: INCHIKEY MNJVRJDLRVPLFE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000326; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Bipyridines and oligopyridines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108525.txt b/BAFG/MSBNK-BAFG-CSL2311108525.txt index 8df265c5186..82fe77690e4 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108525.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108525.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=NC=C(C=C1)C2=NC=C(C=C2C3=CC=C(C=C3)S(=O)(=O)C)Cl CH$IUPAC: InChI=1S/C18H15ClN2O2S/c1-12-3-4-14(10-20-12)18-17(9-15(19)11-21-18)13-5-7-16(8-6-13)24(2,22)23/h3-11H,1-2H3 CH$LINK: CAS 202409-33-4 CH$LINK: INCHIKEY MNJVRJDLRVPLFE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000326; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Bipyridines and oligopyridines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108526.txt b/BAFG/MSBNK-BAFG-CSL2311108526.txt index 6530ccba3a2..ee67f4a63b5 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108526.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108526.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)CP(=O)(O)O CH$IUPAC: InChI=1S/C7H9O3P/c8-11(9,10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,8,9,10) CH$LINK: CAS 6881-57-8 CH$LINK: INCHIKEY OGBVRMYSNSKIEF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108527.txt b/BAFG/MSBNK-BAFG-CSL2311108527.txt index 4312a216420..bc84c684e64 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108527.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108527.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)CP(=O)(O)O CH$IUPAC: InChI=1S/C7H9O3P/c8-11(9,10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,8,9,10) CH$LINK: CAS 6881-57-8 CH$LINK: INCHIKEY OGBVRMYSNSKIEF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108528.txt b/BAFG/MSBNK-BAFG-CSL2311108528.txt index fcda23ee550..5f22c7ee258 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108528.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108528.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)CP(=O)(O)O CH$IUPAC: InChI=1S/C7H9O3P/c8-11(9,10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,8,9,10) CH$LINK: CAS 6881-57-8 CH$LINK: INCHIKEY OGBVRMYSNSKIEF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108529.txt b/BAFG/MSBNK-BAFG-CSL2311108529.txt index ed441afd437..1cb6d6d476f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108529.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108529.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)CP(=O)(O)O CH$IUPAC: InChI=1S/C7H9O3P/c8-11(9,10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,8,9,10) CH$LINK: CAS 6881-57-8 CH$LINK: INCHIKEY OGBVRMYSNSKIEF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108530.txt b/BAFG/MSBNK-BAFG-CSL2311108530.txt index bbb3a74b9aa..f2ec18cff3e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108530.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108530.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)CP(=O)(O)O CH$IUPAC: InChI=1S/C7H9O3P/c8-11(9,10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,8,9,10) CH$LINK: CAS 6881-57-8 CH$LINK: INCHIKEY OGBVRMYSNSKIEF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108531.txt b/BAFG/MSBNK-BAFG-CSL2311108531.txt index 064fe977d1a..11e8a9a51da 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108531.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108531.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)CP(=O)(O)O CH$IUPAC: InChI=1S/C7H9O3P/c8-11(9,10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,8,9,10) CH$LINK: CAS 6881-57-8 CH$LINK: INCHIKEY OGBVRMYSNSKIEF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108532.txt b/BAFG/MSBNK-BAFG-CSL2311108532.txt index 373c205c279..5a704a97492 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108532.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108532.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)CP(=O)(O)O CH$IUPAC: InChI=1S/C7H9O3P/c8-11(9,10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,8,9,10) CH$LINK: CAS 6881-57-8 CH$LINK: INCHIKEY OGBVRMYSNSKIEF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108533.txt b/BAFG/MSBNK-BAFG-CSL2311108533.txt index a304ff21f79..257be988597 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108533.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108533.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)CP(=O)(O)O CH$IUPAC: InChI=1S/C7H9O3P/c8-11(9,10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,8,9,10) CH$LINK: CAS 6881-57-8 CH$LINK: INCHIKEY OGBVRMYSNSKIEF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108534.txt b/BAFG/MSBNK-BAFG-CSL2311108534.txt index 3ab468cf1ce..7023e0151cf 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108534.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108534.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)CP(=O)(O)O CH$IUPAC: InChI=1S/C7H9O3P/c8-11(9,10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,8,9,10) CH$LINK: CAS 6881-57-8 CH$LINK: INCHIKEY OGBVRMYSNSKIEF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108535.txt b/BAFG/MSBNK-BAFG-CSL2311108535.txt index da84761eec3..a2db67e0386 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108535.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108535.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)CP(=O)(O)O CH$IUPAC: InChI=1S/C7H9O3P/c8-11(9,10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,8,9,10) CH$LINK: CAS 6881-57-8 CH$LINK: INCHIKEY OGBVRMYSNSKIEF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108536.txt b/BAFG/MSBNK-BAFG-CSL2311108536.txt index cdcde431539..265afbfd34e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108536.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108536.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)CP(=O)(O)O CH$IUPAC: InChI=1S/C7H9O3P/c8-11(9,10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,8,9,10) CH$LINK: CAS 6881-57-8 CH$LINK: INCHIKEY OGBVRMYSNSKIEF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108537.txt b/BAFG/MSBNK-BAFG-CSL2311108537.txt index acd3d3245ba..eb8742d7b7b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108537.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108537.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)CP(=O)(O)O CH$IUPAC: InChI=1S/C7H9O3P/c8-11(9,10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,8,9,10) CH$LINK: CAS 6881-57-8 CH$LINK: INCHIKEY OGBVRMYSNSKIEF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108538.txt b/BAFG/MSBNK-BAFG-CSL2311108538.txt index 76a8ad1a61b..1ee38c55c13 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108538.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108538.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CCC2(CC1)CC(=O)NC2=O CH$IUPAC: InChI=1S/C9H13NO2/c11-7-6-9(8(12)10-7)4-2-1-3-5-9/h1-6H2,(H,10,11,12) CH$LINK: CAS 1197-80-4 CH$LINK: INCHIKEY BBZBYWMNNPPFKA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000130; Organic compounds; Organoheterocyclic compounds; Azaspirodecane derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108539.txt b/BAFG/MSBNK-BAFG-CSL2311108539.txt index ff46e01c4f9..f14f02bfd15 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108539.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108539.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CCC2(CC1)CC(=O)NC2=O CH$IUPAC: InChI=1S/C9H13NO2/c11-7-6-9(8(12)10-7)4-2-1-3-5-9/h1-6H2,(H,10,11,12) CH$LINK: CAS 1197-80-4 CH$LINK: INCHIKEY BBZBYWMNNPPFKA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000130; Organic compounds; Organoheterocyclic compounds; Azaspirodecane derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108540.txt b/BAFG/MSBNK-BAFG-CSL2311108540.txt index 0e7372ef911..568039bc9cc 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108540.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108540.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CCC2(CC1)CC(=O)NC2=O CH$IUPAC: InChI=1S/C9H13NO2/c11-7-6-9(8(12)10-7)4-2-1-3-5-9/h1-6H2,(H,10,11,12) CH$LINK: CAS 1197-80-4 CH$LINK: INCHIKEY BBZBYWMNNPPFKA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000130; Organic compounds; Organoheterocyclic compounds; Azaspirodecane derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108541.txt b/BAFG/MSBNK-BAFG-CSL2311108541.txt index b436a54377e..b159d21d0c2 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108541.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108541.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CCC2(CC1)CC(=O)NC2=O CH$IUPAC: InChI=1S/C9H13NO2/c11-7-6-9(8(12)10-7)4-2-1-3-5-9/h1-6H2,(H,10,11,12) CH$LINK: CAS 1197-80-4 CH$LINK: INCHIKEY BBZBYWMNNPPFKA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000130; Organic compounds; Organoheterocyclic compounds; Azaspirodecane derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108542.txt b/BAFG/MSBNK-BAFG-CSL2311108542.txt index a49ec3c38c6..4e95610c06b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108542.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108542.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CCC2(CC1)CC(=O)NC2=O CH$IUPAC: InChI=1S/C9H13NO2/c11-7-6-9(8(12)10-7)4-2-1-3-5-9/h1-6H2,(H,10,11,12) CH$LINK: CAS 1197-80-4 CH$LINK: INCHIKEY BBZBYWMNNPPFKA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000130; Organic compounds; Organoheterocyclic compounds; Azaspirodecane derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108543.txt b/BAFG/MSBNK-BAFG-CSL2311108543.txt index 1931755848b..327b9272c8f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108543.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108543.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CCC2(CC1)CC(=O)NC2=O CH$IUPAC: InChI=1S/C9H13NO2/c11-7-6-9(8(12)10-7)4-2-1-3-5-9/h1-6H2,(H,10,11,12) CH$LINK: CAS 1197-80-4 CH$LINK: INCHIKEY BBZBYWMNNPPFKA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000130; Organic compounds; Organoheterocyclic compounds; Azaspirodecane derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108544.txt b/BAFG/MSBNK-BAFG-CSL2311108544.txt index 5f468d81ffa..cf701776d94 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108544.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108544.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CCC2(CC1)CC(=O)NC2=O CH$IUPAC: InChI=1S/C9H13NO2/c11-7-6-9(8(12)10-7)4-2-1-3-5-9/h1-6H2,(H,10,11,12) CH$LINK: CAS 1197-80-4 CH$LINK: INCHIKEY BBZBYWMNNPPFKA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000130; Organic compounds; Organoheterocyclic compounds; Azaspirodecane derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108545.txt b/BAFG/MSBNK-BAFG-CSL2311108545.txt index 050c2458c59..1665881e7da 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108545.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108545.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CCC2(CC1)CC(=O)NC2=O CH$IUPAC: InChI=1S/C9H13NO2/c11-7-6-9(8(12)10-7)4-2-1-3-5-9/h1-6H2,(H,10,11,12) CH$LINK: CAS 1197-80-4 CH$LINK: INCHIKEY BBZBYWMNNPPFKA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000130; Organic compounds; Organoheterocyclic compounds; Azaspirodecane derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108546.txt b/BAFG/MSBNK-BAFG-CSL2311108546.txt index d3e0c8055ae..27c0334cd96 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108546.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108546.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CCC2(CC1)CC(=O)NC2=O CH$IUPAC: InChI=1S/C9H13NO2/c11-7-6-9(8(12)10-7)4-2-1-3-5-9/h1-6H2,(H,10,11,12) CH$LINK: CAS 1197-80-4 CH$LINK: INCHIKEY BBZBYWMNNPPFKA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000130; Organic compounds; Organoheterocyclic compounds; Azaspirodecane derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108547.txt b/BAFG/MSBNK-BAFG-CSL2311108547.txt index ed9c3392071..58c0dd5406d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108547.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108547.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CCC2(CC1)CC(=O)NC2=O CH$IUPAC: InChI=1S/C9H13NO2/c11-7-6-9(8(12)10-7)4-2-1-3-5-9/h1-6H2,(H,10,11,12) CH$LINK: CAS 1197-80-4 CH$LINK: INCHIKEY BBZBYWMNNPPFKA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000130; Organic compounds; Organoheterocyclic compounds; Azaspirodecane derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108548.txt b/BAFG/MSBNK-BAFG-CSL2311108548.txt index fa423e5bf9a..162a1639fdc 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108548.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108548.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CCC2(CC1)CC(=O)NC2=O CH$IUPAC: InChI=1S/C9H13NO2/c11-7-6-9(8(12)10-7)4-2-1-3-5-9/h1-6H2,(H,10,11,12) CH$LINK: CAS 1197-80-4 CH$LINK: INCHIKEY BBZBYWMNNPPFKA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000130; Organic compounds; Organoheterocyclic compounds; Azaspirodecane derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108549.txt b/BAFG/MSBNK-BAFG-CSL2311108549.txt index 2663c772963..61e9901e85e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108549.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108549.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CCC2(CC1)CC(=O)NC2=O CH$IUPAC: InChI=1S/C9H13NO2/c11-7-6-9(8(12)10-7)4-2-1-3-5-9/h1-6H2,(H,10,11,12) CH$LINK: CAS 1197-80-4 CH$LINK: INCHIKEY BBZBYWMNNPPFKA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000130; Organic compounds; Organoheterocyclic compounds; Azaspirodecane derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108550.txt b/BAFG/MSBNK-BAFG-CSL2311108550.txt index e82c792148e..a104fcad979 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108550.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108550.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CCC2(CC1)CC(=O)NC2=O CH$IUPAC: InChI=1S/C9H13NO2/c11-7-6-9(8(12)10-7)4-2-1-3-5-9/h1-6H2,(H,10,11,12) CH$LINK: CAS 1197-80-4 CH$LINK: INCHIKEY BBZBYWMNNPPFKA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000130; Organic compounds; Organoheterocyclic compounds; Azaspirodecane derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108551.txt b/BAFG/MSBNK-BAFG-CSL2311108551.txt index a39b4392815..4251a2683c2 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108551.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108551.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CCC2(CC1)CC(=O)NC2=O CH$IUPAC: InChI=1S/C9H13NO2/c11-7-6-9(8(12)10-7)4-2-1-3-5-9/h1-6H2,(H,10,11,12) CH$LINK: CAS 1197-80-4 CH$LINK: INCHIKEY BBZBYWMNNPPFKA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000130; Organic compounds; Organoheterocyclic compounds; Azaspirodecane derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108552.txt b/BAFG/MSBNK-BAFG-CSL2311108552.txt index b09573b40fb..50121fcd201 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108552.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108552.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CCC2(CC1)CC(=O)NC2=O CH$IUPAC: InChI=1S/C9H13NO2/c11-7-6-9(8(12)10-7)4-2-1-3-5-9/h1-6H2,(H,10,11,12) CH$LINK: CAS 1197-80-4 CH$LINK: INCHIKEY BBZBYWMNNPPFKA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000130; Organic compounds; Organoheterocyclic compounds; Azaspirodecane derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108553.txt b/BAFG/MSBNK-BAFG-CSL2311108553.txt index 801f9562d1c..c9ec1c08823 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108553.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108553.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)COP(=O)(O)OCC2=CC=CC=C2 CH$IUPAC: InChI=1S/C14H15O4P/c15-19(16,17-11-13-7-3-1-4-8-13)18-12-14-9-5-2-6-10-14/h1-10H,11-12H2,(H,15,16) CH$LINK: CAS 1623-08-1 CH$LINK: INCHIKEY HDFFVHSMHLDSLO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108554.txt b/BAFG/MSBNK-BAFG-CSL2311108554.txt index ce99608c450..46c5c7eb2b7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108554.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108554.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)COP(=O)(O)OCC2=CC=CC=C2 CH$IUPAC: InChI=1S/C14H15O4P/c15-19(16,17-11-13-7-3-1-4-8-13)18-12-14-9-5-2-6-10-14/h1-10H,11-12H2,(H,15,16) CH$LINK: CAS 1623-08-1 CH$LINK: INCHIKEY HDFFVHSMHLDSLO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108555.txt b/BAFG/MSBNK-BAFG-CSL2311108555.txt index 840e9633826..06bf22742cc 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108555.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108555.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)COP(=O)(O)OCC2=CC=CC=C2 CH$IUPAC: InChI=1S/C14H15O4P/c15-19(16,17-11-13-7-3-1-4-8-13)18-12-14-9-5-2-6-10-14/h1-10H,11-12H2,(H,15,16) CH$LINK: CAS 1623-08-1 CH$LINK: INCHIKEY HDFFVHSMHLDSLO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108556.txt b/BAFG/MSBNK-BAFG-CSL2311108556.txt index 0a77227982d..9e8e7f14ec4 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108556.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108556.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)COP(=O)(O)OCC2=CC=CC=C2 CH$IUPAC: InChI=1S/C14H15O4P/c15-19(16,17-11-13-7-3-1-4-8-13)18-12-14-9-5-2-6-10-14/h1-10H,11-12H2,(H,15,16) CH$LINK: CAS 1623-08-1 CH$LINK: INCHIKEY HDFFVHSMHLDSLO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108557.txt b/BAFG/MSBNK-BAFG-CSL2311108557.txt index b1ea729ff39..e5faea6492e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108557.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108557.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)COP(=O)(O)OCC2=CC=CC=C2 CH$IUPAC: InChI=1S/C14H15O4P/c15-19(16,17-11-13-7-3-1-4-8-13)18-12-14-9-5-2-6-10-14/h1-10H,11-12H2,(H,15,16) CH$LINK: CAS 1623-08-1 CH$LINK: INCHIKEY HDFFVHSMHLDSLO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108558.txt b/BAFG/MSBNK-BAFG-CSL2311108558.txt index 6acc5264d91..6880d24de8c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108558.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108558.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)COP(=O)(O)OCC2=CC=CC=C2 CH$IUPAC: InChI=1S/C14H15O4P/c15-19(16,17-11-13-7-3-1-4-8-13)18-12-14-9-5-2-6-10-14/h1-10H,11-12H2,(H,15,16) CH$LINK: CAS 1623-08-1 CH$LINK: INCHIKEY HDFFVHSMHLDSLO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108559.txt b/BAFG/MSBNK-BAFG-CSL2311108559.txt index 059f07fc85f..96e525b1090 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108559.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108559.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)COP(=O)(O)OCC2=CC=CC=C2 CH$IUPAC: InChI=1S/C14H15O4P/c15-19(16,17-11-13-7-3-1-4-8-13)18-12-14-9-5-2-6-10-14/h1-10H,11-12H2,(H,15,16) CH$LINK: CAS 1623-08-1 CH$LINK: INCHIKEY HDFFVHSMHLDSLO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108560.txt b/BAFG/MSBNK-BAFG-CSL2311108560.txt index 74819eddea0..d67ea5ebf0f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108560.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108560.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)COP(=O)(O)OCC2=CC=CC=C2 CH$IUPAC: InChI=1S/C14H15O4P/c15-19(16,17-11-13-7-3-1-4-8-13)18-12-14-9-5-2-6-10-14/h1-10H,11-12H2,(H,15,16) CH$LINK: CAS 1623-08-1 CH$LINK: INCHIKEY HDFFVHSMHLDSLO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108561.txt b/BAFG/MSBNK-BAFG-CSL2311108561.txt index cf1cb10d5d0..6a056cc105d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108561.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108561.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)COP(=O)(O)OCC2=CC=CC=C2 CH$IUPAC: InChI=1S/C14H15O4P/c15-19(16,17-11-13-7-3-1-4-8-13)18-12-14-9-5-2-6-10-14/h1-10H,11-12H2,(H,15,16) CH$LINK: CAS 1623-08-1 CH$LINK: INCHIKEY HDFFVHSMHLDSLO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108562.txt b/BAFG/MSBNK-BAFG-CSL2311108562.txt index 96126c80e0b..9cf05d54577 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108562.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108562.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)COP(=O)(O)OCC2=CC=CC=C2 CH$IUPAC: InChI=1S/C14H15O4P/c15-19(16,17-11-13-7-3-1-4-8-13)18-12-14-9-5-2-6-10-14/h1-10H,11-12H2,(H,15,16) CH$LINK: CAS 1623-08-1 CH$LINK: INCHIKEY HDFFVHSMHLDSLO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108563.txt b/BAFG/MSBNK-BAFG-CSL2311108563.txt index 404c0cd8d8f..adc05d30b1c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108563.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108563.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)COP(=O)(O)OCC2=CC=CC=C2 CH$IUPAC: InChI=1S/C14H15O4P/c15-19(16,17-11-13-7-3-1-4-8-13)18-12-14-9-5-2-6-10-14/h1-10H,11-12H2,(H,15,16) CH$LINK: CAS 1623-08-1 CH$LINK: INCHIKEY HDFFVHSMHLDSLO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108564.txt b/BAFG/MSBNK-BAFG-CSL2311108564.txt index 65a639982c1..a9be63368f4 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108564.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108564.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)COP(=O)(O)OCC2=CC=CC=C2 CH$IUPAC: InChI=1S/C14H15O4P/c15-19(16,17-11-13-7-3-1-4-8-13)18-12-14-9-5-2-6-10-14/h1-10H,11-12H2,(H,15,16) CH$LINK: CAS 1623-08-1 CH$LINK: INCHIKEY HDFFVHSMHLDSLO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108565.txt b/BAFG/MSBNK-BAFG-CSL2311108565.txt index a6441a919c7..4f0d9246807 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108565.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108565.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)COP(=O)(O)OCC2=CC=CC=C2 CH$IUPAC: InChI=1S/C14H15O4P/c15-19(16,17-11-13-7-3-1-4-8-13)18-12-14-9-5-2-6-10-14/h1-10H,11-12H2,(H,15,16) CH$LINK: CAS 1623-08-1 CH$LINK: INCHIKEY HDFFVHSMHLDSLO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108566.txt b/BAFG/MSBNK-BAFG-CSL2311108566.txt index a3be260c278..d7b09d5b842 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108566.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108566.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)COP(=O)(O)OCC2=CC=CC=C2 CH$IUPAC: InChI=1S/C14H15O4P/c15-19(16,17-11-13-7-3-1-4-8-13)18-12-14-9-5-2-6-10-14/h1-10H,11-12H2,(H,15,16) CH$LINK: CAS 1623-08-1 CH$LINK: INCHIKEY HDFFVHSMHLDSLO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108567.txt b/BAFG/MSBNK-BAFG-CSL2311108567.txt index d8f55fcd7f3..da4d6b4cb4d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108567.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108567.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)COP(=O)(O)OCC2=CC=CC=C2 CH$IUPAC: InChI=1S/C14H15O4P/c15-19(16,17-11-13-7-3-1-4-8-13)18-12-14-9-5-2-6-10-14/h1-10H,11-12H2,(H,15,16) CH$LINK: CAS 1623-08-1 CH$LINK: INCHIKEY HDFFVHSMHLDSLO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108568.txt b/BAFG/MSBNK-BAFG-CSL2311108568.txt index 1c2b8f984ba..4eb8d39991c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108568.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108568.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)COP(=O)(O)OCC2=CC=CC=C2 CH$IUPAC: InChI=1S/C14H15O4P/c15-19(16,17-11-13-7-3-1-4-8-13)18-12-14-9-5-2-6-10-14/h1-10H,11-12H2,(H,15,16) CH$LINK: CAS 1623-08-1 CH$LINK: INCHIKEY HDFFVHSMHLDSLO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108569.txt b/BAFG/MSBNK-BAFG-CSL2311108569.txt index bafbf3d47ec..76e45646845 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108569.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108569.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C(=O)C1=CC(=CC=C1)Cl)NC(C)(C)C CH$IUPAC: InChI=1S/C13H18ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,15H,1-4H3 CH$LINK: CAS 34911-55-2 CH$LINK: INCHIKEY SNPPWIUOZRMYNY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108570.txt b/BAFG/MSBNK-BAFG-CSL2311108570.txt index ab9bf9daeda..f18c2542db8 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108570.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108570.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C(=O)C1=CC(=CC=C1)Cl)NC(C)(C)C CH$IUPAC: InChI=1S/C13H18ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,15H,1-4H3 CH$LINK: CAS 34911-55-2 CH$LINK: INCHIKEY SNPPWIUOZRMYNY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108571.txt b/BAFG/MSBNK-BAFG-CSL2311108571.txt index 3b845357596..5d6b7d978c0 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108571.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108571.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C(=O)C1=CC(=CC=C1)Cl)NC(C)(C)C CH$IUPAC: InChI=1S/C13H18ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,15H,1-4H3 CH$LINK: CAS 34911-55-2 CH$LINK: INCHIKEY SNPPWIUOZRMYNY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108572.txt b/BAFG/MSBNK-BAFG-CSL2311108572.txt index 7331abb47af..aa59dfa0ece 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108572.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108572.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C(=O)C1=CC(=CC=C1)Cl)NC(C)(C)C CH$IUPAC: InChI=1S/C13H18ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,15H,1-4H3 CH$LINK: CAS 34911-55-2 CH$LINK: INCHIKEY SNPPWIUOZRMYNY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108573.txt b/BAFG/MSBNK-BAFG-CSL2311108573.txt index 7c9b194b877..a34dc2843b9 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108573.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108573.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C(=O)C1=CC(=CC=C1)Cl)NC(C)(C)C CH$IUPAC: InChI=1S/C13H18ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,15H,1-4H3 CH$LINK: CAS 34911-55-2 CH$LINK: INCHIKEY SNPPWIUOZRMYNY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108574.txt b/BAFG/MSBNK-BAFG-CSL2311108574.txt index ac9388743e3..e974ccead68 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108574.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108574.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C(=O)C1=CC(=CC=C1)Cl)NC(C)(C)C CH$IUPAC: InChI=1S/C13H18ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,15H,1-4H3 CH$LINK: CAS 34911-55-2 CH$LINK: INCHIKEY SNPPWIUOZRMYNY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108575.txt b/BAFG/MSBNK-BAFG-CSL2311108575.txt index bd58c004057..7f08944b29a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108575.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108575.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C(=O)C1=CC(=CC=C1)Cl)NC(C)(C)C CH$IUPAC: InChI=1S/C13H18ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,15H,1-4H3 CH$LINK: CAS 34911-55-2 CH$LINK: INCHIKEY SNPPWIUOZRMYNY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108576.txt b/BAFG/MSBNK-BAFG-CSL2311108576.txt index 53c96eb007d..3ff0e02dccb 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108576.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108576.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C(=O)C1=CC(=CC=C1)Cl)NC(C)(C)C CH$IUPAC: InChI=1S/C13H18ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,15H,1-4H3 CH$LINK: CAS 34911-55-2 CH$LINK: INCHIKEY SNPPWIUOZRMYNY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108577.txt b/BAFG/MSBNK-BAFG-CSL2311108577.txt index 18a7860c426..9d511c5cfc3 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108577.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108577.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C(=O)C1=CC(=CC=C1)Cl)NC(C)(C)C CH$IUPAC: InChI=1S/C13H18ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,15H,1-4H3 CH$LINK: CAS 34911-55-2 CH$LINK: INCHIKEY SNPPWIUOZRMYNY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108578.txt b/BAFG/MSBNK-BAFG-CSL2311108578.txt index e568bd0ed2f..2c6739df01b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108578.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108578.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C(=O)C1=CC(=CC=C1)Cl)NC(C)(C)C CH$IUPAC: InChI=1S/C13H18ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,15H,1-4H3 CH$LINK: CAS 34911-55-2 CH$LINK: INCHIKEY SNPPWIUOZRMYNY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108579.txt b/BAFG/MSBNK-BAFG-CSL2311108579.txt index 0e6f8be5986..e0f459cf5d5 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108579.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108579.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C(=O)C1=CC(=CC=C1)Cl)NC(C)(C)C CH$IUPAC: InChI=1S/C13H18ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,15H,1-4H3 CH$LINK: CAS 34911-55-2 CH$LINK: INCHIKEY SNPPWIUOZRMYNY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108580.txt b/BAFG/MSBNK-BAFG-CSL2311108580.txt index 89fba248c22..da4df7b1b1c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108580.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108580.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C(=O)C1=CC(=CC=C1)Cl)NC(C)(C)C CH$IUPAC: InChI=1S/C13H18ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,15H,1-4H3 CH$LINK: CAS 34911-55-2 CH$LINK: INCHIKEY SNPPWIUOZRMYNY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108581.txt b/BAFG/MSBNK-BAFG-CSL2311108581.txt index cc8fbf1e4ef..bb9d2a8f0ed 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108581.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108581.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C(=O)C1=CC(=CC=C1)Cl)NC(C)(C)C CH$IUPAC: InChI=1S/C13H18ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,15H,1-4H3 CH$LINK: CAS 34911-55-2 CH$LINK: INCHIKEY SNPPWIUOZRMYNY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108582.txt b/BAFG/MSBNK-BAFG-CSL2311108582.txt index 030fb504f9b..6efe8e96474 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108582.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108582.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C(=O)C1=CC(=CC=C1)Cl)NC(C)(C)C CH$IUPAC: InChI=1S/C13H18ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,15H,1-4H3 CH$LINK: CAS 34911-55-2 CH$LINK: INCHIKEY SNPPWIUOZRMYNY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108583.txt b/BAFG/MSBNK-BAFG-CSL2311108583.txt index 2bfc215dd61..77088e076d2 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108583.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108583.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C(=O)C1=CC(=CC=C1)Cl)NC(C)(C)C CH$IUPAC: InChI=1S/C13H18ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,15H,1-4H3 CH$LINK: CAS 34911-55-2 CH$LINK: INCHIKEY SNPPWIUOZRMYNY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108584.txt b/BAFG/MSBNK-BAFG-CSL2311108584.txt index 2c8b3317a92..35317b98743 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108584.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108584.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C(=O)C1=CC(=CC=C1)Cl)NC(C)(C)C CH$IUPAC: InChI=1S/C13H18ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,15H,1-4H3 CH$LINK: CAS 34911-55-2 CH$LINK: INCHIKEY SNPPWIUOZRMYNY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108585.txt b/BAFG/MSBNK-BAFG-CSL2311108585.txt index 02a24b63ae9..6c82fe6741e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108585.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108585.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)C(=C(C1=CC=CC=C1)C2=CC=CC=C2)C#N CH$IUPAC: InChI=1S/C18H15NO2/c1-2-21-18(20)16(13-19)17(14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-12H,2H2,1H3 CH$LINK: CAS 5232-99-5 CH$LINK: INCHIKEY IAJNXBNRYMEYAZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108586.txt b/BAFG/MSBNK-BAFG-CSL2311108586.txt index 92f253083fa..75db4cee6bf 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108586.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108586.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)C(=C(C1=CC=CC=C1)C2=CC=CC=C2)C#N CH$IUPAC: InChI=1S/C18H15NO2/c1-2-21-18(20)16(13-19)17(14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-12H,2H2,1H3 CH$LINK: CAS 5232-99-5 CH$LINK: INCHIKEY IAJNXBNRYMEYAZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108587.txt b/BAFG/MSBNK-BAFG-CSL2311108587.txt index 44b038d4062..a988883d380 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108587.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108587.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)C(=C(C1=CC=CC=C1)C2=CC=CC=C2)C#N CH$IUPAC: InChI=1S/C18H15NO2/c1-2-21-18(20)16(13-19)17(14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-12H,2H2,1H3 CH$LINK: CAS 5232-99-5 CH$LINK: INCHIKEY IAJNXBNRYMEYAZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108588.txt b/BAFG/MSBNK-BAFG-CSL2311108588.txt index d37f7c8c8d9..e88068e98cf 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108588.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108588.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)C(=C(C1=CC=CC=C1)C2=CC=CC=C2)C#N CH$IUPAC: InChI=1S/C18H15NO2/c1-2-21-18(20)16(13-19)17(14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-12H,2H2,1H3 CH$LINK: CAS 5232-99-5 CH$LINK: INCHIKEY IAJNXBNRYMEYAZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108589.txt b/BAFG/MSBNK-BAFG-CSL2311108589.txt index 77dca4ad37a..298480b2405 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108589.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108589.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)C(=C(C1=CC=CC=C1)C2=CC=CC=C2)C#N CH$IUPAC: InChI=1S/C18H15NO2/c1-2-21-18(20)16(13-19)17(14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-12H,2H2,1H3 CH$LINK: CAS 5232-99-5 CH$LINK: INCHIKEY IAJNXBNRYMEYAZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108590.txt b/BAFG/MSBNK-BAFG-CSL2311108590.txt index 977dfa672b8..30a620fe06e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108590.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108590.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)C(=C(C1=CC=CC=C1)C2=CC=CC=C2)C#N CH$IUPAC: InChI=1S/C18H15NO2/c1-2-21-18(20)16(13-19)17(14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-12H,2H2,1H3 CH$LINK: CAS 5232-99-5 CH$LINK: INCHIKEY IAJNXBNRYMEYAZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108591.txt b/BAFG/MSBNK-BAFG-CSL2311108591.txt index d3515153b83..12654e76f22 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108591.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108591.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)C(=C(C1=CC=CC=C1)C2=CC=CC=C2)C#N CH$IUPAC: InChI=1S/C18H15NO2/c1-2-21-18(20)16(13-19)17(14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-12H,2H2,1H3 CH$LINK: CAS 5232-99-5 CH$LINK: INCHIKEY IAJNXBNRYMEYAZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108592.txt b/BAFG/MSBNK-BAFG-CSL2311108592.txt index 98dea2ae578..193446a1c95 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108592.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108592.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)C(=C(C1=CC=CC=C1)C2=CC=CC=C2)C#N CH$IUPAC: InChI=1S/C18H15NO2/c1-2-21-18(20)16(13-19)17(14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-12H,2H2,1H3 CH$LINK: CAS 5232-99-5 CH$LINK: INCHIKEY IAJNXBNRYMEYAZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108593.txt b/BAFG/MSBNK-BAFG-CSL2311108593.txt index 825eebdb8b7..a3bcf9fd4f9 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108593.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108593.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)C(=C(C1=CC=CC=C1)C2=CC=CC=C2)C#N CH$IUPAC: InChI=1S/C18H15NO2/c1-2-21-18(20)16(13-19)17(14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-12H,2H2,1H3 CH$LINK: CAS 5232-99-5 CH$LINK: INCHIKEY IAJNXBNRYMEYAZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108594.txt b/BAFG/MSBNK-BAFG-CSL2311108594.txt index 184dd592fd6..1375a8e79fe 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108594.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108594.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)C(=C(C1=CC=CC=C1)C2=CC=CC=C2)C#N CH$IUPAC: InChI=1S/C18H15NO2/c1-2-21-18(20)16(13-19)17(14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-12H,2H2,1H3 CH$LINK: CAS 5232-99-5 CH$LINK: INCHIKEY IAJNXBNRYMEYAZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108595.txt b/BAFG/MSBNK-BAFG-CSL2311108595.txt index 2727cece406..9654122b397 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108595.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108595.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)C(=C(C1=CC=CC=C1)C2=CC=CC=C2)C#N CH$IUPAC: InChI=1S/C18H15NO2/c1-2-21-18(20)16(13-19)17(14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-12H,2H2,1H3 CH$LINK: CAS 5232-99-5 CH$LINK: INCHIKEY IAJNXBNRYMEYAZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108596.txt b/BAFG/MSBNK-BAFG-CSL2311108596.txt index fd88505711d..e1232dcf68a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108596.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108596.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)C(=C(C1=CC=CC=C1)C2=CC=CC=C2)C#N CH$IUPAC: InChI=1S/C18H15NO2/c1-2-21-18(20)16(13-19)17(14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-12H,2H2,1H3 CH$LINK: CAS 5232-99-5 CH$LINK: INCHIKEY IAJNXBNRYMEYAZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108597.txt b/BAFG/MSBNK-BAFG-CSL2311108597.txt index 48e18c05f92..ecc92a2578f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108597.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108597.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)C(=C(C1=CC=CC=C1)C2=CC=CC=C2)C#N CH$IUPAC: InChI=1S/C18H15NO2/c1-2-21-18(20)16(13-19)17(14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-12H,2H2,1H3 CH$LINK: CAS 5232-99-5 CH$LINK: INCHIKEY IAJNXBNRYMEYAZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108598.txt b/BAFG/MSBNK-BAFG-CSL2311108598.txt index 1d39f7d7e28..116dc7cbc1f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108598.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108598.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)C(=C(C1=CC=CC=C1)C2=CC=CC=C2)C#N CH$IUPAC: InChI=1S/C18H15NO2/c1-2-21-18(20)16(13-19)17(14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-12H,2H2,1H3 CH$LINK: CAS 5232-99-5 CH$LINK: INCHIKEY IAJNXBNRYMEYAZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108599.txt b/BAFG/MSBNK-BAFG-CSL2311108599.txt index 7bb3f1f9298..49232f302d1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108599.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108599.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)C(=C(C1=CC=CC=C1)C2=CC=CC=C2)C#N CH$IUPAC: InChI=1S/C18H15NO2/c1-2-21-18(20)16(13-19)17(14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-12H,2H2,1H3 CH$LINK: CAS 5232-99-5 CH$LINK: INCHIKEY IAJNXBNRYMEYAZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108600.txt b/BAFG/MSBNK-BAFG-CSL2311108600.txt index 333a279a836..e32f8ccbf17 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108600.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108600.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)C(=C(C1=CC=CC=C1)C2=CC=CC=C2)C#N CH$IUPAC: InChI=1S/C18H15NO2/c1-2-21-18(20)16(13-19)17(14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-12H,2H2,1H3 CH$LINK: CAS 5232-99-5 CH$LINK: INCHIKEY IAJNXBNRYMEYAZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108601.txt b/BAFG/MSBNK-BAFG-CSL2311108601.txt index 4431a6a314c..cd19cf3a192 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108601.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108601.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)N=CS2 CH$IUPAC: InChI=1S/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5H CH$LINK: CAS 95-16-9 CH$LINK: INCHIKEY IOJUPLGTWVMSFF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108602.txt b/BAFG/MSBNK-BAFG-CSL2311108602.txt index cea1b230c2c..fcec714ad6b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108602.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108602.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)N=CS2 CH$IUPAC: InChI=1S/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5H CH$LINK: CAS 95-16-9 CH$LINK: INCHIKEY IOJUPLGTWVMSFF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108603.txt b/BAFG/MSBNK-BAFG-CSL2311108603.txt index dedade24464..83e070dc05a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108603.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108603.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)N=CS2 CH$IUPAC: InChI=1S/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5H CH$LINK: CAS 95-16-9 CH$LINK: INCHIKEY IOJUPLGTWVMSFF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108604.txt b/BAFG/MSBNK-BAFG-CSL2311108604.txt index 888b1480248..f64c901bcac 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108604.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108604.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)N=CS2 CH$IUPAC: InChI=1S/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5H CH$LINK: CAS 95-16-9 CH$LINK: INCHIKEY IOJUPLGTWVMSFF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108605.txt b/BAFG/MSBNK-BAFG-CSL2311108605.txt index 30a84af7de6..6b169b1efe4 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108605.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108605.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)N=CS2 CH$IUPAC: InChI=1S/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5H CH$LINK: CAS 95-16-9 CH$LINK: INCHIKEY IOJUPLGTWVMSFF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108606.txt b/BAFG/MSBNK-BAFG-CSL2311108606.txt index 631b5e86a81..2b83dca7e36 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108606.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108606.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=NC(=NC=C1)NS(=O)(=O)C2=CC=C(C=C2)N CH$IUPAC: InChI=1S/C11H12N4O2S/c1-8-6-7-13-11(14-8)15-18(16,17)10-4-2-9(12)3-5-10/h2-7H,12H2,1H3,(H,13,14,15) CH$LINK: CAS 127-79-7 CH$LINK: INCHIKEY QPPBRPIAZZHUNT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108607.txt b/BAFG/MSBNK-BAFG-CSL2311108607.txt index 6baddf31f46..71d3ce9a45c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108607.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108607.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=NC(=NC=C1)NS(=O)(=O)C2=CC=C(C=C2)N CH$IUPAC: InChI=1S/C11H12N4O2S/c1-8-6-7-13-11(14-8)15-18(16,17)10-4-2-9(12)3-5-10/h2-7H,12H2,1H3,(H,13,14,15) CH$LINK: CAS 127-79-7 CH$LINK: INCHIKEY QPPBRPIAZZHUNT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108608.txt b/BAFG/MSBNK-BAFG-CSL2311108608.txt index b612ca7454b..6ec48aeccb9 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108608.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108608.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=NC(=NC=C1)NS(=O)(=O)C2=CC=C(C=C2)N CH$IUPAC: InChI=1S/C11H12N4O2S/c1-8-6-7-13-11(14-8)15-18(16,17)10-4-2-9(12)3-5-10/h2-7H,12H2,1H3,(H,13,14,15) CH$LINK: CAS 127-79-7 CH$LINK: INCHIKEY QPPBRPIAZZHUNT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108609.txt b/BAFG/MSBNK-BAFG-CSL2311108609.txt index be2cfd90bb1..2b203e14854 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108609.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108609.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=NC(=NC=C1)NS(=O)(=O)C2=CC=C(C=C2)N CH$IUPAC: InChI=1S/C11H12N4O2S/c1-8-6-7-13-11(14-8)15-18(16,17)10-4-2-9(12)3-5-10/h2-7H,12H2,1H3,(H,13,14,15) CH$LINK: CAS 127-79-7 CH$LINK: INCHIKEY QPPBRPIAZZHUNT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108610.txt b/BAFG/MSBNK-BAFG-CSL2311108610.txt index b7bcd2858eb..c232c84762e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108610.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108610.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=NC(=NC=C1)NS(=O)(=O)C2=CC=C(C=C2)N CH$IUPAC: InChI=1S/C11H12N4O2S/c1-8-6-7-13-11(14-8)15-18(16,17)10-4-2-9(12)3-5-10/h2-7H,12H2,1H3,(H,13,14,15) CH$LINK: CAS 127-79-7 CH$LINK: INCHIKEY QPPBRPIAZZHUNT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108611.txt b/BAFG/MSBNK-BAFG-CSL2311108611.txt index b5091ea2ad0..e6ff6c2441a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108611.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108611.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=NC(=NC=C1)NS(=O)(=O)C2=CC=C(C=C2)N CH$IUPAC: InChI=1S/C11H12N4O2S/c1-8-6-7-13-11(14-8)15-18(16,17)10-4-2-9(12)3-5-10/h2-7H,12H2,1H3,(H,13,14,15) CH$LINK: CAS 127-79-7 CH$LINK: INCHIKEY QPPBRPIAZZHUNT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108612.txt b/BAFG/MSBNK-BAFG-CSL2311108612.txt index 6a3f10677f3..faf97406c13 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108612.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108612.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=NC(=NC=C1)NS(=O)(=O)C2=CC=C(C=C2)N CH$IUPAC: InChI=1S/C11H12N4O2S/c1-8-6-7-13-11(14-8)15-18(16,17)10-4-2-9(12)3-5-10/h2-7H,12H2,1H3,(H,13,14,15) CH$LINK: CAS 127-79-7 CH$LINK: INCHIKEY QPPBRPIAZZHUNT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108613.txt b/BAFG/MSBNK-BAFG-CSL2311108613.txt index a1bfb6a6c0e..4275ee313d5 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108613.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108613.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=NC(=NC=C1)NS(=O)(=O)C2=CC=C(C=C2)N CH$IUPAC: InChI=1S/C11H12N4O2S/c1-8-6-7-13-11(14-8)15-18(16,17)10-4-2-9(12)3-5-10/h2-7H,12H2,1H3,(H,13,14,15) CH$LINK: CAS 127-79-7 CH$LINK: INCHIKEY QPPBRPIAZZHUNT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108614.txt b/BAFG/MSBNK-BAFG-CSL2311108614.txt index 98bc9454904..88c372210f1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108614.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108614.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=NC(=NC=C1)NS(=O)(=O)C2=CC=C(C=C2)N CH$IUPAC: InChI=1S/C11H12N4O2S/c1-8-6-7-13-11(14-8)15-18(16,17)10-4-2-9(12)3-5-10/h2-7H,12H2,1H3,(H,13,14,15) CH$LINK: CAS 127-79-7 CH$LINK: INCHIKEY QPPBRPIAZZHUNT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108615.txt b/BAFG/MSBNK-BAFG-CSL2311108615.txt index c0f51db6a6f..8ffef2936e2 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108615.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108615.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=NC(=NC=C1)NS(=O)(=O)C2=CC=C(C=C2)N CH$IUPAC: InChI=1S/C11H12N4O2S/c1-8-6-7-13-11(14-8)15-18(16,17)10-4-2-9(12)3-5-10/h2-7H,12H2,1H3,(H,13,14,15) CH$LINK: CAS 127-79-7 CH$LINK: INCHIKEY QPPBRPIAZZHUNT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108616.txt b/BAFG/MSBNK-BAFG-CSL2311108616.txt index 87d80480b95..919cebf7558 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108616.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108616.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=NC(=NC=C1)NS(=O)(=O)C2=CC=C(C=C2)N CH$IUPAC: InChI=1S/C11H12N4O2S/c1-8-6-7-13-11(14-8)15-18(16,17)10-4-2-9(12)3-5-10/h2-7H,12H2,1H3,(H,13,14,15) CH$LINK: CAS 127-79-7 CH$LINK: INCHIKEY QPPBRPIAZZHUNT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108617.txt b/BAFG/MSBNK-BAFG-CSL2311108617.txt index 8589bd8cffc..2a822430e01 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108617.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108617.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=NC(=NC=C1)NS(=O)(=O)C2=CC=C(C=C2)N CH$IUPAC: InChI=1S/C11H12N4O2S/c1-8-6-7-13-11(14-8)15-18(16,17)10-4-2-9(12)3-5-10/h2-7H,12H2,1H3,(H,13,14,15) CH$LINK: CAS 127-79-7 CH$LINK: INCHIKEY QPPBRPIAZZHUNT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108618.txt b/BAFG/MSBNK-BAFG-CSL2311108618.txt index 03656f9d349..d71ac4fb57f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108618.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108618.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=NC(=NC=C1)NS(=O)(=O)C2=CC=C(C=C2)N CH$IUPAC: InChI=1S/C11H12N4O2S/c1-8-6-7-13-11(14-8)15-18(16,17)10-4-2-9(12)3-5-10/h2-7H,12H2,1H3,(H,13,14,15) CH$LINK: CAS 127-79-7 CH$LINK: INCHIKEY QPPBRPIAZZHUNT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108619.txt b/BAFG/MSBNK-BAFG-CSL2311108619.txt index 7ea883d8a56..dbaea681b63 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108619.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108619.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=NC(=NC=C1)NS(=O)(=O)C2=CC=C(C=C2)N CH$IUPAC: InChI=1S/C11H12N4O2S/c1-8-6-7-13-11(14-8)15-18(16,17)10-4-2-9(12)3-5-10/h2-7H,12H2,1H3,(H,13,14,15) CH$LINK: CAS 127-79-7 CH$LINK: INCHIKEY QPPBRPIAZZHUNT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108620.txt b/BAFG/MSBNK-BAFG-CSL2311108620.txt index ab97e79d4e8..34b0a7e5e3b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108620.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108620.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=NC(=NC=C1)NS(=O)(=O)C2=CC=C(C=C2)N CH$IUPAC: InChI=1S/C11H12N4O2S/c1-8-6-7-13-11(14-8)15-18(16,17)10-4-2-9(12)3-5-10/h2-7H,12H2,1H3,(H,13,14,15) CH$LINK: CAS 127-79-7 CH$LINK: INCHIKEY QPPBRPIAZZHUNT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108621.txt b/BAFG/MSBNK-BAFG-CSL2311108621.txt index 336170bd801..c1783305003 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108621.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108621.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=NC(=NC=C1)NS(=O)(=O)C2=CC=C(C=C2)N CH$IUPAC: InChI=1S/C11H12N4O2S/c1-8-6-7-13-11(14-8)15-18(16,17)10-4-2-9(12)3-5-10/h2-7H,12H2,1H3,(H,13,14,15) CH$LINK: CAS 127-79-7 CH$LINK: INCHIKEY QPPBRPIAZZHUNT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108622.txt b/BAFG/MSBNK-BAFG-CSL2311108622.txt index b7fb56dbcf9..1e76ed0b92a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108622.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108622.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)NC1=CC=CC(=C1C)N CH$IUPAC: InChI=1S/C10H14N2O2/c1-3-14-10(13)12-9-6-4-5-8(11)7(9)2/h4-6H,3,11H2,1-2H3,(H,12,13) CH$LINK: CAS 1016755-26-2 CH$LINK: INCHIKEY CUARKGNESAJPQR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004714; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108623.txt b/BAFG/MSBNK-BAFG-CSL2311108623.txt index bd374b6380e..b165aa17bf5 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108623.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108623.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)NC1=CC=CC(=C1C)N CH$IUPAC: InChI=1S/C10H14N2O2/c1-3-14-10(13)12-9-6-4-5-8(11)7(9)2/h4-6H,3,11H2,1-2H3,(H,12,13) CH$LINK: CAS 1016755-26-2 CH$LINK: INCHIKEY CUARKGNESAJPQR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004714; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108624.txt b/BAFG/MSBNK-BAFG-CSL2311108624.txt index 59490528aa4..849fb933bf0 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108624.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108624.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)NC1=CC=CC(=C1C)N CH$IUPAC: InChI=1S/C10H14N2O2/c1-3-14-10(13)12-9-6-4-5-8(11)7(9)2/h4-6H,3,11H2,1-2H3,(H,12,13) CH$LINK: CAS 1016755-26-2 CH$LINK: INCHIKEY CUARKGNESAJPQR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004714; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108625.txt b/BAFG/MSBNK-BAFG-CSL2311108625.txt index 9235743999c..cbb4d17716e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108625.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108625.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)NC1=CC=CC(=C1C)N CH$IUPAC: InChI=1S/C10H14N2O2/c1-3-14-10(13)12-9-6-4-5-8(11)7(9)2/h4-6H,3,11H2,1-2H3,(H,12,13) CH$LINK: CAS 1016755-26-2 CH$LINK: INCHIKEY CUARKGNESAJPQR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004714; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108626.txt b/BAFG/MSBNK-BAFG-CSL2311108626.txt index 25da241743c..f93bcd1fcf3 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108626.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108626.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)NC1=CC=CC(=C1C)N CH$IUPAC: InChI=1S/C10H14N2O2/c1-3-14-10(13)12-9-6-4-5-8(11)7(9)2/h4-6H,3,11H2,1-2H3,(H,12,13) CH$LINK: CAS 1016755-26-2 CH$LINK: INCHIKEY CUARKGNESAJPQR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004714; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108627.txt b/BAFG/MSBNK-BAFG-CSL2311108627.txt index ea0eda4a0e2..24aa2a5380b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108627.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108627.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)NC1=CC=CC(=C1C)N CH$IUPAC: InChI=1S/C10H14N2O2/c1-3-14-10(13)12-9-6-4-5-8(11)7(9)2/h4-6H,3,11H2,1-2H3,(H,12,13) CH$LINK: CAS 1016755-26-2 CH$LINK: INCHIKEY CUARKGNESAJPQR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004714; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108628.txt b/BAFG/MSBNK-BAFG-CSL2311108628.txt index a1a298a19bf..f17e9bc5901 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108628.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108628.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)NC1=CC=CC(=C1C)N CH$IUPAC: InChI=1S/C10H14N2O2/c1-3-14-10(13)12-9-6-4-5-8(11)7(9)2/h4-6H,3,11H2,1-2H3,(H,12,13) CH$LINK: CAS 1016755-26-2 CH$LINK: INCHIKEY CUARKGNESAJPQR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004714; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108629.txt b/BAFG/MSBNK-BAFG-CSL2311108629.txt index 9ef4a3b922d..3a941e56447 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108629.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108629.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)NC1=CC=CC(=C1C)N CH$IUPAC: InChI=1S/C10H14N2O2/c1-3-14-10(13)12-9-6-4-5-8(11)7(9)2/h4-6H,3,11H2,1-2H3,(H,12,13) CH$LINK: CAS 1016755-26-2 CH$LINK: INCHIKEY CUARKGNESAJPQR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004714; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108630.txt b/BAFG/MSBNK-BAFG-CSL2311108630.txt index e9237f27cda..2c632c5d588 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108630.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108630.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)NC1=CC=CC(=C1C)N CH$IUPAC: InChI=1S/C10H14N2O2/c1-3-14-10(13)12-9-6-4-5-8(11)7(9)2/h4-6H,3,11H2,1-2H3,(H,12,13) CH$LINK: CAS 1016755-26-2 CH$LINK: INCHIKEY CUARKGNESAJPQR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004714; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108631.txt b/BAFG/MSBNK-BAFG-CSL2311108631.txt index 2117c9d0cbf..78dcace9c42 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108631.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108631.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)NC1=CC=CC(=C1C)N CH$IUPAC: InChI=1S/C10H14N2O2/c1-3-14-10(13)12-9-6-4-5-8(11)7(9)2/h4-6H,3,11H2,1-2H3,(H,12,13) CH$LINK: CAS 1016755-26-2 CH$LINK: INCHIKEY CUARKGNESAJPQR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004714; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108632.txt b/BAFG/MSBNK-BAFG-CSL2311108632.txt index 5ef90e3dfee..ab5b0e4b7a1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108632.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108632.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)NC1=CC=CC(=C1C)N CH$IUPAC: InChI=1S/C10H14N2O2/c1-3-14-10(13)12-9-6-4-5-8(11)7(9)2/h4-6H,3,11H2,1-2H3,(H,12,13) CH$LINK: CAS 1016755-26-2 CH$LINK: INCHIKEY CUARKGNESAJPQR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004714; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108633.txt b/BAFG/MSBNK-BAFG-CSL2311108633.txt index 4cac3f79b6e..797f5e630c5 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108633.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108633.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)NC1=CC=CC(=C1C)N CH$IUPAC: InChI=1S/C10H14N2O2/c1-3-14-10(13)12-9-6-4-5-8(11)7(9)2/h4-6H,3,11H2,1-2H3,(H,12,13) CH$LINK: CAS 1016755-26-2 CH$LINK: INCHIKEY CUARKGNESAJPQR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004714; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108634.txt b/BAFG/MSBNK-BAFG-CSL2311108634.txt index 9c38e4e7427..ff5a9fdab7e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108634.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108634.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)NC1=CC=CC(=C1C)N CH$IUPAC: InChI=1S/C10H14N2O2/c1-3-14-10(13)12-9-6-4-5-8(11)7(9)2/h4-6H,3,11H2,1-2H3,(H,12,13) CH$LINK: CAS 1016755-26-2 CH$LINK: INCHIKEY CUARKGNESAJPQR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004714; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108635.txt b/BAFG/MSBNK-BAFG-CSL2311108635.txt index f1b6ddb68e3..cfbe6ce81d0 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108635.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108635.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)NC1=CC=CC(=C1C)N CH$IUPAC: InChI=1S/C10H14N2O2/c1-3-14-10(13)12-9-6-4-5-8(11)7(9)2/h4-6H,3,11H2,1-2H3,(H,12,13) CH$LINK: CAS 1016755-26-2 CH$LINK: INCHIKEY CUARKGNESAJPQR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004714; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108636.txt b/BAFG/MSBNK-BAFG-CSL2311108636.txt index 8838b025af6..3526bbd92c7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108636.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108636.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)NC1=CC=CC(=C1C)N CH$IUPAC: InChI=1S/C10H14N2O2/c1-3-14-10(13)12-9-6-4-5-8(11)7(9)2/h4-6H,3,11H2,1-2H3,(H,12,13) CH$LINK: CAS 1016755-26-2 CH$LINK: INCHIKEY CUARKGNESAJPQR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004714; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108637.txt b/BAFG/MSBNK-BAFG-CSL2311108637.txt index 8881fca3aee..283f69a5ad6 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108637.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108637.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)NC1=CC=CC(=C1C)N CH$IUPAC: InChI=1S/C10H14N2O2/c1-3-14-10(13)12-9-6-4-5-8(11)7(9)2/h4-6H,3,11H2,1-2H3,(H,12,13) CH$LINK: CAS 1016755-26-2 CH$LINK: INCHIKEY CUARKGNESAJPQR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004714; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108638.txt b/BAFG/MSBNK-BAFG-CSL2311108638.txt index a907b16a0c6..50206bd0a45 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108638.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108638.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)C(=O)C(=CC1=CC(=C(C(=C1)O)O)[N+](=O)[O-])C#N CH$IUPAC: InChI=1S/C14H15N3O5/c1-3-16(4-2)14(20)10(8-15)5-9-6-11(17(21)22)13(19)12(18)7-9/h5-7,18-19H,3-4H2,1-2H3 CH$LINK: CAS 130929-57-6 CH$LINK: INCHIKEY JRURYQJSLYLRLN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001391; Organic compounds; Phenylpropanoids and polyketides; Cinnamic acids and derivatives; Hydroxycinnamic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108639.txt b/BAFG/MSBNK-BAFG-CSL2311108639.txt index 37e300c9f2f..74f260b5dd0 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108639.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108639.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)C(=O)C(=CC1=CC(=C(C(=C1)O)O)[N+](=O)[O-])C#N CH$IUPAC: InChI=1S/C14H15N3O5/c1-3-16(4-2)14(20)10(8-15)5-9-6-11(17(21)22)13(19)12(18)7-9/h5-7,18-19H,3-4H2,1-2H3 CH$LINK: CAS 130929-57-6 CH$LINK: INCHIKEY JRURYQJSLYLRLN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001391; Organic compounds; Phenylpropanoids and polyketides; Cinnamic acids and derivatives; Hydroxycinnamic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108640.txt b/BAFG/MSBNK-BAFG-CSL2311108640.txt index bbe5194d8a5..43a80a70720 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108640.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108640.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)C(=O)C(=CC1=CC(=C(C(=C1)O)O)[N+](=O)[O-])C#N CH$IUPAC: InChI=1S/C14H15N3O5/c1-3-16(4-2)14(20)10(8-15)5-9-6-11(17(21)22)13(19)12(18)7-9/h5-7,18-19H,3-4H2,1-2H3 CH$LINK: CAS 130929-57-6 CH$LINK: INCHIKEY JRURYQJSLYLRLN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001391; Organic compounds; Phenylpropanoids and polyketides; Cinnamic acids and derivatives; Hydroxycinnamic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108641.txt b/BAFG/MSBNK-BAFG-CSL2311108641.txt index 7666a28234e..455d1853bac 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108641.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108641.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)C(=O)C(=CC1=CC(=C(C(=C1)O)O)[N+](=O)[O-])C#N CH$IUPAC: InChI=1S/C14H15N3O5/c1-3-16(4-2)14(20)10(8-15)5-9-6-11(17(21)22)13(19)12(18)7-9/h5-7,18-19H,3-4H2,1-2H3 CH$LINK: CAS 130929-57-6 CH$LINK: INCHIKEY JRURYQJSLYLRLN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001391; Organic compounds; Phenylpropanoids and polyketides; Cinnamic acids and derivatives; Hydroxycinnamic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108642.txt b/BAFG/MSBNK-BAFG-CSL2311108642.txt index 61914428251..ad34382e8f2 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108642.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108642.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)C(=O)C(=CC1=CC(=C(C(=C1)O)O)[N+](=O)[O-])C#N CH$IUPAC: InChI=1S/C14H15N3O5/c1-3-16(4-2)14(20)10(8-15)5-9-6-11(17(21)22)13(19)12(18)7-9/h5-7,18-19H,3-4H2,1-2H3 CH$LINK: CAS 130929-57-6 CH$LINK: INCHIKEY JRURYQJSLYLRLN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001391; Organic compounds; Phenylpropanoids and polyketides; Cinnamic acids and derivatives; Hydroxycinnamic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108643.txt b/BAFG/MSBNK-BAFG-CSL2311108643.txt index 6270271f3ef..d58bd68f470 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108643.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108643.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)C(=O)C(=CC1=CC(=C(C(=C1)O)O)[N+](=O)[O-])C#N CH$IUPAC: InChI=1S/C14H15N3O5/c1-3-16(4-2)14(20)10(8-15)5-9-6-11(17(21)22)13(19)12(18)7-9/h5-7,18-19H,3-4H2,1-2H3 CH$LINK: CAS 130929-57-6 CH$LINK: INCHIKEY JRURYQJSLYLRLN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001391; Organic compounds; Phenylpropanoids and polyketides; Cinnamic acids and derivatives; Hydroxycinnamic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108644.txt b/BAFG/MSBNK-BAFG-CSL2311108644.txt index 16356dc2488..8198fa7a6cd 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108644.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108644.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)C(=O)C(=CC1=CC(=C(C(=C1)O)O)[N+](=O)[O-])C#N CH$IUPAC: InChI=1S/C14H15N3O5/c1-3-16(4-2)14(20)10(8-15)5-9-6-11(17(21)22)13(19)12(18)7-9/h5-7,18-19H,3-4H2,1-2H3 CH$LINK: CAS 130929-57-6 CH$LINK: INCHIKEY JRURYQJSLYLRLN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001391; Organic compounds; Phenylpropanoids and polyketides; Cinnamic acids and derivatives; Hydroxycinnamic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108645.txt b/BAFG/MSBNK-BAFG-CSL2311108645.txt index d133487fb8a..85254812020 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108645.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108645.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)C(=O)C(=CC1=CC(=C(C(=C1)O)O)[N+](=O)[O-])C#N CH$IUPAC: InChI=1S/C14H15N3O5/c1-3-16(4-2)14(20)10(8-15)5-9-6-11(17(21)22)13(19)12(18)7-9/h5-7,18-19H,3-4H2,1-2H3 CH$LINK: CAS 130929-57-6 CH$LINK: INCHIKEY JRURYQJSLYLRLN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001391; Organic compounds; Phenylpropanoids and polyketides; Cinnamic acids and derivatives; Hydroxycinnamic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108646.txt b/BAFG/MSBNK-BAFG-CSL2311108646.txt index e67a1af2c5f..4bd2f5cee85 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108646.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108646.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)C(=O)C(=CC1=CC(=C(C(=C1)O)O)[N+](=O)[O-])C#N CH$IUPAC: InChI=1S/C14H15N3O5/c1-3-16(4-2)14(20)10(8-15)5-9-6-11(17(21)22)13(19)12(18)7-9/h5-7,18-19H,3-4H2,1-2H3 CH$LINK: CAS 130929-57-6 CH$LINK: INCHIKEY JRURYQJSLYLRLN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001391; Organic compounds; Phenylpropanoids and polyketides; Cinnamic acids and derivatives; Hydroxycinnamic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108647.txt b/BAFG/MSBNK-BAFG-CSL2311108647.txt index c9a60a0fba2..50011955fec 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108647.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108647.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)C(=O)C(=CC1=CC(=C(C(=C1)O)O)[N+](=O)[O-])C#N CH$IUPAC: InChI=1S/C14H15N3O5/c1-3-16(4-2)14(20)10(8-15)5-9-6-11(17(21)22)13(19)12(18)7-9/h5-7,18-19H,3-4H2,1-2H3 CH$LINK: CAS 130929-57-6 CH$LINK: INCHIKEY JRURYQJSLYLRLN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001391; Organic compounds; Phenylpropanoids and polyketides; Cinnamic acids and derivatives; Hydroxycinnamic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108648.txt b/BAFG/MSBNK-BAFG-CSL2311108648.txt index 50152cbfe7d..a8cd34d7308 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108648.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108648.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)C(=O)C(=CC1=CC(=C(C(=C1)O)O)[N+](=O)[O-])C#N CH$IUPAC: InChI=1S/C14H15N3O5/c1-3-16(4-2)14(20)10(8-15)5-9-6-11(17(21)22)13(19)12(18)7-9/h5-7,18-19H,3-4H2,1-2H3 CH$LINK: CAS 130929-57-6 CH$LINK: INCHIKEY JRURYQJSLYLRLN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001391; Organic compounds; Phenylpropanoids and polyketides; Cinnamic acids and derivatives; Hydroxycinnamic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108649.txt b/BAFG/MSBNK-BAFG-CSL2311108649.txt index d5b68ee9ef6..ba5e6fc37d9 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108649.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108649.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)C(=O)C(=CC1=CC(=C(C(=C1)O)O)[N+](=O)[O-])C#N CH$IUPAC: InChI=1S/C14H15N3O5/c1-3-16(4-2)14(20)10(8-15)5-9-6-11(17(21)22)13(19)12(18)7-9/h5-7,18-19H,3-4H2,1-2H3 CH$LINK: CAS 130929-57-6 CH$LINK: INCHIKEY JRURYQJSLYLRLN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001391; Organic compounds; Phenylpropanoids and polyketides; Cinnamic acids and derivatives; Hydroxycinnamic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108650.txt b/BAFG/MSBNK-BAFG-CSL2311108650.txt index 87d77710e64..a51e6f32659 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108650.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108650.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)C(=O)C(=CC1=CC(=C(C(=C1)O)O)[N+](=O)[O-])C#N CH$IUPAC: InChI=1S/C14H15N3O5/c1-3-16(4-2)14(20)10(8-15)5-9-6-11(17(21)22)13(19)12(18)7-9/h5-7,18-19H,3-4H2,1-2H3 CH$LINK: CAS 130929-57-6 CH$LINK: INCHIKEY JRURYQJSLYLRLN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001391; Organic compounds; Phenylpropanoids and polyketides; Cinnamic acids and derivatives; Hydroxycinnamic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108651.txt b/BAFG/MSBNK-BAFG-CSL2311108651.txt index bc4c90644b7..235442229e7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108651.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108651.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)C(=O)C(=CC1=CC(=C(C(=C1)O)O)[N+](=O)[O-])C#N CH$IUPAC: InChI=1S/C14H15N3O5/c1-3-16(4-2)14(20)10(8-15)5-9-6-11(17(21)22)13(19)12(18)7-9/h5-7,18-19H,3-4H2,1-2H3 CH$LINK: CAS 130929-57-6 CH$LINK: INCHIKEY JRURYQJSLYLRLN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001391; Organic compounds; Phenylpropanoids and polyketides; Cinnamic acids and derivatives; Hydroxycinnamic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108652.txt b/BAFG/MSBNK-BAFG-CSL2311108652.txt index 679683edb04..53307ec695f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108652.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108652.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)C(=O)C(=CC1=CC(=C(C(=C1)O)O)[N+](=O)[O-])C#N CH$IUPAC: InChI=1S/C14H15N3O5/c1-3-16(4-2)14(20)10(8-15)5-9-6-11(17(21)22)13(19)12(18)7-9/h5-7,18-19H,3-4H2,1-2H3 CH$LINK: CAS 130929-57-6 CH$LINK: INCHIKEY JRURYQJSLYLRLN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001391; Organic compounds; Phenylpropanoids and polyketides; Cinnamic acids and derivatives; Hydroxycinnamic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108653.txt b/BAFG/MSBNK-BAFG-CSL2311108653.txt index 003f9324cfd..d65a199ec6f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108653.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108653.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN(CC)C(=O)C(=CC1=CC(=C(C(=C1)O)O)[N+](=O)[O-])C#N CH$IUPAC: InChI=1S/C14H15N3O5/c1-3-16(4-2)14(20)10(8-15)5-9-6-11(17(21)22)13(19)12(18)7-9/h5-7,18-19H,3-4H2,1-2H3 CH$LINK: CAS 130929-57-6 CH$LINK: INCHIKEY JRURYQJSLYLRLN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001391; Organic compounds; Phenylpropanoids and polyketides; Cinnamic acids and derivatives; Hydroxycinnamic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108667.txt b/BAFG/MSBNK-BAFG-CSL2311108667.txt index 4660dda16cf..bd94514fb9f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108667.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108667.txt @@ -15,6 +15,7 @@ CH$SMILES: CNCCC(C1=CC=CS1)OC2=CC=CC3=CC=CC=C32 CH$IUPAC: InChI=1S/C18H19NOS/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16/h2-10,13,17,19H,11-12H2,1H3 CH$LINK: CAS 116539-59-4 CH$LINK: INCHIKEY ZEUITGRIYCTCEM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000023; Organic compounds; Benzenoids; Naphthalenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108668.txt b/BAFG/MSBNK-BAFG-CSL2311108668.txt index 5178ca3be35..6ee8c126999 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108668.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108668.txt @@ -15,6 +15,7 @@ CH$SMILES: CNCCC(C1=CC=CS1)OC2=CC=CC3=CC=CC=C32 CH$IUPAC: InChI=1S/C18H19NOS/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16/h2-10,13,17,19H,11-12H2,1H3 CH$LINK: CAS 116539-59-4 CH$LINK: INCHIKEY ZEUITGRIYCTCEM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000023; Organic compounds; Benzenoids; Naphthalenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108669.txt b/BAFG/MSBNK-BAFG-CSL2311108669.txt index 5827fecae61..aa29f6741b6 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108669.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108669.txt @@ -15,6 +15,7 @@ CH$SMILES: CNCCC(C1=CC=CS1)OC2=CC=CC3=CC=CC=C32 CH$IUPAC: InChI=1S/C18H19NOS/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16/h2-10,13,17,19H,11-12H2,1H3 CH$LINK: CAS 116539-59-4 CH$LINK: INCHIKEY ZEUITGRIYCTCEM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000023; Organic compounds; Benzenoids; Naphthalenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108670.txt b/BAFG/MSBNK-BAFG-CSL2311108670.txt index 441aefd4f51..7e31deee4b0 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108670.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108670.txt @@ -15,6 +15,7 @@ CH$SMILES: CNCCC(C1=CC=CS1)OC2=CC=CC3=CC=CC=C32 CH$IUPAC: InChI=1S/C18H19NOS/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16/h2-10,13,17,19H,11-12H2,1H3 CH$LINK: CAS 116539-59-4 CH$LINK: INCHIKEY ZEUITGRIYCTCEM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000023; Organic compounds; Benzenoids; Naphthalenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108671.txt b/BAFG/MSBNK-BAFG-CSL2311108671.txt index 0f51dea5139..29506ccba8d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108671.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108671.txt @@ -15,6 +15,7 @@ CH$SMILES: CNCCC(C1=CC=CS1)OC2=CC=CC3=CC=CC=C32 CH$IUPAC: InChI=1S/C18H19NOS/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16/h2-10,13,17,19H,11-12H2,1H3 CH$LINK: CAS 116539-59-4 CH$LINK: INCHIKEY ZEUITGRIYCTCEM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000023; Organic compounds; Benzenoids; Naphthalenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108672.txt b/BAFG/MSBNK-BAFG-CSL2311108672.txt index c90b8e348d1..62ea710557e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108672.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108672.txt @@ -15,6 +15,7 @@ CH$SMILES: CNCCC(C1=CC=CS1)OC2=CC=CC3=CC=CC=C32 CH$IUPAC: InChI=1S/C18H19NOS/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16/h2-10,13,17,19H,11-12H2,1H3 CH$LINK: CAS 116539-59-4 CH$LINK: INCHIKEY ZEUITGRIYCTCEM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000023; Organic compounds; Benzenoids; Naphthalenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108673.txt b/BAFG/MSBNK-BAFG-CSL2311108673.txt index a7c3897942e..004b2b76519 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108673.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108673.txt @@ -15,6 +15,7 @@ CH$SMILES: CNCCC(C1=CC=CS1)OC2=CC=CC3=CC=CC=C32 CH$IUPAC: InChI=1S/C18H19NOS/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16/h2-10,13,17,19H,11-12H2,1H3 CH$LINK: CAS 116539-59-4 CH$LINK: INCHIKEY ZEUITGRIYCTCEM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000023; Organic compounds; Benzenoids; Naphthalenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108674.txt b/BAFG/MSBNK-BAFG-CSL2311108674.txt index 4c677a070ae..ddeb32a9134 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108674.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108674.txt @@ -15,6 +15,7 @@ CH$SMILES: CNCCC(C1=CC=CS1)OC2=CC=CC3=CC=CC=C32 CH$IUPAC: InChI=1S/C18H19NOS/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16/h2-10,13,17,19H,11-12H2,1H3 CH$LINK: CAS 116539-59-4 CH$LINK: INCHIKEY ZEUITGRIYCTCEM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000023; Organic compounds; Benzenoids; Naphthalenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108675.txt b/BAFG/MSBNK-BAFG-CSL2311108675.txt index 398848659a5..8812ed021ef 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108675.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108675.txt @@ -15,6 +15,7 @@ CH$SMILES: CNCCC(C1=CC=CS1)OC2=CC=CC3=CC=CC=C32 CH$IUPAC: InChI=1S/C18H19NOS/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16/h2-10,13,17,19H,11-12H2,1H3 CH$LINK: CAS 116539-59-4 CH$LINK: INCHIKEY ZEUITGRIYCTCEM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000023; Organic compounds; Benzenoids; Naphthalenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108676.txt b/BAFG/MSBNK-BAFG-CSL2311108676.txt index 2033001503c..50391605a43 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108676.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108676.txt @@ -15,6 +15,7 @@ CH$SMILES: CNCCC(C1=CC=CS1)OC2=CC=CC3=CC=CC=C32 CH$IUPAC: InChI=1S/C18H19NOS/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16/h2-10,13,17,19H,11-12H2,1H3 CH$LINK: CAS 116539-59-4 CH$LINK: INCHIKEY ZEUITGRIYCTCEM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000023; Organic compounds; Benzenoids; Naphthalenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108677.txt b/BAFG/MSBNK-BAFG-CSL2311108677.txt index cede0f72acc..89afd320a69 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108677.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108677.txt @@ -15,6 +15,7 @@ CH$SMILES: CNCCC(C1=CC=CS1)OC2=CC=CC3=CC=CC=C32 CH$IUPAC: InChI=1S/C18H19NOS/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16/h2-10,13,17,19H,11-12H2,1H3 CH$LINK: CAS 116539-59-4 CH$LINK: INCHIKEY ZEUITGRIYCTCEM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000023; Organic compounds; Benzenoids; Naphthalenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108678.txt b/BAFG/MSBNK-BAFG-CSL2311108678.txt index f0d4a2b2880..ead0ba25d19 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108678.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108678.txt @@ -15,6 +15,7 @@ CH$SMILES: CNCCC(C1=CC=CS1)OC2=CC=CC3=CC=CC=C32 CH$IUPAC: InChI=1S/C18H19NOS/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16/h2-10,13,17,19H,11-12H2,1H3 CH$LINK: CAS 116539-59-4 CH$LINK: INCHIKEY ZEUITGRIYCTCEM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000023; Organic compounds; Benzenoids; Naphthalenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108679.txt b/BAFG/MSBNK-BAFG-CSL2311108679.txt index 1528a5c4872..44554f25e80 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108679.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108679.txt @@ -15,6 +15,7 @@ CH$SMILES: CNCCC(C1=CC=CS1)OC2=CC=CC3=CC=CC=C32 CH$IUPAC: InChI=1S/C18H19NOS/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16/h2-10,13,17,19H,11-12H2,1H3 CH$LINK: CAS 116539-59-4 CH$LINK: INCHIKEY ZEUITGRIYCTCEM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000023; Organic compounds; Benzenoids; Naphthalenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108680.txt b/BAFG/MSBNK-BAFG-CSL2311108680.txt index 00fdb89b265..764b4849d85 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108680.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108680.txt @@ -15,6 +15,7 @@ CH$SMILES: CNCCC(C1=CC=CS1)OC2=CC=CC3=CC=CC=C32 CH$IUPAC: InChI=1S/C18H19NOS/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16/h2-10,13,17,19H,11-12H2,1H3 CH$LINK: CAS 116539-59-4 CH$LINK: INCHIKEY ZEUITGRIYCTCEM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000023; Organic compounds; Benzenoids; Naphthalenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108681.txt b/BAFG/MSBNK-BAFG-CSL2311108681.txt index 96938665f4f..71e46b8011b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108681.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108681.txt @@ -15,6 +15,7 @@ CH$SMILES: CNCCC(C1=CC=CS1)OC2=CC=CC3=CC=CC=C32 CH$IUPAC: InChI=1S/C18H19NOS/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16/h2-10,13,17,19H,11-12H2,1H3 CH$LINK: CAS 116539-59-4 CH$LINK: INCHIKEY ZEUITGRIYCTCEM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000023; Organic compounds; Benzenoids; Naphthalenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108682.txt b/BAFG/MSBNK-BAFG-CSL2311108682.txt index 7e1b06d8067..9672f33d61c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108682.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108682.txt @@ -15,6 +15,7 @@ CH$SMILES: CNCCC(C1=CC=CS1)OC2=CC=CC3=CC=CC=C32 CH$IUPAC: InChI=1S/C18H19NOS/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16/h2-10,13,17,19H,11-12H2,1H3 CH$LINK: CAS 116539-59-4 CH$LINK: INCHIKEY ZEUITGRIYCTCEM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000023; Organic compounds; Benzenoids; Naphthalenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108683.txt b/BAFG/MSBNK-BAFG-CSL2311108683.txt index 444957b7c35..292612b69b5 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108683.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108683.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=CC=C1C(=N)N)OCCCCCCOC2=CC=C(C=C2)C(=N)N CH$IUPAC: InChI=1S/C20H26N4O2/c21-19(22)15-5-9-17(10-6-15)25-13-3-1-2-4-14-26-18-11-7-16(8-12-18)20(23)24/h5-12H,1-4,13-14H2,(H3,21,22)(H3,23,24) CH$LINK: CAS 3811-75-4 CH$LINK: INCHIKEY OQLKNTOKMBVBKV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002341; Organic compounds; Benzenoids; Phenol ethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108684.txt b/BAFG/MSBNK-BAFG-CSL2311108684.txt index 74b9dcf5775..66ee0abec65 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108684.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108684.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=CC=C1C(=N)N)OCCCCCCOC2=CC=C(C=C2)C(=N)N CH$IUPAC: InChI=1S/C20H26N4O2/c21-19(22)15-5-9-17(10-6-15)25-13-3-1-2-4-14-26-18-11-7-16(8-12-18)20(23)24/h5-12H,1-4,13-14H2,(H3,21,22)(H3,23,24) CH$LINK: CAS 3811-75-4 CH$LINK: INCHIKEY OQLKNTOKMBVBKV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002341; Organic compounds; Benzenoids; Phenol ethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108685.txt b/BAFG/MSBNK-BAFG-CSL2311108685.txt index cee421c7316..7e3a18df3ba 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108685.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108685.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=CC=C1C(=N)N)OCCCCCCOC2=CC=C(C=C2)C(=N)N CH$IUPAC: InChI=1S/C20H26N4O2/c21-19(22)15-5-9-17(10-6-15)25-13-3-1-2-4-14-26-18-11-7-16(8-12-18)20(23)24/h5-12H,1-4,13-14H2,(H3,21,22)(H3,23,24) CH$LINK: CAS 3811-75-4 CH$LINK: INCHIKEY OQLKNTOKMBVBKV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002341; Organic compounds; Benzenoids; Phenol ethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108686.txt b/BAFG/MSBNK-BAFG-CSL2311108686.txt index d35c1e7d24f..bb2430de897 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108686.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108686.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=CC=C1C(=N)N)OCCCCCCOC2=CC=C(C=C2)C(=N)N CH$IUPAC: InChI=1S/C20H26N4O2/c21-19(22)15-5-9-17(10-6-15)25-13-3-1-2-4-14-26-18-11-7-16(8-12-18)20(23)24/h5-12H,1-4,13-14H2,(H3,21,22)(H3,23,24) CH$LINK: CAS 3811-75-4 CH$LINK: INCHIKEY OQLKNTOKMBVBKV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002341; Organic compounds; Benzenoids; Phenol ethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108687.txt b/BAFG/MSBNK-BAFG-CSL2311108687.txt index 9ffabac6bc2..ee3f74d3edc 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108687.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108687.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=CC=C1C(=N)N)OCCCCCCOC2=CC=C(C=C2)C(=N)N CH$IUPAC: InChI=1S/C20H26N4O2/c21-19(22)15-5-9-17(10-6-15)25-13-3-1-2-4-14-26-18-11-7-16(8-12-18)20(23)24/h5-12H,1-4,13-14H2,(H3,21,22)(H3,23,24) CH$LINK: CAS 3811-75-4 CH$LINK: INCHIKEY OQLKNTOKMBVBKV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002341; Organic compounds; Benzenoids; Phenol ethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108688.txt b/BAFG/MSBNK-BAFG-CSL2311108688.txt index 1673b99a0a4..c2fc771935b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108688.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108688.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=CC=C1C(=N)N)OCCCCCCOC2=CC=C(C=C2)C(=N)N CH$IUPAC: InChI=1S/C20H26N4O2/c21-19(22)15-5-9-17(10-6-15)25-13-3-1-2-4-14-26-18-11-7-16(8-12-18)20(23)24/h5-12H,1-4,13-14H2,(H3,21,22)(H3,23,24) CH$LINK: CAS 3811-75-4 CH$LINK: INCHIKEY OQLKNTOKMBVBKV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002341; Organic compounds; Benzenoids; Phenol ethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108689.txt b/BAFG/MSBNK-BAFG-CSL2311108689.txt index ba4fc3f4835..b87448c1c7b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108689.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108689.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=CC=C1C(=N)N)OCCCCCCOC2=CC=C(C=C2)C(=N)N CH$IUPAC: InChI=1S/C20H26N4O2/c21-19(22)15-5-9-17(10-6-15)25-13-3-1-2-4-14-26-18-11-7-16(8-12-18)20(23)24/h5-12H,1-4,13-14H2,(H3,21,22)(H3,23,24) CH$LINK: CAS 3811-75-4 CH$LINK: INCHIKEY OQLKNTOKMBVBKV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002341; Organic compounds; Benzenoids; Phenol ethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108690.txt b/BAFG/MSBNK-BAFG-CSL2311108690.txt index d924dea752d..9fbf2141777 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108690.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108690.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=CC=C1C(=N)N)OCCCCCCOC2=CC=C(C=C2)C(=N)N CH$IUPAC: InChI=1S/C20H26N4O2/c21-19(22)15-5-9-17(10-6-15)25-13-3-1-2-4-14-26-18-11-7-16(8-12-18)20(23)24/h5-12H,1-4,13-14H2,(H3,21,22)(H3,23,24) CH$LINK: CAS 3811-75-4 CH$LINK: INCHIKEY OQLKNTOKMBVBKV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002341; Organic compounds; Benzenoids; Phenol ethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108691.txt b/BAFG/MSBNK-BAFG-CSL2311108691.txt index ddb0f29d89d..242adbc74da 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108691.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108691.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=CC=C1C(=N)N)OCCCCCCOC2=CC=C(C=C2)C(=N)N CH$IUPAC: InChI=1S/C20H26N4O2/c21-19(22)15-5-9-17(10-6-15)25-13-3-1-2-4-14-26-18-11-7-16(8-12-18)20(23)24/h5-12H,1-4,13-14H2,(H3,21,22)(H3,23,24) CH$LINK: CAS 3811-75-4 CH$LINK: INCHIKEY OQLKNTOKMBVBKV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002341; Organic compounds; Benzenoids; Phenol ethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108692.txt b/BAFG/MSBNK-BAFG-CSL2311108692.txt index 2788aef9321..2112e9d8f21 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108692.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108692.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)NC1=CC=CC(=C1)N CH$IUPAC: InChI=1S/C8H10N2O2/c1-12-8(11)10-7-4-2-3-6(9)5-7/h2-5H,9H2,1H3,(H,10,11) CH$LINK: CAS 6464-98-8 CH$LINK: INCHIKEY ACQVQJHUIZBTTB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004714; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108693.txt b/BAFG/MSBNK-BAFG-CSL2311108693.txt index 2dda37c8d48..24b4c5540ec 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108693.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108693.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)NC1=CC=CC(=C1)N CH$IUPAC: InChI=1S/C8H10N2O2/c1-12-8(11)10-7-4-2-3-6(9)5-7/h2-5H,9H2,1H3,(H,10,11) CH$LINK: CAS 6464-98-8 CH$LINK: INCHIKEY ACQVQJHUIZBTTB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004714; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108694.txt b/BAFG/MSBNK-BAFG-CSL2311108694.txt index 1bc0f54c5e7..896a1338cac 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108694.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108694.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)NC1=CC=CC(=C1)N CH$IUPAC: InChI=1S/C8H10N2O2/c1-12-8(11)10-7-4-2-3-6(9)5-7/h2-5H,9H2,1H3,(H,10,11) CH$LINK: CAS 6464-98-8 CH$LINK: INCHIKEY ACQVQJHUIZBTTB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004714; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108695.txt b/BAFG/MSBNK-BAFG-CSL2311108695.txt index b0680940fcb..18c3dd95d59 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108695.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108695.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)NC1=CC=CC(=C1)N CH$IUPAC: InChI=1S/C8H10N2O2/c1-12-8(11)10-7-4-2-3-6(9)5-7/h2-5H,9H2,1H3,(H,10,11) CH$LINK: CAS 6464-98-8 CH$LINK: INCHIKEY ACQVQJHUIZBTTB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004714; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108696.txt b/BAFG/MSBNK-BAFG-CSL2311108696.txt index 5910fb39ae5..89b1768aaf7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108696.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108696.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)NC1=CC=CC(=C1)N CH$IUPAC: InChI=1S/C8H10N2O2/c1-12-8(11)10-7-4-2-3-6(9)5-7/h2-5H,9H2,1H3,(H,10,11) CH$LINK: CAS 6464-98-8 CH$LINK: INCHIKEY ACQVQJHUIZBTTB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004714; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108697.txt b/BAFG/MSBNK-BAFG-CSL2311108697.txt index 1cc3390d37f..70f1d878bb0 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108697.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108697.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)NC1=CC=CC(=C1)N CH$IUPAC: InChI=1S/C8H10N2O2/c1-12-8(11)10-7-4-2-3-6(9)5-7/h2-5H,9H2,1H3,(H,10,11) CH$LINK: CAS 6464-98-8 CH$LINK: INCHIKEY ACQVQJHUIZBTTB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004714; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108698.txt b/BAFG/MSBNK-BAFG-CSL2311108698.txt index eca68313fe8..5fd6bce9c4c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108698.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108698.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)NC1=CC=CC(=C1)N CH$IUPAC: InChI=1S/C8H10N2O2/c1-12-8(11)10-7-4-2-3-6(9)5-7/h2-5H,9H2,1H3,(H,10,11) CH$LINK: CAS 6464-98-8 CH$LINK: INCHIKEY ACQVQJHUIZBTTB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004714; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108699.txt b/BAFG/MSBNK-BAFG-CSL2311108699.txt index 93879c97770..06386934f97 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108699.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108699.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)NC1=CC=CC(=C1)N CH$IUPAC: InChI=1S/C8H10N2O2/c1-12-8(11)10-7-4-2-3-6(9)5-7/h2-5H,9H2,1H3,(H,10,11) CH$LINK: CAS 6464-98-8 CH$LINK: INCHIKEY ACQVQJHUIZBTTB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004714; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108700.txt b/BAFG/MSBNK-BAFG-CSL2311108700.txt index 5e2a02ec09e..8f9041a25e8 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108700.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108700.txt @@ -15,6 +15,7 @@ CH$SMILES: COC(=O)NC1=CC=CC(=C1)N CH$IUPAC: InChI=1S/C8H10N2O2/c1-12-8(11)10-7-4-2-3-6(9)5-7/h2-5H,9H2,1H3,(H,10,11) CH$LINK: CAS 6464-98-8 CH$LINK: INCHIKEY ACQVQJHUIZBTTB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004714; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108701.txt b/BAFG/MSBNK-BAFG-CSL2311108701.txt index 935d5a2481c..c819eb402ea 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108701.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108701.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1CCCCC1CCN2C3=CC=CC=C3SC4=C2C=C(C=C4)SC CH$IUPAC: InChI=1S/C21H26N2S2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(24-2)15-19(21)23/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3 CH$LINK: CAS 50-52-2 CH$LINK: INCHIKEY KLBQZWRITKRQQV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000310; Organic compounds; Organoheterocyclic compounds; Benzothiazines; Phenothiazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108702.txt b/BAFG/MSBNK-BAFG-CSL2311108702.txt index be2706202af..fbc33248815 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108702.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108702.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1CCCCC1CCN2C3=CC=CC=C3SC4=C2C=C(C=C4)SC CH$IUPAC: InChI=1S/C21H26N2S2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(24-2)15-19(21)23/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3 CH$LINK: CAS 50-52-2 CH$LINK: INCHIKEY KLBQZWRITKRQQV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000310; Organic compounds; Organoheterocyclic compounds; Benzothiazines; Phenothiazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108703.txt b/BAFG/MSBNK-BAFG-CSL2311108703.txt index 25d72ab62df..2837cc8e31b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108703.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108703.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1CCCCC1CCN2C3=CC=CC=C3SC4=C2C=C(C=C4)SC CH$IUPAC: InChI=1S/C21H26N2S2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(24-2)15-19(21)23/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3 CH$LINK: CAS 50-52-2 CH$LINK: INCHIKEY KLBQZWRITKRQQV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000310; Organic compounds; Organoheterocyclic compounds; Benzothiazines; Phenothiazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108704.txt b/BAFG/MSBNK-BAFG-CSL2311108704.txt index 0ce71468885..ded05db04cc 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108704.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108704.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1CCCCC1CCN2C3=CC=CC=C3SC4=C2C=C(C=C4)SC CH$IUPAC: InChI=1S/C21H26N2S2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(24-2)15-19(21)23/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3 CH$LINK: CAS 50-52-2 CH$LINK: INCHIKEY KLBQZWRITKRQQV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000310; Organic compounds; Organoheterocyclic compounds; Benzothiazines; Phenothiazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108705.txt b/BAFG/MSBNK-BAFG-CSL2311108705.txt index d35a11f5e53..7d6f440d932 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108705.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108705.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1CCCCC1CCN2C3=CC=CC=C3SC4=C2C=C(C=C4)SC CH$IUPAC: InChI=1S/C21H26N2S2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(24-2)15-19(21)23/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3 CH$LINK: CAS 50-52-2 CH$LINK: INCHIKEY KLBQZWRITKRQQV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000310; Organic compounds; Organoheterocyclic compounds; Benzothiazines; Phenothiazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108706.txt b/BAFG/MSBNK-BAFG-CSL2311108706.txt index 60fa3170910..1f568870192 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108706.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108706.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1CCCCC1CCN2C3=CC=CC=C3SC4=C2C=C(C=C4)SC CH$IUPAC: InChI=1S/C21H26N2S2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(24-2)15-19(21)23/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3 CH$LINK: CAS 50-52-2 CH$LINK: INCHIKEY KLBQZWRITKRQQV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000310; Organic compounds; Organoheterocyclic compounds; Benzothiazines; Phenothiazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108707.txt b/BAFG/MSBNK-BAFG-CSL2311108707.txt index 8745fd2a9fd..6ba53daff97 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108707.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108707.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1CCCCC1CCN2C3=CC=CC=C3SC4=C2C=C(C=C4)SC CH$IUPAC: InChI=1S/C21H26N2S2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(24-2)15-19(21)23/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3 CH$LINK: CAS 50-52-2 CH$LINK: INCHIKEY KLBQZWRITKRQQV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000310; Organic compounds; Organoheterocyclic compounds; Benzothiazines; Phenothiazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108708.txt b/BAFG/MSBNK-BAFG-CSL2311108708.txt index 8d3ce480f3b..b537c8017d6 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108708.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108708.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1CCCCC1CCN2C3=CC=CC=C3SC4=C2C=C(C=C4)SC CH$IUPAC: InChI=1S/C21H26N2S2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(24-2)15-19(21)23/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3 CH$LINK: CAS 50-52-2 CH$LINK: INCHIKEY KLBQZWRITKRQQV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000310; Organic compounds; Organoheterocyclic compounds; Benzothiazines; Phenothiazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108709.txt b/BAFG/MSBNK-BAFG-CSL2311108709.txt index 085d2a15cba..3f282751a82 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108709.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108709.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1CCCCC1CCN2C3=CC=CC=C3SC4=C2C=C(C=C4)SC CH$IUPAC: InChI=1S/C21H26N2S2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(24-2)15-19(21)23/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3 CH$LINK: CAS 50-52-2 CH$LINK: INCHIKEY KLBQZWRITKRQQV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000310; Organic compounds; Organoheterocyclic compounds; Benzothiazines; Phenothiazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108710.txt b/BAFG/MSBNK-BAFG-CSL2311108710.txt index 33853cb1c5e..a3c43ba78ca 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108710.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108710.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1CCCCC1CCN2C3=CC=CC=C3SC4=C2C=C(C=C4)SC CH$IUPAC: InChI=1S/C21H26N2S2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(24-2)15-19(21)23/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3 CH$LINK: CAS 50-52-2 CH$LINK: INCHIKEY KLBQZWRITKRQQV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000310; Organic compounds; Organoheterocyclic compounds; Benzothiazines; Phenothiazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108711.txt b/BAFG/MSBNK-BAFG-CSL2311108711.txt index 1dd4b794063..30634deec4b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108711.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108711.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1CCCCC1CCN2C3=CC=CC=C3SC4=C2C=C(C=C4)SC CH$IUPAC: InChI=1S/C21H26N2S2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(24-2)15-19(21)23/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3 CH$LINK: CAS 50-52-2 CH$LINK: INCHIKEY KLBQZWRITKRQQV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000310; Organic compounds; Organoheterocyclic compounds; Benzothiazines; Phenothiazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108712.txt b/BAFG/MSBNK-BAFG-CSL2311108712.txt index a88968f3381..0861591c9eb 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108712.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108712.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1CCCCC1CCN2C3=CC=CC=C3SC4=C2C=C(C=C4)SC CH$IUPAC: InChI=1S/C21H26N2S2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(24-2)15-19(21)23/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3 CH$LINK: CAS 50-52-2 CH$LINK: INCHIKEY KLBQZWRITKRQQV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000310; Organic compounds; Organoheterocyclic compounds; Benzothiazines; Phenothiazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108713.txt b/BAFG/MSBNK-BAFG-CSL2311108713.txt index befc7bd2791..2a30f744ece 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108713.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108713.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1CCCCC1CCN2C3=CC=CC=C3SC4=C2C=C(C=C4)SC CH$IUPAC: InChI=1S/C21H26N2S2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(24-2)15-19(21)23/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3 CH$LINK: CAS 50-52-2 CH$LINK: INCHIKEY KLBQZWRITKRQQV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000310; Organic compounds; Organoheterocyclic compounds; Benzothiazines; Phenothiazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108714.txt b/BAFG/MSBNK-BAFG-CSL2311108714.txt index 71d41098bbf..7ab1e503a97 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108714.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108714.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1CCCCC1CCN2C3=CC=CC=C3SC4=C2C=C(C=C4)SC CH$IUPAC: InChI=1S/C21H26N2S2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(24-2)15-19(21)23/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3 CH$LINK: CAS 50-52-2 CH$LINK: INCHIKEY KLBQZWRITKRQQV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000310; Organic compounds; Organoheterocyclic compounds; Benzothiazines; Phenothiazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108715.txt b/BAFG/MSBNK-BAFG-CSL2311108715.txt index 1534025d470..22db908c7ea 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108715.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108715.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1CCCCC1CCN2C3=CC=CC=C3SC4=C2C=C(C=C4)SC CH$IUPAC: InChI=1S/C21H26N2S2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(24-2)15-19(21)23/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3 CH$LINK: CAS 50-52-2 CH$LINK: INCHIKEY KLBQZWRITKRQQV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000310; Organic compounds; Organoheterocyclic compounds; Benzothiazines; Phenothiazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108716.txt b/BAFG/MSBNK-BAFG-CSL2311108716.txt index 89b2db949fc..f69f9e62579 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108716.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108716.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1CCCCC1CCN2C3=CC=CC=C3SC4=C2C=C(C=C4)SC CH$IUPAC: InChI=1S/C21H26N2S2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(24-2)15-19(21)23/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3 CH$LINK: CAS 50-52-2 CH$LINK: INCHIKEY KLBQZWRITKRQQV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000310; Organic compounds; Organoheterocyclic compounds; Benzothiazines; Phenothiazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108717.txt b/BAFG/MSBNK-BAFG-CSL2311108717.txt index 915d723ff9a..310c4543e5d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108717.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108717.txt @@ -15,6 +15,7 @@ CH$SMILES: COCCOC(=O)NC1=CC=CC(=C1)N CH$IUPAC: InChI=1S/C10H14N2O3/c1-14-5-6-15-10(13)12-9-4-2-3-8(11)7-9/h2-4,7H,5-6,11H2,1H3,(H,12,13) CH$LINK: CAS 1095601-63-0 CH$LINK: INCHIKEY ZBYDMKPFQILQOD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004714; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108718.txt b/BAFG/MSBNK-BAFG-CSL2311108718.txt index eea1ec507b0..dd55321271a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108718.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108718.txt @@ -15,6 +15,7 @@ CH$SMILES: COCCOC(=O)NC1=CC=CC(=C1)N CH$IUPAC: InChI=1S/C10H14N2O3/c1-14-5-6-15-10(13)12-9-4-2-3-8(11)7-9/h2-4,7H,5-6,11H2,1H3,(H,12,13) CH$LINK: CAS 1095601-63-0 CH$LINK: INCHIKEY ZBYDMKPFQILQOD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004714; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108719.txt b/BAFG/MSBNK-BAFG-CSL2311108719.txt index 57639edd68b..c075dc28e08 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108719.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108719.txt @@ -15,6 +15,7 @@ CH$SMILES: COCCOC(=O)NC1=CC=CC(=C1)N CH$IUPAC: InChI=1S/C10H14N2O3/c1-14-5-6-15-10(13)12-9-4-2-3-8(11)7-9/h2-4,7H,5-6,11H2,1H3,(H,12,13) CH$LINK: CAS 1095601-63-0 CH$LINK: INCHIKEY ZBYDMKPFQILQOD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004714; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108720.txt b/BAFG/MSBNK-BAFG-CSL2311108720.txt index 7b74ea072b0..c8bd5f2f156 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108720.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108720.txt @@ -15,6 +15,7 @@ CH$SMILES: COCCOC(=O)NC1=CC=CC(=C1)N CH$IUPAC: InChI=1S/C10H14N2O3/c1-14-5-6-15-10(13)12-9-4-2-3-8(11)7-9/h2-4,7H,5-6,11H2,1H3,(H,12,13) CH$LINK: CAS 1095601-63-0 CH$LINK: INCHIKEY ZBYDMKPFQILQOD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004714; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108721.txt b/BAFG/MSBNK-BAFG-CSL2311108721.txt index fd30a8d4684..3a189be9697 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108721.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108721.txt @@ -15,6 +15,7 @@ CH$SMILES: COCCOC(=O)NC1=CC=CC(=C1)N CH$IUPAC: InChI=1S/C10H14N2O3/c1-14-5-6-15-10(13)12-9-4-2-3-8(11)7-9/h2-4,7H,5-6,11H2,1H3,(H,12,13) CH$LINK: CAS 1095601-63-0 CH$LINK: INCHIKEY ZBYDMKPFQILQOD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004714; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108722.txt b/BAFG/MSBNK-BAFG-CSL2311108722.txt index 6cc9f90726f..9619a2b0a21 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108722.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108722.txt @@ -15,6 +15,7 @@ CH$SMILES: COCCOC(=O)NC1=CC=CC(=C1)N CH$IUPAC: InChI=1S/C10H14N2O3/c1-14-5-6-15-10(13)12-9-4-2-3-8(11)7-9/h2-4,7H,5-6,11H2,1H3,(H,12,13) CH$LINK: CAS 1095601-63-0 CH$LINK: INCHIKEY ZBYDMKPFQILQOD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004714; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108723.txt b/BAFG/MSBNK-BAFG-CSL2311108723.txt index 3f0e346a7df..1fa4ab987eb 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108723.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108723.txt @@ -15,6 +15,7 @@ CH$SMILES: COCCOC(=O)NC1=CC=CC(=C1)N CH$IUPAC: InChI=1S/C10H14N2O3/c1-14-5-6-15-10(13)12-9-4-2-3-8(11)7-9/h2-4,7H,5-6,11H2,1H3,(H,12,13) CH$LINK: CAS 1095601-63-0 CH$LINK: INCHIKEY ZBYDMKPFQILQOD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004714; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108724.txt b/BAFG/MSBNK-BAFG-CSL2311108724.txt index 1472562bb21..171fa1da146 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108724.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108724.txt @@ -15,6 +15,7 @@ CH$SMILES: COCCOC(=O)NC1=CC=CC(=C1)N CH$IUPAC: InChI=1S/C10H14N2O3/c1-14-5-6-15-10(13)12-9-4-2-3-8(11)7-9/h2-4,7H,5-6,11H2,1H3,(H,12,13) CH$LINK: CAS 1095601-63-0 CH$LINK: INCHIKEY ZBYDMKPFQILQOD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004714; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108725.txt b/BAFG/MSBNK-BAFG-CSL2311108725.txt index aa3d29deb0c..380ba5c7892 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108725.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108725.txt @@ -15,6 +15,7 @@ CH$SMILES: COCCOC(=O)NC1=CC=CC(=C1)N CH$IUPAC: InChI=1S/C10H14N2O3/c1-14-5-6-15-10(13)12-9-4-2-3-8(11)7-9/h2-4,7H,5-6,11H2,1H3,(H,12,13) CH$LINK: CAS 1095601-63-0 CH$LINK: INCHIKEY ZBYDMKPFQILQOD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004714; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108726.txt b/BAFG/MSBNK-BAFG-CSL2311108726.txt index baa6537048a..79048e1f446 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108726.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108726.txt @@ -15,6 +15,7 @@ CH$SMILES: COCCOC(=O)NC1=CC=CC(=C1)N CH$IUPAC: InChI=1S/C10H14N2O3/c1-14-5-6-15-10(13)12-9-4-2-3-8(11)7-9/h2-4,7H,5-6,11H2,1H3,(H,12,13) CH$LINK: CAS 1095601-63-0 CH$LINK: INCHIKEY ZBYDMKPFQILQOD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004714; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108727.txt b/BAFG/MSBNK-BAFG-CSL2311108727.txt index 1419bbc4229..71287588249 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108727.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108727.txt @@ -15,6 +15,7 @@ CH$SMILES: COCCOC(=O)NC1=CC=CC(=C1)N CH$IUPAC: InChI=1S/C10H14N2O3/c1-14-5-6-15-10(13)12-9-4-2-3-8(11)7-9/h2-4,7H,5-6,11H2,1H3,(H,12,13) CH$LINK: CAS 1095601-63-0 CH$LINK: INCHIKEY ZBYDMKPFQILQOD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004714; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108728.txt b/BAFG/MSBNK-BAFG-CSL2311108728.txt index 60d93de606f..aef9dd2ab5c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108728.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108728.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC=C(C=C1)C(=O)C2=CC(=C(C(=C2)O)O)[N+](=O)[O-] CH$IUPAC: InChI=1S/C14H11NO5/c1-8-2-4-9(5-3-8)13(17)10-6-11(15(19)20)14(18)12(16)7-10/h2-7,16,18H,1H3 CH$LINK: CAS 134308-13-7 CH$LINK: INCHIKEY MIQPIUSUKVNLNT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108729.txt b/BAFG/MSBNK-BAFG-CSL2311108729.txt index 8ba3ee413fd..5e7ed8ba083 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108729.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108729.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC=C(C=C1)C(=O)C2=CC(=C(C(=C2)O)O)[N+](=O)[O-] CH$IUPAC: InChI=1S/C14H11NO5/c1-8-2-4-9(5-3-8)13(17)10-6-11(15(19)20)14(18)12(16)7-10/h2-7,16,18H,1H3 CH$LINK: CAS 134308-13-7 CH$LINK: INCHIKEY MIQPIUSUKVNLNT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108730.txt b/BAFG/MSBNK-BAFG-CSL2311108730.txt index 0f314df0b1a..af27cae6929 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108730.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108730.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC=C(C=C1)C(=O)C2=CC(=C(C(=C2)O)O)[N+](=O)[O-] CH$IUPAC: InChI=1S/C14H11NO5/c1-8-2-4-9(5-3-8)13(17)10-6-11(15(19)20)14(18)12(16)7-10/h2-7,16,18H,1H3 CH$LINK: CAS 134308-13-7 CH$LINK: INCHIKEY MIQPIUSUKVNLNT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108731.txt b/BAFG/MSBNK-BAFG-CSL2311108731.txt index 9849b00bcb9..ec517ec4918 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108731.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108731.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC=C(C=C1)C(=O)C2=CC(=C(C(=C2)O)O)[N+](=O)[O-] CH$IUPAC: InChI=1S/C14H11NO5/c1-8-2-4-9(5-3-8)13(17)10-6-11(15(19)20)14(18)12(16)7-10/h2-7,16,18H,1H3 CH$LINK: CAS 134308-13-7 CH$LINK: INCHIKEY MIQPIUSUKVNLNT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108732.txt b/BAFG/MSBNK-BAFG-CSL2311108732.txt index 83127bf875c..3ff38187855 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108732.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108732.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC=C(C=C1)C(=O)C2=CC(=C(C(=C2)O)O)[N+](=O)[O-] CH$IUPAC: InChI=1S/C14H11NO5/c1-8-2-4-9(5-3-8)13(17)10-6-11(15(19)20)14(18)12(16)7-10/h2-7,16,18H,1H3 CH$LINK: CAS 134308-13-7 CH$LINK: INCHIKEY MIQPIUSUKVNLNT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108733.txt b/BAFG/MSBNK-BAFG-CSL2311108733.txt index dbab073b75c..bddb710de8f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108733.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108733.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC=C(C=C1)C(=O)C2=CC(=C(C(=C2)O)O)[N+](=O)[O-] CH$IUPAC: InChI=1S/C14H11NO5/c1-8-2-4-9(5-3-8)13(17)10-6-11(15(19)20)14(18)12(16)7-10/h2-7,16,18H,1H3 CH$LINK: CAS 134308-13-7 CH$LINK: INCHIKEY MIQPIUSUKVNLNT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108734.txt b/BAFG/MSBNK-BAFG-CSL2311108734.txt index dd65f54a95a..4db95dd7e2b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108734.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108734.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC=C(C=C1)C(=O)C2=CC(=C(C(=C2)O)O)[N+](=O)[O-] CH$IUPAC: InChI=1S/C14H11NO5/c1-8-2-4-9(5-3-8)13(17)10-6-11(15(19)20)14(18)12(16)7-10/h2-7,16,18H,1H3 CH$LINK: CAS 134308-13-7 CH$LINK: INCHIKEY MIQPIUSUKVNLNT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108735.txt b/BAFG/MSBNK-BAFG-CSL2311108735.txt index e07ffdebd27..6e95b51cc26 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108735.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108735.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC=C(C=C1)C(=O)C2=CC(=C(C(=C2)O)O)[N+](=O)[O-] CH$IUPAC: InChI=1S/C14H11NO5/c1-8-2-4-9(5-3-8)13(17)10-6-11(15(19)20)14(18)12(16)7-10/h2-7,16,18H,1H3 CH$LINK: CAS 134308-13-7 CH$LINK: INCHIKEY MIQPIUSUKVNLNT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108736.txt b/BAFG/MSBNK-BAFG-CSL2311108736.txt index 9fadea4fc2f..61f25cdf763 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108736.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108736.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC=C(C=C1)C(=O)C2=CC(=C(C(=C2)O)O)[N+](=O)[O-] CH$IUPAC: InChI=1S/C14H11NO5/c1-8-2-4-9(5-3-8)13(17)10-6-11(15(19)20)14(18)12(16)7-10/h2-7,16,18H,1H3 CH$LINK: CAS 134308-13-7 CH$LINK: INCHIKEY MIQPIUSUKVNLNT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108737.txt b/BAFG/MSBNK-BAFG-CSL2311108737.txt index d1dcd8503f7..7e1b287a406 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108737.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108737.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC=C(C=C1)C(=O)C2=CC(=C(C(=C2)O)O)[N+](=O)[O-] CH$IUPAC: InChI=1S/C14H11NO5/c1-8-2-4-9(5-3-8)13(17)10-6-11(15(19)20)14(18)12(16)7-10/h2-7,16,18H,1H3 CH$LINK: CAS 134308-13-7 CH$LINK: INCHIKEY MIQPIUSUKVNLNT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108738.txt b/BAFG/MSBNK-BAFG-CSL2311108738.txt index b39c3ba232b..f3005287215 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108738.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108738.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC=C(C=C1)C(=O)C2=CC(=C(C(=C2)O)O)[N+](=O)[O-] CH$IUPAC: InChI=1S/C14H11NO5/c1-8-2-4-9(5-3-8)13(17)10-6-11(15(19)20)14(18)12(16)7-10/h2-7,16,18H,1H3 CH$LINK: CAS 134308-13-7 CH$LINK: INCHIKEY MIQPIUSUKVNLNT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108739.txt b/BAFG/MSBNK-BAFG-CSL2311108739.txt index 6e174a0a71d..3a6001b0339 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108739.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108739.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC=C(C=C1)C(=O)C2=CC(=C(C(=C2)O)O)[N+](=O)[O-] CH$IUPAC: InChI=1S/C14H11NO5/c1-8-2-4-9(5-3-8)13(17)10-6-11(15(19)20)14(18)12(16)7-10/h2-7,16,18H,1H3 CH$LINK: CAS 134308-13-7 CH$LINK: INCHIKEY MIQPIUSUKVNLNT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108740.txt b/BAFG/MSBNK-BAFG-CSL2311108740.txt index 9ba57e86ff2..92cfd57fc88 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108740.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108740.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC=C(C=C1)C(=O)C2=CC(=C(C(=C2)O)O)[N+](=O)[O-] CH$IUPAC: InChI=1S/C14H11NO5/c1-8-2-4-9(5-3-8)13(17)10-6-11(15(19)20)14(18)12(16)7-10/h2-7,16,18H,1H3 CH$LINK: CAS 134308-13-7 CH$LINK: INCHIKEY MIQPIUSUKVNLNT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108741.txt b/BAFG/MSBNK-BAFG-CSL2311108741.txt index 3e01851c65d..fd2d1060840 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108741.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108741.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC=C(C=C1)C(=O)C2=CC(=C(C(=C2)O)O)[N+](=O)[O-] CH$IUPAC: InChI=1S/C14H11NO5/c1-8-2-4-9(5-3-8)13(17)10-6-11(15(19)20)14(18)12(16)7-10/h2-7,16,18H,1H3 CH$LINK: CAS 134308-13-7 CH$LINK: INCHIKEY MIQPIUSUKVNLNT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108742.txt b/BAFG/MSBNK-BAFG-CSL2311108742.txt index 55314537e2a..ea6603224c0 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108742.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108742.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC=C(C=C1)C(=O)C2=CC(=C(C(=C2)O)O)[N+](=O)[O-] CH$IUPAC: InChI=1S/C14H11NO5/c1-8-2-4-9(5-3-8)13(17)10-6-11(15(19)20)14(18)12(16)7-10/h2-7,16,18H,1H3 CH$LINK: CAS 134308-13-7 CH$LINK: INCHIKEY MIQPIUSUKVNLNT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108743.txt b/BAFG/MSBNK-BAFG-CSL2311108743.txt index 93a6bd13d63..6451472d6a3 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108743.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108743.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC=C(C=C1)C(=O)C2=CC(=C(C(=C2)O)O)[N+](=O)[O-] CH$IUPAC: InChI=1S/C14H11NO5/c1-8-2-4-9(5-3-8)13(17)10-6-11(15(19)20)14(18)12(16)7-10/h2-7,16,18H,1H3 CH$LINK: CAS 134308-13-7 CH$LINK: INCHIKEY MIQPIUSUKVNLNT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108744.txt b/BAFG/MSBNK-BAFG-CSL2311108744.txt index c7ab293ff89..ee7e4bddde9 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108744.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108744.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1cc2OC(=O)C=Cc2cc1O CH$IUPAC: InChI=1S/C9H6O4/c10-6-3-5-1-2-9(12)13-8(5)4-7(6)11/h1-4,10-11H CH$LINK: CAS 305-01-1 CH$LINK: INCHIKEY ILEDWLMCKZNDJK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002908; Organic compounds; Phenylpropanoids and polyketides; Coumarins and derivatives; Hydroxycoumarins AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108745.txt b/BAFG/MSBNK-BAFG-CSL2311108745.txt index 35c10b79b79..4bfc9d0daf5 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108745.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108745.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1cc2OC(=O)C=Cc2cc1O CH$IUPAC: InChI=1S/C9H6O4/c10-6-3-5-1-2-9(12)13-8(5)4-7(6)11/h1-4,10-11H CH$LINK: CAS 305-01-1 CH$LINK: INCHIKEY ILEDWLMCKZNDJK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002908; Organic compounds; Phenylpropanoids and polyketides; Coumarins and derivatives; Hydroxycoumarins AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108746.txt b/BAFG/MSBNK-BAFG-CSL2311108746.txt index 80467e30e67..027f0c5e494 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108746.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108746.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1cc2OC(=O)C=Cc2cc1O CH$IUPAC: InChI=1S/C9H6O4/c10-6-3-5-1-2-9(12)13-8(5)4-7(6)11/h1-4,10-11H CH$LINK: CAS 305-01-1 CH$LINK: INCHIKEY ILEDWLMCKZNDJK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002908; Organic compounds; Phenylpropanoids and polyketides; Coumarins and derivatives; Hydroxycoumarins AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108747.txt b/BAFG/MSBNK-BAFG-CSL2311108747.txt index a9c3d139bab..5d80ece1317 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108747.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108747.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1cc2OC(=O)C=Cc2cc1O CH$IUPAC: InChI=1S/C9H6O4/c10-6-3-5-1-2-9(12)13-8(5)4-7(6)11/h1-4,10-11H CH$LINK: CAS 305-01-1 CH$LINK: INCHIKEY ILEDWLMCKZNDJK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002908; Organic compounds; Phenylpropanoids and polyketides; Coumarins and derivatives; Hydroxycoumarins AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108748.txt b/BAFG/MSBNK-BAFG-CSL2311108748.txt index 1869d370541..ae9e0fbf07d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108748.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108748.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1cc2OC(=O)C=Cc2cc1O CH$IUPAC: InChI=1S/C9H6O4/c10-6-3-5-1-2-9(12)13-8(5)4-7(6)11/h1-4,10-11H CH$LINK: CAS 305-01-1 CH$LINK: INCHIKEY ILEDWLMCKZNDJK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002908; Organic compounds; Phenylpropanoids and polyketides; Coumarins and derivatives; Hydroxycoumarins AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108749.txt b/BAFG/MSBNK-BAFG-CSL2311108749.txt index 1f9a77e38c9..353264a9251 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108749.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108749.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1cc2OC(=O)C=Cc2cc1O CH$IUPAC: InChI=1S/C9H6O4/c10-6-3-5-1-2-9(12)13-8(5)4-7(6)11/h1-4,10-11H CH$LINK: CAS 305-01-1 CH$LINK: INCHIKEY ILEDWLMCKZNDJK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002908; Organic compounds; Phenylpropanoids and polyketides; Coumarins and derivatives; Hydroxycoumarins AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108750.txt b/BAFG/MSBNK-BAFG-CSL2311108750.txt index 885bb3a6435..8d8e4dd2969 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108750.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108750.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1cc2OC(=O)C=Cc2cc1O CH$IUPAC: InChI=1S/C9H6O4/c10-6-3-5-1-2-9(12)13-8(5)4-7(6)11/h1-4,10-11H CH$LINK: CAS 305-01-1 CH$LINK: INCHIKEY ILEDWLMCKZNDJK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002908; Organic compounds; Phenylpropanoids and polyketides; Coumarins and derivatives; Hydroxycoumarins AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108751.txt b/BAFG/MSBNK-BAFG-CSL2311108751.txt index 834065a266f..b874661a114 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108751.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108751.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1cc2OC(=O)C=Cc2cc1O CH$IUPAC: InChI=1S/C9H6O4/c10-6-3-5-1-2-9(12)13-8(5)4-7(6)11/h1-4,10-11H CH$LINK: CAS 305-01-1 CH$LINK: INCHIKEY ILEDWLMCKZNDJK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002908; Organic compounds; Phenylpropanoids and polyketides; Coumarins and derivatives; Hydroxycoumarins AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108752.txt b/BAFG/MSBNK-BAFG-CSL2311108752.txt index 0fc54a03d7c..6e24afa1465 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108752.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108752.txt @@ -15,6 +15,7 @@ CH$SMILES: Oc1cc2OC(=O)C=Cc2cc1O CH$IUPAC: InChI=1S/C9H6O4/c10-6-3-5-1-2-9(12)13-8(5)4-7(6)11/h1-4,10-11H CH$LINK: CAS 305-01-1 CH$LINK: INCHIKEY ILEDWLMCKZNDJK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002908; Organic compounds; Phenylpropanoids and polyketides; Coumarins and derivatives; Hydroxycoumarins AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108753.txt b/BAFG/MSBNK-BAFG-CSL2311108753.txt index 27cfce36c21..fb4a2fd3e25 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108753.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108753.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C1=CC2=C(C=C1)C=C(C=C2)O)C(=O)O CH$IUPAC: InChI=1S/C13H12O3/c1-8(13(15)16)9-2-3-11-7-12(14)5-4-10(11)6-9/h2-8,14H,1H3,(H,15,16) CH$LINK: CAS 52079-10-4 CH$LINK: INCHIKEY XWJUDDGELKXYNO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002441; Organic compounds; Benzenoids; Naphthalenes; Naphthols and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108754.txt b/BAFG/MSBNK-BAFG-CSL2311108754.txt index 28a25fa231e..8055fef71eb 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108754.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108754.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C1=CC2=C(C=C1)C=C(C=C2)O)C(=O)O CH$IUPAC: InChI=1S/C13H12O3/c1-8(13(15)16)9-2-3-11-7-12(14)5-4-10(11)6-9/h2-8,14H,1H3,(H,15,16) CH$LINK: CAS 52079-10-4 CH$LINK: INCHIKEY XWJUDDGELKXYNO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002441; Organic compounds; Benzenoids; Naphthalenes; Naphthols and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108755.txt b/BAFG/MSBNK-BAFG-CSL2311108755.txt index 8985d2428ed..3f12fd9e0a5 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108755.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108755.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C1=CC2=C(C=C1)C=C(C=C2)O)C(=O)O CH$IUPAC: InChI=1S/C13H12O3/c1-8(13(15)16)9-2-3-11-7-12(14)5-4-10(11)6-9/h2-8,14H,1H3,(H,15,16) CH$LINK: CAS 52079-10-4 CH$LINK: INCHIKEY XWJUDDGELKXYNO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002441; Organic compounds; Benzenoids; Naphthalenes; Naphthols and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108756.txt b/BAFG/MSBNK-BAFG-CSL2311108756.txt index d58c6f21ea2..e1489ab2ebd 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108756.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108756.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C1=CC2=C(C=C1)C=C(C=C2)O)C(=O)O CH$IUPAC: InChI=1S/C13H12O3/c1-8(13(15)16)9-2-3-11-7-12(14)5-4-10(11)6-9/h2-8,14H,1H3,(H,15,16) CH$LINK: CAS 52079-10-4 CH$LINK: INCHIKEY XWJUDDGELKXYNO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002441; Organic compounds; Benzenoids; Naphthalenes; Naphthols and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108757.txt b/BAFG/MSBNK-BAFG-CSL2311108757.txt index f48f6aa0760..91827cdff0d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108757.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108757.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C1=CC2=C(C=C1)C=C(C=C2)O)C(=O)O CH$IUPAC: InChI=1S/C13H12O3/c1-8(13(15)16)9-2-3-11-7-12(14)5-4-10(11)6-9/h2-8,14H,1H3,(H,15,16) CH$LINK: CAS 52079-10-4 CH$LINK: INCHIKEY XWJUDDGELKXYNO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002441; Organic compounds; Benzenoids; Naphthalenes; Naphthols and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108758.txt b/BAFG/MSBNK-BAFG-CSL2311108758.txt index 8dd16af2d1c..8d0142dc6a0 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108758.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108758.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C1=CC2=C(C=C1)C=C(C=C2)O)C(=O)O CH$IUPAC: InChI=1S/C13H12O3/c1-8(13(15)16)9-2-3-11-7-12(14)5-4-10(11)6-9/h2-8,14H,1H3,(H,15,16) CH$LINK: CAS 52079-10-4 CH$LINK: INCHIKEY XWJUDDGELKXYNO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002441; Organic compounds; Benzenoids; Naphthalenes; Naphthols and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108759.txt b/BAFG/MSBNK-BAFG-CSL2311108759.txt index 3df64d81333..42e36ee93da 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108759.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108759.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C1=CC2=C(C=C1)C=C(C=C2)O)C(=O)O CH$IUPAC: InChI=1S/C13H12O3/c1-8(13(15)16)9-2-3-11-7-12(14)5-4-10(11)6-9/h2-8,14H,1H3,(H,15,16) CH$LINK: CAS 52079-10-4 CH$LINK: INCHIKEY XWJUDDGELKXYNO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002441; Organic compounds; Benzenoids; Naphthalenes; Naphthols and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108760.txt b/BAFG/MSBNK-BAFG-CSL2311108760.txt index 3a23377d9ed..fbed028e624 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108760.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108760.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C1=CC2=C(C=C1)C=C(C=C2)O)C(=O)O CH$IUPAC: InChI=1S/C13H12O3/c1-8(13(15)16)9-2-3-11-7-12(14)5-4-10(11)6-9/h2-8,14H,1H3,(H,15,16) CH$LINK: CAS 52079-10-4 CH$LINK: INCHIKEY XWJUDDGELKXYNO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002441; Organic compounds; Benzenoids; Naphthalenes; Naphthols and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108761.txt b/BAFG/MSBNK-BAFG-CSL2311108761.txt index 82dc748d2c3..0fa49b1765b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108761.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108761.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C1=CC2=C(C=C1)C=C(C=C2)O)C(=O)O CH$IUPAC: InChI=1S/C13H12O3/c1-8(13(15)16)9-2-3-11-7-12(14)5-4-10(11)6-9/h2-8,14H,1H3,(H,15,16) CH$LINK: CAS 52079-10-4 CH$LINK: INCHIKEY XWJUDDGELKXYNO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002441; Organic compounds; Benzenoids; Naphthalenes; Naphthols and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108762.txt b/BAFG/MSBNK-BAFG-CSL2311108762.txt index f5d42794cf2..63c3b6291f7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108762.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108762.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C1=CC2=C(C=C1)C=C(C=C2)O)C(=O)O CH$IUPAC: InChI=1S/C13H12O3/c1-8(13(15)16)9-2-3-11-7-12(14)5-4-10(11)6-9/h2-8,14H,1H3,(H,15,16) CH$LINK: CAS 52079-10-4 CH$LINK: INCHIKEY XWJUDDGELKXYNO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002441; Organic compounds; Benzenoids; Naphthalenes; Naphthols and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108763.txt b/BAFG/MSBNK-BAFG-CSL2311108763.txt index ec3ab90624d..2a30994a03f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108763.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108763.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C1=CC2=C(C=C1)C=C(C=C2)O)C(=O)O CH$IUPAC: InChI=1S/C13H12O3/c1-8(13(15)16)9-2-3-11-7-12(14)5-4-10(11)6-9/h2-8,14H,1H3,(H,15,16) CH$LINK: CAS 52079-10-4 CH$LINK: INCHIKEY XWJUDDGELKXYNO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002441; Organic compounds; Benzenoids; Naphthalenes; Naphthols and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108764.txt b/BAFG/MSBNK-BAFG-CSL2311108764.txt index ee561fe0636..8dbfac1028e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108764.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108764.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C1=CC2=C(C=C1)C=C(C=C2)O)C(=O)O CH$IUPAC: InChI=1S/C13H12O3/c1-8(13(15)16)9-2-3-11-7-12(14)5-4-10(11)6-9/h2-8,14H,1H3,(H,15,16) CH$LINK: CAS 52079-10-4 CH$LINK: INCHIKEY XWJUDDGELKXYNO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002441; Organic compounds; Benzenoids; Naphthalenes; Naphthols and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108765.txt b/BAFG/MSBNK-BAFG-CSL2311108765.txt index 82af6749754..6fe8a1301a5 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108765.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108765.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C1=CC2=C(C=C1)C=C(C=C2)O)C(=O)O CH$IUPAC: InChI=1S/C13H12O3/c1-8(13(15)16)9-2-3-11-7-12(14)5-4-10(11)6-9/h2-8,14H,1H3,(H,15,16) CH$LINK: CAS 52079-10-4 CH$LINK: INCHIKEY XWJUDDGELKXYNO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002441; Organic compounds; Benzenoids; Naphthalenes; Naphthols and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108766.txt b/BAFG/MSBNK-BAFG-CSL2311108766.txt index 517f03f8521..8699fbcebb0 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108766.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108766.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C1=CC2=C(C=C1)C=C(C=C2)O)C(=O)O CH$IUPAC: InChI=1S/C13H12O3/c1-8(13(15)16)9-2-3-11-7-12(14)5-4-10(11)6-9/h2-8,14H,1H3,(H,15,16) CH$LINK: CAS 52079-10-4 CH$LINK: INCHIKEY XWJUDDGELKXYNO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002441; Organic compounds; Benzenoids; Naphthalenes; Naphthols and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108767.txt b/BAFG/MSBNK-BAFG-CSL2311108767.txt index a5f36f4efb4..e21b7561a2b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108767.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108767.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(=O)C=C4 CH$IUPAC: InChI=1S/C18H19NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-12,17H,7-9H2,1-2H3 CH$LINK: CAS 467-13-0 CH$LINK: INCHIKEY XYYVYLMBEZUESM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000058; Organic compounds; Alkaloids and derivatives; Morphinans AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108768.txt b/BAFG/MSBNK-BAFG-CSL2311108768.txt index 0e182e1532d..ffacb20fedd 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108768.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108768.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(=O)C=C4 CH$IUPAC: InChI=1S/C18H19NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-12,17H,7-9H2,1-2H3 CH$LINK: CAS 467-13-0 CH$LINK: INCHIKEY XYYVYLMBEZUESM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000058; Organic compounds; Alkaloids and derivatives; Morphinans AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108769.txt b/BAFG/MSBNK-BAFG-CSL2311108769.txt index 38214ee8a02..5eaca13b689 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108769.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108769.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(=O)C=C4 CH$IUPAC: InChI=1S/C18H19NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-12,17H,7-9H2,1-2H3 CH$LINK: CAS 467-13-0 CH$LINK: INCHIKEY XYYVYLMBEZUESM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000058; Organic compounds; Alkaloids and derivatives; Morphinans AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108770.txt b/BAFG/MSBNK-BAFG-CSL2311108770.txt index 40e58ff62b0..48f4baaf127 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108770.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108770.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(=O)C=C4 CH$IUPAC: InChI=1S/C18H19NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-12,17H,7-9H2,1-2H3 CH$LINK: CAS 467-13-0 CH$LINK: INCHIKEY XYYVYLMBEZUESM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000058; Organic compounds; Alkaloids and derivatives; Morphinans AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108771.txt b/BAFG/MSBNK-BAFG-CSL2311108771.txt index c1ac0ec6e64..c245b61d413 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108771.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108771.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(=O)C=C4 CH$IUPAC: InChI=1S/C18H19NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-12,17H,7-9H2,1-2H3 CH$LINK: CAS 467-13-0 CH$LINK: INCHIKEY XYYVYLMBEZUESM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000058; Organic compounds; Alkaloids and derivatives; Morphinans AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108772.txt b/BAFG/MSBNK-BAFG-CSL2311108772.txt index ccebec8553f..05f9f2f457b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108772.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108772.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(=O)C=C4 CH$IUPAC: InChI=1S/C18H19NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-12,17H,7-9H2,1-2H3 CH$LINK: CAS 467-13-0 CH$LINK: INCHIKEY XYYVYLMBEZUESM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000058; Organic compounds; Alkaloids and derivatives; Morphinans AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108773.txt b/BAFG/MSBNK-BAFG-CSL2311108773.txt index 80682525b1d..4fc8f47c3f3 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108773.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108773.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(=O)C=C4 CH$IUPAC: InChI=1S/C18H19NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-12,17H,7-9H2,1-2H3 CH$LINK: CAS 467-13-0 CH$LINK: INCHIKEY XYYVYLMBEZUESM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000058; Organic compounds; Alkaloids and derivatives; Morphinans AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108774.txt b/BAFG/MSBNK-BAFG-CSL2311108774.txt index a20235f4da2..6e781000102 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108774.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108774.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(=O)C=C4 CH$IUPAC: InChI=1S/C18H19NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-12,17H,7-9H2,1-2H3 CH$LINK: CAS 467-13-0 CH$LINK: INCHIKEY XYYVYLMBEZUESM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000058; Organic compounds; Alkaloids and derivatives; Morphinans AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108775.txt b/BAFG/MSBNK-BAFG-CSL2311108775.txt index 96ff5975450..2cca5c86400 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108775.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108775.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(=O)C=C4 CH$IUPAC: InChI=1S/C18H19NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-12,17H,7-9H2,1-2H3 CH$LINK: CAS 467-13-0 CH$LINK: INCHIKEY XYYVYLMBEZUESM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000058; Organic compounds; Alkaloids and derivatives; Morphinans AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108776.txt b/BAFG/MSBNK-BAFG-CSL2311108776.txt index 73342282969..96212a83642 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108776.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108776.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(=O)C=C4 CH$IUPAC: InChI=1S/C18H19NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-12,17H,7-9H2,1-2H3 CH$LINK: CAS 467-13-0 CH$LINK: INCHIKEY XYYVYLMBEZUESM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000058; Organic compounds; Alkaloids and derivatives; Morphinans AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108777.txt b/BAFG/MSBNK-BAFG-CSL2311108777.txt index 686229b15e9..b20c240064b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108777.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108777.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(=O)C=C4 CH$IUPAC: InChI=1S/C18H19NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-12,17H,7-9H2,1-2H3 CH$LINK: CAS 467-13-0 CH$LINK: INCHIKEY XYYVYLMBEZUESM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000058; Organic compounds; Alkaloids and derivatives; Morphinans AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108778.txt b/BAFG/MSBNK-BAFG-CSL2311108778.txt index 7e33d0162ad..b87d3579132 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108778.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108778.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(=O)C=C4 CH$IUPAC: InChI=1S/C18H19NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-12,17H,7-9H2,1-2H3 CH$LINK: CAS 467-13-0 CH$LINK: INCHIKEY XYYVYLMBEZUESM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000058; Organic compounds; Alkaloids and derivatives; Morphinans AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108779.txt b/BAFG/MSBNK-BAFG-CSL2311108779.txt index a4eeeef2002..050c1383779 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108779.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108779.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(=O)C=C4 CH$IUPAC: InChI=1S/C18H19NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-12,17H,7-9H2,1-2H3 CH$LINK: CAS 467-13-0 CH$LINK: INCHIKEY XYYVYLMBEZUESM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000058; Organic compounds; Alkaloids and derivatives; Morphinans AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108780.txt b/BAFG/MSBNK-BAFG-CSL2311108780.txt index 4c4f3458c6e..b5e7e3840a6 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108780.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108780.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(=O)C=C4 CH$IUPAC: InChI=1S/C18H19NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-12,17H,7-9H2,1-2H3 CH$LINK: CAS 467-13-0 CH$LINK: INCHIKEY XYYVYLMBEZUESM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000058; Organic compounds; Alkaloids and derivatives; Morphinans AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108781.txt b/BAFG/MSBNK-BAFG-CSL2311108781.txt index 2e5be43a689..be217649a5d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108781.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108781.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(=O)C=C4 CH$IUPAC: InChI=1S/C18H19NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-12,17H,7-9H2,1-2H3 CH$LINK: CAS 467-13-0 CH$LINK: INCHIKEY XYYVYLMBEZUESM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000058; Organic compounds; Alkaloids and derivatives; Morphinans AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108782.txt b/BAFG/MSBNK-BAFG-CSL2311108782.txt index ee6747f7d13..e47ced2f34a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108782.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108782.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(=O)C=C4 CH$IUPAC: InChI=1S/C18H19NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-12,17H,7-9H2,1-2H3 CH$LINK: CAS 467-13-0 CH$LINK: INCHIKEY XYYVYLMBEZUESM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000058; Organic compounds; Alkaloids and derivatives; Morphinans AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108783.txt b/BAFG/MSBNK-BAFG-CSL2311108783.txt index 474caf74c05..f0477ca0e7f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108783.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108783.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)NC(=C3C=CC=CC3=O)N2 CH$IUPAC: InChI=1S/C13H10N2O/c16-12-8-4-1-5-9(12)13-14-10-6-2-3-7-11(10)15-13/h1-8,14-15H CH$LINK: CAS 2963-66-8 CH$LINK: INCHIKEY IOJWAAXMYYMGMG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108784.txt b/BAFG/MSBNK-BAFG-CSL2311108784.txt index 3ecbcd25be6..4f3c4ac73f3 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108784.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108784.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)NC(=C3C=CC=CC3=O)N2 CH$IUPAC: InChI=1S/C13H10N2O/c16-12-8-4-1-5-9(12)13-14-10-6-2-3-7-11(10)15-13/h1-8,14-15H CH$LINK: CAS 2963-66-8 CH$LINK: INCHIKEY IOJWAAXMYYMGMG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108785.txt b/BAFG/MSBNK-BAFG-CSL2311108785.txt index 209cdf5385a..5f8f78952e7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108785.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108785.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)NC(=C3C=CC=CC3=O)N2 CH$IUPAC: InChI=1S/C13H10N2O/c16-12-8-4-1-5-9(12)13-14-10-6-2-3-7-11(10)15-13/h1-8,14-15H CH$LINK: CAS 2963-66-8 CH$LINK: INCHIKEY IOJWAAXMYYMGMG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108786.txt b/BAFG/MSBNK-BAFG-CSL2311108786.txt index 8b298a029b9..a7cd3897afc 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108786.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108786.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)NC(=C3C=CC=CC3=O)N2 CH$IUPAC: InChI=1S/C13H10N2O/c16-12-8-4-1-5-9(12)13-14-10-6-2-3-7-11(10)15-13/h1-8,14-15H CH$LINK: CAS 2963-66-8 CH$LINK: INCHIKEY IOJWAAXMYYMGMG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108787.txt b/BAFG/MSBNK-BAFG-CSL2311108787.txt index c2d4ea146bf..405abcb6091 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108787.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108787.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)NC(=C3C=CC=CC3=O)N2 CH$IUPAC: InChI=1S/C13H10N2O/c16-12-8-4-1-5-9(12)13-14-10-6-2-3-7-11(10)15-13/h1-8,14-15H CH$LINK: CAS 2963-66-8 CH$LINK: INCHIKEY IOJWAAXMYYMGMG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108788.txt b/BAFG/MSBNK-BAFG-CSL2311108788.txt index 580b4a87c72..ad727a8236f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108788.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108788.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)NC(=C3C=CC=CC3=O)N2 CH$IUPAC: InChI=1S/C13H10N2O/c16-12-8-4-1-5-9(12)13-14-10-6-2-3-7-11(10)15-13/h1-8,14-15H CH$LINK: CAS 2963-66-8 CH$LINK: INCHIKEY IOJWAAXMYYMGMG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108789.txt b/BAFG/MSBNK-BAFG-CSL2311108789.txt index 219ff31f9eb..bfc134502a1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108789.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108789.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)NC(=C3C=CC=CC3=O)N2 CH$IUPAC: InChI=1S/C13H10N2O/c16-12-8-4-1-5-9(12)13-14-10-6-2-3-7-11(10)15-13/h1-8,14-15H CH$LINK: CAS 2963-66-8 CH$LINK: INCHIKEY IOJWAAXMYYMGMG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108790.txt b/BAFG/MSBNK-BAFG-CSL2311108790.txt index 528bd2c6674..0e69e88f1a5 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108790.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108790.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)NC(=C3C=CC=CC3=O)N2 CH$IUPAC: InChI=1S/C13H10N2O/c16-12-8-4-1-5-9(12)13-14-10-6-2-3-7-11(10)15-13/h1-8,14-15H CH$LINK: CAS 2963-66-8 CH$LINK: INCHIKEY IOJWAAXMYYMGMG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108791.txt b/BAFG/MSBNK-BAFG-CSL2311108791.txt index e95a720a21c..a7f9ab825b4 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108791.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108791.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)NC(=C3C=CC=CC3=O)N2 CH$IUPAC: InChI=1S/C13H10N2O/c16-12-8-4-1-5-9(12)13-14-10-6-2-3-7-11(10)15-13/h1-8,14-15H CH$LINK: CAS 2963-66-8 CH$LINK: INCHIKEY IOJWAAXMYYMGMG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108792.txt b/BAFG/MSBNK-BAFG-CSL2311108792.txt index e2c52c31078..0aea9a9ce02 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108792.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108792.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)NC(=C3C=CC=CC3=O)N2 CH$IUPAC: InChI=1S/C13H10N2O/c16-12-8-4-1-5-9(12)13-14-10-6-2-3-7-11(10)15-13/h1-8,14-15H CH$LINK: CAS 2963-66-8 CH$LINK: INCHIKEY IOJWAAXMYYMGMG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108793.txt b/BAFG/MSBNK-BAFG-CSL2311108793.txt index 31b91cb42df..a7deda05fd5 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108793.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108793.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)NC(=C3C=CC=CC3=O)N2 CH$IUPAC: InChI=1S/C13H10N2O/c16-12-8-4-1-5-9(12)13-14-10-6-2-3-7-11(10)15-13/h1-8,14-15H CH$LINK: CAS 2963-66-8 CH$LINK: INCHIKEY IOJWAAXMYYMGMG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108794.txt b/BAFG/MSBNK-BAFG-CSL2311108794.txt index ed5d55fffc3..4cf8bf0b3ae 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108794.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108794.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)NC(=C3C=CC=CC3=O)N2 CH$IUPAC: InChI=1S/C13H10N2O/c16-12-8-4-1-5-9(12)13-14-10-6-2-3-7-11(10)15-13/h1-8,14-15H CH$LINK: CAS 2963-66-8 CH$LINK: INCHIKEY IOJWAAXMYYMGMG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108795.txt b/BAFG/MSBNK-BAFG-CSL2311108795.txt index 3608797619e..4933e902d02 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108795.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108795.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)NC(=C3C=CC=CC3=O)N2 CH$IUPAC: InChI=1S/C13H10N2O/c16-12-8-4-1-5-9(12)13-14-10-6-2-3-7-11(10)15-13/h1-8,14-15H CH$LINK: CAS 2963-66-8 CH$LINK: INCHIKEY IOJWAAXMYYMGMG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108796.txt b/BAFG/MSBNK-BAFG-CSL2311108796.txt index 97b76a33f8a..6a7d591b3e8 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108796.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108796.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)NC(=C3C=CC=CC3=O)N2 CH$IUPAC: InChI=1S/C13H10N2O/c16-12-8-4-1-5-9(12)13-14-10-6-2-3-7-11(10)15-13/h1-8,14-15H CH$LINK: CAS 2963-66-8 CH$LINK: INCHIKEY IOJWAAXMYYMGMG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108797.txt b/BAFG/MSBNK-BAFG-CSL2311108797.txt index f473e5d3fd3..177c526a3b3 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108797.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108797.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)NC(=C3C=CC=CC3=O)N2 CH$IUPAC: InChI=1S/C13H10N2O/c16-12-8-4-1-5-9(12)13-14-10-6-2-3-7-11(10)15-13/h1-8,14-15H CH$LINK: CAS 2963-66-8 CH$LINK: INCHIKEY IOJWAAXMYYMGMG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108798.txt b/BAFG/MSBNK-BAFG-CSL2311108798.txt index 357588db3f2..30a27546750 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108798.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108798.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)NC(=C3C=CC=CC3=O)N2 CH$IUPAC: InChI=1S/C13H10N2O/c16-12-8-4-1-5-9(12)13-14-10-6-2-3-7-11(10)15-13/h1-8,14-15H CH$LINK: CAS 2963-66-8 CH$LINK: INCHIKEY IOJWAAXMYYMGMG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108799.txt b/BAFG/MSBNK-BAFG-CSL2311108799.txt index 2cb254acc3f..fd80641076b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108799.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108799.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CCNC(C1)C(C2=CC(=NC3=C2C=CC=C3C(F)(F)F)C(F)(F)F)O CH$IUPAC: InChI=1S/C17H16F6N2O/c18-16(19,20)11-5-3-4-9-10(15(26)12-6-1-2-7-24-12)8-13(17(21,22)23)25-14(9)11/h3-5,8,12,15,24,26H,1-2,6-7H2 CH$LINK: CAS 53230-10-7 CH$LINK: INCHIKEY XEEQGYMUWCZPDN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004538; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; 4-quinolinemethanols AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108800.txt b/BAFG/MSBNK-BAFG-CSL2311108800.txt index 98e32f3b53a..73176f4f9c4 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108800.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108800.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CCNC(C1)C(C2=CC(=NC3=C2C=CC=C3C(F)(F)F)C(F)(F)F)O CH$IUPAC: InChI=1S/C17H16F6N2O/c18-16(19,20)11-5-3-4-9-10(15(26)12-6-1-2-7-24-12)8-13(17(21,22)23)25-14(9)11/h3-5,8,12,15,24,26H,1-2,6-7H2 CH$LINK: CAS 53230-10-7 CH$LINK: INCHIKEY XEEQGYMUWCZPDN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004538; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; 4-quinolinemethanols AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108801.txt b/BAFG/MSBNK-BAFG-CSL2311108801.txt index 2eb2e3efd11..882b4fd91d3 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108801.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108801.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CCNC(C1)C(C2=CC(=NC3=C2C=CC=C3C(F)(F)F)C(F)(F)F)O CH$IUPAC: InChI=1S/C17H16F6N2O/c18-16(19,20)11-5-3-4-9-10(15(26)12-6-1-2-7-24-12)8-13(17(21,22)23)25-14(9)11/h3-5,8,12,15,24,26H,1-2,6-7H2 CH$LINK: CAS 53230-10-7 CH$LINK: INCHIKEY XEEQGYMUWCZPDN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004538; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; 4-quinolinemethanols AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108802.txt b/BAFG/MSBNK-BAFG-CSL2311108802.txt index 67679aa9fad..9ece7bc06ba 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108802.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108802.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CCNC(C1)C(C2=CC(=NC3=C2C=CC=C3C(F)(F)F)C(F)(F)F)O CH$IUPAC: InChI=1S/C17H16F6N2O/c18-16(19,20)11-5-3-4-9-10(15(26)12-6-1-2-7-24-12)8-13(17(21,22)23)25-14(9)11/h3-5,8,12,15,24,26H,1-2,6-7H2 CH$LINK: CAS 53230-10-7 CH$LINK: INCHIKEY XEEQGYMUWCZPDN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004538; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; 4-quinolinemethanols AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108803.txt b/BAFG/MSBNK-BAFG-CSL2311108803.txt index 67919441536..ae4db85e06c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108803.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108803.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CCNC(C1)C(C2=CC(=NC3=C2C=CC=C3C(F)(F)F)C(F)(F)F)O CH$IUPAC: InChI=1S/C17H16F6N2O/c18-16(19,20)11-5-3-4-9-10(15(26)12-6-1-2-7-24-12)8-13(17(21,22)23)25-14(9)11/h3-5,8,12,15,24,26H,1-2,6-7H2 CH$LINK: CAS 53230-10-7 CH$LINK: INCHIKEY XEEQGYMUWCZPDN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004538; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; 4-quinolinemethanols AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108804.txt b/BAFG/MSBNK-BAFG-CSL2311108804.txt index c82bba25407..565d78a7f4f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108804.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108804.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CCNC(C1)C(C2=CC(=NC3=C2C=CC=C3C(F)(F)F)C(F)(F)F)O CH$IUPAC: InChI=1S/C17H16F6N2O/c18-16(19,20)11-5-3-4-9-10(15(26)12-6-1-2-7-24-12)8-13(17(21,22)23)25-14(9)11/h3-5,8,12,15,24,26H,1-2,6-7H2 CH$LINK: CAS 53230-10-7 CH$LINK: INCHIKEY XEEQGYMUWCZPDN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004538; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; 4-quinolinemethanols AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108805.txt b/BAFG/MSBNK-BAFG-CSL2311108805.txt index b41ce55c578..175622b085d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108805.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108805.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CCNC(C1)C(C2=CC(=NC3=C2C=CC=C3C(F)(F)F)C(F)(F)F)O CH$IUPAC: InChI=1S/C17H16F6N2O/c18-16(19,20)11-5-3-4-9-10(15(26)12-6-1-2-7-24-12)8-13(17(21,22)23)25-14(9)11/h3-5,8,12,15,24,26H,1-2,6-7H2 CH$LINK: CAS 53230-10-7 CH$LINK: INCHIKEY XEEQGYMUWCZPDN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004538; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; 4-quinolinemethanols AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108806.txt b/BAFG/MSBNK-BAFG-CSL2311108806.txt index 08a8b128fc2..fc9083b7e23 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108806.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108806.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CCNC(C1)C(C2=CC(=NC3=C2C=CC=C3C(F)(F)F)C(F)(F)F)O CH$IUPAC: InChI=1S/C17H16F6N2O/c18-16(19,20)11-5-3-4-9-10(15(26)12-6-1-2-7-24-12)8-13(17(21,22)23)25-14(9)11/h3-5,8,12,15,24,26H,1-2,6-7H2 CH$LINK: CAS 53230-10-7 CH$LINK: INCHIKEY XEEQGYMUWCZPDN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004538; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; 4-quinolinemethanols AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108807.txt b/BAFG/MSBNK-BAFG-CSL2311108807.txt index 2fddf62eef9..94e67b18851 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108807.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108807.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CCNC(C1)C(C2=CC(=NC3=C2C=CC=C3C(F)(F)F)C(F)(F)F)O CH$IUPAC: InChI=1S/C17H16F6N2O/c18-16(19,20)11-5-3-4-9-10(15(26)12-6-1-2-7-24-12)8-13(17(21,22)23)25-14(9)11/h3-5,8,12,15,24,26H,1-2,6-7H2 CH$LINK: CAS 53230-10-7 CH$LINK: INCHIKEY XEEQGYMUWCZPDN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004538; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; 4-quinolinemethanols AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108808.txt b/BAFG/MSBNK-BAFG-CSL2311108808.txt index 745d7049f85..dfacd46c466 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108808.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108808.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CCNC(C1)C(C2=CC(=NC3=C2C=CC=C3C(F)(F)F)C(F)(F)F)O CH$IUPAC: InChI=1S/C17H16F6N2O/c18-16(19,20)11-5-3-4-9-10(15(26)12-6-1-2-7-24-12)8-13(17(21,22)23)25-14(9)11/h3-5,8,12,15,24,26H,1-2,6-7H2 CH$LINK: CAS 53230-10-7 CH$LINK: INCHIKEY XEEQGYMUWCZPDN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004538; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; 4-quinolinemethanols AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108809.txt b/BAFG/MSBNK-BAFG-CSL2311108809.txt index cfaf1a91f78..d1cbc13ddbe 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108809.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108809.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CCNC(C1)C(C2=CC(=NC3=C2C=CC=C3C(F)(F)F)C(F)(F)F)O CH$IUPAC: InChI=1S/C17H16F6N2O/c18-16(19,20)11-5-3-4-9-10(15(26)12-6-1-2-7-24-12)8-13(17(21,22)23)25-14(9)11/h3-5,8,12,15,24,26H,1-2,6-7H2 CH$LINK: CAS 53230-10-7 CH$LINK: INCHIKEY XEEQGYMUWCZPDN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004538; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; 4-quinolinemethanols AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108810.txt b/BAFG/MSBNK-BAFG-CSL2311108810.txt index 51c16a1f373..85f70c8c603 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108810.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108810.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CCNC(C1)C(C2=CC(=NC3=C2C=CC=C3C(F)(F)F)C(F)(F)F)O CH$IUPAC: InChI=1S/C17H16F6N2O/c18-16(19,20)11-5-3-4-9-10(15(26)12-6-1-2-7-24-12)8-13(17(21,22)23)25-14(9)11/h3-5,8,12,15,24,26H,1-2,6-7H2 CH$LINK: CAS 53230-10-7 CH$LINK: INCHIKEY XEEQGYMUWCZPDN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004538; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; 4-quinolinemethanols AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108811.txt b/BAFG/MSBNK-BAFG-CSL2311108811.txt index 902655dcd3a..9fcd5f79390 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108811.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108811.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CCNC(C1)C(C2=CC(=NC3=C2C=CC=C3C(F)(F)F)C(F)(F)F)O CH$IUPAC: InChI=1S/C17H16F6N2O/c18-16(19,20)11-5-3-4-9-10(15(26)12-6-1-2-7-24-12)8-13(17(21,22)23)25-14(9)11/h3-5,8,12,15,24,26H,1-2,6-7H2 CH$LINK: CAS 53230-10-7 CH$LINK: INCHIKEY XEEQGYMUWCZPDN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004538; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; 4-quinolinemethanols AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108812.txt b/BAFG/MSBNK-BAFG-CSL2311108812.txt index 44695718c1c..508ff087a5a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108812.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108812.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CCNC(C1)C(C2=CC(=NC3=C2C=CC=C3C(F)(F)F)C(F)(F)F)O CH$IUPAC: InChI=1S/C17H16F6N2O/c18-16(19,20)11-5-3-4-9-10(15(26)12-6-1-2-7-24-12)8-13(17(21,22)23)25-14(9)11/h3-5,8,12,15,24,26H,1-2,6-7H2 CH$LINK: CAS 53230-10-7 CH$LINK: INCHIKEY XEEQGYMUWCZPDN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004538; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; 4-quinolinemethanols AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108813.txt b/BAFG/MSBNK-BAFG-CSL2311108813.txt index 6725065c959..19d0dee193c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108813.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108813.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CCNC(C1)C(C2=CC(=NC3=C2C=CC=C3C(F)(F)F)C(F)(F)F)O CH$IUPAC: InChI=1S/C17H16F6N2O/c18-16(19,20)11-5-3-4-9-10(15(26)12-6-1-2-7-24-12)8-13(17(21,22)23)25-14(9)11/h3-5,8,12,15,24,26H,1-2,6-7H2 CH$LINK: CAS 53230-10-7 CH$LINK: INCHIKEY XEEQGYMUWCZPDN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004538; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; 4-quinolinemethanols AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108814.txt b/BAFG/MSBNK-BAFG-CSL2311108814.txt index fc234f0782c..d8fa7c1b2c2 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108814.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108814.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CCNC(C1)C(C2=CC(=NC3=C2C=CC=C3C(F)(F)F)C(F)(F)F)O CH$IUPAC: InChI=1S/C17H16F6N2O/c18-16(19,20)11-5-3-4-9-10(15(26)12-6-1-2-7-24-12)8-13(17(21,22)23)25-14(9)11/h3-5,8,12,15,24,26H,1-2,6-7H2 CH$LINK: CAS 53230-10-7 CH$LINK: INCHIKEY XEEQGYMUWCZPDN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004538; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; 4-quinolinemethanols AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108815.txt b/BAFG/MSBNK-BAFG-CSL2311108815.txt index 460170ebb5e..1a96f275503 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108815.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108815.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=C(C(=CC=C1)OC)OC CH$IUPAC: InChI=1S/C9H12O3/c1-10-7-5-4-6-8(11-2)9(7)12-3/h4-6H,1-3H3 CH$LINK: CAS 634-36-6 CH$LINK: INCHIKEY CRUILBNAQILVHZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000138; Organic compounds; Benzenoids; Phenol ethers; Anisoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108816.txt b/BAFG/MSBNK-BAFG-CSL2311108816.txt index d60432d831c..cd759879f7c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108816.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108816.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=C(C(=CC=C1)OC)OC CH$IUPAC: InChI=1S/C9H12O3/c1-10-7-5-4-6-8(11-2)9(7)12-3/h4-6H,1-3H3 CH$LINK: CAS 634-36-6 CH$LINK: INCHIKEY CRUILBNAQILVHZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000138; Organic compounds; Benzenoids; Phenol ethers; Anisoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108817.txt b/BAFG/MSBNK-BAFG-CSL2311108817.txt index 0bc21270ec5..6006aaef272 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108817.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108817.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=C(C(=CC=C1)OC)OC CH$IUPAC: InChI=1S/C9H12O3/c1-10-7-5-4-6-8(11-2)9(7)12-3/h4-6H,1-3H3 CH$LINK: CAS 634-36-6 CH$LINK: INCHIKEY CRUILBNAQILVHZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000138; Organic compounds; Benzenoids; Phenol ethers; Anisoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108818.txt b/BAFG/MSBNK-BAFG-CSL2311108818.txt index 7893d18e939..1a5b28e117c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108818.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108818.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=C(C(=CC=C1)OC)OC CH$IUPAC: InChI=1S/C9H12O3/c1-10-7-5-4-6-8(11-2)9(7)12-3/h4-6H,1-3H3 CH$LINK: CAS 634-36-6 CH$LINK: INCHIKEY CRUILBNAQILVHZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000138; Organic compounds; Benzenoids; Phenol ethers; Anisoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108819.txt b/BAFG/MSBNK-BAFG-CSL2311108819.txt index cfc899d9851..27fac3e68e9 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108819.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108819.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=C(C(=CC=C1)OC)OC CH$IUPAC: InChI=1S/C9H12O3/c1-10-7-5-4-6-8(11-2)9(7)12-3/h4-6H,1-3H3 CH$LINK: CAS 634-36-6 CH$LINK: INCHIKEY CRUILBNAQILVHZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000138; Organic compounds; Benzenoids; Phenol ethers; Anisoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108820.txt b/BAFG/MSBNK-BAFG-CSL2311108820.txt index d81c65454c5..51fbba7e82f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108820.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108820.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=C(C(=CC=C1)OC)OC CH$IUPAC: InChI=1S/C9H12O3/c1-10-7-5-4-6-8(11-2)9(7)12-3/h4-6H,1-3H3 CH$LINK: CAS 634-36-6 CH$LINK: INCHIKEY CRUILBNAQILVHZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000138; Organic compounds; Benzenoids; Phenol ethers; Anisoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108821.txt b/BAFG/MSBNK-BAFG-CSL2311108821.txt index 6fe7cc5ce11..68d8fd7c002 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108821.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108821.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=C(C(=CC=C1)OC)OC CH$IUPAC: InChI=1S/C9H12O3/c1-10-7-5-4-6-8(11-2)9(7)12-3/h4-6H,1-3H3 CH$LINK: CAS 634-36-6 CH$LINK: INCHIKEY CRUILBNAQILVHZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000138; Organic compounds; Benzenoids; Phenol ethers; Anisoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108822.txt b/BAFG/MSBNK-BAFG-CSL2311108822.txt index 4f4709da6cd..845f604bbc9 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108822.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108822.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=C(C(=CC=C1)OC)OC CH$IUPAC: InChI=1S/C9H12O3/c1-10-7-5-4-6-8(11-2)9(7)12-3/h4-6H,1-3H3 CH$LINK: CAS 634-36-6 CH$LINK: INCHIKEY CRUILBNAQILVHZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000138; Organic compounds; Benzenoids; Phenol ethers; Anisoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108823.txt b/BAFG/MSBNK-BAFG-CSL2311108823.txt index 23ed894096b..4112fe3d7fc 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108823.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108823.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)N1CCN(CC1)C2=CC=C(C=C2)OCC3COC(O3)(CN4C=CN=C4)C5=C(C=C(C=C5)Cl) CH$IUPAC: InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3 CH$LINK: CAS 65277-42-1 CH$LINK: INCHIKEY XMAYWYJOQHXEEK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000189; Organic compounds; Organoheterocyclic compounds; Diazinanes; Piperazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108824.txt b/BAFG/MSBNK-BAFG-CSL2311108824.txt index e8ae196850d..81b088f4aea 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108824.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108824.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)N1CCN(CC1)C2=CC=C(C=C2)OCC3COC(O3)(CN4C=CN=C4)C5=C(C=C(C=C5)Cl) CH$IUPAC: InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3 CH$LINK: CAS 65277-42-1 CH$LINK: INCHIKEY XMAYWYJOQHXEEK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000189; Organic compounds; Organoheterocyclic compounds; Diazinanes; Piperazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108825.txt b/BAFG/MSBNK-BAFG-CSL2311108825.txt index 1a7b392f677..1c2a261d59f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108825.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108825.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)N1CCN(CC1)C2=CC=C(C=C2)OCC3COC(O3)(CN4C=CN=C4)C5=C(C=C(C=C5)Cl) CH$IUPAC: InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3 CH$LINK: CAS 65277-42-1 CH$LINK: INCHIKEY XMAYWYJOQHXEEK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000189; Organic compounds; Organoheterocyclic compounds; Diazinanes; Piperazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108826.txt b/BAFG/MSBNK-BAFG-CSL2311108826.txt index 1a21fa216ed..50119c780ce 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108826.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108826.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)N1CCN(CC1)C2=CC=C(C=C2)OCC3COC(O3)(CN4C=CN=C4)C5=C(C=C(C=C5)Cl) CH$IUPAC: InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3 CH$LINK: CAS 65277-42-1 CH$LINK: INCHIKEY XMAYWYJOQHXEEK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000189; Organic compounds; Organoheterocyclic compounds; Diazinanes; Piperazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108827.txt b/BAFG/MSBNK-BAFG-CSL2311108827.txt index 017c61e525e..cbe8848d0ed 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108827.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108827.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)N1CCN(CC1)C2=CC=C(C=C2)OCC3COC(O3)(CN4C=CN=C4)C5=C(C=C(C=C5)Cl) CH$IUPAC: InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3 CH$LINK: CAS 65277-42-1 CH$LINK: INCHIKEY XMAYWYJOQHXEEK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000189; Organic compounds; Organoheterocyclic compounds; Diazinanes; Piperazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108828.txt b/BAFG/MSBNK-BAFG-CSL2311108828.txt index 59ac46448f3..335606e00b6 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108828.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108828.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)N1CCN(CC1)C2=CC=C(C=C2)OCC3COC(O3)(CN4C=CN=C4)C5=C(C=C(C=C5)Cl) CH$IUPAC: InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3 CH$LINK: CAS 65277-42-1 CH$LINK: INCHIKEY XMAYWYJOQHXEEK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000189; Organic compounds; Organoheterocyclic compounds; Diazinanes; Piperazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108829.txt b/BAFG/MSBNK-BAFG-CSL2311108829.txt index 3de8cca1177..8edd607e2e4 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108829.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108829.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)N1CCN(CC1)C2=CC=C(C=C2)OCC3COC(O3)(CN4C=CN=C4)C5=C(C=C(C=C5)Cl) CH$IUPAC: InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3 CH$LINK: CAS 65277-42-1 CH$LINK: INCHIKEY XMAYWYJOQHXEEK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000189; Organic compounds; Organoheterocyclic compounds; Diazinanes; Piperazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108830.txt b/BAFG/MSBNK-BAFG-CSL2311108830.txt index c313c036b48..6e8acf619f6 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108830.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108830.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)N1CCN(CC1)C2=CC=C(C=C2)OCC3COC(O3)(CN4C=CN=C4)C5=C(C=C(C=C5)Cl) CH$IUPAC: InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3 CH$LINK: CAS 65277-42-1 CH$LINK: INCHIKEY XMAYWYJOQHXEEK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000189; Organic compounds; Organoheterocyclic compounds; Diazinanes; Piperazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108831.txt b/BAFG/MSBNK-BAFG-CSL2311108831.txt index 4a8ce702e52..5b9eee39eb2 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108831.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108831.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)N1CCN(CC1)C2=CC=C(C=C2)OCC3COC(O3)(CN4C=CN=C4)C5=C(C=C(C=C5)Cl) CH$IUPAC: InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3 CH$LINK: CAS 65277-42-1 CH$LINK: INCHIKEY XMAYWYJOQHXEEK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000189; Organic compounds; Organoheterocyclic compounds; Diazinanes; Piperazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108832.txt b/BAFG/MSBNK-BAFG-CSL2311108832.txt index 5ee7c015f63..180867e91ae 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108832.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108832.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)N1CCN(CC1)C2=CC=C(C=C2)OCC3COC(O3)(CN4C=CN=C4)C5=C(C=C(C=C5)Cl) CH$IUPAC: InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3 CH$LINK: CAS 65277-42-1 CH$LINK: INCHIKEY XMAYWYJOQHXEEK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000189; Organic compounds; Organoheterocyclic compounds; Diazinanes; Piperazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108833.txt b/BAFG/MSBNK-BAFG-CSL2311108833.txt index bc193111b47..04b68bdfa36 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108833.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108833.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)N1CCN(CC1)C2=CC=C(C=C2)OCC3COC(O3)(CN4C=CN=C4)C5=C(C=C(C=C5)Cl) CH$IUPAC: InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3 CH$LINK: CAS 65277-42-1 CH$LINK: INCHIKEY XMAYWYJOQHXEEK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000189; Organic compounds; Organoheterocyclic compounds; Diazinanes; Piperazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108834.txt b/BAFG/MSBNK-BAFG-CSL2311108834.txt index cfba7748e32..318278a67a9 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108834.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108834.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)N1CCN(CC1)C2=CC=C(C=C2)OCC3COC(O3)(CN4C=CN=C4)C5=C(C=C(C=C5)Cl) CH$IUPAC: InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3 CH$LINK: CAS 65277-42-1 CH$LINK: INCHIKEY XMAYWYJOQHXEEK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000189; Organic compounds; Organoheterocyclic compounds; Diazinanes; Piperazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108835.txt b/BAFG/MSBNK-BAFG-CSL2311108835.txt index dfa77cef54c..c4947c8285d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108835.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108835.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)N1CCN(CC1)C2=CC=C(C=C2)OCC3COC(O3)(CN4C=CN=C4)C5=C(C=C(C=C5)Cl) CH$IUPAC: InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3 CH$LINK: CAS 65277-42-1 CH$LINK: INCHIKEY XMAYWYJOQHXEEK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000189; Organic compounds; Organoheterocyclic compounds; Diazinanes; Piperazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108836.txt b/BAFG/MSBNK-BAFG-CSL2311108836.txt index aa494927f9a..ddee7f42750 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108836.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108836.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)N1CCN(CC1)C2=CC=C(C=C2)OCC3COC(O3)(CN4C=CN=C4)C5=C(C=C(C=C5)Cl) CH$IUPAC: InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3 CH$LINK: CAS 65277-42-1 CH$LINK: INCHIKEY XMAYWYJOQHXEEK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000189; Organic compounds; Organoheterocyclic compounds; Diazinanes; Piperazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108837.txt b/BAFG/MSBNK-BAFG-CSL2311108837.txt index e120fe7e7f1..5dda98b272f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108837.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108837.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)N1CCN(CC1)C2=CC=C(C=C2)OCC3COC(O3)(CN4C=CN=C4)C5=C(C=C(C=C5)Cl) CH$IUPAC: InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3 CH$LINK: CAS 65277-42-1 CH$LINK: INCHIKEY XMAYWYJOQHXEEK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000189; Organic compounds; Organoheterocyclic compounds; Diazinanes; Piperazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108838.txt b/BAFG/MSBNK-BAFG-CSL2311108838.txt index 44a6e711e27..64de3b2e250 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108838.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108838.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)N1CCN(CC1)C2=CC=C(C=C2)OCC3COC(O3)(CN4C=CN=C4)C5=C(C=C(C=C5)Cl) CH$IUPAC: InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3 CH$LINK: CAS 65277-42-1 CH$LINK: INCHIKEY XMAYWYJOQHXEEK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000189; Organic compounds; Organoheterocyclic compounds; Diazinanes; Piperazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108839.txt b/BAFG/MSBNK-BAFG-CSL2311108839.txt index 16088aeb332..0fc1a1bb896 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108839.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108839.txt @@ -15,6 +15,7 @@ CH$SMILES: C1N2CN3CN1CN(C2)C3 CH$IUPAC: InChI=1S/C6H12N4/c1-7-2-9-4-8(1)5-10(3-7)6-9/h1-6H2 CH$LINK: CAS 100-97-0 CH$LINK: INCHIKEY VKYKSIONXSXAKP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002798; Organic compounds; Organoheterocyclic compounds; Triazinanes; 1,3,5-triazinanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108840.txt b/BAFG/MSBNK-BAFG-CSL2311108840.txt index 8cb29c15bd5..36824e677a7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108840.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108840.txt @@ -15,6 +15,7 @@ CH$SMILES: C1N2CN3CN1CN(C2)C3 CH$IUPAC: InChI=1S/C6H12N4/c1-7-2-9-4-8(1)5-10(3-7)6-9/h1-6H2 CH$LINK: CAS 100-97-0 CH$LINK: INCHIKEY VKYKSIONXSXAKP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002798; Organic compounds; Organoheterocyclic compounds; Triazinanes; 1,3,5-triazinanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108841.txt b/BAFG/MSBNK-BAFG-CSL2311108841.txt index 4d0c6cae5c8..65036d12fbe 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108841.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108841.txt @@ -15,6 +15,7 @@ CH$SMILES: C1N2CN3CN1CN(C2)C3 CH$IUPAC: InChI=1S/C6H12N4/c1-7-2-9-4-8(1)5-10(3-7)6-9/h1-6H2 CH$LINK: CAS 100-97-0 CH$LINK: INCHIKEY VKYKSIONXSXAKP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002798; Organic compounds; Organoheterocyclic compounds; Triazinanes; 1,3,5-triazinanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108842.txt b/BAFG/MSBNK-BAFG-CSL2311108842.txt index 51e058e7b59..3e1dc359dce 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108842.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108842.txt @@ -15,6 +15,7 @@ CH$SMILES: C1N2CN3CN1CN(C2)C3 CH$IUPAC: InChI=1S/C6H12N4/c1-7-2-9-4-8(1)5-10(3-7)6-9/h1-6H2 CH$LINK: CAS 100-97-0 CH$LINK: INCHIKEY VKYKSIONXSXAKP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002798; Organic compounds; Organoheterocyclic compounds; Triazinanes; 1,3,5-triazinanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108843.txt b/BAFG/MSBNK-BAFG-CSL2311108843.txt index 225cb995367..1e0aa71189f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108843.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108843.txt @@ -15,6 +15,7 @@ CH$SMILES: C1N2CN3CN1CN(C2)C3 CH$IUPAC: InChI=1S/C6H12N4/c1-7-2-9-4-8(1)5-10(3-7)6-9/h1-6H2 CH$LINK: CAS 100-97-0 CH$LINK: INCHIKEY VKYKSIONXSXAKP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002798; Organic compounds; Organoheterocyclic compounds; Triazinanes; 1,3,5-triazinanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108844.txt b/BAFG/MSBNK-BAFG-CSL2311108844.txt index a3a68ba8edf..302599bb859 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108844.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108844.txt @@ -15,6 +15,7 @@ CH$SMILES: C1N2CN3CN1CN(C2)C3 CH$IUPAC: InChI=1S/C6H12N4/c1-7-2-9-4-8(1)5-10(3-7)6-9/h1-6H2 CH$LINK: CAS 100-97-0 CH$LINK: INCHIKEY VKYKSIONXSXAKP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002798; Organic compounds; Organoheterocyclic compounds; Triazinanes; 1,3,5-triazinanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108845.txt b/BAFG/MSBNK-BAFG-CSL2311108845.txt index fc317f7d5c9..0ee39d6f679 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108845.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108845.txt @@ -15,6 +15,7 @@ CH$SMILES: C1N2CN3CN1CN(C2)C3 CH$IUPAC: InChI=1S/C6H12N4/c1-7-2-9-4-8(1)5-10(3-7)6-9/h1-6H2 CH$LINK: CAS 100-97-0 CH$LINK: INCHIKEY VKYKSIONXSXAKP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002798; Organic compounds; Organoheterocyclic compounds; Triazinanes; 1,3,5-triazinanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108846.txt b/BAFG/MSBNK-BAFG-CSL2311108846.txt index cf70d06b8c6..877f8854ad5 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108846.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108846.txt @@ -15,6 +15,7 @@ CH$SMILES: C1N2CN3CN1CN(C2)C3 CH$IUPAC: InChI=1S/C6H12N4/c1-7-2-9-4-8(1)5-10(3-7)6-9/h1-6H2 CH$LINK: CAS 100-97-0 CH$LINK: INCHIKEY VKYKSIONXSXAKP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002798; Organic compounds; Organoheterocyclic compounds; Triazinanes; 1,3,5-triazinanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108847.txt b/BAFG/MSBNK-BAFG-CSL2311108847.txt index b59080229e1..1ec208c5e53 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108847.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108847.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCC(CC)COC(=O)C(=C(C1=CC=CC=C1)C2=CC=CC=C2)C#N CH$IUPAC: InChI=1S/C24H27NO2/c1-3-5-12-19(4-2)18-27-24(26)22(17-25)23(20-13-8-6-9-14-20)21-15-10-7-11-16-21/h6-11,13-16,19H,3-5,12,18H2,1-2H3 CH$LINK: CAS 6197-30-4 CH$LINK: INCHIKEY FMJSMJQBSVNSBF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108848.txt b/BAFG/MSBNK-BAFG-CSL2311108848.txt index 0e1c08e5dba..004b54be8f1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108848.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108848.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCC(CC)COC(=O)C(=C(C1=CC=CC=C1)C2=CC=CC=C2)C#N CH$IUPAC: InChI=1S/C24H27NO2/c1-3-5-12-19(4-2)18-27-24(26)22(17-25)23(20-13-8-6-9-14-20)21-15-10-7-11-16-21/h6-11,13-16,19H,3-5,12,18H2,1-2H3 CH$LINK: CAS 6197-30-4 CH$LINK: INCHIKEY FMJSMJQBSVNSBF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108849.txt b/BAFG/MSBNK-BAFG-CSL2311108849.txt index 86613b38d87..777c9edfbad 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108849.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108849.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCC(CC)COC(=O)C(=C(C1=CC=CC=C1)C2=CC=CC=C2)C#N CH$IUPAC: InChI=1S/C24H27NO2/c1-3-5-12-19(4-2)18-27-24(26)22(17-25)23(20-13-8-6-9-14-20)21-15-10-7-11-16-21/h6-11,13-16,19H,3-5,12,18H2,1-2H3 CH$LINK: CAS 6197-30-4 CH$LINK: INCHIKEY FMJSMJQBSVNSBF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108850.txt b/BAFG/MSBNK-BAFG-CSL2311108850.txt index dc4d53f146c..1cf6e21e90e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108850.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108850.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCC(CC)COC(=O)C(=C(C1=CC=CC=C1)C2=CC=CC=C2)C#N CH$IUPAC: InChI=1S/C24H27NO2/c1-3-5-12-19(4-2)18-27-24(26)22(17-25)23(20-13-8-6-9-14-20)21-15-10-7-11-16-21/h6-11,13-16,19H,3-5,12,18H2,1-2H3 CH$LINK: CAS 6197-30-4 CH$LINK: INCHIKEY FMJSMJQBSVNSBF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108851.txt b/BAFG/MSBNK-BAFG-CSL2311108851.txt index fd4c11173ea..30333f88091 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108851.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108851.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCC(CC)COC(=O)C(=C(C1=CC=CC=C1)C2=CC=CC=C2)C#N CH$IUPAC: InChI=1S/C24H27NO2/c1-3-5-12-19(4-2)18-27-24(26)22(17-25)23(20-13-8-6-9-14-20)21-15-10-7-11-16-21/h6-11,13-16,19H,3-5,12,18H2,1-2H3 CH$LINK: CAS 6197-30-4 CH$LINK: INCHIKEY FMJSMJQBSVNSBF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108852.txt b/BAFG/MSBNK-BAFG-CSL2311108852.txt index c5e4bb77484..392ffef3759 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108852.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108852.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCC(CC)COC(=O)C(=C(C1=CC=CC=C1)C2=CC=CC=C2)C#N CH$IUPAC: InChI=1S/C24H27NO2/c1-3-5-12-19(4-2)18-27-24(26)22(17-25)23(20-13-8-6-9-14-20)21-15-10-7-11-16-21/h6-11,13-16,19H,3-5,12,18H2,1-2H3 CH$LINK: CAS 6197-30-4 CH$LINK: INCHIKEY FMJSMJQBSVNSBF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108853.txt b/BAFG/MSBNK-BAFG-CSL2311108853.txt index f2d3a58a55e..de525061c2b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108853.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108853.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCC(CC)COC(=O)C(=C(C1=CC=CC=C1)C2=CC=CC=C2)C#N CH$IUPAC: InChI=1S/C24H27NO2/c1-3-5-12-19(4-2)18-27-24(26)22(17-25)23(20-13-8-6-9-14-20)21-15-10-7-11-16-21/h6-11,13-16,19H,3-5,12,18H2,1-2H3 CH$LINK: CAS 6197-30-4 CH$LINK: INCHIKEY FMJSMJQBSVNSBF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108854.txt b/BAFG/MSBNK-BAFG-CSL2311108854.txt index 7029c6317b0..1603082b7d6 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108854.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108854.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCC(CC)COC(=O)C(=C(C1=CC=CC=C1)C2=CC=CC=C2)C#N CH$IUPAC: InChI=1S/C24H27NO2/c1-3-5-12-19(4-2)18-27-24(26)22(17-25)23(20-13-8-6-9-14-20)21-15-10-7-11-16-21/h6-11,13-16,19H,3-5,12,18H2,1-2H3 CH$LINK: CAS 6197-30-4 CH$LINK: INCHIKEY FMJSMJQBSVNSBF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108855.txt b/BAFG/MSBNK-BAFG-CSL2311108855.txt index 400a13a3c67..78a8270de75 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108855.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108855.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCC(CC)COC(=O)C(=C(C1=CC=CC=C1)C2=CC=CC=C2)C#N CH$IUPAC: InChI=1S/C24H27NO2/c1-3-5-12-19(4-2)18-27-24(26)22(17-25)23(20-13-8-6-9-14-20)21-15-10-7-11-16-21/h6-11,13-16,19H,3-5,12,18H2,1-2H3 CH$LINK: CAS 6197-30-4 CH$LINK: INCHIKEY FMJSMJQBSVNSBF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108856.txt b/BAFG/MSBNK-BAFG-CSL2311108856.txt index bcd8ca3ad25..2e0fe9c1670 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108856.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108856.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCC(CC)COC(=O)C(=C(C1=CC=CC=C1)C2=CC=CC=C2)C#N CH$IUPAC: InChI=1S/C24H27NO2/c1-3-5-12-19(4-2)18-27-24(26)22(17-25)23(20-13-8-6-9-14-20)21-15-10-7-11-16-21/h6-11,13-16,19H,3-5,12,18H2,1-2H3 CH$LINK: CAS 6197-30-4 CH$LINK: INCHIKEY FMJSMJQBSVNSBF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108857.txt b/BAFG/MSBNK-BAFG-CSL2311108857.txt index ec36f95e9cf..3bc772c568f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108857.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108857.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCC(CC)COC(=O)C(=C(C1=CC=CC=C1)C2=CC=CC=C2)C#N CH$IUPAC: InChI=1S/C24H27NO2/c1-3-5-12-19(4-2)18-27-24(26)22(17-25)23(20-13-8-6-9-14-20)21-15-10-7-11-16-21/h6-11,13-16,19H,3-5,12,18H2,1-2H3 CH$LINK: CAS 6197-30-4 CH$LINK: INCHIKEY FMJSMJQBSVNSBF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108858.txt b/BAFG/MSBNK-BAFG-CSL2311108858.txt index 60d90dbd7cc..713212b1cfd 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108858.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108858.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCC(CC)COC(=O)C(=C(C1=CC=CC=C1)C2=CC=CC=C2)C#N CH$IUPAC: InChI=1S/C24H27NO2/c1-3-5-12-19(4-2)18-27-24(26)22(17-25)23(20-13-8-6-9-14-20)21-15-10-7-11-16-21/h6-11,13-16,19H,3-5,12,18H2,1-2H3 CH$LINK: CAS 6197-30-4 CH$LINK: INCHIKEY FMJSMJQBSVNSBF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108859.txt b/BAFG/MSBNK-BAFG-CSL2311108859.txt index ae851c1cb65..23ed0827e92 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108859.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108859.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCC(CC)COC(=O)C(=C(C1=CC=CC=C1)C2=CC=CC=C2)C#N CH$IUPAC: InChI=1S/C24H27NO2/c1-3-5-12-19(4-2)18-27-24(26)22(17-25)23(20-13-8-6-9-14-20)21-15-10-7-11-16-21/h6-11,13-16,19H,3-5,12,18H2,1-2H3 CH$LINK: CAS 6197-30-4 CH$LINK: INCHIKEY FMJSMJQBSVNSBF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108860.txt b/BAFG/MSBNK-BAFG-CSL2311108860.txt index 729a382aedc..b14382ebddf 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108860.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108860.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCC(CC)COC(=O)C(=C(C1=CC=CC=C1)C2=CC=CC=C2)C#N CH$IUPAC: InChI=1S/C24H27NO2/c1-3-5-12-19(4-2)18-27-24(26)22(17-25)23(20-13-8-6-9-14-20)21-15-10-7-11-16-21/h6-11,13-16,19H,3-5,12,18H2,1-2H3 CH$LINK: CAS 6197-30-4 CH$LINK: INCHIKEY FMJSMJQBSVNSBF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108861.txt b/BAFG/MSBNK-BAFG-CSL2311108861.txt index 17edd152934..53cc5f60173 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108861.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108861.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCC(CC)COC(=O)C(=C(C1=CC=CC=C1)C2=CC=CC=C2)C#N CH$IUPAC: InChI=1S/C24H27NO2/c1-3-5-12-19(4-2)18-27-24(26)22(17-25)23(20-13-8-6-9-14-20)21-15-10-7-11-16-21/h6-11,13-16,19H,3-5,12,18H2,1-2H3 CH$LINK: CAS 6197-30-4 CH$LINK: INCHIKEY FMJSMJQBSVNSBF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108862.txt b/BAFG/MSBNK-BAFG-CSL2311108862.txt index fdb93ecff75..237a189cbac 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108862.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108862.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCC(CC)COC(=O)C(=C(C1=CC=CC=C1)C2=CC=CC=C2)C#N CH$IUPAC: InChI=1S/C24H27NO2/c1-3-5-12-19(4-2)18-27-24(26)22(17-25)23(20-13-8-6-9-14-20)21-15-10-7-11-16-21/h6-11,13-16,19H,3-5,12,18H2,1-2H3 CH$LINK: CAS 6197-30-4 CH$LINK: INCHIKEY FMJSMJQBSVNSBF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108863.txt b/BAFG/MSBNK-BAFG-CSL2311108863.txt index 04245b73555..8cccf5bdead 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108863.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108863.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=CC(=CC(=C1O)OC)C(=O)O CH$IUPAC: InChI=1S/C9H10O5/c1-13-6-3-5(9(11)12)4-7(14-2)8(6)10/h3-4,10H,1-2H3,(H,11,12) CH$LINK: CAS 530-57-4 CH$LINK: INCHIKEY JMSVCTWVEWCHDZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108864.txt b/BAFG/MSBNK-BAFG-CSL2311108864.txt index 607386a7ff4..d7e4a871c7b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108864.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108864.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=CC(=CC(=C1O)OC)C(=O)O CH$IUPAC: InChI=1S/C9H10O5/c1-13-6-3-5(9(11)12)4-7(14-2)8(6)10/h3-4,10H,1-2H3,(H,11,12) CH$LINK: CAS 530-57-4 CH$LINK: INCHIKEY JMSVCTWVEWCHDZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108865.txt b/BAFG/MSBNK-BAFG-CSL2311108865.txt index f485cd4c146..5a16eeeb439 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108865.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108865.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=CC(=CC(=C1O)OC)C(=O)O CH$IUPAC: InChI=1S/C9H10O5/c1-13-6-3-5(9(11)12)4-7(14-2)8(6)10/h3-4,10H,1-2H3,(H,11,12) CH$LINK: CAS 530-57-4 CH$LINK: INCHIKEY JMSVCTWVEWCHDZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108866.txt b/BAFG/MSBNK-BAFG-CSL2311108866.txt index cca6ff107f6..65ca73abaab 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108866.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108866.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=CC(=CC(=C1O)OC)C(=O)O CH$IUPAC: InChI=1S/C9H10O5/c1-13-6-3-5(9(11)12)4-7(14-2)8(6)10/h3-4,10H,1-2H3,(H,11,12) CH$LINK: CAS 530-57-4 CH$LINK: INCHIKEY JMSVCTWVEWCHDZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108867.txt b/BAFG/MSBNK-BAFG-CSL2311108867.txt index 98a4d980ef2..70ecb126ddf 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108867.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108867.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=CC(=CC(=C1O)OC)C(=O)O CH$IUPAC: InChI=1S/C9H10O5/c1-13-6-3-5(9(11)12)4-7(14-2)8(6)10/h3-4,10H,1-2H3,(H,11,12) CH$LINK: CAS 530-57-4 CH$LINK: INCHIKEY JMSVCTWVEWCHDZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108868.txt b/BAFG/MSBNK-BAFG-CSL2311108868.txt index d5426ac61a1..9e532eb81d9 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108868.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108868.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=CC(=CC(=C1O)OC)C(=O)O CH$IUPAC: InChI=1S/C9H10O5/c1-13-6-3-5(9(11)12)4-7(14-2)8(6)10/h3-4,10H,1-2H3,(H,11,12) CH$LINK: CAS 530-57-4 CH$LINK: INCHIKEY JMSVCTWVEWCHDZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108869.txt b/BAFG/MSBNK-BAFG-CSL2311108869.txt index 241bfa17403..0c2829f4c8a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108869.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108869.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=CC(=CC(=C1O)OC)C(=O)O CH$IUPAC: InChI=1S/C9H10O5/c1-13-6-3-5(9(11)12)4-7(14-2)8(6)10/h3-4,10H,1-2H3,(H,11,12) CH$LINK: CAS 530-57-4 CH$LINK: INCHIKEY JMSVCTWVEWCHDZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108870.txt b/BAFG/MSBNK-BAFG-CSL2311108870.txt index 9266edcdd0c..87086c1757e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108870.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108870.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=CC(=CC(=C1O)OC)C(=O)O CH$IUPAC: InChI=1S/C9H10O5/c1-13-6-3-5(9(11)12)4-7(14-2)8(6)10/h3-4,10H,1-2H3,(H,11,12) CH$LINK: CAS 530-57-4 CH$LINK: INCHIKEY JMSVCTWVEWCHDZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108871.txt b/BAFG/MSBNK-BAFG-CSL2311108871.txt index 4ab7fb155d5..fc2df92d14d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108871.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108871.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)C2(C(=O)NC(=O)N2)C3=CC=C(C=C3)O CH$IUPAC: InChI=1S/C15H12N2O3/c18-12-8-6-11(7-9-12)15(10-4-2-1-3-5-10)13(19)16-14(20)17-15/h1-9,18H,(H2,16,17,19,20) CH$LINK: CAS 2784-27-2 CH$LINK: INCHIKEY XEEDURHPFVXALT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000250; Organic compounds; Organoheterocyclic compounds; Azolidines; Imidazolidines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108872.txt b/BAFG/MSBNK-BAFG-CSL2311108872.txt index c554420cc08..ed41511464c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108872.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108872.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)C2(C(=O)NC(=O)N2)C3=CC=C(C=C3)O CH$IUPAC: InChI=1S/C15H12N2O3/c18-12-8-6-11(7-9-12)15(10-4-2-1-3-5-10)13(19)16-14(20)17-15/h1-9,18H,(H2,16,17,19,20) CH$LINK: CAS 2784-27-2 CH$LINK: INCHIKEY XEEDURHPFVXALT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000250; Organic compounds; Organoheterocyclic compounds; Azolidines; Imidazolidines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108873.txt b/BAFG/MSBNK-BAFG-CSL2311108873.txt index 323dc92a90f..5f439733785 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108873.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108873.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)C2(C(=O)NC(=O)N2)C3=CC=C(C=C3)O CH$IUPAC: InChI=1S/C15H12N2O3/c18-12-8-6-11(7-9-12)15(10-4-2-1-3-5-10)13(19)16-14(20)17-15/h1-9,18H,(H2,16,17,19,20) CH$LINK: CAS 2784-27-2 CH$LINK: INCHIKEY XEEDURHPFVXALT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000250; Organic compounds; Organoheterocyclic compounds; Azolidines; Imidazolidines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108874.txt b/BAFG/MSBNK-BAFG-CSL2311108874.txt index da13ed0ecef..38eae82aff0 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108874.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108874.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)C2(C(=O)NC(=O)N2)C3=CC=C(C=C3)O CH$IUPAC: InChI=1S/C15H12N2O3/c18-12-8-6-11(7-9-12)15(10-4-2-1-3-5-10)13(19)16-14(20)17-15/h1-9,18H,(H2,16,17,19,20) CH$LINK: CAS 2784-27-2 CH$LINK: INCHIKEY XEEDURHPFVXALT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000250; Organic compounds; Organoheterocyclic compounds; Azolidines; Imidazolidines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108875.txt b/BAFG/MSBNK-BAFG-CSL2311108875.txt index b8220f60feb..0ba9a3cb1b6 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108875.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108875.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)C2(C(=O)NC(=O)N2)C3=CC=C(C=C3)O CH$IUPAC: InChI=1S/C15H12N2O3/c18-12-8-6-11(7-9-12)15(10-4-2-1-3-5-10)13(19)16-14(20)17-15/h1-9,18H,(H2,16,17,19,20) CH$LINK: CAS 2784-27-2 CH$LINK: INCHIKEY XEEDURHPFVXALT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000250; Organic compounds; Organoheterocyclic compounds; Azolidines; Imidazolidines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108876.txt b/BAFG/MSBNK-BAFG-CSL2311108876.txt index 966188d31aa..81fea841242 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108876.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108876.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)C2(C(=O)NC(=O)N2)C3=CC=C(C=C3)O CH$IUPAC: InChI=1S/C15H12N2O3/c18-12-8-6-11(7-9-12)15(10-4-2-1-3-5-10)13(19)16-14(20)17-15/h1-9,18H,(H2,16,17,19,20) CH$LINK: CAS 2784-27-2 CH$LINK: INCHIKEY XEEDURHPFVXALT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000250; Organic compounds; Organoheterocyclic compounds; Azolidines; Imidazolidines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108877.txt b/BAFG/MSBNK-BAFG-CSL2311108877.txt index 52ab239c71e..86c031715d1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108877.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108877.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)C2(C(=O)NC(=O)N2)C3=CC=C(C=C3)O CH$IUPAC: InChI=1S/C15H12N2O3/c18-12-8-6-11(7-9-12)15(10-4-2-1-3-5-10)13(19)16-14(20)17-15/h1-9,18H,(H2,16,17,19,20) CH$LINK: CAS 2784-27-2 CH$LINK: INCHIKEY XEEDURHPFVXALT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000250; Organic compounds; Organoheterocyclic compounds; Azolidines; Imidazolidines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108878.txt b/BAFG/MSBNK-BAFG-CSL2311108878.txt index e4dade8c01c..b614b8fdc5b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108878.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108878.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)C2(C(=O)NC(=O)N2)C3=CC=C(C=C3)O CH$IUPAC: InChI=1S/C15H12N2O3/c18-12-8-6-11(7-9-12)15(10-4-2-1-3-5-10)13(19)16-14(20)17-15/h1-9,18H,(H2,16,17,19,20) CH$LINK: CAS 2784-27-2 CH$LINK: INCHIKEY XEEDURHPFVXALT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000250; Organic compounds; Organoheterocyclic compounds; Azolidines; Imidazolidines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108879.txt b/BAFG/MSBNK-BAFG-CSL2311108879.txt index ec1a6dd2547..cb2b4884f51 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108879.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108879.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)C2(C(=O)NC(=O)N2)C3=CC=C(C=C3)O CH$IUPAC: InChI=1S/C15H12N2O3/c18-12-8-6-11(7-9-12)15(10-4-2-1-3-5-10)13(19)16-14(20)17-15/h1-9,18H,(H2,16,17,19,20) CH$LINK: CAS 2784-27-2 CH$LINK: INCHIKEY XEEDURHPFVXALT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000250; Organic compounds; Organoheterocyclic compounds; Azolidines; Imidazolidines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108880.txt b/BAFG/MSBNK-BAFG-CSL2311108880.txt index b29ba313fd1..1eaac7c2d6b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108880.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108880.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)C2(C(=O)NC(=O)N2)C3=CC=C(C=C3)O CH$IUPAC: InChI=1S/C15H12N2O3/c18-12-8-6-11(7-9-12)15(10-4-2-1-3-5-10)13(19)16-14(20)17-15/h1-9,18H,(H2,16,17,19,20) CH$LINK: CAS 2784-27-2 CH$LINK: INCHIKEY XEEDURHPFVXALT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000250; Organic compounds; Organoheterocyclic compounds; Azolidines; Imidazolidines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108881.txt b/BAFG/MSBNK-BAFG-CSL2311108881.txt index c2579858dae..402ebf767d9 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108881.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108881.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)C2(C(=O)NC(=O)N2)C3=CC=C(C=C3)O CH$IUPAC: InChI=1S/C15H12N2O3/c18-12-8-6-11(7-9-12)15(10-4-2-1-3-5-10)13(19)16-14(20)17-15/h1-9,18H,(H2,16,17,19,20) CH$LINK: CAS 2784-27-2 CH$LINK: INCHIKEY XEEDURHPFVXALT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000250; Organic compounds; Organoheterocyclic compounds; Azolidines; Imidazolidines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108882.txt b/BAFG/MSBNK-BAFG-CSL2311108882.txt index 27437320035..3fba2112c08 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108882.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108882.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)C2(C(=O)NC(=O)N2)C3=CC=C(C=C3)O CH$IUPAC: InChI=1S/C15H12N2O3/c18-12-8-6-11(7-9-12)15(10-4-2-1-3-5-10)13(19)16-14(20)17-15/h1-9,18H,(H2,16,17,19,20) CH$LINK: CAS 2784-27-2 CH$LINK: INCHIKEY XEEDURHPFVXALT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000250; Organic compounds; Organoheterocyclic compounds; Azolidines; Imidazolidines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108883.txt b/BAFG/MSBNK-BAFG-CSL2311108883.txt index 5ae681928b8..3110c548fd5 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108883.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108883.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)C2(C(=O)NC(=O)N2)C3=CC=C(C=C3)O CH$IUPAC: InChI=1S/C15H12N2O3/c18-12-8-6-11(7-9-12)15(10-4-2-1-3-5-10)13(19)16-14(20)17-15/h1-9,18H,(H2,16,17,19,20) CH$LINK: CAS 2784-27-2 CH$LINK: INCHIKEY XEEDURHPFVXALT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000250; Organic compounds; Organoheterocyclic compounds; Azolidines; Imidazolidines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108884.txt b/BAFG/MSBNK-BAFG-CSL2311108884.txt index 188cdb27a9e..fe24cfc7128 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108884.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108884.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)C2(C(=O)NC(=O)N2)C3=CC=C(C=C3)O CH$IUPAC: InChI=1S/C15H12N2O3/c18-12-8-6-11(7-9-12)15(10-4-2-1-3-5-10)13(19)16-14(20)17-15/h1-9,18H,(H2,16,17,19,20) CH$LINK: CAS 2784-27-2 CH$LINK: INCHIKEY XEEDURHPFVXALT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000250; Organic compounds; Organoheterocyclic compounds; Azolidines; Imidazolidines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108885.txt b/BAFG/MSBNK-BAFG-CSL2311108885.txt index 8643f523520..a13fb6cce0f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108885.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108885.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)C2(C(=O)NC(=O)N2)C3=CC=C(C=C3)O CH$IUPAC: InChI=1S/C15H12N2O3/c18-12-8-6-11(7-9-12)15(10-4-2-1-3-5-10)13(19)16-14(20)17-15/h1-9,18H,(H2,16,17,19,20) CH$LINK: CAS 2784-27-2 CH$LINK: INCHIKEY XEEDURHPFVXALT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000250; Organic compounds; Organoheterocyclic compounds; Azolidines; Imidazolidines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108886.txt b/BAFG/MSBNK-BAFG-CSL2311108886.txt index 2dc88429ef2..9eeba0162a4 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108886.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108886.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)C2(C(=O)NC(=O)N2)C3=CC=C(C=C3)O CH$IUPAC: InChI=1S/C15H12N2O3/c18-12-8-6-11(7-9-12)15(10-4-2-1-3-5-10)13(19)16-14(20)17-15/h1-9,18H,(H2,16,17,19,20) CH$LINK: CAS 2784-27-2 CH$LINK: INCHIKEY XEEDURHPFVXALT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000250; Organic compounds; Organoheterocyclic compounds; Azolidines; Imidazolidines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108887.txt b/BAFG/MSBNK-BAFG-CSL2311108887.txt index 2a5677ede5a..b4ecd9d0cf2 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108887.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108887.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)C1=C(NC(=C(C1C2=CC(=CC=C2)[N+](=O)[O-])C(=O)OC)C)C CH$IUPAC: InChI=1S/C18H20N2O6/c1-5-26-18(22)15-11(3)19-10(2)14(17(21)25-4)16(15)12-7-6-8-13(9-12)20(23)24/h6-9,16,19H,5H2,1-4H3 CH$LINK: CAS 39562-70-4 CH$LINK: INCHIKEY PVHUJELLJLJGLN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002224; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Hydropyridines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108888.txt b/BAFG/MSBNK-BAFG-CSL2311108888.txt index 7369f2e2a1d..c0fc75d152b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108888.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108888.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)C1=C(NC(=C(C1C2=CC(=CC=C2)[N+](=O)[O-])C(=O)OC)C)C CH$IUPAC: InChI=1S/C18H20N2O6/c1-5-26-18(22)15-11(3)19-10(2)14(17(21)25-4)16(15)12-7-6-8-13(9-12)20(23)24/h6-9,16,19H,5H2,1-4H3 CH$LINK: CAS 39562-70-4 CH$LINK: INCHIKEY PVHUJELLJLJGLN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002224; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Hydropyridines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108889.txt b/BAFG/MSBNK-BAFG-CSL2311108889.txt index e3c783a7954..a53b8352766 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108889.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108889.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)C1=C(NC(=C(C1C2=CC(=CC=C2)[N+](=O)[O-])C(=O)OC)C)C CH$IUPAC: InChI=1S/C18H20N2O6/c1-5-26-18(22)15-11(3)19-10(2)14(17(21)25-4)16(15)12-7-6-8-13(9-12)20(23)24/h6-9,16,19H,5H2,1-4H3 CH$LINK: CAS 39562-70-4 CH$LINK: INCHIKEY PVHUJELLJLJGLN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002224; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Hydropyridines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108890.txt b/BAFG/MSBNK-BAFG-CSL2311108890.txt index bb6ddcea7aa..1153828989e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108890.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108890.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)C1=C(NC(=C(C1C2=CC(=CC=C2)[N+](=O)[O-])C(=O)OC)C)C CH$IUPAC: InChI=1S/C18H20N2O6/c1-5-26-18(22)15-11(3)19-10(2)14(17(21)25-4)16(15)12-7-6-8-13(9-12)20(23)24/h6-9,16,19H,5H2,1-4H3 CH$LINK: CAS 39562-70-4 CH$LINK: INCHIKEY PVHUJELLJLJGLN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002224; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Hydropyridines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108891.txt b/BAFG/MSBNK-BAFG-CSL2311108891.txt index 6c48fb9ea56..f90a8258376 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108891.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108891.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)C1=C(NC(=C(C1C2=CC(=CC=C2)[N+](=O)[O-])C(=O)OC)C)C CH$IUPAC: InChI=1S/C18H20N2O6/c1-5-26-18(22)15-11(3)19-10(2)14(17(21)25-4)16(15)12-7-6-8-13(9-12)20(23)24/h6-9,16,19H,5H2,1-4H3 CH$LINK: CAS 39562-70-4 CH$LINK: INCHIKEY PVHUJELLJLJGLN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002224; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Hydropyridines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108892.txt b/BAFG/MSBNK-BAFG-CSL2311108892.txt index e8e927572b7..0b5b41be4cb 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108892.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108892.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)C1=C(NC(=C(C1C2=CC(=CC=C2)[N+](=O)[O-])C(=O)OC)C)C CH$IUPAC: InChI=1S/C18H20N2O6/c1-5-26-18(22)15-11(3)19-10(2)14(17(21)25-4)16(15)12-7-6-8-13(9-12)20(23)24/h6-9,16,19H,5H2,1-4H3 CH$LINK: CAS 39562-70-4 CH$LINK: INCHIKEY PVHUJELLJLJGLN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002224; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Hydropyridines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108893.txt b/BAFG/MSBNK-BAFG-CSL2311108893.txt index 8f0443f901a..7c28f3fe78b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108893.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108893.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)C1=C(NC(=C(C1C2=CC(=CC=C2)[N+](=O)[O-])C(=O)OC)C)C CH$IUPAC: InChI=1S/C18H20N2O6/c1-5-26-18(22)15-11(3)19-10(2)14(17(21)25-4)16(15)12-7-6-8-13(9-12)20(23)24/h6-9,16,19H,5H2,1-4H3 CH$LINK: CAS 39562-70-4 CH$LINK: INCHIKEY PVHUJELLJLJGLN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002224; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Hydropyridines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108894.txt b/BAFG/MSBNK-BAFG-CSL2311108894.txt index 9c951d8defe..964c97ac456 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108894.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108894.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)C1=C(NC(=C(C1C2=CC(=CC=C2)[N+](=O)[O-])C(=O)OC)C)C CH$IUPAC: InChI=1S/C18H20N2O6/c1-5-26-18(22)15-11(3)19-10(2)14(17(21)25-4)16(15)12-7-6-8-13(9-12)20(23)24/h6-9,16,19H,5H2,1-4H3 CH$LINK: CAS 39562-70-4 CH$LINK: INCHIKEY PVHUJELLJLJGLN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002224; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Hydropyridines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108895.txt b/BAFG/MSBNK-BAFG-CSL2311108895.txt index 2d636ddbd25..453dae172a7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108895.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108895.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)C1=C(NC(=C(C1C2=CC(=CC=C2)[N+](=O)[O-])C(=O)OC)C)C CH$IUPAC: InChI=1S/C18H20N2O6/c1-5-26-18(22)15-11(3)19-10(2)14(17(21)25-4)16(15)12-7-6-8-13(9-12)20(23)24/h6-9,16,19H,5H2,1-4H3 CH$LINK: CAS 39562-70-4 CH$LINK: INCHIKEY PVHUJELLJLJGLN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002224; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Hydropyridines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108896.txt b/BAFG/MSBNK-BAFG-CSL2311108896.txt index 49b64479c5d..497d7dcfcc7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108896.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108896.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)C1=C(NC(=C(C1C2=CC(=CC=C2)[N+](=O)[O-])C(=O)OC)C)C CH$IUPAC: InChI=1S/C18H20N2O6/c1-5-26-18(22)15-11(3)19-10(2)14(17(21)25-4)16(15)12-7-6-8-13(9-12)20(23)24/h6-9,16,19H,5H2,1-4H3 CH$LINK: CAS 39562-70-4 CH$LINK: INCHIKEY PVHUJELLJLJGLN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002224; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Hydropyridines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108897.txt b/BAFG/MSBNK-BAFG-CSL2311108897.txt index d72b7544563..76f7aae37e7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108897.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108897.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)C1=C(NC(=C(C1C2=CC(=CC=C2)[N+](=O)[O-])C(=O)OC)C)C CH$IUPAC: InChI=1S/C18H20N2O6/c1-5-26-18(22)15-11(3)19-10(2)14(17(21)25-4)16(15)12-7-6-8-13(9-12)20(23)24/h6-9,16,19H,5H2,1-4H3 CH$LINK: CAS 39562-70-4 CH$LINK: INCHIKEY PVHUJELLJLJGLN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002224; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Hydropyridines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108898.txt b/BAFG/MSBNK-BAFG-CSL2311108898.txt index 8f5056b0c59..7c3a20d44ad 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108898.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108898.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)C1=C(NC(=C(C1C2=CC(=CC=C2)[N+](=O)[O-])C(=O)OC)C)C CH$IUPAC: InChI=1S/C18H20N2O6/c1-5-26-18(22)15-11(3)19-10(2)14(17(21)25-4)16(15)12-7-6-8-13(9-12)20(23)24/h6-9,16,19H,5H2,1-4H3 CH$LINK: CAS 39562-70-4 CH$LINK: INCHIKEY PVHUJELLJLJGLN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002224; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Hydropyridines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108899.txt b/BAFG/MSBNK-BAFG-CSL2311108899.txt index b1f26d9cc64..9319e3edbd1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108899.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108899.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)C1=C(NC(=C(C1C2=CC(=CC=C2)[N+](=O)[O-])C(=O)OC)C)C CH$IUPAC: InChI=1S/C18H20N2O6/c1-5-26-18(22)15-11(3)19-10(2)14(17(21)25-4)16(15)12-7-6-8-13(9-12)20(23)24/h6-9,16,19H,5H2,1-4H3 CH$LINK: CAS 39562-70-4 CH$LINK: INCHIKEY PVHUJELLJLJGLN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002224; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Hydropyridines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108900.txt b/BAFG/MSBNK-BAFG-CSL2311108900.txt index ee13cd5983c..4a8f8918a5f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108900.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108900.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)C1=C(NC(=C(C1C2=CC(=CC=C2)[N+](=O)[O-])C(=O)OC)C)C CH$IUPAC: InChI=1S/C18H20N2O6/c1-5-26-18(22)15-11(3)19-10(2)14(17(21)25-4)16(15)12-7-6-8-13(9-12)20(23)24/h6-9,16,19H,5H2,1-4H3 CH$LINK: CAS 39562-70-4 CH$LINK: INCHIKEY PVHUJELLJLJGLN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002224; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Hydropyridines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108901.txt b/BAFG/MSBNK-BAFG-CSL2311108901.txt index 0e8d21c85cf..1c6943540dc 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108901.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108901.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)C1=C(NC(=C(C1C2=CC(=CC=C2)[N+](=O)[O-])C(=O)OC)C)C CH$IUPAC: InChI=1S/C18H20N2O6/c1-5-26-18(22)15-11(3)19-10(2)14(17(21)25-4)16(15)12-7-6-8-13(9-12)20(23)24/h6-9,16,19H,5H2,1-4H3 CH$LINK: CAS 39562-70-4 CH$LINK: INCHIKEY PVHUJELLJLJGLN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002224; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Hydropyridines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108902.txt b/BAFG/MSBNK-BAFG-CSL2311108902.txt index 95d1384bfbd..7ff9c49303b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108902.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108902.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)C1=C(NC(=C(C1C2=CC(=CC=C2)[N+](=O)[O-])C(=O)OC)C)C CH$IUPAC: InChI=1S/C18H20N2O6/c1-5-26-18(22)15-11(3)19-10(2)14(17(21)25-4)16(15)12-7-6-8-13(9-12)20(23)24/h6-9,16,19H,5H2,1-4H3 CH$LINK: CAS 39562-70-4 CH$LINK: INCHIKEY PVHUJELLJLJGLN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002224; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Hydropyridines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108903.txt b/BAFG/MSBNK-BAFG-CSL2311108903.txt index 0d3dcbd292d..c6125704d31 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108903.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108903.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1CCN2C(C1)C3=CC=CC=C3CC4=C2N=CC=C4 CH$IUPAC: InChI=1S/C17H19N3/c1-19-9-10-20-16(12-19)15-7-3-2-5-13(15)11-14-6-4-8-18-17(14)20/h2-8,16H,9-12H2,1H3 CH$LINK: CAS 61337-67-5 CH$LINK: INCHIKEY RONZAEMNMFQXRA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002000; Organic compounds; Organoheterocyclic compounds; Piperazinoazepines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108904.txt b/BAFG/MSBNK-BAFG-CSL2311108904.txt index 799235dd2f8..8439a8c8f29 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108904.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108904.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1CCN2C(C1)C3=CC=CC=C3CC4=C2N=CC=C4 CH$IUPAC: InChI=1S/C17H19N3/c1-19-9-10-20-16(12-19)15-7-3-2-5-13(15)11-14-6-4-8-18-17(14)20/h2-8,16H,9-12H2,1H3 CH$LINK: CAS 61337-67-5 CH$LINK: INCHIKEY RONZAEMNMFQXRA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002000; Organic compounds; Organoheterocyclic compounds; Piperazinoazepines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108905.txt b/BAFG/MSBNK-BAFG-CSL2311108905.txt index 1f242000951..38da87d33b3 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108905.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108905.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1CCN2C(C1)C3=CC=CC=C3CC4=C2N=CC=C4 CH$IUPAC: InChI=1S/C17H19N3/c1-19-9-10-20-16(12-19)15-7-3-2-5-13(15)11-14-6-4-8-18-17(14)20/h2-8,16H,9-12H2,1H3 CH$LINK: CAS 61337-67-5 CH$LINK: INCHIKEY RONZAEMNMFQXRA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002000; Organic compounds; Organoheterocyclic compounds; Piperazinoazepines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108906.txt b/BAFG/MSBNK-BAFG-CSL2311108906.txt index 2b20e3ea8fa..a0adce1ca79 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108906.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108906.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1CCN2C(C1)C3=CC=CC=C3CC4=C2N=CC=C4 CH$IUPAC: InChI=1S/C17H19N3/c1-19-9-10-20-16(12-19)15-7-3-2-5-13(15)11-14-6-4-8-18-17(14)20/h2-8,16H,9-12H2,1H3 CH$LINK: CAS 61337-67-5 CH$LINK: INCHIKEY RONZAEMNMFQXRA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002000; Organic compounds; Organoheterocyclic compounds; Piperazinoazepines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108907.txt b/BAFG/MSBNK-BAFG-CSL2311108907.txt index ef0831e24af..e2063a1b332 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108907.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108907.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1CCN2C(C1)C3=CC=CC=C3CC4=C2N=CC=C4 CH$IUPAC: InChI=1S/C17H19N3/c1-19-9-10-20-16(12-19)15-7-3-2-5-13(15)11-14-6-4-8-18-17(14)20/h2-8,16H,9-12H2,1H3 CH$LINK: CAS 61337-67-5 CH$LINK: INCHIKEY RONZAEMNMFQXRA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002000; Organic compounds; Organoheterocyclic compounds; Piperazinoazepines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108908.txt b/BAFG/MSBNK-BAFG-CSL2311108908.txt index 677f79841be..135789f94a6 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108908.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108908.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1CCN2C(C1)C3=CC=CC=C3CC4=C2N=CC=C4 CH$IUPAC: InChI=1S/C17H19N3/c1-19-9-10-20-16(12-19)15-7-3-2-5-13(15)11-14-6-4-8-18-17(14)20/h2-8,16H,9-12H2,1H3 CH$LINK: CAS 61337-67-5 CH$LINK: INCHIKEY RONZAEMNMFQXRA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002000; Organic compounds; Organoheterocyclic compounds; Piperazinoazepines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108909.txt b/BAFG/MSBNK-BAFG-CSL2311108909.txt index eb1237350a7..90f1da788dd 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108909.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108909.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1CCN2C(C1)C3=CC=CC=C3CC4=C2N=CC=C4 CH$IUPAC: InChI=1S/C17H19N3/c1-19-9-10-20-16(12-19)15-7-3-2-5-13(15)11-14-6-4-8-18-17(14)20/h2-8,16H,9-12H2,1H3 CH$LINK: CAS 61337-67-5 CH$LINK: INCHIKEY RONZAEMNMFQXRA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002000; Organic compounds; Organoheterocyclic compounds; Piperazinoazepines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108910.txt b/BAFG/MSBNK-BAFG-CSL2311108910.txt index 5447b75b541..81d008f8690 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108910.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108910.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1CCN2C(C1)C3=CC=CC=C3CC4=C2N=CC=C4 CH$IUPAC: InChI=1S/C17H19N3/c1-19-9-10-20-16(12-19)15-7-3-2-5-13(15)11-14-6-4-8-18-17(14)20/h2-8,16H,9-12H2,1H3 CH$LINK: CAS 61337-67-5 CH$LINK: INCHIKEY RONZAEMNMFQXRA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002000; Organic compounds; Organoheterocyclic compounds; Piperazinoazepines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108911.txt b/BAFG/MSBNK-BAFG-CSL2311108911.txt index 289b7843f84..59a5219e036 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108911.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108911.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1CCN2C(C1)C3=CC=CC=C3CC4=C2N=CC=C4 CH$IUPAC: InChI=1S/C17H19N3/c1-19-9-10-20-16(12-19)15-7-3-2-5-13(15)11-14-6-4-8-18-17(14)20/h2-8,16H,9-12H2,1H3 CH$LINK: CAS 61337-67-5 CH$LINK: INCHIKEY RONZAEMNMFQXRA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002000; Organic compounds; Organoheterocyclic compounds; Piperazinoazepines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108912.txt b/BAFG/MSBNK-BAFG-CSL2311108912.txt index 38089d1e11a..c79ce4891bf 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108912.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108912.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1CCN2C(C1)C3=CC=CC=C3CC4=C2N=CC=C4 CH$IUPAC: InChI=1S/C17H19N3/c1-19-9-10-20-16(12-19)15-7-3-2-5-13(15)11-14-6-4-8-18-17(14)20/h2-8,16H,9-12H2,1H3 CH$LINK: CAS 61337-67-5 CH$LINK: INCHIKEY RONZAEMNMFQXRA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002000; Organic compounds; Organoheterocyclic compounds; Piperazinoazepines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108913.txt b/BAFG/MSBNK-BAFG-CSL2311108913.txt index ee5bd63eb17..eed5bf37100 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108913.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108913.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1CCN2C(C1)C3=CC=CC=C3CC4=C2N=CC=C4 CH$IUPAC: InChI=1S/C17H19N3/c1-19-9-10-20-16(12-19)15-7-3-2-5-13(15)11-14-6-4-8-18-17(14)20/h2-8,16H,9-12H2,1H3 CH$LINK: CAS 61337-67-5 CH$LINK: INCHIKEY RONZAEMNMFQXRA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002000; Organic compounds; Organoheterocyclic compounds; Piperazinoazepines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108914.txt b/BAFG/MSBNK-BAFG-CSL2311108914.txt index 5b4e1722dfa..6dbd4ee9916 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108914.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108914.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1CCN2C(C1)C3=CC=CC=C3CC4=C2N=CC=C4 CH$IUPAC: InChI=1S/C17H19N3/c1-19-9-10-20-16(12-19)15-7-3-2-5-13(15)11-14-6-4-8-18-17(14)20/h2-8,16H,9-12H2,1H3 CH$LINK: CAS 61337-67-5 CH$LINK: INCHIKEY RONZAEMNMFQXRA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002000; Organic compounds; Organoheterocyclic compounds; Piperazinoazepines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108915.txt b/BAFG/MSBNK-BAFG-CSL2311108915.txt index a858abbddd3..392ea7251c4 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108915.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108915.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1CCN2C(C1)C3=CC=CC=C3CC4=C2N=CC=C4 CH$IUPAC: InChI=1S/C17H19N3/c1-19-9-10-20-16(12-19)15-7-3-2-5-13(15)11-14-6-4-8-18-17(14)20/h2-8,16H,9-12H2,1H3 CH$LINK: CAS 61337-67-5 CH$LINK: INCHIKEY RONZAEMNMFQXRA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002000; Organic compounds; Organoheterocyclic compounds; Piperazinoazepines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108916.txt b/BAFG/MSBNK-BAFG-CSL2311108916.txt index 6f7c4cd0313..33ae07ea4d6 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108916.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108916.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1CCN2C(C1)C3=CC=CC=C3CC4=C2N=CC=C4 CH$IUPAC: InChI=1S/C17H19N3/c1-19-9-10-20-16(12-19)15-7-3-2-5-13(15)11-14-6-4-8-18-17(14)20/h2-8,16H,9-12H2,1H3 CH$LINK: CAS 61337-67-5 CH$LINK: INCHIKEY RONZAEMNMFQXRA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002000; Organic compounds; Organoheterocyclic compounds; Piperazinoazepines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108917.txt b/BAFG/MSBNK-BAFG-CSL2311108917.txt index f794b1dc4e2..66303d836a0 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108917.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108917.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1CCN2C(C1)C3=CC=CC=C3CC4=C2N=CC=C4 CH$IUPAC: InChI=1S/C17H19N3/c1-19-9-10-20-16(12-19)15-7-3-2-5-13(15)11-14-6-4-8-18-17(14)20/h2-8,16H,9-12H2,1H3 CH$LINK: CAS 61337-67-5 CH$LINK: INCHIKEY RONZAEMNMFQXRA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002000; Organic compounds; Organoheterocyclic compounds; Piperazinoazepines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108918.txt b/BAFG/MSBNK-BAFG-CSL2311108918.txt index 4518e930e53..a824b6f564e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108918.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108918.txt @@ -15,6 +15,7 @@ CH$SMILES: CN1CCN2C(C1)C3=CC=CC=C3CC4=C2N=CC=C4 CH$IUPAC: InChI=1S/C17H19N3/c1-19-9-10-20-16(12-19)15-7-3-2-5-13(15)11-14-6-4-8-18-17(14)20/h2-8,16H,9-12H2,1H3 CH$LINK: CAS 61337-67-5 CH$LINK: INCHIKEY RONZAEMNMFQXRA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002000; Organic compounds; Organoheterocyclic compounds; Piperazinoazepines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108919.txt b/BAFG/MSBNK-BAFG-CSL2311108919.txt index bb5fe4eccbb..3a03dc75416 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108919.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108919.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C(=C1)C(=O)C2=C(C=CC(=C2)Cl)O)Br CH$IUPAC: InChI=1S/C13H8BrClO2/c14-11-4-2-1-3-9(11)13(17)10-7-8(15)5-6-12(10)16/h1-7,16H CH$LINK: CAS 92739-90-7 CH$LINK: INCHIKEY GBQHJGZKBNIMOF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108920.txt b/BAFG/MSBNK-BAFG-CSL2311108920.txt index 7e0e4b597a7..61b99b2c6c5 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108920.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108920.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(=O)N(C(=C1)C2CCCCC2)O CH$IUPAC: InChI=1S/C12H17NO2/c1-9-7-11(13(15)12(14)8-9)10-5-3-2-4-6-10/h7-8,10,15H,2-6H2,1H3 CH$LINK: CAS 29342-05-0 CH$LINK: INCHIKEY SCKYRAXSEDYPSA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002224; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Hydropyridines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108921.txt b/BAFG/MSBNK-BAFG-CSL2311108921.txt index da96fe4d8a8..8c742b6bca5 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108921.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108921.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=NC2=C(C(=N1)N)N=CN2CCOCP(=O)(O)O CH$IUPAC: InChI=1S/C8H12N5O4P/c9-7-6-8(11-3-10-7)13(4-12-6)1-2-17-5-18(14,15)16/h3-4H,1-2,5H2,(H2,9,10,11)(H2,14,15,16) CH$LINK: CAS 106941-25-7 CH$LINK: INCHIKEY SUPKOOSCJHTBAH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108922.txt b/BAFG/MSBNK-BAFG-CSL2311108922.txt index a795741a943..9171bdee20d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108922.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108922.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)N=C(S2)F CH$IUPAC: InChI=1S/C7H4FNS/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H CH$LINK: CAS 1123-98-4 CH$LINK: INCHIKEY QVWCHVAUHZEAAT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108923.txt b/BAFG/MSBNK-BAFG-CSL2311108923.txt index 435b38a2d41..058f3294d40 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108923.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108923.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=NC2=C(N1)C(=O)NC(=O)N2 CH$IUPAC: InChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11) CH$LINK: CAS 69-89-6 CH$LINK: INCHIKEY LRFVTYWOQMYALW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108924.txt b/BAFG/MSBNK-BAFG-CSL2311108924.txt index aebe455ec24..4ce7407f535 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108924.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108924.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=NC2=C(N1COCC(=O)O)N=C(NC2=O)N CH$IUPAC: InChI=1S/C8H9N5O4/c9-8-11-6-5(7(16)12-8)10-2-13(6)3-17-1-4(14)15/h2H,1,3H2,(H,14,15)(H3,9,11,12,16) CH$LINK: CAS 80685-22-9 CH$LINK: INCHIKEY MICNQLKUSOVNNG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108925.txt b/BAFG/MSBNK-BAFG-CSL2311108925.txt index b5c4ebb5a6f..70ee0a299d0 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108925.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108925.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC1=NN(C2=C1NC(=NC2=O)C3=C(C=CC(=C3)S(=O)(=O)N4CCN(CC4)C)OCC)C CH$IUPAC: InChI=1S/C22H30N6O4S/c1-5-7-17-19-20(27(4)25-17)22(29)24-21(23-19)16-14-15(8-9-18(16)32-6-2)33(30,31)28-12-10-26(3)11-13-28/h8-9,14H,5-7,10-13H2,1-4H3,(H,23,24,29) CH$LINK: CAS 139755-83-2 CH$LINK: INCHIKEY BNRNXUUZRGQAQC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108926.txt b/BAFG/MSBNK-BAFG-CSL2311108926.txt index 601296f6c57..1a329b811eb 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108926.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108926.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC1=NN(C2=C1NC(=NC2=O)C3=C(C=CC(=C3)S(=O)(=O)N4CCN(CC4)C)OCC)C CH$IUPAC: InChI=1S/C22H30N6O4S/c1-5-7-17-19-20(27(4)25-17)22(29)24-21(23-19)16-14-15(8-9-18(16)32-6-2)33(30,31)28-12-10-26(3)11-13-28/h8-9,14H,5-7,10-13H2,1-4H3,(H,23,24,29) CH$LINK: CAS 139755-83-2 CH$LINK: INCHIKEY BNRNXUUZRGQAQC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108927.txt b/BAFG/MSBNK-BAFG-CSL2311108927.txt index 822cffa82ed..471a9b5f1a8 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108927.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108927.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC1=NN(C2=C1NC(=NC2=O)C3=C(C=CC(=C3)S(=O)(=O)N4CCN(CC4)C)OCC)C CH$IUPAC: InChI=1S/C22H30N6O4S/c1-5-7-17-19-20(27(4)25-17)22(29)24-21(23-19)16-14-15(8-9-18(16)32-6-2)33(30,31)28-12-10-26(3)11-13-28/h8-9,14H,5-7,10-13H2,1-4H3,(H,23,24,29) CH$LINK: CAS 139755-83-2 CH$LINK: INCHIKEY BNRNXUUZRGQAQC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108928.txt b/BAFG/MSBNK-BAFG-CSL2311108928.txt index 801d8a0975b..77d0d5a5ee5 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108928.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108928.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC1=NN(C2=C1NC(=NC2=O)C3=C(C=CC(=C3)S(=O)(=O)N4CCN(CC4)C)OCC)C CH$IUPAC: InChI=1S/C22H30N6O4S/c1-5-7-17-19-20(27(4)25-17)22(29)24-21(23-19)16-14-15(8-9-18(16)32-6-2)33(30,31)28-12-10-26(3)11-13-28/h8-9,14H,5-7,10-13H2,1-4H3,(H,23,24,29) CH$LINK: CAS 139755-83-2 CH$LINK: INCHIKEY BNRNXUUZRGQAQC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108929.txt b/BAFG/MSBNK-BAFG-CSL2311108929.txt index 6191ad2e81f..c6a48773ce9 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108929.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108929.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC1=NN(C2=C1NC(=NC2=O)C3=C(C=CC(=C3)S(=O)(=O)N4CCN(CC4)C)OCC)C CH$IUPAC: InChI=1S/C22H30N6O4S/c1-5-7-17-19-20(27(4)25-17)22(29)24-21(23-19)16-14-15(8-9-18(16)32-6-2)33(30,31)28-12-10-26(3)11-13-28/h8-9,14H,5-7,10-13H2,1-4H3,(H,23,24,29) CH$LINK: CAS 139755-83-2 CH$LINK: INCHIKEY BNRNXUUZRGQAQC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108930.txt b/BAFG/MSBNK-BAFG-CSL2311108930.txt index cd52f99811f..0c83ec16685 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108930.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108930.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC1=NN(C2=C1NC(=NC2=O)C3=C(C=CC(=C3)S(=O)(=O)N4CCN(CC4)C)OCC)C CH$IUPAC: InChI=1S/C22H30N6O4S/c1-5-7-17-19-20(27(4)25-17)22(29)24-21(23-19)16-14-15(8-9-18(16)32-6-2)33(30,31)28-12-10-26(3)11-13-28/h8-9,14H,5-7,10-13H2,1-4H3,(H,23,24,29) CH$LINK: CAS 139755-83-2 CH$LINK: INCHIKEY BNRNXUUZRGQAQC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108931.txt b/BAFG/MSBNK-BAFG-CSL2311108931.txt index fc4927e630c..14688d0d858 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108931.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108931.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC1=NN(C2=C1NC(=NC2=O)C3=C(C=CC(=C3)S(=O)(=O)N4CCN(CC4)C)OCC)C CH$IUPAC: InChI=1S/C22H30N6O4S/c1-5-7-17-19-20(27(4)25-17)22(29)24-21(23-19)16-14-15(8-9-18(16)32-6-2)33(30,31)28-12-10-26(3)11-13-28/h8-9,14H,5-7,10-13H2,1-4H3,(H,23,24,29) CH$LINK: CAS 139755-83-2 CH$LINK: INCHIKEY BNRNXUUZRGQAQC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108932.txt b/BAFG/MSBNK-BAFG-CSL2311108932.txt index da201b0606a..800a48ef6c5 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108932.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108932.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC1=NN(C2=C1NC(=NC2=O)C3=C(C=CC(=C3)S(=O)(=O)N4CCN(CC4)C)OCC)C CH$IUPAC: InChI=1S/C22H30N6O4S/c1-5-7-17-19-20(27(4)25-17)22(29)24-21(23-19)16-14-15(8-9-18(16)32-6-2)33(30,31)28-12-10-26(3)11-13-28/h8-9,14H,5-7,10-13H2,1-4H3,(H,23,24,29) CH$LINK: CAS 139755-83-2 CH$LINK: INCHIKEY BNRNXUUZRGQAQC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108933.txt b/BAFG/MSBNK-BAFG-CSL2311108933.txt index ceb2e872356..9d62967a8ad 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108933.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108933.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC1=NN(C2=C1NC(=NC2=O)C3=C(C=CC(=C3)S(=O)(=O)N4CCN(CC4)C)OCC)C CH$IUPAC: InChI=1S/C22H30N6O4S/c1-5-7-17-19-20(27(4)25-17)22(29)24-21(23-19)16-14-15(8-9-18(16)32-6-2)33(30,31)28-12-10-26(3)11-13-28/h8-9,14H,5-7,10-13H2,1-4H3,(H,23,24,29) CH$LINK: CAS 139755-83-2 CH$LINK: INCHIKEY BNRNXUUZRGQAQC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108934.txt b/BAFG/MSBNK-BAFG-CSL2311108934.txt index 46bafe74ae7..311c83b0059 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108934.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108934.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC1=NN(C2=C1NC(=NC2=O)C3=C(C=CC(=C3)S(=O)(=O)N4CCN(CC4)C)OCC)C CH$IUPAC: InChI=1S/C22H30N6O4S/c1-5-7-17-19-20(27(4)25-17)22(29)24-21(23-19)16-14-15(8-9-18(16)32-6-2)33(30,31)28-12-10-26(3)11-13-28/h8-9,14H,5-7,10-13H2,1-4H3,(H,23,24,29) CH$LINK: CAS 139755-83-2 CH$LINK: INCHIKEY BNRNXUUZRGQAQC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108935.txt b/BAFG/MSBNK-BAFG-CSL2311108935.txt index 68e68590465..29512b509d2 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108935.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108935.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC1=NN(C2=C1NC(=NC2=O)C3=C(C=CC(=C3)S(=O)(=O)N4CCN(CC4)C)OCC)C CH$IUPAC: InChI=1S/C22H30N6O4S/c1-5-7-17-19-20(27(4)25-17)22(29)24-21(23-19)16-14-15(8-9-18(16)32-6-2)33(30,31)28-12-10-26(3)11-13-28/h8-9,14H,5-7,10-13H2,1-4H3,(H,23,24,29) CH$LINK: CAS 139755-83-2 CH$LINK: INCHIKEY BNRNXUUZRGQAQC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108936.txt b/BAFG/MSBNK-BAFG-CSL2311108936.txt index 877b693ab84..d6899ce250c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108936.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108936.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC1=NN(C2=C1NC(=NC2=O)C3=C(C=CC(=C3)S(=O)(=O)N4CCN(CC4)C)OCC)C CH$IUPAC: InChI=1S/C22H30N6O4S/c1-5-7-17-19-20(27(4)25-17)22(29)24-21(23-19)16-14-15(8-9-18(16)32-6-2)33(30,31)28-12-10-26(3)11-13-28/h8-9,14H,5-7,10-13H2,1-4H3,(H,23,24,29) CH$LINK: CAS 139755-83-2 CH$LINK: INCHIKEY BNRNXUUZRGQAQC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108937.txt b/BAFG/MSBNK-BAFG-CSL2311108937.txt index 220d0ec970a..50dd4d745b7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108937.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108937.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC1=NN(C2=C1NC(=NC2=O)C3=C(C=CC(=C3)S(=O)(=O)N4CCN(CC4)C)OCC)C CH$IUPAC: InChI=1S/C22H30N6O4S/c1-5-7-17-19-20(27(4)25-17)22(29)24-21(23-19)16-14-15(8-9-18(16)32-6-2)33(30,31)28-12-10-26(3)11-13-28/h8-9,14H,5-7,10-13H2,1-4H3,(H,23,24,29) CH$LINK: CAS 139755-83-2 CH$LINK: INCHIKEY BNRNXUUZRGQAQC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108938.txt b/BAFG/MSBNK-BAFG-CSL2311108938.txt index f4ce6275066..b32f3ec1267 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108938.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108938.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC1=NN(C2=C1NC(=NC2=O)C3=C(C=CC(=C3)S(=O)(=O)N4CCN(CC4)C)OCC)C CH$IUPAC: InChI=1S/C22H30N6O4S/c1-5-7-17-19-20(27(4)25-17)22(29)24-21(23-19)16-14-15(8-9-18(16)32-6-2)33(30,31)28-12-10-26(3)11-13-28/h8-9,14H,5-7,10-13H2,1-4H3,(H,23,24,29) CH$LINK: CAS 139755-83-2 CH$LINK: INCHIKEY BNRNXUUZRGQAQC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108939.txt b/BAFG/MSBNK-BAFG-CSL2311108939.txt index 050edddd751..1ede14986dc 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108939.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108939.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC1=NN(C2=C1NC(=NC2=O)C3=C(C=CC(=C3)S(=O)(=O)N4CCN(CC4)C)OCC)C CH$IUPAC: InChI=1S/C22H30N6O4S/c1-5-7-17-19-20(27(4)25-17)22(29)24-21(23-19)16-14-15(8-9-18(16)32-6-2)33(30,31)28-12-10-26(3)11-13-28/h8-9,14H,5-7,10-13H2,1-4H3,(H,23,24,29) CH$LINK: CAS 139755-83-2 CH$LINK: INCHIKEY BNRNXUUZRGQAQC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108940.txt b/BAFG/MSBNK-BAFG-CSL2311108940.txt index 2c11a62da42..42200e442e1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108940.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108940.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCC1=NN(C2=C1NC(=NC2=O)C3=C(C=CC(=C3)S(=O)(=O)N4CCN(CC4)C)OCC)C CH$IUPAC: InChI=1S/C22H30N6O4S/c1-5-7-17-19-20(27(4)25-17)22(29)24-21(23-19)16-14-15(8-9-18(16)32-6-2)33(30,31)28-12-10-26(3)11-13-28/h8-9,14H,5-7,10-13H2,1-4H3,(H,23,24,29) CH$LINK: CAS 139755-83-2 CH$LINK: INCHIKEY BNRNXUUZRGQAQC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108941.txt b/BAFG/MSBNK-BAFG-CSL2311108941.txt index 16e29ed639a..fc00939f13f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108941.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108941.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(=NO1)NS(=O)(=O)C2=CC=C(C=C2)NC(=O)C CH$IUPAC: InChI=1S/C12H13N3O4S/c1-8-7-12(14-19-8)15-20(17,18)11-5-3-10(4-6-11)13-9(2)16/h3-7H,1-2H3,(H,13,16)(H,14,15) CH$LINK: CAS 21312-10-7 CH$LINK: INCHIKEY GXPIUNZCALHVBA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108942.txt b/BAFG/MSBNK-BAFG-CSL2311108942.txt index 87dd387d47c..7911d45488d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108942.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108942.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(=NO1)NS(=O)(=O)C2=CC=C(C=C2)NC(=O)C CH$IUPAC: InChI=1S/C12H13N3O4S/c1-8-7-12(14-19-8)15-20(17,18)11-5-3-10(4-6-11)13-9(2)16/h3-7H,1-2H3,(H,13,16)(H,14,15) CH$LINK: CAS 21312-10-7 CH$LINK: INCHIKEY GXPIUNZCALHVBA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108943.txt b/BAFG/MSBNK-BAFG-CSL2311108943.txt index 47a620ee6d2..f4cf6fcc9d2 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108943.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108943.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(=NO1)NS(=O)(=O)C2=CC=C(C=C2)NC(=O)C CH$IUPAC: InChI=1S/C12H13N3O4S/c1-8-7-12(14-19-8)15-20(17,18)11-5-3-10(4-6-11)13-9(2)16/h3-7H,1-2H3,(H,13,16)(H,14,15) CH$LINK: CAS 21312-10-7 CH$LINK: INCHIKEY GXPIUNZCALHVBA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108944.txt b/BAFG/MSBNK-BAFG-CSL2311108944.txt index 58a6cf9dbd1..2a6f4290a35 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108944.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108944.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(=NO1)NS(=O)(=O)C2=CC=C(C=C2)NC(=O)C CH$IUPAC: InChI=1S/C12H13N3O4S/c1-8-7-12(14-19-8)15-20(17,18)11-5-3-10(4-6-11)13-9(2)16/h3-7H,1-2H3,(H,13,16)(H,14,15) CH$LINK: CAS 21312-10-7 CH$LINK: INCHIKEY GXPIUNZCALHVBA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108945.txt b/BAFG/MSBNK-BAFG-CSL2311108945.txt index 87991e7f8b9..741fbee770d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108945.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108945.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(=NO1)NS(=O)(=O)C2=CC=C(C=C2)NC(=O)C CH$IUPAC: InChI=1S/C12H13N3O4S/c1-8-7-12(14-19-8)15-20(17,18)11-5-3-10(4-6-11)13-9(2)16/h3-7H,1-2H3,(H,13,16)(H,14,15) CH$LINK: CAS 21312-10-7 CH$LINK: INCHIKEY GXPIUNZCALHVBA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108946.txt b/BAFG/MSBNK-BAFG-CSL2311108946.txt index e707776ca88..947236d3b50 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108946.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108946.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(=NO1)NS(=O)(=O)C2=CC=C(C=C2)NC(=O)C CH$IUPAC: InChI=1S/C12H13N3O4S/c1-8-7-12(14-19-8)15-20(17,18)11-5-3-10(4-6-11)13-9(2)16/h3-7H,1-2H3,(H,13,16)(H,14,15) CH$LINK: CAS 21312-10-7 CH$LINK: INCHIKEY GXPIUNZCALHVBA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108947.txt b/BAFG/MSBNK-BAFG-CSL2311108947.txt index 003d6e814fa..4f5322f2ba3 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108947.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108947.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(=NO1)NS(=O)(=O)C2=CC=C(C=C2)NC(=O)C CH$IUPAC: InChI=1S/C12H13N3O4S/c1-8-7-12(14-19-8)15-20(17,18)11-5-3-10(4-6-11)13-9(2)16/h3-7H,1-2H3,(H,13,16)(H,14,15) CH$LINK: CAS 21312-10-7 CH$LINK: INCHIKEY GXPIUNZCALHVBA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108948.txt b/BAFG/MSBNK-BAFG-CSL2311108948.txt index 44bd92326b1..9e6522e1675 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108948.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108948.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(=NO1)NS(=O)(=O)C2=CC=C(C=C2)NC(=O)C CH$IUPAC: InChI=1S/C12H13N3O4S/c1-8-7-12(14-19-8)15-20(17,18)11-5-3-10(4-6-11)13-9(2)16/h3-7H,1-2H3,(H,13,16)(H,14,15) CH$LINK: CAS 21312-10-7 CH$LINK: INCHIKEY GXPIUNZCALHVBA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108949.txt b/BAFG/MSBNK-BAFG-CSL2311108949.txt index feb1b93c44d..dba416470a1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108949.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108949.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(=NO1)NS(=O)(=O)C2=CC=C(C=C2)NC(=O)C CH$IUPAC: InChI=1S/C12H13N3O4S/c1-8-7-12(14-19-8)15-20(17,18)11-5-3-10(4-6-11)13-9(2)16/h3-7H,1-2H3,(H,13,16)(H,14,15) CH$LINK: CAS 21312-10-7 CH$LINK: INCHIKEY GXPIUNZCALHVBA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108950.txt b/BAFG/MSBNK-BAFG-CSL2311108950.txt index 481b59bf2ed..157a43e19af 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108950.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108950.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(=NO1)NS(=O)(=O)C2=CC=C(C=C2)NC(=O)C CH$IUPAC: InChI=1S/C12H13N3O4S/c1-8-7-12(14-19-8)15-20(17,18)11-5-3-10(4-6-11)13-9(2)16/h3-7H,1-2H3,(H,13,16)(H,14,15) CH$LINK: CAS 21312-10-7 CH$LINK: INCHIKEY GXPIUNZCALHVBA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108951.txt b/BAFG/MSBNK-BAFG-CSL2311108951.txt index eb662b2ac52..9008990decd 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108951.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108951.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(=NO1)NS(=O)(=O)C2=CC=C(C=C2)NC(=O)C CH$IUPAC: InChI=1S/C12H13N3O4S/c1-8-7-12(14-19-8)15-20(17,18)11-5-3-10(4-6-11)13-9(2)16/h3-7H,1-2H3,(H,13,16)(H,14,15) CH$LINK: CAS 21312-10-7 CH$LINK: INCHIKEY GXPIUNZCALHVBA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108952.txt b/BAFG/MSBNK-BAFG-CSL2311108952.txt index 9631bd206da..09ffce7c961 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108952.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108952.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(=NO1)NS(=O)(=O)C2=CC=C(C=C2)NC(=O)C CH$IUPAC: InChI=1S/C12H13N3O4S/c1-8-7-12(14-19-8)15-20(17,18)11-5-3-10(4-6-11)13-9(2)16/h3-7H,1-2H3,(H,13,16)(H,14,15) CH$LINK: CAS 21312-10-7 CH$LINK: INCHIKEY GXPIUNZCALHVBA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108953.txt b/BAFG/MSBNK-BAFG-CSL2311108953.txt index fd6d2186413..e264d39966a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108953.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108953.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(=NO1)NS(=O)(=O)C2=CC=C(C=C2)NC(=O)C CH$IUPAC: InChI=1S/C12H13N3O4S/c1-8-7-12(14-19-8)15-20(17,18)11-5-3-10(4-6-11)13-9(2)16/h3-7H,1-2H3,(H,13,16)(H,14,15) CH$LINK: CAS 21312-10-7 CH$LINK: INCHIKEY GXPIUNZCALHVBA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108954.txt b/BAFG/MSBNK-BAFG-CSL2311108954.txt index a5d6eaadb0d..209ddc3dab4 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108954.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108954.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(=NO1)NS(=O)(=O)C2=CC=C(C=C2)NC(=O)C CH$IUPAC: InChI=1S/C12H13N3O4S/c1-8-7-12(14-19-8)15-20(17,18)11-5-3-10(4-6-11)13-9(2)16/h3-7H,1-2H3,(H,13,16)(H,14,15) CH$LINK: CAS 21312-10-7 CH$LINK: INCHIKEY GXPIUNZCALHVBA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108955.txt b/BAFG/MSBNK-BAFG-CSL2311108955.txt index 0d457ceb82b..d6c1e67c18a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108955.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108955.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(=NO1)NS(=O)(=O)C2=CC=C(C=C2)NC(=O)C CH$IUPAC: InChI=1S/C12H13N3O4S/c1-8-7-12(14-19-8)15-20(17,18)11-5-3-10(4-6-11)13-9(2)16/h3-7H,1-2H3,(H,13,16)(H,14,15) CH$LINK: CAS 21312-10-7 CH$LINK: INCHIKEY GXPIUNZCALHVBA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108956.txt b/BAFG/MSBNK-BAFG-CSL2311108956.txt index e913738cb93..dbba3e35874 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108956.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108956.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(=NO1)NS(=O)(=O)C2=CC=C(C=C2)NC(=O)C CH$IUPAC: InChI=1S/C12H13N3O4S/c1-8-7-12(14-19-8)15-20(17,18)11-5-3-10(4-6-11)13-9(2)16/h3-7H,1-2H3,(H,13,16)(H,14,15) CH$LINK: CAS 21312-10-7 CH$LINK: INCHIKEY GXPIUNZCALHVBA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108957.txt b/BAFG/MSBNK-BAFG-CSL2311108957.txt index 8793387b2a5..5b59487179c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108957.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108957.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C1=CC=C(C=C1)C2=NC3=CC=CC=C3N2 CH$IUPAC: InChI=1S/C15H15N3/c1-18(2)12-9-7-11(8-10-12)15-16-13-5-3-4-6-14(13)17-15/h3-10H,1-2H3,(H,16,17) CH$LINK: CAS 2562-71-2 CH$LINK: INCHIKEY ZKBBGUJBGLTNEK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000330; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; Phenylbenzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108958.txt b/BAFG/MSBNK-BAFG-CSL2311108958.txt index ea3bb53a7a7..ad647af9641 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108958.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108958.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C1=CC=C(C=C1)C2=NC3=CC=CC=C3N2 CH$IUPAC: InChI=1S/C15H15N3/c1-18(2)12-9-7-11(8-10-12)15-16-13-5-3-4-6-14(13)17-15/h3-10H,1-2H3,(H,16,17) CH$LINK: CAS 2562-71-2 CH$LINK: INCHIKEY ZKBBGUJBGLTNEK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000330; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; Phenylbenzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108959.txt b/BAFG/MSBNK-BAFG-CSL2311108959.txt index 4d05b5b0813..b647b04179d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108959.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108959.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C1=CC=C(C=C1)C2=NC3=CC=CC=C3N2 CH$IUPAC: InChI=1S/C15H15N3/c1-18(2)12-9-7-11(8-10-12)15-16-13-5-3-4-6-14(13)17-15/h3-10H,1-2H3,(H,16,17) CH$LINK: CAS 2562-71-2 CH$LINK: INCHIKEY ZKBBGUJBGLTNEK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000330; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; Phenylbenzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108960.txt b/BAFG/MSBNK-BAFG-CSL2311108960.txt index dbb83ddf273..ed621e9c367 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108960.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108960.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C1=CC=C(C=C1)C2=NC3=CC=CC=C3N2 CH$IUPAC: InChI=1S/C15H15N3/c1-18(2)12-9-7-11(8-10-12)15-16-13-5-3-4-6-14(13)17-15/h3-10H,1-2H3,(H,16,17) CH$LINK: CAS 2562-71-2 CH$LINK: INCHIKEY ZKBBGUJBGLTNEK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000330; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; Phenylbenzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108961.txt b/BAFG/MSBNK-BAFG-CSL2311108961.txt index 16873437bdf..8c8869a6747 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108961.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108961.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C1=CC=C(C=C1)C2=NC3=CC=CC=C3N2 CH$IUPAC: InChI=1S/C15H15N3/c1-18(2)12-9-7-11(8-10-12)15-16-13-5-3-4-6-14(13)17-15/h3-10H,1-2H3,(H,16,17) CH$LINK: CAS 2562-71-2 CH$LINK: INCHIKEY ZKBBGUJBGLTNEK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000330; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; Phenylbenzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108962.txt b/BAFG/MSBNK-BAFG-CSL2311108962.txt index 66ac46f9158..2578ca3e5ad 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108962.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108962.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C1=CC=C(C=C1)C2=NC3=CC=CC=C3N2 CH$IUPAC: InChI=1S/C15H15N3/c1-18(2)12-9-7-11(8-10-12)15-16-13-5-3-4-6-14(13)17-15/h3-10H,1-2H3,(H,16,17) CH$LINK: CAS 2562-71-2 CH$LINK: INCHIKEY ZKBBGUJBGLTNEK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000330; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; Phenylbenzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108963.txt b/BAFG/MSBNK-BAFG-CSL2311108963.txt index e4ff30245ad..83310fe7a01 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108963.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108963.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C1=CC=C(C=C1)C2=NC3=CC=CC=C3N2 CH$IUPAC: InChI=1S/C15H15N3/c1-18(2)12-9-7-11(8-10-12)15-16-13-5-3-4-6-14(13)17-15/h3-10H,1-2H3,(H,16,17) CH$LINK: CAS 2562-71-2 CH$LINK: INCHIKEY ZKBBGUJBGLTNEK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000330; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; Phenylbenzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108964.txt b/BAFG/MSBNK-BAFG-CSL2311108964.txt index 4a09f404613..65bdbf0d8f5 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108964.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108964.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C1=CC=C(C=C1)C2=NC3=CC=CC=C3N2 CH$IUPAC: InChI=1S/C15H15N3/c1-18(2)12-9-7-11(8-10-12)15-16-13-5-3-4-6-14(13)17-15/h3-10H,1-2H3,(H,16,17) CH$LINK: CAS 2562-71-2 CH$LINK: INCHIKEY ZKBBGUJBGLTNEK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000330; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; Phenylbenzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108965.txt b/BAFG/MSBNK-BAFG-CSL2311108965.txt index 703bd58fc54..7fd8280154e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108965.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108965.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C1=CC=C(C=C1)C2=NC3=CC=CC=C3N2 CH$IUPAC: InChI=1S/C15H15N3/c1-18(2)12-9-7-11(8-10-12)15-16-13-5-3-4-6-14(13)17-15/h3-10H,1-2H3,(H,16,17) CH$LINK: CAS 2562-71-2 CH$LINK: INCHIKEY ZKBBGUJBGLTNEK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000330; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; Phenylbenzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108966.txt b/BAFG/MSBNK-BAFG-CSL2311108966.txt index c48e4665483..90daa1cc6db 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108966.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108966.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C1=CC=C(C=C1)C2=NC3=CC=CC=C3N2 CH$IUPAC: InChI=1S/C15H15N3/c1-18(2)12-9-7-11(8-10-12)15-16-13-5-3-4-6-14(13)17-15/h3-10H,1-2H3,(H,16,17) CH$LINK: CAS 2562-71-2 CH$LINK: INCHIKEY ZKBBGUJBGLTNEK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000330; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; Phenylbenzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108967.txt b/BAFG/MSBNK-BAFG-CSL2311108967.txt index d561a6643c0..96d69fdc611 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108967.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108967.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C1=CC=C(C=C1)C2=NC3=CC=CC=C3N2 CH$IUPAC: InChI=1S/C15H15N3/c1-18(2)12-9-7-11(8-10-12)15-16-13-5-3-4-6-14(13)17-15/h3-10H,1-2H3,(H,16,17) CH$LINK: CAS 2562-71-2 CH$LINK: INCHIKEY ZKBBGUJBGLTNEK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000330; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; Phenylbenzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108968.txt b/BAFG/MSBNK-BAFG-CSL2311108968.txt index ed844991439..2996e559caf 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108968.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108968.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C1=CC=C(C=C1)C2=NC3=CC=CC=C3N2 CH$IUPAC: InChI=1S/C15H15N3/c1-18(2)12-9-7-11(8-10-12)15-16-13-5-3-4-6-14(13)17-15/h3-10H,1-2H3,(H,16,17) CH$LINK: CAS 2562-71-2 CH$LINK: INCHIKEY ZKBBGUJBGLTNEK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000330; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; Phenylbenzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108969.txt b/BAFG/MSBNK-BAFG-CSL2311108969.txt index 8cd73ca8c3f..a1657af3714 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108969.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108969.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C1=CC=C(C=C1)C2=NC3=CC=CC=C3N2 CH$IUPAC: InChI=1S/C15H15N3/c1-18(2)12-9-7-11(8-10-12)15-16-13-5-3-4-6-14(13)17-15/h3-10H,1-2H3,(H,16,17) CH$LINK: CAS 2562-71-2 CH$LINK: INCHIKEY ZKBBGUJBGLTNEK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000330; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; Phenylbenzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108970.txt b/BAFG/MSBNK-BAFG-CSL2311108970.txt index ec30c589fb7..2062d30db24 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108970.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108970.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C1=CC=C(C=C1)C2=NC3=CC=CC=C3N2 CH$IUPAC: InChI=1S/C15H15N3/c1-18(2)12-9-7-11(8-10-12)15-16-13-5-3-4-6-14(13)17-15/h3-10H,1-2H3,(H,16,17) CH$LINK: CAS 2562-71-2 CH$LINK: INCHIKEY ZKBBGUJBGLTNEK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000330; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; Phenylbenzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108971.txt b/BAFG/MSBNK-BAFG-CSL2311108971.txt index cd27f33d99b..6f68190e839 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108971.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108971.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C1=CC=C(C=C1)C2=NC3=CC=CC=C3N2 CH$IUPAC: InChI=1S/C15H15N3/c1-18(2)12-9-7-11(8-10-12)15-16-13-5-3-4-6-14(13)17-15/h3-10H,1-2H3,(H,16,17) CH$LINK: CAS 2562-71-2 CH$LINK: INCHIKEY ZKBBGUJBGLTNEK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000330; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; Phenylbenzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108972.txt b/BAFG/MSBNK-BAFG-CSL2311108972.txt index f0c87cf5556..f667bdda7c1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108972.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108972.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C1=CC=C(C=C1)C2=NC3=CC=CC=C3N2 CH$IUPAC: InChI=1S/C15H15N3/c1-18(2)12-9-7-11(8-10-12)15-16-13-5-3-4-6-14(13)17-15/h3-10H,1-2H3,(H,16,17) CH$LINK: CAS 2562-71-2 CH$LINK: INCHIKEY ZKBBGUJBGLTNEK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000330; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; Phenylbenzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108973.txt b/BAFG/MSBNK-BAFG-CSL2311108973.txt index f29bec009da..7e8e87199af 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108973.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108973.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)C2=NC3=C(N=C2N)N=C(N=C3N)N CH$IUPAC: InChI=1S/C12H11N7/c13-9-7(6-4-2-1-3-5-6)16-8-10(14)18-12(15)19-11(8)17-9/h1-5H,(H6,13,14,15,17,18,19) CH$LINK: CAS 396-01-0 CH$LINK: INCHIKEY FNYLWPVRPXGIIP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000109; Organic compounds; Organoheterocyclic compounds; Pteridines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108974.txt b/BAFG/MSBNK-BAFG-CSL2311108974.txt index 4f2cdc3c030..19b6afea04b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108974.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108974.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)C2=NC3=C(N=C2N)N=C(N=C3N)N CH$IUPAC: InChI=1S/C12H11N7/c13-9-7(6-4-2-1-3-5-6)16-8-10(14)18-12(15)19-11(8)17-9/h1-5H,(H6,13,14,15,17,18,19) CH$LINK: CAS 396-01-0 CH$LINK: INCHIKEY FNYLWPVRPXGIIP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000109; Organic compounds; Organoheterocyclic compounds; Pteridines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108975.txt b/BAFG/MSBNK-BAFG-CSL2311108975.txt index eec33885541..025f5ef2bf3 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108975.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108975.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)C2=NC3=C(N=C2N)N=C(N=C3N)N CH$IUPAC: InChI=1S/C12H11N7/c13-9-7(6-4-2-1-3-5-6)16-8-10(14)18-12(15)19-11(8)17-9/h1-5H,(H6,13,14,15,17,18,19) CH$LINK: CAS 396-01-0 CH$LINK: INCHIKEY FNYLWPVRPXGIIP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000109; Organic compounds; Organoheterocyclic compounds; Pteridines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108976.txt b/BAFG/MSBNK-BAFG-CSL2311108976.txt index dc9685773a7..547e9193548 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108976.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108976.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)C2=NC3=C(N=C2N)N=C(N=C3N)N CH$IUPAC: InChI=1S/C12H11N7/c13-9-7(6-4-2-1-3-5-6)16-8-10(14)18-12(15)19-11(8)17-9/h1-5H,(H6,13,14,15,17,18,19) CH$LINK: CAS 396-01-0 CH$LINK: INCHIKEY FNYLWPVRPXGIIP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000109; Organic compounds; Organoheterocyclic compounds; Pteridines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108977.txt b/BAFG/MSBNK-BAFG-CSL2311108977.txt index fed8cd03aa6..fa69ce35adf 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108977.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108977.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)C2=NC3=C(N=C2N)N=C(N=C3N)N CH$IUPAC: InChI=1S/C12H11N7/c13-9-7(6-4-2-1-3-5-6)16-8-10(14)18-12(15)19-11(8)17-9/h1-5H,(H6,13,14,15,17,18,19) CH$LINK: CAS 396-01-0 CH$LINK: INCHIKEY FNYLWPVRPXGIIP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000109; Organic compounds; Organoheterocyclic compounds; Pteridines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108978.txt b/BAFG/MSBNK-BAFG-CSL2311108978.txt index 9fc43b8295d..9e657f19a89 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108978.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108978.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)C2=NC3=C(N=C2N)N=C(N=C3N)N CH$IUPAC: InChI=1S/C12H11N7/c13-9-7(6-4-2-1-3-5-6)16-8-10(14)18-12(15)19-11(8)17-9/h1-5H,(H6,13,14,15,17,18,19) CH$LINK: CAS 396-01-0 CH$LINK: INCHIKEY FNYLWPVRPXGIIP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000109; Organic compounds; Organoheterocyclic compounds; Pteridines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108979.txt b/BAFG/MSBNK-BAFG-CSL2311108979.txt index 487650feb3a..e46048f3c90 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108979.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108979.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)C2=NC3=C(N=C2N)N=C(N=C3N)N CH$IUPAC: InChI=1S/C12H11N7/c13-9-7(6-4-2-1-3-5-6)16-8-10(14)18-12(15)19-11(8)17-9/h1-5H,(H6,13,14,15,17,18,19) CH$LINK: CAS 396-01-0 CH$LINK: INCHIKEY FNYLWPVRPXGIIP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000109; Organic compounds; Organoheterocyclic compounds; Pteridines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108980.txt b/BAFG/MSBNK-BAFG-CSL2311108980.txt index 2a51521febc..1fd77428ac8 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108980.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108980.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)C2=NC3=C(N=C2N)N=C(N=C3N)N CH$IUPAC: InChI=1S/C12H11N7/c13-9-7(6-4-2-1-3-5-6)16-8-10(14)18-12(15)19-11(8)17-9/h1-5H,(H6,13,14,15,17,18,19) CH$LINK: CAS 396-01-0 CH$LINK: INCHIKEY FNYLWPVRPXGIIP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000109; Organic compounds; Organoheterocyclic compounds; Pteridines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108981.txt b/BAFG/MSBNK-BAFG-CSL2311108981.txt index 1f4991ce8dc..9d765274184 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108981.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108981.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)C2=NC3=C(N=C2N)N=C(N=C3N)N CH$IUPAC: InChI=1S/C12H11N7/c13-9-7(6-4-2-1-3-5-6)16-8-10(14)18-12(15)19-11(8)17-9/h1-5H,(H6,13,14,15,17,18,19) CH$LINK: CAS 396-01-0 CH$LINK: INCHIKEY FNYLWPVRPXGIIP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000109; Organic compounds; Organoheterocyclic compounds; Pteridines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108982.txt b/BAFG/MSBNK-BAFG-CSL2311108982.txt index a69a67e5807..8d39c1e9cfc 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108982.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108982.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)C2=NC3=C(N=C2N)N=C(N=C3N)N CH$IUPAC: InChI=1S/C12H11N7/c13-9-7(6-4-2-1-3-5-6)16-8-10(14)18-12(15)19-11(8)17-9/h1-5H,(H6,13,14,15,17,18,19) CH$LINK: CAS 396-01-0 CH$LINK: INCHIKEY FNYLWPVRPXGIIP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000109; Organic compounds; Organoheterocyclic compounds; Pteridines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108983.txt b/BAFG/MSBNK-BAFG-CSL2311108983.txt index 4dc262d4a58..4da5785e546 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108983.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108983.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)C2=NC3=C(N=C2N)N=C(N=C3N)N CH$IUPAC: InChI=1S/C12H11N7/c13-9-7(6-4-2-1-3-5-6)16-8-10(14)18-12(15)19-11(8)17-9/h1-5H,(H6,13,14,15,17,18,19) CH$LINK: CAS 396-01-0 CH$LINK: INCHIKEY FNYLWPVRPXGIIP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000109; Organic compounds; Organoheterocyclic compounds; Pteridines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108984.txt b/BAFG/MSBNK-BAFG-CSL2311108984.txt index 6d5fd9038c4..aa1b608acf5 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108984.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108984.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)C2=NC3=C(N=C2N)N=C(N=C3N)N CH$IUPAC: InChI=1S/C12H11N7/c13-9-7(6-4-2-1-3-5-6)16-8-10(14)18-12(15)19-11(8)17-9/h1-5H,(H6,13,14,15,17,18,19) CH$LINK: CAS 396-01-0 CH$LINK: INCHIKEY FNYLWPVRPXGIIP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000109; Organic compounds; Organoheterocyclic compounds; Pteridines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108985.txt b/BAFG/MSBNK-BAFG-CSL2311108985.txt index 40e8638308e..66f778b08a3 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108985.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108985.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)C2=NC3=C(N=C2N)N=C(N=C3N)N CH$IUPAC: InChI=1S/C12H11N7/c13-9-7(6-4-2-1-3-5-6)16-8-10(14)18-12(15)19-11(8)17-9/h1-5H,(H6,13,14,15,17,18,19) CH$LINK: CAS 396-01-0 CH$LINK: INCHIKEY FNYLWPVRPXGIIP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000109; Organic compounds; Organoheterocyclic compounds; Pteridines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108986.txt b/BAFG/MSBNK-BAFG-CSL2311108986.txt index 5fa35e1ca94..df8c1cb7b9d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108986.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108986.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)C2=NC3=C(N=C2N)N=C(N=C3N)N CH$IUPAC: InChI=1S/C12H11N7/c13-9-7(6-4-2-1-3-5-6)16-8-10(14)18-12(15)19-11(8)17-9/h1-5H,(H6,13,14,15,17,18,19) CH$LINK: CAS 396-01-0 CH$LINK: INCHIKEY FNYLWPVRPXGIIP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000109; Organic compounds; Organoheterocyclic compounds; Pteridines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108987.txt b/BAFG/MSBNK-BAFG-CSL2311108987.txt index 1b0c0753fc2..8ebf2f47a3b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108987.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108987.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)C2=NC3=C(N=C2N)N=C(N=C3N)N CH$IUPAC: InChI=1S/C12H11N7/c13-9-7(6-4-2-1-3-5-6)16-8-10(14)18-12(15)19-11(8)17-9/h1-5H,(H6,13,14,15,17,18,19) CH$LINK: CAS 396-01-0 CH$LINK: INCHIKEY FNYLWPVRPXGIIP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000109; Organic compounds; Organoheterocyclic compounds; Pteridines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108988.txt b/BAFG/MSBNK-BAFG-CSL2311108988.txt index bf1dd22b882..54c826f81c0 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108988.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108988.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)C2=NC3=C(N=C2N)N=C(N=C3N)N CH$IUPAC: InChI=1S/C12H11N7/c13-9-7(6-4-2-1-3-5-6)16-8-10(14)18-12(15)19-11(8)17-9/h1-5H,(H6,13,14,15,17,18,19) CH$LINK: CAS 396-01-0 CH$LINK: INCHIKEY FNYLWPVRPXGIIP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000109; Organic compounds; Organoheterocyclic compounds; Pteridines and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108989.txt b/BAFG/MSBNK-BAFG-CSL2311108989.txt index ed5f1d8b0e5..c3f1b8e723c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108989.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108989.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)NC2=C(C=CC=C2Cl)Cl CH$IUPAC: InChI=1S/C12H9Cl2N/c13-10-7-4-8-11(14)12(10)15-9-5-2-1-3-6-9/h1-8,15H CH$LINK: CAS 15307-93-4 CH$LINK: INCHIKEY HDUUZPLYVVQTKN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108990.txt b/BAFG/MSBNK-BAFG-CSL2311108990.txt index 70eb692e4d8..2c2d55ae7b4 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108990.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108990.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)NC2=C(C=CC=C2Cl)Cl CH$IUPAC: InChI=1S/C12H9Cl2N/c13-10-7-4-8-11(14)12(10)15-9-5-2-1-3-6-9/h1-8,15H CH$LINK: CAS 15307-93-4 CH$LINK: INCHIKEY HDUUZPLYVVQTKN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108991.txt b/BAFG/MSBNK-BAFG-CSL2311108991.txt index 36b9fad0a21..5d84b571fd3 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108991.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108991.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)NC2=C(C=CC=C2Cl)Cl CH$IUPAC: InChI=1S/C12H9Cl2N/c13-10-7-4-8-11(14)12(10)15-9-5-2-1-3-6-9/h1-8,15H CH$LINK: CAS 15307-93-4 CH$LINK: INCHIKEY HDUUZPLYVVQTKN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108992.txt b/BAFG/MSBNK-BAFG-CSL2311108992.txt index e3d8db55ce4..1a776310113 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108992.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108992.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)NC2=C(C=CC=C2Cl)Cl CH$IUPAC: InChI=1S/C12H9Cl2N/c13-10-7-4-8-11(14)12(10)15-9-5-2-1-3-6-9/h1-8,15H CH$LINK: CAS 15307-93-4 CH$LINK: INCHIKEY HDUUZPLYVVQTKN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108993.txt b/BAFG/MSBNK-BAFG-CSL2311108993.txt index 7b6cd274c60..c6824c57bd1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108993.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108993.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)NC2=C(C=CC=C2Cl)Cl CH$IUPAC: InChI=1S/C12H9Cl2N/c13-10-7-4-8-11(14)12(10)15-9-5-2-1-3-6-9/h1-8,15H CH$LINK: CAS 15307-93-4 CH$LINK: INCHIKEY HDUUZPLYVVQTKN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108994.txt b/BAFG/MSBNK-BAFG-CSL2311108994.txt index 145a9a82239..0b75202caca 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108994.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108994.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)NC2=C(C=CC=C2Cl)Cl CH$IUPAC: InChI=1S/C12H9Cl2N/c13-10-7-4-8-11(14)12(10)15-9-5-2-1-3-6-9/h1-8,15H CH$LINK: CAS 15307-93-4 CH$LINK: INCHIKEY HDUUZPLYVVQTKN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108995.txt b/BAFG/MSBNK-BAFG-CSL2311108995.txt index 621a209366c..6eba6c8e451 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108995.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108995.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)NC2=C(C=CC=C2Cl)Cl CH$IUPAC: InChI=1S/C12H9Cl2N/c13-10-7-4-8-11(14)12(10)15-9-5-2-1-3-6-9/h1-8,15H CH$LINK: CAS 15307-93-4 CH$LINK: INCHIKEY HDUUZPLYVVQTKN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108996.txt b/BAFG/MSBNK-BAFG-CSL2311108996.txt index c3b67776afc..f21b5264e49 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108996.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108996.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)NC2=C(C=CC=C2Cl)Cl CH$IUPAC: InChI=1S/C12H9Cl2N/c13-10-7-4-8-11(14)12(10)15-9-5-2-1-3-6-9/h1-8,15H CH$LINK: CAS 15307-93-4 CH$LINK: INCHIKEY HDUUZPLYVVQTKN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108997.txt b/BAFG/MSBNK-BAFG-CSL2311108997.txt index 5dda846dd93..4e41c1f7061 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108997.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108997.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)NC2=C(C=CC=C2Cl)Cl CH$IUPAC: InChI=1S/C12H9Cl2N/c13-10-7-4-8-11(14)12(10)15-9-5-2-1-3-6-9/h1-8,15H CH$LINK: CAS 15307-93-4 CH$LINK: INCHIKEY HDUUZPLYVVQTKN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108998.txt b/BAFG/MSBNK-BAFG-CSL2311108998.txt index 233eb66c8c1..0bedb08312c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108998.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108998.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)NC2=C(C=CC=C2Cl)Cl CH$IUPAC: InChI=1S/C12H9Cl2N/c13-10-7-4-8-11(14)12(10)15-9-5-2-1-3-6-9/h1-8,15H CH$LINK: CAS 15307-93-4 CH$LINK: INCHIKEY HDUUZPLYVVQTKN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311108999.txt b/BAFG/MSBNK-BAFG-CSL2311108999.txt index 988202619cc..97c2da513cf 100644 --- a/BAFG/MSBNK-BAFG-CSL2311108999.txt +++ b/BAFG/MSBNK-BAFG-CSL2311108999.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)NC2=C(C=CC=C2Cl)Cl CH$IUPAC: InChI=1S/C12H9Cl2N/c13-10-7-4-8-11(14)12(10)15-9-5-2-1-3-6-9/h1-8,15H CH$LINK: CAS 15307-93-4 CH$LINK: INCHIKEY HDUUZPLYVVQTKN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109000.txt b/BAFG/MSBNK-BAFG-CSL2311109000.txt index 0907faab179..c6c6f320e97 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109000.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109000.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)NC2=C(C=CC=C2Cl)Cl CH$IUPAC: InChI=1S/C12H9Cl2N/c13-10-7-4-8-11(14)12(10)15-9-5-2-1-3-6-9/h1-8,15H CH$LINK: CAS 15307-93-4 CH$LINK: INCHIKEY HDUUZPLYVVQTKN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109001.txt b/BAFG/MSBNK-BAFG-CSL2311109001.txt index 1d382df2b75..fd907f14898 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109001.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109001.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)NC2=C(C=CC=C2Cl)Cl CH$IUPAC: InChI=1S/C12H9Cl2N/c13-10-7-4-8-11(14)12(10)15-9-5-2-1-3-6-9/h1-8,15H CH$LINK: CAS 15307-93-4 CH$LINK: INCHIKEY HDUUZPLYVVQTKN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109002.txt b/BAFG/MSBNK-BAFG-CSL2311109002.txt index ce5845704f3..24015742334 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109002.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109002.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)NC2=C(C=CC=C2Cl)Cl CH$IUPAC: InChI=1S/C12H9Cl2N/c13-10-7-4-8-11(14)12(10)15-9-5-2-1-3-6-9/h1-8,15H CH$LINK: CAS 15307-93-4 CH$LINK: INCHIKEY HDUUZPLYVVQTKN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109003.txt b/BAFG/MSBNK-BAFG-CSL2311109003.txt index f37b4882d47..cd8e8c327d7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109003.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109003.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)NC2=C(C=CC=C2Cl)Cl CH$IUPAC: InChI=1S/C12H9Cl2N/c13-10-7-4-8-11(14)12(10)15-9-5-2-1-3-6-9/h1-8,15H CH$LINK: CAS 15307-93-4 CH$LINK: INCHIKEY HDUUZPLYVVQTKN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109004.txt b/BAFG/MSBNK-BAFG-CSL2311109004.txt index aac3c8c23bd..d0522411a7a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109004.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109004.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)NC2=C(C=CC=C2Cl)Cl CH$IUPAC: InChI=1S/C12H9Cl2N/c13-10-7-4-8-11(14)12(10)15-9-5-2-1-3-6-9/h1-8,15H CH$LINK: CAS 15307-93-4 CH$LINK: INCHIKEY HDUUZPLYVVQTKN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109005.txt b/BAFG/MSBNK-BAFG-CSL2311109005.txt index 78ba2747a2d..95636b85a06 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109005.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109005.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)NC(=N2)C3=CC=C(C=C3)Cl CH$IUPAC: InChI=1S/C13H9ClN2/c14-10-7-5-9(6-8-10)13-15-11-3-1-2-4-12(11)16-13/h1-8H,(H,15,16) CH$LINK: CAS 1019-85-8 CH$LINK: INCHIKEY PTXUJRTVWRYYTE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000330; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; Phenylbenzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109006.txt b/BAFG/MSBNK-BAFG-CSL2311109006.txt index 9b403f5e287..c8ba0fe4cec 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109006.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109006.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)NC(=N2)C3=CC=C(C=C3)Cl CH$IUPAC: InChI=1S/C13H9ClN2/c14-10-7-5-9(6-8-10)13-15-11-3-1-2-4-12(11)16-13/h1-8H,(H,15,16) CH$LINK: CAS 1019-85-8 CH$LINK: INCHIKEY PTXUJRTVWRYYTE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000330; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; Phenylbenzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109007.txt b/BAFG/MSBNK-BAFG-CSL2311109007.txt index e29f21cde87..62a5a3f24e3 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109007.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109007.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)NC(=N2)C3=CC=C(C=C3)Cl CH$IUPAC: InChI=1S/C13H9ClN2/c14-10-7-5-9(6-8-10)13-15-11-3-1-2-4-12(11)16-13/h1-8H,(H,15,16) CH$LINK: CAS 1019-85-8 CH$LINK: INCHIKEY PTXUJRTVWRYYTE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000330; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; Phenylbenzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109008.txt b/BAFG/MSBNK-BAFG-CSL2311109008.txt index 85741e7562e..e1ee6299a5c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109008.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109008.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)NC(=N2)C3=CC=C(C=C3)Cl CH$IUPAC: InChI=1S/C13H9ClN2/c14-10-7-5-9(6-8-10)13-15-11-3-1-2-4-12(11)16-13/h1-8H,(H,15,16) CH$LINK: CAS 1019-85-8 CH$LINK: INCHIKEY PTXUJRTVWRYYTE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000330; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; Phenylbenzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109009.txt b/BAFG/MSBNK-BAFG-CSL2311109009.txt index faeebd81d96..4dabb527dc9 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109009.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109009.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)NC(=N2)C3=CC=C(C=C3)Cl CH$IUPAC: InChI=1S/C13H9ClN2/c14-10-7-5-9(6-8-10)13-15-11-3-1-2-4-12(11)16-13/h1-8H,(H,15,16) CH$LINK: CAS 1019-85-8 CH$LINK: INCHIKEY PTXUJRTVWRYYTE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000330; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; Phenylbenzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109010.txt b/BAFG/MSBNK-BAFG-CSL2311109010.txt index 61b3f357c3d..b32c9924bce 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109010.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109010.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)NC(=N2)C3=CC=C(C=C3)Cl CH$IUPAC: InChI=1S/C13H9ClN2/c14-10-7-5-9(6-8-10)13-15-11-3-1-2-4-12(11)16-13/h1-8H,(H,15,16) CH$LINK: CAS 1019-85-8 CH$LINK: INCHIKEY PTXUJRTVWRYYTE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000330; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; Phenylbenzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109011.txt b/BAFG/MSBNK-BAFG-CSL2311109011.txt index 10dab4cf3b2..3d20320334d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109011.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109011.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)NC(=N2)C3=CC=C(C=C3)Cl CH$IUPAC: InChI=1S/C13H9ClN2/c14-10-7-5-9(6-8-10)13-15-11-3-1-2-4-12(11)16-13/h1-8H,(H,15,16) CH$LINK: CAS 1019-85-8 CH$LINK: INCHIKEY PTXUJRTVWRYYTE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000330; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; Phenylbenzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109012.txt b/BAFG/MSBNK-BAFG-CSL2311109012.txt index 8a4280a7bd8..7414dd83196 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109012.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109012.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)NC(=N2)C3=CC=C(C=C3)Cl CH$IUPAC: InChI=1S/C13H9ClN2/c14-10-7-5-9(6-8-10)13-15-11-3-1-2-4-12(11)16-13/h1-8H,(H,15,16) CH$LINK: CAS 1019-85-8 CH$LINK: INCHIKEY PTXUJRTVWRYYTE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000330; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; Phenylbenzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109013.txt b/BAFG/MSBNK-BAFG-CSL2311109013.txt index 0ad98b08e5b..ee3b5646158 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109013.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109013.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)NC(=N2)C3=CC=C(C=C3)Cl CH$IUPAC: InChI=1S/C13H9ClN2/c14-10-7-5-9(6-8-10)13-15-11-3-1-2-4-12(11)16-13/h1-8H,(H,15,16) CH$LINK: CAS 1019-85-8 CH$LINK: INCHIKEY PTXUJRTVWRYYTE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000330; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; Phenylbenzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109014.txt b/BAFG/MSBNK-BAFG-CSL2311109014.txt index 6128c0b7ed8..40fc2a56673 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109014.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109014.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)NC(=N2)C3=CC=C(C=C3)Cl CH$IUPAC: InChI=1S/C13H9ClN2/c14-10-7-5-9(6-8-10)13-15-11-3-1-2-4-12(11)16-13/h1-8H,(H,15,16) CH$LINK: CAS 1019-85-8 CH$LINK: INCHIKEY PTXUJRTVWRYYTE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000330; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; Phenylbenzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109015.txt b/BAFG/MSBNK-BAFG-CSL2311109015.txt index 243cc6798cf..d343a543c59 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109015.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109015.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)NC(=N2)C3=CC=C(C=C3)Cl CH$IUPAC: InChI=1S/C13H9ClN2/c14-10-7-5-9(6-8-10)13-15-11-3-1-2-4-12(11)16-13/h1-8H,(H,15,16) CH$LINK: CAS 1019-85-8 CH$LINK: INCHIKEY PTXUJRTVWRYYTE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000330; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; Phenylbenzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109016.txt b/BAFG/MSBNK-BAFG-CSL2311109016.txt index 60507e27a36..5fb3c491d6b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109016.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109016.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)NC(=N2)C3=CC=C(C=C3)Cl CH$IUPAC: InChI=1S/C13H9ClN2/c14-10-7-5-9(6-8-10)13-15-11-3-1-2-4-12(11)16-13/h1-8H,(H,15,16) CH$LINK: CAS 1019-85-8 CH$LINK: INCHIKEY PTXUJRTVWRYYTE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000330; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; Phenylbenzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109017.txt b/BAFG/MSBNK-BAFG-CSL2311109017.txt index 0178bac7107..a36bb51a23b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109017.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109017.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)NC(=N2)C3=CC=C(C=C3)Cl CH$IUPAC: InChI=1S/C13H9ClN2/c14-10-7-5-9(6-8-10)13-15-11-3-1-2-4-12(11)16-13/h1-8H,(H,15,16) CH$LINK: CAS 1019-85-8 CH$LINK: INCHIKEY PTXUJRTVWRYYTE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000330; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; Phenylbenzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109018.txt b/BAFG/MSBNK-BAFG-CSL2311109018.txt index 24c1b94e753..d0b81da3607 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109018.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109018.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)NC(=N2)C3=CC=C(C=C3)Cl CH$IUPAC: InChI=1S/C13H9ClN2/c14-10-7-5-9(6-8-10)13-15-11-3-1-2-4-12(11)16-13/h1-8H,(H,15,16) CH$LINK: CAS 1019-85-8 CH$LINK: INCHIKEY PTXUJRTVWRYYTE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000330; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; Phenylbenzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109019.txt b/BAFG/MSBNK-BAFG-CSL2311109019.txt index 5538ce10955..9a16ccf92ff 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109019.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109019.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)NC(=N2)C3=CC=C(C=C3)Cl CH$IUPAC: InChI=1S/C13H9ClN2/c14-10-7-5-9(6-8-10)13-15-11-3-1-2-4-12(11)16-13/h1-8H,(H,15,16) CH$LINK: CAS 1019-85-8 CH$LINK: INCHIKEY PTXUJRTVWRYYTE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000330; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; Phenylbenzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109020.txt b/BAFG/MSBNK-BAFG-CSL2311109020.txt index 2d0e5186db9..3c4df0860f8 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109020.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109020.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)NC(=N2)C3=CC=C(C=C3)Cl CH$IUPAC: InChI=1S/C13H9ClN2/c14-10-7-5-9(6-8-10)13-15-11-3-1-2-4-12(11)16-13/h1-8H,(H,15,16) CH$LINK: CAS 1019-85-8 CH$LINK: INCHIKEY PTXUJRTVWRYYTE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000330; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; Phenylbenzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109021.txt b/BAFG/MSBNK-BAFG-CSL2311109021.txt index a2d920de441..b7027aed84c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109021.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109021.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)C1=CC=C(C=C1)O CH$IUPAC: InChI=1S/C9H10O3/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6,10H,2H2,1H3 CH$LINK: CAS 120-47-8 CH$LINK: INCHIKEY NUVBSKCKDOMJSU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109022.txt b/BAFG/MSBNK-BAFG-CSL2311109022.txt index 55823dae7a2..7d1f045529f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109022.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109022.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)C1=CC=C(C=C1)O CH$IUPAC: InChI=1S/C9H10O3/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6,10H,2H2,1H3 CH$LINK: CAS 120-47-8 CH$LINK: INCHIKEY NUVBSKCKDOMJSU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109023.txt b/BAFG/MSBNK-BAFG-CSL2311109023.txt index 62d9eb847f2..6e734784db0 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109023.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109023.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)C1=CC=C(C=C1)O CH$IUPAC: InChI=1S/C9H10O3/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6,10H,2H2,1H3 CH$LINK: CAS 120-47-8 CH$LINK: INCHIKEY NUVBSKCKDOMJSU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109024.txt b/BAFG/MSBNK-BAFG-CSL2311109024.txt index a7aa98fabb6..89e21985266 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109024.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109024.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)C1=CC=C(C=C1)O CH$IUPAC: InChI=1S/C9H10O3/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6,10H,2H2,1H3 CH$LINK: CAS 120-47-8 CH$LINK: INCHIKEY NUVBSKCKDOMJSU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109025.txt b/BAFG/MSBNK-BAFG-CSL2311109025.txt index 95286830c3d..1dd6f946da4 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109025.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109025.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)C1=CC=C(C=C1)O CH$IUPAC: InChI=1S/C9H10O3/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6,10H,2H2,1H3 CH$LINK: CAS 120-47-8 CH$LINK: INCHIKEY NUVBSKCKDOMJSU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109026.txt b/BAFG/MSBNK-BAFG-CSL2311109026.txt index 98406bbba66..dd45f40c8f8 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109026.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109026.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)C1=CC=C(C=C1)O CH$IUPAC: InChI=1S/C9H10O3/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6,10H,2H2,1H3 CH$LINK: CAS 120-47-8 CH$LINK: INCHIKEY NUVBSKCKDOMJSU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109027.txt b/BAFG/MSBNK-BAFG-CSL2311109027.txt index f0c0ebf7f83..539b3978c42 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109027.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109027.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)C1=CC=C(C=C1)O CH$IUPAC: InChI=1S/C9H10O3/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6,10H,2H2,1H3 CH$LINK: CAS 120-47-8 CH$LINK: INCHIKEY NUVBSKCKDOMJSU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109028.txt b/BAFG/MSBNK-BAFG-CSL2311109028.txt index d70f3ec0dc9..6f73ec310eb 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109028.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109028.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)C1=CC=C(C=C1)O CH$IUPAC: InChI=1S/C9H10O3/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6,10H,2H2,1H3 CH$LINK: CAS 120-47-8 CH$LINK: INCHIKEY NUVBSKCKDOMJSU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109029.txt b/BAFG/MSBNK-BAFG-CSL2311109029.txt index da333411dc2..c9244489b63 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109029.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109029.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)C1=CC=C(C=C1)O CH$IUPAC: InChI=1S/C9H10O3/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6,10H,2H2,1H3 CH$LINK: CAS 120-47-8 CH$LINK: INCHIKEY NUVBSKCKDOMJSU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109030.txt b/BAFG/MSBNK-BAFG-CSL2311109030.txt index 377f3584b37..148b4ccd90a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109030.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109030.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=NC=C(N1CCO)[N+](=O)[O-] CH$IUPAC: InChI=1S/C6H9N3O3/c1-5-7-4-6(9(11)12)8(5)2-3-10/h4,10H,2-3H2,1H3 CH$LINK: CAS 443-48-1 CH$LINK: INCHIKEY VAOCPAMSLUNLGC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000078; Organic compounds; Organoheterocyclic compounds; Azoles; Imidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109031.txt b/BAFG/MSBNK-BAFG-CSL2311109031.txt index 2e1aaf9ff1a..1f0da9a2a4d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109031.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109031.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=NC=C(N1CCO)[N+](=O)[O-] CH$IUPAC: InChI=1S/C6H9N3O3/c1-5-7-4-6(9(11)12)8(5)2-3-10/h4,10H,2-3H2,1H3 CH$LINK: CAS 443-48-1 CH$LINK: INCHIKEY VAOCPAMSLUNLGC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000078; Organic compounds; Organoheterocyclic compounds; Azoles; Imidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109032.txt b/BAFG/MSBNK-BAFG-CSL2311109032.txt index ff61abd0167..f6ac4bc79b9 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109032.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109032.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=NC=C(N1CCO)[N+](=O)[O-] CH$IUPAC: InChI=1S/C6H9N3O3/c1-5-7-4-6(9(11)12)8(5)2-3-10/h4,10H,2-3H2,1H3 CH$LINK: CAS 443-48-1 CH$LINK: INCHIKEY VAOCPAMSLUNLGC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000078; Organic compounds; Organoheterocyclic compounds; Azoles; Imidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109033.txt b/BAFG/MSBNK-BAFG-CSL2311109033.txt index 4089412f9eb..66182aab461 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109033.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109033.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=NC=C(N1CCO)[N+](=O)[O-] CH$IUPAC: InChI=1S/C6H9N3O3/c1-5-7-4-6(9(11)12)8(5)2-3-10/h4,10H,2-3H2,1H3 CH$LINK: CAS 443-48-1 CH$LINK: INCHIKEY VAOCPAMSLUNLGC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000078; Organic compounds; Organoheterocyclic compounds; Azoles; Imidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109034.txt b/BAFG/MSBNK-BAFG-CSL2311109034.txt index f8c994868f4..7f01b378c33 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109034.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109034.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=NC=C(N1CCO)[N+](=O)[O-] CH$IUPAC: InChI=1S/C6H9N3O3/c1-5-7-4-6(9(11)12)8(5)2-3-10/h4,10H,2-3H2,1H3 CH$LINK: CAS 443-48-1 CH$LINK: INCHIKEY VAOCPAMSLUNLGC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000078; Organic compounds; Organoheterocyclic compounds; Azoles; Imidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109035.txt b/BAFG/MSBNK-BAFG-CSL2311109035.txt index 9753a1ac28b..cf20695bc3d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109035.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109035.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=NC=C(N1CCO)[N+](=O)[O-] CH$IUPAC: InChI=1S/C6H9N3O3/c1-5-7-4-6(9(11)12)8(5)2-3-10/h4,10H,2-3H2,1H3 CH$LINK: CAS 443-48-1 CH$LINK: INCHIKEY VAOCPAMSLUNLGC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000078; Organic compounds; Organoheterocyclic compounds; Azoles; Imidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109036.txt b/BAFG/MSBNK-BAFG-CSL2311109036.txt index e3494ff2708..96320a48c14 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109036.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109036.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=NC=C(N1CCO)[N+](=O)[O-] CH$IUPAC: InChI=1S/C6H9N3O3/c1-5-7-4-6(9(11)12)8(5)2-3-10/h4,10H,2-3H2,1H3 CH$LINK: CAS 443-48-1 CH$LINK: INCHIKEY VAOCPAMSLUNLGC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000078; Organic compounds; Organoheterocyclic compounds; Azoles; Imidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109037.txt b/BAFG/MSBNK-BAFG-CSL2311109037.txt index 298fb882b4c..47dbaab7310 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109037.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109037.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=NC=C(N1CCO)[N+](=O)[O-] CH$IUPAC: InChI=1S/C6H9N3O3/c1-5-7-4-6(9(11)12)8(5)2-3-10/h4,10H,2-3H2,1H3 CH$LINK: CAS 443-48-1 CH$LINK: INCHIKEY VAOCPAMSLUNLGC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000078; Organic compounds; Organoheterocyclic compounds; Azoles; Imidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109038.txt b/BAFG/MSBNK-BAFG-CSL2311109038.txt index 6af65175f5b..e4aa7dfde19 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109038.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109038.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=NC=C(N1CCO)[N+](=O)[O-] CH$IUPAC: InChI=1S/C6H9N3O3/c1-5-7-4-6(9(11)12)8(5)2-3-10/h4,10H,2-3H2,1H3 CH$LINK: CAS 443-48-1 CH$LINK: INCHIKEY VAOCPAMSLUNLGC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000078; Organic compounds; Organoheterocyclic compounds; Azoles; Imidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109039.txt b/BAFG/MSBNK-BAFG-CSL2311109039.txt index ac7417ca492..89e81109f6e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109039.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109039.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=NC=C(N1CCO)[N+](=O)[O-] CH$IUPAC: InChI=1S/C6H9N3O3/c1-5-7-4-6(9(11)12)8(5)2-3-10/h4,10H,2-3H2,1H3 CH$LINK: CAS 443-48-1 CH$LINK: INCHIKEY VAOCPAMSLUNLGC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000078; Organic compounds; Organoheterocyclic compounds; Azoles; Imidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109040.txt b/BAFG/MSBNK-BAFG-CSL2311109040.txt index 6e572a2f152..226fed7ed70 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109040.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109040.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=NC=C(N1CCO)[N+](=O)[O-] CH$IUPAC: InChI=1S/C6H9N3O3/c1-5-7-4-6(9(11)12)8(5)2-3-10/h4,10H,2-3H2,1H3 CH$LINK: CAS 443-48-1 CH$LINK: INCHIKEY VAOCPAMSLUNLGC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000078; Organic compounds; Organoheterocyclic compounds; Azoles; Imidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109041.txt b/BAFG/MSBNK-BAFG-CSL2311109041.txt index cea2c7de6f2..e18ab9168bb 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109041.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109041.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=NC=C(N1CCO)[N+](=O)[O-] CH$IUPAC: InChI=1S/C6H9N3O3/c1-5-7-4-6(9(11)12)8(5)2-3-10/h4,10H,2-3H2,1H3 CH$LINK: CAS 443-48-1 CH$LINK: INCHIKEY VAOCPAMSLUNLGC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000078; Organic compounds; Organoheterocyclic compounds; Azoles; Imidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109042.txt b/BAFG/MSBNK-BAFG-CSL2311109042.txt index 497744e74b9..e4909b94217 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109042.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109042.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=NC=C(N1CCO)[N+](=O)[O-] CH$IUPAC: InChI=1S/C6H9N3O3/c1-5-7-4-6(9(11)12)8(5)2-3-10/h4,10H,2-3H2,1H3 CH$LINK: CAS 443-48-1 CH$LINK: INCHIKEY VAOCPAMSLUNLGC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000078; Organic compounds; Organoheterocyclic compounds; Azoles; Imidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109043.txt b/BAFG/MSBNK-BAFG-CSL2311109043.txt index cc7201562db..3eda37df496 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109043.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109043.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1COC2=C3N1C=C(C(=O)C3=CC(=C2N4CCN(CC4)C)F)C(=O)O CH$IUPAC: InChI=1S/C18H20FN3O4/c1-10-9-26-17-14-11(16(23)12(18(24)25)8-22(10)14)7-13(19)15(17)21-5-3-20(2)4-6-21/h7-8,10H,3-6,9H2,1-2H3,(H,24,25) CH$LINK: CAS 82419-36-1 CH$LINK: INCHIKEY GSDSWSVVBLHKDQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002552; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Quinoline carboxylic acids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109044.txt b/BAFG/MSBNK-BAFG-CSL2311109044.txt index 09b4b203ab1..8a120a07e72 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109044.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109044.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1COC2=C3N1C=C(C(=O)C3=CC(=C2N4CCN(CC4)C)F)C(=O)O CH$IUPAC: InChI=1S/C18H20FN3O4/c1-10-9-26-17-14-11(16(23)12(18(24)25)8-22(10)14)7-13(19)15(17)21-5-3-20(2)4-6-21/h7-8,10H,3-6,9H2,1-2H3,(H,24,25) CH$LINK: CAS 82419-36-1 CH$LINK: INCHIKEY GSDSWSVVBLHKDQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002552; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Quinoline carboxylic acids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109045.txt b/BAFG/MSBNK-BAFG-CSL2311109045.txt index 02b31c47d31..41dfaf8e4e7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109045.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109045.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1COC2=C3N1C=C(C(=O)C3=CC(=C2N4CCN(CC4)C)F)C(=O)O CH$IUPAC: InChI=1S/C18H20FN3O4/c1-10-9-26-17-14-11(16(23)12(18(24)25)8-22(10)14)7-13(19)15(17)21-5-3-20(2)4-6-21/h7-8,10H,3-6,9H2,1-2H3,(H,24,25) CH$LINK: CAS 82419-36-1 CH$LINK: INCHIKEY GSDSWSVVBLHKDQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002552; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Quinoline carboxylic acids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109046.txt b/BAFG/MSBNK-BAFG-CSL2311109046.txt index e7072634935..c4c8087d15f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109046.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109046.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1COC2=C3N1C=C(C(=O)C3=CC(=C2N4CCN(CC4)C)F)C(=O)O CH$IUPAC: InChI=1S/C18H20FN3O4/c1-10-9-26-17-14-11(16(23)12(18(24)25)8-22(10)14)7-13(19)15(17)21-5-3-20(2)4-6-21/h7-8,10H,3-6,9H2,1-2H3,(H,24,25) CH$LINK: CAS 82419-36-1 CH$LINK: INCHIKEY GSDSWSVVBLHKDQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002552; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Quinoline carboxylic acids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109047.txt b/BAFG/MSBNK-BAFG-CSL2311109047.txt index 0a45dd4ffcd..97417ae821a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109047.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109047.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1COC2=C3N1C=C(C(=O)C3=CC(=C2N4CCN(CC4)C)F)C(=O)O CH$IUPAC: InChI=1S/C18H20FN3O4/c1-10-9-26-17-14-11(16(23)12(18(24)25)8-22(10)14)7-13(19)15(17)21-5-3-20(2)4-6-21/h7-8,10H,3-6,9H2,1-2H3,(H,24,25) CH$LINK: CAS 82419-36-1 CH$LINK: INCHIKEY GSDSWSVVBLHKDQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002552; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Quinoline carboxylic acids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109048.txt b/BAFG/MSBNK-BAFG-CSL2311109048.txt index eed07d09392..ee123f593d8 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109048.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109048.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1COC2=C3N1C=C(C(=O)C3=CC(=C2N4CCN(CC4)C)F)C(=O)O CH$IUPAC: InChI=1S/C18H20FN3O4/c1-10-9-26-17-14-11(16(23)12(18(24)25)8-22(10)14)7-13(19)15(17)21-5-3-20(2)4-6-21/h7-8,10H,3-6,9H2,1-2H3,(H,24,25) CH$LINK: CAS 82419-36-1 CH$LINK: INCHIKEY GSDSWSVVBLHKDQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002552; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Quinoline carboxylic acids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109049.txt b/BAFG/MSBNK-BAFG-CSL2311109049.txt index 4393f1cdd09..fed7f8a7b3d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109049.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109049.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1COC2=C3N1C=C(C(=O)C3=CC(=C2N4CCN(CC4)C)F)C(=O)O CH$IUPAC: InChI=1S/C18H20FN3O4/c1-10-9-26-17-14-11(16(23)12(18(24)25)8-22(10)14)7-13(19)15(17)21-5-3-20(2)4-6-21/h7-8,10H,3-6,9H2,1-2H3,(H,24,25) CH$LINK: CAS 82419-36-1 CH$LINK: INCHIKEY GSDSWSVVBLHKDQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002552; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Quinoline carboxylic acids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109050.txt b/BAFG/MSBNK-BAFG-CSL2311109050.txt index 13113eb0b7b..cb6d10d3dab 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109050.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109050.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1COC2=C3N1C=C(C(=O)C3=CC(=C2N4CCN(CC4)C)F)C(=O)O CH$IUPAC: InChI=1S/C18H20FN3O4/c1-10-9-26-17-14-11(16(23)12(18(24)25)8-22(10)14)7-13(19)15(17)21-5-3-20(2)4-6-21/h7-8,10H,3-6,9H2,1-2H3,(H,24,25) CH$LINK: CAS 82419-36-1 CH$LINK: INCHIKEY GSDSWSVVBLHKDQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002552; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Quinoline carboxylic acids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109051.txt b/BAFG/MSBNK-BAFG-CSL2311109051.txt index dc26e1a6680..1ed040f55ad 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109051.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109051.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1COC2=C3N1C=C(C(=O)C3=CC(=C2N4CCN(CC4)C)F)C(=O)O CH$IUPAC: InChI=1S/C18H20FN3O4/c1-10-9-26-17-14-11(16(23)12(18(24)25)8-22(10)14)7-13(19)15(17)21-5-3-20(2)4-6-21/h7-8,10H,3-6,9H2,1-2H3,(H,24,25) CH$LINK: CAS 82419-36-1 CH$LINK: INCHIKEY GSDSWSVVBLHKDQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002552; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Quinoline carboxylic acids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109052.txt b/BAFG/MSBNK-BAFG-CSL2311109052.txt index a2f7caf34c1..d72a3fa3700 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109052.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109052.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1COC2=C3N1C=C(C(=O)C3=CC(=C2N4CCN(CC4)C)F)C(=O)O CH$IUPAC: InChI=1S/C18H20FN3O4/c1-10-9-26-17-14-11(16(23)12(18(24)25)8-22(10)14)7-13(19)15(17)21-5-3-20(2)4-6-21/h7-8,10H,3-6,9H2,1-2H3,(H,24,25) CH$LINK: CAS 82419-36-1 CH$LINK: INCHIKEY GSDSWSVVBLHKDQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002552; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Quinoline carboxylic acids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109053.txt b/BAFG/MSBNK-BAFG-CSL2311109053.txt index f2de010eac7..eab77bb895d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109053.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109053.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1COC2=C3N1C=C(C(=O)C3=CC(=C2N4CCN(CC4)C)F)C(=O)O CH$IUPAC: InChI=1S/C18H20FN3O4/c1-10-9-26-17-14-11(16(23)12(18(24)25)8-22(10)14)7-13(19)15(17)21-5-3-20(2)4-6-21/h7-8,10H,3-6,9H2,1-2H3,(H,24,25) CH$LINK: CAS 82419-36-1 CH$LINK: INCHIKEY GSDSWSVVBLHKDQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002552; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Quinoline carboxylic acids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109054.txt b/BAFG/MSBNK-BAFG-CSL2311109054.txt index cb81acd411c..b8b2eda45b1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109054.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109054.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1COC2=C3N1C=C(C(=O)C3=CC(=C2N4CCN(CC4)C)F)C(=O)O CH$IUPAC: InChI=1S/C18H20FN3O4/c1-10-9-26-17-14-11(16(23)12(18(24)25)8-22(10)14)7-13(19)15(17)21-5-3-20(2)4-6-21/h7-8,10H,3-6,9H2,1-2H3,(H,24,25) CH$LINK: CAS 82419-36-1 CH$LINK: INCHIKEY GSDSWSVVBLHKDQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002552; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Quinoline carboxylic acids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109055.txt b/BAFG/MSBNK-BAFG-CSL2311109055.txt index 3c32080a749..eebbf600f1d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109055.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109055.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1COC2=C3N1C=C(C(=O)C3=CC(=C2N4CCN(CC4)C)F)C(=O)O CH$IUPAC: InChI=1S/C18H20FN3O4/c1-10-9-26-17-14-11(16(23)12(18(24)25)8-22(10)14)7-13(19)15(17)21-5-3-20(2)4-6-21/h7-8,10H,3-6,9H2,1-2H3,(H,24,25) CH$LINK: CAS 82419-36-1 CH$LINK: INCHIKEY GSDSWSVVBLHKDQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002552; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Quinoline carboxylic acids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109056.txt b/BAFG/MSBNK-BAFG-CSL2311109056.txt index 2015a6fdd85..74a3b54e753 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109056.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109056.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1COC2=C3N1C=C(C(=O)C3=CC(=C2N4CCN(CC4)C)F)C(=O)O CH$IUPAC: InChI=1S/C18H20FN3O4/c1-10-9-26-17-14-11(16(23)12(18(24)25)8-22(10)14)7-13(19)15(17)21-5-3-20(2)4-6-21/h7-8,10H,3-6,9H2,1-2H3,(H,24,25) CH$LINK: CAS 82419-36-1 CH$LINK: INCHIKEY GSDSWSVVBLHKDQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002552; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Quinoline carboxylic acids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109057.txt b/BAFG/MSBNK-BAFG-CSL2311109057.txt index 1125a397e91..5be2289016a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109057.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109057.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1COC2=C3N1C=C(C(=O)C3=CC(=C2N4CCN(CC4)C)F)C(=O)O CH$IUPAC: InChI=1S/C18H20FN3O4/c1-10-9-26-17-14-11(16(23)12(18(24)25)8-22(10)14)7-13(19)15(17)21-5-3-20(2)4-6-21/h7-8,10H,3-6,9H2,1-2H3,(H,24,25) CH$LINK: CAS 82419-36-1 CH$LINK: INCHIKEY GSDSWSVVBLHKDQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002552; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Quinoline carboxylic acids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109058.txt b/BAFG/MSBNK-BAFG-CSL2311109058.txt index 9ca7c4c1575..1362f796045 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109058.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109058.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1COC2=C3N1C=C(C(=O)C3=CC(=C2N4CCN(CC4)C)F)C(=O)O CH$IUPAC: InChI=1S/C18H20FN3O4/c1-10-9-26-17-14-11(16(23)12(18(24)25)8-22(10)14)7-13(19)15(17)21-5-3-20(2)4-6-21/h7-8,10H,3-6,9H2,1-2H3,(H,24,25) CH$LINK: CAS 82419-36-1 CH$LINK: INCHIKEY GSDSWSVVBLHKDQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002552; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Quinoline carboxylic acids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109059.txt b/BAFG/MSBNK-BAFG-CSL2311109059.txt index 7ceb7e05233..7206fdac81b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109059.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109059.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C=C(C=C1)NC(=O)C2=CC=C(C=C2)CN3CCN(CC3)C)NC4=NC=CC(=N4)C5=CN=CC CH$IUPAC: InChI=1S/C29H31N7O/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34) CH$LINK: CAS 152459-95-5 CH$LINK: INCHIKEY KTUFNOKKBVMGRW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109060.txt b/BAFG/MSBNK-BAFG-CSL2311109060.txt index 1ddf74a0580..3b7461b5507 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109060.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109060.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C=C(C=C1)NC(=O)C2=CC=C(C=C2)CN3CCN(CC3)C)NC4=NC=CC(=N4)C5=CN=CC CH$IUPAC: InChI=1S/C29H31N7O/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34) CH$LINK: CAS 152459-95-5 CH$LINK: INCHIKEY KTUFNOKKBVMGRW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109061.txt b/BAFG/MSBNK-BAFG-CSL2311109061.txt index 9f75c12f9ff..a830b102a83 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109061.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109061.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C=C(C=C1)NC(=O)C2=CC=C(C=C2)CN3CCN(CC3)C)NC4=NC=CC(=N4)C5=CN=CC CH$IUPAC: InChI=1S/C29H31N7O/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34) CH$LINK: CAS 152459-95-5 CH$LINK: INCHIKEY KTUFNOKKBVMGRW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109062.txt b/BAFG/MSBNK-BAFG-CSL2311109062.txt index 26b146ae3eb..22d93fc9186 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109062.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109062.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C=C(C=C1)NC(=O)C2=CC=C(C=C2)CN3CCN(CC3)C)NC4=NC=CC(=N4)C5=CN=CC CH$IUPAC: InChI=1S/C29H31N7O/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34) CH$LINK: CAS 152459-95-5 CH$LINK: INCHIKEY KTUFNOKKBVMGRW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109063.txt b/BAFG/MSBNK-BAFG-CSL2311109063.txt index 1ff5c63c856..2e150fb5f6f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109063.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109063.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C=C(C=C1)NC(=O)C2=CC=C(C=C2)CN3CCN(CC3)C)NC4=NC=CC(=N4)C5=CN=CC CH$IUPAC: InChI=1S/C29H31N7O/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34) CH$LINK: CAS 152459-95-5 CH$LINK: INCHIKEY KTUFNOKKBVMGRW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109064.txt b/BAFG/MSBNK-BAFG-CSL2311109064.txt index 6e3506772eb..5cdceba6020 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109064.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109064.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C=C(C=C1)NC(=O)C2=CC=C(C=C2)CN3CCN(CC3)C)NC4=NC=CC(=N4)C5=CN=CC CH$IUPAC: InChI=1S/C29H31N7O/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34) CH$LINK: CAS 152459-95-5 CH$LINK: INCHIKEY KTUFNOKKBVMGRW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109065.txt b/BAFG/MSBNK-BAFG-CSL2311109065.txt index 55f71591dbd..95b0f5d073e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109065.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109065.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C=C(C=C1)NC(=O)C2=CC=C(C=C2)CN3CCN(CC3)C)NC4=NC=CC(=N4)C5=CN=CC CH$IUPAC: InChI=1S/C29H31N7O/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34) CH$LINK: CAS 152459-95-5 CH$LINK: INCHIKEY KTUFNOKKBVMGRW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109066.txt b/BAFG/MSBNK-BAFG-CSL2311109066.txt index cf906b5e900..4af7e6d96dc 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109066.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109066.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C=C(C=C1)NC(=O)C2=CC=C(C=C2)CN3CCN(CC3)C)NC4=NC=CC(=N4)C5=CN=CC CH$IUPAC: InChI=1S/C29H31N7O/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34) CH$LINK: CAS 152459-95-5 CH$LINK: INCHIKEY KTUFNOKKBVMGRW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109067.txt b/BAFG/MSBNK-BAFG-CSL2311109067.txt index 4900416c11b..d8e7474960b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109067.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109067.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C=C(C=C1)NC(=O)C2=CC=C(C=C2)CN3CCN(CC3)C)NC4=NC=CC(=N4)C5=CN=CC CH$IUPAC: InChI=1S/C29H31N7O/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34) CH$LINK: CAS 152459-95-5 CH$LINK: INCHIKEY KTUFNOKKBVMGRW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109068.txt b/BAFG/MSBNK-BAFG-CSL2311109068.txt index 60e0b7158df..c0ccc07212d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109068.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109068.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc2nc([nH]c2c1)[S](=O)Cc3ncc(C)c(OC)c3C CH$IUPAC: InChI=1S/C17H19N3O3S/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20) CH$LINK: CAS 73590-58-6 CH$LINK: INCHIKEY SUBDBMMJDZJVOS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001891; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; Sulfinylbenzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109069.txt b/BAFG/MSBNK-BAFG-CSL2311109069.txt index a2d755bfc46..282c96ab808 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109069.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109069.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc2nc([nH]c2c1)[S](=O)Cc3ncc(C)c(OC)c3C CH$IUPAC: InChI=1S/C17H19N3O3S/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20) CH$LINK: CAS 73590-58-6 CH$LINK: INCHIKEY SUBDBMMJDZJVOS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001891; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; Sulfinylbenzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109070.txt b/BAFG/MSBNK-BAFG-CSL2311109070.txt index d370f1c123a..ca05989bd1f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109070.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109070.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc2nc([nH]c2c1)[S](=O)Cc3ncc(C)c(OC)c3C CH$IUPAC: InChI=1S/C17H19N3O3S/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20) CH$LINK: CAS 73590-58-6 CH$LINK: INCHIKEY SUBDBMMJDZJVOS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001891; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; Sulfinylbenzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109071.txt b/BAFG/MSBNK-BAFG-CSL2311109071.txt index 3d7ea0ec790..088e135671e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109071.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109071.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc2nc([nH]c2c1)[S](=O)Cc3ncc(C)c(OC)c3C CH$IUPAC: InChI=1S/C17H19N3O3S/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20) CH$LINK: CAS 73590-58-6 CH$LINK: INCHIKEY SUBDBMMJDZJVOS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001891; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; Sulfinylbenzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109072.txt b/BAFG/MSBNK-BAFG-CSL2311109072.txt index b14b003c650..14c1a75c956 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109072.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109072.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc2nc([nH]c2c1)[S](=O)Cc3ncc(C)c(OC)c3C CH$IUPAC: InChI=1S/C17H19N3O3S/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20) CH$LINK: CAS 73590-58-6 CH$LINK: INCHIKEY SUBDBMMJDZJVOS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001891; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; Sulfinylbenzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109073.txt b/BAFG/MSBNK-BAFG-CSL2311109073.txt index ea45fa7cc30..650dafec739 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109073.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109073.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc2nc([nH]c2c1)[S](=O)Cc3ncc(C)c(OC)c3C CH$IUPAC: InChI=1S/C17H19N3O3S/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20) CH$LINK: CAS 73590-58-6 CH$LINK: INCHIKEY SUBDBMMJDZJVOS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001891; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; Sulfinylbenzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109074.txt b/BAFG/MSBNK-BAFG-CSL2311109074.txt index 8c941bc85f7..718b208b85f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109074.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109074.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc2nc([nH]c2c1)[S](=O)Cc3ncc(C)c(OC)c3C CH$IUPAC: InChI=1S/C17H19N3O3S/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20) CH$LINK: CAS 73590-58-6 CH$LINK: INCHIKEY SUBDBMMJDZJVOS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001891; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; Sulfinylbenzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109075.txt b/BAFG/MSBNK-BAFG-CSL2311109075.txt index 128e992a29d..dacc8d59c64 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109075.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109075.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc2nc([nH]c2c1)[S](=O)Cc3ncc(C)c(OC)c3C CH$IUPAC: InChI=1S/C17H19N3O3S/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20) CH$LINK: CAS 73590-58-6 CH$LINK: INCHIKEY SUBDBMMJDZJVOS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001891; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; Sulfinylbenzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109076.txt b/BAFG/MSBNK-BAFG-CSL2311109076.txt index 80b2410c377..ebf9e4765a1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109076.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109076.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc2nc([nH]c2c1)[S](=O)Cc3ncc(C)c(OC)c3C CH$IUPAC: InChI=1S/C17H19N3O3S/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20) CH$LINK: CAS 73590-58-6 CH$LINK: INCHIKEY SUBDBMMJDZJVOS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001891; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; Sulfinylbenzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109077.txt b/BAFG/MSBNK-BAFG-CSL2311109077.txt index d5c78ce10bc..4f19a887c7f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109077.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109077.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc2nc([nH]c2c1)[S](=O)Cc3ncc(C)c(OC)c3C CH$IUPAC: InChI=1S/C17H19N3O3S/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20) CH$LINK: CAS 73590-58-6 CH$LINK: INCHIKEY SUBDBMMJDZJVOS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001891; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; Sulfinylbenzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109078.txt b/BAFG/MSBNK-BAFG-CSL2311109078.txt index 65a73afbdff..aeb94398378 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109078.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109078.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc2nc([nH]c2c1)[S](=O)Cc3ncc(C)c(OC)c3C CH$IUPAC: InChI=1S/C17H19N3O3S/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20) CH$LINK: CAS 73590-58-6 CH$LINK: INCHIKEY SUBDBMMJDZJVOS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001891; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; Sulfinylbenzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109079.txt b/BAFG/MSBNK-BAFG-CSL2311109079.txt index 469dbae4f45..82c23f7cbc6 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109079.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109079.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc2nc([nH]c2c1)[S](=O)Cc3ncc(C)c(OC)c3C CH$IUPAC: InChI=1S/C17H19N3O3S/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20) CH$LINK: CAS 73590-58-6 CH$LINK: INCHIKEY SUBDBMMJDZJVOS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001891; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; Sulfinylbenzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109080.txt b/BAFG/MSBNK-BAFG-CSL2311109080.txt index 714da47bb5a..87b486c38c8 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109080.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109080.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc2nc([nH]c2c1)[S](=O)Cc3ncc(C)c(OC)c3C CH$IUPAC: InChI=1S/C17H19N3O3S/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20) CH$LINK: CAS 73590-58-6 CH$LINK: INCHIKEY SUBDBMMJDZJVOS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001891; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; Sulfinylbenzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109081.txt b/BAFG/MSBNK-BAFG-CSL2311109081.txt index 8360c95a60d..db872491d56 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109081.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109081.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc2nc([nH]c2c1)[S](=O)Cc3ncc(C)c(OC)c3C CH$IUPAC: InChI=1S/C17H19N3O3S/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20) CH$LINK: CAS 73590-58-6 CH$LINK: INCHIKEY SUBDBMMJDZJVOS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001891; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; Sulfinylbenzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109082.txt b/BAFG/MSBNK-BAFG-CSL2311109082.txt index 3bc42aa26e3..d42927f1cfe 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109082.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109082.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc2nc([nH]c2c1)[S](=O)Cc3ncc(C)c(OC)c3C CH$IUPAC: InChI=1S/C17H19N3O3S/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20) CH$LINK: CAS 73590-58-6 CH$LINK: INCHIKEY SUBDBMMJDZJVOS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001891; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; Sulfinylbenzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109083.txt b/BAFG/MSBNK-BAFG-CSL2311109083.txt index 128070642c1..1f3abacdfd3 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109083.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109083.txt @@ -15,6 +15,7 @@ CH$SMILES: COc1ccc2nc([nH]c2c1)[S](=O)Cc3ncc(C)c(OC)c3C CH$IUPAC: InChI=1S/C17H19N3O3S/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20) CH$LINK: CAS 73590-58-6 CH$LINK: INCHIKEY SUBDBMMJDZJVOS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001891; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; Sulfinylbenzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109084.txt b/BAFG/MSBNK-BAFG-CSL2311109084.txt index afee077d613..e8080d3eefe 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109084.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109084.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN1C=C(C(=O)C2=CC(=C(C=C21)N3CCNCC3)F)C(=O)O CH$IUPAC: InChI=1S/C16H18FN3O3/c1-2-19-9-11(16(22)23)15(21)10-7-12(17)14(8-13(10)19)20-5-3-18-4-6-20/h7-9,18H,2-6H2,1H3,(H,22,23) CH$LINK: CAS 70458-96-7 CH$LINK: INCHIKEY OGJPXUAPXNRGGI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002552; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Quinoline carboxylic acids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109085.txt b/BAFG/MSBNK-BAFG-CSL2311109085.txt index 2481d57e896..a7fe9de2993 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109085.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109085.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN1C=C(C(=O)C2=CC(=C(C=C21)N3CCNCC3)F)C(=O)O CH$IUPAC: InChI=1S/C16H18FN3O3/c1-2-19-9-11(16(22)23)15(21)10-7-12(17)14(8-13(10)19)20-5-3-18-4-6-20/h7-9,18H,2-6H2,1H3,(H,22,23) CH$LINK: CAS 70458-96-7 CH$LINK: INCHIKEY OGJPXUAPXNRGGI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002552; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Quinoline carboxylic acids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109086.txt b/BAFG/MSBNK-BAFG-CSL2311109086.txt index fb839272afa..12eeb6e3009 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109086.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109086.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN1C=C(C(=O)C2=CC(=C(C=C21)N3CCNCC3)F)C(=O)O CH$IUPAC: InChI=1S/C16H18FN3O3/c1-2-19-9-11(16(22)23)15(21)10-7-12(17)14(8-13(10)19)20-5-3-18-4-6-20/h7-9,18H,2-6H2,1H3,(H,22,23) CH$LINK: CAS 70458-96-7 CH$LINK: INCHIKEY OGJPXUAPXNRGGI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002552; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Quinoline carboxylic acids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109087.txt b/BAFG/MSBNK-BAFG-CSL2311109087.txt index e60fe1653de..c86cb67accc 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109087.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109087.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN1C=C(C(=O)C2=CC(=C(C=C21)N3CCNCC3)F)C(=O)O CH$IUPAC: InChI=1S/C16H18FN3O3/c1-2-19-9-11(16(22)23)15(21)10-7-12(17)14(8-13(10)19)20-5-3-18-4-6-20/h7-9,18H,2-6H2,1H3,(H,22,23) CH$LINK: CAS 70458-96-7 CH$LINK: INCHIKEY OGJPXUAPXNRGGI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002552; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Quinoline carboxylic acids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109088.txt b/BAFG/MSBNK-BAFG-CSL2311109088.txt index 6222e9e520f..6770d4a5ef5 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109088.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109088.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN1C=C(C(=O)C2=CC(=C(C=C21)N3CCNCC3)F)C(=O)O CH$IUPAC: InChI=1S/C16H18FN3O3/c1-2-19-9-11(16(22)23)15(21)10-7-12(17)14(8-13(10)19)20-5-3-18-4-6-20/h7-9,18H,2-6H2,1H3,(H,22,23) CH$LINK: CAS 70458-96-7 CH$LINK: INCHIKEY OGJPXUAPXNRGGI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002552; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Quinoline carboxylic acids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109089.txt b/BAFG/MSBNK-BAFG-CSL2311109089.txt index d213a0c66d1..643bd5b74a3 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109089.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109089.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN1C=C(C(=O)C2=CC(=C(C=C21)N3CCNCC3)F)C(=O)O CH$IUPAC: InChI=1S/C16H18FN3O3/c1-2-19-9-11(16(22)23)15(21)10-7-12(17)14(8-13(10)19)20-5-3-18-4-6-20/h7-9,18H,2-6H2,1H3,(H,22,23) CH$LINK: CAS 70458-96-7 CH$LINK: INCHIKEY OGJPXUAPXNRGGI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002552; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Quinoline carboxylic acids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109090.txt b/BAFG/MSBNK-BAFG-CSL2311109090.txt index a5cd3297037..7b1a922f693 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109090.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109090.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN1C=C(C(=O)C2=CC(=C(C=C21)N3CCNCC3)F)C(=O)O CH$IUPAC: InChI=1S/C16H18FN3O3/c1-2-19-9-11(16(22)23)15(21)10-7-12(17)14(8-13(10)19)20-5-3-18-4-6-20/h7-9,18H,2-6H2,1H3,(H,22,23) CH$LINK: CAS 70458-96-7 CH$LINK: INCHIKEY OGJPXUAPXNRGGI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002552; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Quinoline carboxylic acids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109091.txt b/BAFG/MSBNK-BAFG-CSL2311109091.txt index 70b2b3eb9a1..83afd4157c5 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109091.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109091.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN1C=C(C(=O)C2=CC(=C(C=C21)N3CCNCC3)F)C(=O)O CH$IUPAC: InChI=1S/C16H18FN3O3/c1-2-19-9-11(16(22)23)15(21)10-7-12(17)14(8-13(10)19)20-5-3-18-4-6-20/h7-9,18H,2-6H2,1H3,(H,22,23) CH$LINK: CAS 70458-96-7 CH$LINK: INCHIKEY OGJPXUAPXNRGGI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002552; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Quinoline carboxylic acids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109092.txt b/BAFG/MSBNK-BAFG-CSL2311109092.txt index 4db14f4d5e4..cce08ff2042 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109092.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109092.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN1C=C(C(=O)C2=CC(=C(C=C21)N3CCNCC3)F)C(=O)O CH$IUPAC: InChI=1S/C16H18FN3O3/c1-2-19-9-11(16(22)23)15(21)10-7-12(17)14(8-13(10)19)20-5-3-18-4-6-20/h7-9,18H,2-6H2,1H3,(H,22,23) CH$LINK: CAS 70458-96-7 CH$LINK: INCHIKEY OGJPXUAPXNRGGI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002552; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Quinoline carboxylic acids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109093.txt b/BAFG/MSBNK-BAFG-CSL2311109093.txt index 53b04fbd115..4c9a302c025 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109093.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109093.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN1C=C(C(=O)C2=CC(=C(C=C21)N3CCNCC3)F)C(=O)O CH$IUPAC: InChI=1S/C16H18FN3O3/c1-2-19-9-11(16(22)23)15(21)10-7-12(17)14(8-13(10)19)20-5-3-18-4-6-20/h7-9,18H,2-6H2,1H3,(H,22,23) CH$LINK: CAS 70458-96-7 CH$LINK: INCHIKEY OGJPXUAPXNRGGI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002552; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Quinoline carboxylic acids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109094.txt b/BAFG/MSBNK-BAFG-CSL2311109094.txt index c0993e25ed9..fa08e6a8198 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109094.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109094.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN1C=C(C(=O)C2=CC(=C(C=C21)N3CCNCC3)F)C(=O)O CH$IUPAC: InChI=1S/C16H18FN3O3/c1-2-19-9-11(16(22)23)15(21)10-7-12(17)14(8-13(10)19)20-5-3-18-4-6-20/h7-9,18H,2-6H2,1H3,(H,22,23) CH$LINK: CAS 70458-96-7 CH$LINK: INCHIKEY OGJPXUAPXNRGGI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002552; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Quinoline carboxylic acids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109095.txt b/BAFG/MSBNK-BAFG-CSL2311109095.txt index 6ec0266a75a..ca566e749a1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109095.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109095.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN1C=C(C(=O)C2=CC(=C(C=C21)N3CCNCC3)F)C(=O)O CH$IUPAC: InChI=1S/C16H18FN3O3/c1-2-19-9-11(16(22)23)15(21)10-7-12(17)14(8-13(10)19)20-5-3-18-4-6-20/h7-9,18H,2-6H2,1H3,(H,22,23) CH$LINK: CAS 70458-96-7 CH$LINK: INCHIKEY OGJPXUAPXNRGGI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002552; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Quinoline carboxylic acids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109096.txt b/BAFG/MSBNK-BAFG-CSL2311109096.txt index 200c967f4ef..75b1c9e002d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109096.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109096.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN1C=C(C(=O)C2=CC(=C(C=C21)N3CCNCC3)F)C(=O)O CH$IUPAC: InChI=1S/C16H18FN3O3/c1-2-19-9-11(16(22)23)15(21)10-7-12(17)14(8-13(10)19)20-5-3-18-4-6-20/h7-9,18H,2-6H2,1H3,(H,22,23) CH$LINK: CAS 70458-96-7 CH$LINK: INCHIKEY OGJPXUAPXNRGGI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002552; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Quinoline carboxylic acids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109097.txt b/BAFG/MSBNK-BAFG-CSL2311109097.txt index 729936e008f..ff6e3cf7044 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109097.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109097.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN1C=C(C(=O)C2=CC(=C(C=C21)N3CCNCC3)F)C(=O)O CH$IUPAC: InChI=1S/C16H18FN3O3/c1-2-19-9-11(16(22)23)15(21)10-7-12(17)14(8-13(10)19)20-5-3-18-4-6-20/h7-9,18H,2-6H2,1H3,(H,22,23) CH$LINK: CAS 70458-96-7 CH$LINK: INCHIKEY OGJPXUAPXNRGGI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002552; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Quinoline carboxylic acids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109098.txt b/BAFG/MSBNK-BAFG-CSL2311109098.txt index 20bb46cce93..06ca4525d3c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109098.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109098.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN1C=C(C(=O)C2=CC(=C(C=C21)N3CCNCC3)F)C(=O)O CH$IUPAC: InChI=1S/C16H18FN3O3/c1-2-19-9-11(16(22)23)15(21)10-7-12(17)14(8-13(10)19)20-5-3-18-4-6-20/h7-9,18H,2-6H2,1H3,(H,22,23) CH$LINK: CAS 70458-96-7 CH$LINK: INCHIKEY OGJPXUAPXNRGGI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002552; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Quinoline carboxylic acids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109099.txt b/BAFG/MSBNK-BAFG-CSL2311109099.txt index 8fdde49b592..2fb1b342f98 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109099.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109099.txt @@ -15,6 +15,7 @@ CH$SMILES: CCN1C=C(C(=O)C2=CC(=C(C=C21)N3CCNCC3)F)C(=O)O CH$IUPAC: InChI=1S/C16H18FN3O3/c1-2-19-9-11(16(22)23)15(21)10-7-12(17)14(8-13(10)19)20-5-3-18-4-6-20/h7-9,18H,2-6H2,1H3,(H,22,23) CH$LINK: CAS 70458-96-7 CH$LINK: INCHIKEY OGJPXUAPXNRGGI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002552; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Quinoline carboxylic acids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109100.txt b/BAFG/MSBNK-BAFG-CSL2311109100.txt index 59fc2613445..4bf00d461b2 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109100.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109100.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)NC1=CC(=CC(=C1)C(=O)O)NC(=O)C CH$IUPAC: InChI=1S/C11H12N2O4/c1-6(14)12-9-3-8(11(16)17)4-10(5-9)13-7(2)15/h3-5H,1-2H3,(H,12,14)(H,13,15)(H,16,17) CH$LINK: CAS 7743-39-7 CH$LINK: INCHIKEY GEDTXYBZWNEYAB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109101.txt b/BAFG/MSBNK-BAFG-CSL2311109101.txt index 1e1d522da7b..c21134a39a6 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109101.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109101.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)NC1=CC(=CC(=C1)C(=O)O)NC(=O)C CH$IUPAC: InChI=1S/C11H12N2O4/c1-6(14)12-9-3-8(11(16)17)4-10(5-9)13-7(2)15/h3-5H,1-2H3,(H,12,14)(H,13,15)(H,16,17) CH$LINK: CAS 7743-39-7 CH$LINK: INCHIKEY GEDTXYBZWNEYAB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109102.txt b/BAFG/MSBNK-BAFG-CSL2311109102.txt index b3718628e4e..1bb98c5048e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109102.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109102.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)NC1=CC(=CC(=C1)C(=O)O)NC(=O)C CH$IUPAC: InChI=1S/C11H12N2O4/c1-6(14)12-9-3-8(11(16)17)4-10(5-9)13-7(2)15/h3-5H,1-2H3,(H,12,14)(H,13,15)(H,16,17) CH$LINK: CAS 7743-39-7 CH$LINK: INCHIKEY GEDTXYBZWNEYAB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109103.txt b/BAFG/MSBNK-BAFG-CSL2311109103.txt index e46969f87f4..d76c6edd8ae 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109103.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109103.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)NC1=CC(=CC(=C1)C(=O)O)NC(=O)C CH$IUPAC: InChI=1S/C11H12N2O4/c1-6(14)12-9-3-8(11(16)17)4-10(5-9)13-7(2)15/h3-5H,1-2H3,(H,12,14)(H,13,15)(H,16,17) CH$LINK: CAS 7743-39-7 CH$LINK: INCHIKEY GEDTXYBZWNEYAB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109104.txt b/BAFG/MSBNK-BAFG-CSL2311109104.txt index fbfbdc85059..0f006775b26 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109104.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109104.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)NC1=CC(=CC(=C1)C(=O)O)NC(=O)C CH$IUPAC: InChI=1S/C11H12N2O4/c1-6(14)12-9-3-8(11(16)17)4-10(5-9)13-7(2)15/h3-5H,1-2H3,(H,12,14)(H,13,15)(H,16,17) CH$LINK: CAS 7743-39-7 CH$LINK: INCHIKEY GEDTXYBZWNEYAB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109105.txt b/BAFG/MSBNK-BAFG-CSL2311109105.txt index 5db3cfb7a64..80c98619558 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109105.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109105.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)NC1=CC(=CC(=C1)C(=O)O)NC(=O)C CH$IUPAC: InChI=1S/C11H12N2O4/c1-6(14)12-9-3-8(11(16)17)4-10(5-9)13-7(2)15/h3-5H,1-2H3,(H,12,14)(H,13,15)(H,16,17) CH$LINK: CAS 7743-39-7 CH$LINK: INCHIKEY GEDTXYBZWNEYAB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109106.txt b/BAFG/MSBNK-BAFG-CSL2311109106.txt index 13a0261b766..6a1837c1ec9 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109106.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109106.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)NC1=CC(=CC(=C1)C(=O)O)NC(=O)C CH$IUPAC: InChI=1S/C11H12N2O4/c1-6(14)12-9-3-8(11(16)17)4-10(5-9)13-7(2)15/h3-5H,1-2H3,(H,12,14)(H,13,15)(H,16,17) CH$LINK: CAS 7743-39-7 CH$LINK: INCHIKEY GEDTXYBZWNEYAB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109107.txt b/BAFG/MSBNK-BAFG-CSL2311109107.txt index 51364f58970..2548b88e6c4 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109107.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109107.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)NC1=CC(=CC(=C1)C(=O)O)NC(=O)C CH$IUPAC: InChI=1S/C11H12N2O4/c1-6(14)12-9-3-8(11(16)17)4-10(5-9)13-7(2)15/h3-5H,1-2H3,(H,12,14)(H,13,15)(H,16,17) CH$LINK: CAS 7743-39-7 CH$LINK: INCHIKEY GEDTXYBZWNEYAB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109108.txt b/BAFG/MSBNK-BAFG-CSL2311109108.txt index 8ad98ecaf9c..6cbc87291d5 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109108.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109108.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)NC1=CC(=CC(=C1)C(=O)O)NC(=O)C CH$IUPAC: InChI=1S/C11H12N2O4/c1-6(14)12-9-3-8(11(16)17)4-10(5-9)13-7(2)15/h3-5H,1-2H3,(H,12,14)(H,13,15)(H,16,17) CH$LINK: CAS 7743-39-7 CH$LINK: INCHIKEY GEDTXYBZWNEYAB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109109.txt b/BAFG/MSBNK-BAFG-CSL2311109109.txt index 396ddf249b0..16797c34bac 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109109.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109109.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)NC1=CC(=CC(=C1)C(=O)O)NC(=O)C CH$IUPAC: InChI=1S/C11H12N2O4/c1-6(14)12-9-3-8(11(16)17)4-10(5-9)13-7(2)15/h3-5H,1-2H3,(H,12,14)(H,13,15)(H,16,17) CH$LINK: CAS 7743-39-7 CH$LINK: INCHIKEY GEDTXYBZWNEYAB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109110.txt b/BAFG/MSBNK-BAFG-CSL2311109110.txt index 1cfc7750525..968ba4f5858 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109110.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109110.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)NC1=CC(=CC(=C1)C(=O)O)NC(=O)C CH$IUPAC: InChI=1S/C11H12N2O4/c1-6(14)12-9-3-8(11(16)17)4-10(5-9)13-7(2)15/h3-5H,1-2H3,(H,12,14)(H,13,15)(H,16,17) CH$LINK: CAS 7743-39-7 CH$LINK: INCHIKEY GEDTXYBZWNEYAB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109111.txt b/BAFG/MSBNK-BAFG-CSL2311109111.txt index 62b581c559d..f59aa51e715 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109111.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109111.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)NC1=CC(=CC(=C1)C(=O)O)NC(=O)C CH$IUPAC: InChI=1S/C11H12N2O4/c1-6(14)12-9-3-8(11(16)17)4-10(5-9)13-7(2)15/h3-5H,1-2H3,(H,12,14)(H,13,15)(H,16,17) CH$LINK: CAS 7743-39-7 CH$LINK: INCHIKEY GEDTXYBZWNEYAB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109112.txt b/BAFG/MSBNK-BAFG-CSL2311109112.txt index e50b2bc04ec..80ee346c988 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109112.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109112.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=O)NC1=CC(=CC(=C1)C(=O)O)NC(=O)C CH$IUPAC: InChI=1S/C11H12N2O4/c1-6(14)12-9-3-8(11(16)17)4-10(5-9)13-7(2)15/h3-5H,1-2H3,(H,12,14)(H,13,15)(H,16,17) CH$LINK: CAS 7743-39-7 CH$LINK: INCHIKEY GEDTXYBZWNEYAB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109113.txt b/BAFG/MSBNK-BAFG-CSL2311109113.txt index 639ebf7e2a8..4279fc81d2b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109113.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109113.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=NC2=C(N1C3C(C(C(O3)CO)O)O)NC(=O)NC2=O CH$IUPAC: InChI=1S/C10H12N4O6/c15-1-3-5(16)6(17)9(20-3)14-2-11-4-7(14)12-10(19)13-8(4)18/h2-3,5-6,9,15-17H,1H2,(H2,12,13,18,19) CH$LINK: CAS 146-80-5 CH$LINK: INCHIKEY UBORTCNDUKBEOP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000479; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109114.txt b/BAFG/MSBNK-BAFG-CSL2311109114.txt index b09080cd3dd..9d574a6a940 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109114.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109114.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=NC2=C(N1C3C(C(C(O3)CO)O)O)NC(=O)NC2=O CH$IUPAC: InChI=1S/C10H12N4O6/c15-1-3-5(16)6(17)9(20-3)14-2-11-4-7(14)12-10(19)13-8(4)18/h2-3,5-6,9,15-17H,1H2,(H2,12,13,18,19) CH$LINK: CAS 146-80-5 CH$LINK: INCHIKEY UBORTCNDUKBEOP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000479; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109115.txt b/BAFG/MSBNK-BAFG-CSL2311109115.txt index 687d238a694..e8d4cce163b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109115.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109115.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=NC2=C(N1C3C(C(C(O3)CO)O)O)NC(=O)NC2=O CH$IUPAC: InChI=1S/C10H12N4O6/c15-1-3-5(16)6(17)9(20-3)14-2-11-4-7(14)12-10(19)13-8(4)18/h2-3,5-6,9,15-17H,1H2,(H2,12,13,18,19) CH$LINK: CAS 146-80-5 CH$LINK: INCHIKEY UBORTCNDUKBEOP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000479; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109116.txt b/BAFG/MSBNK-BAFG-CSL2311109116.txt index fb762170d75..0016cde7939 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109116.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109116.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=NC2=C(N1C3C(C(C(O3)CO)O)O)NC(=O)NC2=O CH$IUPAC: InChI=1S/C10H12N4O6/c15-1-3-5(16)6(17)9(20-3)14-2-11-4-7(14)12-10(19)13-8(4)18/h2-3,5-6,9,15-17H,1H2,(H2,12,13,18,19) CH$LINK: CAS 146-80-5 CH$LINK: INCHIKEY UBORTCNDUKBEOP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000479; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109117.txt b/BAFG/MSBNK-BAFG-CSL2311109117.txt index 24175430141..88e25e80e68 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109117.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109117.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=NC2=C(N1C3C(C(C(O3)CO)O)O)NC(=O)NC2=O CH$IUPAC: InChI=1S/C10H12N4O6/c15-1-3-5(16)6(17)9(20-3)14-2-11-4-7(14)12-10(19)13-8(4)18/h2-3,5-6,9,15-17H,1H2,(H2,12,13,18,19) CH$LINK: CAS 146-80-5 CH$LINK: INCHIKEY UBORTCNDUKBEOP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000479; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109118.txt b/BAFG/MSBNK-BAFG-CSL2311109118.txt index fb12cc2a56d..84beb883a7b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109118.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109118.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=NC2=C(N1C3C(C(C(O3)CO)O)O)NC(=O)NC2=O CH$IUPAC: InChI=1S/C10H12N4O6/c15-1-3-5(16)6(17)9(20-3)14-2-11-4-7(14)12-10(19)13-8(4)18/h2-3,5-6,9,15-17H,1H2,(H2,12,13,18,19) CH$LINK: CAS 146-80-5 CH$LINK: INCHIKEY UBORTCNDUKBEOP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000479; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109119.txt b/BAFG/MSBNK-BAFG-CSL2311109119.txt index 38188b1d50f..83f41255298 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109119.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109119.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=NC2=C(N1C3C(C(C(O3)CO)O)O)NC(=O)NC2=O CH$IUPAC: InChI=1S/C10H12N4O6/c15-1-3-5(16)6(17)9(20-3)14-2-11-4-7(14)12-10(19)13-8(4)18/h2-3,5-6,9,15-17H,1H2,(H2,12,13,18,19) CH$LINK: CAS 146-80-5 CH$LINK: INCHIKEY UBORTCNDUKBEOP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000479; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109120.txt b/BAFG/MSBNK-BAFG-CSL2311109120.txt index 183b9d927a2..19c9dd28f88 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109120.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109120.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=NC2=C(N1C3C(C(C(O3)CO)O)O)NC(=O)NC2=O CH$IUPAC: InChI=1S/C10H12N4O6/c15-1-3-5(16)6(17)9(20-3)14-2-11-4-7(14)12-10(19)13-8(4)18/h2-3,5-6,9,15-17H,1H2,(H2,12,13,18,19) CH$LINK: CAS 146-80-5 CH$LINK: INCHIKEY UBORTCNDUKBEOP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000479; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109121.txt b/BAFG/MSBNK-BAFG-CSL2311109121.txt index 9752fd5951d..3bf83fee80d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109121.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109121.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C CH$IUPAC: InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15-,16-,17-,19-,20-,21-,22-/m0/s1 CH$LINK: CAS 378-44-9 CH$LINK: INCHIKEY UREBDLICKHMUKA-DVTGEIKXSA-N +CH$LINK: ChemOnt CHEMONTID:0001295; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Hydroxysteroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109122.txt b/BAFG/MSBNK-BAFG-CSL2311109122.txt index f7632ee9c42..e3737c2761d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109122.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109122.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C CH$IUPAC: InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15-,16-,17-,19-,20-,21-,22-/m0/s1 CH$LINK: CAS 378-44-9 CH$LINK: INCHIKEY UREBDLICKHMUKA-DVTGEIKXSA-N +CH$LINK: ChemOnt CHEMONTID:0001295; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Hydroxysteroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109123.txt b/BAFG/MSBNK-BAFG-CSL2311109123.txt index f6b20250df1..04714e653e6 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109123.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109123.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C CH$IUPAC: InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15-,16-,17-,19-,20-,21-,22-/m0/s1 CH$LINK: CAS 378-44-9 CH$LINK: INCHIKEY UREBDLICKHMUKA-DVTGEIKXSA-N +CH$LINK: ChemOnt CHEMONTID:0001295; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Hydroxysteroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109124.txt b/BAFG/MSBNK-BAFG-CSL2311109124.txt index 8169d778759..dc01d267e9c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109124.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109124.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C CH$IUPAC: InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15-,16-,17-,19-,20-,21-,22-/m0/s1 CH$LINK: CAS 378-44-9 CH$LINK: INCHIKEY UREBDLICKHMUKA-DVTGEIKXSA-N +CH$LINK: ChemOnt CHEMONTID:0001295; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Hydroxysteroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109125.txt b/BAFG/MSBNK-BAFG-CSL2311109125.txt index 740e7f8b8dd..53cc8d2e8b9 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109125.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109125.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C CH$IUPAC: InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15-,16-,17-,19-,20-,21-,22-/m0/s1 CH$LINK: CAS 378-44-9 CH$LINK: INCHIKEY UREBDLICKHMUKA-DVTGEIKXSA-N +CH$LINK: ChemOnt CHEMONTID:0001295; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Hydroxysteroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109126.txt b/BAFG/MSBNK-BAFG-CSL2311109126.txt index d81ce0d7495..6a3906711c7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109126.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109126.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C CH$IUPAC: InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15-,16-,17-,19-,20-,21-,22-/m0/s1 CH$LINK: CAS 378-44-9 CH$LINK: INCHIKEY UREBDLICKHMUKA-DVTGEIKXSA-N +CH$LINK: ChemOnt CHEMONTID:0001295; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Hydroxysteroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109127.txt b/BAFG/MSBNK-BAFG-CSL2311109127.txt index 1a5efde457c..c8d1649cf4c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109127.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109127.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C CH$IUPAC: InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15-,16-,17-,19-,20-,21-,22-/m0/s1 CH$LINK: CAS 378-44-9 CH$LINK: INCHIKEY UREBDLICKHMUKA-DVTGEIKXSA-N +CH$LINK: ChemOnt CHEMONTID:0001295; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Hydroxysteroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109128.txt b/BAFG/MSBNK-BAFG-CSL2311109128.txt index 2edbe293129..6857214d786 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109128.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109128.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C CH$IUPAC: InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15-,16-,17-,19-,20-,21-,22-/m0/s1 CH$LINK: CAS 378-44-9 CH$LINK: INCHIKEY UREBDLICKHMUKA-DVTGEIKXSA-N +CH$LINK: ChemOnt CHEMONTID:0001295; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Hydroxysteroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109129.txt b/BAFG/MSBNK-BAFG-CSL2311109129.txt index 5a5c2566899..8cbf53d77ab 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109129.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109129.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C CH$IUPAC: InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15-,16-,17-,19-,20-,21-,22-/m0/s1 CH$LINK: CAS 378-44-9 CH$LINK: INCHIKEY UREBDLICKHMUKA-DVTGEIKXSA-N +CH$LINK: ChemOnt CHEMONTID:0001295; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Hydroxysteroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109130.txt b/BAFG/MSBNK-BAFG-CSL2311109130.txt index 5406e575043..dd224b447f8 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109130.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109130.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C CH$IUPAC: InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15-,16-,17-,19-,20-,21-,22-/m0/s1 CH$LINK: CAS 378-44-9 CH$LINK: INCHIKEY UREBDLICKHMUKA-DVTGEIKXSA-N +CH$LINK: ChemOnt CHEMONTID:0001295; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Hydroxysteroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109131.txt b/BAFG/MSBNK-BAFG-CSL2311109131.txt index 1b12743e50d..f4d02d71af6 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109131.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109131.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C CH$IUPAC: InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15-,16-,17-,19-,20-,21-,22-/m0/s1 CH$LINK: CAS 378-44-9 CH$LINK: INCHIKEY UREBDLICKHMUKA-DVTGEIKXSA-N +CH$LINK: ChemOnt CHEMONTID:0001295; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Hydroxysteroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109132.txt b/BAFG/MSBNK-BAFG-CSL2311109132.txt index df4f0581dfc..67c57473662 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109132.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109132.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C CH$IUPAC: InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15-,16-,17-,19-,20-,21-,22-/m0/s1 CH$LINK: CAS 378-44-9 CH$LINK: INCHIKEY UREBDLICKHMUKA-DVTGEIKXSA-N +CH$LINK: ChemOnt CHEMONTID:0001295; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Hydroxysteroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109133.txt b/BAFG/MSBNK-BAFG-CSL2311109133.txt index 691a3163219..36c574838b7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109133.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109133.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C CH$IUPAC: InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15-,16-,17-,19-,20-,21-,22-/m0/s1 CH$LINK: CAS 378-44-9 CH$LINK: INCHIKEY UREBDLICKHMUKA-DVTGEIKXSA-N +CH$LINK: ChemOnt CHEMONTID:0001295; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Hydroxysteroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109134.txt b/BAFG/MSBNK-BAFG-CSL2311109134.txt index 1b1643b2715..7539ddcdf32 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109134.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109134.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C CH$IUPAC: InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15-,16-,17-,19-,20-,21-,22-/m0/s1 CH$LINK: CAS 378-44-9 CH$LINK: INCHIKEY UREBDLICKHMUKA-DVTGEIKXSA-N +CH$LINK: ChemOnt CHEMONTID:0001295; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Hydroxysteroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109135.txt b/BAFG/MSBNK-BAFG-CSL2311109135.txt index 68846649835..e491ba38a8a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109135.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109135.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C CH$IUPAC: InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15-,16-,17-,19-,20-,21-,22-/m0/s1 CH$LINK: CAS 378-44-9 CH$LINK: INCHIKEY UREBDLICKHMUKA-DVTGEIKXSA-N +CH$LINK: ChemOnt CHEMONTID:0001295; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Hydroxysteroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109136.txt b/BAFG/MSBNK-BAFG-CSL2311109136.txt index 14514818497..8a6b6fe4deb 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109136.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109136.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C CH$IUPAC: InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15-,16-,17-,19-,20-,21-,22-/m0/s1 CH$LINK: CAS 378-44-9 CH$LINK: INCHIKEY UREBDLICKHMUKA-DVTGEIKXSA-N +CH$LINK: ChemOnt CHEMONTID:0001295; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Hydroxysteroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109137.txt b/BAFG/MSBNK-BAFG-CSL2311109137.txt index b2cbdf934dd..469e4ca1968 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109137.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109137.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CN=C(N=C1)NS(=O)(=O)C2=CC=C(C=C2)N CH$IUPAC: InChI=1S/C10H10N4O2S/c11-8-2-4-9(5-3-8)17(15,16)14-10-12-6-1-7-13-10/h1-7H,11H2,(H,12,13,14) CH$LINK: CAS 68-35-9 CH$LINK: INCHIKEY SEEPANYCNGTZFQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109138.txt b/BAFG/MSBNK-BAFG-CSL2311109138.txt index b02662a6656..3d9a9d34910 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109138.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109138.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CN=C(N=C1)NS(=O)(=O)C2=CC=C(C=C2)N CH$IUPAC: InChI=1S/C10H10N4O2S/c11-8-2-4-9(5-3-8)17(15,16)14-10-12-6-1-7-13-10/h1-7H,11H2,(H,12,13,14) CH$LINK: CAS 68-35-9 CH$LINK: INCHIKEY SEEPANYCNGTZFQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109139.txt b/BAFG/MSBNK-BAFG-CSL2311109139.txt index 8f371267ecc..5710ff1ee5c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109139.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109139.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CN=C(N=C1)NS(=O)(=O)C2=CC=C(C=C2)N CH$IUPAC: InChI=1S/C10H10N4O2S/c11-8-2-4-9(5-3-8)17(15,16)14-10-12-6-1-7-13-10/h1-7H,11H2,(H,12,13,14) CH$LINK: CAS 68-35-9 CH$LINK: INCHIKEY SEEPANYCNGTZFQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109140.txt b/BAFG/MSBNK-BAFG-CSL2311109140.txt index 20e3fcb0adc..21e208c69a2 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109140.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109140.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CN=C(N=C1)NS(=O)(=O)C2=CC=C(C=C2)N CH$IUPAC: InChI=1S/C10H10N4O2S/c11-8-2-4-9(5-3-8)17(15,16)14-10-12-6-1-7-13-10/h1-7H,11H2,(H,12,13,14) CH$LINK: CAS 68-35-9 CH$LINK: INCHIKEY SEEPANYCNGTZFQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109141.txt b/BAFG/MSBNK-BAFG-CSL2311109141.txt index d1c37fa98d9..1d24e18c9ec 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109141.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109141.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CN=C(N=C1)NS(=O)(=O)C2=CC=C(C=C2)N CH$IUPAC: InChI=1S/C10H10N4O2S/c11-8-2-4-9(5-3-8)17(15,16)14-10-12-6-1-7-13-10/h1-7H,11H2,(H,12,13,14) CH$LINK: CAS 68-35-9 CH$LINK: INCHIKEY SEEPANYCNGTZFQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109142.txt b/BAFG/MSBNK-BAFG-CSL2311109142.txt index 873b8b4b42c..0b37d7198ba 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109142.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109142.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CN=C(N=C1)NS(=O)(=O)C2=CC=C(C=C2)N CH$IUPAC: InChI=1S/C10H10N4O2S/c11-8-2-4-9(5-3-8)17(15,16)14-10-12-6-1-7-13-10/h1-7H,11H2,(H,12,13,14) CH$LINK: CAS 68-35-9 CH$LINK: INCHIKEY SEEPANYCNGTZFQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109143.txt b/BAFG/MSBNK-BAFG-CSL2311109143.txt index 0576064bade..d25828618ca 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109143.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109143.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CN=C(N=C1)NS(=O)(=O)C2=CC=C(C=C2)N CH$IUPAC: InChI=1S/C10H10N4O2S/c11-8-2-4-9(5-3-8)17(15,16)14-10-12-6-1-7-13-10/h1-7H,11H2,(H,12,13,14) CH$LINK: CAS 68-35-9 CH$LINK: INCHIKEY SEEPANYCNGTZFQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109144.txt b/BAFG/MSBNK-BAFG-CSL2311109144.txt index b8f7361c973..ed15eeadd17 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109144.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109144.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CN=C(N=C1)NS(=O)(=O)C2=CC=C(C=C2)N CH$IUPAC: InChI=1S/C10H10N4O2S/c11-8-2-4-9(5-3-8)17(15,16)14-10-12-6-1-7-13-10/h1-7H,11H2,(H,12,13,14) CH$LINK: CAS 68-35-9 CH$LINK: INCHIKEY SEEPANYCNGTZFQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109145.txt b/BAFG/MSBNK-BAFG-CSL2311109145.txt index 7693c6cd045..ef9f4ff2df2 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109145.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109145.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CN=C(N=C1)NS(=O)(=O)C2=CC=C(C=C2)N CH$IUPAC: InChI=1S/C10H10N4O2S/c11-8-2-4-9(5-3-8)17(15,16)14-10-12-6-1-7-13-10/h1-7H,11H2,(H,12,13,14) CH$LINK: CAS 68-35-9 CH$LINK: INCHIKEY SEEPANYCNGTZFQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109146.txt b/BAFG/MSBNK-BAFG-CSL2311109146.txt index 7d76aa03f3c..f0c08522700 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109146.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109146.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CN=C(N=C1)NS(=O)(=O)C2=CC=C(C=C2)N CH$IUPAC: InChI=1S/C10H10N4O2S/c11-8-2-4-9(5-3-8)17(15,16)14-10-12-6-1-7-13-10/h1-7H,11H2,(H,12,13,14) CH$LINK: CAS 68-35-9 CH$LINK: INCHIKEY SEEPANYCNGTZFQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109147.txt b/BAFG/MSBNK-BAFG-CSL2311109147.txt index 7d008b26f83..4208473a822 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109147.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109147.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CN=C(N=C1)NS(=O)(=O)C2=CC=C(C=C2)N CH$IUPAC: InChI=1S/C10H10N4O2S/c11-8-2-4-9(5-3-8)17(15,16)14-10-12-6-1-7-13-10/h1-7H,11H2,(H,12,13,14) CH$LINK: CAS 68-35-9 CH$LINK: INCHIKEY SEEPANYCNGTZFQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109148.txt b/BAFG/MSBNK-BAFG-CSL2311109148.txt index 5ff735e2a3b..d5cca9962c0 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109148.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109148.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CN=C(N=C1)NS(=O)(=O)C2=CC=C(C=C2)N CH$IUPAC: InChI=1S/C10H10N4O2S/c11-8-2-4-9(5-3-8)17(15,16)14-10-12-6-1-7-13-10/h1-7H,11H2,(H,12,13,14) CH$LINK: CAS 68-35-9 CH$LINK: INCHIKEY SEEPANYCNGTZFQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109149.txt b/BAFG/MSBNK-BAFG-CSL2311109149.txt index 11c384fedd9..30156a701eb 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109149.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109149.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CN=C(N=C1)NS(=O)(=O)C2=CC=C(C=C2)N CH$IUPAC: InChI=1S/C10H10N4O2S/c11-8-2-4-9(5-3-8)17(15,16)14-10-12-6-1-7-13-10/h1-7H,11H2,(H,12,13,14) CH$LINK: CAS 68-35-9 CH$LINK: INCHIKEY SEEPANYCNGTZFQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109150.txt b/BAFG/MSBNK-BAFG-CSL2311109150.txt index 1a0f34b5295..6f2ea45698d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109150.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109150.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CN=C(N=C1)NS(=O)(=O)C2=CC=C(C=C2)N CH$IUPAC: InChI=1S/C10H10N4O2S/c11-8-2-4-9(5-3-8)17(15,16)14-10-12-6-1-7-13-10/h1-7H,11H2,(H,12,13,14) CH$LINK: CAS 68-35-9 CH$LINK: INCHIKEY SEEPANYCNGTZFQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109151.txt b/BAFG/MSBNK-BAFG-CSL2311109151.txt index 506c4e80e46..d0ea090f3e1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109151.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109151.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CN=C(N=C1)NS(=O)(=O)C2=CC=C(C=C2)N CH$IUPAC: InChI=1S/C10H10N4O2S/c11-8-2-4-9(5-3-8)17(15,16)14-10-12-6-1-7-13-10/h1-7H,11H2,(H,12,13,14) CH$LINK: CAS 68-35-9 CH$LINK: INCHIKEY SEEPANYCNGTZFQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109152.txt b/BAFG/MSBNK-BAFG-CSL2311109152.txt index 96dff38dee2..400dfcef3de 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109152.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109152.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CN=C(N=C1)NS(=O)(=O)C2=CC=C(C=C2)N CH$IUPAC: InChI=1S/C10H10N4O2S/c11-8-2-4-9(5-3-8)17(15,16)14-10-12-6-1-7-13-10/h1-7H,11H2,(H,12,13,14) CH$LINK: CAS 68-35-9 CH$LINK: INCHIKEY SEEPANYCNGTZFQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109153.txt b/BAFG/MSBNK-BAFG-CSL2311109153.txt index eab6557be72..9028b68d28a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109153.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109153.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C( CH$IUPAC: InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1 CH$LINK: CAS 59-05-2 CH$LINK: INCHIKEY FBOZXECLQNJBKD-ZDUSSCGKSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109154.txt b/BAFG/MSBNK-BAFG-CSL2311109154.txt index 6fd093b07cd..8e2b8ccf07c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109154.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109154.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C( CH$IUPAC: InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1 CH$LINK: CAS 59-05-2 CH$LINK: INCHIKEY FBOZXECLQNJBKD-ZDUSSCGKSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109155.txt b/BAFG/MSBNK-BAFG-CSL2311109155.txt index d42370ae13d..b9c5c95c98e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109155.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109155.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C( CH$IUPAC: InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1 CH$LINK: CAS 59-05-2 CH$LINK: INCHIKEY FBOZXECLQNJBKD-ZDUSSCGKSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109156.txt b/BAFG/MSBNK-BAFG-CSL2311109156.txt index 0f3a1755aaa..9e67e912cec 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109156.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109156.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C( CH$IUPAC: InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1 CH$LINK: CAS 59-05-2 CH$LINK: INCHIKEY FBOZXECLQNJBKD-ZDUSSCGKSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109157.txt b/BAFG/MSBNK-BAFG-CSL2311109157.txt index 0fa326492f8..450a99eded3 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109157.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109157.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C( CH$IUPAC: InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1 CH$LINK: CAS 59-05-2 CH$LINK: INCHIKEY FBOZXECLQNJBKD-ZDUSSCGKSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109158.txt b/BAFG/MSBNK-BAFG-CSL2311109158.txt index f041286c9c1..54a23282ac1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109158.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109158.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C( CH$IUPAC: InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1 CH$LINK: CAS 59-05-2 CH$LINK: INCHIKEY FBOZXECLQNJBKD-ZDUSSCGKSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109159.txt b/BAFG/MSBNK-BAFG-CSL2311109159.txt index d3fd5860482..901313f4157 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109159.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109159.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C( CH$IUPAC: InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1 CH$LINK: CAS 59-05-2 CH$LINK: INCHIKEY FBOZXECLQNJBKD-ZDUSSCGKSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109160.txt b/BAFG/MSBNK-BAFG-CSL2311109160.txt index 148467cacae..fbd17b913df 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109160.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109160.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C( CH$IUPAC: InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1 CH$LINK: CAS 59-05-2 CH$LINK: INCHIKEY FBOZXECLQNJBKD-ZDUSSCGKSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109161.txt b/BAFG/MSBNK-BAFG-CSL2311109161.txt index ee112149efa..dfb1308b7be 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109161.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109161.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C( CH$IUPAC: InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1 CH$LINK: CAS 59-05-2 CH$LINK: INCHIKEY FBOZXECLQNJBKD-ZDUSSCGKSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109162.txt b/BAFG/MSBNK-BAFG-CSL2311109162.txt index b82da8a3d74..b8676996761 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109162.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109162.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C( CH$IUPAC: InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1 CH$LINK: CAS 59-05-2 CH$LINK: INCHIKEY FBOZXECLQNJBKD-ZDUSSCGKSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109163.txt b/BAFG/MSBNK-BAFG-CSL2311109163.txt index b7f89102972..1b7fe994bfb 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109163.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109163.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C( CH$IUPAC: InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1 CH$LINK: CAS 59-05-2 CH$LINK: INCHIKEY FBOZXECLQNJBKD-ZDUSSCGKSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109164.txt b/BAFG/MSBNK-BAFG-CSL2311109164.txt index d433704494c..abd60599f21 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109164.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109164.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C( CH$IUPAC: InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1 CH$LINK: CAS 59-05-2 CH$LINK: INCHIKEY FBOZXECLQNJBKD-ZDUSSCGKSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109165.txt b/BAFG/MSBNK-BAFG-CSL2311109165.txt index 9cd4bae3e2d..c55e392dcd4 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109165.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109165.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C( CH$IUPAC: InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1 CH$LINK: CAS 59-05-2 CH$LINK: INCHIKEY FBOZXECLQNJBKD-ZDUSSCGKSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109166.txt b/BAFG/MSBNK-BAFG-CSL2311109166.txt index a73c5c8e28e..b73aca8a2bb 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109166.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109166.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C( CH$IUPAC: InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1 CH$LINK: CAS 59-05-2 CH$LINK: INCHIKEY FBOZXECLQNJBKD-ZDUSSCGKSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109167.txt b/BAFG/MSBNK-BAFG-CSL2311109167.txt index 59a5f3da84a..646573abb1f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109167.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109167.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C( CH$IUPAC: InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1 CH$LINK: CAS 59-05-2 CH$LINK: INCHIKEY FBOZXECLQNJBKD-ZDUSSCGKSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109168.txt b/BAFG/MSBNK-BAFG-CSL2311109168.txt index da4a8c0b3ec..7012c9d8b53 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109168.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109168.txt @@ -15,6 +15,7 @@ CH$SMILES: C/C(=N\OCC1=CC=CC=C1/C(=N\OC)/C(=O)O)/C2=CC(=CC=C2)C(F)(F)F CH$IUPAC: InChI=1S/C19H17F3N2O4/c1-12(13-7-5-8-15(10-13)19(20,21)22)23-28-11-14-6-3-4-9-16(14)17(18(25)26)24-27-2/h3-10H,11H2,1-2H3,(H,25,26)/b23-12+,24-17+ CH$LINK: CAS 252913-85-2 CH$LINK: INCHIKEY ISZQNKFXNXQTTF-NACSPRHISA-N +CH$LINK: ChemOnt CHEMONTID:0004551; Organic compounds; Benzenoids; Benzene and substituted derivatives; Trifluoromethylbenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109169.txt b/BAFG/MSBNK-BAFG-CSL2311109169.txt index 849d24b620b..7049b8208e3 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109169.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109169.txt @@ -15,6 +15,7 @@ CH$SMILES: C/C(=N\OCC1=CC=CC=C1/C(=N\OC)/C(=O)O)/C2=CC(=CC=C2)C(F)(F)F CH$IUPAC: InChI=1S/C19H17F3N2O4/c1-12(13-7-5-8-15(10-13)19(20,21)22)23-28-11-14-6-3-4-9-16(14)17(18(25)26)24-27-2/h3-10H,11H2,1-2H3,(H,25,26)/b23-12+,24-17+ CH$LINK: CAS 252913-85-2 CH$LINK: INCHIKEY ISZQNKFXNXQTTF-NACSPRHISA-N +CH$LINK: ChemOnt CHEMONTID:0004551; Organic compounds; Benzenoids; Benzene and substituted derivatives; Trifluoromethylbenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109170.txt b/BAFG/MSBNK-BAFG-CSL2311109170.txt index 42094753172..c45d17274a5 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109170.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109170.txt @@ -15,6 +15,7 @@ CH$SMILES: C/C(=N\OCC1=CC=CC=C1/C(=N\OC)/C(=O)O)/C2=CC(=CC=C2)C(F)(F)F CH$IUPAC: InChI=1S/C19H17F3N2O4/c1-12(13-7-5-8-15(10-13)19(20,21)22)23-28-11-14-6-3-4-9-16(14)17(18(25)26)24-27-2/h3-10H,11H2,1-2H3,(H,25,26)/b23-12+,24-17+ CH$LINK: CAS 252913-85-2 CH$LINK: INCHIKEY ISZQNKFXNXQTTF-NACSPRHISA-N +CH$LINK: ChemOnt CHEMONTID:0004551; Organic compounds; Benzenoids; Benzene and substituted derivatives; Trifluoromethylbenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109171.txt b/BAFG/MSBNK-BAFG-CSL2311109171.txt index f0ee4379341..35eb2e4d22b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109171.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109171.txt @@ -15,6 +15,7 @@ CH$SMILES: C/C(=N\OCC1=CC=CC=C1/C(=N\OC)/C(=O)O)/C2=CC(=CC=C2)C(F)(F)F CH$IUPAC: InChI=1S/C19H17F3N2O4/c1-12(13-7-5-8-15(10-13)19(20,21)22)23-28-11-14-6-3-4-9-16(14)17(18(25)26)24-27-2/h3-10H,11H2,1-2H3,(H,25,26)/b23-12+,24-17+ CH$LINK: CAS 252913-85-2 CH$LINK: INCHIKEY ISZQNKFXNXQTTF-NACSPRHISA-N +CH$LINK: ChemOnt CHEMONTID:0004551; Organic compounds; Benzenoids; Benzene and substituted derivatives; Trifluoromethylbenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109172.txt b/BAFG/MSBNK-BAFG-CSL2311109172.txt index d64c72dde03..cd0773aecd5 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109172.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109172.txt @@ -15,6 +15,7 @@ CH$SMILES: C/C(=N\OCC1=CC=CC=C1/C(=N\OC)/C(=O)O)/C2=CC(=CC=C2)C(F)(F)F CH$IUPAC: InChI=1S/C19H17F3N2O4/c1-12(13-7-5-8-15(10-13)19(20,21)22)23-28-11-14-6-3-4-9-16(14)17(18(25)26)24-27-2/h3-10H,11H2,1-2H3,(H,25,26)/b23-12+,24-17+ CH$LINK: CAS 252913-85-2 CH$LINK: INCHIKEY ISZQNKFXNXQTTF-NACSPRHISA-N +CH$LINK: ChemOnt CHEMONTID:0004551; Organic compounds; Benzenoids; Benzene and substituted derivatives; Trifluoromethylbenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109173.txt b/BAFG/MSBNK-BAFG-CSL2311109173.txt index bd192998a5c..a2afbc72c7f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109173.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109173.txt @@ -15,6 +15,7 @@ CH$SMILES: C/C(=N\OCC1=CC=CC=C1/C(=N\OC)/C(=O)O)/C2=CC(=CC=C2)C(F)(F)F CH$IUPAC: InChI=1S/C19H17F3N2O4/c1-12(13-7-5-8-15(10-13)19(20,21)22)23-28-11-14-6-3-4-9-16(14)17(18(25)26)24-27-2/h3-10H,11H2,1-2H3,(H,25,26)/b23-12+,24-17+ CH$LINK: CAS 252913-85-2 CH$LINK: INCHIKEY ISZQNKFXNXQTTF-NACSPRHISA-N +CH$LINK: ChemOnt CHEMONTID:0004551; Organic compounds; Benzenoids; Benzene and substituted derivatives; Trifluoromethylbenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109174.txt b/BAFG/MSBNK-BAFG-CSL2311109174.txt index e57cae20682..d7b06d795dc 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109174.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109174.txt @@ -15,6 +15,7 @@ CH$SMILES: C/C(=N\OCC1=CC=CC=C1/C(=N\OC)/C(=O)O)/C2=CC(=CC=C2)C(F)(F)F CH$IUPAC: InChI=1S/C19H17F3N2O4/c1-12(13-7-5-8-15(10-13)19(20,21)22)23-28-11-14-6-3-4-9-16(14)17(18(25)26)24-27-2/h3-10H,11H2,1-2H3,(H,25,26)/b23-12+,24-17+ CH$LINK: CAS 252913-85-2 CH$LINK: INCHIKEY ISZQNKFXNXQTTF-NACSPRHISA-N +CH$LINK: ChemOnt CHEMONTID:0004551; Organic compounds; Benzenoids; Benzene and substituted derivatives; Trifluoromethylbenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109175.txt b/BAFG/MSBNK-BAFG-CSL2311109175.txt index 07f05b2023e..ce6b4968a47 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109175.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109175.txt @@ -15,6 +15,7 @@ CH$SMILES: C/C(=N\OCC1=CC=CC=C1/C(=N\OC)/C(=O)O)/C2=CC(=CC=C2)C(F)(F)F CH$IUPAC: InChI=1S/C19H17F3N2O4/c1-12(13-7-5-8-15(10-13)19(20,21)22)23-28-11-14-6-3-4-9-16(14)17(18(25)26)24-27-2/h3-10H,11H2,1-2H3,(H,25,26)/b23-12+,24-17+ CH$LINK: CAS 252913-85-2 CH$LINK: INCHIKEY ISZQNKFXNXQTTF-NACSPRHISA-N +CH$LINK: ChemOnt CHEMONTID:0004551; Organic compounds; Benzenoids; Benzene and substituted derivatives; Trifluoromethylbenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109176.txt b/BAFG/MSBNK-BAFG-CSL2311109176.txt index b553c26d363..79d2e6849ce 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109176.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109176.txt @@ -15,6 +15,7 @@ CH$SMILES: C/C(=N\OCC1=CC=CC=C1/C(=N\OC)/C(=O)O)/C2=CC(=CC=C2)C(F)(F)F CH$IUPAC: InChI=1S/C19H17F3N2O4/c1-12(13-7-5-8-15(10-13)19(20,21)22)23-28-11-14-6-3-4-9-16(14)17(18(25)26)24-27-2/h3-10H,11H2,1-2H3,(H,25,26)/b23-12+,24-17+ CH$LINK: CAS 252913-85-2 CH$LINK: INCHIKEY ISZQNKFXNXQTTF-NACSPRHISA-N +CH$LINK: ChemOnt CHEMONTID:0004551; Organic compounds; Benzenoids; Benzene and substituted derivatives; Trifluoromethylbenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109177.txt b/BAFG/MSBNK-BAFG-CSL2311109177.txt index 7b3151c948f..1d00f24c4eb 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109177.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109177.txt @@ -15,6 +15,7 @@ CH$SMILES: C/C(=N\OCC1=CC=CC=C1/C(=N\OC)/C(=O)O)/C2=CC(=CC=C2)C(F)(F)F CH$IUPAC: InChI=1S/C19H17F3N2O4/c1-12(13-7-5-8-15(10-13)19(20,21)22)23-28-11-14-6-3-4-9-16(14)17(18(25)26)24-27-2/h3-10H,11H2,1-2H3,(H,25,26)/b23-12+,24-17+ CH$LINK: CAS 252913-85-2 CH$LINK: INCHIKEY ISZQNKFXNXQTTF-NACSPRHISA-N +CH$LINK: ChemOnt CHEMONTID:0004551; Organic compounds; Benzenoids; Benzene and substituted derivatives; Trifluoromethylbenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109178.txt b/BAFG/MSBNK-BAFG-CSL2311109178.txt index 2c4b688bdf3..5e730539d97 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109178.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109178.txt @@ -15,6 +15,7 @@ CH$SMILES: C/C(=N\OCC1=CC=CC=C1/C(=N\OC)/C(=O)O)/C2=CC(=CC=C2)C(F)(F)F CH$IUPAC: InChI=1S/C19H17F3N2O4/c1-12(13-7-5-8-15(10-13)19(20,21)22)23-28-11-14-6-3-4-9-16(14)17(18(25)26)24-27-2/h3-10H,11H2,1-2H3,(H,25,26)/b23-12+,24-17+ CH$LINK: CAS 252913-85-2 CH$LINK: INCHIKEY ISZQNKFXNXQTTF-NACSPRHISA-N +CH$LINK: ChemOnt CHEMONTID:0004551; Organic compounds; Benzenoids; Benzene and substituted derivatives; Trifluoromethylbenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109179.txt b/BAFG/MSBNK-BAFG-CSL2311109179.txt index 369c3aa0e5f..117b433d166 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109179.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109179.txt @@ -15,6 +15,7 @@ CH$SMILES: C/C(=N\OCC1=CC=CC=C1/C(=N\OC)/C(=O)O)/C2=CC(=CC=C2)C(F)(F)F CH$IUPAC: InChI=1S/C19H17F3N2O4/c1-12(13-7-5-8-15(10-13)19(20,21)22)23-28-11-14-6-3-4-9-16(14)17(18(25)26)24-27-2/h3-10H,11H2,1-2H3,(H,25,26)/b23-12+,24-17+ CH$LINK: CAS 252913-85-2 CH$LINK: INCHIKEY ISZQNKFXNXQTTF-NACSPRHISA-N +CH$LINK: ChemOnt CHEMONTID:0004551; Organic compounds; Benzenoids; Benzene and substituted derivatives; Trifluoromethylbenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109180.txt b/BAFG/MSBNK-BAFG-CSL2311109180.txt index 5d492dbf33a..138fa91a788 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109180.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109180.txt @@ -15,6 +15,7 @@ CH$SMILES: C/C(=N\OCC1=CC=CC=C1/C(=N\OC)/C(=O)O)/C2=CC(=CC=C2)C(F)(F)F CH$IUPAC: InChI=1S/C19H17F3N2O4/c1-12(13-7-5-8-15(10-13)19(20,21)22)23-28-11-14-6-3-4-9-16(14)17(18(25)26)24-27-2/h3-10H,11H2,1-2H3,(H,25,26)/b23-12+,24-17+ CH$LINK: CAS 252913-85-2 CH$LINK: INCHIKEY ISZQNKFXNXQTTF-NACSPRHISA-N +CH$LINK: ChemOnt CHEMONTID:0004551; Organic compounds; Benzenoids; Benzene and substituted derivatives; Trifluoromethylbenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109181.txt b/BAFG/MSBNK-BAFG-CSL2311109181.txt index 5a7e33451c9..9f1e1a4dd94 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109181.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109181.txt @@ -15,6 +15,7 @@ CH$SMILES: C/C(=N\OCC1=CC=CC=C1/C(=N\OC)/C(=O)O)/C2=CC(=CC=C2)C(F)(F)F CH$IUPAC: InChI=1S/C19H17F3N2O4/c1-12(13-7-5-8-15(10-13)19(20,21)22)23-28-11-14-6-3-4-9-16(14)17(18(25)26)24-27-2/h3-10H,11H2,1-2H3,(H,25,26)/b23-12+,24-17+ CH$LINK: CAS 252913-85-2 CH$LINK: INCHIKEY ISZQNKFXNXQTTF-NACSPRHISA-N +CH$LINK: ChemOnt CHEMONTID:0004551; Organic compounds; Benzenoids; Benzene and substituted derivatives; Trifluoromethylbenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109182.txt b/BAFG/MSBNK-BAFG-CSL2311109182.txt index 7dbb4786d64..6272e31c222 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109182.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109182.txt @@ -15,6 +15,7 @@ CH$SMILES: C/C(=N\OCC1=CC=CC=C1/C(=N\OC)/C(=O)O)/C2=CC(=CC=C2)C(F)(F)F CH$IUPAC: InChI=1S/C19H17F3N2O4/c1-12(13-7-5-8-15(10-13)19(20,21)22)23-28-11-14-6-3-4-9-16(14)17(18(25)26)24-27-2/h3-10H,11H2,1-2H3,(H,25,26)/b23-12+,24-17+ CH$LINK: CAS 252913-85-2 CH$LINK: INCHIKEY ISZQNKFXNXQTTF-NACSPRHISA-N +CH$LINK: ChemOnt CHEMONTID:0004551; Organic compounds; Benzenoids; Benzene and substituted derivatives; Trifluoromethylbenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109183.txt b/BAFG/MSBNK-BAFG-CSL2311109183.txt index 87551835f4d..494f68ccc65 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109183.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109183.txt @@ -15,6 +15,7 @@ CH$SMILES: C/C(=N\OCC1=CC=CC=C1/C(=N\OC)/C(=O)O)/C2=CC(=CC=C2)C(F)(F)F CH$IUPAC: InChI=1S/C19H17F3N2O4/c1-12(13-7-5-8-15(10-13)19(20,21)22)23-28-11-14-6-3-4-9-16(14)17(18(25)26)24-27-2/h3-10H,11H2,1-2H3,(H,25,26)/b23-12+,24-17+ CH$LINK: CAS 252913-85-2 CH$LINK: INCHIKEY ISZQNKFXNXQTTF-NACSPRHISA-N +CH$LINK: ChemOnt CHEMONTID:0004551; Organic compounds; Benzenoids; Benzene and substituted derivatives; Trifluoromethylbenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109184.txt b/BAFG/MSBNK-BAFG-CSL2311109184.txt index 8dc85f04f7c..f345957e39c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109184.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109184.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)NC1=CC(=C(C=C1)C)NC(=O)OCC CH$IUPAC: InChI=1S/C13H18N2O4/c1-4-18-12(16)14-10-7-6-9(3)11(8-10)15-13(17)19-5-2/h6-8H,4-5H2,1-3H3,(H,14,16)(H,15,17) CH$LINK: CAS 7450-62-6 CH$LINK: INCHIKEY PHYURWGMBQTCSY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004714; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109185.txt b/BAFG/MSBNK-BAFG-CSL2311109185.txt index 89c2d0dbe35..e121bd7a7aa 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109185.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109185.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)NC1=CC(=C(C=C1)C)NC(=O)OCC CH$IUPAC: InChI=1S/C13H18N2O4/c1-4-18-12(16)14-10-7-6-9(3)11(8-10)15-13(17)19-5-2/h6-8H,4-5H2,1-3H3,(H,14,16)(H,15,17) CH$LINK: CAS 7450-62-6 CH$LINK: INCHIKEY PHYURWGMBQTCSY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004714; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109186.txt b/BAFG/MSBNK-BAFG-CSL2311109186.txt index 6d1594a8a5d..06aa111efd1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109186.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109186.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)NC1=CC(=C(C=C1)C)NC(=O)OCC CH$IUPAC: InChI=1S/C13H18N2O4/c1-4-18-12(16)14-10-7-6-9(3)11(8-10)15-13(17)19-5-2/h6-8H,4-5H2,1-3H3,(H,14,16)(H,15,17) CH$LINK: CAS 7450-62-6 CH$LINK: INCHIKEY PHYURWGMBQTCSY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004714; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109187.txt b/BAFG/MSBNK-BAFG-CSL2311109187.txt index 0d72d1ec502..29e7975f758 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109187.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109187.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)NC1=CC(=C(C=C1)C)NC(=O)OCC CH$IUPAC: InChI=1S/C13H18N2O4/c1-4-18-12(16)14-10-7-6-9(3)11(8-10)15-13(17)19-5-2/h6-8H,4-5H2,1-3H3,(H,14,16)(H,15,17) CH$LINK: CAS 7450-62-6 CH$LINK: INCHIKEY PHYURWGMBQTCSY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004714; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109188.txt b/BAFG/MSBNK-BAFG-CSL2311109188.txt index 153580746bf..e3866dcdac6 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109188.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109188.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)NC1=CC(=C(C=C1)C)NC(=O)OCC CH$IUPAC: InChI=1S/C13H18N2O4/c1-4-18-12(16)14-10-7-6-9(3)11(8-10)15-13(17)19-5-2/h6-8H,4-5H2,1-3H3,(H,14,16)(H,15,17) CH$LINK: CAS 7450-62-6 CH$LINK: INCHIKEY PHYURWGMBQTCSY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004714; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109189.txt b/BAFG/MSBNK-BAFG-CSL2311109189.txt index ff6f4654339..7986f7b8223 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109189.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109189.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)NC1=CC(=C(C=C1)C)NC(=O)OCC CH$IUPAC: InChI=1S/C13H18N2O4/c1-4-18-12(16)14-10-7-6-9(3)11(8-10)15-13(17)19-5-2/h6-8H,4-5H2,1-3H3,(H,14,16)(H,15,17) CH$LINK: CAS 7450-62-6 CH$LINK: INCHIKEY PHYURWGMBQTCSY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004714; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109190.txt b/BAFG/MSBNK-BAFG-CSL2311109190.txt index c58aff884b8..d2bf444cc22 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109190.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109190.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)NC1=CC(=C(C=C1)C)NC(=O)OCC CH$IUPAC: InChI=1S/C13H18N2O4/c1-4-18-12(16)14-10-7-6-9(3)11(8-10)15-13(17)19-5-2/h6-8H,4-5H2,1-3H3,(H,14,16)(H,15,17) CH$LINK: CAS 7450-62-6 CH$LINK: INCHIKEY PHYURWGMBQTCSY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004714; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109191.txt b/BAFG/MSBNK-BAFG-CSL2311109191.txt index 3335ff98c27..9882541fee1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109191.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109191.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)NC1=CC(=C(C=C1)C)NC(=O)OCC CH$IUPAC: InChI=1S/C13H18N2O4/c1-4-18-12(16)14-10-7-6-9(3)11(8-10)15-13(17)19-5-2/h6-8H,4-5H2,1-3H3,(H,14,16)(H,15,17) CH$LINK: CAS 7450-62-6 CH$LINK: INCHIKEY PHYURWGMBQTCSY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004714; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109192.txt b/BAFG/MSBNK-BAFG-CSL2311109192.txt index 9bafa457040..ba159cf8a57 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109192.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109192.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)NC1=CC(=C(C=C1)C)NC(=O)OCC CH$IUPAC: InChI=1S/C13H18N2O4/c1-4-18-12(16)14-10-7-6-9(3)11(8-10)15-13(17)19-5-2/h6-8H,4-5H2,1-3H3,(H,14,16)(H,15,17) CH$LINK: CAS 7450-62-6 CH$LINK: INCHIKEY PHYURWGMBQTCSY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004714; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109193.txt b/BAFG/MSBNK-BAFG-CSL2311109193.txt index e7881318d0f..0826ac1359f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109193.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109193.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)NC1=CC(=C(C=C1)C)NC(=O)OCC CH$IUPAC: InChI=1S/C13H18N2O4/c1-4-18-12(16)14-10-7-6-9(3)11(8-10)15-13(17)19-5-2/h6-8H,4-5H2,1-3H3,(H,14,16)(H,15,17) CH$LINK: CAS 7450-62-6 CH$LINK: INCHIKEY PHYURWGMBQTCSY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004714; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109194.txt b/BAFG/MSBNK-BAFG-CSL2311109194.txt index d2e33b9ba19..8f6138f4ef7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109194.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109194.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)NC1=CC(=C(C=C1)C)NC(=O)OCC CH$IUPAC: InChI=1S/C13H18N2O4/c1-4-18-12(16)14-10-7-6-9(3)11(8-10)15-13(17)19-5-2/h6-8H,4-5H2,1-3H3,(H,14,16)(H,15,17) CH$LINK: CAS 7450-62-6 CH$LINK: INCHIKEY PHYURWGMBQTCSY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004714; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109195.txt b/BAFG/MSBNK-BAFG-CSL2311109195.txt index 024efbd0b65..4d54d0b5ac7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109195.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109195.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)NC1=CC(=C(C=C1)C)NC(=O)OCC CH$IUPAC: InChI=1S/C13H18N2O4/c1-4-18-12(16)14-10-7-6-9(3)11(8-10)15-13(17)19-5-2/h6-8H,4-5H2,1-3H3,(H,14,16)(H,15,17) CH$LINK: CAS 7450-62-6 CH$LINK: INCHIKEY PHYURWGMBQTCSY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004714; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109196.txt b/BAFG/MSBNK-BAFG-CSL2311109196.txt index 6a9c1e34936..a7dc3b92010 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109196.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109196.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)NC1=CC(=C(C=C1)C)NC(=O)OCC CH$IUPAC: InChI=1S/C13H18N2O4/c1-4-18-12(16)14-10-7-6-9(3)11(8-10)15-13(17)19-5-2/h6-8H,4-5H2,1-3H3,(H,14,16)(H,15,17) CH$LINK: CAS 7450-62-6 CH$LINK: INCHIKEY PHYURWGMBQTCSY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004714; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109197.txt b/BAFG/MSBNK-BAFG-CSL2311109197.txt index b4b9fd67ee5..150a8b37f3c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109197.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109197.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)NC1=CC(=C(C=C1)C)NC(=O)OCC CH$IUPAC: InChI=1S/C13H18N2O4/c1-4-18-12(16)14-10-7-6-9(3)11(8-10)15-13(17)19-5-2/h6-8H,4-5H2,1-3H3,(H,14,16)(H,15,17) CH$LINK: CAS 7450-62-6 CH$LINK: INCHIKEY PHYURWGMBQTCSY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004714; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109198.txt b/BAFG/MSBNK-BAFG-CSL2311109198.txt index 9ccd546681c..be38d1d03d1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109198.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109198.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)NC1=CC(=C(C=C1)C)NC(=O)OCC CH$IUPAC: InChI=1S/C13H18N2O4/c1-4-18-12(16)14-10-7-6-9(3)11(8-10)15-13(17)19-5-2/h6-8H,4-5H2,1-3H3,(H,14,16)(H,15,17) CH$LINK: CAS 7450-62-6 CH$LINK: INCHIKEY PHYURWGMBQTCSY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004714; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109199.txt b/BAFG/MSBNK-BAFG-CSL2311109199.txt index a326baa234c..211e0056d53 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109199.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109199.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)NC1=CC(=C(C=C1)C)NC(=O)OCC CH$IUPAC: InChI=1S/C13H18N2O4/c1-4-18-12(16)14-10-7-6-9(3)11(8-10)15-13(17)19-5-2/h6-8H,4-5H2,1-3H3,(H,14,16)(H,15,17) CH$LINK: CAS 7450-62-6 CH$LINK: INCHIKEY PHYURWGMBQTCSY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004714; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109200.txt b/BAFG/MSBNK-BAFG-CSL2311109200.txt index 71a77db3641..253e5053b24 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109200.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109200.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)C1=CC=C(C=C1)S(=O)(=O)NC2=C(C(=NC(=N2)C3=NC=CC=N3)OCCO)OC4=CC CH$IUPAC: InChI=1S/C27H29N5O6S/c1-27(2,3)18-10-12-19(13-11-18)39(34,35)32-23-22(38-21-9-6-5-8-20(21)36-4)26(37-17-16-33)31-25(30-23)24-28-14-7-15-29-24/h5-15,33H,16-17H2,1-4H3,(H,30,31,32) CH$LINK: CAS 147536-97-8 CH$LINK: INCHIKEY GJPICJJJRGTNOD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000075; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrimidines and pyrimidine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109201.txt b/BAFG/MSBNK-BAFG-CSL2311109201.txt index baa245a707a..0ab0fe24aab 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109201.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109201.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)C1=CC=C(C=C1)S(=O)(=O)NC2=C(C(=NC(=N2)C3=NC=CC=N3)OCCO)OC4=CC CH$IUPAC: InChI=1S/C27H29N5O6S/c1-27(2,3)18-10-12-19(13-11-18)39(34,35)32-23-22(38-21-9-6-5-8-20(21)36-4)26(37-17-16-33)31-25(30-23)24-28-14-7-15-29-24/h5-15,33H,16-17H2,1-4H3,(H,30,31,32) CH$LINK: CAS 147536-97-8 CH$LINK: INCHIKEY GJPICJJJRGTNOD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000075; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrimidines and pyrimidine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109202.txt b/BAFG/MSBNK-BAFG-CSL2311109202.txt index c492d78f53f..eaf36384e4b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109202.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109202.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)C1=CC=C(C=C1)S(=O)(=O)NC2=C(C(=NC(=N2)C3=NC=CC=N3)OCCO)OC4=CC CH$IUPAC: InChI=1S/C27H29N5O6S/c1-27(2,3)18-10-12-19(13-11-18)39(34,35)32-23-22(38-21-9-6-5-8-20(21)36-4)26(37-17-16-33)31-25(30-23)24-28-14-7-15-29-24/h5-15,33H,16-17H2,1-4H3,(H,30,31,32) CH$LINK: CAS 147536-97-8 CH$LINK: INCHIKEY GJPICJJJRGTNOD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000075; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrimidines and pyrimidine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109203.txt b/BAFG/MSBNK-BAFG-CSL2311109203.txt index b5ad2ad680a..982681a7e5d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109203.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109203.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)C1=CC=C(C=C1)S(=O)(=O)NC2=C(C(=NC(=N2)C3=NC=CC=N3)OCCO)OC4=CC CH$IUPAC: InChI=1S/C27H29N5O6S/c1-27(2,3)18-10-12-19(13-11-18)39(34,35)32-23-22(38-21-9-6-5-8-20(21)36-4)26(37-17-16-33)31-25(30-23)24-28-14-7-15-29-24/h5-15,33H,16-17H2,1-4H3,(H,30,31,32) CH$LINK: CAS 147536-97-8 CH$LINK: INCHIKEY GJPICJJJRGTNOD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000075; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrimidines and pyrimidine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109204.txt b/BAFG/MSBNK-BAFG-CSL2311109204.txt index 02a9aabe45b..25730b73489 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109204.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109204.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)C1=CC=C(C=C1)S(=O)(=O)NC2=C(C(=NC(=N2)C3=NC=CC=N3)OCCO)OC4=CC CH$IUPAC: InChI=1S/C27H29N5O6S/c1-27(2,3)18-10-12-19(13-11-18)39(34,35)32-23-22(38-21-9-6-5-8-20(21)36-4)26(37-17-16-33)31-25(30-23)24-28-14-7-15-29-24/h5-15,33H,16-17H2,1-4H3,(H,30,31,32) CH$LINK: CAS 147536-97-8 CH$LINK: INCHIKEY GJPICJJJRGTNOD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000075; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrimidines and pyrimidine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109205.txt b/BAFG/MSBNK-BAFG-CSL2311109205.txt index f51c12701ac..760c81cac8c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109205.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109205.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)C1=CC=C(C=C1)S(=O)(=O)NC2=C(C(=NC(=N2)C3=NC=CC=N3)OCCO)OC4=CC CH$IUPAC: InChI=1S/C27H29N5O6S/c1-27(2,3)18-10-12-19(13-11-18)39(34,35)32-23-22(38-21-9-6-5-8-20(21)36-4)26(37-17-16-33)31-25(30-23)24-28-14-7-15-29-24/h5-15,33H,16-17H2,1-4H3,(H,30,31,32) CH$LINK: CAS 147536-97-8 CH$LINK: INCHIKEY GJPICJJJRGTNOD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000075; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrimidines and pyrimidine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109206.txt b/BAFG/MSBNK-BAFG-CSL2311109206.txt index e5a120131af..e9b7256c57c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109206.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109206.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)C1=CC=C(C=C1)S(=O)(=O)NC2=C(C(=NC(=N2)C3=NC=CC=N3)OCCO)OC4=CC CH$IUPAC: InChI=1S/C27H29N5O6S/c1-27(2,3)18-10-12-19(13-11-18)39(34,35)32-23-22(38-21-9-6-5-8-20(21)36-4)26(37-17-16-33)31-25(30-23)24-28-14-7-15-29-24/h5-15,33H,16-17H2,1-4H3,(H,30,31,32) CH$LINK: CAS 147536-97-8 CH$LINK: INCHIKEY GJPICJJJRGTNOD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000075; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrimidines and pyrimidine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109207.txt b/BAFG/MSBNK-BAFG-CSL2311109207.txt index 64349aa18a0..5b141931247 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109207.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109207.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)C1=CC=C(C=C1)S(=O)(=O)NC2=C(C(=NC(=N2)C3=NC=CC=N3)OCCO)OC4=CC CH$IUPAC: InChI=1S/C27H29N5O6S/c1-27(2,3)18-10-12-19(13-11-18)39(34,35)32-23-22(38-21-9-6-5-8-20(21)36-4)26(37-17-16-33)31-25(30-23)24-28-14-7-15-29-24/h5-15,33H,16-17H2,1-4H3,(H,30,31,32) CH$LINK: CAS 147536-97-8 CH$LINK: INCHIKEY GJPICJJJRGTNOD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000075; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrimidines and pyrimidine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109208.txt b/BAFG/MSBNK-BAFG-CSL2311109208.txt index 4d256084128..b85533c7db0 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109208.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109208.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)C1=CC=C(C=C1)S(=O)(=O)NC2=C(C(=NC(=N2)C3=NC=CC=N3)OCCO)OC4=CC CH$IUPAC: InChI=1S/C27H29N5O6S/c1-27(2,3)18-10-12-19(13-11-18)39(34,35)32-23-22(38-21-9-6-5-8-20(21)36-4)26(37-17-16-33)31-25(30-23)24-28-14-7-15-29-24/h5-15,33H,16-17H2,1-4H3,(H,30,31,32) CH$LINK: CAS 147536-97-8 CH$LINK: INCHIKEY GJPICJJJRGTNOD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000075; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrimidines and pyrimidine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109209.txt b/BAFG/MSBNK-BAFG-CSL2311109209.txt index 901b813e283..d3aa2223697 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109209.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109209.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)C1=CC=C(C=C1)S(=O)(=O)NC2=C(C(=NC(=N2)C3=NC=CC=N3)OCCO)OC4=CC CH$IUPAC: InChI=1S/C27H29N5O6S/c1-27(2,3)18-10-12-19(13-11-18)39(34,35)32-23-22(38-21-9-6-5-8-20(21)36-4)26(37-17-16-33)31-25(30-23)24-28-14-7-15-29-24/h5-15,33H,16-17H2,1-4H3,(H,30,31,32) CH$LINK: CAS 147536-97-8 CH$LINK: INCHIKEY GJPICJJJRGTNOD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000075; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrimidines and pyrimidine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109210.txt b/BAFG/MSBNK-BAFG-CSL2311109210.txt index 844e671aeb4..1c0bbc9cde7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109210.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109210.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)C1=CC=C(C=C1)S(=O)(=O)NC2=C(C(=NC(=N2)C3=NC=CC=N3)OCCO)OC4=CC CH$IUPAC: InChI=1S/C27H29N5O6S/c1-27(2,3)18-10-12-19(13-11-18)39(34,35)32-23-22(38-21-9-6-5-8-20(21)36-4)26(37-17-16-33)31-25(30-23)24-28-14-7-15-29-24/h5-15,33H,16-17H2,1-4H3,(H,30,31,32) CH$LINK: CAS 147536-97-8 CH$LINK: INCHIKEY GJPICJJJRGTNOD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000075; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrimidines and pyrimidine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109211.txt b/BAFG/MSBNK-BAFG-CSL2311109211.txt index d44496ff3ac..a79bf6765ce 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109211.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109211.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)C1=CC=C(C=C1)S(=O)(=O)NC2=C(C(=NC(=N2)C3=NC=CC=N3)OCCO)OC4=CC CH$IUPAC: InChI=1S/C27H29N5O6S/c1-27(2,3)18-10-12-19(13-11-18)39(34,35)32-23-22(38-21-9-6-5-8-20(21)36-4)26(37-17-16-33)31-25(30-23)24-28-14-7-15-29-24/h5-15,33H,16-17H2,1-4H3,(H,30,31,32) CH$LINK: CAS 147536-97-8 CH$LINK: INCHIKEY GJPICJJJRGTNOD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000075; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrimidines and pyrimidine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109212.txt b/BAFG/MSBNK-BAFG-CSL2311109212.txt index 2bb105fddc9..a1d5efa5f4e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109212.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109212.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)C1=CC=C(C=C1)S(=O)(=O)NC2=C(C(=NC(=N2)C3=NC=CC=N3)OCCO)OC4=CC CH$IUPAC: InChI=1S/C27H29N5O6S/c1-27(2,3)18-10-12-19(13-11-18)39(34,35)32-23-22(38-21-9-6-5-8-20(21)36-4)26(37-17-16-33)31-25(30-23)24-28-14-7-15-29-24/h5-15,33H,16-17H2,1-4H3,(H,30,31,32) CH$LINK: CAS 147536-97-8 CH$LINK: INCHIKEY GJPICJJJRGTNOD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000075; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrimidines and pyrimidine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109213.txt b/BAFG/MSBNK-BAFG-CSL2311109213.txt index 841bc7abd4b..9becd87f273 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109213.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109213.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)C1=CC=C(C=C1)S(=O)(=O)NC2=C(C(=NC(=N2)C3=NC=CC=N3)OCCO)OC4=CC CH$IUPAC: InChI=1S/C27H29N5O6S/c1-27(2,3)18-10-12-19(13-11-18)39(34,35)32-23-22(38-21-9-6-5-8-20(21)36-4)26(37-17-16-33)31-25(30-23)24-28-14-7-15-29-24/h5-15,33H,16-17H2,1-4H3,(H,30,31,32) CH$LINK: CAS 147536-97-8 CH$LINK: INCHIKEY GJPICJJJRGTNOD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000075; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrimidines and pyrimidine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109214.txt b/BAFG/MSBNK-BAFG-CSL2311109214.txt index 157d85c5cef..369b0b0e136 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109214.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109214.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)C1=CC=C(C=C1)S(=O)(=O)NC2=C(C(=NC(=N2)C3=NC=CC=N3)OCCO)OC4=CC CH$IUPAC: InChI=1S/C27H29N5O6S/c1-27(2,3)18-10-12-19(13-11-18)39(34,35)32-23-22(38-21-9-6-5-8-20(21)36-4)26(37-17-16-33)31-25(30-23)24-28-14-7-15-29-24/h5-15,33H,16-17H2,1-4H3,(H,30,31,32) CH$LINK: CAS 147536-97-8 CH$LINK: INCHIKEY GJPICJJJRGTNOD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000075; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrimidines and pyrimidine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109215.txt b/BAFG/MSBNK-BAFG-CSL2311109215.txt index ca461ec37d7..aa04fbea3ee 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109215.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109215.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)C1=CC=C(C=C1)S(=O)(=O)NC2=C(C(=NC(=N2)C3=NC=CC=N3)OCCO)OC4=CC CH$IUPAC: InChI=1S/C27H29N5O6S/c1-27(2,3)18-10-12-19(13-11-18)39(34,35)32-23-22(38-21-9-6-5-8-20(21)36-4)26(37-17-16-33)31-25(30-23)24-28-14-7-15-29-24/h5-15,33H,16-17H2,1-4H3,(H,30,31,32) CH$LINK: CAS 147536-97-8 CH$LINK: INCHIKEY GJPICJJJRGTNOD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000075; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrimidines and pyrimidine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109216.txt b/BAFG/MSBNK-BAFG-CSL2311109216.txt index 43028f7650c..6a7f8c40e11 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109216.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109216.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(CC(CC(N1C)(C)C)OC(=O)CCCCCCCCC(=O)OC)C CH$IUPAC: InChI=1S/C21H39NO4/c1-20(2)15-17(16-21(3,4)22(20)5)26-19(24)14-12-10-8-7-9-11-13-18(23)25-6/h17H,7-16H2,1-6H3 CH$LINK: CAS 82919-37-7 CH$LINK: INCHIKEY OTCWVYFQGYOYJO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000324; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109217.txt b/BAFG/MSBNK-BAFG-CSL2311109217.txt index 81eb2a33fa6..74a7368a4df 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109217.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109217.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(CC(CC(N1C)(C)C)OC(=O)CCCCCCCCC(=O)OC)C CH$IUPAC: InChI=1S/C21H39NO4/c1-20(2)15-17(16-21(3,4)22(20)5)26-19(24)14-12-10-8-7-9-11-13-18(23)25-6/h17H,7-16H2,1-6H3 CH$LINK: CAS 82919-37-7 CH$LINK: INCHIKEY OTCWVYFQGYOYJO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000324; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109218.txt b/BAFG/MSBNK-BAFG-CSL2311109218.txt index 22f5fffc499..d0a16470dac 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109218.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109218.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(CC(CC(N1C)(C)C)OC(=O)CCCCCCCCC(=O)OC)C CH$IUPAC: InChI=1S/C21H39NO4/c1-20(2)15-17(16-21(3,4)22(20)5)26-19(24)14-12-10-8-7-9-11-13-18(23)25-6/h17H,7-16H2,1-6H3 CH$LINK: CAS 82919-37-7 CH$LINK: INCHIKEY OTCWVYFQGYOYJO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000324; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109219.txt b/BAFG/MSBNK-BAFG-CSL2311109219.txt index 9f7ee715680..bf071818e38 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109219.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109219.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(CC(CC(N1C)(C)C)OC(=O)CCCCCCCCC(=O)OC)C CH$IUPAC: InChI=1S/C21H39NO4/c1-20(2)15-17(16-21(3,4)22(20)5)26-19(24)14-12-10-8-7-9-11-13-18(23)25-6/h17H,7-16H2,1-6H3 CH$LINK: CAS 82919-37-7 CH$LINK: INCHIKEY OTCWVYFQGYOYJO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000324; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109220.txt b/BAFG/MSBNK-BAFG-CSL2311109220.txt index f25bfa4aacd..3bd8e443c9b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109220.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109220.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(CC(CC(N1C)(C)C)OC(=O)CCCCCCCCC(=O)OC)C CH$IUPAC: InChI=1S/C21H39NO4/c1-20(2)15-17(16-21(3,4)22(20)5)26-19(24)14-12-10-8-7-9-11-13-18(23)25-6/h17H,7-16H2,1-6H3 CH$LINK: CAS 82919-37-7 CH$LINK: INCHIKEY OTCWVYFQGYOYJO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000324; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109221.txt b/BAFG/MSBNK-BAFG-CSL2311109221.txt index 86cbe9afa74..fc6ade954f0 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109221.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109221.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(CC(CC(N1C)(C)C)OC(=O)CCCCCCCCC(=O)OC)C CH$IUPAC: InChI=1S/C21H39NO4/c1-20(2)15-17(16-21(3,4)22(20)5)26-19(24)14-12-10-8-7-9-11-13-18(23)25-6/h17H,7-16H2,1-6H3 CH$LINK: CAS 82919-37-7 CH$LINK: INCHIKEY OTCWVYFQGYOYJO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000324; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109222.txt b/BAFG/MSBNK-BAFG-CSL2311109222.txt index c2543cdec8f..d5e4ba65bfe 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109222.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109222.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(CC(CC(N1C)(C)C)OC(=O)CCCCCCCCC(=O)OC)C CH$IUPAC: InChI=1S/C21H39NO4/c1-20(2)15-17(16-21(3,4)22(20)5)26-19(24)14-12-10-8-7-9-11-13-18(23)25-6/h17H,7-16H2,1-6H3 CH$LINK: CAS 82919-37-7 CH$LINK: INCHIKEY OTCWVYFQGYOYJO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000324; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109223.txt b/BAFG/MSBNK-BAFG-CSL2311109223.txt index 40fb8a2923e..adf40a3adea 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109223.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109223.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(CC(CC(N1C)(C)C)OC(=O)CCCCCCCCC(=O)OC)C CH$IUPAC: InChI=1S/C21H39NO4/c1-20(2)15-17(16-21(3,4)22(20)5)26-19(24)14-12-10-8-7-9-11-13-18(23)25-6/h17H,7-16H2,1-6H3 CH$LINK: CAS 82919-37-7 CH$LINK: INCHIKEY OTCWVYFQGYOYJO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000324; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109224.txt b/BAFG/MSBNK-BAFG-CSL2311109224.txt index 58f3f9dc167..74237ee6f8c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109224.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109224.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(CC(CC(N1C)(C)C)OC(=O)CCCCCCCCC(=O)OC)C CH$IUPAC: InChI=1S/C21H39NO4/c1-20(2)15-17(16-21(3,4)22(20)5)26-19(24)14-12-10-8-7-9-11-13-18(23)25-6/h17H,7-16H2,1-6H3 CH$LINK: CAS 82919-37-7 CH$LINK: INCHIKEY OTCWVYFQGYOYJO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000324; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109225.txt b/BAFG/MSBNK-BAFG-CSL2311109225.txt index e424ce01b2e..933261fe3e6 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109225.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109225.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(CC(CC(N1C)(C)C)OC(=O)CCCCCCCCC(=O)OC)C CH$IUPAC: InChI=1S/C21H39NO4/c1-20(2)15-17(16-21(3,4)22(20)5)26-19(24)14-12-10-8-7-9-11-13-18(23)25-6/h17H,7-16H2,1-6H3 CH$LINK: CAS 82919-37-7 CH$LINK: INCHIKEY OTCWVYFQGYOYJO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000324; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109226.txt b/BAFG/MSBNK-BAFG-CSL2311109226.txt index 5244c48975f..3ca4315eec5 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109226.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109226.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(CC(CC(N1C)(C)C)OC(=O)CCCCCCCCC(=O)OC)C CH$IUPAC: InChI=1S/C21H39NO4/c1-20(2)15-17(16-21(3,4)22(20)5)26-19(24)14-12-10-8-7-9-11-13-18(23)25-6/h17H,7-16H2,1-6H3 CH$LINK: CAS 82919-37-7 CH$LINK: INCHIKEY OTCWVYFQGYOYJO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000324; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109227.txt b/BAFG/MSBNK-BAFG-CSL2311109227.txt index 75076597f9f..c06fb8b2975 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109227.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109227.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(CC(CC(N1C)(C)C)OC(=O)CCCCCCCCC(=O)OC)C CH$IUPAC: InChI=1S/C21H39NO4/c1-20(2)15-17(16-21(3,4)22(20)5)26-19(24)14-12-10-8-7-9-11-13-18(23)25-6/h17H,7-16H2,1-6H3 CH$LINK: CAS 82919-37-7 CH$LINK: INCHIKEY OTCWVYFQGYOYJO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000324; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109228.txt b/BAFG/MSBNK-BAFG-CSL2311109228.txt index 8950698f0e6..a5131f8e69b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109228.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109228.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(CC(CC(N1C)(C)C)OC(=O)CCCCCCCCC(=O)OC)C CH$IUPAC: InChI=1S/C21H39NO4/c1-20(2)15-17(16-21(3,4)22(20)5)26-19(24)14-12-10-8-7-9-11-13-18(23)25-6/h17H,7-16H2,1-6H3 CH$LINK: CAS 82919-37-7 CH$LINK: INCHIKEY OTCWVYFQGYOYJO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000324; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109229.txt b/BAFG/MSBNK-BAFG-CSL2311109229.txt index c6da242436e..30c8a7b69b3 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109229.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109229.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(CC(CC(N1C)(C)C)OC(=O)CCCCCCCCC(=O)OC)C CH$IUPAC: InChI=1S/C21H39NO4/c1-20(2)15-17(16-21(3,4)22(20)5)26-19(24)14-12-10-8-7-9-11-13-18(23)25-6/h17H,7-16H2,1-6H3 CH$LINK: CAS 82919-37-7 CH$LINK: INCHIKEY OTCWVYFQGYOYJO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000324; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109230.txt b/BAFG/MSBNK-BAFG-CSL2311109230.txt index ef319841904..ee0247aa85f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109230.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109230.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(CC(CC(N1C)(C)C)OC(=O)CCCCCCCCC(=O)OC)C CH$IUPAC: InChI=1S/C21H39NO4/c1-20(2)15-17(16-21(3,4)22(20)5)26-19(24)14-12-10-8-7-9-11-13-18(23)25-6/h17H,7-16H2,1-6H3 CH$LINK: CAS 82919-37-7 CH$LINK: INCHIKEY OTCWVYFQGYOYJO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000324; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109231.txt b/BAFG/MSBNK-BAFG-CSL2311109231.txt index a6434ee3283..a490a907a5b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109231.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109231.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(CC(CC(N1C)(C)C)OC(=O)CCCCCCCCC(=O)OC)C CH$IUPAC: InChI=1S/C21H39NO4/c1-20(2)15-17(16-21(3,4)22(20)5)26-19(24)14-12-10-8-7-9-11-13-18(23)25-6/h17H,7-16H2,1-6H3 CH$LINK: CAS 82919-37-7 CH$LINK: INCHIKEY OTCWVYFQGYOYJO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000324; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109232.txt b/BAFG/MSBNK-BAFG-CSL2311109232.txt index 51d6e70d07a..9d174733d0a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109232.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109232.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(C(=O)NC(=O)N1)C CH$IUPAC: InChI=1S/C5H8N2O2/c1-5(2)3(8)6-4(9)7-5/h1-2H3,(H2,6,7,8,9) CH$LINK: CAS 77-71-4 CH$LINK: INCHIKEY YIROYDNZEPTFOL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000250; Organic compounds; Organoheterocyclic compounds; Azolidines; Imidazolidines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109233.txt b/BAFG/MSBNK-BAFG-CSL2311109233.txt index 10bc9489836..dc5e2cfcee2 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109233.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109233.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1(C(=O)NC(=O)N1)C CH$IUPAC: InChI=1S/C5H8N2O2/c1-5(2)3(8)6-4(9)7-5/h1-2H3,(H2,6,7,8,9) CH$LINK: CAS 77-71-4 CH$LINK: INCHIKEY YIROYDNZEPTFOL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000250; Organic compounds; Organoheterocyclic compounds; Azolidines; Imidazolidines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109234.txt b/BAFG/MSBNK-BAFG-CSL2311109234.txt index dfea7b3a4c5..cb7366d2a06 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109234.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109234.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC=C(C=C1)C(=O)O CH$IUPAC: InChI=1S/C8H8O2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3,(H,9,10) CH$LINK: CAS 99-94-5 CH$LINK: INCHIKEY LPNBBFKOUUSUDB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109235.txt b/BAFG/MSBNK-BAFG-CSL2311109235.txt index 5e9599b06a6..7aa0958a3b6 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109235.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109235.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC=C(C=C1)C(=O)O CH$IUPAC: InChI=1S/C8H8O2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3,(H,9,10) CH$LINK: CAS 99-94-5 CH$LINK: INCHIKEY LPNBBFKOUUSUDB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109236.txt b/BAFG/MSBNK-BAFG-CSL2311109236.txt index ceecc3e4887..b853b1b24a1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109236.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109236.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC=C(C=C1)C(=O)O CH$IUPAC: InChI=1S/C8H8O2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3,(H,9,10) CH$LINK: CAS 99-94-5 CH$LINK: INCHIKEY LPNBBFKOUUSUDB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109237.txt b/BAFG/MSBNK-BAFG-CSL2311109237.txt index dd51a96ab40..a87c4bad98f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109237.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109237.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC=C(C=C1)C(=O)O CH$IUPAC: InChI=1S/C8H8O2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3,(H,9,10) CH$LINK: CAS 99-94-5 CH$LINK: INCHIKEY LPNBBFKOUUSUDB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109238.txt b/BAFG/MSBNK-BAFG-CSL2311109238.txt index 248cc427d22..011e7acbe68 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109238.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109238.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC=C(C=C1)C(=O)O CH$IUPAC: InChI=1S/C8H8O2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3,(H,9,10) CH$LINK: CAS 99-94-5 CH$LINK: INCHIKEY LPNBBFKOUUSUDB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109239.txt b/BAFG/MSBNK-BAFG-CSL2311109239.txt index c00bd9a1ac2..a37ea1de21e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109239.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109239.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC=C(C=C1)C(=O)O CH$IUPAC: InChI=1S/C8H8O2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3,(H,9,10) CH$LINK: CAS 99-94-5 CH$LINK: INCHIKEY LPNBBFKOUUSUDB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109240.txt b/BAFG/MSBNK-BAFG-CSL2311109240.txt index dc7c8a7fa88..1287a24d858 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109240.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109240.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)C2=NC3=C(N2)C=CC=C3N CH$IUPAC: InChI=1S/C13H11N3/c14-10-7-4-8-11-12(10)16-13(15-11)9-5-2-1-3-6-9/h1-8H,14H2,(H,15,16) CH$LINK: CAS 313494-64-3 CH$LINK: INCHIKEY PVNHYDDCQMHWAL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000330; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; Phenylbenzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109241.txt b/BAFG/MSBNK-BAFG-CSL2311109241.txt index 4c08069e66b..a5bcf8f88a0 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109241.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109241.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)C2=NC3=C(N2)C=CC=C3N CH$IUPAC: InChI=1S/C13H11N3/c14-10-7-4-8-11-12(10)16-13(15-11)9-5-2-1-3-6-9/h1-8H,14H2,(H,15,16) CH$LINK: CAS 313494-64-3 CH$LINK: INCHIKEY PVNHYDDCQMHWAL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000330; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; Phenylbenzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109242.txt b/BAFG/MSBNK-BAFG-CSL2311109242.txt index 93052f0ae3a..e45bc371e6b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109242.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109242.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)C2=NC3=C(N2)C=CC=C3N CH$IUPAC: InChI=1S/C13H11N3/c14-10-7-4-8-11-12(10)16-13(15-11)9-5-2-1-3-6-9/h1-8H,14H2,(H,15,16) CH$LINK: CAS 313494-64-3 CH$LINK: INCHIKEY PVNHYDDCQMHWAL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000330; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; Phenylbenzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109243.txt b/BAFG/MSBNK-BAFG-CSL2311109243.txt index 1403575bf58..77eb5cf8179 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109243.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109243.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)C2=NC3=C(N2)C=CC=C3N CH$IUPAC: InChI=1S/C13H11N3/c14-10-7-4-8-11-12(10)16-13(15-11)9-5-2-1-3-6-9/h1-8H,14H2,(H,15,16) CH$LINK: CAS 313494-64-3 CH$LINK: INCHIKEY PVNHYDDCQMHWAL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000330; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; Phenylbenzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109244.txt b/BAFG/MSBNK-BAFG-CSL2311109244.txt index c693f2eed7e..3c362f7db4c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109244.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109244.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)C2=NC3=C(N2)C=CC=C3N CH$IUPAC: InChI=1S/C13H11N3/c14-10-7-4-8-11-12(10)16-13(15-11)9-5-2-1-3-6-9/h1-8H,14H2,(H,15,16) CH$LINK: CAS 313494-64-3 CH$LINK: INCHIKEY PVNHYDDCQMHWAL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000330; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; Phenylbenzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109245.txt b/BAFG/MSBNK-BAFG-CSL2311109245.txt index 3f0218b1dbe..d0911a1412f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109245.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109245.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)C2=NC3=C(N2)C=CC=C3N CH$IUPAC: InChI=1S/C13H11N3/c14-10-7-4-8-11-12(10)16-13(15-11)9-5-2-1-3-6-9/h1-8H,14H2,(H,15,16) CH$LINK: CAS 313494-64-3 CH$LINK: INCHIKEY PVNHYDDCQMHWAL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000330; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; Phenylbenzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109246.txt b/BAFG/MSBNK-BAFG-CSL2311109246.txt index c0d5bfbccd6..7bb596c15c3 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109246.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109246.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)C2=NC3=C(N2)C=CC=C3N CH$IUPAC: InChI=1S/C13H11N3/c14-10-7-4-8-11-12(10)16-13(15-11)9-5-2-1-3-6-9/h1-8H,14H2,(H,15,16) CH$LINK: CAS 313494-64-3 CH$LINK: INCHIKEY PVNHYDDCQMHWAL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000330; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; Phenylbenzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109247.txt b/BAFG/MSBNK-BAFG-CSL2311109247.txt index 05a55d2b9ef..d5dc78c76fc 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109247.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109247.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)C2=NC3=C(N2)C=CC=C3N CH$IUPAC: InChI=1S/C13H11N3/c14-10-7-4-8-11-12(10)16-13(15-11)9-5-2-1-3-6-9/h1-8H,14H2,(H,15,16) CH$LINK: CAS 313494-64-3 CH$LINK: INCHIKEY PVNHYDDCQMHWAL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000330; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; Phenylbenzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109248.txt b/BAFG/MSBNK-BAFG-CSL2311109248.txt index 91050d2e027..020a71146b6 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109248.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109248.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)C2=NC3=C(N2)C=CC=C3N CH$IUPAC: InChI=1S/C13H11N3/c14-10-7-4-8-11-12(10)16-13(15-11)9-5-2-1-3-6-9/h1-8H,14H2,(H,15,16) CH$LINK: CAS 313494-64-3 CH$LINK: INCHIKEY PVNHYDDCQMHWAL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000330; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; Phenylbenzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109249.txt b/BAFG/MSBNK-BAFG-CSL2311109249.txt index 00593c3b862..431a630dfc2 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109249.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109249.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)C2=NC3=C(N2)C=CC=C3N CH$IUPAC: InChI=1S/C13H11N3/c14-10-7-4-8-11-12(10)16-13(15-11)9-5-2-1-3-6-9/h1-8H,14H2,(H,15,16) CH$LINK: CAS 313494-64-3 CH$LINK: INCHIKEY PVNHYDDCQMHWAL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000330; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; Phenylbenzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109250.txt b/BAFG/MSBNK-BAFG-CSL2311109250.txt index 4254c629b97..69f6de67430 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109250.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109250.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)C2=NC3=C(N2)C=CC=C3N CH$IUPAC: InChI=1S/C13H11N3/c14-10-7-4-8-11-12(10)16-13(15-11)9-5-2-1-3-6-9/h1-8H,14H2,(H,15,16) CH$LINK: CAS 313494-64-3 CH$LINK: INCHIKEY PVNHYDDCQMHWAL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000330; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; Phenylbenzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109251.txt b/BAFG/MSBNK-BAFG-CSL2311109251.txt index 4d7395e52ec..9eb54cefe1d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109251.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109251.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)C2=NC3=C(N2)C=CC=C3N CH$IUPAC: InChI=1S/C13H11N3/c14-10-7-4-8-11-12(10)16-13(15-11)9-5-2-1-3-6-9/h1-8H,14H2,(H,15,16) CH$LINK: CAS 313494-64-3 CH$LINK: INCHIKEY PVNHYDDCQMHWAL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000330; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; Phenylbenzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109252.txt b/BAFG/MSBNK-BAFG-CSL2311109252.txt index 1fdf869051f..61b4e0b144f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109252.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109252.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)C2=NC3=C(N2)C=CC=C3N CH$IUPAC: InChI=1S/C13H11N3/c14-10-7-4-8-11-12(10)16-13(15-11)9-5-2-1-3-6-9/h1-8H,14H2,(H,15,16) CH$LINK: CAS 313494-64-3 CH$LINK: INCHIKEY PVNHYDDCQMHWAL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000330; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; Phenylbenzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109253.txt b/BAFG/MSBNK-BAFG-CSL2311109253.txt index 818aeb691e2..7403d672bae 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109253.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109253.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)C2=NC3=C(N2)C=CC=C3N CH$IUPAC: InChI=1S/C13H11N3/c14-10-7-4-8-11-12(10)16-13(15-11)9-5-2-1-3-6-9/h1-8H,14H2,(H,15,16) CH$LINK: CAS 313494-64-3 CH$LINK: INCHIKEY PVNHYDDCQMHWAL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000330; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; Phenylbenzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109254.txt b/BAFG/MSBNK-BAFG-CSL2311109254.txt index bda329d93a2..34b2911358c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109254.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109254.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)C2=NC3=C(N2)C=CC=C3N CH$IUPAC: InChI=1S/C13H11N3/c14-10-7-4-8-11-12(10)16-13(15-11)9-5-2-1-3-6-9/h1-8H,14H2,(H,15,16) CH$LINK: CAS 313494-64-3 CH$LINK: INCHIKEY PVNHYDDCQMHWAL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000330; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; Phenylbenzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109255.txt b/BAFG/MSBNK-BAFG-CSL2311109255.txt index d64d46d9385..85be903b726 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109255.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109255.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)C2=NC3=C(N2)C=CC=C3N CH$IUPAC: InChI=1S/C13H11N3/c14-10-7-4-8-11-12(10)16-13(15-11)9-5-2-1-3-6-9/h1-8H,14H2,(H,15,16) CH$LINK: CAS 313494-64-3 CH$LINK: INCHIKEY PVNHYDDCQMHWAL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000330; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; Phenylbenzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109258.txt b/BAFG/MSBNK-BAFG-CSL2311109258.txt index 3ba89359e74..dd6d12a49ea 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109258.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109258.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCNC(=O)OCC#CI CH$IUPAC: InChI=1S/C8H12INO2/c1-2-3-6-10-8(11)12-7-4-5-9/h2-3,6-7H2,1H3,(H,10,11) CH$LINK: CAS 55406-53-6 CH$LINK: INCHIKEY WYVVKGNFXHOCQV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002285; Organic compounds; Organic acids and derivatives; Carboximidic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109260.txt b/BAFG/MSBNK-BAFG-CSL2311109260.txt index e25c8b82476..8bc52fdf6c8 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109260.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109260.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCNC(=O)OCC#CI CH$IUPAC: InChI=1S/C8H12INO2/c1-2-3-6-10-8(11)12-7-4-5-9/h2-3,6-7H2,1H3,(H,10,11) CH$LINK: CAS 55406-53-6 CH$LINK: INCHIKEY WYVVKGNFXHOCQV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002285; Organic compounds; Organic acids and derivatives; Carboximidic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109261.txt b/BAFG/MSBNK-BAFG-CSL2311109261.txt index 95455e7c6af..2b3b510f201 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109261.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109261.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCNC(=O)OCC#CI CH$IUPAC: InChI=1S/C8H12INO2/c1-2-3-6-10-8(11)12-7-4-5-9/h2-3,6-7H2,1H3,(H,10,11) CH$LINK: CAS 55406-53-6 CH$LINK: INCHIKEY WYVVKGNFXHOCQV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002285; Organic compounds; Organic acids and derivatives; Carboximidic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109263.txt b/BAFG/MSBNK-BAFG-CSL2311109263.txt index c73d62a4681..e00155e0c74 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109263.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109263.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCNC(=O)OCC#CI CH$IUPAC: InChI=1S/C8H12INO2/c1-2-3-6-10-8(11)12-7-4-5-9/h2-3,6-7H2,1H3,(H,10,11) CH$LINK: CAS 55406-53-6 CH$LINK: INCHIKEY WYVVKGNFXHOCQV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002285; Organic compounds; Organic acids and derivatives; Carboximidic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109264.txt b/BAFG/MSBNK-BAFG-CSL2311109264.txt index 76477f0c669..74447174b32 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109264.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109264.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCNC(=O)OCC#CI CH$IUPAC: InChI=1S/C8H12INO2/c1-2-3-6-10-8(11)12-7-4-5-9/h2-3,6-7H2,1H3,(H,10,11) CH$LINK: CAS 55406-53-6 CH$LINK: INCHIKEY WYVVKGNFXHOCQV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002285; Organic compounds; Organic acids and derivatives; Carboximidic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109265.txt b/BAFG/MSBNK-BAFG-CSL2311109265.txt index a9b7d3d691b..74f98ff9b34 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109265.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109265.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCNC(=O)OCC#CI CH$IUPAC: InChI=1S/C8H12INO2/c1-2-3-6-10-8(11)12-7-4-5-9/h2-3,6-7H2,1H3,(H,10,11) CH$LINK: CAS 55406-53-6 CH$LINK: INCHIKEY WYVVKGNFXHOCQV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002285; Organic compounds; Organic acids and derivatives; Carboximidic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109266.txt b/BAFG/MSBNK-BAFG-CSL2311109266.txt index f60dc0f6bcd..7157c796333 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109266.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109266.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCNC(=O)OCC#CI CH$IUPAC: InChI=1S/C8H12INO2/c1-2-3-6-10-8(11)12-7-4-5-9/h2-3,6-7H2,1H3,(H,10,11) CH$LINK: CAS 55406-53-6 CH$LINK: INCHIKEY WYVVKGNFXHOCQV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002285; Organic compounds; Organic acids and derivatives; Carboximidic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109267.txt b/BAFG/MSBNK-BAFG-CSL2311109267.txt index 1a1732b3535..d4dfc014265 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109267.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109267.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCNC(=O)OCC#CI CH$IUPAC: InChI=1S/C8H12INO2/c1-2-3-6-10-8(11)12-7-4-5-9/h2-3,6-7H2,1H3,(H,10,11) CH$LINK: CAS 55406-53-6 CH$LINK: INCHIKEY WYVVKGNFXHOCQV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002285; Organic compounds; Organic acids and derivatives; Carboximidic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109269.txt b/BAFG/MSBNK-BAFG-CSL2311109269.txt index 8f25e343e2b..1ec5890c897 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109269.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109269.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCNC(=O)OCC#CI CH$IUPAC: InChI=1S/C8H12INO2/c1-2-3-6-10-8(11)12-7-4-5-9/h2-3,6-7H2,1H3,(H,10,11) CH$LINK: CAS 55406-53-6 CH$LINK: INCHIKEY WYVVKGNFXHOCQV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002285; Organic compounds; Organic acids and derivatives; Carboximidic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109270.txt b/BAFG/MSBNK-BAFG-CSL2311109270.txt index 68e498bfeae..66455255325 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109270.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109270.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCNC(=O)OCC#CI CH$IUPAC: InChI=1S/C8H12INO2/c1-2-3-6-10-8(11)12-7-4-5-9/h2-3,6-7H2,1H3,(H,10,11) CH$LINK: CAS 55406-53-6 CH$LINK: INCHIKEY WYVVKGNFXHOCQV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002285; Organic compounds; Organic acids and derivatives; Carboximidic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109271.txt b/BAFG/MSBNK-BAFG-CSL2311109271.txt index 01a657787f1..ee0f484c189 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109271.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109271.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCNC(=O)OCC#CI CH$IUPAC: InChI=1S/C8H12INO2/c1-2-3-6-10-8(11)12-7-4-5-9/h2-3,6-7H2,1H3,(H,10,11) CH$LINK: CAS 55406-53-6 CH$LINK: INCHIKEY WYVVKGNFXHOCQV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002285; Organic compounds; Organic acids and derivatives; Carboximidic acids and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109272.txt b/BAFG/MSBNK-BAFG-CSL2311109272.txt index b6454c5816b..633bd93ceb1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109272.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109272.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(=C(C=C1)O)N2N=C3C=CC=CC3=N2 CH$IUPAC: InChI=1S/C13H11N3O/c1-9-6-7-13(17)12(8-9)16-14-10-4-2-3-5-11(10)15-16/h2-8,17H,1H3 CH$LINK: CAS 2440-22-4 CH$LINK: INCHIKEY MCPKSFINULVDNX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000099; Organic compounds; Organoheterocyclic compounds; Azoles; Triazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109273.txt b/BAFG/MSBNK-BAFG-CSL2311109273.txt index 42b29caa92f..ed39ad9c56a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109273.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109273.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(=C(C=C1)O)N2N=C3C=CC=CC3=N2 CH$IUPAC: InChI=1S/C13H11N3O/c1-9-6-7-13(17)12(8-9)16-14-10-4-2-3-5-11(10)15-16/h2-8,17H,1H3 CH$LINK: CAS 2440-22-4 CH$LINK: INCHIKEY MCPKSFINULVDNX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000099; Organic compounds; Organoheterocyclic compounds; Azoles; Triazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109274.txt b/BAFG/MSBNK-BAFG-CSL2311109274.txt index cf8395c4230..f4924bba479 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109274.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109274.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(=C(C=C1)O)N2N=C3C=CC=CC3=N2 CH$IUPAC: InChI=1S/C13H11N3O/c1-9-6-7-13(17)12(8-9)16-14-10-4-2-3-5-11(10)15-16/h2-8,17H,1H3 CH$LINK: CAS 2440-22-4 CH$LINK: INCHIKEY MCPKSFINULVDNX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000099; Organic compounds; Organoheterocyclic compounds; Azoles; Triazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109275.txt b/BAFG/MSBNK-BAFG-CSL2311109275.txt index d5321ba69c5..69b1daeb6f2 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109275.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109275.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(=C(C=C1)O)N2N=C3C=CC=CC3=N2 CH$IUPAC: InChI=1S/C13H11N3O/c1-9-6-7-13(17)12(8-9)16-14-10-4-2-3-5-11(10)15-16/h2-8,17H,1H3 CH$LINK: CAS 2440-22-4 CH$LINK: INCHIKEY MCPKSFINULVDNX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000099; Organic compounds; Organoheterocyclic compounds; Azoles; Triazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109276.txt b/BAFG/MSBNK-BAFG-CSL2311109276.txt index 1f279d62d79..1343b921e87 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109276.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109276.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(=C(C=C1)O)N2N=C3C=CC=CC3=N2 CH$IUPAC: InChI=1S/C13H11N3O/c1-9-6-7-13(17)12(8-9)16-14-10-4-2-3-5-11(10)15-16/h2-8,17H,1H3 CH$LINK: CAS 2440-22-4 CH$LINK: INCHIKEY MCPKSFINULVDNX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000099; Organic compounds; Organoheterocyclic compounds; Azoles; Triazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109277.txt b/BAFG/MSBNK-BAFG-CSL2311109277.txt index c50cfe621d5..9ccce881fb2 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109277.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109277.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(=C(C=C1)O)N2N=C3C=CC=CC3=N2 CH$IUPAC: InChI=1S/C13H11N3O/c1-9-6-7-13(17)12(8-9)16-14-10-4-2-3-5-11(10)15-16/h2-8,17H,1H3 CH$LINK: CAS 2440-22-4 CH$LINK: INCHIKEY MCPKSFINULVDNX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000099; Organic compounds; Organoheterocyclic compounds; Azoles; Triazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109278.txt b/BAFG/MSBNK-BAFG-CSL2311109278.txt index 78556db2dae..76db0d5b1b3 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109278.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109278.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(=C(C=C1)O)N2N=C3C=CC=CC3=N2 CH$IUPAC: InChI=1S/C13H11N3O/c1-9-6-7-13(17)12(8-9)16-14-10-4-2-3-5-11(10)15-16/h2-8,17H,1H3 CH$LINK: CAS 2440-22-4 CH$LINK: INCHIKEY MCPKSFINULVDNX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000099; Organic compounds; Organoheterocyclic compounds; Azoles; Triazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109279.txt b/BAFG/MSBNK-BAFG-CSL2311109279.txt index cbfecedcbd3..a4af6d359e9 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109279.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109279.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(=C(C=C1)O)N2N=C3C=CC=CC3=N2 CH$IUPAC: InChI=1S/C13H11N3O/c1-9-6-7-13(17)12(8-9)16-14-10-4-2-3-5-11(10)15-16/h2-8,17H,1H3 CH$LINK: CAS 2440-22-4 CH$LINK: INCHIKEY MCPKSFINULVDNX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000099; Organic compounds; Organoheterocyclic compounds; Azoles; Triazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109280.txt b/BAFG/MSBNK-BAFG-CSL2311109280.txt index 6fe36332c75..7386b21fcad 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109280.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109280.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(=C(C=C1)O)N2N=C3C=CC=CC3=N2 CH$IUPAC: InChI=1S/C13H11N3O/c1-9-6-7-13(17)12(8-9)16-14-10-4-2-3-5-11(10)15-16/h2-8,17H,1H3 CH$LINK: CAS 2440-22-4 CH$LINK: INCHIKEY MCPKSFINULVDNX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000099; Organic compounds; Organoheterocyclic compounds; Azoles; Triazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109281.txt b/BAFG/MSBNK-BAFG-CSL2311109281.txt index d1b57110ae7..282b126d753 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109281.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109281.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(=C(C=C1)O)N2N=C3C=CC=CC3=N2 CH$IUPAC: InChI=1S/C13H11N3O/c1-9-6-7-13(17)12(8-9)16-14-10-4-2-3-5-11(10)15-16/h2-8,17H,1H3 CH$LINK: CAS 2440-22-4 CH$LINK: INCHIKEY MCPKSFINULVDNX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000099; Organic compounds; Organoheterocyclic compounds; Azoles; Triazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109282.txt b/BAFG/MSBNK-BAFG-CSL2311109282.txt index ee7fc210be0..7ad78d832f6 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109282.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109282.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(=C(C=C1)O)N2N=C3C=CC=CC3=N2 CH$IUPAC: InChI=1S/C13H11N3O/c1-9-6-7-13(17)12(8-9)16-14-10-4-2-3-5-11(10)15-16/h2-8,17H,1H3 CH$LINK: CAS 2440-22-4 CH$LINK: INCHIKEY MCPKSFINULVDNX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000099; Organic compounds; Organoheterocyclic compounds; Azoles; Triazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109283.txt b/BAFG/MSBNK-BAFG-CSL2311109283.txt index 96d5facc1a0..d456227d2d4 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109283.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109283.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(=C(C=C1)O)N2N=C3C=CC=CC3=N2 CH$IUPAC: InChI=1S/C13H11N3O/c1-9-6-7-13(17)12(8-9)16-14-10-4-2-3-5-11(10)15-16/h2-8,17H,1H3 CH$LINK: CAS 2440-22-4 CH$LINK: INCHIKEY MCPKSFINULVDNX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000099; Organic compounds; Organoheterocyclic compounds; Azoles; Triazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109284.txt b/BAFG/MSBNK-BAFG-CSL2311109284.txt index f901d61d330..fdb62aa789a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109284.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109284.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(=C(C=C1)O)N2N=C3C=CC=CC3=N2 CH$IUPAC: InChI=1S/C13H11N3O/c1-9-6-7-13(17)12(8-9)16-14-10-4-2-3-5-11(10)15-16/h2-8,17H,1H3 CH$LINK: CAS 2440-22-4 CH$LINK: INCHIKEY MCPKSFINULVDNX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000099; Organic compounds; Organoheterocyclic compounds; Azoles; Triazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109285.txt b/BAFG/MSBNK-BAFG-CSL2311109285.txt index 5dd98f8c3d2..33ffc38e6ad 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109285.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109285.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(=C(C=C1)O)N2N=C3C=CC=CC3=N2 CH$IUPAC: InChI=1S/C13H11N3O/c1-9-6-7-13(17)12(8-9)16-14-10-4-2-3-5-11(10)15-16/h2-8,17H,1H3 CH$LINK: CAS 2440-22-4 CH$LINK: INCHIKEY MCPKSFINULVDNX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000099; Organic compounds; Organoheterocyclic compounds; Azoles; Triazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109286.txt b/BAFG/MSBNK-BAFG-CSL2311109286.txt index 424038f1f55..9366ae555a6 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109286.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109286.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(=C(C=C1)O)N2N=C3C=CC=CC3=N2 CH$IUPAC: InChI=1S/C13H11N3O/c1-9-6-7-13(17)12(8-9)16-14-10-4-2-3-5-11(10)15-16/h2-8,17H,1H3 CH$LINK: CAS 2440-22-4 CH$LINK: INCHIKEY MCPKSFINULVDNX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000099; Organic compounds; Organoheterocyclic compounds; Azoles; Triazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109287.txt b/BAFG/MSBNK-BAFG-CSL2311109287.txt index 51159ceab26..b151f064344 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109287.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109287.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(=C(C=C1)O)N2N=C3C=CC=CC3=N2 CH$IUPAC: InChI=1S/C13H11N3O/c1-9-6-7-13(17)12(8-9)16-14-10-4-2-3-5-11(10)15-16/h2-8,17H,1H3 CH$LINK: CAS 2440-22-4 CH$LINK: INCHIKEY MCPKSFINULVDNX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000099; Organic compounds; Organoheterocyclic compounds; Azoles; Triazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109288.txt b/BAFG/MSBNK-BAFG-CSL2311109288.txt index 9439bed76cb..10419572070 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109288.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109288.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC=C(C=C1)C2=NC3=CC=CC=C3N2 CH$IUPAC: InChI=1S/C14H12N2/c1-10-6-8-11(9-7-10)14-15-12-4-2-3-5-13(12)16-14/h2-9H,1H3,(H,15,16) CH$LINK: CAS 120-03-6 CH$LINK: INCHIKEY YJSWQFYMPODDTQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000330; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; Phenylbenzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109289.txt b/BAFG/MSBNK-BAFG-CSL2311109289.txt index 1c32490df50..5a482955171 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109289.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109289.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC=C(C=C1)C2=NC3=CC=CC=C3N2 CH$IUPAC: InChI=1S/C14H12N2/c1-10-6-8-11(9-7-10)14-15-12-4-2-3-5-13(12)16-14/h2-9H,1H3,(H,15,16) CH$LINK: CAS 120-03-6 CH$LINK: INCHIKEY YJSWQFYMPODDTQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000330; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; Phenylbenzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109290.txt b/BAFG/MSBNK-BAFG-CSL2311109290.txt index ebdfca16aad..83107162700 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109290.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109290.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC=C(C=C1)C2=NC3=CC=CC=C3N2 CH$IUPAC: InChI=1S/C14H12N2/c1-10-6-8-11(9-7-10)14-15-12-4-2-3-5-13(12)16-14/h2-9H,1H3,(H,15,16) CH$LINK: CAS 120-03-6 CH$LINK: INCHIKEY YJSWQFYMPODDTQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000330; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; Phenylbenzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109291.txt b/BAFG/MSBNK-BAFG-CSL2311109291.txt index 0d9d89df99f..ff9cf322f5a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109291.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109291.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC=C(C=C1)C2=NC3=CC=CC=C3N2 CH$IUPAC: InChI=1S/C14H12N2/c1-10-6-8-11(9-7-10)14-15-12-4-2-3-5-13(12)16-14/h2-9H,1H3,(H,15,16) CH$LINK: CAS 120-03-6 CH$LINK: INCHIKEY YJSWQFYMPODDTQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000330; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; Phenylbenzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109292.txt b/BAFG/MSBNK-BAFG-CSL2311109292.txt index ae90fa2779a..830d62304ea 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109292.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109292.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC=C(C=C1)C2=NC3=CC=CC=C3N2 CH$IUPAC: InChI=1S/C14H12N2/c1-10-6-8-11(9-7-10)14-15-12-4-2-3-5-13(12)16-14/h2-9H,1H3,(H,15,16) CH$LINK: CAS 120-03-6 CH$LINK: INCHIKEY YJSWQFYMPODDTQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000330; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; Phenylbenzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109293.txt b/BAFG/MSBNK-BAFG-CSL2311109293.txt index 205b90e6102..96ad2c3b9bc 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109293.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109293.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC=C(C=C1)C2=NC3=CC=CC=C3N2 CH$IUPAC: InChI=1S/C14H12N2/c1-10-6-8-11(9-7-10)14-15-12-4-2-3-5-13(12)16-14/h2-9H,1H3,(H,15,16) CH$LINK: CAS 120-03-6 CH$LINK: INCHIKEY YJSWQFYMPODDTQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000330; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; Phenylbenzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109294.txt b/BAFG/MSBNK-BAFG-CSL2311109294.txt index 8b47c2cb90d..cdb3de6831f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109294.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109294.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC=C(C=C1)C2=NC3=CC=CC=C3N2 CH$IUPAC: InChI=1S/C14H12N2/c1-10-6-8-11(9-7-10)14-15-12-4-2-3-5-13(12)16-14/h2-9H,1H3,(H,15,16) CH$LINK: CAS 120-03-6 CH$LINK: INCHIKEY YJSWQFYMPODDTQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000330; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; Phenylbenzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109295.txt b/BAFG/MSBNK-BAFG-CSL2311109295.txt index d3def5b5f77..1df473eec96 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109295.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109295.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC=C(C=C1)C2=NC3=CC=CC=C3N2 CH$IUPAC: InChI=1S/C14H12N2/c1-10-6-8-11(9-7-10)14-15-12-4-2-3-5-13(12)16-14/h2-9H,1H3,(H,15,16) CH$LINK: CAS 120-03-6 CH$LINK: INCHIKEY YJSWQFYMPODDTQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000330; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; Phenylbenzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109296.txt b/BAFG/MSBNK-BAFG-CSL2311109296.txt index 983f248528f..087d53fa87f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109296.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109296.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC=C(C=C1)C2=NC3=CC=CC=C3N2 CH$IUPAC: InChI=1S/C14H12N2/c1-10-6-8-11(9-7-10)14-15-12-4-2-3-5-13(12)16-14/h2-9H,1H3,(H,15,16) CH$LINK: CAS 120-03-6 CH$LINK: INCHIKEY YJSWQFYMPODDTQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000330; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; Phenylbenzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109297.txt b/BAFG/MSBNK-BAFG-CSL2311109297.txt index 7974a161d70..cdb18b7e643 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109297.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109297.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC=C(C=C1)C2=NC3=CC=CC=C3N2 CH$IUPAC: InChI=1S/C14H12N2/c1-10-6-8-11(9-7-10)14-15-12-4-2-3-5-13(12)16-14/h2-9H,1H3,(H,15,16) CH$LINK: CAS 120-03-6 CH$LINK: INCHIKEY YJSWQFYMPODDTQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000330; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; Phenylbenzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109298.txt b/BAFG/MSBNK-BAFG-CSL2311109298.txt index f1b394daf0a..12d59ddb9b0 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109298.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109298.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC=C(C=C1)C2=NC3=CC=CC=C3N2 CH$IUPAC: InChI=1S/C14H12N2/c1-10-6-8-11(9-7-10)14-15-12-4-2-3-5-13(12)16-14/h2-9H,1H3,(H,15,16) CH$LINK: CAS 120-03-6 CH$LINK: INCHIKEY YJSWQFYMPODDTQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000330; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; Phenylbenzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109299.txt b/BAFG/MSBNK-BAFG-CSL2311109299.txt index 5037f457efe..e4f5d32f318 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109299.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109299.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC=C(C=C1)C2=NC3=CC=CC=C3N2 CH$IUPAC: InChI=1S/C14H12N2/c1-10-6-8-11(9-7-10)14-15-12-4-2-3-5-13(12)16-14/h2-9H,1H3,(H,15,16) CH$LINK: CAS 120-03-6 CH$LINK: INCHIKEY YJSWQFYMPODDTQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000330; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; Phenylbenzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109300.txt b/BAFG/MSBNK-BAFG-CSL2311109300.txt index 805e6c35606..aa9f003d619 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109300.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109300.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC=C(C=C1)C2=NC3=CC=CC=C3N2 CH$IUPAC: InChI=1S/C14H12N2/c1-10-6-8-11(9-7-10)14-15-12-4-2-3-5-13(12)16-14/h2-9H,1H3,(H,15,16) CH$LINK: CAS 120-03-6 CH$LINK: INCHIKEY YJSWQFYMPODDTQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000330; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; Phenylbenzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109301.txt b/BAFG/MSBNK-BAFG-CSL2311109301.txt index ec8d2ebadca..4b7a2e7ebdb 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109301.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109301.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC=C(C=C1)C2=NC3=CC=CC=C3N2 CH$IUPAC: InChI=1S/C14H12N2/c1-10-6-8-11(9-7-10)14-15-12-4-2-3-5-13(12)16-14/h2-9H,1H3,(H,15,16) CH$LINK: CAS 120-03-6 CH$LINK: INCHIKEY YJSWQFYMPODDTQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000330; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; Phenylbenzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109302.txt b/BAFG/MSBNK-BAFG-CSL2311109302.txt index cab5c44869a..29c0ced54a7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109302.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109302.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC=C(C=C1)C2=NC3=CC=CC=C3N2 CH$IUPAC: InChI=1S/C14H12N2/c1-10-6-8-11(9-7-10)14-15-12-4-2-3-5-13(12)16-14/h2-9H,1H3,(H,15,16) CH$LINK: CAS 120-03-6 CH$LINK: INCHIKEY YJSWQFYMPODDTQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000330; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; Phenylbenzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109303.txt b/BAFG/MSBNK-BAFG-CSL2311109303.txt index e02cbda3853..ac3a2ca117b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109303.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109303.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC=C(C=C1)C2=NC3=CC=CC=C3N2 CH$IUPAC: InChI=1S/C14H12N2/c1-10-6-8-11(9-7-10)14-15-12-4-2-3-5-13(12)16-14/h2-9H,1H3,(H,15,16) CH$LINK: CAS 120-03-6 CH$LINK: INCHIKEY YJSWQFYMPODDTQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000330; Organic compounds; Organoheterocyclic compounds; Benzimidazoles; Phenylbenzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109304.txt b/BAFG/MSBNK-BAFG-CSL2311109304.txt index 6471b3b8a3f..d2cfa933f6b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109304.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109304.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)C1=NN(C(C1)(C)C(=O)OCC)C2=C(C=C(C=C2)Cl)Cl CH$IUPAC: InChI=1S/C16H18Cl2N2O4/c1-4-23-14(21)12-9-16(3,15(22)24-5-2)20(19-12)13-7-6-10(17)8-11(13)18/h6-8H,4-5,9H2,1-3H3 CH$LINK: CAS 135590-91-9 CH$LINK: INCHIKEY OPGCOAPTHCZZIW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109305.txt b/BAFG/MSBNK-BAFG-CSL2311109305.txt index aebaa7f677e..f5ef0803158 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109305.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109305.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)C1=NN(C(C1)(C)C(=O)OCC)C2=C(C=C(C=C2)Cl)Cl CH$IUPAC: InChI=1S/C16H18Cl2N2O4/c1-4-23-14(21)12-9-16(3,15(22)24-5-2)20(19-12)13-7-6-10(17)8-11(13)18/h6-8H,4-5,9H2,1-3H3 CH$LINK: CAS 135590-91-9 CH$LINK: INCHIKEY OPGCOAPTHCZZIW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109306.txt b/BAFG/MSBNK-BAFG-CSL2311109306.txt index 65d344a1093..35d3c499fd1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109306.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109306.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)C1=NN(C(C1)(C)C(=O)OCC)C2=C(C=C(C=C2)Cl)Cl CH$IUPAC: InChI=1S/C16H18Cl2N2O4/c1-4-23-14(21)12-9-16(3,15(22)24-5-2)20(19-12)13-7-6-10(17)8-11(13)18/h6-8H,4-5,9H2,1-3H3 CH$LINK: CAS 135590-91-9 CH$LINK: INCHIKEY OPGCOAPTHCZZIW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109307.txt b/BAFG/MSBNK-BAFG-CSL2311109307.txt index c2014e89eaf..5fd8396ba73 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109307.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109307.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)C1=NN(C(C1)(C)C(=O)OCC)C2=C(C=C(C=C2)Cl)Cl CH$IUPAC: InChI=1S/C16H18Cl2N2O4/c1-4-23-14(21)12-9-16(3,15(22)24-5-2)20(19-12)13-7-6-10(17)8-11(13)18/h6-8H,4-5,9H2,1-3H3 CH$LINK: CAS 135590-91-9 CH$LINK: INCHIKEY OPGCOAPTHCZZIW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109308.txt b/BAFG/MSBNK-BAFG-CSL2311109308.txt index 7938b0a0bef..5f2a5cdba63 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109308.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109308.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)C1=NN(C(C1)(C)C(=O)OCC)C2=C(C=C(C=C2)Cl)Cl CH$IUPAC: InChI=1S/C16H18Cl2N2O4/c1-4-23-14(21)12-9-16(3,15(22)24-5-2)20(19-12)13-7-6-10(17)8-11(13)18/h6-8H,4-5,9H2,1-3H3 CH$LINK: CAS 135590-91-9 CH$LINK: INCHIKEY OPGCOAPTHCZZIW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109309.txt b/BAFG/MSBNK-BAFG-CSL2311109309.txt index c2f7da19ac4..967865cd557 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109309.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109309.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)C1=NN(C(C1)(C)C(=O)OCC)C2=C(C=C(C=C2)Cl)Cl CH$IUPAC: InChI=1S/C16H18Cl2N2O4/c1-4-23-14(21)12-9-16(3,15(22)24-5-2)20(19-12)13-7-6-10(17)8-11(13)18/h6-8H,4-5,9H2,1-3H3 CH$LINK: CAS 135590-91-9 CH$LINK: INCHIKEY OPGCOAPTHCZZIW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109310.txt b/BAFG/MSBNK-BAFG-CSL2311109310.txt index 3fb38dde743..031805aac53 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109310.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109310.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)C1=NN(C(C1)(C)C(=O)OCC)C2=C(C=C(C=C2)Cl)Cl CH$IUPAC: InChI=1S/C16H18Cl2N2O4/c1-4-23-14(21)12-9-16(3,15(22)24-5-2)20(19-12)13-7-6-10(17)8-11(13)18/h6-8H,4-5,9H2,1-3H3 CH$LINK: CAS 135590-91-9 CH$LINK: INCHIKEY OPGCOAPTHCZZIW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109311.txt b/BAFG/MSBNK-BAFG-CSL2311109311.txt index c64079e2274..2ab70ce976c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109311.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109311.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)C1=NN(C(C1)(C)C(=O)OCC)C2=C(C=C(C=C2)Cl)Cl CH$IUPAC: InChI=1S/C16H18Cl2N2O4/c1-4-23-14(21)12-9-16(3,15(22)24-5-2)20(19-12)13-7-6-10(17)8-11(13)18/h6-8H,4-5,9H2,1-3H3 CH$LINK: CAS 135590-91-9 CH$LINK: INCHIKEY OPGCOAPTHCZZIW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109312.txt b/BAFG/MSBNK-BAFG-CSL2311109312.txt index 01d646e53b6..4f8954ecc0b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109312.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109312.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)C1=NN(C(C1)(C)C(=O)OCC)C2=C(C=C(C=C2)Cl)Cl CH$IUPAC: InChI=1S/C16H18Cl2N2O4/c1-4-23-14(21)12-9-16(3,15(22)24-5-2)20(19-12)13-7-6-10(17)8-11(13)18/h6-8H,4-5,9H2,1-3H3 CH$LINK: CAS 135590-91-9 CH$LINK: INCHIKEY OPGCOAPTHCZZIW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109313.txt b/BAFG/MSBNK-BAFG-CSL2311109313.txt index d6f4988fae5..7761dc9b15d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109313.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109313.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)C1=NN(C(C1)(C)C(=O)OCC)C2=C(C=C(C=C2)Cl)Cl CH$IUPAC: InChI=1S/C16H18Cl2N2O4/c1-4-23-14(21)12-9-16(3,15(22)24-5-2)20(19-12)13-7-6-10(17)8-11(13)18/h6-8H,4-5,9H2,1-3H3 CH$LINK: CAS 135590-91-9 CH$LINK: INCHIKEY OPGCOAPTHCZZIW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109314.txt b/BAFG/MSBNK-BAFG-CSL2311109314.txt index 918d9f8738c..2d3e92e1564 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109314.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109314.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)C1=NN(C(C1)(C)C(=O)OCC)C2=C(C=C(C=C2)Cl)Cl CH$IUPAC: InChI=1S/C16H18Cl2N2O4/c1-4-23-14(21)12-9-16(3,15(22)24-5-2)20(19-12)13-7-6-10(17)8-11(13)18/h6-8H,4-5,9H2,1-3H3 CH$LINK: CAS 135590-91-9 CH$LINK: INCHIKEY OPGCOAPTHCZZIW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109315.txt b/BAFG/MSBNK-BAFG-CSL2311109315.txt index eab88c41622..e0cbb398d69 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109315.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109315.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)C1=NN(C(C1)(C)C(=O)OCC)C2=C(C=C(C=C2)Cl)Cl CH$IUPAC: InChI=1S/C16H18Cl2N2O4/c1-4-23-14(21)12-9-16(3,15(22)24-5-2)20(19-12)13-7-6-10(17)8-11(13)18/h6-8H,4-5,9H2,1-3H3 CH$LINK: CAS 135590-91-9 CH$LINK: INCHIKEY OPGCOAPTHCZZIW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109316.txt b/BAFG/MSBNK-BAFG-CSL2311109316.txt index 41e0e6cb297..0a0d5f88d51 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109316.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109316.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)C1=NN(C(C1)(C)C(=O)OCC)C2=C(C=C(C=C2)Cl)Cl CH$IUPAC: InChI=1S/C16H18Cl2N2O4/c1-4-23-14(21)12-9-16(3,15(22)24-5-2)20(19-12)13-7-6-10(17)8-11(13)18/h6-8H,4-5,9H2,1-3H3 CH$LINK: CAS 135590-91-9 CH$LINK: INCHIKEY OPGCOAPTHCZZIW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109317.txt b/BAFG/MSBNK-BAFG-CSL2311109317.txt index 004a0380a16..9fff75cc475 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109317.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109317.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)C1=NN(C(C1)(C)C(=O)OCC)C2=C(C=C(C=C2)Cl)Cl CH$IUPAC: InChI=1S/C16H18Cl2N2O4/c1-4-23-14(21)12-9-16(3,15(22)24-5-2)20(19-12)13-7-6-10(17)8-11(13)18/h6-8H,4-5,9H2,1-3H3 CH$LINK: CAS 135590-91-9 CH$LINK: INCHIKEY OPGCOAPTHCZZIW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109318.txt b/BAFG/MSBNK-BAFG-CSL2311109318.txt index 185b8615790..4c1e0469dbc 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109318.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109318.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)C1=NN(C(C1)(C)C(=O)OCC)C2=C(C=C(C=C2)Cl)Cl CH$IUPAC: InChI=1S/C16H18Cl2N2O4/c1-4-23-14(21)12-9-16(3,15(22)24-5-2)20(19-12)13-7-6-10(17)8-11(13)18/h6-8H,4-5,9H2,1-3H3 CH$LINK: CAS 135590-91-9 CH$LINK: INCHIKEY OPGCOAPTHCZZIW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109319.txt b/BAFG/MSBNK-BAFG-CSL2311109319.txt index c2e44f0d495..69c29527e56 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109319.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109319.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC(=O)C1=NN(C(C1)(C)C(=O)OCC)C2=C(C=C(C=C2)Cl)Cl CH$IUPAC: InChI=1S/C16H18Cl2N2O4/c1-4-23-14(21)12-9-16(3,15(22)24-5-2)20(19-12)13-7-6-10(17)8-11(13)18/h6-8H,4-5,9H2,1-3H3 CH$LINK: CAS 135590-91-9 CH$LINK: INCHIKEY OPGCOAPTHCZZIW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109320.txt b/BAFG/MSBNK-BAFG-CSL2311109320.txt index 7ba4ca1f804..717ebd26721 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109320.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109320.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)CC(C1=CC=C(C=C1)O)C2(CCCCC2)O CH$IUPAC: InChI=1S/C16H25NO2/c1-17(2)12-15(13-6-8-14(18)9-7-13)16(19)10-4-3-5-11-16/h6-9,15,18-19H,3-5,10-12H2,1-2H3 CH$LINK: CAS 93413-62-8 CH$LINK: INCHIKEY KYYIDSXMWOZKMP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000129; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Alcohols and polyols AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109321.txt b/BAFG/MSBNK-BAFG-CSL2311109321.txt index a0a2b0b3ab5..f4bb2094646 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109321.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109321.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)CC(C1=CC=C(C=C1)O)C2(CCCCC2)O CH$IUPAC: InChI=1S/C16H25NO2/c1-17(2)12-15(13-6-8-14(18)9-7-13)16(19)10-4-3-5-11-16/h6-9,15,18-19H,3-5,10-12H2,1-2H3 CH$LINK: CAS 93413-62-8 CH$LINK: INCHIKEY KYYIDSXMWOZKMP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000129; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Alcohols and polyols AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109322.txt b/BAFG/MSBNK-BAFG-CSL2311109322.txt index 75f4fb92430..193f9ba9f2c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109322.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109322.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)CC(C1=CC=C(C=C1)O)C2(CCCCC2)O CH$IUPAC: InChI=1S/C16H25NO2/c1-17(2)12-15(13-6-8-14(18)9-7-13)16(19)10-4-3-5-11-16/h6-9,15,18-19H,3-5,10-12H2,1-2H3 CH$LINK: CAS 93413-62-8 CH$LINK: INCHIKEY KYYIDSXMWOZKMP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000129; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Alcohols and polyols AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109323.txt b/BAFG/MSBNK-BAFG-CSL2311109323.txt index 154288b1df3..cdcdb18b907 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109323.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109323.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)CC(C1=CC=C(C=C1)O)C2(CCCCC2)O CH$IUPAC: InChI=1S/C16H25NO2/c1-17(2)12-15(13-6-8-14(18)9-7-13)16(19)10-4-3-5-11-16/h6-9,15,18-19H,3-5,10-12H2,1-2H3 CH$LINK: CAS 93413-62-8 CH$LINK: INCHIKEY KYYIDSXMWOZKMP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000129; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Alcohols and polyols AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109324.txt b/BAFG/MSBNK-BAFG-CSL2311109324.txt index 8fe1a8c65b4..5097cf60af8 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109324.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109324.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)CC(C1=CC=C(C=C1)O)C2(CCCCC2)O CH$IUPAC: InChI=1S/C16H25NO2/c1-17(2)12-15(13-6-8-14(18)9-7-13)16(19)10-4-3-5-11-16/h6-9,15,18-19H,3-5,10-12H2,1-2H3 CH$LINK: CAS 93413-62-8 CH$LINK: INCHIKEY KYYIDSXMWOZKMP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000129; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Alcohols and polyols AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109325.txt b/BAFG/MSBNK-BAFG-CSL2311109325.txt index 3ab5fbf83e6..805ed8335f4 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109325.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109325.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)CC(C1=CC=C(C=C1)O)C2(CCCCC2)O CH$IUPAC: InChI=1S/C16H25NO2/c1-17(2)12-15(13-6-8-14(18)9-7-13)16(19)10-4-3-5-11-16/h6-9,15,18-19H,3-5,10-12H2,1-2H3 CH$LINK: CAS 93413-62-8 CH$LINK: INCHIKEY KYYIDSXMWOZKMP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000129; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Alcohols and polyols AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109326.txt b/BAFG/MSBNK-BAFG-CSL2311109326.txt index 95601a789d8..98259b31870 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109326.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109326.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)CC(C1=CC=C(C=C1)O)C2(CCCCC2)O CH$IUPAC: InChI=1S/C16H25NO2/c1-17(2)12-15(13-6-8-14(18)9-7-13)16(19)10-4-3-5-11-16/h6-9,15,18-19H,3-5,10-12H2,1-2H3 CH$LINK: CAS 93413-62-8 CH$LINK: INCHIKEY KYYIDSXMWOZKMP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000129; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Alcohols and polyols AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109327.txt b/BAFG/MSBNK-BAFG-CSL2311109327.txt index e873d612c51..ae8479ddfcb 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109327.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109327.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)CC(C1=CC=C(C=C1)O)C2(CCCCC2)O CH$IUPAC: InChI=1S/C16H25NO2/c1-17(2)12-15(13-6-8-14(18)9-7-13)16(19)10-4-3-5-11-16/h6-9,15,18-19H,3-5,10-12H2,1-2H3 CH$LINK: CAS 93413-62-8 CH$LINK: INCHIKEY KYYIDSXMWOZKMP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000129; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Alcohols and polyols AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109328.txt b/BAFG/MSBNK-BAFG-CSL2311109328.txt index 0a29cdc8f31..23a015e5a04 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109328.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109328.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)CC(C1=CC=C(C=C1)O)C2(CCCCC2)O CH$IUPAC: InChI=1S/C16H25NO2/c1-17(2)12-15(13-6-8-14(18)9-7-13)16(19)10-4-3-5-11-16/h6-9,15,18-19H,3-5,10-12H2,1-2H3 CH$LINK: CAS 93413-62-8 CH$LINK: INCHIKEY KYYIDSXMWOZKMP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000129; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Alcohols and polyols AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109329.txt b/BAFG/MSBNK-BAFG-CSL2311109329.txt index 53377ac15cb..a63cffb17c3 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109329.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109329.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)CC(C1=CC=C(C=C1)O)C2(CCCCC2)O CH$IUPAC: InChI=1S/C16H25NO2/c1-17(2)12-15(13-6-8-14(18)9-7-13)16(19)10-4-3-5-11-16/h6-9,15,18-19H,3-5,10-12H2,1-2H3 CH$LINK: CAS 93413-62-8 CH$LINK: INCHIKEY KYYIDSXMWOZKMP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000129; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Alcohols and polyols AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109330.txt b/BAFG/MSBNK-BAFG-CSL2311109330.txt index 1d227480939..28930c66abd 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109330.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109330.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)CC(C1=CC=C(C=C1)O)C2(CCCCC2)O CH$IUPAC: InChI=1S/C16H25NO2/c1-17(2)12-15(13-6-8-14(18)9-7-13)16(19)10-4-3-5-11-16/h6-9,15,18-19H,3-5,10-12H2,1-2H3 CH$LINK: CAS 93413-62-8 CH$LINK: INCHIKEY KYYIDSXMWOZKMP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000129; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Alcohols and polyols AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109331.txt b/BAFG/MSBNK-BAFG-CSL2311109331.txt index a39d228e6d8..4021161952b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109331.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109331.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)CC(C1=CC=C(C=C1)O)C2(CCCCC2)O CH$IUPAC: InChI=1S/C16H25NO2/c1-17(2)12-15(13-6-8-14(18)9-7-13)16(19)10-4-3-5-11-16/h6-9,15,18-19H,3-5,10-12H2,1-2H3 CH$LINK: CAS 93413-62-8 CH$LINK: INCHIKEY KYYIDSXMWOZKMP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000129; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Alcohols and polyols AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109332.txt b/BAFG/MSBNK-BAFG-CSL2311109332.txt index 8081654892e..3f848a76d0f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109332.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109332.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)CC(C1=CC=C(C=C1)O)C2(CCCCC2)O CH$IUPAC: InChI=1S/C16H25NO2/c1-17(2)12-15(13-6-8-14(18)9-7-13)16(19)10-4-3-5-11-16/h6-9,15,18-19H,3-5,10-12H2,1-2H3 CH$LINK: CAS 93413-62-8 CH$LINK: INCHIKEY KYYIDSXMWOZKMP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000129; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Alcohols and polyols AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109333.txt b/BAFG/MSBNK-BAFG-CSL2311109333.txt index 01a145905e9..88674cb1908 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109333.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109333.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)CC(C1=CC=C(C=C1)O)C2(CCCCC2)O CH$IUPAC: InChI=1S/C16H25NO2/c1-17(2)12-15(13-6-8-14(18)9-7-13)16(19)10-4-3-5-11-16/h6-9,15,18-19H,3-5,10-12H2,1-2H3 CH$LINK: CAS 93413-62-8 CH$LINK: INCHIKEY KYYIDSXMWOZKMP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000129; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Alcohols and polyols AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109334.txt b/BAFG/MSBNK-BAFG-CSL2311109334.txt index fd03132e7bf..481583527d3 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109334.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109334.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)CC(C1=CC=C(C=C1)O)C2(CCCCC2)O CH$IUPAC: InChI=1S/C16H25NO2/c1-17(2)12-15(13-6-8-14(18)9-7-13)16(19)10-4-3-5-11-16/h6-9,15,18-19H,3-5,10-12H2,1-2H3 CH$LINK: CAS 93413-62-8 CH$LINK: INCHIKEY KYYIDSXMWOZKMP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000129; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Alcohols and polyols AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109335.txt b/BAFG/MSBNK-BAFG-CSL2311109335.txt index 0d581744e48..ad237604730 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109335.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109335.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)CC(C1=CC=C(C=C1)O)C2(CCCCC2)O CH$IUPAC: InChI=1S/C16H25NO2/c1-17(2)12-15(13-6-8-14(18)9-7-13)16(19)10-4-3-5-11-16/h6-9,15,18-19H,3-5,10-12H2,1-2H3 CH$LINK: CAS 93413-62-8 CH$LINK: INCHIKEY KYYIDSXMWOZKMP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000129; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Alcohols and polyols AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109336.txt b/BAFG/MSBNK-BAFG-CSL2311109336.txt index 030c8f55e8b..5b46acba56c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109336.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109336.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=O)NC(=O)N2 CH$IUPAC: InChI=1S/C8H6N2O2/c11-7-5-3-1-2-4-6(5)9-8(12)10-7/h1-4H,(H2,9,10,11,12) CH$LINK: CAS 86-96-4 CH$LINK: INCHIKEY SDQJTWBNWQABLE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004789; Organic compounds; Organoheterocyclic compounds; Diazanaphthalenes; Benzodiazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109337.txt b/BAFG/MSBNK-BAFG-CSL2311109337.txt index 91857c37ba7..c93ed6f655a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109337.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109337.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=O)NC(=O)N2 CH$IUPAC: InChI=1S/C8H6N2O2/c11-7-5-3-1-2-4-6(5)9-8(12)10-7/h1-4H,(H2,9,10,11,12) CH$LINK: CAS 86-96-4 CH$LINK: INCHIKEY SDQJTWBNWQABLE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004789; Organic compounds; Organoheterocyclic compounds; Diazanaphthalenes; Benzodiazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109338.txt b/BAFG/MSBNK-BAFG-CSL2311109338.txt index eea49c80efc..2d51556b262 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109338.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109338.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=O)NC(=O)N2 CH$IUPAC: InChI=1S/C8H6N2O2/c11-7-5-3-1-2-4-6(5)9-8(12)10-7/h1-4H,(H2,9,10,11,12) CH$LINK: CAS 86-96-4 CH$LINK: INCHIKEY SDQJTWBNWQABLE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004789; Organic compounds; Organoheterocyclic compounds; Diazanaphthalenes; Benzodiazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109339.txt b/BAFG/MSBNK-BAFG-CSL2311109339.txt index 1aa280b4fb4..0eee27446ef 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109339.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109339.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=O)NC(=O)N2 CH$IUPAC: InChI=1S/C8H6N2O2/c11-7-5-3-1-2-4-6(5)9-8(12)10-7/h1-4H,(H2,9,10,11,12) CH$LINK: CAS 86-96-4 CH$LINK: INCHIKEY SDQJTWBNWQABLE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004789; Organic compounds; Organoheterocyclic compounds; Diazanaphthalenes; Benzodiazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109340.txt b/BAFG/MSBNK-BAFG-CSL2311109340.txt index d89554d7a7e..34d44c34231 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109340.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109340.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=O)NC(=O)N2 CH$IUPAC: InChI=1S/C8H6N2O2/c11-7-5-3-1-2-4-6(5)9-8(12)10-7/h1-4H,(H2,9,10,11,12) CH$LINK: CAS 86-96-4 CH$LINK: INCHIKEY SDQJTWBNWQABLE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004789; Organic compounds; Organoheterocyclic compounds; Diazanaphthalenes; Benzodiazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109341.txt b/BAFG/MSBNK-BAFG-CSL2311109341.txt index 64efdc1ded8..7a028c73632 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109341.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109341.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=O)NC(=O)N2 CH$IUPAC: InChI=1S/C8H6N2O2/c11-7-5-3-1-2-4-6(5)9-8(12)10-7/h1-4H,(H2,9,10,11,12) CH$LINK: CAS 86-96-4 CH$LINK: INCHIKEY SDQJTWBNWQABLE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004789; Organic compounds; Organoheterocyclic compounds; Diazanaphthalenes; Benzodiazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109342.txt b/BAFG/MSBNK-BAFG-CSL2311109342.txt index 59f71597f4c..7db1df64e23 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109342.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109342.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=O)NC(=O)N2 CH$IUPAC: InChI=1S/C8H6N2O2/c11-7-5-3-1-2-4-6(5)9-8(12)10-7/h1-4H,(H2,9,10,11,12) CH$LINK: CAS 86-96-4 CH$LINK: INCHIKEY SDQJTWBNWQABLE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004789; Organic compounds; Organoheterocyclic compounds; Diazanaphthalenes; Benzodiazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109343.txt b/BAFG/MSBNK-BAFG-CSL2311109343.txt index 4f0af000c5b..6726c52fe1d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109343.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109343.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=O)NC(=O)N2 CH$IUPAC: InChI=1S/C8H6N2O2/c11-7-5-3-1-2-4-6(5)9-8(12)10-7/h1-4H,(H2,9,10,11,12) CH$LINK: CAS 86-96-4 CH$LINK: INCHIKEY SDQJTWBNWQABLE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004789; Organic compounds; Organoheterocyclic compounds; Diazanaphthalenes; Benzodiazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109344.txt b/BAFG/MSBNK-BAFG-CSL2311109344.txt index aa41b94365e..b30a4234f41 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109344.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109344.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=O)NC(=O)N2 CH$IUPAC: InChI=1S/C8H6N2O2/c11-7-5-3-1-2-4-6(5)9-8(12)10-7/h1-4H,(H2,9,10,11,12) CH$LINK: CAS 86-96-4 CH$LINK: INCHIKEY SDQJTWBNWQABLE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004789; Organic compounds; Organoheterocyclic compounds; Diazanaphthalenes; Benzodiazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109345.txt b/BAFG/MSBNK-BAFG-CSL2311109345.txt index cf12199d75a..f70cab3d62b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109345.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109345.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)C2=NC(=CO2)CO CH$IUPAC: InChI=1S/C10H9NO2/c12-6-9-7-13-10(11-9)8-4-2-1-3-5-8/h1-5,7,12H,6H2 CH$LINK: CAS 59398-98-0 CH$LINK: INCHIKEY FSDBXQYHHCUEIE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000083; Organic compounds; Organoheterocyclic compounds; Azoles; Oxazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109346.txt b/BAFG/MSBNK-BAFG-CSL2311109346.txt index 662548da19b..bf4a4f7e62b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109346.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109346.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)C2=NC(=CO2)CO CH$IUPAC: InChI=1S/C10H9NO2/c12-6-9-7-13-10(11-9)8-4-2-1-3-5-8/h1-5,7,12H,6H2 CH$LINK: CAS 59398-98-0 CH$LINK: INCHIKEY FSDBXQYHHCUEIE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000083; Organic compounds; Organoheterocyclic compounds; Azoles; Oxazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109347.txt b/BAFG/MSBNK-BAFG-CSL2311109347.txt index 79f752ffe53..768087d6adb 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109347.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109347.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)C2=NC(=CO2)CO CH$IUPAC: InChI=1S/C10H9NO2/c12-6-9-7-13-10(11-9)8-4-2-1-3-5-8/h1-5,7,12H,6H2 CH$LINK: CAS 59398-98-0 CH$LINK: INCHIKEY FSDBXQYHHCUEIE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000083; Organic compounds; Organoheterocyclic compounds; Azoles; Oxazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109348.txt b/BAFG/MSBNK-BAFG-CSL2311109348.txt index c4a96436131..6783833ad15 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109348.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109348.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)C2=NC(=CO2)CO CH$IUPAC: InChI=1S/C10H9NO2/c12-6-9-7-13-10(11-9)8-4-2-1-3-5-8/h1-5,7,12H,6H2 CH$LINK: CAS 59398-98-0 CH$LINK: INCHIKEY FSDBXQYHHCUEIE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000083; Organic compounds; Organoheterocyclic compounds; Azoles; Oxazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109349.txt b/BAFG/MSBNK-BAFG-CSL2311109349.txt index 6199fa650c1..0ed10aa0425 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109349.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109349.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)C2=NC(=CO2)CO CH$IUPAC: InChI=1S/C10H9NO2/c12-6-9-7-13-10(11-9)8-4-2-1-3-5-8/h1-5,7,12H,6H2 CH$LINK: CAS 59398-98-0 CH$LINK: INCHIKEY FSDBXQYHHCUEIE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000083; Organic compounds; Organoheterocyclic compounds; Azoles; Oxazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109350.txt b/BAFG/MSBNK-BAFG-CSL2311109350.txt index b4a929eb746..58dc540acd2 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109350.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109350.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)C2=NC(=CO2)CO CH$IUPAC: InChI=1S/C10H9NO2/c12-6-9-7-13-10(11-9)8-4-2-1-3-5-8/h1-5,7,12H,6H2 CH$LINK: CAS 59398-98-0 CH$LINK: INCHIKEY FSDBXQYHHCUEIE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000083; Organic compounds; Organoheterocyclic compounds; Azoles; Oxazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109351.txt b/BAFG/MSBNK-BAFG-CSL2311109351.txt index d3aa513ad8a..43eaf0b9f1d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109351.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109351.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)C2=NC(=CO2)CO CH$IUPAC: InChI=1S/C10H9NO2/c12-6-9-7-13-10(11-9)8-4-2-1-3-5-8/h1-5,7,12H,6H2 CH$LINK: CAS 59398-98-0 CH$LINK: INCHIKEY FSDBXQYHHCUEIE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000083; Organic compounds; Organoheterocyclic compounds; Azoles; Oxazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109352.txt b/BAFG/MSBNK-BAFG-CSL2311109352.txt index 6cd85f60108..eeaf75f0d96 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109352.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109352.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)C2=NC(=CO2)CO CH$IUPAC: InChI=1S/C10H9NO2/c12-6-9-7-13-10(11-9)8-4-2-1-3-5-8/h1-5,7,12H,6H2 CH$LINK: CAS 59398-98-0 CH$LINK: INCHIKEY FSDBXQYHHCUEIE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000083; Organic compounds; Organoheterocyclic compounds; Azoles; Oxazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109353.txt b/BAFG/MSBNK-BAFG-CSL2311109353.txt index 9c24fff3e42..f71c4bc8fe2 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109353.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109353.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)C2=NC(=CO2)CO CH$IUPAC: InChI=1S/C10H9NO2/c12-6-9-7-13-10(11-9)8-4-2-1-3-5-8/h1-5,7,12H,6H2 CH$LINK: CAS 59398-98-0 CH$LINK: INCHIKEY FSDBXQYHHCUEIE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000083; Organic compounds; Organoheterocyclic compounds; Azoles; Oxazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109354.txt b/BAFG/MSBNK-BAFG-CSL2311109354.txt index 9a83fc3ef19..77eca7dde46 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109354.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109354.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)C2=NC(=CO2)CO CH$IUPAC: InChI=1S/C10H9NO2/c12-6-9-7-13-10(11-9)8-4-2-1-3-5-8/h1-5,7,12H,6H2 CH$LINK: CAS 59398-98-0 CH$LINK: INCHIKEY FSDBXQYHHCUEIE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000083; Organic compounds; Organoheterocyclic compounds; Azoles; Oxazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109355.txt b/BAFG/MSBNK-BAFG-CSL2311109355.txt index effd7f98b97..9a66c4c763a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109355.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109355.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)C2=NC(=CO2)CO CH$IUPAC: InChI=1S/C10H9NO2/c12-6-9-7-13-10(11-9)8-4-2-1-3-5-8/h1-5,7,12H,6H2 CH$LINK: CAS 59398-98-0 CH$LINK: INCHIKEY FSDBXQYHHCUEIE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000083; Organic compounds; Organoheterocyclic compounds; Azoles; Oxazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109356.txt b/BAFG/MSBNK-BAFG-CSL2311109356.txt index 7964ffd9f70..4c58ecafcb1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109356.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109356.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)C2=NC(=CO2)CO CH$IUPAC: InChI=1S/C10H9NO2/c12-6-9-7-13-10(11-9)8-4-2-1-3-5-8/h1-5,7,12H,6H2 CH$LINK: CAS 59398-98-0 CH$LINK: INCHIKEY FSDBXQYHHCUEIE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000083; Organic compounds; Organoheterocyclic compounds; Azoles; Oxazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109357.txt b/BAFG/MSBNK-BAFG-CSL2311109357.txt index 8b9ca1b212d..5e16a6cb038 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109357.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109357.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)C2=NC(=CO2)CO CH$IUPAC: InChI=1S/C10H9NO2/c12-6-9-7-13-10(11-9)8-4-2-1-3-5-8/h1-5,7,12H,6H2 CH$LINK: CAS 59398-98-0 CH$LINK: INCHIKEY FSDBXQYHHCUEIE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000083; Organic compounds; Organoheterocyclic compounds; Azoles; Oxazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109358.txt b/BAFG/MSBNK-BAFG-CSL2311109358.txt index 4450762286b..9ac6024f6a6 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109358.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109358.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)C2=NC(=CO2)CO CH$IUPAC: InChI=1S/C10H9NO2/c12-6-9-7-13-10(11-9)8-4-2-1-3-5-8/h1-5,7,12H,6H2 CH$LINK: CAS 59398-98-0 CH$LINK: INCHIKEY FSDBXQYHHCUEIE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000083; Organic compounds; Organoheterocyclic compounds; Azoles; Oxazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109359.txt b/BAFG/MSBNK-BAFG-CSL2311109359.txt index 27f6002b48b..c391f6da5a1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109359.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109359.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)C2=NC(=CO2)CO CH$IUPAC: InChI=1S/C10H9NO2/c12-6-9-7-13-10(11-9)8-4-2-1-3-5-8/h1-5,7,12H,6H2 CH$LINK: CAS 59398-98-0 CH$LINK: INCHIKEY FSDBXQYHHCUEIE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000083; Organic compounds; Organoheterocyclic compounds; Azoles; Oxazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109360.txt b/BAFG/MSBNK-BAFG-CSL2311109360.txt index ed84853b1e3..cc3a665c206 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109360.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109360.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)C2=NC(=CO2)CO CH$IUPAC: InChI=1S/C10H9NO2/c12-6-9-7-13-10(11-9)8-4-2-1-3-5-8/h1-5,7,12H,6H2 CH$LINK: CAS 59398-98-0 CH$LINK: INCHIKEY FSDBXQYHHCUEIE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000083; Organic compounds; Organoheterocyclic compounds; Azoles; Oxazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109361.txt b/BAFG/MSBNK-BAFG-CSL2311109361.txt index 5ac94215f7c..96b339a102a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109361.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109361.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1CC=CC=CC(C(CC(C(C(C(CC(=O)O1)OC(=O)C)OC)OC2C(C(C(C(O2)C)OC3CC(C(C( CH$IUPAC: InChI=1S/C42H69NO15/c1-23(2)19-32(47)56-40-27(6)53-34(22-42(40,8)50)57-37-26(5)54-41(36(49)35(37)43(9)10)58-38-29(17-18-44)20-24(3)30(46)16-14-12-13-15-25(4)52-33(48)21-31(39(38)51-11)55-28(7)45/h12-14,16,18,23-27,29-31,34-41,46,49-50H,15,17,19-22H2,1-11H3 CH$LINK: CAS 16846-24-5 CH$LINK: INCHIKEY XJSFLOJWULLJQS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000011; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbohydrates and carbohydrate conjugates AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109362.txt b/BAFG/MSBNK-BAFG-CSL2311109362.txt index 2e18bf677cc..eff3f207531 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109362.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109362.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1CC=CC=CC(C(CC(C(C(C(CC(=O)O1)OC(=O)C)OC)OC2C(C(C(C(O2)C)OC3CC(C(C( CH$IUPAC: InChI=1S/C42H69NO15/c1-23(2)19-32(47)56-40-27(6)53-34(22-42(40,8)50)57-37-26(5)54-41(36(49)35(37)43(9)10)58-38-29(17-18-44)20-24(3)30(46)16-14-12-13-15-25(4)52-33(48)21-31(39(38)51-11)55-28(7)45/h12-14,16,18,23-27,29-31,34-41,46,49-50H,15,17,19-22H2,1-11H3 CH$LINK: CAS 16846-24-5 CH$LINK: INCHIKEY XJSFLOJWULLJQS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000011; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbohydrates and carbohydrate conjugates AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109363.txt b/BAFG/MSBNK-BAFG-CSL2311109363.txt index 9401f1866dc..cb9316b8bbb 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109363.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109363.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1CC=CC=CC(C(CC(C(C(C(CC(=O)O1)OC(=O)C)OC)OC2C(C(C(C(O2)C)OC3CC(C(C( CH$IUPAC: InChI=1S/C42H69NO15/c1-23(2)19-32(47)56-40-27(6)53-34(22-42(40,8)50)57-37-26(5)54-41(36(49)35(37)43(9)10)58-38-29(17-18-44)20-24(3)30(46)16-14-12-13-15-25(4)52-33(48)21-31(39(38)51-11)55-28(7)45/h12-14,16,18,23-27,29-31,34-41,46,49-50H,15,17,19-22H2,1-11H3 CH$LINK: CAS 16846-24-5 CH$LINK: INCHIKEY XJSFLOJWULLJQS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000011; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbohydrates and carbohydrate conjugates AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109364.txt b/BAFG/MSBNK-BAFG-CSL2311109364.txt index 7283ebd3324..1acd8bf2d49 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109364.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109364.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1CC=CC=CC(C(CC(C(C(C(CC(=O)O1)OC(=O)C)OC)OC2C(C(C(C(O2)C)OC3CC(C(C( CH$IUPAC: InChI=1S/C42H69NO15/c1-23(2)19-32(47)56-40-27(6)53-34(22-42(40,8)50)57-37-26(5)54-41(36(49)35(37)43(9)10)58-38-29(17-18-44)20-24(3)30(46)16-14-12-13-15-25(4)52-33(48)21-31(39(38)51-11)55-28(7)45/h12-14,16,18,23-27,29-31,34-41,46,49-50H,15,17,19-22H2,1-11H3 CH$LINK: CAS 16846-24-5 CH$LINK: INCHIKEY XJSFLOJWULLJQS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000011; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbohydrates and carbohydrate conjugates AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109365.txt b/BAFG/MSBNK-BAFG-CSL2311109365.txt index 5de69f4bd7f..ef81ed9f407 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109365.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109365.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1CC=CC=CC(C(CC(C(C(C(CC(=O)O1)OC(=O)C)OC)OC2C(C(C(C(O2)C)OC3CC(C(C( CH$IUPAC: InChI=1S/C42H69NO15/c1-23(2)19-32(47)56-40-27(6)53-34(22-42(40,8)50)57-37-26(5)54-41(36(49)35(37)43(9)10)58-38-29(17-18-44)20-24(3)30(46)16-14-12-13-15-25(4)52-33(48)21-31(39(38)51-11)55-28(7)45/h12-14,16,18,23-27,29-31,34-41,46,49-50H,15,17,19-22H2,1-11H3 CH$LINK: CAS 16846-24-5 CH$LINK: INCHIKEY XJSFLOJWULLJQS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000011; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbohydrates and carbohydrate conjugates AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109366.txt b/BAFG/MSBNK-BAFG-CSL2311109366.txt index 375d3922bf3..2dc20c9a424 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109366.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109366.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1CC=CC=CC(C(CC(C(C(C(CC(=O)O1)OC(=O)C)OC)OC2C(C(C(C(O2)C)OC3CC(C(C( CH$IUPAC: InChI=1S/C42H69NO15/c1-23(2)19-32(47)56-40-27(6)53-34(22-42(40,8)50)57-37-26(5)54-41(36(49)35(37)43(9)10)58-38-29(17-18-44)20-24(3)30(46)16-14-12-13-15-25(4)52-33(48)21-31(39(38)51-11)55-28(7)45/h12-14,16,18,23-27,29-31,34-41,46,49-50H,15,17,19-22H2,1-11H3 CH$LINK: CAS 16846-24-5 CH$LINK: INCHIKEY XJSFLOJWULLJQS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000011; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbohydrates and carbohydrate conjugates AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109367.txt b/BAFG/MSBNK-BAFG-CSL2311109367.txt index 0c82353524f..97b8cbcc5e2 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109367.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109367.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1CC=CC=CC(C(CC(C(C(C(CC(=O)O1)OC(=O)C)OC)OC2C(C(C(C(O2)C)OC3CC(C(C( CH$IUPAC: InChI=1S/C42H69NO15/c1-23(2)19-32(47)56-40-27(6)53-34(22-42(40,8)50)57-37-26(5)54-41(36(49)35(37)43(9)10)58-38-29(17-18-44)20-24(3)30(46)16-14-12-13-15-25(4)52-33(48)21-31(39(38)51-11)55-28(7)45/h12-14,16,18,23-27,29-31,34-41,46,49-50H,15,17,19-22H2,1-11H3 CH$LINK: CAS 16846-24-5 CH$LINK: INCHIKEY XJSFLOJWULLJQS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000011; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbohydrates and carbohydrate conjugates AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109368.txt b/BAFG/MSBNK-BAFG-CSL2311109368.txt index 507bea20e33..5c141e221f4 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109368.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109368.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1CC=CC=CC(C(CC(C(C(C(CC(=O)O1)OC(=O)C)OC)OC2C(C(C(C(O2)C)OC3CC(C(C( CH$IUPAC: InChI=1S/C42H69NO15/c1-23(2)19-32(47)56-40-27(6)53-34(22-42(40,8)50)57-37-26(5)54-41(36(49)35(37)43(9)10)58-38-29(17-18-44)20-24(3)30(46)16-14-12-13-15-25(4)52-33(48)21-31(39(38)51-11)55-28(7)45/h12-14,16,18,23-27,29-31,34-41,46,49-50H,15,17,19-22H2,1-11H3 CH$LINK: CAS 16846-24-5 CH$LINK: INCHIKEY XJSFLOJWULLJQS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000011; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbohydrates and carbohydrate conjugates AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109369.txt b/BAFG/MSBNK-BAFG-CSL2311109369.txt index e0e3c3f4192..fe8be737bf2 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109369.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109369.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1CC=CC=CC(C(CC(C(C(C(CC(=O)O1)OC(=O)C)OC)OC2C(C(C(C(O2)C)OC3CC(C(C( CH$IUPAC: InChI=1S/C42H69NO15/c1-23(2)19-32(47)56-40-27(6)53-34(22-42(40,8)50)57-37-26(5)54-41(36(49)35(37)43(9)10)58-38-29(17-18-44)20-24(3)30(46)16-14-12-13-15-25(4)52-33(48)21-31(39(38)51-11)55-28(7)45/h12-14,16,18,23-27,29-31,34-41,46,49-50H,15,17,19-22H2,1-11H3 CH$LINK: CAS 16846-24-5 CH$LINK: INCHIKEY XJSFLOJWULLJQS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000011; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbohydrates and carbohydrate conjugates AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109370.txt b/BAFG/MSBNK-BAFG-CSL2311109370.txt index 9ad8747c33e..1708da63ab2 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109370.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109370.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1CC=CC=CC(C(CC(C(C(C(CC(=O)O1)OC(=O)C)OC)OC2C(C(C(C(O2)C)OC3CC(C(C( CH$IUPAC: InChI=1S/C42H69NO15/c1-23(2)19-32(47)56-40-27(6)53-34(22-42(40,8)50)57-37-26(5)54-41(36(49)35(37)43(9)10)58-38-29(17-18-44)20-24(3)30(46)16-14-12-13-15-25(4)52-33(48)21-31(39(38)51-11)55-28(7)45/h12-14,16,18,23-27,29-31,34-41,46,49-50H,15,17,19-22H2,1-11H3 CH$LINK: CAS 16846-24-5 CH$LINK: INCHIKEY XJSFLOJWULLJQS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000011; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbohydrates and carbohydrate conjugates AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109371.txt b/BAFG/MSBNK-BAFG-CSL2311109371.txt index 95ca42277ed..de1f12eda5a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109371.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109371.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1CC=CC=CC(C(CC(C(C(C(CC(=O)O1)OC(=O)C)OC)OC2C(C(C(C(O2)C)OC3CC(C(C( CH$IUPAC: InChI=1S/C42H69NO15/c1-23(2)19-32(47)56-40-27(6)53-34(22-42(40,8)50)57-37-26(5)54-41(36(49)35(37)43(9)10)58-38-29(17-18-44)20-24(3)30(46)16-14-12-13-15-25(4)52-33(48)21-31(39(38)51-11)55-28(7)45/h12-14,16,18,23-27,29-31,34-41,46,49-50H,15,17,19-22H2,1-11H3 CH$LINK: CAS 16846-24-5 CH$LINK: INCHIKEY XJSFLOJWULLJQS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000011; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbohydrates and carbohydrate conjugates AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109372.txt b/BAFG/MSBNK-BAFG-CSL2311109372.txt index 5cdd228d899..89e37ae013c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109372.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109372.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1CC=CC=CC(C(CC(C(C(C(CC(=O)O1)OC(=O)C)OC)OC2C(C(C(C(O2)C)OC3CC(C(C( CH$IUPAC: InChI=1S/C42H69NO15/c1-23(2)19-32(47)56-40-27(6)53-34(22-42(40,8)50)57-37-26(5)54-41(36(49)35(37)43(9)10)58-38-29(17-18-44)20-24(3)30(46)16-14-12-13-15-25(4)52-33(48)21-31(39(38)51-11)55-28(7)45/h12-14,16,18,23-27,29-31,34-41,46,49-50H,15,17,19-22H2,1-11H3 CH$LINK: CAS 16846-24-5 CH$LINK: INCHIKEY XJSFLOJWULLJQS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000011; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbohydrates and carbohydrate conjugates AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109373.txt b/BAFG/MSBNK-BAFG-CSL2311109373.txt index d8dd15de5d3..3bd232ce445 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109373.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109373.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1CC=CC=CC(C(CC(C(C(C(CC(=O)O1)OC(=O)C)OC)OC2C(C(C(C(O2)C)OC3CC(C(C( CH$IUPAC: InChI=1S/C42H69NO15/c1-23(2)19-32(47)56-40-27(6)53-34(22-42(40,8)50)57-37-26(5)54-41(36(49)35(37)43(9)10)58-38-29(17-18-44)20-24(3)30(46)16-14-12-13-15-25(4)52-33(48)21-31(39(38)51-11)55-28(7)45/h12-14,16,18,23-27,29-31,34-41,46,49-50H,15,17,19-22H2,1-11H3 CH$LINK: CAS 16846-24-5 CH$LINK: INCHIKEY XJSFLOJWULLJQS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000011; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbohydrates and carbohydrate conjugates AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109374.txt b/BAFG/MSBNK-BAFG-CSL2311109374.txt index e0d743e91d2..58a2ab29ff4 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109374.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109374.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1CC=CC=CC(C(CC(C(C(C(CC(=O)O1)OC(=O)C)OC)OC2C(C(C(C(O2)C)OC3CC(C(C( CH$IUPAC: InChI=1S/C42H69NO15/c1-23(2)19-32(47)56-40-27(6)53-34(22-42(40,8)50)57-37-26(5)54-41(36(49)35(37)43(9)10)58-38-29(17-18-44)20-24(3)30(46)16-14-12-13-15-25(4)52-33(48)21-31(39(38)51-11)55-28(7)45/h12-14,16,18,23-27,29-31,34-41,46,49-50H,15,17,19-22H2,1-11H3 CH$LINK: CAS 16846-24-5 CH$LINK: INCHIKEY XJSFLOJWULLJQS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000011; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbohydrates and carbohydrate conjugates AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109375.txt b/BAFG/MSBNK-BAFG-CSL2311109375.txt index c3b7337ce7c..2bd92a2abc2 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109375.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109375.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1CC=CC=CC(C(CC(C(C(C(CC(=O)O1)OC(=O)C)OC)OC2C(C(C(C(O2)C)OC3CC(C(C( CH$IUPAC: InChI=1S/C42H69NO15/c1-23(2)19-32(47)56-40-27(6)53-34(22-42(40,8)50)57-37-26(5)54-41(36(49)35(37)43(9)10)58-38-29(17-18-44)20-24(3)30(46)16-14-12-13-15-25(4)52-33(48)21-31(39(38)51-11)55-28(7)45/h12-14,16,18,23-27,29-31,34-41,46,49-50H,15,17,19-22H2,1-11H3 CH$LINK: CAS 16846-24-5 CH$LINK: INCHIKEY XJSFLOJWULLJQS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000011; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbohydrates and carbohydrate conjugates AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109376.txt b/BAFG/MSBNK-BAFG-CSL2311109376.txt index 67d0259d125..947fea40c4b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109376.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109376.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1CC=CC=CC(C(CC(C(C(C(CC(=O)O1)OC(=O)C)OC)OC2C(C(C(C(O2)C)OC3CC(C(C( CH$IUPAC: InChI=1S/C42H69NO15/c1-23(2)19-32(47)56-40-27(6)53-34(22-42(40,8)50)57-37-26(5)54-41(36(49)35(37)43(9)10)58-38-29(17-18-44)20-24(3)30(46)16-14-12-13-15-25(4)52-33(48)21-31(39(38)51-11)55-28(7)45/h12-14,16,18,23-27,29-31,34-41,46,49-50H,15,17,19-22H2,1-11H3 CH$LINK: CAS 16846-24-5 CH$LINK: INCHIKEY XJSFLOJWULLJQS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000011; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbohydrates and carbohydrate conjugates AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109377.txt b/BAFG/MSBNK-BAFG-CSL2311109377.txt index c7f14481d7f..e0c38a59d7c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109377.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109377.txt @@ -15,6 +15,7 @@ CH$SMILES: C1COCCN1SSC2=NC3=CC=CC=C3S2 CH$IUPAC: InChI=1S/C11H12N2OS3/c1-2-4-10-9(3-1)12-11(15-10)16-17-13-5-7-14-8-6-13/h1-4H,5-8H2 CH$LINK: CAS 95-32-9 CH$LINK: INCHIKEY QRYFCNPYGUORTK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109378.txt b/BAFG/MSBNK-BAFG-CSL2311109378.txt index 7152851adb5..d8817dd2d35 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109378.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109378.txt @@ -15,6 +15,7 @@ CH$SMILES: C1COCCN1SSC2=NC3=CC=CC=C3S2 CH$IUPAC: InChI=1S/C11H12N2OS3/c1-2-4-10-9(3-1)12-11(15-10)16-17-13-5-7-14-8-6-13/h1-4H,5-8H2 CH$LINK: CAS 95-32-9 CH$LINK: INCHIKEY QRYFCNPYGUORTK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109379.txt b/BAFG/MSBNK-BAFG-CSL2311109379.txt index 306385a2cae..fd32ef4b0b4 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109379.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109379.txt @@ -15,6 +15,7 @@ CH$SMILES: C1COCCN1SSC2=NC3=CC=CC=C3S2 CH$IUPAC: InChI=1S/C11H12N2OS3/c1-2-4-10-9(3-1)12-11(15-10)16-17-13-5-7-14-8-6-13/h1-4H,5-8H2 CH$LINK: CAS 95-32-9 CH$LINK: INCHIKEY QRYFCNPYGUORTK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109380.txt b/BAFG/MSBNK-BAFG-CSL2311109380.txt index fb078a4c96e..b762db95cd2 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109380.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109380.txt @@ -15,6 +15,7 @@ CH$SMILES: C1COCCN1SSC2=NC3=CC=CC=C3S2 CH$IUPAC: InChI=1S/C11H12N2OS3/c1-2-4-10-9(3-1)12-11(15-10)16-17-13-5-7-14-8-6-13/h1-4H,5-8H2 CH$LINK: CAS 95-32-9 CH$LINK: INCHIKEY QRYFCNPYGUORTK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109381.txt b/BAFG/MSBNK-BAFG-CSL2311109381.txt index 610f4867d69..f3ca05aac55 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109381.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109381.txt @@ -15,6 +15,7 @@ CH$SMILES: C1COCCN1SSC2=NC3=CC=CC=C3S2 CH$IUPAC: InChI=1S/C11H12N2OS3/c1-2-4-10-9(3-1)12-11(15-10)16-17-13-5-7-14-8-6-13/h1-4H,5-8H2 CH$LINK: CAS 95-32-9 CH$LINK: INCHIKEY QRYFCNPYGUORTK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109382.txt b/BAFG/MSBNK-BAFG-CSL2311109382.txt index 893c6461e5d..dc9d29e0c49 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109382.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109382.txt @@ -15,6 +15,7 @@ CH$SMILES: C1COCCN1SSC2=NC3=CC=CC=C3S2 CH$IUPAC: InChI=1S/C11H12N2OS3/c1-2-4-10-9(3-1)12-11(15-10)16-17-13-5-7-14-8-6-13/h1-4H,5-8H2 CH$LINK: CAS 95-32-9 CH$LINK: INCHIKEY QRYFCNPYGUORTK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109383.txt b/BAFG/MSBNK-BAFG-CSL2311109383.txt index bacadbd19b7..6d3bb62215e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109383.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109383.txt @@ -15,6 +15,7 @@ CH$SMILES: C1COCCN1SSC2=NC3=CC=CC=C3S2 CH$IUPAC: InChI=1S/C11H12N2OS3/c1-2-4-10-9(3-1)12-11(15-10)16-17-13-5-7-14-8-6-13/h1-4H,5-8H2 CH$LINK: CAS 95-32-9 CH$LINK: INCHIKEY QRYFCNPYGUORTK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109384.txt b/BAFG/MSBNK-BAFG-CSL2311109384.txt index 83615b82cd8..1f7bd760ece 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109384.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109384.txt @@ -15,6 +15,7 @@ CH$SMILES: C1COCCN1SSC2=NC3=CC=CC=C3S2 CH$IUPAC: InChI=1S/C11H12N2OS3/c1-2-4-10-9(3-1)12-11(15-10)16-17-13-5-7-14-8-6-13/h1-4H,5-8H2 CH$LINK: CAS 95-32-9 CH$LINK: INCHIKEY QRYFCNPYGUORTK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109385.txt b/BAFG/MSBNK-BAFG-CSL2311109385.txt index d72007ad57f..bbf9a7aa2a6 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109385.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109385.txt @@ -15,6 +15,7 @@ CH$SMILES: C1COCCN1SSC2=NC3=CC=CC=C3S2 CH$IUPAC: InChI=1S/C11H12N2OS3/c1-2-4-10-9(3-1)12-11(15-10)16-17-13-5-7-14-8-6-13/h1-4H,5-8H2 CH$LINK: CAS 95-32-9 CH$LINK: INCHIKEY QRYFCNPYGUORTK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109386.txt b/BAFG/MSBNK-BAFG-CSL2311109386.txt index 83626e4e5ac..7289f996936 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109386.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109386.txt @@ -15,6 +15,7 @@ CH$SMILES: C1COCCN1SSC2=NC3=CC=CC=C3S2 CH$IUPAC: InChI=1S/C11H12N2OS3/c1-2-4-10-9(3-1)12-11(15-10)16-17-13-5-7-14-8-6-13/h1-4H,5-8H2 CH$LINK: CAS 95-32-9 CH$LINK: INCHIKEY QRYFCNPYGUORTK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109387.txt b/BAFG/MSBNK-BAFG-CSL2311109387.txt index 1c08c5eb43d..d3cf07b5386 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109387.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109387.txt @@ -15,6 +15,7 @@ CH$SMILES: C1COCCN1SSC2=NC3=CC=CC=C3S2 CH$IUPAC: InChI=1S/C11H12N2OS3/c1-2-4-10-9(3-1)12-11(15-10)16-17-13-5-7-14-8-6-13/h1-4H,5-8H2 CH$LINK: CAS 95-32-9 CH$LINK: INCHIKEY QRYFCNPYGUORTK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109388.txt b/BAFG/MSBNK-BAFG-CSL2311109388.txt index 82b78d0e5c5..40e72a5fb57 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109388.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109388.txt @@ -15,6 +15,7 @@ CH$SMILES: C1COCCN1SSC2=NC3=CC=CC=C3S2 CH$IUPAC: InChI=1S/C11H12N2OS3/c1-2-4-10-9(3-1)12-11(15-10)16-17-13-5-7-14-8-6-13/h1-4H,5-8H2 CH$LINK: CAS 95-32-9 CH$LINK: INCHIKEY QRYFCNPYGUORTK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109389.txt b/BAFG/MSBNK-BAFG-CSL2311109389.txt index 3ff50093b65..5f7145d0ab2 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109389.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109389.txt @@ -15,6 +15,7 @@ CH$SMILES: C1COCCN1SSC2=NC3=CC=CC=C3S2 CH$IUPAC: InChI=1S/C11H12N2OS3/c1-2-4-10-9(3-1)12-11(15-10)16-17-13-5-7-14-8-6-13/h1-4H,5-8H2 CH$LINK: CAS 95-32-9 CH$LINK: INCHIKEY QRYFCNPYGUORTK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109390.txt b/BAFG/MSBNK-BAFG-CSL2311109390.txt index f5ec2149243..66fdce6186e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109390.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109390.txt @@ -15,6 +15,7 @@ CH$SMILES: C1COCCN1SSC2=NC3=CC=CC=C3S2 CH$IUPAC: InChI=1S/C11H12N2OS3/c1-2-4-10-9(3-1)12-11(15-10)16-17-13-5-7-14-8-6-13/h1-4H,5-8H2 CH$LINK: CAS 95-32-9 CH$LINK: INCHIKEY QRYFCNPYGUORTK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109391.txt b/BAFG/MSBNK-BAFG-CSL2311109391.txt index 557af78bf77..91c3f817ea8 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109391.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109391.txt @@ -15,6 +15,7 @@ CH$SMILES: C1COCCN1SSC2=NC3=CC=CC=C3S2 CH$IUPAC: InChI=1S/C11H12N2OS3/c1-2-4-10-9(3-1)12-11(15-10)16-17-13-5-7-14-8-6-13/h1-4H,5-8H2 CH$LINK: CAS 95-32-9 CH$LINK: INCHIKEY QRYFCNPYGUORTK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109392.txt b/BAFG/MSBNK-BAFG-CSL2311109392.txt index 9a913ce1c29..5d63623cf66 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109392.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109392.txt @@ -15,6 +15,7 @@ CH$SMILES: C1COCCN1SSC2=NC3=CC=CC=C3S2 CH$IUPAC: InChI=1S/C11H12N2OS3/c1-2-4-10-9(3-1)12-11(15-10)16-17-13-5-7-14-8-6-13/h1-4H,5-8H2 CH$LINK: CAS 95-32-9 CH$LINK: INCHIKEY QRYFCNPYGUORTK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109393.txt b/BAFG/MSBNK-BAFG-CSL2311109393.txt index 114c46f4f01..2d94b6e2c22 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109393.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109393.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C(=C1)C#N)NC(=O)C2=C(C(=NS2)Cl)Cl CH$IUPAC: InChI=1S/C11H5Cl2N3OS/c12-8-9(18-16-10(8)13)11(17)15-7-4-2-1-3-6(7)5-14/h1-4H,(H,15,17) CH$LINK: CAS 224049-04-1 CH$LINK: INCHIKEY WLPCAERCXQSYLQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109394.txt b/BAFG/MSBNK-BAFG-CSL2311109394.txt index cc1204bed1a..d6ff08ec31c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109394.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109394.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C(=C1)C#N)NC(=O)C2=C(C(=NS2)Cl)Cl CH$IUPAC: InChI=1S/C11H5Cl2N3OS/c12-8-9(18-16-10(8)13)11(17)15-7-4-2-1-3-6(7)5-14/h1-4H,(H,15,17) CH$LINK: CAS 224049-04-1 CH$LINK: INCHIKEY WLPCAERCXQSYLQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109395.txt b/BAFG/MSBNK-BAFG-CSL2311109395.txt index 26de9ac283f..766da051e6c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109395.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109395.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C(=C1)C#N)NC(=O)C2=C(C(=NS2)Cl)Cl CH$IUPAC: InChI=1S/C11H5Cl2N3OS/c12-8-9(18-16-10(8)13)11(17)15-7-4-2-1-3-6(7)5-14/h1-4H,(H,15,17) CH$LINK: CAS 224049-04-1 CH$LINK: INCHIKEY WLPCAERCXQSYLQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109396.txt b/BAFG/MSBNK-BAFG-CSL2311109396.txt index 18565084c05..6043758257a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109396.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109396.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C(=C1)C#N)NC(=O)C2=C(C(=NS2)Cl)Cl CH$IUPAC: InChI=1S/C11H5Cl2N3OS/c12-8-9(18-16-10(8)13)11(17)15-7-4-2-1-3-6(7)5-14/h1-4H,(H,15,17) CH$LINK: CAS 224049-04-1 CH$LINK: INCHIKEY WLPCAERCXQSYLQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109397.txt b/BAFG/MSBNK-BAFG-CSL2311109397.txt index 3f740368aa5..e85693ebbbf 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109397.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109397.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C(=C1)C#N)NC(=O)C2=C(C(=NS2)Cl)Cl CH$IUPAC: InChI=1S/C11H5Cl2N3OS/c12-8-9(18-16-10(8)13)11(17)15-7-4-2-1-3-6(7)5-14/h1-4H,(H,15,17) CH$LINK: CAS 224049-04-1 CH$LINK: INCHIKEY WLPCAERCXQSYLQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109398.txt b/BAFG/MSBNK-BAFG-CSL2311109398.txt index 7c8bcf07c5f..95b929191bb 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109398.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109398.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C(=C1)C#N)NC(=O)C2=C(C(=NS2)Cl)Cl CH$IUPAC: InChI=1S/C11H5Cl2N3OS/c12-8-9(18-16-10(8)13)11(17)15-7-4-2-1-3-6(7)5-14/h1-4H,(H,15,17) CH$LINK: CAS 224049-04-1 CH$LINK: INCHIKEY WLPCAERCXQSYLQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109399.txt b/BAFG/MSBNK-BAFG-CSL2311109399.txt index 8aebec08b54..b8971bfdd25 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109399.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109399.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC2=C(C=C1Br)SC(=O)N2 CH$IUPAC: InChI=1S/C7H4BrNOS/c8-4-1-2-5-6(3-4)11-7(10)9-5/h1-3H,(H,9,10) CH$LINK: CAS 62266-82-4 CH$LINK: INCHIKEY HECJMTPEVWQFCY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109400.txt b/BAFG/MSBNK-BAFG-CSL2311109400.txt index a1898b0c7db..488b23a6e48 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109400.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109400.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC2=C(C=C1Br)SC(=O)N2 CH$IUPAC: InChI=1S/C7H4BrNOS/c8-4-1-2-5-6(3-4)11-7(10)9-5/h1-3H,(H,9,10) CH$LINK: CAS 62266-82-4 CH$LINK: INCHIKEY HECJMTPEVWQFCY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109401.txt b/BAFG/MSBNK-BAFG-CSL2311109401.txt index 0d661c22148..8990944394c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109401.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109401.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC2=C(C=C1Br)SC(=O)N2 CH$IUPAC: InChI=1S/C7H4BrNOS/c8-4-1-2-5-6(3-4)11-7(10)9-5/h1-3H,(H,9,10) CH$LINK: CAS 62266-82-4 CH$LINK: INCHIKEY HECJMTPEVWQFCY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109402.txt b/BAFG/MSBNK-BAFG-CSL2311109402.txt index e0d77dd8d68..240c5d56754 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109402.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109402.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC2=C(C=C1Br)SC(=O)N2 CH$IUPAC: InChI=1S/C7H4BrNOS/c8-4-1-2-5-6(3-4)11-7(10)9-5/h1-3H,(H,9,10) CH$LINK: CAS 62266-82-4 CH$LINK: INCHIKEY HECJMTPEVWQFCY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109403.txt b/BAFG/MSBNK-BAFG-CSL2311109403.txt index cd01ecea90c..ffe51f6c65d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109403.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109403.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC2=C(C=C1Br)SC(=O)N2 CH$IUPAC: InChI=1S/C7H4BrNOS/c8-4-1-2-5-6(3-4)11-7(10)9-5/h1-3H,(H,9,10) CH$LINK: CAS 62266-82-4 CH$LINK: INCHIKEY HECJMTPEVWQFCY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109404.txt b/BAFG/MSBNK-BAFG-CSL2311109404.txt index e58f6ad033f..9911bc231ed 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109404.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109404.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC2=C(C=C1Br)SC(=O)N2 CH$IUPAC: InChI=1S/C7H4BrNOS/c8-4-1-2-5-6(3-4)11-7(10)9-5/h1-3H,(H,9,10) CH$LINK: CAS 62266-82-4 CH$LINK: INCHIKEY HECJMTPEVWQFCY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109405.txt b/BAFG/MSBNK-BAFG-CSL2311109405.txt index ceeaf53a33a..a82d3c87879 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109405.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109405.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC2=C(C=C1Br)SC(=O)N2 CH$IUPAC: InChI=1S/C7H4BrNOS/c8-4-1-2-5-6(3-4)11-7(10)9-5/h1-3H,(H,9,10) CH$LINK: CAS 62266-82-4 CH$LINK: INCHIKEY HECJMTPEVWQFCY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109406.txt b/BAFG/MSBNK-BAFG-CSL2311109406.txt index c6aeae7fff2..2f674af1951 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109406.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109406.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC2=C(C=C1Br)SC(=O)N2 CH$IUPAC: InChI=1S/C7H4BrNOS/c8-4-1-2-5-6(3-4)11-7(10)9-5/h1-3H,(H,9,10) CH$LINK: CAS 62266-82-4 CH$LINK: INCHIKEY HECJMTPEVWQFCY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109407.txt b/BAFG/MSBNK-BAFG-CSL2311109407.txt index be7e4f0f046..beda984ab56 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109407.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109407.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC2=C(C=C1Br)SC(=O)N2 CH$IUPAC: InChI=1S/C7H4BrNOS/c8-4-1-2-5-6(3-4)11-7(10)9-5/h1-3H,(H,9,10) CH$LINK: CAS 62266-82-4 CH$LINK: INCHIKEY HECJMTPEVWQFCY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109408.txt b/BAFG/MSBNK-BAFG-CSL2311109408.txt index 1e0285a6d3c..a2b9e99a6dc 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109408.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109408.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC2=C(C=C1Br)SC(=O)N2 CH$IUPAC: InChI=1S/C7H4BrNOS/c8-4-1-2-5-6(3-4)11-7(10)9-5/h1-3H,(H,9,10) CH$LINK: CAS 62266-82-4 CH$LINK: INCHIKEY HECJMTPEVWQFCY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109409.txt b/BAFG/MSBNK-BAFG-CSL2311109409.txt index b2e18706636..e5f18f4077a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109409.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109409.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC2=C(C=C1Br)SC(=O)N2 CH$IUPAC: InChI=1S/C7H4BrNOS/c8-4-1-2-5-6(3-4)11-7(10)9-5/h1-3H,(H,9,10) CH$LINK: CAS 62266-82-4 CH$LINK: INCHIKEY HECJMTPEVWQFCY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109410.txt b/BAFG/MSBNK-BAFG-CSL2311109410.txt index de1c8fbe4d8..0874ecb3a57 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109410.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109410.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC2=C(C=C1Br)SC(=O)N2 CH$IUPAC: InChI=1S/C7H4BrNOS/c8-4-1-2-5-6(3-4)11-7(10)9-5/h1-3H,(H,9,10) CH$LINK: CAS 62266-82-4 CH$LINK: INCHIKEY HECJMTPEVWQFCY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109411.txt b/BAFG/MSBNK-BAFG-CSL2311109411.txt index 8ebb772a461..7c0ba9177aa 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109411.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109411.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC2=C(C=C1Br)SC(=O)N2 CH$IUPAC: InChI=1S/C7H4BrNOS/c8-4-1-2-5-6(3-4)11-7(10)9-5/h1-3H,(H,9,10) CH$LINK: CAS 62266-82-4 CH$LINK: INCHIKEY HECJMTPEVWQFCY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109412.txt b/BAFG/MSBNK-BAFG-CSL2311109412.txt index 6787715f407..03c086c3405 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109412.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109412.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC2=C(C=C1Br)SC(=O)N2 CH$IUPAC: InChI=1S/C7H4BrNOS/c8-4-1-2-5-6(3-4)11-7(10)9-5/h1-3H,(H,9,10) CH$LINK: CAS 62266-82-4 CH$LINK: INCHIKEY HECJMTPEVWQFCY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109413.txt b/BAFG/MSBNK-BAFG-CSL2311109413.txt index 163f9d12573..6f7c5ff0b1d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109413.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109413.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC2=C(C=C1Br)SC(=O)N2 CH$IUPAC: InChI=1S/C7H4BrNOS/c8-4-1-2-5-6(3-4)11-7(10)9-5/h1-3H,(H,9,10) CH$LINK: CAS 62266-82-4 CH$LINK: INCHIKEY HECJMTPEVWQFCY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109414.txt b/BAFG/MSBNK-BAFG-CSL2311109414.txt index 6d20b7bae3a..44afb87a55a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109414.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109414.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC2=C(C=C1Br)SC(=O)N2 CH$IUPAC: InChI=1S/C7H4BrNOS/c8-4-1-2-5-6(3-4)11-7(10)9-5/h1-3H,(H,9,10) CH$LINK: CAS 62266-82-4 CH$LINK: INCHIKEY HECJMTPEVWQFCY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109415.txt b/BAFG/MSBNK-BAFG-CSL2311109415.txt index a34e342f618..74448c2423e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109415.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109415.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)NCC(COC1=NSN=C1N2CCOCC2)O CH$IUPAC: InChI=1S/C13H24N4O3S/c1-13(2,3)14-8-10(18)9-20-12-11(15-21-16-12)17-4-6-19-7-5-17/h10,14,18H,4-9H2,1-3H3 CH$LINK: CAS 26839-75-8 CH$LINK: INCHIKEY BLJRIMJGRPQVNF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109416.txt b/BAFG/MSBNK-BAFG-CSL2311109416.txt index ae2f8e53e9d..bb5c535a56c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109416.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109416.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)NCC(COC1=NSN=C1N2CCOCC2)O CH$IUPAC: InChI=1S/C13H24N4O3S/c1-13(2,3)14-8-10(18)9-20-12-11(15-21-16-12)17-4-6-19-7-5-17/h10,14,18H,4-9H2,1-3H3 CH$LINK: CAS 26839-75-8 CH$LINK: INCHIKEY BLJRIMJGRPQVNF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109417.txt b/BAFG/MSBNK-BAFG-CSL2311109417.txt index c2a659b5d09..53e6d57a3bd 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109417.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109417.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)NCC(COC1=NSN=C1N2CCOCC2)O CH$IUPAC: InChI=1S/C13H24N4O3S/c1-13(2,3)14-8-10(18)9-20-12-11(15-21-16-12)17-4-6-19-7-5-17/h10,14,18H,4-9H2,1-3H3 CH$LINK: CAS 26839-75-8 CH$LINK: INCHIKEY BLJRIMJGRPQVNF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109418.txt b/BAFG/MSBNK-BAFG-CSL2311109418.txt index e3fe3493bcd..9b3f7aef4bd 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109418.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109418.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)NCC(COC1=NSN=C1N2CCOCC2)O CH$IUPAC: InChI=1S/C13H24N4O3S/c1-13(2,3)14-8-10(18)9-20-12-11(15-21-16-12)17-4-6-19-7-5-17/h10,14,18H,4-9H2,1-3H3 CH$LINK: CAS 26839-75-8 CH$LINK: INCHIKEY BLJRIMJGRPQVNF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109419.txt b/BAFG/MSBNK-BAFG-CSL2311109419.txt index 92fb46b5b37..7042ee2adcf 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109419.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109419.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)NCC(COC1=NSN=C1N2CCOCC2)O CH$IUPAC: InChI=1S/C13H24N4O3S/c1-13(2,3)14-8-10(18)9-20-12-11(15-21-16-12)17-4-6-19-7-5-17/h10,14,18H,4-9H2,1-3H3 CH$LINK: CAS 26839-75-8 CH$LINK: INCHIKEY BLJRIMJGRPQVNF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109420.txt b/BAFG/MSBNK-BAFG-CSL2311109420.txt index 9bc0038f4c7..e419e3cace2 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109420.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109420.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)NCC(COC1=NSN=C1N2CCOCC2)O CH$IUPAC: InChI=1S/C13H24N4O3S/c1-13(2,3)14-8-10(18)9-20-12-11(15-21-16-12)17-4-6-19-7-5-17/h10,14,18H,4-9H2,1-3H3 CH$LINK: CAS 26839-75-8 CH$LINK: INCHIKEY BLJRIMJGRPQVNF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109421.txt b/BAFG/MSBNK-BAFG-CSL2311109421.txt index 3a92b363588..f58a3664fbb 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109421.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109421.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)NCC(COC1=NSN=C1N2CCOCC2)O CH$IUPAC: InChI=1S/C13H24N4O3S/c1-13(2,3)14-8-10(18)9-20-12-11(15-21-16-12)17-4-6-19-7-5-17/h10,14,18H,4-9H2,1-3H3 CH$LINK: CAS 26839-75-8 CH$LINK: INCHIKEY BLJRIMJGRPQVNF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109422.txt b/BAFG/MSBNK-BAFG-CSL2311109422.txt index c1a28048f68..321e67af58e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109422.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109422.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)NCC(COC1=NSN=C1N2CCOCC2)O CH$IUPAC: InChI=1S/C13H24N4O3S/c1-13(2,3)14-8-10(18)9-20-12-11(15-21-16-12)17-4-6-19-7-5-17/h10,14,18H,4-9H2,1-3H3 CH$LINK: CAS 26839-75-8 CH$LINK: INCHIKEY BLJRIMJGRPQVNF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109423.txt b/BAFG/MSBNK-BAFG-CSL2311109423.txt index 6606cc49ec6..e29025e76ff 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109423.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109423.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)NCC(COC1=NSN=C1N2CCOCC2)O CH$IUPAC: InChI=1S/C13H24N4O3S/c1-13(2,3)14-8-10(18)9-20-12-11(15-21-16-12)17-4-6-19-7-5-17/h10,14,18H,4-9H2,1-3H3 CH$LINK: CAS 26839-75-8 CH$LINK: INCHIKEY BLJRIMJGRPQVNF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109424.txt b/BAFG/MSBNK-BAFG-CSL2311109424.txt index a9f05e033dd..25c2bc3d78b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109424.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109424.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)NCC(COC1=NSN=C1N2CCOCC2)O CH$IUPAC: InChI=1S/C13H24N4O3S/c1-13(2,3)14-8-10(18)9-20-12-11(15-21-16-12)17-4-6-19-7-5-17/h10,14,18H,4-9H2,1-3H3 CH$LINK: CAS 26839-75-8 CH$LINK: INCHIKEY BLJRIMJGRPQVNF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109425.txt b/BAFG/MSBNK-BAFG-CSL2311109425.txt index 56e0c4c1bd9..86574f52b13 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109425.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109425.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)NCC(COC1=NSN=C1N2CCOCC2)O CH$IUPAC: InChI=1S/C13H24N4O3S/c1-13(2,3)14-8-10(18)9-20-12-11(15-21-16-12)17-4-6-19-7-5-17/h10,14,18H,4-9H2,1-3H3 CH$LINK: CAS 26839-75-8 CH$LINK: INCHIKEY BLJRIMJGRPQVNF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109426.txt b/BAFG/MSBNK-BAFG-CSL2311109426.txt index d26ec0e429b..c0c0247a267 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109426.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109426.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)NCC(COC1=NSN=C1N2CCOCC2)O CH$IUPAC: InChI=1S/C13H24N4O3S/c1-13(2,3)14-8-10(18)9-20-12-11(15-21-16-12)17-4-6-19-7-5-17/h10,14,18H,4-9H2,1-3H3 CH$LINK: CAS 26839-75-8 CH$LINK: INCHIKEY BLJRIMJGRPQVNF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109427.txt b/BAFG/MSBNK-BAFG-CSL2311109427.txt index 846e65b8609..d33751b71b2 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109427.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109427.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)NCC(COC1=NSN=C1N2CCOCC2)O CH$IUPAC: InChI=1S/C13H24N4O3S/c1-13(2,3)14-8-10(18)9-20-12-11(15-21-16-12)17-4-6-19-7-5-17/h10,14,18H,4-9H2,1-3H3 CH$LINK: CAS 26839-75-8 CH$LINK: INCHIKEY BLJRIMJGRPQVNF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109428.txt b/BAFG/MSBNK-BAFG-CSL2311109428.txt index b91f51baec4..4e4900811ea 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109428.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109428.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)NCC(COC1=NSN=C1N2CCOCC2)O CH$IUPAC: InChI=1S/C13H24N4O3S/c1-13(2,3)14-8-10(18)9-20-12-11(15-21-16-12)17-4-6-19-7-5-17/h10,14,18H,4-9H2,1-3H3 CH$LINK: CAS 26839-75-8 CH$LINK: INCHIKEY BLJRIMJGRPQVNF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109429.txt b/BAFG/MSBNK-BAFG-CSL2311109429.txt index c9c3384812a..0d3ebf99582 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109429.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109429.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)(C)NCC(COC1=NSN=C1N2CCOCC2)O CH$IUPAC: InChI=1S/C13H24N4O3S/c1-13(2,3)14-8-10(18)9-20-12-11(15-21-16-12)17-4-6-19-7-5-17/h10,14,18H,4-9H2,1-3H3 CH$LINK: CAS 26839-75-8 CH$LINK: INCHIKEY BLJRIMJGRPQVNF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109430.txt b/BAFG/MSBNK-BAFG-CSL2311109430.txt index ad79f778a67..8f76d466a13 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109430.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109430.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=NOCC1=CC=CC=C1C(=NOC)C(=O)OC)C2=CC(=CC=C2)C(F)(F)F CH$IUPAC: InChI=1S/C20H19F3N2O4/c1-13(14-8-6-9-16(11-14)20(21,22)23)24-29-12-15-7-4-5-10-17(15)18(25-28-3)19(26)27-2/h4-11H,12H2,1-3H3 CH$LINK: CAS 141517-21-7 CH$LINK: INCHIKEY ONCZDRURRATYFI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004551; Organic compounds; Benzenoids; Benzene and substituted derivatives; Trifluoromethylbenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109431.txt b/BAFG/MSBNK-BAFG-CSL2311109431.txt index 681114f8921..4836cd55598 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109431.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109431.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=NOCC1=CC=CC=C1C(=NOC)C(=O)OC)C2=CC(=CC=C2)C(F)(F)F CH$IUPAC: InChI=1S/C20H19F3N2O4/c1-13(14-8-6-9-16(11-14)20(21,22)23)24-29-12-15-7-4-5-10-17(15)18(25-28-3)19(26)27-2/h4-11H,12H2,1-3H3 CH$LINK: CAS 141517-21-7 CH$LINK: INCHIKEY ONCZDRURRATYFI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004551; Organic compounds; Benzenoids; Benzene and substituted derivatives; Trifluoromethylbenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109432.txt b/BAFG/MSBNK-BAFG-CSL2311109432.txt index dddf2a73676..f8bb18744c5 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109432.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109432.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=NOCC1=CC=CC=C1C(=NOC)C(=O)OC)C2=CC(=CC=C2)C(F)(F)F CH$IUPAC: InChI=1S/C20H19F3N2O4/c1-13(14-8-6-9-16(11-14)20(21,22)23)24-29-12-15-7-4-5-10-17(15)18(25-28-3)19(26)27-2/h4-11H,12H2,1-3H3 CH$LINK: CAS 141517-21-7 CH$LINK: INCHIKEY ONCZDRURRATYFI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004551; Organic compounds; Benzenoids; Benzene and substituted derivatives; Trifluoromethylbenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109433.txt b/BAFG/MSBNK-BAFG-CSL2311109433.txt index 844336529a9..9b6572f3d00 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109433.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109433.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=NOCC1=CC=CC=C1C(=NOC)C(=O)OC)C2=CC(=CC=C2)C(F)(F)F CH$IUPAC: InChI=1S/C20H19F3N2O4/c1-13(14-8-6-9-16(11-14)20(21,22)23)24-29-12-15-7-4-5-10-17(15)18(25-28-3)19(26)27-2/h4-11H,12H2,1-3H3 CH$LINK: CAS 141517-21-7 CH$LINK: INCHIKEY ONCZDRURRATYFI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004551; Organic compounds; Benzenoids; Benzene and substituted derivatives; Trifluoromethylbenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109434.txt b/BAFG/MSBNK-BAFG-CSL2311109434.txt index 6c1fe2bb520..410cfc159d4 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109434.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109434.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=NOCC1=CC=CC=C1C(=NOC)C(=O)OC)C2=CC(=CC=C2)C(F)(F)F CH$IUPAC: InChI=1S/C20H19F3N2O4/c1-13(14-8-6-9-16(11-14)20(21,22)23)24-29-12-15-7-4-5-10-17(15)18(25-28-3)19(26)27-2/h4-11H,12H2,1-3H3 CH$LINK: CAS 141517-21-7 CH$LINK: INCHIKEY ONCZDRURRATYFI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004551; Organic compounds; Benzenoids; Benzene and substituted derivatives; Trifluoromethylbenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109435.txt b/BAFG/MSBNK-BAFG-CSL2311109435.txt index b9ca02a5c57..5b09079fbc6 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109435.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109435.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=NOCC1=CC=CC=C1C(=NOC)C(=O)OC)C2=CC(=CC=C2)C(F)(F)F CH$IUPAC: InChI=1S/C20H19F3N2O4/c1-13(14-8-6-9-16(11-14)20(21,22)23)24-29-12-15-7-4-5-10-17(15)18(25-28-3)19(26)27-2/h4-11H,12H2,1-3H3 CH$LINK: CAS 141517-21-7 CH$LINK: INCHIKEY ONCZDRURRATYFI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004551; Organic compounds; Benzenoids; Benzene and substituted derivatives; Trifluoromethylbenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109436.txt b/BAFG/MSBNK-BAFG-CSL2311109436.txt index 7bf1a83bc0f..80ace65cc87 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109436.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109436.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=NOCC1=CC=CC=C1C(=NOC)C(=O)OC)C2=CC(=CC=C2)C(F)(F)F CH$IUPAC: InChI=1S/C20H19F3N2O4/c1-13(14-8-6-9-16(11-14)20(21,22)23)24-29-12-15-7-4-5-10-17(15)18(25-28-3)19(26)27-2/h4-11H,12H2,1-3H3 CH$LINK: CAS 141517-21-7 CH$LINK: INCHIKEY ONCZDRURRATYFI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004551; Organic compounds; Benzenoids; Benzene and substituted derivatives; Trifluoromethylbenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109437.txt b/BAFG/MSBNK-BAFG-CSL2311109437.txt index 56a00b8390c..e3a6eab7b64 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109437.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109437.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=NOCC1=CC=CC=C1C(=NOC)C(=O)OC)C2=CC(=CC=C2)C(F)(F)F CH$IUPAC: InChI=1S/C20H19F3N2O4/c1-13(14-8-6-9-16(11-14)20(21,22)23)24-29-12-15-7-4-5-10-17(15)18(25-28-3)19(26)27-2/h4-11H,12H2,1-3H3 CH$LINK: CAS 141517-21-7 CH$LINK: INCHIKEY ONCZDRURRATYFI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004551; Organic compounds; Benzenoids; Benzene and substituted derivatives; Trifluoromethylbenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109438.txt b/BAFG/MSBNK-BAFG-CSL2311109438.txt index 92c92b75a6b..e795a97a9a7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109438.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109438.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=NOCC1=CC=CC=C1C(=NOC)C(=O)OC)C2=CC(=CC=C2)C(F)(F)F CH$IUPAC: InChI=1S/C20H19F3N2O4/c1-13(14-8-6-9-16(11-14)20(21,22)23)24-29-12-15-7-4-5-10-17(15)18(25-28-3)19(26)27-2/h4-11H,12H2,1-3H3 CH$LINK: CAS 141517-21-7 CH$LINK: INCHIKEY ONCZDRURRATYFI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004551; Organic compounds; Benzenoids; Benzene and substituted derivatives; Trifluoromethylbenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109439.txt b/BAFG/MSBNK-BAFG-CSL2311109439.txt index aa353598130..0f331a2e271 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109439.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109439.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=NOCC1=CC=CC=C1C(=NOC)C(=O)OC)C2=CC(=CC=C2)C(F)(F)F CH$IUPAC: InChI=1S/C20H19F3N2O4/c1-13(14-8-6-9-16(11-14)20(21,22)23)24-29-12-15-7-4-5-10-17(15)18(25-28-3)19(26)27-2/h4-11H,12H2,1-3H3 CH$LINK: CAS 141517-21-7 CH$LINK: INCHIKEY ONCZDRURRATYFI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004551; Organic compounds; Benzenoids; Benzene and substituted derivatives; Trifluoromethylbenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109440.txt b/BAFG/MSBNK-BAFG-CSL2311109440.txt index 2ef22da7dc9..1162ef267f7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109440.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109440.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=NOCC1=CC=CC=C1C(=NOC)C(=O)OC)C2=CC(=CC=C2)C(F)(F)F CH$IUPAC: InChI=1S/C20H19F3N2O4/c1-13(14-8-6-9-16(11-14)20(21,22)23)24-29-12-15-7-4-5-10-17(15)18(25-28-3)19(26)27-2/h4-11H,12H2,1-3H3 CH$LINK: CAS 141517-21-7 CH$LINK: INCHIKEY ONCZDRURRATYFI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004551; Organic compounds; Benzenoids; Benzene and substituted derivatives; Trifluoromethylbenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109441.txt b/BAFG/MSBNK-BAFG-CSL2311109441.txt index b6b1d530f8e..35c189ed664 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109441.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109441.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=NOCC1=CC=CC=C1C(=NOC)C(=O)OC)C2=CC(=CC=C2)C(F)(F)F CH$IUPAC: InChI=1S/C20H19F3N2O4/c1-13(14-8-6-9-16(11-14)20(21,22)23)24-29-12-15-7-4-5-10-17(15)18(25-28-3)19(26)27-2/h4-11H,12H2,1-3H3 CH$LINK: CAS 141517-21-7 CH$LINK: INCHIKEY ONCZDRURRATYFI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004551; Organic compounds; Benzenoids; Benzene and substituted derivatives; Trifluoromethylbenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109442.txt b/BAFG/MSBNK-BAFG-CSL2311109442.txt index f5157ea31cf..ad40633408d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109442.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109442.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=NOCC1=CC=CC=C1C(=NOC)C(=O)OC)C2=CC(=CC=C2)C(F)(F)F CH$IUPAC: InChI=1S/C20H19F3N2O4/c1-13(14-8-6-9-16(11-14)20(21,22)23)24-29-12-15-7-4-5-10-17(15)18(25-28-3)19(26)27-2/h4-11H,12H2,1-3H3 CH$LINK: CAS 141517-21-7 CH$LINK: INCHIKEY ONCZDRURRATYFI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004551; Organic compounds; Benzenoids; Benzene and substituted derivatives; Trifluoromethylbenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109443.txt b/BAFG/MSBNK-BAFG-CSL2311109443.txt index 07883b3d3b9..fc6bc4c5ba1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109443.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109443.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=NOCC1=CC=CC=C1C(=NOC)C(=O)OC)C2=CC(=CC=C2)C(F)(F)F CH$IUPAC: InChI=1S/C20H19F3N2O4/c1-13(14-8-6-9-16(11-14)20(21,22)23)24-29-12-15-7-4-5-10-17(15)18(25-28-3)19(26)27-2/h4-11H,12H2,1-3H3 CH$LINK: CAS 141517-21-7 CH$LINK: INCHIKEY ONCZDRURRATYFI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004551; Organic compounds; Benzenoids; Benzene and substituted derivatives; Trifluoromethylbenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109444.txt b/BAFG/MSBNK-BAFG-CSL2311109444.txt index c4a377befcf..6d634b950c3 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109444.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109444.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=NOCC1=CC=CC=C1C(=NOC)C(=O)OC)C2=CC(=CC=C2)C(F)(F)F CH$IUPAC: InChI=1S/C20H19F3N2O4/c1-13(14-8-6-9-16(11-14)20(21,22)23)24-29-12-15-7-4-5-10-17(15)18(25-28-3)19(26)27-2/h4-11H,12H2,1-3H3 CH$LINK: CAS 141517-21-7 CH$LINK: INCHIKEY ONCZDRURRATYFI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004551; Organic compounds; Benzenoids; Benzene and substituted derivatives; Trifluoromethylbenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109445.txt b/BAFG/MSBNK-BAFG-CSL2311109445.txt index 50f6df59a1d..9a520f5346f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109445.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109445.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(=NOCC1=CC=CC=C1C(=NOC)C(=O)OC)C2=CC(=CC=C2)C(F)(F)F CH$IUPAC: InChI=1S/C20H19F3N2O4/c1-13(14-8-6-9-16(11-14)20(21,22)23)24-29-12-15-7-4-5-10-17(15)18(25-28-3)19(26)27-2/h4-11H,12H2,1-3H3 CH$LINK: CAS 141517-21-7 CH$LINK: INCHIKEY ONCZDRURRATYFI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004551; Organic compounds; Benzenoids; Benzene and substituted derivatives; Trifluoromethylbenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109446.txt b/BAFG/MSBNK-BAFG-CSL2311109446.txt index d2b97ff28da..7357ff22adf 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109446.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109446.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCC1C(=O)N(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C19H20N2O2/c1-2-3-14-17-18(22)20(15-10-6-4-7-11-15)21(19(17)23)16-12-8-5-9-13-16/h4-13,17H,2-3,14H2,1H3 CH$LINK: CAS 50-33-9 CH$LINK: INCHIKEY VYMDGNCVAMGZFE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109447.txt b/BAFG/MSBNK-BAFG-CSL2311109447.txt index 4c49ec692d9..f0ca61e3257 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109447.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109447.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCC1C(=O)N(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C19H20N2O2/c1-2-3-14-17-18(22)20(15-10-6-4-7-11-15)21(19(17)23)16-12-8-5-9-13-16/h4-13,17H,2-3,14H2,1H3 CH$LINK: CAS 50-33-9 CH$LINK: INCHIKEY VYMDGNCVAMGZFE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109448.txt b/BAFG/MSBNK-BAFG-CSL2311109448.txt index a8a7f2d6250..fa72e621303 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109448.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109448.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCC1C(=O)N(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C19H20N2O2/c1-2-3-14-17-18(22)20(15-10-6-4-7-11-15)21(19(17)23)16-12-8-5-9-13-16/h4-13,17H,2-3,14H2,1H3 CH$LINK: CAS 50-33-9 CH$LINK: INCHIKEY VYMDGNCVAMGZFE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109449.txt b/BAFG/MSBNK-BAFG-CSL2311109449.txt index f0989a2e556..0ea4278d0ac 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109449.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109449.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCC1C(=O)N(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C19H20N2O2/c1-2-3-14-17-18(22)20(15-10-6-4-7-11-15)21(19(17)23)16-12-8-5-9-13-16/h4-13,17H,2-3,14H2,1H3 CH$LINK: CAS 50-33-9 CH$LINK: INCHIKEY VYMDGNCVAMGZFE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109450.txt b/BAFG/MSBNK-BAFG-CSL2311109450.txt index 3afe7db3c1f..399b86a2da2 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109450.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109450.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCC1C(=O)N(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C19H20N2O2/c1-2-3-14-17-18(22)20(15-10-6-4-7-11-15)21(19(17)23)16-12-8-5-9-13-16/h4-13,17H,2-3,14H2,1H3 CH$LINK: CAS 50-33-9 CH$LINK: INCHIKEY VYMDGNCVAMGZFE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109451.txt b/BAFG/MSBNK-BAFG-CSL2311109451.txt index 9492242b076..dc53c730a39 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109451.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109451.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCC1C(=O)N(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C19H20N2O2/c1-2-3-14-17-18(22)20(15-10-6-4-7-11-15)21(19(17)23)16-12-8-5-9-13-16/h4-13,17H,2-3,14H2,1H3 CH$LINK: CAS 50-33-9 CH$LINK: INCHIKEY VYMDGNCVAMGZFE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109452.txt b/BAFG/MSBNK-BAFG-CSL2311109452.txt index e8954c774b3..b9119452ecf 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109452.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109452.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCC1C(=O)N(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C19H20N2O2/c1-2-3-14-17-18(22)20(15-10-6-4-7-11-15)21(19(17)23)16-12-8-5-9-13-16/h4-13,17H,2-3,14H2,1H3 CH$LINK: CAS 50-33-9 CH$LINK: INCHIKEY VYMDGNCVAMGZFE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109453.txt b/BAFG/MSBNK-BAFG-CSL2311109453.txt index 4902d0f9225..f71ab75947e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109453.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109453.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCC1C(=O)N(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C19H20N2O2/c1-2-3-14-17-18(22)20(15-10-6-4-7-11-15)21(19(17)23)16-12-8-5-9-13-16/h4-13,17H,2-3,14H2,1H3 CH$LINK: CAS 50-33-9 CH$LINK: INCHIKEY VYMDGNCVAMGZFE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109454.txt b/BAFG/MSBNK-BAFG-CSL2311109454.txt index 80d65615414..20345583bbd 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109454.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109454.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCC1C(=O)N(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C19H20N2O2/c1-2-3-14-17-18(22)20(15-10-6-4-7-11-15)21(19(17)23)16-12-8-5-9-13-16/h4-13,17H,2-3,14H2,1H3 CH$LINK: CAS 50-33-9 CH$LINK: INCHIKEY VYMDGNCVAMGZFE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109455.txt b/BAFG/MSBNK-BAFG-CSL2311109455.txt index d37a4a02f37..e79fd431361 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109455.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109455.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCC1C(=O)N(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C19H20N2O2/c1-2-3-14-17-18(22)20(15-10-6-4-7-11-15)21(19(17)23)16-12-8-5-9-13-16/h4-13,17H,2-3,14H2,1H3 CH$LINK: CAS 50-33-9 CH$LINK: INCHIKEY VYMDGNCVAMGZFE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109456.txt b/BAFG/MSBNK-BAFG-CSL2311109456.txt index a35fcac5ef4..733d2ba0276 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109456.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109456.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCC1C(=O)N(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C19H20N2O2/c1-2-3-14-17-18(22)20(15-10-6-4-7-11-15)21(19(17)23)16-12-8-5-9-13-16/h4-13,17H,2-3,14H2,1H3 CH$LINK: CAS 50-33-9 CH$LINK: INCHIKEY VYMDGNCVAMGZFE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109457.txt b/BAFG/MSBNK-BAFG-CSL2311109457.txt index 1c04c9125c7..5686fd0fecd 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109457.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109457.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCC1C(=O)N(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C19H20N2O2/c1-2-3-14-17-18(22)20(15-10-6-4-7-11-15)21(19(17)23)16-12-8-5-9-13-16/h4-13,17H,2-3,14H2,1H3 CH$LINK: CAS 50-33-9 CH$LINK: INCHIKEY VYMDGNCVAMGZFE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109458.txt b/BAFG/MSBNK-BAFG-CSL2311109458.txt index d8bebcd7980..193dc79d7bb 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109458.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109458.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCC1C(=O)N(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C19H20N2O2/c1-2-3-14-17-18(22)20(15-10-6-4-7-11-15)21(19(17)23)16-12-8-5-9-13-16/h4-13,17H,2-3,14H2,1H3 CH$LINK: CAS 50-33-9 CH$LINK: INCHIKEY VYMDGNCVAMGZFE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109459.txt b/BAFG/MSBNK-BAFG-CSL2311109459.txt index 92fbb28208a..fc15d9f9128 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109459.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109459.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCC1C(=O)N(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C19H20N2O2/c1-2-3-14-17-18(22)20(15-10-6-4-7-11-15)21(19(17)23)16-12-8-5-9-13-16/h4-13,17H,2-3,14H2,1H3 CH$LINK: CAS 50-33-9 CH$LINK: INCHIKEY VYMDGNCVAMGZFE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109460.txt b/BAFG/MSBNK-BAFG-CSL2311109460.txt index 5449e486909..358bcb38929 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109460.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109460.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCC1C(=O)N(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C19H20N2O2/c1-2-3-14-17-18(22)20(15-10-6-4-7-11-15)21(19(17)23)16-12-8-5-9-13-16/h4-13,17H,2-3,14H2,1H3 CH$LINK: CAS 50-33-9 CH$LINK: INCHIKEY VYMDGNCVAMGZFE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109461.txt b/BAFG/MSBNK-BAFG-CSL2311109461.txt index 081427f145b..aec1ec2ee2b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109461.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109461.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCC1C(=O)N(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C19H20N2O2/c1-2-3-14-17-18(22)20(15-10-6-4-7-11-15)21(19(17)23)16-12-8-5-9-13-16/h4-13,17H,2-3,14H2,1H3 CH$LINK: CAS 50-33-9 CH$LINK: INCHIKEY VYMDGNCVAMGZFE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109462.txt b/BAFG/MSBNK-BAFG-CSL2311109462.txt index 2c89e91251d..46d3e0b33ed 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109462.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109462.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCN1CC(OC(C1)C)C CH$IUPAC: InChI=1S/C19H39NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-20-16-18(2)21-19(3)17-20/h18-19H,4-17H2,1-3H3 CH$LINK: CAS 24602-86-6 CH$LINK: INCHIKEY YTOPFCCWCSOHFV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000392; Organic compounds; Organoheterocyclic compounds; Oxazinanes; Morpholines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109463.txt b/BAFG/MSBNK-BAFG-CSL2311109463.txt index 13cc4c6be68..efb18588135 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109463.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109463.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCN1CC(OC(C1)C)C CH$IUPAC: InChI=1S/C19H39NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-20-16-18(2)21-19(3)17-20/h18-19H,4-17H2,1-3H3 CH$LINK: CAS 24602-86-6 CH$LINK: INCHIKEY YTOPFCCWCSOHFV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000392; Organic compounds; Organoheterocyclic compounds; Oxazinanes; Morpholines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109464.txt b/BAFG/MSBNK-BAFG-CSL2311109464.txt index 21c2856e80a..7907c0ea40d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109464.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109464.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCN1CC(OC(C1)C)C CH$IUPAC: InChI=1S/C19H39NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-20-16-18(2)21-19(3)17-20/h18-19H,4-17H2,1-3H3 CH$LINK: CAS 24602-86-6 CH$LINK: INCHIKEY YTOPFCCWCSOHFV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000392; Organic compounds; Organoheterocyclic compounds; Oxazinanes; Morpholines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109465.txt b/BAFG/MSBNK-BAFG-CSL2311109465.txt index 903bdf3cd5b..f3ed811c6a7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109465.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109465.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCN1CC(OC(C1)C)C CH$IUPAC: InChI=1S/C19H39NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-20-16-18(2)21-19(3)17-20/h18-19H,4-17H2,1-3H3 CH$LINK: CAS 24602-86-6 CH$LINK: INCHIKEY YTOPFCCWCSOHFV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000392; Organic compounds; Organoheterocyclic compounds; Oxazinanes; Morpholines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109466.txt b/BAFG/MSBNK-BAFG-CSL2311109466.txt index 1b7b640cf47..e84cceaadbe 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109466.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109466.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCN1CC(OC(C1)C)C CH$IUPAC: InChI=1S/C19H39NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-20-16-18(2)21-19(3)17-20/h18-19H,4-17H2,1-3H3 CH$LINK: CAS 24602-86-6 CH$LINK: INCHIKEY YTOPFCCWCSOHFV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000392; Organic compounds; Organoheterocyclic compounds; Oxazinanes; Morpholines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109467.txt b/BAFG/MSBNK-BAFG-CSL2311109467.txt index 5a5e0889dc7..1f3ae6a1d46 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109467.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109467.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCN1CC(OC(C1)C)C CH$IUPAC: InChI=1S/C19H39NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-20-16-18(2)21-19(3)17-20/h18-19H,4-17H2,1-3H3 CH$LINK: CAS 24602-86-6 CH$LINK: INCHIKEY YTOPFCCWCSOHFV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000392; Organic compounds; Organoheterocyclic compounds; Oxazinanes; Morpholines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109468.txt b/BAFG/MSBNK-BAFG-CSL2311109468.txt index 675408dced5..d40b9fa536b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109468.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109468.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCN1CC(OC(C1)C)C CH$IUPAC: InChI=1S/C19H39NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-20-16-18(2)21-19(3)17-20/h18-19H,4-17H2,1-3H3 CH$LINK: CAS 24602-86-6 CH$LINK: INCHIKEY YTOPFCCWCSOHFV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000392; Organic compounds; Organoheterocyclic compounds; Oxazinanes; Morpholines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109469.txt b/BAFG/MSBNK-BAFG-CSL2311109469.txt index 34c49371a5b..f240faca6d1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109469.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109469.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCN1CC(OC(C1)C)C CH$IUPAC: InChI=1S/C19H39NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-20-16-18(2)21-19(3)17-20/h18-19H,4-17H2,1-3H3 CH$LINK: CAS 24602-86-6 CH$LINK: INCHIKEY YTOPFCCWCSOHFV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000392; Organic compounds; Organoheterocyclic compounds; Oxazinanes; Morpholines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109470.txt b/BAFG/MSBNK-BAFG-CSL2311109470.txt index 43bae1fcafb..68a57bbe7ff 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109470.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109470.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCN1CC(OC(C1)C)C CH$IUPAC: InChI=1S/C19H39NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-20-16-18(2)21-19(3)17-20/h18-19H,4-17H2,1-3H3 CH$LINK: CAS 24602-86-6 CH$LINK: INCHIKEY YTOPFCCWCSOHFV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000392; Organic compounds; Organoheterocyclic compounds; Oxazinanes; Morpholines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109471.txt b/BAFG/MSBNK-BAFG-CSL2311109471.txt index ee0422b7c72..8cabdacef92 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109471.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109471.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCCN1CC(OC(C1)C)C CH$IUPAC: InChI=1S/C19H39NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-20-16-18(2)21-19(3)17-20/h18-19H,4-17H2,1-3H3 CH$LINK: CAS 24602-86-6 CH$LINK: INCHIKEY YTOPFCCWCSOHFV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000392; Organic compounds; Organoheterocyclic compounds; Oxazinanes; Morpholines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109472.txt b/BAFG/MSBNK-BAFG-CSL2311109472.txt index 42705392b58..2501eeb4255 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109472.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109472.txt @@ -15,6 +15,7 @@ CH$SMILES: C1C(C(OC1N2C=NC3=C2NC(=NC3=O)N)CO)O CH$IUPAC: InChI=1S/C10H13N5O4/c11-10-13-8-7(9(18)14-10)12-3-15(8)6-1-4(17)5(2-16)19-6/h3-6,16-17H,1-2H2,(H3,11,13,14,18) CH$LINK: CAS 116002-28-9 CH$LINK: INCHIKEY YKBGVTZYEHREMT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002177; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleosides; Purine 2'-deoxyribonucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109473.txt b/BAFG/MSBNK-BAFG-CSL2311109473.txt index 0e5f0d6271c..fae192b1b79 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109473.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109473.txt @@ -15,6 +15,7 @@ CH$SMILES: C1C(C(OC1N2C=NC3=C2NC(=NC3=O)N)CO)O CH$IUPAC: InChI=1S/C10H13N5O4/c11-10-13-8-7(9(18)14-10)12-3-15(8)6-1-4(17)5(2-16)19-6/h3-6,16-17H,1-2H2,(H3,11,13,14,18) CH$LINK: CAS 116002-28-9 CH$LINK: INCHIKEY YKBGVTZYEHREMT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002177; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleosides; Purine 2'-deoxyribonucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109474.txt b/BAFG/MSBNK-BAFG-CSL2311109474.txt index 2d1ee5474a5..7dc1d8a287e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109474.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109474.txt @@ -15,6 +15,7 @@ CH$SMILES: C1C(C(OC1N2C=NC3=C2NC(=NC3=O)N)CO)O CH$IUPAC: InChI=1S/C10H13N5O4/c11-10-13-8-7(9(18)14-10)12-3-15(8)6-1-4(17)5(2-16)19-6/h3-6,16-17H,1-2H2,(H3,11,13,14,18) CH$LINK: CAS 116002-28-9 CH$LINK: INCHIKEY YKBGVTZYEHREMT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002177; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleosides; Purine 2'-deoxyribonucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109475.txt b/BAFG/MSBNK-BAFG-CSL2311109475.txt index f1add534133..beef1d836d0 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109475.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109475.txt @@ -15,6 +15,7 @@ CH$SMILES: C1C(C(OC1N2C=NC3=C2NC(=NC3=O)N)CO)O CH$IUPAC: InChI=1S/C10H13N5O4/c11-10-13-8-7(9(18)14-10)12-3-15(8)6-1-4(17)5(2-16)19-6/h3-6,16-17H,1-2H2,(H3,11,13,14,18) CH$LINK: CAS 116002-28-9 CH$LINK: INCHIKEY YKBGVTZYEHREMT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002177; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleosides; Purine 2'-deoxyribonucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109476.txt b/BAFG/MSBNK-BAFG-CSL2311109476.txt index 01e366a3ec5..250bfae615b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109476.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109476.txt @@ -15,6 +15,7 @@ CH$SMILES: C1C(C(OC1N2C=NC3=C2NC(=NC3=O)N)CO)O CH$IUPAC: InChI=1S/C10H13N5O4/c11-10-13-8-7(9(18)14-10)12-3-15(8)6-1-4(17)5(2-16)19-6/h3-6,16-17H,1-2H2,(H3,11,13,14,18) CH$LINK: CAS 116002-28-9 CH$LINK: INCHIKEY YKBGVTZYEHREMT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002177; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleosides; Purine 2'-deoxyribonucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109477.txt b/BAFG/MSBNK-BAFG-CSL2311109477.txt index 86382a94bb8..01422d18b99 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109477.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109477.txt @@ -15,6 +15,7 @@ CH$SMILES: C1C(C(OC1N2C=NC3=C2NC(=NC3=O)N)CO)O CH$IUPAC: InChI=1S/C10H13N5O4/c11-10-13-8-7(9(18)14-10)12-3-15(8)6-1-4(17)5(2-16)19-6/h3-6,16-17H,1-2H2,(H3,11,13,14,18) CH$LINK: CAS 116002-28-9 CH$LINK: INCHIKEY YKBGVTZYEHREMT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002177; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleosides; Purine 2'-deoxyribonucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109478.txt b/BAFG/MSBNK-BAFG-CSL2311109478.txt index 25afaf7761c..2c0512580fd 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109478.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109478.txt @@ -15,6 +15,7 @@ CH$SMILES: C1C(C(OC1N2C=NC3=C2NC(=NC3=O)N)CO)O CH$IUPAC: InChI=1S/C10H13N5O4/c11-10-13-8-7(9(18)14-10)12-3-15(8)6-1-4(17)5(2-16)19-6/h3-6,16-17H,1-2H2,(H3,11,13,14,18) CH$LINK: CAS 116002-28-9 CH$LINK: INCHIKEY YKBGVTZYEHREMT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002177; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleosides; Purine 2'-deoxyribonucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109479.txt b/BAFG/MSBNK-BAFG-CSL2311109479.txt index bb9a2202b2e..0ef59192ce8 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109479.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109479.txt @@ -15,6 +15,7 @@ CH$SMILES: C1C(C(OC1N2C=NC3=C2NC(=NC3=O)N)CO)O CH$IUPAC: InChI=1S/C10H13N5O4/c11-10-13-8-7(9(18)14-10)12-3-15(8)6-1-4(17)5(2-16)19-6/h3-6,16-17H,1-2H2,(H3,11,13,14,18) CH$LINK: CAS 116002-28-9 CH$LINK: INCHIKEY YKBGVTZYEHREMT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002177; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleosides; Purine 2'-deoxyribonucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109480.txt b/BAFG/MSBNK-BAFG-CSL2311109480.txt index b364dc0107e..d3d4bb1e6e7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109480.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109480.txt @@ -15,6 +15,7 @@ CH$SMILES: C1C(C(OC1N2C=NC3=C2NC(=NC3=O)N)CO)O CH$IUPAC: InChI=1S/C10H13N5O4/c11-10-13-8-7(9(18)14-10)12-3-15(8)6-1-4(17)5(2-16)19-6/h3-6,16-17H,1-2H2,(H3,11,13,14,18) CH$LINK: CAS 116002-28-9 CH$LINK: INCHIKEY YKBGVTZYEHREMT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002177; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleosides; Purine 2'-deoxyribonucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109497.txt b/BAFG/MSBNK-BAFG-CSL2311109497.txt index 1a340dfba7f..42bdddeb488 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109497.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109497.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1CC=CC=CC(C(CC(C(C(C(CC(=O)O1)O)OC)OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)O CH$IUPAC: InChI=1S/C43H74N2O14/c1-24-21-29(19-20-46)39(59-42-37(49)36(45(9)10)38(27(4)56-42)58-35-23-43(6,51)41(50)28(5)55-35)40(52-11)31(47)22-33(48)53-25(2)15-13-12-14-16-32(24)57-34-18-17-30(44(7)8)26(3)54-34/h12-14,16,20,24-32,34-42,47,49-51H,15,17-19,21-23H2,1-11H3 CH$LINK: CAS 24916-50-5 CH$LINK: INCHIKEY ACTOXUHEUCPTEW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000011; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbohydrates and carbohydrate conjugates AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109498.txt b/BAFG/MSBNK-BAFG-CSL2311109498.txt index 5d723f4fb08..9a1be9a11b6 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109498.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109498.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1CC=CC=CC(C(CC(C(C(C(CC(=O)O1)O)OC)OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)O CH$IUPAC: InChI=1S/C43H74N2O14/c1-24-21-29(19-20-46)39(59-42-37(49)36(45(9)10)38(27(4)56-42)58-35-23-43(6,51)41(50)28(5)55-35)40(52-11)31(47)22-33(48)53-25(2)15-13-12-14-16-32(24)57-34-18-17-30(44(7)8)26(3)54-34/h12-14,16,20,24-32,34-42,47,49-51H,15,17-19,21-23H2,1-11H3 CH$LINK: CAS 24916-50-5 CH$LINK: INCHIKEY ACTOXUHEUCPTEW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000011; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbohydrates and carbohydrate conjugates AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109499.txt b/BAFG/MSBNK-BAFG-CSL2311109499.txt index c11c490ea4b..f2e3a35d934 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109499.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109499.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1CC=CC=CC(C(CC(C(C(C(CC(=O)O1)O)OC)OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)O CH$IUPAC: InChI=1S/C43H74N2O14/c1-24-21-29(19-20-46)39(59-42-37(49)36(45(9)10)38(27(4)56-42)58-35-23-43(6,51)41(50)28(5)55-35)40(52-11)31(47)22-33(48)53-25(2)15-13-12-14-16-32(24)57-34-18-17-30(44(7)8)26(3)54-34/h12-14,16,20,24-32,34-42,47,49-51H,15,17-19,21-23H2,1-11H3 CH$LINK: CAS 24916-50-5 CH$LINK: INCHIKEY ACTOXUHEUCPTEW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000011; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbohydrates and carbohydrate conjugates AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109500.txt b/BAFG/MSBNK-BAFG-CSL2311109500.txt index 5b82542850b..94bd6d10c54 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109500.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109500.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1CC=CC=CC(C(CC(C(C(C(CC(=O)O1)O)OC)OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)O CH$IUPAC: InChI=1S/C43H74N2O14/c1-24-21-29(19-20-46)39(59-42-37(49)36(45(9)10)38(27(4)56-42)58-35-23-43(6,51)41(50)28(5)55-35)40(52-11)31(47)22-33(48)53-25(2)15-13-12-14-16-32(24)57-34-18-17-30(44(7)8)26(3)54-34/h12-14,16,20,24-32,34-42,47,49-51H,15,17-19,21-23H2,1-11H3 CH$LINK: CAS 24916-50-5 CH$LINK: INCHIKEY ACTOXUHEUCPTEW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000011; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbohydrates and carbohydrate conjugates AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109501.txt b/BAFG/MSBNK-BAFG-CSL2311109501.txt index c1e25c1e70a..66d2400421c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109501.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109501.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1CC=CC=CC(C(CC(C(C(C(CC(=O)O1)O)OC)OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)O CH$IUPAC: InChI=1S/C43H74N2O14/c1-24-21-29(19-20-46)39(59-42-37(49)36(45(9)10)38(27(4)56-42)58-35-23-43(6,51)41(50)28(5)55-35)40(52-11)31(47)22-33(48)53-25(2)15-13-12-14-16-32(24)57-34-18-17-30(44(7)8)26(3)54-34/h12-14,16,20,24-32,34-42,47,49-51H,15,17-19,21-23H2,1-11H3 CH$LINK: CAS 24916-50-5 CH$LINK: INCHIKEY ACTOXUHEUCPTEW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000011; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbohydrates and carbohydrate conjugates AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109502.txt b/BAFG/MSBNK-BAFG-CSL2311109502.txt index 11c73bdd776..df54c6c91cc 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109502.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109502.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1CC=CC=CC(C(CC(C(C(C(CC(=O)O1)O)OC)OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)O CH$IUPAC: InChI=1S/C43H74N2O14/c1-24-21-29(19-20-46)39(59-42-37(49)36(45(9)10)38(27(4)56-42)58-35-23-43(6,51)41(50)28(5)55-35)40(52-11)31(47)22-33(48)53-25(2)15-13-12-14-16-32(24)57-34-18-17-30(44(7)8)26(3)54-34/h12-14,16,20,24-32,34-42,47,49-51H,15,17-19,21-23H2,1-11H3 CH$LINK: CAS 24916-50-5 CH$LINK: INCHIKEY ACTOXUHEUCPTEW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000011; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbohydrates and carbohydrate conjugates AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109503.txt b/BAFG/MSBNK-BAFG-CSL2311109503.txt index 5fbf907a78f..ab532d53c17 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109503.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109503.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1CC=CC=CC(C(CC(C(C(C(CC(=O)O1)O)OC)OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)O CH$IUPAC: InChI=1S/C43H74N2O14/c1-24-21-29(19-20-46)39(59-42-37(49)36(45(9)10)38(27(4)56-42)58-35-23-43(6,51)41(50)28(5)55-35)40(52-11)31(47)22-33(48)53-25(2)15-13-12-14-16-32(24)57-34-18-17-30(44(7)8)26(3)54-34/h12-14,16,20,24-32,34-42,47,49-51H,15,17-19,21-23H2,1-11H3 CH$LINK: CAS 24916-50-5 CH$LINK: INCHIKEY ACTOXUHEUCPTEW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000011; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbohydrates and carbohydrate conjugates AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109504.txt b/BAFG/MSBNK-BAFG-CSL2311109504.txt index e2d868fa098..80d2f905238 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109504.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109504.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1CC=CC=CC(C(CC(C(C(C(CC(=O)O1)O)OC)OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)O CH$IUPAC: InChI=1S/C43H74N2O14/c1-24-21-29(19-20-46)39(59-42-37(49)36(45(9)10)38(27(4)56-42)58-35-23-43(6,51)41(50)28(5)55-35)40(52-11)31(47)22-33(48)53-25(2)15-13-12-14-16-32(24)57-34-18-17-30(44(7)8)26(3)54-34/h12-14,16,20,24-32,34-42,47,49-51H,15,17-19,21-23H2,1-11H3 CH$LINK: CAS 24916-50-5 CH$LINK: INCHIKEY ACTOXUHEUCPTEW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000011; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbohydrates and carbohydrate conjugates AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109505.txt b/BAFG/MSBNK-BAFG-CSL2311109505.txt index ee3100d3d36..b28f9e34426 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109505.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109505.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1CC=CC=CC(C(CC(C(C(C(CC(=O)O1)O)OC)OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)O CH$IUPAC: InChI=1S/C43H74N2O14/c1-24-21-29(19-20-46)39(59-42-37(49)36(45(9)10)38(27(4)56-42)58-35-23-43(6,51)41(50)28(5)55-35)40(52-11)31(47)22-33(48)53-25(2)15-13-12-14-16-32(24)57-34-18-17-30(44(7)8)26(3)54-34/h12-14,16,20,24-32,34-42,47,49-51H,15,17-19,21-23H2,1-11H3 CH$LINK: CAS 24916-50-5 CH$LINK: INCHIKEY ACTOXUHEUCPTEW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000011; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbohydrates and carbohydrate conjugates AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109506.txt b/BAFG/MSBNK-BAFG-CSL2311109506.txt index c4d8ea3736d..8fd05b9f119 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109506.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109506.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1CC=CC=CC(C(CC(C(C(C(CC(=O)O1)O)OC)OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)O CH$IUPAC: InChI=1S/C43H74N2O14/c1-24-21-29(19-20-46)39(59-42-37(49)36(45(9)10)38(27(4)56-42)58-35-23-43(6,51)41(50)28(5)55-35)40(52-11)31(47)22-33(48)53-25(2)15-13-12-14-16-32(24)57-34-18-17-30(44(7)8)26(3)54-34/h12-14,16,20,24-32,34-42,47,49-51H,15,17-19,21-23H2,1-11H3 CH$LINK: CAS 24916-50-5 CH$LINK: INCHIKEY ACTOXUHEUCPTEW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000011; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbohydrates and carbohydrate conjugates AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109507.txt b/BAFG/MSBNK-BAFG-CSL2311109507.txt index e07b45748fb..daa5339bcc5 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109507.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109507.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1CC=CC=CC(C(CC(C(C(C(CC(=O)O1)O)OC)OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)O CH$IUPAC: InChI=1S/C43H74N2O14/c1-24-21-29(19-20-46)39(59-42-37(49)36(45(9)10)38(27(4)56-42)58-35-23-43(6,51)41(50)28(5)55-35)40(52-11)31(47)22-33(48)53-25(2)15-13-12-14-16-32(24)57-34-18-17-30(44(7)8)26(3)54-34/h12-14,16,20,24-32,34-42,47,49-51H,15,17-19,21-23H2,1-11H3 CH$LINK: CAS 24916-50-5 CH$LINK: INCHIKEY ACTOXUHEUCPTEW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000011; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbohydrates and carbohydrate conjugates AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109508.txt b/BAFG/MSBNK-BAFG-CSL2311109508.txt index 1c46980cd2d..907a061bf16 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109508.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109508.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1CC=CC=CC(C(CC(C(C(C(CC(=O)O1)O)OC)OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)O CH$IUPAC: InChI=1S/C43H74N2O14/c1-24-21-29(19-20-46)39(59-42-37(49)36(45(9)10)38(27(4)56-42)58-35-23-43(6,51)41(50)28(5)55-35)40(52-11)31(47)22-33(48)53-25(2)15-13-12-14-16-32(24)57-34-18-17-30(44(7)8)26(3)54-34/h12-14,16,20,24-32,34-42,47,49-51H,15,17-19,21-23H2,1-11H3 CH$LINK: CAS 24916-50-5 CH$LINK: INCHIKEY ACTOXUHEUCPTEW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000011; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbohydrates and carbohydrate conjugates AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109509.txt b/BAFG/MSBNK-BAFG-CSL2311109509.txt index 534a08f45d6..9be8aa238e3 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109509.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109509.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1CC=CC=CC(C(CC(C(C(C(CC(=O)O1)O)OC)OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)O CH$IUPAC: InChI=1S/C43H74N2O14/c1-24-21-29(19-20-46)39(59-42-37(49)36(45(9)10)38(27(4)56-42)58-35-23-43(6,51)41(50)28(5)55-35)40(52-11)31(47)22-33(48)53-25(2)15-13-12-14-16-32(24)57-34-18-17-30(44(7)8)26(3)54-34/h12-14,16,20,24-32,34-42,47,49-51H,15,17-19,21-23H2,1-11H3 CH$LINK: CAS 24916-50-5 CH$LINK: INCHIKEY ACTOXUHEUCPTEW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000011; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbohydrates and carbohydrate conjugates AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109510.txt b/BAFG/MSBNK-BAFG-CSL2311109510.txt index 64e1745bc4a..f0e9cc07106 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109510.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109510.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1CC=CC=CC(C(CC(C(C(C(CC(=O)O1)O)OC)OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)O CH$IUPAC: InChI=1S/C43H74N2O14/c1-24-21-29(19-20-46)39(59-42-37(49)36(45(9)10)38(27(4)56-42)58-35-23-43(6,51)41(50)28(5)55-35)40(52-11)31(47)22-33(48)53-25(2)15-13-12-14-16-32(24)57-34-18-17-30(44(7)8)26(3)54-34/h12-14,16,20,24-32,34-42,47,49-51H,15,17-19,21-23H2,1-11H3 CH$LINK: CAS 24916-50-5 CH$LINK: INCHIKEY ACTOXUHEUCPTEW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000011; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbohydrates and carbohydrate conjugates AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109511.txt b/BAFG/MSBNK-BAFG-CSL2311109511.txt index 010bbe6a96a..187d9314218 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109511.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109511.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1CC=CC=CC(C(CC(C(C(C(CC(=O)O1)O)OC)OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)O CH$IUPAC: InChI=1S/C43H74N2O14/c1-24-21-29(19-20-46)39(59-42-37(49)36(45(9)10)38(27(4)56-42)58-35-23-43(6,51)41(50)28(5)55-35)40(52-11)31(47)22-33(48)53-25(2)15-13-12-14-16-32(24)57-34-18-17-30(44(7)8)26(3)54-34/h12-14,16,20,24-32,34-42,47,49-51H,15,17-19,21-23H2,1-11H3 CH$LINK: CAS 24916-50-5 CH$LINK: INCHIKEY ACTOXUHEUCPTEW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000011; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbohydrates and carbohydrate conjugates AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109512.txt b/BAFG/MSBNK-BAFG-CSL2311109512.txt index 50913098f75..965836b6de2 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109512.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109512.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1CC=CC=CC(C(CC(C(C(C(CC(=O)O1)O)OC)OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)O CH$IUPAC: InChI=1S/C43H74N2O14/c1-24-21-29(19-20-46)39(59-42-37(49)36(45(9)10)38(27(4)56-42)58-35-23-43(6,51)41(50)28(5)55-35)40(52-11)31(47)22-33(48)53-25(2)15-13-12-14-16-32(24)57-34-18-17-30(44(7)8)26(3)54-34/h12-14,16,20,24-32,34-42,47,49-51H,15,17-19,21-23H2,1-11H3 CH$LINK: CAS 24916-50-5 CH$LINK: INCHIKEY ACTOXUHEUCPTEW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000011; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbohydrates and carbohydrate conjugates AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109513.txt b/BAFG/MSBNK-BAFG-CSL2311109513.txt index 69cb1ee0171..38c445a6db4 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109513.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109513.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC12CCC3C(C1CCC2(C#C)O)CCC4=CC(=O)CCC34 CH$IUPAC: InChI=1S/C21H28O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,13,16-19,23H,3,5-12H2,1H3 CH$LINK: CAS 6533-00-2 CH$LINK: INCHIKEY WWYNJERNGUHSAO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001466; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Estrane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109514.txt b/BAFG/MSBNK-BAFG-CSL2311109514.txt index c14eea199f2..91400d6cd77 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109514.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109514.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC12CCC3C(C1CCC2(C#C)O)CCC4=CC(=O)CCC34 CH$IUPAC: InChI=1S/C21H28O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,13,16-19,23H,3,5-12H2,1H3 CH$LINK: CAS 6533-00-2 CH$LINK: INCHIKEY WWYNJERNGUHSAO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001466; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Estrane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109515.txt b/BAFG/MSBNK-BAFG-CSL2311109515.txt index 4e10edf7e8c..cd5b69a17d3 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109515.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109515.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC12CCC3C(C1CCC2(C#C)O)CCC4=CC(=O)CCC34 CH$IUPAC: InChI=1S/C21H28O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,13,16-19,23H,3,5-12H2,1H3 CH$LINK: CAS 6533-00-2 CH$LINK: INCHIKEY WWYNJERNGUHSAO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001466; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Estrane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109516.txt b/BAFG/MSBNK-BAFG-CSL2311109516.txt index a30c8c7404e..5b02eb08be9 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109516.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109516.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC12CCC3C(C1CCC2(C#C)O)CCC4=CC(=O)CCC34 CH$IUPAC: InChI=1S/C21H28O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,13,16-19,23H,3,5-12H2,1H3 CH$LINK: CAS 6533-00-2 CH$LINK: INCHIKEY WWYNJERNGUHSAO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001466; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Estrane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109517.txt b/BAFG/MSBNK-BAFG-CSL2311109517.txt index 2dcb6ea3bfa..80cea027e57 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109517.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109517.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC12CCC3C(C1CCC2(C#C)O)CCC4=CC(=O)CCC34 CH$IUPAC: InChI=1S/C21H28O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,13,16-19,23H,3,5-12H2,1H3 CH$LINK: CAS 6533-00-2 CH$LINK: INCHIKEY WWYNJERNGUHSAO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001466; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Estrane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109518.txt b/BAFG/MSBNK-BAFG-CSL2311109518.txt index 17a4cba55fb..e85feabb7c6 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109518.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109518.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC12CCC3C(C1CCC2(C#C)O)CCC4=CC(=O)CCC34 CH$IUPAC: InChI=1S/C21H28O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,13,16-19,23H,3,5-12H2,1H3 CH$LINK: CAS 6533-00-2 CH$LINK: INCHIKEY WWYNJERNGUHSAO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001466; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Estrane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109519.txt b/BAFG/MSBNK-BAFG-CSL2311109519.txt index 93a916d2f46..1c164fdb101 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109519.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109519.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC12CCC3C(C1CCC2(C#C)O)CCC4=CC(=O)CCC34 CH$IUPAC: InChI=1S/C21H28O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,13,16-19,23H,3,5-12H2,1H3 CH$LINK: CAS 6533-00-2 CH$LINK: INCHIKEY WWYNJERNGUHSAO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001466; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Estrane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109520.txt b/BAFG/MSBNK-BAFG-CSL2311109520.txt index 3729ea1378a..cb3d50922f6 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109520.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109520.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC12CCC3C(C1CCC2(C#C)O)CCC4=CC(=O)CCC34 CH$IUPAC: InChI=1S/C21H28O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,13,16-19,23H,3,5-12H2,1H3 CH$LINK: CAS 6533-00-2 CH$LINK: INCHIKEY WWYNJERNGUHSAO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001466; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Estrane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109521.txt b/BAFG/MSBNK-BAFG-CSL2311109521.txt index 89ecba17a14..aee3f298934 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109521.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109521.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC12CCC3C(C1CCC2(C#C)O)CCC4=CC(=O)CCC34 CH$IUPAC: InChI=1S/C21H28O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,13,16-19,23H,3,5-12H2,1H3 CH$LINK: CAS 6533-00-2 CH$LINK: INCHIKEY WWYNJERNGUHSAO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001466; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Estrane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109522.txt b/BAFG/MSBNK-BAFG-CSL2311109522.txt index b918c446f9f..ae53bf5960c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109522.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109522.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC12CCC3C(C1CCC2(C#C)O)CCC4=CC(=O)CCC34 CH$IUPAC: InChI=1S/C21H28O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,13,16-19,23H,3,5-12H2,1H3 CH$LINK: CAS 6533-00-2 CH$LINK: INCHIKEY WWYNJERNGUHSAO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001466; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Estrane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109523.txt b/BAFG/MSBNK-BAFG-CSL2311109523.txt index defdab2dd6e..09c1b670290 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109523.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109523.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC12CCC3C(C1CCC2(C#C)O)CCC4=CC(=O)CCC34 CH$IUPAC: InChI=1S/C21H28O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,13,16-19,23H,3,5-12H2,1H3 CH$LINK: CAS 6533-00-2 CH$LINK: INCHIKEY WWYNJERNGUHSAO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001466; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Estrane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109524.txt b/BAFG/MSBNK-BAFG-CSL2311109524.txt index 32e1b1aa781..c524bcf100f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109524.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109524.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC12CCC3C(C1CCC2(C#C)O)CCC4=CC(=O)CCC34 CH$IUPAC: InChI=1S/C21H28O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,13,16-19,23H,3,5-12H2,1H3 CH$LINK: CAS 6533-00-2 CH$LINK: INCHIKEY WWYNJERNGUHSAO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001466; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Estrane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109525.txt b/BAFG/MSBNK-BAFG-CSL2311109525.txt index c026595f1af..0c9894b57e4 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109525.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109525.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC12CCC3C(C1CCC2(C#C)O)CCC4=CC(=O)CCC34 CH$IUPAC: InChI=1S/C21H28O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,13,16-19,23H,3,5-12H2,1H3 CH$LINK: CAS 6533-00-2 CH$LINK: INCHIKEY WWYNJERNGUHSAO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001466; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Estrane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109526.txt b/BAFG/MSBNK-BAFG-CSL2311109526.txt index d70ef81db8e..bdae8683834 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109526.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109526.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC12CCC3C(C1CCC2(C#C)O)CCC4=CC(=O)CCC34 CH$IUPAC: InChI=1S/C21H28O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,13,16-19,23H,3,5-12H2,1H3 CH$LINK: CAS 6533-00-2 CH$LINK: INCHIKEY WWYNJERNGUHSAO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001466; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Estrane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109527.txt b/BAFG/MSBNK-BAFG-CSL2311109527.txt index 2b237eef97e..15a83edeecb 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109527.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109527.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC12CCC3C(C1CCC2(C#C)O)CCC4=CC(=O)CCC34 CH$IUPAC: InChI=1S/C21H28O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,13,16-19,23H,3,5-12H2,1H3 CH$LINK: CAS 6533-00-2 CH$LINK: INCHIKEY WWYNJERNGUHSAO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001466; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Estrane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109528.txt b/BAFG/MSBNK-BAFG-CSL2311109528.txt index a9718044502..d43656a75b1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109528.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109528.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC12CCC3C(C1CCC2(C#C)O)CCC4=CC(=O)CCC34 CH$IUPAC: InChI=1S/C21H28O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,13,16-19,23H,3,5-12H2,1H3 CH$LINK: CAS 6533-00-2 CH$LINK: INCHIKEY WWYNJERNGUHSAO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001466; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Estrane steroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109529.txt b/BAFG/MSBNK-BAFG-CSL2311109529.txt index 620cd8be7ab..2dd123c2a29 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109529.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109529.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=NC2=C(N1)C(=S)NC(=O)N2 CH$IUPAC: InChI=1S/C5H4N4OS/c10-5-8-3-2(4(11)9-5)6-1-7-3/h1H,(H3,6,7,8,9,10,11) CH$LINK: CAS 2002-59-7 CH$LINK: INCHIKEY RJOXFJDOUQJOMQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109530.txt b/BAFG/MSBNK-BAFG-CSL2311109530.txt index 99f7380bdc6..f040c511d4e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109530.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109530.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=NC2=C(N1)C(=S)NC(=O)N2 CH$IUPAC: InChI=1S/C5H4N4OS/c10-5-8-3-2(4(11)9-5)6-1-7-3/h1H,(H3,6,7,8,9,10,11) CH$LINK: CAS 2002-59-7 CH$LINK: INCHIKEY RJOXFJDOUQJOMQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109531.txt b/BAFG/MSBNK-BAFG-CSL2311109531.txt index f829eca7ab5..94f2704c67c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109531.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109531.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=NC2=C(N1)C(=S)NC(=O)N2 CH$IUPAC: InChI=1S/C5H4N4OS/c10-5-8-3-2(4(11)9-5)6-1-7-3/h1H,(H3,6,7,8,9,10,11) CH$LINK: CAS 2002-59-7 CH$LINK: INCHIKEY RJOXFJDOUQJOMQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109532.txt b/BAFG/MSBNK-BAFG-CSL2311109532.txt index 02342415b3e..a62b5cfb98f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109532.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109532.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=NC2=C(N1)C(=S)NC(=O)N2 CH$IUPAC: InChI=1S/C5H4N4OS/c10-5-8-3-2(4(11)9-5)6-1-7-3/h1H,(H3,6,7,8,9,10,11) CH$LINK: CAS 2002-59-7 CH$LINK: INCHIKEY RJOXFJDOUQJOMQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109533.txt b/BAFG/MSBNK-BAFG-CSL2311109533.txt index 1fdcaab1f9e..a6a5fc47244 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109533.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109533.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=NC2=C(N1)C(=S)NC(=O)N2 CH$IUPAC: InChI=1S/C5H4N4OS/c10-5-8-3-2(4(11)9-5)6-1-7-3/h1H,(H3,6,7,8,9,10,11) CH$LINK: CAS 2002-59-7 CH$LINK: INCHIKEY RJOXFJDOUQJOMQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109534.txt b/BAFG/MSBNK-BAFG-CSL2311109534.txt index 0c2eb3e25a3..420bfa0c5a8 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109534.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109534.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(=CC=C1)N(C)C(=S)OC2=CC3=CC=CC=C3C=C2 CH$IUPAC: InChI=1S/C19H17NOS/c1-14-6-5-9-17(12-14)20(2)19(22)21-18-11-10-15-7-3-4-8-16(15)13-18/h3-13H,1-2H3 CH$LINK: CAS 2398-96-1 CH$LINK: INCHIKEY FUSNMLFNXJSCDI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000023; Organic compounds; Benzenoids; Naphthalenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109535.txt b/BAFG/MSBNK-BAFG-CSL2311109535.txt index 3a74a73510e..b2cc220f648 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109535.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109535.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(=CC=C1)N(C)C(=S)OC2=CC3=CC=CC=C3C=C2 CH$IUPAC: InChI=1S/C19H17NOS/c1-14-6-5-9-17(12-14)20(2)19(22)21-18-11-10-15-7-3-4-8-16(15)13-18/h3-13H,1-2H3 CH$LINK: CAS 2398-96-1 CH$LINK: INCHIKEY FUSNMLFNXJSCDI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000023; Organic compounds; Benzenoids; Naphthalenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109536.txt b/BAFG/MSBNK-BAFG-CSL2311109536.txt index b81aa0aa3b8..6592c299e17 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109536.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109536.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(=CC=C1)N(C)C(=S)OC2=CC3=CC=CC=C3C=C2 CH$IUPAC: InChI=1S/C19H17NOS/c1-14-6-5-9-17(12-14)20(2)19(22)21-18-11-10-15-7-3-4-8-16(15)13-18/h3-13H,1-2H3 CH$LINK: CAS 2398-96-1 CH$LINK: INCHIKEY FUSNMLFNXJSCDI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000023; Organic compounds; Benzenoids; Naphthalenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109537.txt b/BAFG/MSBNK-BAFG-CSL2311109537.txt index 749367e840d..2c012bf88df 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109537.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109537.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(=CC=C1)N(C)C(=S)OC2=CC3=CC=CC=C3C=C2 CH$IUPAC: InChI=1S/C19H17NOS/c1-14-6-5-9-17(12-14)20(2)19(22)21-18-11-10-15-7-3-4-8-16(15)13-18/h3-13H,1-2H3 CH$LINK: CAS 2398-96-1 CH$LINK: INCHIKEY FUSNMLFNXJSCDI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000023; Organic compounds; Benzenoids; Naphthalenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109538.txt b/BAFG/MSBNK-BAFG-CSL2311109538.txt index 73551c9d069..761a8abba10 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109538.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109538.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(=CC=C1)N(C)C(=S)OC2=CC3=CC=CC=C3C=C2 CH$IUPAC: InChI=1S/C19H17NOS/c1-14-6-5-9-17(12-14)20(2)19(22)21-18-11-10-15-7-3-4-8-16(15)13-18/h3-13H,1-2H3 CH$LINK: CAS 2398-96-1 CH$LINK: INCHIKEY FUSNMLFNXJSCDI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000023; Organic compounds; Benzenoids; Naphthalenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109539.txt b/BAFG/MSBNK-BAFG-CSL2311109539.txt index 5909d8247b6..9cdbc2d999e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109539.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109539.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(=CC=C1)N(C)C(=S)OC2=CC3=CC=CC=C3C=C2 CH$IUPAC: InChI=1S/C19H17NOS/c1-14-6-5-9-17(12-14)20(2)19(22)21-18-11-10-15-7-3-4-8-16(15)13-18/h3-13H,1-2H3 CH$LINK: CAS 2398-96-1 CH$LINK: INCHIKEY FUSNMLFNXJSCDI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000023; Organic compounds; Benzenoids; Naphthalenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109540.txt b/BAFG/MSBNK-BAFG-CSL2311109540.txt index 17f55e279ba..86442e14eea 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109540.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109540.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(=CC=C1)N(C)C(=S)OC2=CC3=CC=CC=C3C=C2 CH$IUPAC: InChI=1S/C19H17NOS/c1-14-6-5-9-17(12-14)20(2)19(22)21-18-11-10-15-7-3-4-8-16(15)13-18/h3-13H,1-2H3 CH$LINK: CAS 2398-96-1 CH$LINK: INCHIKEY FUSNMLFNXJSCDI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000023; Organic compounds; Benzenoids; Naphthalenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109541.txt b/BAFG/MSBNK-BAFG-CSL2311109541.txt index 9292e580f69..548422c4839 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109541.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109541.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(=CC=C1)N(C)C(=S)OC2=CC3=CC=CC=C3C=C2 CH$IUPAC: InChI=1S/C19H17NOS/c1-14-6-5-9-17(12-14)20(2)19(22)21-18-11-10-15-7-3-4-8-16(15)13-18/h3-13H,1-2H3 CH$LINK: CAS 2398-96-1 CH$LINK: INCHIKEY FUSNMLFNXJSCDI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000023; Organic compounds; Benzenoids; Naphthalenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109542.txt b/BAFG/MSBNK-BAFG-CSL2311109542.txt index 776b23e2b8e..a05796f2458 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109542.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109542.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(=CC=C1)N(C)C(=S)OC2=CC3=CC=CC=C3C=C2 CH$IUPAC: InChI=1S/C19H17NOS/c1-14-6-5-9-17(12-14)20(2)19(22)21-18-11-10-15-7-3-4-8-16(15)13-18/h3-13H,1-2H3 CH$LINK: CAS 2398-96-1 CH$LINK: INCHIKEY FUSNMLFNXJSCDI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000023; Organic compounds; Benzenoids; Naphthalenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109543.txt b/BAFG/MSBNK-BAFG-CSL2311109543.txt index c5147e8f56e..32fb5bc767a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109543.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109543.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(=CC=C1)N(C)C(=S)OC2=CC3=CC=CC=C3C=C2 CH$IUPAC: InChI=1S/C19H17NOS/c1-14-6-5-9-17(12-14)20(2)19(22)21-18-11-10-15-7-3-4-8-16(15)13-18/h3-13H,1-2H3 CH$LINK: CAS 2398-96-1 CH$LINK: INCHIKEY FUSNMLFNXJSCDI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000023; Organic compounds; Benzenoids; Naphthalenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109544.txt b/BAFG/MSBNK-BAFG-CSL2311109544.txt index cdf844242cd..2bba62bb6d8 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109544.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109544.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(=CC=C1)N(C)C(=S)OC2=CC3=CC=CC=C3C=C2 CH$IUPAC: InChI=1S/C19H17NOS/c1-14-6-5-9-17(12-14)20(2)19(22)21-18-11-10-15-7-3-4-8-16(15)13-18/h3-13H,1-2H3 CH$LINK: CAS 2398-96-1 CH$LINK: INCHIKEY FUSNMLFNXJSCDI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000023; Organic compounds; Benzenoids; Naphthalenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109545.txt b/BAFG/MSBNK-BAFG-CSL2311109545.txt index b44f509add7..4c618731c98 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109545.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109545.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(=CC=C1)N(C)C(=S)OC2=CC3=CC=CC=C3C=C2 CH$IUPAC: InChI=1S/C19H17NOS/c1-14-6-5-9-17(12-14)20(2)19(22)21-18-11-10-15-7-3-4-8-16(15)13-18/h3-13H,1-2H3 CH$LINK: CAS 2398-96-1 CH$LINK: INCHIKEY FUSNMLFNXJSCDI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000023; Organic compounds; Benzenoids; Naphthalenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109546.txt b/BAFG/MSBNK-BAFG-CSL2311109546.txt index f023dd9bb7b..407e13c39a8 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109546.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109546.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(=CC=C1)N(C)C(=S)OC2=CC3=CC=CC=C3C=C2 CH$IUPAC: InChI=1S/C19H17NOS/c1-14-6-5-9-17(12-14)20(2)19(22)21-18-11-10-15-7-3-4-8-16(15)13-18/h3-13H,1-2H3 CH$LINK: CAS 2398-96-1 CH$LINK: INCHIKEY FUSNMLFNXJSCDI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000023; Organic compounds; Benzenoids; Naphthalenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109547.txt b/BAFG/MSBNK-BAFG-CSL2311109547.txt index c6dabb7d0c8..21154be90cb 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109547.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109547.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(=CC=C1)N(C)C(=S)OC2=CC3=CC=CC=C3C=C2 CH$IUPAC: InChI=1S/C19H17NOS/c1-14-6-5-9-17(12-14)20(2)19(22)21-18-11-10-15-7-3-4-8-16(15)13-18/h3-13H,1-2H3 CH$LINK: CAS 2398-96-1 CH$LINK: INCHIKEY FUSNMLFNXJSCDI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000023; Organic compounds; Benzenoids; Naphthalenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109548.txt b/BAFG/MSBNK-BAFG-CSL2311109548.txt index 34af799b7a6..5b75354a10c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109548.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109548.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(=CC=C1)N(C)C(=S)OC2=CC3=CC=CC=C3C=C2 CH$IUPAC: InChI=1S/C19H17NOS/c1-14-6-5-9-17(12-14)20(2)19(22)21-18-11-10-15-7-3-4-8-16(15)13-18/h3-13H,1-2H3 CH$LINK: CAS 2398-96-1 CH$LINK: INCHIKEY FUSNMLFNXJSCDI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000023; Organic compounds; Benzenoids; Naphthalenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109549.txt b/BAFG/MSBNK-BAFG-CSL2311109549.txt index 1cd346ec2dc..c290d2065db 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109549.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109549.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(=CC=C1)N(C)C(=S)OC2=CC3=CC=CC=C3C=C2 CH$IUPAC: InChI=1S/C19H17NOS/c1-14-6-5-9-17(12-14)20(2)19(22)21-18-11-10-15-7-3-4-8-16(15)13-18/h3-13H,1-2H3 CH$LINK: CAS 2398-96-1 CH$LINK: INCHIKEY FUSNMLFNXJSCDI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000023; Organic compounds; Benzenoids; Naphthalenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109550.txt b/BAFG/MSBNK-BAFG-CSL2311109550.txt index e50e887abec..27c039d9c56 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109550.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109550.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)OC(=O)NC1=CC(=CC=C1)Cl CH$IUPAC: InChI=1S/C10H12ClNO2/c1-7(2)14-10(13)12-9-5-3-4-8(11)6-9/h3-7H,1-2H3,(H,12,13) CH$LINK: CAS 101-21-3 CH$LINK: INCHIKEY CWJSHJJYOPWUGX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004714; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109551.txt b/BAFG/MSBNK-BAFG-CSL2311109551.txt index cd8942ec429..a658652be65 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109551.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109551.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)OC(=O)NC1=CC(=CC=C1)Cl CH$IUPAC: InChI=1S/C10H12ClNO2/c1-7(2)14-10(13)12-9-5-3-4-8(11)6-9/h3-7H,1-2H3,(H,12,13) CH$LINK: CAS 101-21-3 CH$LINK: INCHIKEY CWJSHJJYOPWUGX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004714; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109552.txt b/BAFG/MSBNK-BAFG-CSL2311109552.txt index df5fad00b69..7516d6de5d9 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109552.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109552.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)OC(=O)NC1=CC(=CC=C1)Cl CH$IUPAC: InChI=1S/C10H12ClNO2/c1-7(2)14-10(13)12-9-5-3-4-8(11)6-9/h3-7H,1-2H3,(H,12,13) CH$LINK: CAS 101-21-3 CH$LINK: INCHIKEY CWJSHJJYOPWUGX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004714; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109553.txt b/BAFG/MSBNK-BAFG-CSL2311109553.txt index 2de31c0a9b9..975519fae36 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109553.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109553.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)OC(=O)NC1=CC(=CC=C1)Cl CH$IUPAC: InChI=1S/C10H12ClNO2/c1-7(2)14-10(13)12-9-5-3-4-8(11)6-9/h3-7H,1-2H3,(H,12,13) CH$LINK: CAS 101-21-3 CH$LINK: INCHIKEY CWJSHJJYOPWUGX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004714; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109554.txt b/BAFG/MSBNK-BAFG-CSL2311109554.txt index 8c78b1a9626..efc6b69744c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109554.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109554.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)OC(=O)NC1=CC(=CC=C1)Cl CH$IUPAC: InChI=1S/C10H12ClNO2/c1-7(2)14-10(13)12-9-5-3-4-8(11)6-9/h3-7H,1-2H3,(H,12,13) CH$LINK: CAS 101-21-3 CH$LINK: INCHIKEY CWJSHJJYOPWUGX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004714; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109555.txt b/BAFG/MSBNK-BAFG-CSL2311109555.txt index c41f7d696ce..aeec02f2c43 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109555.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109555.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)OC(=O)NC1=CC(=CC=C1)Cl CH$IUPAC: InChI=1S/C10H12ClNO2/c1-7(2)14-10(13)12-9-5-3-4-8(11)6-9/h3-7H,1-2H3,(H,12,13) CH$LINK: CAS 101-21-3 CH$LINK: INCHIKEY CWJSHJJYOPWUGX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004714; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109556.txt b/BAFG/MSBNK-BAFG-CSL2311109556.txt index c885caf60a5..39f5ce06e62 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109556.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109556.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)OC(=O)NC1=CC(=CC=C1)Cl CH$IUPAC: InChI=1S/C10H12ClNO2/c1-7(2)14-10(13)12-9-5-3-4-8(11)6-9/h3-7H,1-2H3,(H,12,13) CH$LINK: CAS 101-21-3 CH$LINK: INCHIKEY CWJSHJJYOPWUGX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004714; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109557.txt b/BAFG/MSBNK-BAFG-CSL2311109557.txt index 22bb91c0e2e..46b3ce411b7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109557.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109557.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)OC(=O)NC1=CC(=CC=C1)Cl CH$IUPAC: InChI=1S/C10H12ClNO2/c1-7(2)14-10(13)12-9-5-3-4-8(11)6-9/h3-7H,1-2H3,(H,12,13) CH$LINK: CAS 101-21-3 CH$LINK: INCHIKEY CWJSHJJYOPWUGX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004714; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109558.txt b/BAFG/MSBNK-BAFG-CSL2311109558.txt index 92dca0627b1..2d4899c822e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109558.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109558.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=NC2=C(N1C3C(C(C(O3)CO)O)O)N=C(N=C2N)F CH$IUPAC: InChI=1S/C10H12FN5O4/c11-10-14-7(12)4-8(15-10)16(2-13-4)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2,(H2,12,14,15) CH$LINK: CAS 21679-14-1 CH$LINK: INCHIKEY HBUBKKRHXORPQB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000479; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109559.txt b/BAFG/MSBNK-BAFG-CSL2311109559.txt index 9789943d0e0..fdab6f243ab 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109559.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109559.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=NC2=C(N1C3C(C(C(O3)CO)O)O)N=C(N=C2N)F CH$IUPAC: InChI=1S/C10H12FN5O4/c11-10-14-7(12)4-8(15-10)16(2-13-4)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2,(H2,12,14,15) CH$LINK: CAS 21679-14-1 CH$LINK: INCHIKEY HBUBKKRHXORPQB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000479; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109560.txt b/BAFG/MSBNK-BAFG-CSL2311109560.txt index 97b1cd857f6..b7f0e4f7d52 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109560.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109560.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=NC2=C(N1C3C(C(C(O3)CO)O)O)N=C(N=C2N)F CH$IUPAC: InChI=1S/C10H12FN5O4/c11-10-14-7(12)4-8(15-10)16(2-13-4)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2,(H2,12,14,15) CH$LINK: CAS 21679-14-1 CH$LINK: INCHIKEY HBUBKKRHXORPQB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000479; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109561.txt b/BAFG/MSBNK-BAFG-CSL2311109561.txt index 35e323f5770..102d4e3456b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109561.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109561.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=NC2=C(N1C3C(C(C(O3)CO)O)O)N=C(N=C2N)F CH$IUPAC: InChI=1S/C10H12FN5O4/c11-10-14-7(12)4-8(15-10)16(2-13-4)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2,(H2,12,14,15) CH$LINK: CAS 21679-14-1 CH$LINK: INCHIKEY HBUBKKRHXORPQB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000479; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109562.txt b/BAFG/MSBNK-BAFG-CSL2311109562.txt index d0c6d532545..18ac18e3936 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109562.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109562.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=NC2=C(N1C3C(C(C(O3)CO)O)O)N=C(N=C2N)F CH$IUPAC: InChI=1S/C10H12FN5O4/c11-10-14-7(12)4-8(15-10)16(2-13-4)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2,(H2,12,14,15) CH$LINK: CAS 21679-14-1 CH$LINK: INCHIKEY HBUBKKRHXORPQB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000479; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109563.txt b/BAFG/MSBNK-BAFG-CSL2311109563.txt index 4f11c9deabb..0af67923ddd 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109563.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109563.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=NC2=C(N1C3C(C(C(O3)CO)O)O)N=C(N=C2N)F CH$IUPAC: InChI=1S/C10H12FN5O4/c11-10-14-7(12)4-8(15-10)16(2-13-4)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2,(H2,12,14,15) CH$LINK: CAS 21679-14-1 CH$LINK: INCHIKEY HBUBKKRHXORPQB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000479; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109564.txt b/BAFG/MSBNK-BAFG-CSL2311109564.txt index 6fc58b07296..6bc6b2645e8 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109564.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109564.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=NC2=C(N1C3C(C(C(O3)CO)O)O)N=C(N=C2N)F CH$IUPAC: InChI=1S/C10H12FN5O4/c11-10-14-7(12)4-8(15-10)16(2-13-4)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2,(H2,12,14,15) CH$LINK: CAS 21679-14-1 CH$LINK: INCHIKEY HBUBKKRHXORPQB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000479; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109565.txt b/BAFG/MSBNK-BAFG-CSL2311109565.txt index 75cbcb1a331..f18fe97ec53 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109565.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109565.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=NC2=C(N1C3C(C(C(O3)CO)O)O)N=C(N=C2N)F CH$IUPAC: InChI=1S/C10H12FN5O4/c11-10-14-7(12)4-8(15-10)16(2-13-4)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2,(H2,12,14,15) CH$LINK: CAS 21679-14-1 CH$LINK: INCHIKEY HBUBKKRHXORPQB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000479; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109566.txt b/BAFG/MSBNK-BAFG-CSL2311109566.txt index 4c37c2e1818..65d781bfe70 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109566.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109566.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=NC2=C(N1C3C(C(C(O3)CO)O)O)N=C(N=C2N)F CH$IUPAC: InChI=1S/C10H12FN5O4/c11-10-14-7(12)4-8(15-10)16(2-13-4)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2,(H2,12,14,15) CH$LINK: CAS 21679-14-1 CH$LINK: INCHIKEY HBUBKKRHXORPQB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000479; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109567.txt b/BAFG/MSBNK-BAFG-CSL2311109567.txt index 83c964eb2f4..5d9e46bd2f5 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109567.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109567.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=NC2=C(N1C3C(C(C(O3)CO)O)O)N=C(N=C2N)F CH$IUPAC: InChI=1S/C10H12FN5O4/c11-10-14-7(12)4-8(15-10)16(2-13-4)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2,(H2,12,14,15) CH$LINK: CAS 21679-14-1 CH$LINK: INCHIKEY HBUBKKRHXORPQB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000479; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109568.txt b/BAFG/MSBNK-BAFG-CSL2311109568.txt index 55046f47b65..77a57d4b4a2 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109568.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109568.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=NC2=C(N1C3C(C(C(O3)CO)O)O)N=C(N=C2N)F CH$IUPAC: InChI=1S/C10H12FN5O4/c11-10-14-7(12)4-8(15-10)16(2-13-4)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2,(H2,12,14,15) CH$LINK: CAS 21679-14-1 CH$LINK: INCHIKEY HBUBKKRHXORPQB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000479; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109569.txt b/BAFG/MSBNK-BAFG-CSL2311109569.txt index 46f726e68f2..c4c9a62bef2 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109569.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109569.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=NC2=C(N1C3C(C(C(O3)CO)O)O)N=C(N=C2N)F CH$IUPAC: InChI=1S/C10H12FN5O4/c11-10-14-7(12)4-8(15-10)16(2-13-4)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2,(H2,12,14,15) CH$LINK: CAS 21679-14-1 CH$LINK: INCHIKEY HBUBKKRHXORPQB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000479; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109570.txt b/BAFG/MSBNK-BAFG-CSL2311109570.txt index 7e080085230..c6e4c958adc 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109570.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109570.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=NC2=C(N1C3C(C(C(O3)CO)O)O)N=C(N=C2N)F CH$IUPAC: InChI=1S/C10H12FN5O4/c11-10-14-7(12)4-8(15-10)16(2-13-4)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2,(H2,12,14,15) CH$LINK: CAS 21679-14-1 CH$LINK: INCHIKEY HBUBKKRHXORPQB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000479; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109571.txt b/BAFG/MSBNK-BAFG-CSL2311109571.txt index da07827a5cc..0f0af78c329 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109571.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109571.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=NC2=C(N1C3C(C(C(O3)CO)O)O)N=C(N=C2N)F CH$IUPAC: InChI=1S/C10H12FN5O4/c11-10-14-7(12)4-8(15-10)16(2-13-4)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2,(H2,12,14,15) CH$LINK: CAS 21679-14-1 CH$LINK: INCHIKEY HBUBKKRHXORPQB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000479; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109572.txt b/BAFG/MSBNK-BAFG-CSL2311109572.txt index 18b6aaeea33..71be25bd234 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109572.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109572.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=NC2=C(N1C3C(C(C(O3)CO)O)O)N=C(N=C2N)F CH$IUPAC: InChI=1S/C10H12FN5O4/c11-10-14-7(12)4-8(15-10)16(2-13-4)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2,(H2,12,14,15) CH$LINK: CAS 21679-14-1 CH$LINK: INCHIKEY HBUBKKRHXORPQB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000479; Organic compounds; Nucleosides, nucleotides, and analogues; Purine nucleosides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109573.txt b/BAFG/MSBNK-BAFG-CSL2311109573.txt index 5a3d5f4fcbc..858527e4f4e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109573.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109573.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)NC(=O)CO CH$IUPAC: InChI=1S/C8H9NO2/c10-6-8(11)9-7-4-2-1-3-5-7/h1-5,10H,6H2,(H,9,11) CH$LINK: CAS 4746-61-6 CH$LINK: INCHIKEY PJFNNMFXEVADGK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109574.txt b/BAFG/MSBNK-BAFG-CSL2311109574.txt index 2904876d415..f5186aa56cc 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109574.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109574.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)NC(=O)CO CH$IUPAC: InChI=1S/C8H9NO2/c10-6-8(11)9-7-4-2-1-3-5-7/h1-5,10H,6H2,(H,9,11) CH$LINK: CAS 4746-61-6 CH$LINK: INCHIKEY PJFNNMFXEVADGK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109575.txt b/BAFG/MSBNK-BAFG-CSL2311109575.txt index 40fbcbf6b24..47bd05fed62 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109575.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109575.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)NC(=O)CO CH$IUPAC: InChI=1S/C8H9NO2/c10-6-8(11)9-7-4-2-1-3-5-7/h1-5,10H,6H2,(H,9,11) CH$LINK: CAS 4746-61-6 CH$LINK: INCHIKEY PJFNNMFXEVADGK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109576.txt b/BAFG/MSBNK-BAFG-CSL2311109576.txt index eefc73063dc..fec7bf0eadf 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109576.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109576.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)NC(=O)CO CH$IUPAC: InChI=1S/C8H9NO2/c10-6-8(11)9-7-4-2-1-3-5-7/h1-5,10H,6H2,(H,9,11) CH$LINK: CAS 4746-61-6 CH$LINK: INCHIKEY PJFNNMFXEVADGK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109577.txt b/BAFG/MSBNK-BAFG-CSL2311109577.txt index 3c704cbe343..63115872f72 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109577.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109577.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)NC(=O)CO CH$IUPAC: InChI=1S/C8H9NO2/c10-6-8(11)9-7-4-2-1-3-5-7/h1-5,10H,6H2,(H,9,11) CH$LINK: CAS 4746-61-6 CH$LINK: INCHIKEY PJFNNMFXEVADGK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109578.txt b/BAFG/MSBNK-BAFG-CSL2311109578.txt index f99669d08b5..e4c88a8098d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109578.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109578.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)NC(=O)CO CH$IUPAC: InChI=1S/C8H9NO2/c10-6-8(11)9-7-4-2-1-3-5-7/h1-5,10H,6H2,(H,9,11) CH$LINK: CAS 4746-61-6 CH$LINK: INCHIKEY PJFNNMFXEVADGK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109579.txt b/BAFG/MSBNK-BAFG-CSL2311109579.txt index 17d20c0373b..8eb6d1b8dc0 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109579.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109579.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)NC(=O)CO CH$IUPAC: InChI=1S/C8H9NO2/c10-6-8(11)9-7-4-2-1-3-5-7/h1-5,10H,6H2,(H,9,11) CH$LINK: CAS 4746-61-6 CH$LINK: INCHIKEY PJFNNMFXEVADGK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109580.txt b/BAFG/MSBNK-BAFG-CSL2311109580.txt index 32dfb8a29c8..536a4e6ad65 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109580.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109580.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)NC(=O)CO CH$IUPAC: InChI=1S/C8H9NO2/c10-6-8(11)9-7-4-2-1-3-5-7/h1-5,10H,6H2,(H,9,11) CH$LINK: CAS 4746-61-6 CH$LINK: INCHIKEY PJFNNMFXEVADGK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109581.txt b/BAFG/MSBNK-BAFG-CSL2311109581.txt index b218311ca2c..b9c15391751 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109581.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109581.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)NC(=O)CO CH$IUPAC: InChI=1S/C8H9NO2/c10-6-8(11)9-7-4-2-1-3-5-7/h1-5,10H,6H2,(H,9,11) CH$LINK: CAS 4746-61-6 CH$LINK: INCHIKEY PJFNNMFXEVADGK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109582.txt b/BAFG/MSBNK-BAFG-CSL2311109582.txt index 51dbb2a2fe2..ec059033f61 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109582.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109582.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)NC(=O)CO CH$IUPAC: InChI=1S/C8H9NO2/c10-6-8(11)9-7-4-2-1-3-5-7/h1-5,10H,6H2,(H,9,11) CH$LINK: CAS 4746-61-6 CH$LINK: INCHIKEY PJFNNMFXEVADGK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109583.txt b/BAFG/MSBNK-BAFG-CSL2311109583.txt index 23fe599fa01..5984c155f08 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109583.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109583.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)NC(=O)CO CH$IUPAC: InChI=1S/C8H9NO2/c10-6-8(11)9-7-4-2-1-3-5-7/h1-5,10H,6H2,(H,9,11) CH$LINK: CAS 4746-61-6 CH$LINK: INCHIKEY PJFNNMFXEVADGK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109584.txt b/BAFG/MSBNK-BAFG-CSL2311109584.txt index 9e27e27c2fe..2d1c9a943a7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109584.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109584.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)NC(=O)CO CH$IUPAC: InChI=1S/C8H9NO2/c10-6-8(11)9-7-4-2-1-3-5-7/h1-5,10H,6H2,(H,9,11) CH$LINK: CAS 4746-61-6 CH$LINK: INCHIKEY PJFNNMFXEVADGK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109585.txt b/BAFG/MSBNK-BAFG-CSL2311109585.txt index fa30347aaba..4137b8dd2e8 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109585.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109585.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)NC(=O)CO CH$IUPAC: InChI=1S/C8H9NO2/c10-6-8(11)9-7-4-2-1-3-5-7/h1-5,10H,6H2,(H,9,11) CH$LINK: CAS 4746-61-6 CH$LINK: INCHIKEY PJFNNMFXEVADGK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109586.txt b/BAFG/MSBNK-BAFG-CSL2311109586.txt index 6f78c1fb62c..53da6aebdb5 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109586.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109586.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=CC=C1N)S(=O)(=O)NC2=NC=CS2 CH$IUPAC: InChI=1S/C9H9N3O2S2/c10-7-1-3-8(4-2-7)16(13,14)12-9-11-5-6-15-9/h1-6H,10H2,(H,11,12) CH$LINK: CAS 72-14-0 CH$LINK: INCHIKEY JNMRHUJNCSQMMB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109587.txt b/BAFG/MSBNK-BAFG-CSL2311109587.txt index c7ac9fdb97e..3d4a31b129d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109587.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109587.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=CC=C1N)S(=O)(=O)NC2=NC=CS2 CH$IUPAC: InChI=1S/C9H9N3O2S2/c10-7-1-3-8(4-2-7)16(13,14)12-9-11-5-6-15-9/h1-6H,10H2,(H,11,12) CH$LINK: CAS 72-14-0 CH$LINK: INCHIKEY JNMRHUJNCSQMMB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109588.txt b/BAFG/MSBNK-BAFG-CSL2311109588.txt index 7e343b388ef..921d9f0306d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109588.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109588.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=CC=C1N)S(=O)(=O)NC2=NC=CS2 CH$IUPAC: InChI=1S/C9H9N3O2S2/c10-7-1-3-8(4-2-7)16(13,14)12-9-11-5-6-15-9/h1-6H,10H2,(H,11,12) CH$LINK: CAS 72-14-0 CH$LINK: INCHIKEY JNMRHUJNCSQMMB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109589.txt b/BAFG/MSBNK-BAFG-CSL2311109589.txt index 35d50eed9d8..ce5d38d4e24 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109589.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109589.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=CC=C1N)S(=O)(=O)NC2=NC=CS2 CH$IUPAC: InChI=1S/C9H9N3O2S2/c10-7-1-3-8(4-2-7)16(13,14)12-9-11-5-6-15-9/h1-6H,10H2,(H,11,12) CH$LINK: CAS 72-14-0 CH$LINK: INCHIKEY JNMRHUJNCSQMMB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109590.txt b/BAFG/MSBNK-BAFG-CSL2311109590.txt index 85c152e6e10..fa3f581de94 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109590.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109590.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=CC=C1N)S(=O)(=O)NC2=NC=CS2 CH$IUPAC: InChI=1S/C9H9N3O2S2/c10-7-1-3-8(4-2-7)16(13,14)12-9-11-5-6-15-9/h1-6H,10H2,(H,11,12) CH$LINK: CAS 72-14-0 CH$LINK: INCHIKEY JNMRHUJNCSQMMB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109591.txt b/BAFG/MSBNK-BAFG-CSL2311109591.txt index 7fc62a79832..b4ac1e0b205 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109591.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109591.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=CC=C1N)S(=O)(=O)NC2=NC=CS2 CH$IUPAC: InChI=1S/C9H9N3O2S2/c10-7-1-3-8(4-2-7)16(13,14)12-9-11-5-6-15-9/h1-6H,10H2,(H,11,12) CH$LINK: CAS 72-14-0 CH$LINK: INCHIKEY JNMRHUJNCSQMMB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109592.txt b/BAFG/MSBNK-BAFG-CSL2311109592.txt index a2b3e7fe1e9..0e0682cf1b6 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109592.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109592.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=CC=C1N)S(=O)(=O)NC2=NC=CS2 CH$IUPAC: InChI=1S/C9H9N3O2S2/c10-7-1-3-8(4-2-7)16(13,14)12-9-11-5-6-15-9/h1-6H,10H2,(H,11,12) CH$LINK: CAS 72-14-0 CH$LINK: INCHIKEY JNMRHUJNCSQMMB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109593.txt b/BAFG/MSBNK-BAFG-CSL2311109593.txt index b2c8b1fd834..5bb71e65f4e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109593.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109593.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=CC=C1N)S(=O)(=O)NC2=NC=CS2 CH$IUPAC: InChI=1S/C9H9N3O2S2/c10-7-1-3-8(4-2-7)16(13,14)12-9-11-5-6-15-9/h1-6H,10H2,(H,11,12) CH$LINK: CAS 72-14-0 CH$LINK: INCHIKEY JNMRHUJNCSQMMB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109594.txt b/BAFG/MSBNK-BAFG-CSL2311109594.txt index 22fee1d2fdc..97923a4527b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109594.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109594.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=CC=C1N)S(=O)(=O)NC2=NC=CS2 CH$IUPAC: InChI=1S/C9H9N3O2S2/c10-7-1-3-8(4-2-7)16(13,14)12-9-11-5-6-15-9/h1-6H,10H2,(H,11,12) CH$LINK: CAS 72-14-0 CH$LINK: INCHIKEY JNMRHUJNCSQMMB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109595.txt b/BAFG/MSBNK-BAFG-CSL2311109595.txt index ec820331454..3db37e90cbb 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109595.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109595.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=CC=C1N)S(=O)(=O)NC2=NC=CS2 CH$IUPAC: InChI=1S/C9H9N3O2S2/c10-7-1-3-8(4-2-7)16(13,14)12-9-11-5-6-15-9/h1-6H,10H2,(H,11,12) CH$LINK: CAS 72-14-0 CH$LINK: INCHIKEY JNMRHUJNCSQMMB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109596.txt b/BAFG/MSBNK-BAFG-CSL2311109596.txt index f4db963fd35..f0f240d1148 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109596.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109596.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=CC=C1N)S(=O)(=O)NC2=NC=CS2 CH$IUPAC: InChI=1S/C9H9N3O2S2/c10-7-1-3-8(4-2-7)16(13,14)12-9-11-5-6-15-9/h1-6H,10H2,(H,11,12) CH$LINK: CAS 72-14-0 CH$LINK: INCHIKEY JNMRHUJNCSQMMB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109597.txt b/BAFG/MSBNK-BAFG-CSL2311109597.txt index 08aa10d87c9..017a4429c6d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109597.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109597.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=CC=C1N)S(=O)(=O)NC2=NC=CS2 CH$IUPAC: InChI=1S/C9H9N3O2S2/c10-7-1-3-8(4-2-7)16(13,14)12-9-11-5-6-15-9/h1-6H,10H2,(H,11,12) CH$LINK: CAS 72-14-0 CH$LINK: INCHIKEY JNMRHUJNCSQMMB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109598.txt b/BAFG/MSBNK-BAFG-CSL2311109598.txt index 2a79412738f..9b7c52e02c7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109598.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109598.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=CC=C1N)S(=O)(=O)NC2=NC=CS2 CH$IUPAC: InChI=1S/C9H9N3O2S2/c10-7-1-3-8(4-2-7)16(13,14)12-9-11-5-6-15-9/h1-6H,10H2,(H,11,12) CH$LINK: CAS 72-14-0 CH$LINK: INCHIKEY JNMRHUJNCSQMMB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109599.txt b/BAFG/MSBNK-BAFG-CSL2311109599.txt index 5e4c0f19ebc..cb7c25c067b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109599.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109599.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=CC=C1N)S(=O)(=O)NC2=NC=CS2 CH$IUPAC: InChI=1S/C9H9N3O2S2/c10-7-1-3-8(4-2-7)16(13,14)12-9-11-5-6-15-9/h1-6H,10H2,(H,11,12) CH$LINK: CAS 72-14-0 CH$LINK: INCHIKEY JNMRHUJNCSQMMB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109600.txt b/BAFG/MSBNK-BAFG-CSL2311109600.txt index 21ff86d8c51..1a7a6295837 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109600.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109600.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=CC=C1N)S(=O)(=O)NC2=NC=CS2 CH$IUPAC: InChI=1S/C9H9N3O2S2/c10-7-1-3-8(4-2-7)16(13,14)12-9-11-5-6-15-9/h1-6H,10H2,(H,11,12) CH$LINK: CAS 72-14-0 CH$LINK: INCHIKEY JNMRHUJNCSQMMB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109601.txt b/BAFG/MSBNK-BAFG-CSL2311109601.txt index be05875ef83..aa53bab9f90 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109601.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109601.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC(=CC=C1N)S(=O)(=O)NC2=NC=CS2 CH$IUPAC: InChI=1S/C9H9N3O2S2/c10-7-1-3-8(4-2-7)16(13,14)12-9-11-5-6-15-9/h1-6H,10H2,(H,11,12) CH$LINK: CAS 72-14-0 CH$LINK: INCHIKEY JNMRHUJNCSQMMB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109602.txt b/BAFG/MSBNK-BAFG-CSL2311109602.txt index c8dfe641ba7..31aa0b81494 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109602.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109602.txt @@ -14,6 +14,7 @@ CH$SMILES: CCOCCOC(=O)NC1=CC(=C(C=C1)C)NC(=O)OCCOCC CH$IUPAC: InChI=1S/C17H26N2O6/c1-4-22-8-10-24-16(20)18-14-7-6-13(3)15(12-14)19-17(21)25-11-9-23-5-2/h6-7,12H,4-5,8-11H2,1-3H3,(H,18,20)(H,19,21) CH$LINK: CAS 54767-76-9 CH$LINK: INCHIKEY XCEPDLGXLQKFCO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004714; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109603.txt b/BAFG/MSBNK-BAFG-CSL2311109603.txt index 53c46cf467e..3dd274bee34 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109603.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109603.txt @@ -14,6 +14,7 @@ CH$SMILES: CCOCCOC(=O)NC1=CC(=C(C=C1)C)NC(=O)OCCOCC CH$IUPAC: InChI=1S/C17H26N2O6/c1-4-22-8-10-24-16(20)18-14-7-6-13(3)15(12-14)19-17(21)25-11-9-23-5-2/h6-7,12H,4-5,8-11H2,1-3H3,(H,18,20)(H,19,21) CH$LINK: CAS 54767-76-9 CH$LINK: INCHIKEY XCEPDLGXLQKFCO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004714; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109604.txt b/BAFG/MSBNK-BAFG-CSL2311109604.txt index dc3c2f28510..2c03ac522fb 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109604.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109604.txt @@ -14,6 +14,7 @@ CH$SMILES: CCOCCOC(=O)NC1=CC(=C(C=C1)C)NC(=O)OCCOCC CH$IUPAC: InChI=1S/C17H26N2O6/c1-4-22-8-10-24-16(20)18-14-7-6-13(3)15(12-14)19-17(21)25-11-9-23-5-2/h6-7,12H,4-5,8-11H2,1-3H3,(H,18,20)(H,19,21) CH$LINK: CAS 54767-76-9 CH$LINK: INCHIKEY XCEPDLGXLQKFCO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004714; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109605.txt b/BAFG/MSBNK-BAFG-CSL2311109605.txt index eafaaeae410..f2271ba9039 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109605.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109605.txt @@ -14,6 +14,7 @@ CH$SMILES: CCOCCOC(=O)NC1=CC(=C(C=C1)C)NC(=O)OCCOCC CH$IUPAC: InChI=1S/C17H26N2O6/c1-4-22-8-10-24-16(20)18-14-7-6-13(3)15(12-14)19-17(21)25-11-9-23-5-2/h6-7,12H,4-5,8-11H2,1-3H3,(H,18,20)(H,19,21) CH$LINK: CAS 54767-76-9 CH$LINK: INCHIKEY XCEPDLGXLQKFCO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004714; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109606.txt b/BAFG/MSBNK-BAFG-CSL2311109606.txt index 7b1cf85aa27..2066e0dd228 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109606.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109606.txt @@ -14,6 +14,7 @@ CH$SMILES: CCOCCOC(=O)NC1=CC(=C(C=C1)C)NC(=O)OCCOCC CH$IUPAC: InChI=1S/C17H26N2O6/c1-4-22-8-10-24-16(20)18-14-7-6-13(3)15(12-14)19-17(21)25-11-9-23-5-2/h6-7,12H,4-5,8-11H2,1-3H3,(H,18,20)(H,19,21) CH$LINK: CAS 54767-76-9 CH$LINK: INCHIKEY XCEPDLGXLQKFCO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004714; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109607.txt b/BAFG/MSBNK-BAFG-CSL2311109607.txt index 3df392ad901..05cdb922e43 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109607.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109607.txt @@ -14,6 +14,7 @@ CH$SMILES: CCOCCOC(=O)NC1=CC(=C(C=C1)C)NC(=O)OCCOCC CH$IUPAC: InChI=1S/C17H26N2O6/c1-4-22-8-10-24-16(20)18-14-7-6-13(3)15(12-14)19-17(21)25-11-9-23-5-2/h6-7,12H,4-5,8-11H2,1-3H3,(H,18,20)(H,19,21) CH$LINK: CAS 54767-76-9 CH$LINK: INCHIKEY XCEPDLGXLQKFCO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004714; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109608.txt b/BAFG/MSBNK-BAFG-CSL2311109608.txt index 2740f90e5c5..0876c3bf330 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109608.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109608.txt @@ -14,6 +14,7 @@ CH$SMILES: CCOCCOC(=O)NC1=CC(=C(C=C1)C)NC(=O)OCCOCC CH$IUPAC: InChI=1S/C17H26N2O6/c1-4-22-8-10-24-16(20)18-14-7-6-13(3)15(12-14)19-17(21)25-11-9-23-5-2/h6-7,12H,4-5,8-11H2,1-3H3,(H,18,20)(H,19,21) CH$LINK: CAS 54767-76-9 CH$LINK: INCHIKEY XCEPDLGXLQKFCO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004714; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109609.txt b/BAFG/MSBNK-BAFG-CSL2311109609.txt index 769580da448..7271dc3cf99 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109609.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109609.txt @@ -14,6 +14,7 @@ CH$SMILES: CCOCCOC(=O)NC1=CC(=C(C=C1)C)NC(=O)OCCOCC CH$IUPAC: InChI=1S/C17H26N2O6/c1-4-22-8-10-24-16(20)18-14-7-6-13(3)15(12-14)19-17(21)25-11-9-23-5-2/h6-7,12H,4-5,8-11H2,1-3H3,(H,18,20)(H,19,21) CH$LINK: CAS 54767-76-9 CH$LINK: INCHIKEY XCEPDLGXLQKFCO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004714; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109610.txt b/BAFG/MSBNK-BAFG-CSL2311109610.txt index 2fe99f2d207..85659def2e1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109610.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109610.txt @@ -14,6 +14,7 @@ CH$SMILES: CCOCCOC(=O)NC1=CC(=C(C=C1)C)NC(=O)OCCOCC CH$IUPAC: InChI=1S/C17H26N2O6/c1-4-22-8-10-24-16(20)18-14-7-6-13(3)15(12-14)19-17(21)25-11-9-23-5-2/h6-7,12H,4-5,8-11H2,1-3H3,(H,18,20)(H,19,21) CH$LINK: CAS 54767-76-9 CH$LINK: INCHIKEY XCEPDLGXLQKFCO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004714; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109611.txt b/BAFG/MSBNK-BAFG-CSL2311109611.txt index 076ca02067c..20bc12d5ef2 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109611.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109611.txt @@ -14,6 +14,7 @@ CH$SMILES: CCOCCOC(=O)NC1=CC(=C(C=C1)C)NC(=O)OCCOCC CH$IUPAC: InChI=1S/C17H26N2O6/c1-4-22-8-10-24-16(20)18-14-7-6-13(3)15(12-14)19-17(21)25-11-9-23-5-2/h6-7,12H,4-5,8-11H2,1-3H3,(H,18,20)(H,19,21) CH$LINK: CAS 54767-76-9 CH$LINK: INCHIKEY XCEPDLGXLQKFCO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004714; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109612.txt b/BAFG/MSBNK-BAFG-CSL2311109612.txt index 9c9996a94bb..2b47e9bebff 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109612.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109612.txt @@ -14,6 +14,7 @@ CH$SMILES: CCOCCOC(=O)NC1=CC(=C(C=C1)C)NC(=O)OCCOCC CH$IUPAC: InChI=1S/C17H26N2O6/c1-4-22-8-10-24-16(20)18-14-7-6-13(3)15(12-14)19-17(21)25-11-9-23-5-2/h6-7,12H,4-5,8-11H2,1-3H3,(H,18,20)(H,19,21) CH$LINK: CAS 54767-76-9 CH$LINK: INCHIKEY XCEPDLGXLQKFCO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004714; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109613.txt b/BAFG/MSBNK-BAFG-CSL2311109613.txt index af355ae1147..b26c54e50ed 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109613.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109613.txt @@ -14,6 +14,7 @@ CH$SMILES: CCOCCOC(=O)NC1=CC(=C(C=C1)C)NC(=O)OCCOCC CH$IUPAC: InChI=1S/C17H26N2O6/c1-4-22-8-10-24-16(20)18-14-7-6-13(3)15(12-14)19-17(21)25-11-9-23-5-2/h6-7,12H,4-5,8-11H2,1-3H3,(H,18,20)(H,19,21) CH$LINK: CAS 54767-76-9 CH$LINK: INCHIKEY XCEPDLGXLQKFCO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004714; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109614.txt b/BAFG/MSBNK-BAFG-CSL2311109614.txt index 54cc240c792..f96606b10b4 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109614.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109614.txt @@ -14,6 +14,7 @@ CH$SMILES: CCOCCOC(=O)NC1=CC(=C(C=C1)C)NC(=O)OCCOCC CH$IUPAC: InChI=1S/C17H26N2O6/c1-4-22-8-10-24-16(20)18-14-7-6-13(3)15(12-14)19-17(21)25-11-9-23-5-2/h6-7,12H,4-5,8-11H2,1-3H3,(H,18,20)(H,19,21) CH$LINK: CAS 54767-76-9 CH$LINK: INCHIKEY XCEPDLGXLQKFCO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004714; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109615.txt b/BAFG/MSBNK-BAFG-CSL2311109615.txt index 59f8bc99aa4..521169a6c3f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109615.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109615.txt @@ -14,6 +14,7 @@ CH$SMILES: CCOCCOC(=O)NC1=CC(=C(C=C1)C)NC(=O)OCCOCC CH$IUPAC: InChI=1S/C17H26N2O6/c1-4-22-8-10-24-16(20)18-14-7-6-13(3)15(12-14)19-17(21)25-11-9-23-5-2/h6-7,12H,4-5,8-11H2,1-3H3,(H,18,20)(H,19,21) CH$LINK: CAS 54767-76-9 CH$LINK: INCHIKEY XCEPDLGXLQKFCO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004714; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109616.txt b/BAFG/MSBNK-BAFG-CSL2311109616.txt index 6dde38cc5d2..3112f41275d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109616.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109616.txt @@ -14,6 +14,7 @@ CH$SMILES: CCOCCOC(=O)NC1=CC(=C(C=C1)C)NC(=O)OCCOCC CH$IUPAC: InChI=1S/C17H26N2O6/c1-4-22-8-10-24-16(20)18-14-7-6-13(3)15(12-14)19-17(21)25-11-9-23-5-2/h6-7,12H,4-5,8-11H2,1-3H3,(H,18,20)(H,19,21) CH$LINK: CAS 54767-76-9 CH$LINK: INCHIKEY XCEPDLGXLQKFCO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004714; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109617.txt b/BAFG/MSBNK-BAFG-CSL2311109617.txt index fa4a82f0863..8264894b854 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109617.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109617.txt @@ -14,6 +14,7 @@ CH$SMILES: CCOCCOC(=O)NC1=CC(=C(C=C1)C)NC(=O)OCCOCC CH$IUPAC: InChI=1S/C17H26N2O6/c1-4-22-8-10-24-16(20)18-14-7-6-13(3)15(12-14)19-17(21)25-11-9-23-5-2/h6-7,12H,4-5,8-11H2,1-3H3,(H,18,20)(H,19,21) CH$LINK: CAS 54767-76-9 CH$LINK: INCHIKEY XCEPDLGXLQKFCO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004714; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109618.txt b/BAFG/MSBNK-BAFG-CSL2311109618.txt index 2743806954f..e8193db5f58 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109618.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109618.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC1=CC=C(C=C1)NC(=O)C CH$IUPAC: InChI=1S/C10H13NO2/c1-3-13-10-6-4-9(5-7-10)11-8(2)12/h4-7H,3H2,1-2H3,(H,11,12) CH$LINK: CAS 62-44-2 CH$LINK: INCHIKEY CPJSUEIXXCENMM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109619.txt b/BAFG/MSBNK-BAFG-CSL2311109619.txt index 57f96e4e548..09cfc64aaf2 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109619.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109619.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC1=CC=C(C=C1)NC(=O)C CH$IUPAC: InChI=1S/C10H13NO2/c1-3-13-10-6-4-9(5-7-10)11-8(2)12/h4-7H,3H2,1-2H3,(H,11,12) CH$LINK: CAS 62-44-2 CH$LINK: INCHIKEY CPJSUEIXXCENMM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109620.txt b/BAFG/MSBNK-BAFG-CSL2311109620.txt index 0dbe6d62236..95c2c46f6ad 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109620.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109620.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC1=CC=C(C=C1)NC(=O)C CH$IUPAC: InChI=1S/C10H13NO2/c1-3-13-10-6-4-9(5-7-10)11-8(2)12/h4-7H,3H2,1-2H3,(H,11,12) CH$LINK: CAS 62-44-2 CH$LINK: INCHIKEY CPJSUEIXXCENMM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109621.txt b/BAFG/MSBNK-BAFG-CSL2311109621.txt index b6d02f3da8f..4196a79edf1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109621.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109621.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC1=CC=C(C=C1)NC(=O)C CH$IUPAC: InChI=1S/C10H13NO2/c1-3-13-10-6-4-9(5-7-10)11-8(2)12/h4-7H,3H2,1-2H3,(H,11,12) CH$LINK: CAS 62-44-2 CH$LINK: INCHIKEY CPJSUEIXXCENMM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109622.txt b/BAFG/MSBNK-BAFG-CSL2311109622.txt index 4b60c3bbbae..074354505a1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109622.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109622.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC1=CC=C(C=C1)NC(=O)C CH$IUPAC: InChI=1S/C10H13NO2/c1-3-13-10-6-4-9(5-7-10)11-8(2)12/h4-7H,3H2,1-2H3,(H,11,12) CH$LINK: CAS 62-44-2 CH$LINK: INCHIKEY CPJSUEIXXCENMM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109623.txt b/BAFG/MSBNK-BAFG-CSL2311109623.txt index cf8927dd08f..b9dcd950d27 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109623.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109623.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC1=CC=C(C=C1)NC(=O)C CH$IUPAC: InChI=1S/C10H13NO2/c1-3-13-10-6-4-9(5-7-10)11-8(2)12/h4-7H,3H2,1-2H3,(H,11,12) CH$LINK: CAS 62-44-2 CH$LINK: INCHIKEY CPJSUEIXXCENMM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109624.txt b/BAFG/MSBNK-BAFG-CSL2311109624.txt index c3e7fcb471c..c3e926f6b32 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109624.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109624.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC1=CC=C(C=C1)NC(=O)C CH$IUPAC: InChI=1S/C10H13NO2/c1-3-13-10-6-4-9(5-7-10)11-8(2)12/h4-7H,3H2,1-2H3,(H,11,12) CH$LINK: CAS 62-44-2 CH$LINK: INCHIKEY CPJSUEIXXCENMM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109625.txt b/BAFG/MSBNK-BAFG-CSL2311109625.txt index c259ef4ee4a..2d925d8e67d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109625.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109625.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC1=CC=C(C=C1)NC(=O)C CH$IUPAC: InChI=1S/C10H13NO2/c1-3-13-10-6-4-9(5-7-10)11-8(2)12/h4-7H,3H2,1-2H3,(H,11,12) CH$LINK: CAS 62-44-2 CH$LINK: INCHIKEY CPJSUEIXXCENMM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109626.txt b/BAFG/MSBNK-BAFG-CSL2311109626.txt index 7a0eaf53f12..98bbc3d297a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109626.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109626.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC1=CC=C(C=C1)NC(=O)C CH$IUPAC: InChI=1S/C10H13NO2/c1-3-13-10-6-4-9(5-7-10)11-8(2)12/h4-7H,3H2,1-2H3,(H,11,12) CH$LINK: CAS 62-44-2 CH$LINK: INCHIKEY CPJSUEIXXCENMM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109627.txt b/BAFG/MSBNK-BAFG-CSL2311109627.txt index 3824f694339..d9734bbd9b7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109627.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109627.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC1=CC=C(C=C1)NC(=O)C CH$IUPAC: InChI=1S/C10H13NO2/c1-3-13-10-6-4-9(5-7-10)11-8(2)12/h4-7H,3H2,1-2H3,(H,11,12) CH$LINK: CAS 62-44-2 CH$LINK: INCHIKEY CPJSUEIXXCENMM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109628.txt b/BAFG/MSBNK-BAFG-CSL2311109628.txt index b62d20c3efb..64d3bdcef77 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109628.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109628.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC1=CC=C(C=C1)NC(=O)C CH$IUPAC: InChI=1S/C10H13NO2/c1-3-13-10-6-4-9(5-7-10)11-8(2)12/h4-7H,3H2,1-2H3,(H,11,12) CH$LINK: CAS 62-44-2 CH$LINK: INCHIKEY CPJSUEIXXCENMM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109629.txt b/BAFG/MSBNK-BAFG-CSL2311109629.txt index 9ca3ec3d5b5..d9d44a02eb1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109629.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109629.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC1=CC=C(C=C1)NC(=O)C CH$IUPAC: InChI=1S/C10H13NO2/c1-3-13-10-6-4-9(5-7-10)11-8(2)12/h4-7H,3H2,1-2H3,(H,11,12) CH$LINK: CAS 62-44-2 CH$LINK: INCHIKEY CPJSUEIXXCENMM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109630.txt b/BAFG/MSBNK-BAFG-CSL2311109630.txt index 0be7b098769..8fd6066ecc8 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109630.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109630.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC1=CC=C(C=C1)NC(=O)C CH$IUPAC: InChI=1S/C10H13NO2/c1-3-13-10-6-4-9(5-7-10)11-8(2)12/h4-7H,3H2,1-2H3,(H,11,12) CH$LINK: CAS 62-44-2 CH$LINK: INCHIKEY CPJSUEIXXCENMM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109631.txt b/BAFG/MSBNK-BAFG-CSL2311109631.txt index f3d9235b539..7d54773f5f2 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109631.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109631.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC1=CC=C(C=C1)NC(=O)C CH$IUPAC: InChI=1S/C10H13NO2/c1-3-13-10-6-4-9(5-7-10)11-8(2)12/h4-7H,3H2,1-2H3,(H,11,12) CH$LINK: CAS 62-44-2 CH$LINK: INCHIKEY CPJSUEIXXCENMM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109632.txt b/BAFG/MSBNK-BAFG-CSL2311109632.txt index c68fe328520..492cd72d950 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109632.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109632.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC1=CC=C(C=C1)NC(=O)C CH$IUPAC: InChI=1S/C10H13NO2/c1-3-13-10-6-4-9(5-7-10)11-8(2)12/h4-7H,3H2,1-2H3,(H,11,12) CH$LINK: CAS 62-44-2 CH$LINK: INCHIKEY CPJSUEIXXCENMM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109633.txt b/BAFG/MSBNK-BAFG-CSL2311109633.txt index f03e8c0c557..be0c84daa33 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109633.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109633.txt @@ -15,6 +15,7 @@ CH$SMILES: CCOC1=CC=C(C=C1)NC(=O)C CH$IUPAC: InChI=1S/C10H13NO2/c1-3-13-10-6-4-9(5-7-10)11-8(2)12/h4-7H,3H2,1-2H3,(H,11,12) CH$LINK: CAS 62-44-2 CH$LINK: INCHIKEY CPJSUEIXXCENMM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109634.txt b/BAFG/MSBNK-BAFG-CSL2311109634.txt index d37e10bd8aa..e392aa9398f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109634.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109634.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=C(C=C(C=C1)NC(=O)OCCOC)NC(=O)OCCOC CH$IUPAC: InChI=1S/C15H22N2O6/c1-11-4-5-12(16-14(18)22-8-6-20-2)10-13(11)17-15(19)23-9-7-21-3/h4-5,10H,6-9H2,1-3H3,(H,16,18)(H,17,19) CH$LINK: CAS 145098-57-3 CH$LINK: INCHIKEY KRAWNIRAZIFPLS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004714; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109635.txt b/BAFG/MSBNK-BAFG-CSL2311109635.txt index 3d784541df0..14880409f5b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109635.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109635.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=C(C=C(C=C1)NC(=O)OCCOC)NC(=O)OCCOC CH$IUPAC: InChI=1S/C15H22N2O6/c1-11-4-5-12(16-14(18)22-8-6-20-2)10-13(11)17-15(19)23-9-7-21-3/h4-5,10H,6-9H2,1-3H3,(H,16,18)(H,17,19) CH$LINK: CAS 145098-57-3 CH$LINK: INCHIKEY KRAWNIRAZIFPLS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004714; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109636.txt b/BAFG/MSBNK-BAFG-CSL2311109636.txt index 5ec9bd3ca21..f3c62455d83 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109636.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109636.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=C(C=C(C=C1)NC(=O)OCCOC)NC(=O)OCCOC CH$IUPAC: InChI=1S/C15H22N2O6/c1-11-4-5-12(16-14(18)22-8-6-20-2)10-13(11)17-15(19)23-9-7-21-3/h4-5,10H,6-9H2,1-3H3,(H,16,18)(H,17,19) CH$LINK: CAS 145098-57-3 CH$LINK: INCHIKEY KRAWNIRAZIFPLS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004714; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109637.txt b/BAFG/MSBNK-BAFG-CSL2311109637.txt index 1c4566b585b..69bf339132b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109637.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109637.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=C(C=C(C=C1)NC(=O)OCCOC)NC(=O)OCCOC CH$IUPAC: InChI=1S/C15H22N2O6/c1-11-4-5-12(16-14(18)22-8-6-20-2)10-13(11)17-15(19)23-9-7-21-3/h4-5,10H,6-9H2,1-3H3,(H,16,18)(H,17,19) CH$LINK: CAS 145098-57-3 CH$LINK: INCHIKEY KRAWNIRAZIFPLS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004714; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109638.txt b/BAFG/MSBNK-BAFG-CSL2311109638.txt index e82fd3a5382..0ccf6824f14 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109638.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109638.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=C(C=C(C=C1)NC(=O)OCCOC)NC(=O)OCCOC CH$IUPAC: InChI=1S/C15H22N2O6/c1-11-4-5-12(16-14(18)22-8-6-20-2)10-13(11)17-15(19)23-9-7-21-3/h4-5,10H,6-9H2,1-3H3,(H,16,18)(H,17,19) CH$LINK: CAS 145098-57-3 CH$LINK: INCHIKEY KRAWNIRAZIFPLS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004714; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109639.txt b/BAFG/MSBNK-BAFG-CSL2311109639.txt index 27ab4cc3dc4..cd85c48e746 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109639.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109639.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=C(C=C(C=C1)NC(=O)OCCOC)NC(=O)OCCOC CH$IUPAC: InChI=1S/C15H22N2O6/c1-11-4-5-12(16-14(18)22-8-6-20-2)10-13(11)17-15(19)23-9-7-21-3/h4-5,10H,6-9H2,1-3H3,(H,16,18)(H,17,19) CH$LINK: CAS 145098-57-3 CH$LINK: INCHIKEY KRAWNIRAZIFPLS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004714; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109640.txt b/BAFG/MSBNK-BAFG-CSL2311109640.txt index 6a302dbccf5..22b881f9915 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109640.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109640.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=C(C=C(C=C1)NC(=O)OCCOC)NC(=O)OCCOC CH$IUPAC: InChI=1S/C15H22N2O6/c1-11-4-5-12(16-14(18)22-8-6-20-2)10-13(11)17-15(19)23-9-7-21-3/h4-5,10H,6-9H2,1-3H3,(H,16,18)(H,17,19) CH$LINK: CAS 145098-57-3 CH$LINK: INCHIKEY KRAWNIRAZIFPLS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004714; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109641.txt b/BAFG/MSBNK-BAFG-CSL2311109641.txt index d8a03fcec30..b63fb03f516 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109641.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109641.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=C(C=C(C=C1)NC(=O)OCCOC)NC(=O)OCCOC CH$IUPAC: InChI=1S/C15H22N2O6/c1-11-4-5-12(16-14(18)22-8-6-20-2)10-13(11)17-15(19)23-9-7-21-3/h4-5,10H,6-9H2,1-3H3,(H,16,18)(H,17,19) CH$LINK: CAS 145098-57-3 CH$LINK: INCHIKEY KRAWNIRAZIFPLS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004714; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109642.txt b/BAFG/MSBNK-BAFG-CSL2311109642.txt index 1e665213d60..516ae431b6a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109642.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109642.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=C(C=C(C=C1)NC(=O)OCCOC)NC(=O)OCCOC CH$IUPAC: InChI=1S/C15H22N2O6/c1-11-4-5-12(16-14(18)22-8-6-20-2)10-13(11)17-15(19)23-9-7-21-3/h4-5,10H,6-9H2,1-3H3,(H,16,18)(H,17,19) CH$LINK: CAS 145098-57-3 CH$LINK: INCHIKEY KRAWNIRAZIFPLS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004714; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109643.txt b/BAFG/MSBNK-BAFG-CSL2311109643.txt index dd6044cd5fb..37984925837 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109643.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109643.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=C(C=C(C=C1)NC(=O)OCCOC)NC(=O)OCCOC CH$IUPAC: InChI=1S/C15H22N2O6/c1-11-4-5-12(16-14(18)22-8-6-20-2)10-13(11)17-15(19)23-9-7-21-3/h4-5,10H,6-9H2,1-3H3,(H,16,18)(H,17,19) CH$LINK: CAS 145098-57-3 CH$LINK: INCHIKEY KRAWNIRAZIFPLS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004714; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109644.txt b/BAFG/MSBNK-BAFG-CSL2311109644.txt index 30885852690..2e8604727f2 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109644.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109644.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=C(C=C(C=C1)NC(=O)OCCOC)NC(=O)OCCOC CH$IUPAC: InChI=1S/C15H22N2O6/c1-11-4-5-12(16-14(18)22-8-6-20-2)10-13(11)17-15(19)23-9-7-21-3/h4-5,10H,6-9H2,1-3H3,(H,16,18)(H,17,19) CH$LINK: CAS 145098-57-3 CH$LINK: INCHIKEY KRAWNIRAZIFPLS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004714; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109645.txt b/BAFG/MSBNK-BAFG-CSL2311109645.txt index 3095e3c3799..61e3b4b823c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109645.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109645.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=C(C=C(C=C1)NC(=O)OCCOC)NC(=O)OCCOC CH$IUPAC: InChI=1S/C15H22N2O6/c1-11-4-5-12(16-14(18)22-8-6-20-2)10-13(11)17-15(19)23-9-7-21-3/h4-5,10H,6-9H2,1-3H3,(H,16,18)(H,17,19) CH$LINK: CAS 145098-57-3 CH$LINK: INCHIKEY KRAWNIRAZIFPLS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004714; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109646.txt b/BAFG/MSBNK-BAFG-CSL2311109646.txt index eb91f649e32..9ce35c2c63a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109646.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109646.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=C(C=C(C=C1)NC(=O)OCCOC)NC(=O)OCCOC CH$IUPAC: InChI=1S/C15H22N2O6/c1-11-4-5-12(16-14(18)22-8-6-20-2)10-13(11)17-15(19)23-9-7-21-3/h4-5,10H,6-9H2,1-3H3,(H,16,18)(H,17,19) CH$LINK: CAS 145098-57-3 CH$LINK: INCHIKEY KRAWNIRAZIFPLS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004714; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109647.txt b/BAFG/MSBNK-BAFG-CSL2311109647.txt index 165b63a10e9..6553ea8b84d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109647.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109647.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=C(C=C(C=C1)NC(=O)OCCOC)NC(=O)OCCOC CH$IUPAC: InChI=1S/C15H22N2O6/c1-11-4-5-12(16-14(18)22-8-6-20-2)10-13(11)17-15(19)23-9-7-21-3/h4-5,10H,6-9H2,1-3H3,(H,16,18)(H,17,19) CH$LINK: CAS 145098-57-3 CH$LINK: INCHIKEY KRAWNIRAZIFPLS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004714; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109648.txt b/BAFG/MSBNK-BAFG-CSL2311109648.txt index 818cfeb5f3d..6667d0fe302 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109648.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109648.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=C(C=C(C=C1)NC(=O)OCCOC)NC(=O)OCCOC CH$IUPAC: InChI=1S/C15H22N2O6/c1-11-4-5-12(16-14(18)22-8-6-20-2)10-13(11)17-15(19)23-9-7-21-3/h4-5,10H,6-9H2,1-3H3,(H,16,18)(H,17,19) CH$LINK: CAS 145098-57-3 CH$LINK: INCHIKEY KRAWNIRAZIFPLS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004714; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109649.txt b/BAFG/MSBNK-BAFG-CSL2311109649.txt index dff0c7c50ba..714c3a55dc9 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109649.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109649.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=C(C=C(C=C1)NC(=O)OCCOC)NC(=O)OCCOC CH$IUPAC: InChI=1S/C15H22N2O6/c1-11-4-5-12(16-14(18)22-8-6-20-2)10-13(11)17-15(19)23-9-7-21-3/h4-5,10H,6-9H2,1-3H3,(H,16,18)(H,17,19) CH$LINK: CAS 145098-57-3 CH$LINK: INCHIKEY KRAWNIRAZIFPLS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004714; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylcarbamic acid esters AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109650.txt b/BAFG/MSBNK-BAFG-CSL2311109650.txt index 708067d705b..098619e6185 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109650.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109650.txt @@ -14,6 +14,7 @@ CH$SMILES: COC1=CC(=C(C=C1)C(=O)C2=CC=C(C=C2)Cl)O CH$IUPAC: InChI=1S/C14H11ClO3/c1-18-11-6-7-12(13(16)8-11)14(17)9-2-4-10(15)5-3-9/h2-8,16H,1H3 CH$LINK: CAS 85-28-9 CH$LINK: INCHIKEY CBKGNZGFDXQOEV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109651.txt b/BAFG/MSBNK-BAFG-CSL2311109651.txt index 9783fd09668..f740fa62dac 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109651.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109651.txt @@ -14,6 +14,7 @@ CH$SMILES: COC1=CC(=C(C=C1)C(=O)C2=CC=C(C=C2)Cl)O CH$IUPAC: InChI=1S/C14H11ClO3/c1-18-11-6-7-12(13(16)8-11)14(17)9-2-4-10(15)5-3-9/h2-8,16H,1H3 CH$LINK: CAS 85-28-9 CH$LINK: INCHIKEY CBKGNZGFDXQOEV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109652.txt b/BAFG/MSBNK-BAFG-CSL2311109652.txt index d6f2eea9f6c..0e76388065c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109652.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109652.txt @@ -14,6 +14,7 @@ CH$SMILES: COC1=CC(=C(C=C1)C(=O)C2=CC=C(C=C2)Cl)O CH$IUPAC: InChI=1S/C14H11ClO3/c1-18-11-6-7-12(13(16)8-11)14(17)9-2-4-10(15)5-3-9/h2-8,16H,1H3 CH$LINK: CAS 85-28-9 CH$LINK: INCHIKEY CBKGNZGFDXQOEV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109653.txt b/BAFG/MSBNK-BAFG-CSL2311109653.txt index e1a1ebd6cce..7531ef0075f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109653.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109653.txt @@ -14,6 +14,7 @@ CH$SMILES: COC1=CC(=C(C=C1)C(=O)C2=CC=C(C=C2)Cl)O CH$IUPAC: InChI=1S/C14H11ClO3/c1-18-11-6-7-12(13(16)8-11)14(17)9-2-4-10(15)5-3-9/h2-8,16H,1H3 CH$LINK: CAS 85-28-9 CH$LINK: INCHIKEY CBKGNZGFDXQOEV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109654.txt b/BAFG/MSBNK-BAFG-CSL2311109654.txt index 0118dd4fd55..cf1ae5dd9e9 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109654.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109654.txt @@ -14,6 +14,7 @@ CH$SMILES: COC1=CC(=C(C=C1)C(=O)C2=CC=C(C=C2)Cl)O CH$IUPAC: InChI=1S/C14H11ClO3/c1-18-11-6-7-12(13(16)8-11)14(17)9-2-4-10(15)5-3-9/h2-8,16H,1H3 CH$LINK: CAS 85-28-9 CH$LINK: INCHIKEY CBKGNZGFDXQOEV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109655.txt b/BAFG/MSBNK-BAFG-CSL2311109655.txt index 1a54f36c077..cb1d17abeb4 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109655.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109655.txt @@ -14,6 +14,7 @@ CH$SMILES: COC1=CC(=C(C=C1)C(=O)C2=CC=C(C=C2)Cl)O CH$IUPAC: InChI=1S/C14H11ClO3/c1-18-11-6-7-12(13(16)8-11)14(17)9-2-4-10(15)5-3-9/h2-8,16H,1H3 CH$LINK: CAS 85-28-9 CH$LINK: INCHIKEY CBKGNZGFDXQOEV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109656.txt b/BAFG/MSBNK-BAFG-CSL2311109656.txt index 3eaf8f59126..22e9857a162 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109656.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109656.txt @@ -14,6 +14,7 @@ CH$SMILES: COC1=CC(=C(C=C1)C(=O)C2=CC=C(C=C2)Cl)O CH$IUPAC: InChI=1S/C14H11ClO3/c1-18-11-6-7-12(13(16)8-11)14(17)9-2-4-10(15)5-3-9/h2-8,16H,1H3 CH$LINK: CAS 85-28-9 CH$LINK: INCHIKEY CBKGNZGFDXQOEV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109657.txt b/BAFG/MSBNK-BAFG-CSL2311109657.txt index 2cb035fd87c..ed91dab53a8 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109657.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109657.txt @@ -14,6 +14,7 @@ CH$SMILES: COC1=CC(=C(C=C1)C(=O)C2=CC=C(C=C2)Cl)O CH$IUPAC: InChI=1S/C14H11ClO3/c1-18-11-6-7-12(13(16)8-11)14(17)9-2-4-10(15)5-3-9/h2-8,16H,1H3 CH$LINK: CAS 85-28-9 CH$LINK: INCHIKEY CBKGNZGFDXQOEV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109658.txt b/BAFG/MSBNK-BAFG-CSL2311109658.txt index 7f2037e21fb..5cd355e1b6c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109658.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109658.txt @@ -14,6 +14,7 @@ CH$SMILES: COC1=CC(=C(C=C1)C(=O)C2=CC=C(C=C2)Cl)O CH$IUPAC: InChI=1S/C14H11ClO3/c1-18-11-6-7-12(13(16)8-11)14(17)9-2-4-10(15)5-3-9/h2-8,16H,1H3 CH$LINK: CAS 85-28-9 CH$LINK: INCHIKEY CBKGNZGFDXQOEV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109659.txt b/BAFG/MSBNK-BAFG-CSL2311109659.txt index 7f1fdb17d0f..b8baeba93ce 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109659.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109659.txt @@ -14,6 +14,7 @@ CH$SMILES: COC1=CC(=C(C=C1)C(=O)C2=CC=C(C=C2)Cl)O CH$IUPAC: InChI=1S/C14H11ClO3/c1-18-11-6-7-12(13(16)8-11)14(17)9-2-4-10(15)5-3-9/h2-8,16H,1H3 CH$LINK: CAS 85-28-9 CH$LINK: INCHIKEY CBKGNZGFDXQOEV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109660.txt b/BAFG/MSBNK-BAFG-CSL2311109660.txt index 13e94abc703..9fea78f1f33 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109660.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109660.txt @@ -14,6 +14,7 @@ CH$SMILES: COC1=CC(=C(C=C1)C(=O)C2=CC=C(C=C2)Cl)O CH$IUPAC: InChI=1S/C14H11ClO3/c1-18-11-6-7-12(13(16)8-11)14(17)9-2-4-10(15)5-3-9/h2-8,16H,1H3 CH$LINK: CAS 85-28-9 CH$LINK: INCHIKEY CBKGNZGFDXQOEV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109661.txt b/BAFG/MSBNK-BAFG-CSL2311109661.txt index 181ad1550d4..40544bb28fb 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109661.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109661.txt @@ -14,6 +14,7 @@ CH$SMILES: COC1=CC(=C(C=C1)C(=O)C2=CC=C(C=C2)Cl)O CH$IUPAC: InChI=1S/C14H11ClO3/c1-18-11-6-7-12(13(16)8-11)14(17)9-2-4-10(15)5-3-9/h2-8,16H,1H3 CH$LINK: CAS 85-28-9 CH$LINK: INCHIKEY CBKGNZGFDXQOEV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109662.txt b/BAFG/MSBNK-BAFG-CSL2311109662.txt index a31d82b1599..19a628483c8 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109662.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109662.txt @@ -14,6 +14,7 @@ CH$SMILES: COC1=CC(=C(C=C1)C(=O)C2=CC=C(C=C2)Cl)O CH$IUPAC: InChI=1S/C14H11ClO3/c1-18-11-6-7-12(13(16)8-11)14(17)9-2-4-10(15)5-3-9/h2-8,16H,1H3 CH$LINK: CAS 85-28-9 CH$LINK: INCHIKEY CBKGNZGFDXQOEV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109663.txt b/BAFG/MSBNK-BAFG-CSL2311109663.txt index 6d12aa620db..2470399626e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109663.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109663.txt @@ -14,6 +14,7 @@ CH$SMILES: COC1=CC(=C(C=C1)C(=O)C2=CC=C(C=C2)Cl)O CH$IUPAC: InChI=1S/C14H11ClO3/c1-18-11-6-7-12(13(16)8-11)14(17)9-2-4-10(15)5-3-9/h2-8,16H,1H3 CH$LINK: CAS 85-28-9 CH$LINK: INCHIKEY CBKGNZGFDXQOEV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109664.txt b/BAFG/MSBNK-BAFG-CSL2311109664.txt index b519d196898..679707f969a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109664.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109664.txt @@ -14,6 +14,7 @@ CH$SMILES: COC1=CC(=C(C=C1)C(=O)C2=CC=C(C=C2)Cl)O CH$IUPAC: InChI=1S/C14H11ClO3/c1-18-11-6-7-12(13(16)8-11)14(17)9-2-4-10(15)5-3-9/h2-8,16H,1H3 CH$LINK: CAS 85-28-9 CH$LINK: INCHIKEY CBKGNZGFDXQOEV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109665.txt b/BAFG/MSBNK-BAFG-CSL2311109665.txt index 0e6ef250fdc..5df30268379 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109665.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109665.txt @@ -14,6 +14,7 @@ CH$SMILES: COC1=CC(=C(C=C1)C(=O)C2=CC=C(C=C2)Cl)O CH$IUPAC: InChI=1S/C14H11ClO3/c1-18-11-6-7-12(13(16)8-11)14(17)9-2-4-10(15)5-3-9/h2-8,16H,1H3 CH$LINK: CAS 85-28-9 CH$LINK: INCHIKEY CBKGNZGFDXQOEV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109666.txt b/BAFG/MSBNK-BAFG-CSL2311109666.txt index 9204e581777..97f4110df74 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109666.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109666.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)NC(=O)S2 CH$IUPAC: InChI=1S/C7H5NOS/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9) CH$LINK: CAS 934-34-9 CH$LINK: INCHIKEY YEDUAINPPJYDJZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109667.txt b/BAFG/MSBNK-BAFG-CSL2311109667.txt index 106576e17aa..7832f1a650a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109667.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109667.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)NC(=O)S2 CH$IUPAC: InChI=1S/C7H5NOS/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9) CH$LINK: CAS 934-34-9 CH$LINK: INCHIKEY YEDUAINPPJYDJZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109668.txt b/BAFG/MSBNK-BAFG-CSL2311109668.txt index 22b7ecc5c17..e37c60a14fd 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109668.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109668.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)NC(=O)S2 CH$IUPAC: InChI=1S/C7H5NOS/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9) CH$LINK: CAS 934-34-9 CH$LINK: INCHIKEY YEDUAINPPJYDJZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109669.txt b/BAFG/MSBNK-BAFG-CSL2311109669.txt index cf780462b72..ff216171f95 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109669.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109669.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)NC(=O)S2 CH$IUPAC: InChI=1S/C7H5NOS/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9) CH$LINK: CAS 934-34-9 CH$LINK: INCHIKEY YEDUAINPPJYDJZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109670.txt b/BAFG/MSBNK-BAFG-CSL2311109670.txt index b40a90f8db7..74ab8c0f618 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109670.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109670.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)NC(=O)S2 CH$IUPAC: InChI=1S/C7H5NOS/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9) CH$LINK: CAS 934-34-9 CH$LINK: INCHIKEY YEDUAINPPJYDJZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109671.txt b/BAFG/MSBNK-BAFG-CSL2311109671.txt index 5fe50fb4348..8d50454eff1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109671.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109671.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)NC(=O)S2 CH$IUPAC: InChI=1S/C7H5NOS/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9) CH$LINK: CAS 934-34-9 CH$LINK: INCHIKEY YEDUAINPPJYDJZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109672.txt b/BAFG/MSBNK-BAFG-CSL2311109672.txt index d769d28942b..29a3124d051 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109672.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109672.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)NC(=O)S2 CH$IUPAC: InChI=1S/C7H5NOS/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9) CH$LINK: CAS 934-34-9 CH$LINK: INCHIKEY YEDUAINPPJYDJZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109673.txt b/BAFG/MSBNK-BAFG-CSL2311109673.txt index debdc8c5f05..3723cb96214 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109673.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109673.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)NC(=O)S2 CH$IUPAC: InChI=1S/C7H5NOS/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9) CH$LINK: CAS 934-34-9 CH$LINK: INCHIKEY YEDUAINPPJYDJZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109674.txt b/BAFG/MSBNK-BAFG-CSL2311109674.txt index 5ba94243c6e..b7f9731b564 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109674.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109674.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)NC(=O)S2 CH$IUPAC: InChI=1S/C7H5NOS/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9) CH$LINK: CAS 934-34-9 CH$LINK: INCHIKEY YEDUAINPPJYDJZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109675.txt b/BAFG/MSBNK-BAFG-CSL2311109675.txt index cec6acd540d..ad311563947 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109675.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109675.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)NC(=O)S2 CH$IUPAC: InChI=1S/C7H5NOS/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9) CH$LINK: CAS 934-34-9 CH$LINK: INCHIKEY YEDUAINPPJYDJZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109676.txt b/BAFG/MSBNK-BAFG-CSL2311109676.txt index 2501423da52..434032e2438 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109676.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109676.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)NC(=O)S2 CH$IUPAC: InChI=1S/C7H5NOS/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9) CH$LINK: CAS 934-34-9 CH$LINK: INCHIKEY YEDUAINPPJYDJZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109677.txt b/BAFG/MSBNK-BAFG-CSL2311109677.txt index 4e3582c0281..bf882cdaa3f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109677.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109677.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)NC(=O)S2 CH$IUPAC: InChI=1S/C7H5NOS/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9) CH$LINK: CAS 934-34-9 CH$LINK: INCHIKEY YEDUAINPPJYDJZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109678.txt b/BAFG/MSBNK-BAFG-CSL2311109678.txt index 96742640d64..5c51e5b163b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109678.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109678.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C=CC=C1NC2=C(C=CC=N2)C(=O)O)C(F)(F)F CH$IUPAC: InChI=1S/C14H11F3N2O2/c1-8-10(14(15,16)17)5-2-6-11(8)19-12-9(13(20)21)4-3-7-18-12/h2-7H,1H3,(H,18,19)(H,20,21) CH$LINK: CAS 38677-85-9 CH$LINK: INCHIKEY NOOCSNJCXJYGPE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004551; Organic compounds; Benzenoids; Benzene and substituted derivatives; Trifluoromethylbenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109679.txt b/BAFG/MSBNK-BAFG-CSL2311109679.txt index 4e849649634..6335e1a3f76 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109679.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109679.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C=CC=C1NC2=C(C=CC=N2)C(=O)O)C(F)(F)F CH$IUPAC: InChI=1S/C14H11F3N2O2/c1-8-10(14(15,16)17)5-2-6-11(8)19-12-9(13(20)21)4-3-7-18-12/h2-7H,1H3,(H,18,19)(H,20,21) CH$LINK: CAS 38677-85-9 CH$LINK: INCHIKEY NOOCSNJCXJYGPE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004551; Organic compounds; Benzenoids; Benzene and substituted derivatives; Trifluoromethylbenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109680.txt b/BAFG/MSBNK-BAFG-CSL2311109680.txt index 928a43f040c..c7caf573b41 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109680.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109680.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C=CC=C1NC2=C(C=CC=N2)C(=O)O)C(F)(F)F CH$IUPAC: InChI=1S/C14H11F3N2O2/c1-8-10(14(15,16)17)5-2-6-11(8)19-12-9(13(20)21)4-3-7-18-12/h2-7H,1H3,(H,18,19)(H,20,21) CH$LINK: CAS 38677-85-9 CH$LINK: INCHIKEY NOOCSNJCXJYGPE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004551; Organic compounds; Benzenoids; Benzene and substituted derivatives; Trifluoromethylbenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109681.txt b/BAFG/MSBNK-BAFG-CSL2311109681.txt index fe910bcad9d..73fe2c5a888 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109681.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109681.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C=CC=C1NC2=C(C=CC=N2)C(=O)O)C(F)(F)F CH$IUPAC: InChI=1S/C14H11F3N2O2/c1-8-10(14(15,16)17)5-2-6-11(8)19-12-9(13(20)21)4-3-7-18-12/h2-7H,1H3,(H,18,19)(H,20,21) CH$LINK: CAS 38677-85-9 CH$LINK: INCHIKEY NOOCSNJCXJYGPE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004551; Organic compounds; Benzenoids; Benzene and substituted derivatives; Trifluoromethylbenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109682.txt b/BAFG/MSBNK-BAFG-CSL2311109682.txt index a3e11cc4c61..1ab249343f9 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109682.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109682.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C=CC=C1NC2=C(C=CC=N2)C(=O)O)C(F)(F)F CH$IUPAC: InChI=1S/C14H11F3N2O2/c1-8-10(14(15,16)17)5-2-6-11(8)19-12-9(13(20)21)4-3-7-18-12/h2-7H,1H3,(H,18,19)(H,20,21) CH$LINK: CAS 38677-85-9 CH$LINK: INCHIKEY NOOCSNJCXJYGPE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004551; Organic compounds; Benzenoids; Benzene and substituted derivatives; Trifluoromethylbenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109683.txt b/BAFG/MSBNK-BAFG-CSL2311109683.txt index 48dadac6468..0124ae97f0d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109683.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109683.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C=CC=C1NC2=C(C=CC=N2)C(=O)O)C(F)(F)F CH$IUPAC: InChI=1S/C14H11F3N2O2/c1-8-10(14(15,16)17)5-2-6-11(8)19-12-9(13(20)21)4-3-7-18-12/h2-7H,1H3,(H,18,19)(H,20,21) CH$LINK: CAS 38677-85-9 CH$LINK: INCHIKEY NOOCSNJCXJYGPE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004551; Organic compounds; Benzenoids; Benzene and substituted derivatives; Trifluoromethylbenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109684.txt b/BAFG/MSBNK-BAFG-CSL2311109684.txt index 8be4b706f34..ab7c6dc1f68 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109684.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109684.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C=CC=C1NC2=C(C=CC=N2)C(=O)O)C(F)(F)F CH$IUPAC: InChI=1S/C14H11F3N2O2/c1-8-10(14(15,16)17)5-2-6-11(8)19-12-9(13(20)21)4-3-7-18-12/h2-7H,1H3,(H,18,19)(H,20,21) CH$LINK: CAS 38677-85-9 CH$LINK: INCHIKEY NOOCSNJCXJYGPE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004551; Organic compounds; Benzenoids; Benzene and substituted derivatives; Trifluoromethylbenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109685.txt b/BAFG/MSBNK-BAFG-CSL2311109685.txt index e02b1b34ee6..cca0736704f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109685.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109685.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C=CC=C1NC2=C(C=CC=N2)C(=O)O)C(F)(F)F CH$IUPAC: InChI=1S/C14H11F3N2O2/c1-8-10(14(15,16)17)5-2-6-11(8)19-12-9(13(20)21)4-3-7-18-12/h2-7H,1H3,(H,18,19)(H,20,21) CH$LINK: CAS 38677-85-9 CH$LINK: INCHIKEY NOOCSNJCXJYGPE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004551; Organic compounds; Benzenoids; Benzene and substituted derivatives; Trifluoromethylbenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109686.txt b/BAFG/MSBNK-BAFG-CSL2311109686.txt index cfd5c866c64..c21b9582693 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109686.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109686.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C=CC=C1NC2=C(C=CC=N2)C(=O)O)C(F)(F)F CH$IUPAC: InChI=1S/C14H11F3N2O2/c1-8-10(14(15,16)17)5-2-6-11(8)19-12-9(13(20)21)4-3-7-18-12/h2-7H,1H3,(H,18,19)(H,20,21) CH$LINK: CAS 38677-85-9 CH$LINK: INCHIKEY NOOCSNJCXJYGPE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004551; Organic compounds; Benzenoids; Benzene and substituted derivatives; Trifluoromethylbenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109687.txt b/BAFG/MSBNK-BAFG-CSL2311109687.txt index b266a59c14f..d69152a7a28 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109687.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109687.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C=CC=C1NC2=C(C=CC=N2)C(=O)O)C(F)(F)F CH$IUPAC: InChI=1S/C14H11F3N2O2/c1-8-10(14(15,16)17)5-2-6-11(8)19-12-9(13(20)21)4-3-7-18-12/h2-7H,1H3,(H,18,19)(H,20,21) CH$LINK: CAS 38677-85-9 CH$LINK: INCHIKEY NOOCSNJCXJYGPE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004551; Organic compounds; Benzenoids; Benzene and substituted derivatives; Trifluoromethylbenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109688.txt b/BAFG/MSBNK-BAFG-CSL2311109688.txt index 5fca9b56cb7..9e5663561ed 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109688.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109688.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C=CC=C1NC2=C(C=CC=N2)C(=O)O)C(F)(F)F CH$IUPAC: InChI=1S/C14H11F3N2O2/c1-8-10(14(15,16)17)5-2-6-11(8)19-12-9(13(20)21)4-3-7-18-12/h2-7H,1H3,(H,18,19)(H,20,21) CH$LINK: CAS 38677-85-9 CH$LINK: INCHIKEY NOOCSNJCXJYGPE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004551; Organic compounds; Benzenoids; Benzene and substituted derivatives; Trifluoromethylbenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109689.txt b/BAFG/MSBNK-BAFG-CSL2311109689.txt index d6357f98d1c..5f1ed368770 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109689.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109689.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C=CC=C1NC2=C(C=CC=N2)C(=O)O)C(F)(F)F CH$IUPAC: InChI=1S/C14H11F3N2O2/c1-8-10(14(15,16)17)5-2-6-11(8)19-12-9(13(20)21)4-3-7-18-12/h2-7H,1H3,(H,18,19)(H,20,21) CH$LINK: CAS 38677-85-9 CH$LINK: INCHIKEY NOOCSNJCXJYGPE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004551; Organic compounds; Benzenoids; Benzene and substituted derivatives; Trifluoromethylbenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109690.txt b/BAFG/MSBNK-BAFG-CSL2311109690.txt index b5518822858..35699d0da42 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109690.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109690.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C=CC=C1NC2=C(C=CC=N2)C(=O)O)C(F)(F)F CH$IUPAC: InChI=1S/C14H11F3N2O2/c1-8-10(14(15,16)17)5-2-6-11(8)19-12-9(13(20)21)4-3-7-18-12/h2-7H,1H3,(H,18,19)(H,20,21) CH$LINK: CAS 38677-85-9 CH$LINK: INCHIKEY NOOCSNJCXJYGPE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004551; Organic compounds; Benzenoids; Benzene and substituted derivatives; Trifluoromethylbenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109691.txt b/BAFG/MSBNK-BAFG-CSL2311109691.txt index e9f008993d2..54ec829850e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109691.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109691.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C=CC=C1NC2=C(C=CC=N2)C(=O)O)C(F)(F)F CH$IUPAC: InChI=1S/C14H11F3N2O2/c1-8-10(14(15,16)17)5-2-6-11(8)19-12-9(13(20)21)4-3-7-18-12/h2-7H,1H3,(H,18,19)(H,20,21) CH$LINK: CAS 38677-85-9 CH$LINK: INCHIKEY NOOCSNJCXJYGPE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004551; Organic compounds; Benzenoids; Benzene and substituted derivatives; Trifluoromethylbenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109692.txt b/BAFG/MSBNK-BAFG-CSL2311109692.txt index b3859d73ba7..3de0dcd9232 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109692.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109692.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C=CC=C1NC2=C(C=CC=N2)C(=O)O)C(F)(F)F CH$IUPAC: InChI=1S/C14H11F3N2O2/c1-8-10(14(15,16)17)5-2-6-11(8)19-12-9(13(20)21)4-3-7-18-12/h2-7H,1H3,(H,18,19)(H,20,21) CH$LINK: CAS 38677-85-9 CH$LINK: INCHIKEY NOOCSNJCXJYGPE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004551; Organic compounds; Benzenoids; Benzene and substituted derivatives; Trifluoromethylbenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109693.txt b/BAFG/MSBNK-BAFG-CSL2311109693.txt index 3439df97c99..6aaf18b06bf 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109693.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109693.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=C(C=CC=C1NC2=C(C=CC=N2)C(=O)O)C(F)(F)F CH$IUPAC: InChI=1S/C14H11F3N2O2/c1-8-10(14(15,16)17)5-2-6-11(8)19-12-9(13(20)21)4-3-7-18-12/h2-7H,1H3,(H,18,19)(H,20,21) CH$LINK: CAS 38677-85-9 CH$LINK: INCHIKEY NOOCSNJCXJYGPE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004551; Organic compounds; Benzenoids; Benzene and substituted derivatives; Trifluoromethylbenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109694.txt b/BAFG/MSBNK-BAFG-CSL2311109694.txt index ed2877c45e9..d6781b731a5 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109694.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109694.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C1C2CC3C(C4=C(C=CC(=C4C(=C3C(=O)C2(C(=C(C1=O)C(=O)N)O)O)O)O)Cl)O CH$IUPAC: InChI=1S/C21H21ClN2O8/c1-24(2)14-7-5-6-10(16(27)12-9(25)4-3-8(22)11(12)15(6)26)18(29)21(7,32)19(30)13(17(14)28)20(23)31/h3-4,6-7,14-15,25-27,30,32H,5H2,1-2H3,(H2,23,31) CH$LINK: CAS 127-33-3 CH$LINK: INCHIKEY GUXHBMASAHGULD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000181; Organic compounds; Phenylpropanoids and polyketides; Tetracyclines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109695.txt b/BAFG/MSBNK-BAFG-CSL2311109695.txt index fca0678281d..9a0d60d0b9b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109695.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109695.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C1C2CC3C(C4=C(C=CC(=C4C(=C3C(=O)C2(C(=C(C1=O)C(=O)N)O)O)O)O)Cl)O CH$IUPAC: InChI=1S/C21H21ClN2O8/c1-24(2)14-7-5-6-10(16(27)12-9(25)4-3-8(22)11(12)15(6)26)18(29)21(7,32)19(30)13(17(14)28)20(23)31/h3-4,6-7,14-15,25-27,30,32H,5H2,1-2H3,(H2,23,31) CH$LINK: CAS 127-33-3 CH$LINK: INCHIKEY GUXHBMASAHGULD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000181; Organic compounds; Phenylpropanoids and polyketides; Tetracyclines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109696.txt b/BAFG/MSBNK-BAFG-CSL2311109696.txt index 5786b2fed15..933b1d07680 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109696.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109696.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C1C2CC3C(C4=C(C=CC(=C4C(=C3C(=O)C2(C(=C(C1=O)C(=O)N)O)O)O)O)Cl)O CH$IUPAC: InChI=1S/C21H21ClN2O8/c1-24(2)14-7-5-6-10(16(27)12-9(25)4-3-8(22)11(12)15(6)26)18(29)21(7,32)19(30)13(17(14)28)20(23)31/h3-4,6-7,14-15,25-27,30,32H,5H2,1-2H3,(H2,23,31) CH$LINK: CAS 127-33-3 CH$LINK: INCHIKEY GUXHBMASAHGULD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000181; Organic compounds; Phenylpropanoids and polyketides; Tetracyclines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109697.txt b/BAFG/MSBNK-BAFG-CSL2311109697.txt index 21408a94755..f6a9b76ad9b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109697.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109697.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C1C2CC3C(C4=C(C=CC(=C4C(=C3C(=O)C2(C(=C(C1=O)C(=O)N)O)O)O)O)Cl)O CH$IUPAC: InChI=1S/C21H21ClN2O8/c1-24(2)14-7-5-6-10(16(27)12-9(25)4-3-8(22)11(12)15(6)26)18(29)21(7,32)19(30)13(17(14)28)20(23)31/h3-4,6-7,14-15,25-27,30,32H,5H2,1-2H3,(H2,23,31) CH$LINK: CAS 127-33-3 CH$LINK: INCHIKEY GUXHBMASAHGULD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000181; Organic compounds; Phenylpropanoids and polyketides; Tetracyclines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109698.txt b/BAFG/MSBNK-BAFG-CSL2311109698.txt index d89613caf30..01826fe2e53 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109698.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109698.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C1C2CC3C(C4=C(C=CC(=C4C(=C3C(=O)C2(C(=C(C1=O)C(=O)N)O)O)O)O)Cl)O CH$IUPAC: InChI=1S/C21H21ClN2O8/c1-24(2)14-7-5-6-10(16(27)12-9(25)4-3-8(22)11(12)15(6)26)18(29)21(7,32)19(30)13(17(14)28)20(23)31/h3-4,6-7,14-15,25-27,30,32H,5H2,1-2H3,(H2,23,31) CH$LINK: CAS 127-33-3 CH$LINK: INCHIKEY GUXHBMASAHGULD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000181; Organic compounds; Phenylpropanoids and polyketides; Tetracyclines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109699.txt b/BAFG/MSBNK-BAFG-CSL2311109699.txt index 9dca1fbb3a2..660c49438b3 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109699.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109699.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C1C2CC3C(C4=C(C=CC(=C4C(=C3C(=O)C2(C(=C(C1=O)C(=O)N)O)O)O)O)Cl)O CH$IUPAC: InChI=1S/C21H21ClN2O8/c1-24(2)14-7-5-6-10(16(27)12-9(25)4-3-8(22)11(12)15(6)26)18(29)21(7,32)19(30)13(17(14)28)20(23)31/h3-4,6-7,14-15,25-27,30,32H,5H2,1-2H3,(H2,23,31) CH$LINK: CAS 127-33-3 CH$LINK: INCHIKEY GUXHBMASAHGULD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000181; Organic compounds; Phenylpropanoids and polyketides; Tetracyclines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109700.txt b/BAFG/MSBNK-BAFG-CSL2311109700.txt index c723c6a0a40..cc698974ba0 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109700.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109700.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C1C2CC3C(C4=C(C=CC(=C4C(=C3C(=O)C2(C(=C(C1=O)C(=O)N)O)O)O)O)Cl)O CH$IUPAC: InChI=1S/C21H21ClN2O8/c1-24(2)14-7-5-6-10(16(27)12-9(25)4-3-8(22)11(12)15(6)26)18(29)21(7,32)19(30)13(17(14)28)20(23)31/h3-4,6-7,14-15,25-27,30,32H,5H2,1-2H3,(H2,23,31) CH$LINK: CAS 127-33-3 CH$LINK: INCHIKEY GUXHBMASAHGULD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000181; Organic compounds; Phenylpropanoids and polyketides; Tetracyclines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109701.txt b/BAFG/MSBNK-BAFG-CSL2311109701.txt index 85da35ef7bf..0dc51f92952 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109701.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109701.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C1C2CC3C(C4=C(C=CC(=C4C(=C3C(=O)C2(C(=C(C1=O)C(=O)N)O)O)O)O)Cl)O CH$IUPAC: InChI=1S/C21H21ClN2O8/c1-24(2)14-7-5-6-10(16(27)12-9(25)4-3-8(22)11(12)15(6)26)18(29)21(7,32)19(30)13(17(14)28)20(23)31/h3-4,6-7,14-15,25-27,30,32H,5H2,1-2H3,(H2,23,31) CH$LINK: CAS 127-33-3 CH$LINK: INCHIKEY GUXHBMASAHGULD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000181; Organic compounds; Phenylpropanoids and polyketides; Tetracyclines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109702.txt b/BAFG/MSBNK-BAFG-CSL2311109702.txt index 3f0189040bd..f2490998af3 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109702.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109702.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C1C2CC3C(C4=C(C=CC(=C4C(=C3C(=O)C2(C(=C(C1=O)C(=O)N)O)O)O)O)Cl)O CH$IUPAC: InChI=1S/C21H21ClN2O8/c1-24(2)14-7-5-6-10(16(27)12-9(25)4-3-8(22)11(12)15(6)26)18(29)21(7,32)19(30)13(17(14)28)20(23)31/h3-4,6-7,14-15,25-27,30,32H,5H2,1-2H3,(H2,23,31) CH$LINK: CAS 127-33-3 CH$LINK: INCHIKEY GUXHBMASAHGULD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000181; Organic compounds; Phenylpropanoids and polyketides; Tetracyclines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109703.txt b/BAFG/MSBNK-BAFG-CSL2311109703.txt index 78d576bcf70..4c707d0b743 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109703.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109703.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C1C2CC3C(C4=C(C=CC(=C4C(=C3C(=O)C2(C(=C(C1=O)C(=O)N)O)O)O)O)Cl)O CH$IUPAC: InChI=1S/C21H21ClN2O8/c1-24(2)14-7-5-6-10(16(27)12-9(25)4-3-8(22)11(12)15(6)26)18(29)21(7,32)19(30)13(17(14)28)20(23)31/h3-4,6-7,14-15,25-27,30,32H,5H2,1-2H3,(H2,23,31) CH$LINK: CAS 127-33-3 CH$LINK: INCHIKEY GUXHBMASAHGULD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000181; Organic compounds; Phenylpropanoids and polyketides; Tetracyclines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109704.txt b/BAFG/MSBNK-BAFG-CSL2311109704.txt index fd2420ebe63..a394b27517d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109704.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109704.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C1C2CC3C(C4=C(C=CC(=C4C(=C3C(=O)C2(C(=C(C1=O)C(=O)N)O)O)O)O)Cl)O CH$IUPAC: InChI=1S/C21H21ClN2O8/c1-24(2)14-7-5-6-10(16(27)12-9(25)4-3-8(22)11(12)15(6)26)18(29)21(7,32)19(30)13(17(14)28)20(23)31/h3-4,6-7,14-15,25-27,30,32H,5H2,1-2H3,(H2,23,31) CH$LINK: CAS 127-33-3 CH$LINK: INCHIKEY GUXHBMASAHGULD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000181; Organic compounds; Phenylpropanoids and polyketides; Tetracyclines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109705.txt b/BAFG/MSBNK-BAFG-CSL2311109705.txt index f7b39949640..0e5f62945c7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109705.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109705.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C1C2CC3C(C4=C(C=CC(=C4C(=C3C(=O)C2(C(=C(C1=O)C(=O)N)O)O)O)O)Cl)O CH$IUPAC: InChI=1S/C21H21ClN2O8/c1-24(2)14-7-5-6-10(16(27)12-9(25)4-3-8(22)11(12)15(6)26)18(29)21(7,32)19(30)13(17(14)28)20(23)31/h3-4,6-7,14-15,25-27,30,32H,5H2,1-2H3,(H2,23,31) CH$LINK: CAS 127-33-3 CH$LINK: INCHIKEY GUXHBMASAHGULD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000181; Organic compounds; Phenylpropanoids and polyketides; Tetracyclines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109706.txt b/BAFG/MSBNK-BAFG-CSL2311109706.txt index 690710d204c..36acf4c84b2 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109706.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109706.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C1C2CC3C(C4=C(C=CC(=C4C(=C3C(=O)C2(C(=C(C1=O)C(=O)N)O)O)O)O)Cl)O CH$IUPAC: InChI=1S/C21H21ClN2O8/c1-24(2)14-7-5-6-10(16(27)12-9(25)4-3-8(22)11(12)15(6)26)18(29)21(7,32)19(30)13(17(14)28)20(23)31/h3-4,6-7,14-15,25-27,30,32H,5H2,1-2H3,(H2,23,31) CH$LINK: CAS 127-33-3 CH$LINK: INCHIKEY GUXHBMASAHGULD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000181; Organic compounds; Phenylpropanoids and polyketides; Tetracyclines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109707.txt b/BAFG/MSBNK-BAFG-CSL2311109707.txt index ae889026321..373242114d4 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109707.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109707.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C1C2CC3C(C4=C(C=CC(=C4C(=C3C(=O)C2(C(=C(C1=O)C(=O)N)O)O)O)O)Cl)O CH$IUPAC: InChI=1S/C21H21ClN2O8/c1-24(2)14-7-5-6-10(16(27)12-9(25)4-3-8(22)11(12)15(6)26)18(29)21(7,32)19(30)13(17(14)28)20(23)31/h3-4,6-7,14-15,25-27,30,32H,5H2,1-2H3,(H2,23,31) CH$LINK: CAS 127-33-3 CH$LINK: INCHIKEY GUXHBMASAHGULD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000181; Organic compounds; Phenylpropanoids and polyketides; Tetracyclines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109708.txt b/BAFG/MSBNK-BAFG-CSL2311109708.txt index dcade9828d2..a1626b5e8a1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109708.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109708.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C1C2CC3C(C4=C(C=CC(=C4C(=C3C(=O)C2(C(=C(C1=O)C(=O)N)O)O)O)O)Cl)O CH$IUPAC: InChI=1S/C21H21ClN2O8/c1-24(2)14-7-5-6-10(16(27)12-9(25)4-3-8(22)11(12)15(6)26)18(29)21(7,32)19(30)13(17(14)28)20(23)31/h3-4,6-7,14-15,25-27,30,32H,5H2,1-2H3,(H2,23,31) CH$LINK: CAS 127-33-3 CH$LINK: INCHIKEY GUXHBMASAHGULD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000181; Organic compounds; Phenylpropanoids and polyketides; Tetracyclines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109709.txt b/BAFG/MSBNK-BAFG-CSL2311109709.txt index aa8dca83a82..ccf4abe4e21 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109709.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109709.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C1C2CC3C(C4=C(C=CC(=C4C(=C3C(=O)C2(C(=C(C1=O)C(=O)N)O)O)O)O)Cl)O CH$IUPAC: InChI=1S/C21H21ClN2O8/c1-24(2)14-7-5-6-10(16(27)12-9(25)4-3-8(22)11(12)15(6)26)18(29)21(7,32)19(30)13(17(14)28)20(23)31/h3-4,6-7,14-15,25-27,30,32H,5H2,1-2H3,(H2,23,31) CH$LINK: CAS 127-33-3 CH$LINK: INCHIKEY GUXHBMASAHGULD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000181; Organic compounds; Phenylpropanoids and polyketides; Tetracyclines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109710.txt b/BAFG/MSBNK-BAFG-CSL2311109710.txt index 2eef261c1be..4c1018e7670 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109710.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109710.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)OCC(CN)O CH$IUPAC: InChI=1S/C9H13NO2/c10-6-8(11)7-12-9-4-2-1-3-5-9/h1-5,8,11H,6-7,10H2 CH$LINK: CAS 4287-19-8 CH$LINK: INCHIKEY JZEHWMUIAKALDN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002341; Organic compounds; Benzenoids; Phenol ethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109711.txt b/BAFG/MSBNK-BAFG-CSL2311109711.txt index 9a00459d411..295e92998b4 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109711.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109711.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)OCC(CN)O CH$IUPAC: InChI=1S/C9H13NO2/c10-6-8(11)7-12-9-4-2-1-3-5-9/h1-5,8,11H,6-7,10H2 CH$LINK: CAS 4287-19-8 CH$LINK: INCHIKEY JZEHWMUIAKALDN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002341; Organic compounds; Benzenoids; Phenol ethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109712.txt b/BAFG/MSBNK-BAFG-CSL2311109712.txt index f7b987c6ee9..83ba15979d1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109712.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109712.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)OCC(CN)O CH$IUPAC: InChI=1S/C9H13NO2/c10-6-8(11)7-12-9-4-2-1-3-5-9/h1-5,8,11H,6-7,10H2 CH$LINK: CAS 4287-19-8 CH$LINK: INCHIKEY JZEHWMUIAKALDN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002341; Organic compounds; Benzenoids; Phenol ethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109713.txt b/BAFG/MSBNK-BAFG-CSL2311109713.txt index 2ffbf39b80c..3e0ce68404c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109713.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109713.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)OCC(CN)O CH$IUPAC: InChI=1S/C9H13NO2/c10-6-8(11)7-12-9-4-2-1-3-5-9/h1-5,8,11H,6-7,10H2 CH$LINK: CAS 4287-19-8 CH$LINK: INCHIKEY JZEHWMUIAKALDN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002341; Organic compounds; Benzenoids; Phenol ethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109714.txt b/BAFG/MSBNK-BAFG-CSL2311109714.txt index 74f990d26ab..b8e77296cd9 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109714.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109714.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)OCC(CN)O CH$IUPAC: InChI=1S/C9H13NO2/c10-6-8(11)7-12-9-4-2-1-3-5-9/h1-5,8,11H,6-7,10H2 CH$LINK: CAS 4287-19-8 CH$LINK: INCHIKEY JZEHWMUIAKALDN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002341; Organic compounds; Benzenoids; Phenol ethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109715.txt b/BAFG/MSBNK-BAFG-CSL2311109715.txt index fa0b54d306e..6b0b3db6d36 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109715.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109715.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)OCC(CN)O CH$IUPAC: InChI=1S/C9H13NO2/c10-6-8(11)7-12-9-4-2-1-3-5-9/h1-5,8,11H,6-7,10H2 CH$LINK: CAS 4287-19-8 CH$LINK: INCHIKEY JZEHWMUIAKALDN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002341; Organic compounds; Benzenoids; Phenol ethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109716.txt b/BAFG/MSBNK-BAFG-CSL2311109716.txt index 257b5e61ff7..e7391e062be 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109716.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109716.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)OCC(CN)O CH$IUPAC: InChI=1S/C9H13NO2/c10-6-8(11)7-12-9-4-2-1-3-5-9/h1-5,8,11H,6-7,10H2 CH$LINK: CAS 4287-19-8 CH$LINK: INCHIKEY JZEHWMUIAKALDN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002341; Organic compounds; Benzenoids; Phenol ethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109717.txt b/BAFG/MSBNK-BAFG-CSL2311109717.txt index 44841f01af9..f340e7a9eab 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109717.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109717.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)OCC(CN)O CH$IUPAC: InChI=1S/C9H13NO2/c10-6-8(11)7-12-9-4-2-1-3-5-9/h1-5,8,11H,6-7,10H2 CH$LINK: CAS 4287-19-8 CH$LINK: INCHIKEY JZEHWMUIAKALDN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002341; Organic compounds; Benzenoids; Phenol ethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109718.txt b/BAFG/MSBNK-BAFG-CSL2311109718.txt index b3ab4d2967e..9a802c6dc75 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109718.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109718.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)OCC(CN)O CH$IUPAC: InChI=1S/C9H13NO2/c10-6-8(11)7-12-9-4-2-1-3-5-9/h1-5,8,11H,6-7,10H2 CH$LINK: CAS 4287-19-8 CH$LINK: INCHIKEY JZEHWMUIAKALDN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002341; Organic compounds; Benzenoids; Phenol ethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109719.txt b/BAFG/MSBNK-BAFG-CSL2311109719.txt index 9de43042e80..3620bb8b32c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109719.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109719.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)OCC(CN)O CH$IUPAC: InChI=1S/C9H13NO2/c10-6-8(11)7-12-9-4-2-1-3-5-9/h1-5,8,11H,6-7,10H2 CH$LINK: CAS 4287-19-8 CH$LINK: INCHIKEY JZEHWMUIAKALDN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002341; Organic compounds; Benzenoids; Phenol ethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109720.txt b/BAFG/MSBNK-BAFG-CSL2311109720.txt index 1ad2f5e176b..4cc34ab4bc4 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109720.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109720.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)OCC(CN)O CH$IUPAC: InChI=1S/C9H13NO2/c10-6-8(11)7-12-9-4-2-1-3-5-9/h1-5,8,11H,6-7,10H2 CH$LINK: CAS 4287-19-8 CH$LINK: INCHIKEY JZEHWMUIAKALDN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002341; Organic compounds; Benzenoids; Phenol ethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109721.txt b/BAFG/MSBNK-BAFG-CSL2311109721.txt index 277da330c7c..7b73ef8a060 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109721.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109721.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)OCC(CN)O CH$IUPAC: InChI=1S/C9H13NO2/c10-6-8(11)7-12-9-4-2-1-3-5-9/h1-5,8,11H,6-7,10H2 CH$LINK: CAS 4287-19-8 CH$LINK: INCHIKEY JZEHWMUIAKALDN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002341; Organic compounds; Benzenoids; Phenol ethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109722.txt b/BAFG/MSBNK-BAFG-CSL2311109722.txt index 15c7bae3c6c..a05105e88e0 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109722.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109722.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)OCC(CN)O CH$IUPAC: InChI=1S/C9H13NO2/c10-6-8(11)7-12-9-4-2-1-3-5-9/h1-5,8,11H,6-7,10H2 CH$LINK: CAS 4287-19-8 CH$LINK: INCHIKEY JZEHWMUIAKALDN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002341; Organic compounds; Benzenoids; Phenol ethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109723.txt b/BAFG/MSBNK-BAFG-CSL2311109723.txt index 57428d3e237..c5b4abf8cde 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109723.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109723.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)OCC(CN)O CH$IUPAC: InChI=1S/C9H13NO2/c10-6-8(11)7-12-9-4-2-1-3-5-9/h1-5,8,11H,6-7,10H2 CH$LINK: CAS 4287-19-8 CH$LINK: INCHIKEY JZEHWMUIAKALDN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002341; Organic compounds; Benzenoids; Phenol ethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109724.txt b/BAFG/MSBNK-BAFG-CSL2311109724.txt index b8af3ff6c0c..3371336aec7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109724.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109724.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)OCC(CN)O CH$IUPAC: InChI=1S/C9H13NO2/c10-6-8(11)7-12-9-4-2-1-3-5-9/h1-5,8,11H,6-7,10H2 CH$LINK: CAS 4287-19-8 CH$LINK: INCHIKEY JZEHWMUIAKALDN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002341; Organic compounds; Benzenoids; Phenol ethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109725.txt b/BAFG/MSBNK-BAFG-CSL2311109725.txt index 2184cd5bb2d..3c3a3b154dd 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109725.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109725.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C(C=C1)OCC(CN)O CH$IUPAC: InChI=1S/C9H13NO2/c10-6-8(11)7-12-9-4-2-1-3-5-9/h1-5,8,11H,6-7,10H2 CH$LINK: CAS 4287-19-8 CH$LINK: INCHIKEY JZEHWMUIAKALDN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002341; Organic compounds; Benzenoids; Phenol ethers AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109726.txt b/BAFG/MSBNK-BAFG-CSL2311109726.txt index dab0b33576a..9e265ee2486 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109726.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109726.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C(=O)NC1=CC=C(C=C1)Cl CH$IUPAC: InChI=1S/C9H11ClN2O/c1-12(2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13) CH$LINK: CAS 150-68-5 CH$LINK: INCHIKEY BMLIZLVNXIYGCK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109727.txt b/BAFG/MSBNK-BAFG-CSL2311109727.txt index e304f2f5d6a..388e0d8722d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109727.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109727.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C(=O)NC1=CC=C(C=C1)Cl CH$IUPAC: InChI=1S/C9H11ClN2O/c1-12(2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13) CH$LINK: CAS 150-68-5 CH$LINK: INCHIKEY BMLIZLVNXIYGCK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109728.txt b/BAFG/MSBNK-BAFG-CSL2311109728.txt index a7773ac9eea..e6e14deefb5 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109728.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109728.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C(=O)NC1=CC=C(C=C1)Cl CH$IUPAC: InChI=1S/C9H11ClN2O/c1-12(2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13) CH$LINK: CAS 150-68-5 CH$LINK: INCHIKEY BMLIZLVNXIYGCK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109729.txt b/BAFG/MSBNK-BAFG-CSL2311109729.txt index a75969d55fa..98221997383 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109729.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109729.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C(=O)NC1=CC=C(C=C1)Cl CH$IUPAC: InChI=1S/C9H11ClN2O/c1-12(2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13) CH$LINK: CAS 150-68-5 CH$LINK: INCHIKEY BMLIZLVNXIYGCK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109730.txt b/BAFG/MSBNK-BAFG-CSL2311109730.txt index b2dfc173a4f..88941d5e23d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109730.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109730.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C(=O)NC1=CC=C(C=C1)Cl CH$IUPAC: InChI=1S/C9H11ClN2O/c1-12(2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13) CH$LINK: CAS 150-68-5 CH$LINK: INCHIKEY BMLIZLVNXIYGCK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109731.txt b/BAFG/MSBNK-BAFG-CSL2311109731.txt index a67f7904e04..47fd06ba20d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109731.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109731.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C(=O)NC1=CC=C(C=C1)Cl CH$IUPAC: InChI=1S/C9H11ClN2O/c1-12(2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13) CH$LINK: CAS 150-68-5 CH$LINK: INCHIKEY BMLIZLVNXIYGCK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109732.txt b/BAFG/MSBNK-BAFG-CSL2311109732.txt index baae9dcb104..5366535dd0c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109732.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109732.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C(=O)NC1=CC=C(C=C1)Cl CH$IUPAC: InChI=1S/C9H11ClN2O/c1-12(2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13) CH$LINK: CAS 150-68-5 CH$LINK: INCHIKEY BMLIZLVNXIYGCK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109733.txt b/BAFG/MSBNK-BAFG-CSL2311109733.txt index 1e055d0f1a9..0c1d9805cc9 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109733.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109733.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C(=O)NC1=CC=C(C=C1)Cl CH$IUPAC: InChI=1S/C9H11ClN2O/c1-12(2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13) CH$LINK: CAS 150-68-5 CH$LINK: INCHIKEY BMLIZLVNXIYGCK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109734.txt b/BAFG/MSBNK-BAFG-CSL2311109734.txt index 6c5178b143c..11f9e460abe 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109734.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109734.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C(=O)NC1=CC=C(C=C1)Cl CH$IUPAC: InChI=1S/C9H11ClN2O/c1-12(2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13) CH$LINK: CAS 150-68-5 CH$LINK: INCHIKEY BMLIZLVNXIYGCK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109735.txt b/BAFG/MSBNK-BAFG-CSL2311109735.txt index eea7581ffd9..97232ddf13f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109735.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109735.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C(=O)NC1=CC=C(C=C1)Cl CH$IUPAC: InChI=1S/C9H11ClN2O/c1-12(2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13) CH$LINK: CAS 150-68-5 CH$LINK: INCHIKEY BMLIZLVNXIYGCK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109736.txt b/BAFG/MSBNK-BAFG-CSL2311109736.txt index 37bc9b15d0e..7e6d6882142 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109736.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109736.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C(=O)NC1=CC=C(C=C1)Cl CH$IUPAC: InChI=1S/C9H11ClN2O/c1-12(2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13) CH$LINK: CAS 150-68-5 CH$LINK: INCHIKEY BMLIZLVNXIYGCK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109737.txt b/BAFG/MSBNK-BAFG-CSL2311109737.txt index ff516dc9efd..a634c7ea750 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109737.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109737.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C(=O)NC1=CC=C(C=C1)Cl CH$IUPAC: InChI=1S/C9H11ClN2O/c1-12(2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13) CH$LINK: CAS 150-68-5 CH$LINK: INCHIKEY BMLIZLVNXIYGCK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109738.txt b/BAFG/MSBNK-BAFG-CSL2311109738.txt index ed646b93fc4..ed90f632eef 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109738.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109738.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C(=O)NC1=CC=C(C=C1)Cl CH$IUPAC: InChI=1S/C9H11ClN2O/c1-12(2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13) CH$LINK: CAS 150-68-5 CH$LINK: INCHIKEY BMLIZLVNXIYGCK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109739.txt b/BAFG/MSBNK-BAFG-CSL2311109739.txt index 96b610a27ef..d5e585b8682 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109739.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109739.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C(=O)NC1=CC=C(C=C1)Cl CH$IUPAC: InChI=1S/C9H11ClN2O/c1-12(2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13) CH$LINK: CAS 150-68-5 CH$LINK: INCHIKEY BMLIZLVNXIYGCK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109740.txt b/BAFG/MSBNK-BAFG-CSL2311109740.txt index 2aea1abe07e..8dad507d65b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109740.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109740.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(=C(C(=C1)N2N=C3C=CC(=CC3=N2)Cl)O)C(C)(C)C CH$IUPAC: InChI=1S/C17H18ClN3O/c1-10-7-12(17(2,3)4)16(22)15(8-10)21-19-13-6-5-11(18)9-14(13)20-21/h5-9,22H,1-4H3 CH$LINK: CAS 3896-11-5 CH$LINK: INCHIKEY OCWYEMOEOGEQAN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000099; Organic compounds; Organoheterocyclic compounds; Azoles; Triazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109741.txt b/BAFG/MSBNK-BAFG-CSL2311109741.txt index 8a892920d79..06c9a45b966 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109741.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109741.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(=C(C(=C1)N2N=C3C=CC(=CC3=N2)Cl)O)C(C)(C)C CH$IUPAC: InChI=1S/C17H18ClN3O/c1-10-7-12(17(2,3)4)16(22)15(8-10)21-19-13-6-5-11(18)9-14(13)20-21/h5-9,22H,1-4H3 CH$LINK: CAS 3896-11-5 CH$LINK: INCHIKEY OCWYEMOEOGEQAN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000099; Organic compounds; Organoheterocyclic compounds; Azoles; Triazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109742.txt b/BAFG/MSBNK-BAFG-CSL2311109742.txt index bbeafc24a09..3e71427b40b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109742.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109742.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(=C(C(=C1)N2N=C3C=CC(=CC3=N2)Cl)O)C(C)(C)C CH$IUPAC: InChI=1S/C17H18ClN3O/c1-10-7-12(17(2,3)4)16(22)15(8-10)21-19-13-6-5-11(18)9-14(13)20-21/h5-9,22H,1-4H3 CH$LINK: CAS 3896-11-5 CH$LINK: INCHIKEY OCWYEMOEOGEQAN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000099; Organic compounds; Organoheterocyclic compounds; Azoles; Triazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109743.txt b/BAFG/MSBNK-BAFG-CSL2311109743.txt index 2d4713b0890..b8393f2c5e1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109743.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109743.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(=C(C(=C1)N2N=C3C=CC(=CC3=N2)Cl)O)C(C)(C)C CH$IUPAC: InChI=1S/C17H18ClN3O/c1-10-7-12(17(2,3)4)16(22)15(8-10)21-19-13-6-5-11(18)9-14(13)20-21/h5-9,22H,1-4H3 CH$LINK: CAS 3896-11-5 CH$LINK: INCHIKEY OCWYEMOEOGEQAN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000099; Organic compounds; Organoheterocyclic compounds; Azoles; Triazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109744.txt b/BAFG/MSBNK-BAFG-CSL2311109744.txt index df2981508e0..6445281f064 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109744.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109744.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(=C(C(=C1)N2N=C3C=CC(=CC3=N2)Cl)O)C(C)(C)C CH$IUPAC: InChI=1S/C17H18ClN3O/c1-10-7-12(17(2,3)4)16(22)15(8-10)21-19-13-6-5-11(18)9-14(13)20-21/h5-9,22H,1-4H3 CH$LINK: CAS 3896-11-5 CH$LINK: INCHIKEY OCWYEMOEOGEQAN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000099; Organic compounds; Organoheterocyclic compounds; Azoles; Triazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109745.txt b/BAFG/MSBNK-BAFG-CSL2311109745.txt index df0cc85a398..c2782ca0274 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109745.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109745.txt @@ -15,6 +15,7 @@ CH$SMILES: C1C(OC(S1=O)CO)N2C=C(C(=NC2=O)N)F CH$IUPAC: InChI=1S/C8H10FN3O4S/c9-4-1-12(8(14)11-7(4)10)5-3-17(15)6(2-13)16-5/h1,5-6,13H,2-3H2,(H2,10,11,14) CH$LINK: CAS 152128-77-3 CH$LINK: INCHIKEY DMOMZPWPIDCLMB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003737; Organic compounds; Nucleosides, nucleotides, and analogues; Nucleoside and nucleotide analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109746.txt b/BAFG/MSBNK-BAFG-CSL2311109746.txt index 86c8026d00f..db9e27cf094 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109746.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109746.txt @@ -15,6 +15,7 @@ CH$SMILES: C1C(OC(S1=O)CO)N2C=C(C(=NC2=O)N)F CH$IUPAC: InChI=1S/C8H10FN3O4S/c9-4-1-12(8(14)11-7(4)10)5-3-17(15)6(2-13)16-5/h1,5-6,13H,2-3H2,(H2,10,11,14) CH$LINK: CAS 152128-77-3 CH$LINK: INCHIKEY DMOMZPWPIDCLMB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003737; Organic compounds; Nucleosides, nucleotides, and analogues; Nucleoside and nucleotide analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109747.txt b/BAFG/MSBNK-BAFG-CSL2311109747.txt index f8fa572998a..c18ff020a3b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109747.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109747.txt @@ -15,6 +15,7 @@ CH$SMILES: C1C(OC(S1=O)CO)N2C=C(C(=NC2=O)N)F CH$IUPAC: InChI=1S/C8H10FN3O4S/c9-4-1-12(8(14)11-7(4)10)5-3-17(15)6(2-13)16-5/h1,5-6,13H,2-3H2,(H2,10,11,14) CH$LINK: CAS 152128-77-3 CH$LINK: INCHIKEY DMOMZPWPIDCLMB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003737; Organic compounds; Nucleosides, nucleotides, and analogues; Nucleoside and nucleotide analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109748.txt b/BAFG/MSBNK-BAFG-CSL2311109748.txt index 2ea2db8e678..dc1ad11d84c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109748.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109748.txt @@ -15,6 +15,7 @@ CH$SMILES: C1C(OC(S1=O)CO)N2C=C(C(=NC2=O)N)F CH$IUPAC: InChI=1S/C8H10FN3O4S/c9-4-1-12(8(14)11-7(4)10)5-3-17(15)6(2-13)16-5/h1,5-6,13H,2-3H2,(H2,10,11,14) CH$LINK: CAS 152128-77-3 CH$LINK: INCHIKEY DMOMZPWPIDCLMB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003737; Organic compounds; Nucleosides, nucleotides, and analogues; Nucleoside and nucleotide analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109749.txt b/BAFG/MSBNK-BAFG-CSL2311109749.txt index ef6b94cd91c..ef2688825d8 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109749.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109749.txt @@ -15,6 +15,7 @@ CH$SMILES: C1C(OC(S1=O)CO)N2C=C(C(=NC2=O)N)F CH$IUPAC: InChI=1S/C8H10FN3O4S/c9-4-1-12(8(14)11-7(4)10)5-3-17(15)6(2-13)16-5/h1,5-6,13H,2-3H2,(H2,10,11,14) CH$LINK: CAS 152128-77-3 CH$LINK: INCHIKEY DMOMZPWPIDCLMB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003737; Organic compounds; Nucleosides, nucleotides, and analogues; Nucleoside and nucleotide analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109750.txt b/BAFG/MSBNK-BAFG-CSL2311109750.txt index 3db296e8ce2..7220c3ce012 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109750.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109750.txt @@ -15,6 +15,7 @@ CH$SMILES: C1C(OC(S1=O)CO)N2C=C(C(=NC2=O)N)F CH$IUPAC: InChI=1S/C8H10FN3O4S/c9-4-1-12(8(14)11-7(4)10)5-3-17(15)6(2-13)16-5/h1,5-6,13H,2-3H2,(H2,10,11,14) CH$LINK: CAS 152128-77-3 CH$LINK: INCHIKEY DMOMZPWPIDCLMB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003737; Organic compounds; Nucleosides, nucleotides, and analogues; Nucleoside and nucleotide analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109751.txt b/BAFG/MSBNK-BAFG-CSL2311109751.txt index 7d1cb4ae8bb..298f62f84d0 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109751.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109751.txt @@ -15,6 +15,7 @@ CH$SMILES: C1C(OC(S1=O)CO)N2C=C(C(=NC2=O)N)F CH$IUPAC: InChI=1S/C8H10FN3O4S/c9-4-1-12(8(14)11-7(4)10)5-3-17(15)6(2-13)16-5/h1,5-6,13H,2-3H2,(H2,10,11,14) CH$LINK: CAS 152128-77-3 CH$LINK: INCHIKEY DMOMZPWPIDCLMB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003737; Organic compounds; Nucleosides, nucleotides, and analogues; Nucleoside and nucleotide analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109752.txt b/BAFG/MSBNK-BAFG-CSL2311109752.txt index 7174154102b..ddea62c2030 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109752.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109752.txt @@ -15,6 +15,7 @@ CH$SMILES: C1C(OC(S1=O)CO)N2C=C(C(=NC2=O)N)F CH$IUPAC: InChI=1S/C8H10FN3O4S/c9-4-1-12(8(14)11-7(4)10)5-3-17(15)6(2-13)16-5/h1,5-6,13H,2-3H2,(H2,10,11,14) CH$LINK: CAS 152128-77-3 CH$LINK: INCHIKEY DMOMZPWPIDCLMB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003737; Organic compounds; Nucleosides, nucleotides, and analogues; Nucleoside and nucleotide analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109753.txt b/BAFG/MSBNK-BAFG-CSL2311109753.txt index 6a4df47402f..7e343d63ed0 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109753.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109753.txt @@ -15,6 +15,7 @@ CH$SMILES: C1C(OC(S1=O)CO)N2C=C(C(=NC2=O)N)F CH$IUPAC: InChI=1S/C8H10FN3O4S/c9-4-1-12(8(14)11-7(4)10)5-3-17(15)6(2-13)16-5/h1,5-6,13H,2-3H2,(H2,10,11,14) CH$LINK: CAS 152128-77-3 CH$LINK: INCHIKEY DMOMZPWPIDCLMB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003737; Organic compounds; Nucleosides, nucleotides, and analogues; Nucleoside and nucleotide analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109754.txt b/BAFG/MSBNK-BAFG-CSL2311109754.txt index 0913a796486..d857f873dcc 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109754.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109754.txt @@ -15,6 +15,7 @@ CH$SMILES: C1C(OC(S1=O)CO)N2C=C(C(=NC2=O)N)F CH$IUPAC: InChI=1S/C8H10FN3O4S/c9-4-1-12(8(14)11-7(4)10)5-3-17(15)6(2-13)16-5/h1,5-6,13H,2-3H2,(H2,10,11,14) CH$LINK: CAS 152128-77-3 CH$LINK: INCHIKEY DMOMZPWPIDCLMB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003737; Organic compounds; Nucleosides, nucleotides, and analogues; Nucleoside and nucleotide analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109755.txt b/BAFG/MSBNK-BAFG-CSL2311109755.txt index 1bae3011efe..09823ff0a8d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109755.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109755.txt @@ -15,6 +15,7 @@ CH$SMILES: C1C(OC(S1=O)CO)N2C=C(C(=NC2=O)N)F CH$IUPAC: InChI=1S/C8H10FN3O4S/c9-4-1-12(8(14)11-7(4)10)5-3-17(15)6(2-13)16-5/h1,5-6,13H,2-3H2,(H2,10,11,14) CH$LINK: CAS 152128-77-3 CH$LINK: INCHIKEY DMOMZPWPIDCLMB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003737; Organic compounds; Nucleosides, nucleotides, and analogues; Nucleoside and nucleotide analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109756.txt b/BAFG/MSBNK-BAFG-CSL2311109756.txt index 8ce72d3eda1..aa87fb5db17 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109756.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109756.txt @@ -15,6 +15,7 @@ CH$SMILES: C1C(OC(S1=O)CO)N2C=C(C(=NC2=O)N)F CH$IUPAC: InChI=1S/C8H10FN3O4S/c9-4-1-12(8(14)11-7(4)10)5-3-17(15)6(2-13)16-5/h1,5-6,13H,2-3H2,(H2,10,11,14) CH$LINK: CAS 152128-77-3 CH$LINK: INCHIKEY DMOMZPWPIDCLMB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003737; Organic compounds; Nucleosides, nucleotides, and analogues; Nucleoside and nucleotide analogues AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109757.txt b/BAFG/MSBNK-BAFG-CSL2311109757.txt index 4ed1265d133..1f6dca5b56d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109757.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109757.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CNP(=O)(OC1)N(CCCl)CCCl CH$IUPAC: InChI=1S/C7H15Cl2N2O2P/c8-2-5-11(6-3-9)14(12)10-4-1-7-13-14/h1-7H2,(H,10,12) CH$LINK: CAS 50-18-0 CH$LINK: INCHIKEY CMSMOCZEIVJLDB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000398; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Nitrogen mustard compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109758.txt b/BAFG/MSBNK-BAFG-CSL2311109758.txt index eefb59b5397..016bb6e76af 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109758.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109758.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CNP(=O)(OC1)N(CCCl)CCCl CH$IUPAC: InChI=1S/C7H15Cl2N2O2P/c8-2-5-11(6-3-9)14(12)10-4-1-7-13-14/h1-7H2,(H,10,12) CH$LINK: CAS 50-18-0 CH$LINK: INCHIKEY CMSMOCZEIVJLDB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000398; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Nitrogen mustard compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109759.txt b/BAFG/MSBNK-BAFG-CSL2311109759.txt index 7ef13cf52b0..a537a9b5d38 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109759.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109759.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CNP(=O)(OC1)N(CCCl)CCCl CH$IUPAC: InChI=1S/C7H15Cl2N2O2P/c8-2-5-11(6-3-9)14(12)10-4-1-7-13-14/h1-7H2,(H,10,12) CH$LINK: CAS 50-18-0 CH$LINK: INCHIKEY CMSMOCZEIVJLDB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000398; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Nitrogen mustard compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109760.txt b/BAFG/MSBNK-BAFG-CSL2311109760.txt index 79474976fca..c435870cbd0 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109760.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109760.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CNP(=O)(OC1)N(CCCl)CCCl CH$IUPAC: InChI=1S/C7H15Cl2N2O2P/c8-2-5-11(6-3-9)14(12)10-4-1-7-13-14/h1-7H2,(H,10,12) CH$LINK: CAS 50-18-0 CH$LINK: INCHIKEY CMSMOCZEIVJLDB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000398; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Nitrogen mustard compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109761.txt b/BAFG/MSBNK-BAFG-CSL2311109761.txt index 41c813d1198..fe111fe095b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109761.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109761.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CNP(=O)(OC1)N(CCCl)CCCl CH$IUPAC: InChI=1S/C7H15Cl2N2O2P/c8-2-5-11(6-3-9)14(12)10-4-1-7-13-14/h1-7H2,(H,10,12) CH$LINK: CAS 50-18-0 CH$LINK: INCHIKEY CMSMOCZEIVJLDB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000398; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Nitrogen mustard compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109762.txt b/BAFG/MSBNK-BAFG-CSL2311109762.txt index fc934aab900..82ef3d52fd4 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109762.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109762.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CNP(=O)(OC1)N(CCCl)CCCl CH$IUPAC: InChI=1S/C7H15Cl2N2O2P/c8-2-5-11(6-3-9)14(12)10-4-1-7-13-14/h1-7H2,(H,10,12) CH$LINK: CAS 50-18-0 CH$LINK: INCHIKEY CMSMOCZEIVJLDB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000398; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Nitrogen mustard compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109763.txt b/BAFG/MSBNK-BAFG-CSL2311109763.txt index b65c4e2357d..74105d5f810 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109763.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109763.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CNP(=O)(OC1)N(CCCl)CCCl CH$IUPAC: InChI=1S/C7H15Cl2N2O2P/c8-2-5-11(6-3-9)14(12)10-4-1-7-13-14/h1-7H2,(H,10,12) CH$LINK: CAS 50-18-0 CH$LINK: INCHIKEY CMSMOCZEIVJLDB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000398; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Nitrogen mustard compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109764.txt b/BAFG/MSBNK-BAFG-CSL2311109764.txt index 682bc22d5d7..76cec1aee66 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109764.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109764.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CNP(=O)(OC1)N(CCCl)CCCl CH$IUPAC: InChI=1S/C7H15Cl2N2O2P/c8-2-5-11(6-3-9)14(12)10-4-1-7-13-14/h1-7H2,(H,10,12) CH$LINK: CAS 50-18-0 CH$LINK: INCHIKEY CMSMOCZEIVJLDB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000398; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Nitrogen mustard compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109765.txt b/BAFG/MSBNK-BAFG-CSL2311109765.txt index 9b9b9552abb..2c0c80e548a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109765.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109765.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CNP(=O)(OC1)N(CCCl)CCCl CH$IUPAC: InChI=1S/C7H15Cl2N2O2P/c8-2-5-11(6-3-9)14(12)10-4-1-7-13-14/h1-7H2,(H,10,12) CH$LINK: CAS 50-18-0 CH$LINK: INCHIKEY CMSMOCZEIVJLDB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000398; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Nitrogen mustard compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109766.txt b/BAFG/MSBNK-BAFG-CSL2311109766.txt index 0daf6940449..0daaec5d2d1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109766.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109766.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CNP(=O)(OC1)N(CCCl)CCCl CH$IUPAC: InChI=1S/C7H15Cl2N2O2P/c8-2-5-11(6-3-9)14(12)10-4-1-7-13-14/h1-7H2,(H,10,12) CH$LINK: CAS 50-18-0 CH$LINK: INCHIKEY CMSMOCZEIVJLDB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000398; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Nitrogen mustard compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109767.txt b/BAFG/MSBNK-BAFG-CSL2311109767.txt index 4c4744a2177..819a6ac5965 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109767.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109767.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CNP(=O)(OC1)N(CCCl)CCCl CH$IUPAC: InChI=1S/C7H15Cl2N2O2P/c8-2-5-11(6-3-9)14(12)10-4-1-7-13-14/h1-7H2,(H,10,12) CH$LINK: CAS 50-18-0 CH$LINK: INCHIKEY CMSMOCZEIVJLDB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000398; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Nitrogen mustard compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109768.txt b/BAFG/MSBNK-BAFG-CSL2311109768.txt index ed3f9835f4f..fa91b0b797c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109768.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109768.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CNP(=O)(OC1)N(CCCl)CCCl CH$IUPAC: InChI=1S/C7H15Cl2N2O2P/c8-2-5-11(6-3-9)14(12)10-4-1-7-13-14/h1-7H2,(H,10,12) CH$LINK: CAS 50-18-0 CH$LINK: INCHIKEY CMSMOCZEIVJLDB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000398; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Nitrogen mustard compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109769.txt b/BAFG/MSBNK-BAFG-CSL2311109769.txt index df7b961d7b2..7f8b305245e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109769.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109769.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CNP(=O)(OC1)N(CCCl)CCCl CH$IUPAC: InChI=1S/C7H15Cl2N2O2P/c8-2-5-11(6-3-9)14(12)10-4-1-7-13-14/h1-7H2,(H,10,12) CH$LINK: CAS 50-18-0 CH$LINK: INCHIKEY CMSMOCZEIVJLDB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000398; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Nitrogen mustard compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109770.txt b/BAFG/MSBNK-BAFG-CSL2311109770.txt index c914e5385cd..6db4355ce50 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109770.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109770.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CNP(=O)(OC1)N(CCCl)CCCl CH$IUPAC: InChI=1S/C7H15Cl2N2O2P/c8-2-5-11(6-3-9)14(12)10-4-1-7-13-14/h1-7H2,(H,10,12) CH$LINK: CAS 50-18-0 CH$LINK: INCHIKEY CMSMOCZEIVJLDB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000398; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Nitrogen mustard compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109771.txt b/BAFG/MSBNK-BAFG-CSL2311109771.txt index 9e9e3a01bb2..2d7f28afea9 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109771.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109771.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CNP(=O)(OC1)N(CCCl)CCCl CH$IUPAC: InChI=1S/C7H15Cl2N2O2P/c8-2-5-11(6-3-9)14(12)10-4-1-7-13-14/h1-7H2,(H,10,12) CH$LINK: CAS 50-18-0 CH$LINK: INCHIKEY CMSMOCZEIVJLDB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000398; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Nitrogen mustard compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109772.txt b/BAFG/MSBNK-BAFG-CSL2311109772.txt index df28a768876..c1754085540 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109772.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109772.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CNP(=O)(OC1)N(CCCl)CCCl CH$IUPAC: InChI=1S/C7H15Cl2N2O2P/c8-2-5-11(6-3-9)14(12)10-4-1-7-13-14/h1-7H2,(H,10,12) CH$LINK: CAS 50-18-0 CH$LINK: INCHIKEY CMSMOCZEIVJLDB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000398; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Nitrogen mustard compounds AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109773.txt b/BAFG/MSBNK-BAFG-CSL2311109773.txt index e97ff40fe5a..5623cf5c0d2 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109773.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109773.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=C(C=C(C=C1)CC2=CN=C(N=C2N)N)OC CH$IUPAC: InChI=1S/C13H16N4O2/c1-18-10-4-3-8(6-11(10)19-2)5-9-7-16-13(15)17-12(9)14/h3-4,6-7H,5H2,1-2H3,(H4,14,15,16,17) CH$LINK: CAS 5355-16-8 CH$LINK: INCHIKEY LDBTVAXGKYIFHO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004113; Organic compounds; Benzenoids; Benzene and substituted derivatives; Methoxybenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109774.txt b/BAFG/MSBNK-BAFG-CSL2311109774.txt index af73ea44beb..3ef29905f67 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109774.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109774.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=C(C=C(C=C1)CC2=CN=C(N=C2N)N)OC CH$IUPAC: InChI=1S/C13H16N4O2/c1-18-10-4-3-8(6-11(10)19-2)5-9-7-16-13(15)17-12(9)14/h3-4,6-7H,5H2,1-2H3,(H4,14,15,16,17) CH$LINK: CAS 5355-16-8 CH$LINK: INCHIKEY LDBTVAXGKYIFHO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004113; Organic compounds; Benzenoids; Benzene and substituted derivatives; Methoxybenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109775.txt b/BAFG/MSBNK-BAFG-CSL2311109775.txt index d7ccbec0689..a7fb8e94c41 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109775.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109775.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=C(C=C(C=C1)CC2=CN=C(N=C2N)N)OC CH$IUPAC: InChI=1S/C13H16N4O2/c1-18-10-4-3-8(6-11(10)19-2)5-9-7-16-13(15)17-12(9)14/h3-4,6-7H,5H2,1-2H3,(H4,14,15,16,17) CH$LINK: CAS 5355-16-8 CH$LINK: INCHIKEY LDBTVAXGKYIFHO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004113; Organic compounds; Benzenoids; Benzene and substituted derivatives; Methoxybenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109776.txt b/BAFG/MSBNK-BAFG-CSL2311109776.txt index 509450d1890..dafa13131e2 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109776.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109776.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=C(C=C(C=C1)CC2=CN=C(N=C2N)N)OC CH$IUPAC: InChI=1S/C13H16N4O2/c1-18-10-4-3-8(6-11(10)19-2)5-9-7-16-13(15)17-12(9)14/h3-4,6-7H,5H2,1-2H3,(H4,14,15,16,17) CH$LINK: CAS 5355-16-8 CH$LINK: INCHIKEY LDBTVAXGKYIFHO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004113; Organic compounds; Benzenoids; Benzene and substituted derivatives; Methoxybenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109777.txt b/BAFG/MSBNK-BAFG-CSL2311109777.txt index aecd0a91633..644b31b347b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109777.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109777.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=C(C=C(C=C1)CC2=CN=C(N=C2N)N)OC CH$IUPAC: InChI=1S/C13H16N4O2/c1-18-10-4-3-8(6-11(10)19-2)5-9-7-16-13(15)17-12(9)14/h3-4,6-7H,5H2,1-2H3,(H4,14,15,16,17) CH$LINK: CAS 5355-16-8 CH$LINK: INCHIKEY LDBTVAXGKYIFHO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004113; Organic compounds; Benzenoids; Benzene and substituted derivatives; Methoxybenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109778.txt b/BAFG/MSBNK-BAFG-CSL2311109778.txt index 587ec2ce3f5..50d8af6f466 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109778.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109778.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=C(C=C(C=C1)CC2=CN=C(N=C2N)N)OC CH$IUPAC: InChI=1S/C13H16N4O2/c1-18-10-4-3-8(6-11(10)19-2)5-9-7-16-13(15)17-12(9)14/h3-4,6-7H,5H2,1-2H3,(H4,14,15,16,17) CH$LINK: CAS 5355-16-8 CH$LINK: INCHIKEY LDBTVAXGKYIFHO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004113; Organic compounds; Benzenoids; Benzene and substituted derivatives; Methoxybenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109779.txt b/BAFG/MSBNK-BAFG-CSL2311109779.txt index a637ec96278..de51a3089a0 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109779.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109779.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=C(C=C(C=C1)CC2=CN=C(N=C2N)N)OC CH$IUPAC: InChI=1S/C13H16N4O2/c1-18-10-4-3-8(6-11(10)19-2)5-9-7-16-13(15)17-12(9)14/h3-4,6-7H,5H2,1-2H3,(H4,14,15,16,17) CH$LINK: CAS 5355-16-8 CH$LINK: INCHIKEY LDBTVAXGKYIFHO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004113; Organic compounds; Benzenoids; Benzene and substituted derivatives; Methoxybenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109780.txt b/BAFG/MSBNK-BAFG-CSL2311109780.txt index ac0f3b5644e..7848cf5fe8e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109780.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109780.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=C(C=C(C=C1)CC2=CN=C(N=C2N)N)OC CH$IUPAC: InChI=1S/C13H16N4O2/c1-18-10-4-3-8(6-11(10)19-2)5-9-7-16-13(15)17-12(9)14/h3-4,6-7H,5H2,1-2H3,(H4,14,15,16,17) CH$LINK: CAS 5355-16-8 CH$LINK: INCHIKEY LDBTVAXGKYIFHO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004113; Organic compounds; Benzenoids; Benzene and substituted derivatives; Methoxybenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109781.txt b/BAFG/MSBNK-BAFG-CSL2311109781.txt index dedf8322a8c..4685a6aa18f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109781.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109781.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=C(C=C(C=C1)CC2=CN=C(N=C2N)N)OC CH$IUPAC: InChI=1S/C13H16N4O2/c1-18-10-4-3-8(6-11(10)19-2)5-9-7-16-13(15)17-12(9)14/h3-4,6-7H,5H2,1-2H3,(H4,14,15,16,17) CH$LINK: CAS 5355-16-8 CH$LINK: INCHIKEY LDBTVAXGKYIFHO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004113; Organic compounds; Benzenoids; Benzene and substituted derivatives; Methoxybenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109782.txt b/BAFG/MSBNK-BAFG-CSL2311109782.txt index 8f5584754fe..d8513ca1373 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109782.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109782.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=C(C=C(C=C1)CC2=CN=C(N=C2N)N)OC CH$IUPAC: InChI=1S/C13H16N4O2/c1-18-10-4-3-8(6-11(10)19-2)5-9-7-16-13(15)17-12(9)14/h3-4,6-7H,5H2,1-2H3,(H4,14,15,16,17) CH$LINK: CAS 5355-16-8 CH$LINK: INCHIKEY LDBTVAXGKYIFHO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004113; Organic compounds; Benzenoids; Benzene and substituted derivatives; Methoxybenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109783.txt b/BAFG/MSBNK-BAFG-CSL2311109783.txt index 8cff35cb63f..149e85c25e2 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109783.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109783.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=C(C=C(C=C1)CC2=CN=C(N=C2N)N)OC CH$IUPAC: InChI=1S/C13H16N4O2/c1-18-10-4-3-8(6-11(10)19-2)5-9-7-16-13(15)17-12(9)14/h3-4,6-7H,5H2,1-2H3,(H4,14,15,16,17) CH$LINK: CAS 5355-16-8 CH$LINK: INCHIKEY LDBTVAXGKYIFHO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004113; Organic compounds; Benzenoids; Benzene and substituted derivatives; Methoxybenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109784.txt b/BAFG/MSBNK-BAFG-CSL2311109784.txt index 221e9f337c0..b6de4a4489d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109784.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109784.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=C(C=C(C=C1)CC2=CN=C(N=C2N)N)OC CH$IUPAC: InChI=1S/C13H16N4O2/c1-18-10-4-3-8(6-11(10)19-2)5-9-7-16-13(15)17-12(9)14/h3-4,6-7H,5H2,1-2H3,(H4,14,15,16,17) CH$LINK: CAS 5355-16-8 CH$LINK: INCHIKEY LDBTVAXGKYIFHO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004113; Organic compounds; Benzenoids; Benzene and substituted derivatives; Methoxybenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109785.txt b/BAFG/MSBNK-BAFG-CSL2311109785.txt index 06c2fb3993a..6e07d027e01 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109785.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109785.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=C(C=C(C=C1)CC2=CN=C(N=C2N)N)OC CH$IUPAC: InChI=1S/C13H16N4O2/c1-18-10-4-3-8(6-11(10)19-2)5-9-7-16-13(15)17-12(9)14/h3-4,6-7H,5H2,1-2H3,(H4,14,15,16,17) CH$LINK: CAS 5355-16-8 CH$LINK: INCHIKEY LDBTVAXGKYIFHO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004113; Organic compounds; Benzenoids; Benzene and substituted derivatives; Methoxybenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109786.txt b/BAFG/MSBNK-BAFG-CSL2311109786.txt index 47f0880909b..8ea8c35d831 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109786.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109786.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=C(C=C(C=C1)CC2=CN=C(N=C2N)N)OC CH$IUPAC: InChI=1S/C13H16N4O2/c1-18-10-4-3-8(6-11(10)19-2)5-9-7-16-13(15)17-12(9)14/h3-4,6-7H,5H2,1-2H3,(H4,14,15,16,17) CH$LINK: CAS 5355-16-8 CH$LINK: INCHIKEY LDBTVAXGKYIFHO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004113; Organic compounds; Benzenoids; Benzene and substituted derivatives; Methoxybenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109787.txt b/BAFG/MSBNK-BAFG-CSL2311109787.txt index 796a41eab1f..2b708a22706 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109787.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109787.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=C(C=C(C=C1)CC2=CN=C(N=C2N)N)OC CH$IUPAC: InChI=1S/C13H16N4O2/c1-18-10-4-3-8(6-11(10)19-2)5-9-7-16-13(15)17-12(9)14/h3-4,6-7H,5H2,1-2H3,(H4,14,15,16,17) CH$LINK: CAS 5355-16-8 CH$LINK: INCHIKEY LDBTVAXGKYIFHO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004113; Organic compounds; Benzenoids; Benzene and substituted derivatives; Methoxybenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109788.txt b/BAFG/MSBNK-BAFG-CSL2311109788.txt index 29fdace9b65..e516bcc2668 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109788.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109788.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=C(C=C(C=C1)CC2=CN=C(N=C2N)N)OC CH$IUPAC: InChI=1S/C13H16N4O2/c1-18-10-4-3-8(6-11(10)19-2)5-9-7-16-13(15)17-12(9)14/h3-4,6-7H,5H2,1-2H3,(H4,14,15,16,17) CH$LINK: CAS 5355-16-8 CH$LINK: INCHIKEY LDBTVAXGKYIFHO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004113; Organic compounds; Benzenoids; Benzene and substituted derivatives; Methoxybenzenes AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109789.txt b/BAFG/MSBNK-BAFG-CSL2311109789.txt index 494be72e6b9..d2673b0cd79 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109789.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109789.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C(=O)NC1=CC=C(C=C1)Cl)OC CH$IUPAC: InChI=1S/C9H11ClN2O2/c1-12(14-2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13) CH$LINK: CAS 1746-81-2 CH$LINK: INCHIKEY LKJPSUCKSLORMF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109790.txt b/BAFG/MSBNK-BAFG-CSL2311109790.txt index de92bbb8db1..aac9d2aa38a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109790.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109790.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C(=O)NC1=CC=C(C=C1)Cl)OC CH$IUPAC: InChI=1S/C9H11ClN2O2/c1-12(14-2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13) CH$LINK: CAS 1746-81-2 CH$LINK: INCHIKEY LKJPSUCKSLORMF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109791.txt b/BAFG/MSBNK-BAFG-CSL2311109791.txt index 0dfad9ab9ea..6a67160221a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109791.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109791.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C(=O)NC1=CC=C(C=C1)Cl)OC CH$IUPAC: InChI=1S/C9H11ClN2O2/c1-12(14-2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13) CH$LINK: CAS 1746-81-2 CH$LINK: INCHIKEY LKJPSUCKSLORMF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109792.txt b/BAFG/MSBNK-BAFG-CSL2311109792.txt index 00582aec2b8..80e659ab206 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109792.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109792.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C(=O)NC1=CC=C(C=C1)Cl)OC CH$IUPAC: InChI=1S/C9H11ClN2O2/c1-12(14-2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13) CH$LINK: CAS 1746-81-2 CH$LINK: INCHIKEY LKJPSUCKSLORMF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109793.txt b/BAFG/MSBNK-BAFG-CSL2311109793.txt index 86b851a0607..9aa0924b6d0 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109793.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109793.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C(=O)NC1=CC=C(C=C1)Cl)OC CH$IUPAC: InChI=1S/C9H11ClN2O2/c1-12(14-2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13) CH$LINK: CAS 1746-81-2 CH$LINK: INCHIKEY LKJPSUCKSLORMF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109794.txt b/BAFG/MSBNK-BAFG-CSL2311109794.txt index c468926a37c..5674af4cfeb 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109794.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109794.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C(=O)NC1=CC=C(C=C1)Cl)OC CH$IUPAC: InChI=1S/C9H11ClN2O2/c1-12(14-2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13) CH$LINK: CAS 1746-81-2 CH$LINK: INCHIKEY LKJPSUCKSLORMF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109795.txt b/BAFG/MSBNK-BAFG-CSL2311109795.txt index 9ae42e3e2f4..55f8b3286ec 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109795.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109795.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C(=O)NC1=CC=C(C=C1)Cl)OC CH$IUPAC: InChI=1S/C9H11ClN2O2/c1-12(14-2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13) CH$LINK: CAS 1746-81-2 CH$LINK: INCHIKEY LKJPSUCKSLORMF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109796.txt b/BAFG/MSBNK-BAFG-CSL2311109796.txt index c3330256976..acb5a0dcd56 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109796.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109796.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C(=O)NC1=CC=C(C=C1)Cl)OC CH$IUPAC: InChI=1S/C9H11ClN2O2/c1-12(14-2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13) CH$LINK: CAS 1746-81-2 CH$LINK: INCHIKEY LKJPSUCKSLORMF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109797.txt b/BAFG/MSBNK-BAFG-CSL2311109797.txt index aebfeee281e..6c0a9ed86d3 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109797.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109797.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C(=O)NC1=CC=C(C=C1)Cl)OC CH$IUPAC: InChI=1S/C9H11ClN2O2/c1-12(14-2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13) CH$LINK: CAS 1746-81-2 CH$LINK: INCHIKEY LKJPSUCKSLORMF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109798.txt b/BAFG/MSBNK-BAFG-CSL2311109798.txt index f696f9afc29..b7bf1d06e73 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109798.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109798.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C(=O)NC1=CC=C(C=C1)Cl)OC CH$IUPAC: InChI=1S/C9H11ClN2O2/c1-12(14-2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13) CH$LINK: CAS 1746-81-2 CH$LINK: INCHIKEY LKJPSUCKSLORMF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109799.txt b/BAFG/MSBNK-BAFG-CSL2311109799.txt index b85c0bbc891..b304c3ab918 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109799.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109799.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C(=O)NC1=CC=C(C=C1)Cl)OC CH$IUPAC: InChI=1S/C9H11ClN2O2/c1-12(14-2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13) CH$LINK: CAS 1746-81-2 CH$LINK: INCHIKEY LKJPSUCKSLORMF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109800.txt b/BAFG/MSBNK-BAFG-CSL2311109800.txt index 2cd4b415246..655820abeb1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109800.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109800.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C(=O)NC1=CC=C(C=C1)Cl)OC CH$IUPAC: InChI=1S/C9H11ClN2O2/c1-12(14-2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13) CH$LINK: CAS 1746-81-2 CH$LINK: INCHIKEY LKJPSUCKSLORMF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109801.txt b/BAFG/MSBNK-BAFG-CSL2311109801.txt index 69b173a2a4d..e7c9f0fa6d3 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109801.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109801.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C(=O)NC1=CC=C(C=C1)Cl)OC CH$IUPAC: InChI=1S/C9H11ClN2O2/c1-12(14-2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13) CH$LINK: CAS 1746-81-2 CH$LINK: INCHIKEY LKJPSUCKSLORMF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001935; Organic compounds; Benzenoids; Benzene and substituted derivatives; N-phenylureas AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109802.txt b/BAFG/MSBNK-BAFG-CSL2311109802.txt index 5b1e8619397..bf37823a564 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109802.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109802.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(=NC(=N1)NS(=O)(=O)C2=CC=C(C=C2)N)C CH$IUPAC: InChI=1S/C12H14N4O2S/c1-8-7-9(2)15-12(14-8)16-19(17,18)11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3,(H,14,15,16) CH$LINK: CAS 57-68-1 CH$LINK: INCHIKEY ASWVTGNCAZCNNR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109803.txt b/BAFG/MSBNK-BAFG-CSL2311109803.txt index 829b29a0062..e21e115d972 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109803.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109803.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(=NC(=N1)NS(=O)(=O)C2=CC=C(C=C2)N)C CH$IUPAC: InChI=1S/C12H14N4O2S/c1-8-7-9(2)15-12(14-8)16-19(17,18)11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3,(H,14,15,16) CH$LINK: CAS 57-68-1 CH$LINK: INCHIKEY ASWVTGNCAZCNNR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109804.txt b/BAFG/MSBNK-BAFG-CSL2311109804.txt index 102a4d13563..12df4b16567 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109804.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109804.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(=NC(=N1)NS(=O)(=O)C2=CC=C(C=C2)N)C CH$IUPAC: InChI=1S/C12H14N4O2S/c1-8-7-9(2)15-12(14-8)16-19(17,18)11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3,(H,14,15,16) CH$LINK: CAS 57-68-1 CH$LINK: INCHIKEY ASWVTGNCAZCNNR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109805.txt b/BAFG/MSBNK-BAFG-CSL2311109805.txt index 3c75c20f390..62e22f9abc0 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109805.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109805.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(=NC(=N1)NS(=O)(=O)C2=CC=C(C=C2)N)C CH$IUPAC: InChI=1S/C12H14N4O2S/c1-8-7-9(2)15-12(14-8)16-19(17,18)11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3,(H,14,15,16) CH$LINK: CAS 57-68-1 CH$LINK: INCHIKEY ASWVTGNCAZCNNR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109806.txt b/BAFG/MSBNK-BAFG-CSL2311109806.txt index 2cc4c181e5c..6b001067aea 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109806.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109806.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(=NC(=N1)NS(=O)(=O)C2=CC=C(C=C2)N)C CH$IUPAC: InChI=1S/C12H14N4O2S/c1-8-7-9(2)15-12(14-8)16-19(17,18)11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3,(H,14,15,16) CH$LINK: CAS 57-68-1 CH$LINK: INCHIKEY ASWVTGNCAZCNNR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109807.txt b/BAFG/MSBNK-BAFG-CSL2311109807.txt index da888e047d8..2c5731bac20 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109807.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109807.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(=NC(=N1)NS(=O)(=O)C2=CC=C(C=C2)N)C CH$IUPAC: InChI=1S/C12H14N4O2S/c1-8-7-9(2)15-12(14-8)16-19(17,18)11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3,(H,14,15,16) CH$LINK: CAS 57-68-1 CH$LINK: INCHIKEY ASWVTGNCAZCNNR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109808.txt b/BAFG/MSBNK-BAFG-CSL2311109808.txt index 2bd899f2f36..fb4b2062e2a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109808.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109808.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(=NC(=N1)NS(=O)(=O)C2=CC=C(C=C2)N)C CH$IUPAC: InChI=1S/C12H14N4O2S/c1-8-7-9(2)15-12(14-8)16-19(17,18)11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3,(H,14,15,16) CH$LINK: CAS 57-68-1 CH$LINK: INCHIKEY ASWVTGNCAZCNNR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109809.txt b/BAFG/MSBNK-BAFG-CSL2311109809.txt index 0752fbc0721..aca6250b30f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109809.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109809.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(=NC(=N1)NS(=O)(=O)C2=CC=C(C=C2)N)C CH$IUPAC: InChI=1S/C12H14N4O2S/c1-8-7-9(2)15-12(14-8)16-19(17,18)11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3,(H,14,15,16) CH$LINK: CAS 57-68-1 CH$LINK: INCHIKEY ASWVTGNCAZCNNR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109810.txt b/BAFG/MSBNK-BAFG-CSL2311109810.txt index 09e3cbe16b6..886ce9ac7da 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109810.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109810.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(=NC(=N1)NS(=O)(=O)C2=CC=C(C=C2)N)C CH$IUPAC: InChI=1S/C12H14N4O2S/c1-8-7-9(2)15-12(14-8)16-19(17,18)11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3,(H,14,15,16) CH$LINK: CAS 57-68-1 CH$LINK: INCHIKEY ASWVTGNCAZCNNR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109811.txt b/BAFG/MSBNK-BAFG-CSL2311109811.txt index 9353969603d..09908d4a222 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109811.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109811.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(=NC(=N1)NS(=O)(=O)C2=CC=C(C=C2)N)C CH$IUPAC: InChI=1S/C12H14N4O2S/c1-8-7-9(2)15-12(14-8)16-19(17,18)11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3,(H,14,15,16) CH$LINK: CAS 57-68-1 CH$LINK: INCHIKEY ASWVTGNCAZCNNR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109812.txt b/BAFG/MSBNK-BAFG-CSL2311109812.txt index d9ba626bc3f..6518ca8cd34 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109812.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109812.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(=NC(=N1)NS(=O)(=O)C2=CC=C(C=C2)N)C CH$IUPAC: InChI=1S/C12H14N4O2S/c1-8-7-9(2)15-12(14-8)16-19(17,18)11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3,(H,14,15,16) CH$LINK: CAS 57-68-1 CH$LINK: INCHIKEY ASWVTGNCAZCNNR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109813.txt b/BAFG/MSBNK-BAFG-CSL2311109813.txt index f05487f6b7c..cb42f22d89a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109813.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109813.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(=NC(=N1)NS(=O)(=O)C2=CC=C(C=C2)N)C CH$IUPAC: InChI=1S/C12H14N4O2S/c1-8-7-9(2)15-12(14-8)16-19(17,18)11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3,(H,14,15,16) CH$LINK: CAS 57-68-1 CH$LINK: INCHIKEY ASWVTGNCAZCNNR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109814.txt b/BAFG/MSBNK-BAFG-CSL2311109814.txt index 72d23833c88..a72cb0ffc68 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109814.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109814.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(=NC(=N1)NS(=O)(=O)C2=CC=C(C=C2)N)C CH$IUPAC: InChI=1S/C12H14N4O2S/c1-8-7-9(2)15-12(14-8)16-19(17,18)11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3,(H,14,15,16) CH$LINK: CAS 57-68-1 CH$LINK: INCHIKEY ASWVTGNCAZCNNR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109815.txt b/BAFG/MSBNK-BAFG-CSL2311109815.txt index 157f829f332..949bbb4e144 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109815.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109815.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(=NC(=N1)NS(=O)(=O)C2=CC=C(C=C2)N)C CH$IUPAC: InChI=1S/C12H14N4O2S/c1-8-7-9(2)15-12(14-8)16-19(17,18)11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3,(H,14,15,16) CH$LINK: CAS 57-68-1 CH$LINK: INCHIKEY ASWVTGNCAZCNNR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109816.txt b/BAFG/MSBNK-BAFG-CSL2311109816.txt index 85f703ef98d..e066c0868fe 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109816.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109816.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(=NC(=N1)NS(=O)(=O)C2=CC=C(C=C2)N)C CH$IUPAC: InChI=1S/C12H14N4O2S/c1-8-7-9(2)15-12(14-8)16-19(17,18)11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3,(H,14,15,16) CH$LINK: CAS 57-68-1 CH$LINK: INCHIKEY ASWVTGNCAZCNNR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109817.txt b/BAFG/MSBNK-BAFG-CSL2311109817.txt index b6976b2ea14..72900d7ab4a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109817.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109817.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC(=NC(=N1)NS(=O)(=O)C2=CC=C(C=C2)N)C CH$IUPAC: InChI=1S/C12H14N4O2S/c1-8-7-9(2)15-12(14-8)16-19(17,18)11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3,(H,14,15,16) CH$LINK: CAS 57-68-1 CH$LINK: INCHIKEY ASWVTGNCAZCNNR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000031; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonamides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109818.txt b/BAFG/MSBNK-BAFG-CSL2311109818.txt index 6fdd9633ce4..8ae99aaf737 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109818.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109818.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C1=CC=C(C=C1)C=O CH$IUPAC: InChI=1S/C9H11NO/c1-10(2)9-5-3-8(7-11)4-6-9/h3-7H,1-2H3 CH$LINK: CAS 100-10-7 CH$LINK: INCHIKEY BGNGWHSBYQYVRX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000321; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoyl derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109819.txt b/BAFG/MSBNK-BAFG-CSL2311109819.txt index 0c9beb73a4d..6935f1f4c44 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109819.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109819.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C1=CC=C(C=C1)C=O CH$IUPAC: InChI=1S/C9H11NO/c1-10(2)9-5-3-8(7-11)4-6-9/h3-7H,1-2H3 CH$LINK: CAS 100-10-7 CH$LINK: INCHIKEY BGNGWHSBYQYVRX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000321; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoyl derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109820.txt b/BAFG/MSBNK-BAFG-CSL2311109820.txt index ac4fbdb3288..25c131a4089 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109820.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109820.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C1=CC=C(C=C1)C=O CH$IUPAC: InChI=1S/C9H11NO/c1-10(2)9-5-3-8(7-11)4-6-9/h3-7H,1-2H3 CH$LINK: CAS 100-10-7 CH$LINK: INCHIKEY BGNGWHSBYQYVRX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000321; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoyl derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109821.txt b/BAFG/MSBNK-BAFG-CSL2311109821.txt index 2d6d2b64870..5159a635d29 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109821.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109821.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C1=CC=C(C=C1)C=O CH$IUPAC: InChI=1S/C9H11NO/c1-10(2)9-5-3-8(7-11)4-6-9/h3-7H,1-2H3 CH$LINK: CAS 100-10-7 CH$LINK: INCHIKEY BGNGWHSBYQYVRX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000321; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoyl derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109822.txt b/BAFG/MSBNK-BAFG-CSL2311109822.txt index 7a6ceb50983..d20b339937b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109822.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109822.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C1=CC=C(C=C1)C=O CH$IUPAC: InChI=1S/C9H11NO/c1-10(2)9-5-3-8(7-11)4-6-9/h3-7H,1-2H3 CH$LINK: CAS 100-10-7 CH$LINK: INCHIKEY BGNGWHSBYQYVRX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000321; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoyl derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109823.txt b/BAFG/MSBNK-BAFG-CSL2311109823.txt index 26c20f7e425..a91b867a717 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109823.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109823.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C1=CC=C(C=C1)C=O CH$IUPAC: InChI=1S/C9H11NO/c1-10(2)9-5-3-8(7-11)4-6-9/h3-7H,1-2H3 CH$LINK: CAS 100-10-7 CH$LINK: INCHIKEY BGNGWHSBYQYVRX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000321; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoyl derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109824.txt b/BAFG/MSBNK-BAFG-CSL2311109824.txt index 0dad3667620..d952e822e22 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109824.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109824.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C1=CC=C(C=C1)C=O CH$IUPAC: InChI=1S/C9H11NO/c1-10(2)9-5-3-8(7-11)4-6-9/h3-7H,1-2H3 CH$LINK: CAS 100-10-7 CH$LINK: INCHIKEY BGNGWHSBYQYVRX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000321; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoyl derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109825.txt b/BAFG/MSBNK-BAFG-CSL2311109825.txt index 0f6a1a38aae..72d0daf87c3 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109825.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109825.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C1=CC=C(C=C1)C=O CH$IUPAC: InChI=1S/C9H11NO/c1-10(2)9-5-3-8(7-11)4-6-9/h3-7H,1-2H3 CH$LINK: CAS 100-10-7 CH$LINK: INCHIKEY BGNGWHSBYQYVRX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000321; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoyl derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109826.txt b/BAFG/MSBNK-BAFG-CSL2311109826.txt index c8c9813ea3b..be6f6b1ad31 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109826.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109826.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C1=CC=C(C=C1)C=O CH$IUPAC: InChI=1S/C9H11NO/c1-10(2)9-5-3-8(7-11)4-6-9/h3-7H,1-2H3 CH$LINK: CAS 100-10-7 CH$LINK: INCHIKEY BGNGWHSBYQYVRX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000321; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoyl derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109827.txt b/BAFG/MSBNK-BAFG-CSL2311109827.txt index 1749fadab2f..127652b6f98 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109827.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109827.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C1=CC=C(C=C1)C=O CH$IUPAC: InChI=1S/C9H11NO/c1-10(2)9-5-3-8(7-11)4-6-9/h3-7H,1-2H3 CH$LINK: CAS 100-10-7 CH$LINK: INCHIKEY BGNGWHSBYQYVRX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000321; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoyl derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109828.txt b/BAFG/MSBNK-BAFG-CSL2311109828.txt index 6329f90ef91..a7823dd149c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109828.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109828.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C1=CC=C(C=C1)C=O CH$IUPAC: InChI=1S/C9H11NO/c1-10(2)9-5-3-8(7-11)4-6-9/h3-7H,1-2H3 CH$LINK: CAS 100-10-7 CH$LINK: INCHIKEY BGNGWHSBYQYVRX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000321; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoyl derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109829.txt b/BAFG/MSBNK-BAFG-CSL2311109829.txt index e67c5706e2f..fc92af5f1d8 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109829.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109829.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C1=CC=C(C=C1)C=O CH$IUPAC: InChI=1S/C9H11NO/c1-10(2)9-5-3-8(7-11)4-6-9/h3-7H,1-2H3 CH$LINK: CAS 100-10-7 CH$LINK: INCHIKEY BGNGWHSBYQYVRX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000321; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoyl derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109830.txt b/BAFG/MSBNK-BAFG-CSL2311109830.txt index 7743a2f15a3..7989888292a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109830.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109830.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C1=CC=C(C=C1)C=O CH$IUPAC: InChI=1S/C9H11NO/c1-10(2)9-5-3-8(7-11)4-6-9/h3-7H,1-2H3 CH$LINK: CAS 100-10-7 CH$LINK: INCHIKEY BGNGWHSBYQYVRX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000321; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoyl derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109831.txt b/BAFG/MSBNK-BAFG-CSL2311109831.txt index a1bd9690e4f..122e772979f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109831.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109831.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C1=CC=C(C=C1)C=O CH$IUPAC: InChI=1S/C9H11NO/c1-10(2)9-5-3-8(7-11)4-6-9/h3-7H,1-2H3 CH$LINK: CAS 100-10-7 CH$LINK: INCHIKEY BGNGWHSBYQYVRX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000321; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoyl derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109832.txt b/BAFG/MSBNK-BAFG-CSL2311109832.txt index 71531b75ff4..ac10a0a7476 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109832.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109832.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C1=CC=C(C=C1)C=O CH$IUPAC: InChI=1S/C9H11NO/c1-10(2)9-5-3-8(7-11)4-6-9/h3-7H,1-2H3 CH$LINK: CAS 100-10-7 CH$LINK: INCHIKEY BGNGWHSBYQYVRX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000321; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoyl derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109833.txt b/BAFG/MSBNK-BAFG-CSL2311109833.txt index 51b0651d15f..bea6250a4e5 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109833.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109833.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)C1=CC=C(C=C1)C=O CH$IUPAC: InChI=1S/C9H11NO/c1-10(2)9-5-3-8(7-11)4-6-9/h3-7H,1-2H3 CH$LINK: CAS 100-10-7 CH$LINK: INCHIKEY BGNGWHSBYQYVRX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000321; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoyl derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109834.txt b/BAFG/MSBNK-BAFG-CSL2311109834.txt index 27f86a72ca4..03fceec572b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109834.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109834.txt @@ -15,6 +15,7 @@ CH$SMILES: C1C(=O)NC(=O)N1N=CC2=CC=C(O2)[N+](=O)[O-] CH$IUPAC: InChI=1S/C8H6N4O5/c13-6-4-11(8(14)10-6)9-3-5-1-2-7(17-5)12(15)16/h1-3H,4H2,(H,10,13,14) CH$LINK: CAS 67-20-9 CH$LINK: INCHIKEY NXFQHRVNIOXGAQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000250; Organic compounds; Organoheterocyclic compounds; Azolidines; Imidazolidines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109835.txt b/BAFG/MSBNK-BAFG-CSL2311109835.txt index 8c36e40334b..2124b6161b0 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109835.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109835.txt @@ -15,6 +15,7 @@ CH$SMILES: C1C(=O)NC(=O)N1N=CC2=CC=C(O2)[N+](=O)[O-] CH$IUPAC: InChI=1S/C8H6N4O5/c13-6-4-11(8(14)10-6)9-3-5-1-2-7(17-5)12(15)16/h1-3H,4H2,(H,10,13,14) CH$LINK: CAS 67-20-9 CH$LINK: INCHIKEY NXFQHRVNIOXGAQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000250; Organic compounds; Organoheterocyclic compounds; Azolidines; Imidazolidines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109836.txt b/BAFG/MSBNK-BAFG-CSL2311109836.txt index 4e33aa495d2..783549d5498 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109836.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109836.txt @@ -15,6 +15,7 @@ CH$SMILES: C1C(=O)NC(=O)N1N=CC2=CC=C(O2)[N+](=O)[O-] CH$IUPAC: InChI=1S/C8H6N4O5/c13-6-4-11(8(14)10-6)9-3-5-1-2-7(17-5)12(15)16/h1-3H,4H2,(H,10,13,14) CH$LINK: CAS 67-20-9 CH$LINK: INCHIKEY NXFQHRVNIOXGAQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000250; Organic compounds; Organoheterocyclic compounds; Azolidines; Imidazolidines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109837.txt b/BAFG/MSBNK-BAFG-CSL2311109837.txt index 290bb719a0b..c9d3ae24d6a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109837.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109837.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)CC1=CC=CC=C1 CH$IUPAC: InChI=1S/C9H13N/c1-10(2)8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3 CH$LINK: CAS 103-83-3 CH$LINK: INCHIKEY XXBDWLFCJWSEKW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109838.txt b/BAFG/MSBNK-BAFG-CSL2311109838.txt index 39f36a940d6..231360fa00e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109838.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109838.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)CC1=CC=CC=C1 CH$IUPAC: InChI=1S/C9H13N/c1-10(2)8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3 CH$LINK: CAS 103-83-3 CH$LINK: INCHIKEY XXBDWLFCJWSEKW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109839.txt b/BAFG/MSBNK-BAFG-CSL2311109839.txt index 1a13f3cd902..50c62ceb7e9 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109839.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109839.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)CC1=CC=CC=C1 CH$IUPAC: InChI=1S/C9H13N/c1-10(2)8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3 CH$LINK: CAS 103-83-3 CH$LINK: INCHIKEY XXBDWLFCJWSEKW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109840.txt b/BAFG/MSBNK-BAFG-CSL2311109840.txt index 76299fc5e78..3dc571d672d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109840.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109840.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)CC1=CC=CC=C1 CH$IUPAC: InChI=1S/C9H13N/c1-10(2)8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3 CH$LINK: CAS 103-83-3 CH$LINK: INCHIKEY XXBDWLFCJWSEKW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109841.txt b/BAFG/MSBNK-BAFG-CSL2311109841.txt index 9375035d94b..5d6a2de2a2c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109841.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109841.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)CC1=CC=CC=C1 CH$IUPAC: InChI=1S/C9H13N/c1-10(2)8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3 CH$LINK: CAS 103-83-3 CH$LINK: INCHIKEY XXBDWLFCJWSEKW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109842.txt b/BAFG/MSBNK-BAFG-CSL2311109842.txt index f86e06bb26f..991f27c4e7c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109842.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109842.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)CC1=CC=CC=C1 CH$IUPAC: InChI=1S/C9H13N/c1-10(2)8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3 CH$LINK: CAS 103-83-3 CH$LINK: INCHIKEY XXBDWLFCJWSEKW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109843.txt b/BAFG/MSBNK-BAFG-CSL2311109843.txt index e779db9756a..dc9ace31616 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109843.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109843.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)CC1=CC=CC=C1 CH$IUPAC: InChI=1S/C9H13N/c1-10(2)8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3 CH$LINK: CAS 103-83-3 CH$LINK: INCHIKEY XXBDWLFCJWSEKW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109844.txt b/BAFG/MSBNK-BAFG-CSL2311109844.txt index 028915ea055..4886c44ec6d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109844.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109844.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)CC1=CC=CC=C1 CH$IUPAC: InChI=1S/C9H13N/c1-10(2)8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3 CH$LINK: CAS 103-83-3 CH$LINK: INCHIKEY XXBDWLFCJWSEKW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109845.txt b/BAFG/MSBNK-BAFG-CSL2311109845.txt index 3f41d046729..7e4e07b9ca3 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109845.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109845.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)CC1=CC=CC=C1 CH$IUPAC: InChI=1S/C9H13N/c1-10(2)8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3 CH$LINK: CAS 103-83-3 CH$LINK: INCHIKEY XXBDWLFCJWSEKW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109846.txt b/BAFG/MSBNK-BAFG-CSL2311109846.txt index ac3518f12d1..18a4447d403 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109846.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109846.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)CC1=CC=CC=C1 CH$IUPAC: InChI=1S/C9H13N/c1-10(2)8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3 CH$LINK: CAS 103-83-3 CH$LINK: INCHIKEY XXBDWLFCJWSEKW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109847.txt b/BAFG/MSBNK-BAFG-CSL2311109847.txt index 475649f00df..b4c2ff3abd6 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109847.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109847.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)CC1=CC=CC=C1 CH$IUPAC: InChI=1S/C9H13N/c1-10(2)8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3 CH$LINK: CAS 103-83-3 CH$LINK: INCHIKEY XXBDWLFCJWSEKW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109848.txt b/BAFG/MSBNK-BAFG-CSL2311109848.txt index 591c146d94c..138f99e7947 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109848.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109848.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)CC1=CC=CC=C1 CH$IUPAC: InChI=1S/C9H13N/c1-10(2)8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3 CH$LINK: CAS 103-83-3 CH$LINK: INCHIKEY XXBDWLFCJWSEKW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109849.txt b/BAFG/MSBNK-BAFG-CSL2311109849.txt index 1eca2a4ea7d..af24914caaf 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109849.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109849.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)CC1=CC=CC=C1 CH$IUPAC: InChI=1S/C9H13N/c1-10(2)8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3 CH$LINK: CAS 103-83-3 CH$LINK: INCHIKEY XXBDWLFCJWSEKW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109850.txt b/BAFG/MSBNK-BAFG-CSL2311109850.txt index 45d1da9d896..878b95dbb0a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109850.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109850.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)CC1=CC=CC=C1 CH$IUPAC: InChI=1S/C9H13N/c1-10(2)8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3 CH$LINK: CAS 103-83-3 CH$LINK: INCHIKEY XXBDWLFCJWSEKW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109851.txt b/BAFG/MSBNK-BAFG-CSL2311109851.txt index 01d3965b7cb..3f151951815 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109851.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109851.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)CC1=CC=CC=C1 CH$IUPAC: InChI=1S/C9H13N/c1-10(2)8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3 CH$LINK: CAS 103-83-3 CH$LINK: INCHIKEY XXBDWLFCJWSEKW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109852.txt b/BAFG/MSBNK-BAFG-CSL2311109852.txt index 16b1b62b693..363fd807147 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109852.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109852.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)CC1=CC=CC=C1 CH$IUPAC: InChI=1S/C9H13N/c1-10(2)8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3 CH$LINK: CAS 103-83-3 CH$LINK: INCHIKEY XXBDWLFCJWSEKW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109853.txt b/BAFG/MSBNK-BAFG-CSL2311109853.txt index af233139295..af29236f713 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109853.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109853.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CN=C(N1)C2=CC=CC=C2 CH$IUPAC: InChI=1S/C9H10N2/c1-2-4-8(5-3-1)9-10-6-7-11-9/h1-5H,6-7H2,(H,10,11) CH$LINK: CAS 936-49-2 CH$LINK: INCHIKEY BKCCAYLNRIRKDJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109854.txt b/BAFG/MSBNK-BAFG-CSL2311109854.txt index 9685371fc60..e1071b169db 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109854.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109854.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CN=C(N1)C2=CC=CC=C2 CH$IUPAC: InChI=1S/C9H10N2/c1-2-4-8(5-3-1)9-10-6-7-11-9/h1-5H,6-7H2,(H,10,11) CH$LINK: CAS 936-49-2 CH$LINK: INCHIKEY BKCCAYLNRIRKDJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109855.txt b/BAFG/MSBNK-BAFG-CSL2311109855.txt index 0e814188219..c4de938dec2 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109855.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109855.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CN=C(N1)C2=CC=CC=C2 CH$IUPAC: InChI=1S/C9H10N2/c1-2-4-8(5-3-1)9-10-6-7-11-9/h1-5H,6-7H2,(H,10,11) CH$LINK: CAS 936-49-2 CH$LINK: INCHIKEY BKCCAYLNRIRKDJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109856.txt b/BAFG/MSBNK-BAFG-CSL2311109856.txt index b67c0a8f86d..747fe88f185 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109856.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109856.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CN=C(N1)C2=CC=CC=C2 CH$IUPAC: InChI=1S/C9H10N2/c1-2-4-8(5-3-1)9-10-6-7-11-9/h1-5H,6-7H2,(H,10,11) CH$LINK: CAS 936-49-2 CH$LINK: INCHIKEY BKCCAYLNRIRKDJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109857.txt b/BAFG/MSBNK-BAFG-CSL2311109857.txt index dc7eec71b8a..cda16fff8ac 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109857.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109857.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CN=C(N1)C2=CC=CC=C2 CH$IUPAC: InChI=1S/C9H10N2/c1-2-4-8(5-3-1)9-10-6-7-11-9/h1-5H,6-7H2,(H,10,11) CH$LINK: CAS 936-49-2 CH$LINK: INCHIKEY BKCCAYLNRIRKDJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109858.txt b/BAFG/MSBNK-BAFG-CSL2311109858.txt index 5af94924f9f..e75a87c967d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109858.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109858.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CN=C(N1)C2=CC=CC=C2 CH$IUPAC: InChI=1S/C9H10N2/c1-2-4-8(5-3-1)9-10-6-7-11-9/h1-5H,6-7H2,(H,10,11) CH$LINK: CAS 936-49-2 CH$LINK: INCHIKEY BKCCAYLNRIRKDJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109859.txt b/BAFG/MSBNK-BAFG-CSL2311109859.txt index 2670aceb926..e6328a9c1da 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109859.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109859.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CN=C(N1)C2=CC=CC=C2 CH$IUPAC: InChI=1S/C9H10N2/c1-2-4-8(5-3-1)9-10-6-7-11-9/h1-5H,6-7H2,(H,10,11) CH$LINK: CAS 936-49-2 CH$LINK: INCHIKEY BKCCAYLNRIRKDJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109860.txt b/BAFG/MSBNK-BAFG-CSL2311109860.txt index 47996f30282..0e3a26d7c01 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109860.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109860.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CN=C(N1)C2=CC=CC=C2 CH$IUPAC: InChI=1S/C9H10N2/c1-2-4-8(5-3-1)9-10-6-7-11-9/h1-5H,6-7H2,(H,10,11) CH$LINK: CAS 936-49-2 CH$LINK: INCHIKEY BKCCAYLNRIRKDJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109861.txt b/BAFG/MSBNK-BAFG-CSL2311109861.txt index 34c43320058..a8628352056 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109861.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109861.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CN=C(N1)C2=CC=CC=C2 CH$IUPAC: InChI=1S/C9H10N2/c1-2-4-8(5-3-1)9-10-6-7-11-9/h1-5H,6-7H2,(H,10,11) CH$LINK: CAS 936-49-2 CH$LINK: INCHIKEY BKCCAYLNRIRKDJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109862.txt b/BAFG/MSBNK-BAFG-CSL2311109862.txt index 68c27fbb9d8..28d819bad36 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109862.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109862.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CN=C(N1)C2=CC=CC=C2 CH$IUPAC: InChI=1S/C9H10N2/c1-2-4-8(5-3-1)9-10-6-7-11-9/h1-5H,6-7H2,(H,10,11) CH$LINK: CAS 936-49-2 CH$LINK: INCHIKEY BKCCAYLNRIRKDJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109863.txt b/BAFG/MSBNK-BAFG-CSL2311109863.txt index ea64741c3c9..5859eca7b41 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109863.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109863.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CN=C(N1)C2=CC=CC=C2 CH$IUPAC: InChI=1S/C9H10N2/c1-2-4-8(5-3-1)9-10-6-7-11-9/h1-5H,6-7H2,(H,10,11) CH$LINK: CAS 936-49-2 CH$LINK: INCHIKEY BKCCAYLNRIRKDJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109864.txt b/BAFG/MSBNK-BAFG-CSL2311109864.txt index d961065be78..8d7f66596ad 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109864.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109864.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CN=C(N1)C2=CC=CC=C2 CH$IUPAC: InChI=1S/C9H10N2/c1-2-4-8(5-3-1)9-10-6-7-11-9/h1-5H,6-7H2,(H,10,11) CH$LINK: CAS 936-49-2 CH$LINK: INCHIKEY BKCCAYLNRIRKDJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109865.txt b/BAFG/MSBNK-BAFG-CSL2311109865.txt index 24ba7f997d7..e06daeff70d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109865.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109865.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CN=C(N1)C2=CC=CC=C2 CH$IUPAC: InChI=1S/C9H10N2/c1-2-4-8(5-3-1)9-10-6-7-11-9/h1-5H,6-7H2,(H,10,11) CH$LINK: CAS 936-49-2 CH$LINK: INCHIKEY BKCCAYLNRIRKDJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109866.txt b/BAFG/MSBNK-BAFG-CSL2311109866.txt index 7160444c1ee..fa3f5b56cd5 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109866.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109866.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CN=C(N1)C2=CC=CC=C2 CH$IUPAC: InChI=1S/C9H10N2/c1-2-4-8(5-3-1)9-10-6-7-11-9/h1-5H,6-7H2,(H,10,11) CH$LINK: CAS 936-49-2 CH$LINK: INCHIKEY BKCCAYLNRIRKDJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109867.txt b/BAFG/MSBNK-BAFG-CSL2311109867.txt index 145f7a479f8..4ecad43a640 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109867.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109867.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CN=C(N1)C2=CC=CC=C2 CH$IUPAC: InChI=1S/C9H10N2/c1-2-4-8(5-3-1)9-10-6-7-11-9/h1-5H,6-7H2,(H,10,11) CH$LINK: CAS 936-49-2 CH$LINK: INCHIKEY BKCCAYLNRIRKDJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109868.txt b/BAFG/MSBNK-BAFG-CSL2311109868.txt index 5150378b5df..8e3e1c515be 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109868.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109868.txt @@ -15,6 +15,7 @@ CH$SMILES: C1CN=C(N1)C2=CC=CC=C2 CH$IUPAC: InChI=1S/C9H10N2/c1-2-4-8(5-3-1)9-10-6-7-11-9/h1-5H,6-7H2,(H,10,11) CH$LINK: CAS 936-49-2 CH$LINK: INCHIKEY BKCCAYLNRIRKDJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002279; Organic compounds; Benzenoids; Benzene and substituted derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109869.txt b/BAFG/MSBNK-BAFG-CSL2311109869.txt index 72046d283f2..623df94d7d0 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109869.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109869.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NCC(COC1=CC=CC2=C1C=CN2)O CH$IUPAC: InChI=1S/C14H20N2O2/c1-10(2)16-8-11(17)9-18-14-5-3-4-13-12(14)6-7-15-13/h3-7,10-11,15-17H,8-9H2,1-2H3 CH$LINK: CAS 13523-86-9 CH$LINK: INCHIKEY JZQKKSLKJUAGIC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002497; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Indoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109870.txt b/BAFG/MSBNK-BAFG-CSL2311109870.txt index bcfffb299fd..d3d2d2d97c8 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109870.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109870.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NCC(COC1=CC=CC2=C1C=CN2)O CH$IUPAC: InChI=1S/C14H20N2O2/c1-10(2)16-8-11(17)9-18-14-5-3-4-13-12(14)6-7-15-13/h3-7,10-11,15-17H,8-9H2,1-2H3 CH$LINK: CAS 13523-86-9 CH$LINK: INCHIKEY JZQKKSLKJUAGIC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002497; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Indoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109871.txt b/BAFG/MSBNK-BAFG-CSL2311109871.txt index a8a78d03d46..8054fcbe45d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109871.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109871.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NCC(COC1=CC=CC2=C1C=CN2)O CH$IUPAC: InChI=1S/C14H20N2O2/c1-10(2)16-8-11(17)9-18-14-5-3-4-13-12(14)6-7-15-13/h3-7,10-11,15-17H,8-9H2,1-2H3 CH$LINK: CAS 13523-86-9 CH$LINK: INCHIKEY JZQKKSLKJUAGIC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002497; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Indoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109872.txt b/BAFG/MSBNK-BAFG-CSL2311109872.txt index ebd89cd9348..de8bb90bed4 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109872.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109872.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NCC(COC1=CC=CC2=C1C=CN2)O CH$IUPAC: InChI=1S/C14H20N2O2/c1-10(2)16-8-11(17)9-18-14-5-3-4-13-12(14)6-7-15-13/h3-7,10-11,15-17H,8-9H2,1-2H3 CH$LINK: CAS 13523-86-9 CH$LINK: INCHIKEY JZQKKSLKJUAGIC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002497; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Indoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109873.txt b/BAFG/MSBNK-BAFG-CSL2311109873.txt index 2f2d73881ba..443a363a5ef 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109873.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109873.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NCC(COC1=CC=CC2=C1C=CN2)O CH$IUPAC: InChI=1S/C14H20N2O2/c1-10(2)16-8-11(17)9-18-14-5-3-4-13-12(14)6-7-15-13/h3-7,10-11,15-17H,8-9H2,1-2H3 CH$LINK: CAS 13523-86-9 CH$LINK: INCHIKEY JZQKKSLKJUAGIC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002497; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Indoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109874.txt b/BAFG/MSBNK-BAFG-CSL2311109874.txt index ae186293157..2132022ff15 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109874.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109874.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NCC(COC1=CC=CC2=C1C=CN2)O CH$IUPAC: InChI=1S/C14H20N2O2/c1-10(2)16-8-11(17)9-18-14-5-3-4-13-12(14)6-7-15-13/h3-7,10-11,15-17H,8-9H2,1-2H3 CH$LINK: CAS 13523-86-9 CH$LINK: INCHIKEY JZQKKSLKJUAGIC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002497; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Indoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109875.txt b/BAFG/MSBNK-BAFG-CSL2311109875.txt index 4856ffa90ea..c0a0509e1e7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109875.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109875.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NCC(COC1=CC=CC2=C1C=CN2)O CH$IUPAC: InChI=1S/C14H20N2O2/c1-10(2)16-8-11(17)9-18-14-5-3-4-13-12(14)6-7-15-13/h3-7,10-11,15-17H,8-9H2,1-2H3 CH$LINK: CAS 13523-86-9 CH$LINK: INCHIKEY JZQKKSLKJUAGIC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002497; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Indoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109876.txt b/BAFG/MSBNK-BAFG-CSL2311109876.txt index a96390cb337..1a95d066256 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109876.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109876.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NCC(COC1=CC=CC2=C1C=CN2)O CH$IUPAC: InChI=1S/C14H20N2O2/c1-10(2)16-8-11(17)9-18-14-5-3-4-13-12(14)6-7-15-13/h3-7,10-11,15-17H,8-9H2,1-2H3 CH$LINK: CAS 13523-86-9 CH$LINK: INCHIKEY JZQKKSLKJUAGIC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002497; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Indoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109877.txt b/BAFG/MSBNK-BAFG-CSL2311109877.txt index af310519b35..6ddc82a7d0f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109877.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109877.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NCC(COC1=CC=CC2=C1C=CN2)O CH$IUPAC: InChI=1S/C14H20N2O2/c1-10(2)16-8-11(17)9-18-14-5-3-4-13-12(14)6-7-15-13/h3-7,10-11,15-17H,8-9H2,1-2H3 CH$LINK: CAS 13523-86-9 CH$LINK: INCHIKEY JZQKKSLKJUAGIC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002497; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Indoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109878.txt b/BAFG/MSBNK-BAFG-CSL2311109878.txt index b4f0a8dff86..99c036ebf4b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109878.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109878.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NCC(COC1=CC=CC2=C1C=CN2)O CH$IUPAC: InChI=1S/C14H20N2O2/c1-10(2)16-8-11(17)9-18-14-5-3-4-13-12(14)6-7-15-13/h3-7,10-11,15-17H,8-9H2,1-2H3 CH$LINK: CAS 13523-86-9 CH$LINK: INCHIKEY JZQKKSLKJUAGIC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002497; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Indoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109879.txt b/BAFG/MSBNK-BAFG-CSL2311109879.txt index e50665e89c0..5d298b06a8f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109879.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109879.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NCC(COC1=CC=CC2=C1C=CN2)O CH$IUPAC: InChI=1S/C14H20N2O2/c1-10(2)16-8-11(17)9-18-14-5-3-4-13-12(14)6-7-15-13/h3-7,10-11,15-17H,8-9H2,1-2H3 CH$LINK: CAS 13523-86-9 CH$LINK: INCHIKEY JZQKKSLKJUAGIC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002497; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Indoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109880.txt b/BAFG/MSBNK-BAFG-CSL2311109880.txt index fb518c50638..f76baf2ee3d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109880.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109880.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NCC(COC1=CC=CC2=C1C=CN2)O CH$IUPAC: InChI=1S/C14H20N2O2/c1-10(2)16-8-11(17)9-18-14-5-3-4-13-12(14)6-7-15-13/h3-7,10-11,15-17H,8-9H2,1-2H3 CH$LINK: CAS 13523-86-9 CH$LINK: INCHIKEY JZQKKSLKJUAGIC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002497; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Indoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109881.txt b/BAFG/MSBNK-BAFG-CSL2311109881.txt index 5b1e33e57a7..9eb77193bdc 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109881.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109881.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NCC(COC1=CC=CC2=C1C=CN2)O CH$IUPAC: InChI=1S/C14H20N2O2/c1-10(2)16-8-11(17)9-18-14-5-3-4-13-12(14)6-7-15-13/h3-7,10-11,15-17H,8-9H2,1-2H3 CH$LINK: CAS 13523-86-9 CH$LINK: INCHIKEY JZQKKSLKJUAGIC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002497; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Indoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109882.txt b/BAFG/MSBNK-BAFG-CSL2311109882.txt index 5ffbc8e9e80..6fab9c11501 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109882.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109882.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NCC(COC1=CC=CC2=C1C=CN2)O CH$IUPAC: InChI=1S/C14H20N2O2/c1-10(2)16-8-11(17)9-18-14-5-3-4-13-12(14)6-7-15-13/h3-7,10-11,15-17H,8-9H2,1-2H3 CH$LINK: CAS 13523-86-9 CH$LINK: INCHIKEY JZQKKSLKJUAGIC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002497; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Indoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109883.txt b/BAFG/MSBNK-BAFG-CSL2311109883.txt index 872e898a91d..cb17b609c08 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109883.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109883.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NCC(COC1=CC=CC2=C1C=CN2)O CH$IUPAC: InChI=1S/C14H20N2O2/c1-10(2)16-8-11(17)9-18-14-5-3-4-13-12(14)6-7-15-13/h3-7,10-11,15-17H,8-9H2,1-2H3 CH$LINK: CAS 13523-86-9 CH$LINK: INCHIKEY JZQKKSLKJUAGIC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002497; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Indoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109884.txt b/BAFG/MSBNK-BAFG-CSL2311109884.txt index f1341f2612c..ae3aa611e0c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109884.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109884.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NCC(COC1=CC=CC2=C1C=CN2)O CH$IUPAC: InChI=1S/C14H20N2O2/c1-10(2)16-8-11(17)9-18-14-5-3-4-13-12(14)6-7-15-13/h3-7,10-11,15-17H,8-9H2,1-2H3 CH$LINK: CAS 13523-86-9 CH$LINK: INCHIKEY JZQKKSLKJUAGIC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002497; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Indoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109885.txt b/BAFG/MSBNK-BAFG-CSL2311109885.txt index b2a9f805063..fe4902b9488 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109885.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109885.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)NC(=N2)C3=CN=CC=C3 CH$IUPAC: InChI=1S/C12H9N3/c1-2-6-11-10(5-1)14-12(15-11)9-4-3-7-13-8-9/h1-8H,(H,14,15) CH$LINK: CAS 1137-67-3 CH$LINK: INCHIKEY BOUOQESVDURNSB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109886.txt b/BAFG/MSBNK-BAFG-CSL2311109886.txt index 0c855a8c962..5c71672b5c1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109886.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109886.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)NC(=N2)C3=CN=CC=C3 CH$IUPAC: InChI=1S/C12H9N3/c1-2-6-11-10(5-1)14-12(15-11)9-4-3-7-13-8-9/h1-8H,(H,14,15) CH$LINK: CAS 1137-67-3 CH$LINK: INCHIKEY BOUOQESVDURNSB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109887.txt b/BAFG/MSBNK-BAFG-CSL2311109887.txt index e90d2f3bc7b..6f5955485ed 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109887.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109887.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)NC(=N2)C3=CN=CC=C3 CH$IUPAC: InChI=1S/C12H9N3/c1-2-6-11-10(5-1)14-12(15-11)9-4-3-7-13-8-9/h1-8H,(H,14,15) CH$LINK: CAS 1137-67-3 CH$LINK: INCHIKEY BOUOQESVDURNSB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109888.txt b/BAFG/MSBNK-BAFG-CSL2311109888.txt index ef5b090e57f..5bd4d31166b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109888.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109888.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)NC(=N2)C3=CN=CC=C3 CH$IUPAC: InChI=1S/C12H9N3/c1-2-6-11-10(5-1)14-12(15-11)9-4-3-7-13-8-9/h1-8H,(H,14,15) CH$LINK: CAS 1137-67-3 CH$LINK: INCHIKEY BOUOQESVDURNSB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109889.txt b/BAFG/MSBNK-BAFG-CSL2311109889.txt index b52aa08bc95..866746d8ad4 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109889.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109889.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)NC(=N2)C3=CN=CC=C3 CH$IUPAC: InChI=1S/C12H9N3/c1-2-6-11-10(5-1)14-12(15-11)9-4-3-7-13-8-9/h1-8H,(H,14,15) CH$LINK: CAS 1137-67-3 CH$LINK: INCHIKEY BOUOQESVDURNSB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109890.txt b/BAFG/MSBNK-BAFG-CSL2311109890.txt index d04da8e08ae..54a7132bb6e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109890.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109890.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)NC(=N2)C3=CN=CC=C3 CH$IUPAC: InChI=1S/C12H9N3/c1-2-6-11-10(5-1)14-12(15-11)9-4-3-7-13-8-9/h1-8H,(H,14,15) CH$LINK: CAS 1137-67-3 CH$LINK: INCHIKEY BOUOQESVDURNSB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109891.txt b/BAFG/MSBNK-BAFG-CSL2311109891.txt index 5a0e05e7ea7..6c13d65b930 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109891.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109891.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)NC(=N2)C3=CN=CC=C3 CH$IUPAC: InChI=1S/C12H9N3/c1-2-6-11-10(5-1)14-12(15-11)9-4-3-7-13-8-9/h1-8H,(H,14,15) CH$LINK: CAS 1137-67-3 CH$LINK: INCHIKEY BOUOQESVDURNSB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109892.txt b/BAFG/MSBNK-BAFG-CSL2311109892.txt index da9ef26f669..bd3c55c05ac 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109892.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109892.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)NC(=N2)C3=CN=CC=C3 CH$IUPAC: InChI=1S/C12H9N3/c1-2-6-11-10(5-1)14-12(15-11)9-4-3-7-13-8-9/h1-8H,(H,14,15) CH$LINK: CAS 1137-67-3 CH$LINK: INCHIKEY BOUOQESVDURNSB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109893.txt b/BAFG/MSBNK-BAFG-CSL2311109893.txt index 741b7e77617..8eefa829f3a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109893.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109893.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)NC(=N2)C3=CN=CC=C3 CH$IUPAC: InChI=1S/C12H9N3/c1-2-6-11-10(5-1)14-12(15-11)9-4-3-7-13-8-9/h1-8H,(H,14,15) CH$LINK: CAS 1137-67-3 CH$LINK: INCHIKEY BOUOQESVDURNSB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109894.txt b/BAFG/MSBNK-BAFG-CSL2311109894.txt index 2c3208a8779..6e44c8d0e02 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109894.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109894.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)NC(=N2)C3=CN=CC=C3 CH$IUPAC: InChI=1S/C12H9N3/c1-2-6-11-10(5-1)14-12(15-11)9-4-3-7-13-8-9/h1-8H,(H,14,15) CH$LINK: CAS 1137-67-3 CH$LINK: INCHIKEY BOUOQESVDURNSB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109895.txt b/BAFG/MSBNK-BAFG-CSL2311109895.txt index 2786be34374..d1f0276022d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109895.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109895.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)NC(=N2)C3=CN=CC=C3 CH$IUPAC: InChI=1S/C12H9N3/c1-2-6-11-10(5-1)14-12(15-11)9-4-3-7-13-8-9/h1-8H,(H,14,15) CH$LINK: CAS 1137-67-3 CH$LINK: INCHIKEY BOUOQESVDURNSB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109896.txt b/BAFG/MSBNK-BAFG-CSL2311109896.txt index 8b924a79620..d30cd35bc52 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109896.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109896.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)NC(=N2)C3=CN=CC=C3 CH$IUPAC: InChI=1S/C12H9N3/c1-2-6-11-10(5-1)14-12(15-11)9-4-3-7-13-8-9/h1-8H,(H,14,15) CH$LINK: CAS 1137-67-3 CH$LINK: INCHIKEY BOUOQESVDURNSB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109897.txt b/BAFG/MSBNK-BAFG-CSL2311109897.txt index 779f0162b12..81824662d61 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109897.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109897.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)NC(=N2)C3=CN=CC=C3 CH$IUPAC: InChI=1S/C12H9N3/c1-2-6-11-10(5-1)14-12(15-11)9-4-3-7-13-8-9/h1-8H,(H,14,15) CH$LINK: CAS 1137-67-3 CH$LINK: INCHIKEY BOUOQESVDURNSB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109898.txt b/BAFG/MSBNK-BAFG-CSL2311109898.txt index 6e13821e08c..59ac240cc90 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109898.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109898.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)NC(=N2)C3=CN=CC=C3 CH$IUPAC: InChI=1S/C12H9N3/c1-2-6-11-10(5-1)14-12(15-11)9-4-3-7-13-8-9/h1-8H,(H,14,15) CH$LINK: CAS 1137-67-3 CH$LINK: INCHIKEY BOUOQESVDURNSB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109899.txt b/BAFG/MSBNK-BAFG-CSL2311109899.txt index 73db10c74b8..b3efa13ff93 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109899.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109899.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)NC(=N2)C3=CN=CC=C3 CH$IUPAC: InChI=1S/C12H9N3/c1-2-6-11-10(5-1)14-12(15-11)9-4-3-7-13-8-9/h1-8H,(H,14,15) CH$LINK: CAS 1137-67-3 CH$LINK: INCHIKEY BOUOQESVDURNSB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109900.txt b/BAFG/MSBNK-BAFG-CSL2311109900.txt index 435dd667aa0..19bc3c85dc5 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109900.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109900.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)NC(=N2)C3=CN=CC=C3 CH$IUPAC: InChI=1S/C12H9N3/c1-2-6-11-10(5-1)14-12(15-11)9-4-3-7-13-8-9/h1-8H,(H,14,15) CH$LINK: CAS 1137-67-3 CH$LINK: INCHIKEY BOUOQESVDURNSB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109901.txt b/BAFG/MSBNK-BAFG-CSL2311109901.txt index 501ef1732e3..eec034e2a11 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109901.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109901.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1( CH$IUPAC: InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1 CH$LINK: CAS 50-02-2 CH$LINK: INCHIKEY UREBDLICKHMUKA-CXSFZGCWSA-N +CH$LINK: ChemOnt CHEMONTID:0001295; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Hydroxysteroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109902.txt b/BAFG/MSBNK-BAFG-CSL2311109902.txt index f5d251a5839..148410a68e4 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109902.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109902.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1( CH$IUPAC: InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1 CH$LINK: CAS 50-02-2 CH$LINK: INCHIKEY UREBDLICKHMUKA-CXSFZGCWSA-N +CH$LINK: ChemOnt CHEMONTID:0001295; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Hydroxysteroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109903.txt b/BAFG/MSBNK-BAFG-CSL2311109903.txt index 6dae6d93fe8..707130ccacd 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109903.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109903.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1( CH$IUPAC: InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1 CH$LINK: CAS 50-02-2 CH$LINK: INCHIKEY UREBDLICKHMUKA-CXSFZGCWSA-N +CH$LINK: ChemOnt CHEMONTID:0001295; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Hydroxysteroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109904.txt b/BAFG/MSBNK-BAFG-CSL2311109904.txt index edf3d61a861..c32b736a561 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109904.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109904.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1( CH$IUPAC: InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1 CH$LINK: CAS 50-02-2 CH$LINK: INCHIKEY UREBDLICKHMUKA-CXSFZGCWSA-N +CH$LINK: ChemOnt CHEMONTID:0001295; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Hydroxysteroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109905.txt b/BAFG/MSBNK-BAFG-CSL2311109905.txt index 957d6eaea34..2540349240a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109905.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109905.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1( CH$IUPAC: InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1 CH$LINK: CAS 50-02-2 CH$LINK: INCHIKEY UREBDLICKHMUKA-CXSFZGCWSA-N +CH$LINK: ChemOnt CHEMONTID:0001295; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Hydroxysteroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109906.txt b/BAFG/MSBNK-BAFG-CSL2311109906.txt index c2ab6df116f..25ba3cfe394 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109906.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109906.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1( CH$IUPAC: InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1 CH$LINK: CAS 50-02-2 CH$LINK: INCHIKEY UREBDLICKHMUKA-CXSFZGCWSA-N +CH$LINK: ChemOnt CHEMONTID:0001295; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Hydroxysteroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109907.txt b/BAFG/MSBNK-BAFG-CSL2311109907.txt index d1f1e581136..494ae9c41d4 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109907.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109907.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1( CH$IUPAC: InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1 CH$LINK: CAS 50-02-2 CH$LINK: INCHIKEY UREBDLICKHMUKA-CXSFZGCWSA-N +CH$LINK: ChemOnt CHEMONTID:0001295; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Hydroxysteroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109908.txt b/BAFG/MSBNK-BAFG-CSL2311109908.txt index 1764a23dac5..0c5cf910872 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109908.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109908.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1( CH$IUPAC: InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1 CH$LINK: CAS 50-02-2 CH$LINK: INCHIKEY UREBDLICKHMUKA-CXSFZGCWSA-N +CH$LINK: ChemOnt CHEMONTID:0001295; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Hydroxysteroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109909.txt b/BAFG/MSBNK-BAFG-CSL2311109909.txt index a1593d9e9be..ba101395fd3 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109909.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109909.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1( CH$IUPAC: InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1 CH$LINK: CAS 50-02-2 CH$LINK: INCHIKEY UREBDLICKHMUKA-CXSFZGCWSA-N +CH$LINK: ChemOnt CHEMONTID:0001295; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Hydroxysteroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109910.txt b/BAFG/MSBNK-BAFG-CSL2311109910.txt index 534206e6e54..43f908014b1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109910.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109910.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1( CH$IUPAC: InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1 CH$LINK: CAS 50-02-2 CH$LINK: INCHIKEY UREBDLICKHMUKA-CXSFZGCWSA-N +CH$LINK: ChemOnt CHEMONTID:0001295; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Hydroxysteroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109911.txt b/BAFG/MSBNK-BAFG-CSL2311109911.txt index d1610610ba7..c73fc7bdff1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109911.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109911.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1( CH$IUPAC: InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1 CH$LINK: CAS 50-02-2 CH$LINK: INCHIKEY UREBDLICKHMUKA-CXSFZGCWSA-N +CH$LINK: ChemOnt CHEMONTID:0001295; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Hydroxysteroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109912.txt b/BAFG/MSBNK-BAFG-CSL2311109912.txt index 8f69ce1bceb..7096cec6cd1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109912.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109912.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1( CH$IUPAC: InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1 CH$LINK: CAS 50-02-2 CH$LINK: INCHIKEY UREBDLICKHMUKA-CXSFZGCWSA-N +CH$LINK: ChemOnt CHEMONTID:0001295; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Hydroxysteroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109913.txt b/BAFG/MSBNK-BAFG-CSL2311109913.txt index e924d595da6..588a483482b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109913.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109913.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1( CH$IUPAC: InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1 CH$LINK: CAS 50-02-2 CH$LINK: INCHIKEY UREBDLICKHMUKA-CXSFZGCWSA-N +CH$LINK: ChemOnt CHEMONTID:0001295; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Hydroxysteroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109914.txt b/BAFG/MSBNK-BAFG-CSL2311109914.txt index ac67ba3cef1..6571c877a1b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109914.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109914.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1( CH$IUPAC: InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1 CH$LINK: CAS 50-02-2 CH$LINK: INCHIKEY UREBDLICKHMUKA-CXSFZGCWSA-N +CH$LINK: ChemOnt CHEMONTID:0001295; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Hydroxysteroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109915.txt b/BAFG/MSBNK-BAFG-CSL2311109915.txt index 2e1544fa199..2c3002fe26b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109915.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109915.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1( CH$IUPAC: InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1 CH$LINK: CAS 50-02-2 CH$LINK: INCHIKEY UREBDLICKHMUKA-CXSFZGCWSA-N +CH$LINK: ChemOnt CHEMONTID:0001295; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Hydroxysteroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109916.txt b/BAFG/MSBNK-BAFG-CSL2311109916.txt index b6a55d2a6ed..c7c95b1711e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109916.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109916.txt @@ -15,6 +15,7 @@ CH$SMILES: C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1( CH$IUPAC: InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1 CH$LINK: CAS 50-02-2 CH$LINK: INCHIKEY UREBDLICKHMUKA-CXSFZGCWSA-N +CH$LINK: ChemOnt CHEMONTID:0001295; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Hydroxysteroids AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109917.txt b/BAFG/MSBNK-BAFG-CSL2311109917.txt index 1541cfcff4d..09e27c5126e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109917.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109917.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=NC(=NC(=C1)N)OC CH$IUPAC: InChI=1S/C6H9N3O2/c1-10-5-3-4(7)8-6(9-5)11-2/h3H,1-2H3,(H2,7,8,9) CH$LINK: CAS 3289-50-7 CH$LINK: INCHIKEY LNTJJKHTAZFVJJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000075; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrimidines and pyrimidine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109918.txt b/BAFG/MSBNK-BAFG-CSL2311109918.txt index 8c8653bf997..6ab244904cd 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109918.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109918.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=NC(=NC(=C1)N)OC CH$IUPAC: InChI=1S/C6H9N3O2/c1-10-5-3-4(7)8-6(9-5)11-2/h3H,1-2H3,(H2,7,8,9) CH$LINK: CAS 3289-50-7 CH$LINK: INCHIKEY LNTJJKHTAZFVJJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000075; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrimidines and pyrimidine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109919.txt b/BAFG/MSBNK-BAFG-CSL2311109919.txt index fa4c56bddf7..eb8f8b50b64 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109919.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109919.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=NC(=NC(=C1)N)OC CH$IUPAC: InChI=1S/C6H9N3O2/c1-10-5-3-4(7)8-6(9-5)11-2/h3H,1-2H3,(H2,7,8,9) CH$LINK: CAS 3289-50-7 CH$LINK: INCHIKEY LNTJJKHTAZFVJJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000075; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrimidines and pyrimidine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109920.txt b/BAFG/MSBNK-BAFG-CSL2311109920.txt index f1a87ae09a6..2c1ffdfaef7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109920.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109920.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=NC(=NC(=C1)N)OC CH$IUPAC: InChI=1S/C6H9N3O2/c1-10-5-3-4(7)8-6(9-5)11-2/h3H,1-2H3,(H2,7,8,9) CH$LINK: CAS 3289-50-7 CH$LINK: INCHIKEY LNTJJKHTAZFVJJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000075; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrimidines and pyrimidine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109921.txt b/BAFG/MSBNK-BAFG-CSL2311109921.txt index 6d2230e00f7..566dc77efc2 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109921.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109921.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=NC(=NC(=C1)N)OC CH$IUPAC: InChI=1S/C6H9N3O2/c1-10-5-3-4(7)8-6(9-5)11-2/h3H,1-2H3,(H2,7,8,9) CH$LINK: CAS 3289-50-7 CH$LINK: INCHIKEY LNTJJKHTAZFVJJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000075; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrimidines and pyrimidine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109922.txt b/BAFG/MSBNK-BAFG-CSL2311109922.txt index 48a7cadf16e..9ad465bf967 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109922.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109922.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=NC(=NC(=C1)N)OC CH$IUPAC: InChI=1S/C6H9N3O2/c1-10-5-3-4(7)8-6(9-5)11-2/h3H,1-2H3,(H2,7,8,9) CH$LINK: CAS 3289-50-7 CH$LINK: INCHIKEY LNTJJKHTAZFVJJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000075; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrimidines and pyrimidine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109923.txt b/BAFG/MSBNK-BAFG-CSL2311109923.txt index 4f1cdd86b4a..dee5683ffa0 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109923.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109923.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=NC(=NC(=C1)N)OC CH$IUPAC: InChI=1S/C6H9N3O2/c1-10-5-3-4(7)8-6(9-5)11-2/h3H,1-2H3,(H2,7,8,9) CH$LINK: CAS 3289-50-7 CH$LINK: INCHIKEY LNTJJKHTAZFVJJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000075; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrimidines and pyrimidine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109924.txt b/BAFG/MSBNK-BAFG-CSL2311109924.txt index 09e704091f7..575f68bb65d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109924.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109924.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=NC(=NC(=C1)N)OC CH$IUPAC: InChI=1S/C6H9N3O2/c1-10-5-3-4(7)8-6(9-5)11-2/h3H,1-2H3,(H2,7,8,9) CH$LINK: CAS 3289-50-7 CH$LINK: INCHIKEY LNTJJKHTAZFVJJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000075; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrimidines and pyrimidine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109925.txt b/BAFG/MSBNK-BAFG-CSL2311109925.txt index c6ac35d2c49..27f3b8f42ad 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109925.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109925.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=NC(=NC(=C1)N)OC CH$IUPAC: InChI=1S/C6H9N3O2/c1-10-5-3-4(7)8-6(9-5)11-2/h3H,1-2H3,(H2,7,8,9) CH$LINK: CAS 3289-50-7 CH$LINK: INCHIKEY LNTJJKHTAZFVJJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000075; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrimidines and pyrimidine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109926.txt b/BAFG/MSBNK-BAFG-CSL2311109926.txt index b60889310fd..d130d6da54e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109926.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109926.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=NC(=NC(=C1)N)OC CH$IUPAC: InChI=1S/C6H9N3O2/c1-10-5-3-4(7)8-6(9-5)11-2/h3H,1-2H3,(H2,7,8,9) CH$LINK: CAS 3289-50-7 CH$LINK: INCHIKEY LNTJJKHTAZFVJJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000075; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrimidines and pyrimidine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109927.txt b/BAFG/MSBNK-BAFG-CSL2311109927.txt index 1e4c80080f7..c93a8451c0f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109927.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109927.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=NC(=NC(=C1)N)OC CH$IUPAC: InChI=1S/C6H9N3O2/c1-10-5-3-4(7)8-6(9-5)11-2/h3H,1-2H3,(H2,7,8,9) CH$LINK: CAS 3289-50-7 CH$LINK: INCHIKEY LNTJJKHTAZFVJJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000075; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrimidines and pyrimidine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109928.txt b/BAFG/MSBNK-BAFG-CSL2311109928.txt index a18806ef5ab..28f99315574 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109928.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109928.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=NC(=NC(=C1)N)OC CH$IUPAC: InChI=1S/C6H9N3O2/c1-10-5-3-4(7)8-6(9-5)11-2/h3H,1-2H3,(H2,7,8,9) CH$LINK: CAS 3289-50-7 CH$LINK: INCHIKEY LNTJJKHTAZFVJJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000075; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrimidines and pyrimidine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109929.txt b/BAFG/MSBNK-BAFG-CSL2311109929.txt index c19528da507..8cb93e07129 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109929.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109929.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=NC(=NC(=C1)N)OC CH$IUPAC: InChI=1S/C6H9N3O2/c1-10-5-3-4(7)8-6(9-5)11-2/h3H,1-2H3,(H2,7,8,9) CH$LINK: CAS 3289-50-7 CH$LINK: INCHIKEY LNTJJKHTAZFVJJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000075; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrimidines and pyrimidine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109930.txt b/BAFG/MSBNK-BAFG-CSL2311109930.txt index 4e8af40bea6..af373c891a1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109930.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109930.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=NC(=NC(=C1)N)OC CH$IUPAC: InChI=1S/C6H9N3O2/c1-10-5-3-4(7)8-6(9-5)11-2/h3H,1-2H3,(H2,7,8,9) CH$LINK: CAS 3289-50-7 CH$LINK: INCHIKEY LNTJJKHTAZFVJJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000075; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrimidines and pyrimidine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109931.txt b/BAFG/MSBNK-BAFG-CSL2311109931.txt index a1fd0b9f8c9..489a76f7f7c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109931.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109931.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=NC(=NC(=C1)N)OC CH$IUPAC: InChI=1S/C6H9N3O2/c1-10-5-3-4(7)8-6(9-5)11-2/h3H,1-2H3,(H2,7,8,9) CH$LINK: CAS 3289-50-7 CH$LINK: INCHIKEY LNTJJKHTAZFVJJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000075; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrimidines and pyrimidine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109932.txt b/BAFG/MSBNK-BAFG-CSL2311109932.txt index 71463eff471..b7929ad3dcf 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109932.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109932.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=NC(=NC(=C1)N)OC CH$IUPAC: InChI=1S/C6H9N3O2/c1-10-5-3-4(7)8-6(9-5)11-2/h3H,1-2H3,(H2,7,8,9) CH$LINK: CAS 3289-50-7 CH$LINK: INCHIKEY LNTJJKHTAZFVJJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000075; Organic compounds; Organoheterocyclic compounds; Diazines; Pyrimidines and pyrimidine derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109933.txt b/BAFG/MSBNK-BAFG-CSL2311109933.txt index 44919e75ff1..e64a6ec3d4d 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109933.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109933.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNC1=NC(=NC(=N1)S(=O)C)NC(C)(C)C CH$IUPAC: InChI=1S/C10H19N5OS/c1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)17(5)16/h6H2,1-5H3,(H2,11,12,13,14,15) CH$LINK: CAS 82985-33-9 CH$LINK: INCHIKEY LMUNBZZRYCNYLJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001693; Organic compounds; Organoheterocyclic compounds; Triazines; Aminotriazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109934.txt b/BAFG/MSBNK-BAFG-CSL2311109934.txt index ffe4ac27207..8b2806caf18 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109934.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109934.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNC1=NC(=NC(=N1)S(=O)C)NC(C)(C)C CH$IUPAC: InChI=1S/C10H19N5OS/c1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)17(5)16/h6H2,1-5H3,(H2,11,12,13,14,15) CH$LINK: CAS 82985-33-9 CH$LINK: INCHIKEY LMUNBZZRYCNYLJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001693; Organic compounds; Organoheterocyclic compounds; Triazines; Aminotriazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109935.txt b/BAFG/MSBNK-BAFG-CSL2311109935.txt index 62a7dd05949..7e790d3c93f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109935.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109935.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNC1=NC(=NC(=N1)S(=O)C)NC(C)(C)C CH$IUPAC: InChI=1S/C10H19N5OS/c1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)17(5)16/h6H2,1-5H3,(H2,11,12,13,14,15) CH$LINK: CAS 82985-33-9 CH$LINK: INCHIKEY LMUNBZZRYCNYLJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001693; Organic compounds; Organoheterocyclic compounds; Triazines; Aminotriazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109936.txt b/BAFG/MSBNK-BAFG-CSL2311109936.txt index f5a84df3a65..b7b8e6f9f2e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109936.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109936.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNC1=NC(=NC(=N1)S(=O)C)NC(C)(C)C CH$IUPAC: InChI=1S/C10H19N5OS/c1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)17(5)16/h6H2,1-5H3,(H2,11,12,13,14,15) CH$LINK: CAS 82985-33-9 CH$LINK: INCHIKEY LMUNBZZRYCNYLJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001693; Organic compounds; Organoheterocyclic compounds; Triazines; Aminotriazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109937.txt b/BAFG/MSBNK-BAFG-CSL2311109937.txt index e319f12ebff..629e5ac4341 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109937.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109937.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNC1=NC(=NC(=N1)S(=O)C)NC(C)(C)C CH$IUPAC: InChI=1S/C10H19N5OS/c1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)17(5)16/h6H2,1-5H3,(H2,11,12,13,14,15) CH$LINK: CAS 82985-33-9 CH$LINK: INCHIKEY LMUNBZZRYCNYLJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001693; Organic compounds; Organoheterocyclic compounds; Triazines; Aminotriazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109938.txt b/BAFG/MSBNK-BAFG-CSL2311109938.txt index dd465e7355c..87d2f2bb3a0 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109938.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109938.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNC1=NC(=NC(=N1)S(=O)C)NC(C)(C)C CH$IUPAC: InChI=1S/C10H19N5OS/c1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)17(5)16/h6H2,1-5H3,(H2,11,12,13,14,15) CH$LINK: CAS 82985-33-9 CH$LINK: INCHIKEY LMUNBZZRYCNYLJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001693; Organic compounds; Organoheterocyclic compounds; Triazines; Aminotriazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109939.txt b/BAFG/MSBNK-BAFG-CSL2311109939.txt index 1fadb907961..0c24b19700f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109939.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109939.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNC1=NC(=NC(=N1)S(=O)C)NC(C)(C)C CH$IUPAC: InChI=1S/C10H19N5OS/c1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)17(5)16/h6H2,1-5H3,(H2,11,12,13,14,15) CH$LINK: CAS 82985-33-9 CH$LINK: INCHIKEY LMUNBZZRYCNYLJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001693; Organic compounds; Organoheterocyclic compounds; Triazines; Aminotriazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109940.txt b/BAFG/MSBNK-BAFG-CSL2311109940.txt index edf961b9c5c..6bae0dc7a8b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109940.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109940.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNC1=NC(=NC(=N1)S(=O)C)NC(C)(C)C CH$IUPAC: InChI=1S/C10H19N5OS/c1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)17(5)16/h6H2,1-5H3,(H2,11,12,13,14,15) CH$LINK: CAS 82985-33-9 CH$LINK: INCHIKEY LMUNBZZRYCNYLJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001693; Organic compounds; Organoheterocyclic compounds; Triazines; Aminotriazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109941.txt b/BAFG/MSBNK-BAFG-CSL2311109941.txt index 6ae222bdf51..17371b44b9c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109941.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109941.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNC1=NC(=NC(=N1)S(=O)C)NC(C)(C)C CH$IUPAC: InChI=1S/C10H19N5OS/c1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)17(5)16/h6H2,1-5H3,(H2,11,12,13,14,15) CH$LINK: CAS 82985-33-9 CH$LINK: INCHIKEY LMUNBZZRYCNYLJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001693; Organic compounds; Organoheterocyclic compounds; Triazines; Aminotriazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109942.txt b/BAFG/MSBNK-BAFG-CSL2311109942.txt index f99e2a5df1a..3866bc234be 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109942.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109942.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNC1=NC(=NC(=N1)S(=O)C)NC(C)(C)C CH$IUPAC: InChI=1S/C10H19N5OS/c1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)17(5)16/h6H2,1-5H3,(H2,11,12,13,14,15) CH$LINK: CAS 82985-33-9 CH$LINK: INCHIKEY LMUNBZZRYCNYLJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001693; Organic compounds; Organoheterocyclic compounds; Triazines; Aminotriazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109943.txt b/BAFG/MSBNK-BAFG-CSL2311109943.txt index 9bf72951cf9..55c271b9f5a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109943.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109943.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNC1=NC(=NC(=N1)S(=O)C)NC(C)(C)C CH$IUPAC: InChI=1S/C10H19N5OS/c1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)17(5)16/h6H2,1-5H3,(H2,11,12,13,14,15) CH$LINK: CAS 82985-33-9 CH$LINK: INCHIKEY LMUNBZZRYCNYLJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001693; Organic compounds; Organoheterocyclic compounds; Triazines; Aminotriazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109944.txt b/BAFG/MSBNK-BAFG-CSL2311109944.txt index 27917360bd5..4c5aa37e1eb 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109944.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109944.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNC1=NC(=NC(=N1)S(=O)C)NC(C)(C)C CH$IUPAC: InChI=1S/C10H19N5OS/c1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)17(5)16/h6H2,1-5H3,(H2,11,12,13,14,15) CH$LINK: CAS 82985-33-9 CH$LINK: INCHIKEY LMUNBZZRYCNYLJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001693; Organic compounds; Organoheterocyclic compounds; Triazines; Aminotriazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109945.txt b/BAFG/MSBNK-BAFG-CSL2311109945.txt index 3ca9587e0db..bdd16b66d2f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109945.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109945.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNC1=NC(=NC(=N1)S(=O)C)NC(C)(C)C CH$IUPAC: InChI=1S/C10H19N5OS/c1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)17(5)16/h6H2,1-5H3,(H2,11,12,13,14,15) CH$LINK: CAS 82985-33-9 CH$LINK: INCHIKEY LMUNBZZRYCNYLJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001693; Organic compounds; Organoheterocyclic compounds; Triazines; Aminotriazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109946.txt b/BAFG/MSBNK-BAFG-CSL2311109946.txt index 02db5a29d5e..74c1049ce76 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109946.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109946.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNC1=NC(=NC(=N1)S(=O)C)NC(C)(C)C CH$IUPAC: InChI=1S/C10H19N5OS/c1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)17(5)16/h6H2,1-5H3,(H2,11,12,13,14,15) CH$LINK: CAS 82985-33-9 CH$LINK: INCHIKEY LMUNBZZRYCNYLJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001693; Organic compounds; Organoheterocyclic compounds; Triazines; Aminotriazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109947.txt b/BAFG/MSBNK-BAFG-CSL2311109947.txt index f17c3a72b91..200284b153f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109947.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109947.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNC1=NC(=NC(=N1)S(=O)C)NC(C)(C)C CH$IUPAC: InChI=1S/C10H19N5OS/c1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)17(5)16/h6H2,1-5H3,(H2,11,12,13,14,15) CH$LINK: CAS 82985-33-9 CH$LINK: INCHIKEY LMUNBZZRYCNYLJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001693; Organic compounds; Organoheterocyclic compounds; Triazines; Aminotriazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109948.txt b/BAFG/MSBNK-BAFG-CSL2311109948.txt index d8886c440b1..65220aafcb4 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109948.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109948.txt @@ -15,6 +15,7 @@ CH$SMILES: CCNC1=NC(=NC(=N1)S(=O)C)NC(C)(C)C CH$IUPAC: InChI=1S/C10H19N5OS/c1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)17(5)16/h6H2,1-5H3,(H2,11,12,13,14,15) CH$LINK: CAS 82985-33-9 CH$LINK: INCHIKEY LMUNBZZRYCNYLJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001693; Organic compounds; Organoheterocyclic compounds; Triazines; Aminotriazines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109949.txt b/BAFG/MSBNK-BAFG-CSL2311109949.txt index ab48574e6ab..4b65f5d8676 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109949.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109949.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCN CH$IUPAC: InChI=1S/C12H27N/c1-2-3-4-5-6-7-8-9-10-11-12-13/h2-13H2,1H3 CH$LINK: CAS 124-22-1 CH$LINK: INCHIKEY JRBPAEWTRLWTQC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109950.txt b/BAFG/MSBNK-BAFG-CSL2311109950.txt index 5a8efe64b07..b5d566afe61 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109950.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109950.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCN CH$IUPAC: InChI=1S/C12H27N/c1-2-3-4-5-6-7-8-9-10-11-12-13/h2-13H2,1H3 CH$LINK: CAS 124-22-1 CH$LINK: INCHIKEY JRBPAEWTRLWTQC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109951.txt b/BAFG/MSBNK-BAFG-CSL2311109951.txt index dedf146da74..68b91b91f34 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109951.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109951.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCN CH$IUPAC: InChI=1S/C12H27N/c1-2-3-4-5-6-7-8-9-10-11-12-13/h2-13H2,1H3 CH$LINK: CAS 124-22-1 CH$LINK: INCHIKEY JRBPAEWTRLWTQC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109952.txt b/BAFG/MSBNK-BAFG-CSL2311109952.txt index 8b51d347e6b..55ad4a0c79b 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109952.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109952.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCN CH$IUPAC: InChI=1S/C12H27N/c1-2-3-4-5-6-7-8-9-10-11-12-13/h2-13H2,1H3 CH$LINK: CAS 124-22-1 CH$LINK: INCHIKEY JRBPAEWTRLWTQC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109953.txt b/BAFG/MSBNK-BAFG-CSL2311109953.txt index 118c4fb7b49..eb9ae60032a 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109953.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109953.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCN CH$IUPAC: InChI=1S/C12H27N/c1-2-3-4-5-6-7-8-9-10-11-12-13/h2-13H2,1H3 CH$LINK: CAS 124-22-1 CH$LINK: INCHIKEY JRBPAEWTRLWTQC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109954.txt b/BAFG/MSBNK-BAFG-CSL2311109954.txt index 402ed696cbe..aa5a6055cf5 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109954.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109954.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCN CH$IUPAC: InChI=1S/C12H27N/c1-2-3-4-5-6-7-8-9-10-11-12-13/h2-13H2,1H3 CH$LINK: CAS 124-22-1 CH$LINK: INCHIKEY JRBPAEWTRLWTQC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109955.txt b/BAFG/MSBNK-BAFG-CSL2311109955.txt index 5ea2776873c..bdb94abdd61 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109955.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109955.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCN CH$IUPAC: InChI=1S/C12H27N/c1-2-3-4-5-6-7-8-9-10-11-12-13/h2-13H2,1H3 CH$LINK: CAS 124-22-1 CH$LINK: INCHIKEY JRBPAEWTRLWTQC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109956.txt b/BAFG/MSBNK-BAFG-CSL2311109956.txt index 5816a21a080..b13c84f8f1e 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109956.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109956.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCN CH$IUPAC: InChI=1S/C12H27N/c1-2-3-4-5-6-7-8-9-10-11-12-13/h2-13H2,1H3 CH$LINK: CAS 124-22-1 CH$LINK: INCHIKEY JRBPAEWTRLWTQC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109957.txt b/BAFG/MSBNK-BAFG-CSL2311109957.txt index 69ee2112281..0c1e733d16f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109957.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109957.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCN CH$IUPAC: InChI=1S/C12H27N/c1-2-3-4-5-6-7-8-9-10-11-12-13/h2-13H2,1H3 CH$LINK: CAS 124-22-1 CH$LINK: INCHIKEY JRBPAEWTRLWTQC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109958.txt b/BAFG/MSBNK-BAFG-CSL2311109958.txt index 991bc1ecaf7..7bb2861cf80 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109958.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109958.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCN CH$IUPAC: InChI=1S/C12H27N/c1-2-3-4-5-6-7-8-9-10-11-12-13/h2-13H2,1H3 CH$LINK: CAS 124-22-1 CH$LINK: INCHIKEY JRBPAEWTRLWTQC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109959.txt b/BAFG/MSBNK-BAFG-CSL2311109959.txt index 1c0b201e879..83900d97af7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109959.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109959.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCN CH$IUPAC: InChI=1S/C12H27N/c1-2-3-4-5-6-7-8-9-10-11-12-13/h2-13H2,1H3 CH$LINK: CAS 124-22-1 CH$LINK: INCHIKEY JRBPAEWTRLWTQC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109960.txt b/BAFG/MSBNK-BAFG-CSL2311109960.txt index 8b6543c08c9..12c67784eb3 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109960.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109960.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCN CH$IUPAC: InChI=1S/C12H27N/c1-2-3-4-5-6-7-8-9-10-11-12-13/h2-13H2,1H3 CH$LINK: CAS 124-22-1 CH$LINK: INCHIKEY JRBPAEWTRLWTQC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109961.txt b/BAFG/MSBNK-BAFG-CSL2311109961.txt index 17bd2ea1d3e..b9615d53492 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109961.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109961.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCN CH$IUPAC: InChI=1S/C12H27N/c1-2-3-4-5-6-7-8-9-10-11-12-13/h2-13H2,1H3 CH$LINK: CAS 124-22-1 CH$LINK: INCHIKEY JRBPAEWTRLWTQC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109962.txt b/BAFG/MSBNK-BAFG-CSL2311109962.txt index f9129c30a67..df9c75b0f36 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109962.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109962.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCN CH$IUPAC: InChI=1S/C12H27N/c1-2-3-4-5-6-7-8-9-10-11-12-13/h2-13H2,1H3 CH$LINK: CAS 124-22-1 CH$LINK: INCHIKEY JRBPAEWTRLWTQC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109963.txt b/BAFG/MSBNK-BAFG-CSL2311109963.txt index 24de95e7e44..572414a19f0 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109963.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109963.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCN CH$IUPAC: InChI=1S/C12H27N/c1-2-3-4-5-6-7-8-9-10-11-12-13/h2-13H2,1H3 CH$LINK: CAS 124-22-1 CH$LINK: INCHIKEY JRBPAEWTRLWTQC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109964.txt b/BAFG/MSBNK-BAFG-CSL2311109964.txt index 9dbeb58ed38..47c61e50f96 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109964.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109964.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCCCCCCCN CH$IUPAC: InChI=1S/C12H27N/c1-2-3-4-5-6-7-8-9-10-11-12-13/h2-13H2,1H3 CH$LINK: CAS 124-22-1 CH$LINK: INCHIKEY JRBPAEWTRLWTQC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109965.txt b/BAFG/MSBNK-BAFG-CSL2311109965.txt index 599c4158707..fa467a4b2d1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109965.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109965.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NCC(COC1=CC=C(C=C1)CCOCC2CC2)O CH$IUPAC: InChI=1S/C18H29NO3/c1-14(2)19-11-17(20)13-22-18-7-5-15(6-8-18)9-10-21-12-16-3-4-16/h5-8,14,16-17,19-20H,3-4,9-13H2,1-2H3 CH$LINK: CAS 63659-18-7 CH$LINK: INCHIKEY NWIUTZDMDHAVTP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000139; Organic compounds; Benzenoids; Phenols; Tyrosols and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109966.txt b/BAFG/MSBNK-BAFG-CSL2311109966.txt index 0d50200af93..9ded4878201 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109966.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109966.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NCC(COC1=CC=C(C=C1)CCOCC2CC2)O CH$IUPAC: InChI=1S/C18H29NO3/c1-14(2)19-11-17(20)13-22-18-7-5-15(6-8-18)9-10-21-12-16-3-4-16/h5-8,14,16-17,19-20H,3-4,9-13H2,1-2H3 CH$LINK: CAS 63659-18-7 CH$LINK: INCHIKEY NWIUTZDMDHAVTP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000139; Organic compounds; Benzenoids; Phenols; Tyrosols and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109967.txt b/BAFG/MSBNK-BAFG-CSL2311109967.txt index 68f5b956edb..526d37586e2 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109967.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109967.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NCC(COC1=CC=C(C=C1)CCOCC2CC2)O CH$IUPAC: InChI=1S/C18H29NO3/c1-14(2)19-11-17(20)13-22-18-7-5-15(6-8-18)9-10-21-12-16-3-4-16/h5-8,14,16-17,19-20H,3-4,9-13H2,1-2H3 CH$LINK: CAS 63659-18-7 CH$LINK: INCHIKEY NWIUTZDMDHAVTP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000139; Organic compounds; Benzenoids; Phenols; Tyrosols and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109968.txt b/BAFG/MSBNK-BAFG-CSL2311109968.txt index 9523e475196..4ccdcdff528 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109968.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109968.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NCC(COC1=CC=C(C=C1)CCOCC2CC2)O CH$IUPAC: InChI=1S/C18H29NO3/c1-14(2)19-11-17(20)13-22-18-7-5-15(6-8-18)9-10-21-12-16-3-4-16/h5-8,14,16-17,19-20H,3-4,9-13H2,1-2H3 CH$LINK: CAS 63659-18-7 CH$LINK: INCHIKEY NWIUTZDMDHAVTP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000139; Organic compounds; Benzenoids; Phenols; Tyrosols and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109969.txt b/BAFG/MSBNK-BAFG-CSL2311109969.txt index 42e70bdddb0..b7e2d9a9c2f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109969.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109969.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NCC(COC1=CC=C(C=C1)CCOCC2CC2)O CH$IUPAC: InChI=1S/C18H29NO3/c1-14(2)19-11-17(20)13-22-18-7-5-15(6-8-18)9-10-21-12-16-3-4-16/h5-8,14,16-17,19-20H,3-4,9-13H2,1-2H3 CH$LINK: CAS 63659-18-7 CH$LINK: INCHIKEY NWIUTZDMDHAVTP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000139; Organic compounds; Benzenoids; Phenols; Tyrosols and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109970.txt b/BAFG/MSBNK-BAFG-CSL2311109970.txt index 316ea65ef3d..67091295bf9 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109970.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109970.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NCC(COC1=CC=C(C=C1)CCOCC2CC2)O CH$IUPAC: InChI=1S/C18H29NO3/c1-14(2)19-11-17(20)13-22-18-7-5-15(6-8-18)9-10-21-12-16-3-4-16/h5-8,14,16-17,19-20H,3-4,9-13H2,1-2H3 CH$LINK: CAS 63659-18-7 CH$LINK: INCHIKEY NWIUTZDMDHAVTP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000139; Organic compounds; Benzenoids; Phenols; Tyrosols and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109971.txt b/BAFG/MSBNK-BAFG-CSL2311109971.txt index 116f75c9003..a0dd53f1f15 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109971.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109971.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NCC(COC1=CC=C(C=C1)CCOCC2CC2)O CH$IUPAC: InChI=1S/C18H29NO3/c1-14(2)19-11-17(20)13-22-18-7-5-15(6-8-18)9-10-21-12-16-3-4-16/h5-8,14,16-17,19-20H,3-4,9-13H2,1-2H3 CH$LINK: CAS 63659-18-7 CH$LINK: INCHIKEY NWIUTZDMDHAVTP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000139; Organic compounds; Benzenoids; Phenols; Tyrosols and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109972.txt b/BAFG/MSBNK-BAFG-CSL2311109972.txt index 9ef3cc1e95c..c616d0c9050 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109972.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109972.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NCC(COC1=CC=C(C=C1)CCOCC2CC2)O CH$IUPAC: InChI=1S/C18H29NO3/c1-14(2)19-11-17(20)13-22-18-7-5-15(6-8-18)9-10-21-12-16-3-4-16/h5-8,14,16-17,19-20H,3-4,9-13H2,1-2H3 CH$LINK: CAS 63659-18-7 CH$LINK: INCHIKEY NWIUTZDMDHAVTP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000139; Organic compounds; Benzenoids; Phenols; Tyrosols and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109973.txt b/BAFG/MSBNK-BAFG-CSL2311109973.txt index 036401ed112..0d0220ff9d3 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109973.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109973.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NCC(COC1=CC=C(C=C1)CCOCC2CC2)O CH$IUPAC: InChI=1S/C18H29NO3/c1-14(2)19-11-17(20)13-22-18-7-5-15(6-8-18)9-10-21-12-16-3-4-16/h5-8,14,16-17,19-20H,3-4,9-13H2,1-2H3 CH$LINK: CAS 63659-18-7 CH$LINK: INCHIKEY NWIUTZDMDHAVTP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000139; Organic compounds; Benzenoids; Phenols; Tyrosols and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109974.txt b/BAFG/MSBNK-BAFG-CSL2311109974.txt index 92282bdba99..7072e201eb8 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109974.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109974.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NCC(COC1=CC=C(C=C1)CCOCC2CC2)O CH$IUPAC: InChI=1S/C18H29NO3/c1-14(2)19-11-17(20)13-22-18-7-5-15(6-8-18)9-10-21-12-16-3-4-16/h5-8,14,16-17,19-20H,3-4,9-13H2,1-2H3 CH$LINK: CAS 63659-18-7 CH$LINK: INCHIKEY NWIUTZDMDHAVTP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000139; Organic compounds; Benzenoids; Phenols; Tyrosols and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109975.txt b/BAFG/MSBNK-BAFG-CSL2311109975.txt index ad864fd307b..dcb35e83d46 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109975.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109975.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NCC(COC1=CC=C(C=C1)CCOCC2CC2)O CH$IUPAC: InChI=1S/C18H29NO3/c1-14(2)19-11-17(20)13-22-18-7-5-15(6-8-18)9-10-21-12-16-3-4-16/h5-8,14,16-17,19-20H,3-4,9-13H2,1-2H3 CH$LINK: CAS 63659-18-7 CH$LINK: INCHIKEY NWIUTZDMDHAVTP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000139; Organic compounds; Benzenoids; Phenols; Tyrosols and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109976.txt b/BAFG/MSBNK-BAFG-CSL2311109976.txt index e45e19a4234..4721b3dce2f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109976.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109976.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NCC(COC1=CC=C(C=C1)CCOCC2CC2)O CH$IUPAC: InChI=1S/C18H29NO3/c1-14(2)19-11-17(20)13-22-18-7-5-15(6-8-18)9-10-21-12-16-3-4-16/h5-8,14,16-17,19-20H,3-4,9-13H2,1-2H3 CH$LINK: CAS 63659-18-7 CH$LINK: INCHIKEY NWIUTZDMDHAVTP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000139; Organic compounds; Benzenoids; Phenols; Tyrosols and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109977.txt b/BAFG/MSBNK-BAFG-CSL2311109977.txt index 24e457d1cd7..c5651f08788 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109977.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109977.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NCC(COC1=CC=C(C=C1)CCOCC2CC2)O CH$IUPAC: InChI=1S/C18H29NO3/c1-14(2)19-11-17(20)13-22-18-7-5-15(6-8-18)9-10-21-12-16-3-4-16/h5-8,14,16-17,19-20H,3-4,9-13H2,1-2H3 CH$LINK: CAS 63659-18-7 CH$LINK: INCHIKEY NWIUTZDMDHAVTP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000139; Organic compounds; Benzenoids; Phenols; Tyrosols and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109978.txt b/BAFG/MSBNK-BAFG-CSL2311109978.txt index 033431a316c..9976eaaa9b0 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109978.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109978.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NCC(COC1=CC=C(C=C1)CCOCC2CC2)O CH$IUPAC: InChI=1S/C18H29NO3/c1-14(2)19-11-17(20)13-22-18-7-5-15(6-8-18)9-10-21-12-16-3-4-16/h5-8,14,16-17,19-20H,3-4,9-13H2,1-2H3 CH$LINK: CAS 63659-18-7 CH$LINK: INCHIKEY NWIUTZDMDHAVTP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000139; Organic compounds; Benzenoids; Phenols; Tyrosols and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109979.txt b/BAFG/MSBNK-BAFG-CSL2311109979.txt index 5dc7e7e1bec..220d402d724 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109979.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109979.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NCC(COC1=CC=C(C=C1)CCOCC2CC2)O CH$IUPAC: InChI=1S/C18H29NO3/c1-14(2)19-11-17(20)13-22-18-7-5-15(6-8-18)9-10-21-12-16-3-4-16/h5-8,14,16-17,19-20H,3-4,9-13H2,1-2H3 CH$LINK: CAS 63659-18-7 CH$LINK: INCHIKEY NWIUTZDMDHAVTP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000139; Organic compounds; Benzenoids; Phenols; Tyrosols and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109980.txt b/BAFG/MSBNK-BAFG-CSL2311109980.txt index 49d2fda41ae..b491ed087d1 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109980.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109980.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)NCC(COC1=CC=C(C=C1)CCOCC2CC2)O CH$IUPAC: InChI=1S/C18H29NO3/c1-14(2)19-11-17(20)13-22-18-7-5-15(6-8-18)9-10-21-12-16-3-4-16/h5-8,14,16-17,19-20H,3-4,9-13H2,1-2H3 CH$LINK: CAS 63659-18-7 CH$LINK: INCHIKEY NWIUTZDMDHAVTP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000139; Organic compounds; Benzenoids; Phenols; Tyrosols and derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109981.txt b/BAFG/MSBNK-BAFG-CSL2311109981.txt index 87a1d9d8751..fe4d8681f32 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109981.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109981.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)CCC=C1C2=CC=CC=C2COC3=CC=CC=C31 CH$IUPAC: InChI=1S/C19H21NO/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3 CH$LINK: CAS 1668-19-5 CH$LINK: INCHIKEY ODQWQRRAPPTVAG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001988; Organic compounds; Organoheterocyclic compounds; Benzoxepines; Dibenzoxepines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109982.txt b/BAFG/MSBNK-BAFG-CSL2311109982.txt index 68c7d8820aa..854345f95ce 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109982.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109982.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)CCC=C1C2=CC=CC=C2COC3=CC=CC=C31 CH$IUPAC: InChI=1S/C19H21NO/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3 CH$LINK: CAS 1668-19-5 CH$LINK: INCHIKEY ODQWQRRAPPTVAG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001988; Organic compounds; Organoheterocyclic compounds; Benzoxepines; Dibenzoxepines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109983.txt b/BAFG/MSBNK-BAFG-CSL2311109983.txt index 5d0fdc92c5b..e6850e1de9c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109983.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109983.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)CCC=C1C2=CC=CC=C2COC3=CC=CC=C31 CH$IUPAC: InChI=1S/C19H21NO/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3 CH$LINK: CAS 1668-19-5 CH$LINK: INCHIKEY ODQWQRRAPPTVAG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001988; Organic compounds; Organoheterocyclic compounds; Benzoxepines; Dibenzoxepines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109984.txt b/BAFG/MSBNK-BAFG-CSL2311109984.txt index eda7f8a9804..37218fada59 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109984.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109984.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)CCC=C1C2=CC=CC=C2COC3=CC=CC=C31 CH$IUPAC: InChI=1S/C19H21NO/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3 CH$LINK: CAS 1668-19-5 CH$LINK: INCHIKEY ODQWQRRAPPTVAG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001988; Organic compounds; Organoheterocyclic compounds; Benzoxepines; Dibenzoxepines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109985.txt b/BAFG/MSBNK-BAFG-CSL2311109985.txt index 5f5f5ca9a5f..687470e8967 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109985.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109985.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)CCC=C1C2=CC=CC=C2COC3=CC=CC=C31 CH$IUPAC: InChI=1S/C19H21NO/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3 CH$LINK: CAS 1668-19-5 CH$LINK: INCHIKEY ODQWQRRAPPTVAG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001988; Organic compounds; Organoheterocyclic compounds; Benzoxepines; Dibenzoxepines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109986.txt b/BAFG/MSBNK-BAFG-CSL2311109986.txt index f5b0c5eb2a6..c1769bcb773 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109986.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109986.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)CCC=C1C2=CC=CC=C2COC3=CC=CC=C31 CH$IUPAC: InChI=1S/C19H21NO/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3 CH$LINK: CAS 1668-19-5 CH$LINK: INCHIKEY ODQWQRRAPPTVAG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001988; Organic compounds; Organoheterocyclic compounds; Benzoxepines; Dibenzoxepines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109987.txt b/BAFG/MSBNK-BAFG-CSL2311109987.txt index ea1652e2891..9be2e0420f7 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109987.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109987.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)CCC=C1C2=CC=CC=C2COC3=CC=CC=C31 CH$IUPAC: InChI=1S/C19H21NO/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3 CH$LINK: CAS 1668-19-5 CH$LINK: INCHIKEY ODQWQRRAPPTVAG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001988; Organic compounds; Organoheterocyclic compounds; Benzoxepines; Dibenzoxepines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109988.txt b/BAFG/MSBNK-BAFG-CSL2311109988.txt index 87a17581142..405eb6bc26f 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109988.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109988.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)CCC=C1C2=CC=CC=C2COC3=CC=CC=C31 CH$IUPAC: InChI=1S/C19H21NO/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3 CH$LINK: CAS 1668-19-5 CH$LINK: INCHIKEY ODQWQRRAPPTVAG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001988; Organic compounds; Organoheterocyclic compounds; Benzoxepines; Dibenzoxepines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109989.txt b/BAFG/MSBNK-BAFG-CSL2311109989.txt index 870a8b81a20..cba543bbd5c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109989.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109989.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)CCC=C1C2=CC=CC=C2COC3=CC=CC=C31 CH$IUPAC: InChI=1S/C19H21NO/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3 CH$LINK: CAS 1668-19-5 CH$LINK: INCHIKEY ODQWQRRAPPTVAG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001988; Organic compounds; Organoheterocyclic compounds; Benzoxepines; Dibenzoxepines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109990.txt b/BAFG/MSBNK-BAFG-CSL2311109990.txt index 44ab55b1839..9799df67139 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109990.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109990.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)CCC=C1C2=CC=CC=C2COC3=CC=CC=C31 CH$IUPAC: InChI=1S/C19H21NO/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3 CH$LINK: CAS 1668-19-5 CH$LINK: INCHIKEY ODQWQRRAPPTVAG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001988; Organic compounds; Organoheterocyclic compounds; Benzoxepines; Dibenzoxepines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109991.txt b/BAFG/MSBNK-BAFG-CSL2311109991.txt index b603f47605c..a85419a9a11 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109991.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109991.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)CCC=C1C2=CC=CC=C2COC3=CC=CC=C31 CH$IUPAC: InChI=1S/C19H21NO/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3 CH$LINK: CAS 1668-19-5 CH$LINK: INCHIKEY ODQWQRRAPPTVAG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001988; Organic compounds; Organoheterocyclic compounds; Benzoxepines; Dibenzoxepines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109992.txt b/BAFG/MSBNK-BAFG-CSL2311109992.txt index 29eff966c08..5e5fd3ca8f4 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109992.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109992.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)CCC=C1C2=CC=CC=C2COC3=CC=CC=C31 CH$IUPAC: InChI=1S/C19H21NO/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3 CH$LINK: CAS 1668-19-5 CH$LINK: INCHIKEY ODQWQRRAPPTVAG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001988; Organic compounds; Organoheterocyclic compounds; Benzoxepines; Dibenzoxepines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109993.txt b/BAFG/MSBNK-BAFG-CSL2311109993.txt index d775a9bc512..fefb55a0370 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109993.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109993.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)CCC=C1C2=CC=CC=C2COC3=CC=CC=C31 CH$IUPAC: InChI=1S/C19H21NO/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3 CH$LINK: CAS 1668-19-5 CH$LINK: INCHIKEY ODQWQRRAPPTVAG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001988; Organic compounds; Organoheterocyclic compounds; Benzoxepines; Dibenzoxepines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109994.txt b/BAFG/MSBNK-BAFG-CSL2311109994.txt index 917a0096d75..736ad792767 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109994.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109994.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)CCC=C1C2=CC=CC=C2COC3=CC=CC=C31 CH$IUPAC: InChI=1S/C19H21NO/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3 CH$LINK: CAS 1668-19-5 CH$LINK: INCHIKEY ODQWQRRAPPTVAG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001988; Organic compounds; Organoheterocyclic compounds; Benzoxepines; Dibenzoxepines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109995.txt b/BAFG/MSBNK-BAFG-CSL2311109995.txt index 77b67411fe0..b8d9128f9b8 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109995.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109995.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)CCC=C1C2=CC=CC=C2COC3=CC=CC=C31 CH$IUPAC: InChI=1S/C19H21NO/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3 CH$LINK: CAS 1668-19-5 CH$LINK: INCHIKEY ODQWQRRAPPTVAG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001988; Organic compounds; Organoheterocyclic compounds; Benzoxepines; Dibenzoxepines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109996.txt b/BAFG/MSBNK-BAFG-CSL2311109996.txt index d1e3af2a810..57770314cfa 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109996.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109996.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(C)CCC=C1C2=CC=CC=C2COC3=CC=CC=C31 CH$IUPAC: InChI=1S/C19H21NO/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3 CH$LINK: CAS 1668-19-5 CH$LINK: INCHIKEY ODQWQRRAPPTVAG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001988; Organic compounds; Organoheterocyclic compounds; Benzoxepines; Dibenzoxepines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109997.txt b/BAFG/MSBNK-BAFG-CSL2311109997.txt index 5b10619a3c5..90010fee66c 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109997.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109997.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1C2C(C3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O CH$IUPAC: InChI=1S/C22H24N2O8/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29/h4-7,10,14-15,17,25-27,30,32H,1-3H3,(H2,23,31) CH$LINK: CAS 564-25-0 CH$LINK: INCHIKEY SGKRLCUYIXIAHR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000181; Organic compounds; Phenylpropanoids and polyketides; Tetracyclines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109998.txt b/BAFG/MSBNK-BAFG-CSL2311109998.txt index 55a22ee0d94..ec192a69d62 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109998.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109998.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1C2C(C3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O CH$IUPAC: InChI=1S/C22H24N2O8/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29/h4-7,10,14-15,17,25-27,30,32H,1-3H3,(H2,23,31) CH$LINK: CAS 564-25-0 CH$LINK: INCHIKEY SGKRLCUYIXIAHR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000181; Organic compounds; Phenylpropanoids and polyketides; Tetracyclines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL2311109999.txt b/BAFG/MSBNK-BAFG-CSL2311109999.txt index 1249377c8ad..09c72cfe283 100644 --- a/BAFG/MSBNK-BAFG-CSL2311109999.txt +++ b/BAFG/MSBNK-BAFG-CSL2311109999.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1C2C(C3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O CH$IUPAC: InChI=1S/C22H24N2O8/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29/h4-7,10,14-15,17,25-27,30,32H,1-3H3,(H2,23,31) CH$LINK: CAS 564-25-0 CH$LINK: INCHIKEY SGKRLCUYIXIAHR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000181; Organic compounds; Phenylpropanoids and polyketides; Tetracyclines AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011727798.txt b/BAFG/MSBNK-BAFG-CSL25011727798.txt index 9d9b708b8b6..bb6a71e445b 100644 --- a/BAFG/MSBNK-BAFG-CSL25011727798.txt +++ b/BAFG/MSBNK-BAFG-CSL25011727798.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(C)c1cc(cc(c1O)[N+](=O)[O-])[N+](=O)[O-] CH$IUPAC: InChI=1S/C10H12N2O5/c1-3-6(2)8-4-7(11(14)15)5-9(10(8)13)12(16)17/h4-6,13H,3H2,1-2H3 CH$LINK: CAS 88-85-7 CH$LINK: INCHIKEY OWZPCEFYPSAJFR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000141; Organic compounds; Benzenoids; Phenols; Nitrophenols AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011727799.txt b/BAFG/MSBNK-BAFG-CSL25011727799.txt index ddb67a73b1c..9c78c938f28 100644 --- a/BAFG/MSBNK-BAFG-CSL25011727799.txt +++ b/BAFG/MSBNK-BAFG-CSL25011727799.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(C)c1cc(cc(c1O)[N+](=O)[O-])[N+](=O)[O-] CH$IUPAC: InChI=1S/C10H12N2O5/c1-3-6(2)8-4-7(11(14)15)5-9(10(8)13)12(16)17/h4-6,13H,3H2,1-2H3 CH$LINK: CAS 88-85-7 CH$LINK: INCHIKEY OWZPCEFYPSAJFR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000141; Organic compounds; Benzenoids; Phenols; Nitrophenols AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011727800.txt b/BAFG/MSBNK-BAFG-CSL25011727800.txt index 3cc4125c1f1..5acf9854a12 100644 --- a/BAFG/MSBNK-BAFG-CSL25011727800.txt +++ b/BAFG/MSBNK-BAFG-CSL25011727800.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(C)c1cc(cc(c1O)[N+](=O)[O-])[N+](=O)[O-] CH$IUPAC: InChI=1S/C10H12N2O5/c1-3-6(2)8-4-7(11(14)15)5-9(10(8)13)12(16)17/h4-6,13H,3H2,1-2H3 CH$LINK: CAS 88-85-7 CH$LINK: INCHIKEY OWZPCEFYPSAJFR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000141; Organic compounds; Benzenoids; Phenols; Nitrophenols AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011727801.txt b/BAFG/MSBNK-BAFG-CSL25011727801.txt index 110f0d1aac5..24451258343 100644 --- a/BAFG/MSBNK-BAFG-CSL25011727801.txt +++ b/BAFG/MSBNK-BAFG-CSL25011727801.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(C)c1cc(cc(c1O)[N+](=O)[O-])[N+](=O)[O-] CH$IUPAC: InChI=1S/C10H12N2O5/c1-3-6(2)8-4-7(11(14)15)5-9(10(8)13)12(16)17/h4-6,13H,3H2,1-2H3 CH$LINK: CAS 88-85-7 CH$LINK: INCHIKEY OWZPCEFYPSAJFR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000141; Organic compounds; Benzenoids; Phenols; Nitrophenols AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011727802.txt b/BAFG/MSBNK-BAFG-CSL25011727802.txt index d1d5f0aea8b..bb05bc6b07a 100644 --- a/BAFG/MSBNK-BAFG-CSL25011727802.txt +++ b/BAFG/MSBNK-BAFG-CSL25011727802.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(C)c1cc(cc(c1O)[N+](=O)[O-])[N+](=O)[O-] CH$IUPAC: InChI=1S/C10H12N2O5/c1-3-6(2)8-4-7(11(14)15)5-9(10(8)13)12(16)17/h4-6,13H,3H2,1-2H3 CH$LINK: CAS 88-85-7 CH$LINK: INCHIKEY OWZPCEFYPSAJFR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000141; Organic compounds; Benzenoids; Phenols; Nitrophenols AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011727803.txt b/BAFG/MSBNK-BAFG-CSL25011727803.txt index 6491818171f..09c28ecda27 100644 --- a/BAFG/MSBNK-BAFG-CSL25011727803.txt +++ b/BAFG/MSBNK-BAFG-CSL25011727803.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(C)c1cc(cc(c1O)[N+](=O)[O-])[N+](=O)[O-] CH$IUPAC: InChI=1S/C10H12N2O5/c1-3-6(2)8-4-7(11(14)15)5-9(10(8)13)12(16)17/h4-6,13H,3H2,1-2H3 CH$LINK: CAS 88-85-7 CH$LINK: INCHIKEY OWZPCEFYPSAJFR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000141; Organic compounds; Benzenoids; Phenols; Nitrophenols AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011727804.txt b/BAFG/MSBNK-BAFG-CSL25011727804.txt index fd665ad34af..98a9acfa471 100644 --- a/BAFG/MSBNK-BAFG-CSL25011727804.txt +++ b/BAFG/MSBNK-BAFG-CSL25011727804.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(C)c1cc(cc(c1O)[N+](=O)[O-])[N+](=O)[O-] CH$IUPAC: InChI=1S/C10H12N2O5/c1-3-6(2)8-4-7(11(14)15)5-9(10(8)13)12(16)17/h4-6,13H,3H2,1-2H3 CH$LINK: CAS 88-85-7 CH$LINK: INCHIKEY OWZPCEFYPSAJFR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000141; Organic compounds; Benzenoids; Phenols; Nitrophenols AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011727805.txt b/BAFG/MSBNK-BAFG-CSL25011727805.txt index 8879af4c528..2bf83152b3e 100644 --- a/BAFG/MSBNK-BAFG-CSL25011727805.txt +++ b/BAFG/MSBNK-BAFG-CSL25011727805.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(C)c1cc(cc(c1O)[N+](=O)[O-])[N+](=O)[O-] CH$IUPAC: InChI=1S/C10H12N2O5/c1-3-6(2)8-4-7(11(14)15)5-9(10(8)13)12(16)17/h4-6,13H,3H2,1-2H3 CH$LINK: CAS 88-85-7 CH$LINK: INCHIKEY OWZPCEFYPSAJFR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000141; Organic compounds; Benzenoids; Phenols; Nitrophenols AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011727806.txt b/BAFG/MSBNK-BAFG-CSL25011727806.txt index f560f00d2b7..50af0faa3ee 100644 --- a/BAFG/MSBNK-BAFG-CSL25011727806.txt +++ b/BAFG/MSBNK-BAFG-CSL25011727806.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(C)c1cc(cc(c1O)[N+](=O)[O-])[N+](=O)[O-] CH$IUPAC: InChI=1S/C10H12N2O5/c1-3-6(2)8-4-7(11(14)15)5-9(10(8)13)12(16)17/h4-6,13H,3H2,1-2H3 CH$LINK: CAS 88-85-7 CH$LINK: INCHIKEY OWZPCEFYPSAJFR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000141; Organic compounds; Benzenoids; Phenols; Nitrophenols AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011727807.txt b/BAFG/MSBNK-BAFG-CSL25011727807.txt index 00f8aa1592c..3a338ebed72 100644 --- a/BAFG/MSBNK-BAFG-CSL25011727807.txt +++ b/BAFG/MSBNK-BAFG-CSL25011727807.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(C)c1cc(cc(c1O)[N+](=O)[O-])[N+](=O)[O-] CH$IUPAC: InChI=1S/C10H12N2O5/c1-3-6(2)8-4-7(11(14)15)5-9(10(8)13)12(16)17/h4-6,13H,3H2,1-2H3 CH$LINK: CAS 88-85-7 CH$LINK: INCHIKEY OWZPCEFYPSAJFR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000141; Organic compounds; Benzenoids; Phenols; Nitrophenols AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011727808.txt b/BAFG/MSBNK-BAFG-CSL25011727808.txt index c90d8fdb548..ed825904791 100644 --- a/BAFG/MSBNK-BAFG-CSL25011727808.txt +++ b/BAFG/MSBNK-BAFG-CSL25011727808.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(C)c1cc(cc(c1O)[N+](=O)[O-])[N+](=O)[O-] CH$IUPAC: InChI=1S/C10H12N2O5/c1-3-6(2)8-4-7(11(14)15)5-9(10(8)13)12(16)17/h4-6,13H,3H2,1-2H3 CH$LINK: CAS 88-85-7 CH$LINK: INCHIKEY OWZPCEFYPSAJFR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000141; Organic compounds; Benzenoids; Phenols; Nitrophenols AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011727809.txt b/BAFG/MSBNK-BAFG-CSL25011727809.txt index 784f37d51a2..64a2c8e5b4c 100644 --- a/BAFG/MSBNK-BAFG-CSL25011727809.txt +++ b/BAFG/MSBNK-BAFG-CSL25011727809.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(C)c1cc(cc(c1O)[N+](=O)[O-])[N+](=O)[O-] CH$IUPAC: InChI=1S/C10H12N2O5/c1-3-6(2)8-4-7(11(14)15)5-9(10(8)13)12(16)17/h4-6,13H,3H2,1-2H3 CH$LINK: CAS 88-85-7 CH$LINK: INCHIKEY OWZPCEFYPSAJFR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000141; Organic compounds; Benzenoids; Phenols; Nitrophenols AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011727810.txt b/BAFG/MSBNK-BAFG-CSL25011727810.txt index 7c8b300674b..11be2fb9afa 100644 --- a/BAFG/MSBNK-BAFG-CSL25011727810.txt +++ b/BAFG/MSBNK-BAFG-CSL25011727810.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(C)c1cc(cc(c1O)[N+](=O)[O-])[N+](=O)[O-] CH$IUPAC: InChI=1S/C10H12N2O5/c1-3-6(2)8-4-7(11(14)15)5-9(10(8)13)12(16)17/h4-6,13H,3H2,1-2H3 CH$LINK: CAS 88-85-7 CH$LINK: INCHIKEY OWZPCEFYPSAJFR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000141; Organic compounds; Benzenoids; Phenols; Nitrophenols AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011727811.txt b/BAFG/MSBNK-BAFG-CSL25011727811.txt index 81c80068634..43ad6e885d5 100644 --- a/BAFG/MSBNK-BAFG-CSL25011727811.txt +++ b/BAFG/MSBNK-BAFG-CSL25011727811.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(C)c1cc(cc(c1O)[N+](=O)[O-])[N+](=O)[O-] CH$IUPAC: InChI=1S/C10H12N2O5/c1-3-6(2)8-4-7(11(14)15)5-9(10(8)13)12(16)17/h4-6,13H,3H2,1-2H3 CH$LINK: CAS 88-85-7 CH$LINK: INCHIKEY OWZPCEFYPSAJFR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000141; Organic compounds; Benzenoids; Phenols; Nitrophenols AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011727812.txt b/BAFG/MSBNK-BAFG-CSL25011727812.txt index a98765c7200..6cb612e24b6 100644 --- a/BAFG/MSBNK-BAFG-CSL25011727812.txt +++ b/BAFG/MSBNK-BAFG-CSL25011727812.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(C)c1cc(cc(c1O)[N+](=O)[O-])[N+](=O)[O-] CH$IUPAC: InChI=1S/C10H12N2O5/c1-3-6(2)8-4-7(11(14)15)5-9(10(8)13)12(16)17/h4-6,13H,3H2,1-2H3 CH$LINK: CAS 88-85-7 CH$LINK: INCHIKEY OWZPCEFYPSAJFR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000141; Organic compounds; Benzenoids; Phenols; Nitrophenols AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011727813.txt b/BAFG/MSBNK-BAFG-CSL25011727813.txt index 9a782f05e5f..2cd917cc643 100644 --- a/BAFG/MSBNK-BAFG-CSL25011727813.txt +++ b/BAFG/MSBNK-BAFG-CSL25011727813.txt @@ -15,6 +15,7 @@ CH$SMILES: CCC(C)c1cc(cc(c1O)[N+](=O)[O-])[N+](=O)[O-] CH$IUPAC: InChI=1S/C10H12N2O5/c1-3-6(2)8-4-7(11(14)15)5-9(10(8)13)12(16)17/h4-6,13H,3H2,1-2H3 CH$LINK: CAS 88-85-7 CH$LINK: INCHIKEY OWZPCEFYPSAJFR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000141; Organic compounds; Benzenoids; Phenols; Nitrophenols AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011727814.txt b/BAFG/MSBNK-BAFG-CSL25011727814.txt index 2cbf9c0bc17..f73b08f6ffd 100644 --- a/BAFG/MSBNK-BAFG-CSL25011727814.txt +++ b/BAFG/MSBNK-BAFG-CSL25011727814.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=C(C(=NO1)C2=C(C=CC=C2Cl)Cl)C(=O)NC3C4N(C3=O)C(C(S4)(C)C)C(=O)O CH$IUPAC: InChI=1S/C19H17Cl2N3O5S/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28) CH$LINK: CAS 3116-76-5 CH$LINK: INCHIKEY YFAGHNZHGGCZAX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011727815.txt b/BAFG/MSBNK-BAFG-CSL25011727815.txt index c05f6d054c2..6be9661fe7f 100644 --- a/BAFG/MSBNK-BAFG-CSL25011727815.txt +++ b/BAFG/MSBNK-BAFG-CSL25011727815.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=C(C(=NO1)C2=C(C=CC=C2Cl)Cl)C(=O)NC3C4N(C3=O)C(C(S4)(C)C)C(=O)O CH$IUPAC: InChI=1S/C19H17Cl2N3O5S/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28) CH$LINK: CAS 3116-76-5 CH$LINK: INCHIKEY YFAGHNZHGGCZAX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011727816.txt b/BAFG/MSBNK-BAFG-CSL25011727816.txt index e60125f4d05..d7b8c353bf0 100644 --- a/BAFG/MSBNK-BAFG-CSL25011727816.txt +++ b/BAFG/MSBNK-BAFG-CSL25011727816.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=C(C(=NO1)C2=C(C=CC=C2Cl)Cl)C(=O)NC3C4N(C3=O)C(C(S4)(C)C)C(=O)O CH$IUPAC: InChI=1S/C19H17Cl2N3O5S/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28) CH$LINK: CAS 3116-76-5 CH$LINK: INCHIKEY YFAGHNZHGGCZAX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011727817.txt b/BAFG/MSBNK-BAFG-CSL25011727817.txt index 827803b9f2a..85c82b98bc5 100644 --- a/BAFG/MSBNK-BAFG-CSL25011727817.txt +++ b/BAFG/MSBNK-BAFG-CSL25011727817.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=C(C(=NO1)C2=C(C=CC=C2Cl)Cl)C(=O)NC3C4N(C3=O)C(C(S4)(C)C)C(=O)O CH$IUPAC: InChI=1S/C19H17Cl2N3O5S/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28) CH$LINK: CAS 3116-76-5 CH$LINK: INCHIKEY YFAGHNZHGGCZAX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011727818.txt b/BAFG/MSBNK-BAFG-CSL25011727818.txt index 1bd6482eeaa..82da2755ad2 100644 --- a/BAFG/MSBNK-BAFG-CSL25011727818.txt +++ b/BAFG/MSBNK-BAFG-CSL25011727818.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=C(C(=NO1)C2=C(C=CC=C2Cl)Cl)C(=O)NC3C4N(C3=O)C(C(S4)(C)C)C(=O)O CH$IUPAC: InChI=1S/C19H17Cl2N3O5S/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28) CH$LINK: CAS 3116-76-5 CH$LINK: INCHIKEY YFAGHNZHGGCZAX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011727819.txt b/BAFG/MSBNK-BAFG-CSL25011727819.txt index 892a236c7ea..5bf2d5baa9e 100644 --- a/BAFG/MSBNK-BAFG-CSL25011727819.txt +++ b/BAFG/MSBNK-BAFG-CSL25011727819.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=C(C(=NO1)C2=C(C=CC=C2Cl)Cl)C(=O)NC3C4N(C3=O)C(C(S4)(C)C)C(=O)O CH$IUPAC: InChI=1S/C19H17Cl2N3O5S/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28) CH$LINK: CAS 3116-76-5 CH$LINK: INCHIKEY YFAGHNZHGGCZAX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011727820.txt b/BAFG/MSBNK-BAFG-CSL25011727820.txt index bce0ecd4953..01aba8c4ca1 100644 --- a/BAFG/MSBNK-BAFG-CSL25011727820.txt +++ b/BAFG/MSBNK-BAFG-CSL25011727820.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=C(C(=NO1)C2=C(C=CC=C2Cl)Cl)C(=O)NC3C4N(C3=O)C(C(S4)(C)C)C(=O)O CH$IUPAC: InChI=1S/C19H17Cl2N3O5S/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28) CH$LINK: CAS 3116-76-5 CH$LINK: INCHIKEY YFAGHNZHGGCZAX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011727821.txt b/BAFG/MSBNK-BAFG-CSL25011727821.txt index ba017b39859..1a7327883d7 100644 --- a/BAFG/MSBNK-BAFG-CSL25011727821.txt +++ b/BAFG/MSBNK-BAFG-CSL25011727821.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=C(C(=NO1)C2=C(C=CC=C2Cl)Cl)C(=O)NC3C4N(C3=O)C(C(S4)(C)C)C(=O)O CH$IUPAC: InChI=1S/C19H17Cl2N3O5S/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28) CH$LINK: CAS 3116-76-5 CH$LINK: INCHIKEY YFAGHNZHGGCZAX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011727822.txt b/BAFG/MSBNK-BAFG-CSL25011727822.txt index 594e5a6ae0b..09c29914f10 100644 --- a/BAFG/MSBNK-BAFG-CSL25011727822.txt +++ b/BAFG/MSBNK-BAFG-CSL25011727822.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=C(C(=NO1)C2=C(C=CC=C2Cl)Cl)C(=O)NC3C4N(C3=O)C(C(S4)(C)C)C(=O)O CH$IUPAC: InChI=1S/C19H17Cl2N3O5S/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28) CH$LINK: CAS 3116-76-5 CH$LINK: INCHIKEY YFAGHNZHGGCZAX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011727823.txt b/BAFG/MSBNK-BAFG-CSL25011727823.txt index d9fd616e5e7..fca4d33e8d2 100644 --- a/BAFG/MSBNK-BAFG-CSL25011727823.txt +++ b/BAFG/MSBNK-BAFG-CSL25011727823.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=C(C(=NO1)C2=C(C=CC=C2Cl)Cl)C(=O)NC3C4N(C3=O)C(C(S4)(C)C)C(=O)O CH$IUPAC: InChI=1S/C19H17Cl2N3O5S/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28) CH$LINK: CAS 3116-76-5 CH$LINK: INCHIKEY YFAGHNZHGGCZAX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011727824.txt b/BAFG/MSBNK-BAFG-CSL25011727824.txt index ff9e5d591ca..133d326e0cd 100644 --- a/BAFG/MSBNK-BAFG-CSL25011727824.txt +++ b/BAFG/MSBNK-BAFG-CSL25011727824.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=C(C(=NO1)C2=C(C=CC=C2Cl)Cl)C(=O)NC3C4N(C3=O)C(C(S4)(C)C)C(=O)O CH$IUPAC: InChI=1S/C19H17Cl2N3O5S/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28) CH$LINK: CAS 3116-76-5 CH$LINK: INCHIKEY YFAGHNZHGGCZAX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011727825.txt b/BAFG/MSBNK-BAFG-CSL25011727825.txt index d2a218ddd6e..995286e6746 100644 --- a/BAFG/MSBNK-BAFG-CSL25011727825.txt +++ b/BAFG/MSBNK-BAFG-CSL25011727825.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=C(C(=NO1)C2=C(C=CC=C2Cl)Cl)C(=O)NC3C4N(C3=O)C(C(S4)(C)C)C(=O)O CH$IUPAC: InChI=1S/C19H17Cl2N3O5S/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28) CH$LINK: CAS 3116-76-5 CH$LINK: INCHIKEY YFAGHNZHGGCZAX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011727826.txt b/BAFG/MSBNK-BAFG-CSL25011727826.txt index 44483e2f580..4dedefb3db6 100644 --- a/BAFG/MSBNK-BAFG-CSL25011727826.txt +++ b/BAFG/MSBNK-BAFG-CSL25011727826.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=C(C(=NO1)C2=C(C=CC=C2Cl)Cl)C(=O)NC3C4N(C3=O)C(C(S4)(C)C)C(=O)O CH$IUPAC: InChI=1S/C19H17Cl2N3O5S/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28) CH$LINK: CAS 3116-76-5 CH$LINK: INCHIKEY YFAGHNZHGGCZAX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011727827.txt b/BAFG/MSBNK-BAFG-CSL25011727827.txt index 14624f3a819..dfadfdc51d2 100644 --- a/BAFG/MSBNK-BAFG-CSL25011727827.txt +++ b/BAFG/MSBNK-BAFG-CSL25011727827.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=C(C(=NO1)C2=C(C=CC=C2Cl)Cl)C(=O)NC3C4N(C3=O)C(C(S4)(C)C)C(=O)O CH$IUPAC: InChI=1S/C19H17Cl2N3O5S/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28) CH$LINK: CAS 3116-76-5 CH$LINK: INCHIKEY YFAGHNZHGGCZAX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011727828.txt b/BAFG/MSBNK-BAFG-CSL25011727828.txt index c579c54b8c3..7115dc4ecbd 100644 --- a/BAFG/MSBNK-BAFG-CSL25011727828.txt +++ b/BAFG/MSBNK-BAFG-CSL25011727828.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=C(C(=NO1)C2=C(C=CC=C2Cl)Cl)C(=O)NC3C4N(C3=O)C(C(S4)(C)C)C(=O)O CH$IUPAC: InChI=1S/C19H17Cl2N3O5S/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28) CH$LINK: CAS 3116-76-5 CH$LINK: INCHIKEY YFAGHNZHGGCZAX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011727829.txt b/BAFG/MSBNK-BAFG-CSL25011727829.txt index 09fe8b9edee..3e271dbc974 100644 --- a/BAFG/MSBNK-BAFG-CSL25011727829.txt +++ b/BAFG/MSBNK-BAFG-CSL25011727829.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=C(C(=NO1)C2=C(C=CC=C2Cl)Cl)C(=O)NC3C4N(C3=O)C(C(S4)(C)C)C(=O)O CH$IUPAC: InChI=1S/C19H17Cl2N3O5S/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28) CH$LINK: CAS 3116-76-5 CH$LINK: INCHIKEY YFAGHNZHGGCZAX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011727830.txt b/BAFG/MSBNK-BAFG-CSL25011727830.txt index c27c1ac1177..88a268d61e9 100644 --- a/BAFG/MSBNK-BAFG-CSL25011727830.txt +++ b/BAFG/MSBNK-BAFG-CSL25011727830.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCCCCOS(=O)(=O)O CH$IUPAC: InChI=1S/C14H30O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-19(15,16)17/h2-14H2,1H3,(H,15,16,17) CH$LINK: CAS 4754-44-3 CH$LINK: INCHIKEY URLJMZWTXZTZRR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003455; Organic compounds; Organic acids and derivatives; Organic sulfuric acids and derivatives; Sulfuric acid esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011727831.txt b/BAFG/MSBNK-BAFG-CSL25011727831.txt index 816c0ed166f..388e727bd1e 100644 --- a/BAFG/MSBNK-BAFG-CSL25011727831.txt +++ b/BAFG/MSBNK-BAFG-CSL25011727831.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCCCCOS(=O)(=O)O CH$IUPAC: InChI=1S/C14H30O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-19(15,16)17/h2-14H2,1H3,(H,15,16,17) CH$LINK: CAS 4754-44-3 CH$LINK: INCHIKEY URLJMZWTXZTZRR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003455; Organic compounds; Organic acids and derivatives; Organic sulfuric acids and derivatives; Sulfuric acid esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011727832.txt b/BAFG/MSBNK-BAFG-CSL25011727832.txt index b3831b4e32d..16846449b3a 100644 --- a/BAFG/MSBNK-BAFG-CSL25011727832.txt +++ b/BAFG/MSBNK-BAFG-CSL25011727832.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCCCCOS(=O)(=O)O CH$IUPAC: InChI=1S/C14H30O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-19(15,16)17/h2-14H2,1H3,(H,15,16,17) CH$LINK: CAS 4754-44-3 CH$LINK: INCHIKEY URLJMZWTXZTZRR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003455; Organic compounds; Organic acids and derivatives; Organic sulfuric acids and derivatives; Sulfuric acid esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011727833.txt b/BAFG/MSBNK-BAFG-CSL25011727833.txt index cdfe3ef38d6..3ef11f1c0e3 100644 --- a/BAFG/MSBNK-BAFG-CSL25011727833.txt +++ b/BAFG/MSBNK-BAFG-CSL25011727833.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCCCCOS(=O)(=O)O CH$IUPAC: InChI=1S/C14H30O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-19(15,16)17/h2-14H2,1H3,(H,15,16,17) CH$LINK: CAS 4754-44-3 CH$LINK: INCHIKEY URLJMZWTXZTZRR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003455; Organic compounds; Organic acids and derivatives; Organic sulfuric acids and derivatives; Sulfuric acid esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011727834.txt b/BAFG/MSBNK-BAFG-CSL25011727834.txt index 7fdc882c5c6..3a7a68af4ed 100644 --- a/BAFG/MSBNK-BAFG-CSL25011727834.txt +++ b/BAFG/MSBNK-BAFG-CSL25011727834.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCCCCOS(=O)(=O)O CH$IUPAC: InChI=1S/C14H30O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-19(15,16)17/h2-14H2,1H3,(H,15,16,17) CH$LINK: CAS 4754-44-3 CH$LINK: INCHIKEY URLJMZWTXZTZRR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003455; Organic compounds; Organic acids and derivatives; Organic sulfuric acids and derivatives; Sulfuric acid esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011727835.txt b/BAFG/MSBNK-BAFG-CSL25011727835.txt index 670519276a4..64d46537896 100644 --- a/BAFG/MSBNK-BAFG-CSL25011727835.txt +++ b/BAFG/MSBNK-BAFG-CSL25011727835.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCCCCOS(=O)(=O)O CH$IUPAC: InChI=1S/C14H30O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-19(15,16)17/h2-14H2,1H3,(H,15,16,17) CH$LINK: CAS 4754-44-3 CH$LINK: INCHIKEY URLJMZWTXZTZRR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003455; Organic compounds; Organic acids and derivatives; Organic sulfuric acids and derivatives; Sulfuric acid esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011727836.txt b/BAFG/MSBNK-BAFG-CSL25011727836.txt index a21d923bc0f..7772ce27f6f 100644 --- a/BAFG/MSBNK-BAFG-CSL25011727836.txt +++ b/BAFG/MSBNK-BAFG-CSL25011727836.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCCCCOS(=O)(=O)O CH$IUPAC: InChI=1S/C14H30O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-19(15,16)17/h2-14H2,1H3,(H,15,16,17) CH$LINK: CAS 4754-44-3 CH$LINK: INCHIKEY URLJMZWTXZTZRR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003455; Organic compounds; Organic acids and derivatives; Organic sulfuric acids and derivatives; Sulfuric acid esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011727837.txt b/BAFG/MSBNK-BAFG-CSL25011727837.txt index af0fc1a41d9..6fa22cbd80c 100644 --- a/BAFG/MSBNK-BAFG-CSL25011727837.txt +++ b/BAFG/MSBNK-BAFG-CSL25011727837.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCCCCOS(=O)(=O)O CH$IUPAC: InChI=1S/C14H30O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-19(15,16)17/h2-14H2,1H3,(H,15,16,17) CH$LINK: CAS 4754-44-3 CH$LINK: INCHIKEY URLJMZWTXZTZRR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003455; Organic compounds; Organic acids and derivatives; Organic sulfuric acids and derivatives; Sulfuric acid esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011727838.txt b/BAFG/MSBNK-BAFG-CSL25011727838.txt index 3682f62908d..8ea4f3ed2a2 100644 --- a/BAFG/MSBNK-BAFG-CSL25011727838.txt +++ b/BAFG/MSBNK-BAFG-CSL25011727838.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCCCCOS(=O)(=O)O CH$IUPAC: InChI=1S/C14H30O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-19(15,16)17/h2-14H2,1H3,(H,15,16,17) CH$LINK: CAS 4754-44-3 CH$LINK: INCHIKEY URLJMZWTXZTZRR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003455; Organic compounds; Organic acids and derivatives; Organic sulfuric acids and derivatives; Sulfuric acid esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011727839.txt b/BAFG/MSBNK-BAFG-CSL25011727839.txt index 236b7a41442..ab03023d862 100644 --- a/BAFG/MSBNK-BAFG-CSL25011727839.txt +++ b/BAFG/MSBNK-BAFG-CSL25011727839.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCCCCOS(=O)(=O)O CH$IUPAC: InChI=1S/C14H30O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-19(15,16)17/h2-14H2,1H3,(H,15,16,17) CH$LINK: CAS 4754-44-3 CH$LINK: INCHIKEY URLJMZWTXZTZRR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003455; Organic compounds; Organic acids and derivatives; Organic sulfuric acids and derivatives; Sulfuric acid esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011727840.txt b/BAFG/MSBNK-BAFG-CSL25011727840.txt index f1001673929..c4fd3c7cfc2 100644 --- a/BAFG/MSBNK-BAFG-CSL25011727840.txt +++ b/BAFG/MSBNK-BAFG-CSL25011727840.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCCCCOS(=O)(=O)O CH$IUPAC: InChI=1S/C14H30O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-19(15,16)17/h2-14H2,1H3,(H,15,16,17) CH$LINK: CAS 4754-44-3 CH$LINK: INCHIKEY URLJMZWTXZTZRR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003455; Organic compounds; Organic acids and derivatives; Organic sulfuric acids and derivatives; Sulfuric acid esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011727841.txt b/BAFG/MSBNK-BAFG-CSL25011727841.txt index c865678eb29..2a4a74c3b3e 100644 --- a/BAFG/MSBNK-BAFG-CSL25011727841.txt +++ b/BAFG/MSBNK-BAFG-CSL25011727841.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCCCCOS(=O)(=O)O CH$IUPAC: InChI=1S/C14H30O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-19(15,16)17/h2-14H2,1H3,(H,15,16,17) CH$LINK: CAS 4754-44-3 CH$LINK: INCHIKEY URLJMZWTXZTZRR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003455; Organic compounds; Organic acids and derivatives; Organic sulfuric acids and derivatives; Sulfuric acid esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011727842.txt b/BAFG/MSBNK-BAFG-CSL25011727842.txt index 8374417449e..892d7ab9abd 100644 --- a/BAFG/MSBNK-BAFG-CSL25011727842.txt +++ b/BAFG/MSBNK-BAFG-CSL25011727842.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCCCCOS(=O)(=O)O CH$IUPAC: InChI=1S/C14H30O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-19(15,16)17/h2-14H2,1H3,(H,15,16,17) CH$LINK: CAS 4754-44-3 CH$LINK: INCHIKEY URLJMZWTXZTZRR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003455; Organic compounds; Organic acids and derivatives; Organic sulfuric acids and derivatives; Sulfuric acid esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011727843.txt b/BAFG/MSBNK-BAFG-CSL25011727843.txt index bb39172cd0b..5033f482b59 100644 --- a/BAFG/MSBNK-BAFG-CSL25011727843.txt +++ b/BAFG/MSBNK-BAFG-CSL25011727843.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCCCCOS(=O)(=O)O CH$IUPAC: InChI=1S/C14H30O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-19(15,16)17/h2-14H2,1H3,(H,15,16,17) CH$LINK: CAS 4754-44-3 CH$LINK: INCHIKEY URLJMZWTXZTZRR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003455; Organic compounds; Organic acids and derivatives; Organic sulfuric acids and derivatives; Sulfuric acid esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011727844.txt b/BAFG/MSBNK-BAFG-CSL25011727844.txt index 3ec0deaac90..378dfa301b9 100644 --- a/BAFG/MSBNK-BAFG-CSL25011727844.txt +++ b/BAFG/MSBNK-BAFG-CSL25011727844.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCCCCOS(=O)(=O)O CH$IUPAC: InChI=1S/C14H30O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-19(15,16)17/h2-14H2,1H3,(H,15,16,17) CH$LINK: CAS 4754-44-3 CH$LINK: INCHIKEY URLJMZWTXZTZRR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003455; Organic compounds; Organic acids and derivatives; Organic sulfuric acids and derivatives; Sulfuric acid esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011727845.txt b/BAFG/MSBNK-BAFG-CSL25011727845.txt index 04d14b63ac1..f8e3c91269a 100644 --- a/BAFG/MSBNK-BAFG-CSL25011727845.txt +++ b/BAFG/MSBNK-BAFG-CSL25011727845.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCCCCOS(=O)(=O)O CH$IUPAC: InChI=1S/C14H30O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-19(15,16)17/h2-14H2,1H3,(H,15,16,17) CH$LINK: CAS 4754-44-3 CH$LINK: INCHIKEY URLJMZWTXZTZRR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003455; Organic compounds; Organic acids and derivatives; Organic sulfuric acids and derivatives; Sulfuric acid esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011727846.txt b/BAFG/MSBNK-BAFG-CSL25011727846.txt index f33608eb4fe..31b8cb80faa 100644 --- a/BAFG/MSBNK-BAFG-CSL25011727846.txt +++ b/BAFG/MSBNK-BAFG-CSL25011727846.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCCC1=CC=C(C=C1)S(=O)(=O)O CH$IUPAC: InChI=1S/C18H30O3S/c1-2-3-4-5-6-7-8-9-10-11-12-17-13-15-18(16-14-17)22(19,20)21/h13-16H,2-12H2,1H3,(H,19,20,21) CH$LINK: CAS 121-65-3 CH$LINK: INCHIKEY KWXICGTUELOLSQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000032; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011727847.txt b/BAFG/MSBNK-BAFG-CSL25011727847.txt index 3ac3ce4d3f3..77c5403ce01 100644 --- a/BAFG/MSBNK-BAFG-CSL25011727847.txt +++ b/BAFG/MSBNK-BAFG-CSL25011727847.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCCC1=CC=C(C=C1)S(=O)(=O)O CH$IUPAC: InChI=1S/C18H30O3S/c1-2-3-4-5-6-7-8-9-10-11-12-17-13-15-18(16-14-17)22(19,20)21/h13-16H,2-12H2,1H3,(H,19,20,21) CH$LINK: CAS 121-65-3 CH$LINK: INCHIKEY KWXICGTUELOLSQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000032; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011727848.txt b/BAFG/MSBNK-BAFG-CSL25011727848.txt index 7003652d3e2..b37f91bc101 100644 --- a/BAFG/MSBNK-BAFG-CSL25011727848.txt +++ b/BAFG/MSBNK-BAFG-CSL25011727848.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCCC1=CC=C(C=C1)S(=O)(=O)O CH$IUPAC: InChI=1S/C18H30O3S/c1-2-3-4-5-6-7-8-9-10-11-12-17-13-15-18(16-14-17)22(19,20)21/h13-16H,2-12H2,1H3,(H,19,20,21) CH$LINK: CAS 121-65-3 CH$LINK: INCHIKEY KWXICGTUELOLSQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000032; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011727849.txt b/BAFG/MSBNK-BAFG-CSL25011727849.txt index eaee92ac6a3..73e3de60c70 100644 --- a/BAFG/MSBNK-BAFG-CSL25011727849.txt +++ b/BAFG/MSBNK-BAFG-CSL25011727849.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCCC1=CC=C(C=C1)S(=O)(=O)O CH$IUPAC: InChI=1S/C18H30O3S/c1-2-3-4-5-6-7-8-9-10-11-12-17-13-15-18(16-14-17)22(19,20)21/h13-16H,2-12H2,1H3,(H,19,20,21) CH$LINK: CAS 121-65-3 CH$LINK: INCHIKEY KWXICGTUELOLSQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000032; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011727850.txt b/BAFG/MSBNK-BAFG-CSL25011727850.txt index bac515adfb8..8ff477da7c0 100644 --- a/BAFG/MSBNK-BAFG-CSL25011727850.txt +++ b/BAFG/MSBNK-BAFG-CSL25011727850.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCCC1=CC=C(C=C1)S(=O)(=O)O CH$IUPAC: InChI=1S/C18H30O3S/c1-2-3-4-5-6-7-8-9-10-11-12-17-13-15-18(16-14-17)22(19,20)21/h13-16H,2-12H2,1H3,(H,19,20,21) CH$LINK: CAS 121-65-3 CH$LINK: INCHIKEY KWXICGTUELOLSQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000032; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011727851.txt b/BAFG/MSBNK-BAFG-CSL25011727851.txt index a3036f46fd4..38b8fb6634b 100644 --- a/BAFG/MSBNK-BAFG-CSL25011727851.txt +++ b/BAFG/MSBNK-BAFG-CSL25011727851.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCCC1=CC=C(C=C1)S(=O)(=O)O CH$IUPAC: InChI=1S/C18H30O3S/c1-2-3-4-5-6-7-8-9-10-11-12-17-13-15-18(16-14-17)22(19,20)21/h13-16H,2-12H2,1H3,(H,19,20,21) CH$LINK: CAS 121-65-3 CH$LINK: INCHIKEY KWXICGTUELOLSQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000032; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011727852.txt b/BAFG/MSBNK-BAFG-CSL25011727852.txt index fc7f01ba361..340826f2f6a 100644 --- a/BAFG/MSBNK-BAFG-CSL25011727852.txt +++ b/BAFG/MSBNK-BAFG-CSL25011727852.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCCC1=CC=C(C=C1)S(=O)(=O)O CH$IUPAC: InChI=1S/C18H30O3S/c1-2-3-4-5-6-7-8-9-10-11-12-17-13-15-18(16-14-17)22(19,20)21/h13-16H,2-12H2,1H3,(H,19,20,21) CH$LINK: CAS 121-65-3 CH$LINK: INCHIKEY KWXICGTUELOLSQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000032; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011727853.txt b/BAFG/MSBNK-BAFG-CSL25011727853.txt index 2315a680443..854c4530f24 100644 --- a/BAFG/MSBNK-BAFG-CSL25011727853.txt +++ b/BAFG/MSBNK-BAFG-CSL25011727853.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCCC1=CC=C(C=C1)S(=O)(=O)O CH$IUPAC: InChI=1S/C18H30O3S/c1-2-3-4-5-6-7-8-9-10-11-12-17-13-15-18(16-14-17)22(19,20)21/h13-16H,2-12H2,1H3,(H,19,20,21) CH$LINK: CAS 121-65-3 CH$LINK: INCHIKEY KWXICGTUELOLSQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000032; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011727854.txt b/BAFG/MSBNK-BAFG-CSL25011727854.txt index 57b3836fb80..b5e4e9001a1 100644 --- a/BAFG/MSBNK-BAFG-CSL25011727854.txt +++ b/BAFG/MSBNK-BAFG-CSL25011727854.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCCC1=CC=C(C=C1)S(=O)(=O)O CH$IUPAC: InChI=1S/C18H30O3S/c1-2-3-4-5-6-7-8-9-10-11-12-17-13-15-18(16-14-17)22(19,20)21/h13-16H,2-12H2,1H3,(H,19,20,21) CH$LINK: CAS 121-65-3 CH$LINK: INCHIKEY KWXICGTUELOLSQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000032; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011727855.txt b/BAFG/MSBNK-BAFG-CSL25011727855.txt index 9680d3895af..bcebb689158 100644 --- a/BAFG/MSBNK-BAFG-CSL25011727855.txt +++ b/BAFG/MSBNK-BAFG-CSL25011727855.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCCC1=CC=C(C=C1)S(=O)(=O)O CH$IUPAC: InChI=1S/C18H30O3S/c1-2-3-4-5-6-7-8-9-10-11-12-17-13-15-18(16-14-17)22(19,20)21/h13-16H,2-12H2,1H3,(H,19,20,21) CH$LINK: CAS 121-65-3 CH$LINK: INCHIKEY KWXICGTUELOLSQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000032; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011727856.txt b/BAFG/MSBNK-BAFG-CSL25011727856.txt index 33ea7ae0ebe..53a135c08d6 100644 --- a/BAFG/MSBNK-BAFG-CSL25011727856.txt +++ b/BAFG/MSBNK-BAFG-CSL25011727856.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCCC1=CC=C(C=C1)S(=O)(=O)O CH$IUPAC: InChI=1S/C18H30O3S/c1-2-3-4-5-6-7-8-9-10-11-12-17-13-15-18(16-14-17)22(19,20)21/h13-16H,2-12H2,1H3,(H,19,20,21) CH$LINK: CAS 121-65-3 CH$LINK: INCHIKEY KWXICGTUELOLSQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000032; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011727857.txt b/BAFG/MSBNK-BAFG-CSL25011727857.txt index 9c7833a98ce..e105f095fcc 100644 --- a/BAFG/MSBNK-BAFG-CSL25011727857.txt +++ b/BAFG/MSBNK-BAFG-CSL25011727857.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCCC1=CC=C(C=C1)S(=O)(=O)O CH$IUPAC: InChI=1S/C18H30O3S/c1-2-3-4-5-6-7-8-9-10-11-12-17-13-15-18(16-14-17)22(19,20)21/h13-16H,2-12H2,1H3,(H,19,20,21) CH$LINK: CAS 121-65-3 CH$LINK: INCHIKEY KWXICGTUELOLSQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000032; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011727858.txt b/BAFG/MSBNK-BAFG-CSL25011727858.txt index e78d44654b4..c8234414b2c 100644 --- a/BAFG/MSBNK-BAFG-CSL25011727858.txt +++ b/BAFG/MSBNK-BAFG-CSL25011727858.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCCC1=CC=C(C=C1)S(=O)(=O)O CH$IUPAC: InChI=1S/C18H30O3S/c1-2-3-4-5-6-7-8-9-10-11-12-17-13-15-18(16-14-17)22(19,20)21/h13-16H,2-12H2,1H3,(H,19,20,21) CH$LINK: CAS 121-65-3 CH$LINK: INCHIKEY KWXICGTUELOLSQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000032; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011727859.txt b/BAFG/MSBNK-BAFG-CSL25011727859.txt index c209e2de985..cc4e599d33e 100644 --- a/BAFG/MSBNK-BAFG-CSL25011727859.txt +++ b/BAFG/MSBNK-BAFG-CSL25011727859.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCCC1=CC=C(C=C1)S(=O)(=O)O CH$IUPAC: InChI=1S/C18H30O3S/c1-2-3-4-5-6-7-8-9-10-11-12-17-13-15-18(16-14-17)22(19,20)21/h13-16H,2-12H2,1H3,(H,19,20,21) CH$LINK: CAS 121-65-3 CH$LINK: INCHIKEY KWXICGTUELOLSQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000032; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011727860.txt b/BAFG/MSBNK-BAFG-CSL25011727860.txt index fb6295deb75..adea2b5606d 100644 --- a/BAFG/MSBNK-BAFG-CSL25011727860.txt +++ b/BAFG/MSBNK-BAFG-CSL25011727860.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)C=CC3=CC=CC=C3N2 CH$IUPAC: InChI=1S/C14H11N/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)15-13/h1-10,15H CH$LINK: CAS 256-96-2 CH$LINK: INCHIKEY LCGTWRLJTMHIQZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000320; Organic compounds; Organoheterocyclic compounds; Benzazepines; Dibenzazepines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011727861.txt b/BAFG/MSBNK-BAFG-CSL25011727861.txt index f7521bdb96a..8b288505aa6 100644 --- a/BAFG/MSBNK-BAFG-CSL25011727861.txt +++ b/BAFG/MSBNK-BAFG-CSL25011727861.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)C=CC3=CC=CC=C3N2 CH$IUPAC: InChI=1S/C14H11N/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)15-13/h1-10,15H CH$LINK: CAS 256-96-2 CH$LINK: INCHIKEY LCGTWRLJTMHIQZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000320; Organic compounds; Organoheterocyclic compounds; Benzazepines; Dibenzazepines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011727862.txt b/BAFG/MSBNK-BAFG-CSL25011727862.txt index e6f775e401f..8d48882313d 100644 --- a/BAFG/MSBNK-BAFG-CSL25011727862.txt +++ b/BAFG/MSBNK-BAFG-CSL25011727862.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)C=CC3=CC=CC=C3N2 CH$IUPAC: InChI=1S/C14H11N/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)15-13/h1-10,15H CH$LINK: CAS 256-96-2 CH$LINK: INCHIKEY LCGTWRLJTMHIQZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000320; Organic compounds; Organoheterocyclic compounds; Benzazepines; Dibenzazepines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011727863.txt b/BAFG/MSBNK-BAFG-CSL25011727863.txt index 8336884b19c..5fa9a237387 100644 --- a/BAFG/MSBNK-BAFG-CSL25011727863.txt +++ b/BAFG/MSBNK-BAFG-CSL25011727863.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)C=CC3=CC=CC=C3N2 CH$IUPAC: InChI=1S/C14H11N/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)15-13/h1-10,15H CH$LINK: CAS 256-96-2 CH$LINK: INCHIKEY LCGTWRLJTMHIQZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000320; Organic compounds; Organoheterocyclic compounds; Benzazepines; Dibenzazepines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011727864.txt b/BAFG/MSBNK-BAFG-CSL25011727864.txt index 5f8dd0fb878..69279723b8b 100644 --- a/BAFG/MSBNK-BAFG-CSL25011727864.txt +++ b/BAFG/MSBNK-BAFG-CSL25011727864.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)C=CC3=CC=CC=C3N2 CH$IUPAC: InChI=1S/C14H11N/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)15-13/h1-10,15H CH$LINK: CAS 256-96-2 CH$LINK: INCHIKEY LCGTWRLJTMHIQZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000320; Organic compounds; Organoheterocyclic compounds; Benzazepines; Dibenzazepines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011727865.txt b/BAFG/MSBNK-BAFG-CSL25011727865.txt index 9feb69792d6..5c3fa77a6bd 100644 --- a/BAFG/MSBNK-BAFG-CSL25011727865.txt +++ b/BAFG/MSBNK-BAFG-CSL25011727865.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)C=CC3=CC=CC=C3N2 CH$IUPAC: InChI=1S/C14H11N/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)15-13/h1-10,15H CH$LINK: CAS 256-96-2 CH$LINK: INCHIKEY LCGTWRLJTMHIQZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000320; Organic compounds; Organoheterocyclic compounds; Benzazepines; Dibenzazepines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011727866.txt b/BAFG/MSBNK-BAFG-CSL25011727866.txt index de51693dbc3..0ed9d5fd3e9 100644 --- a/BAFG/MSBNK-BAFG-CSL25011727866.txt +++ b/BAFG/MSBNK-BAFG-CSL25011727866.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)C=CC3=CC=CC=C3N2 CH$IUPAC: InChI=1S/C14H11N/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)15-13/h1-10,15H CH$LINK: CAS 256-96-2 CH$LINK: INCHIKEY LCGTWRLJTMHIQZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000320; Organic compounds; Organoheterocyclic compounds; Benzazepines; Dibenzazepines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011727867.txt b/BAFG/MSBNK-BAFG-CSL25011727867.txt index b08398e2afc..baf3038a9f0 100644 --- a/BAFG/MSBNK-BAFG-CSL25011727867.txt +++ b/BAFG/MSBNK-BAFG-CSL25011727867.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)C=CC3=CC=CC=C3N2 CH$IUPAC: InChI=1S/C14H11N/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)15-13/h1-10,15H CH$LINK: CAS 256-96-2 CH$LINK: INCHIKEY LCGTWRLJTMHIQZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000320; Organic compounds; Organoheterocyclic compounds; Benzazepines; Dibenzazepines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011727868.txt b/BAFG/MSBNK-BAFG-CSL25011727868.txt index 4e6d27ac4cb..f8b943e9fe4 100644 --- a/BAFG/MSBNK-BAFG-CSL25011727868.txt +++ b/BAFG/MSBNK-BAFG-CSL25011727868.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)C=CC3=CC=CC=C3N2 CH$IUPAC: InChI=1S/C14H11N/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)15-13/h1-10,15H CH$LINK: CAS 256-96-2 CH$LINK: INCHIKEY LCGTWRLJTMHIQZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000320; Organic compounds; Organoheterocyclic compounds; Benzazepines; Dibenzazepines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011727869.txt b/BAFG/MSBNK-BAFG-CSL25011727869.txt index 7f1ca498071..b9ccfd2cbf4 100644 --- a/BAFG/MSBNK-BAFG-CSL25011727869.txt +++ b/BAFG/MSBNK-BAFG-CSL25011727869.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)C=CC3=CC=CC=C3N2 CH$IUPAC: InChI=1S/C14H11N/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)15-13/h1-10,15H CH$LINK: CAS 256-96-2 CH$LINK: INCHIKEY LCGTWRLJTMHIQZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000320; Organic compounds; Organoheterocyclic compounds; Benzazepines; Dibenzazepines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011727870.txt b/BAFG/MSBNK-BAFG-CSL25011727870.txt index 9e30a192a86..1d2317feadb 100644 --- a/BAFG/MSBNK-BAFG-CSL25011727870.txt +++ b/BAFG/MSBNK-BAFG-CSL25011727870.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)C=CC3=CC=CC=C3N2 CH$IUPAC: InChI=1S/C14H11N/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)15-13/h1-10,15H CH$LINK: CAS 256-96-2 CH$LINK: INCHIKEY LCGTWRLJTMHIQZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000320; Organic compounds; Organoheterocyclic compounds; Benzazepines; Dibenzazepines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011727871.txt b/BAFG/MSBNK-BAFG-CSL25011727871.txt index ae27ea2487b..9e32b428124 100644 --- a/BAFG/MSBNK-BAFG-CSL25011727871.txt +++ b/BAFG/MSBNK-BAFG-CSL25011727871.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)C=CC3=CC=CC=C3N2 CH$IUPAC: InChI=1S/C14H11N/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)15-13/h1-10,15H CH$LINK: CAS 256-96-2 CH$LINK: INCHIKEY LCGTWRLJTMHIQZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000320; Organic compounds; Organoheterocyclic compounds; Benzazepines; Dibenzazepines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011727872.txt b/BAFG/MSBNK-BAFG-CSL25011727872.txt index 13a51327755..b2a7edf678d 100644 --- a/BAFG/MSBNK-BAFG-CSL25011727872.txt +++ b/BAFG/MSBNK-BAFG-CSL25011727872.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)C=CC3=CC=CC=C3N2 CH$IUPAC: InChI=1S/C14H11N/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)15-13/h1-10,15H CH$LINK: CAS 256-96-2 CH$LINK: INCHIKEY LCGTWRLJTMHIQZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000320; Organic compounds; Organoheterocyclic compounds; Benzazepines; Dibenzazepines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011727873.txt b/BAFG/MSBNK-BAFG-CSL25011727873.txt index deff792b8ed..aaf49276bb3 100644 --- a/BAFG/MSBNK-BAFG-CSL25011727873.txt +++ b/BAFG/MSBNK-BAFG-CSL25011727873.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)C=CC3=CC=CC=C3N2 CH$IUPAC: InChI=1S/C14H11N/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)15-13/h1-10,15H CH$LINK: CAS 256-96-2 CH$LINK: INCHIKEY LCGTWRLJTMHIQZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000320; Organic compounds; Organoheterocyclic compounds; Benzazepines; Dibenzazepines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011727874.txt b/BAFG/MSBNK-BAFG-CSL25011727874.txt index e62a95ab188..3348ae166d4 100644 --- a/BAFG/MSBNK-BAFG-CSL25011727874.txt +++ b/BAFG/MSBNK-BAFG-CSL25011727874.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)C=CC3=CC=CC=C3N2 CH$IUPAC: InChI=1S/C14H11N/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)15-13/h1-10,15H CH$LINK: CAS 256-96-2 CH$LINK: INCHIKEY LCGTWRLJTMHIQZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000320; Organic compounds; Organoheterocyclic compounds; Benzazepines; Dibenzazepines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011727875.txt b/BAFG/MSBNK-BAFG-CSL25011727875.txt index 86e442c4108..25bb67d9141 100644 --- a/BAFG/MSBNK-BAFG-CSL25011727875.txt +++ b/BAFG/MSBNK-BAFG-CSL25011727875.txt @@ -15,6 +15,7 @@ CH$SMILES: C1=CC=C2C(=C1)C=CC3=CC=CC=C3N2 CH$IUPAC: InChI=1S/C14H11N/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)15-13/h1-10,15H CH$LINK: CAS 256-96-2 CH$LINK: INCHIKEY LCGTWRLJTMHIQZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000320; Organic compounds; Organoheterocyclic compounds; Benzazepines; Dibenzazepines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011727876.txt b/BAFG/MSBNK-BAFG-CSL25011727876.txt index 326e8f278b5..c4f25926949 100644 --- a/BAFG/MSBNK-BAFG-CSL25011727876.txt +++ b/BAFG/MSBNK-BAFG-CSL25011727876.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C1CC1)C(CN2C=NC=N2)(C3=CC=C(C=C3)Cl)O CH$IUPAC: InChI=1S/C15H18ClN3O/c1-11(12-2-3-12)15(20,8-19-10-17-9-18-19)13-4-6-14(16)7-5-13/h4-7,9-12,20H,2-3,8H2,1H3 CH$LINK: CAS 94361-06-5 CH$LINK: INCHIKEY UFNOUKDBUJZYDE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002811; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylpropanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011727877.txt b/BAFG/MSBNK-BAFG-CSL25011727877.txt index 7fcfff18abd..b0d9d7e5360 100644 --- a/BAFG/MSBNK-BAFG-CSL25011727877.txt +++ b/BAFG/MSBNK-BAFG-CSL25011727877.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C1CC1)C(CN2C=NC=N2)(C3=CC=C(C=C3)Cl)O CH$IUPAC: InChI=1S/C15H18ClN3O/c1-11(12-2-3-12)15(20,8-19-10-17-9-18-19)13-4-6-14(16)7-5-13/h4-7,9-12,20H,2-3,8H2,1H3 CH$LINK: CAS 94361-06-5 CH$LINK: INCHIKEY UFNOUKDBUJZYDE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002811; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylpropanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011727878.txt b/BAFG/MSBNK-BAFG-CSL25011727878.txt index 957b0630b7c..d242f77d52b 100644 --- a/BAFG/MSBNK-BAFG-CSL25011727878.txt +++ b/BAFG/MSBNK-BAFG-CSL25011727878.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C1CC1)C(CN2C=NC=N2)(C3=CC=C(C=C3)Cl)O CH$IUPAC: InChI=1S/C15H18ClN3O/c1-11(12-2-3-12)15(20,8-19-10-17-9-18-19)13-4-6-14(16)7-5-13/h4-7,9-12,20H,2-3,8H2,1H3 CH$LINK: CAS 94361-06-5 CH$LINK: INCHIKEY UFNOUKDBUJZYDE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002811; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylpropanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011727879.txt b/BAFG/MSBNK-BAFG-CSL25011727879.txt index 4f41faac11e..08e97a0e900 100644 --- a/BAFG/MSBNK-BAFG-CSL25011727879.txt +++ b/BAFG/MSBNK-BAFG-CSL25011727879.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C1CC1)C(CN2C=NC=N2)(C3=CC=C(C=C3)Cl)O CH$IUPAC: InChI=1S/C15H18ClN3O/c1-11(12-2-3-12)15(20,8-19-10-17-9-18-19)13-4-6-14(16)7-5-13/h4-7,9-12,20H,2-3,8H2,1H3 CH$LINK: CAS 94361-06-5 CH$LINK: INCHIKEY UFNOUKDBUJZYDE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002811; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylpropanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011727880.txt b/BAFG/MSBNK-BAFG-CSL25011727880.txt index 031e325d086..985b1101d2d 100644 --- a/BAFG/MSBNK-BAFG-CSL25011727880.txt +++ b/BAFG/MSBNK-BAFG-CSL25011727880.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C1CC1)C(CN2C=NC=N2)(C3=CC=C(C=C3)Cl)O CH$IUPAC: InChI=1S/C15H18ClN3O/c1-11(12-2-3-12)15(20,8-19-10-17-9-18-19)13-4-6-14(16)7-5-13/h4-7,9-12,20H,2-3,8H2,1H3 CH$LINK: CAS 94361-06-5 CH$LINK: INCHIKEY UFNOUKDBUJZYDE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002811; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylpropanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011727881.txt b/BAFG/MSBNK-BAFG-CSL25011727881.txt index 865893c4246..dd26666979f 100644 --- a/BAFG/MSBNK-BAFG-CSL25011727881.txt +++ b/BAFG/MSBNK-BAFG-CSL25011727881.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C1CC1)C(CN2C=NC=N2)(C3=CC=C(C=C3)Cl)O CH$IUPAC: InChI=1S/C15H18ClN3O/c1-11(12-2-3-12)15(20,8-19-10-17-9-18-19)13-4-6-14(16)7-5-13/h4-7,9-12,20H,2-3,8H2,1H3 CH$LINK: CAS 94361-06-5 CH$LINK: INCHIKEY UFNOUKDBUJZYDE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002811; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylpropanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011727882.txt b/BAFG/MSBNK-BAFG-CSL25011727882.txt index 7af60f8a3f5..1c4a513af65 100644 --- a/BAFG/MSBNK-BAFG-CSL25011727882.txt +++ b/BAFG/MSBNK-BAFG-CSL25011727882.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C1CC1)C(CN2C=NC=N2)(C3=CC=C(C=C3)Cl)O CH$IUPAC: InChI=1S/C15H18ClN3O/c1-11(12-2-3-12)15(20,8-19-10-17-9-18-19)13-4-6-14(16)7-5-13/h4-7,9-12,20H,2-3,8H2,1H3 CH$LINK: CAS 94361-06-5 CH$LINK: INCHIKEY UFNOUKDBUJZYDE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002811; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylpropanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011727883.txt b/BAFG/MSBNK-BAFG-CSL25011727883.txt index 550d7521c7c..dd9f75097b5 100644 --- a/BAFG/MSBNK-BAFG-CSL25011727883.txt +++ b/BAFG/MSBNK-BAFG-CSL25011727883.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C1CC1)C(CN2C=NC=N2)(C3=CC=C(C=C3)Cl)O CH$IUPAC: InChI=1S/C15H18ClN3O/c1-11(12-2-3-12)15(20,8-19-10-17-9-18-19)13-4-6-14(16)7-5-13/h4-7,9-12,20H,2-3,8H2,1H3 CH$LINK: CAS 94361-06-5 CH$LINK: INCHIKEY UFNOUKDBUJZYDE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002811; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylpropanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011727884.txt b/BAFG/MSBNK-BAFG-CSL25011727884.txt index 9416685a90d..3227ddbab31 100644 --- a/BAFG/MSBNK-BAFG-CSL25011727884.txt +++ b/BAFG/MSBNK-BAFG-CSL25011727884.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C1CC1)C(CN2C=NC=N2)(C3=CC=C(C=C3)Cl)O CH$IUPAC: InChI=1S/C15H18ClN3O/c1-11(12-2-3-12)15(20,8-19-10-17-9-18-19)13-4-6-14(16)7-5-13/h4-7,9-12,20H,2-3,8H2,1H3 CH$LINK: CAS 94361-06-5 CH$LINK: INCHIKEY UFNOUKDBUJZYDE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002811; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylpropanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011727885.txt b/BAFG/MSBNK-BAFG-CSL25011727885.txt index bc21f1d5090..8c0fdd7a471 100644 --- a/BAFG/MSBNK-BAFG-CSL25011727885.txt +++ b/BAFG/MSBNK-BAFG-CSL25011727885.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C1CC1)C(CN2C=NC=N2)(C3=CC=C(C=C3)Cl)O CH$IUPAC: InChI=1S/C15H18ClN3O/c1-11(12-2-3-12)15(20,8-19-10-17-9-18-19)13-4-6-14(16)7-5-13/h4-7,9-12,20H,2-3,8H2,1H3 CH$LINK: CAS 94361-06-5 CH$LINK: INCHIKEY UFNOUKDBUJZYDE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002811; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylpropanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011727886.txt b/BAFG/MSBNK-BAFG-CSL25011727886.txt index 7b76fadb3e4..01f1ee82046 100644 --- a/BAFG/MSBNK-BAFG-CSL25011727886.txt +++ b/BAFG/MSBNK-BAFG-CSL25011727886.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C1CC1)C(CN2C=NC=N2)(C3=CC=C(C=C3)Cl)O CH$IUPAC: InChI=1S/C15H18ClN3O/c1-11(12-2-3-12)15(20,8-19-10-17-9-18-19)13-4-6-14(16)7-5-13/h4-7,9-12,20H,2-3,8H2,1H3 CH$LINK: CAS 94361-06-5 CH$LINK: INCHIKEY UFNOUKDBUJZYDE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002811; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylpropanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011727887.txt b/BAFG/MSBNK-BAFG-CSL25011727887.txt index 8b1a49d24f6..ffd75f3d354 100644 --- a/BAFG/MSBNK-BAFG-CSL25011727887.txt +++ b/BAFG/MSBNK-BAFG-CSL25011727887.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C1CC1)C(CN2C=NC=N2)(C3=CC=C(C=C3)Cl)O CH$IUPAC: InChI=1S/C15H18ClN3O/c1-11(12-2-3-12)15(20,8-19-10-17-9-18-19)13-4-6-14(16)7-5-13/h4-7,9-12,20H,2-3,8H2,1H3 CH$LINK: CAS 94361-06-5 CH$LINK: INCHIKEY UFNOUKDBUJZYDE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002811; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylpropanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011727888.txt b/BAFG/MSBNK-BAFG-CSL25011727888.txt index 89615b3fd96..d3d5f156a7a 100644 --- a/BAFG/MSBNK-BAFG-CSL25011727888.txt +++ b/BAFG/MSBNK-BAFG-CSL25011727888.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C1CC1)C(CN2C=NC=N2)(C3=CC=C(C=C3)Cl)O CH$IUPAC: InChI=1S/C15H18ClN3O/c1-11(12-2-3-12)15(20,8-19-10-17-9-18-19)13-4-6-14(16)7-5-13/h4-7,9-12,20H,2-3,8H2,1H3 CH$LINK: CAS 94361-06-5 CH$LINK: INCHIKEY UFNOUKDBUJZYDE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002811; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylpropanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011727889.txt b/BAFG/MSBNK-BAFG-CSL25011727889.txt index 5fc6c7fd775..87d40439535 100644 --- a/BAFG/MSBNK-BAFG-CSL25011727889.txt +++ b/BAFG/MSBNK-BAFG-CSL25011727889.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C1CC1)C(CN2C=NC=N2)(C3=CC=C(C=C3)Cl)O CH$IUPAC: InChI=1S/C15H18ClN3O/c1-11(12-2-3-12)15(20,8-19-10-17-9-18-19)13-4-6-14(16)7-5-13/h4-7,9-12,20H,2-3,8H2,1H3 CH$LINK: CAS 94361-06-5 CH$LINK: INCHIKEY UFNOUKDBUJZYDE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002811; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylpropanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011727890.txt b/BAFG/MSBNK-BAFG-CSL25011727890.txt index 817cfc8ac13..048222c313d 100644 --- a/BAFG/MSBNK-BAFG-CSL25011727890.txt +++ b/BAFG/MSBNK-BAFG-CSL25011727890.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C1CC1)C(CN2C=NC=N2)(C3=CC=C(C=C3)Cl)O CH$IUPAC: InChI=1S/C15H18ClN3O/c1-11(12-2-3-12)15(20,8-19-10-17-9-18-19)13-4-6-14(16)7-5-13/h4-7,9-12,20H,2-3,8H2,1H3 CH$LINK: CAS 94361-06-5 CH$LINK: INCHIKEY UFNOUKDBUJZYDE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002811; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylpropanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011727891.txt b/BAFG/MSBNK-BAFG-CSL25011727891.txt index 5b4f820902f..6bf67b3e42a 100644 --- a/BAFG/MSBNK-BAFG-CSL25011727891.txt +++ b/BAFG/MSBNK-BAFG-CSL25011727891.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C1CC1)C(CN2C=NC=N2)(C3=CC=C(C=C3)Cl)O CH$IUPAC: InChI=1S/C15H18ClN3O/c1-11(12-2-3-12)15(20,8-19-10-17-9-18-19)13-4-6-14(16)7-5-13/h4-7,9-12,20H,2-3,8H2,1H3 CH$LINK: CAS 94361-06-5 CH$LINK: INCHIKEY UFNOUKDBUJZYDE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002811; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylpropanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011727892.txt b/BAFG/MSBNK-BAFG-CSL25011727892.txt index 6a3b87f67c1..e60825f7629 100644 --- a/BAFG/MSBNK-BAFG-CSL25011727892.txt +++ b/BAFG/MSBNK-BAFG-CSL25011727892.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=C(C(=NO1)C2=C(C=CC=C2Cl)Cl)C(=O)NC3C4N(C3=O)C(C(S4)(C)C)C(=O)O CH$IUPAC: InChI=1S/C19H17Cl2N3O5S/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28) CH$LINK: CAS 3116-76-5 CH$LINK: INCHIKEY YFAGHNZHGGCZAX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011727893.txt b/BAFG/MSBNK-BAFG-CSL25011727893.txt index 781c81aee1a..6ea56a0ec0c 100644 --- a/BAFG/MSBNK-BAFG-CSL25011727893.txt +++ b/BAFG/MSBNK-BAFG-CSL25011727893.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=C(C(=NO1)C2=C(C=CC=C2Cl)Cl)C(=O)NC3C4N(C3=O)C(C(S4)(C)C)C(=O)O CH$IUPAC: InChI=1S/C19H17Cl2N3O5S/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28) CH$LINK: CAS 3116-76-5 CH$LINK: INCHIKEY YFAGHNZHGGCZAX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011727894.txt b/BAFG/MSBNK-BAFG-CSL25011727894.txt index 9bb886842a4..dbf4c1587f4 100644 --- a/BAFG/MSBNK-BAFG-CSL25011727894.txt +++ b/BAFG/MSBNK-BAFG-CSL25011727894.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=C(C(=NO1)C2=C(C=CC=C2Cl)Cl)C(=O)NC3C4N(C3=O)C(C(S4)(C)C)C(=O)O CH$IUPAC: InChI=1S/C19H17Cl2N3O5S/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28) CH$LINK: CAS 3116-76-5 CH$LINK: INCHIKEY YFAGHNZHGGCZAX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011727895.txt b/BAFG/MSBNK-BAFG-CSL25011727895.txt index 91bcc1f8b09..b61c5b825fd 100644 --- a/BAFG/MSBNK-BAFG-CSL25011727895.txt +++ b/BAFG/MSBNK-BAFG-CSL25011727895.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=C(C(=NO1)C2=C(C=CC=C2Cl)Cl)C(=O)NC3C4N(C3=O)C(C(S4)(C)C)C(=O)O CH$IUPAC: InChI=1S/C19H17Cl2N3O5S/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28) CH$LINK: CAS 3116-76-5 CH$LINK: INCHIKEY YFAGHNZHGGCZAX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011727896.txt b/BAFG/MSBNK-BAFG-CSL25011727896.txt index cd06820cd07..a1ac4b8ce0b 100644 --- a/BAFG/MSBNK-BAFG-CSL25011727896.txt +++ b/BAFG/MSBNK-BAFG-CSL25011727896.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=C(C(=NO1)C2=C(C=CC=C2Cl)Cl)C(=O)NC3C4N(C3=O)C(C(S4)(C)C)C(=O)O CH$IUPAC: InChI=1S/C19H17Cl2N3O5S/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28) CH$LINK: CAS 3116-76-5 CH$LINK: INCHIKEY YFAGHNZHGGCZAX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011727897.txt b/BAFG/MSBNK-BAFG-CSL25011727897.txt index b0318427d31..dc521a6559c 100644 --- a/BAFG/MSBNK-BAFG-CSL25011727897.txt +++ b/BAFG/MSBNK-BAFG-CSL25011727897.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=C(C(=NO1)C2=C(C=CC=C2Cl)Cl)C(=O)NC3C4N(C3=O)C(C(S4)(C)C)C(=O)O CH$IUPAC: InChI=1S/C19H17Cl2N3O5S/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28) CH$LINK: CAS 3116-76-5 CH$LINK: INCHIKEY YFAGHNZHGGCZAX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011727898.txt b/BAFG/MSBNK-BAFG-CSL25011727898.txt index 68c420a104d..2578c1c4d53 100644 --- a/BAFG/MSBNK-BAFG-CSL25011727898.txt +++ b/BAFG/MSBNK-BAFG-CSL25011727898.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=C(C(=NO1)C2=C(C=CC=C2Cl)Cl)C(=O)NC3C4N(C3=O)C(C(S4)(C)C)C(=O)O CH$IUPAC: InChI=1S/C19H17Cl2N3O5S/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28) CH$LINK: CAS 3116-76-5 CH$LINK: INCHIKEY YFAGHNZHGGCZAX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011727899.txt b/BAFG/MSBNK-BAFG-CSL25011727899.txt index 9c6b196470d..3c875f89f51 100644 --- a/BAFG/MSBNK-BAFG-CSL25011727899.txt +++ b/BAFG/MSBNK-BAFG-CSL25011727899.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=C(C(=NO1)C2=C(C=CC=C2Cl)Cl)C(=O)NC3C4N(C3=O)C(C(S4)(C)C)C(=O)O CH$IUPAC: InChI=1S/C19H17Cl2N3O5S/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28) CH$LINK: CAS 3116-76-5 CH$LINK: INCHIKEY YFAGHNZHGGCZAX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011727900.txt b/BAFG/MSBNK-BAFG-CSL25011727900.txt index 24d216371d2..0097087ebe8 100644 --- a/BAFG/MSBNK-BAFG-CSL25011727900.txt +++ b/BAFG/MSBNK-BAFG-CSL25011727900.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=C(C(=NO1)C2=C(C=CC=C2Cl)Cl)C(=O)NC3C4N(C3=O)C(C(S4)(C)C)C(=O)O CH$IUPAC: InChI=1S/C19H17Cl2N3O5S/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28) CH$LINK: CAS 3116-76-5 CH$LINK: INCHIKEY YFAGHNZHGGCZAX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011727901.txt b/BAFG/MSBNK-BAFG-CSL25011727901.txt index f66c2096fbe..8cb72d215d7 100644 --- a/BAFG/MSBNK-BAFG-CSL25011727901.txt +++ b/BAFG/MSBNK-BAFG-CSL25011727901.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=C(C(=NO1)C2=C(C=CC=C2Cl)Cl)C(=O)NC3C4N(C3=O)C(C(S4)(C)C)C(=O)O CH$IUPAC: InChI=1S/C19H17Cl2N3O5S/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28) CH$LINK: CAS 3116-76-5 CH$LINK: INCHIKEY YFAGHNZHGGCZAX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011727902.txt b/BAFG/MSBNK-BAFG-CSL25011727902.txt index e77d5d41a24..b4707195fd6 100644 --- a/BAFG/MSBNK-BAFG-CSL25011727902.txt +++ b/BAFG/MSBNK-BAFG-CSL25011727902.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=C(C(=NO1)C2=C(C=CC=C2Cl)Cl)C(=O)NC3C4N(C3=O)C(C(S4)(C)C)C(=O)O CH$IUPAC: InChI=1S/C19H17Cl2N3O5S/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28) CH$LINK: CAS 3116-76-5 CH$LINK: INCHIKEY YFAGHNZHGGCZAX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011727903.txt b/BAFG/MSBNK-BAFG-CSL25011727903.txt index c8889457f6d..fe3c5bc2258 100644 --- a/BAFG/MSBNK-BAFG-CSL25011727903.txt +++ b/BAFG/MSBNK-BAFG-CSL25011727903.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=C(C(=NO1)C2=C(C=CC=C2Cl)Cl)C(=O)NC3C4N(C3=O)C(C(S4)(C)C)C(=O)O CH$IUPAC: InChI=1S/C19H17Cl2N3O5S/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28) CH$LINK: CAS 3116-76-5 CH$LINK: INCHIKEY YFAGHNZHGGCZAX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011727904.txt b/BAFG/MSBNK-BAFG-CSL25011727904.txt index c280904c8f7..74218f37b0e 100644 --- a/BAFG/MSBNK-BAFG-CSL25011727904.txt +++ b/BAFG/MSBNK-BAFG-CSL25011727904.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=C(C(=NO1)C2=C(C=CC=C2Cl)Cl)C(=O)NC3C4N(C3=O)C(C(S4)(C)C)C(=O)O CH$IUPAC: InChI=1S/C19H17Cl2N3O5S/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28) CH$LINK: CAS 3116-76-5 CH$LINK: INCHIKEY YFAGHNZHGGCZAX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011727905.txt b/BAFG/MSBNK-BAFG-CSL25011727905.txt index bc76a5ed0ae..4221d1c6e7f 100644 --- a/BAFG/MSBNK-BAFG-CSL25011727905.txt +++ b/BAFG/MSBNK-BAFG-CSL25011727905.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=C(C(=NO1)C2=C(C=CC=C2Cl)Cl)C(=O)NC3C4N(C3=O)C(C(S4)(C)C)C(=O)O CH$IUPAC: InChI=1S/C19H17Cl2N3O5S/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28) CH$LINK: CAS 3116-76-5 CH$LINK: INCHIKEY YFAGHNZHGGCZAX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011727906.txt b/BAFG/MSBNK-BAFG-CSL25011727906.txt index c4133a0b4ab..3431e6b7acd 100644 --- a/BAFG/MSBNK-BAFG-CSL25011727906.txt +++ b/BAFG/MSBNK-BAFG-CSL25011727906.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=C(C(=NO1)C2=C(C=CC=C2Cl)Cl)C(=O)NC3C4N(C3=O)C(C(S4)(C)C)C(=O)O CH$IUPAC: InChI=1S/C19H17Cl2N3O5S/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28) CH$LINK: CAS 3116-76-5 CH$LINK: INCHIKEY YFAGHNZHGGCZAX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011727907.txt b/BAFG/MSBNK-BAFG-CSL25011727907.txt index 961bbbbe8e4..d828ef40d6d 100644 --- a/BAFG/MSBNK-BAFG-CSL25011727907.txt +++ b/BAFG/MSBNK-BAFG-CSL25011727907.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=C(C(=NO1)C2=C(C=CC=C2Cl)Cl)C(=O)NC3C4N(C3=O)C(C(S4)(C)C)C(=O)O CH$IUPAC: InChI=1S/C19H17Cl2N3O5S/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28) CH$LINK: CAS 3116-76-5 CH$LINK: INCHIKEY YFAGHNZHGGCZAX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011727908.txt b/BAFG/MSBNK-BAFG-CSL25011727908.txt index c8ec09e4792..1e032faa037 100644 --- a/BAFG/MSBNK-BAFG-CSL25011727908.txt +++ b/BAFG/MSBNK-BAFG-CSL25011727908.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=CC(=C(C=C1)NC2=C3C(=C(C=C2)O)C(=O)C4=CC=CC=C4C3=O)S(=O)(=O)O CH$IUPAC: InChI=1S/C21H15NO6S/c1-11-6-7-14(17(10-11)29(26,27)28)22-15-8-9-16(23)19-18(15)20(24)12-4-2-3-5-13(12)21(19)25/h2-10,22-23H,1H3,(H,26,27,28) CH$LINK: CAS 3443-92-3 CH$LINK: INCHIKEY XXQVCGHGQCAKKA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000151; Organic compounds; Benzenoids; Anthracenes; Anthraquinones AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011727909.txt b/BAFG/MSBNK-BAFG-CSL25011727909.txt index 626d96ccd9f..867e48d6f21 100644 --- a/BAFG/MSBNK-BAFG-CSL25011727909.txt +++ b/BAFG/MSBNK-BAFG-CSL25011727909.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=CC(=C(C=C1)NC2=C3C(=C(C=C2)O)C(=O)C4=CC=CC=C4C3=O)S(=O)(=O)O CH$IUPAC: InChI=1S/C21H15NO6S/c1-11-6-7-14(17(10-11)29(26,27)28)22-15-8-9-16(23)19-18(15)20(24)12-4-2-3-5-13(12)21(19)25/h2-10,22-23H,1H3,(H,26,27,28) CH$LINK: CAS 3443-92-3 CH$LINK: INCHIKEY XXQVCGHGQCAKKA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000151; Organic compounds; Benzenoids; Anthracenes; Anthraquinones AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011727910.txt b/BAFG/MSBNK-BAFG-CSL25011727910.txt index 8d7510ff5bd..e9b25c302ba 100644 --- a/BAFG/MSBNK-BAFG-CSL25011727910.txt +++ b/BAFG/MSBNK-BAFG-CSL25011727910.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=CC(=C(C=C1)NC2=C3C(=C(C=C2)O)C(=O)C4=CC=CC=C4C3=O)S(=O)(=O)O CH$IUPAC: InChI=1S/C21H15NO6S/c1-11-6-7-14(17(10-11)29(26,27)28)22-15-8-9-16(23)19-18(15)20(24)12-4-2-3-5-13(12)21(19)25/h2-10,22-23H,1H3,(H,26,27,28) CH$LINK: CAS 3443-92-3 CH$LINK: INCHIKEY XXQVCGHGQCAKKA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000151; Organic compounds; Benzenoids; Anthracenes; Anthraquinones AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011727911.txt b/BAFG/MSBNK-BAFG-CSL25011727911.txt index 2434da36635..a9489a8d8ac 100644 --- a/BAFG/MSBNK-BAFG-CSL25011727911.txt +++ b/BAFG/MSBNK-BAFG-CSL25011727911.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=CC(=C(C=C1)NC2=C3C(=C(C=C2)O)C(=O)C4=CC=CC=C4C3=O)S(=O)(=O)O CH$IUPAC: InChI=1S/C21H15NO6S/c1-11-6-7-14(17(10-11)29(26,27)28)22-15-8-9-16(23)19-18(15)20(24)12-4-2-3-5-13(12)21(19)25/h2-10,22-23H,1H3,(H,26,27,28) CH$LINK: CAS 3443-92-3 CH$LINK: INCHIKEY XXQVCGHGQCAKKA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000151; Organic compounds; Benzenoids; Anthracenes; Anthraquinones AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011727912.txt b/BAFG/MSBNK-BAFG-CSL25011727912.txt index 4f9ed105ba9..5c56e3b5bfd 100644 --- a/BAFG/MSBNK-BAFG-CSL25011727912.txt +++ b/BAFG/MSBNK-BAFG-CSL25011727912.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=CC(=C(C=C1)NC2=C3C(=C(C=C2)O)C(=O)C4=CC=CC=C4C3=O)S(=O)(=O)O CH$IUPAC: InChI=1S/C21H15NO6S/c1-11-6-7-14(17(10-11)29(26,27)28)22-15-8-9-16(23)19-18(15)20(24)12-4-2-3-5-13(12)21(19)25/h2-10,22-23H,1H3,(H,26,27,28) CH$LINK: CAS 3443-92-3 CH$LINK: INCHIKEY XXQVCGHGQCAKKA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000151; Organic compounds; Benzenoids; Anthracenes; Anthraquinones AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011727913.txt b/BAFG/MSBNK-BAFG-CSL25011727913.txt index b8276da32bb..7481647ce24 100644 --- a/BAFG/MSBNK-BAFG-CSL25011727913.txt +++ b/BAFG/MSBNK-BAFG-CSL25011727913.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=CC(=C(C=C1)NC2=C3C(=C(C=C2)O)C(=O)C4=CC=CC=C4C3=O)S(=O)(=O)O CH$IUPAC: InChI=1S/C21H15NO6S/c1-11-6-7-14(17(10-11)29(26,27)28)22-15-8-9-16(23)19-18(15)20(24)12-4-2-3-5-13(12)21(19)25/h2-10,22-23H,1H3,(H,26,27,28) CH$LINK: CAS 3443-92-3 CH$LINK: INCHIKEY XXQVCGHGQCAKKA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000151; Organic compounds; Benzenoids; Anthracenes; Anthraquinones AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011727914.txt b/BAFG/MSBNK-BAFG-CSL25011727914.txt index 0bbb94a7557..0bf57f53420 100644 --- a/BAFG/MSBNK-BAFG-CSL25011727914.txt +++ b/BAFG/MSBNK-BAFG-CSL25011727914.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=CC(=C(C=C1)NC2=C3C(=C(C=C2)O)C(=O)C4=CC=CC=C4C3=O)S(=O)(=O)O CH$IUPAC: InChI=1S/C21H15NO6S/c1-11-6-7-14(17(10-11)29(26,27)28)22-15-8-9-16(23)19-18(15)20(24)12-4-2-3-5-13(12)21(19)25/h2-10,22-23H,1H3,(H,26,27,28) CH$LINK: CAS 3443-92-3 CH$LINK: INCHIKEY XXQVCGHGQCAKKA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000151; Organic compounds; Benzenoids; Anthracenes; Anthraquinones AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011727915.txt b/BAFG/MSBNK-BAFG-CSL25011727915.txt index de468ca3e15..777cf3f0719 100644 --- a/BAFG/MSBNK-BAFG-CSL25011727915.txt +++ b/BAFG/MSBNK-BAFG-CSL25011727915.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=CC(=C(C=C1)NC2=C3C(=C(C=C2)O)C(=O)C4=CC=CC=C4C3=O)S(=O)(=O)O CH$IUPAC: InChI=1S/C21H15NO6S/c1-11-6-7-14(17(10-11)29(26,27)28)22-15-8-9-16(23)19-18(15)20(24)12-4-2-3-5-13(12)21(19)25/h2-10,22-23H,1H3,(H,26,27,28) CH$LINK: CAS 3443-92-3 CH$LINK: INCHIKEY XXQVCGHGQCAKKA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000151; Organic compounds; Benzenoids; Anthracenes; Anthraquinones AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011727916.txt b/BAFG/MSBNK-BAFG-CSL25011727916.txt index ae26c12c93f..ef83aae6bda 100644 --- a/BAFG/MSBNK-BAFG-CSL25011727916.txt +++ b/BAFG/MSBNK-BAFG-CSL25011727916.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=CC(=C(C=C1)NC2=C3C(=C(C=C2)O)C(=O)C4=CC=CC=C4C3=O)S(=O)(=O)O CH$IUPAC: InChI=1S/C21H15NO6S/c1-11-6-7-14(17(10-11)29(26,27)28)22-15-8-9-16(23)19-18(15)20(24)12-4-2-3-5-13(12)21(19)25/h2-10,22-23H,1H3,(H,26,27,28) CH$LINK: CAS 3443-92-3 CH$LINK: INCHIKEY XXQVCGHGQCAKKA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000151; Organic compounds; Benzenoids; Anthracenes; Anthraquinones AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011727917.txt b/BAFG/MSBNK-BAFG-CSL25011727917.txt index 51fe425605e..feb69d3b3dd 100644 --- a/BAFG/MSBNK-BAFG-CSL25011727917.txt +++ b/BAFG/MSBNK-BAFG-CSL25011727917.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=CC(=C(C=C1)NC2=C3C(=C(C=C2)O)C(=O)C4=CC=CC=C4C3=O)S(=O)(=O)O CH$IUPAC: InChI=1S/C21H15NO6S/c1-11-6-7-14(17(10-11)29(26,27)28)22-15-8-9-16(23)19-18(15)20(24)12-4-2-3-5-13(12)21(19)25/h2-10,22-23H,1H3,(H,26,27,28) CH$LINK: CAS 3443-92-3 CH$LINK: INCHIKEY XXQVCGHGQCAKKA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000151; Organic compounds; Benzenoids; Anthracenes; Anthraquinones AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011727918.txt b/BAFG/MSBNK-BAFG-CSL25011727918.txt index 666321a52ed..eab3a460a2c 100644 --- a/BAFG/MSBNK-BAFG-CSL25011727918.txt +++ b/BAFG/MSBNK-BAFG-CSL25011727918.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=CC(=C(C=C1)NC2=C3C(=C(C=C2)O)C(=O)C4=CC=CC=C4C3=O)S(=O)(=O)O CH$IUPAC: InChI=1S/C21H15NO6S/c1-11-6-7-14(17(10-11)29(26,27)28)22-15-8-9-16(23)19-18(15)20(24)12-4-2-3-5-13(12)21(19)25/h2-10,22-23H,1H3,(H,26,27,28) CH$LINK: CAS 3443-92-3 CH$LINK: INCHIKEY XXQVCGHGQCAKKA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000151; Organic compounds; Benzenoids; Anthracenes; Anthraquinones AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011727919.txt b/BAFG/MSBNK-BAFG-CSL25011727919.txt index 649c4cfb3c0..c96011008da 100644 --- a/BAFG/MSBNK-BAFG-CSL25011727919.txt +++ b/BAFG/MSBNK-BAFG-CSL25011727919.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=CC(=C(C=C1)NC2=C3C(=C(C=C2)O)C(=O)C4=CC=CC=C4C3=O)S(=O)(=O)O CH$IUPAC: InChI=1S/C21H15NO6S/c1-11-6-7-14(17(10-11)29(26,27)28)22-15-8-9-16(23)19-18(15)20(24)12-4-2-3-5-13(12)21(19)25/h2-10,22-23H,1H3,(H,26,27,28) CH$LINK: CAS 3443-92-3 CH$LINK: INCHIKEY XXQVCGHGQCAKKA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000151; Organic compounds; Benzenoids; Anthracenes; Anthraquinones AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011727920.txt b/BAFG/MSBNK-BAFG-CSL25011727920.txt index ef7d31fa884..2aa23d45723 100644 --- a/BAFG/MSBNK-BAFG-CSL25011727920.txt +++ b/BAFG/MSBNK-BAFG-CSL25011727920.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=CC(=C(C=C1)NC2=C3C(=C(C=C2)O)C(=O)C4=CC=CC=C4C3=O)S(=O)(=O)O CH$IUPAC: InChI=1S/C21H15NO6S/c1-11-6-7-14(17(10-11)29(26,27)28)22-15-8-9-16(23)19-18(15)20(24)12-4-2-3-5-13(12)21(19)25/h2-10,22-23H,1H3,(H,26,27,28) CH$LINK: CAS 3443-92-3 CH$LINK: INCHIKEY XXQVCGHGQCAKKA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000151; Organic compounds; Benzenoids; Anthracenes; Anthraquinones AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011727921.txt b/BAFG/MSBNK-BAFG-CSL25011727921.txt index aaed51a256e..a9d78360113 100644 --- a/BAFG/MSBNK-BAFG-CSL25011727921.txt +++ b/BAFG/MSBNK-BAFG-CSL25011727921.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=CC(=C(C=C1)NC2=C3C(=C(C=C2)O)C(=O)C4=CC=CC=C4C3=O)S(=O)(=O)O CH$IUPAC: InChI=1S/C21H15NO6S/c1-11-6-7-14(17(10-11)29(26,27)28)22-15-8-9-16(23)19-18(15)20(24)12-4-2-3-5-13(12)21(19)25/h2-10,22-23H,1H3,(H,26,27,28) CH$LINK: CAS 3443-92-3 CH$LINK: INCHIKEY XXQVCGHGQCAKKA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000151; Organic compounds; Benzenoids; Anthracenes; Anthraquinones AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011727922.txt b/BAFG/MSBNK-BAFG-CSL25011727922.txt index 5d4a49a2a30..65b0e799bbf 100644 --- a/BAFG/MSBNK-BAFG-CSL25011727922.txt +++ b/BAFG/MSBNK-BAFG-CSL25011727922.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=CC(=C(C=C1)NC2=C3C(=C(C=C2)O)C(=O)C4=CC=CC=C4C3=O)S(=O)(=O)O CH$IUPAC: InChI=1S/C21H15NO6S/c1-11-6-7-14(17(10-11)29(26,27)28)22-15-8-9-16(23)19-18(15)20(24)12-4-2-3-5-13(12)21(19)25/h2-10,22-23H,1H3,(H,26,27,28) CH$LINK: CAS 3443-92-3 CH$LINK: INCHIKEY XXQVCGHGQCAKKA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000151; Organic compounds; Benzenoids; Anthracenes; Anthraquinones AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011727923.txt b/BAFG/MSBNK-BAFG-CSL25011727923.txt index 38a615f4944..56b2ea02d45 100644 --- a/BAFG/MSBNK-BAFG-CSL25011727923.txt +++ b/BAFG/MSBNK-BAFG-CSL25011727923.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=CC(=C(C=C1)NC2=C3C(=C(C=C2)O)C(=O)C4=CC=CC=C4C3=O)S(=O)(=O)O CH$IUPAC: InChI=1S/C21H15NO6S/c1-11-6-7-14(17(10-11)29(26,27)28)22-15-8-9-16(23)19-18(15)20(24)12-4-2-3-5-13(12)21(19)25/h2-10,22-23H,1H3,(H,26,27,28) CH$LINK: CAS 3443-92-3 CH$LINK: INCHIKEY XXQVCGHGQCAKKA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000151; Organic compounds; Benzenoids; Anthracenes; Anthraquinones AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011727924.txt b/BAFG/MSBNK-BAFG-CSL25011727924.txt index b482e2a8e49..c4048537a59 100644 --- a/BAFG/MSBNK-BAFG-CSL25011727924.txt +++ b/BAFG/MSBNK-BAFG-CSL25011727924.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=CC(=C(C=C1)NC2=C3C(=C(C=C2)O)C(=O)C4=CC=CC=C4C3=O)S(=O)(=O)O CH$IUPAC: InChI=1S/C21H15NO6S/c1-11-6-7-14(17(10-11)29(26,27)28)22-15-8-9-16(23)19-18(15)20(24)12-4-2-3-5-13(12)21(19)25/h2-10,22-23H,1H3,(H,26,27,28) CH$LINK: CAS 3443-92-3 CH$LINK: INCHIKEY XXQVCGHGQCAKKA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000151; Organic compounds; Benzenoids; Anthracenes; Anthraquinones AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011727925.txt b/BAFG/MSBNK-BAFG-CSL25011727925.txt index d12f04b57b0..15c4a128da9 100644 --- a/BAFG/MSBNK-BAFG-CSL25011727925.txt +++ b/BAFG/MSBNK-BAFG-CSL25011727925.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=CC(=C(C=C1)NC2=C3C(=C(C=C2)O)C(=O)C4=CC=CC=C4C3=O)S(=O)(=O)O CH$IUPAC: InChI=1S/C21H15NO6S/c1-11-6-7-14(17(10-11)29(26,27)28)22-15-8-9-16(23)19-18(15)20(24)12-4-2-3-5-13(12)21(19)25/h2-10,22-23H,1H3,(H,26,27,28) CH$LINK: CAS 3443-92-3 CH$LINK: INCHIKEY XXQVCGHGQCAKKA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000151; Organic compounds; Benzenoids; Anthracenes; Anthraquinones AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011727926.txt b/BAFG/MSBNK-BAFG-CSL25011727926.txt index d4d1851551b..2912216c270 100644 --- a/BAFG/MSBNK-BAFG-CSL25011727926.txt +++ b/BAFG/MSBNK-BAFG-CSL25011727926.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=C(N2)C3=NC4=CC=CC=C4C3=O)O CH$IUPAC: InChI=1S/C16H10N2O2/c19-15-9-5-1-3-7-11(9)17-13(15)14-16(20)10-6-2-4-8-12(10)18-14/h1-8,17,19H CH$LINK: CAS 482-89-3 CH$LINK: INCHIKEY QQILFGKZUJYXGS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004162; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Hydroxyindoles AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011727927.txt b/BAFG/MSBNK-BAFG-CSL25011727927.txt index d5fc7c33175..7cee3094930 100644 --- a/BAFG/MSBNK-BAFG-CSL25011727927.txt +++ b/BAFG/MSBNK-BAFG-CSL25011727927.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=C(N2)C3=NC4=CC=CC=C4C3=O)O CH$IUPAC: InChI=1S/C16H10N2O2/c19-15-9-5-1-3-7-11(9)17-13(15)14-16(20)10-6-2-4-8-12(10)18-14/h1-8,17,19H CH$LINK: CAS 482-89-3 CH$LINK: INCHIKEY QQILFGKZUJYXGS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004162; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Hydroxyindoles AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011727928.txt b/BAFG/MSBNK-BAFG-CSL25011727928.txt index f43e787c766..ad34224d20d 100644 --- a/BAFG/MSBNK-BAFG-CSL25011727928.txt +++ b/BAFG/MSBNK-BAFG-CSL25011727928.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=C(N2)C3=NC4=CC=CC=C4C3=O)O CH$IUPAC: InChI=1S/C16H10N2O2/c19-15-9-5-1-3-7-11(9)17-13(15)14-16(20)10-6-2-4-8-12(10)18-14/h1-8,17,19H CH$LINK: CAS 482-89-3 CH$LINK: INCHIKEY QQILFGKZUJYXGS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004162; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Hydroxyindoles AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011727929.txt b/BAFG/MSBNK-BAFG-CSL25011727929.txt index 5295b1bb0c0..b63186b38c3 100644 --- a/BAFG/MSBNK-BAFG-CSL25011727929.txt +++ b/BAFG/MSBNK-BAFG-CSL25011727929.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=C(N2)C3=NC4=CC=CC=C4C3=O)O CH$IUPAC: InChI=1S/C16H10N2O2/c19-15-9-5-1-3-7-11(9)17-13(15)14-16(20)10-6-2-4-8-12(10)18-14/h1-8,17,19H CH$LINK: CAS 482-89-3 CH$LINK: INCHIKEY QQILFGKZUJYXGS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004162; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Hydroxyindoles AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011727930.txt b/BAFG/MSBNK-BAFG-CSL25011727930.txt index cb5293ae54d..39fd6b1b5fd 100644 --- a/BAFG/MSBNK-BAFG-CSL25011727930.txt +++ b/BAFG/MSBNK-BAFG-CSL25011727930.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=C(N2)C3=NC4=CC=CC=C4C3=O)O CH$IUPAC: InChI=1S/C16H10N2O2/c19-15-9-5-1-3-7-11(9)17-13(15)14-16(20)10-6-2-4-8-12(10)18-14/h1-8,17,19H CH$LINK: CAS 482-89-3 CH$LINK: INCHIKEY QQILFGKZUJYXGS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004162; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Hydroxyindoles AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011727931.txt b/BAFG/MSBNK-BAFG-CSL25011727931.txt index 5df9c040e10..21d6dfab4a7 100644 --- a/BAFG/MSBNK-BAFG-CSL25011727931.txt +++ b/BAFG/MSBNK-BAFG-CSL25011727931.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=C(N2)C3=NC4=CC=CC=C4C3=O)O CH$IUPAC: InChI=1S/C16H10N2O2/c19-15-9-5-1-3-7-11(9)17-13(15)14-16(20)10-6-2-4-8-12(10)18-14/h1-8,17,19H CH$LINK: CAS 482-89-3 CH$LINK: INCHIKEY QQILFGKZUJYXGS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004162; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Hydroxyindoles AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011727932.txt b/BAFG/MSBNK-BAFG-CSL25011727932.txt index aba5fe35ef2..68dba93fcc1 100644 --- a/BAFG/MSBNK-BAFG-CSL25011727932.txt +++ b/BAFG/MSBNK-BAFG-CSL25011727932.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=C(N2)C3=NC4=CC=CC=C4C3=O)O CH$IUPAC: InChI=1S/C16H10N2O2/c19-15-9-5-1-3-7-11(9)17-13(15)14-16(20)10-6-2-4-8-12(10)18-14/h1-8,17,19H CH$LINK: CAS 482-89-3 CH$LINK: INCHIKEY QQILFGKZUJYXGS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004162; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Hydroxyindoles AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011727933.txt b/BAFG/MSBNK-BAFG-CSL25011727933.txt index 930cd1593c1..3ff145ed867 100644 --- a/BAFG/MSBNK-BAFG-CSL25011727933.txt +++ b/BAFG/MSBNK-BAFG-CSL25011727933.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=C(N2)C3=NC4=CC=CC=C4C3=O)O CH$IUPAC: InChI=1S/C16H10N2O2/c19-15-9-5-1-3-7-11(9)17-13(15)14-16(20)10-6-2-4-8-12(10)18-14/h1-8,17,19H CH$LINK: CAS 482-89-3 CH$LINK: INCHIKEY QQILFGKZUJYXGS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004162; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Hydroxyindoles AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011727934.txt b/BAFG/MSBNK-BAFG-CSL25011727934.txt index 9c0535d6ef3..0e997453749 100644 --- a/BAFG/MSBNK-BAFG-CSL25011727934.txt +++ b/BAFG/MSBNK-BAFG-CSL25011727934.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=C(N2)C3=NC4=CC=CC=C4C3=O)O CH$IUPAC: InChI=1S/C16H10N2O2/c19-15-9-5-1-3-7-11(9)17-13(15)14-16(20)10-6-2-4-8-12(10)18-14/h1-8,17,19H CH$LINK: CAS 482-89-3 CH$LINK: INCHIKEY QQILFGKZUJYXGS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004162; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Hydroxyindoles AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011727935.txt b/BAFG/MSBNK-BAFG-CSL25011727935.txt index 71b3ac781ea..b604c277be5 100644 --- a/BAFG/MSBNK-BAFG-CSL25011727935.txt +++ b/BAFG/MSBNK-BAFG-CSL25011727935.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)N=NC2=CC=C(C=C2)N=NC3=C(C=CC4=CC=CC=C43)O CH$IUPAC: InChI=1S/C22H16N4O/c27-21-15-10-16-6-4-5-9-20(16)22(21)26-25-19-13-11-18(12-14-19)24-23-17-7-2-1-3-8-17/h1-15,27H CH$LINK: CAS 85-86-9 CH$LINK: INCHIKEY FHNINJWBTRXEBC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003370; Organic compounds; Organoheterocyclic compounds; Azobenzenes AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011727936.txt b/BAFG/MSBNK-BAFG-CSL25011727936.txt index a5b161d631e..b63e4e4066f 100644 --- a/BAFG/MSBNK-BAFG-CSL25011727936.txt +++ b/BAFG/MSBNK-BAFG-CSL25011727936.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)N=NC2=CC=C(C=C2)N=NC3=C(C=CC4=CC=CC=C43)O CH$IUPAC: InChI=1S/C22H16N4O/c27-21-15-10-16-6-4-5-9-20(16)22(21)26-25-19-13-11-18(12-14-19)24-23-17-7-2-1-3-8-17/h1-15,27H CH$LINK: CAS 85-86-9 CH$LINK: INCHIKEY FHNINJWBTRXEBC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003370; Organic compounds; Organoheterocyclic compounds; Azobenzenes AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011727937.txt b/BAFG/MSBNK-BAFG-CSL25011727937.txt index 76a8097661c..db32a8c64d8 100644 --- a/BAFG/MSBNK-BAFG-CSL25011727937.txt +++ b/BAFG/MSBNK-BAFG-CSL25011727937.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)N=NC2=CC=C(C=C2)N=NC3=C(C=CC4=CC=CC=C43)O CH$IUPAC: InChI=1S/C22H16N4O/c27-21-15-10-16-6-4-5-9-20(16)22(21)26-25-19-13-11-18(12-14-19)24-23-17-7-2-1-3-8-17/h1-15,27H CH$LINK: CAS 85-86-9 CH$LINK: INCHIKEY FHNINJWBTRXEBC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003370; Organic compounds; Organoheterocyclic compounds; Azobenzenes AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011727938.txt b/BAFG/MSBNK-BAFG-CSL25011727938.txt index 50f3ed0c881..a08a5638788 100644 --- a/BAFG/MSBNK-BAFG-CSL25011727938.txt +++ b/BAFG/MSBNK-BAFG-CSL25011727938.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)N=NC2=CC=C(C=C2)N=NC3=C(C=CC4=CC=CC=C43)O CH$IUPAC: InChI=1S/C22H16N4O/c27-21-15-10-16-6-4-5-9-20(16)22(21)26-25-19-13-11-18(12-14-19)24-23-17-7-2-1-3-8-17/h1-15,27H CH$LINK: CAS 85-86-9 CH$LINK: INCHIKEY FHNINJWBTRXEBC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003370; Organic compounds; Organoheterocyclic compounds; Azobenzenes AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011727939.txt b/BAFG/MSBNK-BAFG-CSL25011727939.txt index abbfe39c567..000305eeb90 100644 --- a/BAFG/MSBNK-BAFG-CSL25011727939.txt +++ b/BAFG/MSBNK-BAFG-CSL25011727939.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)N=NC2=CC=C(C=C2)N=NC3=C(C=CC4=CC=CC=C43)O CH$IUPAC: InChI=1S/C22H16N4O/c27-21-15-10-16-6-4-5-9-20(16)22(21)26-25-19-13-11-18(12-14-19)24-23-17-7-2-1-3-8-17/h1-15,27H CH$LINK: CAS 85-86-9 CH$LINK: INCHIKEY FHNINJWBTRXEBC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003370; Organic compounds; Organoheterocyclic compounds; Azobenzenes AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011727940.txt b/BAFG/MSBNK-BAFG-CSL25011727940.txt index 9e17b111eab..63df552bb5a 100644 --- a/BAFG/MSBNK-BAFG-CSL25011727940.txt +++ b/BAFG/MSBNK-BAFG-CSL25011727940.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)N=NC2=CC=C(C=C2)N=NC3=C(C=CC4=CC=CC=C43)O CH$IUPAC: InChI=1S/C22H16N4O/c27-21-15-10-16-6-4-5-9-20(16)22(21)26-25-19-13-11-18(12-14-19)24-23-17-7-2-1-3-8-17/h1-15,27H CH$LINK: CAS 85-86-9 CH$LINK: INCHIKEY FHNINJWBTRXEBC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003370; Organic compounds; Organoheterocyclic compounds; Azobenzenes AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011727941.txt b/BAFG/MSBNK-BAFG-CSL25011727941.txt index 7881fd2e4c2..7bfa384f153 100644 --- a/BAFG/MSBNK-BAFG-CSL25011727941.txt +++ b/BAFG/MSBNK-BAFG-CSL25011727941.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)N=NC2=CC=C(C=C2)N=NC3=C(C=CC4=CC=CC=C43)O CH$IUPAC: InChI=1S/C22H16N4O/c27-21-15-10-16-6-4-5-9-20(16)22(21)26-25-19-13-11-18(12-14-19)24-23-17-7-2-1-3-8-17/h1-15,27H CH$LINK: CAS 85-86-9 CH$LINK: INCHIKEY FHNINJWBTRXEBC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003370; Organic compounds; Organoheterocyclic compounds; Azobenzenes AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011727942.txt b/BAFG/MSBNK-BAFG-CSL25011727942.txt index 94993069428..7179917278d 100644 --- a/BAFG/MSBNK-BAFG-CSL25011727942.txt +++ b/BAFG/MSBNK-BAFG-CSL25011727942.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)N=NC2=CC=C(C=C2)N=NC3=C(C=CC4=CC=CC=C43)O CH$IUPAC: InChI=1S/C22H16N4O/c27-21-15-10-16-6-4-5-9-20(16)22(21)26-25-19-13-11-18(12-14-19)24-23-17-7-2-1-3-8-17/h1-15,27H CH$LINK: CAS 85-86-9 CH$LINK: INCHIKEY FHNINJWBTRXEBC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003370; Organic compounds; Organoheterocyclic compounds; Azobenzenes AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011727943.txt b/BAFG/MSBNK-BAFG-CSL25011727943.txt index cd9b275a815..07c1860044f 100644 --- a/BAFG/MSBNK-BAFG-CSL25011727943.txt +++ b/BAFG/MSBNK-BAFG-CSL25011727943.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)N=NC2=CC=C(C=C2)N=NC3=C(C=CC4=CC=CC=C43)O CH$IUPAC: InChI=1S/C22H16N4O/c27-21-15-10-16-6-4-5-9-20(16)22(21)26-25-19-13-11-18(12-14-19)24-23-17-7-2-1-3-8-17/h1-15,27H CH$LINK: CAS 85-86-9 CH$LINK: INCHIKEY FHNINJWBTRXEBC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003370; Organic compounds; Organoheterocyclic compounds; Azobenzenes AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011727944.txt b/BAFG/MSBNK-BAFG-CSL25011727944.txt index 551c7699f50..028ff57cb0a 100644 --- a/BAFG/MSBNK-BAFG-CSL25011727944.txt +++ b/BAFG/MSBNK-BAFG-CSL25011727944.txt @@ -14,6 +14,7 @@ CH$SMILES: CCNC1=CC2=C(C=C1C)C(=C3C=C(C(=NCC)C=C3O2)C)C4=CC=CC=C4C(=O)OCC CH$IUPAC: InChI=1S/C28H30N2O3/c1-6-29-23-15-25-21(13-17(23)4)27(19-11-9-10-12-20(19)28(31)32-8-3)22-14-18(5)24(30-7-2)16-26(22)33-25/h9-16,29H,6-8H2,1-5H3 CH$LINK: CAS 3373-01-1 CH$LINK: INCHIKEY IWWWBRIIGAXLCJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003410; Organic compounds; Organoheterocyclic compounds; Benzopyrans; 1-benzopyrans AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011727945.txt b/BAFG/MSBNK-BAFG-CSL25011727945.txt index b160fb136ad..ea5f131bcf0 100644 --- a/BAFG/MSBNK-BAFG-CSL25011727945.txt +++ b/BAFG/MSBNK-BAFG-CSL25011727945.txt @@ -14,6 +14,7 @@ CH$SMILES: CCNC1=CC2=C(C=C1C)C(=C3C=C(C(=NCC)C=C3O2)C)C4=CC=CC=C4C(=O)OCC CH$IUPAC: InChI=1S/C28H30N2O3/c1-6-29-23-15-25-21(13-17(23)4)27(19-11-9-10-12-20(19)28(31)32-8-3)22-14-18(5)24(30-7-2)16-26(22)33-25/h9-16,29H,6-8H2,1-5H3 CH$LINK: CAS 3373-01-1 CH$LINK: INCHIKEY IWWWBRIIGAXLCJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003410; Organic compounds; Organoheterocyclic compounds; Benzopyrans; 1-benzopyrans AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011727946.txt b/BAFG/MSBNK-BAFG-CSL25011727946.txt index 6ca166c5633..9f2cbbc33da 100644 --- a/BAFG/MSBNK-BAFG-CSL25011727946.txt +++ b/BAFG/MSBNK-BAFG-CSL25011727946.txt @@ -14,6 +14,7 @@ CH$SMILES: CCNC1=CC2=C(C=C1C)C(=C3C=C(C(=NCC)C=C3O2)C)C4=CC=CC=C4C(=O)OCC CH$IUPAC: InChI=1S/C28H30N2O3/c1-6-29-23-15-25-21(13-17(23)4)27(19-11-9-10-12-20(19)28(31)32-8-3)22-14-18(5)24(30-7-2)16-26(22)33-25/h9-16,29H,6-8H2,1-5H3 CH$LINK: CAS 3373-01-1 CH$LINK: INCHIKEY IWWWBRIIGAXLCJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003410; Organic compounds; Organoheterocyclic compounds; Benzopyrans; 1-benzopyrans AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011727947.txt b/BAFG/MSBNK-BAFG-CSL25011727947.txt index 3ebdbf2f24f..62ac95d5c35 100644 --- a/BAFG/MSBNK-BAFG-CSL25011727947.txt +++ b/BAFG/MSBNK-BAFG-CSL25011727947.txt @@ -14,6 +14,7 @@ CH$SMILES: CCNC1=CC2=C(C=C1C)C(=C3C=C(C(=NCC)C=C3O2)C)C4=CC=CC=C4C(=O)OCC CH$IUPAC: InChI=1S/C28H30N2O3/c1-6-29-23-15-25-21(13-17(23)4)27(19-11-9-10-12-20(19)28(31)32-8-3)22-14-18(5)24(30-7-2)16-26(22)33-25/h9-16,29H,6-8H2,1-5H3 CH$LINK: CAS 3373-01-1 CH$LINK: INCHIKEY IWWWBRIIGAXLCJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003410; Organic compounds; Organoheterocyclic compounds; Benzopyrans; 1-benzopyrans AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011727948.txt b/BAFG/MSBNK-BAFG-CSL25011727948.txt index 2566c979930..06f315ff305 100644 --- a/BAFG/MSBNK-BAFG-CSL25011727948.txt +++ b/BAFG/MSBNK-BAFG-CSL25011727948.txt @@ -14,6 +14,7 @@ CH$SMILES: CCNC1=CC2=C(C=C1C)C(=C3C=C(C(=NCC)C=C3O2)C)C4=CC=CC=C4C(=O)OCC CH$IUPAC: InChI=1S/C28H30N2O3/c1-6-29-23-15-25-21(13-17(23)4)27(19-11-9-10-12-20(19)28(31)32-8-3)22-14-18(5)24(30-7-2)16-26(22)33-25/h9-16,29H,6-8H2,1-5H3 CH$LINK: CAS 3373-01-1 CH$LINK: INCHIKEY IWWWBRIIGAXLCJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003410; Organic compounds; Organoheterocyclic compounds; Benzopyrans; 1-benzopyrans AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011727949.txt b/BAFG/MSBNK-BAFG-CSL25011727949.txt index 85b34e76219..3800273b7e7 100644 --- a/BAFG/MSBNK-BAFG-CSL25011727949.txt +++ b/BAFG/MSBNK-BAFG-CSL25011727949.txt @@ -14,6 +14,7 @@ CH$SMILES: CCNC1=CC2=C(C=C1C)C(=C3C=C(C(=NCC)C=C3O2)C)C4=CC=CC=C4C(=O)OCC CH$IUPAC: InChI=1S/C28H30N2O3/c1-6-29-23-15-25-21(13-17(23)4)27(19-11-9-10-12-20(19)28(31)32-8-3)22-14-18(5)24(30-7-2)16-26(22)33-25/h9-16,29H,6-8H2,1-5H3 CH$LINK: CAS 3373-01-1 CH$LINK: INCHIKEY IWWWBRIIGAXLCJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003410; Organic compounds; Organoheterocyclic compounds; Benzopyrans; 1-benzopyrans AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011727950.txt b/BAFG/MSBNK-BAFG-CSL25011727950.txt index e6b93779205..99e503f8bfa 100644 --- a/BAFG/MSBNK-BAFG-CSL25011727950.txt +++ b/BAFG/MSBNK-BAFG-CSL25011727950.txt @@ -14,6 +14,7 @@ CH$SMILES: CCNC1=CC2=C(C=C1C)C(=C3C=C(C(=NCC)C=C3O2)C)C4=CC=CC=C4C(=O)OCC CH$IUPAC: InChI=1S/C28H30N2O3/c1-6-29-23-15-25-21(13-17(23)4)27(19-11-9-10-12-20(19)28(31)32-8-3)22-14-18(5)24(30-7-2)16-26(22)33-25/h9-16,29H,6-8H2,1-5H3 CH$LINK: CAS 3373-01-1 CH$LINK: INCHIKEY IWWWBRIIGAXLCJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003410; Organic compounds; Organoheterocyclic compounds; Benzopyrans; 1-benzopyrans AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011727951.txt b/BAFG/MSBNK-BAFG-CSL25011727951.txt index 0dbb21fe2dc..117253d68bc 100644 --- a/BAFG/MSBNK-BAFG-CSL25011727951.txt +++ b/BAFG/MSBNK-BAFG-CSL25011727951.txt @@ -14,6 +14,7 @@ CH$SMILES: CCNC1=CC2=C(C=C1C)C(=C3C=C(C(=NCC)C=C3O2)C)C4=CC=CC=C4C(=O)OCC CH$IUPAC: InChI=1S/C28H30N2O3/c1-6-29-23-15-25-21(13-17(23)4)27(19-11-9-10-12-20(19)28(31)32-8-3)22-14-18(5)24(30-7-2)16-26(22)33-25/h9-16,29H,6-8H2,1-5H3 CH$LINK: CAS 3373-01-1 CH$LINK: INCHIKEY IWWWBRIIGAXLCJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003410; Organic compounds; Organoheterocyclic compounds; Benzopyrans; 1-benzopyrans AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011727952.txt b/BAFG/MSBNK-BAFG-CSL25011727952.txt index 0332a5fb9de..c6bc6b808cb 100644 --- a/BAFG/MSBNK-BAFG-CSL25011727952.txt +++ b/BAFG/MSBNK-BAFG-CSL25011727952.txt @@ -14,6 +14,7 @@ CH$SMILES: CCNC1=CC2=C(C=C1C)C(=C3C=C(C(=NCC)C=C3O2)C)C4=CC=CC=C4C(=O)OCC CH$IUPAC: InChI=1S/C28H30N2O3/c1-6-29-23-15-25-21(13-17(23)4)27(19-11-9-10-12-20(19)28(31)32-8-3)22-14-18(5)24(30-7-2)16-26(22)33-25/h9-16,29H,6-8H2,1-5H3 CH$LINK: CAS 3373-01-1 CH$LINK: INCHIKEY IWWWBRIIGAXLCJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003410; Organic compounds; Organoheterocyclic compounds; Benzopyrans; 1-benzopyrans AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011727953.txt b/BAFG/MSBNK-BAFG-CSL25011727953.txt index 8cd981ffbb0..2692b3b12bf 100644 --- a/BAFG/MSBNK-BAFG-CSL25011727953.txt +++ b/BAFG/MSBNK-BAFG-CSL25011727953.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=CC(=C(C2=CC=C(C=C2)N)C3=CC=C(C=C3)N)C=CC1=N CH$IUPAC: InChI=1S/C20H19N3/c1-13-12-16(6-11-19(13)23)20(14-2-7-17(21)8-3-14)15-4-9-18(22)10-5-15/h2-12,23H,21-22H2,1H3 CH$LINK: CAS 3248-93-9 CH$LINK: INCHIKEY YDCMWLQSPFTWCS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011727954.txt b/BAFG/MSBNK-BAFG-CSL25011727954.txt index 464f80734c0..c9d0f6858c5 100644 --- a/BAFG/MSBNK-BAFG-CSL25011727954.txt +++ b/BAFG/MSBNK-BAFG-CSL25011727954.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=CC(=C(C2=CC=C(C=C2)N)C3=CC=C(C=C3)N)C=CC1=N CH$IUPAC: InChI=1S/C20H19N3/c1-13-12-16(6-11-19(13)23)20(14-2-7-17(21)8-3-14)15-4-9-18(22)10-5-15/h2-12,23H,21-22H2,1H3 CH$LINK: CAS 3248-93-9 CH$LINK: INCHIKEY YDCMWLQSPFTWCS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011727955.txt b/BAFG/MSBNK-BAFG-CSL25011727955.txt index 8a229cc95f4..d04982cd461 100644 --- a/BAFG/MSBNK-BAFG-CSL25011727955.txt +++ b/BAFG/MSBNK-BAFG-CSL25011727955.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=CC(=C(C2=CC=C(C=C2)N)C3=CC=C(C=C3)N)C=CC1=N CH$IUPAC: InChI=1S/C20H19N3/c1-13-12-16(6-11-19(13)23)20(14-2-7-17(21)8-3-14)15-4-9-18(22)10-5-15/h2-12,23H,21-22H2,1H3 CH$LINK: CAS 3248-93-9 CH$LINK: INCHIKEY YDCMWLQSPFTWCS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011727956.txt b/BAFG/MSBNK-BAFG-CSL25011727956.txt index 7b93a7894b1..26101be2cd3 100644 --- a/BAFG/MSBNK-BAFG-CSL25011727956.txt +++ b/BAFG/MSBNK-BAFG-CSL25011727956.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=CC(=C(C2=CC=C(C=C2)N)C3=CC=C(C=C3)N)C=CC1=N CH$IUPAC: InChI=1S/C20H19N3/c1-13-12-16(6-11-19(13)23)20(14-2-7-17(21)8-3-14)15-4-9-18(22)10-5-15/h2-12,23H,21-22H2,1H3 CH$LINK: CAS 3248-93-9 CH$LINK: INCHIKEY YDCMWLQSPFTWCS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011727957.txt b/BAFG/MSBNK-BAFG-CSL25011727957.txt index bf0aba19136..f993fbd940c 100644 --- a/BAFG/MSBNK-BAFG-CSL25011727957.txt +++ b/BAFG/MSBNK-BAFG-CSL25011727957.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=CC(=C(C2=CC=C(C=C2)N)C3=CC=C(C=C3)N)C=CC1=N CH$IUPAC: InChI=1S/C20H19N3/c1-13-12-16(6-11-19(13)23)20(14-2-7-17(21)8-3-14)15-4-9-18(22)10-5-15/h2-12,23H,21-22H2,1H3 CH$LINK: CAS 3248-93-9 CH$LINK: INCHIKEY YDCMWLQSPFTWCS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011727958.txt b/BAFG/MSBNK-BAFG-CSL25011727958.txt index 4347423eedc..18221bc32a0 100644 --- a/BAFG/MSBNK-BAFG-CSL25011727958.txt +++ b/BAFG/MSBNK-BAFG-CSL25011727958.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=CC(=C(C2=CC=C(C=C2)N)C3=CC=C(C=C3)N)C=CC1=N CH$IUPAC: InChI=1S/C20H19N3/c1-13-12-16(6-11-19(13)23)20(14-2-7-17(21)8-3-14)15-4-9-18(22)10-5-15/h2-12,23H,21-22H2,1H3 CH$LINK: CAS 3248-93-9 CH$LINK: INCHIKEY YDCMWLQSPFTWCS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011727959.txt b/BAFG/MSBNK-BAFG-CSL25011727959.txt index 7dfe3914090..aa486eeca48 100644 --- a/BAFG/MSBNK-BAFG-CSL25011727959.txt +++ b/BAFG/MSBNK-BAFG-CSL25011727959.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=CC(=C(C2=CC=C(C=C2)N)C3=CC=C(C=C3)N)C=CC1=N CH$IUPAC: InChI=1S/C20H19N3/c1-13-12-16(6-11-19(13)23)20(14-2-7-17(21)8-3-14)15-4-9-18(22)10-5-15/h2-12,23H,21-22H2,1H3 CH$LINK: CAS 3248-93-9 CH$LINK: INCHIKEY YDCMWLQSPFTWCS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011727960.txt b/BAFG/MSBNK-BAFG-CSL25011727960.txt index 3ca7474cc45..f91db735a9d 100644 --- a/BAFG/MSBNK-BAFG-CSL25011727960.txt +++ b/BAFG/MSBNK-BAFG-CSL25011727960.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=CC(=C(C2=CC=C(C=C2)N)C3=CC=C(C=C3)N)C=CC1=N CH$IUPAC: InChI=1S/C20H19N3/c1-13-12-16(6-11-19(13)23)20(14-2-7-17(21)8-3-14)15-4-9-18(22)10-5-15/h2-12,23H,21-22H2,1H3 CH$LINK: CAS 3248-93-9 CH$LINK: INCHIKEY YDCMWLQSPFTWCS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011727961.txt b/BAFG/MSBNK-BAFG-CSL25011727961.txt index bf85e7d2575..a7742da4b0a 100644 --- a/BAFG/MSBNK-BAFG-CSL25011727961.txt +++ b/BAFG/MSBNK-BAFG-CSL25011727961.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=CC(=C(C2=CC=C(C=C2)N)C3=CC=C(C=C3)N)C=CC1=N CH$IUPAC: InChI=1S/C20H19N3/c1-13-12-16(6-11-19(13)23)20(14-2-7-17(21)8-3-14)15-4-9-18(22)10-5-15/h2-12,23H,21-22H2,1H3 CH$LINK: CAS 3248-93-9 CH$LINK: INCHIKEY YDCMWLQSPFTWCS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011727962.txt b/BAFG/MSBNK-BAFG-CSL25011727962.txt index a8a95eb9dc0..7866ebba498 100644 --- a/BAFG/MSBNK-BAFG-CSL25011727962.txt +++ b/BAFG/MSBNK-BAFG-CSL25011727962.txt @@ -14,6 +14,7 @@ CH$SMILES: CCN(CC)C1=CC(=C(C=C1)N=NC2=C(C=C(C=C2Br)[N+](=O)[O-])[N+](=O)[O-])NC( CH$IUPAC: InChI=1S/C18H19BrN6O5/c1-4-23(5-2)12-6-7-15(16(9-12)20-11(3)26)21-22-18-14(19)8-13(24(27)28)10-17(18)25(29)30/h6-10H,4-5H2,1-3H3,(H,20,26) CH$LINK: CAS 52697-38-8 CH$LINK: INCHIKEY WFFKSTRPZWRBEW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003370; Organic compounds; Organoheterocyclic compounds; Azobenzenes AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011727963.txt b/BAFG/MSBNK-BAFG-CSL25011727963.txt index b1efcee14ca..b8aad7a8f7f 100644 --- a/BAFG/MSBNK-BAFG-CSL25011727963.txt +++ b/BAFG/MSBNK-BAFG-CSL25011727963.txt @@ -14,6 +14,7 @@ CH$SMILES: CCN(CC)C1=CC(=C(C=C1)N=NC2=C(C=C(C=C2Br)[N+](=O)[O-])[N+](=O)[O-])NC( CH$IUPAC: InChI=1S/C18H19BrN6O5/c1-4-23(5-2)12-6-7-15(16(9-12)20-11(3)26)21-22-18-14(19)8-13(24(27)28)10-17(18)25(29)30/h6-10H,4-5H2,1-3H3,(H,20,26) CH$LINK: CAS 52697-38-8 CH$LINK: INCHIKEY WFFKSTRPZWRBEW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003370; Organic compounds; Organoheterocyclic compounds; Azobenzenes AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011727964.txt b/BAFG/MSBNK-BAFG-CSL25011727964.txt index 596abe98ee8..175d217ed91 100644 --- a/BAFG/MSBNK-BAFG-CSL25011727964.txt +++ b/BAFG/MSBNK-BAFG-CSL25011727964.txt @@ -14,6 +14,7 @@ CH$SMILES: CCN(CC)C1=CC(=C(C=C1)N=NC2=C(C=C(C=C2Br)[N+](=O)[O-])[N+](=O)[O-])NC( CH$IUPAC: InChI=1S/C18H19BrN6O5/c1-4-23(5-2)12-6-7-15(16(9-12)20-11(3)26)21-22-18-14(19)8-13(24(27)28)10-17(18)25(29)30/h6-10H,4-5H2,1-3H3,(H,20,26) CH$LINK: CAS 52697-38-8 CH$LINK: INCHIKEY WFFKSTRPZWRBEW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003370; Organic compounds; Organoheterocyclic compounds; Azobenzenes AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011727965.txt b/BAFG/MSBNK-BAFG-CSL25011727965.txt index e1a78ce15d6..ee047043e6a 100644 --- a/BAFG/MSBNK-BAFG-CSL25011727965.txt +++ b/BAFG/MSBNK-BAFG-CSL25011727965.txt @@ -14,6 +14,7 @@ CH$SMILES: CCN(CC)C1=CC(=C(C=C1)N=NC2=C(C=C(C=C2Br)[N+](=O)[O-])[N+](=O)[O-])NC( CH$IUPAC: InChI=1S/C18H19BrN6O5/c1-4-23(5-2)12-6-7-15(16(9-12)20-11(3)26)21-22-18-14(19)8-13(24(27)28)10-17(18)25(29)30/h6-10H,4-5H2,1-3H3,(H,20,26) CH$LINK: CAS 52697-38-8 CH$LINK: INCHIKEY WFFKSTRPZWRBEW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003370; Organic compounds; Organoheterocyclic compounds; Azobenzenes AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011727966.txt b/BAFG/MSBNK-BAFG-CSL25011727966.txt index 10bbb05f443..b493158e843 100644 --- a/BAFG/MSBNK-BAFG-CSL25011727966.txt +++ b/BAFG/MSBNK-BAFG-CSL25011727966.txt @@ -14,6 +14,7 @@ CH$SMILES: CCN(CC)C1=CC(=C(C=C1)N=NC2=C(C=C(C=C2Br)[N+](=O)[O-])[N+](=O)[O-])NC( CH$IUPAC: InChI=1S/C18H19BrN6O5/c1-4-23(5-2)12-6-7-15(16(9-12)20-11(3)26)21-22-18-14(19)8-13(24(27)28)10-17(18)25(29)30/h6-10H,4-5H2,1-3H3,(H,20,26) CH$LINK: CAS 52697-38-8 CH$LINK: INCHIKEY WFFKSTRPZWRBEW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003370; Organic compounds; Organoheterocyclic compounds; Azobenzenes AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011727967.txt b/BAFG/MSBNK-BAFG-CSL25011727967.txt index 9036c8dca04..65a8c9aa707 100644 --- a/BAFG/MSBNK-BAFG-CSL25011727967.txt +++ b/BAFG/MSBNK-BAFG-CSL25011727967.txt @@ -14,6 +14,7 @@ CH$SMILES: CCN(CC)C1=CC(=C(C=C1)N=NC2=C(C=C(C=C2Br)[N+](=O)[O-])[N+](=O)[O-])NC( CH$IUPAC: InChI=1S/C18H19BrN6O5/c1-4-23(5-2)12-6-7-15(16(9-12)20-11(3)26)21-22-18-14(19)8-13(24(27)28)10-17(18)25(29)30/h6-10H,4-5H2,1-3H3,(H,20,26) CH$LINK: CAS 52697-38-8 CH$LINK: INCHIKEY WFFKSTRPZWRBEW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003370; Organic compounds; Organoheterocyclic compounds; Azobenzenes AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011727968.txt b/BAFG/MSBNK-BAFG-CSL25011727968.txt index bdec380783a..17030031c5f 100644 --- a/BAFG/MSBNK-BAFG-CSL25011727968.txt +++ b/BAFG/MSBNK-BAFG-CSL25011727968.txt @@ -14,6 +14,7 @@ CH$SMILES: CCN(CC)C1=CC(=C(C=C1)N=NC2=C(C=C(C=C2Br)[N+](=O)[O-])[N+](=O)[O-])NC( CH$IUPAC: InChI=1S/C18H19BrN6O5/c1-4-23(5-2)12-6-7-15(16(9-12)20-11(3)26)21-22-18-14(19)8-13(24(27)28)10-17(18)25(29)30/h6-10H,4-5H2,1-3H3,(H,20,26) CH$LINK: CAS 52697-38-8 CH$LINK: INCHIKEY WFFKSTRPZWRBEW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003370; Organic compounds; Organoheterocyclic compounds; Azobenzenes AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011727969.txt b/BAFG/MSBNK-BAFG-CSL25011727969.txt index ba272974a45..6f802bd951f 100644 --- a/BAFG/MSBNK-BAFG-CSL25011727969.txt +++ b/BAFG/MSBNK-BAFG-CSL25011727969.txt @@ -14,6 +14,7 @@ CH$SMILES: CCN(CC)C1=CC(=C(C=C1)N=NC2=C(C=C(C=C2Br)[N+](=O)[O-])[N+](=O)[O-])NC( CH$IUPAC: InChI=1S/C18H19BrN6O5/c1-4-23(5-2)12-6-7-15(16(9-12)20-11(3)26)21-22-18-14(19)8-13(24(27)28)10-17(18)25(29)30/h6-10H,4-5H2,1-3H3,(H,20,26) CH$LINK: CAS 52697-38-8 CH$LINK: INCHIKEY WFFKSTRPZWRBEW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003370; Organic compounds; Organoheterocyclic compounds; Azobenzenes AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011727970.txt b/BAFG/MSBNK-BAFG-CSL25011727970.txt index 22c947f39f4..0f8276aaed7 100644 --- a/BAFG/MSBNK-BAFG-CSL25011727970.txt +++ b/BAFG/MSBNK-BAFG-CSL25011727970.txt @@ -14,6 +14,7 @@ CH$SMILES: CCN(CC)C1=CC(=C(C=C1)N=NC2=C(C=C(C=C2Br)[N+](=O)[O-])[N+](=O)[O-])NC( CH$IUPAC: InChI=1S/C18H19BrN6O5/c1-4-23(5-2)12-6-7-15(16(9-12)20-11(3)26)21-22-18-14(19)8-13(24(27)28)10-17(18)25(29)30/h6-10H,4-5H2,1-3H3,(H,20,26) CH$LINK: CAS 52697-38-8 CH$LINK: INCHIKEY WFFKSTRPZWRBEW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003370; Organic compounds; Organoheterocyclic compounds; Azobenzenes AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011727971.txt b/BAFG/MSBNK-BAFG-CSL25011727971.txt index 908d5e874e5..bb53ba22e56 100644 --- a/BAFG/MSBNK-BAFG-CSL25011727971.txt +++ b/BAFG/MSBNK-BAFG-CSL25011727971.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3)O)O CH$IUPAC: InChI=1S/C14H8O4/c15-10-6-5-9-11(14(10)18)13(17)8-4-2-1-3-7(8)12(9)16/h1-6,15,18H CH$LINK: CAS 72-48-0 CH$LINK: INCHIKEY RGCKGOZRHPZPFP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000151; Organic compounds; Benzenoids; Anthracenes; Anthraquinones AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011727972.txt b/BAFG/MSBNK-BAFG-CSL25011727972.txt index f7a3054da66..8f2c66cee0e 100644 --- a/BAFG/MSBNK-BAFG-CSL25011727972.txt +++ b/BAFG/MSBNK-BAFG-CSL25011727972.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3)O)O CH$IUPAC: InChI=1S/C14H8O4/c15-10-6-5-9-11(14(10)18)13(17)8-4-2-1-3-7(8)12(9)16/h1-6,15,18H CH$LINK: CAS 72-48-0 CH$LINK: INCHIKEY RGCKGOZRHPZPFP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000151; Organic compounds; Benzenoids; Anthracenes; Anthraquinones AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011727973.txt b/BAFG/MSBNK-BAFG-CSL25011727973.txt index 5fd6c18289b..f2bd886bf00 100644 --- a/BAFG/MSBNK-BAFG-CSL25011727973.txt +++ b/BAFG/MSBNK-BAFG-CSL25011727973.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3)O)O CH$IUPAC: InChI=1S/C14H8O4/c15-10-6-5-9-11(14(10)18)13(17)8-4-2-1-3-7(8)12(9)16/h1-6,15,18H CH$LINK: CAS 72-48-0 CH$LINK: INCHIKEY RGCKGOZRHPZPFP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000151; Organic compounds; Benzenoids; Anthracenes; Anthraquinones AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011727974.txt b/BAFG/MSBNK-BAFG-CSL25011727974.txt index 078377cf7e3..6e046bf7159 100644 --- a/BAFG/MSBNK-BAFG-CSL25011727974.txt +++ b/BAFG/MSBNK-BAFG-CSL25011727974.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3)O)O CH$IUPAC: InChI=1S/C14H8O4/c15-10-6-5-9-11(14(10)18)13(17)8-4-2-1-3-7(8)12(9)16/h1-6,15,18H CH$LINK: CAS 72-48-0 CH$LINK: INCHIKEY RGCKGOZRHPZPFP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000151; Organic compounds; Benzenoids; Anthracenes; Anthraquinones AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011727975.txt b/BAFG/MSBNK-BAFG-CSL25011727975.txt index d0983df9e7d..68bb68fcae2 100644 --- a/BAFG/MSBNK-BAFG-CSL25011727975.txt +++ b/BAFG/MSBNK-BAFG-CSL25011727975.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3)O)O CH$IUPAC: InChI=1S/C14H8O4/c15-10-6-5-9-11(14(10)18)13(17)8-4-2-1-3-7(8)12(9)16/h1-6,15,18H CH$LINK: CAS 72-48-0 CH$LINK: INCHIKEY RGCKGOZRHPZPFP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000151; Organic compounds; Benzenoids; Anthracenes; Anthraquinones AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011727976.txt b/BAFG/MSBNK-BAFG-CSL25011727976.txt index d2d308287fc..774eb96f265 100644 --- a/BAFG/MSBNK-BAFG-CSL25011727976.txt +++ b/BAFG/MSBNK-BAFG-CSL25011727976.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3)O)O CH$IUPAC: InChI=1S/C14H8O4/c15-10-6-5-9-11(14(10)18)13(17)8-4-2-1-3-7(8)12(9)16/h1-6,15,18H CH$LINK: CAS 72-48-0 CH$LINK: INCHIKEY RGCKGOZRHPZPFP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000151; Organic compounds; Benzenoids; Anthracenes; Anthraquinones AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011727977.txt b/BAFG/MSBNK-BAFG-CSL25011727977.txt index 5730aee4309..0dbe0cfb6bf 100644 --- a/BAFG/MSBNK-BAFG-CSL25011727977.txt +++ b/BAFG/MSBNK-BAFG-CSL25011727977.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3)O)O CH$IUPAC: InChI=1S/C14H8O4/c15-10-6-5-9-11(14(10)18)13(17)8-4-2-1-3-7(8)12(9)16/h1-6,15,18H CH$LINK: CAS 72-48-0 CH$LINK: INCHIKEY RGCKGOZRHPZPFP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000151; Organic compounds; Benzenoids; Anthracenes; Anthraquinones AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011727978.txt b/BAFG/MSBNK-BAFG-CSL25011727978.txt index adc37914a51..cf8f3f57ace 100644 --- a/BAFG/MSBNK-BAFG-CSL25011727978.txt +++ b/BAFG/MSBNK-BAFG-CSL25011727978.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3)O)O CH$IUPAC: InChI=1S/C14H8O4/c15-10-6-5-9-11(14(10)18)13(17)8-4-2-1-3-7(8)12(9)16/h1-6,15,18H CH$LINK: CAS 72-48-0 CH$LINK: INCHIKEY RGCKGOZRHPZPFP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000151; Organic compounds; Benzenoids; Anthracenes; Anthraquinones AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011727979.txt b/BAFG/MSBNK-BAFG-CSL25011727979.txt index d83f9e71a5d..e5767934947 100644 --- a/BAFG/MSBNK-BAFG-CSL25011727979.txt +++ b/BAFG/MSBNK-BAFG-CSL25011727979.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3)O)O CH$IUPAC: InChI=1S/C14H8O4/c15-10-6-5-9-11(14(10)18)13(17)8-4-2-1-3-7(8)12(9)16/h1-6,15,18H CH$LINK: CAS 72-48-0 CH$LINK: INCHIKEY RGCKGOZRHPZPFP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000151; Organic compounds; Benzenoids; Anthracenes; Anthraquinones AC$INSTRUMENT: TripleTOF X500R SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011731477.txt b/BAFG/MSBNK-BAFG-CSL25011731477.txt index 4284980ae30..65ceac95920 100644 --- a/BAFG/MSBNK-BAFG-CSL25011731477.txt +++ b/BAFG/MSBNK-BAFG-CSL25011731477.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCOC(=O)C1=CC=CC=C1C(=O)C2=C(C=C(C=C2)N(CC)CC)O CH$IUPAC: InChI=1S/C24H31NO4/c1-4-7-8-11-16-29-24(28)20-13-10-9-12-19(20)23(27)21-15-14-18(17-22(21)26)25(5-2)6-3/h9-10,12-15,17,26H,4-8,11,16H2,1-3H3 CH$LINK: CAS 302776-68-7 CH$LINK: INCHIKEY FDATWRLUYRHCJE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011731478.txt b/BAFG/MSBNK-BAFG-CSL25011731478.txt index 1f6b6f01e75..8e7928e48ec 100644 --- a/BAFG/MSBNK-BAFG-CSL25011731478.txt +++ b/BAFG/MSBNK-BAFG-CSL25011731478.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCOC(=O)C1=CC=CC=C1C(=O)C2=C(C=C(C=C2)N(CC)CC)O CH$IUPAC: InChI=1S/C24H31NO4/c1-4-7-8-11-16-29-24(28)20-13-10-9-12-19(20)23(27)21-15-14-18(17-22(21)26)25(5-2)6-3/h9-10,12-15,17,26H,4-8,11,16H2,1-3H3 CH$LINK: CAS 302776-68-7 CH$LINK: INCHIKEY FDATWRLUYRHCJE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011731479.txt b/BAFG/MSBNK-BAFG-CSL25011731479.txt index e146f0ce1b6..164fc48fbce 100644 --- a/BAFG/MSBNK-BAFG-CSL25011731479.txt +++ b/BAFG/MSBNK-BAFG-CSL25011731479.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCOC(=O)C1=CC=CC=C1C(=O)C2=C(C=C(C=C2)N(CC)CC)O CH$IUPAC: InChI=1S/C24H31NO4/c1-4-7-8-11-16-29-24(28)20-13-10-9-12-19(20)23(27)21-15-14-18(17-22(21)26)25(5-2)6-3/h9-10,12-15,17,26H,4-8,11,16H2,1-3H3 CH$LINK: CAS 302776-68-7 CH$LINK: INCHIKEY FDATWRLUYRHCJE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011731480.txt b/BAFG/MSBNK-BAFG-CSL25011731480.txt index a773256ca57..863d3d74dfa 100644 --- a/BAFG/MSBNK-BAFG-CSL25011731480.txt +++ b/BAFG/MSBNK-BAFG-CSL25011731480.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCOC(=O)C1=CC=CC=C1C(=O)C2=C(C=C(C=C2)N(CC)CC)O CH$IUPAC: InChI=1S/C24H31NO4/c1-4-7-8-11-16-29-24(28)20-13-10-9-12-19(20)23(27)21-15-14-18(17-22(21)26)25(5-2)6-3/h9-10,12-15,17,26H,4-8,11,16H2,1-3H3 CH$LINK: CAS 302776-68-7 CH$LINK: INCHIKEY FDATWRLUYRHCJE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011731481.txt b/BAFG/MSBNK-BAFG-CSL25011731481.txt index 63b0bab650f..a2ed02eeaee 100644 --- a/BAFG/MSBNK-BAFG-CSL25011731481.txt +++ b/BAFG/MSBNK-BAFG-CSL25011731481.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCOC(=O)C1=CC=CC=C1C(=O)C2=C(C=C(C=C2)N(CC)CC)O CH$IUPAC: InChI=1S/C24H31NO4/c1-4-7-8-11-16-29-24(28)20-13-10-9-12-19(20)23(27)21-15-14-18(17-22(21)26)25(5-2)6-3/h9-10,12-15,17,26H,4-8,11,16H2,1-3H3 CH$LINK: CAS 302776-68-7 CH$LINK: INCHIKEY FDATWRLUYRHCJE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011731482.txt b/BAFG/MSBNK-BAFG-CSL25011731482.txt index a28ffe1cc57..21c85129737 100644 --- a/BAFG/MSBNK-BAFG-CSL25011731482.txt +++ b/BAFG/MSBNK-BAFG-CSL25011731482.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCOC(=O)C1=CC=CC=C1C(=O)C2=C(C=C(C=C2)N(CC)CC)O CH$IUPAC: InChI=1S/C24H31NO4/c1-4-7-8-11-16-29-24(28)20-13-10-9-12-19(20)23(27)21-15-14-18(17-22(21)26)25(5-2)6-3/h9-10,12-15,17,26H,4-8,11,16H2,1-3H3 CH$LINK: CAS 302776-68-7 CH$LINK: INCHIKEY FDATWRLUYRHCJE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011731483.txt b/BAFG/MSBNK-BAFG-CSL25011731483.txt index 72748666708..19bb70f3049 100644 --- a/BAFG/MSBNK-BAFG-CSL25011731483.txt +++ b/BAFG/MSBNK-BAFG-CSL25011731483.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCOC(=O)C1=CC=CC=C1C(=O)C2=C(C=C(C=C2)N(CC)CC)O CH$IUPAC: InChI=1S/C24H31NO4/c1-4-7-8-11-16-29-24(28)20-13-10-9-12-19(20)23(27)21-15-14-18(17-22(21)26)25(5-2)6-3/h9-10,12-15,17,26H,4-8,11,16H2,1-3H3 CH$LINK: CAS 302776-68-7 CH$LINK: INCHIKEY FDATWRLUYRHCJE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011731484.txt b/BAFG/MSBNK-BAFG-CSL25011731484.txt index c865b0016d8..6233f01fb26 100644 --- a/BAFG/MSBNK-BAFG-CSL25011731484.txt +++ b/BAFG/MSBNK-BAFG-CSL25011731484.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCOC(=O)C1=CC=CC=C1C(=O)C2=C(C=C(C=C2)N(CC)CC)O CH$IUPAC: InChI=1S/C24H31NO4/c1-4-7-8-11-16-29-24(28)20-13-10-9-12-19(20)23(27)21-15-14-18(17-22(21)26)25(5-2)6-3/h9-10,12-15,17,26H,4-8,11,16H2,1-3H3 CH$LINK: CAS 302776-68-7 CH$LINK: INCHIKEY FDATWRLUYRHCJE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011731485.txt b/BAFG/MSBNK-BAFG-CSL25011731485.txt index d7f2c73a045..08cf95d6afa 100644 --- a/BAFG/MSBNK-BAFG-CSL25011731485.txt +++ b/BAFG/MSBNK-BAFG-CSL25011731485.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCOC(=O)C1=CC=CC=C1C(=O)C2=C(C=C(C=C2)N(CC)CC)O CH$IUPAC: InChI=1S/C24H31NO4/c1-4-7-8-11-16-29-24(28)20-13-10-9-12-19(20)23(27)21-15-14-18(17-22(21)26)25(5-2)6-3/h9-10,12-15,17,26H,4-8,11,16H2,1-3H3 CH$LINK: CAS 302776-68-7 CH$LINK: INCHIKEY FDATWRLUYRHCJE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011731486.txt b/BAFG/MSBNK-BAFG-CSL25011731486.txt index ead65cabaef..3d2c4b86e98 100644 --- a/BAFG/MSBNK-BAFG-CSL25011731486.txt +++ b/BAFG/MSBNK-BAFG-CSL25011731486.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCOC(=O)C1=CC=CC=C1C(=O)C2=C(C=C(C=C2)N(CC)CC)O CH$IUPAC: InChI=1S/C24H31NO4/c1-4-7-8-11-16-29-24(28)20-13-10-9-12-19(20)23(27)21-15-14-18(17-22(21)26)25(5-2)6-3/h9-10,12-15,17,26H,4-8,11,16H2,1-3H3 CH$LINK: CAS 302776-68-7 CH$LINK: INCHIKEY FDATWRLUYRHCJE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011731487.txt b/BAFG/MSBNK-BAFG-CSL25011731487.txt index 42ecbca4805..afd66d423bb 100644 --- a/BAFG/MSBNK-BAFG-CSL25011731487.txt +++ b/BAFG/MSBNK-BAFG-CSL25011731487.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCOC(=O)C1=CC=CC=C1C(=O)C2=C(C=C(C=C2)N(CC)CC)O CH$IUPAC: InChI=1S/C24H31NO4/c1-4-7-8-11-16-29-24(28)20-13-10-9-12-19(20)23(27)21-15-14-18(17-22(21)26)25(5-2)6-3/h9-10,12-15,17,26H,4-8,11,16H2,1-3H3 CH$LINK: CAS 302776-68-7 CH$LINK: INCHIKEY FDATWRLUYRHCJE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011731488.txt b/BAFG/MSBNK-BAFG-CSL25011731488.txt index ea2823a5dc4..8544364d75a 100644 --- a/BAFG/MSBNK-BAFG-CSL25011731488.txt +++ b/BAFG/MSBNK-BAFG-CSL25011731488.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCOC(=O)C1=CC=CC=C1C(=O)C2=C(C=C(C=C2)N(CC)CC)O CH$IUPAC: InChI=1S/C24H31NO4/c1-4-7-8-11-16-29-24(28)20-13-10-9-12-19(20)23(27)21-15-14-18(17-22(21)26)25(5-2)6-3/h9-10,12-15,17,26H,4-8,11,16H2,1-3H3 CH$LINK: CAS 302776-68-7 CH$LINK: INCHIKEY FDATWRLUYRHCJE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011731489.txt b/BAFG/MSBNK-BAFG-CSL25011731489.txt index c72fac20a7d..510b9b3fc17 100644 --- a/BAFG/MSBNK-BAFG-CSL25011731489.txt +++ b/BAFG/MSBNK-BAFG-CSL25011731489.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCOC(=O)C1=CC=CC=C1C(=O)C2=C(C=C(C=C2)N(CC)CC)O CH$IUPAC: InChI=1S/C24H31NO4/c1-4-7-8-11-16-29-24(28)20-13-10-9-12-19(20)23(27)21-15-14-18(17-22(21)26)25(5-2)6-3/h9-10,12-15,17,26H,4-8,11,16H2,1-3H3 CH$LINK: CAS 302776-68-7 CH$LINK: INCHIKEY FDATWRLUYRHCJE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011731490.txt b/BAFG/MSBNK-BAFG-CSL25011731490.txt index f39ce24f264..891b507c2d4 100644 --- a/BAFG/MSBNK-BAFG-CSL25011731490.txt +++ b/BAFG/MSBNK-BAFG-CSL25011731490.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCOC(=O)C1=CC=CC=C1C(=O)C2=C(C=C(C=C2)N(CC)CC)O CH$IUPAC: InChI=1S/C24H31NO4/c1-4-7-8-11-16-29-24(28)20-13-10-9-12-19(20)23(27)21-15-14-18(17-22(21)26)25(5-2)6-3/h9-10,12-15,17,26H,4-8,11,16H2,1-3H3 CH$LINK: CAS 302776-68-7 CH$LINK: INCHIKEY FDATWRLUYRHCJE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011731491.txt b/BAFG/MSBNK-BAFG-CSL25011731491.txt index f92752e5aa2..e0f51434fb9 100644 --- a/BAFG/MSBNK-BAFG-CSL25011731491.txt +++ b/BAFG/MSBNK-BAFG-CSL25011731491.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCOC(=O)C1=CC=CC=C1C(=O)C2=C(C=C(C=C2)N(CC)CC)O CH$IUPAC: InChI=1S/C24H31NO4/c1-4-7-8-11-16-29-24(28)20-13-10-9-12-19(20)23(27)21-15-14-18(17-22(21)26)25(5-2)6-3/h9-10,12-15,17,26H,4-8,11,16H2,1-3H3 CH$LINK: CAS 302776-68-7 CH$LINK: INCHIKEY FDATWRLUYRHCJE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011731492.txt b/BAFG/MSBNK-BAFG-CSL25011731492.txt index b26598ed0ca..556b1d24ba4 100644 --- a/BAFG/MSBNK-BAFG-CSL25011731492.txt +++ b/BAFG/MSBNK-BAFG-CSL25011731492.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCCCOC(=O)C1=CC=CC=C1C(=O)C2=C(C=C(C=C2)N(CC)CC)O CH$IUPAC: InChI=1S/C24H31NO4/c1-4-7-8-11-16-29-24(28)20-13-10-9-12-19(20)23(27)21-15-14-18(17-22(21)26)25(5-2)6-3/h9-10,12-15,17,26H,4-8,11,16H2,1-3H3 CH$LINK: CAS 302776-68-7 CH$LINK: INCHIKEY FDATWRLUYRHCJE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734040.txt b/BAFG/MSBNK-BAFG-CSL25011734040.txt index cc4e9118f26..92223771f18 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734040.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734040.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCOCCOS(=O)(=O)O CH$IUPAC: InChI=1S/C6H14O5S/c1-2-3-4-10-5-6-11-12(7,8)9/h2-6H2,1H3,(H,7,8,9) CH$LINK: CAS 927-96-8 CH$LINK: INCHIKEY XAULISWKJQTUOD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003455; Organic compounds; Organic acids and derivatives; Organic sulfuric acids and derivatives; Sulfuric acid esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734041.txt b/BAFG/MSBNK-BAFG-CSL25011734041.txt index 7586c2b91a6..0e76f88a8f3 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734041.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734041.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCOCCOS(=O)(=O)O CH$IUPAC: InChI=1S/C6H14O5S/c1-2-3-4-10-5-6-11-12(7,8)9/h2-6H2,1H3,(H,7,8,9) CH$LINK: CAS 927-96-8 CH$LINK: INCHIKEY XAULISWKJQTUOD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003455; Organic compounds; Organic acids and derivatives; Organic sulfuric acids and derivatives; Sulfuric acid esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734042.txt b/BAFG/MSBNK-BAFG-CSL25011734042.txt index 320476806d0..1bae3fa1b2b 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734042.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734042.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCOCCOS(=O)(=O)O CH$IUPAC: InChI=1S/C6H14O5S/c1-2-3-4-10-5-6-11-12(7,8)9/h2-6H2,1H3,(H,7,8,9) CH$LINK: CAS 927-96-8 CH$LINK: INCHIKEY XAULISWKJQTUOD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003455; Organic compounds; Organic acids and derivatives; Organic sulfuric acids and derivatives; Sulfuric acid esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734043.txt b/BAFG/MSBNK-BAFG-CSL25011734043.txt index 225846d7c8d..f8b7757cdbd 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734043.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734043.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCOCCOS(=O)(=O)O CH$IUPAC: InChI=1S/C6H14O5S/c1-2-3-4-10-5-6-11-12(7,8)9/h2-6H2,1H3,(H,7,8,9) CH$LINK: CAS 927-96-8 CH$LINK: INCHIKEY XAULISWKJQTUOD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003455; Organic compounds; Organic acids and derivatives; Organic sulfuric acids and derivatives; Sulfuric acid esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734044.txt b/BAFG/MSBNK-BAFG-CSL25011734044.txt index 856a7e0dcde..592d13d0617 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734044.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734044.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCOCCOS(=O)(=O)O CH$IUPAC: InChI=1S/C6H14O5S/c1-2-3-4-10-5-6-11-12(7,8)9/h2-6H2,1H3,(H,7,8,9) CH$LINK: CAS 927-96-8 CH$LINK: INCHIKEY XAULISWKJQTUOD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003455; Organic compounds; Organic acids and derivatives; Organic sulfuric acids and derivatives; Sulfuric acid esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734045.txt b/BAFG/MSBNK-BAFG-CSL25011734045.txt index 352ec31e69f..69b8cafc178 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734045.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734045.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCOCCOS(=O)(=O)O CH$IUPAC: InChI=1S/C6H14O5S/c1-2-3-4-10-5-6-11-12(7,8)9/h2-6H2,1H3,(H,7,8,9) CH$LINK: CAS 927-96-8 CH$LINK: INCHIKEY XAULISWKJQTUOD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003455; Organic compounds; Organic acids and derivatives; Organic sulfuric acids and derivatives; Sulfuric acid esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734046.txt b/BAFG/MSBNK-BAFG-CSL25011734046.txt index d50e7735da1..4e77eeeebfb 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734046.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734046.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCOCCOS(=O)(=O)O CH$IUPAC: InChI=1S/C6H14O5S/c1-2-3-4-10-5-6-11-12(7,8)9/h2-6H2,1H3,(H,7,8,9) CH$LINK: CAS 927-96-8 CH$LINK: INCHIKEY XAULISWKJQTUOD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003455; Organic compounds; Organic acids and derivatives; Organic sulfuric acids and derivatives; Sulfuric acid esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734047.txt b/BAFG/MSBNK-BAFG-CSL25011734047.txt index a5a7359b217..d10d03c1c59 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734047.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734047.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCOCCOS(=O)(=O)O CH$IUPAC: InChI=1S/C6H14O5S/c1-2-3-4-10-5-6-11-12(7,8)9/h2-6H2,1H3,(H,7,8,9) CH$LINK: CAS 927-96-8 CH$LINK: INCHIKEY XAULISWKJQTUOD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003455; Organic compounds; Organic acids and derivatives; Organic sulfuric acids and derivatives; Sulfuric acid esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734048.txt b/BAFG/MSBNK-BAFG-CSL25011734048.txt index b4b2f75c9f3..b9c6e0869d4 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734048.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734048.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCOCCOS(=O)(=O)O CH$IUPAC: InChI=1S/C6H14O5S/c1-2-3-4-10-5-6-11-12(7,8)9/h2-6H2,1H3,(H,7,8,9) CH$LINK: CAS 927-96-8 CH$LINK: INCHIKEY XAULISWKJQTUOD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003455; Organic compounds; Organic acids and derivatives; Organic sulfuric acids and derivatives; Sulfuric acid esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734049.txt b/BAFG/MSBNK-BAFG-CSL25011734049.txt index e9365008cce..8299864e2a5 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734049.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734049.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCOCCOS(=O)(=O)O CH$IUPAC: InChI=1S/C6H14O5S/c1-2-3-4-10-5-6-11-12(7,8)9/h2-6H2,1H3,(H,7,8,9) CH$LINK: CAS 927-96-8 CH$LINK: INCHIKEY XAULISWKJQTUOD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003455; Organic compounds; Organic acids and derivatives; Organic sulfuric acids and derivatives; Sulfuric acid esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734050.txt b/BAFG/MSBNK-BAFG-CSL25011734050.txt index 038675eb2bd..de6414f4c4d 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734050.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734050.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCOCCOS(=O)(=O)O CH$IUPAC: InChI=1S/C6H14O5S/c1-2-3-4-10-5-6-11-12(7,8)9/h2-6H2,1H3,(H,7,8,9) CH$LINK: CAS 927-96-8 CH$LINK: INCHIKEY XAULISWKJQTUOD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003455; Organic compounds; Organic acids and derivatives; Organic sulfuric acids and derivatives; Sulfuric acid esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734051.txt b/BAFG/MSBNK-BAFG-CSL25011734051.txt index db1560b7a3e..227c0ccb570 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734051.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734051.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCOCCOS(=O)(=O)O CH$IUPAC: InChI=1S/C6H14O5S/c1-2-3-4-10-5-6-11-12(7,8)9/h2-6H2,1H3,(H,7,8,9) CH$LINK: CAS 927-96-8 CH$LINK: INCHIKEY XAULISWKJQTUOD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003455; Organic compounds; Organic acids and derivatives; Organic sulfuric acids and derivatives; Sulfuric acid esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734052.txt b/BAFG/MSBNK-BAFG-CSL25011734052.txt index a674bf91e3a..db7330a3372 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734052.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734052.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCOCCOS(=O)(=O)O CH$IUPAC: InChI=1S/C6H14O5S/c1-2-3-4-10-5-6-11-12(7,8)9/h2-6H2,1H3,(H,7,8,9) CH$LINK: CAS 927-96-8 CH$LINK: INCHIKEY XAULISWKJQTUOD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003455; Organic compounds; Organic acids and derivatives; Organic sulfuric acids and derivatives; Sulfuric acid esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734053.txt b/BAFG/MSBNK-BAFG-CSL25011734053.txt index 32b7f2be1ec..4cc4f76527e 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734053.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734053.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCOCCOS(=O)(=O)O CH$IUPAC: InChI=1S/C6H14O5S/c1-2-3-4-10-5-6-11-12(7,8)9/h2-6H2,1H3,(H,7,8,9) CH$LINK: CAS 927-96-8 CH$LINK: INCHIKEY XAULISWKJQTUOD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003455; Organic compounds; Organic acids and derivatives; Organic sulfuric acids and derivatives; Sulfuric acid esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734054.txt b/BAFG/MSBNK-BAFG-CSL25011734054.txt index b3787cbd90a..100300b5e69 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734054.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734054.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCOCCOS(=O)(=O)O CH$IUPAC: InChI=1S/C6H14O5S/c1-2-3-4-10-5-6-11-12(7,8)9/h2-6H2,1H3,(H,7,8,9) CH$LINK: CAS 927-96-8 CH$LINK: INCHIKEY XAULISWKJQTUOD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003455; Organic compounds; Organic acids and derivatives; Organic sulfuric acids and derivatives; Sulfuric acid esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734055.txt b/BAFG/MSBNK-BAFG-CSL25011734055.txt index faea9108d1e..743aa817dfb 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734055.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734055.txt @@ -15,6 +15,7 @@ CH$SMILES: CCCCOCCOS(=O)(=O)O CH$IUPAC: InChI=1S/C6H14O5S/c1-2-3-4-10-5-6-11-12(7,8)9/h2-6H2,1H3,(H,7,8,9) CH$LINK: CAS 927-96-8 CH$LINK: INCHIKEY XAULISWKJQTUOD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003455; Organic compounds; Organic acids and derivatives; Organic sulfuric acids and derivatives; Sulfuric acid esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734056.txt b/BAFG/MSBNK-BAFG-CSL25011734056.txt index 5cfe03a330c..00880baa9c2 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734056.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734056.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=C(NC=CC1=O)CSC2=NC3=C(N2)C=C(C=C3)OC(F)F CH$IUPAC: InChI=1S/C15H13F2N3O3S/c1-22-13-11(18-5-4-12(13)21)7-24-15-19-9-3-2-8(23-14(16)17)6-10(9)20-15/h2-6,14H,7H2,1H3,(H,18,21)(H,19,20) CH$LINK: CAS 141854-21-9 CH$LINK: INCHIKEY ILLQTAPXYCRJRB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734057.txt b/BAFG/MSBNK-BAFG-CSL25011734057.txt index 5a9fd1c6eee..7211f0bd53b 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734057.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734057.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=C(NC=CC1=O)CSC2=NC3=C(N2)C=C(C=C3)OC(F)F CH$IUPAC: InChI=1S/C15H13F2N3O3S/c1-22-13-11(18-5-4-12(13)21)7-24-15-19-9-3-2-8(23-14(16)17)6-10(9)20-15/h2-6,14H,7H2,1H3,(H,18,21)(H,19,20) CH$LINK: CAS 141854-21-9 CH$LINK: INCHIKEY ILLQTAPXYCRJRB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734058.txt b/BAFG/MSBNK-BAFG-CSL25011734058.txt index 92684161a28..4f0672b99fd 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734058.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734058.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=C(NC=CC1=O)CSC2=NC3=C(N2)C=C(C=C3)OC(F)F CH$IUPAC: InChI=1S/C15H13F2N3O3S/c1-22-13-11(18-5-4-12(13)21)7-24-15-19-9-3-2-8(23-14(16)17)6-10(9)20-15/h2-6,14H,7H2,1H3,(H,18,21)(H,19,20) CH$LINK: CAS 141854-21-9 CH$LINK: INCHIKEY ILLQTAPXYCRJRB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734059.txt b/BAFG/MSBNK-BAFG-CSL25011734059.txt index 78dade0d058..c2484fc79ea 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734059.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734059.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=C(NC=CC1=O)CSC2=NC3=C(N2)C=C(C=C3)OC(F)F CH$IUPAC: InChI=1S/C15H13F2N3O3S/c1-22-13-11(18-5-4-12(13)21)7-24-15-19-9-3-2-8(23-14(16)17)6-10(9)20-15/h2-6,14H,7H2,1H3,(H,18,21)(H,19,20) CH$LINK: CAS 141854-21-9 CH$LINK: INCHIKEY ILLQTAPXYCRJRB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734060.txt b/BAFG/MSBNK-BAFG-CSL25011734060.txt index 91b8b682987..892ad6a9a7e 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734060.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734060.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=C(NC=CC1=O)CSC2=NC3=C(N2)C=C(C=C3)OC(F)F CH$IUPAC: InChI=1S/C15H13F2N3O3S/c1-22-13-11(18-5-4-12(13)21)7-24-15-19-9-3-2-8(23-14(16)17)6-10(9)20-15/h2-6,14H,7H2,1H3,(H,18,21)(H,19,20) CH$LINK: CAS 141854-21-9 CH$LINK: INCHIKEY ILLQTAPXYCRJRB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734061.txt b/BAFG/MSBNK-BAFG-CSL25011734061.txt index f6cd8a5903b..3d6bde5c537 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734061.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734061.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=C(NC=CC1=O)CSC2=NC3=C(N2)C=C(C=C3)OC(F)F CH$IUPAC: InChI=1S/C15H13F2N3O3S/c1-22-13-11(18-5-4-12(13)21)7-24-15-19-9-3-2-8(23-14(16)17)6-10(9)20-15/h2-6,14H,7H2,1H3,(H,18,21)(H,19,20) CH$LINK: CAS 141854-21-9 CH$LINK: INCHIKEY ILLQTAPXYCRJRB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734062.txt b/BAFG/MSBNK-BAFG-CSL25011734062.txt index 79e1e1c555a..b77be8edd8b 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734062.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734062.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=C(NC=CC1=O)CSC2=NC3=C(N2)C=C(C=C3)OC(F)F CH$IUPAC: InChI=1S/C15H13F2N3O3S/c1-22-13-11(18-5-4-12(13)21)7-24-15-19-9-3-2-8(23-14(16)17)6-10(9)20-15/h2-6,14H,7H2,1H3,(H,18,21)(H,19,20) CH$LINK: CAS 141854-21-9 CH$LINK: INCHIKEY ILLQTAPXYCRJRB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734063.txt b/BAFG/MSBNK-BAFG-CSL25011734063.txt index 0e6a45c21a8..4b68d2f016e 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734063.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734063.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=C(NC=CC1=O)CSC2=NC3=C(N2)C=C(C=C3)OC(F)F CH$IUPAC: InChI=1S/C15H13F2N3O3S/c1-22-13-11(18-5-4-12(13)21)7-24-15-19-9-3-2-8(23-14(16)17)6-10(9)20-15/h2-6,14H,7H2,1H3,(H,18,21)(H,19,20) CH$LINK: CAS 141854-21-9 CH$LINK: INCHIKEY ILLQTAPXYCRJRB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734064.txt b/BAFG/MSBNK-BAFG-CSL25011734064.txt index 1f5f77a3d35..549b70d3386 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734064.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734064.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=C(NC=CC1=O)CSC2=NC3=C(N2)C=C(C=C3)OC(F)F CH$IUPAC: InChI=1S/C15H13F2N3O3S/c1-22-13-11(18-5-4-12(13)21)7-24-15-19-9-3-2-8(23-14(16)17)6-10(9)20-15/h2-6,14H,7H2,1H3,(H,18,21)(H,19,20) CH$LINK: CAS 141854-21-9 CH$LINK: INCHIKEY ILLQTAPXYCRJRB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734065.txt b/BAFG/MSBNK-BAFG-CSL25011734065.txt index 99b823246d9..05322d4b5a4 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734065.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734065.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=C(NC=CC1=O)CSC2=NC3=C(N2)C=C(C=C3)OC(F)F CH$IUPAC: InChI=1S/C15H13F2N3O3S/c1-22-13-11(18-5-4-12(13)21)7-24-15-19-9-3-2-8(23-14(16)17)6-10(9)20-15/h2-6,14H,7H2,1H3,(H,18,21)(H,19,20) CH$LINK: CAS 141854-21-9 CH$LINK: INCHIKEY ILLQTAPXYCRJRB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734066.txt b/BAFG/MSBNK-BAFG-CSL25011734066.txt index 488a6258b03..7f83761fa17 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734066.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734066.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=C(NC=CC1=O)CSC2=NC3=C(N2)C=C(C=C3)OC(F)F CH$IUPAC: InChI=1S/C15H13F2N3O3S/c1-22-13-11(18-5-4-12(13)21)7-24-15-19-9-3-2-8(23-14(16)17)6-10(9)20-15/h2-6,14H,7H2,1H3,(H,18,21)(H,19,20) CH$LINK: CAS 141854-21-9 CH$LINK: INCHIKEY ILLQTAPXYCRJRB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734067.txt b/BAFG/MSBNK-BAFG-CSL25011734067.txt index 5bf09c7c151..4282eac06b6 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734067.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734067.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=C(NC=CC1=O)CSC2=NC3=C(N2)C=C(C=C3)OC(F)F CH$IUPAC: InChI=1S/C15H13F2N3O3S/c1-22-13-11(18-5-4-12(13)21)7-24-15-19-9-3-2-8(23-14(16)17)6-10(9)20-15/h2-6,14H,7H2,1H3,(H,18,21)(H,19,20) CH$LINK: CAS 141854-21-9 CH$LINK: INCHIKEY ILLQTAPXYCRJRB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734068.txt b/BAFG/MSBNK-BAFG-CSL25011734068.txt index 4d794e93688..c9d19353296 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734068.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734068.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=C(NC=CC1=O)CSC2=NC3=C(N2)C=C(C=C3)OC(F)F CH$IUPAC: InChI=1S/C15H13F2N3O3S/c1-22-13-11(18-5-4-12(13)21)7-24-15-19-9-3-2-8(23-14(16)17)6-10(9)20-15/h2-6,14H,7H2,1H3,(H,18,21)(H,19,20) CH$LINK: CAS 141854-21-9 CH$LINK: INCHIKEY ILLQTAPXYCRJRB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734069.txt b/BAFG/MSBNK-BAFG-CSL25011734069.txt index e5385bc46da..6741f3c547a 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734069.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734069.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=C(NC=CC1=O)CSC2=NC3=C(N2)C=C(C=C3)OC(F)F CH$IUPAC: InChI=1S/C15H13F2N3O3S/c1-22-13-11(18-5-4-12(13)21)7-24-15-19-9-3-2-8(23-14(16)17)6-10(9)20-15/h2-6,14H,7H2,1H3,(H,18,21)(H,19,20) CH$LINK: CAS 141854-21-9 CH$LINK: INCHIKEY ILLQTAPXYCRJRB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734070.txt b/BAFG/MSBNK-BAFG-CSL25011734070.txt index 08a46769632..154f9322868 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734070.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734070.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=C(NC=CC1=O)CSC2=NC3=C(N2)C=C(C=C3)OC(F)F CH$IUPAC: InChI=1S/C15H13F2N3O3S/c1-22-13-11(18-5-4-12(13)21)7-24-15-19-9-3-2-8(23-14(16)17)6-10(9)20-15/h2-6,14H,7H2,1H3,(H,18,21)(H,19,20) CH$LINK: CAS 141854-21-9 CH$LINK: INCHIKEY ILLQTAPXYCRJRB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734071.txt b/BAFG/MSBNK-BAFG-CSL25011734071.txt index e45b04ba60e..cedc4909296 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734071.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734071.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=C(NC=CC1=O)CSC2=NC3=C(N2)C=C(C=C3)OC(F)F CH$IUPAC: InChI=1S/C15H13F2N3O3S/c1-22-13-11(18-5-4-12(13)21)7-24-15-19-9-3-2-8(23-14(16)17)6-10(9)20-15/h2-6,14H,7H2,1H3,(H,18,21)(H,19,20) CH$LINK: CAS 141854-21-9 CH$LINK: INCHIKEY ILLQTAPXYCRJRB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734072.txt b/BAFG/MSBNK-BAFG-CSL25011734072.txt index 55885c34f03..c1b33e68245 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734072.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734072.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=CC=C1N)N=NC2=CC=C(C=C2)[N+](=O)[O-] CH$IUPAC: InChI=1S/C12H10N4O2/c13-9-1-3-10(4-2-9)14-15-11-5-7-12(8-6-11)16(17)18/h1-8H,13H2 CH$LINK: CAS 730-40-5 CH$LINK: INCHIKEY UNBOSJFEZZJZLR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003370; Organic compounds; Organoheterocyclic compounds; Azobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734073.txt b/BAFG/MSBNK-BAFG-CSL25011734073.txt index 667d6f83a84..acc8a415917 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734073.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734073.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=CC=C1N)N=NC2=CC=C(C=C2)[N+](=O)[O-] CH$IUPAC: InChI=1S/C12H10N4O2/c13-9-1-3-10(4-2-9)14-15-11-5-7-12(8-6-11)16(17)18/h1-8H,13H2 CH$LINK: CAS 730-40-5 CH$LINK: INCHIKEY UNBOSJFEZZJZLR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003370; Organic compounds; Organoheterocyclic compounds; Azobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734074.txt b/BAFG/MSBNK-BAFG-CSL25011734074.txt index adcf5cf45b8..c7a8bef1318 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734074.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734074.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=CC=C1N)N=NC2=CC=C(C=C2)[N+](=O)[O-] CH$IUPAC: InChI=1S/C12H10N4O2/c13-9-1-3-10(4-2-9)14-15-11-5-7-12(8-6-11)16(17)18/h1-8H,13H2 CH$LINK: CAS 730-40-5 CH$LINK: INCHIKEY UNBOSJFEZZJZLR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003370; Organic compounds; Organoheterocyclic compounds; Azobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734075.txt b/BAFG/MSBNK-BAFG-CSL25011734075.txt index ebe629ef677..98f8c2ce181 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734075.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734075.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=CC=C1N)N=NC2=CC=C(C=C2)[N+](=O)[O-] CH$IUPAC: InChI=1S/C12H10N4O2/c13-9-1-3-10(4-2-9)14-15-11-5-7-12(8-6-11)16(17)18/h1-8H,13H2 CH$LINK: CAS 730-40-5 CH$LINK: INCHIKEY UNBOSJFEZZJZLR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003370; Organic compounds; Organoheterocyclic compounds; Azobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734076.txt b/BAFG/MSBNK-BAFG-CSL25011734076.txt index 897f03ee24b..12972b1b1bc 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734076.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734076.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=CC=C1N)N=NC2=CC=C(C=C2)[N+](=O)[O-] CH$IUPAC: InChI=1S/C12H10N4O2/c13-9-1-3-10(4-2-9)14-15-11-5-7-12(8-6-11)16(17)18/h1-8H,13H2 CH$LINK: CAS 730-40-5 CH$LINK: INCHIKEY UNBOSJFEZZJZLR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003370; Organic compounds; Organoheterocyclic compounds; Azobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734077.txt b/BAFG/MSBNK-BAFG-CSL25011734077.txt index 2487d0e53d9..d86f2e29b43 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734077.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734077.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=CC=C1N)N=NC2=CC=C(C=C2)[N+](=O)[O-] CH$IUPAC: InChI=1S/C12H10N4O2/c13-9-1-3-10(4-2-9)14-15-11-5-7-12(8-6-11)16(17)18/h1-8H,13H2 CH$LINK: CAS 730-40-5 CH$LINK: INCHIKEY UNBOSJFEZZJZLR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003370; Organic compounds; Organoheterocyclic compounds; Azobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734078.txt b/BAFG/MSBNK-BAFG-CSL25011734078.txt index e61eb339cfa..cea1a3ad978 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734078.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734078.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=CC=C1N)N=NC2=CC=C(C=C2)[N+](=O)[O-] CH$IUPAC: InChI=1S/C12H10N4O2/c13-9-1-3-10(4-2-9)14-15-11-5-7-12(8-6-11)16(17)18/h1-8H,13H2 CH$LINK: CAS 730-40-5 CH$LINK: INCHIKEY UNBOSJFEZZJZLR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003370; Organic compounds; Organoheterocyclic compounds; Azobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734079.txt b/BAFG/MSBNK-BAFG-CSL25011734079.txt index deaefa1ace9..3f74986f818 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734079.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734079.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=CC=C1N)N=NC2=CC=C(C=C2)[N+](=O)[O-] CH$IUPAC: InChI=1S/C12H10N4O2/c13-9-1-3-10(4-2-9)14-15-11-5-7-12(8-6-11)16(17)18/h1-8H,13H2 CH$LINK: CAS 730-40-5 CH$LINK: INCHIKEY UNBOSJFEZZJZLR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003370; Organic compounds; Organoheterocyclic compounds; Azobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734080.txt b/BAFG/MSBNK-BAFG-CSL25011734080.txt index 9ddf73425d5..496650d075c 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734080.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734080.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=CC=C1N)N=NC2=CC=C(C=C2)[N+](=O)[O-] CH$IUPAC: InChI=1S/C12H10N4O2/c13-9-1-3-10(4-2-9)14-15-11-5-7-12(8-6-11)16(17)18/h1-8H,13H2 CH$LINK: CAS 730-40-5 CH$LINK: INCHIKEY UNBOSJFEZZJZLR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003370; Organic compounds; Organoheterocyclic compounds; Azobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734081.txt b/BAFG/MSBNK-BAFG-CSL25011734081.txt index ab5b8fce251..5e2fbe8c584 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734081.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734081.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=CC=C1N)N=NC2=CC=C(C=C2)[N+](=O)[O-] CH$IUPAC: InChI=1S/C12H10N4O2/c13-9-1-3-10(4-2-9)14-15-11-5-7-12(8-6-11)16(17)18/h1-8H,13H2 CH$LINK: CAS 730-40-5 CH$LINK: INCHIKEY UNBOSJFEZZJZLR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003370; Organic compounds; Organoheterocyclic compounds; Azobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734082.txt b/BAFG/MSBNK-BAFG-CSL25011734082.txt index 8bcf087abb2..b2318b55237 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734082.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734082.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=CC=C1N)N=NC2=CC=C(C=C2)[N+](=O)[O-] CH$IUPAC: InChI=1S/C12H10N4O2/c13-9-1-3-10(4-2-9)14-15-11-5-7-12(8-6-11)16(17)18/h1-8H,13H2 CH$LINK: CAS 730-40-5 CH$LINK: INCHIKEY UNBOSJFEZZJZLR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003370; Organic compounds; Organoheterocyclic compounds; Azobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734083.txt b/BAFG/MSBNK-BAFG-CSL25011734083.txt index 5786ba597a2..c2dd13bb6bb 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734083.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734083.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=CC=C1N)N=NC2=CC=C(C=C2)[N+](=O)[O-] CH$IUPAC: InChI=1S/C12H10N4O2/c13-9-1-3-10(4-2-9)14-15-11-5-7-12(8-6-11)16(17)18/h1-8H,13H2 CH$LINK: CAS 730-40-5 CH$LINK: INCHIKEY UNBOSJFEZZJZLR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003370; Organic compounds; Organoheterocyclic compounds; Azobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734084.txt b/BAFG/MSBNK-BAFG-CSL25011734084.txt index f39478ff712..f2ebb705d41 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734084.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734084.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(CC(O)CO)C(=O)c1c(I)c(NC(=O)C(CO)CO)c(I)c(c1I)C(=O)N(C)CC(O)CO CH$IUPAC: InChI=1S/C20H28I3N3O9/c1-25(3-10(31)7-29)19(34)12-14(21)13(20(35)26(2)4-11(32)8-30)16(23)17(15(12)22)24-18(33)9(5-27)6-28/h9-11,27-32H,3-8H2,1-2H3,(H,24,33) CH$LINK: CAS 136949-58-1 CH$LINK: INCHIKEY YLPBXIKWXNRACS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734085.txt b/BAFG/MSBNK-BAFG-CSL25011734085.txt index 97291baf715..19a21472d67 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734085.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734085.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(CC(O)CO)C(=O)c1c(I)c(NC(=O)C(CO)CO)c(I)c(c1I)C(=O)N(C)CC(O)CO CH$IUPAC: InChI=1S/C20H28I3N3O9/c1-25(3-10(31)7-29)19(34)12-14(21)13(20(35)26(2)4-11(32)8-30)16(23)17(15(12)22)24-18(33)9(5-27)6-28/h9-11,27-32H,3-8H2,1-2H3,(H,24,33) CH$LINK: CAS 136949-58-1 CH$LINK: INCHIKEY YLPBXIKWXNRACS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734086.txt b/BAFG/MSBNK-BAFG-CSL25011734086.txt index 30ea9ef437a..944b68f9c33 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734086.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734086.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(CC(O)CO)C(=O)c1c(I)c(NC(=O)C(CO)CO)c(I)c(c1I)C(=O)N(C)CC(O)CO CH$IUPAC: InChI=1S/C20H28I3N3O9/c1-25(3-10(31)7-29)19(34)12-14(21)13(20(35)26(2)4-11(32)8-30)16(23)17(15(12)22)24-18(33)9(5-27)6-28/h9-11,27-32H,3-8H2,1-2H3,(H,24,33) CH$LINK: CAS 136949-58-1 CH$LINK: INCHIKEY YLPBXIKWXNRACS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734087.txt b/BAFG/MSBNK-BAFG-CSL25011734087.txt index f70ad5630e6..5bb6e3b9ff8 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734087.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734087.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(CC(O)CO)C(=O)c1c(I)c(NC(=O)C(CO)CO)c(I)c(c1I)C(=O)N(C)CC(O)CO CH$IUPAC: InChI=1S/C20H28I3N3O9/c1-25(3-10(31)7-29)19(34)12-14(21)13(20(35)26(2)4-11(32)8-30)16(23)17(15(12)22)24-18(33)9(5-27)6-28/h9-11,27-32H,3-8H2,1-2H3,(H,24,33) CH$LINK: CAS 136949-58-1 CH$LINK: INCHIKEY YLPBXIKWXNRACS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734088.txt b/BAFG/MSBNK-BAFG-CSL25011734088.txt index 297311d45bd..df480f51f5b 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734088.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734088.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(CC(O)CO)C(=O)c1c(I)c(NC(=O)C(CO)CO)c(I)c(c1I)C(=O)N(C)CC(O)CO CH$IUPAC: InChI=1S/C20H28I3N3O9/c1-25(3-10(31)7-29)19(34)12-14(21)13(20(35)26(2)4-11(32)8-30)16(23)17(15(12)22)24-18(33)9(5-27)6-28/h9-11,27-32H,3-8H2,1-2H3,(H,24,33) CH$LINK: CAS 136949-58-1 CH$LINK: INCHIKEY YLPBXIKWXNRACS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734089.txt b/BAFG/MSBNK-BAFG-CSL25011734089.txt index fa5305c3456..674e54778c8 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734089.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734089.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(CC(O)CO)C(=O)c1c(I)c(NC(=O)C(CO)CO)c(I)c(c1I)C(=O)N(C)CC(O)CO CH$IUPAC: InChI=1S/C20H28I3N3O9/c1-25(3-10(31)7-29)19(34)12-14(21)13(20(35)26(2)4-11(32)8-30)16(23)17(15(12)22)24-18(33)9(5-27)6-28/h9-11,27-32H,3-8H2,1-2H3,(H,24,33) CH$LINK: CAS 136949-58-1 CH$LINK: INCHIKEY YLPBXIKWXNRACS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734090.txt b/BAFG/MSBNK-BAFG-CSL25011734090.txt index 5846e4b2226..cdec62bb2b0 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734090.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734090.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(CC(O)CO)C(=O)c1c(I)c(NC(=O)C(CO)CO)c(I)c(c1I)C(=O)N(C)CC(O)CO CH$IUPAC: InChI=1S/C20H28I3N3O9/c1-25(3-10(31)7-29)19(34)12-14(21)13(20(35)26(2)4-11(32)8-30)16(23)17(15(12)22)24-18(33)9(5-27)6-28/h9-11,27-32H,3-8H2,1-2H3,(H,24,33) CH$LINK: CAS 136949-58-1 CH$LINK: INCHIKEY YLPBXIKWXNRACS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734091.txt b/BAFG/MSBNK-BAFG-CSL25011734091.txt index f6ecc57d44d..8b753c97a78 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734091.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734091.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(CC(O)CO)C(=O)c1c(I)c(NC(=O)C(CO)CO)c(I)c(c1I)C(=O)N(C)CC(O)CO CH$IUPAC: InChI=1S/C20H28I3N3O9/c1-25(3-10(31)7-29)19(34)12-14(21)13(20(35)26(2)4-11(32)8-30)16(23)17(15(12)22)24-18(33)9(5-27)6-28/h9-11,27-32H,3-8H2,1-2H3,(H,24,33) CH$LINK: CAS 136949-58-1 CH$LINK: INCHIKEY YLPBXIKWXNRACS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734092.txt b/BAFG/MSBNK-BAFG-CSL25011734092.txt index 4d0de6d73b3..8e25e9c8ffe 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734092.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734092.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(CC(O)CO)C(=O)c1c(I)c(NC(=O)C(CO)CO)c(I)c(c1I)C(=O)N(C)CC(O)CO CH$IUPAC: InChI=1S/C20H28I3N3O9/c1-25(3-10(31)7-29)19(34)12-14(21)13(20(35)26(2)4-11(32)8-30)16(23)17(15(12)22)24-18(33)9(5-27)6-28/h9-11,27-32H,3-8H2,1-2H3,(H,24,33) CH$LINK: CAS 136949-58-1 CH$LINK: INCHIKEY YLPBXIKWXNRACS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734093.txt b/BAFG/MSBNK-BAFG-CSL25011734093.txt index 002e36a2cc1..10bb9454e42 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734093.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734093.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(CC(O)CO)C(=O)c1c(I)c(NC(=O)C(CO)CO)c(I)c(c1I)C(=O)N(C)CC(O)CO CH$IUPAC: InChI=1S/C20H28I3N3O9/c1-25(3-10(31)7-29)19(34)12-14(21)13(20(35)26(2)4-11(32)8-30)16(23)17(15(12)22)24-18(33)9(5-27)6-28/h9-11,27-32H,3-8H2,1-2H3,(H,24,33) CH$LINK: CAS 136949-58-1 CH$LINK: INCHIKEY YLPBXIKWXNRACS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734094.txt b/BAFG/MSBNK-BAFG-CSL25011734094.txt index 936f1bc1852..1473668826f 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734094.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734094.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(CC(O)CO)C(=O)c1c(I)c(NC(=O)C(CO)CO)c(I)c(c1I)C(=O)N(C)CC(O)CO CH$IUPAC: InChI=1S/C20H28I3N3O9/c1-25(3-10(31)7-29)19(34)12-14(21)13(20(35)26(2)4-11(32)8-30)16(23)17(15(12)22)24-18(33)9(5-27)6-28/h9-11,27-32H,3-8H2,1-2H3,(H,24,33) CH$LINK: CAS 136949-58-1 CH$LINK: INCHIKEY YLPBXIKWXNRACS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734095.txt b/BAFG/MSBNK-BAFG-CSL25011734095.txt index 4db389b0fb2..5be16449fc2 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734095.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734095.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(CC(O)CO)C(=O)c1c(I)c(NC(=O)C(CO)CO)c(I)c(c1I)C(=O)N(C)CC(O)CO CH$IUPAC: InChI=1S/C20H28I3N3O9/c1-25(3-10(31)7-29)19(34)12-14(21)13(20(35)26(2)4-11(32)8-30)16(23)17(15(12)22)24-18(33)9(5-27)6-28/h9-11,27-32H,3-8H2,1-2H3,(H,24,33) CH$LINK: CAS 136949-58-1 CH$LINK: INCHIKEY YLPBXIKWXNRACS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734096.txt b/BAFG/MSBNK-BAFG-CSL25011734096.txt index d253db535c0..8aa1b98352f 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734096.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734096.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(CC(O)CO)C(=O)c1c(I)c(NC(=O)C(CO)CO)c(I)c(c1I)C(=O)N(C)CC(O)CO CH$IUPAC: InChI=1S/C20H28I3N3O9/c1-25(3-10(31)7-29)19(34)12-14(21)13(20(35)26(2)4-11(32)8-30)16(23)17(15(12)22)24-18(33)9(5-27)6-28/h9-11,27-32H,3-8H2,1-2H3,(H,24,33) CH$LINK: CAS 136949-58-1 CH$LINK: INCHIKEY YLPBXIKWXNRACS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734097.txt b/BAFG/MSBNK-BAFG-CSL25011734097.txt index 422d8831125..5ce58144ebc 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734097.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734097.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(CC(O)CO)C(=O)c1c(I)c(NC(=O)C(CO)CO)c(I)c(c1I)C(=O)N(C)CC(O)CO CH$IUPAC: InChI=1S/C20H28I3N3O9/c1-25(3-10(31)7-29)19(34)12-14(21)13(20(35)26(2)4-11(32)8-30)16(23)17(15(12)22)24-18(33)9(5-27)6-28/h9-11,27-32H,3-8H2,1-2H3,(H,24,33) CH$LINK: CAS 136949-58-1 CH$LINK: INCHIKEY YLPBXIKWXNRACS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734098.txt b/BAFG/MSBNK-BAFG-CSL25011734098.txt index e9490c57f27..465230844b0 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734098.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734098.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(CC(O)CO)C(=O)c1c(I)c(NC(=O)C(CO)CO)c(I)c(c1I)C(=O)N(C)CC(O)CO CH$IUPAC: InChI=1S/C20H28I3N3O9/c1-25(3-10(31)7-29)19(34)12-14(21)13(20(35)26(2)4-11(32)8-30)16(23)17(15(12)22)24-18(33)9(5-27)6-28/h9-11,27-32H,3-8H2,1-2H3,(H,24,33) CH$LINK: CAS 136949-58-1 CH$LINK: INCHIKEY YLPBXIKWXNRACS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734099.txt b/BAFG/MSBNK-BAFG-CSL25011734099.txt index 022cced6dbf..fc7ab43dfe7 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734099.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734099.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(CC(O)CO)C(=O)c1c(I)c(NC(=O)C(CO)CO)c(I)c(c1I)C(=O)N(C)CC(O)CO CH$IUPAC: InChI=1S/C20H28I3N3O9/c1-25(3-10(31)7-29)19(34)12-14(21)13(20(35)26(2)4-11(32)8-30)16(23)17(15(12)22)24-18(33)9(5-27)6-28/h9-11,27-32H,3-8H2,1-2H3,(H,24,33) CH$LINK: CAS 136949-58-1 CH$LINK: INCHIKEY YLPBXIKWXNRACS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734100.txt b/BAFG/MSBNK-BAFG-CSL25011734100.txt index 7f064a7f89e..22c5718348d 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734100.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734100.txt @@ -15,6 +15,7 @@ CH$SMILES: C(COCCOCCOCCO)O CH$IUPAC: InChI=1S/C8H18O5/c9-1-3-11-5-7-13-8-6-12-4-2-10/h9-10H,1-8H2 CH$LINK: CAS 112-60-7 CH$LINK: INCHIKEY UWHCKJMYHZGTIT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000254; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734101.txt b/BAFG/MSBNK-BAFG-CSL25011734101.txt index d3f5fb38dbd..17f475edbb3 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734101.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734101.txt @@ -15,6 +15,7 @@ CH$SMILES: C(COCCOCCOCCO)O CH$IUPAC: InChI=1S/C8H18O5/c9-1-3-11-5-7-13-8-6-12-4-2-10/h9-10H,1-8H2 CH$LINK: CAS 112-60-7 CH$LINK: INCHIKEY UWHCKJMYHZGTIT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000254; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734102.txt b/BAFG/MSBNK-BAFG-CSL25011734102.txt index 791a5765331..dd7c8c60486 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734102.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734102.txt @@ -15,6 +15,7 @@ CH$SMILES: C(COCCOCCOCCO)O CH$IUPAC: InChI=1S/C8H18O5/c9-1-3-11-5-7-13-8-6-12-4-2-10/h9-10H,1-8H2 CH$LINK: CAS 112-60-7 CH$LINK: INCHIKEY UWHCKJMYHZGTIT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000254; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734103.txt b/BAFG/MSBNK-BAFG-CSL25011734103.txt index 54f1661879e..29024d3ef1a 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734103.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734103.txt @@ -15,6 +15,7 @@ CH$SMILES: C(COCCOCCOCCO)O CH$IUPAC: InChI=1S/C8H18O5/c9-1-3-11-5-7-13-8-6-12-4-2-10/h9-10H,1-8H2 CH$LINK: CAS 112-60-7 CH$LINK: INCHIKEY UWHCKJMYHZGTIT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000254; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734104.txt b/BAFG/MSBNK-BAFG-CSL25011734104.txt index f6d1e38804d..1529d8eaa95 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734104.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734104.txt @@ -15,6 +15,7 @@ CH$SMILES: C(COCCOCCOCCO)O CH$IUPAC: InChI=1S/C8H18O5/c9-1-3-11-5-7-13-8-6-12-4-2-10/h9-10H,1-8H2 CH$LINK: CAS 112-60-7 CH$LINK: INCHIKEY UWHCKJMYHZGTIT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000254; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734105.txt b/BAFG/MSBNK-BAFG-CSL25011734105.txt index 974a6174cb7..9e5702b0d9b 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734105.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734105.txt @@ -15,6 +15,7 @@ CH$SMILES: C(COCCOCCOCCO)O CH$IUPAC: InChI=1S/C8H18O5/c9-1-3-11-5-7-13-8-6-12-4-2-10/h9-10H,1-8H2 CH$LINK: CAS 112-60-7 CH$LINK: INCHIKEY UWHCKJMYHZGTIT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000254; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734106.txt b/BAFG/MSBNK-BAFG-CSL25011734106.txt index f0a6547f38a..88c0b910aa7 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734106.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734106.txt @@ -15,6 +15,7 @@ CH$SMILES: C(COCCOCCOCCO)O CH$IUPAC: InChI=1S/C8H18O5/c9-1-3-11-5-7-13-8-6-12-4-2-10/h9-10H,1-8H2 CH$LINK: CAS 112-60-7 CH$LINK: INCHIKEY UWHCKJMYHZGTIT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000254; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734107.txt b/BAFG/MSBNK-BAFG-CSL25011734107.txt index 6f3e989267e..cd2cea9b7a2 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734107.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734107.txt @@ -15,6 +15,7 @@ CH$SMILES: C(COCCOCCOCCO)O CH$IUPAC: InChI=1S/C8H18O5/c9-1-3-11-5-7-13-8-6-12-4-2-10/h9-10H,1-8H2 CH$LINK: CAS 112-60-7 CH$LINK: INCHIKEY UWHCKJMYHZGTIT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000254; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734108.txt b/BAFG/MSBNK-BAFG-CSL25011734108.txt index 9b10388f70f..7a5c0a95d14 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734108.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734108.txt @@ -15,6 +15,7 @@ CH$SMILES: C(COCCOCCOCCO)O CH$IUPAC: InChI=1S/C8H18O5/c9-1-3-11-5-7-13-8-6-12-4-2-10/h9-10H,1-8H2 CH$LINK: CAS 112-60-7 CH$LINK: INCHIKEY UWHCKJMYHZGTIT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000254; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734109.txt b/BAFG/MSBNK-BAFG-CSL25011734109.txt index 14dc6a8fefd..94ac3f3ff21 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734109.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734109.txt @@ -15,6 +15,7 @@ CH$SMILES: C(COCCOCCOCCO)O CH$IUPAC: InChI=1S/C8H18O5/c9-1-3-11-5-7-13-8-6-12-4-2-10/h9-10H,1-8H2 CH$LINK: CAS 112-60-7 CH$LINK: INCHIKEY UWHCKJMYHZGTIT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000254; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734110.txt b/BAFG/MSBNK-BAFG-CSL25011734110.txt index e24229048ea..06cfb18260d 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734110.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734110.txt @@ -15,6 +15,7 @@ CH$SMILES: C(COCCOCCOCCO)O CH$IUPAC: InChI=1S/C8H18O5/c9-1-3-11-5-7-13-8-6-12-4-2-10/h9-10H,1-8H2 CH$LINK: CAS 112-60-7 CH$LINK: INCHIKEY UWHCKJMYHZGTIT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000254; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734111.txt b/BAFG/MSBNK-BAFG-CSL25011734111.txt index e62d795208c..6130e9a314e 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734111.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734111.txt @@ -15,6 +15,7 @@ CH$SMILES: C(COCCOCCOCCO)O CH$IUPAC: InChI=1S/C8H18O5/c9-1-3-11-5-7-13-8-6-12-4-2-10/h9-10H,1-8H2 CH$LINK: CAS 112-60-7 CH$LINK: INCHIKEY UWHCKJMYHZGTIT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000254; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734112.txt b/BAFG/MSBNK-BAFG-CSL25011734112.txt index a35e2e76f2d..34d4f2273ea 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734112.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734112.txt @@ -15,6 +15,7 @@ CH$SMILES: C(COCCOCCOCCO)O CH$IUPAC: InChI=1S/C8H18O5/c9-1-3-11-5-7-13-8-6-12-4-2-10/h9-10H,1-8H2 CH$LINK: CAS 112-60-7 CH$LINK: INCHIKEY UWHCKJMYHZGTIT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000254; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734113.txt b/BAFG/MSBNK-BAFG-CSL25011734113.txt index 14d2066e7d6..a7388fb4d6e 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734113.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734113.txt @@ -15,6 +15,7 @@ CH$SMILES: C(COCCOCCOCCO)O CH$IUPAC: InChI=1S/C8H18O5/c9-1-3-11-5-7-13-8-6-12-4-2-10/h9-10H,1-8H2 CH$LINK: CAS 112-60-7 CH$LINK: INCHIKEY UWHCKJMYHZGTIT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000254; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734114.txt b/BAFG/MSBNK-BAFG-CSL25011734114.txt index 839295d9c4b..049271e3de2 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734114.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734114.txt @@ -15,6 +15,7 @@ CH$SMILES: C(COCCOCCOCCO)O CH$IUPAC: InChI=1S/C8H18O5/c9-1-3-11-5-7-13-8-6-12-4-2-10/h9-10H,1-8H2 CH$LINK: CAS 112-60-7 CH$LINK: INCHIKEY UWHCKJMYHZGTIT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000254; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734115.txt b/BAFG/MSBNK-BAFG-CSL25011734115.txt index 7364db2911e..6487768f078 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734115.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734115.txt @@ -15,6 +15,7 @@ CH$SMILES: C(COCCOCCOCCO)O CH$IUPAC: InChI=1S/C8H18O5/c9-1-3-11-5-7-13-8-6-12-4-2-10/h9-10H,1-8H2 CH$LINK: CAS 112-60-7 CH$LINK: INCHIKEY UWHCKJMYHZGTIT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000254; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734116.txt b/BAFG/MSBNK-BAFG-CSL25011734116.txt index 85b037d8743..632d89f5f2f 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734116.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734116.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=NC(=CC=C1)C CH$IUPAC: InChI=1S/C7H9N/c1-6-4-3-5-7(2)8-6/h3-5H,1-2H3 CH$LINK: CAS 108-48-5 CH$LINK: INCHIKEY OISVCGZHLKNMSJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004152; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Methylpyridines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734117.txt b/BAFG/MSBNK-BAFG-CSL25011734117.txt index 5e926385411..0b7a84cf633 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734117.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734117.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=NC(=CC=C1)C CH$IUPAC: InChI=1S/C7H9N/c1-6-4-3-5-7(2)8-6/h3-5H,1-2H3 CH$LINK: CAS 108-48-5 CH$LINK: INCHIKEY OISVCGZHLKNMSJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004152; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Methylpyridines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734118.txt b/BAFG/MSBNK-BAFG-CSL25011734118.txt index 41948b90c9d..7d24789aa28 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734118.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734118.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=NC(=CC=C1)C CH$IUPAC: InChI=1S/C7H9N/c1-6-4-3-5-7(2)8-6/h3-5H,1-2H3 CH$LINK: CAS 108-48-5 CH$LINK: INCHIKEY OISVCGZHLKNMSJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004152; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Methylpyridines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734119.txt b/BAFG/MSBNK-BAFG-CSL25011734119.txt index cd67eaed95e..b9e79d0764a 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734119.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734119.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=NC(=CC=C1)C CH$IUPAC: InChI=1S/C7H9N/c1-6-4-3-5-7(2)8-6/h3-5H,1-2H3 CH$LINK: CAS 108-48-5 CH$LINK: INCHIKEY OISVCGZHLKNMSJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004152; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Methylpyridines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734120.txt b/BAFG/MSBNK-BAFG-CSL25011734120.txt index ba5d75b38c2..855170a4cf8 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734120.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734120.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=NC(=CC=C1)C CH$IUPAC: InChI=1S/C7H9N/c1-6-4-3-5-7(2)8-6/h3-5H,1-2H3 CH$LINK: CAS 108-48-5 CH$LINK: INCHIKEY OISVCGZHLKNMSJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004152; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Methylpyridines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734121.txt b/BAFG/MSBNK-BAFG-CSL25011734121.txt index d9b73eebb78..e699106d4a5 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734121.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734121.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=NC(=CC=C1)C CH$IUPAC: InChI=1S/C7H9N/c1-6-4-3-5-7(2)8-6/h3-5H,1-2H3 CH$LINK: CAS 108-48-5 CH$LINK: INCHIKEY OISVCGZHLKNMSJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004152; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Methylpyridines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734122.txt b/BAFG/MSBNK-BAFG-CSL25011734122.txt index 1e51941f453..619389646db 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734122.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734122.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=NC(=CC=C1)C CH$IUPAC: InChI=1S/C7H9N/c1-6-4-3-5-7(2)8-6/h3-5H,1-2H3 CH$LINK: CAS 108-48-5 CH$LINK: INCHIKEY OISVCGZHLKNMSJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004152; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Methylpyridines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734123.txt b/BAFG/MSBNK-BAFG-CSL25011734123.txt index 93ac832c0a4..36aeb992d53 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734123.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734123.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=NC(=CC=C1)C CH$IUPAC: InChI=1S/C7H9N/c1-6-4-3-5-7(2)8-6/h3-5H,1-2H3 CH$LINK: CAS 108-48-5 CH$LINK: INCHIKEY OISVCGZHLKNMSJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004152; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Methylpyridines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734124.txt b/BAFG/MSBNK-BAFG-CSL25011734124.txt index bb814ddcba9..71aeba700a5 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734124.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734124.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=NC(=CC=C1)C CH$IUPAC: InChI=1S/C7H9N/c1-6-4-3-5-7(2)8-6/h3-5H,1-2H3 CH$LINK: CAS 108-48-5 CH$LINK: INCHIKEY OISVCGZHLKNMSJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004152; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Methylpyridines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734125.txt b/BAFG/MSBNK-BAFG-CSL25011734125.txt index a1476668281..68db7cc8b90 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734125.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734125.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=NC(=CC=C1)C CH$IUPAC: InChI=1S/C7H9N/c1-6-4-3-5-7(2)8-6/h3-5H,1-2H3 CH$LINK: CAS 108-48-5 CH$LINK: INCHIKEY OISVCGZHLKNMSJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004152; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Methylpyridines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734126.txt b/BAFG/MSBNK-BAFG-CSL25011734126.txt index 9f6e2dc7a34..3fc12ccbb6e 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734126.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734126.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=NC(=CC=C1)C CH$IUPAC: InChI=1S/C7H9N/c1-6-4-3-5-7(2)8-6/h3-5H,1-2H3 CH$LINK: CAS 108-48-5 CH$LINK: INCHIKEY OISVCGZHLKNMSJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004152; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Methylpyridines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734127.txt b/BAFG/MSBNK-BAFG-CSL25011734127.txt index aa548dec4a9..11fea178cf7 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734127.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734127.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=NC(=CC=C1)C CH$IUPAC: InChI=1S/C7H9N/c1-6-4-3-5-7(2)8-6/h3-5H,1-2H3 CH$LINK: CAS 108-48-5 CH$LINK: INCHIKEY OISVCGZHLKNMSJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004152; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Methylpyridines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734128.txt b/BAFG/MSBNK-BAFG-CSL25011734128.txt index b436b83ce66..bb7870e0534 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734128.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734128.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=NC(=CC=C1)C CH$IUPAC: InChI=1S/C7H9N/c1-6-4-3-5-7(2)8-6/h3-5H,1-2H3 CH$LINK: CAS 108-48-5 CH$LINK: INCHIKEY OISVCGZHLKNMSJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004152; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Methylpyridines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734129.txt b/BAFG/MSBNK-BAFG-CSL25011734129.txt index 39f475dbf4f..bdac27fa2d1 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734129.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734129.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=NC(=CC=C1)C CH$IUPAC: InChI=1S/C7H9N/c1-6-4-3-5-7(2)8-6/h3-5H,1-2H3 CH$LINK: CAS 108-48-5 CH$LINK: INCHIKEY OISVCGZHLKNMSJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004152; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Methylpyridines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734130.txt b/BAFG/MSBNK-BAFG-CSL25011734130.txt index 6a4cfb7e957..3529db12ee3 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734130.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734130.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=NC(=CC=C1)C CH$IUPAC: InChI=1S/C7H9N/c1-6-4-3-5-7(2)8-6/h3-5H,1-2H3 CH$LINK: CAS 108-48-5 CH$LINK: INCHIKEY OISVCGZHLKNMSJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004152; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Methylpyridines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734131.txt b/BAFG/MSBNK-BAFG-CSL25011734131.txt index b115904bb29..879601266ea 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734131.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734131.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC2=C(C=C1C)N=C(N2)C(C)C CH$IUPAC: InChI=1S/C12H16N2/c1-7(2)12-13-10-5-8(3)9(4)6-11(10)14-12/h5-7H,1-4H3,(H,13,14) CH$LINK: CAS 66073-79-8 CH$LINK: INCHIKEY KBNPIBOOPFUXEM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734132.txt b/BAFG/MSBNK-BAFG-CSL25011734132.txt index 8f1ce48959d..78e60187918 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734132.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734132.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC2=C(C=C1C)N=C(N2)C(C)C CH$IUPAC: InChI=1S/C12H16N2/c1-7(2)12-13-10-5-8(3)9(4)6-11(10)14-12/h5-7H,1-4H3,(H,13,14) CH$LINK: CAS 66073-79-8 CH$LINK: INCHIKEY KBNPIBOOPFUXEM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734133.txt b/BAFG/MSBNK-BAFG-CSL25011734133.txt index 8baf3ce2e64..9a2dd653d5e 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734133.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734133.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC2=C(C=C1C)N=C(N2)C(C)C CH$IUPAC: InChI=1S/C12H16N2/c1-7(2)12-13-10-5-8(3)9(4)6-11(10)14-12/h5-7H,1-4H3,(H,13,14) CH$LINK: CAS 66073-79-8 CH$LINK: INCHIKEY KBNPIBOOPFUXEM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734134.txt b/BAFG/MSBNK-BAFG-CSL25011734134.txt index 1d25ec0eca9..3c79c191113 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734134.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734134.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC2=C(C=C1C)N=C(N2)C(C)C CH$IUPAC: InChI=1S/C12H16N2/c1-7(2)12-13-10-5-8(3)9(4)6-11(10)14-12/h5-7H,1-4H3,(H,13,14) CH$LINK: CAS 66073-79-8 CH$LINK: INCHIKEY KBNPIBOOPFUXEM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734135.txt b/BAFG/MSBNK-BAFG-CSL25011734135.txt index 389fc03c4fb..69098a3d859 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734135.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734135.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC2=C(C=C1C)N=C(N2)C(C)C CH$IUPAC: InChI=1S/C12H16N2/c1-7(2)12-13-10-5-8(3)9(4)6-11(10)14-12/h5-7H,1-4H3,(H,13,14) CH$LINK: CAS 66073-79-8 CH$LINK: INCHIKEY KBNPIBOOPFUXEM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734136.txt b/BAFG/MSBNK-BAFG-CSL25011734136.txt index a144c24fe7a..fcf3c79733e 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734136.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734136.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC2=C(C=C1C)N=C(N2)C(C)C CH$IUPAC: InChI=1S/C12H16N2/c1-7(2)12-13-10-5-8(3)9(4)6-11(10)14-12/h5-7H,1-4H3,(H,13,14) CH$LINK: CAS 66073-79-8 CH$LINK: INCHIKEY KBNPIBOOPFUXEM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734137.txt b/BAFG/MSBNK-BAFG-CSL25011734137.txt index 3477e579ae5..c67c5bc5a02 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734137.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734137.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC2=C(C=C1C)N=C(N2)C(C)C CH$IUPAC: InChI=1S/C12H16N2/c1-7(2)12-13-10-5-8(3)9(4)6-11(10)14-12/h5-7H,1-4H3,(H,13,14) CH$LINK: CAS 66073-79-8 CH$LINK: INCHIKEY KBNPIBOOPFUXEM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734138.txt b/BAFG/MSBNK-BAFG-CSL25011734138.txt index 6a74551dc88..0315e76dcb1 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734138.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734138.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC2=C(C=C1C)N=C(N2)C(C)C CH$IUPAC: InChI=1S/C12H16N2/c1-7(2)12-13-10-5-8(3)9(4)6-11(10)14-12/h5-7H,1-4H3,(H,13,14) CH$LINK: CAS 66073-79-8 CH$LINK: INCHIKEY KBNPIBOOPFUXEM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734139.txt b/BAFG/MSBNK-BAFG-CSL25011734139.txt index 6eeca3baafa..cf85dd5e23e 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734139.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734139.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC2=C(C=C1C)N=C(N2)C(C)C CH$IUPAC: InChI=1S/C12H16N2/c1-7(2)12-13-10-5-8(3)9(4)6-11(10)14-12/h5-7H,1-4H3,(H,13,14) CH$LINK: CAS 66073-79-8 CH$LINK: INCHIKEY KBNPIBOOPFUXEM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734140.txt b/BAFG/MSBNK-BAFG-CSL25011734140.txt index e26fa1526e8..0e10f51671f 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734140.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734140.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC2=C(C=C1C)N=C(N2)C(C)C CH$IUPAC: InChI=1S/C12H16N2/c1-7(2)12-13-10-5-8(3)9(4)6-11(10)14-12/h5-7H,1-4H3,(H,13,14) CH$LINK: CAS 66073-79-8 CH$LINK: INCHIKEY KBNPIBOOPFUXEM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734141.txt b/BAFG/MSBNK-BAFG-CSL25011734141.txt index 74c2a661d49..23120603662 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734141.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734141.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC2=C(C=C1C)N=C(N2)C(C)C CH$IUPAC: InChI=1S/C12H16N2/c1-7(2)12-13-10-5-8(3)9(4)6-11(10)14-12/h5-7H,1-4H3,(H,13,14) CH$LINK: CAS 66073-79-8 CH$LINK: INCHIKEY KBNPIBOOPFUXEM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734142.txt b/BAFG/MSBNK-BAFG-CSL25011734142.txt index c3364eb3bdc..161b30f9f37 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734142.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734142.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC2=C(C=C1C)N=C(N2)C(C)C CH$IUPAC: InChI=1S/C12H16N2/c1-7(2)12-13-10-5-8(3)9(4)6-11(10)14-12/h5-7H,1-4H3,(H,13,14) CH$LINK: CAS 66073-79-8 CH$LINK: INCHIKEY KBNPIBOOPFUXEM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734143.txt b/BAFG/MSBNK-BAFG-CSL25011734143.txt index fa18d5c743f..e996efc1cd1 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734143.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734143.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC2=C(C=C1C)N=C(N2)C(C)C CH$IUPAC: InChI=1S/C12H16N2/c1-7(2)12-13-10-5-8(3)9(4)6-11(10)14-12/h5-7H,1-4H3,(H,13,14) CH$LINK: CAS 66073-79-8 CH$LINK: INCHIKEY KBNPIBOOPFUXEM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734144.txt b/BAFG/MSBNK-BAFG-CSL25011734144.txt index fc56ed996a4..4ee8fb0ad6c 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734144.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734144.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC2=C(C=C1C)N=C(N2)C(C)C CH$IUPAC: InChI=1S/C12H16N2/c1-7(2)12-13-10-5-8(3)9(4)6-11(10)14-12/h5-7H,1-4H3,(H,13,14) CH$LINK: CAS 66073-79-8 CH$LINK: INCHIKEY KBNPIBOOPFUXEM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734145.txt b/BAFG/MSBNK-BAFG-CSL25011734145.txt index f28d55e91fb..b3d82c9792e 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734145.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734145.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC2=C(C=C1C)N=C(N2)C(C)C CH$IUPAC: InChI=1S/C12H16N2/c1-7(2)12-13-10-5-8(3)9(4)6-11(10)14-12/h5-7H,1-4H3,(H,13,14) CH$LINK: CAS 66073-79-8 CH$LINK: INCHIKEY KBNPIBOOPFUXEM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734146.txt b/BAFG/MSBNK-BAFG-CSL25011734146.txt index 949364e23bc..cc8710cc336 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734146.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734146.txt @@ -15,6 +15,7 @@ CH$SMILES: CC1=CC2=C(C=C1C)N=C(N2)C(C)C CH$IUPAC: InChI=1S/C12H16N2/c1-7(2)12-13-10-5-8(3)9(4)6-11(10)14-12/h5-7H,1-4H3,(H,13,14) CH$LINK: CAS 66073-79-8 CH$LINK: INCHIKEY KBNPIBOOPFUXEM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734147.txt b/BAFG/MSBNK-BAFG-CSL25011734147.txt index b126f4a508f..a8acf1e9fd5 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734147.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734147.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)C(=CC#N)C2=CC=CC=C2 CH$IUPAC: InChI=1S/C15H11N/c16-12-11-15(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-11H CH$LINK: CAS 3531-24-6 CH$LINK: INCHIKEY RDGWQFSLTSPRBG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734148.txt b/BAFG/MSBNK-BAFG-CSL25011734148.txt index 9226ff939f2..422c6036c85 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734148.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734148.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)C(=CC#N)C2=CC=CC=C2 CH$IUPAC: InChI=1S/C15H11N/c16-12-11-15(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-11H CH$LINK: CAS 3531-24-6 CH$LINK: INCHIKEY RDGWQFSLTSPRBG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734149.txt b/BAFG/MSBNK-BAFG-CSL25011734149.txt index 52d3f42f2b7..aff2b30c2ea 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734149.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734149.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)C(=CC#N)C2=CC=CC=C2 CH$IUPAC: InChI=1S/C15H11N/c16-12-11-15(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-11H CH$LINK: CAS 3531-24-6 CH$LINK: INCHIKEY RDGWQFSLTSPRBG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734150.txt b/BAFG/MSBNK-BAFG-CSL25011734150.txt index fddc0376083..b8f5b85c543 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734150.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734150.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)C(=CC#N)C2=CC=CC=C2 CH$IUPAC: InChI=1S/C15H11N/c16-12-11-15(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-11H CH$LINK: CAS 3531-24-6 CH$LINK: INCHIKEY RDGWQFSLTSPRBG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734151.txt b/BAFG/MSBNK-BAFG-CSL25011734151.txt index 1ca99209d1e..1d27fcb49b6 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734151.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734151.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)C(=CC#N)C2=CC=CC=C2 CH$IUPAC: InChI=1S/C15H11N/c16-12-11-15(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-11H CH$LINK: CAS 3531-24-6 CH$LINK: INCHIKEY RDGWQFSLTSPRBG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734152.txt b/BAFG/MSBNK-BAFG-CSL25011734152.txt index 705dd7eba08..01a03a06e45 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734152.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734152.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)C(=CC#N)C2=CC=CC=C2 CH$IUPAC: InChI=1S/C15H11N/c16-12-11-15(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-11H CH$LINK: CAS 3531-24-6 CH$LINK: INCHIKEY RDGWQFSLTSPRBG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734153.txt b/BAFG/MSBNK-BAFG-CSL25011734153.txt index d3f6ca2f284..7863d617669 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734153.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734153.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)C(=CC#N)C2=CC=CC=C2 CH$IUPAC: InChI=1S/C15H11N/c16-12-11-15(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-11H CH$LINK: CAS 3531-24-6 CH$LINK: INCHIKEY RDGWQFSLTSPRBG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734154.txt b/BAFG/MSBNK-BAFG-CSL25011734154.txt index 97ebdcaa911..0c71bc7a169 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734154.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734154.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)C(=CC#N)C2=CC=CC=C2 CH$IUPAC: InChI=1S/C15H11N/c16-12-11-15(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-11H CH$LINK: CAS 3531-24-6 CH$LINK: INCHIKEY RDGWQFSLTSPRBG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734155.txt b/BAFG/MSBNK-BAFG-CSL25011734155.txt index 8b396086102..09d0bc4f04d 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734155.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734155.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)C(=CC#N)C2=CC=CC=C2 CH$IUPAC: InChI=1S/C15H11N/c16-12-11-15(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-11H CH$LINK: CAS 3531-24-6 CH$LINK: INCHIKEY RDGWQFSLTSPRBG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734156.txt b/BAFG/MSBNK-BAFG-CSL25011734156.txt index 864e3c87a44..250d88eac95 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734156.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734156.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)C(=CC#N)C2=CC=CC=C2 CH$IUPAC: InChI=1S/C15H11N/c16-12-11-15(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-11H CH$LINK: CAS 3531-24-6 CH$LINK: INCHIKEY RDGWQFSLTSPRBG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734157.txt b/BAFG/MSBNK-BAFG-CSL25011734157.txt index 6d7a18ffc55..92edc069c34 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734157.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734157.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)C(=CC#N)C2=CC=CC=C2 CH$IUPAC: InChI=1S/C15H11N/c16-12-11-15(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-11H CH$LINK: CAS 3531-24-6 CH$LINK: INCHIKEY RDGWQFSLTSPRBG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734158.txt b/BAFG/MSBNK-BAFG-CSL25011734158.txt index 637513dc04c..f3e6a4cc290 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734158.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734158.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)C(=CC#N)C2=CC=CC=C2 CH$IUPAC: InChI=1S/C15H11N/c16-12-11-15(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-11H CH$LINK: CAS 3531-24-6 CH$LINK: INCHIKEY RDGWQFSLTSPRBG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734159.txt b/BAFG/MSBNK-BAFG-CSL25011734159.txt index 7d72b4c4e39..d457c42c602 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734159.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734159.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)C(=CC#N)C2=CC=CC=C2 CH$IUPAC: InChI=1S/C15H11N/c16-12-11-15(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-11H CH$LINK: CAS 3531-24-6 CH$LINK: INCHIKEY RDGWQFSLTSPRBG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734160.txt b/BAFG/MSBNK-BAFG-CSL25011734160.txt index ff2f9a8f9e6..2d30f3664c9 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734160.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734160.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)C(=CC#N)C2=CC=CC=C2 CH$IUPAC: InChI=1S/C15H11N/c16-12-11-15(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-11H CH$LINK: CAS 3531-24-6 CH$LINK: INCHIKEY RDGWQFSLTSPRBG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734161.txt b/BAFG/MSBNK-BAFG-CSL25011734161.txt index 748b49fb692..102a97027c7 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734161.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734161.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)C(=CC#N)C2=CC=CC=C2 CH$IUPAC: InChI=1S/C15H11N/c16-12-11-15(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-11H CH$LINK: CAS 3531-24-6 CH$LINK: INCHIKEY RDGWQFSLTSPRBG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734162.txt b/BAFG/MSBNK-BAFG-CSL25011734162.txt index 1a39de6712f..49fad30d709 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734162.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734162.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)C(=CC#N)C2=CC=CC=C2 CH$IUPAC: InChI=1S/C15H11N/c16-12-11-15(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-11H CH$LINK: CAS 3531-24-6 CH$LINK: INCHIKEY RDGWQFSLTSPRBG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734163.txt b/BAFG/MSBNK-BAFG-CSL25011734163.txt index 34071a1d257..d108d0cd11a 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734163.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734163.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCCOCCOCCOCCOCCOCCO CH$IUPAC: InChI=1S/C22H46O6/c1-2-3-4-5-6-7-8-9-10-11-13-24-15-17-26-19-21-28-22-20-27-18-16-25-14-12-23/h23H,2-22H2,1H3 CH$LINK: CAS 3055-95-6 CH$LINK: INCHIKEY LAPRIVJANDLWOK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000254; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734164.txt b/BAFG/MSBNK-BAFG-CSL25011734164.txt index ddc329e155d..5df191387ef 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734164.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734164.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCCOCCOCCOCCOCCOCCO CH$IUPAC: InChI=1S/C22H46O6/c1-2-3-4-5-6-7-8-9-10-11-13-24-15-17-26-19-21-28-22-20-27-18-16-25-14-12-23/h23H,2-22H2,1H3 CH$LINK: CAS 3055-95-6 CH$LINK: INCHIKEY LAPRIVJANDLWOK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000254; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734165.txt b/BAFG/MSBNK-BAFG-CSL25011734165.txt index 46cef9d9167..26a07231c1a 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734165.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734165.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCCOCCOCCOCCOCCOCCO CH$IUPAC: InChI=1S/C22H46O6/c1-2-3-4-5-6-7-8-9-10-11-13-24-15-17-26-19-21-28-22-20-27-18-16-25-14-12-23/h23H,2-22H2,1H3 CH$LINK: CAS 3055-95-6 CH$LINK: INCHIKEY LAPRIVJANDLWOK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000254; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734166.txt b/BAFG/MSBNK-BAFG-CSL25011734166.txt index e47447dc905..c70ff9be0fe 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734166.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734166.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCCOCCOCCOCCOCCOCCO CH$IUPAC: InChI=1S/C22H46O6/c1-2-3-4-5-6-7-8-9-10-11-13-24-15-17-26-19-21-28-22-20-27-18-16-25-14-12-23/h23H,2-22H2,1H3 CH$LINK: CAS 3055-95-6 CH$LINK: INCHIKEY LAPRIVJANDLWOK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000254; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734167.txt b/BAFG/MSBNK-BAFG-CSL25011734167.txt index df5548f848b..be8cdcd31f8 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734167.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734167.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCCOCCOCCOCCOCCOCCO CH$IUPAC: InChI=1S/C22H46O6/c1-2-3-4-5-6-7-8-9-10-11-13-24-15-17-26-19-21-28-22-20-27-18-16-25-14-12-23/h23H,2-22H2,1H3 CH$LINK: CAS 3055-95-6 CH$LINK: INCHIKEY LAPRIVJANDLWOK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000254; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734168.txt b/BAFG/MSBNK-BAFG-CSL25011734168.txt index 448d037d642..01616ae3261 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734168.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734168.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCCOCCOCCOCCOCCOCCO CH$IUPAC: InChI=1S/C22H46O6/c1-2-3-4-5-6-7-8-9-10-11-13-24-15-17-26-19-21-28-22-20-27-18-16-25-14-12-23/h23H,2-22H2,1H3 CH$LINK: CAS 3055-95-6 CH$LINK: INCHIKEY LAPRIVJANDLWOK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000254; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734169.txt b/BAFG/MSBNK-BAFG-CSL25011734169.txt index c3e128a4ae2..f59193d37ab 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734169.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734169.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCCOCCOCCOCCOCCOCCO CH$IUPAC: InChI=1S/C22H46O6/c1-2-3-4-5-6-7-8-9-10-11-13-24-15-17-26-19-21-28-22-20-27-18-16-25-14-12-23/h23H,2-22H2,1H3 CH$LINK: CAS 3055-95-6 CH$LINK: INCHIKEY LAPRIVJANDLWOK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000254; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734170.txt b/BAFG/MSBNK-BAFG-CSL25011734170.txt index c688bdb666d..b509cef4688 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734170.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734170.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCCOCCOCCOCCOCCOCCO CH$IUPAC: InChI=1S/C22H46O6/c1-2-3-4-5-6-7-8-9-10-11-13-24-15-17-26-19-21-28-22-20-27-18-16-25-14-12-23/h23H,2-22H2,1H3 CH$LINK: CAS 3055-95-6 CH$LINK: INCHIKEY LAPRIVJANDLWOK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000254; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734171.txt b/BAFG/MSBNK-BAFG-CSL25011734171.txt index dc9d8b300f0..269ff924d76 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734171.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734171.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCCOCCOCCOCCOCCOCCO CH$IUPAC: InChI=1S/C22H46O6/c1-2-3-4-5-6-7-8-9-10-11-13-24-15-17-26-19-21-28-22-20-27-18-16-25-14-12-23/h23H,2-22H2,1H3 CH$LINK: CAS 3055-95-6 CH$LINK: INCHIKEY LAPRIVJANDLWOK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000254; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734172.txt b/BAFG/MSBNK-BAFG-CSL25011734172.txt index 31b93590925..823d7c2396e 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734172.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734172.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCCOCCOCCOCCOCCOCCO CH$IUPAC: InChI=1S/C22H46O6/c1-2-3-4-5-6-7-8-9-10-11-13-24-15-17-26-19-21-28-22-20-27-18-16-25-14-12-23/h23H,2-22H2,1H3 CH$LINK: CAS 3055-95-6 CH$LINK: INCHIKEY LAPRIVJANDLWOK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000254; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734173.txt b/BAFG/MSBNK-BAFG-CSL25011734173.txt index c0c41c992b4..3c3057ff4f4 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734173.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734173.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCCOCCOCCOCCOCCOCCO CH$IUPAC: InChI=1S/C22H46O6/c1-2-3-4-5-6-7-8-9-10-11-13-24-15-17-26-19-21-28-22-20-27-18-16-25-14-12-23/h23H,2-22H2,1H3 CH$LINK: CAS 3055-95-6 CH$LINK: INCHIKEY LAPRIVJANDLWOK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000254; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734174.txt b/BAFG/MSBNK-BAFG-CSL25011734174.txt index 27d3c6523f0..6fda3cb3167 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734174.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734174.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCCOCCOCCOCCOCCOCCO CH$IUPAC: InChI=1S/C22H46O6/c1-2-3-4-5-6-7-8-9-10-11-13-24-15-17-26-19-21-28-22-20-27-18-16-25-14-12-23/h23H,2-22H2,1H3 CH$LINK: CAS 3055-95-6 CH$LINK: INCHIKEY LAPRIVJANDLWOK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000254; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734175.txt b/BAFG/MSBNK-BAFG-CSL25011734175.txt index 72ac5298590..a827463933c 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734175.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734175.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCCOCCOCCOCCOCCOCCO CH$IUPAC: InChI=1S/C22H46O6/c1-2-3-4-5-6-7-8-9-10-11-13-24-15-17-26-19-21-28-22-20-27-18-16-25-14-12-23/h23H,2-22H2,1H3 CH$LINK: CAS 3055-95-6 CH$LINK: INCHIKEY LAPRIVJANDLWOK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000254; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734176.txt b/BAFG/MSBNK-BAFG-CSL25011734176.txt index 663cc719abf..4e669045fea 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734176.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734176.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCCOCCOCCOCCOCCOCCO CH$IUPAC: InChI=1S/C22H46O6/c1-2-3-4-5-6-7-8-9-10-11-13-24-15-17-26-19-21-28-22-20-27-18-16-25-14-12-23/h23H,2-22H2,1H3 CH$LINK: CAS 3055-95-6 CH$LINK: INCHIKEY LAPRIVJANDLWOK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000254; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734177.txt b/BAFG/MSBNK-BAFG-CSL25011734177.txt index e0c8efe1066..5570567af43 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734177.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734177.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCCOCCOCCOCCOCCOCCO CH$IUPAC: InChI=1S/C22H46O6/c1-2-3-4-5-6-7-8-9-10-11-13-24-15-17-26-19-21-28-22-20-27-18-16-25-14-12-23/h23H,2-22H2,1H3 CH$LINK: CAS 3055-95-6 CH$LINK: INCHIKEY LAPRIVJANDLWOK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000254; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734178.txt b/BAFG/MSBNK-BAFG-CSL25011734178.txt index 14d2cd0bf3a..80ff51dba9d 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734178.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734178.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCCOCCOCCOCCOCCOCCO CH$IUPAC: InChI=1S/C22H46O6/c1-2-3-4-5-6-7-8-9-10-11-13-24-15-17-26-19-21-28-22-20-27-18-16-25-14-12-23/h23H,2-22H2,1H3 CH$LINK: CAS 3055-95-6 CH$LINK: INCHIKEY LAPRIVJANDLWOK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000254; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734179.txt b/BAFG/MSBNK-BAFG-CSL25011734179.txt index 412069a9ef4..13cb8158f34 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734179.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734179.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=C(NC=CC1=O)CSC2=NC3=C(N2)C=C(C=C3)OC(F)F CH$IUPAC: InChI=1S/C15H13F2N3O3S/c1-22-13-11(18-5-4-12(13)21)7-24-15-19-9-3-2-8(23-14(16)17)6-10(9)20-15/h2-6,14H,7H2,1H3,(H,18,21)(H,19,20) CH$LINK: CAS 141854-21-9 CH$LINK: INCHIKEY ILLQTAPXYCRJRB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734180.txt b/BAFG/MSBNK-BAFG-CSL25011734180.txt index 451f4c101c3..8167c37ad68 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734180.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734180.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=C(NC=CC1=O)CSC2=NC3=C(N2)C=C(C=C3)OC(F)F CH$IUPAC: InChI=1S/C15H13F2N3O3S/c1-22-13-11(18-5-4-12(13)21)7-24-15-19-9-3-2-8(23-14(16)17)6-10(9)20-15/h2-6,14H,7H2,1H3,(H,18,21)(H,19,20) CH$LINK: CAS 141854-21-9 CH$LINK: INCHIKEY ILLQTAPXYCRJRB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734181.txt b/BAFG/MSBNK-BAFG-CSL25011734181.txt index bce6b78c07d..471c5fdce48 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734181.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734181.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=C(NC=CC1=O)CSC2=NC3=C(N2)C=C(C=C3)OC(F)F CH$IUPAC: InChI=1S/C15H13F2N3O3S/c1-22-13-11(18-5-4-12(13)21)7-24-15-19-9-3-2-8(23-14(16)17)6-10(9)20-15/h2-6,14H,7H2,1H3,(H,18,21)(H,19,20) CH$LINK: CAS 141854-21-9 CH$LINK: INCHIKEY ILLQTAPXYCRJRB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734182.txt b/BAFG/MSBNK-BAFG-CSL25011734182.txt index f81c9dea7df..1c91c30737d 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734182.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734182.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=C(NC=CC1=O)CSC2=NC3=C(N2)C=C(C=C3)OC(F)F CH$IUPAC: InChI=1S/C15H13F2N3O3S/c1-22-13-11(18-5-4-12(13)21)7-24-15-19-9-3-2-8(23-14(16)17)6-10(9)20-15/h2-6,14H,7H2,1H3,(H,18,21)(H,19,20) CH$LINK: CAS 141854-21-9 CH$LINK: INCHIKEY ILLQTAPXYCRJRB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734183.txt b/BAFG/MSBNK-BAFG-CSL25011734183.txt index c4df3634a06..334ced7562e 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734183.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734183.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=C(NC=CC1=O)CSC2=NC3=C(N2)C=C(C=C3)OC(F)F CH$IUPAC: InChI=1S/C15H13F2N3O3S/c1-22-13-11(18-5-4-12(13)21)7-24-15-19-9-3-2-8(23-14(16)17)6-10(9)20-15/h2-6,14H,7H2,1H3,(H,18,21)(H,19,20) CH$LINK: CAS 141854-21-9 CH$LINK: INCHIKEY ILLQTAPXYCRJRB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734184.txt b/BAFG/MSBNK-BAFG-CSL25011734184.txt index 3ff25f603d8..2ea0a5caa29 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734184.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734184.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=C(NC=CC1=O)CSC2=NC3=C(N2)C=C(C=C3)OC(F)F CH$IUPAC: InChI=1S/C15H13F2N3O3S/c1-22-13-11(18-5-4-12(13)21)7-24-15-19-9-3-2-8(23-14(16)17)6-10(9)20-15/h2-6,14H,7H2,1H3,(H,18,21)(H,19,20) CH$LINK: CAS 141854-21-9 CH$LINK: INCHIKEY ILLQTAPXYCRJRB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734185.txt b/BAFG/MSBNK-BAFG-CSL25011734185.txt index d8312d97b22..b65356c3c87 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734185.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734185.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=C(NC=CC1=O)CSC2=NC3=C(N2)C=C(C=C3)OC(F)F CH$IUPAC: InChI=1S/C15H13F2N3O3S/c1-22-13-11(18-5-4-12(13)21)7-24-15-19-9-3-2-8(23-14(16)17)6-10(9)20-15/h2-6,14H,7H2,1H3,(H,18,21)(H,19,20) CH$LINK: CAS 141854-21-9 CH$LINK: INCHIKEY ILLQTAPXYCRJRB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734186.txt b/BAFG/MSBNK-BAFG-CSL25011734186.txt index 80bb61a3fb4..ca6401766b7 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734186.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734186.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=C(NC=CC1=O)CSC2=NC3=C(N2)C=C(C=C3)OC(F)F CH$IUPAC: InChI=1S/C15H13F2N3O3S/c1-22-13-11(18-5-4-12(13)21)7-24-15-19-9-3-2-8(23-14(16)17)6-10(9)20-15/h2-6,14H,7H2,1H3,(H,18,21)(H,19,20) CH$LINK: CAS 141854-21-9 CH$LINK: INCHIKEY ILLQTAPXYCRJRB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734187.txt b/BAFG/MSBNK-BAFG-CSL25011734187.txt index c9ab4891004..b7f57ca0760 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734187.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734187.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=C(NC=CC1=O)CSC2=NC3=C(N2)C=C(C=C3)OC(F)F CH$IUPAC: InChI=1S/C15H13F2N3O3S/c1-22-13-11(18-5-4-12(13)21)7-24-15-19-9-3-2-8(23-14(16)17)6-10(9)20-15/h2-6,14H,7H2,1H3,(H,18,21)(H,19,20) CH$LINK: CAS 141854-21-9 CH$LINK: INCHIKEY ILLQTAPXYCRJRB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734188.txt b/BAFG/MSBNK-BAFG-CSL25011734188.txt index deeb19ebb4c..6727cd3d005 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734188.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734188.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=C(NC=CC1=O)CSC2=NC3=C(N2)C=C(C=C3)OC(F)F CH$IUPAC: InChI=1S/C15H13F2N3O3S/c1-22-13-11(18-5-4-12(13)21)7-24-15-19-9-3-2-8(23-14(16)17)6-10(9)20-15/h2-6,14H,7H2,1H3,(H,18,21)(H,19,20) CH$LINK: CAS 141854-21-9 CH$LINK: INCHIKEY ILLQTAPXYCRJRB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734189.txt b/BAFG/MSBNK-BAFG-CSL25011734189.txt index 2dedd90c43a..819065e113d 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734189.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734189.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=C(NC=CC1=O)CSC2=NC3=C(N2)C=C(C=C3)OC(F)F CH$IUPAC: InChI=1S/C15H13F2N3O3S/c1-22-13-11(18-5-4-12(13)21)7-24-15-19-9-3-2-8(23-14(16)17)6-10(9)20-15/h2-6,14H,7H2,1H3,(H,18,21)(H,19,20) CH$LINK: CAS 141854-21-9 CH$LINK: INCHIKEY ILLQTAPXYCRJRB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734190.txt b/BAFG/MSBNK-BAFG-CSL25011734190.txt index a03873b4f2d..22b575918ff 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734190.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734190.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=C(NC=CC1=O)CSC2=NC3=C(N2)C=C(C=C3)OC(F)F CH$IUPAC: InChI=1S/C15H13F2N3O3S/c1-22-13-11(18-5-4-12(13)21)7-24-15-19-9-3-2-8(23-14(16)17)6-10(9)20-15/h2-6,14H,7H2,1H3,(H,18,21)(H,19,20) CH$LINK: CAS 141854-21-9 CH$LINK: INCHIKEY ILLQTAPXYCRJRB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734191.txt b/BAFG/MSBNK-BAFG-CSL25011734191.txt index 84690473c2b..14291bd9837 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734191.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734191.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=C(NC=CC1=O)CSC2=NC3=C(N2)C=C(C=C3)OC(F)F CH$IUPAC: InChI=1S/C15H13F2N3O3S/c1-22-13-11(18-5-4-12(13)21)7-24-15-19-9-3-2-8(23-14(16)17)6-10(9)20-15/h2-6,14H,7H2,1H3,(H,18,21)(H,19,20) CH$LINK: CAS 141854-21-9 CH$LINK: INCHIKEY ILLQTAPXYCRJRB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734192.txt b/BAFG/MSBNK-BAFG-CSL25011734192.txt index 62382141fa1..67c12b159e8 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734192.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734192.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=C(NC=CC1=O)CSC2=NC3=C(N2)C=C(C=C3)OC(F)F CH$IUPAC: InChI=1S/C15H13F2N3O3S/c1-22-13-11(18-5-4-12(13)21)7-24-15-19-9-3-2-8(23-14(16)17)6-10(9)20-15/h2-6,14H,7H2,1H3,(H,18,21)(H,19,20) CH$LINK: CAS 141854-21-9 CH$LINK: INCHIKEY ILLQTAPXYCRJRB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734193.txt b/BAFG/MSBNK-BAFG-CSL25011734193.txt index 4e7912dc578..18d14722ab6 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734193.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734193.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=C(NC=CC1=O)CSC2=NC3=C(N2)C=C(C=C3)OC(F)F CH$IUPAC: InChI=1S/C15H13F2N3O3S/c1-22-13-11(18-5-4-12(13)21)7-24-15-19-9-3-2-8(23-14(16)17)6-10(9)20-15/h2-6,14H,7H2,1H3,(H,18,21)(H,19,20) CH$LINK: CAS 141854-21-9 CH$LINK: INCHIKEY ILLQTAPXYCRJRB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734194.txt b/BAFG/MSBNK-BAFG-CSL25011734194.txt index d320bbc76de..5034d5032a7 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734194.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734194.txt @@ -15,6 +15,7 @@ CH$SMILES: COC1=C(NC=CC1=O)CSC2=NC3=C(N2)C=C(C=C3)OC(F)F CH$IUPAC: InChI=1S/C15H13F2N3O3S/c1-22-13-11(18-5-4-12(13)21)7-24-15-19-9-3-2-8(23-14(16)17)6-10(9)20-15/h2-6,14H,7H2,1H3,(H,18,21)(H,19,20) CH$LINK: CAS 141854-21-9 CH$LINK: INCHIKEY ILLQTAPXYCRJRB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734195.txt b/BAFG/MSBNK-BAFG-CSL25011734195.txt index 0e774668994..c16a7d85d65 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734195.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734195.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(CN(CCN(CC(C)O)CC(C)O)CC(C)O)O CH$IUPAC: InChI=1S/C14H32N2O4/c1-11(17)7-15(8-12(2)18)5-6-16(9-13(3)19)10-14(4)20/h11-14,17-20H,5-10H2,1-4H3 CH$LINK: CAS 102-60-3 CH$LINK: INCHIKEY NSOXQYCFHDMMGV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734196.txt b/BAFG/MSBNK-BAFG-CSL25011734196.txt index b6478657177..c0e5c55747d 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734196.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734196.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(CN(CCN(CC(C)O)CC(C)O)CC(C)O)O CH$IUPAC: InChI=1S/C14H32N2O4/c1-11(17)7-15(8-12(2)18)5-6-16(9-13(3)19)10-14(4)20/h11-14,17-20H,5-10H2,1-4H3 CH$LINK: CAS 102-60-3 CH$LINK: INCHIKEY NSOXQYCFHDMMGV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734197.txt b/BAFG/MSBNK-BAFG-CSL25011734197.txt index a736dd42a84..99eb59fb517 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734197.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734197.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(CN(CCN(CC(C)O)CC(C)O)CC(C)O)O CH$IUPAC: InChI=1S/C14H32N2O4/c1-11(17)7-15(8-12(2)18)5-6-16(9-13(3)19)10-14(4)20/h11-14,17-20H,5-10H2,1-4H3 CH$LINK: CAS 102-60-3 CH$LINK: INCHIKEY NSOXQYCFHDMMGV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734198.txt b/BAFG/MSBNK-BAFG-CSL25011734198.txt index 224ad85b48c..07c1ccd9459 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734198.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734198.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(CN(CCN(CC(C)O)CC(C)O)CC(C)O)O CH$IUPAC: InChI=1S/C14H32N2O4/c1-11(17)7-15(8-12(2)18)5-6-16(9-13(3)19)10-14(4)20/h11-14,17-20H,5-10H2,1-4H3 CH$LINK: CAS 102-60-3 CH$LINK: INCHIKEY NSOXQYCFHDMMGV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734199.txt b/BAFG/MSBNK-BAFG-CSL25011734199.txt index 051803e4532..7650b6d5779 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734199.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734199.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(CN(CCN(CC(C)O)CC(C)O)CC(C)O)O CH$IUPAC: InChI=1S/C14H32N2O4/c1-11(17)7-15(8-12(2)18)5-6-16(9-13(3)19)10-14(4)20/h11-14,17-20H,5-10H2,1-4H3 CH$LINK: CAS 102-60-3 CH$LINK: INCHIKEY NSOXQYCFHDMMGV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734200.txt b/BAFG/MSBNK-BAFG-CSL25011734200.txt index 3c0ee3b4d32..749a727ce21 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734200.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734200.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(CN(CCN(CC(C)O)CC(C)O)CC(C)O)O CH$IUPAC: InChI=1S/C14H32N2O4/c1-11(17)7-15(8-12(2)18)5-6-16(9-13(3)19)10-14(4)20/h11-14,17-20H,5-10H2,1-4H3 CH$LINK: CAS 102-60-3 CH$LINK: INCHIKEY NSOXQYCFHDMMGV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734201.txt b/BAFG/MSBNK-BAFG-CSL25011734201.txt index caeb82e5978..94842fd36f4 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734201.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734201.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(CN(CCN(CC(C)O)CC(C)O)CC(C)O)O CH$IUPAC: InChI=1S/C14H32N2O4/c1-11(17)7-15(8-12(2)18)5-6-16(9-13(3)19)10-14(4)20/h11-14,17-20H,5-10H2,1-4H3 CH$LINK: CAS 102-60-3 CH$LINK: INCHIKEY NSOXQYCFHDMMGV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734202.txt b/BAFG/MSBNK-BAFG-CSL25011734202.txt index 0cf40c6e301..7d07a1d900d 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734202.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734202.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(CN(CCN(CC(C)O)CC(C)O)CC(C)O)O CH$IUPAC: InChI=1S/C14H32N2O4/c1-11(17)7-15(8-12(2)18)5-6-16(9-13(3)19)10-14(4)20/h11-14,17-20H,5-10H2,1-4H3 CH$LINK: CAS 102-60-3 CH$LINK: INCHIKEY NSOXQYCFHDMMGV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734203.txt b/BAFG/MSBNK-BAFG-CSL25011734203.txt index 6f8f3fe8fc4..d2c747684d6 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734203.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734203.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(CN(CCN(CC(C)O)CC(C)O)CC(C)O)O CH$IUPAC: InChI=1S/C14H32N2O4/c1-11(17)7-15(8-12(2)18)5-6-16(9-13(3)19)10-14(4)20/h11-14,17-20H,5-10H2,1-4H3 CH$LINK: CAS 102-60-3 CH$LINK: INCHIKEY NSOXQYCFHDMMGV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734204.txt b/BAFG/MSBNK-BAFG-CSL25011734204.txt index f282c4208fc..4496680fe34 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734204.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734204.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(CN(CCN(CC(C)O)CC(C)O)CC(C)O)O CH$IUPAC: InChI=1S/C14H32N2O4/c1-11(17)7-15(8-12(2)18)5-6-16(9-13(3)19)10-14(4)20/h11-14,17-20H,5-10H2,1-4H3 CH$LINK: CAS 102-60-3 CH$LINK: INCHIKEY NSOXQYCFHDMMGV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734205.txt b/BAFG/MSBNK-BAFG-CSL25011734205.txt index 073ece1fadb..7538a903846 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734205.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734205.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(CN(CCN(CC(C)O)CC(C)O)CC(C)O)O CH$IUPAC: InChI=1S/C14H32N2O4/c1-11(17)7-15(8-12(2)18)5-6-16(9-13(3)19)10-14(4)20/h11-14,17-20H,5-10H2,1-4H3 CH$LINK: CAS 102-60-3 CH$LINK: INCHIKEY NSOXQYCFHDMMGV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734206.txt b/BAFG/MSBNK-BAFG-CSL25011734206.txt index 52be5bf6b3c..b1a926d81db 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734206.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734206.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(CN(CCN(CC(C)O)CC(C)O)CC(C)O)O CH$IUPAC: InChI=1S/C14H32N2O4/c1-11(17)7-15(8-12(2)18)5-6-16(9-13(3)19)10-14(4)20/h11-14,17-20H,5-10H2,1-4H3 CH$LINK: CAS 102-60-3 CH$LINK: INCHIKEY NSOXQYCFHDMMGV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734207.txt b/BAFG/MSBNK-BAFG-CSL25011734207.txt index 3fcbd1e5cc0..dcbff7c90c0 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734207.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734207.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(CN(CCN(CC(C)O)CC(C)O)CC(C)O)O CH$IUPAC: InChI=1S/C14H32N2O4/c1-11(17)7-15(8-12(2)18)5-6-16(9-13(3)19)10-14(4)20/h11-14,17-20H,5-10H2,1-4H3 CH$LINK: CAS 102-60-3 CH$LINK: INCHIKEY NSOXQYCFHDMMGV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734208.txt b/BAFG/MSBNK-BAFG-CSL25011734208.txt index dd5437ec68d..6aac527153c 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734208.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734208.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(CN(CCN(CC(C)O)CC(C)O)CC(C)O)O CH$IUPAC: InChI=1S/C14H32N2O4/c1-11(17)7-15(8-12(2)18)5-6-16(9-13(3)19)10-14(4)20/h11-14,17-20H,5-10H2,1-4H3 CH$LINK: CAS 102-60-3 CH$LINK: INCHIKEY NSOXQYCFHDMMGV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734209.txt b/BAFG/MSBNK-BAFG-CSL25011734209.txt index 10a2dd55cbd..7afb68fde7d 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734209.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734209.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(CN(CCN(CC(C)O)CC(C)O)CC(C)O)O CH$IUPAC: InChI=1S/C14H32N2O4/c1-11(17)7-15(8-12(2)18)5-6-16(9-13(3)19)10-14(4)20/h11-14,17-20H,5-10H2,1-4H3 CH$LINK: CAS 102-60-3 CH$LINK: INCHIKEY NSOXQYCFHDMMGV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734210.txt b/BAFG/MSBNK-BAFG-CSL25011734210.txt index 072a858010b..f06f3df8d49 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734210.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734210.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(CN(CCN(CC(C)O)CC(C)O)CC(C)O)O CH$IUPAC: InChI=1S/C14H32N2O4/c1-11(17)7-15(8-12(2)18)5-6-16(9-13(3)19)10-14(4)20/h11-14,17-20H,5-10H2,1-4H3 CH$LINK: CAS 102-60-3 CH$LINK: INCHIKEY NSOXQYCFHDMMGV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734227.txt b/BAFG/MSBNK-BAFG-CSL25011734227.txt index d52acaea457..cc197b13b0f 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734227.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734227.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=CC=C1N)SC2=CC=C(C=C2)N CH$IUPAC: InChI=1S/C12H12N2S/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-8H,13-14H2 CH$LINK: CAS 139-65-1 CH$LINK: INCHIKEY ICNFHJVPAJKPHW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004631; Organic compounds; Organosulfur compounds; Thioethers; Aryl thioethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734228.txt b/BAFG/MSBNK-BAFG-CSL25011734228.txt index c1227169f59..f14f5d86486 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734228.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734228.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=CC=C1N)SC2=CC=C(C=C2)N CH$IUPAC: InChI=1S/C12H12N2S/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-8H,13-14H2 CH$LINK: CAS 139-65-1 CH$LINK: INCHIKEY ICNFHJVPAJKPHW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004631; Organic compounds; Organosulfur compounds; Thioethers; Aryl thioethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734229.txt b/BAFG/MSBNK-BAFG-CSL25011734229.txt index 04c584336c5..25d79eb0aad 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734229.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734229.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=CC=C1N)SC2=CC=C(C=C2)N CH$IUPAC: InChI=1S/C12H12N2S/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-8H,13-14H2 CH$LINK: CAS 139-65-1 CH$LINK: INCHIKEY ICNFHJVPAJKPHW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004631; Organic compounds; Organosulfur compounds; Thioethers; Aryl thioethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734230.txt b/BAFG/MSBNK-BAFG-CSL25011734230.txt index afe810829b0..e95a2604de2 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734230.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734230.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=CC=C1N)SC2=CC=C(C=C2)N CH$IUPAC: InChI=1S/C12H12N2S/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-8H,13-14H2 CH$LINK: CAS 139-65-1 CH$LINK: INCHIKEY ICNFHJVPAJKPHW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004631; Organic compounds; Organosulfur compounds; Thioethers; Aryl thioethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734231.txt b/BAFG/MSBNK-BAFG-CSL25011734231.txt index 8cae395f826..17355092179 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734231.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734231.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=CC=C1N)SC2=CC=C(C=C2)N CH$IUPAC: InChI=1S/C12H12N2S/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-8H,13-14H2 CH$LINK: CAS 139-65-1 CH$LINK: INCHIKEY ICNFHJVPAJKPHW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004631; Organic compounds; Organosulfur compounds; Thioethers; Aryl thioethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734232.txt b/BAFG/MSBNK-BAFG-CSL25011734232.txt index 31b41f8c7c9..3cd80ec7106 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734232.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734232.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=CC=C1N)SC2=CC=C(C=C2)N CH$IUPAC: InChI=1S/C12H12N2S/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-8H,13-14H2 CH$LINK: CAS 139-65-1 CH$LINK: INCHIKEY ICNFHJVPAJKPHW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004631; Organic compounds; Organosulfur compounds; Thioethers; Aryl thioethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734233.txt b/BAFG/MSBNK-BAFG-CSL25011734233.txt index f78f5b11e95..a55a9e81614 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734233.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734233.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=CC=C1N)SC2=CC=C(C=C2)N CH$IUPAC: InChI=1S/C12H12N2S/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-8H,13-14H2 CH$LINK: CAS 139-65-1 CH$LINK: INCHIKEY ICNFHJVPAJKPHW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004631; Organic compounds; Organosulfur compounds; Thioethers; Aryl thioethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734234.txt b/BAFG/MSBNK-BAFG-CSL25011734234.txt index 08bebf7ba44..dbb98b960d3 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734234.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734234.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=CC=C1N)SC2=CC=C(C=C2)N CH$IUPAC: InChI=1S/C12H12N2S/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-8H,13-14H2 CH$LINK: CAS 139-65-1 CH$LINK: INCHIKEY ICNFHJVPAJKPHW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004631; Organic compounds; Organosulfur compounds; Thioethers; Aryl thioethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734235.txt b/BAFG/MSBNK-BAFG-CSL25011734235.txt index 481fece38ea..602b30abfde 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734235.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734235.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=CC=C1N)SC2=CC=C(C=C2)N CH$IUPAC: InChI=1S/C12H12N2S/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-8H,13-14H2 CH$LINK: CAS 139-65-1 CH$LINK: INCHIKEY ICNFHJVPAJKPHW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004631; Organic compounds; Organosulfur compounds; Thioethers; Aryl thioethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734236.txt b/BAFG/MSBNK-BAFG-CSL25011734236.txt index c6cfeb0cc04..a472db4f6a4 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734236.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734236.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=CC=C1N)SC2=CC=C(C=C2)N CH$IUPAC: InChI=1S/C12H12N2S/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-8H,13-14H2 CH$LINK: CAS 139-65-1 CH$LINK: INCHIKEY ICNFHJVPAJKPHW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004631; Organic compounds; Organosulfur compounds; Thioethers; Aryl thioethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734237.txt b/BAFG/MSBNK-BAFG-CSL25011734237.txt index 16aca2bf919..84f86f1e393 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734237.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734237.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=CC=C1N)SC2=CC=C(C=C2)N CH$IUPAC: InChI=1S/C12H12N2S/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-8H,13-14H2 CH$LINK: CAS 139-65-1 CH$LINK: INCHIKEY ICNFHJVPAJKPHW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004631; Organic compounds; Organosulfur compounds; Thioethers; Aryl thioethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734238.txt b/BAFG/MSBNK-BAFG-CSL25011734238.txt index 651d4d93c99..9ed24aed71b 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734238.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734238.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=CC=C1N)SC2=CC=C(C=C2)N CH$IUPAC: InChI=1S/C12H12N2S/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-8H,13-14H2 CH$LINK: CAS 139-65-1 CH$LINK: INCHIKEY ICNFHJVPAJKPHW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004631; Organic compounds; Organosulfur compounds; Thioethers; Aryl thioethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734239.txt b/BAFG/MSBNK-BAFG-CSL25011734239.txt index 79f4953c1ab..5f1fe98495f 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734239.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734239.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=CC=C1N)SC2=CC=C(C=C2)N CH$IUPAC: InChI=1S/C12H12N2S/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-8H,13-14H2 CH$LINK: CAS 139-65-1 CH$LINK: INCHIKEY ICNFHJVPAJKPHW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004631; Organic compounds; Organosulfur compounds; Thioethers; Aryl thioethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734240.txt b/BAFG/MSBNK-BAFG-CSL25011734240.txt index 8c4e3920210..b2771526899 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734240.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734240.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=CC=C1N)SC2=CC=C(C=C2)N CH$IUPAC: InChI=1S/C12H12N2S/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-8H,13-14H2 CH$LINK: CAS 139-65-1 CH$LINK: INCHIKEY ICNFHJVPAJKPHW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004631; Organic compounds; Organosulfur compounds; Thioethers; Aryl thioethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734241.txt b/BAFG/MSBNK-BAFG-CSL25011734241.txt index 1c6de20a21a..4f028637a9a 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734241.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734241.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=CC=C1N)SC2=CC=C(C=C2)N CH$IUPAC: InChI=1S/C12H12N2S/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-8H,13-14H2 CH$LINK: CAS 139-65-1 CH$LINK: INCHIKEY ICNFHJVPAJKPHW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004631; Organic compounds; Organosulfur compounds; Thioethers; Aryl thioethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734242.txt b/BAFG/MSBNK-BAFG-CSL25011734242.txt index 4c17fcca4bc..9c8887e4716 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734242.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734242.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=CC=C1N)SC2=CC=C(C=C2)N CH$IUPAC: InChI=1S/C12H12N2S/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-8H,13-14H2 CH$LINK: CAS 139-65-1 CH$LINK: INCHIKEY ICNFHJVPAJKPHW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004631; Organic compounds; Organosulfur compounds; Thioethers; Aryl thioethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734243.txt b/BAFG/MSBNK-BAFG-CSL25011734243.txt index b95275a8c3b..82ce289f880 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734243.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734243.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)N=NC2=CC=C(C=C2)N CH$IUPAC: InChI=1S/C12H11N3/c13-10-6-8-12(9-7-10)15-14-11-4-2-1-3-5-11/h1-9H,13H2 CH$LINK: CAS 60-09-3 CH$LINK: INCHIKEY QPQKUYVSJWQSDY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003370; Organic compounds; Organoheterocyclic compounds; Azobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734244.txt b/BAFG/MSBNK-BAFG-CSL25011734244.txt index 780c47d5587..6779af67201 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734244.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734244.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)N=NC2=CC=C(C=C2)N CH$IUPAC: InChI=1S/C12H11N3/c13-10-6-8-12(9-7-10)15-14-11-4-2-1-3-5-11/h1-9H,13H2 CH$LINK: CAS 60-09-3 CH$LINK: INCHIKEY QPQKUYVSJWQSDY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003370; Organic compounds; Organoheterocyclic compounds; Azobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734245.txt b/BAFG/MSBNK-BAFG-CSL25011734245.txt index 451bad1671b..f0981829da7 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734245.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734245.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)N=NC2=CC=C(C=C2)N CH$IUPAC: InChI=1S/C12H11N3/c13-10-6-8-12(9-7-10)15-14-11-4-2-1-3-5-11/h1-9H,13H2 CH$LINK: CAS 60-09-3 CH$LINK: INCHIKEY QPQKUYVSJWQSDY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003370; Organic compounds; Organoheterocyclic compounds; Azobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734246.txt b/BAFG/MSBNK-BAFG-CSL25011734246.txt index e192558c1d2..ad851eb67f1 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734246.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734246.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)N=NC2=CC=C(C=C2)N CH$IUPAC: InChI=1S/C12H11N3/c13-10-6-8-12(9-7-10)15-14-11-4-2-1-3-5-11/h1-9H,13H2 CH$LINK: CAS 60-09-3 CH$LINK: INCHIKEY QPQKUYVSJWQSDY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003370; Organic compounds; Organoheterocyclic compounds; Azobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734247.txt b/BAFG/MSBNK-BAFG-CSL25011734247.txt index f955acd21a9..e83c909e3bf 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734247.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734247.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)N=NC2=CC=C(C=C2)N CH$IUPAC: InChI=1S/C12H11N3/c13-10-6-8-12(9-7-10)15-14-11-4-2-1-3-5-11/h1-9H,13H2 CH$LINK: CAS 60-09-3 CH$LINK: INCHIKEY QPQKUYVSJWQSDY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003370; Organic compounds; Organoheterocyclic compounds; Azobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734248.txt b/BAFG/MSBNK-BAFG-CSL25011734248.txt index 371f1875ab2..f9b486308f7 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734248.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734248.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)N=NC2=CC=C(C=C2)N CH$IUPAC: InChI=1S/C12H11N3/c13-10-6-8-12(9-7-10)15-14-11-4-2-1-3-5-11/h1-9H,13H2 CH$LINK: CAS 60-09-3 CH$LINK: INCHIKEY QPQKUYVSJWQSDY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003370; Organic compounds; Organoheterocyclic compounds; Azobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734249.txt b/BAFG/MSBNK-BAFG-CSL25011734249.txt index 8ef5b028dbe..db1a38c82e9 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734249.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734249.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)N=NC2=CC=C(C=C2)N CH$IUPAC: InChI=1S/C12H11N3/c13-10-6-8-12(9-7-10)15-14-11-4-2-1-3-5-11/h1-9H,13H2 CH$LINK: CAS 60-09-3 CH$LINK: INCHIKEY QPQKUYVSJWQSDY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003370; Organic compounds; Organoheterocyclic compounds; Azobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734250.txt b/BAFG/MSBNK-BAFG-CSL25011734250.txt index 3874187dde2..aa231dc619b 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734250.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734250.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)N=NC2=CC=C(C=C2)N CH$IUPAC: InChI=1S/C12H11N3/c13-10-6-8-12(9-7-10)15-14-11-4-2-1-3-5-11/h1-9H,13H2 CH$LINK: CAS 60-09-3 CH$LINK: INCHIKEY QPQKUYVSJWQSDY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003370; Organic compounds; Organoheterocyclic compounds; Azobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734251.txt b/BAFG/MSBNK-BAFG-CSL25011734251.txt index ea2cfd07af7..e93bab25cbf 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734251.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734251.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)N=NC2=CC=C(C=C2)N CH$IUPAC: InChI=1S/C12H11N3/c13-10-6-8-12(9-7-10)15-14-11-4-2-1-3-5-11/h1-9H,13H2 CH$LINK: CAS 60-09-3 CH$LINK: INCHIKEY QPQKUYVSJWQSDY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003370; Organic compounds; Organoheterocyclic compounds; Azobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734252.txt b/BAFG/MSBNK-BAFG-CSL25011734252.txt index ce32bed70f8..669019db409 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734252.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734252.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)N=NC2=CC=C(C=C2)N CH$IUPAC: InChI=1S/C12H11N3/c13-10-6-8-12(9-7-10)15-14-11-4-2-1-3-5-11/h1-9H,13H2 CH$LINK: CAS 60-09-3 CH$LINK: INCHIKEY QPQKUYVSJWQSDY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003370; Organic compounds; Organoheterocyclic compounds; Azobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734253.txt b/BAFG/MSBNK-BAFG-CSL25011734253.txt index 69db0faa46d..c119989667c 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734253.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734253.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)N=NC2=CC=C(C=C2)N CH$IUPAC: InChI=1S/C12H11N3/c13-10-6-8-12(9-7-10)15-14-11-4-2-1-3-5-11/h1-9H,13H2 CH$LINK: CAS 60-09-3 CH$LINK: INCHIKEY QPQKUYVSJWQSDY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003370; Organic compounds; Organoheterocyclic compounds; Azobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734254.txt b/BAFG/MSBNK-BAFG-CSL25011734254.txt index 917b04e4108..fd692d56eac 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734254.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734254.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)N=NC2=CC=C(C=C2)N CH$IUPAC: InChI=1S/C12H11N3/c13-10-6-8-12(9-7-10)15-14-11-4-2-1-3-5-11/h1-9H,13H2 CH$LINK: CAS 60-09-3 CH$LINK: INCHIKEY QPQKUYVSJWQSDY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003370; Organic compounds; Organoheterocyclic compounds; Azobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734255.txt b/BAFG/MSBNK-BAFG-CSL25011734255.txt index ff4fdab8a3d..524fb568eeb 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734255.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734255.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)N=NC2=CC=C(C=C2)N CH$IUPAC: InChI=1S/C12H11N3/c13-10-6-8-12(9-7-10)15-14-11-4-2-1-3-5-11/h1-9H,13H2 CH$LINK: CAS 60-09-3 CH$LINK: INCHIKEY QPQKUYVSJWQSDY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003370; Organic compounds; Organoheterocyclic compounds; Azobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734256.txt b/BAFG/MSBNK-BAFG-CSL25011734256.txt index 851179374f0..717840f654d 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734256.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734256.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)N=NC2=CC=C(C=C2)N CH$IUPAC: InChI=1S/C12H11N3/c13-10-6-8-12(9-7-10)15-14-11-4-2-1-3-5-11/h1-9H,13H2 CH$LINK: CAS 60-09-3 CH$LINK: INCHIKEY QPQKUYVSJWQSDY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003370; Organic compounds; Organoheterocyclic compounds; Azobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734257.txt b/BAFG/MSBNK-BAFG-CSL25011734257.txt index 3041c0b4f95..70bfe8ba3f2 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734257.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734257.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)N=NC2=CC=C(C=C2)N CH$IUPAC: InChI=1S/C12H11N3/c13-10-6-8-12(9-7-10)15-14-11-4-2-1-3-5-11/h1-9H,13H2 CH$LINK: CAS 60-09-3 CH$LINK: INCHIKEY QPQKUYVSJWQSDY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003370; Organic compounds; Organoheterocyclic compounds; Azobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734258.txt b/BAFG/MSBNK-BAFG-CSL25011734258.txt index 41c86d7a2a2..5f5ff4d8d41 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734258.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734258.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)N=NC2=CC=C(C=C2)N CH$IUPAC: InChI=1S/C12H11N3/c13-10-6-8-12(9-7-10)15-14-11-4-2-1-3-5-11/h1-9H,13H2 CH$LINK: CAS 60-09-3 CH$LINK: INCHIKEY QPQKUYVSJWQSDY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003370; Organic compounds; Organoheterocyclic compounds; Azobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734259.txt b/BAFG/MSBNK-BAFG-CSL25011734259.txt index d0ebde38ee9..16f81396383 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734259.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734259.txt @@ -14,6 +14,7 @@ CH$SMILES: CN(C)C1=CC=C(C=C1)N=NC2=CC=CC=C2 CH$IUPAC: InChI=1S/C14H15N3/c1-17(2)14-10-8-13(9-11-14)16-15-12-6-4-3-5-7-12/h3-11H,1-2H3 CH$LINK: CAS 60-11-7 CH$LINK: INCHIKEY JCYPECIVGRXBMO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003370; Organic compounds; Organoheterocyclic compounds; Azobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734260.txt b/BAFG/MSBNK-BAFG-CSL25011734260.txt index 7d2d2f6226c..37418b41aca 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734260.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734260.txt @@ -14,6 +14,7 @@ CH$SMILES: CN(C)C1=CC=C(C=C1)N=NC2=CC=CC=C2 CH$IUPAC: InChI=1S/C14H15N3/c1-17(2)14-10-8-13(9-11-14)16-15-12-6-4-3-5-7-12/h3-11H,1-2H3 CH$LINK: CAS 60-11-7 CH$LINK: INCHIKEY JCYPECIVGRXBMO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003370; Organic compounds; Organoheterocyclic compounds; Azobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734261.txt b/BAFG/MSBNK-BAFG-CSL25011734261.txt index 57ab6396134..f9917e8536a 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734261.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734261.txt @@ -14,6 +14,7 @@ CH$SMILES: CN(C)C1=CC=C(C=C1)N=NC2=CC=CC=C2 CH$IUPAC: InChI=1S/C14H15N3/c1-17(2)14-10-8-13(9-11-14)16-15-12-6-4-3-5-7-12/h3-11H,1-2H3 CH$LINK: CAS 60-11-7 CH$LINK: INCHIKEY JCYPECIVGRXBMO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003370; Organic compounds; Organoheterocyclic compounds; Azobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734262.txt b/BAFG/MSBNK-BAFG-CSL25011734262.txt index 54c55013173..494b700c843 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734262.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734262.txt @@ -14,6 +14,7 @@ CH$SMILES: CN(C)C1=CC=C(C=C1)N=NC2=CC=CC=C2 CH$IUPAC: InChI=1S/C14H15N3/c1-17(2)14-10-8-13(9-11-14)16-15-12-6-4-3-5-7-12/h3-11H,1-2H3 CH$LINK: CAS 60-11-7 CH$LINK: INCHIKEY JCYPECIVGRXBMO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003370; Organic compounds; Organoheterocyclic compounds; Azobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734263.txt b/BAFG/MSBNK-BAFG-CSL25011734263.txt index dbd5b3d8da7..18d204d059e 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734263.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734263.txt @@ -14,6 +14,7 @@ CH$SMILES: CN(C)C1=CC=C(C=C1)N=NC2=CC=CC=C2 CH$IUPAC: InChI=1S/C14H15N3/c1-17(2)14-10-8-13(9-11-14)16-15-12-6-4-3-5-7-12/h3-11H,1-2H3 CH$LINK: CAS 60-11-7 CH$LINK: INCHIKEY JCYPECIVGRXBMO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003370; Organic compounds; Organoheterocyclic compounds; Azobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734264.txt b/BAFG/MSBNK-BAFG-CSL25011734264.txt index 1c0d60a2676..09c67091fe7 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734264.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734264.txt @@ -14,6 +14,7 @@ CH$SMILES: CN(C)C1=CC=C(C=C1)N=NC2=CC=CC=C2 CH$IUPAC: InChI=1S/C14H15N3/c1-17(2)14-10-8-13(9-11-14)16-15-12-6-4-3-5-7-12/h3-11H,1-2H3 CH$LINK: CAS 60-11-7 CH$LINK: INCHIKEY JCYPECIVGRXBMO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003370; Organic compounds; Organoheterocyclic compounds; Azobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734265.txt b/BAFG/MSBNK-BAFG-CSL25011734265.txt index a4d6e8233f3..48b4a773560 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734265.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734265.txt @@ -14,6 +14,7 @@ CH$SMILES: CN(C)C1=CC=C(C=C1)N=NC2=CC=CC=C2 CH$IUPAC: InChI=1S/C14H15N3/c1-17(2)14-10-8-13(9-11-14)16-15-12-6-4-3-5-7-12/h3-11H,1-2H3 CH$LINK: CAS 60-11-7 CH$LINK: INCHIKEY JCYPECIVGRXBMO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003370; Organic compounds; Organoheterocyclic compounds; Azobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734266.txt b/BAFG/MSBNK-BAFG-CSL25011734266.txt index 7eba854db63..22ddd1c10b1 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734266.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734266.txt @@ -14,6 +14,7 @@ CH$SMILES: CN(C)C1=CC=C(C=C1)N=NC2=CC=CC=C2 CH$IUPAC: InChI=1S/C14H15N3/c1-17(2)14-10-8-13(9-11-14)16-15-12-6-4-3-5-7-12/h3-11H,1-2H3 CH$LINK: CAS 60-11-7 CH$LINK: INCHIKEY JCYPECIVGRXBMO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003370; Organic compounds; Organoheterocyclic compounds; Azobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734267.txt b/BAFG/MSBNK-BAFG-CSL25011734267.txt index e1c7ef32d97..67df73b3ad1 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734267.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734267.txt @@ -14,6 +14,7 @@ CH$SMILES: CN(C)C1=CC=C(C=C1)N=NC2=CC=CC=C2 CH$IUPAC: InChI=1S/C14H15N3/c1-17(2)14-10-8-13(9-11-14)16-15-12-6-4-3-5-7-12/h3-11H,1-2H3 CH$LINK: CAS 60-11-7 CH$LINK: INCHIKEY JCYPECIVGRXBMO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003370; Organic compounds; Organoheterocyclic compounds; Azobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734268.txt b/BAFG/MSBNK-BAFG-CSL25011734268.txt index b1339dd0667..57a25575554 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734268.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734268.txt @@ -14,6 +14,7 @@ CH$SMILES: CN(C)C1=CC=C(C=C1)N=NC2=CC=CC=C2 CH$IUPAC: InChI=1S/C14H15N3/c1-17(2)14-10-8-13(9-11-14)16-15-12-6-4-3-5-7-12/h3-11H,1-2H3 CH$LINK: CAS 60-11-7 CH$LINK: INCHIKEY JCYPECIVGRXBMO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003370; Organic compounds; Organoheterocyclic compounds; Azobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734269.txt b/BAFG/MSBNK-BAFG-CSL25011734269.txt index 2f31d3c0f57..55a27152e20 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734269.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734269.txt @@ -14,6 +14,7 @@ CH$SMILES: CN(C)C1=CC=C(C=C1)N=NC2=CC=CC=C2 CH$IUPAC: InChI=1S/C14H15N3/c1-17(2)14-10-8-13(9-11-14)16-15-12-6-4-3-5-7-12/h3-11H,1-2H3 CH$LINK: CAS 60-11-7 CH$LINK: INCHIKEY JCYPECIVGRXBMO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003370; Organic compounds; Organoheterocyclic compounds; Azobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734270.txt b/BAFG/MSBNK-BAFG-CSL25011734270.txt index cc5d8173d33..90f743b9ab6 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734270.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734270.txt @@ -14,6 +14,7 @@ CH$SMILES: CN(C)C1=CC=C(C=C1)N=NC2=CC=CC=C2 CH$IUPAC: InChI=1S/C14H15N3/c1-17(2)14-10-8-13(9-11-14)16-15-12-6-4-3-5-7-12/h3-11H,1-2H3 CH$LINK: CAS 60-11-7 CH$LINK: INCHIKEY JCYPECIVGRXBMO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003370; Organic compounds; Organoheterocyclic compounds; Azobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734271.txt b/BAFG/MSBNK-BAFG-CSL25011734271.txt index b0085f3aabe..6c6f8b768d8 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734271.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734271.txt @@ -14,6 +14,7 @@ CH$SMILES: CN(C)C1=CC=C(C=C1)N=NC2=CC=CC=C2 CH$IUPAC: InChI=1S/C14H15N3/c1-17(2)14-10-8-13(9-11-14)16-15-12-6-4-3-5-7-12/h3-11H,1-2H3 CH$LINK: CAS 60-11-7 CH$LINK: INCHIKEY JCYPECIVGRXBMO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003370; Organic compounds; Organoheterocyclic compounds; Azobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734272.txt b/BAFG/MSBNK-BAFG-CSL25011734272.txt index fe91276b055..a1833e48866 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734272.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734272.txt @@ -14,6 +14,7 @@ CH$SMILES: CN(C)C1=CC=C(C=C1)N=NC2=CC=CC=C2 CH$IUPAC: InChI=1S/C14H15N3/c1-17(2)14-10-8-13(9-11-14)16-15-12-6-4-3-5-7-12/h3-11H,1-2H3 CH$LINK: CAS 60-11-7 CH$LINK: INCHIKEY JCYPECIVGRXBMO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003370; Organic compounds; Organoheterocyclic compounds; Azobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734273.txt b/BAFG/MSBNK-BAFG-CSL25011734273.txt index 9cc852ee6d6..52abb96f665 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734273.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734273.txt @@ -14,6 +14,7 @@ CH$SMILES: CN(C)C1=CC=C(C=C1)N=NC2=CC=CC=C2 CH$IUPAC: InChI=1S/C14H15N3/c1-17(2)14-10-8-13(9-11-14)16-15-12-6-4-3-5-7-12/h3-11H,1-2H3 CH$LINK: CAS 60-11-7 CH$LINK: INCHIKEY JCYPECIVGRXBMO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003370; Organic compounds; Organoheterocyclic compounds; Azobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734274.txt b/BAFG/MSBNK-BAFG-CSL25011734274.txt index c2f5823d9af..bb6fee26efe 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734274.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734274.txt @@ -14,6 +14,7 @@ CH$SMILES: CN(C)C1=CC=C(C=C1)N=NC2=CC=CC=C2 CH$IUPAC: InChI=1S/C14H15N3/c1-17(2)14-10-8-13(9-11-14)16-15-12-6-4-3-5-7-12/h3-11H,1-2H3 CH$LINK: CAS 60-11-7 CH$LINK: INCHIKEY JCYPECIVGRXBMO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003370; Organic compounds; Organoheterocyclic compounds; Azobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734275.txt b/BAFG/MSBNK-BAFG-CSL25011734275.txt index 3ab66febb72..7f2e51895b8 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734275.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734275.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)CCOC(=O)C1=CC=CC=C1C(=O)OCCC(C)C CH$IUPAC: InChI=1S/C18H26O4/c1-13(2)9-11-21-17(19)15-7-5-6-8-16(15)18(20)22-12-10-14(3)4/h5-8,13-14H,9-12H2,1-4H3 CH$LINK: CAS 605-50-5 CH$LINK: INCHIKEY JANBFCARANRIKJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734276.txt b/BAFG/MSBNK-BAFG-CSL25011734276.txt index 5ae14d7ea6d..ac3ea4bf5e4 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734276.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734276.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)CCOC(=O)C1=CC=CC=C1C(=O)OCCC(C)C CH$IUPAC: InChI=1S/C18H26O4/c1-13(2)9-11-21-17(19)15-7-5-6-8-16(15)18(20)22-12-10-14(3)4/h5-8,13-14H,9-12H2,1-4H3 CH$LINK: CAS 605-50-5 CH$LINK: INCHIKEY JANBFCARANRIKJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734277.txt b/BAFG/MSBNK-BAFG-CSL25011734277.txt index 57b78c37cf7..f7beeeae6f5 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734277.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734277.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)CCOC(=O)C1=CC=CC=C1C(=O)OCCC(C)C CH$IUPAC: InChI=1S/C18H26O4/c1-13(2)9-11-21-17(19)15-7-5-6-8-16(15)18(20)22-12-10-14(3)4/h5-8,13-14H,9-12H2,1-4H3 CH$LINK: CAS 605-50-5 CH$LINK: INCHIKEY JANBFCARANRIKJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734278.txt b/BAFG/MSBNK-BAFG-CSL25011734278.txt index e9a1131e518..10c20aec434 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734278.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734278.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)CCOC(=O)C1=CC=CC=C1C(=O)OCCC(C)C CH$IUPAC: InChI=1S/C18H26O4/c1-13(2)9-11-21-17(19)15-7-5-6-8-16(15)18(20)22-12-10-14(3)4/h5-8,13-14H,9-12H2,1-4H3 CH$LINK: CAS 605-50-5 CH$LINK: INCHIKEY JANBFCARANRIKJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734279.txt b/BAFG/MSBNK-BAFG-CSL25011734279.txt index 555926c5920..59314ec3dfe 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734279.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734279.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)CCOC(=O)C1=CC=CC=C1C(=O)OCCC(C)C CH$IUPAC: InChI=1S/C18H26O4/c1-13(2)9-11-21-17(19)15-7-5-6-8-16(15)18(20)22-12-10-14(3)4/h5-8,13-14H,9-12H2,1-4H3 CH$LINK: CAS 605-50-5 CH$LINK: INCHIKEY JANBFCARANRIKJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734280.txt b/BAFG/MSBNK-BAFG-CSL25011734280.txt index d83447350f1..814fc519dc0 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734280.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734280.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)CCOC(=O)C1=CC=CC=C1C(=O)OCCC(C)C CH$IUPAC: InChI=1S/C18H26O4/c1-13(2)9-11-21-17(19)15-7-5-6-8-16(15)18(20)22-12-10-14(3)4/h5-8,13-14H,9-12H2,1-4H3 CH$LINK: CAS 605-50-5 CH$LINK: INCHIKEY JANBFCARANRIKJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734281.txt b/BAFG/MSBNK-BAFG-CSL25011734281.txt index b8e5f04e9f1..086f5654329 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734281.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734281.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)CCOC(=O)C1=CC=CC=C1C(=O)OCCC(C)C CH$IUPAC: InChI=1S/C18H26O4/c1-13(2)9-11-21-17(19)15-7-5-6-8-16(15)18(20)22-12-10-14(3)4/h5-8,13-14H,9-12H2,1-4H3 CH$LINK: CAS 605-50-5 CH$LINK: INCHIKEY JANBFCARANRIKJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734282.txt b/BAFG/MSBNK-BAFG-CSL25011734282.txt index 1094b180dd8..175d82c3836 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734282.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734282.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)CCOC(=O)C1=CC=CC=C1C(=O)OCCC(C)C CH$IUPAC: InChI=1S/C18H26O4/c1-13(2)9-11-21-17(19)15-7-5-6-8-16(15)18(20)22-12-10-14(3)4/h5-8,13-14H,9-12H2,1-4H3 CH$LINK: CAS 605-50-5 CH$LINK: INCHIKEY JANBFCARANRIKJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734283.txt b/BAFG/MSBNK-BAFG-CSL25011734283.txt index 76f015672cc..ed2b9dee310 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734283.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734283.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)CCOC(=O)C1=CC=CC=C1C(=O)OCCC(C)C CH$IUPAC: InChI=1S/C18H26O4/c1-13(2)9-11-21-17(19)15-7-5-6-8-16(15)18(20)22-12-10-14(3)4/h5-8,13-14H,9-12H2,1-4H3 CH$LINK: CAS 605-50-5 CH$LINK: INCHIKEY JANBFCARANRIKJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734284.txt b/BAFG/MSBNK-BAFG-CSL25011734284.txt index 17e77ba48a4..c2c5ebc7cbd 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734284.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734284.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)CCOC(=O)C1=CC=CC=C1C(=O)OCCC(C)C CH$IUPAC: InChI=1S/C18H26O4/c1-13(2)9-11-21-17(19)15-7-5-6-8-16(15)18(20)22-12-10-14(3)4/h5-8,13-14H,9-12H2,1-4H3 CH$LINK: CAS 605-50-5 CH$LINK: INCHIKEY JANBFCARANRIKJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734285.txt b/BAFG/MSBNK-BAFG-CSL25011734285.txt index 245717e68da..334213721bc 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734285.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734285.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)CCOC(=O)C1=CC=CC=C1C(=O)OCCC(C)C CH$IUPAC: InChI=1S/C18H26O4/c1-13(2)9-11-21-17(19)15-7-5-6-8-16(15)18(20)22-12-10-14(3)4/h5-8,13-14H,9-12H2,1-4H3 CH$LINK: CAS 605-50-5 CH$LINK: INCHIKEY JANBFCARANRIKJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734286.txt b/BAFG/MSBNK-BAFG-CSL25011734286.txt index 24479595949..9fb93ec490e 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734286.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734286.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)CCOC(=O)C1=CC=CC=C1C(=O)OCCC(C)C CH$IUPAC: InChI=1S/C18H26O4/c1-13(2)9-11-21-17(19)15-7-5-6-8-16(15)18(20)22-12-10-14(3)4/h5-8,13-14H,9-12H2,1-4H3 CH$LINK: CAS 605-50-5 CH$LINK: INCHIKEY JANBFCARANRIKJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734287.txt b/BAFG/MSBNK-BAFG-CSL25011734287.txt index 5dd09375aad..7e95359db11 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734287.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734287.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)CCOC(=O)C1=CC=CC=C1C(=O)OCCC(C)C CH$IUPAC: InChI=1S/C18H26O4/c1-13(2)9-11-21-17(19)15-7-5-6-8-16(15)18(20)22-12-10-14(3)4/h5-8,13-14H,9-12H2,1-4H3 CH$LINK: CAS 605-50-5 CH$LINK: INCHIKEY JANBFCARANRIKJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734288.txt b/BAFG/MSBNK-BAFG-CSL25011734288.txt index 12121b73bb0..6b0cf33e831 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734288.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734288.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)CCOC(=O)C1=CC=CC=C1C(=O)OCCC(C)C CH$IUPAC: InChI=1S/C18H26O4/c1-13(2)9-11-21-17(19)15-7-5-6-8-16(15)18(20)22-12-10-14(3)4/h5-8,13-14H,9-12H2,1-4H3 CH$LINK: CAS 605-50-5 CH$LINK: INCHIKEY JANBFCARANRIKJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734289.txt b/BAFG/MSBNK-BAFG-CSL25011734289.txt index cc49a911cda..49f5cafd7b7 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734289.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734289.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)CCOC(=O)C1=CC=CC=C1C(=O)OCCC(C)C CH$IUPAC: InChI=1S/C18H26O4/c1-13(2)9-11-21-17(19)15-7-5-6-8-16(15)18(20)22-12-10-14(3)4/h5-8,13-14H,9-12H2,1-4H3 CH$LINK: CAS 605-50-5 CH$LINK: INCHIKEY JANBFCARANRIKJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734290.txt b/BAFG/MSBNK-BAFG-CSL25011734290.txt index 2b01246804d..6b098af9320 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734290.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734290.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)CCOC(=O)C1=CC=CC=C1C(=O)OCCC(C)C CH$IUPAC: InChI=1S/C18H26O4/c1-13(2)9-11-21-17(19)15-7-5-6-8-16(15)18(20)22-12-10-14(3)4/h5-8,13-14H,9-12H2,1-4H3 CH$LINK: CAS 605-50-5 CH$LINK: INCHIKEY JANBFCARANRIKJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734291.txt b/BAFG/MSBNK-BAFG-CSL25011734291.txt index 0aad859d568..3ae706a33df 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734291.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734291.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=CC=C1N)N=NC2=CC=C(C=C2)[N+](=O)[O-] CH$IUPAC: InChI=1S/C12H10N4O2/c13-9-1-3-10(4-2-9)14-15-11-5-7-12(8-6-11)16(17)18/h1-8H,13H2 CH$LINK: CAS 730-40-5 CH$LINK: INCHIKEY UNBOSJFEZZJZLR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003370; Organic compounds; Organoheterocyclic compounds; Azobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734292.txt b/BAFG/MSBNK-BAFG-CSL25011734292.txt index ff75a08cf74..0bd08321c76 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734292.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734292.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=CC=C1N)N=NC2=CC=C(C=C2)[N+](=O)[O-] CH$IUPAC: InChI=1S/C12H10N4O2/c13-9-1-3-10(4-2-9)14-15-11-5-7-12(8-6-11)16(17)18/h1-8H,13H2 CH$LINK: CAS 730-40-5 CH$LINK: INCHIKEY UNBOSJFEZZJZLR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003370; Organic compounds; Organoheterocyclic compounds; Azobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734293.txt b/BAFG/MSBNK-BAFG-CSL25011734293.txt index 5f423883962..faa70e7ae16 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734293.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734293.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=CC=C1N)N=NC2=CC=C(C=C2)[N+](=O)[O-] CH$IUPAC: InChI=1S/C12H10N4O2/c13-9-1-3-10(4-2-9)14-15-11-5-7-12(8-6-11)16(17)18/h1-8H,13H2 CH$LINK: CAS 730-40-5 CH$LINK: INCHIKEY UNBOSJFEZZJZLR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003370; Organic compounds; Organoheterocyclic compounds; Azobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734294.txt b/BAFG/MSBNK-BAFG-CSL25011734294.txt index 007016f1ff7..cc6127f2f39 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734294.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734294.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=CC=C1N)N=NC2=CC=C(C=C2)[N+](=O)[O-] CH$IUPAC: InChI=1S/C12H10N4O2/c13-9-1-3-10(4-2-9)14-15-11-5-7-12(8-6-11)16(17)18/h1-8H,13H2 CH$LINK: CAS 730-40-5 CH$LINK: INCHIKEY UNBOSJFEZZJZLR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003370; Organic compounds; Organoheterocyclic compounds; Azobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734295.txt b/BAFG/MSBNK-BAFG-CSL25011734295.txt index ff8451a627b..4ab37cd71e6 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734295.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734295.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=CC=C1N)N=NC2=CC=C(C=C2)[N+](=O)[O-] CH$IUPAC: InChI=1S/C12H10N4O2/c13-9-1-3-10(4-2-9)14-15-11-5-7-12(8-6-11)16(17)18/h1-8H,13H2 CH$LINK: CAS 730-40-5 CH$LINK: INCHIKEY UNBOSJFEZZJZLR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003370; Organic compounds; Organoheterocyclic compounds; Azobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734296.txt b/BAFG/MSBNK-BAFG-CSL25011734296.txt index 8f57287f8df..a53948b9dce 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734296.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734296.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=CC=C1N)N=NC2=CC=C(C=C2)[N+](=O)[O-] CH$IUPAC: InChI=1S/C12H10N4O2/c13-9-1-3-10(4-2-9)14-15-11-5-7-12(8-6-11)16(17)18/h1-8H,13H2 CH$LINK: CAS 730-40-5 CH$LINK: INCHIKEY UNBOSJFEZZJZLR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003370; Organic compounds; Organoheterocyclic compounds; Azobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734297.txt b/BAFG/MSBNK-BAFG-CSL25011734297.txt index 344f1513f00..ead931c6a35 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734297.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734297.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=CC=C1N)N=NC2=CC=C(C=C2)[N+](=O)[O-] CH$IUPAC: InChI=1S/C12H10N4O2/c13-9-1-3-10(4-2-9)14-15-11-5-7-12(8-6-11)16(17)18/h1-8H,13H2 CH$LINK: CAS 730-40-5 CH$LINK: INCHIKEY UNBOSJFEZZJZLR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003370; Organic compounds; Organoheterocyclic compounds; Azobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734298.txt b/BAFG/MSBNK-BAFG-CSL25011734298.txt index 78f4c588e6f..03dfb54eb4a 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734298.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734298.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=CC=C1N)N=NC2=CC=C(C=C2)[N+](=O)[O-] CH$IUPAC: InChI=1S/C12H10N4O2/c13-9-1-3-10(4-2-9)14-15-11-5-7-12(8-6-11)16(17)18/h1-8H,13H2 CH$LINK: CAS 730-40-5 CH$LINK: INCHIKEY UNBOSJFEZZJZLR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003370; Organic compounds; Organoheterocyclic compounds; Azobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734299.txt b/BAFG/MSBNK-BAFG-CSL25011734299.txt index 730dc21e1c5..9bf8a0b82ec 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734299.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734299.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=CC=C1N)N=NC2=CC=C(C=C2)[N+](=O)[O-] CH$IUPAC: InChI=1S/C12H10N4O2/c13-9-1-3-10(4-2-9)14-15-11-5-7-12(8-6-11)16(17)18/h1-8H,13H2 CH$LINK: CAS 730-40-5 CH$LINK: INCHIKEY UNBOSJFEZZJZLR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003370; Organic compounds; Organoheterocyclic compounds; Azobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734300.txt b/BAFG/MSBNK-BAFG-CSL25011734300.txt index 6502cf44d00..1c30d768a18 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734300.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734300.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=CC=C1N)N=NC2=CC=C(C=C2)[N+](=O)[O-] CH$IUPAC: InChI=1S/C12H10N4O2/c13-9-1-3-10(4-2-9)14-15-11-5-7-12(8-6-11)16(17)18/h1-8H,13H2 CH$LINK: CAS 730-40-5 CH$LINK: INCHIKEY UNBOSJFEZZJZLR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003370; Organic compounds; Organoheterocyclic compounds; Azobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734301.txt b/BAFG/MSBNK-BAFG-CSL25011734301.txt index fff36913b42..a2ad5daf6fb 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734301.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734301.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=CC=C1N)N=NC2=CC=C(C=C2)[N+](=O)[O-] CH$IUPAC: InChI=1S/C12H10N4O2/c13-9-1-3-10(4-2-9)14-15-11-5-7-12(8-6-11)16(17)18/h1-8H,13H2 CH$LINK: CAS 730-40-5 CH$LINK: INCHIKEY UNBOSJFEZZJZLR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003370; Organic compounds; Organoheterocyclic compounds; Azobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734302.txt b/BAFG/MSBNK-BAFG-CSL25011734302.txt index 7cf2336b30e..59c5340a9ef 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734302.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734302.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=CC=C1N)N=NC2=CC=C(C=C2)[N+](=O)[O-] CH$IUPAC: InChI=1S/C12H10N4O2/c13-9-1-3-10(4-2-9)14-15-11-5-7-12(8-6-11)16(17)18/h1-8H,13H2 CH$LINK: CAS 730-40-5 CH$LINK: INCHIKEY UNBOSJFEZZJZLR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003370; Organic compounds; Organoheterocyclic compounds; Azobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734303.txt b/BAFG/MSBNK-BAFG-CSL25011734303.txt index d5aed1fc100..6fb9f988e51 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734303.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734303.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=CC=C1N)N=NC2=CC=C(C=C2)[N+](=O)[O-] CH$IUPAC: InChI=1S/C12H10N4O2/c13-9-1-3-10(4-2-9)14-15-11-5-7-12(8-6-11)16(17)18/h1-8H,13H2 CH$LINK: CAS 730-40-5 CH$LINK: INCHIKEY UNBOSJFEZZJZLR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003370; Organic compounds; Organoheterocyclic compounds; Azobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734304.txt b/BAFG/MSBNK-BAFG-CSL25011734304.txt index 3f3879ccdbd..df87f6ddc49 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734304.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734304.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=CC=C1N)N=NC2=CC=C(C=C2)[N+](=O)[O-] CH$IUPAC: InChI=1S/C12H10N4O2/c13-9-1-3-10(4-2-9)14-15-11-5-7-12(8-6-11)16(17)18/h1-8H,13H2 CH$LINK: CAS 730-40-5 CH$LINK: INCHIKEY UNBOSJFEZZJZLR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003370; Organic compounds; Organoheterocyclic compounds; Azobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734305.txt b/BAFG/MSBNK-BAFG-CSL25011734305.txt index c7e690045f9..3b9e5866d88 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734305.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734305.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=CC=C1N)N=NC2=CC=C(C=C2)[N+](=O)[O-] CH$IUPAC: InChI=1S/C12H10N4O2/c13-9-1-3-10(4-2-9)14-15-11-5-7-12(8-6-11)16(17)18/h1-8H,13H2 CH$LINK: CAS 730-40-5 CH$LINK: INCHIKEY UNBOSJFEZZJZLR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003370; Organic compounds; Organoheterocyclic compounds; Azobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734306.txt b/BAFG/MSBNK-BAFG-CSL25011734306.txt index 4b89cbc3dfa..87bcf237db3 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734306.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734306.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=CC=C1N)N=NC2=CC=C(C=C2)[N+](=O)[O-] CH$IUPAC: InChI=1S/C12H10N4O2/c13-9-1-3-10(4-2-9)14-15-11-5-7-12(8-6-11)16(17)18/h1-8H,13H2 CH$LINK: CAS 730-40-5 CH$LINK: INCHIKEY UNBOSJFEZZJZLR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003370; Organic compounds; Organoheterocyclic compounds; Azobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734307.txt b/BAFG/MSBNK-BAFG-CSL25011734307.txt index 5e71944dc04..a61ba00527a 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734307.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734307.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=C(C=CC(=C1)CC2=CC(=C(C=C2)N)C)N CH$IUPAC: InChI=1S/C15H18N2/c1-10-7-12(3-5-14(10)16)9-13-4-6-15(17)11(2)8-13/h3-8H,9,16-17H2,1-2H3 CH$LINK: CAS 838-88-0 CH$LINK: INCHIKEY WECDUOXQLAIPQW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734308.txt b/BAFG/MSBNK-BAFG-CSL25011734308.txt index e8a7e3415ce..46df2b5f0b1 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734308.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734308.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=C(C=CC(=C1)CC2=CC(=C(C=C2)N)C)N CH$IUPAC: InChI=1S/C15H18N2/c1-10-7-12(3-5-14(10)16)9-13-4-6-15(17)11(2)8-13/h3-8H,9,16-17H2,1-2H3 CH$LINK: CAS 838-88-0 CH$LINK: INCHIKEY WECDUOXQLAIPQW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734309.txt b/BAFG/MSBNK-BAFG-CSL25011734309.txt index e12746b33d7..df165ad53e5 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734309.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734309.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=C(C=CC(=C1)CC2=CC(=C(C=C2)N)C)N CH$IUPAC: InChI=1S/C15H18N2/c1-10-7-12(3-5-14(10)16)9-13-4-6-15(17)11(2)8-13/h3-8H,9,16-17H2,1-2H3 CH$LINK: CAS 838-88-0 CH$LINK: INCHIKEY WECDUOXQLAIPQW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734310.txt b/BAFG/MSBNK-BAFG-CSL25011734310.txt index d3951d2b076..82ebf545857 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734310.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734310.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=C(C=CC(=C1)CC2=CC(=C(C=C2)N)C)N CH$IUPAC: InChI=1S/C15H18N2/c1-10-7-12(3-5-14(10)16)9-13-4-6-15(17)11(2)8-13/h3-8H,9,16-17H2,1-2H3 CH$LINK: CAS 838-88-0 CH$LINK: INCHIKEY WECDUOXQLAIPQW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734311.txt b/BAFG/MSBNK-BAFG-CSL25011734311.txt index 761b45e4bf6..e7bef52874f 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734311.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734311.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=C(C=CC(=C1)CC2=CC(=C(C=C2)N)C)N CH$IUPAC: InChI=1S/C15H18N2/c1-10-7-12(3-5-14(10)16)9-13-4-6-15(17)11(2)8-13/h3-8H,9,16-17H2,1-2H3 CH$LINK: CAS 838-88-0 CH$LINK: INCHIKEY WECDUOXQLAIPQW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734312.txt b/BAFG/MSBNK-BAFG-CSL25011734312.txt index ee7bec9c225..0caf4b33c6f 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734312.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734312.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=C(C=CC(=C1)CC2=CC(=C(C=C2)N)C)N CH$IUPAC: InChI=1S/C15H18N2/c1-10-7-12(3-5-14(10)16)9-13-4-6-15(17)11(2)8-13/h3-8H,9,16-17H2,1-2H3 CH$LINK: CAS 838-88-0 CH$LINK: INCHIKEY WECDUOXQLAIPQW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734313.txt b/BAFG/MSBNK-BAFG-CSL25011734313.txt index a7a97a369be..7d5fd6ab63a 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734313.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734313.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=C(C=CC(=C1)CC2=CC(=C(C=C2)N)C)N CH$IUPAC: InChI=1S/C15H18N2/c1-10-7-12(3-5-14(10)16)9-13-4-6-15(17)11(2)8-13/h3-8H,9,16-17H2,1-2H3 CH$LINK: CAS 838-88-0 CH$LINK: INCHIKEY WECDUOXQLAIPQW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734314.txt b/BAFG/MSBNK-BAFG-CSL25011734314.txt index 14eb81ac961..7c328541b9c 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734314.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734314.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=C(C=CC(=C1)CC2=CC(=C(C=C2)N)C)N CH$IUPAC: InChI=1S/C15H18N2/c1-10-7-12(3-5-14(10)16)9-13-4-6-15(17)11(2)8-13/h3-8H,9,16-17H2,1-2H3 CH$LINK: CAS 838-88-0 CH$LINK: INCHIKEY WECDUOXQLAIPQW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734315.txt b/BAFG/MSBNK-BAFG-CSL25011734315.txt index 5d6fa5778e5..a883bfbf891 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734315.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734315.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=C(C=CC(=C1)CC2=CC(=C(C=C2)N)C)N CH$IUPAC: InChI=1S/C15H18N2/c1-10-7-12(3-5-14(10)16)9-13-4-6-15(17)11(2)8-13/h3-8H,9,16-17H2,1-2H3 CH$LINK: CAS 838-88-0 CH$LINK: INCHIKEY WECDUOXQLAIPQW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734316.txt b/BAFG/MSBNK-BAFG-CSL25011734316.txt index 5a3be32ca9e..a8e9ad08ee2 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734316.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734316.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=C(C=CC(=C1)CC2=CC(=C(C=C2)N)C)N CH$IUPAC: InChI=1S/C15H18N2/c1-10-7-12(3-5-14(10)16)9-13-4-6-15(17)11(2)8-13/h3-8H,9,16-17H2,1-2H3 CH$LINK: CAS 838-88-0 CH$LINK: INCHIKEY WECDUOXQLAIPQW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734317.txt b/BAFG/MSBNK-BAFG-CSL25011734317.txt index 50deadc3e53..bf3afe39714 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734317.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734317.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=C(C=CC(=C1)CC2=CC(=C(C=C2)N)C)N CH$IUPAC: InChI=1S/C15H18N2/c1-10-7-12(3-5-14(10)16)9-13-4-6-15(17)11(2)8-13/h3-8H,9,16-17H2,1-2H3 CH$LINK: CAS 838-88-0 CH$LINK: INCHIKEY WECDUOXQLAIPQW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734318.txt b/BAFG/MSBNK-BAFG-CSL25011734318.txt index ba9361677d6..903858efaac 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734318.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734318.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=C(C=CC(=C1)CC2=CC(=C(C=C2)N)C)N CH$IUPAC: InChI=1S/C15H18N2/c1-10-7-12(3-5-14(10)16)9-13-4-6-15(17)11(2)8-13/h3-8H,9,16-17H2,1-2H3 CH$LINK: CAS 838-88-0 CH$LINK: INCHIKEY WECDUOXQLAIPQW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734319.txt b/BAFG/MSBNK-BAFG-CSL25011734319.txt index d6aafd8ad67..af209c52f5e 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734319.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734319.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=C(C=CC(=C1)CC2=CC(=C(C=C2)N)C)N CH$IUPAC: InChI=1S/C15H18N2/c1-10-7-12(3-5-14(10)16)9-13-4-6-15(17)11(2)8-13/h3-8H,9,16-17H2,1-2H3 CH$LINK: CAS 838-88-0 CH$LINK: INCHIKEY WECDUOXQLAIPQW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734320.txt b/BAFG/MSBNK-BAFG-CSL25011734320.txt index a74b9923a52..be9baa0deae 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734320.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734320.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=C(C=CC(=C1)CC2=CC(=C(C=C2)N)C)N CH$IUPAC: InChI=1S/C15H18N2/c1-10-7-12(3-5-14(10)16)9-13-4-6-15(17)11(2)8-13/h3-8H,9,16-17H2,1-2H3 CH$LINK: CAS 838-88-0 CH$LINK: INCHIKEY WECDUOXQLAIPQW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734321.txt b/BAFG/MSBNK-BAFG-CSL25011734321.txt index 11f583dd2ec..48e96847d31 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734321.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734321.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=C(C=CC(=C1)CC2=CC(=C(C=C2)N)C)N CH$IUPAC: InChI=1S/C15H18N2/c1-10-7-12(3-5-14(10)16)9-13-4-6-15(17)11(2)8-13/h3-8H,9,16-17H2,1-2H3 CH$LINK: CAS 838-88-0 CH$LINK: INCHIKEY WECDUOXQLAIPQW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734322.txt b/BAFG/MSBNK-BAFG-CSL25011734322.txt index 75779b41e9d..585ae30b9e6 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734322.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734322.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=C(C=CC(=C1)CC2=CC(=C(C=C2)N)C)N CH$IUPAC: InChI=1S/C15H18N2/c1-10-7-12(3-5-14(10)16)9-13-4-6-15(17)11(2)8-13/h3-8H,9,16-17H2,1-2H3 CH$LINK: CAS 838-88-0 CH$LINK: INCHIKEY WECDUOXQLAIPQW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734323.txt b/BAFG/MSBNK-BAFG-CSL25011734323.txt index 3f87b5671a7..ec1b52703f0 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734323.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734323.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)Nc1ccc(cc1)Nc2ccccc2 CH$IUPAC: InChI=1S/C15H18N2/c1-12(2)16-14-8-10-15(11-9-14)17-13-6-4-3-5-7-13/h3-12,16-17H,1-2H3 CH$LINK: CAS 101-72-4 CH$LINK: INCHIKEY OUBMGJOQLXMSNT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734324.txt b/BAFG/MSBNK-BAFG-CSL25011734324.txt index 763832dd25e..4fe5f60c65a 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734324.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734324.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)Nc1ccc(cc1)Nc2ccccc2 CH$IUPAC: InChI=1S/C15H18N2/c1-12(2)16-14-8-10-15(11-9-14)17-13-6-4-3-5-7-13/h3-12,16-17H,1-2H3 CH$LINK: CAS 101-72-4 CH$LINK: INCHIKEY OUBMGJOQLXMSNT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734325.txt b/BAFG/MSBNK-BAFG-CSL25011734325.txt index 4f885943550..086b892cb52 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734325.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734325.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)Nc1ccc(cc1)Nc2ccccc2 CH$IUPAC: InChI=1S/C15H18N2/c1-12(2)16-14-8-10-15(11-9-14)17-13-6-4-3-5-7-13/h3-12,16-17H,1-2H3 CH$LINK: CAS 101-72-4 CH$LINK: INCHIKEY OUBMGJOQLXMSNT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734326.txt b/BAFG/MSBNK-BAFG-CSL25011734326.txt index 7692ad70894..9867733ef73 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734326.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734326.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)Nc1ccc(cc1)Nc2ccccc2 CH$IUPAC: InChI=1S/C15H18N2/c1-12(2)16-14-8-10-15(11-9-14)17-13-6-4-3-5-7-13/h3-12,16-17H,1-2H3 CH$LINK: CAS 101-72-4 CH$LINK: INCHIKEY OUBMGJOQLXMSNT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734327.txt b/BAFG/MSBNK-BAFG-CSL25011734327.txt index af023ca81c6..3d5c2d8beee 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734327.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734327.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)Nc1ccc(cc1)Nc2ccccc2 CH$IUPAC: InChI=1S/C15H18N2/c1-12(2)16-14-8-10-15(11-9-14)17-13-6-4-3-5-7-13/h3-12,16-17H,1-2H3 CH$LINK: CAS 101-72-4 CH$LINK: INCHIKEY OUBMGJOQLXMSNT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734328.txt b/BAFG/MSBNK-BAFG-CSL25011734328.txt index 87f4250cd9f..8c8e2f489a4 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734328.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734328.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)Nc1ccc(cc1)Nc2ccccc2 CH$IUPAC: InChI=1S/C15H18N2/c1-12(2)16-14-8-10-15(11-9-14)17-13-6-4-3-5-7-13/h3-12,16-17H,1-2H3 CH$LINK: CAS 101-72-4 CH$LINK: INCHIKEY OUBMGJOQLXMSNT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734329.txt b/BAFG/MSBNK-BAFG-CSL25011734329.txt index f2bb5963001..d957888e13a 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734329.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734329.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)Nc1ccc(cc1)Nc2ccccc2 CH$IUPAC: InChI=1S/C15H18N2/c1-12(2)16-14-8-10-15(11-9-14)17-13-6-4-3-5-7-13/h3-12,16-17H,1-2H3 CH$LINK: CAS 101-72-4 CH$LINK: INCHIKEY OUBMGJOQLXMSNT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734330.txt b/BAFG/MSBNK-BAFG-CSL25011734330.txt index 82999aff824..90832174e8a 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734330.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734330.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)Nc1ccc(cc1)Nc2ccccc2 CH$IUPAC: InChI=1S/C15H18N2/c1-12(2)16-14-8-10-15(11-9-14)17-13-6-4-3-5-7-13/h3-12,16-17H,1-2H3 CH$LINK: CAS 101-72-4 CH$LINK: INCHIKEY OUBMGJOQLXMSNT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734331.txt b/BAFG/MSBNK-BAFG-CSL25011734331.txt index 608ff87c0ea..8968cb35619 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734331.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734331.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)Nc1ccc(cc1)Nc2ccccc2 CH$IUPAC: InChI=1S/C15H18N2/c1-12(2)16-14-8-10-15(11-9-14)17-13-6-4-3-5-7-13/h3-12,16-17H,1-2H3 CH$LINK: CAS 101-72-4 CH$LINK: INCHIKEY OUBMGJOQLXMSNT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734332.txt b/BAFG/MSBNK-BAFG-CSL25011734332.txt index 821c5ca0067..cc55cc3fc95 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734332.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734332.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)Nc1ccc(cc1)Nc2ccccc2 CH$IUPAC: InChI=1S/C15H18N2/c1-12(2)16-14-8-10-15(11-9-14)17-13-6-4-3-5-7-13/h3-12,16-17H,1-2H3 CH$LINK: CAS 101-72-4 CH$LINK: INCHIKEY OUBMGJOQLXMSNT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734333.txt b/BAFG/MSBNK-BAFG-CSL25011734333.txt index 4e7aa736af0..d39f6e632ed 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734333.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734333.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)Nc1ccc(cc1)Nc2ccccc2 CH$IUPAC: InChI=1S/C15H18N2/c1-12(2)16-14-8-10-15(11-9-14)17-13-6-4-3-5-7-13/h3-12,16-17H,1-2H3 CH$LINK: CAS 101-72-4 CH$LINK: INCHIKEY OUBMGJOQLXMSNT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734334.txt b/BAFG/MSBNK-BAFG-CSL25011734334.txt index 4d622509845..792e7209089 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734334.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734334.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)Nc1ccc(cc1)Nc2ccccc2 CH$IUPAC: InChI=1S/C15H18N2/c1-12(2)16-14-8-10-15(11-9-14)17-13-6-4-3-5-7-13/h3-12,16-17H,1-2H3 CH$LINK: CAS 101-72-4 CH$LINK: INCHIKEY OUBMGJOQLXMSNT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734335.txt b/BAFG/MSBNK-BAFG-CSL25011734335.txt index f17952980c7..148cf190888 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734335.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734335.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)Nc1ccc(cc1)Nc2ccccc2 CH$IUPAC: InChI=1S/C15H18N2/c1-12(2)16-14-8-10-15(11-9-14)17-13-6-4-3-5-7-13/h3-12,16-17H,1-2H3 CH$LINK: CAS 101-72-4 CH$LINK: INCHIKEY OUBMGJOQLXMSNT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734336.txt b/BAFG/MSBNK-BAFG-CSL25011734336.txt index b8d07e8e86a..ea84e22133b 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734336.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734336.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)Nc1ccc(cc1)Nc2ccccc2 CH$IUPAC: InChI=1S/C15H18N2/c1-12(2)16-14-8-10-15(11-9-14)17-13-6-4-3-5-7-13/h3-12,16-17H,1-2H3 CH$LINK: CAS 101-72-4 CH$LINK: INCHIKEY OUBMGJOQLXMSNT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734337.txt b/BAFG/MSBNK-BAFG-CSL25011734337.txt index 2d9629959dc..e5337e79c3f 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734337.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734337.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)Nc1ccc(cc1)Nc2ccccc2 CH$IUPAC: InChI=1S/C15H18N2/c1-12(2)16-14-8-10-15(11-9-14)17-13-6-4-3-5-7-13/h3-12,16-17H,1-2H3 CH$LINK: CAS 101-72-4 CH$LINK: INCHIKEY OUBMGJOQLXMSNT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734338.txt b/BAFG/MSBNK-BAFG-CSL25011734338.txt index 7a105aad02a..c96ba534e3b 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734338.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734338.txt @@ -15,6 +15,7 @@ CH$SMILES: CC(C)Nc1ccc(cc1)Nc2ccccc2 CH$IUPAC: InChI=1S/C15H18N2/c1-12(2)16-14-8-10-15(11-9-14)17-13-6-4-3-5-7-13/h3-12,16-17H,1-2H3 CH$LINK: CAS 101-72-4 CH$LINK: INCHIKEY OUBMGJOQLXMSNT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734339.txt b/BAFG/MSBNK-BAFG-CSL25011734339.txt index e0a15406a5f..3e2c3dccdd1 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734339.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734339.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(CC(O)CO)C(=O)c1c(I)c(NC(=O)C(CO)CO)c(I)c(c1I)C(=O)N(C)CC(O)CO CH$IUPAC: InChI=1S/C20H28I3N3O9/c1-25(3-10(31)7-29)19(34)12-14(21)13(20(35)26(2)4-11(32)8-30)16(23)17(15(12)22)24-18(33)9(5-27)6-28/h9-11,27-32H,3-8H2,1-2H3,(H,24,33) CH$LINK: CAS 136949-58-1 CH$LINK: INCHIKEY YLPBXIKWXNRACS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734340.txt b/BAFG/MSBNK-BAFG-CSL25011734340.txt index 6d1dc7fc028..f9f45792c94 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734340.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734340.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(CC(O)CO)C(=O)c1c(I)c(NC(=O)C(CO)CO)c(I)c(c1I)C(=O)N(C)CC(O)CO CH$IUPAC: InChI=1S/C20H28I3N3O9/c1-25(3-10(31)7-29)19(34)12-14(21)13(20(35)26(2)4-11(32)8-30)16(23)17(15(12)22)24-18(33)9(5-27)6-28/h9-11,27-32H,3-8H2,1-2H3,(H,24,33) CH$LINK: CAS 136949-58-1 CH$LINK: INCHIKEY YLPBXIKWXNRACS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734341.txt b/BAFG/MSBNK-BAFG-CSL25011734341.txt index c3719aedede..c685099f783 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734341.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734341.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(CC(O)CO)C(=O)c1c(I)c(NC(=O)C(CO)CO)c(I)c(c1I)C(=O)N(C)CC(O)CO CH$IUPAC: InChI=1S/C20H28I3N3O9/c1-25(3-10(31)7-29)19(34)12-14(21)13(20(35)26(2)4-11(32)8-30)16(23)17(15(12)22)24-18(33)9(5-27)6-28/h9-11,27-32H,3-8H2,1-2H3,(H,24,33) CH$LINK: CAS 136949-58-1 CH$LINK: INCHIKEY YLPBXIKWXNRACS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734342.txt b/BAFG/MSBNK-BAFG-CSL25011734342.txt index f437d651dcf..d5e1dbdd766 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734342.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734342.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(CC(O)CO)C(=O)c1c(I)c(NC(=O)C(CO)CO)c(I)c(c1I)C(=O)N(C)CC(O)CO CH$IUPAC: InChI=1S/C20H28I3N3O9/c1-25(3-10(31)7-29)19(34)12-14(21)13(20(35)26(2)4-11(32)8-30)16(23)17(15(12)22)24-18(33)9(5-27)6-28/h9-11,27-32H,3-8H2,1-2H3,(H,24,33) CH$LINK: CAS 136949-58-1 CH$LINK: INCHIKEY YLPBXIKWXNRACS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734343.txt b/BAFG/MSBNK-BAFG-CSL25011734343.txt index ab5d66cc96f..1d66d5e47b2 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734343.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734343.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(CC(O)CO)C(=O)c1c(I)c(NC(=O)C(CO)CO)c(I)c(c1I)C(=O)N(C)CC(O)CO CH$IUPAC: InChI=1S/C20H28I3N3O9/c1-25(3-10(31)7-29)19(34)12-14(21)13(20(35)26(2)4-11(32)8-30)16(23)17(15(12)22)24-18(33)9(5-27)6-28/h9-11,27-32H,3-8H2,1-2H3,(H,24,33) CH$LINK: CAS 136949-58-1 CH$LINK: INCHIKEY YLPBXIKWXNRACS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734344.txt b/BAFG/MSBNK-BAFG-CSL25011734344.txt index 7e695c0ed59..571902c67d5 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734344.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734344.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(CC(O)CO)C(=O)c1c(I)c(NC(=O)C(CO)CO)c(I)c(c1I)C(=O)N(C)CC(O)CO CH$IUPAC: InChI=1S/C20H28I3N3O9/c1-25(3-10(31)7-29)19(34)12-14(21)13(20(35)26(2)4-11(32)8-30)16(23)17(15(12)22)24-18(33)9(5-27)6-28/h9-11,27-32H,3-8H2,1-2H3,(H,24,33) CH$LINK: CAS 136949-58-1 CH$LINK: INCHIKEY YLPBXIKWXNRACS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734345.txt b/BAFG/MSBNK-BAFG-CSL25011734345.txt index d9c98a5e9e4..5392e18d097 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734345.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734345.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(CC(O)CO)C(=O)c1c(I)c(NC(=O)C(CO)CO)c(I)c(c1I)C(=O)N(C)CC(O)CO CH$IUPAC: InChI=1S/C20H28I3N3O9/c1-25(3-10(31)7-29)19(34)12-14(21)13(20(35)26(2)4-11(32)8-30)16(23)17(15(12)22)24-18(33)9(5-27)6-28/h9-11,27-32H,3-8H2,1-2H3,(H,24,33) CH$LINK: CAS 136949-58-1 CH$LINK: INCHIKEY YLPBXIKWXNRACS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734346.txt b/BAFG/MSBNK-BAFG-CSL25011734346.txt index d6a8dc20acc..d88d53a70b0 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734346.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734346.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(CC(O)CO)C(=O)c1c(I)c(NC(=O)C(CO)CO)c(I)c(c1I)C(=O)N(C)CC(O)CO CH$IUPAC: InChI=1S/C20H28I3N3O9/c1-25(3-10(31)7-29)19(34)12-14(21)13(20(35)26(2)4-11(32)8-30)16(23)17(15(12)22)24-18(33)9(5-27)6-28/h9-11,27-32H,3-8H2,1-2H3,(H,24,33) CH$LINK: CAS 136949-58-1 CH$LINK: INCHIKEY YLPBXIKWXNRACS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734347.txt b/BAFG/MSBNK-BAFG-CSL25011734347.txt index 13fb91555b3..07d18e7862d 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734347.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734347.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(CC(O)CO)C(=O)c1c(I)c(NC(=O)C(CO)CO)c(I)c(c1I)C(=O)N(C)CC(O)CO CH$IUPAC: InChI=1S/C20H28I3N3O9/c1-25(3-10(31)7-29)19(34)12-14(21)13(20(35)26(2)4-11(32)8-30)16(23)17(15(12)22)24-18(33)9(5-27)6-28/h9-11,27-32H,3-8H2,1-2H3,(H,24,33) CH$LINK: CAS 136949-58-1 CH$LINK: INCHIKEY YLPBXIKWXNRACS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734348.txt b/BAFG/MSBNK-BAFG-CSL25011734348.txt index 31ff67fd5f8..38cdd6d4d82 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734348.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734348.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(CC(O)CO)C(=O)c1c(I)c(NC(=O)C(CO)CO)c(I)c(c1I)C(=O)N(C)CC(O)CO CH$IUPAC: InChI=1S/C20H28I3N3O9/c1-25(3-10(31)7-29)19(34)12-14(21)13(20(35)26(2)4-11(32)8-30)16(23)17(15(12)22)24-18(33)9(5-27)6-28/h9-11,27-32H,3-8H2,1-2H3,(H,24,33) CH$LINK: CAS 136949-58-1 CH$LINK: INCHIKEY YLPBXIKWXNRACS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734349.txt b/BAFG/MSBNK-BAFG-CSL25011734349.txt index a4cae494ced..55e9e13a163 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734349.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734349.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(CC(O)CO)C(=O)c1c(I)c(NC(=O)C(CO)CO)c(I)c(c1I)C(=O)N(C)CC(O)CO CH$IUPAC: InChI=1S/C20H28I3N3O9/c1-25(3-10(31)7-29)19(34)12-14(21)13(20(35)26(2)4-11(32)8-30)16(23)17(15(12)22)24-18(33)9(5-27)6-28/h9-11,27-32H,3-8H2,1-2H3,(H,24,33) CH$LINK: CAS 136949-58-1 CH$LINK: INCHIKEY YLPBXIKWXNRACS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734350.txt b/BAFG/MSBNK-BAFG-CSL25011734350.txt index e54d413a1d0..482d4acab1d 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734350.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734350.txt @@ -15,6 +15,7 @@ CH$SMILES: CN(CC(O)CO)C(=O)c1c(I)c(NC(=O)C(CO)CO)c(I)c(c1I)C(=O)N(C)CC(O)CO CH$IUPAC: InChI=1S/C20H28I3N3O9/c1-25(3-10(31)7-29)19(34)12-14(21)13(20(35)26(2)4-11(32)8-30)16(23)17(15(12)22)24-18(33)9(5-27)6-28/h9-11,27-32H,3-8H2,1-2H3,(H,24,33) CH$LINK: CAS 136949-58-1 CH$LINK: INCHIKEY YLPBXIKWXNRACS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734351.txt b/BAFG/MSBNK-BAFG-CSL25011734351.txt index 820e0357c92..6ed7e81597e 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734351.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734351.txt @@ -15,6 +15,7 @@ CH$SMILES: C(COCCOCCOCCO)O CH$IUPAC: InChI=1S/C8H18O5/c9-1-3-11-5-7-13-8-6-12-4-2-10/h9-10H,1-8H2 CH$LINK: CAS 112-60-7 CH$LINK: INCHIKEY UWHCKJMYHZGTIT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000254; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734352.txt b/BAFG/MSBNK-BAFG-CSL25011734352.txt index c19ea59902b..6e9b70af2d2 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734352.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734352.txt @@ -15,6 +15,7 @@ CH$SMILES: C(COCCOCCOCCO)O CH$IUPAC: InChI=1S/C8H18O5/c9-1-3-11-5-7-13-8-6-12-4-2-10/h9-10H,1-8H2 CH$LINK: CAS 112-60-7 CH$LINK: INCHIKEY UWHCKJMYHZGTIT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000254; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734353.txt b/BAFG/MSBNK-BAFG-CSL25011734353.txt index a505dd370b5..04f3c7e0004 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734353.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734353.txt @@ -15,6 +15,7 @@ CH$SMILES: C(COCCOCCOCCO)O CH$IUPAC: InChI=1S/C8H18O5/c9-1-3-11-5-7-13-8-6-12-4-2-10/h9-10H,1-8H2 CH$LINK: CAS 112-60-7 CH$LINK: INCHIKEY UWHCKJMYHZGTIT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000254; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734354.txt b/BAFG/MSBNK-BAFG-CSL25011734354.txt index b0215d92701..d3a63ace891 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734354.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734354.txt @@ -15,6 +15,7 @@ CH$SMILES: C(COCCOCCOCCO)O CH$IUPAC: InChI=1S/C8H18O5/c9-1-3-11-5-7-13-8-6-12-4-2-10/h9-10H,1-8H2 CH$LINK: CAS 112-60-7 CH$LINK: INCHIKEY UWHCKJMYHZGTIT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000254; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734355.txt b/BAFG/MSBNK-BAFG-CSL25011734355.txt index 885d94fbb49..88d76ca5eb2 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734355.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734355.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCCOCCOCCOCCOCCOCCO CH$IUPAC: InChI=1S/C22H46O6/c1-2-3-4-5-6-7-8-9-10-11-13-24-15-17-26-19-21-28-22-20-27-18-16-25-14-12-23/h23H,2-22H2,1H3 CH$LINK: CAS 3055-95-6 CH$LINK: INCHIKEY LAPRIVJANDLWOK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000254; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734356.txt b/BAFG/MSBNK-BAFG-CSL25011734356.txt index 953b96eba80..242d90b5d95 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734356.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734356.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCCOCCOCCOCCOCCOCCO CH$IUPAC: InChI=1S/C22H46O6/c1-2-3-4-5-6-7-8-9-10-11-13-24-15-17-26-19-21-28-22-20-27-18-16-25-14-12-23/h23H,2-22H2,1H3 CH$LINK: CAS 3055-95-6 CH$LINK: INCHIKEY LAPRIVJANDLWOK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000254; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734357.txt b/BAFG/MSBNK-BAFG-CSL25011734357.txt index 3f5afbc97d8..c0a40d40ab7 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734357.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734357.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCCOCCOCCOCCOCCOCCO CH$IUPAC: InChI=1S/C22H46O6/c1-2-3-4-5-6-7-8-9-10-11-13-24-15-17-26-19-21-28-22-20-27-18-16-25-14-12-23/h23H,2-22H2,1H3 CH$LINK: CAS 3055-95-6 CH$LINK: INCHIKEY LAPRIVJANDLWOK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000254; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734358.txt b/BAFG/MSBNK-BAFG-CSL25011734358.txt index 34d14003464..1e88e49188d 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734358.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734358.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCCOCCOCCOCCOCCOCCO CH$IUPAC: InChI=1S/C22H46O6/c1-2-3-4-5-6-7-8-9-10-11-13-24-15-17-26-19-21-28-22-20-27-18-16-25-14-12-23/h23H,2-22H2,1H3 CH$LINK: CAS 3055-95-6 CH$LINK: INCHIKEY LAPRIVJANDLWOK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000254; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734359.txt b/BAFG/MSBNK-BAFG-CSL25011734359.txt index 1ac29c8c7d2..96d0b26a0bf 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734359.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734359.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCCOCCOCCOCCOCCOCCO CH$IUPAC: InChI=1S/C22H46O6/c1-2-3-4-5-6-7-8-9-10-11-13-24-15-17-26-19-21-28-22-20-27-18-16-25-14-12-23/h23H,2-22H2,1H3 CH$LINK: CAS 3055-95-6 CH$LINK: INCHIKEY LAPRIVJANDLWOK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000254; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734360.txt b/BAFG/MSBNK-BAFG-CSL25011734360.txt index 2f76e50e2db..c30691f13ad 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734360.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734360.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCCOCCOCCOCCOCCOCCO CH$IUPAC: InChI=1S/C22H46O6/c1-2-3-4-5-6-7-8-9-10-11-13-24-15-17-26-19-21-28-22-20-27-18-16-25-14-12-23/h23H,2-22H2,1H3 CH$LINK: CAS 3055-95-6 CH$LINK: INCHIKEY LAPRIVJANDLWOK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000254; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734361.txt b/BAFG/MSBNK-BAFG-CSL25011734361.txt index a68550f3dee..c17ce5ec91a 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734361.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734361.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCCOCCOCCOCCOCCOCCO CH$IUPAC: InChI=1S/C22H46O6/c1-2-3-4-5-6-7-8-9-10-11-13-24-15-17-26-19-21-28-22-20-27-18-16-25-14-12-23/h23H,2-22H2,1H3 CH$LINK: CAS 3055-95-6 CH$LINK: INCHIKEY LAPRIVJANDLWOK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000254; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734362.txt b/BAFG/MSBNK-BAFG-CSL25011734362.txt index e8626b96e28..f994d989997 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734362.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734362.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=C(C=C1C2=CC(=C(C=C2)N)Cl)Cl)N CH$IUPAC: InChI=1S/C12H10Cl2N2/c13-9-5-7(1-3-11(9)15)8-2-4-12(16)10(14)6-8/h1-6H,15-16H2 CH$LINK: CAS 91-94-1 CH$LINK: INCHIKEY HUWXDEQWWKGHRV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734363.txt b/BAFG/MSBNK-BAFG-CSL25011734363.txt index 8adebdf28f4..12148fb2144 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734363.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734363.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=C(C=C1C2=CC(=C(C=C2)N)Cl)Cl)N CH$IUPAC: InChI=1S/C12H10Cl2N2/c13-9-5-7(1-3-11(9)15)8-2-4-12(16)10(14)6-8/h1-6H,15-16H2 CH$LINK: CAS 91-94-1 CH$LINK: INCHIKEY HUWXDEQWWKGHRV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734364.txt b/BAFG/MSBNK-BAFG-CSL25011734364.txt index 9eea3e69f06..036d44f1311 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734364.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734364.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=C(C=C1C2=CC(=C(C=C2)N)Cl)Cl)N CH$IUPAC: InChI=1S/C12H10Cl2N2/c13-9-5-7(1-3-11(9)15)8-2-4-12(16)10(14)6-8/h1-6H,15-16H2 CH$LINK: CAS 91-94-1 CH$LINK: INCHIKEY HUWXDEQWWKGHRV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734365.txt b/BAFG/MSBNK-BAFG-CSL25011734365.txt index 1e83c33b82c..4480c926335 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734365.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734365.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=C(C=C1C2=CC(=C(C=C2)N)Cl)Cl)N CH$IUPAC: InChI=1S/C12H10Cl2N2/c13-9-5-7(1-3-11(9)15)8-2-4-12(16)10(14)6-8/h1-6H,15-16H2 CH$LINK: CAS 91-94-1 CH$LINK: INCHIKEY HUWXDEQWWKGHRV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734366.txt b/BAFG/MSBNK-BAFG-CSL25011734366.txt index ea9acd432a8..3cb7c0d7cc1 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734366.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734366.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=C(C=C1C2=CC(=C(C=C2)N)Cl)Cl)N CH$IUPAC: InChI=1S/C12H10Cl2N2/c13-9-5-7(1-3-11(9)15)8-2-4-12(16)10(14)6-8/h1-6H,15-16H2 CH$LINK: CAS 91-94-1 CH$LINK: INCHIKEY HUWXDEQWWKGHRV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734367.txt b/BAFG/MSBNK-BAFG-CSL25011734367.txt index 81d6d820371..0aa4496a772 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734367.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734367.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=C(C=C1C2=CC(=C(C=C2)N)Cl)Cl)N CH$IUPAC: InChI=1S/C12H10Cl2N2/c13-9-5-7(1-3-11(9)15)8-2-4-12(16)10(14)6-8/h1-6H,15-16H2 CH$LINK: CAS 91-94-1 CH$LINK: INCHIKEY HUWXDEQWWKGHRV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734368.txt b/BAFG/MSBNK-BAFG-CSL25011734368.txt index 07254ad2633..da72c9552a1 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734368.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734368.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=C(C=C1C2=CC(=C(C=C2)N)Cl)Cl)N CH$IUPAC: InChI=1S/C12H10Cl2N2/c13-9-5-7(1-3-11(9)15)8-2-4-12(16)10(14)6-8/h1-6H,15-16H2 CH$LINK: CAS 91-94-1 CH$LINK: INCHIKEY HUWXDEQWWKGHRV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734369.txt b/BAFG/MSBNK-BAFG-CSL25011734369.txt index 20e047c5077..b8ff7932d9d 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734369.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734369.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=C(C=C1C2=CC(=C(C=C2)N)Cl)Cl)N CH$IUPAC: InChI=1S/C12H10Cl2N2/c13-9-5-7(1-3-11(9)15)8-2-4-12(16)10(14)6-8/h1-6H,15-16H2 CH$LINK: CAS 91-94-1 CH$LINK: INCHIKEY HUWXDEQWWKGHRV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734370.txt b/BAFG/MSBNK-BAFG-CSL25011734370.txt index fdb6a038e66..c7410724dea 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734370.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734370.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=C(C=C1C2=CC(=C(C=C2)N)Cl)Cl)N CH$IUPAC: InChI=1S/C12H10Cl2N2/c13-9-5-7(1-3-11(9)15)8-2-4-12(16)10(14)6-8/h1-6H,15-16H2 CH$LINK: CAS 91-94-1 CH$LINK: INCHIKEY HUWXDEQWWKGHRV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734371.txt b/BAFG/MSBNK-BAFG-CSL25011734371.txt index 179bdab8e01..a7b35f3b153 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734371.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734371.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=C(C=C1C2=CC(=C(C=C2)N)Cl)Cl)N CH$IUPAC: InChI=1S/C12H10Cl2N2/c13-9-5-7(1-3-11(9)15)8-2-4-12(16)10(14)6-8/h1-6H,15-16H2 CH$LINK: CAS 91-94-1 CH$LINK: INCHIKEY HUWXDEQWWKGHRV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734372.txt b/BAFG/MSBNK-BAFG-CSL25011734372.txt index 4dc9348f03f..7fcbc425ab3 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734372.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734372.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=C(C=C1C2=CC(=C(C=C2)N)Cl)Cl)N CH$IUPAC: InChI=1S/C12H10Cl2N2/c13-9-5-7(1-3-11(9)15)8-2-4-12(16)10(14)6-8/h1-6H,15-16H2 CH$LINK: CAS 91-94-1 CH$LINK: INCHIKEY HUWXDEQWWKGHRV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734373.txt b/BAFG/MSBNK-BAFG-CSL25011734373.txt index dc5679afb2c..1b9cec38ff0 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734373.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734373.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=C(C=C1C2=CC(=C(C=C2)N)Cl)Cl)N CH$IUPAC: InChI=1S/C12H10Cl2N2/c13-9-5-7(1-3-11(9)15)8-2-4-12(16)10(14)6-8/h1-6H,15-16H2 CH$LINK: CAS 91-94-1 CH$LINK: INCHIKEY HUWXDEQWWKGHRV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734374.txt b/BAFG/MSBNK-BAFG-CSL25011734374.txt index 0b3afa1c533..9c449b75f57 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734374.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734374.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=C(C=C1C2=CC(=C(C=C2)N)Cl)Cl)N CH$IUPAC: InChI=1S/C12H10Cl2N2/c13-9-5-7(1-3-11(9)15)8-2-4-12(16)10(14)6-8/h1-6H,15-16H2 CH$LINK: CAS 91-94-1 CH$LINK: INCHIKEY HUWXDEQWWKGHRV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734375.txt b/BAFG/MSBNK-BAFG-CSL25011734375.txt index 9dc95c5701a..fbc366e1891 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734375.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734375.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=C(C=C1C2=CC(=C(C=C2)N)Cl)Cl)N CH$IUPAC: InChI=1S/C12H10Cl2N2/c13-9-5-7(1-3-11(9)15)8-2-4-12(16)10(14)6-8/h1-6H,15-16H2 CH$LINK: CAS 91-94-1 CH$LINK: INCHIKEY HUWXDEQWWKGHRV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734376.txt b/BAFG/MSBNK-BAFG-CSL25011734376.txt index bf23f738433..df8b2f58a30 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734376.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734376.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=C(C=C1C2=CC(=C(C=C2)N)Cl)Cl)N CH$IUPAC: InChI=1S/C12H10Cl2N2/c13-9-5-7(1-3-11(9)15)8-2-4-12(16)10(14)6-8/h1-6H,15-16H2 CH$LINK: CAS 91-94-1 CH$LINK: INCHIKEY HUWXDEQWWKGHRV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734377.txt b/BAFG/MSBNK-BAFG-CSL25011734377.txt index e25c6e88e93..ad2bab5a1d0 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734377.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734377.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=C(C=C1C2=CC(=C(C=C2)N)Cl)Cl)N CH$IUPAC: InChI=1S/C12H10Cl2N2/c13-9-5-7(1-3-11(9)15)8-2-4-12(16)10(14)6-8/h1-6H,15-16H2 CH$LINK: CAS 91-94-1 CH$LINK: INCHIKEY HUWXDEQWWKGHRV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734378.txt b/BAFG/MSBNK-BAFG-CSL25011734378.txt index aaba92f7fc9..48cfcfd6375 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734378.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734378.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=C(C=C1CC2=CC(=C(C=C2)N)Cl)Cl)N CH$IUPAC: InChI=1S/C13H12Cl2N2/c14-10-6-8(1-3-12(10)16)5-9-2-4-13(17)11(15)7-9/h1-4,6-7H,5,16-17H2 CH$LINK: CAS 101-14-4 CH$LINK: INCHIKEY IBOFVQJTBBUKMU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734379.txt b/BAFG/MSBNK-BAFG-CSL25011734379.txt index c1f8dfa55af..70c35b7f0c3 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734379.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734379.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=C(C=C1CC2=CC(=C(C=C2)N)Cl)Cl)N CH$IUPAC: InChI=1S/C13H12Cl2N2/c14-10-6-8(1-3-12(10)16)5-9-2-4-13(17)11(15)7-9/h1-4,6-7H,5,16-17H2 CH$LINK: CAS 101-14-4 CH$LINK: INCHIKEY IBOFVQJTBBUKMU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734380.txt b/BAFG/MSBNK-BAFG-CSL25011734380.txt index ad5cb9b7189..a0492910a67 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734380.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734380.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=C(C=C1CC2=CC(=C(C=C2)N)Cl)Cl)N CH$IUPAC: InChI=1S/C13H12Cl2N2/c14-10-6-8(1-3-12(10)16)5-9-2-4-13(17)11(15)7-9/h1-4,6-7H,5,16-17H2 CH$LINK: CAS 101-14-4 CH$LINK: INCHIKEY IBOFVQJTBBUKMU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734381.txt b/BAFG/MSBNK-BAFG-CSL25011734381.txt index 3f908944251..ce19f9c5a29 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734381.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734381.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=C(C=C1CC2=CC(=C(C=C2)N)Cl)Cl)N CH$IUPAC: InChI=1S/C13H12Cl2N2/c14-10-6-8(1-3-12(10)16)5-9-2-4-13(17)11(15)7-9/h1-4,6-7H,5,16-17H2 CH$LINK: CAS 101-14-4 CH$LINK: INCHIKEY IBOFVQJTBBUKMU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734382.txt b/BAFG/MSBNK-BAFG-CSL25011734382.txt index a2bacb58a46..2403ce68baf 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734382.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734382.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=C(C=C1CC2=CC(=C(C=C2)N)Cl)Cl)N CH$IUPAC: InChI=1S/C13H12Cl2N2/c14-10-6-8(1-3-12(10)16)5-9-2-4-13(17)11(15)7-9/h1-4,6-7H,5,16-17H2 CH$LINK: CAS 101-14-4 CH$LINK: INCHIKEY IBOFVQJTBBUKMU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734383.txt b/BAFG/MSBNK-BAFG-CSL25011734383.txt index 99a82fb2efc..0d466ade5dd 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734383.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734383.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=C(C=C1CC2=CC(=C(C=C2)N)Cl)Cl)N CH$IUPAC: InChI=1S/C13H12Cl2N2/c14-10-6-8(1-3-12(10)16)5-9-2-4-13(17)11(15)7-9/h1-4,6-7H,5,16-17H2 CH$LINK: CAS 101-14-4 CH$LINK: INCHIKEY IBOFVQJTBBUKMU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734384.txt b/BAFG/MSBNK-BAFG-CSL25011734384.txt index 199c5c5d7df..c6dd2224900 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734384.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734384.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=C(C=C1CC2=CC(=C(C=C2)N)Cl)Cl)N CH$IUPAC: InChI=1S/C13H12Cl2N2/c14-10-6-8(1-3-12(10)16)5-9-2-4-13(17)11(15)7-9/h1-4,6-7H,5,16-17H2 CH$LINK: CAS 101-14-4 CH$LINK: INCHIKEY IBOFVQJTBBUKMU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734385.txt b/BAFG/MSBNK-BAFG-CSL25011734385.txt index 8d3e2d95809..37684506ac0 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734385.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734385.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=C(C=C1CC2=CC(=C(C=C2)N)Cl)Cl)N CH$IUPAC: InChI=1S/C13H12Cl2N2/c14-10-6-8(1-3-12(10)16)5-9-2-4-13(17)11(15)7-9/h1-4,6-7H,5,16-17H2 CH$LINK: CAS 101-14-4 CH$LINK: INCHIKEY IBOFVQJTBBUKMU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734386.txt b/BAFG/MSBNK-BAFG-CSL25011734386.txt index f529d41176a..f18f825ea21 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734386.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734386.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=C(C=C1CC2=CC(=C(C=C2)N)Cl)Cl)N CH$IUPAC: InChI=1S/C13H12Cl2N2/c14-10-6-8(1-3-12(10)16)5-9-2-4-13(17)11(15)7-9/h1-4,6-7H,5,16-17H2 CH$LINK: CAS 101-14-4 CH$LINK: INCHIKEY IBOFVQJTBBUKMU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734387.txt b/BAFG/MSBNK-BAFG-CSL25011734387.txt index 8f19c97db40..37fad2bcfac 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734387.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734387.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=C(C=C1CC2=CC(=C(C=C2)N)Cl)Cl)N CH$IUPAC: InChI=1S/C13H12Cl2N2/c14-10-6-8(1-3-12(10)16)5-9-2-4-13(17)11(15)7-9/h1-4,6-7H,5,16-17H2 CH$LINK: CAS 101-14-4 CH$LINK: INCHIKEY IBOFVQJTBBUKMU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734388.txt b/BAFG/MSBNK-BAFG-CSL25011734388.txt index deb55b7abcd..ea4f4fdea6d 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734388.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734388.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=C(C=C1CC2=CC(=C(C=C2)N)Cl)Cl)N CH$IUPAC: InChI=1S/C13H12Cl2N2/c14-10-6-8(1-3-12(10)16)5-9-2-4-13(17)11(15)7-9/h1-4,6-7H,5,16-17H2 CH$LINK: CAS 101-14-4 CH$LINK: INCHIKEY IBOFVQJTBBUKMU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734389.txt b/BAFG/MSBNK-BAFG-CSL25011734389.txt index 8e146ea8cac..8fc13310405 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734389.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734389.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=C(C=C1CC2=CC(=C(C=C2)N)Cl)Cl)N CH$IUPAC: InChI=1S/C13H12Cl2N2/c14-10-6-8(1-3-12(10)16)5-9-2-4-13(17)11(15)7-9/h1-4,6-7H,5,16-17H2 CH$LINK: CAS 101-14-4 CH$LINK: INCHIKEY IBOFVQJTBBUKMU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734390.txt b/BAFG/MSBNK-BAFG-CSL25011734390.txt index a73384b36d3..8de74fca941 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734390.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734390.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=C(C=C1CC2=CC(=C(C=C2)N)Cl)Cl)N CH$IUPAC: InChI=1S/C13H12Cl2N2/c14-10-6-8(1-3-12(10)16)5-9-2-4-13(17)11(15)7-9/h1-4,6-7H,5,16-17H2 CH$LINK: CAS 101-14-4 CH$LINK: INCHIKEY IBOFVQJTBBUKMU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734391.txt b/BAFG/MSBNK-BAFG-CSL25011734391.txt index 45cdb3d7763..8b6129e4fe7 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734391.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734391.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=C(C=C1CC2=CC(=C(C=C2)N)Cl)Cl)N CH$IUPAC: InChI=1S/C13H12Cl2N2/c14-10-6-8(1-3-12(10)16)5-9-2-4-13(17)11(15)7-9/h1-4,6-7H,5,16-17H2 CH$LINK: CAS 101-14-4 CH$LINK: INCHIKEY IBOFVQJTBBUKMU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734392.txt b/BAFG/MSBNK-BAFG-CSL25011734392.txt index 494822aae0b..10d2e63c280 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734392.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734392.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=C(C=C1CC2=CC(=C(C=C2)N)Cl)Cl)N CH$IUPAC: InChI=1S/C13H12Cl2N2/c14-10-6-8(1-3-12(10)16)5-9-2-4-13(17)11(15)7-9/h1-4,6-7H,5,16-17H2 CH$LINK: CAS 101-14-4 CH$LINK: INCHIKEY IBOFVQJTBBUKMU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734393.txt b/BAFG/MSBNK-BAFG-CSL25011734393.txt index ba84eec1706..4237babb82f 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734393.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734393.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=C(C=C1CC2=CC(=C(C=C2)N)Cl)Cl)N CH$IUPAC: InChI=1S/C13H12Cl2N2/c14-10-6-8(1-3-12(10)16)5-9-2-4-13(17)11(15)7-9/h1-4,6-7H,5,16-17H2 CH$LINK: CAS 101-14-4 CH$LINK: INCHIKEY IBOFVQJTBBUKMU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734394.txt b/BAFG/MSBNK-BAFG-CSL25011734394.txt index 7d7544a3450..997a38e95a0 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734394.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734394.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCCN(C)C CH$IUPAC: InChI=1S/C14H31N/c1-4-5-6-7-8-9-10-11-12-13-14-15(2)3/h4-14H2,1-3H3 CH$LINK: CAS 112-18-5 CH$LINK: INCHIKEY YWFWDNVOPHGWMX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734395.txt b/BAFG/MSBNK-BAFG-CSL25011734395.txt index a6ad3d26c1d..f54006c4177 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734395.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734395.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCCN(C)C CH$IUPAC: InChI=1S/C14H31N/c1-4-5-6-7-8-9-10-11-12-13-14-15(2)3/h4-14H2,1-3H3 CH$LINK: CAS 112-18-5 CH$LINK: INCHIKEY YWFWDNVOPHGWMX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734396.txt b/BAFG/MSBNK-BAFG-CSL25011734396.txt index 8db0b600383..bdd72cacdac 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734396.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734396.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCCN(C)C CH$IUPAC: InChI=1S/C14H31N/c1-4-5-6-7-8-9-10-11-12-13-14-15(2)3/h4-14H2,1-3H3 CH$LINK: CAS 112-18-5 CH$LINK: INCHIKEY YWFWDNVOPHGWMX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734397.txt b/BAFG/MSBNK-BAFG-CSL25011734397.txt index 159f5ad5f60..e8d351cb6bd 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734397.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734397.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCCN(C)C CH$IUPAC: InChI=1S/C14H31N/c1-4-5-6-7-8-9-10-11-12-13-14-15(2)3/h4-14H2,1-3H3 CH$LINK: CAS 112-18-5 CH$LINK: INCHIKEY YWFWDNVOPHGWMX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734398.txt b/BAFG/MSBNK-BAFG-CSL25011734398.txt index 610411cbb8e..71da15d1991 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734398.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734398.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCCN(C)C CH$IUPAC: InChI=1S/C14H31N/c1-4-5-6-7-8-9-10-11-12-13-14-15(2)3/h4-14H2,1-3H3 CH$LINK: CAS 112-18-5 CH$LINK: INCHIKEY YWFWDNVOPHGWMX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734399.txt b/BAFG/MSBNK-BAFG-CSL25011734399.txt index 7e7d4b34a09..a0953cfb6be 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734399.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734399.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCCN(C)C CH$IUPAC: InChI=1S/C14H31N/c1-4-5-6-7-8-9-10-11-12-13-14-15(2)3/h4-14H2,1-3H3 CH$LINK: CAS 112-18-5 CH$LINK: INCHIKEY YWFWDNVOPHGWMX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734400.txt b/BAFG/MSBNK-BAFG-CSL25011734400.txt index 77fefe47b6f..33d35d16d62 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734400.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734400.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCCN(C)C CH$IUPAC: InChI=1S/C14H31N/c1-4-5-6-7-8-9-10-11-12-13-14-15(2)3/h4-14H2,1-3H3 CH$LINK: CAS 112-18-5 CH$LINK: INCHIKEY YWFWDNVOPHGWMX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734401.txt b/BAFG/MSBNK-BAFG-CSL25011734401.txt index d975a645e65..bc3e118006e 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734401.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734401.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCCN(C)C CH$IUPAC: InChI=1S/C14H31N/c1-4-5-6-7-8-9-10-11-12-13-14-15(2)3/h4-14H2,1-3H3 CH$LINK: CAS 112-18-5 CH$LINK: INCHIKEY YWFWDNVOPHGWMX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734402.txt b/BAFG/MSBNK-BAFG-CSL25011734402.txt index 93327773b08..7a7547b711c 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734402.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734402.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCCN(C)C CH$IUPAC: InChI=1S/C14H31N/c1-4-5-6-7-8-9-10-11-12-13-14-15(2)3/h4-14H2,1-3H3 CH$LINK: CAS 112-18-5 CH$LINK: INCHIKEY YWFWDNVOPHGWMX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734403.txt b/BAFG/MSBNK-BAFG-CSL25011734403.txt index 936e851006f..b2ea0940144 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734403.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734403.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCCN(C)C CH$IUPAC: InChI=1S/C14H31N/c1-4-5-6-7-8-9-10-11-12-13-14-15(2)3/h4-14H2,1-3H3 CH$LINK: CAS 112-18-5 CH$LINK: INCHIKEY YWFWDNVOPHGWMX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734404.txt b/BAFG/MSBNK-BAFG-CSL25011734404.txt index 4bca323f25c..de6064785e9 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734404.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734404.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCCN(C)C CH$IUPAC: InChI=1S/C14H31N/c1-4-5-6-7-8-9-10-11-12-13-14-15(2)3/h4-14H2,1-3H3 CH$LINK: CAS 112-18-5 CH$LINK: INCHIKEY YWFWDNVOPHGWMX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734405.txt b/BAFG/MSBNK-BAFG-CSL25011734405.txt index a05a3ff91c1..3e8a54a469d 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734405.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734405.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCCN(C)C CH$IUPAC: InChI=1S/C14H31N/c1-4-5-6-7-8-9-10-11-12-13-14-15(2)3/h4-14H2,1-3H3 CH$LINK: CAS 112-18-5 CH$LINK: INCHIKEY YWFWDNVOPHGWMX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734406.txt b/BAFG/MSBNK-BAFG-CSL25011734406.txt index b5a4996c941..e981daf1b83 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734406.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734406.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCCN(C)C CH$IUPAC: InChI=1S/C14H31N/c1-4-5-6-7-8-9-10-11-12-13-14-15(2)3/h4-14H2,1-3H3 CH$LINK: CAS 112-18-5 CH$LINK: INCHIKEY YWFWDNVOPHGWMX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734407.txt b/BAFG/MSBNK-BAFG-CSL25011734407.txt index 0dd1f2fa79a..2eaf7232dbd 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734407.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734407.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCCN(C)C CH$IUPAC: InChI=1S/C14H31N/c1-4-5-6-7-8-9-10-11-12-13-14-15(2)3/h4-14H2,1-3H3 CH$LINK: CAS 112-18-5 CH$LINK: INCHIKEY YWFWDNVOPHGWMX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734408.txt b/BAFG/MSBNK-BAFG-CSL25011734408.txt index 9b2052474b1..8bc32fe65dc 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734408.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734408.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCCN(C)C CH$IUPAC: InChI=1S/C14H31N/c1-4-5-6-7-8-9-10-11-12-13-14-15(2)3/h4-14H2,1-3H3 CH$LINK: CAS 112-18-5 CH$LINK: INCHIKEY YWFWDNVOPHGWMX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734409.txt b/BAFG/MSBNK-BAFG-CSL25011734409.txt index a2d8fa935c9..83c2facb6cc 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734409.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734409.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCCCCN(C)C CH$IUPAC: InChI=1S/C14H31N/c1-4-5-6-7-8-9-10-11-12-13-14-15(2)3/h4-14H2,1-3H3 CH$LINK: CAS 112-18-5 CH$LINK: INCHIKEY YWFWDNVOPHGWMX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734410.txt b/BAFG/MSBNK-BAFG-CSL25011734410.txt index baca66ac89b..dfd6b4a8cae 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734410.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734410.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=C(C=CC(=C1)C2=CC(=C(C=C2)N)C)N CH$IUPAC: InChI=1S/C14H16N2/c1-9-7-11(3-5-13(9)15)12-4-6-14(16)10(2)8-12/h3-8H,15-16H2,1-2H3 CH$LINK: CAS 119-93-7 CH$LINK: INCHIKEY NUIURNJTPRWVAP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734411.txt b/BAFG/MSBNK-BAFG-CSL25011734411.txt index 3f149f4d740..b6be5d73a04 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734411.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734411.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=C(C=CC(=C1)C2=CC(=C(C=C2)N)C)N CH$IUPAC: InChI=1S/C14H16N2/c1-9-7-11(3-5-13(9)15)12-4-6-14(16)10(2)8-12/h3-8H,15-16H2,1-2H3 CH$LINK: CAS 119-93-7 CH$LINK: INCHIKEY NUIURNJTPRWVAP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734412.txt b/BAFG/MSBNK-BAFG-CSL25011734412.txt index 89e75f08b6e..f26a282fdad 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734412.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734412.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=C(C=CC(=C1)C2=CC(=C(C=C2)N)C)N CH$IUPAC: InChI=1S/C14H16N2/c1-9-7-11(3-5-13(9)15)12-4-6-14(16)10(2)8-12/h3-8H,15-16H2,1-2H3 CH$LINK: CAS 119-93-7 CH$LINK: INCHIKEY NUIURNJTPRWVAP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734413.txt b/BAFG/MSBNK-BAFG-CSL25011734413.txt index 2c2e387973f..bfe7c2047aa 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734413.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734413.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=C(C=CC(=C1)C2=CC(=C(C=C2)N)C)N CH$IUPAC: InChI=1S/C14H16N2/c1-9-7-11(3-5-13(9)15)12-4-6-14(16)10(2)8-12/h3-8H,15-16H2,1-2H3 CH$LINK: CAS 119-93-7 CH$LINK: INCHIKEY NUIURNJTPRWVAP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734414.txt b/BAFG/MSBNK-BAFG-CSL25011734414.txt index 441266b0a12..c2e4d93f898 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734414.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734414.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=C(C=CC(=C1)C2=CC(=C(C=C2)N)C)N CH$IUPAC: InChI=1S/C14H16N2/c1-9-7-11(3-5-13(9)15)12-4-6-14(16)10(2)8-12/h3-8H,15-16H2,1-2H3 CH$LINK: CAS 119-93-7 CH$LINK: INCHIKEY NUIURNJTPRWVAP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734415.txt b/BAFG/MSBNK-BAFG-CSL25011734415.txt index 62f3804eafe..64b8128ae0d 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734415.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734415.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=C(C=CC(=C1)C2=CC(=C(C=C2)N)C)N CH$IUPAC: InChI=1S/C14H16N2/c1-9-7-11(3-5-13(9)15)12-4-6-14(16)10(2)8-12/h3-8H,15-16H2,1-2H3 CH$LINK: CAS 119-93-7 CH$LINK: INCHIKEY NUIURNJTPRWVAP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734416.txt b/BAFG/MSBNK-BAFG-CSL25011734416.txt index b97d30a156f..32d355ca1bd 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734416.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734416.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=C(C=CC(=C1)C2=CC(=C(C=C2)N)C)N CH$IUPAC: InChI=1S/C14H16N2/c1-9-7-11(3-5-13(9)15)12-4-6-14(16)10(2)8-12/h3-8H,15-16H2,1-2H3 CH$LINK: CAS 119-93-7 CH$LINK: INCHIKEY NUIURNJTPRWVAP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734417.txt b/BAFG/MSBNK-BAFG-CSL25011734417.txt index b78194c9df3..48985b25ecd 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734417.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734417.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=C(C=CC(=C1)C2=CC(=C(C=C2)N)C)N CH$IUPAC: InChI=1S/C14H16N2/c1-9-7-11(3-5-13(9)15)12-4-6-14(16)10(2)8-12/h3-8H,15-16H2,1-2H3 CH$LINK: CAS 119-93-7 CH$LINK: INCHIKEY NUIURNJTPRWVAP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734418.txt b/BAFG/MSBNK-BAFG-CSL25011734418.txt index 2e1551a572e..c45e33b299a 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734418.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734418.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=C(C=CC(=C1)C2=CC(=C(C=C2)N)C)N CH$IUPAC: InChI=1S/C14H16N2/c1-9-7-11(3-5-13(9)15)12-4-6-14(16)10(2)8-12/h3-8H,15-16H2,1-2H3 CH$LINK: CAS 119-93-7 CH$LINK: INCHIKEY NUIURNJTPRWVAP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734419.txt b/BAFG/MSBNK-BAFG-CSL25011734419.txt index 5936b3218d3..5c07621d780 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734419.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734419.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=C(C=CC(=C1)C2=CC(=C(C=C2)N)C)N CH$IUPAC: InChI=1S/C14H16N2/c1-9-7-11(3-5-13(9)15)12-4-6-14(16)10(2)8-12/h3-8H,15-16H2,1-2H3 CH$LINK: CAS 119-93-7 CH$LINK: INCHIKEY NUIURNJTPRWVAP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734420.txt b/BAFG/MSBNK-BAFG-CSL25011734420.txt index fcce8dd472a..b50dd6b3053 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734420.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734420.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=C(C=CC(=C1)C2=CC(=C(C=C2)N)C)N CH$IUPAC: InChI=1S/C14H16N2/c1-9-7-11(3-5-13(9)15)12-4-6-14(16)10(2)8-12/h3-8H,15-16H2,1-2H3 CH$LINK: CAS 119-93-7 CH$LINK: INCHIKEY NUIURNJTPRWVAP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734421.txt b/BAFG/MSBNK-BAFG-CSL25011734421.txt index 816645a0d82..f39cc4cdb28 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734421.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734421.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=C(C=CC(=C1)C2=CC(=C(C=C2)N)C)N CH$IUPAC: InChI=1S/C14H16N2/c1-9-7-11(3-5-13(9)15)12-4-6-14(16)10(2)8-12/h3-8H,15-16H2,1-2H3 CH$LINK: CAS 119-93-7 CH$LINK: INCHIKEY NUIURNJTPRWVAP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734422.txt b/BAFG/MSBNK-BAFG-CSL25011734422.txt index 5c8f8416c77..2eb2b517154 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734422.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734422.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=C(C=CC(=C1)C2=CC(=C(C=C2)N)C)N CH$IUPAC: InChI=1S/C14H16N2/c1-9-7-11(3-5-13(9)15)12-4-6-14(16)10(2)8-12/h3-8H,15-16H2,1-2H3 CH$LINK: CAS 119-93-7 CH$LINK: INCHIKEY NUIURNJTPRWVAP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734423.txt b/BAFG/MSBNK-BAFG-CSL25011734423.txt index a3935630b80..9ad919dae3b 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734423.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734423.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=C(C=CC(=C1)C2=CC(=C(C=C2)N)C)N CH$IUPAC: InChI=1S/C14H16N2/c1-9-7-11(3-5-13(9)15)12-4-6-14(16)10(2)8-12/h3-8H,15-16H2,1-2H3 CH$LINK: CAS 119-93-7 CH$LINK: INCHIKEY NUIURNJTPRWVAP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734424.txt b/BAFG/MSBNK-BAFG-CSL25011734424.txt index 5a149b9341d..8bb4728cda1 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734424.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734424.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=C(C=CC(=C1)C2=CC(=C(C=C2)N)C)N CH$IUPAC: InChI=1S/C14H16N2/c1-9-7-11(3-5-13(9)15)12-4-6-14(16)10(2)8-12/h3-8H,15-16H2,1-2H3 CH$LINK: CAS 119-93-7 CH$LINK: INCHIKEY NUIURNJTPRWVAP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734425.txt b/BAFG/MSBNK-BAFG-CSL25011734425.txt index 0836dc476b5..717952d146e 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734425.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734425.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=C(C=CC(=C1)C2=CC(=C(C=C2)N)C)N CH$IUPAC: InChI=1S/C14H16N2/c1-9-7-11(3-5-13(9)15)12-4-6-14(16)10(2)8-12/h3-8H,15-16H2,1-2H3 CH$LINK: CAS 119-93-7 CH$LINK: INCHIKEY NUIURNJTPRWVAP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734426.txt b/BAFG/MSBNK-BAFG-CSL25011734426.txt index 9c50cadf399..8fc493aca25 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734426.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734426.txt @@ -14,6 +14,7 @@ CH$SMILES: CCOC1=CC=C(C=C1)N CH$IUPAC: InChI=1S/C8H11NO/c1-2-10-8-5-3-7(9)4-6-8/h3-6H,2,9H2,1H3 CH$LINK: CAS 156-43-4 CH$LINK: INCHIKEY IMPPGHMHELILKG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004670; Organic compounds; Benzenoids; Phenol ethers; Aminophenyl ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734427.txt b/BAFG/MSBNK-BAFG-CSL25011734427.txt index 121d44c6a67..9de781b1f7d 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734427.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734427.txt @@ -14,6 +14,7 @@ CH$SMILES: CCOC1=CC=C(C=C1)N CH$IUPAC: InChI=1S/C8H11NO/c1-2-10-8-5-3-7(9)4-6-8/h3-6H,2,9H2,1H3 CH$LINK: CAS 156-43-4 CH$LINK: INCHIKEY IMPPGHMHELILKG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004670; Organic compounds; Benzenoids; Phenol ethers; Aminophenyl ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734428.txt b/BAFG/MSBNK-BAFG-CSL25011734428.txt index 00e9d6e037f..974c2f60689 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734428.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734428.txt @@ -14,6 +14,7 @@ CH$SMILES: CCOC1=CC=C(C=C1)N CH$IUPAC: InChI=1S/C8H11NO/c1-2-10-8-5-3-7(9)4-6-8/h3-6H,2,9H2,1H3 CH$LINK: CAS 156-43-4 CH$LINK: INCHIKEY IMPPGHMHELILKG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004670; Organic compounds; Benzenoids; Phenol ethers; Aminophenyl ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734429.txt b/BAFG/MSBNK-BAFG-CSL25011734429.txt index 1b1fd9d86bb..3f7b7d96bce 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734429.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734429.txt @@ -14,6 +14,7 @@ CH$SMILES: CCOC1=CC=C(C=C1)N CH$IUPAC: InChI=1S/C8H11NO/c1-2-10-8-5-3-7(9)4-6-8/h3-6H,2,9H2,1H3 CH$LINK: CAS 156-43-4 CH$LINK: INCHIKEY IMPPGHMHELILKG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004670; Organic compounds; Benzenoids; Phenol ethers; Aminophenyl ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734430.txt b/BAFG/MSBNK-BAFG-CSL25011734430.txt index ea4d6922bd5..1cfb1b03dd7 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734430.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734430.txt @@ -14,6 +14,7 @@ CH$SMILES: CCOC1=CC=C(C=C1)N CH$IUPAC: InChI=1S/C8H11NO/c1-2-10-8-5-3-7(9)4-6-8/h3-6H,2,9H2,1H3 CH$LINK: CAS 156-43-4 CH$LINK: INCHIKEY IMPPGHMHELILKG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004670; Organic compounds; Benzenoids; Phenol ethers; Aminophenyl ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734431.txt b/BAFG/MSBNK-BAFG-CSL25011734431.txt index 7ddc00a2bb5..7df2705ae34 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734431.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734431.txt @@ -14,6 +14,7 @@ CH$SMILES: CCOC1=CC=C(C=C1)N CH$IUPAC: InChI=1S/C8H11NO/c1-2-10-8-5-3-7(9)4-6-8/h3-6H,2,9H2,1H3 CH$LINK: CAS 156-43-4 CH$LINK: INCHIKEY IMPPGHMHELILKG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004670; Organic compounds; Benzenoids; Phenol ethers; Aminophenyl ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734432.txt b/BAFG/MSBNK-BAFG-CSL25011734432.txt index 90b19f123ed..f7855f8eb25 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734432.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734432.txt @@ -14,6 +14,7 @@ CH$SMILES: CCOC1=CC=C(C=C1)N CH$IUPAC: InChI=1S/C8H11NO/c1-2-10-8-5-3-7(9)4-6-8/h3-6H,2,9H2,1H3 CH$LINK: CAS 156-43-4 CH$LINK: INCHIKEY IMPPGHMHELILKG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004670; Organic compounds; Benzenoids; Phenol ethers; Aminophenyl ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734433.txt b/BAFG/MSBNK-BAFG-CSL25011734433.txt index ebfb9e4eaf9..aad9a4db182 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734433.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734433.txt @@ -14,6 +14,7 @@ CH$SMILES: CCOC1=CC=C(C=C1)N CH$IUPAC: InChI=1S/C8H11NO/c1-2-10-8-5-3-7(9)4-6-8/h3-6H,2,9H2,1H3 CH$LINK: CAS 156-43-4 CH$LINK: INCHIKEY IMPPGHMHELILKG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004670; Organic compounds; Benzenoids; Phenol ethers; Aminophenyl ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734434.txt b/BAFG/MSBNK-BAFG-CSL25011734434.txt index 1807ee3b1d3..afb3ac7fa76 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734434.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734434.txt @@ -14,6 +14,7 @@ CH$SMILES: CCOC1=CC=C(C=C1)N CH$IUPAC: InChI=1S/C8H11NO/c1-2-10-8-5-3-7(9)4-6-8/h3-6H,2,9H2,1H3 CH$LINK: CAS 156-43-4 CH$LINK: INCHIKEY IMPPGHMHELILKG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004670; Organic compounds; Benzenoids; Phenol ethers; Aminophenyl ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734435.txt b/BAFG/MSBNK-BAFG-CSL25011734435.txt index eea573dab29..935efa6c6fe 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734435.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734435.txt @@ -14,6 +14,7 @@ CH$SMILES: CCOC1=CC=C(C=C1)N CH$IUPAC: InChI=1S/C8H11NO/c1-2-10-8-5-3-7(9)4-6-8/h3-6H,2,9H2,1H3 CH$LINK: CAS 156-43-4 CH$LINK: INCHIKEY IMPPGHMHELILKG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004670; Organic compounds; Benzenoids; Phenol ethers; Aminophenyl ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734436.txt b/BAFG/MSBNK-BAFG-CSL25011734436.txt index 8c41ee48ae2..8b3c504a84d 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734436.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734436.txt @@ -14,6 +14,7 @@ CH$SMILES: CCOC1=CC=C(C=C1)N CH$IUPAC: InChI=1S/C8H11NO/c1-2-10-8-5-3-7(9)4-6-8/h3-6H,2,9H2,1H3 CH$LINK: CAS 156-43-4 CH$LINK: INCHIKEY IMPPGHMHELILKG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004670; Organic compounds; Benzenoids; Phenol ethers; Aminophenyl ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734437.txt b/BAFG/MSBNK-BAFG-CSL25011734437.txt index ad7fcdd7699..5c86f5d4414 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734437.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734437.txt @@ -14,6 +14,7 @@ CH$SMILES: CCOC1=CC=C(C=C1)N CH$IUPAC: InChI=1S/C8H11NO/c1-2-10-8-5-3-7(9)4-6-8/h3-6H,2,9H2,1H3 CH$LINK: CAS 156-43-4 CH$LINK: INCHIKEY IMPPGHMHELILKG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004670; Organic compounds; Benzenoids; Phenol ethers; Aminophenyl ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734438.txt b/BAFG/MSBNK-BAFG-CSL25011734438.txt index a6b9aa9cf94..e8bdeab7f07 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734438.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734438.txt @@ -14,6 +14,7 @@ CH$SMILES: CCOC1=CC=C(C=C1)N CH$IUPAC: InChI=1S/C8H11NO/c1-2-10-8-5-3-7(9)4-6-8/h3-6H,2,9H2,1H3 CH$LINK: CAS 156-43-4 CH$LINK: INCHIKEY IMPPGHMHELILKG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004670; Organic compounds; Benzenoids; Phenol ethers; Aminophenyl ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734439.txt b/BAFG/MSBNK-BAFG-CSL25011734439.txt index f4499cab9d6..92ed3fe4269 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734439.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734439.txt @@ -14,6 +14,7 @@ CH$SMILES: CCOC1=CC=C(C=C1)N CH$IUPAC: InChI=1S/C8H11NO/c1-2-10-8-5-3-7(9)4-6-8/h3-6H,2,9H2,1H3 CH$LINK: CAS 156-43-4 CH$LINK: INCHIKEY IMPPGHMHELILKG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004670; Organic compounds; Benzenoids; Phenol ethers; Aminophenyl ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734440.txt b/BAFG/MSBNK-BAFG-CSL25011734440.txt index 0f4ac520ada..b8a043ae983 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734440.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734440.txt @@ -14,6 +14,7 @@ CH$SMILES: CCOC1=CC=C(C=C1)N CH$IUPAC: InChI=1S/C8H11NO/c1-2-10-8-5-3-7(9)4-6-8/h3-6H,2,9H2,1H3 CH$LINK: CAS 156-43-4 CH$LINK: INCHIKEY IMPPGHMHELILKG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004670; Organic compounds; Benzenoids; Phenol ethers; Aminophenyl ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734441.txt b/BAFG/MSBNK-BAFG-CSL25011734441.txt index 7b5dc46bfff..e12343190b8 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734441.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734441.txt @@ -14,6 +14,7 @@ CH$SMILES: CCOC1=CC=C(C=C1)N CH$IUPAC: InChI=1S/C8H11NO/c1-2-10-8-5-3-7(9)4-6-8/h3-6H,2,9H2,1H3 CH$LINK: CAS 156-43-4 CH$LINK: INCHIKEY IMPPGHMHELILKG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004670; Organic compounds; Benzenoids; Phenol ethers; Aminophenyl ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734442.txt b/BAFG/MSBNK-BAFG-CSL25011734442.txt index 5a3db5c2b68..9dd5be38d39 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734442.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734442.txt @@ -14,6 +14,7 @@ CH$SMILES: COC1=C(C=C(C=C1)N)N CH$IUPAC: InChI=1S/C7H10N2O/c1-10-7-3-2-5(8)4-6(7)9/h2-4H,8-9H2,1H3 CH$LINK: CAS 615-05-4 CH$LINK: INCHIKEY BAHPQISAXRFLCL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004670; Organic compounds; Benzenoids; Phenol ethers; Aminophenyl ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734443.txt b/BAFG/MSBNK-BAFG-CSL25011734443.txt index 447c376af2b..5063e42f3ce 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734443.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734443.txt @@ -14,6 +14,7 @@ CH$SMILES: COC1=C(C=C(C=C1)N)N CH$IUPAC: InChI=1S/C7H10N2O/c1-10-7-3-2-5(8)4-6(7)9/h2-4H,8-9H2,1H3 CH$LINK: CAS 615-05-4 CH$LINK: INCHIKEY BAHPQISAXRFLCL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004670; Organic compounds; Benzenoids; Phenol ethers; Aminophenyl ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734444.txt b/BAFG/MSBNK-BAFG-CSL25011734444.txt index ae66da004e7..02e9048bf97 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734444.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734444.txt @@ -14,6 +14,7 @@ CH$SMILES: COC1=C(C=C(C=C1)N)N CH$IUPAC: InChI=1S/C7H10N2O/c1-10-7-3-2-5(8)4-6(7)9/h2-4H,8-9H2,1H3 CH$LINK: CAS 615-05-4 CH$LINK: INCHIKEY BAHPQISAXRFLCL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004670; Organic compounds; Benzenoids; Phenol ethers; Aminophenyl ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734445.txt b/BAFG/MSBNK-BAFG-CSL25011734445.txt index 128a2872eef..a5a3ea0e066 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734445.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734445.txt @@ -14,6 +14,7 @@ CH$SMILES: COC1=C(C=C(C=C1)N)N CH$IUPAC: InChI=1S/C7H10N2O/c1-10-7-3-2-5(8)4-6(7)9/h2-4H,8-9H2,1H3 CH$LINK: CAS 615-05-4 CH$LINK: INCHIKEY BAHPQISAXRFLCL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004670; Organic compounds; Benzenoids; Phenol ethers; Aminophenyl ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734446.txt b/BAFG/MSBNK-BAFG-CSL25011734446.txt index 4db89c77df0..221bd118ee3 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734446.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734446.txt @@ -14,6 +14,7 @@ CH$SMILES: COC1=C(C=C(C=C1)N)N CH$IUPAC: InChI=1S/C7H10N2O/c1-10-7-3-2-5(8)4-6(7)9/h2-4H,8-9H2,1H3 CH$LINK: CAS 615-05-4 CH$LINK: INCHIKEY BAHPQISAXRFLCL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004670; Organic compounds; Benzenoids; Phenol ethers; Aminophenyl ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734447.txt b/BAFG/MSBNK-BAFG-CSL25011734447.txt index 58bca219ab5..c0595215f81 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734447.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734447.txt @@ -14,6 +14,7 @@ CH$SMILES: COC1=C(C=C(C=C1)N)N CH$IUPAC: InChI=1S/C7H10N2O/c1-10-7-3-2-5(8)4-6(7)9/h2-4H,8-9H2,1H3 CH$LINK: CAS 615-05-4 CH$LINK: INCHIKEY BAHPQISAXRFLCL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004670; Organic compounds; Benzenoids; Phenol ethers; Aminophenyl ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734448.txt b/BAFG/MSBNK-BAFG-CSL25011734448.txt index f72622ca31f..ac1bbba5118 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734448.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734448.txt @@ -14,6 +14,7 @@ CH$SMILES: COC1=C(C=C(C=C1)N)N CH$IUPAC: InChI=1S/C7H10N2O/c1-10-7-3-2-5(8)4-6(7)9/h2-4H,8-9H2,1H3 CH$LINK: CAS 615-05-4 CH$LINK: INCHIKEY BAHPQISAXRFLCL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004670; Organic compounds; Benzenoids; Phenol ethers; Aminophenyl ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734449.txt b/BAFG/MSBNK-BAFG-CSL25011734449.txt index 55a6f521064..4908a3521e9 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734449.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734449.txt @@ -14,6 +14,7 @@ CH$SMILES: COC1=C(C=C(C=C1)N)N CH$IUPAC: InChI=1S/C7H10N2O/c1-10-7-3-2-5(8)4-6(7)9/h2-4H,8-9H2,1H3 CH$LINK: CAS 615-05-4 CH$LINK: INCHIKEY BAHPQISAXRFLCL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004670; Organic compounds; Benzenoids; Phenol ethers; Aminophenyl ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734450.txt b/BAFG/MSBNK-BAFG-CSL25011734450.txt index 569366e792a..86deb510e48 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734450.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734450.txt @@ -14,6 +14,7 @@ CH$SMILES: COC1=C(C=C(C=C1)N)N CH$IUPAC: InChI=1S/C7H10N2O/c1-10-7-3-2-5(8)4-6(7)9/h2-4H,8-9H2,1H3 CH$LINK: CAS 615-05-4 CH$LINK: INCHIKEY BAHPQISAXRFLCL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004670; Organic compounds; Benzenoids; Phenol ethers; Aminophenyl ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734451.txt b/BAFG/MSBNK-BAFG-CSL25011734451.txt index 1357f678b16..6a64f5a970d 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734451.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734451.txt @@ -14,6 +14,7 @@ CH$SMILES: COC1=C(C=C(C=C1)N)N CH$IUPAC: InChI=1S/C7H10N2O/c1-10-7-3-2-5(8)4-6(7)9/h2-4H,8-9H2,1H3 CH$LINK: CAS 615-05-4 CH$LINK: INCHIKEY BAHPQISAXRFLCL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004670; Organic compounds; Benzenoids; Phenol ethers; Aminophenyl ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734452.txt b/BAFG/MSBNK-BAFG-CSL25011734452.txt index 3c07e286645..553566e52ac 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734452.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734452.txt @@ -14,6 +14,7 @@ CH$SMILES: COC1=C(C=C(C=C1)N)N CH$IUPAC: InChI=1S/C7H10N2O/c1-10-7-3-2-5(8)4-6(7)9/h2-4H,8-9H2,1H3 CH$LINK: CAS 615-05-4 CH$LINK: INCHIKEY BAHPQISAXRFLCL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004670; Organic compounds; Benzenoids; Phenol ethers; Aminophenyl ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734453.txt b/BAFG/MSBNK-BAFG-CSL25011734453.txt index 9b05b1f932e..16527b136a0 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734453.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734453.txt @@ -14,6 +14,7 @@ CH$SMILES: COC1=C(C=C(C=C1)N)N CH$IUPAC: InChI=1S/C7H10N2O/c1-10-7-3-2-5(8)4-6(7)9/h2-4H,8-9H2,1H3 CH$LINK: CAS 615-05-4 CH$LINK: INCHIKEY BAHPQISAXRFLCL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004670; Organic compounds; Benzenoids; Phenol ethers; Aminophenyl ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734454.txt b/BAFG/MSBNK-BAFG-CSL25011734454.txt index 0d1c55ba99e..13c101f7edc 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734454.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734454.txt @@ -14,6 +14,7 @@ CH$SMILES: COC1=C(C=C(C=C1)N)N CH$IUPAC: InChI=1S/C7H10N2O/c1-10-7-3-2-5(8)4-6(7)9/h2-4H,8-9H2,1H3 CH$LINK: CAS 615-05-4 CH$LINK: INCHIKEY BAHPQISAXRFLCL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004670; Organic compounds; Benzenoids; Phenol ethers; Aminophenyl ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734455.txt b/BAFG/MSBNK-BAFG-CSL25011734455.txt index c0b59155dff..68ed84e032d 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734455.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734455.txt @@ -14,6 +14,7 @@ CH$SMILES: COC1=C(C=C(C=C1)N)N CH$IUPAC: InChI=1S/C7H10N2O/c1-10-7-3-2-5(8)4-6(7)9/h2-4H,8-9H2,1H3 CH$LINK: CAS 615-05-4 CH$LINK: INCHIKEY BAHPQISAXRFLCL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004670; Organic compounds; Benzenoids; Phenol ethers; Aminophenyl ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734456.txt b/BAFG/MSBNK-BAFG-CSL25011734456.txt index 98c07751099..57e4076a5fc 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734456.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734456.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)N=NC2=C(C=CC3=CC=CC=C32)O CH$IUPAC: InChI=1S/C16H12N2O/c19-15-11-10-12-6-4-5-9-14(12)16(15)18-17-13-7-2-1-3-8-13/h1-11,19H CH$LINK: CAS 842-07-9 CH$LINK: INCHIKEY MRQIXHXHHPWVIL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002441; Organic compounds; Benzenoids; Naphthalenes; Naphthols and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734457.txt b/BAFG/MSBNK-BAFG-CSL25011734457.txt index 8b83b8a57e2..6d9674432b0 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734457.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734457.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)N=NC2=C(C=CC3=CC=CC=C32)O CH$IUPAC: InChI=1S/C16H12N2O/c19-15-11-10-12-6-4-5-9-14(12)16(15)18-17-13-7-2-1-3-8-13/h1-11,19H CH$LINK: CAS 842-07-9 CH$LINK: INCHIKEY MRQIXHXHHPWVIL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002441; Organic compounds; Benzenoids; Naphthalenes; Naphthols and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734458.txt b/BAFG/MSBNK-BAFG-CSL25011734458.txt index 51a1287c1a8..9357c8dad60 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734458.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734458.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)N=NC2=C(C=CC3=CC=CC=C32)O CH$IUPAC: InChI=1S/C16H12N2O/c19-15-11-10-12-6-4-5-9-14(12)16(15)18-17-13-7-2-1-3-8-13/h1-11,19H CH$LINK: CAS 842-07-9 CH$LINK: INCHIKEY MRQIXHXHHPWVIL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002441; Organic compounds; Benzenoids; Naphthalenes; Naphthols and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734459.txt b/BAFG/MSBNK-BAFG-CSL25011734459.txt index 6b8a6332c8f..bd5a5647018 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734459.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734459.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)N=NC2=C(C=CC3=CC=CC=C32)O CH$IUPAC: InChI=1S/C16H12N2O/c19-15-11-10-12-6-4-5-9-14(12)16(15)18-17-13-7-2-1-3-8-13/h1-11,19H CH$LINK: CAS 842-07-9 CH$LINK: INCHIKEY MRQIXHXHHPWVIL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002441; Organic compounds; Benzenoids; Naphthalenes; Naphthols and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734460.txt b/BAFG/MSBNK-BAFG-CSL25011734460.txt index d9366f263ac..66987ecdbcd 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734460.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734460.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)N=NC2=C(C=CC3=CC=CC=C32)O CH$IUPAC: InChI=1S/C16H12N2O/c19-15-11-10-12-6-4-5-9-14(12)16(15)18-17-13-7-2-1-3-8-13/h1-11,19H CH$LINK: CAS 842-07-9 CH$LINK: INCHIKEY MRQIXHXHHPWVIL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002441; Organic compounds; Benzenoids; Naphthalenes; Naphthols and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734461.txt b/BAFG/MSBNK-BAFG-CSL25011734461.txt index a7f48e0eb7d..83d0b1f91f0 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734461.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734461.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)N=NC2=C(C=CC3=CC=CC=C32)O CH$IUPAC: InChI=1S/C16H12N2O/c19-15-11-10-12-6-4-5-9-14(12)16(15)18-17-13-7-2-1-3-8-13/h1-11,19H CH$LINK: CAS 842-07-9 CH$LINK: INCHIKEY MRQIXHXHHPWVIL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002441; Organic compounds; Benzenoids; Naphthalenes; Naphthols and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734462.txt b/BAFG/MSBNK-BAFG-CSL25011734462.txt index cfe9e98062d..db769395d3d 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734462.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734462.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)N=NC2=C(C=CC3=CC=CC=C32)O CH$IUPAC: InChI=1S/C16H12N2O/c19-15-11-10-12-6-4-5-9-14(12)16(15)18-17-13-7-2-1-3-8-13/h1-11,19H CH$LINK: CAS 842-07-9 CH$LINK: INCHIKEY MRQIXHXHHPWVIL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002441; Organic compounds; Benzenoids; Naphthalenes; Naphthols and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734463.txt b/BAFG/MSBNK-BAFG-CSL25011734463.txt index eb38534781a..eac7ec2ca81 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734463.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734463.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)N=NC2=C(C=CC3=CC=CC=C32)O CH$IUPAC: InChI=1S/C16H12N2O/c19-15-11-10-12-6-4-5-9-14(12)16(15)18-17-13-7-2-1-3-8-13/h1-11,19H CH$LINK: CAS 842-07-9 CH$LINK: INCHIKEY MRQIXHXHHPWVIL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002441; Organic compounds; Benzenoids; Naphthalenes; Naphthols and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734464.txt b/BAFG/MSBNK-BAFG-CSL25011734464.txt index 92ce5d1753d..4abfd7b7a78 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734464.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734464.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)N=NC2=C(C=CC3=CC=CC=C32)O CH$IUPAC: InChI=1S/C16H12N2O/c19-15-11-10-12-6-4-5-9-14(12)16(15)18-17-13-7-2-1-3-8-13/h1-11,19H CH$LINK: CAS 842-07-9 CH$LINK: INCHIKEY MRQIXHXHHPWVIL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002441; Organic compounds; Benzenoids; Naphthalenes; Naphthols and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734465.txt b/BAFG/MSBNK-BAFG-CSL25011734465.txt index 0a42d7bf823..8ec0769b46d 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734465.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734465.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)N=NC2=C(C=CC3=CC=CC=C32)O CH$IUPAC: InChI=1S/C16H12N2O/c19-15-11-10-12-6-4-5-9-14(12)16(15)18-17-13-7-2-1-3-8-13/h1-11,19H CH$LINK: CAS 842-07-9 CH$LINK: INCHIKEY MRQIXHXHHPWVIL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002441; Organic compounds; Benzenoids; Naphthalenes; Naphthols and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734466.txt b/BAFG/MSBNK-BAFG-CSL25011734466.txt index 8b19fec3100..4bf52f56a07 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734466.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734466.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)N=NC2=C(C=CC3=CC=CC=C32)O CH$IUPAC: InChI=1S/C16H12N2O/c19-15-11-10-12-6-4-5-9-14(12)16(15)18-17-13-7-2-1-3-8-13/h1-11,19H CH$LINK: CAS 842-07-9 CH$LINK: INCHIKEY MRQIXHXHHPWVIL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002441; Organic compounds; Benzenoids; Naphthalenes; Naphthols and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734467.txt b/BAFG/MSBNK-BAFG-CSL25011734467.txt index 8c09457bdc3..1c9708062d0 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734467.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734467.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)N=NC2=C(C=CC3=CC=CC=C32)O CH$IUPAC: InChI=1S/C16H12N2O/c19-15-11-10-12-6-4-5-9-14(12)16(15)18-17-13-7-2-1-3-8-13/h1-11,19H CH$LINK: CAS 842-07-9 CH$LINK: INCHIKEY MRQIXHXHHPWVIL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002441; Organic compounds; Benzenoids; Naphthalenes; Naphthols and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734468.txt b/BAFG/MSBNK-BAFG-CSL25011734468.txt index 364d71b55c4..044270ff967 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734468.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734468.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)N=NC2=C(C=CC3=CC=CC=C32)O CH$IUPAC: InChI=1S/C16H12N2O/c19-15-11-10-12-6-4-5-9-14(12)16(15)18-17-13-7-2-1-3-8-13/h1-11,19H CH$LINK: CAS 842-07-9 CH$LINK: INCHIKEY MRQIXHXHHPWVIL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002441; Organic compounds; Benzenoids; Naphthalenes; Naphthols and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734469.txt b/BAFG/MSBNK-BAFG-CSL25011734469.txt index 5355cb75959..42937762360 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734469.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734469.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)N=NC2=C(C=CC3=CC=CC=C32)O CH$IUPAC: InChI=1S/C16H12N2O/c19-15-11-10-12-6-4-5-9-14(12)16(15)18-17-13-7-2-1-3-8-13/h1-11,19H CH$LINK: CAS 842-07-9 CH$LINK: INCHIKEY MRQIXHXHHPWVIL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002441; Organic compounds; Benzenoids; Naphthalenes; Naphthols and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734470.txt b/BAFG/MSBNK-BAFG-CSL25011734470.txt index 697b6544e35..bf1c2ae6463 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734470.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734470.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)N=NC2=C(C=CC3=CC=CC=C32)O CH$IUPAC: InChI=1S/C16H12N2O/c19-15-11-10-12-6-4-5-9-14(12)16(15)18-17-13-7-2-1-3-8-13/h1-11,19H CH$LINK: CAS 842-07-9 CH$LINK: INCHIKEY MRQIXHXHHPWVIL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002441; Organic compounds; Benzenoids; Naphthalenes; Naphthols and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734471.txt b/BAFG/MSBNK-BAFG-CSL25011734471.txt index ce28e635315..952348a47a0 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734471.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734471.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)N=NC2=C(C=CC3=CC=CC=C32)O CH$IUPAC: InChI=1S/C16H12N2O/c19-15-11-10-12-6-4-5-9-14(12)16(15)18-17-13-7-2-1-3-8-13/h1-11,19H CH$LINK: CAS 842-07-9 CH$LINK: INCHIKEY MRQIXHXHHPWVIL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002441; Organic compounds; Benzenoids; Naphthalenes; Naphthols and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734472.txt b/BAFG/MSBNK-BAFG-CSL25011734472.txt index 8a64a319eba..721f1646183 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734472.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734472.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=C(C=C1N(CCO)CCO)Cl)N=NC2=C(C=C(C=C2Cl)[N+](=O)[O-])Cl CH$IUPAC: InChI=1S/C16H15Cl3N4O4/c17-12-7-10(22(3-5-24)4-6-25)1-2-15(12)20-21-16-13(18)8-11(23(26)27)9-14(16)19/h1-2,7-9,24-25H,3-6H2 CH$LINK: CAS 23355-64-8 CH$LINK: INCHIKEY HXXLWTPFYWMBSC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003370; Organic compounds; Organoheterocyclic compounds; Azobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734473.txt b/BAFG/MSBNK-BAFG-CSL25011734473.txt index dbd57d56c53..40efdcc48f2 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734473.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734473.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=C(C=C1N(CCO)CCO)Cl)N=NC2=C(C=C(C=C2Cl)[N+](=O)[O-])Cl CH$IUPAC: InChI=1S/C16H15Cl3N4O4/c17-12-7-10(22(3-5-24)4-6-25)1-2-15(12)20-21-16-13(18)8-11(23(26)27)9-14(16)19/h1-2,7-9,24-25H,3-6H2 CH$LINK: CAS 23355-64-8 CH$LINK: INCHIKEY HXXLWTPFYWMBSC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003370; Organic compounds; Organoheterocyclic compounds; Azobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734474.txt b/BAFG/MSBNK-BAFG-CSL25011734474.txt index 7d95a92186f..72f4f9b9a70 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734474.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734474.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=C(C=C1N(CCO)CCO)Cl)N=NC2=C(C=C(C=C2Cl)[N+](=O)[O-])Cl CH$IUPAC: InChI=1S/C16H15Cl3N4O4/c17-12-7-10(22(3-5-24)4-6-25)1-2-15(12)20-21-16-13(18)8-11(23(26)27)9-14(16)19/h1-2,7-9,24-25H,3-6H2 CH$LINK: CAS 23355-64-8 CH$LINK: INCHIKEY HXXLWTPFYWMBSC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003370; Organic compounds; Organoheterocyclic compounds; Azobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734475.txt b/BAFG/MSBNK-BAFG-CSL25011734475.txt index 0ddf7c07c88..3987bdfd024 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734475.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734475.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=C(C=C1N(CCO)CCO)Cl)N=NC2=C(C=C(C=C2Cl)[N+](=O)[O-])Cl CH$IUPAC: InChI=1S/C16H15Cl3N4O4/c17-12-7-10(22(3-5-24)4-6-25)1-2-15(12)20-21-16-13(18)8-11(23(26)27)9-14(16)19/h1-2,7-9,24-25H,3-6H2 CH$LINK: CAS 23355-64-8 CH$LINK: INCHIKEY HXXLWTPFYWMBSC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003370; Organic compounds; Organoheterocyclic compounds; Azobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734476.txt b/BAFG/MSBNK-BAFG-CSL25011734476.txt index f78b31fd767..f5f89e95223 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734476.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734476.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=C(C=C1N(CCO)CCO)Cl)N=NC2=C(C=C(C=C2Cl)[N+](=O)[O-])Cl CH$IUPAC: InChI=1S/C16H15Cl3N4O4/c17-12-7-10(22(3-5-24)4-6-25)1-2-15(12)20-21-16-13(18)8-11(23(26)27)9-14(16)19/h1-2,7-9,24-25H,3-6H2 CH$LINK: CAS 23355-64-8 CH$LINK: INCHIKEY HXXLWTPFYWMBSC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003370; Organic compounds; Organoheterocyclic compounds; Azobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734477.txt b/BAFG/MSBNK-BAFG-CSL25011734477.txt index 4b9af1dbcce..bf660145d79 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734477.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734477.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=C(C=C1N(CCO)CCO)Cl)N=NC2=C(C=C(C=C2Cl)[N+](=O)[O-])Cl CH$IUPAC: InChI=1S/C16H15Cl3N4O4/c17-12-7-10(22(3-5-24)4-6-25)1-2-15(12)20-21-16-13(18)8-11(23(26)27)9-14(16)19/h1-2,7-9,24-25H,3-6H2 CH$LINK: CAS 23355-64-8 CH$LINK: INCHIKEY HXXLWTPFYWMBSC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003370; Organic compounds; Organoheterocyclic compounds; Azobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734478.txt b/BAFG/MSBNK-BAFG-CSL25011734478.txt index dc90cd4bee5..a1b52c58f4c 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734478.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734478.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=C(C=C1N(CCO)CCO)Cl)N=NC2=C(C=C(C=C2Cl)[N+](=O)[O-])Cl CH$IUPAC: InChI=1S/C16H15Cl3N4O4/c17-12-7-10(22(3-5-24)4-6-25)1-2-15(12)20-21-16-13(18)8-11(23(26)27)9-14(16)19/h1-2,7-9,24-25H,3-6H2 CH$LINK: CAS 23355-64-8 CH$LINK: INCHIKEY HXXLWTPFYWMBSC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003370; Organic compounds; Organoheterocyclic compounds; Azobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734479.txt b/BAFG/MSBNK-BAFG-CSL25011734479.txt index 825c07434bc..75014265ea6 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734479.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734479.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=C(C=C1N(CCO)CCO)Cl)N=NC2=C(C=C(C=C2Cl)[N+](=O)[O-])Cl CH$IUPAC: InChI=1S/C16H15Cl3N4O4/c17-12-7-10(22(3-5-24)4-6-25)1-2-15(12)20-21-16-13(18)8-11(23(26)27)9-14(16)19/h1-2,7-9,24-25H,3-6H2 CH$LINK: CAS 23355-64-8 CH$LINK: INCHIKEY HXXLWTPFYWMBSC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003370; Organic compounds; Organoheterocyclic compounds; Azobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734480.txt b/BAFG/MSBNK-BAFG-CSL25011734480.txt index ad7bd359de3..de96c476af4 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734480.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734480.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=C(C=C1N(CCO)CCO)Cl)N=NC2=C(C=C(C=C2Cl)[N+](=O)[O-])Cl CH$IUPAC: InChI=1S/C16H15Cl3N4O4/c17-12-7-10(22(3-5-24)4-6-25)1-2-15(12)20-21-16-13(18)8-11(23(26)27)9-14(16)19/h1-2,7-9,24-25H,3-6H2 CH$LINK: CAS 23355-64-8 CH$LINK: INCHIKEY HXXLWTPFYWMBSC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003370; Organic compounds; Organoheterocyclic compounds; Azobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734481.txt b/BAFG/MSBNK-BAFG-CSL25011734481.txt index f8d86dcfe16..d616daaaa97 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734481.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734481.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=C(C=C1N(CCO)CCO)Cl)N=NC2=C(C=C(C=C2Cl)[N+](=O)[O-])Cl CH$IUPAC: InChI=1S/C16H15Cl3N4O4/c17-12-7-10(22(3-5-24)4-6-25)1-2-15(12)20-21-16-13(18)8-11(23(26)27)9-14(16)19/h1-2,7-9,24-25H,3-6H2 CH$LINK: CAS 23355-64-8 CH$LINK: INCHIKEY HXXLWTPFYWMBSC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003370; Organic compounds; Organoheterocyclic compounds; Azobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734482.txt b/BAFG/MSBNK-BAFG-CSL25011734482.txt index 5a15cb0c0f7..b5623c90d02 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734482.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734482.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=C(C=C1N(CCO)CCO)Cl)N=NC2=C(C=C(C=C2Cl)[N+](=O)[O-])Cl CH$IUPAC: InChI=1S/C16H15Cl3N4O4/c17-12-7-10(22(3-5-24)4-6-25)1-2-15(12)20-21-16-13(18)8-11(23(26)27)9-14(16)19/h1-2,7-9,24-25H,3-6H2 CH$LINK: CAS 23355-64-8 CH$LINK: INCHIKEY HXXLWTPFYWMBSC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003370; Organic compounds; Organoheterocyclic compounds; Azobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734483.txt b/BAFG/MSBNK-BAFG-CSL25011734483.txt index 41d007b430b..726b26bd851 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734483.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734483.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=C(C=C1N(CCO)CCO)Cl)N=NC2=C(C=C(C=C2Cl)[N+](=O)[O-])Cl CH$IUPAC: InChI=1S/C16H15Cl3N4O4/c17-12-7-10(22(3-5-24)4-6-25)1-2-15(12)20-21-16-13(18)8-11(23(26)27)9-14(16)19/h1-2,7-9,24-25H,3-6H2 CH$LINK: CAS 23355-64-8 CH$LINK: INCHIKEY HXXLWTPFYWMBSC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003370; Organic compounds; Organoheterocyclic compounds; Azobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734484.txt b/BAFG/MSBNK-BAFG-CSL25011734484.txt index 9c53ff79d61..49e0aabb6f1 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734484.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734484.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=C(C=C1N(CCO)CCO)Cl)N=NC2=C(C=C(C=C2Cl)[N+](=O)[O-])Cl CH$IUPAC: InChI=1S/C16H15Cl3N4O4/c17-12-7-10(22(3-5-24)4-6-25)1-2-15(12)20-21-16-13(18)8-11(23(26)27)9-14(16)19/h1-2,7-9,24-25H,3-6H2 CH$LINK: CAS 23355-64-8 CH$LINK: INCHIKEY HXXLWTPFYWMBSC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003370; Organic compounds; Organoheterocyclic compounds; Azobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734485.txt b/BAFG/MSBNK-BAFG-CSL25011734485.txt index 5ed27d16a89..1aefe07f762 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734485.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734485.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=C(C=C1N(CCO)CCO)Cl)N=NC2=C(C=C(C=C2Cl)[N+](=O)[O-])Cl CH$IUPAC: InChI=1S/C16H15Cl3N4O4/c17-12-7-10(22(3-5-24)4-6-25)1-2-15(12)20-21-16-13(18)8-11(23(26)27)9-14(16)19/h1-2,7-9,24-25H,3-6H2 CH$LINK: CAS 23355-64-8 CH$LINK: INCHIKEY HXXLWTPFYWMBSC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003370; Organic compounds; Organoheterocyclic compounds; Azobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734486.txt b/BAFG/MSBNK-BAFG-CSL25011734486.txt index dcd8962e4df..22af11ce157 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734486.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734486.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=C(C=C1N(CCO)CCO)Cl)N=NC2=C(C=C(C=C2Cl)[N+](=O)[O-])Cl CH$IUPAC: InChI=1S/C16H15Cl3N4O4/c17-12-7-10(22(3-5-24)4-6-25)1-2-15(12)20-21-16-13(18)8-11(23(26)27)9-14(16)19/h1-2,7-9,24-25H,3-6H2 CH$LINK: CAS 23355-64-8 CH$LINK: INCHIKEY HXXLWTPFYWMBSC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003370; Organic compounds; Organoheterocyclic compounds; Azobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734487.txt b/BAFG/MSBNK-BAFG-CSL25011734487.txt index 78f69e54a54..6b83c544e20 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734487.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734487.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=C(C=C1N(CCO)CCO)Cl)N=NC2=C(C=C(C=C2Cl)[N+](=O)[O-])Cl CH$IUPAC: InChI=1S/C16H15Cl3N4O4/c17-12-7-10(22(3-5-24)4-6-25)1-2-15(12)20-21-16-13(18)8-11(23(26)27)9-14(16)19/h1-2,7-9,24-25H,3-6H2 CH$LINK: CAS 23355-64-8 CH$LINK: INCHIKEY HXXLWTPFYWMBSC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003370; Organic compounds; Organoheterocyclic compounds; Azobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734488.txt b/BAFG/MSBNK-BAFG-CSL25011734488.txt index 699d070d012..6d3044e0147 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734488.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734488.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=CC(=C(C=C1)O)N=NC2=CC=C(C=C2)NC(=O)C CH$IUPAC: InChI=1S/C15H15N3O2/c1-10-3-8-15(20)14(9-10)18-17-13-6-4-12(5-7-13)16-11(2)19/h3-9,20H,1-2H3,(H,16,19) CH$LINK: CAS 2832-40-8 CH$LINK: INCHIKEY PXOZAFXVEWKXED-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003370; Organic compounds; Organoheterocyclic compounds; Azobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734489.txt b/BAFG/MSBNK-BAFG-CSL25011734489.txt index 5f6c3af7231..a1fb7a7ef15 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734489.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734489.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=CC(=C(C=C1)O)N=NC2=CC=C(C=C2)NC(=O)C CH$IUPAC: InChI=1S/C15H15N3O2/c1-10-3-8-15(20)14(9-10)18-17-13-6-4-12(5-7-13)16-11(2)19/h3-9,20H,1-2H3,(H,16,19) CH$LINK: CAS 2832-40-8 CH$LINK: INCHIKEY PXOZAFXVEWKXED-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003370; Organic compounds; Organoheterocyclic compounds; Azobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734490.txt b/BAFG/MSBNK-BAFG-CSL25011734490.txt index 8a31180d9b4..2c55113cb07 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734490.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734490.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=CC(=C(C=C1)O)N=NC2=CC=C(C=C2)NC(=O)C CH$IUPAC: InChI=1S/C15H15N3O2/c1-10-3-8-15(20)14(9-10)18-17-13-6-4-12(5-7-13)16-11(2)19/h3-9,20H,1-2H3,(H,16,19) CH$LINK: CAS 2832-40-8 CH$LINK: INCHIKEY PXOZAFXVEWKXED-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003370; Organic compounds; Organoheterocyclic compounds; Azobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734491.txt b/BAFG/MSBNK-BAFG-CSL25011734491.txt index 8c476fa89a8..95ef1d0cc64 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734491.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734491.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=CC(=C(C=C1)O)N=NC2=CC=C(C=C2)NC(=O)C CH$IUPAC: InChI=1S/C15H15N3O2/c1-10-3-8-15(20)14(9-10)18-17-13-6-4-12(5-7-13)16-11(2)19/h3-9,20H,1-2H3,(H,16,19) CH$LINK: CAS 2832-40-8 CH$LINK: INCHIKEY PXOZAFXVEWKXED-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003370; Organic compounds; Organoheterocyclic compounds; Azobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734492.txt b/BAFG/MSBNK-BAFG-CSL25011734492.txt index 725e4c5cf9b..dc84e368309 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734492.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734492.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=CC(=C(C=C1)O)N=NC2=CC=C(C=C2)NC(=O)C CH$IUPAC: InChI=1S/C15H15N3O2/c1-10-3-8-15(20)14(9-10)18-17-13-6-4-12(5-7-13)16-11(2)19/h3-9,20H,1-2H3,(H,16,19) CH$LINK: CAS 2832-40-8 CH$LINK: INCHIKEY PXOZAFXVEWKXED-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003370; Organic compounds; Organoheterocyclic compounds; Azobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734493.txt b/BAFG/MSBNK-BAFG-CSL25011734493.txt index 85dc85263cc..180053f684f 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734493.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734493.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=CC(=C(C=C1)O)N=NC2=CC=C(C=C2)NC(=O)C CH$IUPAC: InChI=1S/C15H15N3O2/c1-10-3-8-15(20)14(9-10)18-17-13-6-4-12(5-7-13)16-11(2)19/h3-9,20H,1-2H3,(H,16,19) CH$LINK: CAS 2832-40-8 CH$LINK: INCHIKEY PXOZAFXVEWKXED-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003370; Organic compounds; Organoheterocyclic compounds; Azobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734494.txt b/BAFG/MSBNK-BAFG-CSL25011734494.txt index 491d621712a..dca0fe8d871 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734494.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734494.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=CC(=C(C=C1)O)N=NC2=CC=C(C=C2)NC(=O)C CH$IUPAC: InChI=1S/C15H15N3O2/c1-10-3-8-15(20)14(9-10)18-17-13-6-4-12(5-7-13)16-11(2)19/h3-9,20H,1-2H3,(H,16,19) CH$LINK: CAS 2832-40-8 CH$LINK: INCHIKEY PXOZAFXVEWKXED-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003370; Organic compounds; Organoheterocyclic compounds; Azobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734495.txt b/BAFG/MSBNK-BAFG-CSL25011734495.txt index 1b73790d8fe..f6f6e6a1d51 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734495.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734495.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=CC(=C(C=C1)O)N=NC2=CC=C(C=C2)NC(=O)C CH$IUPAC: InChI=1S/C15H15N3O2/c1-10-3-8-15(20)14(9-10)18-17-13-6-4-12(5-7-13)16-11(2)19/h3-9,20H,1-2H3,(H,16,19) CH$LINK: CAS 2832-40-8 CH$LINK: INCHIKEY PXOZAFXVEWKXED-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003370; Organic compounds; Organoheterocyclic compounds; Azobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734496.txt b/BAFG/MSBNK-BAFG-CSL25011734496.txt index df088c8129d..92bd3991ac8 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734496.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734496.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=CC(=C(C=C1)O)N=NC2=CC=C(C=C2)NC(=O)C CH$IUPAC: InChI=1S/C15H15N3O2/c1-10-3-8-15(20)14(9-10)18-17-13-6-4-12(5-7-13)16-11(2)19/h3-9,20H,1-2H3,(H,16,19) CH$LINK: CAS 2832-40-8 CH$LINK: INCHIKEY PXOZAFXVEWKXED-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003370; Organic compounds; Organoheterocyclic compounds; Azobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734497.txt b/BAFG/MSBNK-BAFG-CSL25011734497.txt index 1c6fd4d38ab..0a683b55fd5 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734497.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734497.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=CC(=C(C=C1)O)N=NC2=CC=C(C=C2)NC(=O)C CH$IUPAC: InChI=1S/C15H15N3O2/c1-10-3-8-15(20)14(9-10)18-17-13-6-4-12(5-7-13)16-11(2)19/h3-9,20H,1-2H3,(H,16,19) CH$LINK: CAS 2832-40-8 CH$LINK: INCHIKEY PXOZAFXVEWKXED-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003370; Organic compounds; Organoheterocyclic compounds; Azobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734498.txt b/BAFG/MSBNK-BAFG-CSL25011734498.txt index bcd36864a0a..4ac7196d05f 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734498.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734498.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=CC(=C(C=C1)O)N=NC2=CC=C(C=C2)NC(=O)C CH$IUPAC: InChI=1S/C15H15N3O2/c1-10-3-8-15(20)14(9-10)18-17-13-6-4-12(5-7-13)16-11(2)19/h3-9,20H,1-2H3,(H,16,19) CH$LINK: CAS 2832-40-8 CH$LINK: INCHIKEY PXOZAFXVEWKXED-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003370; Organic compounds; Organoheterocyclic compounds; Azobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734499.txt b/BAFG/MSBNK-BAFG-CSL25011734499.txt index 42baa2f6ea6..37d6d369b6e 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734499.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734499.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=CC(=C(C=C1)O)N=NC2=CC=C(C=C2)NC(=O)C CH$IUPAC: InChI=1S/C15H15N3O2/c1-10-3-8-15(20)14(9-10)18-17-13-6-4-12(5-7-13)16-11(2)19/h3-9,20H,1-2H3,(H,16,19) CH$LINK: CAS 2832-40-8 CH$LINK: INCHIKEY PXOZAFXVEWKXED-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003370; Organic compounds; Organoheterocyclic compounds; Azobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734500.txt b/BAFG/MSBNK-BAFG-CSL25011734500.txt index f07340d8f3b..f70162e9544 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734500.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734500.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=CC(=C(C=C1)O)N=NC2=CC=C(C=C2)NC(=O)C CH$IUPAC: InChI=1S/C15H15N3O2/c1-10-3-8-15(20)14(9-10)18-17-13-6-4-12(5-7-13)16-11(2)19/h3-9,20H,1-2H3,(H,16,19) CH$LINK: CAS 2832-40-8 CH$LINK: INCHIKEY PXOZAFXVEWKXED-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003370; Organic compounds; Organoheterocyclic compounds; Azobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734501.txt b/BAFG/MSBNK-BAFG-CSL25011734501.txt index 6cdfe7f9a4d..849bb05e179 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734501.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734501.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=CC(=C(C=C1)O)N=NC2=CC=C(C=C2)NC(=O)C CH$IUPAC: InChI=1S/C15H15N3O2/c1-10-3-8-15(20)14(9-10)18-17-13-6-4-12(5-7-13)16-11(2)19/h3-9,20H,1-2H3,(H,16,19) CH$LINK: CAS 2832-40-8 CH$LINK: INCHIKEY PXOZAFXVEWKXED-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003370; Organic compounds; Organoheterocyclic compounds; Azobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734502.txt b/BAFG/MSBNK-BAFG-CSL25011734502.txt index 9672858f89e..a3035461996 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734502.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734502.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=CC(=C(C=C1)O)N=NC2=CC=C(C=C2)NC(=O)C CH$IUPAC: InChI=1S/C15H15N3O2/c1-10-3-8-15(20)14(9-10)18-17-13-6-4-12(5-7-13)16-11(2)19/h3-9,20H,1-2H3,(H,16,19) CH$LINK: CAS 2832-40-8 CH$LINK: INCHIKEY PXOZAFXVEWKXED-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003370; Organic compounds; Organoheterocyclic compounds; Azobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734503.txt b/BAFG/MSBNK-BAFG-CSL25011734503.txt index 7bf4a3dcdf9..fc01f8b0fc4 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734503.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734503.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=CC(=C(C=C1)O)N=NC2=CC=C(C=C2)NC(=O)C CH$IUPAC: InChI=1S/C15H15N3O2/c1-10-3-8-15(20)14(9-10)18-17-13-6-4-12(5-7-13)16-11(2)19/h3-9,20H,1-2H3,(H,16,19) CH$LINK: CAS 2832-40-8 CH$LINK: INCHIKEY PXOZAFXVEWKXED-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003370; Organic compounds; Organoheterocyclic compounds; Azobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734504.txt b/BAFG/MSBNK-BAFG-CSL25011734504.txt index 5f91a3d45b4..bad7c516fdb 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734504.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734504.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=O)C3=CC(=C(C(=C3C2=O)O)O)S(=O)(=O)O CH$IUPAC: InChI=1S/C14H8O7S/c15-11-6-3-1-2-4-7(6)12(16)10-8(11)5-9(22(19,20)21)13(17)14(10)18/h1-5,17-18H,(H,19,20,21) CH$LINK: CAS 83-61-4 CH$LINK: INCHIKEY JKYKXTRKURYNGW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000151; Organic compounds; Benzenoids; Anthracenes; Anthraquinones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734505.txt b/BAFG/MSBNK-BAFG-CSL25011734505.txt index 15f4200fdc9..7d5213ccc07 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734505.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734505.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=O)C3=CC(=C(C(=C3C2=O)O)O)S(=O)(=O)O CH$IUPAC: InChI=1S/C14H8O7S/c15-11-6-3-1-2-4-7(6)12(16)10-8(11)5-9(22(19,20)21)13(17)14(10)18/h1-5,17-18H,(H,19,20,21) CH$LINK: CAS 83-61-4 CH$LINK: INCHIKEY JKYKXTRKURYNGW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000151; Organic compounds; Benzenoids; Anthracenes; Anthraquinones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734506.txt b/BAFG/MSBNK-BAFG-CSL25011734506.txt index 65ff1322b64..d020b5dda2e 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734506.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734506.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=O)C3=CC(=C(C(=C3C2=O)O)O)S(=O)(=O)O CH$IUPAC: InChI=1S/C14H8O7S/c15-11-6-3-1-2-4-7(6)12(16)10-8(11)5-9(22(19,20)21)13(17)14(10)18/h1-5,17-18H,(H,19,20,21) CH$LINK: CAS 83-61-4 CH$LINK: INCHIKEY JKYKXTRKURYNGW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000151; Organic compounds; Benzenoids; Anthracenes; Anthraquinones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734507.txt b/BAFG/MSBNK-BAFG-CSL25011734507.txt index 242192343f5..41699f2c19c 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734507.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734507.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=O)C3=CC(=C(C(=C3C2=O)O)O)S(=O)(=O)O CH$IUPAC: InChI=1S/C14H8O7S/c15-11-6-3-1-2-4-7(6)12(16)10-8(11)5-9(22(19,20)21)13(17)14(10)18/h1-5,17-18H,(H,19,20,21) CH$LINK: CAS 83-61-4 CH$LINK: INCHIKEY JKYKXTRKURYNGW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000151; Organic compounds; Benzenoids; Anthracenes; Anthraquinones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734508.txt b/BAFG/MSBNK-BAFG-CSL25011734508.txt index e94e07f67be..a1b25ac1c5e 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734508.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734508.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=O)C3=CC(=C(C(=C3C2=O)O)O)S(=O)(=O)O CH$IUPAC: InChI=1S/C14H8O7S/c15-11-6-3-1-2-4-7(6)12(16)10-8(11)5-9(22(19,20)21)13(17)14(10)18/h1-5,17-18H,(H,19,20,21) CH$LINK: CAS 83-61-4 CH$LINK: INCHIKEY JKYKXTRKURYNGW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000151; Organic compounds; Benzenoids; Anthracenes; Anthraquinones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734509.txt b/BAFG/MSBNK-BAFG-CSL25011734509.txt index 47814f901f9..18c098f788c 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734509.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734509.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=O)C3=CC(=C(C(=C3C2=O)O)O)S(=O)(=O)O CH$IUPAC: InChI=1S/C14H8O7S/c15-11-6-3-1-2-4-7(6)12(16)10-8(11)5-9(22(19,20)21)13(17)14(10)18/h1-5,17-18H,(H,19,20,21) CH$LINK: CAS 83-61-4 CH$LINK: INCHIKEY JKYKXTRKURYNGW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000151; Organic compounds; Benzenoids; Anthracenes; Anthraquinones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734510.txt b/BAFG/MSBNK-BAFG-CSL25011734510.txt index cc4507e77db..b70445a2a2c 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734510.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734510.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=O)C3=CC(=C(C(=C3C2=O)O)O)S(=O)(=O)O CH$IUPAC: InChI=1S/C14H8O7S/c15-11-6-3-1-2-4-7(6)12(16)10-8(11)5-9(22(19,20)21)13(17)14(10)18/h1-5,17-18H,(H,19,20,21) CH$LINK: CAS 83-61-4 CH$LINK: INCHIKEY JKYKXTRKURYNGW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000151; Organic compounds; Benzenoids; Anthracenes; Anthraquinones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734511.txt b/BAFG/MSBNK-BAFG-CSL25011734511.txt index 79fb863fa2d..e1a9bd265d6 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734511.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734511.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=O)C3=CC(=C(C(=C3C2=O)O)O)S(=O)(=O)O CH$IUPAC: InChI=1S/C14H8O7S/c15-11-6-3-1-2-4-7(6)12(16)10-8(11)5-9(22(19,20)21)13(17)14(10)18/h1-5,17-18H,(H,19,20,21) CH$LINK: CAS 83-61-4 CH$LINK: INCHIKEY JKYKXTRKURYNGW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000151; Organic compounds; Benzenoids; Anthracenes; Anthraquinones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734512.txt b/BAFG/MSBNK-BAFG-CSL25011734512.txt index d1205a87321..955f9a8d84b 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734512.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734512.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=O)C3=CC(=C(C(=C3C2=O)O)O)S(=O)(=O)O CH$IUPAC: InChI=1S/C14H8O7S/c15-11-6-3-1-2-4-7(6)12(16)10-8(11)5-9(22(19,20)21)13(17)14(10)18/h1-5,17-18H,(H,19,20,21) CH$LINK: CAS 83-61-4 CH$LINK: INCHIKEY JKYKXTRKURYNGW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000151; Organic compounds; Benzenoids; Anthracenes; Anthraquinones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734513.txt b/BAFG/MSBNK-BAFG-CSL25011734513.txt index 18b5f28df13..737911311ca 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734513.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734513.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=O)C3=CC(=C(C(=C3C2=O)O)O)S(=O)(=O)O CH$IUPAC: InChI=1S/C14H8O7S/c15-11-6-3-1-2-4-7(6)12(16)10-8(11)5-9(22(19,20)21)13(17)14(10)18/h1-5,17-18H,(H,19,20,21) CH$LINK: CAS 83-61-4 CH$LINK: INCHIKEY JKYKXTRKURYNGW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000151; Organic compounds; Benzenoids; Anthracenes; Anthraquinones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734514.txt b/BAFG/MSBNK-BAFG-CSL25011734514.txt index a568eff6b78..17375ff9198 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734514.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734514.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=O)C3=CC(=C(C(=C3C2=O)O)O)S(=O)(=O)O CH$IUPAC: InChI=1S/C14H8O7S/c15-11-6-3-1-2-4-7(6)12(16)10-8(11)5-9(22(19,20)21)13(17)14(10)18/h1-5,17-18H,(H,19,20,21) CH$LINK: CAS 83-61-4 CH$LINK: INCHIKEY JKYKXTRKURYNGW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000151; Organic compounds; Benzenoids; Anthracenes; Anthraquinones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734515.txt b/BAFG/MSBNK-BAFG-CSL25011734515.txt index c97067257af..4d3246237a0 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734515.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734515.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=O)C3=CC(=C(C(=C3C2=O)O)O)S(=O)(=O)O CH$IUPAC: InChI=1S/C14H8O7S/c15-11-6-3-1-2-4-7(6)12(16)10-8(11)5-9(22(19,20)21)13(17)14(10)18/h1-5,17-18H,(H,19,20,21) CH$LINK: CAS 83-61-4 CH$LINK: INCHIKEY JKYKXTRKURYNGW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000151; Organic compounds; Benzenoids; Anthracenes; Anthraquinones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734516.txt b/BAFG/MSBNK-BAFG-CSL25011734516.txt index aeb8139b28c..b7690097bdc 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734516.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734516.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=O)C3=CC(=C(C(=C3C2=O)O)O)S(=O)(=O)O CH$IUPAC: InChI=1S/C14H8O7S/c15-11-6-3-1-2-4-7(6)12(16)10-8(11)5-9(22(19,20)21)13(17)14(10)18/h1-5,17-18H,(H,19,20,21) CH$LINK: CAS 83-61-4 CH$LINK: INCHIKEY JKYKXTRKURYNGW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000151; Organic compounds; Benzenoids; Anthracenes; Anthraquinones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734517.txt b/BAFG/MSBNK-BAFG-CSL25011734517.txt index 86c242003dc..dfc15332384 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734517.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734517.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=CC(=C1)[N+](=O)[O-])N=NC2=CC(=C(C=C2)O)C(=O)O CH$IUPAC: InChI=1S/C13H9N3O5/c17-12-5-4-9(7-11(12)13(18)19)15-14-8-2-1-3-10(6-8)16(20)21/h1-7,17H,(H,18,19) CH$LINK: CAS 6283-26-7 CH$LINK: INCHIKEY LJOXBIGRIKPBSQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003370; Organic compounds; Organoheterocyclic compounds; Azobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734518.txt b/BAFG/MSBNK-BAFG-CSL25011734518.txt index 3db6f018534..859fa937107 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734518.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734518.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=CC(=C1)[N+](=O)[O-])N=NC2=CC(=C(C=C2)O)C(=O)O CH$IUPAC: InChI=1S/C13H9N3O5/c17-12-5-4-9(7-11(12)13(18)19)15-14-8-2-1-3-10(6-8)16(20)21/h1-7,17H,(H,18,19) CH$LINK: CAS 6283-26-7 CH$LINK: INCHIKEY LJOXBIGRIKPBSQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003370; Organic compounds; Organoheterocyclic compounds; Azobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734519.txt b/BAFG/MSBNK-BAFG-CSL25011734519.txt index a6186ce923e..0313a72872c 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734519.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734519.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=CC(=C1)[N+](=O)[O-])N=NC2=CC(=C(C=C2)O)C(=O)O CH$IUPAC: InChI=1S/C13H9N3O5/c17-12-5-4-9(7-11(12)13(18)19)15-14-8-2-1-3-10(6-8)16(20)21/h1-7,17H,(H,18,19) CH$LINK: CAS 6283-26-7 CH$LINK: INCHIKEY LJOXBIGRIKPBSQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003370; Organic compounds; Organoheterocyclic compounds; Azobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734520.txt b/BAFG/MSBNK-BAFG-CSL25011734520.txt index 1365f9ed823..14313a895a1 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734520.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734520.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=CC(=C1)[N+](=O)[O-])N=NC2=CC(=C(C=C2)O)C(=O)O CH$IUPAC: InChI=1S/C13H9N3O5/c17-12-5-4-9(7-11(12)13(18)19)15-14-8-2-1-3-10(6-8)16(20)21/h1-7,17H,(H,18,19) CH$LINK: CAS 6283-26-7 CH$LINK: INCHIKEY LJOXBIGRIKPBSQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003370; Organic compounds; Organoheterocyclic compounds; Azobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734521.txt b/BAFG/MSBNK-BAFG-CSL25011734521.txt index 11bb6a81179..3bb1adfe89a 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734521.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734521.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=CC(=C1)[N+](=O)[O-])N=NC2=CC(=C(C=C2)O)C(=O)O CH$IUPAC: InChI=1S/C13H9N3O5/c17-12-5-4-9(7-11(12)13(18)19)15-14-8-2-1-3-10(6-8)16(20)21/h1-7,17H,(H,18,19) CH$LINK: CAS 6283-26-7 CH$LINK: INCHIKEY LJOXBIGRIKPBSQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003370; Organic compounds; Organoheterocyclic compounds; Azobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734522.txt b/BAFG/MSBNK-BAFG-CSL25011734522.txt index dbe07768a1f..7496b09b172 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734522.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734522.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=CC(=C1)[N+](=O)[O-])N=NC2=CC(=C(C=C2)O)C(=O)O CH$IUPAC: InChI=1S/C13H9N3O5/c17-12-5-4-9(7-11(12)13(18)19)15-14-8-2-1-3-10(6-8)16(20)21/h1-7,17H,(H,18,19) CH$LINK: CAS 6283-26-7 CH$LINK: INCHIKEY LJOXBIGRIKPBSQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003370; Organic compounds; Organoheterocyclic compounds; Azobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734523.txt b/BAFG/MSBNK-BAFG-CSL25011734523.txt index 6189ae61d34..a3e338dede6 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734523.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734523.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=CC(=C1)[N+](=O)[O-])N=NC2=CC(=C(C=C2)O)C(=O)O CH$IUPAC: InChI=1S/C13H9N3O5/c17-12-5-4-9(7-11(12)13(18)19)15-14-8-2-1-3-10(6-8)16(20)21/h1-7,17H,(H,18,19) CH$LINK: CAS 6283-26-7 CH$LINK: INCHIKEY LJOXBIGRIKPBSQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003370; Organic compounds; Organoheterocyclic compounds; Azobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734524.txt b/BAFG/MSBNK-BAFG-CSL25011734524.txt index 461f960927b..fde6f5c9c4c 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734524.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734524.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=CC(=C1)[N+](=O)[O-])N=NC2=CC(=C(C=C2)O)C(=O)O CH$IUPAC: InChI=1S/C13H9N3O5/c17-12-5-4-9(7-11(12)13(18)19)15-14-8-2-1-3-10(6-8)16(20)21/h1-7,17H,(H,18,19) CH$LINK: CAS 6283-26-7 CH$LINK: INCHIKEY LJOXBIGRIKPBSQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003370; Organic compounds; Organoheterocyclic compounds; Azobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734525.txt b/BAFG/MSBNK-BAFG-CSL25011734525.txt index 5d226bf8b42..44f515f9a9a 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734525.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734525.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=CC(=C1)[N+](=O)[O-])N=NC2=CC(=C(C=C2)O)C(=O)O CH$IUPAC: InChI=1S/C13H9N3O5/c17-12-5-4-9(7-11(12)13(18)19)15-14-8-2-1-3-10(6-8)16(20)21/h1-7,17H,(H,18,19) CH$LINK: CAS 6283-26-7 CH$LINK: INCHIKEY LJOXBIGRIKPBSQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003370; Organic compounds; Organoheterocyclic compounds; Azobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734526.txt b/BAFG/MSBNK-BAFG-CSL25011734526.txt index 81605fafcf5..6a72f4076df 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734526.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734526.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=CC(=C1)[N+](=O)[O-])N=NC2=CC(=C(C=C2)O)C(=O)O CH$IUPAC: InChI=1S/C13H9N3O5/c17-12-5-4-9(7-11(12)13(18)19)15-14-8-2-1-3-10(6-8)16(20)21/h1-7,17H,(H,18,19) CH$LINK: CAS 6283-26-7 CH$LINK: INCHIKEY LJOXBIGRIKPBSQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003370; Organic compounds; Organoheterocyclic compounds; Azobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734527.txt b/BAFG/MSBNK-BAFG-CSL25011734527.txt index c4ddffe063e..5fb5b14c555 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734527.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734527.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=CC(=C1)[N+](=O)[O-])N=NC2=CC(=C(C=C2)O)C(=O)O CH$IUPAC: InChI=1S/C13H9N3O5/c17-12-5-4-9(7-11(12)13(18)19)15-14-8-2-1-3-10(6-8)16(20)21/h1-7,17H,(H,18,19) CH$LINK: CAS 6283-26-7 CH$LINK: INCHIKEY LJOXBIGRIKPBSQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003370; Organic compounds; Organoheterocyclic compounds; Azobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734528.txt b/BAFG/MSBNK-BAFG-CSL25011734528.txt index bd42900c080..db745342307 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734528.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734528.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=CC(=C1)[N+](=O)[O-])N=NC2=CC(=C(C=C2)O)C(=O)O CH$IUPAC: InChI=1S/C13H9N3O5/c17-12-5-4-9(7-11(12)13(18)19)15-14-8-2-1-3-10(6-8)16(20)21/h1-7,17H,(H,18,19) CH$LINK: CAS 6283-26-7 CH$LINK: INCHIKEY LJOXBIGRIKPBSQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003370; Organic compounds; Organoheterocyclic compounds; Azobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734529.txt b/BAFG/MSBNK-BAFG-CSL25011734529.txt index a4ca0a194d8..ac4111d2f8c 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734529.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734529.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=CC(=C1)[N+](=O)[O-])N=NC2=CC(=C(C=C2)O)C(=O)O CH$IUPAC: InChI=1S/C13H9N3O5/c17-12-5-4-9(7-11(12)13(18)19)15-14-8-2-1-3-10(6-8)16(20)21/h1-7,17H,(H,18,19) CH$LINK: CAS 6283-26-7 CH$LINK: INCHIKEY LJOXBIGRIKPBSQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003370; Organic compounds; Organoheterocyclic compounds; Azobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734530.txt b/BAFG/MSBNK-BAFG-CSL25011734530.txt index 1ec95394bc2..a05171d4073 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734530.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734530.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=CC(=C1)[N+](=O)[O-])N=NC2=CC(=C(C=C2)O)C(=O)O CH$IUPAC: InChI=1S/C13H9N3O5/c17-12-5-4-9(7-11(12)13(18)19)15-14-8-2-1-3-10(6-8)16(20)21/h1-7,17H,(H,18,19) CH$LINK: CAS 6283-26-7 CH$LINK: INCHIKEY LJOXBIGRIKPBSQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003370; Organic compounds; Organoheterocyclic compounds; Azobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734531.txt b/BAFG/MSBNK-BAFG-CSL25011734531.txt index 71daee17355..94508ee038f 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734531.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734531.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=CC(=C1)[N+](=O)[O-])N=NC2=CC(=C(C=C2)O)C(=O)O CH$IUPAC: InChI=1S/C13H9N3O5/c17-12-5-4-9(7-11(12)13(18)19)15-14-8-2-1-3-10(6-8)16(20)21/h1-7,17H,(H,18,19) CH$LINK: CAS 6283-26-7 CH$LINK: INCHIKEY LJOXBIGRIKPBSQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003370; Organic compounds; Organoheterocyclic compounds; Azobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734532.txt b/BAFG/MSBNK-BAFG-CSL25011734532.txt index 891e720a355..8947be10778 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734532.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734532.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=CC(=C1)[N+](=O)[O-])N=NC2=CC(=C(C=C2)O)C(=O)O CH$IUPAC: InChI=1S/C13H9N3O5/c17-12-5-4-9(7-11(12)13(18)19)15-14-8-2-1-3-10(6-8)16(20)21/h1-7,17H,(H,18,19) CH$LINK: CAS 6283-26-7 CH$LINK: INCHIKEY LJOXBIGRIKPBSQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003370; Organic compounds; Organoheterocyclic compounds; Azobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734533.txt b/BAFG/MSBNK-BAFG-CSL25011734533.txt index b3d464c6074..964556f306d 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734533.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734533.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=CC(=C(C=C1)O)N=NC2=CC=C(C=C2)NC(=O)C CH$IUPAC: InChI=1S/C15H15N3O2/c1-10-3-8-15(20)14(9-10)18-17-13-6-4-12(5-7-13)16-11(2)19/h3-9,20H,1-2H3,(H,16,19) CH$LINK: CAS 2832-40-8 CH$LINK: INCHIKEY PXOZAFXVEWKXED-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003370; Organic compounds; Organoheterocyclic compounds; Azobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734534.txt b/BAFG/MSBNK-BAFG-CSL25011734534.txt index ccc684ef463..83e3a9fbe01 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734534.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734534.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=CC(=C(C=C1)O)N=NC2=CC=C(C=C2)NC(=O)C CH$IUPAC: InChI=1S/C15H15N3O2/c1-10-3-8-15(20)14(9-10)18-17-13-6-4-12(5-7-13)16-11(2)19/h3-9,20H,1-2H3,(H,16,19) CH$LINK: CAS 2832-40-8 CH$LINK: INCHIKEY PXOZAFXVEWKXED-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003370; Organic compounds; Organoheterocyclic compounds; Azobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734535.txt b/BAFG/MSBNK-BAFG-CSL25011734535.txt index 4cd82bb42b4..08a97f37062 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734535.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734535.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=CC(=C(C=C1)O)N=NC2=CC=C(C=C2)NC(=O)C CH$IUPAC: InChI=1S/C15H15N3O2/c1-10-3-8-15(20)14(9-10)18-17-13-6-4-12(5-7-13)16-11(2)19/h3-9,20H,1-2H3,(H,16,19) CH$LINK: CAS 2832-40-8 CH$LINK: INCHIKEY PXOZAFXVEWKXED-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003370; Organic compounds; Organoheterocyclic compounds; Azobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734536.txt b/BAFG/MSBNK-BAFG-CSL25011734536.txt index b29461c101b..1c2a2f782e6 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734536.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734536.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=CC(=C(C=C1)O)N=NC2=CC=C(C=C2)NC(=O)C CH$IUPAC: InChI=1S/C15H15N3O2/c1-10-3-8-15(20)14(9-10)18-17-13-6-4-12(5-7-13)16-11(2)19/h3-9,20H,1-2H3,(H,16,19) CH$LINK: CAS 2832-40-8 CH$LINK: INCHIKEY PXOZAFXVEWKXED-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003370; Organic compounds; Organoheterocyclic compounds; Azobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734537.txt b/BAFG/MSBNK-BAFG-CSL25011734537.txt index 4f97c2e77ab..d22bbc2f90a 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734537.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734537.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=CC(=C(C=C1)O)N=NC2=CC=C(C=C2)NC(=O)C CH$IUPAC: InChI=1S/C15H15N3O2/c1-10-3-8-15(20)14(9-10)18-17-13-6-4-12(5-7-13)16-11(2)19/h3-9,20H,1-2H3,(H,16,19) CH$LINK: CAS 2832-40-8 CH$LINK: INCHIKEY PXOZAFXVEWKXED-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003370; Organic compounds; Organoheterocyclic compounds; Azobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734538.txt b/BAFG/MSBNK-BAFG-CSL25011734538.txt index 69144045efe..899c33bff31 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734538.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734538.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=CC(=C(C=C1)O)N=NC2=CC=C(C=C2)NC(=O)C CH$IUPAC: InChI=1S/C15H15N3O2/c1-10-3-8-15(20)14(9-10)18-17-13-6-4-12(5-7-13)16-11(2)19/h3-9,20H,1-2H3,(H,16,19) CH$LINK: CAS 2832-40-8 CH$LINK: INCHIKEY PXOZAFXVEWKXED-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003370; Organic compounds; Organoheterocyclic compounds; Azobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734539.txt b/BAFG/MSBNK-BAFG-CSL25011734539.txt index 21c340a58d1..df2bbfba01d 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734539.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734539.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=CC(=C(C=C1)O)N=NC2=CC=C(C=C2)NC(=O)C CH$IUPAC: InChI=1S/C15H15N3O2/c1-10-3-8-15(20)14(9-10)18-17-13-6-4-12(5-7-13)16-11(2)19/h3-9,20H,1-2H3,(H,16,19) CH$LINK: CAS 2832-40-8 CH$LINK: INCHIKEY PXOZAFXVEWKXED-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003370; Organic compounds; Organoheterocyclic compounds; Azobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734540.txt b/BAFG/MSBNK-BAFG-CSL25011734540.txt index d9e89051516..3442ffccddc 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734540.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734540.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=CC(=C(C=C1)O)N=NC2=CC=C(C=C2)NC(=O)C CH$IUPAC: InChI=1S/C15H15N3O2/c1-10-3-8-15(20)14(9-10)18-17-13-6-4-12(5-7-13)16-11(2)19/h3-9,20H,1-2H3,(H,16,19) CH$LINK: CAS 2832-40-8 CH$LINK: INCHIKEY PXOZAFXVEWKXED-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003370; Organic compounds; Organoheterocyclic compounds; Azobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734541.txt b/BAFG/MSBNK-BAFG-CSL25011734541.txt index a89fcac7fba..9f37d47b52e 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734541.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734541.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=CC(=C(C=C1)O)N=NC2=CC=C(C=C2)NC(=O)C CH$IUPAC: InChI=1S/C15H15N3O2/c1-10-3-8-15(20)14(9-10)18-17-13-6-4-12(5-7-13)16-11(2)19/h3-9,20H,1-2H3,(H,16,19) CH$LINK: CAS 2832-40-8 CH$LINK: INCHIKEY PXOZAFXVEWKXED-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003370; Organic compounds; Organoheterocyclic compounds; Azobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734542.txt b/BAFG/MSBNK-BAFG-CSL25011734542.txt index d5c7c1a27f8..5b6ace552a5 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734542.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734542.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=CC(=C(C=C1)O)N=NC2=CC=C(C=C2)NC(=O)C CH$IUPAC: InChI=1S/C15H15N3O2/c1-10-3-8-15(20)14(9-10)18-17-13-6-4-12(5-7-13)16-11(2)19/h3-9,20H,1-2H3,(H,16,19) CH$LINK: CAS 2832-40-8 CH$LINK: INCHIKEY PXOZAFXVEWKXED-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003370; Organic compounds; Organoheterocyclic compounds; Azobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734543.txt b/BAFG/MSBNK-BAFG-CSL25011734543.txt index 38038cd67ba..7856d86aecd 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734543.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734543.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=CC(=C(C=C1)O)N=NC2=CC=C(C=C2)NC(=O)C CH$IUPAC: InChI=1S/C15H15N3O2/c1-10-3-8-15(20)14(9-10)18-17-13-6-4-12(5-7-13)16-11(2)19/h3-9,20H,1-2H3,(H,16,19) CH$LINK: CAS 2832-40-8 CH$LINK: INCHIKEY PXOZAFXVEWKXED-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003370; Organic compounds; Organoheterocyclic compounds; Azobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734544.txt b/BAFG/MSBNK-BAFG-CSL25011734544.txt index baa71a2fba5..88d534aa5a1 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734544.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734544.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=CC(=C(C=C1)O)N=NC2=CC=C(C=C2)NC(=O)C CH$IUPAC: InChI=1S/C15H15N3O2/c1-10-3-8-15(20)14(9-10)18-17-13-6-4-12(5-7-13)16-11(2)19/h3-9,20H,1-2H3,(H,16,19) CH$LINK: CAS 2832-40-8 CH$LINK: INCHIKEY PXOZAFXVEWKXED-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003370; Organic compounds; Organoheterocyclic compounds; Azobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734545.txt b/BAFG/MSBNK-BAFG-CSL25011734545.txt index e0a9fb03617..2b34980bc00 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734545.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734545.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=CC(=C(C=C1)O)N=NC2=CC=C(C=C2)NC(=O)C CH$IUPAC: InChI=1S/C15H15N3O2/c1-10-3-8-15(20)14(9-10)18-17-13-6-4-12(5-7-13)16-11(2)19/h3-9,20H,1-2H3,(H,16,19) CH$LINK: CAS 2832-40-8 CH$LINK: INCHIKEY PXOZAFXVEWKXED-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003370; Organic compounds; Organoheterocyclic compounds; Azobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734546.txt b/BAFG/MSBNK-BAFG-CSL25011734546.txt index 03bc0a13155..ba309e2551f 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734546.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734546.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=CC(=C(C=C1)O)N=NC2=CC=C(C=C2)NC(=O)C CH$IUPAC: InChI=1S/C15H15N3O2/c1-10-3-8-15(20)14(9-10)18-17-13-6-4-12(5-7-13)16-11(2)19/h3-9,20H,1-2H3,(H,16,19) CH$LINK: CAS 2832-40-8 CH$LINK: INCHIKEY PXOZAFXVEWKXED-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003370; Organic compounds; Organoheterocyclic compounds; Azobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734547.txt b/BAFG/MSBNK-BAFG-CSL25011734547.txt index 174bc366e57..ba20eff91d8 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734547.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734547.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=CC(=C(C=C1)O)N=NC2=CC=C(C=C2)NC(=O)C CH$IUPAC: InChI=1S/C15H15N3O2/c1-10-3-8-15(20)14(9-10)18-17-13-6-4-12(5-7-13)16-11(2)19/h3-9,20H,1-2H3,(H,16,19) CH$LINK: CAS 2832-40-8 CH$LINK: INCHIKEY PXOZAFXVEWKXED-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003370; Organic compounds; Organoheterocyclic compounds; Azobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734548.txt b/BAFG/MSBNK-BAFG-CSL25011734548.txt index 2f206b429ab..785c05cf990 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734548.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734548.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=CC(=C(C=C1)O)N=NC2=CC=C(C=C2)NC(=O)C CH$IUPAC: InChI=1S/C15H15N3O2/c1-10-3-8-15(20)14(9-10)18-17-13-6-4-12(5-7-13)16-11(2)19/h3-9,20H,1-2H3,(H,16,19) CH$LINK: CAS 2832-40-8 CH$LINK: INCHIKEY PXOZAFXVEWKXED-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003370; Organic compounds; Organoheterocyclic compounds; Azobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734549.txt b/BAFG/MSBNK-BAFG-CSL25011734549.txt index 38e32336db7..922b28ef19f 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734549.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734549.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=CC=C2S(=O)(=O)O)N=NC3=C(C4=CC=CC=C4C(=C3)S(=O)(=O)O) CH$IUPAC: InChI=1S/C20H14N2O7S2/c23-20-15-8-4-3-7-14(15)19(31(27,28)29)11-17(20)22-21-16-9-10-18(30(24,25)26)13-6-2-1-5-12(13)16/h1-11,23H,(H,24,25,26)(H,27,28,29) CH$LINK: CAS 13613-55-3 CH$LINK: INCHIKEY TVWOWDDBXAFQDG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003597; Organic compounds; Benzenoids; Naphthalenes; Naphthalene sulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734550.txt b/BAFG/MSBNK-BAFG-CSL25011734550.txt index 43f030edf8a..05bad6f3ff8 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734550.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734550.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=CC=C2S(=O)(=O)O)N=NC3=C(C4=CC=CC=C4C(=C3)S(=O)(=O)O) CH$IUPAC: InChI=1S/C20H14N2O7S2/c23-20-15-8-4-3-7-14(15)19(31(27,28)29)11-17(20)22-21-16-9-10-18(30(24,25)26)13-6-2-1-5-12(13)16/h1-11,23H,(H,24,25,26)(H,27,28,29) CH$LINK: CAS 13613-55-3 CH$LINK: INCHIKEY TVWOWDDBXAFQDG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003597; Organic compounds; Benzenoids; Naphthalenes; Naphthalene sulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734551.txt b/BAFG/MSBNK-BAFG-CSL25011734551.txt index eb355c32311..3d13e232711 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734551.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734551.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=CC=C2S(=O)(=O)O)N=NC3=C(C4=CC=CC=C4C(=C3)S(=O)(=O)O) CH$IUPAC: InChI=1S/C20H14N2O7S2/c23-20-15-8-4-3-7-14(15)19(31(27,28)29)11-17(20)22-21-16-9-10-18(30(24,25)26)13-6-2-1-5-12(13)16/h1-11,23H,(H,24,25,26)(H,27,28,29) CH$LINK: CAS 13613-55-3 CH$LINK: INCHIKEY TVWOWDDBXAFQDG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003597; Organic compounds; Benzenoids; Naphthalenes; Naphthalene sulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734552.txt b/BAFG/MSBNK-BAFG-CSL25011734552.txt index 9bcd1094ddf..031cf6244a9 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734552.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734552.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=CC=C2S(=O)(=O)O)N=NC3=C(C4=CC=CC=C4C(=C3)S(=O)(=O)O) CH$IUPAC: InChI=1S/C20H14N2O7S2/c23-20-15-8-4-3-7-14(15)19(31(27,28)29)11-17(20)22-21-16-9-10-18(30(24,25)26)13-6-2-1-5-12(13)16/h1-11,23H,(H,24,25,26)(H,27,28,29) CH$LINK: CAS 13613-55-3 CH$LINK: INCHIKEY TVWOWDDBXAFQDG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003597; Organic compounds; Benzenoids; Naphthalenes; Naphthalene sulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734553.txt b/BAFG/MSBNK-BAFG-CSL25011734553.txt index ebf77b2a482..827b9c0be1a 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734553.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734553.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=CC=C2S(=O)(=O)O)N=NC3=C(C4=CC=CC=C4C(=C3)S(=O)(=O)O) CH$IUPAC: InChI=1S/C20H14N2O7S2/c23-20-15-8-4-3-7-14(15)19(31(27,28)29)11-17(20)22-21-16-9-10-18(30(24,25)26)13-6-2-1-5-12(13)16/h1-11,23H,(H,24,25,26)(H,27,28,29) CH$LINK: CAS 13613-55-3 CH$LINK: INCHIKEY TVWOWDDBXAFQDG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003597; Organic compounds; Benzenoids; Naphthalenes; Naphthalene sulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734554.txt b/BAFG/MSBNK-BAFG-CSL25011734554.txt index db6c43ca060..6dcbe7f52a7 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734554.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734554.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=CC=C2S(=O)(=O)O)N=NC3=C(C4=CC=CC=C4C(=C3)S(=O)(=O)O) CH$IUPAC: InChI=1S/C20H14N2O7S2/c23-20-15-8-4-3-7-14(15)19(31(27,28)29)11-17(20)22-21-16-9-10-18(30(24,25)26)13-6-2-1-5-12(13)16/h1-11,23H,(H,24,25,26)(H,27,28,29) CH$LINK: CAS 13613-55-3 CH$LINK: INCHIKEY TVWOWDDBXAFQDG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003597; Organic compounds; Benzenoids; Naphthalenes; Naphthalene sulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734555.txt b/BAFG/MSBNK-BAFG-CSL25011734555.txt index 3c1f6805bab..da0ba7e39d5 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734555.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734555.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=CC=C2S(=O)(=O)O)N=NC3=C(C4=CC=CC=C4C(=C3)S(=O)(=O)O) CH$IUPAC: InChI=1S/C20H14N2O7S2/c23-20-15-8-4-3-7-14(15)19(31(27,28)29)11-17(20)22-21-16-9-10-18(30(24,25)26)13-6-2-1-5-12(13)16/h1-11,23H,(H,24,25,26)(H,27,28,29) CH$LINK: CAS 13613-55-3 CH$LINK: INCHIKEY TVWOWDDBXAFQDG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003597; Organic compounds; Benzenoids; Naphthalenes; Naphthalene sulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734556.txt b/BAFG/MSBNK-BAFG-CSL25011734556.txt index f4db0143939..917047ef4b9 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734556.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734556.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=CC=C2S(=O)(=O)O)N=NC3=C(C4=CC=CC=C4C(=C3)S(=O)(=O)O) CH$IUPAC: InChI=1S/C20H14N2O7S2/c23-20-15-8-4-3-7-14(15)19(31(27,28)29)11-17(20)22-21-16-9-10-18(30(24,25)26)13-6-2-1-5-12(13)16/h1-11,23H,(H,24,25,26)(H,27,28,29) CH$LINK: CAS 13613-55-3 CH$LINK: INCHIKEY TVWOWDDBXAFQDG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003597; Organic compounds; Benzenoids; Naphthalenes; Naphthalene sulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734557.txt b/BAFG/MSBNK-BAFG-CSL25011734557.txt index 86632c7292b..22593aa615a 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734557.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734557.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=CC=C2S(=O)(=O)O)N=NC3=C(C4=CC=CC=C4C(=C3)S(=O)(=O)O) CH$IUPAC: InChI=1S/C20H14N2O7S2/c23-20-15-8-4-3-7-14(15)19(31(27,28)29)11-17(20)22-21-16-9-10-18(30(24,25)26)13-6-2-1-5-12(13)16/h1-11,23H,(H,24,25,26)(H,27,28,29) CH$LINK: CAS 13613-55-3 CH$LINK: INCHIKEY TVWOWDDBXAFQDG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003597; Organic compounds; Benzenoids; Naphthalenes; Naphthalene sulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734558.txt b/BAFG/MSBNK-BAFG-CSL25011734558.txt index 78f098aebd1..fb7cfb4548a 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734558.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734558.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=CC=C2S(=O)(=O)O)N=NC3=C(C4=CC=CC=C4C(=C3)S(=O)(=O)O) CH$IUPAC: InChI=1S/C20H14N2O7S2/c23-20-15-8-4-3-7-14(15)19(31(27,28)29)11-17(20)22-21-16-9-10-18(30(24,25)26)13-6-2-1-5-12(13)16/h1-11,23H,(H,24,25,26)(H,27,28,29) CH$LINK: CAS 13613-55-3 CH$LINK: INCHIKEY TVWOWDDBXAFQDG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003597; Organic compounds; Benzenoids; Naphthalenes; Naphthalene sulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734559.txt b/BAFG/MSBNK-BAFG-CSL25011734559.txt index 435fd85209d..ac1400c6aa9 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734559.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734559.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=CC=C2S(=O)(=O)O)N=NC3=C(C4=CC=CC=C4C(=C3)S(=O)(=O)O) CH$IUPAC: InChI=1S/C20H14N2O7S2/c23-20-15-8-4-3-7-14(15)19(31(27,28)29)11-17(20)22-21-16-9-10-18(30(24,25)26)13-6-2-1-5-12(13)16/h1-11,23H,(H,24,25,26)(H,27,28,29) CH$LINK: CAS 13613-55-3 CH$LINK: INCHIKEY TVWOWDDBXAFQDG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003597; Organic compounds; Benzenoids; Naphthalenes; Naphthalene sulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734560.txt b/BAFG/MSBNK-BAFG-CSL25011734560.txt index 56b711fecce..daeb1bf3f41 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734560.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734560.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=CC=C2S(=O)(=O)O)N=NC3=C(C4=CC=CC=C4C(=C3)S(=O)(=O)O) CH$IUPAC: InChI=1S/C20H14N2O7S2/c23-20-15-8-4-3-7-14(15)19(31(27,28)29)11-17(20)22-21-16-9-10-18(30(24,25)26)13-6-2-1-5-12(13)16/h1-11,23H,(H,24,25,26)(H,27,28,29) CH$LINK: CAS 13613-55-3 CH$LINK: INCHIKEY TVWOWDDBXAFQDG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003597; Organic compounds; Benzenoids; Naphthalenes; Naphthalene sulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734561.txt b/BAFG/MSBNK-BAFG-CSL25011734561.txt index 9c1d9ab4a1c..3875f80fd4f 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734561.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734561.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=CC=C2S(=O)(=O)O)N=NC3=C(C4=CC=CC=C4C(=C3)S(=O)(=O)O) CH$IUPAC: InChI=1S/C20H14N2O7S2/c23-20-15-8-4-3-7-14(15)19(31(27,28)29)11-17(20)22-21-16-9-10-18(30(24,25)26)13-6-2-1-5-12(13)16/h1-11,23H,(H,24,25,26)(H,27,28,29) CH$LINK: CAS 13613-55-3 CH$LINK: INCHIKEY TVWOWDDBXAFQDG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003597; Organic compounds; Benzenoids; Naphthalenes; Naphthalene sulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734562.txt b/BAFG/MSBNK-BAFG-CSL25011734562.txt index 75afdf368da..26f484422b8 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734562.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734562.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=CC=C2S(=O)(=O)O)N=NC3=C(C4=CC=CC=C4C(=C3)S(=O)(=O)O) CH$IUPAC: InChI=1S/C20H14N2O7S2/c23-20-15-8-4-3-7-14(15)19(31(27,28)29)11-17(20)22-21-16-9-10-18(30(24,25)26)13-6-2-1-5-12(13)16/h1-11,23H,(H,24,25,26)(H,27,28,29) CH$LINK: CAS 13613-55-3 CH$LINK: INCHIKEY TVWOWDDBXAFQDG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003597; Organic compounds; Benzenoids; Naphthalenes; Naphthalene sulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734563.txt b/BAFG/MSBNK-BAFG-CSL25011734563.txt index ddd1662522c..81c18de15c4 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734563.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734563.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=CC=C2S(=O)(=O)O)N=NC3=C(C4=CC=CC=C4C(=C3)S(=O)(=O)O) CH$IUPAC: InChI=1S/C20H14N2O7S2/c23-20-15-8-4-3-7-14(15)19(31(27,28)29)11-17(20)22-21-16-9-10-18(30(24,25)26)13-6-2-1-5-12(13)16/h1-11,23H,(H,24,25,26)(H,27,28,29) CH$LINK: CAS 13613-55-3 CH$LINK: INCHIKEY TVWOWDDBXAFQDG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003597; Organic compounds; Benzenoids; Naphthalenes; Naphthalene sulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734564.txt b/BAFG/MSBNK-BAFG-CSL25011734564.txt index 2a00ceca5a9..8c720c48b07 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734564.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734564.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=CC=C2S(=O)(=O)O)N=NC3=C(C4=CC=CC=C4C(=C3)S(=O)(=O)O) CH$IUPAC: InChI=1S/C20H14N2O7S2/c23-20-15-8-4-3-7-14(15)19(31(27,28)29)11-17(20)22-21-16-9-10-18(30(24,25)26)13-6-2-1-5-12(13)16/h1-11,23H,(H,24,25,26)(H,27,28,29) CH$LINK: CAS 13613-55-3 CH$LINK: INCHIKEY TVWOWDDBXAFQDG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003597; Organic compounds; Benzenoids; Naphthalenes; Naphthalene sulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734565.txt b/BAFG/MSBNK-BAFG-CSL25011734565.txt index 3f96205bba4..c0dd73d7626 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734565.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734565.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)N=NC2=C(C3=C(C(=C(C=C3C=C2S(=O)(=O)O)S(=O)(=O)O)N=NC4=CC CH$IUPAC: InChI=1S/C22H16N6O9S2/c23-19-18-12(11-17(39(35,36)37)21(22(18)29)27-24-13-4-2-1-3-5-13)10-16(38(32,33)34)20(19)26-25-14-6-8-15(9-7-14)28(30)31/h1-11,29H,23H2,(H,32,33,34)(H,35,36,37) CH$LINK: CAS 3121-74-2 CH$LINK: INCHIKEY HKJKONMZMPUGHJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003597; Organic compounds; Benzenoids; Naphthalenes; Naphthalene sulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734566.txt b/BAFG/MSBNK-BAFG-CSL25011734566.txt index ec505babc44..58b08f1250c 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734566.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734566.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)N=NC2=C(C3=C(C(=C(C=C3C=C2S(=O)(=O)O)S(=O)(=O)O)N=NC4=CC CH$IUPAC: InChI=1S/C22H16N6O9S2/c23-19-18-12(11-17(39(35,36)37)21(22(18)29)27-24-13-4-2-1-3-5-13)10-16(38(32,33)34)20(19)26-25-14-6-8-15(9-7-14)28(30)31/h1-11,29H,23H2,(H,32,33,34)(H,35,36,37) CH$LINK: CAS 3121-74-2 CH$LINK: INCHIKEY HKJKONMZMPUGHJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003597; Organic compounds; Benzenoids; Naphthalenes; Naphthalene sulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734567.txt b/BAFG/MSBNK-BAFG-CSL25011734567.txt index 8ae839a58cc..95d7087a8a2 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734567.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734567.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)N=NC2=C(C3=C(C(=C(C=C3C=C2S(=O)(=O)O)S(=O)(=O)O)N=NC4=CC CH$IUPAC: InChI=1S/C22H16N6O9S2/c23-19-18-12(11-17(39(35,36)37)21(22(18)29)27-24-13-4-2-1-3-5-13)10-16(38(32,33)34)20(19)26-25-14-6-8-15(9-7-14)28(30)31/h1-11,29H,23H2,(H,32,33,34)(H,35,36,37) CH$LINK: CAS 3121-74-2 CH$LINK: INCHIKEY HKJKONMZMPUGHJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003597; Organic compounds; Benzenoids; Naphthalenes; Naphthalene sulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734568.txt b/BAFG/MSBNK-BAFG-CSL25011734568.txt index 93cf07f19b7..9ca8b9c6a44 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734568.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734568.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)N=NC2=C(C3=C(C(=C(C=C3C=C2S(=O)(=O)O)S(=O)(=O)O)N=NC4=CC CH$IUPAC: InChI=1S/C22H16N6O9S2/c23-19-18-12(11-17(39(35,36)37)21(22(18)29)27-24-13-4-2-1-3-5-13)10-16(38(32,33)34)20(19)26-25-14-6-8-15(9-7-14)28(30)31/h1-11,29H,23H2,(H,32,33,34)(H,35,36,37) CH$LINK: CAS 3121-74-2 CH$LINK: INCHIKEY HKJKONMZMPUGHJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003597; Organic compounds; Benzenoids; Naphthalenes; Naphthalene sulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734569.txt b/BAFG/MSBNK-BAFG-CSL25011734569.txt index 5b48a7be09c..1311d5e08ed 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734569.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734569.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)N=NC2=C(C3=C(C(=C(C=C3C=C2S(=O)(=O)O)S(=O)(=O)O)N=NC4=CC CH$IUPAC: InChI=1S/C22H16N6O9S2/c23-19-18-12(11-17(39(35,36)37)21(22(18)29)27-24-13-4-2-1-3-5-13)10-16(38(32,33)34)20(19)26-25-14-6-8-15(9-7-14)28(30)31/h1-11,29H,23H2,(H,32,33,34)(H,35,36,37) CH$LINK: CAS 3121-74-2 CH$LINK: INCHIKEY HKJKONMZMPUGHJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003597; Organic compounds; Benzenoids; Naphthalenes; Naphthalene sulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734570.txt b/BAFG/MSBNK-BAFG-CSL25011734570.txt index 306914191f9..3a97bb0bf00 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734570.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734570.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)N=NC2=C(C3=C(C(=C(C=C3C=C2S(=O)(=O)O)S(=O)(=O)O)N=NC4=CC CH$IUPAC: InChI=1S/C22H16N6O9S2/c23-19-18-12(11-17(39(35,36)37)21(22(18)29)27-24-13-4-2-1-3-5-13)10-16(38(32,33)34)20(19)26-25-14-6-8-15(9-7-14)28(30)31/h1-11,29H,23H2,(H,32,33,34)(H,35,36,37) CH$LINK: CAS 3121-74-2 CH$LINK: INCHIKEY HKJKONMZMPUGHJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003597; Organic compounds; Benzenoids; Naphthalenes; Naphthalene sulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734571.txt b/BAFG/MSBNK-BAFG-CSL25011734571.txt index 01ed2842c01..c4e2f8bdc21 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734571.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734571.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)N=NC2=C(C3=C(C(=C(C=C3C=C2S(=O)(=O)O)S(=O)(=O)O)N=NC4=CC CH$IUPAC: InChI=1S/C22H16N6O9S2/c23-19-18-12(11-17(39(35,36)37)21(22(18)29)27-24-13-4-2-1-3-5-13)10-16(38(32,33)34)20(19)26-25-14-6-8-15(9-7-14)28(30)31/h1-11,29H,23H2,(H,32,33,34)(H,35,36,37) CH$LINK: CAS 3121-74-2 CH$LINK: INCHIKEY HKJKONMZMPUGHJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003597; Organic compounds; Benzenoids; Naphthalenes; Naphthalene sulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734572.txt b/BAFG/MSBNK-BAFG-CSL25011734572.txt index d1177469aa6..df7c3423d18 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734572.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734572.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)N=NC2=C(C3=C(C(=C(C=C3C=C2S(=O)(=O)O)S(=O)(=O)O)N=NC4=CC CH$IUPAC: InChI=1S/C22H16N6O9S2/c23-19-18-12(11-17(39(35,36)37)21(22(18)29)27-24-13-4-2-1-3-5-13)10-16(38(32,33)34)20(19)26-25-14-6-8-15(9-7-14)28(30)31/h1-11,29H,23H2,(H,32,33,34)(H,35,36,37) CH$LINK: CAS 3121-74-2 CH$LINK: INCHIKEY HKJKONMZMPUGHJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003597; Organic compounds; Benzenoids; Naphthalenes; Naphthalene sulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734573.txt b/BAFG/MSBNK-BAFG-CSL25011734573.txt index 5004fbb3924..7a3d6764fce 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734573.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734573.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)N=NC2=C(C3=C(C(=C(C=C3C=C2S(=O)(=O)O)S(=O)(=O)O)N=NC4=CC CH$IUPAC: InChI=1S/C22H16N6O9S2/c23-19-18-12(11-17(39(35,36)37)21(22(18)29)27-24-13-4-2-1-3-5-13)10-16(38(32,33)34)20(19)26-25-14-6-8-15(9-7-14)28(30)31/h1-11,29H,23H2,(H,32,33,34)(H,35,36,37) CH$LINK: CAS 3121-74-2 CH$LINK: INCHIKEY HKJKONMZMPUGHJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003597; Organic compounds; Benzenoids; Naphthalenes; Naphthalene sulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734574.txt b/BAFG/MSBNK-BAFG-CSL25011734574.txt index cbf17f19ae3..74cf906e2ad 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734574.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734574.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)N=NC2=C(C3=C(C(=C(C=C3C=C2S(=O)(=O)O)S(=O)(=O)O)N=NC4=CC CH$IUPAC: InChI=1S/C22H16N6O9S2/c23-19-18-12(11-17(39(35,36)37)21(22(18)29)27-24-13-4-2-1-3-5-13)10-16(38(32,33)34)20(19)26-25-14-6-8-15(9-7-14)28(30)31/h1-11,29H,23H2,(H,32,33,34)(H,35,36,37) CH$LINK: CAS 3121-74-2 CH$LINK: INCHIKEY HKJKONMZMPUGHJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003597; Organic compounds; Benzenoids; Naphthalenes; Naphthalene sulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734575.txt b/BAFG/MSBNK-BAFG-CSL25011734575.txt index 37b474dce18..a654b7359c1 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734575.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734575.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)N=NC2=C(C3=C(C(=C(C=C3C=C2S(=O)(=O)O)S(=O)(=O)O)N=NC4=CC CH$IUPAC: InChI=1S/C22H16N6O9S2/c23-19-18-12(11-17(39(35,36)37)21(22(18)29)27-24-13-4-2-1-3-5-13)10-16(38(32,33)34)20(19)26-25-14-6-8-15(9-7-14)28(30)31/h1-11,29H,23H2,(H,32,33,34)(H,35,36,37) CH$LINK: CAS 3121-74-2 CH$LINK: INCHIKEY HKJKONMZMPUGHJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003597; Organic compounds; Benzenoids; Naphthalenes; Naphthalene sulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734576.txt b/BAFG/MSBNK-BAFG-CSL25011734576.txt index 88a574950c6..6f71bd6eddd 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734576.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734576.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)N=NC2=C(C3=C(C(=C(C=C3C=C2S(=O)(=O)O)S(=O)(=O)O)N=NC4=CC CH$IUPAC: InChI=1S/C22H16N6O9S2/c23-19-18-12(11-17(39(35,36)37)21(22(18)29)27-24-13-4-2-1-3-5-13)10-16(38(32,33)34)20(19)26-25-14-6-8-15(9-7-14)28(30)31/h1-11,29H,23H2,(H,32,33,34)(H,35,36,37) CH$LINK: CAS 3121-74-2 CH$LINK: INCHIKEY HKJKONMZMPUGHJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003597; Organic compounds; Benzenoids; Naphthalenes; Naphthalene sulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734577.txt b/BAFG/MSBNK-BAFG-CSL25011734577.txt index 3db1048df49..95e9d448392 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734577.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734577.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)N=NC2=C(C3=C(C(=C(C=C3C=C2S(=O)(=O)O)S(=O)(=O)O)N=NC4=CC CH$IUPAC: InChI=1S/C22H16N6O9S2/c23-19-18-12(11-17(39(35,36)37)21(22(18)29)27-24-13-4-2-1-3-5-13)10-16(38(32,33)34)20(19)26-25-14-6-8-15(9-7-14)28(30)31/h1-11,29H,23H2,(H,32,33,34)(H,35,36,37) CH$LINK: CAS 3121-74-2 CH$LINK: INCHIKEY HKJKONMZMPUGHJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003597; Organic compounds; Benzenoids; Naphthalenes; Naphthalene sulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734578.txt b/BAFG/MSBNK-BAFG-CSL25011734578.txt index ee334da74d8..b6a27dfe246 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734578.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734578.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)N=NC2=C(C3=C(C(=C(C=C3C=C2S(=O)(=O)O)S(=O)(=O)O)N=NC4=CC CH$IUPAC: InChI=1S/C22H16N6O9S2/c23-19-18-12(11-17(39(35,36)37)21(22(18)29)27-24-13-4-2-1-3-5-13)10-16(38(32,33)34)20(19)26-25-14-6-8-15(9-7-14)28(30)31/h1-11,29H,23H2,(H,32,33,34)(H,35,36,37) CH$LINK: CAS 3121-74-2 CH$LINK: INCHIKEY HKJKONMZMPUGHJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003597; Organic compounds; Benzenoids; Naphthalenes; Naphthalene sulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734579.txt b/BAFG/MSBNK-BAFG-CSL25011734579.txt index e6a121b48d1..111e9845d3b 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734579.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734579.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)N=NC2=C(C3=C(C(=C(C=C3C=C2S(=O)(=O)O)S(=O)(=O)O)N=NC4=CC CH$IUPAC: InChI=1S/C22H16N6O9S2/c23-19-18-12(11-17(39(35,36)37)21(22(18)29)27-24-13-4-2-1-3-5-13)10-16(38(32,33)34)20(19)26-25-14-6-8-15(9-7-14)28(30)31/h1-11,29H,23H2,(H,32,33,34)(H,35,36,37) CH$LINK: CAS 3121-74-2 CH$LINK: INCHIKEY HKJKONMZMPUGHJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003597; Organic compounds; Benzenoids; Naphthalenes; Naphthalene sulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734580.txt b/BAFG/MSBNK-BAFG-CSL25011734580.txt index 9b4cf0468e7..5b161f672f9 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734580.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734580.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)N=NC2=C(C3=C(C(=C(C=C3C=C2S(=O)(=O)O)S(=O)(=O)O)N=NC4=CC CH$IUPAC: InChI=1S/C22H16N6O9S2/c23-19-18-12(11-17(39(35,36)37)21(22(18)29)27-24-13-4-2-1-3-5-13)10-16(38(32,33)34)20(19)26-25-14-6-8-15(9-7-14)28(30)31/h1-11,29H,23H2,(H,32,33,34)(H,35,36,37) CH$LINK: CAS 3121-74-2 CH$LINK: INCHIKEY HKJKONMZMPUGHJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003597; Organic compounds; Benzenoids; Naphthalenes; Naphthalene sulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734581.txt b/BAFG/MSBNK-BAFG-CSL25011734581.txt index 2189ea57a58..5739edd2527 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734581.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734581.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=CC=C1N=NC2=C(C=CC3=C2C=CC(=C3)S(=O)(=O)O)O)S(=O)(=O)O CH$IUPAC: InChI=1S/C16H12N2O7S2/c19-15-8-1-10-9-13(27(23,24)25)6-7-14(10)16(15)18-17-11-2-4-12(5-3-11)26(20,21)22/h1-9,19H,(H,20,21,22)(H,23,24,25) CH$LINK: CAS 5859-11-0 CH$LINK: INCHIKEY KEYWXKLGZZGHMT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003597; Organic compounds; Benzenoids; Naphthalenes; Naphthalene sulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734582.txt b/BAFG/MSBNK-BAFG-CSL25011734582.txt index fcc171e3eae..c2585e1d348 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734582.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734582.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=CC=C1N=NC2=C(C=CC3=C2C=CC(=C3)S(=O)(=O)O)O)S(=O)(=O)O CH$IUPAC: InChI=1S/C16H12N2O7S2/c19-15-8-1-10-9-13(27(23,24)25)6-7-14(10)16(15)18-17-11-2-4-12(5-3-11)26(20,21)22/h1-9,19H,(H,20,21,22)(H,23,24,25) CH$LINK: CAS 5859-11-0 CH$LINK: INCHIKEY KEYWXKLGZZGHMT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003597; Organic compounds; Benzenoids; Naphthalenes; Naphthalene sulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734583.txt b/BAFG/MSBNK-BAFG-CSL25011734583.txt index 3f43193305a..3b5612dc691 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734583.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734583.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=CC=C1N=NC2=C(C=CC3=C2C=CC(=C3)S(=O)(=O)O)O)S(=O)(=O)O CH$IUPAC: InChI=1S/C16H12N2O7S2/c19-15-8-1-10-9-13(27(23,24)25)6-7-14(10)16(15)18-17-11-2-4-12(5-3-11)26(20,21)22/h1-9,19H,(H,20,21,22)(H,23,24,25) CH$LINK: CAS 5859-11-0 CH$LINK: INCHIKEY KEYWXKLGZZGHMT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003597; Organic compounds; Benzenoids; Naphthalenes; Naphthalene sulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734584.txt b/BAFG/MSBNK-BAFG-CSL25011734584.txt index 5809ed31cdf..dc5eb3d6498 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734584.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734584.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=CC=C1N=NC2=C(C=CC3=C2C=CC(=C3)S(=O)(=O)O)O)S(=O)(=O)O CH$IUPAC: InChI=1S/C16H12N2O7S2/c19-15-8-1-10-9-13(27(23,24)25)6-7-14(10)16(15)18-17-11-2-4-12(5-3-11)26(20,21)22/h1-9,19H,(H,20,21,22)(H,23,24,25) CH$LINK: CAS 5859-11-0 CH$LINK: INCHIKEY KEYWXKLGZZGHMT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003597; Organic compounds; Benzenoids; Naphthalenes; Naphthalene sulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734585.txt b/BAFG/MSBNK-BAFG-CSL25011734585.txt index 1c259d06a0e..4216e855259 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734585.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734585.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=CC=C1N=NC2=C(C=CC3=C2C=CC(=C3)S(=O)(=O)O)O)S(=O)(=O)O CH$IUPAC: InChI=1S/C16H12N2O7S2/c19-15-8-1-10-9-13(27(23,24)25)6-7-14(10)16(15)18-17-11-2-4-12(5-3-11)26(20,21)22/h1-9,19H,(H,20,21,22)(H,23,24,25) CH$LINK: CAS 5859-11-0 CH$LINK: INCHIKEY KEYWXKLGZZGHMT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003597; Organic compounds; Benzenoids; Naphthalenes; Naphthalene sulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734586.txt b/BAFG/MSBNK-BAFG-CSL25011734586.txt index d548537f750..18e833e8071 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734586.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734586.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=CC=C1N=NC2=C(C=CC3=C2C=CC(=C3)S(=O)(=O)O)O)S(=O)(=O)O CH$IUPAC: InChI=1S/C16H12N2O7S2/c19-15-8-1-10-9-13(27(23,24)25)6-7-14(10)16(15)18-17-11-2-4-12(5-3-11)26(20,21)22/h1-9,19H,(H,20,21,22)(H,23,24,25) CH$LINK: CAS 5859-11-0 CH$LINK: INCHIKEY KEYWXKLGZZGHMT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003597; Organic compounds; Benzenoids; Naphthalenes; Naphthalene sulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734587.txt b/BAFG/MSBNK-BAFG-CSL25011734587.txt index df91c2524da..55d77186f18 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734587.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734587.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=CC=C1N=NC2=C(C=CC3=C2C=CC(=C3)S(=O)(=O)O)O)S(=O)(=O)O CH$IUPAC: InChI=1S/C16H12N2O7S2/c19-15-8-1-10-9-13(27(23,24)25)6-7-14(10)16(15)18-17-11-2-4-12(5-3-11)26(20,21)22/h1-9,19H,(H,20,21,22)(H,23,24,25) CH$LINK: CAS 5859-11-0 CH$LINK: INCHIKEY KEYWXKLGZZGHMT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003597; Organic compounds; Benzenoids; Naphthalenes; Naphthalene sulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734588.txt b/BAFG/MSBNK-BAFG-CSL25011734588.txt index 824d90bb7cd..cf7676085b8 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734588.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734588.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=CC=C1N=NC2=C(C=CC3=C2C=CC(=C3)S(=O)(=O)O)O)S(=O)(=O)O CH$IUPAC: InChI=1S/C16H12N2O7S2/c19-15-8-1-10-9-13(27(23,24)25)6-7-14(10)16(15)18-17-11-2-4-12(5-3-11)26(20,21)22/h1-9,19H,(H,20,21,22)(H,23,24,25) CH$LINK: CAS 5859-11-0 CH$LINK: INCHIKEY KEYWXKLGZZGHMT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003597; Organic compounds; Benzenoids; Naphthalenes; Naphthalene sulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734589.txt b/BAFG/MSBNK-BAFG-CSL25011734589.txt index f46d1d88fb4..425e7efaaad 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734589.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734589.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=CC=C1N=NC2=C(C=CC3=C2C=CC(=C3)S(=O)(=O)O)O)S(=O)(=O)O CH$IUPAC: InChI=1S/C16H12N2O7S2/c19-15-8-1-10-9-13(27(23,24)25)6-7-14(10)16(15)18-17-11-2-4-12(5-3-11)26(20,21)22/h1-9,19H,(H,20,21,22)(H,23,24,25) CH$LINK: CAS 5859-11-0 CH$LINK: INCHIKEY KEYWXKLGZZGHMT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003597; Organic compounds; Benzenoids; Naphthalenes; Naphthalene sulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734590.txt b/BAFG/MSBNK-BAFG-CSL25011734590.txt index cf440d95912..80d6cea6747 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734590.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734590.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=CC=C1N=NC2=C(C=CC3=C2C=CC(=C3)S(=O)(=O)O)O)S(=O)(=O)O CH$IUPAC: InChI=1S/C16H12N2O7S2/c19-15-8-1-10-9-13(27(23,24)25)6-7-14(10)16(15)18-17-11-2-4-12(5-3-11)26(20,21)22/h1-9,19H,(H,20,21,22)(H,23,24,25) CH$LINK: CAS 5859-11-0 CH$LINK: INCHIKEY KEYWXKLGZZGHMT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003597; Organic compounds; Benzenoids; Naphthalenes; Naphthalene sulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734591.txt b/BAFG/MSBNK-BAFG-CSL25011734591.txt index e7d2e8b1e24..a4e2162fa4b 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734591.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734591.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=CC=C1N=NC2=C(C=CC3=C2C=CC(=C3)S(=O)(=O)O)O)S(=O)(=O)O CH$IUPAC: InChI=1S/C16H12N2O7S2/c19-15-8-1-10-9-13(27(23,24)25)6-7-14(10)16(15)18-17-11-2-4-12(5-3-11)26(20,21)22/h1-9,19H,(H,20,21,22)(H,23,24,25) CH$LINK: CAS 5859-11-0 CH$LINK: INCHIKEY KEYWXKLGZZGHMT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003597; Organic compounds; Benzenoids; Naphthalenes; Naphthalene sulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734592.txt b/BAFG/MSBNK-BAFG-CSL25011734592.txt index 550300c294f..b9c941dcf22 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734592.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734592.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=CC=C1N=NC2=C(C=CC3=C2C=CC(=C3)S(=O)(=O)O)O)S(=O)(=O)O CH$IUPAC: InChI=1S/C16H12N2O7S2/c19-15-8-1-10-9-13(27(23,24)25)6-7-14(10)16(15)18-17-11-2-4-12(5-3-11)26(20,21)22/h1-9,19H,(H,20,21,22)(H,23,24,25) CH$LINK: CAS 5859-11-0 CH$LINK: INCHIKEY KEYWXKLGZZGHMT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003597; Organic compounds; Benzenoids; Naphthalenes; Naphthalene sulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734593.txt b/BAFG/MSBNK-BAFG-CSL25011734593.txt index f74dd1d9773..1bc384366c0 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734593.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734593.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=CC=C1N=NC2=C(C=CC3=C2C=CC(=C3)S(=O)(=O)O)O)S(=O)(=O)O CH$IUPAC: InChI=1S/C16H12N2O7S2/c19-15-8-1-10-9-13(27(23,24)25)6-7-14(10)16(15)18-17-11-2-4-12(5-3-11)26(20,21)22/h1-9,19H,(H,20,21,22)(H,23,24,25) CH$LINK: CAS 5859-11-0 CH$LINK: INCHIKEY KEYWXKLGZZGHMT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003597; Organic compounds; Benzenoids; Naphthalenes; Naphthalene sulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734594.txt b/BAFG/MSBNK-BAFG-CSL25011734594.txt index ee9e82ad2ca..d7120dd923e 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734594.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734594.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=CC=C1N=NC2=C(C=CC3=C2C=CC(=C3)S(=O)(=O)O)O)S(=O)(=O)O CH$IUPAC: InChI=1S/C16H12N2O7S2/c19-15-8-1-10-9-13(27(23,24)25)6-7-14(10)16(15)18-17-11-2-4-12(5-3-11)26(20,21)22/h1-9,19H,(H,20,21,22)(H,23,24,25) CH$LINK: CAS 5859-11-0 CH$LINK: INCHIKEY KEYWXKLGZZGHMT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003597; Organic compounds; Benzenoids; Naphthalenes; Naphthalene sulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734595.txt b/BAFG/MSBNK-BAFG-CSL25011734595.txt index 09de5abd935..87c9f2992e6 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734595.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734595.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=CC=C1N=NC2=C(C=CC3=C2C=CC(=C3)S(=O)(=O)O)O)S(=O)(=O)O CH$IUPAC: InChI=1S/C16H12N2O7S2/c19-15-8-1-10-9-13(27(23,24)25)6-7-14(10)16(15)18-17-11-2-4-12(5-3-11)26(20,21)22/h1-9,19H,(H,20,21,22)(H,23,24,25) CH$LINK: CAS 5859-11-0 CH$LINK: INCHIKEY KEYWXKLGZZGHMT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003597; Organic compounds; Benzenoids; Naphthalenes; Naphthalene sulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734596.txt b/BAFG/MSBNK-BAFG-CSL25011734596.txt index ded73c2cef6..ab2e72e3737 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734596.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734596.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=CC=C1N=NC2=C(C=CC3=C2C=CC(=C3)S(=O)(=O)O)O)S(=O)(=O)O CH$IUPAC: InChI=1S/C16H12N2O7S2/c19-15-8-1-10-9-13(27(23,24)25)6-7-14(10)16(15)18-17-11-2-4-12(5-3-11)26(20,21)22/h1-9,19H,(H,20,21,22)(H,23,24,25) CH$LINK: CAS 5859-11-0 CH$LINK: INCHIKEY KEYWXKLGZZGHMT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003597; Organic compounds; Benzenoids; Naphthalenes; Naphthalene sulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734597.txt b/BAFG/MSBNK-BAFG-CSL25011734597.txt index 0dfe3dc43d2..e3b5d6a1e08 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734597.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734597.txt @@ -14,6 +14,7 @@ CH$SMILES: CCN(CC)C1=CC(=C(C=C1)N=NC2=C(C=C(C=C2Br)[N+](=O)[O-])[N+](=O)[O-])NC( CH$IUPAC: InChI=1S/C18H19BrN6O5/c1-4-23(5-2)12-6-7-15(16(9-12)20-11(3)26)21-22-18-14(19)8-13(24(27)28)10-17(18)25(29)30/h6-10H,4-5H2,1-3H3,(H,20,26) CH$LINK: CAS 52697-38-8 CH$LINK: INCHIKEY WFFKSTRPZWRBEW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003370; Organic compounds; Organoheterocyclic compounds; Azobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734598.txt b/BAFG/MSBNK-BAFG-CSL25011734598.txt index 5997d955d9b..ac73ad0c691 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734598.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734598.txt @@ -14,6 +14,7 @@ CH$SMILES: CCN(CC)C1=CC(=C(C=C1)N=NC2=C(C=C(C=C2Br)[N+](=O)[O-])[N+](=O)[O-])NC( CH$IUPAC: InChI=1S/C18H19BrN6O5/c1-4-23(5-2)12-6-7-15(16(9-12)20-11(3)26)21-22-18-14(19)8-13(24(27)28)10-17(18)25(29)30/h6-10H,4-5H2,1-3H3,(H,20,26) CH$LINK: CAS 52697-38-8 CH$LINK: INCHIKEY WFFKSTRPZWRBEW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003370; Organic compounds; Organoheterocyclic compounds; Azobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734599.txt b/BAFG/MSBNK-BAFG-CSL25011734599.txt index ddc3b064a9b..b18027540b9 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734599.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734599.txt @@ -14,6 +14,7 @@ CH$SMILES: CCN(CC)C1=CC(=C(C=C1)N=NC2=C(C=C(C=C2Br)[N+](=O)[O-])[N+](=O)[O-])NC( CH$IUPAC: InChI=1S/C18H19BrN6O5/c1-4-23(5-2)12-6-7-15(16(9-12)20-11(3)26)21-22-18-14(19)8-13(24(27)28)10-17(18)25(29)30/h6-10H,4-5H2,1-3H3,(H,20,26) CH$LINK: CAS 52697-38-8 CH$LINK: INCHIKEY WFFKSTRPZWRBEW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003370; Organic compounds; Organoheterocyclic compounds; Azobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734600.txt b/BAFG/MSBNK-BAFG-CSL25011734600.txt index 75c82b1a4cd..22616f1fd1a 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734600.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734600.txt @@ -14,6 +14,7 @@ CH$SMILES: CCN(CC)C1=CC(=C(C=C1)N=NC2=C(C=C(C=C2Br)[N+](=O)[O-])[N+](=O)[O-])NC( CH$IUPAC: InChI=1S/C18H19BrN6O5/c1-4-23(5-2)12-6-7-15(16(9-12)20-11(3)26)21-22-18-14(19)8-13(24(27)28)10-17(18)25(29)30/h6-10H,4-5H2,1-3H3,(H,20,26) CH$LINK: CAS 52697-38-8 CH$LINK: INCHIKEY WFFKSTRPZWRBEW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003370; Organic compounds; Organoheterocyclic compounds; Azobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734601.txt b/BAFG/MSBNK-BAFG-CSL25011734601.txt index ec8118bf8c5..91d159c48fa 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734601.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734601.txt @@ -14,6 +14,7 @@ CH$SMILES: CCN(CC)C1=CC(=C(C=C1)N=NC2=C(C=C(C=C2Br)[N+](=O)[O-])[N+](=O)[O-])NC( CH$IUPAC: InChI=1S/C18H19BrN6O5/c1-4-23(5-2)12-6-7-15(16(9-12)20-11(3)26)21-22-18-14(19)8-13(24(27)28)10-17(18)25(29)30/h6-10H,4-5H2,1-3H3,(H,20,26) CH$LINK: CAS 52697-38-8 CH$LINK: INCHIKEY WFFKSTRPZWRBEW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003370; Organic compounds; Organoheterocyclic compounds; Azobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734602.txt b/BAFG/MSBNK-BAFG-CSL25011734602.txt index 32d985e0d31..7a42a24433d 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734602.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734602.txt @@ -14,6 +14,7 @@ CH$SMILES: CCN(CC)C1=CC(=C(C=C1)N=NC2=C(C=C(C=C2Br)[N+](=O)[O-])[N+](=O)[O-])NC( CH$IUPAC: InChI=1S/C18H19BrN6O5/c1-4-23(5-2)12-6-7-15(16(9-12)20-11(3)26)21-22-18-14(19)8-13(24(27)28)10-17(18)25(29)30/h6-10H,4-5H2,1-3H3,(H,20,26) CH$LINK: CAS 52697-38-8 CH$LINK: INCHIKEY WFFKSTRPZWRBEW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003370; Organic compounds; Organoheterocyclic compounds; Azobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734603.txt b/BAFG/MSBNK-BAFG-CSL25011734603.txt index 1d0efea8bda..b61e13ccdc3 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734603.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734603.txt @@ -14,6 +14,7 @@ CH$SMILES: CCN(CC)C1=CC(=C(C=C1)N=NC2=C(C=C(C=C2Br)[N+](=O)[O-])[N+](=O)[O-])NC( CH$IUPAC: InChI=1S/C18H19BrN6O5/c1-4-23(5-2)12-6-7-15(16(9-12)20-11(3)26)21-22-18-14(19)8-13(24(27)28)10-17(18)25(29)30/h6-10H,4-5H2,1-3H3,(H,20,26) CH$LINK: CAS 52697-38-8 CH$LINK: INCHIKEY WFFKSTRPZWRBEW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003370; Organic compounds; Organoheterocyclic compounds; Azobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734604.txt b/BAFG/MSBNK-BAFG-CSL25011734604.txt index 4e1a373cfe2..ea5a888afe4 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734604.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734604.txt @@ -14,6 +14,7 @@ CH$SMILES: CCN(CC)C1=CC(=C(C=C1)N=NC2=C(C=C(C=C2Br)[N+](=O)[O-])[N+](=O)[O-])NC( CH$IUPAC: InChI=1S/C18H19BrN6O5/c1-4-23(5-2)12-6-7-15(16(9-12)20-11(3)26)21-22-18-14(19)8-13(24(27)28)10-17(18)25(29)30/h6-10H,4-5H2,1-3H3,(H,20,26) CH$LINK: CAS 52697-38-8 CH$LINK: INCHIKEY WFFKSTRPZWRBEW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003370; Organic compounds; Organoheterocyclic compounds; Azobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734605.txt b/BAFG/MSBNK-BAFG-CSL25011734605.txt index f192dc5e494..075011ced0c 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734605.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734605.txt @@ -14,6 +14,7 @@ CH$SMILES: CCN(CC)C1=CC(=C(C=C1)N=NC2=C(C=C(C=C2Br)[N+](=O)[O-])[N+](=O)[O-])NC( CH$IUPAC: InChI=1S/C18H19BrN6O5/c1-4-23(5-2)12-6-7-15(16(9-12)20-11(3)26)21-22-18-14(19)8-13(24(27)28)10-17(18)25(29)30/h6-10H,4-5H2,1-3H3,(H,20,26) CH$LINK: CAS 52697-38-8 CH$LINK: INCHIKEY WFFKSTRPZWRBEW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003370; Organic compounds; Organoheterocyclic compounds; Azobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734606.txt b/BAFG/MSBNK-BAFG-CSL25011734606.txt index 646b774757c..4178ff7d425 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734606.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734606.txt @@ -14,6 +14,7 @@ CH$SMILES: CCN(CC)C1=CC(=C(C=C1)N=NC2=C(C=C(C=C2Br)[N+](=O)[O-])[N+](=O)[O-])NC( CH$IUPAC: InChI=1S/C18H19BrN6O5/c1-4-23(5-2)12-6-7-15(16(9-12)20-11(3)26)21-22-18-14(19)8-13(24(27)28)10-17(18)25(29)30/h6-10H,4-5H2,1-3H3,(H,20,26) CH$LINK: CAS 52697-38-8 CH$LINK: INCHIKEY WFFKSTRPZWRBEW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003370; Organic compounds; Organoheterocyclic compounds; Azobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734607.txt b/BAFG/MSBNK-BAFG-CSL25011734607.txt index 9dbca77d384..4fd997fc10d 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734607.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734607.txt @@ -14,6 +14,7 @@ CH$SMILES: CCN(CC)C1=CC(=C(C=C1)N=NC2=C(C=C(C=C2Br)[N+](=O)[O-])[N+](=O)[O-])NC( CH$IUPAC: InChI=1S/C18H19BrN6O5/c1-4-23(5-2)12-6-7-15(16(9-12)20-11(3)26)21-22-18-14(19)8-13(24(27)28)10-17(18)25(29)30/h6-10H,4-5H2,1-3H3,(H,20,26) CH$LINK: CAS 52697-38-8 CH$LINK: INCHIKEY WFFKSTRPZWRBEW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003370; Organic compounds; Organoheterocyclic compounds; Azobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734608.txt b/BAFG/MSBNK-BAFG-CSL25011734608.txt index d16f11fb0f0..cd81c4f9757 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734608.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734608.txt @@ -14,6 +14,7 @@ CH$SMILES: CCN(CC)C1=CC(=C(C=C1)N=NC2=C(C=C(C=C2Br)[N+](=O)[O-])[N+](=O)[O-])NC( CH$IUPAC: InChI=1S/C18H19BrN6O5/c1-4-23(5-2)12-6-7-15(16(9-12)20-11(3)26)21-22-18-14(19)8-13(24(27)28)10-17(18)25(29)30/h6-10H,4-5H2,1-3H3,(H,20,26) CH$LINK: CAS 52697-38-8 CH$LINK: INCHIKEY WFFKSTRPZWRBEW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003370; Organic compounds; Organoheterocyclic compounds; Azobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734609.txt b/BAFG/MSBNK-BAFG-CSL25011734609.txt index f438cf6bc43..5435f978584 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734609.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734609.txt @@ -14,6 +14,7 @@ CH$SMILES: CCN(CC)C1=CC(=C(C=C1)N=NC2=C(C=C(C=C2Br)[N+](=O)[O-])[N+](=O)[O-])NC( CH$IUPAC: InChI=1S/C18H19BrN6O5/c1-4-23(5-2)12-6-7-15(16(9-12)20-11(3)26)21-22-18-14(19)8-13(24(27)28)10-17(18)25(29)30/h6-10H,4-5H2,1-3H3,(H,20,26) CH$LINK: CAS 52697-38-8 CH$LINK: INCHIKEY WFFKSTRPZWRBEW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003370; Organic compounds; Organoheterocyclic compounds; Azobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734610.txt b/BAFG/MSBNK-BAFG-CSL25011734610.txt index 1e7cabb259d..f28c723a2a1 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734610.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734610.txt @@ -14,6 +14,7 @@ CH$SMILES: CCN(CC)C1=CC(=C(C=C1)N=NC2=C(C=C(C=C2Br)[N+](=O)[O-])[N+](=O)[O-])NC( CH$IUPAC: InChI=1S/C18H19BrN6O5/c1-4-23(5-2)12-6-7-15(16(9-12)20-11(3)26)21-22-18-14(19)8-13(24(27)28)10-17(18)25(29)30/h6-10H,4-5H2,1-3H3,(H,20,26) CH$LINK: CAS 52697-38-8 CH$LINK: INCHIKEY WFFKSTRPZWRBEW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003370; Organic compounds; Organoheterocyclic compounds; Azobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734611.txt b/BAFG/MSBNK-BAFG-CSL25011734611.txt index 888492b6b25..8f34fe04099 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734611.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734611.txt @@ -14,6 +14,7 @@ CH$SMILES: CCN(CC)C1=CC(=C(C=C1)N=NC2=C(C=C(C=C2Br)[N+](=O)[O-])[N+](=O)[O-])NC( CH$IUPAC: InChI=1S/C18H19BrN6O5/c1-4-23(5-2)12-6-7-15(16(9-12)20-11(3)26)21-22-18-14(19)8-13(24(27)28)10-17(18)25(29)30/h6-10H,4-5H2,1-3H3,(H,20,26) CH$LINK: CAS 52697-38-8 CH$LINK: INCHIKEY WFFKSTRPZWRBEW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003370; Organic compounds; Organoheterocyclic compounds; Azobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734612.txt b/BAFG/MSBNK-BAFG-CSL25011734612.txt index 884e3f6869a..835de3c80b1 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734612.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734612.txt @@ -14,6 +14,7 @@ CH$SMILES: CCN(CC)C1=CC(=C(C=C1)N=NC2=C(C=C(C=C2Br)[N+](=O)[O-])[N+](=O)[O-])NC( CH$IUPAC: InChI=1S/C18H19BrN6O5/c1-4-23(5-2)12-6-7-15(16(9-12)20-11(3)26)21-22-18-14(19)8-13(24(27)28)10-17(18)25(29)30/h6-10H,4-5H2,1-3H3,(H,20,26) CH$LINK: CAS 52697-38-8 CH$LINK: INCHIKEY WFFKSTRPZWRBEW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003370; Organic compounds; Organoheterocyclic compounds; Azobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734613.txt b/BAFG/MSBNK-BAFG-CSL25011734613.txt index 5bf87136f60..d89fd246cea 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734613.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734613.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=O)C3=CC(=C(C(=C3C2=O)O)O)S(=O)(=O)O CH$IUPAC: InChI=1S/C14H8O7S/c15-11-6-3-1-2-4-7(6)12(16)10-8(11)5-9(22(19,20)21)13(17)14(10)18/h1-5,17-18H,(H,19,20,21) CH$LINK: CAS 83-61-4 CH$LINK: INCHIKEY JKYKXTRKURYNGW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000151; Organic compounds; Benzenoids; Anthracenes; Anthraquinones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734614.txt b/BAFG/MSBNK-BAFG-CSL25011734614.txt index e1bec8b6315..324de95e892 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734614.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734614.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=O)C3=CC(=C(C(=C3C2=O)O)O)S(=O)(=O)O CH$IUPAC: InChI=1S/C14H8O7S/c15-11-6-3-1-2-4-7(6)12(16)10-8(11)5-9(22(19,20)21)13(17)14(10)18/h1-5,17-18H,(H,19,20,21) CH$LINK: CAS 83-61-4 CH$LINK: INCHIKEY JKYKXTRKURYNGW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000151; Organic compounds; Benzenoids; Anthracenes; Anthraquinones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734615.txt b/BAFG/MSBNK-BAFG-CSL25011734615.txt index 71e30a74739..83ba18f0811 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734615.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734615.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=O)C3=CC(=C(C(=C3C2=O)O)O)S(=O)(=O)O CH$IUPAC: InChI=1S/C14H8O7S/c15-11-6-3-1-2-4-7(6)12(16)10-8(11)5-9(22(19,20)21)13(17)14(10)18/h1-5,17-18H,(H,19,20,21) CH$LINK: CAS 83-61-4 CH$LINK: INCHIKEY JKYKXTRKURYNGW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000151; Organic compounds; Benzenoids; Anthracenes; Anthraquinones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734616.txt b/BAFG/MSBNK-BAFG-CSL25011734616.txt index e7b31d629e5..e236e4d1533 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734616.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734616.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=O)C3=CC(=C(C(=C3C2=O)O)O)S(=O)(=O)O CH$IUPAC: InChI=1S/C14H8O7S/c15-11-6-3-1-2-4-7(6)12(16)10-8(11)5-9(22(19,20)21)13(17)14(10)18/h1-5,17-18H,(H,19,20,21) CH$LINK: CAS 83-61-4 CH$LINK: INCHIKEY JKYKXTRKURYNGW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000151; Organic compounds; Benzenoids; Anthracenes; Anthraquinones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734617.txt b/BAFG/MSBNK-BAFG-CSL25011734617.txt index 9476635e9e5..42ffe6dbb60 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734617.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734617.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=O)C3=CC(=C(C(=C3C2=O)O)O)S(=O)(=O)O CH$IUPAC: InChI=1S/C14H8O7S/c15-11-6-3-1-2-4-7(6)12(16)10-8(11)5-9(22(19,20)21)13(17)14(10)18/h1-5,17-18H,(H,19,20,21) CH$LINK: CAS 83-61-4 CH$LINK: INCHIKEY JKYKXTRKURYNGW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000151; Organic compounds; Benzenoids; Anthracenes; Anthraquinones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734618.txt b/BAFG/MSBNK-BAFG-CSL25011734618.txt index cca2ac310b6..2e81c4bb1db 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734618.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734618.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=O)C3=CC(=C(C(=C3C2=O)O)O)S(=O)(=O)O CH$IUPAC: InChI=1S/C14H8O7S/c15-11-6-3-1-2-4-7(6)12(16)10-8(11)5-9(22(19,20)21)13(17)14(10)18/h1-5,17-18H,(H,19,20,21) CH$LINK: CAS 83-61-4 CH$LINK: INCHIKEY JKYKXTRKURYNGW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000151; Organic compounds; Benzenoids; Anthracenes; Anthraquinones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734619.txt b/BAFG/MSBNK-BAFG-CSL25011734619.txt index ea1af3a768f..5130bf56539 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734619.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734619.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=O)C3=CC(=C(C(=C3C2=O)O)O)S(=O)(=O)O CH$IUPAC: InChI=1S/C14H8O7S/c15-11-6-3-1-2-4-7(6)12(16)10-8(11)5-9(22(19,20)21)13(17)14(10)18/h1-5,17-18H,(H,19,20,21) CH$LINK: CAS 83-61-4 CH$LINK: INCHIKEY JKYKXTRKURYNGW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000151; Organic compounds; Benzenoids; Anthracenes; Anthraquinones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734620.txt b/BAFG/MSBNK-BAFG-CSL25011734620.txt index fda2066a7f3..516a54d3e88 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734620.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734620.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=O)C3=CC(=C(C(=C3C2=O)O)O)S(=O)(=O)O CH$IUPAC: InChI=1S/C14H8O7S/c15-11-6-3-1-2-4-7(6)12(16)10-8(11)5-9(22(19,20)21)13(17)14(10)18/h1-5,17-18H,(H,19,20,21) CH$LINK: CAS 83-61-4 CH$LINK: INCHIKEY JKYKXTRKURYNGW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000151; Organic compounds; Benzenoids; Anthracenes; Anthraquinones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734621.txt b/BAFG/MSBNK-BAFG-CSL25011734621.txt index 390a6a1ce59..e9b7303e249 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734621.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734621.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=O)C3=CC(=C(C(=C3C2=O)O)O)S(=O)(=O)O CH$IUPAC: InChI=1S/C14H8O7S/c15-11-6-3-1-2-4-7(6)12(16)10-8(11)5-9(22(19,20)21)13(17)14(10)18/h1-5,17-18H,(H,19,20,21) CH$LINK: CAS 83-61-4 CH$LINK: INCHIKEY JKYKXTRKURYNGW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000151; Organic compounds; Benzenoids; Anthracenes; Anthraquinones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734622.txt b/BAFG/MSBNK-BAFG-CSL25011734622.txt index 81bc760e97f..2bf5770ca15 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734622.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734622.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=O)C3=CC(=C(C(=C3C2=O)O)O)S(=O)(=O)O CH$IUPAC: InChI=1S/C14H8O7S/c15-11-6-3-1-2-4-7(6)12(16)10-8(11)5-9(22(19,20)21)13(17)14(10)18/h1-5,17-18H,(H,19,20,21) CH$LINK: CAS 83-61-4 CH$LINK: INCHIKEY JKYKXTRKURYNGW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000151; Organic compounds; Benzenoids; Anthracenes; Anthraquinones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734623.txt b/BAFG/MSBNK-BAFG-CSL25011734623.txt index d4465ceb188..2946a66b559 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734623.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734623.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=O)C3=CC(=C(C(=C3C2=O)O)O)S(=O)(=O)O CH$IUPAC: InChI=1S/C14H8O7S/c15-11-6-3-1-2-4-7(6)12(16)10-8(11)5-9(22(19,20)21)13(17)14(10)18/h1-5,17-18H,(H,19,20,21) CH$LINK: CAS 83-61-4 CH$LINK: INCHIKEY JKYKXTRKURYNGW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000151; Organic compounds; Benzenoids; Anthracenes; Anthraquinones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734624.txt b/BAFG/MSBNK-BAFG-CSL25011734624.txt index 99e6abd1c32..6b499f4499a 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734624.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734624.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=O)C3=CC(=C(C(=C3C2=O)O)O)S(=O)(=O)O CH$IUPAC: InChI=1S/C14H8O7S/c15-11-6-3-1-2-4-7(6)12(16)10-8(11)5-9(22(19,20)21)13(17)14(10)18/h1-5,17-18H,(H,19,20,21) CH$LINK: CAS 83-61-4 CH$LINK: INCHIKEY JKYKXTRKURYNGW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000151; Organic compounds; Benzenoids; Anthracenes; Anthraquinones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734625.txt b/BAFG/MSBNK-BAFG-CSL25011734625.txt index b445ce17616..f2a8229d1f6 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734625.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734625.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=O)C3=CC(=C(C(=C3C2=O)O)O)S(=O)(=O)O CH$IUPAC: InChI=1S/C14H8O7S/c15-11-6-3-1-2-4-7(6)12(16)10-8(11)5-9(22(19,20)21)13(17)14(10)18/h1-5,17-18H,(H,19,20,21) CH$LINK: CAS 83-61-4 CH$LINK: INCHIKEY JKYKXTRKURYNGW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000151; Organic compounds; Benzenoids; Anthracenes; Anthraquinones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734626.txt b/BAFG/MSBNK-BAFG-CSL25011734626.txt index 864f12a1efe..b421decea0b 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734626.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734626.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=O)C3=CC(=C(C(=C3C2=O)O)O)S(=O)(=O)O CH$IUPAC: InChI=1S/C14H8O7S/c15-11-6-3-1-2-4-7(6)12(16)10-8(11)5-9(22(19,20)21)13(17)14(10)18/h1-5,17-18H,(H,19,20,21) CH$LINK: CAS 83-61-4 CH$LINK: INCHIKEY JKYKXTRKURYNGW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000151; Organic compounds; Benzenoids; Anthracenes; Anthraquinones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734627.txt b/BAFG/MSBNK-BAFG-CSL25011734627.txt index 2d406531704..3a94ce45a06 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734627.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734627.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=O)C3=CC(=C(C(=C3C2=O)O)O)S(=O)(=O)O CH$IUPAC: InChI=1S/C14H8O7S/c15-11-6-3-1-2-4-7(6)12(16)10-8(11)5-9(22(19,20)21)13(17)14(10)18/h1-5,17-18H,(H,19,20,21) CH$LINK: CAS 83-61-4 CH$LINK: INCHIKEY JKYKXTRKURYNGW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000151; Organic compounds; Benzenoids; Anthracenes; Anthraquinones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734628.txt b/BAFG/MSBNK-BAFG-CSL25011734628.txt index abb60adc347..69084e8c388 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734628.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734628.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=O)C3=CC(=C(C(=C3C2=O)O)O)S(=O)(=O)O CH$IUPAC: InChI=1S/C14H8O7S/c15-11-6-3-1-2-4-7(6)12(16)10-8(11)5-9(22(19,20)21)13(17)14(10)18/h1-5,17-18H,(H,19,20,21) CH$LINK: CAS 83-61-4 CH$LINK: INCHIKEY JKYKXTRKURYNGW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000151; Organic compounds; Benzenoids; Anthracenes; Anthraquinones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734629.txt b/BAFG/MSBNK-BAFG-CSL25011734629.txt index 80c5da44894..db7f2bdb7da 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734629.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734629.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=CC(=C1)[N+](=O)[O-])N=NC2=CC(=C(C=C2)O)C(=O)O CH$IUPAC: InChI=1S/C13H9N3O5/c17-12-5-4-9(7-11(12)13(18)19)15-14-8-2-1-3-10(6-8)16(20)21/h1-7,17H,(H,18,19) CH$LINK: CAS 6283-26-7 CH$LINK: INCHIKEY LJOXBIGRIKPBSQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003370; Organic compounds; Organoheterocyclic compounds; Azobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734630.txt b/BAFG/MSBNK-BAFG-CSL25011734630.txt index 706a67101c3..18456f0b136 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734630.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734630.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=CC(=C1)[N+](=O)[O-])N=NC2=CC(=C(C=C2)O)C(=O)O CH$IUPAC: InChI=1S/C13H9N3O5/c17-12-5-4-9(7-11(12)13(18)19)15-14-8-2-1-3-10(6-8)16(20)21/h1-7,17H,(H,18,19) CH$LINK: CAS 6283-26-7 CH$LINK: INCHIKEY LJOXBIGRIKPBSQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003370; Organic compounds; Organoheterocyclic compounds; Azobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734631.txt b/BAFG/MSBNK-BAFG-CSL25011734631.txt index 8ffd435170c..75fa42c2b93 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734631.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734631.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=CC(=C1)[N+](=O)[O-])N=NC2=CC(=C(C=C2)O)C(=O)O CH$IUPAC: InChI=1S/C13H9N3O5/c17-12-5-4-9(7-11(12)13(18)19)15-14-8-2-1-3-10(6-8)16(20)21/h1-7,17H,(H,18,19) CH$LINK: CAS 6283-26-7 CH$LINK: INCHIKEY LJOXBIGRIKPBSQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003370; Organic compounds; Organoheterocyclic compounds; Azobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734632.txt b/BAFG/MSBNK-BAFG-CSL25011734632.txt index 7d9b97e5469..fd6ae3e0ea8 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734632.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734632.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=CC(=C1)[N+](=O)[O-])N=NC2=CC(=C(C=C2)O)C(=O)O CH$IUPAC: InChI=1S/C13H9N3O5/c17-12-5-4-9(7-11(12)13(18)19)15-14-8-2-1-3-10(6-8)16(20)21/h1-7,17H,(H,18,19) CH$LINK: CAS 6283-26-7 CH$LINK: INCHIKEY LJOXBIGRIKPBSQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003370; Organic compounds; Organoheterocyclic compounds; Azobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734633.txt b/BAFG/MSBNK-BAFG-CSL25011734633.txt index c9818b2f173..c8240730b78 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734633.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734633.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=CC(=C1)[N+](=O)[O-])N=NC2=CC(=C(C=C2)O)C(=O)O CH$IUPAC: InChI=1S/C13H9N3O5/c17-12-5-4-9(7-11(12)13(18)19)15-14-8-2-1-3-10(6-8)16(20)21/h1-7,17H,(H,18,19) CH$LINK: CAS 6283-26-7 CH$LINK: INCHIKEY LJOXBIGRIKPBSQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003370; Organic compounds; Organoheterocyclic compounds; Azobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734634.txt b/BAFG/MSBNK-BAFG-CSL25011734634.txt index 9342336063c..55312b4ef1a 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734634.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734634.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=CC(=C1)[N+](=O)[O-])N=NC2=CC(=C(C=C2)O)C(=O)O CH$IUPAC: InChI=1S/C13H9N3O5/c17-12-5-4-9(7-11(12)13(18)19)15-14-8-2-1-3-10(6-8)16(20)21/h1-7,17H,(H,18,19) CH$LINK: CAS 6283-26-7 CH$LINK: INCHIKEY LJOXBIGRIKPBSQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003370; Organic compounds; Organoheterocyclic compounds; Azobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734635.txt b/BAFG/MSBNK-BAFG-CSL25011734635.txt index 9f1c665d9ab..3aac3589dd3 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734635.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734635.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=CC(=C1)[N+](=O)[O-])N=NC2=CC(=C(C=C2)O)C(=O)O CH$IUPAC: InChI=1S/C13H9N3O5/c17-12-5-4-9(7-11(12)13(18)19)15-14-8-2-1-3-10(6-8)16(20)21/h1-7,17H,(H,18,19) CH$LINK: CAS 6283-26-7 CH$LINK: INCHIKEY LJOXBIGRIKPBSQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003370; Organic compounds; Organoheterocyclic compounds; Azobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734636.txt b/BAFG/MSBNK-BAFG-CSL25011734636.txt index 9aaf580ce58..5cfb6445175 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734636.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734636.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=CC(=C1)[N+](=O)[O-])N=NC2=CC(=C(C=C2)O)C(=O)O CH$IUPAC: InChI=1S/C13H9N3O5/c17-12-5-4-9(7-11(12)13(18)19)15-14-8-2-1-3-10(6-8)16(20)21/h1-7,17H,(H,18,19) CH$LINK: CAS 6283-26-7 CH$LINK: INCHIKEY LJOXBIGRIKPBSQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003370; Organic compounds; Organoheterocyclic compounds; Azobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734637.txt b/BAFG/MSBNK-BAFG-CSL25011734637.txt index 1928f62c36b..ca9af5713d5 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734637.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734637.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=CC(=C1)[N+](=O)[O-])N=NC2=CC(=C(C=C2)O)C(=O)O CH$IUPAC: InChI=1S/C13H9N3O5/c17-12-5-4-9(7-11(12)13(18)19)15-14-8-2-1-3-10(6-8)16(20)21/h1-7,17H,(H,18,19) CH$LINK: CAS 6283-26-7 CH$LINK: INCHIKEY LJOXBIGRIKPBSQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003370; Organic compounds; Organoheterocyclic compounds; Azobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734638.txt b/BAFG/MSBNK-BAFG-CSL25011734638.txt index 2b4b475eec9..84fcf8c2971 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734638.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734638.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=CC(=C1)[N+](=O)[O-])N=NC2=CC(=C(C=C2)O)C(=O)O CH$IUPAC: InChI=1S/C13H9N3O5/c17-12-5-4-9(7-11(12)13(18)19)15-14-8-2-1-3-10(6-8)16(20)21/h1-7,17H,(H,18,19) CH$LINK: CAS 6283-26-7 CH$LINK: INCHIKEY LJOXBIGRIKPBSQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003370; Organic compounds; Organoheterocyclic compounds; Azobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734639.txt b/BAFG/MSBNK-BAFG-CSL25011734639.txt index 79eaee46389..ef66a3e74ca 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734639.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734639.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=CC(=C1)[N+](=O)[O-])N=NC2=CC(=C(C=C2)O)C(=O)O CH$IUPAC: InChI=1S/C13H9N3O5/c17-12-5-4-9(7-11(12)13(18)19)15-14-8-2-1-3-10(6-8)16(20)21/h1-7,17H,(H,18,19) CH$LINK: CAS 6283-26-7 CH$LINK: INCHIKEY LJOXBIGRIKPBSQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003370; Organic compounds; Organoheterocyclic compounds; Azobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734640.txt b/BAFG/MSBNK-BAFG-CSL25011734640.txt index 386b0c71432..27e2226eb83 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734640.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734640.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=CC(=C1)[N+](=O)[O-])N=NC2=CC(=C(C=C2)O)C(=O)O CH$IUPAC: InChI=1S/C13H9N3O5/c17-12-5-4-9(7-11(12)13(18)19)15-14-8-2-1-3-10(6-8)16(20)21/h1-7,17H,(H,18,19) CH$LINK: CAS 6283-26-7 CH$LINK: INCHIKEY LJOXBIGRIKPBSQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003370; Organic compounds; Organoheterocyclic compounds; Azobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734641.txt b/BAFG/MSBNK-BAFG-CSL25011734641.txt index 00c1c3ec5c7..3f9fabd33ff 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734641.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734641.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=CC(=C1)[N+](=O)[O-])N=NC2=CC(=C(C=C2)O)C(=O)O CH$IUPAC: InChI=1S/C13H9N3O5/c17-12-5-4-9(7-11(12)13(18)19)15-14-8-2-1-3-10(6-8)16(20)21/h1-7,17H,(H,18,19) CH$LINK: CAS 6283-26-7 CH$LINK: INCHIKEY LJOXBIGRIKPBSQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003370; Organic compounds; Organoheterocyclic compounds; Azobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734642.txt b/BAFG/MSBNK-BAFG-CSL25011734642.txt index 095fe383fd0..2542aa35b4b 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734642.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734642.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=CC(=C1)[N+](=O)[O-])N=NC2=CC(=C(C=C2)O)C(=O)O CH$IUPAC: InChI=1S/C13H9N3O5/c17-12-5-4-9(7-11(12)13(18)19)15-14-8-2-1-3-10(6-8)16(20)21/h1-7,17H,(H,18,19) CH$LINK: CAS 6283-26-7 CH$LINK: INCHIKEY LJOXBIGRIKPBSQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003370; Organic compounds; Organoheterocyclic compounds; Azobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734643.txt b/BAFG/MSBNK-BAFG-CSL25011734643.txt index b123e54f3bf..13add50e678 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734643.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734643.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=CC(=C1)[N+](=O)[O-])N=NC2=CC(=C(C=C2)O)C(=O)O CH$IUPAC: InChI=1S/C13H9N3O5/c17-12-5-4-9(7-11(12)13(18)19)15-14-8-2-1-3-10(6-8)16(20)21/h1-7,17H,(H,18,19) CH$LINK: CAS 6283-26-7 CH$LINK: INCHIKEY LJOXBIGRIKPBSQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003370; Organic compounds; Organoheterocyclic compounds; Azobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734644.txt b/BAFG/MSBNK-BAFG-CSL25011734644.txt index 460ea1c87e9..65569ef7b40 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734644.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734644.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=CC(=C1)[N+](=O)[O-])N=NC2=CC(=C(C=C2)O)C(=O)O CH$IUPAC: InChI=1S/C13H9N3O5/c17-12-5-4-9(7-11(12)13(18)19)15-14-8-2-1-3-10(6-8)16(20)21/h1-7,17H,(H,18,19) CH$LINK: CAS 6283-26-7 CH$LINK: INCHIKEY LJOXBIGRIKPBSQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003370; Organic compounds; Organoheterocyclic compounds; Azobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734645.txt b/BAFG/MSBNK-BAFG-CSL25011734645.txt index 154a40f4cd8..39c3647bbb4 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734645.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734645.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(=O)NC1=CC2=C(C(=C(C=C2C=C1)S(=O)(=O)O)N=NC3=CC=C(C=C3)S(=O)(=O)CCO CH$IUPAC: InChI=1S/C20H19N3O11S3/c1-12(24)21-15-3-2-13-10-18(36(28,29)30)19(20(25)17(13)11-15)23-22-14-4-6-16(7-5-14)35(26,27)9-8-34-37(31,32)33/h2-7,10-11,25H,8-9H2,1H3,(H,21,24)(H,28,29,30)(H,31,32,33) CH$LINK: CAS 109603-48-7 CH$LINK: INCHIKEY INOIOAWTVPHTCJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003597; Organic compounds; Benzenoids; Naphthalenes; Naphthalene sulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734646.txt b/BAFG/MSBNK-BAFG-CSL25011734646.txt index d5e8728fa84..ebd29b2f38e 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734646.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734646.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(=O)NC1=CC2=C(C(=C(C=C2C=C1)S(=O)(=O)O)N=NC3=CC=C(C=C3)S(=O)(=O)CCO CH$IUPAC: InChI=1S/C20H19N3O11S3/c1-12(24)21-15-3-2-13-10-18(36(28,29)30)19(20(25)17(13)11-15)23-22-14-4-6-16(7-5-14)35(26,27)9-8-34-37(31,32)33/h2-7,10-11,25H,8-9H2,1H3,(H,21,24)(H,28,29,30)(H,31,32,33) CH$LINK: CAS 109603-48-7 CH$LINK: INCHIKEY INOIOAWTVPHTCJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003597; Organic compounds; Benzenoids; Naphthalenes; Naphthalene sulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734647.txt b/BAFG/MSBNK-BAFG-CSL25011734647.txt index 20367be88ba..6a047a7ab44 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734647.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734647.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(=O)NC1=CC2=C(C(=C(C=C2C=C1)S(=O)(=O)O)N=NC3=CC=C(C=C3)S(=O)(=O)CCO CH$IUPAC: InChI=1S/C20H19N3O11S3/c1-12(24)21-15-3-2-13-10-18(36(28,29)30)19(20(25)17(13)11-15)23-22-14-4-6-16(7-5-14)35(26,27)9-8-34-37(31,32)33/h2-7,10-11,25H,8-9H2,1H3,(H,21,24)(H,28,29,30)(H,31,32,33) CH$LINK: CAS 109603-48-7 CH$LINK: INCHIKEY INOIOAWTVPHTCJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003597; Organic compounds; Benzenoids; Naphthalenes; Naphthalene sulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734648.txt b/BAFG/MSBNK-BAFG-CSL25011734648.txt index cee9e998af5..d96e69c7260 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734648.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734648.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(=O)NC1=CC2=C(C(=C(C=C2C=C1)S(=O)(=O)O)N=NC3=CC=C(C=C3)S(=O)(=O)CCO CH$IUPAC: InChI=1S/C20H19N3O11S3/c1-12(24)21-15-3-2-13-10-18(36(28,29)30)19(20(25)17(13)11-15)23-22-14-4-6-16(7-5-14)35(26,27)9-8-34-37(31,32)33/h2-7,10-11,25H,8-9H2,1H3,(H,21,24)(H,28,29,30)(H,31,32,33) CH$LINK: CAS 109603-48-7 CH$LINK: INCHIKEY INOIOAWTVPHTCJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003597; Organic compounds; Benzenoids; Naphthalenes; Naphthalene sulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734649.txt b/BAFG/MSBNK-BAFG-CSL25011734649.txt index fd763f6c5d0..53527e433cf 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734649.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734649.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(=O)NC1=CC2=C(C(=C(C=C2C=C1)S(=O)(=O)O)N=NC3=CC=C(C=C3)S(=O)(=O)CCO CH$IUPAC: InChI=1S/C20H19N3O11S3/c1-12(24)21-15-3-2-13-10-18(36(28,29)30)19(20(25)17(13)11-15)23-22-14-4-6-16(7-5-14)35(26,27)9-8-34-37(31,32)33/h2-7,10-11,25H,8-9H2,1H3,(H,21,24)(H,28,29,30)(H,31,32,33) CH$LINK: CAS 109603-48-7 CH$LINK: INCHIKEY INOIOAWTVPHTCJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003597; Organic compounds; Benzenoids; Naphthalenes; Naphthalene sulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734650.txt b/BAFG/MSBNK-BAFG-CSL25011734650.txt index 579b81422d2..bdf8034188f 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734650.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734650.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(=O)NC1=CC2=C(C(=C(C=C2C=C1)S(=O)(=O)O)N=NC3=CC=C(C=C3)S(=O)(=O)CCO CH$IUPAC: InChI=1S/C20H19N3O11S3/c1-12(24)21-15-3-2-13-10-18(36(28,29)30)19(20(25)17(13)11-15)23-22-14-4-6-16(7-5-14)35(26,27)9-8-34-37(31,32)33/h2-7,10-11,25H,8-9H2,1H3,(H,21,24)(H,28,29,30)(H,31,32,33) CH$LINK: CAS 109603-48-7 CH$LINK: INCHIKEY INOIOAWTVPHTCJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003597; Organic compounds; Benzenoids; Naphthalenes; Naphthalene sulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734651.txt b/BAFG/MSBNK-BAFG-CSL25011734651.txt index ddfdd6aa5d7..e26aceb2670 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734651.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734651.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(=O)NC1=CC2=C(C(=C(C=C2C=C1)S(=O)(=O)O)N=NC3=CC=C(C=C3)S(=O)(=O)CCO CH$IUPAC: InChI=1S/C20H19N3O11S3/c1-12(24)21-15-3-2-13-10-18(36(28,29)30)19(20(25)17(13)11-15)23-22-14-4-6-16(7-5-14)35(26,27)9-8-34-37(31,32)33/h2-7,10-11,25H,8-9H2,1H3,(H,21,24)(H,28,29,30)(H,31,32,33) CH$LINK: CAS 109603-48-7 CH$LINK: INCHIKEY INOIOAWTVPHTCJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003597; Organic compounds; Benzenoids; Naphthalenes; Naphthalene sulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734652.txt b/BAFG/MSBNK-BAFG-CSL25011734652.txt index 7981c12df60..df853bd84a5 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734652.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734652.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(=O)NC1=CC2=C(C(=C(C=C2C=C1)S(=O)(=O)O)N=NC3=CC=C(C=C3)S(=O)(=O)CCO CH$IUPAC: InChI=1S/C20H19N3O11S3/c1-12(24)21-15-3-2-13-10-18(36(28,29)30)19(20(25)17(13)11-15)23-22-14-4-6-16(7-5-14)35(26,27)9-8-34-37(31,32)33/h2-7,10-11,25H,8-9H2,1H3,(H,21,24)(H,28,29,30)(H,31,32,33) CH$LINK: CAS 109603-48-7 CH$LINK: INCHIKEY INOIOAWTVPHTCJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003597; Organic compounds; Benzenoids; Naphthalenes; Naphthalene sulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734653.txt b/BAFG/MSBNK-BAFG-CSL25011734653.txt index 9ccefec6519..23258ed9abc 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734653.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734653.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(=O)NC1=CC2=C(C(=C(C=C2C=C1)S(=O)(=O)O)N=NC3=CC=C(C=C3)S(=O)(=O)CCO CH$IUPAC: InChI=1S/C20H19N3O11S3/c1-12(24)21-15-3-2-13-10-18(36(28,29)30)19(20(25)17(13)11-15)23-22-14-4-6-16(7-5-14)35(26,27)9-8-34-37(31,32)33/h2-7,10-11,25H,8-9H2,1H3,(H,21,24)(H,28,29,30)(H,31,32,33) CH$LINK: CAS 109603-48-7 CH$LINK: INCHIKEY INOIOAWTVPHTCJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003597; Organic compounds; Benzenoids; Naphthalenes; Naphthalene sulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734654.txt b/BAFG/MSBNK-BAFG-CSL25011734654.txt index 78b0e4620e8..9209318d7b5 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734654.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734654.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(=O)NC1=CC2=C(C(=C(C=C2C=C1)S(=O)(=O)O)N=NC3=CC=C(C=C3)S(=O)(=O)CCO CH$IUPAC: InChI=1S/C20H19N3O11S3/c1-12(24)21-15-3-2-13-10-18(36(28,29)30)19(20(25)17(13)11-15)23-22-14-4-6-16(7-5-14)35(26,27)9-8-34-37(31,32)33/h2-7,10-11,25H,8-9H2,1H3,(H,21,24)(H,28,29,30)(H,31,32,33) CH$LINK: CAS 109603-48-7 CH$LINK: INCHIKEY INOIOAWTVPHTCJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003597; Organic compounds; Benzenoids; Naphthalenes; Naphthalene sulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734655.txt b/BAFG/MSBNK-BAFG-CSL25011734655.txt index 790536c40a5..1084f28fdfb 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734655.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734655.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(=O)NC1=CC2=C(C(=C(C=C2C=C1)S(=O)(=O)O)N=NC3=CC=C(C=C3)S(=O)(=O)CCO CH$IUPAC: InChI=1S/C20H19N3O11S3/c1-12(24)21-15-3-2-13-10-18(36(28,29)30)19(20(25)17(13)11-15)23-22-14-4-6-16(7-5-14)35(26,27)9-8-34-37(31,32)33/h2-7,10-11,25H,8-9H2,1H3,(H,21,24)(H,28,29,30)(H,31,32,33) CH$LINK: CAS 109603-48-7 CH$LINK: INCHIKEY INOIOAWTVPHTCJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003597; Organic compounds; Benzenoids; Naphthalenes; Naphthalene sulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734656.txt b/BAFG/MSBNK-BAFG-CSL25011734656.txt index 0791036883d..f8b33ce710e 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734656.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734656.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(=O)NC1=CC2=C(C(=C(C=C2C=C1)S(=O)(=O)O)N=NC3=CC=C(C=C3)S(=O)(=O)CCO CH$IUPAC: InChI=1S/C20H19N3O11S3/c1-12(24)21-15-3-2-13-10-18(36(28,29)30)19(20(25)17(13)11-15)23-22-14-4-6-16(7-5-14)35(26,27)9-8-34-37(31,32)33/h2-7,10-11,25H,8-9H2,1H3,(H,21,24)(H,28,29,30)(H,31,32,33) CH$LINK: CAS 109603-48-7 CH$LINK: INCHIKEY INOIOAWTVPHTCJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003597; Organic compounds; Benzenoids; Naphthalenes; Naphthalene sulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734657.txt b/BAFG/MSBNK-BAFG-CSL25011734657.txt index bf25dcc55b7..b9df5977e68 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734657.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734657.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(=O)NC1=CC2=C(C(=C(C=C2C=C1)S(=O)(=O)O)N=NC3=CC=C(C=C3)S(=O)(=O)CCO CH$IUPAC: InChI=1S/C20H19N3O11S3/c1-12(24)21-15-3-2-13-10-18(36(28,29)30)19(20(25)17(13)11-15)23-22-14-4-6-16(7-5-14)35(26,27)9-8-34-37(31,32)33/h2-7,10-11,25H,8-9H2,1H3,(H,21,24)(H,28,29,30)(H,31,32,33) CH$LINK: CAS 109603-48-7 CH$LINK: INCHIKEY INOIOAWTVPHTCJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003597; Organic compounds; Benzenoids; Naphthalenes; Naphthalene sulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734658.txt b/BAFG/MSBNK-BAFG-CSL25011734658.txt index 2f044caf791..88e29f30386 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734658.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734658.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(=O)NC1=CC2=C(C(=C(C=C2C=C1)S(=O)(=O)O)N=NC3=CC=C(C=C3)S(=O)(=O)CCO CH$IUPAC: InChI=1S/C20H19N3O11S3/c1-12(24)21-15-3-2-13-10-18(36(28,29)30)19(20(25)17(13)11-15)23-22-14-4-6-16(7-5-14)35(26,27)9-8-34-37(31,32)33/h2-7,10-11,25H,8-9H2,1H3,(H,21,24)(H,28,29,30)(H,31,32,33) CH$LINK: CAS 109603-48-7 CH$LINK: INCHIKEY INOIOAWTVPHTCJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003597; Organic compounds; Benzenoids; Naphthalenes; Naphthalene sulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734659.txt b/BAFG/MSBNK-BAFG-CSL25011734659.txt index cbc03301e3c..827ae14eef8 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734659.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734659.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(=O)NC1=CC2=C(C(=C(C=C2C=C1)S(=O)(=O)O)N=NC3=CC=C(C=C3)S(=O)(=O)CCO CH$IUPAC: InChI=1S/C20H19N3O11S3/c1-12(24)21-15-3-2-13-10-18(36(28,29)30)19(20(25)17(13)11-15)23-22-14-4-6-16(7-5-14)35(26,27)9-8-34-37(31,32)33/h2-7,10-11,25H,8-9H2,1H3,(H,21,24)(H,28,29,30)(H,31,32,33) CH$LINK: CAS 109603-48-7 CH$LINK: INCHIKEY INOIOAWTVPHTCJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003597; Organic compounds; Benzenoids; Naphthalenes; Naphthalene sulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734660.txt b/BAFG/MSBNK-BAFG-CSL25011734660.txt index 206393457e2..ae4d3b97b5a 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734660.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734660.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(=O)NC1=CC2=C(C(=C(C=C2C=C1)S(=O)(=O)O)N=NC3=CC=C(C=C3)S(=O)(=O)CCO CH$IUPAC: InChI=1S/C20H19N3O11S3/c1-12(24)21-15-3-2-13-10-18(36(28,29)30)19(20(25)17(13)11-15)23-22-14-4-6-16(7-5-14)35(26,27)9-8-34-37(31,32)33/h2-7,10-11,25H,8-9H2,1H3,(H,21,24)(H,28,29,30)(H,31,32,33) CH$LINK: CAS 109603-48-7 CH$LINK: INCHIKEY INOIOAWTVPHTCJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003597; Organic compounds; Benzenoids; Naphthalenes; Naphthalene sulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734661.txt b/BAFG/MSBNK-BAFG-CSL25011734661.txt index 85897f33430..a6b605b3c2c 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734661.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734661.txt @@ -14,6 +14,7 @@ CH$SMILES: CCN(CC)C1=CC=C(C=C1)C(=C2C=CC(=[N+](CC)CC)C=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C27H33N2/c1-5-28(6-2)25-18-14-23(15-19-25)27(22-12-10-9-11-13-22)24-16-20-26(21-17-24)29(7-3)8-4/h9-21H,5-8H2,1-4H3/q+1 CH$LINK: CAS 18198-35-1 CH$LINK: INCHIKEY HXCILVUBKWANLN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734662.txt b/BAFG/MSBNK-BAFG-CSL25011734662.txt index 4017baf10e8..f4359dbfc11 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734662.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734662.txt @@ -14,6 +14,7 @@ CH$SMILES: CCN(CC)C1=CC=C(C=C1)C(=C2C=CC(=[N+](CC)CC)C=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C27H33N2/c1-5-28(6-2)25-18-14-23(15-19-25)27(22-12-10-9-11-13-22)24-16-20-26(21-17-24)29(7-3)8-4/h9-21H,5-8H2,1-4H3/q+1 CH$LINK: CAS 18198-35-1 CH$LINK: INCHIKEY HXCILVUBKWANLN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734663.txt b/BAFG/MSBNK-BAFG-CSL25011734663.txt index 0f6c81e2cf2..e279dbd19c6 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734663.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734663.txt @@ -14,6 +14,7 @@ CH$SMILES: CCN(CC)C1=CC=C(C=C1)C(=C2C=CC(=[N+](CC)CC)C=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C27H33N2/c1-5-28(6-2)25-18-14-23(15-19-25)27(22-12-10-9-11-13-22)24-16-20-26(21-17-24)29(7-3)8-4/h9-21H,5-8H2,1-4H3/q+1 CH$LINK: CAS 18198-35-1 CH$LINK: INCHIKEY HXCILVUBKWANLN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734664.txt b/BAFG/MSBNK-BAFG-CSL25011734664.txt index 163a83604b3..14d70086878 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734664.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734664.txt @@ -14,6 +14,7 @@ CH$SMILES: CCN(CC)C1=CC=C(C=C1)C(=C2C=CC(=[N+](CC)CC)C=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C27H33N2/c1-5-28(6-2)25-18-14-23(15-19-25)27(22-12-10-9-11-13-22)24-16-20-26(21-17-24)29(7-3)8-4/h9-21H,5-8H2,1-4H3/q+1 CH$LINK: CAS 18198-35-1 CH$LINK: INCHIKEY HXCILVUBKWANLN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734665.txt b/BAFG/MSBNK-BAFG-CSL25011734665.txt index 3ccfcad3f1e..223308fdbb7 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734665.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734665.txt @@ -14,6 +14,7 @@ CH$SMILES: CCN(CC)C1=CC=C(C=C1)C(=C2C=CC(=[N+](CC)CC)C=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C27H33N2/c1-5-28(6-2)25-18-14-23(15-19-25)27(22-12-10-9-11-13-22)24-16-20-26(21-17-24)29(7-3)8-4/h9-21H,5-8H2,1-4H3/q+1 CH$LINK: CAS 18198-35-1 CH$LINK: INCHIKEY HXCILVUBKWANLN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734666.txt b/BAFG/MSBNK-BAFG-CSL25011734666.txt index 1653cdb5c5b..588359f5f6c 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734666.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734666.txt @@ -14,6 +14,7 @@ CH$SMILES: CCN(CC)C1=CC=C(C=C1)C(=C2C=CC(=[N+](CC)CC)C=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C27H33N2/c1-5-28(6-2)25-18-14-23(15-19-25)27(22-12-10-9-11-13-22)24-16-20-26(21-17-24)29(7-3)8-4/h9-21H,5-8H2,1-4H3/q+1 CH$LINK: CAS 18198-35-1 CH$LINK: INCHIKEY HXCILVUBKWANLN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734667.txt b/BAFG/MSBNK-BAFG-CSL25011734667.txt index 4a1809f2965..fd8915580ca 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734667.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734667.txt @@ -14,6 +14,7 @@ CH$SMILES: CCN(CC)C1=CC=C(C=C1)C(=C2C=CC(=[N+](CC)CC)C=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C27H33N2/c1-5-28(6-2)25-18-14-23(15-19-25)27(22-12-10-9-11-13-22)24-16-20-26(21-17-24)29(7-3)8-4/h9-21H,5-8H2,1-4H3/q+1 CH$LINK: CAS 18198-35-1 CH$LINK: INCHIKEY HXCILVUBKWANLN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734668.txt b/BAFG/MSBNK-BAFG-CSL25011734668.txt index d4efbbf8c27..2781377002c 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734668.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734668.txt @@ -14,6 +14,7 @@ CH$SMILES: CCN(CC)C1=CC=C(C=C1)C(=C2C=CC(=[N+](CC)CC)C=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C27H33N2/c1-5-28(6-2)25-18-14-23(15-19-25)27(22-12-10-9-11-13-22)24-16-20-26(21-17-24)29(7-3)8-4/h9-21H,5-8H2,1-4H3/q+1 CH$LINK: CAS 18198-35-1 CH$LINK: INCHIKEY HXCILVUBKWANLN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734669.txt b/BAFG/MSBNK-BAFG-CSL25011734669.txt index 04575c09a6e..bfd8e5c2d89 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734669.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734669.txt @@ -14,6 +14,7 @@ CH$SMILES: CCN(CC)C1=CC=C(C=C1)C(=C2C=CC(=[N+](CC)CC)C=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C27H33N2/c1-5-28(6-2)25-18-14-23(15-19-25)27(22-12-10-9-11-13-22)24-16-20-26(21-17-24)29(7-3)8-4/h9-21H,5-8H2,1-4H3/q+1 CH$LINK: CAS 18198-35-1 CH$LINK: INCHIKEY HXCILVUBKWANLN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734670.txt b/BAFG/MSBNK-BAFG-CSL25011734670.txt index 8edcac3ebc6..aa270292a56 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734670.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734670.txt @@ -14,6 +14,7 @@ CH$SMILES: CCN(CC)C1=CC=C(C=C1)C(=C2C=CC(=[N+](CC)CC)C=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C27H33N2/c1-5-28(6-2)25-18-14-23(15-19-25)27(22-12-10-9-11-13-22)24-16-20-26(21-17-24)29(7-3)8-4/h9-21H,5-8H2,1-4H3/q+1 CH$LINK: CAS 18198-35-1 CH$LINK: INCHIKEY HXCILVUBKWANLN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734671.txt b/BAFG/MSBNK-BAFG-CSL25011734671.txt index c43cd65ce54..c967ca3ad18 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734671.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734671.txt @@ -14,6 +14,7 @@ CH$SMILES: CCN(CC)C1=CC=C(C=C1)C(=C2C=CC(=[N+](CC)CC)C=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C27H33N2/c1-5-28(6-2)25-18-14-23(15-19-25)27(22-12-10-9-11-13-22)24-16-20-26(21-17-24)29(7-3)8-4/h9-21H,5-8H2,1-4H3/q+1 CH$LINK: CAS 18198-35-1 CH$LINK: INCHIKEY HXCILVUBKWANLN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734672.txt b/BAFG/MSBNK-BAFG-CSL25011734672.txt index 32b55fbf8e8..2c65eda5b49 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734672.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734672.txt @@ -14,6 +14,7 @@ CH$SMILES: CCN(CC)C1=CC=C(C=C1)C(=C2C=CC(=[N+](CC)CC)C=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C27H33N2/c1-5-28(6-2)25-18-14-23(15-19-25)27(22-12-10-9-11-13-22)24-16-20-26(21-17-24)29(7-3)8-4/h9-21H,5-8H2,1-4H3/q+1 CH$LINK: CAS 18198-35-1 CH$LINK: INCHIKEY HXCILVUBKWANLN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734673.txt b/BAFG/MSBNK-BAFG-CSL25011734673.txt index 942add87590..596bb5ee6ef 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734673.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734673.txt @@ -14,6 +14,7 @@ CH$SMILES: CCN(CC)C1=CC=C(C=C1)C(=C2C=CC(=[N+](CC)CC)C=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C27H33N2/c1-5-28(6-2)25-18-14-23(15-19-25)27(22-12-10-9-11-13-22)24-16-20-26(21-17-24)29(7-3)8-4/h9-21H,5-8H2,1-4H3/q+1 CH$LINK: CAS 18198-35-1 CH$LINK: INCHIKEY HXCILVUBKWANLN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734674.txt b/BAFG/MSBNK-BAFG-CSL25011734674.txt index 5df9db3e504..42a696c23bf 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734674.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734674.txt @@ -14,6 +14,7 @@ CH$SMILES: CCN(CC)C1=CC=C(C=C1)C(=C2C=CC(=[N+](CC)CC)C=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C27H33N2/c1-5-28(6-2)25-18-14-23(15-19-25)27(22-12-10-9-11-13-22)24-16-20-26(21-17-24)29(7-3)8-4/h9-21H,5-8H2,1-4H3/q+1 CH$LINK: CAS 18198-35-1 CH$LINK: INCHIKEY HXCILVUBKWANLN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734675.txt b/BAFG/MSBNK-BAFG-CSL25011734675.txt index 33f3a3aa0ff..23a74d0d058 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734675.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734675.txt @@ -14,6 +14,7 @@ CH$SMILES: CCN(CC)C1=CC=C(C=C1)C(=C2C=CC(=[N+](CC)CC)C=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C27H33N2/c1-5-28(6-2)25-18-14-23(15-19-25)27(22-12-10-9-11-13-22)24-16-20-26(21-17-24)29(7-3)8-4/h9-21H,5-8H2,1-4H3/q+1 CH$LINK: CAS 18198-35-1 CH$LINK: INCHIKEY HXCILVUBKWANLN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734676.txt b/BAFG/MSBNK-BAFG-CSL25011734676.txt index dfb93fa2b2a..8860cc90c85 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734676.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734676.txt @@ -14,6 +14,7 @@ CH$SMILES: CCN(CC)C1=CC=C(C=C1)C(=C2C=CC(=[N+](CC)CC)C=C2)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C27H33N2/c1-5-28(6-2)25-18-14-23(15-19-25)27(22-12-10-9-11-13-22)24-16-20-26(21-17-24)29(7-3)8-4/h9-21H,5-8H2,1-4H3/q+1 CH$LINK: CAS 18198-35-1 CH$LINK: INCHIKEY HXCILVUBKWANLN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734677.txt b/BAFG/MSBNK-BAFG-CSL25011734677.txt index c2c7edd3e60..dac353c1c24 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734677.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734677.txt @@ -14,6 +14,7 @@ CH$SMILES: CN(C)C1=CC=C(C=C1)C(=C2C=CC(=[N+](C)C)C=C2)C3=CC=C(C=C3)N(C)C CH$IUPAC: InChI=1S/C25H30N3/c1-26(2)22-13-7-19(8-14-22)25(20-9-15-23(16-10-20)27(3)4)21-11-17-24(18-12-21)28(5)6/h7-18H,1-6H3/q+1 CH$LINK: CAS 7438-46-2 CH$LINK: INCHIKEY LGLFFNDHMLKUMI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734678.txt b/BAFG/MSBNK-BAFG-CSL25011734678.txt index 9372cf5f7ca..56d0fc6e302 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734678.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734678.txt @@ -14,6 +14,7 @@ CH$SMILES: CN(C)C1=CC=C(C=C1)C(=C2C=CC(=[N+](C)C)C=C2)C3=CC=C(C=C3)N(C)C CH$IUPAC: InChI=1S/C25H30N3/c1-26(2)22-13-7-19(8-14-22)25(20-9-15-23(16-10-20)27(3)4)21-11-17-24(18-12-21)28(5)6/h7-18H,1-6H3/q+1 CH$LINK: CAS 7438-46-2 CH$LINK: INCHIKEY LGLFFNDHMLKUMI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734679.txt b/BAFG/MSBNK-BAFG-CSL25011734679.txt index aa7b0e80446..c6b1aa9b3c4 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734679.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734679.txt @@ -14,6 +14,7 @@ CH$SMILES: CN(C)C1=CC=C(C=C1)C(=C2C=CC(=[N+](C)C)C=C2)C3=CC=C(C=C3)N(C)C CH$IUPAC: InChI=1S/C25H30N3/c1-26(2)22-13-7-19(8-14-22)25(20-9-15-23(16-10-20)27(3)4)21-11-17-24(18-12-21)28(5)6/h7-18H,1-6H3/q+1 CH$LINK: CAS 7438-46-2 CH$LINK: INCHIKEY LGLFFNDHMLKUMI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734680.txt b/BAFG/MSBNK-BAFG-CSL25011734680.txt index d1cf7081cf8..edb838e17b4 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734680.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734680.txt @@ -14,6 +14,7 @@ CH$SMILES: CN(C)C1=CC=C(C=C1)C(=C2C=CC(=[N+](C)C)C=C2)C3=CC=C(C=C3)N(C)C CH$IUPAC: InChI=1S/C25H30N3/c1-26(2)22-13-7-19(8-14-22)25(20-9-15-23(16-10-20)27(3)4)21-11-17-24(18-12-21)28(5)6/h7-18H,1-6H3/q+1 CH$LINK: CAS 7438-46-2 CH$LINK: INCHIKEY LGLFFNDHMLKUMI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734681.txt b/BAFG/MSBNK-BAFG-CSL25011734681.txt index 2db7d4737fc..b338930b66f 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734681.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734681.txt @@ -14,6 +14,7 @@ CH$SMILES: CN(C)C1=CC=C(C=C1)C(=C2C=CC(=[N+](C)C)C=C2)C3=CC=C(C=C3)N(C)C CH$IUPAC: InChI=1S/C25H30N3/c1-26(2)22-13-7-19(8-14-22)25(20-9-15-23(16-10-20)27(3)4)21-11-17-24(18-12-21)28(5)6/h7-18H,1-6H3/q+1 CH$LINK: CAS 7438-46-2 CH$LINK: INCHIKEY LGLFFNDHMLKUMI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734682.txt b/BAFG/MSBNK-BAFG-CSL25011734682.txt index 3dbf695e9db..1dccf214bc8 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734682.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734682.txt @@ -14,6 +14,7 @@ CH$SMILES: CN(C)C1=CC=C(C=C1)C(=C2C=CC(=[N+](C)C)C=C2)C3=CC=C(C=C3)N(C)C CH$IUPAC: InChI=1S/C25H30N3/c1-26(2)22-13-7-19(8-14-22)25(20-9-15-23(16-10-20)27(3)4)21-11-17-24(18-12-21)28(5)6/h7-18H,1-6H3/q+1 CH$LINK: CAS 7438-46-2 CH$LINK: INCHIKEY LGLFFNDHMLKUMI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734683.txt b/BAFG/MSBNK-BAFG-CSL25011734683.txt index 6a37de608e3..b336c0a6e47 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734683.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734683.txt @@ -14,6 +14,7 @@ CH$SMILES: CN(C)C1=CC=C(C=C1)C(=C2C=CC(=[N+](C)C)C=C2)C3=CC=C(C=C3)N(C)C CH$IUPAC: InChI=1S/C25H30N3/c1-26(2)22-13-7-19(8-14-22)25(20-9-15-23(16-10-20)27(3)4)21-11-17-24(18-12-21)28(5)6/h7-18H,1-6H3/q+1 CH$LINK: CAS 7438-46-2 CH$LINK: INCHIKEY LGLFFNDHMLKUMI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734684.txt b/BAFG/MSBNK-BAFG-CSL25011734684.txt index 8c9fd1aa7ac..f998d2a21f8 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734684.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734684.txt @@ -14,6 +14,7 @@ CH$SMILES: CN(C)C1=CC=C(C=C1)C(=C2C=CC(=[N+](C)C)C=C2)C3=CC=C(C=C3)N(C)C CH$IUPAC: InChI=1S/C25H30N3/c1-26(2)22-13-7-19(8-14-22)25(20-9-15-23(16-10-20)27(3)4)21-11-17-24(18-12-21)28(5)6/h7-18H,1-6H3/q+1 CH$LINK: CAS 7438-46-2 CH$LINK: INCHIKEY LGLFFNDHMLKUMI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734685.txt b/BAFG/MSBNK-BAFG-CSL25011734685.txt index 3690f35946b..5980fb69f77 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734685.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734685.txt @@ -14,6 +14,7 @@ CH$SMILES: CN(C)C1=CC=C(C=C1)C(=C2C=CC(=[N+](C)C)C=C2)C3=CC=C(C=C3)N(C)C CH$IUPAC: InChI=1S/C25H30N3/c1-26(2)22-13-7-19(8-14-22)25(20-9-15-23(16-10-20)27(3)4)21-11-17-24(18-12-21)28(5)6/h7-18H,1-6H3/q+1 CH$LINK: CAS 7438-46-2 CH$LINK: INCHIKEY LGLFFNDHMLKUMI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734686.txt b/BAFG/MSBNK-BAFG-CSL25011734686.txt index 13b16e1a52f..c8152cf81eb 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734686.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734686.txt @@ -14,6 +14,7 @@ CH$SMILES: CN(C)C1=CC=C(C=C1)C(=C2C=CC(=[N+](C)C)C=C2)C3=CC=C(C=C3)N(C)C CH$IUPAC: InChI=1S/C25H30N3/c1-26(2)22-13-7-19(8-14-22)25(20-9-15-23(16-10-20)27(3)4)21-11-17-24(18-12-21)28(5)6/h7-18H,1-6H3/q+1 CH$LINK: CAS 7438-46-2 CH$LINK: INCHIKEY LGLFFNDHMLKUMI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734687.txt b/BAFG/MSBNK-BAFG-CSL25011734687.txt index 4ad92dd509a..6aef4358508 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734687.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734687.txt @@ -14,6 +14,7 @@ CH$SMILES: CN(C)C1=CC=C(C=C1)C(=C2C=CC(=[N+](C)C)C=C2)C3=CC=C(C=C3)N(C)C CH$IUPAC: InChI=1S/C25H30N3/c1-26(2)22-13-7-19(8-14-22)25(20-9-15-23(16-10-20)27(3)4)21-11-17-24(18-12-21)28(5)6/h7-18H,1-6H3/q+1 CH$LINK: CAS 7438-46-2 CH$LINK: INCHIKEY LGLFFNDHMLKUMI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734688.txt b/BAFG/MSBNK-BAFG-CSL25011734688.txt index 2a4e7e5f34b..73476aea495 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734688.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734688.txt @@ -14,6 +14,7 @@ CH$SMILES: CN(C)C1=CC=C(C=C1)C(=C2C=CC(=[N+](C)C)C=C2)C3=CC=C(C=C3)N(C)C CH$IUPAC: InChI=1S/C25H30N3/c1-26(2)22-13-7-19(8-14-22)25(20-9-15-23(16-10-20)27(3)4)21-11-17-24(18-12-21)28(5)6/h7-18H,1-6H3/q+1 CH$LINK: CAS 7438-46-2 CH$LINK: INCHIKEY LGLFFNDHMLKUMI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734689.txt b/BAFG/MSBNK-BAFG-CSL25011734689.txt index 8475518bcb5..d2de55054bc 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734689.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734689.txt @@ -14,6 +14,7 @@ CH$SMILES: CN(C)C1=CC=C(C=C1)C(=C2C=CC(=[N+](C)C)C=C2)C3=CC=C(C=C3)N(C)C CH$IUPAC: InChI=1S/C25H30N3/c1-26(2)22-13-7-19(8-14-22)25(20-9-15-23(16-10-20)27(3)4)21-11-17-24(18-12-21)28(5)6/h7-18H,1-6H3/q+1 CH$LINK: CAS 7438-46-2 CH$LINK: INCHIKEY LGLFFNDHMLKUMI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734690.txt b/BAFG/MSBNK-BAFG-CSL25011734690.txt index 2a214976eec..f7225c51102 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734690.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734690.txt @@ -14,6 +14,7 @@ CH$SMILES: CN(C)C1=CC=C(C=C1)C(=C2C=CC(=[N+](C)C)C=C2)C3=CC=C(C=C3)N(C)C CH$IUPAC: InChI=1S/C25H30N3/c1-26(2)22-13-7-19(8-14-22)25(20-9-15-23(16-10-20)27(3)4)21-11-17-24(18-12-21)28(5)6/h7-18H,1-6H3/q+1 CH$LINK: CAS 7438-46-2 CH$LINK: INCHIKEY LGLFFNDHMLKUMI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734691.txt b/BAFG/MSBNK-BAFG-CSL25011734691.txt index b02e4bda2f8..c33f412b695 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734691.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734691.txt @@ -14,6 +14,7 @@ CH$SMILES: CN(C)C1=CC=C(C=C1)C(=C2C=CC(=[N+](C)C)C=C2)C3=CC=C(C=C3)N(C)C CH$IUPAC: InChI=1S/C25H30N3/c1-26(2)22-13-7-19(8-14-22)25(20-9-15-23(16-10-20)27(3)4)21-11-17-24(18-12-21)28(5)6/h7-18H,1-6H3/q+1 CH$LINK: CAS 7438-46-2 CH$LINK: INCHIKEY LGLFFNDHMLKUMI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734692.txt b/BAFG/MSBNK-BAFG-CSL25011734692.txt index 4e4b1bee18e..d4502731f9b 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734692.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734692.txt @@ -14,6 +14,7 @@ CH$SMILES: CN(C)C1=CC=C(C=C1)C(=C2C=CC(=[N+](C)C)C=C2)C3=CC=C(C=C3)N(C)C CH$IUPAC: InChI=1S/C25H30N3/c1-26(2)22-13-7-19(8-14-22)25(20-9-15-23(16-10-20)27(3)4)21-11-17-24(18-12-21)28(5)6/h7-18H,1-6H3/q+1 CH$LINK: CAS 7438-46-2 CH$LINK: INCHIKEY LGLFFNDHMLKUMI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000369; Organic compounds; Benzenoids; Benzene and substituted derivatives; Diphenylmethanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734693.txt b/BAFG/MSBNK-BAFG-CSL25011734693.txt index 439f3b9bfe5..717d5440dcd 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734693.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734693.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(=O)NC1=CC2=C(C(=C(C=C2C=C1)S(=O)(=O)O)N=NC3=CC=C(C=C3)S(=O)(=O)CCO CH$IUPAC: InChI=1S/C20H19N3O11S3/c1-12(24)21-15-3-2-13-10-18(36(28,29)30)19(20(25)17(13)11-15)23-22-14-4-6-16(7-5-14)35(26,27)9-8-34-37(31,32)33/h2-7,10-11,25H,8-9H2,1H3,(H,21,24)(H,28,29,30)(H,31,32,33) CH$LINK: CAS 109603-48-7 CH$LINK: INCHIKEY INOIOAWTVPHTCJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003597; Organic compounds; Benzenoids; Naphthalenes; Naphthalene sulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734694.txt b/BAFG/MSBNK-BAFG-CSL25011734694.txt index 8d3bf0d4aaf..0fb2d3537cc 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734694.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734694.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(=O)NC1=CC2=C(C(=C(C=C2C=C1)S(=O)(=O)O)N=NC3=CC=C(C=C3)S(=O)(=O)CCO CH$IUPAC: InChI=1S/C20H19N3O11S3/c1-12(24)21-15-3-2-13-10-18(36(28,29)30)19(20(25)17(13)11-15)23-22-14-4-6-16(7-5-14)35(26,27)9-8-34-37(31,32)33/h2-7,10-11,25H,8-9H2,1H3,(H,21,24)(H,28,29,30)(H,31,32,33) CH$LINK: CAS 109603-48-7 CH$LINK: INCHIKEY INOIOAWTVPHTCJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003597; Organic compounds; Benzenoids; Naphthalenes; Naphthalene sulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734695.txt b/BAFG/MSBNK-BAFG-CSL25011734695.txt index f701a0472da..36d4e6c9332 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734695.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734695.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(=O)NC1=CC2=C(C(=C(C=C2C=C1)S(=O)(=O)O)N=NC3=CC=C(C=C3)S(=O)(=O)CCO CH$IUPAC: InChI=1S/C20H19N3O11S3/c1-12(24)21-15-3-2-13-10-18(36(28,29)30)19(20(25)17(13)11-15)23-22-14-4-6-16(7-5-14)35(26,27)9-8-34-37(31,32)33/h2-7,10-11,25H,8-9H2,1H3,(H,21,24)(H,28,29,30)(H,31,32,33) CH$LINK: CAS 109603-48-7 CH$LINK: INCHIKEY INOIOAWTVPHTCJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003597; Organic compounds; Benzenoids; Naphthalenes; Naphthalene sulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734696.txt b/BAFG/MSBNK-BAFG-CSL25011734696.txt index 4ecdeca3be1..7ace9f61473 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734696.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734696.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(=O)NC1=CC2=C(C(=C(C=C2C=C1)S(=O)(=O)O)N=NC3=CC=C(C=C3)S(=O)(=O)CCO CH$IUPAC: InChI=1S/C20H19N3O11S3/c1-12(24)21-15-3-2-13-10-18(36(28,29)30)19(20(25)17(13)11-15)23-22-14-4-6-16(7-5-14)35(26,27)9-8-34-37(31,32)33/h2-7,10-11,25H,8-9H2,1H3,(H,21,24)(H,28,29,30)(H,31,32,33) CH$LINK: CAS 109603-48-7 CH$LINK: INCHIKEY INOIOAWTVPHTCJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003597; Organic compounds; Benzenoids; Naphthalenes; Naphthalene sulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734697.txt b/BAFG/MSBNK-BAFG-CSL25011734697.txt index 6899116d351..13bb7809eb4 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734697.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734697.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=CC=C2S(=O)(=O)O)N=NC3=C(C4=CC=CC=C4C(=C3)S(=O)(=O)O) CH$IUPAC: InChI=1S/C20H14N2O7S2/c23-20-15-8-4-3-7-14(15)19(31(27,28)29)11-17(20)22-21-16-9-10-18(30(24,25)26)13-6-2-1-5-12(13)16/h1-11,23H,(H,24,25,26)(H,27,28,29) CH$LINK: CAS 13613-55-3 CH$LINK: INCHIKEY TVWOWDDBXAFQDG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003597; Organic compounds; Benzenoids; Naphthalenes; Naphthalene sulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734698.txt b/BAFG/MSBNK-BAFG-CSL25011734698.txt index 7b792ab50a2..7ca25b3a077 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734698.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734698.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=CC=C2S(=O)(=O)O)N=NC3=C(C4=CC=CC=C4C(=C3)S(=O)(=O)O) CH$IUPAC: InChI=1S/C20H14N2O7S2/c23-20-15-8-4-3-7-14(15)19(31(27,28)29)11-17(20)22-21-16-9-10-18(30(24,25)26)13-6-2-1-5-12(13)16/h1-11,23H,(H,24,25,26)(H,27,28,29) CH$LINK: CAS 13613-55-3 CH$LINK: INCHIKEY TVWOWDDBXAFQDG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003597; Organic compounds; Benzenoids; Naphthalenes; Naphthalene sulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734699.txt b/BAFG/MSBNK-BAFG-CSL25011734699.txt index 56041f3644d..e20fbe4b2a2 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734699.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734699.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=CC=C2S(=O)(=O)O)N=NC3=C(C4=CC=CC=C4C(=C3)S(=O)(=O)O) CH$IUPAC: InChI=1S/C20H14N2O7S2/c23-20-15-8-4-3-7-14(15)19(31(27,28)29)11-17(20)22-21-16-9-10-18(30(24,25)26)13-6-2-1-5-12(13)16/h1-11,23H,(H,24,25,26)(H,27,28,29) CH$LINK: CAS 13613-55-3 CH$LINK: INCHIKEY TVWOWDDBXAFQDG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003597; Organic compounds; Benzenoids; Naphthalenes; Naphthalene sulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734700.txt b/BAFG/MSBNK-BAFG-CSL25011734700.txt index f3f39b7c687..b4ed00a69f5 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734700.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734700.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=CC=C2S(=O)(=O)O)N=NC3=C(C4=CC=CC=C4C(=C3)S(=O)(=O)O) CH$IUPAC: InChI=1S/C20H14N2O7S2/c23-20-15-8-4-3-7-14(15)19(31(27,28)29)11-17(20)22-21-16-9-10-18(30(24,25)26)13-6-2-1-5-12(13)16/h1-11,23H,(H,24,25,26)(H,27,28,29) CH$LINK: CAS 13613-55-3 CH$LINK: INCHIKEY TVWOWDDBXAFQDG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003597; Organic compounds; Benzenoids; Naphthalenes; Naphthalene sulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734701.txt b/BAFG/MSBNK-BAFG-CSL25011734701.txt index 8c686e6c554..444f61bb822 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734701.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734701.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)N=NC2=C(C3=C(C(=C(C=C3C=C2S(=O)(=O)O)S(=O)(=O)O)N=NC4=CC CH$IUPAC: InChI=1S/C22H16N6O9S2/c23-19-18-12(11-17(39(35,36)37)21(22(18)29)27-24-13-4-2-1-3-5-13)10-16(38(32,33)34)20(19)26-25-14-6-8-15(9-7-14)28(30)31/h1-11,29H,23H2,(H,32,33,34)(H,35,36,37) CH$LINK: CAS 3121-74-2 CH$LINK: INCHIKEY HKJKONMZMPUGHJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003597; Organic compounds; Benzenoids; Naphthalenes; Naphthalene sulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734702.txt b/BAFG/MSBNK-BAFG-CSL25011734702.txt index 70f5c0c6ea9..d0128cf98af 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734702.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734702.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)N=NC2=C(C3=C(C(=C(C=C3C=C2S(=O)(=O)O)S(=O)(=O)O)N=NC4=CC CH$IUPAC: InChI=1S/C22H16N6O9S2/c23-19-18-12(11-17(39(35,36)37)21(22(18)29)27-24-13-4-2-1-3-5-13)10-16(38(32,33)34)20(19)26-25-14-6-8-15(9-7-14)28(30)31/h1-11,29H,23H2,(H,32,33,34)(H,35,36,37) CH$LINK: CAS 3121-74-2 CH$LINK: INCHIKEY HKJKONMZMPUGHJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003597; Organic compounds; Benzenoids; Naphthalenes; Naphthalene sulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734703.txt b/BAFG/MSBNK-BAFG-CSL25011734703.txt index 40d34cce500..b16ab672213 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734703.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734703.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)N=NC2=C(C3=C(C(=C(C=C3C=C2S(=O)(=O)O)S(=O)(=O)O)N=NC4=CC CH$IUPAC: InChI=1S/C22H16N6O9S2/c23-19-18-12(11-17(39(35,36)37)21(22(18)29)27-24-13-4-2-1-3-5-13)10-16(38(32,33)34)20(19)26-25-14-6-8-15(9-7-14)28(30)31/h1-11,29H,23H2,(H,32,33,34)(H,35,36,37) CH$LINK: CAS 3121-74-2 CH$LINK: INCHIKEY HKJKONMZMPUGHJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003597; Organic compounds; Benzenoids; Naphthalenes; Naphthalene sulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734704.txt b/BAFG/MSBNK-BAFG-CSL25011734704.txt index d5735e50eb4..7b8d10b7239 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734704.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734704.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)N=NC2=C(C3=C(C(=C(C=C3C=C2S(=O)(=O)O)S(=O)(=O)O)N=NC4=CC CH$IUPAC: InChI=1S/C22H16N6O9S2/c23-19-18-12(11-17(39(35,36)37)21(22(18)29)27-24-13-4-2-1-3-5-13)10-16(38(32,33)34)20(19)26-25-14-6-8-15(9-7-14)28(30)31/h1-11,29H,23H2,(H,32,33,34)(H,35,36,37) CH$LINK: CAS 3121-74-2 CH$LINK: INCHIKEY HKJKONMZMPUGHJ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003597; Organic compounds; Benzenoids; Naphthalenes; Naphthalene sulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734705.txt b/BAFG/MSBNK-BAFG-CSL25011734705.txt index cd90524737a..18c3e416290 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734705.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734705.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=CC(=C(C=C1)NC2=C3C(=C(C=C2)NC4=C(C=C(C=C4)C)S(=O)(=O)O)C(=O)C5=CC CH$IUPAC: InChI=1S/C28H22N2O8S2/c1-15-7-9-19(23(13-15)39(33,34)35)29-21-11-12-22(30-20-10-8-16(2)14-24(20)40(36,37)38)26-25(21)27(31)17-5-3-4-6-18(17)28(26)32/h3-14,29-30H,1-2H3,(H,33,34,35)(H,36,37,38) CH$LINK: CAS 3443-90-1 CH$LINK: INCHIKEY BGBDMEPBLWJCHI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000151; Organic compounds; Benzenoids; Anthracenes; Anthraquinones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734706.txt b/BAFG/MSBNK-BAFG-CSL25011734706.txt index 8d0783c7f6a..c3dd740a022 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734706.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734706.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=CC(=C(C=C1)NC2=C3C(=C(C=C2)NC4=C(C=C(C=C4)C)S(=O)(=O)O)C(=O)C5=CC CH$IUPAC: InChI=1S/C28H22N2O8S2/c1-15-7-9-19(23(13-15)39(33,34)35)29-21-11-12-22(30-20-10-8-16(2)14-24(20)40(36,37)38)26-25(21)27(31)17-5-3-4-6-18(17)28(26)32/h3-14,29-30H,1-2H3,(H,33,34,35)(H,36,37,38) CH$LINK: CAS 3443-90-1 CH$LINK: INCHIKEY BGBDMEPBLWJCHI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000151; Organic compounds; Benzenoids; Anthracenes; Anthraquinones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734707.txt b/BAFG/MSBNK-BAFG-CSL25011734707.txt index 488d7435e4a..f89db4a9958 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734707.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734707.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=CC(=C(C=C1)NC2=C3C(=C(C=C2)NC4=C(C=C(C=C4)C)S(=O)(=O)O)C(=O)C5=CC CH$IUPAC: InChI=1S/C28H22N2O8S2/c1-15-7-9-19(23(13-15)39(33,34)35)29-21-11-12-22(30-20-10-8-16(2)14-24(20)40(36,37)38)26-25(21)27(31)17-5-3-4-6-18(17)28(26)32/h3-14,29-30H,1-2H3,(H,33,34,35)(H,36,37,38) CH$LINK: CAS 3443-90-1 CH$LINK: INCHIKEY BGBDMEPBLWJCHI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000151; Organic compounds; Benzenoids; Anthracenes; Anthraquinones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734708.txt b/BAFG/MSBNK-BAFG-CSL25011734708.txt index 428f2fa7cf7..3bbd7f4fe5b 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734708.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734708.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=CC(=C(C=C1)NC2=C3C(=C(C=C2)NC4=C(C=C(C=C4)C)S(=O)(=O)O)C(=O)C5=CC CH$IUPAC: InChI=1S/C28H22N2O8S2/c1-15-7-9-19(23(13-15)39(33,34)35)29-21-11-12-22(30-20-10-8-16(2)14-24(20)40(36,37)38)26-25(21)27(31)17-5-3-4-6-18(17)28(26)32/h3-14,29-30H,1-2H3,(H,33,34,35)(H,36,37,38) CH$LINK: CAS 3443-90-1 CH$LINK: INCHIKEY BGBDMEPBLWJCHI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000151; Organic compounds; Benzenoids; Anthracenes; Anthraquinones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734709.txt b/BAFG/MSBNK-BAFG-CSL25011734709.txt index 68d3814d83b..ff5fc418bc6 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734709.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734709.txt @@ -14,6 +14,7 @@ CH$SMILES: CCN(CC)C1=CC(=C(C=C1)N=NC2=C(C=C(C=C2Br)[N+](=O)[O-])[N+](=O)[O-])NC( CH$IUPAC: InChI=1S/C18H19BrN6O5/c1-4-23(5-2)12-6-7-15(16(9-12)20-11(3)26)21-22-18-14(19)8-13(24(27)28)10-17(18)25(29)30/h6-10H,4-5H2,1-3H3,(H,20,26) CH$LINK: CAS 52697-38-8 CH$LINK: INCHIKEY WFFKSTRPZWRBEW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003370; Organic compounds; Organoheterocyclic compounds; Azobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734710.txt b/BAFG/MSBNK-BAFG-CSL25011734710.txt index 63d9935e8b7..13b3f1f2c21 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734710.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734710.txt @@ -14,6 +14,7 @@ CH$SMILES: CCN(CC)C1=CC(=C(C=C1)N=NC2=C(C=C(C=C2Br)[N+](=O)[O-])[N+](=O)[O-])NC( CH$IUPAC: InChI=1S/C18H19BrN6O5/c1-4-23(5-2)12-6-7-15(16(9-12)20-11(3)26)21-22-18-14(19)8-13(24(27)28)10-17(18)25(29)30/h6-10H,4-5H2,1-3H3,(H,20,26) CH$LINK: CAS 52697-38-8 CH$LINK: INCHIKEY WFFKSTRPZWRBEW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003370; Organic compounds; Organoheterocyclic compounds; Azobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734711.txt b/BAFG/MSBNK-BAFG-CSL25011734711.txt index 9d660b74eb4..60ee8e8b875 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734711.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734711.txt @@ -14,6 +14,7 @@ CH$SMILES: CCN(CC)C1=CC(=C(C=C1)N=NC2=C(C=C(C=C2Br)[N+](=O)[O-])[N+](=O)[O-])NC( CH$IUPAC: InChI=1S/C18H19BrN6O5/c1-4-23(5-2)12-6-7-15(16(9-12)20-11(3)26)21-22-18-14(19)8-13(24(27)28)10-17(18)25(29)30/h6-10H,4-5H2,1-3H3,(H,20,26) CH$LINK: CAS 52697-38-8 CH$LINK: INCHIKEY WFFKSTRPZWRBEW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003370; Organic compounds; Organoheterocyclic compounds; Azobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734712.txt b/BAFG/MSBNK-BAFG-CSL25011734712.txt index b0b9f6971be..edefab8883f 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734712.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734712.txt @@ -14,6 +14,7 @@ CH$SMILES: CCN(CC)C1=CC(=C(C=C1)N=NC2=C(C=C(C=C2Br)[N+](=O)[O-])[N+](=O)[O-])NC( CH$IUPAC: InChI=1S/C18H19BrN6O5/c1-4-23(5-2)12-6-7-15(16(9-12)20-11(3)26)21-22-18-14(19)8-13(24(27)28)10-17(18)25(29)30/h6-10H,4-5H2,1-3H3,(H,20,26) CH$LINK: CAS 52697-38-8 CH$LINK: INCHIKEY WFFKSTRPZWRBEW-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003370; Organic compounds; Organoheterocyclic compounds; Azobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734713.txt b/BAFG/MSBNK-BAFG-CSL25011734713.txt index d045494db96..b152110bb37 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734713.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734713.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=CC=C1N=NC2=C(C=CC3=C2C=CC(=C3)S(=O)(=O)O)O)S(=O)(=O)O CH$IUPAC: InChI=1S/C16H12N2O7S2/c19-15-8-1-10-9-13(27(23,24)25)6-7-14(10)16(15)18-17-11-2-4-12(5-3-11)26(20,21)22/h1-9,19H,(H,20,21,22)(H,23,24,25) CH$LINK: CAS 5859-11-0 CH$LINK: INCHIKEY KEYWXKLGZZGHMT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003597; Organic compounds; Benzenoids; Naphthalenes; Naphthalene sulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734714.txt b/BAFG/MSBNK-BAFG-CSL25011734714.txt index a0c52c38ab4..3468f46fd8d 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734714.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734714.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=CC=C1N=NC2=C(C=CC3=C2C=CC(=C3)S(=O)(=O)O)O)S(=O)(=O)O CH$IUPAC: InChI=1S/C16H12N2O7S2/c19-15-8-1-10-9-13(27(23,24)25)6-7-14(10)16(15)18-17-11-2-4-12(5-3-11)26(20,21)22/h1-9,19H,(H,20,21,22)(H,23,24,25) CH$LINK: CAS 5859-11-0 CH$LINK: INCHIKEY KEYWXKLGZZGHMT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003597; Organic compounds; Benzenoids; Naphthalenes; Naphthalene sulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734715.txt b/BAFG/MSBNK-BAFG-CSL25011734715.txt index 0a4d587f70d..de6dcba2d3a 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734715.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734715.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=CC=C1N=NC2=C(C=CC3=C2C=CC(=C3)S(=O)(=O)O)O)S(=O)(=O)O CH$IUPAC: InChI=1S/C16H12N2O7S2/c19-15-8-1-10-9-13(27(23,24)25)6-7-14(10)16(15)18-17-11-2-4-12(5-3-11)26(20,21)22/h1-9,19H,(H,20,21,22)(H,23,24,25) CH$LINK: CAS 5859-11-0 CH$LINK: INCHIKEY KEYWXKLGZZGHMT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003597; Organic compounds; Benzenoids; Naphthalenes; Naphthalene sulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL25011734716.txt b/BAFG/MSBNK-BAFG-CSL25011734716.txt index 6623e85036e..7fd6564b4be 100644 --- a/BAFG/MSBNK-BAFG-CSL25011734716.txt +++ b/BAFG/MSBNK-BAFG-CSL25011734716.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=CC=C1N=NC2=C(C=CC3=C2C=CC(=C3)S(=O)(=O)O)O)S(=O)(=O)O CH$IUPAC: InChI=1S/C16H12N2O7S2/c19-15-8-1-10-9-13(27(23,24)25)6-7-14(10)16(15)18-17-11-2-4-12(5-3-11)26(20,21)22/h1-9,19H,(H,20,21,22)(H,23,24,25) CH$LINK: CAS 5859-11-0 CH$LINK: INCHIKEY KEYWXKLGZZGHMT-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0003597; Organic compounds; Benzenoids; Naphthalenes; Naphthalene sulfonic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052934717.txt b/BAFG/MSBNK-BAFG-CSL26052934717.txt index 870223d1e78..7bc6816c88c 100644 --- a/BAFG/MSBNK-BAFG-CSL26052934717.txt +++ b/BAFG/MSBNK-BAFG-CSL26052934717.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=C(SC(=N1)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)/C(=N\OC)/C4=CSC(=N4)N CH$IUPAC: InChI=1S/C20H20N6O7S4/c1-7-10(3-11(27)28)37-20(22-7)36-5-8-4-34-17-13(16(30)26(17)14(8)18(31)32)24-15(29)12(25-33-2)9-6-35-19(21)23-9/h6,13,17H,3-5H2,1-2H3,(H2,21,23)(H,24,29)(H,27,28)(H,31,32)/b25-12-/t13-,17-/m1/s1 CH$LINK: CAS 69739-16-8 CH$LINK: INCHIKEY XDZKBRJLTGRPSS-BGZQYGJUSA-N +CH$LINK: ChemOnt CHEMONTID:0000162; Organic compounds; Organoheterocyclic compounds; Lactams; Beta lactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052934718.txt b/BAFG/MSBNK-BAFG-CSL26052934718.txt index 7f900205298..898161e8bb3 100644 --- a/BAFG/MSBNK-BAFG-CSL26052934718.txt +++ b/BAFG/MSBNK-BAFG-CSL26052934718.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=C(SC(=N1)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)/C(=N\OC)/C4=CSC(=N4)N CH$IUPAC: InChI=1S/C20H20N6O7S4/c1-7-10(3-11(27)28)37-20(22-7)36-5-8-4-34-17-13(16(30)26(17)14(8)18(31)32)24-15(29)12(25-33-2)9-6-35-19(21)23-9/h6,13,17H,3-5H2,1-2H3,(H2,21,23)(H,24,29)(H,27,28)(H,31,32)/b25-12-/t13-,17-/m1/s1 CH$LINK: CAS 69739-16-8 CH$LINK: INCHIKEY XDZKBRJLTGRPSS-BGZQYGJUSA-N +CH$LINK: ChemOnt CHEMONTID:0000162; Organic compounds; Organoheterocyclic compounds; Lactams; Beta lactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052934719.txt b/BAFG/MSBNK-BAFG-CSL26052934719.txt index 8fb2d439b60..aea237b35e0 100644 --- a/BAFG/MSBNK-BAFG-CSL26052934719.txt +++ b/BAFG/MSBNK-BAFG-CSL26052934719.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=C(SC(=N1)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)/C(=N\OC)/C4=CSC(=N4)N CH$IUPAC: InChI=1S/C20H20N6O7S4/c1-7-10(3-11(27)28)37-20(22-7)36-5-8-4-34-17-13(16(30)26(17)14(8)18(31)32)24-15(29)12(25-33-2)9-6-35-19(21)23-9/h6,13,17H,3-5H2,1-2H3,(H2,21,23)(H,24,29)(H,27,28)(H,31,32)/b25-12-/t13-,17-/m1/s1 CH$LINK: CAS 69739-16-8 CH$LINK: INCHIKEY XDZKBRJLTGRPSS-BGZQYGJUSA-N +CH$LINK: ChemOnt CHEMONTID:0000162; Organic compounds; Organoheterocyclic compounds; Lactams; Beta lactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052934720.txt b/BAFG/MSBNK-BAFG-CSL26052934720.txt index d8e210f0bf2..3c48a472e31 100644 --- a/BAFG/MSBNK-BAFG-CSL26052934720.txt +++ b/BAFG/MSBNK-BAFG-CSL26052934720.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=C(SC(=N1)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)/C(=N\OC)/C4=CSC(=N4)N CH$IUPAC: InChI=1S/C20H20N6O7S4/c1-7-10(3-11(27)28)37-20(22-7)36-5-8-4-34-17-13(16(30)26(17)14(8)18(31)32)24-15(29)12(25-33-2)9-6-35-19(21)23-9/h6,13,17H,3-5H2,1-2H3,(H2,21,23)(H,24,29)(H,27,28)(H,31,32)/b25-12-/t13-,17-/m1/s1 CH$LINK: CAS 69739-16-8 CH$LINK: INCHIKEY XDZKBRJLTGRPSS-BGZQYGJUSA-N +CH$LINK: ChemOnt CHEMONTID:0000162; Organic compounds; Organoheterocyclic compounds; Lactams; Beta lactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052934721.txt b/BAFG/MSBNK-BAFG-CSL26052934721.txt index 1e604fd3d9b..2824adf4dc6 100644 --- a/BAFG/MSBNK-BAFG-CSL26052934721.txt +++ b/BAFG/MSBNK-BAFG-CSL26052934721.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=C(SC(=N1)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)/C(=N\OC)/C4=CSC(=N4)N CH$IUPAC: InChI=1S/C20H20N6O7S4/c1-7-10(3-11(27)28)37-20(22-7)36-5-8-4-34-17-13(16(30)26(17)14(8)18(31)32)24-15(29)12(25-33-2)9-6-35-19(21)23-9/h6,13,17H,3-5H2,1-2H3,(H2,21,23)(H,24,29)(H,27,28)(H,31,32)/b25-12-/t13-,17-/m1/s1 CH$LINK: CAS 69739-16-8 CH$LINK: INCHIKEY XDZKBRJLTGRPSS-BGZQYGJUSA-N +CH$LINK: ChemOnt CHEMONTID:0000162; Organic compounds; Organoheterocyclic compounds; Lactams; Beta lactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052934722.txt b/BAFG/MSBNK-BAFG-CSL26052934722.txt index a41c62230b0..0bd6e471a45 100644 --- a/BAFG/MSBNK-BAFG-CSL26052934722.txt +++ b/BAFG/MSBNK-BAFG-CSL26052934722.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=C(SC(=N1)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)/C(=N\OC)/C4=CSC(=N4)N CH$IUPAC: InChI=1S/C20H20N6O7S4/c1-7-10(3-11(27)28)37-20(22-7)36-5-8-4-34-17-13(16(30)26(17)14(8)18(31)32)24-15(29)12(25-33-2)9-6-35-19(21)23-9/h6,13,17H,3-5H2,1-2H3,(H2,21,23)(H,24,29)(H,27,28)(H,31,32)/b25-12-/t13-,17-/m1/s1 CH$LINK: CAS 69739-16-8 CH$LINK: INCHIKEY XDZKBRJLTGRPSS-BGZQYGJUSA-N +CH$LINK: ChemOnt CHEMONTID:0000162; Organic compounds; Organoheterocyclic compounds; Lactams; Beta lactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052934723.txt b/BAFG/MSBNK-BAFG-CSL26052934723.txt index 22c85de6ec7..517253292e9 100644 --- a/BAFG/MSBNK-BAFG-CSL26052934723.txt +++ b/BAFG/MSBNK-BAFG-CSL26052934723.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=C(SC(=N1)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)/C(=N\OC)/C4=CSC(=N4)N CH$IUPAC: InChI=1S/C20H20N6O7S4/c1-7-10(3-11(27)28)37-20(22-7)36-5-8-4-34-17-13(16(30)26(17)14(8)18(31)32)24-15(29)12(25-33-2)9-6-35-19(21)23-9/h6,13,17H,3-5H2,1-2H3,(H2,21,23)(H,24,29)(H,27,28)(H,31,32)/b25-12-/t13-,17-/m1/s1 CH$LINK: CAS 69739-16-8 CH$LINK: INCHIKEY XDZKBRJLTGRPSS-BGZQYGJUSA-N +CH$LINK: ChemOnt CHEMONTID:0000162; Organic compounds; Organoheterocyclic compounds; Lactams; Beta lactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052934724.txt b/BAFG/MSBNK-BAFG-CSL26052934724.txt index 43764ddf2e8..437e2f9d25d 100644 --- a/BAFG/MSBNK-BAFG-CSL26052934724.txt +++ b/BAFG/MSBNK-BAFG-CSL26052934724.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=C(SC(=N1)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)/C(=N\OC)/C4=CSC(=N4)N CH$IUPAC: InChI=1S/C20H20N6O7S4/c1-7-10(3-11(27)28)37-20(22-7)36-5-8-4-34-17-13(16(30)26(17)14(8)18(31)32)24-15(29)12(25-33-2)9-6-35-19(21)23-9/h6,13,17H,3-5H2,1-2H3,(H2,21,23)(H,24,29)(H,27,28)(H,31,32)/b25-12-/t13-,17-/m1/s1 CH$LINK: CAS 69739-16-8 CH$LINK: INCHIKEY XDZKBRJLTGRPSS-BGZQYGJUSA-N +CH$LINK: ChemOnt CHEMONTID:0000162; Organic compounds; Organoheterocyclic compounds; Lactams; Beta lactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052934725.txt b/BAFG/MSBNK-BAFG-CSL26052934725.txt index 2754d1d1a26..58d770a7473 100644 --- a/BAFG/MSBNK-BAFG-CSL26052934725.txt +++ b/BAFG/MSBNK-BAFG-CSL26052934725.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=C(SC(=N1)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)/C(=N\OC)/C4=CSC(=N4)N CH$IUPAC: InChI=1S/C20H20N6O7S4/c1-7-10(3-11(27)28)37-20(22-7)36-5-8-4-34-17-13(16(30)26(17)14(8)18(31)32)24-15(29)12(25-33-2)9-6-35-19(21)23-9/h6,13,17H,3-5H2,1-2H3,(H2,21,23)(H,24,29)(H,27,28)(H,31,32)/b25-12-/t13-,17-/m1/s1 CH$LINK: CAS 69739-16-8 CH$LINK: INCHIKEY XDZKBRJLTGRPSS-BGZQYGJUSA-N +CH$LINK: ChemOnt CHEMONTID:0000162; Organic compounds; Organoheterocyclic compounds; Lactams; Beta lactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052934726.txt b/BAFG/MSBNK-BAFG-CSL26052934726.txt index 8f845f681c3..1aa4f0da4fa 100644 --- a/BAFG/MSBNK-BAFG-CSL26052934726.txt +++ b/BAFG/MSBNK-BAFG-CSL26052934726.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=C(SC(=N1)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)/C(=N\OC)/C4=CSC(=N4)N CH$IUPAC: InChI=1S/C20H20N6O7S4/c1-7-10(3-11(27)28)37-20(22-7)36-5-8-4-34-17-13(16(30)26(17)14(8)18(31)32)24-15(29)12(25-33-2)9-6-35-19(21)23-9/h6,13,17H,3-5H2,1-2H3,(H2,21,23)(H,24,29)(H,27,28)(H,31,32)/b25-12-/t13-,17-/m1/s1 CH$LINK: CAS 69739-16-8 CH$LINK: INCHIKEY XDZKBRJLTGRPSS-BGZQYGJUSA-N +CH$LINK: ChemOnt CHEMONTID:0000162; Organic compounds; Organoheterocyclic compounds; Lactams; Beta lactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052934727.txt b/BAFG/MSBNK-BAFG-CSL26052934727.txt index 72248fef5ff..a50b0156964 100644 --- a/BAFG/MSBNK-BAFG-CSL26052934727.txt +++ b/BAFG/MSBNK-BAFG-CSL26052934727.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=C(SC(=N1)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)/C(=N\OC)/C4=CSC(=N4)N CH$IUPAC: InChI=1S/C20H20N6O7S4/c1-7-10(3-11(27)28)37-20(22-7)36-5-8-4-34-17-13(16(30)26(17)14(8)18(31)32)24-15(29)12(25-33-2)9-6-35-19(21)23-9/h6,13,17H,3-5H2,1-2H3,(H2,21,23)(H,24,29)(H,27,28)(H,31,32)/b25-12-/t13-,17-/m1/s1 CH$LINK: CAS 69739-16-8 CH$LINK: INCHIKEY XDZKBRJLTGRPSS-BGZQYGJUSA-N +CH$LINK: ChemOnt CHEMONTID:0000162; Organic compounds; Organoheterocyclic compounds; Lactams; Beta lactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052934728.txt b/BAFG/MSBNK-BAFG-CSL26052934728.txt index 16aa5bc3e77..e51900dc22a 100644 --- a/BAFG/MSBNK-BAFG-CSL26052934728.txt +++ b/BAFG/MSBNK-BAFG-CSL26052934728.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=C(SC(=N1)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)/C(=N\OC)/C4=CSC(=N4)N CH$IUPAC: InChI=1S/C20H20N6O7S4/c1-7-10(3-11(27)28)37-20(22-7)36-5-8-4-34-17-13(16(30)26(17)14(8)18(31)32)24-15(29)12(25-33-2)9-6-35-19(21)23-9/h6,13,17H,3-5H2,1-2H3,(H2,21,23)(H,24,29)(H,27,28)(H,31,32)/b25-12-/t13-,17-/m1/s1 CH$LINK: CAS 69739-16-8 CH$LINK: INCHIKEY XDZKBRJLTGRPSS-BGZQYGJUSA-N +CH$LINK: ChemOnt CHEMONTID:0000162; Organic compounds; Organoheterocyclic compounds; Lactams; Beta lactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052934729.txt b/BAFG/MSBNK-BAFG-CSL26052934729.txt index f94758ab6af..6f99b4e6b36 100644 --- a/BAFG/MSBNK-BAFG-CSL26052934729.txt +++ b/BAFG/MSBNK-BAFG-CSL26052934729.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=C(SC(=N1)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)/C(=N\OC)/C4=CSC(=N4)N CH$IUPAC: InChI=1S/C20H20N6O7S4/c1-7-10(3-11(27)28)37-20(22-7)36-5-8-4-34-17-13(16(30)26(17)14(8)18(31)32)24-15(29)12(25-33-2)9-6-35-19(21)23-9/h6,13,17H,3-5H2,1-2H3,(H2,21,23)(H,24,29)(H,27,28)(H,31,32)/b25-12-/t13-,17-/m1/s1 CH$LINK: CAS 69739-16-8 CH$LINK: INCHIKEY XDZKBRJLTGRPSS-BGZQYGJUSA-N +CH$LINK: ChemOnt CHEMONTID:0000162; Organic compounds; Organoheterocyclic compounds; Lactams; Beta lactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052934730.txt b/BAFG/MSBNK-BAFG-CSL26052934730.txt index e9b7c1ab18c..d0144ca915e 100644 --- a/BAFG/MSBNK-BAFG-CSL26052934730.txt +++ b/BAFG/MSBNK-BAFG-CSL26052934730.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=C(SC(=N1)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)/C(=N\OC)/C4=CSC(=N4)N CH$IUPAC: InChI=1S/C20H20N6O7S4/c1-7-10(3-11(27)28)37-20(22-7)36-5-8-4-34-17-13(16(30)26(17)14(8)18(31)32)24-15(29)12(25-33-2)9-6-35-19(21)23-9/h6,13,17H,3-5H2,1-2H3,(H2,21,23)(H,24,29)(H,27,28)(H,31,32)/b25-12-/t13-,17-/m1/s1 CH$LINK: CAS 69739-16-8 CH$LINK: INCHIKEY XDZKBRJLTGRPSS-BGZQYGJUSA-N +CH$LINK: ChemOnt CHEMONTID:0000162; Organic compounds; Organoheterocyclic compounds; Lactams; Beta lactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052934731.txt b/BAFG/MSBNK-BAFG-CSL26052934731.txt index 9d0e45bc0dc..57ba60af40c 100644 --- a/BAFG/MSBNK-BAFG-CSL26052934731.txt +++ b/BAFG/MSBNK-BAFG-CSL26052934731.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=C(SC(=N1)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)/C(=N\OC)/C4=CSC(=N4)N CH$IUPAC: InChI=1S/C20H20N6O7S4/c1-7-10(3-11(27)28)37-20(22-7)36-5-8-4-34-17-13(16(30)26(17)14(8)18(31)32)24-15(29)12(25-33-2)9-6-35-19(21)23-9/h6,13,17H,3-5H2,1-2H3,(H2,21,23)(H,24,29)(H,27,28)(H,31,32)/b25-12-/t13-,17-/m1/s1 CH$LINK: CAS 69739-16-8 CH$LINK: INCHIKEY XDZKBRJLTGRPSS-BGZQYGJUSA-N +CH$LINK: ChemOnt CHEMONTID:0000162; Organic compounds; Organoheterocyclic compounds; Lactams; Beta lactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052934732.txt b/BAFG/MSBNK-BAFG-CSL26052934732.txt index c52a86e152b..bba27b8b9e3 100644 --- a/BAFG/MSBNK-BAFG-CSL26052934732.txt +++ b/BAFG/MSBNK-BAFG-CSL26052934732.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=C(SC(=N1)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)/C(=N\OC)/C4=CSC(=N4)N CH$IUPAC: InChI=1S/C20H20N6O7S4/c1-7-10(3-11(27)28)37-20(22-7)36-5-8-4-34-17-13(16(30)26(17)14(8)18(31)32)24-15(29)12(25-33-2)9-6-35-19(21)23-9/h6,13,17H,3-5H2,1-2H3,(H2,21,23)(H,24,29)(H,27,28)(H,31,32)/b25-12-/t13-,17-/m1/s1 CH$LINK: CAS 69739-16-8 CH$LINK: INCHIKEY XDZKBRJLTGRPSS-BGZQYGJUSA-N +CH$LINK: ChemOnt CHEMONTID:0000162; Organic compounds; Organoheterocyclic compounds; Lactams; Beta lactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052934733.txt b/BAFG/MSBNK-BAFG-CSL26052934733.txt index 63c46c47113..3a1ba711a56 100644 --- a/BAFG/MSBNK-BAFG-CSL26052934733.txt +++ b/BAFG/MSBNK-BAFG-CSL26052934733.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=C(OC(=C1)[N+](=O)[O-])C(=O)O CH$IUPAC: InChI=1S/C5H3NO5/c7-5(8)3-1-2-4(11-3)6(9)10/h1-2H,(H,7,8) CH$LINK: CAS 645-12-5 CH$LINK: INCHIKEY IODMEDPPCXSFLD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000194; Organic compounds; Organoheterocyclic compounds; Furans; Nitrofurans AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052934734.txt b/BAFG/MSBNK-BAFG-CSL26052934734.txt index 85a90aec681..2fc0067e99b 100644 --- a/BAFG/MSBNK-BAFG-CSL26052934734.txt +++ b/BAFG/MSBNK-BAFG-CSL26052934734.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=C(OC(=C1)[N+](=O)[O-])C(=O)O CH$IUPAC: InChI=1S/C5H3NO5/c7-5(8)3-1-2-4(11-3)6(9)10/h1-2H,(H,7,8) CH$LINK: CAS 645-12-5 CH$LINK: INCHIKEY IODMEDPPCXSFLD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000194; Organic compounds; Organoheterocyclic compounds; Furans; Nitrofurans AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052934735.txt b/BAFG/MSBNK-BAFG-CSL26052934735.txt index 8695621155e..3992419140b 100644 --- a/BAFG/MSBNK-BAFG-CSL26052934735.txt +++ b/BAFG/MSBNK-BAFG-CSL26052934735.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=C(OC(=C1)[N+](=O)[O-])C(=O)O CH$IUPAC: InChI=1S/C5H3NO5/c7-5(8)3-1-2-4(11-3)6(9)10/h1-2H,(H,7,8) CH$LINK: CAS 645-12-5 CH$LINK: INCHIKEY IODMEDPPCXSFLD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000194; Organic compounds; Organoheterocyclic compounds; Furans; Nitrofurans AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052934736.txt b/BAFG/MSBNK-BAFG-CSL26052934736.txt index 174622337c1..34934f551d7 100644 --- a/BAFG/MSBNK-BAFG-CSL26052934736.txt +++ b/BAFG/MSBNK-BAFG-CSL26052934736.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=C(OC(=C1)[N+](=O)[O-])C(=O)O CH$IUPAC: InChI=1S/C5H3NO5/c7-5(8)3-1-2-4(11-3)6(9)10/h1-2H,(H,7,8) CH$LINK: CAS 645-12-5 CH$LINK: INCHIKEY IODMEDPPCXSFLD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000194; Organic compounds; Organoheterocyclic compounds; Furans; Nitrofurans AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052934737.txt b/BAFG/MSBNK-BAFG-CSL26052934737.txt index 427a1c6aa5c..2f9e1b3988a 100644 --- a/BAFG/MSBNK-BAFG-CSL26052934737.txt +++ b/BAFG/MSBNK-BAFG-CSL26052934737.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=C(OC(=C1)[N+](=O)[O-])C(=O)O CH$IUPAC: InChI=1S/C5H3NO5/c7-5(8)3-1-2-4(11-3)6(9)10/h1-2H,(H,7,8) CH$LINK: CAS 645-12-5 CH$LINK: INCHIKEY IODMEDPPCXSFLD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000194; Organic compounds; Organoheterocyclic compounds; Furans; Nitrofurans AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052934738.txt b/BAFG/MSBNK-BAFG-CSL26052934738.txt index 88e7a7f7d7b..bc4cc5478d8 100644 --- a/BAFG/MSBNK-BAFG-CSL26052934738.txt +++ b/BAFG/MSBNK-BAFG-CSL26052934738.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=C(OC(=C1)[N+](=O)[O-])C(=O)O CH$IUPAC: InChI=1S/C5H3NO5/c7-5(8)3-1-2-4(11-3)6(9)10/h1-2H,(H,7,8) CH$LINK: CAS 645-12-5 CH$LINK: INCHIKEY IODMEDPPCXSFLD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000194; Organic compounds; Organoheterocyclic compounds; Furans; Nitrofurans AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052934739.txt b/BAFG/MSBNK-BAFG-CSL26052934739.txt index bde4b534084..22039440eb0 100644 --- a/BAFG/MSBNK-BAFG-CSL26052934739.txt +++ b/BAFG/MSBNK-BAFG-CSL26052934739.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=C(OC(=C1)[N+](=O)[O-])C(=O)O CH$IUPAC: InChI=1S/C5H3NO5/c7-5(8)3-1-2-4(11-3)6(9)10/h1-2H,(H,7,8) CH$LINK: CAS 645-12-5 CH$LINK: INCHIKEY IODMEDPPCXSFLD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000194; Organic compounds; Organoheterocyclic compounds; Furans; Nitrofurans AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052934740.txt b/BAFG/MSBNK-BAFG-CSL26052934740.txt index e7701524a38..03c8282bc5e 100644 --- a/BAFG/MSBNK-BAFG-CSL26052934740.txt +++ b/BAFG/MSBNK-BAFG-CSL26052934740.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=C(OC(=C1)[N+](=O)[O-])C(=O)O CH$IUPAC: InChI=1S/C5H3NO5/c7-5(8)3-1-2-4(11-3)6(9)10/h1-2H,(H,7,8) CH$LINK: CAS 645-12-5 CH$LINK: INCHIKEY IODMEDPPCXSFLD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000194; Organic compounds; Organoheterocyclic compounds; Furans; Nitrofurans AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052934741.txt b/BAFG/MSBNK-BAFG-CSL26052934741.txt index fb4322a6591..a8403545d02 100644 --- a/BAFG/MSBNK-BAFG-CSL26052934741.txt +++ b/BAFG/MSBNK-BAFG-CSL26052934741.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=C(OC(=C1)[N+](=O)[O-])C(=O)O CH$IUPAC: InChI=1S/C5H3NO5/c7-5(8)3-1-2-4(11-3)6(9)10/h1-2H,(H,7,8) CH$LINK: CAS 645-12-5 CH$LINK: INCHIKEY IODMEDPPCXSFLD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000194; Organic compounds; Organoheterocyclic compounds; Furans; Nitrofurans AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052934742.txt b/BAFG/MSBNK-BAFG-CSL26052934742.txt index 846b826c3e1..089c90cbd16 100644 --- a/BAFG/MSBNK-BAFG-CSL26052934742.txt +++ b/BAFG/MSBNK-BAFG-CSL26052934742.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=C(OC(=C1)[N+](=O)[O-])C(=O)O CH$IUPAC: InChI=1S/C5H3NO5/c7-5(8)3-1-2-4(11-3)6(9)10/h1-2H,(H,7,8) CH$LINK: CAS 645-12-5 CH$LINK: INCHIKEY IODMEDPPCXSFLD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000194; Organic compounds; Organoheterocyclic compounds; Furans; Nitrofurans AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052934743.txt b/BAFG/MSBNK-BAFG-CSL26052934743.txt index ffdedac6c7f..cda8baf4990 100644 --- a/BAFG/MSBNK-BAFG-CSL26052934743.txt +++ b/BAFG/MSBNK-BAFG-CSL26052934743.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=C(OC(=C1)[N+](=O)[O-])C(=O)O CH$IUPAC: InChI=1S/C5H3NO5/c7-5(8)3-1-2-4(11-3)6(9)10/h1-2H,(H,7,8) CH$LINK: CAS 645-12-5 CH$LINK: INCHIKEY IODMEDPPCXSFLD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000194; Organic compounds; Organoheterocyclic compounds; Furans; Nitrofurans AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052934744.txt b/BAFG/MSBNK-BAFG-CSL26052934744.txt index f83132cd501..2b9e19a8f8e 100644 --- a/BAFG/MSBNK-BAFG-CSL26052934744.txt +++ b/BAFG/MSBNK-BAFG-CSL26052934744.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=C(OC(=C1)[N+](=O)[O-])C(=O)O CH$IUPAC: InChI=1S/C5H3NO5/c7-5(8)3-1-2-4(11-3)6(9)10/h1-2H,(H,7,8) CH$LINK: CAS 645-12-5 CH$LINK: INCHIKEY IODMEDPPCXSFLD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000194; Organic compounds; Organoheterocyclic compounds; Furans; Nitrofurans AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052934745.txt b/BAFG/MSBNK-BAFG-CSL26052934745.txt index e32df717b40..4d75b7ccc00 100644 --- a/BAFG/MSBNK-BAFG-CSL26052934745.txt +++ b/BAFG/MSBNK-BAFG-CSL26052934745.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=C(OC(=C1)[N+](=O)[O-])C(=O)O CH$IUPAC: InChI=1S/C5H3NO5/c7-5(8)3-1-2-4(11-3)6(9)10/h1-2H,(H,7,8) CH$LINK: CAS 645-12-5 CH$LINK: INCHIKEY IODMEDPPCXSFLD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000194; Organic compounds; Organoheterocyclic compounds; Furans; Nitrofurans AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052934746.txt b/BAFG/MSBNK-BAFG-CSL26052934746.txt index d299d6accd1..21c83ce1894 100644 --- a/BAFG/MSBNK-BAFG-CSL26052934746.txt +++ b/BAFG/MSBNK-BAFG-CSL26052934746.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=C(OC(=C1)[N+](=O)[O-])C(=O)O CH$IUPAC: InChI=1S/C5H3NO5/c7-5(8)3-1-2-4(11-3)6(9)10/h1-2H,(H,7,8) CH$LINK: CAS 645-12-5 CH$LINK: INCHIKEY IODMEDPPCXSFLD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000194; Organic compounds; Organoheterocyclic compounds; Furans; Nitrofurans AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052934747.txt b/BAFG/MSBNK-BAFG-CSL26052934747.txt index a50ff3137cb..1bff53f7952 100644 --- a/BAFG/MSBNK-BAFG-CSL26052934747.txt +++ b/BAFG/MSBNK-BAFG-CSL26052934747.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=C(OC(=C1)[N+](=O)[O-])C(=O)O CH$IUPAC: InChI=1S/C5H3NO5/c7-5(8)3-1-2-4(11-3)6(9)10/h1-2H,(H,7,8) CH$LINK: CAS 645-12-5 CH$LINK: INCHIKEY IODMEDPPCXSFLD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000194; Organic compounds; Organoheterocyclic compounds; Furans; Nitrofurans AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052934748.txt b/BAFG/MSBNK-BAFG-CSL26052934748.txt index 1666f235815..890f4300590 100644 --- a/BAFG/MSBNK-BAFG-CSL26052934748.txt +++ b/BAFG/MSBNK-BAFG-CSL26052934748.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=C(OC(=C1)[N+](=O)[O-])C(=O)O CH$IUPAC: InChI=1S/C5H3NO5/c7-5(8)3-1-2-4(11-3)6(9)10/h1-2H,(H,7,8) CH$LINK: CAS 645-12-5 CH$LINK: INCHIKEY IODMEDPPCXSFLD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000194; Organic compounds; Organoheterocyclic compounds; Furans; Nitrofurans AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052934749.txt b/BAFG/MSBNK-BAFG-CSL26052934749.txt index 864d9576b44..0c97f7b8d05 100644 --- a/BAFG/MSBNK-BAFG-CSL26052934749.txt +++ b/BAFG/MSBNK-BAFG-CSL26052934749.txt @@ -15,6 +15,7 @@ CH$SMILES: c1nc2c(n1COCCO)[nH]c(=N)nc2O CH$IUPAC: InChI=1S/C8H11N5O3/c9-8-11-6-5(7(15)12-8)10-3-13(6)4-16-2-1-14/h3,14H,1-2,4H2,(H3,9,11,12,15) CH$LINK: CAS 59277-89-3 CH$LINK: INCHIKEY MKUXAQIIEYXACX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052934750.txt b/BAFG/MSBNK-BAFG-CSL26052934750.txt index 4437a0fd727..9feb10dbb3d 100644 --- a/BAFG/MSBNK-BAFG-CSL26052934750.txt +++ b/BAFG/MSBNK-BAFG-CSL26052934750.txt @@ -15,6 +15,7 @@ CH$SMILES: c1nc2c(n1COCCO)[nH]c(=N)nc2O CH$IUPAC: InChI=1S/C8H11N5O3/c9-8-11-6-5(7(15)12-8)10-3-13(6)4-16-2-1-14/h3,14H,1-2,4H2,(H3,9,11,12,15) CH$LINK: CAS 59277-89-3 CH$LINK: INCHIKEY MKUXAQIIEYXACX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052934751.txt b/BAFG/MSBNK-BAFG-CSL26052934751.txt index 112053c985b..0d150a27fd9 100644 --- a/BAFG/MSBNK-BAFG-CSL26052934751.txt +++ b/BAFG/MSBNK-BAFG-CSL26052934751.txt @@ -15,6 +15,7 @@ CH$SMILES: c1nc2c(n1COCCO)[nH]c(=N)nc2O CH$IUPAC: InChI=1S/C8H11N5O3/c9-8-11-6-5(7(15)12-8)10-3-13(6)4-16-2-1-14/h3,14H,1-2,4H2,(H3,9,11,12,15) CH$LINK: CAS 59277-89-3 CH$LINK: INCHIKEY MKUXAQIIEYXACX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052934752.txt b/BAFG/MSBNK-BAFG-CSL26052934752.txt index 86285c924b5..7db8633134e 100644 --- a/BAFG/MSBNK-BAFG-CSL26052934752.txt +++ b/BAFG/MSBNK-BAFG-CSL26052934752.txt @@ -15,6 +15,7 @@ CH$SMILES: c1nc2c(n1COCCO)[nH]c(=N)nc2O CH$IUPAC: InChI=1S/C8H11N5O3/c9-8-11-6-5(7(15)12-8)10-3-13(6)4-16-2-1-14/h3,14H,1-2,4H2,(H3,9,11,12,15) CH$LINK: CAS 59277-89-3 CH$LINK: INCHIKEY MKUXAQIIEYXACX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052934753.txt b/BAFG/MSBNK-BAFG-CSL26052934753.txt index c7c378dbea2..a7f9914997c 100644 --- a/BAFG/MSBNK-BAFG-CSL26052934753.txt +++ b/BAFG/MSBNK-BAFG-CSL26052934753.txt @@ -15,6 +15,7 @@ CH$SMILES: c1nc2c(n1COCCO)[nH]c(=N)nc2O CH$IUPAC: InChI=1S/C8H11N5O3/c9-8-11-6-5(7(15)12-8)10-3-13(6)4-16-2-1-14/h3,14H,1-2,4H2,(H3,9,11,12,15) CH$LINK: CAS 59277-89-3 CH$LINK: INCHIKEY MKUXAQIIEYXACX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052934754.txt b/BAFG/MSBNK-BAFG-CSL26052934754.txt index c55dfa29e7b..6615f2ea3b0 100644 --- a/BAFG/MSBNK-BAFG-CSL26052934754.txt +++ b/BAFG/MSBNK-BAFG-CSL26052934754.txt @@ -15,6 +15,7 @@ CH$SMILES: c1nc2c(n1COCCO)[nH]c(=N)nc2O CH$IUPAC: InChI=1S/C8H11N5O3/c9-8-11-6-5(7(15)12-8)10-3-13(6)4-16-2-1-14/h3,14H,1-2,4H2,(H3,9,11,12,15) CH$LINK: CAS 59277-89-3 CH$LINK: INCHIKEY MKUXAQIIEYXACX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052934755.txt b/BAFG/MSBNK-BAFG-CSL26052934755.txt index ab02dde6175..ab449e92924 100644 --- a/BAFG/MSBNK-BAFG-CSL26052934755.txt +++ b/BAFG/MSBNK-BAFG-CSL26052934755.txt @@ -15,6 +15,7 @@ CH$SMILES: c1nc2c(n1COCCO)[nH]c(=N)nc2O CH$IUPAC: InChI=1S/C8H11N5O3/c9-8-11-6-5(7(15)12-8)10-3-13(6)4-16-2-1-14/h3,14H,1-2,4H2,(H3,9,11,12,15) CH$LINK: CAS 59277-89-3 CH$LINK: INCHIKEY MKUXAQIIEYXACX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052934756.txt b/BAFG/MSBNK-BAFG-CSL26052934756.txt index ce3ec555b89..84dfe32810a 100644 --- a/BAFG/MSBNK-BAFG-CSL26052934756.txt +++ b/BAFG/MSBNK-BAFG-CSL26052934756.txt @@ -15,6 +15,7 @@ CH$SMILES: c1nc2c(n1COCCO)[nH]c(=N)nc2O CH$IUPAC: InChI=1S/C8H11N5O3/c9-8-11-6-5(7(15)12-8)10-3-13(6)4-16-2-1-14/h3,14H,1-2,4H2,(H3,9,11,12,15) CH$LINK: CAS 59277-89-3 CH$LINK: INCHIKEY MKUXAQIIEYXACX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052934757.txt b/BAFG/MSBNK-BAFG-CSL26052934757.txt index c0afefaf215..3d706d31f3b 100644 --- a/BAFG/MSBNK-BAFG-CSL26052934757.txt +++ b/BAFG/MSBNK-BAFG-CSL26052934757.txt @@ -15,6 +15,7 @@ CH$SMILES: c1nc2c(n1COCCO)[nH]c(=N)nc2O CH$IUPAC: InChI=1S/C8H11N5O3/c9-8-11-6-5(7(15)12-8)10-3-13(6)4-16-2-1-14/h3,14H,1-2,4H2,(H3,9,11,12,15) CH$LINK: CAS 59277-89-3 CH$LINK: INCHIKEY MKUXAQIIEYXACX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052934758.txt b/BAFG/MSBNK-BAFG-CSL26052934758.txt index adbd68a571c..7c7670895aa 100644 --- a/BAFG/MSBNK-BAFG-CSL26052934758.txt +++ b/BAFG/MSBNK-BAFG-CSL26052934758.txt @@ -15,6 +15,7 @@ CH$SMILES: c1nc2c(n1COCCO)[nH]c(=N)nc2O CH$IUPAC: InChI=1S/C8H11N5O3/c9-8-11-6-5(7(15)12-8)10-3-13(6)4-16-2-1-14/h3,14H,1-2,4H2,(H3,9,11,12,15) CH$LINK: CAS 59277-89-3 CH$LINK: INCHIKEY MKUXAQIIEYXACX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052934759.txt b/BAFG/MSBNK-BAFG-CSL26052934759.txt index 2a092cb4cf6..1784e271056 100644 --- a/BAFG/MSBNK-BAFG-CSL26052934759.txt +++ b/BAFG/MSBNK-BAFG-CSL26052934759.txt @@ -15,6 +15,7 @@ CH$SMILES: c1nc2c(n1COCCO)[nH]c(=N)nc2O CH$IUPAC: InChI=1S/C8H11N5O3/c9-8-11-6-5(7(15)12-8)10-3-13(6)4-16-2-1-14/h3,14H,1-2,4H2,(H3,9,11,12,15) CH$LINK: CAS 59277-89-3 CH$LINK: INCHIKEY MKUXAQIIEYXACX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052934760.txt b/BAFG/MSBNK-BAFG-CSL26052934760.txt index 23c6d3048e1..ebb81da1ee0 100644 --- a/BAFG/MSBNK-BAFG-CSL26052934760.txt +++ b/BAFG/MSBNK-BAFG-CSL26052934760.txt @@ -15,6 +15,7 @@ CH$SMILES: c1nc2c(n1COCCO)[nH]c(=N)nc2O CH$IUPAC: InChI=1S/C8H11N5O3/c9-8-11-6-5(7(15)12-8)10-3-13(6)4-16-2-1-14/h3,14H,1-2,4H2,(H3,9,11,12,15) CH$LINK: CAS 59277-89-3 CH$LINK: INCHIKEY MKUXAQIIEYXACX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052934761.txt b/BAFG/MSBNK-BAFG-CSL26052934761.txt index 9dd9db9d1d9..66521933ba5 100644 --- a/BAFG/MSBNK-BAFG-CSL26052934761.txt +++ b/BAFG/MSBNK-BAFG-CSL26052934761.txt @@ -15,6 +15,7 @@ CH$SMILES: c1nc2c(n1COCCO)[nH]c(=N)nc2O CH$IUPAC: InChI=1S/C8H11N5O3/c9-8-11-6-5(7(15)12-8)10-3-13(6)4-16-2-1-14/h3,14H,1-2,4H2,(H3,9,11,12,15) CH$LINK: CAS 59277-89-3 CH$LINK: INCHIKEY MKUXAQIIEYXACX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052934762.txt b/BAFG/MSBNK-BAFG-CSL26052934762.txt index 682fa7b700b..93da2860f35 100644 --- a/BAFG/MSBNK-BAFG-CSL26052934762.txt +++ b/BAFG/MSBNK-BAFG-CSL26052934762.txt @@ -15,6 +15,7 @@ CH$SMILES: c1nc2c(n1COCCO)[nH]c(=N)nc2O CH$IUPAC: InChI=1S/C8H11N5O3/c9-8-11-6-5(7(15)12-8)10-3-13(6)4-16-2-1-14/h3,14H,1-2,4H2,(H3,9,11,12,15) CH$LINK: CAS 59277-89-3 CH$LINK: INCHIKEY MKUXAQIIEYXACX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052934763.txt b/BAFG/MSBNK-BAFG-CSL26052934763.txt index 1dda56f469c..0be6a0dce7b 100644 --- a/BAFG/MSBNK-BAFG-CSL26052934763.txt +++ b/BAFG/MSBNK-BAFG-CSL26052934763.txt @@ -15,6 +15,7 @@ CH$SMILES: c1nc2c(n1COCCO)[nH]c(=N)nc2O CH$IUPAC: InChI=1S/C8H11N5O3/c9-8-11-6-5(7(15)12-8)10-3-13(6)4-16-2-1-14/h3,14H,1-2,4H2,(H3,9,11,12,15) CH$LINK: CAS 59277-89-3 CH$LINK: INCHIKEY MKUXAQIIEYXACX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052934764.txt b/BAFG/MSBNK-BAFG-CSL26052934764.txt index da8ba3ca7c8..e54df86339a 100644 --- a/BAFG/MSBNK-BAFG-CSL26052934764.txt +++ b/BAFG/MSBNK-BAFG-CSL26052934764.txt @@ -15,6 +15,7 @@ CH$SMILES: c1nc2c(n1COCCO)[nH]c(=N)nc2O CH$IUPAC: InChI=1S/C8H11N5O3/c9-8-11-6-5(7(15)12-8)10-3-13(6)4-16-2-1-14/h3,14H,1-2,4H2,(H3,9,11,12,15) CH$LINK: CAS 59277-89-3 CH$LINK: INCHIKEY MKUXAQIIEYXACX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000245; Organic compounds; Organoheterocyclic compounds; Imidazopyrimidines; Purines and purine derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052934765.txt b/BAFG/MSBNK-BAFG-CSL26052934765.txt index fdffed9fa25..9fb5e34e939 100644 --- a/BAFG/MSBNK-BAFG-CSL26052934765.txt +++ b/BAFG/MSBNK-BAFG-CSL26052934765.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)C(=O)OCCOCCOC(=O)C2=CC=CC=C2 CH$IUPAC: InChI=1S/C18H18O5/c19-17(15-7-3-1-4-8-15)22-13-11-21-12-14-23-18(20)16-9-5-2-6-10-16/h1-10H,11-14H2 CH$LINK: CAS 120-55-8 CH$LINK: INCHIKEY NXQMCAOPTPLPRL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052934766.txt b/BAFG/MSBNK-BAFG-CSL26052934766.txt index e0fb9c27e77..7d8d6a51de4 100644 --- a/BAFG/MSBNK-BAFG-CSL26052934766.txt +++ b/BAFG/MSBNK-BAFG-CSL26052934766.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)C(=O)OCCOCCOC(=O)C2=CC=CC=C2 CH$IUPAC: InChI=1S/C18H18O5/c19-17(15-7-3-1-4-8-15)22-13-11-21-12-14-23-18(20)16-9-5-2-6-10-16/h1-10H,11-14H2 CH$LINK: CAS 120-55-8 CH$LINK: INCHIKEY NXQMCAOPTPLPRL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052934767.txt b/BAFG/MSBNK-BAFG-CSL26052934767.txt index e9f2b6b80eb..d50fb9daf69 100644 --- a/BAFG/MSBNK-BAFG-CSL26052934767.txt +++ b/BAFG/MSBNK-BAFG-CSL26052934767.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)C(=O)OCCOCCOC(=O)C2=CC=CC=C2 CH$IUPAC: InChI=1S/C18H18O5/c19-17(15-7-3-1-4-8-15)22-13-11-21-12-14-23-18(20)16-9-5-2-6-10-16/h1-10H,11-14H2 CH$LINK: CAS 120-55-8 CH$LINK: INCHIKEY NXQMCAOPTPLPRL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052934768.txt b/BAFG/MSBNK-BAFG-CSL26052934768.txt index 39394ee4f0e..4147ff2f2ae 100644 --- a/BAFG/MSBNK-BAFG-CSL26052934768.txt +++ b/BAFG/MSBNK-BAFG-CSL26052934768.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)C(=O)OCCOCCOC(=O)C2=CC=CC=C2 CH$IUPAC: InChI=1S/C18H18O5/c19-17(15-7-3-1-4-8-15)22-13-11-21-12-14-23-18(20)16-9-5-2-6-10-16/h1-10H,11-14H2 CH$LINK: CAS 120-55-8 CH$LINK: INCHIKEY NXQMCAOPTPLPRL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052934769.txt b/BAFG/MSBNK-BAFG-CSL26052934769.txt index 72dacd6ddc0..4c34f8c3e8a 100644 --- a/BAFG/MSBNK-BAFG-CSL26052934769.txt +++ b/BAFG/MSBNK-BAFG-CSL26052934769.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)C(=O)OCCOCCOC(=O)C2=CC=CC=C2 CH$IUPAC: InChI=1S/C18H18O5/c19-17(15-7-3-1-4-8-15)22-13-11-21-12-14-23-18(20)16-9-5-2-6-10-16/h1-10H,11-14H2 CH$LINK: CAS 120-55-8 CH$LINK: INCHIKEY NXQMCAOPTPLPRL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052934770.txt b/BAFG/MSBNK-BAFG-CSL26052934770.txt index eddeac03e45..b04a48f0194 100644 --- a/BAFG/MSBNK-BAFG-CSL26052934770.txt +++ b/BAFG/MSBNK-BAFG-CSL26052934770.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)C(=O)OCCOCCOC(=O)C2=CC=CC=C2 CH$IUPAC: InChI=1S/C18H18O5/c19-17(15-7-3-1-4-8-15)22-13-11-21-12-14-23-18(20)16-9-5-2-6-10-16/h1-10H,11-14H2 CH$LINK: CAS 120-55-8 CH$LINK: INCHIKEY NXQMCAOPTPLPRL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052934771.txt b/BAFG/MSBNK-BAFG-CSL26052934771.txt index 782a1d0696a..621b0d585b6 100644 --- a/BAFG/MSBNK-BAFG-CSL26052934771.txt +++ b/BAFG/MSBNK-BAFG-CSL26052934771.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)C(=O)OCCOCCOC(=O)C2=CC=CC=C2 CH$IUPAC: InChI=1S/C18H18O5/c19-17(15-7-3-1-4-8-15)22-13-11-21-12-14-23-18(20)16-9-5-2-6-10-16/h1-10H,11-14H2 CH$LINK: CAS 120-55-8 CH$LINK: INCHIKEY NXQMCAOPTPLPRL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052934772.txt b/BAFG/MSBNK-BAFG-CSL26052934772.txt index ece4efece91..8356cb3254c 100644 --- a/BAFG/MSBNK-BAFG-CSL26052934772.txt +++ b/BAFG/MSBNK-BAFG-CSL26052934772.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)C(=O)OCCOCCOC(=O)C2=CC=CC=C2 CH$IUPAC: InChI=1S/C18H18O5/c19-17(15-7-3-1-4-8-15)22-13-11-21-12-14-23-18(20)16-9-5-2-6-10-16/h1-10H,11-14H2 CH$LINK: CAS 120-55-8 CH$LINK: INCHIKEY NXQMCAOPTPLPRL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052934773.txt b/BAFG/MSBNK-BAFG-CSL26052934773.txt index bbe731bdcd2..f07bbd1d006 100644 --- a/BAFG/MSBNK-BAFG-CSL26052934773.txt +++ b/BAFG/MSBNK-BAFG-CSL26052934773.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)C(=O)OCCOCCOC(=O)C2=CC=CC=C2 CH$IUPAC: InChI=1S/C18H18O5/c19-17(15-7-3-1-4-8-15)22-13-11-21-12-14-23-18(20)16-9-5-2-6-10-16/h1-10H,11-14H2 CH$LINK: CAS 120-55-8 CH$LINK: INCHIKEY NXQMCAOPTPLPRL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052934774.txt b/BAFG/MSBNK-BAFG-CSL26052934774.txt index a8a597b1e8d..71dd040f9d3 100644 --- a/BAFG/MSBNK-BAFG-CSL26052934774.txt +++ b/BAFG/MSBNK-BAFG-CSL26052934774.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)C(=O)OCCOCCOC(=O)C2=CC=CC=C2 CH$IUPAC: InChI=1S/C18H18O5/c19-17(15-7-3-1-4-8-15)22-13-11-21-12-14-23-18(20)16-9-5-2-6-10-16/h1-10H,11-14H2 CH$LINK: CAS 120-55-8 CH$LINK: INCHIKEY NXQMCAOPTPLPRL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052934775.txt b/BAFG/MSBNK-BAFG-CSL26052934775.txt index 7f0fa1a1626..a4740b276ee 100644 --- a/BAFG/MSBNK-BAFG-CSL26052934775.txt +++ b/BAFG/MSBNK-BAFG-CSL26052934775.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)C(=O)OCCOCCOC(=O)C2=CC=CC=C2 CH$IUPAC: InChI=1S/C18H18O5/c19-17(15-7-3-1-4-8-15)22-13-11-21-12-14-23-18(20)16-9-5-2-6-10-16/h1-10H,11-14H2 CH$LINK: CAS 120-55-8 CH$LINK: INCHIKEY NXQMCAOPTPLPRL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052934776.txt b/BAFG/MSBNK-BAFG-CSL26052934776.txt index 27f379f0e1f..a777ed9c23d 100644 --- a/BAFG/MSBNK-BAFG-CSL26052934776.txt +++ b/BAFG/MSBNK-BAFG-CSL26052934776.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)C(=O)OCCOCCOC(=O)C2=CC=CC=C2 CH$IUPAC: InChI=1S/C18H18O5/c19-17(15-7-3-1-4-8-15)22-13-11-21-12-14-23-18(20)16-9-5-2-6-10-16/h1-10H,11-14H2 CH$LINK: CAS 120-55-8 CH$LINK: INCHIKEY NXQMCAOPTPLPRL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052934777.txt b/BAFG/MSBNK-BAFG-CSL26052934777.txt index 93b247d4c4a..2eaf796e6c7 100644 --- a/BAFG/MSBNK-BAFG-CSL26052934777.txt +++ b/BAFG/MSBNK-BAFG-CSL26052934777.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)C(=O)OCCOCCOC(=O)C2=CC=CC=C2 CH$IUPAC: InChI=1S/C18H18O5/c19-17(15-7-3-1-4-8-15)22-13-11-21-12-14-23-18(20)16-9-5-2-6-10-16/h1-10H,11-14H2 CH$LINK: CAS 120-55-8 CH$LINK: INCHIKEY NXQMCAOPTPLPRL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052934778.txt b/BAFG/MSBNK-BAFG-CSL26052934778.txt index cbfc08aeb12..f70bb652d3b 100644 --- a/BAFG/MSBNK-BAFG-CSL26052934778.txt +++ b/BAFG/MSBNK-BAFG-CSL26052934778.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)C(=O)OCCOCCOC(=O)C2=CC=CC=C2 CH$IUPAC: InChI=1S/C18H18O5/c19-17(15-7-3-1-4-8-15)22-13-11-21-12-14-23-18(20)16-9-5-2-6-10-16/h1-10H,11-14H2 CH$LINK: CAS 120-55-8 CH$LINK: INCHIKEY NXQMCAOPTPLPRL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052934779.txt b/BAFG/MSBNK-BAFG-CSL26052934779.txt index bc8cd2f0dae..d39ae3ac8b9 100644 --- a/BAFG/MSBNK-BAFG-CSL26052934779.txt +++ b/BAFG/MSBNK-BAFG-CSL26052934779.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)C(=O)OCCOCCOC(=O)C2=CC=CC=C2 CH$IUPAC: InChI=1S/C18H18O5/c19-17(15-7-3-1-4-8-15)22-13-11-21-12-14-23-18(20)16-9-5-2-6-10-16/h1-10H,11-14H2 CH$LINK: CAS 120-55-8 CH$LINK: INCHIKEY NXQMCAOPTPLPRL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052934780.txt b/BAFG/MSBNK-BAFG-CSL26052934780.txt index 179ad061c48..5d2f914fe93 100644 --- a/BAFG/MSBNK-BAFG-CSL26052934780.txt +++ b/BAFG/MSBNK-BAFG-CSL26052934780.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)C(=O)OCCOCCOC(=O)C2=CC=CC=C2 CH$IUPAC: InChI=1S/C18H18O5/c19-17(15-7-3-1-4-8-15)22-13-11-21-12-14-23-18(20)16-9-5-2-6-10-16/h1-10H,11-14H2 CH$LINK: CAS 120-55-8 CH$LINK: INCHIKEY NXQMCAOPTPLPRL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052934781.txt b/BAFG/MSBNK-BAFG-CSL26052934781.txt index bb52f1181c1..6386228e9a9 100644 --- a/BAFG/MSBNK-BAFG-CSL26052934781.txt +++ b/BAFG/MSBNK-BAFG-CSL26052934781.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=C(SC(=N1)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)/C(=N\OC)/C4=CSC(=N4)N CH$IUPAC: InChI=1S/C20H20N6O7S4/c1-7-10(3-11(27)28)37-20(22-7)36-5-8-4-34-17-13(16(30)26(17)14(8)18(31)32)24-15(29)12(25-33-2)9-6-35-19(21)23-9/h6,13,17H,3-5H2,1-2H3,(H2,21,23)(H,24,29)(H,27,28)(H,31,32)/b25-12-/t13-,17-/m1/s1 CH$LINK: CAS 69739-16-8 CH$LINK: INCHIKEY XDZKBRJLTGRPSS-BGZQYGJUSA-N +CH$LINK: ChemOnt CHEMONTID:0000162; Organic compounds; Organoheterocyclic compounds; Lactams; Beta lactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052934782.txt b/BAFG/MSBNK-BAFG-CSL26052934782.txt index cadebce38f5..d788c820856 100644 --- a/BAFG/MSBNK-BAFG-CSL26052934782.txt +++ b/BAFG/MSBNK-BAFG-CSL26052934782.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=C(SC(=N1)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)/C(=N\OC)/C4=CSC(=N4)N CH$IUPAC: InChI=1S/C20H20N6O7S4/c1-7-10(3-11(27)28)37-20(22-7)36-5-8-4-34-17-13(16(30)26(17)14(8)18(31)32)24-15(29)12(25-33-2)9-6-35-19(21)23-9/h6,13,17H,3-5H2,1-2H3,(H2,21,23)(H,24,29)(H,27,28)(H,31,32)/b25-12-/t13-,17-/m1/s1 CH$LINK: CAS 69739-16-8 CH$LINK: INCHIKEY XDZKBRJLTGRPSS-BGZQYGJUSA-N +CH$LINK: ChemOnt CHEMONTID:0000162; Organic compounds; Organoheterocyclic compounds; Lactams; Beta lactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052934783.txt b/BAFG/MSBNK-BAFG-CSL26052934783.txt index ddcb9098cef..8eb7fc88943 100644 --- a/BAFG/MSBNK-BAFG-CSL26052934783.txt +++ b/BAFG/MSBNK-BAFG-CSL26052934783.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=C(SC(=N1)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)/C(=N\OC)/C4=CSC(=N4)N CH$IUPAC: InChI=1S/C20H20N6O7S4/c1-7-10(3-11(27)28)37-20(22-7)36-5-8-4-34-17-13(16(30)26(17)14(8)18(31)32)24-15(29)12(25-33-2)9-6-35-19(21)23-9/h6,13,17H,3-5H2,1-2H3,(H2,21,23)(H,24,29)(H,27,28)(H,31,32)/b25-12-/t13-,17-/m1/s1 CH$LINK: CAS 69739-16-8 CH$LINK: INCHIKEY XDZKBRJLTGRPSS-BGZQYGJUSA-N +CH$LINK: ChemOnt CHEMONTID:0000162; Organic compounds; Organoheterocyclic compounds; Lactams; Beta lactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052934784.txt b/BAFG/MSBNK-BAFG-CSL26052934784.txt index a4959497c9f..588b79f6c92 100644 --- a/BAFG/MSBNK-BAFG-CSL26052934784.txt +++ b/BAFG/MSBNK-BAFG-CSL26052934784.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=C(SC(=N1)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)/C(=N\OC)/C4=CSC(=N4)N CH$IUPAC: InChI=1S/C20H20N6O7S4/c1-7-10(3-11(27)28)37-20(22-7)36-5-8-4-34-17-13(16(30)26(17)14(8)18(31)32)24-15(29)12(25-33-2)9-6-35-19(21)23-9/h6,13,17H,3-5H2,1-2H3,(H2,21,23)(H,24,29)(H,27,28)(H,31,32)/b25-12-/t13-,17-/m1/s1 CH$LINK: CAS 69739-16-8 CH$LINK: INCHIKEY XDZKBRJLTGRPSS-BGZQYGJUSA-N +CH$LINK: ChemOnt CHEMONTID:0000162; Organic compounds; Organoheterocyclic compounds; Lactams; Beta lactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052934785.txt b/BAFG/MSBNK-BAFG-CSL26052934785.txt index a06af282f41..5d8bb3db613 100644 --- a/BAFG/MSBNK-BAFG-CSL26052934785.txt +++ b/BAFG/MSBNK-BAFG-CSL26052934785.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=C(SC(=N1)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)/C(=N\OC)/C4=CSC(=N4)N CH$IUPAC: InChI=1S/C20H20N6O7S4/c1-7-10(3-11(27)28)37-20(22-7)36-5-8-4-34-17-13(16(30)26(17)14(8)18(31)32)24-15(29)12(25-33-2)9-6-35-19(21)23-9/h6,13,17H,3-5H2,1-2H3,(H2,21,23)(H,24,29)(H,27,28)(H,31,32)/b25-12-/t13-,17-/m1/s1 CH$LINK: CAS 69739-16-8 CH$LINK: INCHIKEY XDZKBRJLTGRPSS-BGZQYGJUSA-N +CH$LINK: ChemOnt CHEMONTID:0000162; Organic compounds; Organoheterocyclic compounds; Lactams; Beta lactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052934786.txt b/BAFG/MSBNK-BAFG-CSL26052934786.txt index 083e9feaeb8..3249c6adcf5 100644 --- a/BAFG/MSBNK-BAFG-CSL26052934786.txt +++ b/BAFG/MSBNK-BAFG-CSL26052934786.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=C(SC(=N1)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)/C(=N\OC)/C4=CSC(=N4)N CH$IUPAC: InChI=1S/C20H20N6O7S4/c1-7-10(3-11(27)28)37-20(22-7)36-5-8-4-34-17-13(16(30)26(17)14(8)18(31)32)24-15(29)12(25-33-2)9-6-35-19(21)23-9/h6,13,17H,3-5H2,1-2H3,(H2,21,23)(H,24,29)(H,27,28)(H,31,32)/b25-12-/t13-,17-/m1/s1 CH$LINK: CAS 69739-16-8 CH$LINK: INCHIKEY XDZKBRJLTGRPSS-BGZQYGJUSA-N +CH$LINK: ChemOnt CHEMONTID:0000162; Organic compounds; Organoheterocyclic compounds; Lactams; Beta lactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052934787.txt b/BAFG/MSBNK-BAFG-CSL26052934787.txt index 636065d8c96..f5fbcf11b94 100644 --- a/BAFG/MSBNK-BAFG-CSL26052934787.txt +++ b/BAFG/MSBNK-BAFG-CSL26052934787.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=C(SC(=N1)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)/C(=N\OC)/C4=CSC(=N4)N CH$IUPAC: InChI=1S/C20H20N6O7S4/c1-7-10(3-11(27)28)37-20(22-7)36-5-8-4-34-17-13(16(30)26(17)14(8)18(31)32)24-15(29)12(25-33-2)9-6-35-19(21)23-9/h6,13,17H,3-5H2,1-2H3,(H2,21,23)(H,24,29)(H,27,28)(H,31,32)/b25-12-/t13-,17-/m1/s1 CH$LINK: CAS 69739-16-8 CH$LINK: INCHIKEY XDZKBRJLTGRPSS-BGZQYGJUSA-N +CH$LINK: ChemOnt CHEMONTID:0000162; Organic compounds; Organoheterocyclic compounds; Lactams; Beta lactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052934788.txt b/BAFG/MSBNK-BAFG-CSL26052934788.txt index 7e7a13d2842..22748286149 100644 --- a/BAFG/MSBNK-BAFG-CSL26052934788.txt +++ b/BAFG/MSBNK-BAFG-CSL26052934788.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=C(SC(=N1)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)/C(=N\OC)/C4=CSC(=N4)N CH$IUPAC: InChI=1S/C20H20N6O7S4/c1-7-10(3-11(27)28)37-20(22-7)36-5-8-4-34-17-13(16(30)26(17)14(8)18(31)32)24-15(29)12(25-33-2)9-6-35-19(21)23-9/h6,13,17H,3-5H2,1-2H3,(H2,21,23)(H,24,29)(H,27,28)(H,31,32)/b25-12-/t13-,17-/m1/s1 CH$LINK: CAS 69739-16-8 CH$LINK: INCHIKEY XDZKBRJLTGRPSS-BGZQYGJUSA-N +CH$LINK: ChemOnt CHEMONTID:0000162; Organic compounds; Organoheterocyclic compounds; Lactams; Beta lactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052934789.txt b/BAFG/MSBNK-BAFG-CSL26052934789.txt index a89ea771b42..10f0124326e 100644 --- a/BAFG/MSBNK-BAFG-CSL26052934789.txt +++ b/BAFG/MSBNK-BAFG-CSL26052934789.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=C(SC(=N1)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)/C(=N\OC)/C4=CSC(=N4)N CH$IUPAC: InChI=1S/C20H20N6O7S4/c1-7-10(3-11(27)28)37-20(22-7)36-5-8-4-34-17-13(16(30)26(17)14(8)18(31)32)24-15(29)12(25-33-2)9-6-35-19(21)23-9/h6,13,17H,3-5H2,1-2H3,(H2,21,23)(H,24,29)(H,27,28)(H,31,32)/b25-12-/t13-,17-/m1/s1 CH$LINK: CAS 69739-16-8 CH$LINK: INCHIKEY XDZKBRJLTGRPSS-BGZQYGJUSA-N +CH$LINK: ChemOnt CHEMONTID:0000162; Organic compounds; Organoheterocyclic compounds; Lactams; Beta lactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052934790.txt b/BAFG/MSBNK-BAFG-CSL26052934790.txt index bd0b693ad9f..dc996eaabf5 100644 --- a/BAFG/MSBNK-BAFG-CSL26052934790.txt +++ b/BAFG/MSBNK-BAFG-CSL26052934790.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=C(SC(=N1)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)/C(=N\OC)/C4=CSC(=N4)N CH$IUPAC: InChI=1S/C20H20N6O7S4/c1-7-10(3-11(27)28)37-20(22-7)36-5-8-4-34-17-13(16(30)26(17)14(8)18(31)32)24-15(29)12(25-33-2)9-6-35-19(21)23-9/h6,13,17H,3-5H2,1-2H3,(H2,21,23)(H,24,29)(H,27,28)(H,31,32)/b25-12-/t13-,17-/m1/s1 CH$LINK: CAS 69739-16-8 CH$LINK: INCHIKEY XDZKBRJLTGRPSS-BGZQYGJUSA-N +CH$LINK: ChemOnt CHEMONTID:0000162; Organic compounds; Organoheterocyclic compounds; Lactams; Beta lactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052934791.txt b/BAFG/MSBNK-BAFG-CSL26052934791.txt index be5ced03a26..94b2f31d9e0 100644 --- a/BAFG/MSBNK-BAFG-CSL26052934791.txt +++ b/BAFG/MSBNK-BAFG-CSL26052934791.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=C(SC(=N1)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)/C(=N\OC)/C4=CSC(=N4)N CH$IUPAC: InChI=1S/C20H20N6O7S4/c1-7-10(3-11(27)28)37-20(22-7)36-5-8-4-34-17-13(16(30)26(17)14(8)18(31)32)24-15(29)12(25-33-2)9-6-35-19(21)23-9/h6,13,17H,3-5H2,1-2H3,(H2,21,23)(H,24,29)(H,27,28)(H,31,32)/b25-12-/t13-,17-/m1/s1 CH$LINK: CAS 69739-16-8 CH$LINK: INCHIKEY XDZKBRJLTGRPSS-BGZQYGJUSA-N +CH$LINK: ChemOnt CHEMONTID:0000162; Organic compounds; Organoheterocyclic compounds; Lactams; Beta lactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052934792.txt b/BAFG/MSBNK-BAFG-CSL26052934792.txt index 1b7c1fd6d3d..bfc9fba363e 100644 --- a/BAFG/MSBNK-BAFG-CSL26052934792.txt +++ b/BAFG/MSBNK-BAFG-CSL26052934792.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=C(SC(=N1)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)/C(=N\OC)/C4=CSC(=N4)N CH$IUPAC: InChI=1S/C20H20N6O7S4/c1-7-10(3-11(27)28)37-20(22-7)36-5-8-4-34-17-13(16(30)26(17)14(8)18(31)32)24-15(29)12(25-33-2)9-6-35-19(21)23-9/h6,13,17H,3-5H2,1-2H3,(H2,21,23)(H,24,29)(H,27,28)(H,31,32)/b25-12-/t13-,17-/m1/s1 CH$LINK: CAS 69739-16-8 CH$LINK: INCHIKEY XDZKBRJLTGRPSS-BGZQYGJUSA-N +CH$LINK: ChemOnt CHEMONTID:0000162; Organic compounds; Organoheterocyclic compounds; Lactams; Beta lactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052934793.txt b/BAFG/MSBNK-BAFG-CSL26052934793.txt index 9c4b6080c86..15b6c9a2788 100644 --- a/BAFG/MSBNK-BAFG-CSL26052934793.txt +++ b/BAFG/MSBNK-BAFG-CSL26052934793.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=C(SC(=N1)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)/C(=N\OC)/C4=CSC(=N4)N CH$IUPAC: InChI=1S/C20H20N6O7S4/c1-7-10(3-11(27)28)37-20(22-7)36-5-8-4-34-17-13(16(30)26(17)14(8)18(31)32)24-15(29)12(25-33-2)9-6-35-19(21)23-9/h6,13,17H,3-5H2,1-2H3,(H2,21,23)(H,24,29)(H,27,28)(H,31,32)/b25-12-/t13-,17-/m1/s1 CH$LINK: CAS 69739-16-8 CH$LINK: INCHIKEY XDZKBRJLTGRPSS-BGZQYGJUSA-N +CH$LINK: ChemOnt CHEMONTID:0000162; Organic compounds; Organoheterocyclic compounds; Lactams; Beta lactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052934794.txt b/BAFG/MSBNK-BAFG-CSL26052934794.txt index 0ddf2d68898..bd9f6116c25 100644 --- a/BAFG/MSBNK-BAFG-CSL26052934794.txt +++ b/BAFG/MSBNK-BAFG-CSL26052934794.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=C(SC(=N1)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)/C(=N\OC)/C4=CSC(=N4)N CH$IUPAC: InChI=1S/C20H20N6O7S4/c1-7-10(3-11(27)28)37-20(22-7)36-5-8-4-34-17-13(16(30)26(17)14(8)18(31)32)24-15(29)12(25-33-2)9-6-35-19(21)23-9/h6,13,17H,3-5H2,1-2H3,(H2,21,23)(H,24,29)(H,27,28)(H,31,32)/b25-12-/t13-,17-/m1/s1 CH$LINK: CAS 69739-16-8 CH$LINK: INCHIKEY XDZKBRJLTGRPSS-BGZQYGJUSA-N +CH$LINK: ChemOnt CHEMONTID:0000162; Organic compounds; Organoheterocyclic compounds; Lactams; Beta lactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052934795.txt b/BAFG/MSBNK-BAFG-CSL26052934795.txt index a705e001cb3..6c102c7b654 100644 --- a/BAFG/MSBNK-BAFG-CSL26052934795.txt +++ b/BAFG/MSBNK-BAFG-CSL26052934795.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=C(SC(=N1)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)/C(=N\OC)/C4=CSC(=N4)N CH$IUPAC: InChI=1S/C20H20N6O7S4/c1-7-10(3-11(27)28)37-20(22-7)36-5-8-4-34-17-13(16(30)26(17)14(8)18(31)32)24-15(29)12(25-33-2)9-6-35-19(21)23-9/h6,13,17H,3-5H2,1-2H3,(H2,21,23)(H,24,29)(H,27,28)(H,31,32)/b25-12-/t13-,17-/m1/s1 CH$LINK: CAS 69739-16-8 CH$LINK: INCHIKEY XDZKBRJLTGRPSS-BGZQYGJUSA-N +CH$LINK: ChemOnt CHEMONTID:0000162; Organic compounds; Organoheterocyclic compounds; Lactams; Beta lactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052934796.txt b/BAFG/MSBNK-BAFG-CSL26052934796.txt index 84636ed8b4a..90692dd4746 100644 --- a/BAFG/MSBNK-BAFG-CSL26052934796.txt +++ b/BAFG/MSBNK-BAFG-CSL26052934796.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=C(SC(=N1)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)/C(=N\OC)/C4=CSC(=N4)N CH$IUPAC: InChI=1S/C20H20N6O7S4/c1-7-10(3-11(27)28)37-20(22-7)36-5-8-4-34-17-13(16(30)26(17)14(8)18(31)32)24-15(29)12(25-33-2)9-6-35-19(21)23-9/h6,13,17H,3-5H2,1-2H3,(H2,21,23)(H,24,29)(H,27,28)(H,31,32)/b25-12-/t13-,17-/m1/s1 CH$LINK: CAS 69739-16-8 CH$LINK: INCHIKEY XDZKBRJLTGRPSS-BGZQYGJUSA-N +CH$LINK: ChemOnt CHEMONTID:0000162; Organic compounds; Organoheterocyclic compounds; Lactams; Beta lactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052934797.txt b/BAFG/MSBNK-BAFG-CSL26052934797.txt index 42eab5643aa..f6a4786886e 100644 --- a/BAFG/MSBNK-BAFG-CSL26052934797.txt +++ b/BAFG/MSBNK-BAFG-CSL26052934797.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=CC(=CC(=C1OCCCC2=CC(=NO2)C)C)C3=NOC(=N3)C(F)(F)F CH$IUPAC: InChI=1S/C18H18F3N3O3/c1-10-7-13(16-22-17(27-24-16)18(19,20)21)8-11(2)15(10)25-6-4-5-14-9-12(3)23-26-14/h7-9H,4-6H2,1-3H3 CH$LINK: CAS 153168-05-9 CH$LINK: INCHIKEY KQOXLKOJHVFTRN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001822; Organic compounds; Organoheterocyclic compounds; Azoles; Oxadiazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052934798.txt b/BAFG/MSBNK-BAFG-CSL26052934798.txt index 2bcbcab879c..6e9ae693e97 100644 --- a/BAFG/MSBNK-BAFG-CSL26052934798.txt +++ b/BAFG/MSBNK-BAFG-CSL26052934798.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=CC(=CC(=C1OCCCC2=CC(=NO2)C)C)C3=NOC(=N3)C(F)(F)F CH$IUPAC: InChI=1S/C18H18F3N3O3/c1-10-7-13(16-22-17(27-24-16)18(19,20)21)8-11(2)15(10)25-6-4-5-14-9-12(3)23-26-14/h7-9H,4-6H2,1-3H3 CH$LINK: CAS 153168-05-9 CH$LINK: INCHIKEY KQOXLKOJHVFTRN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001822; Organic compounds; Organoheterocyclic compounds; Azoles; Oxadiazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052934799.txt b/BAFG/MSBNK-BAFG-CSL26052934799.txt index 94a21ac105c..5ad44cbc1e6 100644 --- a/BAFG/MSBNK-BAFG-CSL26052934799.txt +++ b/BAFG/MSBNK-BAFG-CSL26052934799.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=CC(=CC(=C1OCCCC2=CC(=NO2)C)C)C3=NOC(=N3)C(F)(F)F CH$IUPAC: InChI=1S/C18H18F3N3O3/c1-10-7-13(16-22-17(27-24-16)18(19,20)21)8-11(2)15(10)25-6-4-5-14-9-12(3)23-26-14/h7-9H,4-6H2,1-3H3 CH$LINK: CAS 153168-05-9 CH$LINK: INCHIKEY KQOXLKOJHVFTRN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001822; Organic compounds; Organoheterocyclic compounds; Azoles; Oxadiazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052934800.txt b/BAFG/MSBNK-BAFG-CSL26052934800.txt index e80eebc52f6..bfcfd503518 100644 --- a/BAFG/MSBNK-BAFG-CSL26052934800.txt +++ b/BAFG/MSBNK-BAFG-CSL26052934800.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=CC(=CC(=C1OCCCC2=CC(=NO2)C)C)C3=NOC(=N3)C(F)(F)F CH$IUPAC: InChI=1S/C18H18F3N3O3/c1-10-7-13(16-22-17(27-24-16)18(19,20)21)8-11(2)15(10)25-6-4-5-14-9-12(3)23-26-14/h7-9H,4-6H2,1-3H3 CH$LINK: CAS 153168-05-9 CH$LINK: INCHIKEY KQOXLKOJHVFTRN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001822; Organic compounds; Organoheterocyclic compounds; Azoles; Oxadiazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052934801.txt b/BAFG/MSBNK-BAFG-CSL26052934801.txt index c5152d34c71..b364ff9c4b6 100644 --- a/BAFG/MSBNK-BAFG-CSL26052934801.txt +++ b/BAFG/MSBNK-BAFG-CSL26052934801.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=CC(=CC(=C1OCCCC2=CC(=NO2)C)C)C3=NOC(=N3)C(F)(F)F CH$IUPAC: InChI=1S/C18H18F3N3O3/c1-10-7-13(16-22-17(27-24-16)18(19,20)21)8-11(2)15(10)25-6-4-5-14-9-12(3)23-26-14/h7-9H,4-6H2,1-3H3 CH$LINK: CAS 153168-05-9 CH$LINK: INCHIKEY KQOXLKOJHVFTRN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001822; Organic compounds; Organoheterocyclic compounds; Azoles; Oxadiazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052934802.txt b/BAFG/MSBNK-BAFG-CSL26052934802.txt index 827a1820dd4..359fc97a518 100644 --- a/BAFG/MSBNK-BAFG-CSL26052934802.txt +++ b/BAFG/MSBNK-BAFG-CSL26052934802.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=CC(=CC(=C1OCCCC2=CC(=NO2)C)C)C3=NOC(=N3)C(F)(F)F CH$IUPAC: InChI=1S/C18H18F3N3O3/c1-10-7-13(16-22-17(27-24-16)18(19,20)21)8-11(2)15(10)25-6-4-5-14-9-12(3)23-26-14/h7-9H,4-6H2,1-3H3 CH$LINK: CAS 153168-05-9 CH$LINK: INCHIKEY KQOXLKOJHVFTRN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001822; Organic compounds; Organoheterocyclic compounds; Azoles; Oxadiazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052934803.txt b/BAFG/MSBNK-BAFG-CSL26052934803.txt index 7330146c27e..f6dc821dd4c 100644 --- a/BAFG/MSBNK-BAFG-CSL26052934803.txt +++ b/BAFG/MSBNK-BAFG-CSL26052934803.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=CC(=CC(=C1OCCCC2=CC(=NO2)C)C)C3=NOC(=N3)C(F)(F)F CH$IUPAC: InChI=1S/C18H18F3N3O3/c1-10-7-13(16-22-17(27-24-16)18(19,20)21)8-11(2)15(10)25-6-4-5-14-9-12(3)23-26-14/h7-9H,4-6H2,1-3H3 CH$LINK: CAS 153168-05-9 CH$LINK: INCHIKEY KQOXLKOJHVFTRN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001822; Organic compounds; Organoheterocyclic compounds; Azoles; Oxadiazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052934804.txt b/BAFG/MSBNK-BAFG-CSL26052934804.txt index 0ef46752453..c3cea57e7f0 100644 --- a/BAFG/MSBNK-BAFG-CSL26052934804.txt +++ b/BAFG/MSBNK-BAFG-CSL26052934804.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=CC(=CC(=C1OCCCC2=CC(=NO2)C)C)C3=NOC(=N3)C(F)(F)F CH$IUPAC: InChI=1S/C18H18F3N3O3/c1-10-7-13(16-22-17(27-24-16)18(19,20)21)8-11(2)15(10)25-6-4-5-14-9-12(3)23-26-14/h7-9H,4-6H2,1-3H3 CH$LINK: CAS 153168-05-9 CH$LINK: INCHIKEY KQOXLKOJHVFTRN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001822; Organic compounds; Organoheterocyclic compounds; Azoles; Oxadiazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052934805.txt b/BAFG/MSBNK-BAFG-CSL26052934805.txt index 4ebc0eca51c..efcc6993510 100644 --- a/BAFG/MSBNK-BAFG-CSL26052934805.txt +++ b/BAFG/MSBNK-BAFG-CSL26052934805.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=CC(=CC(=C1OCCCC2=CC(=NO2)C)C)C3=NOC(=N3)C(F)(F)F CH$IUPAC: InChI=1S/C18H18F3N3O3/c1-10-7-13(16-22-17(27-24-16)18(19,20)21)8-11(2)15(10)25-6-4-5-14-9-12(3)23-26-14/h7-9H,4-6H2,1-3H3 CH$LINK: CAS 153168-05-9 CH$LINK: INCHIKEY KQOXLKOJHVFTRN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001822; Organic compounds; Organoheterocyclic compounds; Azoles; Oxadiazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052934806.txt b/BAFG/MSBNK-BAFG-CSL26052934806.txt index f3703519676..a6568b895e5 100644 --- a/BAFG/MSBNK-BAFG-CSL26052934806.txt +++ b/BAFG/MSBNK-BAFG-CSL26052934806.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=CC(=CC(=C1OCCCC2=CC(=NO2)C)C)C3=NOC(=N3)C(F)(F)F CH$IUPAC: InChI=1S/C18H18F3N3O3/c1-10-7-13(16-22-17(27-24-16)18(19,20)21)8-11(2)15(10)25-6-4-5-14-9-12(3)23-26-14/h7-9H,4-6H2,1-3H3 CH$LINK: CAS 153168-05-9 CH$LINK: INCHIKEY KQOXLKOJHVFTRN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001822; Organic compounds; Organoheterocyclic compounds; Azoles; Oxadiazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052934807.txt b/BAFG/MSBNK-BAFG-CSL26052934807.txt index 38b6fe43012..f5588c874cc 100644 --- a/BAFG/MSBNK-BAFG-CSL26052934807.txt +++ b/BAFG/MSBNK-BAFG-CSL26052934807.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=CC(=CC(=C1OCCCC2=CC(=NO2)C)C)C3=NOC(=N3)C(F)(F)F CH$IUPAC: InChI=1S/C18H18F3N3O3/c1-10-7-13(16-22-17(27-24-16)18(19,20)21)8-11(2)15(10)25-6-4-5-14-9-12(3)23-26-14/h7-9H,4-6H2,1-3H3 CH$LINK: CAS 153168-05-9 CH$LINK: INCHIKEY KQOXLKOJHVFTRN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001822; Organic compounds; Organoheterocyclic compounds; Azoles; Oxadiazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052934808.txt b/BAFG/MSBNK-BAFG-CSL26052934808.txt index 4cb16ab5f70..804dcaeb0c6 100644 --- a/BAFG/MSBNK-BAFG-CSL26052934808.txt +++ b/BAFG/MSBNK-BAFG-CSL26052934808.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=CC(=CC(=C1OCCCC2=CC(=NO2)C)C)C3=NOC(=N3)C(F)(F)F CH$IUPAC: InChI=1S/C18H18F3N3O3/c1-10-7-13(16-22-17(27-24-16)18(19,20)21)8-11(2)15(10)25-6-4-5-14-9-12(3)23-26-14/h7-9H,4-6H2,1-3H3 CH$LINK: CAS 153168-05-9 CH$LINK: INCHIKEY KQOXLKOJHVFTRN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001822; Organic compounds; Organoheterocyclic compounds; Azoles; Oxadiazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052934809.txt b/BAFG/MSBNK-BAFG-CSL26052934809.txt index bebb1935ff7..cba6feab458 100644 --- a/BAFG/MSBNK-BAFG-CSL26052934809.txt +++ b/BAFG/MSBNK-BAFG-CSL26052934809.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=CC(=CC(=C1OCCCC2=CC(=NO2)C)C)C3=NOC(=N3)C(F)(F)F CH$IUPAC: InChI=1S/C18H18F3N3O3/c1-10-7-13(16-22-17(27-24-16)18(19,20)21)8-11(2)15(10)25-6-4-5-14-9-12(3)23-26-14/h7-9H,4-6H2,1-3H3 CH$LINK: CAS 153168-05-9 CH$LINK: INCHIKEY KQOXLKOJHVFTRN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001822; Organic compounds; Organoheterocyclic compounds; Azoles; Oxadiazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052934810.txt b/BAFG/MSBNK-BAFG-CSL26052934810.txt index 0a6069565fb..b36070875d6 100644 --- a/BAFG/MSBNK-BAFG-CSL26052934810.txt +++ b/BAFG/MSBNK-BAFG-CSL26052934810.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=CC(=CC(=C1OCCCC2=CC(=NO2)C)C)C3=NOC(=N3)C(F)(F)F CH$IUPAC: InChI=1S/C18H18F3N3O3/c1-10-7-13(16-22-17(27-24-16)18(19,20)21)8-11(2)15(10)25-6-4-5-14-9-12(3)23-26-14/h7-9H,4-6H2,1-3H3 CH$LINK: CAS 153168-05-9 CH$LINK: INCHIKEY KQOXLKOJHVFTRN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001822; Organic compounds; Organoheterocyclic compounds; Azoles; Oxadiazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052934811.txt b/BAFG/MSBNK-BAFG-CSL26052934811.txt index 0c1e0b6a7dd..33b4fcc0c6f 100644 --- a/BAFG/MSBNK-BAFG-CSL26052934811.txt +++ b/BAFG/MSBNK-BAFG-CSL26052934811.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=CC(=CC(=C1OCCCC2=CC(=NO2)C)C)C3=NOC(=N3)C(F)(F)F CH$IUPAC: InChI=1S/C18H18F3N3O3/c1-10-7-13(16-22-17(27-24-16)18(19,20)21)8-11(2)15(10)25-6-4-5-14-9-12(3)23-26-14/h7-9H,4-6H2,1-3H3 CH$LINK: CAS 153168-05-9 CH$LINK: INCHIKEY KQOXLKOJHVFTRN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001822; Organic compounds; Organoheterocyclic compounds; Azoles; Oxadiazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052934812.txt b/BAFG/MSBNK-BAFG-CSL26052934812.txt index 1997bb1362a..df60096fc21 100644 --- a/BAFG/MSBNK-BAFG-CSL26052934812.txt +++ b/BAFG/MSBNK-BAFG-CSL26052934812.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=CC(=CC(=C1OCCCC2=CC(=NO2)C)C)C3=NOC(=N3)C(F)(F)F CH$IUPAC: InChI=1S/C18H18F3N3O3/c1-10-7-13(16-22-17(27-24-16)18(19,20)21)8-11(2)15(10)25-6-4-5-14-9-12(3)23-26-14/h7-9H,4-6H2,1-3H3 CH$LINK: CAS 153168-05-9 CH$LINK: INCHIKEY KQOXLKOJHVFTRN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001822; Organic compounds; Organoheterocyclic compounds; Azoles; Oxadiazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052934813.txt b/BAFG/MSBNK-BAFG-CSL26052934813.txt index 01a1b1d1013..d26b4ecf5c2 100644 --- a/BAFG/MSBNK-BAFG-CSL26052934813.txt +++ b/BAFG/MSBNK-BAFG-CSL26052934813.txt @@ -14,6 +14,7 @@ CH$SMILES: CCOC(=O)CCCCCCCCCCC(=O)OCC CH$IUPAC: InChI=1S/C16H30O4/c1-3-19-15(17)13-11-9-7-5-6-8-10-12-14-16(18)20-4-2/h3-14H2,1-2H3 CH$LINK: CAS 10471-28-0 CH$LINK: INCHIKEY AFYNPRWLOKYLDU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000324; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty acid esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052934814.txt b/BAFG/MSBNK-BAFG-CSL26052934814.txt index 17642efa7ae..255360f4bce 100644 --- a/BAFG/MSBNK-BAFG-CSL26052934814.txt +++ b/BAFG/MSBNK-BAFG-CSL26052934814.txt @@ -14,6 +14,7 @@ CH$SMILES: CCOC(=O)CCCCCCCCCCC(=O)OCC CH$IUPAC: InChI=1S/C16H30O4/c1-3-19-15(17)13-11-9-7-5-6-8-10-12-14-16(18)20-4-2/h3-14H2,1-2H3 CH$LINK: CAS 10471-28-0 CH$LINK: INCHIKEY AFYNPRWLOKYLDU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000324; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty acid esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052934815.txt b/BAFG/MSBNK-BAFG-CSL26052934815.txt index 0cef6cb96a2..a8d7d8420eb 100644 --- a/BAFG/MSBNK-BAFG-CSL26052934815.txt +++ b/BAFG/MSBNK-BAFG-CSL26052934815.txt @@ -14,6 +14,7 @@ CH$SMILES: CCOC(=O)CCCCCCCCCCC(=O)OCC CH$IUPAC: InChI=1S/C16H30O4/c1-3-19-15(17)13-11-9-7-5-6-8-10-12-14-16(18)20-4-2/h3-14H2,1-2H3 CH$LINK: CAS 10471-28-0 CH$LINK: INCHIKEY AFYNPRWLOKYLDU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000324; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty acid esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052934816.txt b/BAFG/MSBNK-BAFG-CSL26052934816.txt index c2ad5454d32..4547358ff00 100644 --- a/BAFG/MSBNK-BAFG-CSL26052934816.txt +++ b/BAFG/MSBNK-BAFG-CSL26052934816.txt @@ -14,6 +14,7 @@ CH$SMILES: CCOC(=O)CCCCCCCCCCC(=O)OCC CH$IUPAC: InChI=1S/C16H30O4/c1-3-19-15(17)13-11-9-7-5-6-8-10-12-14-16(18)20-4-2/h3-14H2,1-2H3 CH$LINK: CAS 10471-28-0 CH$LINK: INCHIKEY AFYNPRWLOKYLDU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000324; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty acid esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052934817.txt b/BAFG/MSBNK-BAFG-CSL26052934817.txt index ecf9fcc4feb..cca92d22990 100644 --- a/BAFG/MSBNK-BAFG-CSL26052934817.txt +++ b/BAFG/MSBNK-BAFG-CSL26052934817.txt @@ -14,6 +14,7 @@ CH$SMILES: CCOC(=O)CCCCCCCCCCC(=O)OCC CH$IUPAC: InChI=1S/C16H30O4/c1-3-19-15(17)13-11-9-7-5-6-8-10-12-14-16(18)20-4-2/h3-14H2,1-2H3 CH$LINK: CAS 10471-28-0 CH$LINK: INCHIKEY AFYNPRWLOKYLDU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000324; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty acid esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052934818.txt b/BAFG/MSBNK-BAFG-CSL26052934818.txt index 0be236a9a60..e14dd8fc652 100644 --- a/BAFG/MSBNK-BAFG-CSL26052934818.txt +++ b/BAFG/MSBNK-BAFG-CSL26052934818.txt @@ -14,6 +14,7 @@ CH$SMILES: CCOC(=O)CCCCCCCCCCC(=O)OCC CH$IUPAC: InChI=1S/C16H30O4/c1-3-19-15(17)13-11-9-7-5-6-8-10-12-14-16(18)20-4-2/h3-14H2,1-2H3 CH$LINK: CAS 10471-28-0 CH$LINK: INCHIKEY AFYNPRWLOKYLDU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000324; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty acid esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052934819.txt b/BAFG/MSBNK-BAFG-CSL26052934819.txt index 04b58ef5b87..26b8d211372 100644 --- a/BAFG/MSBNK-BAFG-CSL26052934819.txt +++ b/BAFG/MSBNK-BAFG-CSL26052934819.txt @@ -14,6 +14,7 @@ CH$SMILES: CCOC(=O)CCCCCCCCCCC(=O)OCC CH$IUPAC: InChI=1S/C16H30O4/c1-3-19-15(17)13-11-9-7-5-6-8-10-12-14-16(18)20-4-2/h3-14H2,1-2H3 CH$LINK: CAS 10471-28-0 CH$LINK: INCHIKEY AFYNPRWLOKYLDU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000324; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty acid esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052934820.txt b/BAFG/MSBNK-BAFG-CSL26052934820.txt index 0b448f39752..22a4240e2fb 100644 --- a/BAFG/MSBNK-BAFG-CSL26052934820.txt +++ b/BAFG/MSBNK-BAFG-CSL26052934820.txt @@ -14,6 +14,7 @@ CH$SMILES: CCOC(=O)CCCCCCCCCCC(=O)OCC CH$IUPAC: InChI=1S/C16H30O4/c1-3-19-15(17)13-11-9-7-5-6-8-10-12-14-16(18)20-4-2/h3-14H2,1-2H3 CH$LINK: CAS 10471-28-0 CH$LINK: INCHIKEY AFYNPRWLOKYLDU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000324; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty acid esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052934821.txt b/BAFG/MSBNK-BAFG-CSL26052934821.txt index a064c7f964d..eb14050b005 100644 --- a/BAFG/MSBNK-BAFG-CSL26052934821.txt +++ b/BAFG/MSBNK-BAFG-CSL26052934821.txt @@ -14,6 +14,7 @@ CH$SMILES: CCOC(=O)CCCCCCCCCCC(=O)OCC CH$IUPAC: InChI=1S/C16H30O4/c1-3-19-15(17)13-11-9-7-5-6-8-10-12-14-16(18)20-4-2/h3-14H2,1-2H3 CH$LINK: CAS 10471-28-0 CH$LINK: INCHIKEY AFYNPRWLOKYLDU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000324; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty acid esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052934822.txt b/BAFG/MSBNK-BAFG-CSL26052934822.txt index 068af8288a1..8c4006a3be2 100644 --- a/BAFG/MSBNK-BAFG-CSL26052934822.txt +++ b/BAFG/MSBNK-BAFG-CSL26052934822.txt @@ -14,6 +14,7 @@ CH$SMILES: CCOC(=O)CCCCCCCCCCC(=O)OCC CH$IUPAC: InChI=1S/C16H30O4/c1-3-19-15(17)13-11-9-7-5-6-8-10-12-14-16(18)20-4-2/h3-14H2,1-2H3 CH$LINK: CAS 10471-28-0 CH$LINK: INCHIKEY AFYNPRWLOKYLDU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000324; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty acid esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052934823.txt b/BAFG/MSBNK-BAFG-CSL26052934823.txt index e4f53ecef73..7903f5a5bab 100644 --- a/BAFG/MSBNK-BAFG-CSL26052934823.txt +++ b/BAFG/MSBNK-BAFG-CSL26052934823.txt @@ -14,6 +14,7 @@ CH$SMILES: CCOC(=O)CCCCCCCCCCC(=O)OCC CH$IUPAC: InChI=1S/C16H30O4/c1-3-19-15(17)13-11-9-7-5-6-8-10-12-14-16(18)20-4-2/h3-14H2,1-2H3 CH$LINK: CAS 10471-28-0 CH$LINK: INCHIKEY AFYNPRWLOKYLDU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000324; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty acid esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052934824.txt b/BAFG/MSBNK-BAFG-CSL26052934824.txt index ecd0d891120..ffb0830f7fd 100644 --- a/BAFG/MSBNK-BAFG-CSL26052934824.txt +++ b/BAFG/MSBNK-BAFG-CSL26052934824.txt @@ -14,6 +14,7 @@ CH$SMILES: CCOC(=O)CCCCCCCCCCC(=O)OCC CH$IUPAC: InChI=1S/C16H30O4/c1-3-19-15(17)13-11-9-7-5-6-8-10-12-14-16(18)20-4-2/h3-14H2,1-2H3 CH$LINK: CAS 10471-28-0 CH$LINK: INCHIKEY AFYNPRWLOKYLDU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000324; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty acid esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052934825.txt b/BAFG/MSBNK-BAFG-CSL26052934825.txt index adb9cd40b84..b5152b27644 100644 --- a/BAFG/MSBNK-BAFG-CSL26052934825.txt +++ b/BAFG/MSBNK-BAFG-CSL26052934825.txt @@ -14,6 +14,7 @@ CH$SMILES: CCOC(=O)CCCCCCCCCCC(=O)OCC CH$IUPAC: InChI=1S/C16H30O4/c1-3-19-15(17)13-11-9-7-5-6-8-10-12-14-16(18)20-4-2/h3-14H2,1-2H3 CH$LINK: CAS 10471-28-0 CH$LINK: INCHIKEY AFYNPRWLOKYLDU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000324; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty acid esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052934826.txt b/BAFG/MSBNK-BAFG-CSL26052934826.txt index a73a0463af9..ed92719108b 100644 --- a/BAFG/MSBNK-BAFG-CSL26052934826.txt +++ b/BAFG/MSBNK-BAFG-CSL26052934826.txt @@ -14,6 +14,7 @@ CH$SMILES: CCOC(=O)CCCCCCCCCCC(=O)OCC CH$IUPAC: InChI=1S/C16H30O4/c1-3-19-15(17)13-11-9-7-5-6-8-10-12-14-16(18)20-4-2/h3-14H2,1-2H3 CH$LINK: CAS 10471-28-0 CH$LINK: INCHIKEY AFYNPRWLOKYLDU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000324; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty acid esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052934827.txt b/BAFG/MSBNK-BAFG-CSL26052934827.txt index 42b9b55bdfd..4cad7511316 100644 --- a/BAFG/MSBNK-BAFG-CSL26052934827.txt +++ b/BAFG/MSBNK-BAFG-CSL26052934827.txt @@ -14,6 +14,7 @@ CH$SMILES: CCOC(=O)CCCCCCCCCCC(=O)OCC CH$IUPAC: InChI=1S/C16H30O4/c1-3-19-15(17)13-11-9-7-5-6-8-10-12-14-16(18)20-4-2/h3-14H2,1-2H3 CH$LINK: CAS 10471-28-0 CH$LINK: INCHIKEY AFYNPRWLOKYLDU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000324; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty acid esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052934828.txt b/BAFG/MSBNK-BAFG-CSL26052934828.txt index a835448bae9..bc7e36036e6 100644 --- a/BAFG/MSBNK-BAFG-CSL26052934828.txt +++ b/BAFG/MSBNK-BAFG-CSL26052934828.txt @@ -14,6 +14,7 @@ CH$SMILES: CCOC(=O)CCCCCCCCCCC(=O)OCC CH$IUPAC: InChI=1S/C16H30O4/c1-3-19-15(17)13-11-9-7-5-6-8-10-12-14-16(18)20-4-2/h3-14H2,1-2H3 CH$LINK: CAS 10471-28-0 CH$LINK: INCHIKEY AFYNPRWLOKYLDU-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000324; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty acid esters AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052934829.txt b/BAFG/MSBNK-BAFG-CSL26052934829.txt index 4b1f74ecffd..ea6c9351f74 100644 --- a/BAFG/MSBNK-BAFG-CSL26052934829.txt +++ b/BAFG/MSBNK-BAFG-CSL26052934829.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(=O)NCCC1=CC=CC2=C1C=C(C=C2)OC CH$IUPAC: InChI=1S/C15H17NO2/c1-11(17)16-9-8-13-5-3-4-12-6-7-14(18-2)10-15(12)13/h3-7,10H,8-9H2,1-2H3,(H,16,17) CH$LINK: CAS 138112-76-2 CH$LINK: INCHIKEY YJYPHIXNFHFHND-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001093; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Carboxylic acid derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052934830.txt b/BAFG/MSBNK-BAFG-CSL26052934830.txt index 4f7b65377d8..de792813ebd 100644 --- a/BAFG/MSBNK-BAFG-CSL26052934830.txt +++ b/BAFG/MSBNK-BAFG-CSL26052934830.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(=O)NCCC1=CC=CC2=C1C=C(C=C2)OC CH$IUPAC: InChI=1S/C15H17NO2/c1-11(17)16-9-8-13-5-3-4-12-6-7-14(18-2)10-15(12)13/h3-7,10H,8-9H2,1-2H3,(H,16,17) CH$LINK: CAS 138112-76-2 CH$LINK: INCHIKEY YJYPHIXNFHFHND-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001093; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Carboxylic acid derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052934831.txt b/BAFG/MSBNK-BAFG-CSL26052934831.txt index 1621420f846..3c27c6fbd8a 100644 --- a/BAFG/MSBNK-BAFG-CSL26052934831.txt +++ b/BAFG/MSBNK-BAFG-CSL26052934831.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(=O)NCCC1=CC=CC2=C1C=C(C=C2)OC CH$IUPAC: InChI=1S/C15H17NO2/c1-11(17)16-9-8-13-5-3-4-12-6-7-14(18-2)10-15(12)13/h3-7,10H,8-9H2,1-2H3,(H,16,17) CH$LINK: CAS 138112-76-2 CH$LINK: INCHIKEY YJYPHIXNFHFHND-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001093; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Carboxylic acid derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052934832.txt b/BAFG/MSBNK-BAFG-CSL26052934832.txt index ab4d554a476..863d08de888 100644 --- a/BAFG/MSBNK-BAFG-CSL26052934832.txt +++ b/BAFG/MSBNK-BAFG-CSL26052934832.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(=O)NCCC1=CC=CC2=C1C=C(C=C2)OC CH$IUPAC: InChI=1S/C15H17NO2/c1-11(17)16-9-8-13-5-3-4-12-6-7-14(18-2)10-15(12)13/h3-7,10H,8-9H2,1-2H3,(H,16,17) CH$LINK: CAS 138112-76-2 CH$LINK: INCHIKEY YJYPHIXNFHFHND-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001093; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Carboxylic acid derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052934833.txt b/BAFG/MSBNK-BAFG-CSL26052934833.txt index 745d3bd4ff0..19d74ce742b 100644 --- a/BAFG/MSBNK-BAFG-CSL26052934833.txt +++ b/BAFG/MSBNK-BAFG-CSL26052934833.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(=O)NCCC1=CC=CC2=C1C=C(C=C2)OC CH$IUPAC: InChI=1S/C15H17NO2/c1-11(17)16-9-8-13-5-3-4-12-6-7-14(18-2)10-15(12)13/h3-7,10H,8-9H2,1-2H3,(H,16,17) CH$LINK: CAS 138112-76-2 CH$LINK: INCHIKEY YJYPHIXNFHFHND-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001093; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Carboxylic acid derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052934834.txt b/BAFG/MSBNK-BAFG-CSL26052934834.txt index d612de20eed..2d05c158db4 100644 --- a/BAFG/MSBNK-BAFG-CSL26052934834.txt +++ b/BAFG/MSBNK-BAFG-CSL26052934834.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(=O)NCCC1=CC=CC2=C1C=C(C=C2)OC CH$IUPAC: InChI=1S/C15H17NO2/c1-11(17)16-9-8-13-5-3-4-12-6-7-14(18-2)10-15(12)13/h3-7,10H,8-9H2,1-2H3,(H,16,17) CH$LINK: CAS 138112-76-2 CH$LINK: INCHIKEY YJYPHIXNFHFHND-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001093; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Carboxylic acid derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052934835.txt b/BAFG/MSBNK-BAFG-CSL26052934835.txt index 9daafd69607..78acf7d07ef 100644 --- a/BAFG/MSBNK-BAFG-CSL26052934835.txt +++ b/BAFG/MSBNK-BAFG-CSL26052934835.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(=O)NCCC1=CC=CC2=C1C=C(C=C2)OC CH$IUPAC: InChI=1S/C15H17NO2/c1-11(17)16-9-8-13-5-3-4-12-6-7-14(18-2)10-15(12)13/h3-7,10H,8-9H2,1-2H3,(H,16,17) CH$LINK: CAS 138112-76-2 CH$LINK: INCHIKEY YJYPHIXNFHFHND-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001093; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Carboxylic acid derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052934836.txt b/BAFG/MSBNK-BAFG-CSL26052934836.txt index 7d4a8575d68..71035be0c79 100644 --- a/BAFG/MSBNK-BAFG-CSL26052934836.txt +++ b/BAFG/MSBNK-BAFG-CSL26052934836.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(=O)NCCC1=CC=CC2=C1C=C(C=C2)OC CH$IUPAC: InChI=1S/C15H17NO2/c1-11(17)16-9-8-13-5-3-4-12-6-7-14(18-2)10-15(12)13/h3-7,10H,8-9H2,1-2H3,(H,16,17) CH$LINK: CAS 138112-76-2 CH$LINK: INCHIKEY YJYPHIXNFHFHND-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001093; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Carboxylic acid derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052934837.txt b/BAFG/MSBNK-BAFG-CSL26052934837.txt index 089906f2180..bd70dfac150 100644 --- a/BAFG/MSBNK-BAFG-CSL26052934837.txt +++ b/BAFG/MSBNK-BAFG-CSL26052934837.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(=O)NCCC1=CC=CC2=C1C=C(C=C2)OC CH$IUPAC: InChI=1S/C15H17NO2/c1-11(17)16-9-8-13-5-3-4-12-6-7-14(18-2)10-15(12)13/h3-7,10H,8-9H2,1-2H3,(H,16,17) CH$LINK: CAS 138112-76-2 CH$LINK: INCHIKEY YJYPHIXNFHFHND-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001093; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Carboxylic acid derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052934838.txt b/BAFG/MSBNK-BAFG-CSL26052934838.txt index b7d611ee90b..e6d6b1cb2ff 100644 --- a/BAFG/MSBNK-BAFG-CSL26052934838.txt +++ b/BAFG/MSBNK-BAFG-CSL26052934838.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(=O)NCCC1=CC=CC2=C1C=C(C=C2)OC CH$IUPAC: InChI=1S/C15H17NO2/c1-11(17)16-9-8-13-5-3-4-12-6-7-14(18-2)10-15(12)13/h3-7,10H,8-9H2,1-2H3,(H,16,17) CH$LINK: CAS 138112-76-2 CH$LINK: INCHIKEY YJYPHIXNFHFHND-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001093; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Carboxylic acid derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052934839.txt b/BAFG/MSBNK-BAFG-CSL26052934839.txt index 6fdebfa6f67..e1578bf8912 100644 --- a/BAFG/MSBNK-BAFG-CSL26052934839.txt +++ b/BAFG/MSBNK-BAFG-CSL26052934839.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(=O)NCCC1=CC=CC2=C1C=C(C=C2)OC CH$IUPAC: InChI=1S/C15H17NO2/c1-11(17)16-9-8-13-5-3-4-12-6-7-14(18-2)10-15(12)13/h3-7,10H,8-9H2,1-2H3,(H,16,17) CH$LINK: CAS 138112-76-2 CH$LINK: INCHIKEY YJYPHIXNFHFHND-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001093; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Carboxylic acid derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052934840.txt b/BAFG/MSBNK-BAFG-CSL26052934840.txt index e92fbb49f29..683de351dac 100644 --- a/BAFG/MSBNK-BAFG-CSL26052934840.txt +++ b/BAFG/MSBNK-BAFG-CSL26052934840.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(=O)NCCC1=CC=CC2=C1C=C(C=C2)OC CH$IUPAC: InChI=1S/C15H17NO2/c1-11(17)16-9-8-13-5-3-4-12-6-7-14(18-2)10-15(12)13/h3-7,10H,8-9H2,1-2H3,(H,16,17) CH$LINK: CAS 138112-76-2 CH$LINK: INCHIKEY YJYPHIXNFHFHND-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001093; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Carboxylic acid derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052934841.txt b/BAFG/MSBNK-BAFG-CSL26052934841.txt index 77ffa4d25a5..4d34a350e55 100644 --- a/BAFG/MSBNK-BAFG-CSL26052934841.txt +++ b/BAFG/MSBNK-BAFG-CSL26052934841.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(=O)NCCC1=CC=CC2=C1C=C(C=C2)OC CH$IUPAC: InChI=1S/C15H17NO2/c1-11(17)16-9-8-13-5-3-4-12-6-7-14(18-2)10-15(12)13/h3-7,10H,8-9H2,1-2H3,(H,16,17) CH$LINK: CAS 138112-76-2 CH$LINK: INCHIKEY YJYPHIXNFHFHND-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001093; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Carboxylic acid derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052934842.txt b/BAFG/MSBNK-BAFG-CSL26052934842.txt index 73a26563d7e..ee81880e651 100644 --- a/BAFG/MSBNK-BAFG-CSL26052934842.txt +++ b/BAFG/MSBNK-BAFG-CSL26052934842.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(=O)NCCC1=CC=CC2=C1C=C(C=C2)OC CH$IUPAC: InChI=1S/C15H17NO2/c1-11(17)16-9-8-13-5-3-4-12-6-7-14(18-2)10-15(12)13/h3-7,10H,8-9H2,1-2H3,(H,16,17) CH$LINK: CAS 138112-76-2 CH$LINK: INCHIKEY YJYPHIXNFHFHND-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001093; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Carboxylic acid derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052934843.txt b/BAFG/MSBNK-BAFG-CSL26052934843.txt index c84514938d0..d9ce55a2a9b 100644 --- a/BAFG/MSBNK-BAFG-CSL26052934843.txt +++ b/BAFG/MSBNK-BAFG-CSL26052934843.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(=O)NCCC1=CC=CC2=C1C=C(C=C2)OC CH$IUPAC: InChI=1S/C15H17NO2/c1-11(17)16-9-8-13-5-3-4-12-6-7-14(18-2)10-15(12)13/h3-7,10H,8-9H2,1-2H3,(H,16,17) CH$LINK: CAS 138112-76-2 CH$LINK: INCHIKEY YJYPHIXNFHFHND-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001093; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Carboxylic acid derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052934844.txt b/BAFG/MSBNK-BAFG-CSL26052934844.txt index e16d84e0309..4b9a55bc0c0 100644 --- a/BAFG/MSBNK-BAFG-CSL26052934844.txt +++ b/BAFG/MSBNK-BAFG-CSL26052934844.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(=O)NCCC1=CC=CC2=C1C=C(C=C2)OC CH$IUPAC: InChI=1S/C15H17NO2/c1-11(17)16-9-8-13-5-3-4-12-6-7-14(18-2)10-15(12)13/h3-7,10H,8-9H2,1-2H3,(H,16,17) CH$LINK: CAS 138112-76-2 CH$LINK: INCHIKEY YJYPHIXNFHFHND-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001093; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Carboxylic acid derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052934845.txt b/BAFG/MSBNK-BAFG-CSL26052934845.txt index 05de05676e3..99612949301 100644 --- a/BAFG/MSBNK-BAFG-CSL26052934845.txt +++ b/BAFG/MSBNK-BAFG-CSL26052934845.txt @@ -14,6 +14,7 @@ CH$SMILES: CCN1CCN(CC1)CC2=CN=C(C=C2)NC3=NC=C(C(=N3)C4=CC5=C(C(=C4)F)N=C(N5C(C)C CH$IUPAC: InChI=1S/C27H32F2N8/c1-5-35-8-10-36(11-9-35)16-19-6-7-24(30-14-19)33-27-31-15-22(29)25(34-27)20-12-21(28)26-23(13-20)37(17(2)3)18(4)32-26/h6-7,12-15,17H,5,8-11,16H2,1-4H3,(H,30,31,33,34) CH$LINK: CAS 1231929-97-7 CH$LINK: INCHIKEY UZWDCWONPYILKI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052934846.txt b/BAFG/MSBNK-BAFG-CSL26052934846.txt index ad6df44380c..b8faa9816b9 100644 --- a/BAFG/MSBNK-BAFG-CSL26052934846.txt +++ b/BAFG/MSBNK-BAFG-CSL26052934846.txt @@ -14,6 +14,7 @@ CH$SMILES: CCN1CCN(CC1)CC2=CN=C(C=C2)NC3=NC=C(C(=N3)C4=CC5=C(C(=C4)F)N=C(N5C(C)C CH$IUPAC: InChI=1S/C27H32F2N8/c1-5-35-8-10-36(11-9-35)16-19-6-7-24(30-14-19)33-27-31-15-22(29)25(34-27)20-12-21(28)26-23(13-20)37(17(2)3)18(4)32-26/h6-7,12-15,17H,5,8-11,16H2,1-4H3,(H,30,31,33,34) CH$LINK: CAS 1231929-97-7 CH$LINK: INCHIKEY UZWDCWONPYILKI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052934847.txt b/BAFG/MSBNK-BAFG-CSL26052934847.txt index 8d85bca1113..f8841e1827d 100644 --- a/BAFG/MSBNK-BAFG-CSL26052934847.txt +++ b/BAFG/MSBNK-BAFG-CSL26052934847.txt @@ -14,6 +14,7 @@ CH$SMILES: CCN1CCN(CC1)CC2=CN=C(C=C2)NC3=NC=C(C(=N3)C4=CC5=C(C(=C4)F)N=C(N5C(C)C CH$IUPAC: InChI=1S/C27H32F2N8/c1-5-35-8-10-36(11-9-35)16-19-6-7-24(30-14-19)33-27-31-15-22(29)25(34-27)20-12-21(28)26-23(13-20)37(17(2)3)18(4)32-26/h6-7,12-15,17H,5,8-11,16H2,1-4H3,(H,30,31,33,34) CH$LINK: CAS 1231929-97-7 CH$LINK: INCHIKEY UZWDCWONPYILKI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052934848.txt b/BAFG/MSBNK-BAFG-CSL26052934848.txt index ce68ead05a4..91ed0747c95 100644 --- a/BAFG/MSBNK-BAFG-CSL26052934848.txt +++ b/BAFG/MSBNK-BAFG-CSL26052934848.txt @@ -14,6 +14,7 @@ CH$SMILES: CCN1CCN(CC1)CC2=CN=C(C=C2)NC3=NC=C(C(=N3)C4=CC5=C(C(=C4)F)N=C(N5C(C)C CH$IUPAC: InChI=1S/C27H32F2N8/c1-5-35-8-10-36(11-9-35)16-19-6-7-24(30-14-19)33-27-31-15-22(29)25(34-27)20-12-21(28)26-23(13-20)37(17(2)3)18(4)32-26/h6-7,12-15,17H,5,8-11,16H2,1-4H3,(H,30,31,33,34) CH$LINK: CAS 1231929-97-7 CH$LINK: INCHIKEY UZWDCWONPYILKI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052934849.txt b/BAFG/MSBNK-BAFG-CSL26052934849.txt index c56e31db433..2f2b0cf4a81 100644 --- a/BAFG/MSBNK-BAFG-CSL26052934849.txt +++ b/BAFG/MSBNK-BAFG-CSL26052934849.txt @@ -14,6 +14,7 @@ CH$SMILES: CCN1CCN(CC1)CC2=CN=C(C=C2)NC3=NC=C(C(=N3)C4=CC5=C(C(=C4)F)N=C(N5C(C)C CH$IUPAC: InChI=1S/C27H32F2N8/c1-5-35-8-10-36(11-9-35)16-19-6-7-24(30-14-19)33-27-31-15-22(29)25(34-27)20-12-21(28)26-23(13-20)37(17(2)3)18(4)32-26/h6-7,12-15,17H,5,8-11,16H2,1-4H3,(H,30,31,33,34) CH$LINK: CAS 1231929-97-7 CH$LINK: INCHIKEY UZWDCWONPYILKI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052934850.txt b/BAFG/MSBNK-BAFG-CSL26052934850.txt index 3e2870c931c..72cd5d66e95 100644 --- a/BAFG/MSBNK-BAFG-CSL26052934850.txt +++ b/BAFG/MSBNK-BAFG-CSL26052934850.txt @@ -14,6 +14,7 @@ CH$SMILES: CCN1CCN(CC1)CC2=CN=C(C=C2)NC3=NC=C(C(=N3)C4=CC5=C(C(=C4)F)N=C(N5C(C)C CH$IUPAC: InChI=1S/C27H32F2N8/c1-5-35-8-10-36(11-9-35)16-19-6-7-24(30-14-19)33-27-31-15-22(29)25(34-27)20-12-21(28)26-23(13-20)37(17(2)3)18(4)32-26/h6-7,12-15,17H,5,8-11,16H2,1-4H3,(H,30,31,33,34) CH$LINK: CAS 1231929-97-7 CH$LINK: INCHIKEY UZWDCWONPYILKI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052934851.txt b/BAFG/MSBNK-BAFG-CSL26052934851.txt index 86d2a429f16..111e7cb0af5 100644 --- a/BAFG/MSBNK-BAFG-CSL26052934851.txt +++ b/BAFG/MSBNK-BAFG-CSL26052934851.txt @@ -14,6 +14,7 @@ CH$SMILES: CCN1CCN(CC1)CC2=CN=C(C=C2)NC3=NC=C(C(=N3)C4=CC5=C(C(=C4)F)N=C(N5C(C)C CH$IUPAC: InChI=1S/C27H32F2N8/c1-5-35-8-10-36(11-9-35)16-19-6-7-24(30-14-19)33-27-31-15-22(29)25(34-27)20-12-21(28)26-23(13-20)37(17(2)3)18(4)32-26/h6-7,12-15,17H,5,8-11,16H2,1-4H3,(H,30,31,33,34) CH$LINK: CAS 1231929-97-7 CH$LINK: INCHIKEY UZWDCWONPYILKI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052934852.txt b/BAFG/MSBNK-BAFG-CSL26052934852.txt index cae9f91d8db..c493db87bd7 100644 --- a/BAFG/MSBNK-BAFG-CSL26052934852.txt +++ b/BAFG/MSBNK-BAFG-CSL26052934852.txt @@ -14,6 +14,7 @@ CH$SMILES: CCN1CCN(CC1)CC2=CN=C(C=C2)NC3=NC=C(C(=N3)C4=CC5=C(C(=C4)F)N=C(N5C(C)C CH$IUPAC: InChI=1S/C27H32F2N8/c1-5-35-8-10-36(11-9-35)16-19-6-7-24(30-14-19)33-27-31-15-22(29)25(34-27)20-12-21(28)26-23(13-20)37(17(2)3)18(4)32-26/h6-7,12-15,17H,5,8-11,16H2,1-4H3,(H,30,31,33,34) CH$LINK: CAS 1231929-97-7 CH$LINK: INCHIKEY UZWDCWONPYILKI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052934853.txt b/BAFG/MSBNK-BAFG-CSL26052934853.txt index 88a16b14c36..9eca7efb3cc 100644 --- a/BAFG/MSBNK-BAFG-CSL26052934853.txt +++ b/BAFG/MSBNK-BAFG-CSL26052934853.txt @@ -14,6 +14,7 @@ CH$SMILES: CCN1CCN(CC1)CC2=CN=C(C=C2)NC3=NC=C(C(=N3)C4=CC5=C(C(=C4)F)N=C(N5C(C)C CH$IUPAC: InChI=1S/C27H32F2N8/c1-5-35-8-10-36(11-9-35)16-19-6-7-24(30-14-19)33-27-31-15-22(29)25(34-27)20-12-21(28)26-23(13-20)37(17(2)3)18(4)32-26/h6-7,12-15,17H,5,8-11,16H2,1-4H3,(H,30,31,33,34) CH$LINK: CAS 1231929-97-7 CH$LINK: INCHIKEY UZWDCWONPYILKI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052934854.txt b/BAFG/MSBNK-BAFG-CSL26052934854.txt index 9db95cbc260..3e2eec02888 100644 --- a/BAFG/MSBNK-BAFG-CSL26052934854.txt +++ b/BAFG/MSBNK-BAFG-CSL26052934854.txt @@ -14,6 +14,7 @@ CH$SMILES: CCN1CCN(CC1)CC2=CN=C(C=C2)NC3=NC=C(C(=N3)C4=CC5=C(C(=C4)F)N=C(N5C(C)C CH$IUPAC: InChI=1S/C27H32F2N8/c1-5-35-8-10-36(11-9-35)16-19-6-7-24(30-14-19)33-27-31-15-22(29)25(34-27)20-12-21(28)26-23(13-20)37(17(2)3)18(4)32-26/h6-7,12-15,17H,5,8-11,16H2,1-4H3,(H,30,31,33,34) CH$LINK: CAS 1231929-97-7 CH$LINK: INCHIKEY UZWDCWONPYILKI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052934855.txt b/BAFG/MSBNK-BAFG-CSL26052934855.txt index 0c70d1b9dbe..8b3b541db13 100644 --- a/BAFG/MSBNK-BAFG-CSL26052934855.txt +++ b/BAFG/MSBNK-BAFG-CSL26052934855.txt @@ -14,6 +14,7 @@ CH$SMILES: CCN1CCN(CC1)CC2=CN=C(C=C2)NC3=NC=C(C(=N3)C4=CC5=C(C(=C4)F)N=C(N5C(C)C CH$IUPAC: InChI=1S/C27H32F2N8/c1-5-35-8-10-36(11-9-35)16-19-6-7-24(30-14-19)33-27-31-15-22(29)25(34-27)20-12-21(28)26-23(13-20)37(17(2)3)18(4)32-26/h6-7,12-15,17H,5,8-11,16H2,1-4H3,(H,30,31,33,34) CH$LINK: CAS 1231929-97-7 CH$LINK: INCHIKEY UZWDCWONPYILKI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052934856.txt b/BAFG/MSBNK-BAFG-CSL26052934856.txt index b08b7cf59f6..e6d1efd6f2d 100644 --- a/BAFG/MSBNK-BAFG-CSL26052934856.txt +++ b/BAFG/MSBNK-BAFG-CSL26052934856.txt @@ -14,6 +14,7 @@ CH$SMILES: CCN1CCN(CC1)CC2=CN=C(C=C2)NC3=NC=C(C(=N3)C4=CC5=C(C(=C4)F)N=C(N5C(C)C CH$IUPAC: InChI=1S/C27H32F2N8/c1-5-35-8-10-36(11-9-35)16-19-6-7-24(30-14-19)33-27-31-15-22(29)25(34-27)20-12-21(28)26-23(13-20)37(17(2)3)18(4)32-26/h6-7,12-15,17H,5,8-11,16H2,1-4H3,(H,30,31,33,34) CH$LINK: CAS 1231929-97-7 CH$LINK: INCHIKEY UZWDCWONPYILKI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052934857.txt b/BAFG/MSBNK-BAFG-CSL26052934857.txt index d5f32130640..5af8206e52d 100644 --- a/BAFG/MSBNK-BAFG-CSL26052934857.txt +++ b/BAFG/MSBNK-BAFG-CSL26052934857.txt @@ -14,6 +14,7 @@ CH$SMILES: CCN1CCN(CC1)CC2=CN=C(C=C2)NC3=NC=C(C(=N3)C4=CC5=C(C(=C4)F)N=C(N5C(C)C CH$IUPAC: InChI=1S/C27H32F2N8/c1-5-35-8-10-36(11-9-35)16-19-6-7-24(30-14-19)33-27-31-15-22(29)25(34-27)20-12-21(28)26-23(13-20)37(17(2)3)18(4)32-26/h6-7,12-15,17H,5,8-11,16H2,1-4H3,(H,30,31,33,34) CH$LINK: CAS 1231929-97-7 CH$LINK: INCHIKEY UZWDCWONPYILKI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052934858.txt b/BAFG/MSBNK-BAFG-CSL26052934858.txt index 2893893330f..1bc3f769997 100644 --- a/BAFG/MSBNK-BAFG-CSL26052934858.txt +++ b/BAFG/MSBNK-BAFG-CSL26052934858.txt @@ -14,6 +14,7 @@ CH$SMILES: CCN1CCN(CC1)CC2=CN=C(C=C2)NC3=NC=C(C(=N3)C4=CC5=C(C(=C4)F)N=C(N5C(C)C CH$IUPAC: InChI=1S/C27H32F2N8/c1-5-35-8-10-36(11-9-35)16-19-6-7-24(30-14-19)33-27-31-15-22(29)25(34-27)20-12-21(28)26-23(13-20)37(17(2)3)18(4)32-26/h6-7,12-15,17H,5,8-11,16H2,1-4H3,(H,30,31,33,34) CH$LINK: CAS 1231929-97-7 CH$LINK: INCHIKEY UZWDCWONPYILKI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052934859.txt b/BAFG/MSBNK-BAFG-CSL26052934859.txt index c5027eaa8e0..aa8a801dc75 100644 --- a/BAFG/MSBNK-BAFG-CSL26052934859.txt +++ b/BAFG/MSBNK-BAFG-CSL26052934859.txt @@ -14,6 +14,7 @@ CH$SMILES: CCN1CCN(CC1)CC2=CN=C(C=C2)NC3=NC=C(C(=N3)C4=CC5=C(C(=C4)F)N=C(N5C(C)C CH$IUPAC: InChI=1S/C27H32F2N8/c1-5-35-8-10-36(11-9-35)16-19-6-7-24(30-14-19)33-27-31-15-22(29)25(34-27)20-12-21(28)26-23(13-20)37(17(2)3)18(4)32-26/h6-7,12-15,17H,5,8-11,16H2,1-4H3,(H,30,31,33,34) CH$LINK: CAS 1231929-97-7 CH$LINK: INCHIKEY UZWDCWONPYILKI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052934860.txt b/BAFG/MSBNK-BAFG-CSL26052934860.txt index 058e4b7b2f5..51ddeeb9b4d 100644 --- a/BAFG/MSBNK-BAFG-CSL26052934860.txt +++ b/BAFG/MSBNK-BAFG-CSL26052934860.txt @@ -14,6 +14,7 @@ CH$SMILES: CCN1CCN(CC1)CC2=CN=C(C=C2)NC3=NC=C(C(=N3)C4=CC5=C(C(=C4)F)N=C(N5C(C)C CH$IUPAC: InChI=1S/C27H32F2N8/c1-5-35-8-10-36(11-9-35)16-19-6-7-24(30-14-19)33-27-31-15-22(29)25(34-27)20-12-21(28)26-23(13-20)37(17(2)3)18(4)32-26/h6-7,12-15,17H,5,8-11,16H2,1-4H3,(H,30,31,33,34) CH$LINK: CAS 1231929-97-7 CH$LINK: INCHIKEY UZWDCWONPYILKI-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000294; Organic compounds; Organoheterocyclic compounds; Benzimidazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052934938.txt b/BAFG/MSBNK-BAFG-CSL26052934938.txt index f6d0a1d144e..6f0db1256c4 100644 --- a/BAFG/MSBNK-BAFG-CSL26052934938.txt +++ b/BAFG/MSBNK-BAFG-CSL26052934938.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=C(C=C1Cl)Cl)O CH$IUPAC: InChI=1S/C6H4Cl2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H CH$LINK: CAS 120-83-2 CH$LINK: INCHIKEY HFZWRUODUSTPEG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052934939.txt b/BAFG/MSBNK-BAFG-CSL26052934939.txt index 83f8f38d6d1..61e8c963bf3 100644 --- a/BAFG/MSBNK-BAFG-CSL26052934939.txt +++ b/BAFG/MSBNK-BAFG-CSL26052934939.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=C(C=C1Cl)Cl)O CH$IUPAC: InChI=1S/C6H4Cl2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H CH$LINK: CAS 120-83-2 CH$LINK: INCHIKEY HFZWRUODUSTPEG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052934940.txt b/BAFG/MSBNK-BAFG-CSL26052934940.txt index 35e9c8d4e37..6e4540e453f 100644 --- a/BAFG/MSBNK-BAFG-CSL26052934940.txt +++ b/BAFG/MSBNK-BAFG-CSL26052934940.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=C(C=C1Cl)Cl)O CH$IUPAC: InChI=1S/C6H4Cl2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H CH$LINK: CAS 120-83-2 CH$LINK: INCHIKEY HFZWRUODUSTPEG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052934941.txt b/BAFG/MSBNK-BAFG-CSL26052934941.txt index 49de8aa07a1..d216a85d907 100644 --- a/BAFG/MSBNK-BAFG-CSL26052934941.txt +++ b/BAFG/MSBNK-BAFG-CSL26052934941.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=C(C=C1Cl)Cl)O CH$IUPAC: InChI=1S/C6H4Cl2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H CH$LINK: CAS 120-83-2 CH$LINK: INCHIKEY HFZWRUODUSTPEG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052934942.txt b/BAFG/MSBNK-BAFG-CSL26052934942.txt index e80f8e7bbe3..9644ee0a5ed 100644 --- a/BAFG/MSBNK-BAFG-CSL26052934942.txt +++ b/BAFG/MSBNK-BAFG-CSL26052934942.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=C(C=C1Cl)Cl)O CH$IUPAC: InChI=1S/C6H4Cl2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H CH$LINK: CAS 120-83-2 CH$LINK: INCHIKEY HFZWRUODUSTPEG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052934943.txt b/BAFG/MSBNK-BAFG-CSL26052934943.txt index b86520eb622..5a2de796ad6 100644 --- a/BAFG/MSBNK-BAFG-CSL26052934943.txt +++ b/BAFG/MSBNK-BAFG-CSL26052934943.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=C(C=C1Cl)Cl)O CH$IUPAC: InChI=1S/C6H4Cl2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H CH$LINK: CAS 120-83-2 CH$LINK: INCHIKEY HFZWRUODUSTPEG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052934944.txt b/BAFG/MSBNK-BAFG-CSL26052934944.txt index 0f7fa767e4e..fe30190443e 100644 --- a/BAFG/MSBNK-BAFG-CSL26052934944.txt +++ b/BAFG/MSBNK-BAFG-CSL26052934944.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=C(C=C1Cl)Cl)O CH$IUPAC: InChI=1S/C6H4Cl2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H CH$LINK: CAS 120-83-2 CH$LINK: INCHIKEY HFZWRUODUSTPEG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052934945.txt b/BAFG/MSBNK-BAFG-CSL26052934945.txt index 9dae1cbb5f8..b59d6ac1092 100644 --- a/BAFG/MSBNK-BAFG-CSL26052934945.txt +++ b/BAFG/MSBNK-BAFG-CSL26052934945.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=C(C=C1Cl)Cl)O CH$IUPAC: InChI=1S/C6H4Cl2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H CH$LINK: CAS 120-83-2 CH$LINK: INCHIKEY HFZWRUODUSTPEG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052934946.txt b/BAFG/MSBNK-BAFG-CSL26052934946.txt index 17334022e5e..105b740f3e3 100644 --- a/BAFG/MSBNK-BAFG-CSL26052934946.txt +++ b/BAFG/MSBNK-BAFG-CSL26052934946.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=C(C=C1Cl)Cl)O CH$IUPAC: InChI=1S/C6H4Cl2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H CH$LINK: CAS 120-83-2 CH$LINK: INCHIKEY HFZWRUODUSTPEG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052934947.txt b/BAFG/MSBNK-BAFG-CSL26052934947.txt index eacf0eb379c..227e7a0f4a4 100644 --- a/BAFG/MSBNK-BAFG-CSL26052934947.txt +++ b/BAFG/MSBNK-BAFG-CSL26052934947.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=C(C=C1Cl)Cl)O CH$IUPAC: InChI=1S/C6H4Cl2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H CH$LINK: CAS 120-83-2 CH$LINK: INCHIKEY HFZWRUODUSTPEG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052934948.txt b/BAFG/MSBNK-BAFG-CSL26052934948.txt index 789943bfd14..9fbed7150aa 100644 --- a/BAFG/MSBNK-BAFG-CSL26052934948.txt +++ b/BAFG/MSBNK-BAFG-CSL26052934948.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=C(C=C1Cl)Cl)O CH$IUPAC: InChI=1S/C6H4Cl2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H CH$LINK: CAS 120-83-2 CH$LINK: INCHIKEY HFZWRUODUSTPEG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052934949.txt b/BAFG/MSBNK-BAFG-CSL26052934949.txt index 9d7506a1711..b71130c8016 100644 --- a/BAFG/MSBNK-BAFG-CSL26052934949.txt +++ b/BAFG/MSBNK-BAFG-CSL26052934949.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=C(C=C1Cl)Cl)O CH$IUPAC: InChI=1S/C6H4Cl2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H CH$LINK: CAS 120-83-2 CH$LINK: INCHIKEY HFZWRUODUSTPEG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052934950.txt b/BAFG/MSBNK-BAFG-CSL26052934950.txt index 6926625ec2b..4f55d1557f0 100644 --- a/BAFG/MSBNK-BAFG-CSL26052934950.txt +++ b/BAFG/MSBNK-BAFG-CSL26052934950.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=C(C=C1Cl)Cl)O CH$IUPAC: InChI=1S/C6H4Cl2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H CH$LINK: CAS 120-83-2 CH$LINK: INCHIKEY HFZWRUODUSTPEG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052934951.txt b/BAFG/MSBNK-BAFG-CSL26052934951.txt index 34c35d42fb7..547fe6bd130 100644 --- a/BAFG/MSBNK-BAFG-CSL26052934951.txt +++ b/BAFG/MSBNK-BAFG-CSL26052934951.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=C(C=C1Cl)Cl)O CH$IUPAC: InChI=1S/C6H4Cl2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H CH$LINK: CAS 120-83-2 CH$LINK: INCHIKEY HFZWRUODUSTPEG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052934952.txt b/BAFG/MSBNK-BAFG-CSL26052934952.txt index c9ebd2cfd4a..dee2322451a 100644 --- a/BAFG/MSBNK-BAFG-CSL26052934952.txt +++ b/BAFG/MSBNK-BAFG-CSL26052934952.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=C(C=C1Cl)Cl)O CH$IUPAC: InChI=1S/C6H4Cl2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H CH$LINK: CAS 120-83-2 CH$LINK: INCHIKEY HFZWRUODUSTPEG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052934953.txt b/BAFG/MSBNK-BAFG-CSL26052934953.txt index 3abab102cae..0d7ce603f53 100644 --- a/BAFG/MSBNK-BAFG-CSL26052934953.txt +++ b/BAFG/MSBNK-BAFG-CSL26052934953.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=C(C=C1Cl)Cl)O CH$IUPAC: InChI=1S/C6H4Cl2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H CH$LINK: CAS 120-83-2 CH$LINK: INCHIKEY HFZWRUODUSTPEG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000035; Organic compounds; Benzenoids; Benzene and substituted derivatives; Halobenzenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052934954.txt b/BAFG/MSBNK-BAFG-CSL26052934954.txt index 7b28dcaa252..021b4941dc8 100644 --- a/BAFG/MSBNK-BAFG-CSL26052934954.txt +++ b/BAFG/MSBNK-BAFG-CSL26052934954.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=C(C(=CC(=C1Cl)Cl)Cl)O CH$IUPAC: InChI=1S/C6H3Cl3O/c7-3-1-5(9)6(10)2-4(3)8/h1-2,10H CH$LINK: CAS 95-95-4 CH$LINK: INCHIKEY LHJGJYXLEPZJPM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002320; Organic compounds; Benzenoids; Phenols; Halophenols AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052934955.txt b/BAFG/MSBNK-BAFG-CSL26052934955.txt index ed615f27c59..bd40ffb9361 100644 --- a/BAFG/MSBNK-BAFG-CSL26052934955.txt +++ b/BAFG/MSBNK-BAFG-CSL26052934955.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=C(C(=CC(=C1Cl)Cl)Cl)O CH$IUPAC: InChI=1S/C6H3Cl3O/c7-3-1-5(9)6(10)2-4(3)8/h1-2,10H CH$LINK: CAS 95-95-4 CH$LINK: INCHIKEY LHJGJYXLEPZJPM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002320; Organic compounds; Benzenoids; Phenols; Halophenols AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052934956.txt b/BAFG/MSBNK-BAFG-CSL26052934956.txt index 8851c19a583..06547c9b1ee 100644 --- a/BAFG/MSBNK-BAFG-CSL26052934956.txt +++ b/BAFG/MSBNK-BAFG-CSL26052934956.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=C(C(=CC(=C1Cl)Cl)Cl)O CH$IUPAC: InChI=1S/C6H3Cl3O/c7-3-1-5(9)6(10)2-4(3)8/h1-2,10H CH$LINK: CAS 95-95-4 CH$LINK: INCHIKEY LHJGJYXLEPZJPM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002320; Organic compounds; Benzenoids; Phenols; Halophenols AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052934957.txt b/BAFG/MSBNK-BAFG-CSL26052934957.txt index 2630c40c2d5..2c357e14361 100644 --- a/BAFG/MSBNK-BAFG-CSL26052934957.txt +++ b/BAFG/MSBNK-BAFG-CSL26052934957.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=C(C(=CC(=C1Cl)Cl)Cl)O CH$IUPAC: InChI=1S/C6H3Cl3O/c7-3-1-5(9)6(10)2-4(3)8/h1-2,10H CH$LINK: CAS 95-95-4 CH$LINK: INCHIKEY LHJGJYXLEPZJPM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002320; Organic compounds; Benzenoids; Phenols; Halophenols AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052934958.txt b/BAFG/MSBNK-BAFG-CSL26052934958.txt index a3707eb713f..b96fb00f016 100644 --- a/BAFG/MSBNK-BAFG-CSL26052934958.txt +++ b/BAFG/MSBNK-BAFG-CSL26052934958.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=C(C(=CC(=C1Cl)Cl)Cl)O CH$IUPAC: InChI=1S/C6H3Cl3O/c7-3-1-5(9)6(10)2-4(3)8/h1-2,10H CH$LINK: CAS 95-95-4 CH$LINK: INCHIKEY LHJGJYXLEPZJPM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002320; Organic compounds; Benzenoids; Phenols; Halophenols AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052934959.txt b/BAFG/MSBNK-BAFG-CSL26052934959.txt index ccd6289a45d..106149a37d6 100644 --- a/BAFG/MSBNK-BAFG-CSL26052934959.txt +++ b/BAFG/MSBNK-BAFG-CSL26052934959.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=C(C(=CC(=C1Cl)Cl)Cl)O CH$IUPAC: InChI=1S/C6H3Cl3O/c7-3-1-5(9)6(10)2-4(3)8/h1-2,10H CH$LINK: CAS 95-95-4 CH$LINK: INCHIKEY LHJGJYXLEPZJPM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002320; Organic compounds; Benzenoids; Phenols; Halophenols AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052934960.txt b/BAFG/MSBNK-BAFG-CSL26052934960.txt index 2d0f408b977..efd55d3653a 100644 --- a/BAFG/MSBNK-BAFG-CSL26052934960.txt +++ b/BAFG/MSBNK-BAFG-CSL26052934960.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=C(C(=CC(=C1Cl)Cl)Cl)O CH$IUPAC: InChI=1S/C6H3Cl3O/c7-3-1-5(9)6(10)2-4(3)8/h1-2,10H CH$LINK: CAS 95-95-4 CH$LINK: INCHIKEY LHJGJYXLEPZJPM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002320; Organic compounds; Benzenoids; Phenols; Halophenols AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052934961.txt b/BAFG/MSBNK-BAFG-CSL26052934961.txt index 6b705f477ac..640fb0af636 100644 --- a/BAFG/MSBNK-BAFG-CSL26052934961.txt +++ b/BAFG/MSBNK-BAFG-CSL26052934961.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=C(C(=CC(=C1Cl)Cl)Cl)O CH$IUPAC: InChI=1S/C6H3Cl3O/c7-3-1-5(9)6(10)2-4(3)8/h1-2,10H CH$LINK: CAS 95-95-4 CH$LINK: INCHIKEY LHJGJYXLEPZJPM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002320; Organic compounds; Benzenoids; Phenols; Halophenols AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052934962.txt b/BAFG/MSBNK-BAFG-CSL26052934962.txt index 87b0113e775..b2874faa74b 100644 --- a/BAFG/MSBNK-BAFG-CSL26052934962.txt +++ b/BAFG/MSBNK-BAFG-CSL26052934962.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=C(C(=CC(=C1Cl)Cl)Cl)O CH$IUPAC: InChI=1S/C6H3Cl3O/c7-3-1-5(9)6(10)2-4(3)8/h1-2,10H CH$LINK: CAS 95-95-4 CH$LINK: INCHIKEY LHJGJYXLEPZJPM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002320; Organic compounds; Benzenoids; Phenols; Halophenols AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052934963.txt b/BAFG/MSBNK-BAFG-CSL26052934963.txt index 99999e1fe7c..f601ebd1a88 100644 --- a/BAFG/MSBNK-BAFG-CSL26052934963.txt +++ b/BAFG/MSBNK-BAFG-CSL26052934963.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=C(C(=CC(=C1Cl)Cl)Cl)O CH$IUPAC: InChI=1S/C6H3Cl3O/c7-3-1-5(9)6(10)2-4(3)8/h1-2,10H CH$LINK: CAS 95-95-4 CH$LINK: INCHIKEY LHJGJYXLEPZJPM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002320; Organic compounds; Benzenoids; Phenols; Halophenols AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052934964.txt b/BAFG/MSBNK-BAFG-CSL26052934964.txt index db1a528bda6..d3466246099 100644 --- a/BAFG/MSBNK-BAFG-CSL26052934964.txt +++ b/BAFG/MSBNK-BAFG-CSL26052934964.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=C(C(=CC(=C1Cl)Cl)Cl)O CH$IUPAC: InChI=1S/C6H3Cl3O/c7-3-1-5(9)6(10)2-4(3)8/h1-2,10H CH$LINK: CAS 95-95-4 CH$LINK: INCHIKEY LHJGJYXLEPZJPM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002320; Organic compounds; Benzenoids; Phenols; Halophenols AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052934965.txt b/BAFG/MSBNK-BAFG-CSL26052934965.txt index 1a0cf707b23..40f2e3b1b7c 100644 --- a/BAFG/MSBNK-BAFG-CSL26052934965.txt +++ b/BAFG/MSBNK-BAFG-CSL26052934965.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=C(C(=CC(=C1Cl)Cl)Cl)O CH$IUPAC: InChI=1S/C6H3Cl3O/c7-3-1-5(9)6(10)2-4(3)8/h1-2,10H CH$LINK: CAS 95-95-4 CH$LINK: INCHIKEY LHJGJYXLEPZJPM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002320; Organic compounds; Benzenoids; Phenols; Halophenols AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052934966.txt b/BAFG/MSBNK-BAFG-CSL26052934966.txt index 0d115ec40bd..db361bdb7cd 100644 --- a/BAFG/MSBNK-BAFG-CSL26052934966.txt +++ b/BAFG/MSBNK-BAFG-CSL26052934966.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=C(C(=CC(=C1Cl)Cl)Cl)O CH$IUPAC: InChI=1S/C6H3Cl3O/c7-3-1-5(9)6(10)2-4(3)8/h1-2,10H CH$LINK: CAS 95-95-4 CH$LINK: INCHIKEY LHJGJYXLEPZJPM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002320; Organic compounds; Benzenoids; Phenols; Halophenols AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052934967.txt b/BAFG/MSBNK-BAFG-CSL26052934967.txt index c57b767062b..0c969d50242 100644 --- a/BAFG/MSBNK-BAFG-CSL26052934967.txt +++ b/BAFG/MSBNK-BAFG-CSL26052934967.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=C(C(=CC(=C1Cl)Cl)Cl)O CH$IUPAC: InChI=1S/C6H3Cl3O/c7-3-1-5(9)6(10)2-4(3)8/h1-2,10H CH$LINK: CAS 95-95-4 CH$LINK: INCHIKEY LHJGJYXLEPZJPM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002320; Organic compounds; Benzenoids; Phenols; Halophenols AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052934968.txt b/BAFG/MSBNK-BAFG-CSL26052934968.txt index 70e2f942346..99f57609ac9 100644 --- a/BAFG/MSBNK-BAFG-CSL26052934968.txt +++ b/BAFG/MSBNK-BAFG-CSL26052934968.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=C(C(=CC(=C1Cl)Cl)Cl)O CH$IUPAC: InChI=1S/C6H3Cl3O/c7-3-1-5(9)6(10)2-4(3)8/h1-2,10H CH$LINK: CAS 95-95-4 CH$LINK: INCHIKEY LHJGJYXLEPZJPM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002320; Organic compounds; Benzenoids; Phenols; Halophenols AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052934969.txt b/BAFG/MSBNK-BAFG-CSL26052934969.txt index d94d1c4ae2e..b493522bd08 100644 --- a/BAFG/MSBNK-BAFG-CSL26052934969.txt +++ b/BAFG/MSBNK-BAFG-CSL26052934969.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=C(C(=CC(=C1Cl)Cl)Cl)O CH$IUPAC: InChI=1S/C6H3Cl3O/c7-3-1-5(9)6(10)2-4(3)8/h1-2,10H CH$LINK: CAS 95-95-4 CH$LINK: INCHIKEY LHJGJYXLEPZJPM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002320; Organic compounds; Benzenoids; Phenols; Halophenols AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052934970.txt b/BAFG/MSBNK-BAFG-CSL26052934970.txt index 71085042e73..27b27ea95d9 100644 --- a/BAFG/MSBNK-BAFG-CSL26052934970.txt +++ b/BAFG/MSBNK-BAFG-CSL26052934970.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)OCCOC2=CC=CC=C2 CH$IUPAC: InChI=1S/C14H14O2/c1-3-7-13(8-4-1)15-11-12-16-14-9-5-2-6-10-14/h1-10H,11-12H2 CH$LINK: CAS 104-66-5 CH$LINK: INCHIKEY XCSGHNKDXGYELG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002341; Organic compounds; Benzenoids; Phenol ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052934971.txt b/BAFG/MSBNK-BAFG-CSL26052934971.txt index 90bfb022ae7..e7f02bb3be3 100644 --- a/BAFG/MSBNK-BAFG-CSL26052934971.txt +++ b/BAFG/MSBNK-BAFG-CSL26052934971.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)OCCOC2=CC=CC=C2 CH$IUPAC: InChI=1S/C14H14O2/c1-3-7-13(8-4-1)15-11-12-16-14-9-5-2-6-10-14/h1-10H,11-12H2 CH$LINK: CAS 104-66-5 CH$LINK: INCHIKEY XCSGHNKDXGYELG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002341; Organic compounds; Benzenoids; Phenol ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052934972.txt b/BAFG/MSBNK-BAFG-CSL26052934972.txt index 12e236ac91c..870a5a36599 100644 --- a/BAFG/MSBNK-BAFG-CSL26052934972.txt +++ b/BAFG/MSBNK-BAFG-CSL26052934972.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)OCCOC2=CC=CC=C2 CH$IUPAC: InChI=1S/C14H14O2/c1-3-7-13(8-4-1)15-11-12-16-14-9-5-2-6-10-14/h1-10H,11-12H2 CH$LINK: CAS 104-66-5 CH$LINK: INCHIKEY XCSGHNKDXGYELG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002341; Organic compounds; Benzenoids; Phenol ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052934973.txt b/BAFG/MSBNK-BAFG-CSL26052934973.txt index 791917649d4..634a66bf83b 100644 --- a/BAFG/MSBNK-BAFG-CSL26052934973.txt +++ b/BAFG/MSBNK-BAFG-CSL26052934973.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)OCCOC2=CC=CC=C2 CH$IUPAC: InChI=1S/C14H14O2/c1-3-7-13(8-4-1)15-11-12-16-14-9-5-2-6-10-14/h1-10H,11-12H2 CH$LINK: CAS 104-66-5 CH$LINK: INCHIKEY XCSGHNKDXGYELG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002341; Organic compounds; Benzenoids; Phenol ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052934974.txt b/BAFG/MSBNK-BAFG-CSL26052934974.txt index 3fc2e3aeca4..e89e105887b 100644 --- a/BAFG/MSBNK-BAFG-CSL26052934974.txt +++ b/BAFG/MSBNK-BAFG-CSL26052934974.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)OCCOC2=CC=CC=C2 CH$IUPAC: InChI=1S/C14H14O2/c1-3-7-13(8-4-1)15-11-12-16-14-9-5-2-6-10-14/h1-10H,11-12H2 CH$LINK: CAS 104-66-5 CH$LINK: INCHIKEY XCSGHNKDXGYELG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002341; Organic compounds; Benzenoids; Phenol ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052934975.txt b/BAFG/MSBNK-BAFG-CSL26052934975.txt index 7ed1e6c5d30..7ca43a89adb 100644 --- a/BAFG/MSBNK-BAFG-CSL26052934975.txt +++ b/BAFG/MSBNK-BAFG-CSL26052934975.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)OCCOC2=CC=CC=C2 CH$IUPAC: InChI=1S/C14H14O2/c1-3-7-13(8-4-1)15-11-12-16-14-9-5-2-6-10-14/h1-10H,11-12H2 CH$LINK: CAS 104-66-5 CH$LINK: INCHIKEY XCSGHNKDXGYELG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002341; Organic compounds; Benzenoids; Phenol ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052934976.txt b/BAFG/MSBNK-BAFG-CSL26052934976.txt index 8077676863b..002437ec3a6 100644 --- a/BAFG/MSBNK-BAFG-CSL26052934976.txt +++ b/BAFG/MSBNK-BAFG-CSL26052934976.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)OCCOC2=CC=CC=C2 CH$IUPAC: InChI=1S/C14H14O2/c1-3-7-13(8-4-1)15-11-12-16-14-9-5-2-6-10-14/h1-10H,11-12H2 CH$LINK: CAS 104-66-5 CH$LINK: INCHIKEY XCSGHNKDXGYELG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002341; Organic compounds; Benzenoids; Phenol ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052934977.txt b/BAFG/MSBNK-BAFG-CSL26052934977.txt index df1c451ab01..ba9948a8818 100644 --- a/BAFG/MSBNK-BAFG-CSL26052934977.txt +++ b/BAFG/MSBNK-BAFG-CSL26052934977.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)OCCOC2=CC=CC=C2 CH$IUPAC: InChI=1S/C14H14O2/c1-3-7-13(8-4-1)15-11-12-16-14-9-5-2-6-10-14/h1-10H,11-12H2 CH$LINK: CAS 104-66-5 CH$LINK: INCHIKEY XCSGHNKDXGYELG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002341; Organic compounds; Benzenoids; Phenol ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052934978.txt b/BAFG/MSBNK-BAFG-CSL26052934978.txt index 19da46f2e93..4205cacb956 100644 --- a/BAFG/MSBNK-BAFG-CSL26052934978.txt +++ b/BAFG/MSBNK-BAFG-CSL26052934978.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)OCCOC2=CC=CC=C2 CH$IUPAC: InChI=1S/C14H14O2/c1-3-7-13(8-4-1)15-11-12-16-14-9-5-2-6-10-14/h1-10H,11-12H2 CH$LINK: CAS 104-66-5 CH$LINK: INCHIKEY XCSGHNKDXGYELG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002341; Organic compounds; Benzenoids; Phenol ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052934979.txt b/BAFG/MSBNK-BAFG-CSL26052934979.txt index 0dc9af62c4b..adc17d64d70 100644 --- a/BAFG/MSBNK-BAFG-CSL26052934979.txt +++ b/BAFG/MSBNK-BAFG-CSL26052934979.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)OCCOC2=CC=CC=C2 CH$IUPAC: InChI=1S/C14H14O2/c1-3-7-13(8-4-1)15-11-12-16-14-9-5-2-6-10-14/h1-10H,11-12H2 CH$LINK: CAS 104-66-5 CH$LINK: INCHIKEY XCSGHNKDXGYELG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002341; Organic compounds; Benzenoids; Phenol ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052934980.txt b/BAFG/MSBNK-BAFG-CSL26052934980.txt index 2d0271419d5..15b62a01892 100644 --- a/BAFG/MSBNK-BAFG-CSL26052934980.txt +++ b/BAFG/MSBNK-BAFG-CSL26052934980.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)OCCOC2=CC=CC=C2 CH$IUPAC: InChI=1S/C14H14O2/c1-3-7-13(8-4-1)15-11-12-16-14-9-5-2-6-10-14/h1-10H,11-12H2 CH$LINK: CAS 104-66-5 CH$LINK: INCHIKEY XCSGHNKDXGYELG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002341; Organic compounds; Benzenoids; Phenol ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052934981.txt b/BAFG/MSBNK-BAFG-CSL26052934981.txt index f276053f5b4..85a80be8a89 100644 --- a/BAFG/MSBNK-BAFG-CSL26052934981.txt +++ b/BAFG/MSBNK-BAFG-CSL26052934981.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)OCCOC2=CC=CC=C2 CH$IUPAC: InChI=1S/C14H14O2/c1-3-7-13(8-4-1)15-11-12-16-14-9-5-2-6-10-14/h1-10H,11-12H2 CH$LINK: CAS 104-66-5 CH$LINK: INCHIKEY XCSGHNKDXGYELG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002341; Organic compounds; Benzenoids; Phenol ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052934982.txt b/BAFG/MSBNK-BAFG-CSL26052934982.txt index 92796804e43..e8bfcfdf2fc 100644 --- a/BAFG/MSBNK-BAFG-CSL26052934982.txt +++ b/BAFG/MSBNK-BAFG-CSL26052934982.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)OCCOC2=CC=CC=C2 CH$IUPAC: InChI=1S/C14H14O2/c1-3-7-13(8-4-1)15-11-12-16-14-9-5-2-6-10-14/h1-10H,11-12H2 CH$LINK: CAS 104-66-5 CH$LINK: INCHIKEY XCSGHNKDXGYELG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002341; Organic compounds; Benzenoids; Phenol ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052934983.txt b/BAFG/MSBNK-BAFG-CSL26052934983.txt index 98e1cabfab5..36123918258 100644 --- a/BAFG/MSBNK-BAFG-CSL26052934983.txt +++ b/BAFG/MSBNK-BAFG-CSL26052934983.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)OCCOC2=CC=CC=C2 CH$IUPAC: InChI=1S/C14H14O2/c1-3-7-13(8-4-1)15-11-12-16-14-9-5-2-6-10-14/h1-10H,11-12H2 CH$LINK: CAS 104-66-5 CH$LINK: INCHIKEY XCSGHNKDXGYELG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002341; Organic compounds; Benzenoids; Phenol ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052934984.txt b/BAFG/MSBNK-BAFG-CSL26052934984.txt index e0d59fa22c5..1b1638fd517 100644 --- a/BAFG/MSBNK-BAFG-CSL26052934984.txt +++ b/BAFG/MSBNK-BAFG-CSL26052934984.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)OCCOC2=CC=CC=C2 CH$IUPAC: InChI=1S/C14H14O2/c1-3-7-13(8-4-1)15-11-12-16-14-9-5-2-6-10-14/h1-10H,11-12H2 CH$LINK: CAS 104-66-5 CH$LINK: INCHIKEY XCSGHNKDXGYELG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002341; Organic compounds; Benzenoids; Phenol ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052934985.txt b/BAFG/MSBNK-BAFG-CSL26052934985.txt index e0c826e7ca6..b62347125b9 100644 --- a/BAFG/MSBNK-BAFG-CSL26052934985.txt +++ b/BAFG/MSBNK-BAFG-CSL26052934985.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)OCCOC2=CC=CC=C2 CH$IUPAC: InChI=1S/C14H14O2/c1-3-7-13(8-4-1)15-11-12-16-14-9-5-2-6-10-14/h1-10H,11-12H2 CH$LINK: CAS 104-66-5 CH$LINK: INCHIKEY XCSGHNKDXGYELG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002341; Organic compounds; Benzenoids; Phenol ethers AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052934986.txt b/BAFG/MSBNK-BAFG-CSL26052934986.txt index d1441edcd8a..63e8985b461 100644 --- a/BAFG/MSBNK-BAFG-CSL26052934986.txt +++ b/BAFG/MSBNK-BAFG-CSL26052934986.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCC(CC)CN(CC(CC)CCCC)CC(CC)CCCC CH$IUPAC: InChI=1S/C24H51N/c1-7-13-16-22(10-4)19-25(20-23(11-5)17-14-8-2)21-24(12-6)18-15-9-3/h22-24H,7-21H2,1-6H3 CH$LINK: CAS 1860-26-0 CH$LINK: INCHIKEY BZUDVELGTZDOIG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052934987.txt b/BAFG/MSBNK-BAFG-CSL26052934987.txt index 183d28453bd..61da18a29b6 100644 --- a/BAFG/MSBNK-BAFG-CSL26052934987.txt +++ b/BAFG/MSBNK-BAFG-CSL26052934987.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCC(CC)CN(CC(CC)CCCC)CC(CC)CCCC CH$IUPAC: InChI=1S/C24H51N/c1-7-13-16-22(10-4)19-25(20-23(11-5)17-14-8-2)21-24(12-6)18-15-9-3/h22-24H,7-21H2,1-6H3 CH$LINK: CAS 1860-26-0 CH$LINK: INCHIKEY BZUDVELGTZDOIG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052934988.txt b/BAFG/MSBNK-BAFG-CSL26052934988.txt index e3fce816655..52d6e1e5cc6 100644 --- a/BAFG/MSBNK-BAFG-CSL26052934988.txt +++ b/BAFG/MSBNK-BAFG-CSL26052934988.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCC(CC)CN(CC(CC)CCCC)CC(CC)CCCC CH$IUPAC: InChI=1S/C24H51N/c1-7-13-16-22(10-4)19-25(20-23(11-5)17-14-8-2)21-24(12-6)18-15-9-3/h22-24H,7-21H2,1-6H3 CH$LINK: CAS 1860-26-0 CH$LINK: INCHIKEY BZUDVELGTZDOIG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052934989.txt b/BAFG/MSBNK-BAFG-CSL26052934989.txt index 309f5e0147a..00a10602894 100644 --- a/BAFG/MSBNK-BAFG-CSL26052934989.txt +++ b/BAFG/MSBNK-BAFG-CSL26052934989.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCC(CC)CN(CC(CC)CCCC)CC(CC)CCCC CH$IUPAC: InChI=1S/C24H51N/c1-7-13-16-22(10-4)19-25(20-23(11-5)17-14-8-2)21-24(12-6)18-15-9-3/h22-24H,7-21H2,1-6H3 CH$LINK: CAS 1860-26-0 CH$LINK: INCHIKEY BZUDVELGTZDOIG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052934990.txt b/BAFG/MSBNK-BAFG-CSL26052934990.txt index b5f498bc6f0..73308cee851 100644 --- a/BAFG/MSBNK-BAFG-CSL26052934990.txt +++ b/BAFG/MSBNK-BAFG-CSL26052934990.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCC(CC)CN(CC(CC)CCCC)CC(CC)CCCC CH$IUPAC: InChI=1S/C24H51N/c1-7-13-16-22(10-4)19-25(20-23(11-5)17-14-8-2)21-24(12-6)18-15-9-3/h22-24H,7-21H2,1-6H3 CH$LINK: CAS 1860-26-0 CH$LINK: INCHIKEY BZUDVELGTZDOIG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052934991.txt b/BAFG/MSBNK-BAFG-CSL26052934991.txt index d07ea3f977c..2b3c88e35af 100644 --- a/BAFG/MSBNK-BAFG-CSL26052934991.txt +++ b/BAFG/MSBNK-BAFG-CSL26052934991.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCC(CC)CN(CC(CC)CCCC)CC(CC)CCCC CH$IUPAC: InChI=1S/C24H51N/c1-7-13-16-22(10-4)19-25(20-23(11-5)17-14-8-2)21-24(12-6)18-15-9-3/h22-24H,7-21H2,1-6H3 CH$LINK: CAS 1860-26-0 CH$LINK: INCHIKEY BZUDVELGTZDOIG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052934992.txt b/BAFG/MSBNK-BAFG-CSL26052934992.txt index b35c15b7eab..1f09e449872 100644 --- a/BAFG/MSBNK-BAFG-CSL26052934992.txt +++ b/BAFG/MSBNK-BAFG-CSL26052934992.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCC(CC)CN(CC(CC)CCCC)CC(CC)CCCC CH$IUPAC: InChI=1S/C24H51N/c1-7-13-16-22(10-4)19-25(20-23(11-5)17-14-8-2)21-24(12-6)18-15-9-3/h22-24H,7-21H2,1-6H3 CH$LINK: CAS 1860-26-0 CH$LINK: INCHIKEY BZUDVELGTZDOIG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052934993.txt b/BAFG/MSBNK-BAFG-CSL26052934993.txt index 530344d71d0..a763962ad42 100644 --- a/BAFG/MSBNK-BAFG-CSL26052934993.txt +++ b/BAFG/MSBNK-BAFG-CSL26052934993.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCC(CC)CN(CC(CC)CCCC)CC(CC)CCCC CH$IUPAC: InChI=1S/C24H51N/c1-7-13-16-22(10-4)19-25(20-23(11-5)17-14-8-2)21-24(12-6)18-15-9-3/h22-24H,7-21H2,1-6H3 CH$LINK: CAS 1860-26-0 CH$LINK: INCHIKEY BZUDVELGTZDOIG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052934994.txt b/BAFG/MSBNK-BAFG-CSL26052934994.txt index 2b19a10bda0..8bcf70c31cf 100644 --- a/BAFG/MSBNK-BAFG-CSL26052934994.txt +++ b/BAFG/MSBNK-BAFG-CSL26052934994.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCC(CC)CN(CC(CC)CCCC)CC(CC)CCCC CH$IUPAC: InChI=1S/C24H51N/c1-7-13-16-22(10-4)19-25(20-23(11-5)17-14-8-2)21-24(12-6)18-15-9-3/h22-24H,7-21H2,1-6H3 CH$LINK: CAS 1860-26-0 CH$LINK: INCHIKEY BZUDVELGTZDOIG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052934995.txt b/BAFG/MSBNK-BAFG-CSL26052934995.txt index 209476ba49c..c60b92b7e62 100644 --- a/BAFG/MSBNK-BAFG-CSL26052934995.txt +++ b/BAFG/MSBNK-BAFG-CSL26052934995.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCC(CC)CN(CC(CC)CCCC)CC(CC)CCCC CH$IUPAC: InChI=1S/C24H51N/c1-7-13-16-22(10-4)19-25(20-23(11-5)17-14-8-2)21-24(12-6)18-15-9-3/h22-24H,7-21H2,1-6H3 CH$LINK: CAS 1860-26-0 CH$LINK: INCHIKEY BZUDVELGTZDOIG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052934996.txt b/BAFG/MSBNK-BAFG-CSL26052934996.txt index 035646e8b09..5a6948d877b 100644 --- a/BAFG/MSBNK-BAFG-CSL26052934996.txt +++ b/BAFG/MSBNK-BAFG-CSL26052934996.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCC(CC)CN(CC(CC)CCCC)CC(CC)CCCC CH$IUPAC: InChI=1S/C24H51N/c1-7-13-16-22(10-4)19-25(20-23(11-5)17-14-8-2)21-24(12-6)18-15-9-3/h22-24H,7-21H2,1-6H3 CH$LINK: CAS 1860-26-0 CH$LINK: INCHIKEY BZUDVELGTZDOIG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052934997.txt b/BAFG/MSBNK-BAFG-CSL26052934997.txt index 1a0510eb1cf..e7fdbf7316a 100644 --- a/BAFG/MSBNK-BAFG-CSL26052934997.txt +++ b/BAFG/MSBNK-BAFG-CSL26052934997.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCC(CC)CN(CC(CC)CCCC)CC(CC)CCCC CH$IUPAC: InChI=1S/C24H51N/c1-7-13-16-22(10-4)19-25(20-23(11-5)17-14-8-2)21-24(12-6)18-15-9-3/h22-24H,7-21H2,1-6H3 CH$LINK: CAS 1860-26-0 CH$LINK: INCHIKEY BZUDVELGTZDOIG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052934998.txt b/BAFG/MSBNK-BAFG-CSL26052934998.txt index 64ba56df0f3..b7ca5b15519 100644 --- a/BAFG/MSBNK-BAFG-CSL26052934998.txt +++ b/BAFG/MSBNK-BAFG-CSL26052934998.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCC(CC)CN(CC(CC)CCCC)CC(CC)CCCC CH$IUPAC: InChI=1S/C24H51N/c1-7-13-16-22(10-4)19-25(20-23(11-5)17-14-8-2)21-24(12-6)18-15-9-3/h22-24H,7-21H2,1-6H3 CH$LINK: CAS 1860-26-0 CH$LINK: INCHIKEY BZUDVELGTZDOIG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052934999.txt b/BAFG/MSBNK-BAFG-CSL26052934999.txt index 320a9eed983..e862a2f8973 100644 --- a/BAFG/MSBNK-BAFG-CSL26052934999.txt +++ b/BAFG/MSBNK-BAFG-CSL26052934999.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCC(CC)CN(CC(CC)CCCC)CC(CC)CCCC CH$IUPAC: InChI=1S/C24H51N/c1-7-13-16-22(10-4)19-25(20-23(11-5)17-14-8-2)21-24(12-6)18-15-9-3/h22-24H,7-21H2,1-6H3 CH$LINK: CAS 1860-26-0 CH$LINK: INCHIKEY BZUDVELGTZDOIG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935000.txt b/BAFG/MSBNK-BAFG-CSL26052935000.txt index d1e89d8527b..73a534cdf3c 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935000.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935000.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCC(CC)CN(CC(CC)CCCC)CC(CC)CCCC CH$IUPAC: InChI=1S/C24H51N/c1-7-13-16-22(10-4)19-25(20-23(11-5)17-14-8-2)21-24(12-6)18-15-9-3/h22-24H,7-21H2,1-6H3 CH$LINK: CAS 1860-26-0 CH$LINK: INCHIKEY BZUDVELGTZDOIG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935001.txt b/BAFG/MSBNK-BAFG-CSL26052935001.txt index 4f5b5fa13e6..ec462d86193 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935001.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935001.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCC(CC)CN(CC(CC)CCCC)CC(CC)CCCC CH$IUPAC: InChI=1S/C24H51N/c1-7-13-16-22(10-4)19-25(20-23(11-5)17-14-8-2)21-24(12-6)18-15-9-3/h22-24H,7-21H2,1-6H3 CH$LINK: CAS 1860-26-0 CH$LINK: INCHIKEY BZUDVELGTZDOIG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935002.txt b/BAFG/MSBNK-BAFG-CSL26052935002.txt index 36cb95c5297..96a6725c0bc 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935002.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935002.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)(C)C1=CC(=CC=C1)O CH$IUPAC: InChI=1S/C10H14O/c1-10(2,3)8-5-4-6-9(11)7-8/h4-7,11H,1-3H3 CH$LINK: CAS 585-34-2 CH$LINK: INCHIKEY CYEKUDPFXBLGHH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002811; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylpropanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935003.txt b/BAFG/MSBNK-BAFG-CSL26052935003.txt index 85ea0dfdb37..9021c0e3963 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935003.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935003.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)(C)C1=CC(=CC=C1)O CH$IUPAC: InChI=1S/C10H14O/c1-10(2,3)8-5-4-6-9(11)7-8/h4-7,11H,1-3H3 CH$LINK: CAS 585-34-2 CH$LINK: INCHIKEY CYEKUDPFXBLGHH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002811; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylpropanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935004.txt b/BAFG/MSBNK-BAFG-CSL26052935004.txt index 283751ff1f4..4c0a8659034 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935004.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935004.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)(C)C1=CC(=CC=C1)O CH$IUPAC: InChI=1S/C10H14O/c1-10(2,3)8-5-4-6-9(11)7-8/h4-7,11H,1-3H3 CH$LINK: CAS 585-34-2 CH$LINK: INCHIKEY CYEKUDPFXBLGHH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002811; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylpropanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935005.txt b/BAFG/MSBNK-BAFG-CSL26052935005.txt index 9dffc59cc23..c83251aa008 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935005.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935005.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)(C)C1=CC(=CC=C1)O CH$IUPAC: InChI=1S/C10H14O/c1-10(2,3)8-5-4-6-9(11)7-8/h4-7,11H,1-3H3 CH$LINK: CAS 585-34-2 CH$LINK: INCHIKEY CYEKUDPFXBLGHH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002811; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylpropanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935006.txt b/BAFG/MSBNK-BAFG-CSL26052935006.txt index cd7849c1052..ca7ce9eac2c 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935006.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935006.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)(C)C1=CC(=CC=C1)O CH$IUPAC: InChI=1S/C10H14O/c1-10(2,3)8-5-4-6-9(11)7-8/h4-7,11H,1-3H3 CH$LINK: CAS 585-34-2 CH$LINK: INCHIKEY CYEKUDPFXBLGHH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002811; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylpropanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935007.txt b/BAFG/MSBNK-BAFG-CSL26052935007.txt index 723de34c7e9..dea9074c69a 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935007.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935007.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)(C)C1=CC(=CC=C1)O CH$IUPAC: InChI=1S/C10H14O/c1-10(2,3)8-5-4-6-9(11)7-8/h4-7,11H,1-3H3 CH$LINK: CAS 585-34-2 CH$LINK: INCHIKEY CYEKUDPFXBLGHH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002811; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylpropanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935008.txt b/BAFG/MSBNK-BAFG-CSL26052935008.txt index 0fd87ee8a03..f7def8409f7 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935008.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935008.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)(C)C1=CC(=CC=C1)O CH$IUPAC: InChI=1S/C10H14O/c1-10(2,3)8-5-4-6-9(11)7-8/h4-7,11H,1-3H3 CH$LINK: CAS 585-34-2 CH$LINK: INCHIKEY CYEKUDPFXBLGHH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002811; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylpropanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935009.txt b/BAFG/MSBNK-BAFG-CSL26052935009.txt index 90a106d3872..cd03a69c8d0 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935009.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935009.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)(C)C1=CC(=CC=C1)O CH$IUPAC: InChI=1S/C10H14O/c1-10(2,3)8-5-4-6-9(11)7-8/h4-7,11H,1-3H3 CH$LINK: CAS 585-34-2 CH$LINK: INCHIKEY CYEKUDPFXBLGHH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002811; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylpropanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935010.txt b/BAFG/MSBNK-BAFG-CSL26052935010.txt index 45eded612b6..08ed3573ecf 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935010.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935010.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)(C)C1=CC(=CC=C1)O CH$IUPAC: InChI=1S/C10H14O/c1-10(2,3)8-5-4-6-9(11)7-8/h4-7,11H,1-3H3 CH$LINK: CAS 585-34-2 CH$LINK: INCHIKEY CYEKUDPFXBLGHH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002811; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylpropanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935011.txt b/BAFG/MSBNK-BAFG-CSL26052935011.txt index de72637eedd..02bad7307f5 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935011.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935011.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)(C)C1=CC(=CC=C1)O CH$IUPAC: InChI=1S/C10H14O/c1-10(2,3)8-5-4-6-9(11)7-8/h4-7,11H,1-3H3 CH$LINK: CAS 585-34-2 CH$LINK: INCHIKEY CYEKUDPFXBLGHH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002811; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylpropanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935012.txt b/BAFG/MSBNK-BAFG-CSL26052935012.txt index 7ddc6ac24e9..ee668d62a9f 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935012.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935012.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)(C)C1=CC(=CC=C1)O CH$IUPAC: InChI=1S/C10H14O/c1-10(2,3)8-5-4-6-9(11)7-8/h4-7,11H,1-3H3 CH$LINK: CAS 585-34-2 CH$LINK: INCHIKEY CYEKUDPFXBLGHH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002811; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylpropanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935013.txt b/BAFG/MSBNK-BAFG-CSL26052935013.txt index 6bf5f6f09c0..8f664a3c822 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935013.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935013.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)(C)C1=CC(=CC=C1)O CH$IUPAC: InChI=1S/C10H14O/c1-10(2,3)8-5-4-6-9(11)7-8/h4-7,11H,1-3H3 CH$LINK: CAS 585-34-2 CH$LINK: INCHIKEY CYEKUDPFXBLGHH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002811; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylpropanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935014.txt b/BAFG/MSBNK-BAFG-CSL26052935014.txt index 80dc889a7db..fede7eea232 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935014.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935014.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)(C)C1=CC(=CC=C1)O CH$IUPAC: InChI=1S/C10H14O/c1-10(2,3)8-5-4-6-9(11)7-8/h4-7,11H,1-3H3 CH$LINK: CAS 585-34-2 CH$LINK: INCHIKEY CYEKUDPFXBLGHH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002811; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylpropanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935015.txt b/BAFG/MSBNK-BAFG-CSL26052935015.txt index 3291aedbb0a..1b72b98f4eb 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935015.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935015.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)(C)C1=CC(=CC=C1)O CH$IUPAC: InChI=1S/C10H14O/c1-10(2,3)8-5-4-6-9(11)7-8/h4-7,11H,1-3H3 CH$LINK: CAS 585-34-2 CH$LINK: INCHIKEY CYEKUDPFXBLGHH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002811; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylpropanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935016.txt b/BAFG/MSBNK-BAFG-CSL26052935016.txt index 9c55c82589e..4cb66a3471a 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935016.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935016.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)(C)C1=CC(=CC=C1)O CH$IUPAC: InChI=1S/C10H14O/c1-10(2,3)8-5-4-6-9(11)7-8/h4-7,11H,1-3H3 CH$LINK: CAS 585-34-2 CH$LINK: INCHIKEY CYEKUDPFXBLGHH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002811; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylpropanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935017.txt b/BAFG/MSBNK-BAFG-CSL26052935017.txt index a1bf4919f82..5ac24192b6e 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935017.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935017.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)(C)C1=CC(=CC=C1)O CH$IUPAC: InChI=1S/C10H14O/c1-10(2,3)8-5-4-6-9(11)7-8/h4-7,11H,1-3H3 CH$LINK: CAS 585-34-2 CH$LINK: INCHIKEY CYEKUDPFXBLGHH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002811; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylpropanes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935018.txt b/BAFG/MSBNK-BAFG-CSL26052935018.txt index 364f6cdfc8e..fa12a613076 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935018.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935018.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)COC2=CC3=CC=CC=C3C=C2 CH$IUPAC: InChI=1S/C17H14O/c1-2-6-14(7-3-1)13-18-17-11-10-15-8-4-5-9-16(15)12-17/h1-12H,13H2 CH$LINK: CAS 613-62-7 CH$LINK: INCHIKEY WLTCCDHHWYAMCG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000023; Organic compounds; Benzenoids; Naphthalenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935019.txt b/BAFG/MSBNK-BAFG-CSL26052935019.txt index d34b7107a95..1877e0af7a9 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935019.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935019.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)COC2=CC3=CC=CC=C3C=C2 CH$IUPAC: InChI=1S/C17H14O/c1-2-6-14(7-3-1)13-18-17-11-10-15-8-4-5-9-16(15)12-17/h1-12H,13H2 CH$LINK: CAS 613-62-7 CH$LINK: INCHIKEY WLTCCDHHWYAMCG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000023; Organic compounds; Benzenoids; Naphthalenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935020.txt b/BAFG/MSBNK-BAFG-CSL26052935020.txt index af8038bc4a3..0a15ee781f0 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935020.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935020.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)COC2=CC3=CC=CC=C3C=C2 CH$IUPAC: InChI=1S/C17H14O/c1-2-6-14(7-3-1)13-18-17-11-10-15-8-4-5-9-16(15)12-17/h1-12H,13H2 CH$LINK: CAS 613-62-7 CH$LINK: INCHIKEY WLTCCDHHWYAMCG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000023; Organic compounds; Benzenoids; Naphthalenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935021.txt b/BAFG/MSBNK-BAFG-CSL26052935021.txt index b4479e8f987..5bf07c64650 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935021.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935021.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)COC2=CC3=CC=CC=C3C=C2 CH$IUPAC: InChI=1S/C17H14O/c1-2-6-14(7-3-1)13-18-17-11-10-15-8-4-5-9-16(15)12-17/h1-12H,13H2 CH$LINK: CAS 613-62-7 CH$LINK: INCHIKEY WLTCCDHHWYAMCG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000023; Organic compounds; Benzenoids; Naphthalenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935022.txt b/BAFG/MSBNK-BAFG-CSL26052935022.txt index 55902cda174..b35a22675ac 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935022.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935022.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)COC2=CC3=CC=CC=C3C=C2 CH$IUPAC: InChI=1S/C17H14O/c1-2-6-14(7-3-1)13-18-17-11-10-15-8-4-5-9-16(15)12-17/h1-12H,13H2 CH$LINK: CAS 613-62-7 CH$LINK: INCHIKEY WLTCCDHHWYAMCG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000023; Organic compounds; Benzenoids; Naphthalenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935023.txt b/BAFG/MSBNK-BAFG-CSL26052935023.txt index b0bd96d0009..19164c8a9d0 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935023.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935023.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)COC2=CC3=CC=CC=C3C=C2 CH$IUPAC: InChI=1S/C17H14O/c1-2-6-14(7-3-1)13-18-17-11-10-15-8-4-5-9-16(15)12-17/h1-12H,13H2 CH$LINK: CAS 613-62-7 CH$LINK: INCHIKEY WLTCCDHHWYAMCG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000023; Organic compounds; Benzenoids; Naphthalenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935024.txt b/BAFG/MSBNK-BAFG-CSL26052935024.txt index 402d25f81f6..270725f94d4 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935024.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935024.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)COC2=CC3=CC=CC=C3C=C2 CH$IUPAC: InChI=1S/C17H14O/c1-2-6-14(7-3-1)13-18-17-11-10-15-8-4-5-9-16(15)12-17/h1-12H,13H2 CH$LINK: CAS 613-62-7 CH$LINK: INCHIKEY WLTCCDHHWYAMCG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000023; Organic compounds; Benzenoids; Naphthalenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935025.txt b/BAFG/MSBNK-BAFG-CSL26052935025.txt index 0d4864d75b9..0e9ed041448 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935025.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935025.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)COC2=CC3=CC=CC=C3C=C2 CH$IUPAC: InChI=1S/C17H14O/c1-2-6-14(7-3-1)13-18-17-11-10-15-8-4-5-9-16(15)12-17/h1-12H,13H2 CH$LINK: CAS 613-62-7 CH$LINK: INCHIKEY WLTCCDHHWYAMCG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000023; Organic compounds; Benzenoids; Naphthalenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935026.txt b/BAFG/MSBNK-BAFG-CSL26052935026.txt index 8fb3a0a8a67..2f72984c0f5 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935026.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935026.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)COC2=CC3=CC=CC=C3C=C2 CH$IUPAC: InChI=1S/C17H14O/c1-2-6-14(7-3-1)13-18-17-11-10-15-8-4-5-9-16(15)12-17/h1-12H,13H2 CH$LINK: CAS 613-62-7 CH$LINK: INCHIKEY WLTCCDHHWYAMCG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000023; Organic compounds; Benzenoids; Naphthalenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935027.txt b/BAFG/MSBNK-BAFG-CSL26052935027.txt index 2b1ff7cb0b6..f60170a17b7 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935027.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935027.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)COC2=CC3=CC=CC=C3C=C2 CH$IUPAC: InChI=1S/C17H14O/c1-2-6-14(7-3-1)13-18-17-11-10-15-8-4-5-9-16(15)12-17/h1-12H,13H2 CH$LINK: CAS 613-62-7 CH$LINK: INCHIKEY WLTCCDHHWYAMCG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000023; Organic compounds; Benzenoids; Naphthalenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935028.txt b/BAFG/MSBNK-BAFG-CSL26052935028.txt index 0b2a471ed94..967627f35f1 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935028.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935028.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)COC2=CC3=CC=CC=C3C=C2 CH$IUPAC: InChI=1S/C17H14O/c1-2-6-14(7-3-1)13-18-17-11-10-15-8-4-5-9-16(15)12-17/h1-12H,13H2 CH$LINK: CAS 613-62-7 CH$LINK: INCHIKEY WLTCCDHHWYAMCG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000023; Organic compounds; Benzenoids; Naphthalenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935029.txt b/BAFG/MSBNK-BAFG-CSL26052935029.txt index a6b4daa15b2..d17fc79e4fb 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935029.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935029.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)COC2=CC3=CC=CC=C3C=C2 CH$IUPAC: InChI=1S/C17H14O/c1-2-6-14(7-3-1)13-18-17-11-10-15-8-4-5-9-16(15)12-17/h1-12H,13H2 CH$LINK: CAS 613-62-7 CH$LINK: INCHIKEY WLTCCDHHWYAMCG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000023; Organic compounds; Benzenoids; Naphthalenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935030.txt b/BAFG/MSBNK-BAFG-CSL26052935030.txt index 41d932a8db4..2d591bef9c5 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935030.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935030.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)COC2=CC3=CC=CC=C3C=C2 CH$IUPAC: InChI=1S/C17H14O/c1-2-6-14(7-3-1)13-18-17-11-10-15-8-4-5-9-16(15)12-17/h1-12H,13H2 CH$LINK: CAS 613-62-7 CH$LINK: INCHIKEY WLTCCDHHWYAMCG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000023; Organic compounds; Benzenoids; Naphthalenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935031.txt b/BAFG/MSBNK-BAFG-CSL26052935031.txt index 874f09fad4d..fb528bc2221 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935031.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935031.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)COC2=CC3=CC=CC=C3C=C2 CH$IUPAC: InChI=1S/C17H14O/c1-2-6-14(7-3-1)13-18-17-11-10-15-8-4-5-9-16(15)12-17/h1-12H,13H2 CH$LINK: CAS 613-62-7 CH$LINK: INCHIKEY WLTCCDHHWYAMCG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000023; Organic compounds; Benzenoids; Naphthalenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935032.txt b/BAFG/MSBNK-BAFG-CSL26052935032.txt index 4a0e39df193..48d5bc86c27 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935032.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935032.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)COC2=CC3=CC=CC=C3C=C2 CH$IUPAC: InChI=1S/C17H14O/c1-2-6-14(7-3-1)13-18-17-11-10-15-8-4-5-9-16(15)12-17/h1-12H,13H2 CH$LINK: CAS 613-62-7 CH$LINK: INCHIKEY WLTCCDHHWYAMCG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000023; Organic compounds; Benzenoids; Naphthalenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935033.txt b/BAFG/MSBNK-BAFG-CSL26052935033.txt index 9a269ad0011..3575e907ee3 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935033.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935033.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)COC2=CC3=CC=CC=C3C=C2 CH$IUPAC: InChI=1S/C17H14O/c1-2-6-14(7-3-1)13-18-17-11-10-15-8-4-5-9-16(15)12-17/h1-12H,13H2 CH$LINK: CAS 613-62-7 CH$LINK: INCHIKEY WLTCCDHHWYAMCG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000023; Organic compounds; Benzenoids; Naphthalenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935034.txt b/BAFG/MSBNK-BAFG-CSL26052935034.txt index 4fc4a30cd60..7c0fcc85767 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935034.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935034.txt @@ -14,6 +14,7 @@ CH$SMILES: CCN(CC)C1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)N(CC)CC CH$IUPAC: InChI=1S/C21H28N2O/c1-5-22(6-2)19-13-9-17(10-14-19)21(24)18-11-15-20(16-12-18)23(7-3)8-4/h9-16H,5-8H2,1-4H3 CH$LINK: CAS 90-93-7 CH$LINK: INCHIKEY VYHBFRJRBHMIQZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935035.txt b/BAFG/MSBNK-BAFG-CSL26052935035.txt index 2fee1e34661..41b945ab810 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935035.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935035.txt @@ -14,6 +14,7 @@ CH$SMILES: CCN(CC)C1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)N(CC)CC CH$IUPAC: InChI=1S/C21H28N2O/c1-5-22(6-2)19-13-9-17(10-14-19)21(24)18-11-15-20(16-12-18)23(7-3)8-4/h9-16H,5-8H2,1-4H3 CH$LINK: CAS 90-93-7 CH$LINK: INCHIKEY VYHBFRJRBHMIQZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935036.txt b/BAFG/MSBNK-BAFG-CSL26052935036.txt index bb361901f85..d5730939519 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935036.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935036.txt @@ -14,6 +14,7 @@ CH$SMILES: CCN(CC)C1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)N(CC)CC CH$IUPAC: InChI=1S/C21H28N2O/c1-5-22(6-2)19-13-9-17(10-14-19)21(24)18-11-15-20(16-12-18)23(7-3)8-4/h9-16H,5-8H2,1-4H3 CH$LINK: CAS 90-93-7 CH$LINK: INCHIKEY VYHBFRJRBHMIQZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935037.txt b/BAFG/MSBNK-BAFG-CSL26052935037.txt index 16552aa584a..ba0e0f0663a 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935037.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935037.txt @@ -14,6 +14,7 @@ CH$SMILES: CCN(CC)C1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)N(CC)CC CH$IUPAC: InChI=1S/C21H28N2O/c1-5-22(6-2)19-13-9-17(10-14-19)21(24)18-11-15-20(16-12-18)23(7-3)8-4/h9-16H,5-8H2,1-4H3 CH$LINK: CAS 90-93-7 CH$LINK: INCHIKEY VYHBFRJRBHMIQZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935038.txt b/BAFG/MSBNK-BAFG-CSL26052935038.txt index 57e4c2afd0e..52054fb58f9 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935038.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935038.txt @@ -14,6 +14,7 @@ CH$SMILES: CCN(CC)C1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)N(CC)CC CH$IUPAC: InChI=1S/C21H28N2O/c1-5-22(6-2)19-13-9-17(10-14-19)21(24)18-11-15-20(16-12-18)23(7-3)8-4/h9-16H,5-8H2,1-4H3 CH$LINK: CAS 90-93-7 CH$LINK: INCHIKEY VYHBFRJRBHMIQZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935039.txt b/BAFG/MSBNK-BAFG-CSL26052935039.txt index 455d5be8baa..ba629cfc88f 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935039.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935039.txt @@ -14,6 +14,7 @@ CH$SMILES: CCN(CC)C1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)N(CC)CC CH$IUPAC: InChI=1S/C21H28N2O/c1-5-22(6-2)19-13-9-17(10-14-19)21(24)18-11-15-20(16-12-18)23(7-3)8-4/h9-16H,5-8H2,1-4H3 CH$LINK: CAS 90-93-7 CH$LINK: INCHIKEY VYHBFRJRBHMIQZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935040.txt b/BAFG/MSBNK-BAFG-CSL26052935040.txt index 399d5534a4c..e81e83c4585 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935040.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935040.txt @@ -14,6 +14,7 @@ CH$SMILES: CCN(CC)C1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)N(CC)CC CH$IUPAC: InChI=1S/C21H28N2O/c1-5-22(6-2)19-13-9-17(10-14-19)21(24)18-11-15-20(16-12-18)23(7-3)8-4/h9-16H,5-8H2,1-4H3 CH$LINK: CAS 90-93-7 CH$LINK: INCHIKEY VYHBFRJRBHMIQZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935041.txt b/BAFG/MSBNK-BAFG-CSL26052935041.txt index 1a2a7bc53f1..83e3f20a43f 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935041.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935041.txt @@ -14,6 +14,7 @@ CH$SMILES: CCN(CC)C1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)N(CC)CC CH$IUPAC: InChI=1S/C21H28N2O/c1-5-22(6-2)19-13-9-17(10-14-19)21(24)18-11-15-20(16-12-18)23(7-3)8-4/h9-16H,5-8H2,1-4H3 CH$LINK: CAS 90-93-7 CH$LINK: INCHIKEY VYHBFRJRBHMIQZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935042.txt b/BAFG/MSBNK-BAFG-CSL26052935042.txt index 6ba9cff5303..7689c8e46af 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935042.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935042.txt @@ -14,6 +14,7 @@ CH$SMILES: CCN(CC)C1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)N(CC)CC CH$IUPAC: InChI=1S/C21H28N2O/c1-5-22(6-2)19-13-9-17(10-14-19)21(24)18-11-15-20(16-12-18)23(7-3)8-4/h9-16H,5-8H2,1-4H3 CH$LINK: CAS 90-93-7 CH$LINK: INCHIKEY VYHBFRJRBHMIQZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935043.txt b/BAFG/MSBNK-BAFG-CSL26052935043.txt index 6a2455ffb40..e771d30d3ea 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935043.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935043.txt @@ -14,6 +14,7 @@ CH$SMILES: CCN(CC)C1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)N(CC)CC CH$IUPAC: InChI=1S/C21H28N2O/c1-5-22(6-2)19-13-9-17(10-14-19)21(24)18-11-15-20(16-12-18)23(7-3)8-4/h9-16H,5-8H2,1-4H3 CH$LINK: CAS 90-93-7 CH$LINK: INCHIKEY VYHBFRJRBHMIQZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935044.txt b/BAFG/MSBNK-BAFG-CSL26052935044.txt index 78b43a02e1e..b561f20c5c3 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935044.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935044.txt @@ -14,6 +14,7 @@ CH$SMILES: CCN(CC)C1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)N(CC)CC CH$IUPAC: InChI=1S/C21H28N2O/c1-5-22(6-2)19-13-9-17(10-14-19)21(24)18-11-15-20(16-12-18)23(7-3)8-4/h9-16H,5-8H2,1-4H3 CH$LINK: CAS 90-93-7 CH$LINK: INCHIKEY VYHBFRJRBHMIQZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935045.txt b/BAFG/MSBNK-BAFG-CSL26052935045.txt index 4710784628c..178e063e334 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935045.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935045.txt @@ -14,6 +14,7 @@ CH$SMILES: CCN(CC)C1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)N(CC)CC CH$IUPAC: InChI=1S/C21H28N2O/c1-5-22(6-2)19-13-9-17(10-14-19)21(24)18-11-15-20(16-12-18)23(7-3)8-4/h9-16H,5-8H2,1-4H3 CH$LINK: CAS 90-93-7 CH$LINK: INCHIKEY VYHBFRJRBHMIQZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935046.txt b/BAFG/MSBNK-BAFG-CSL26052935046.txt index 20d9802416e..9ec039811bb 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935046.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935046.txt @@ -14,6 +14,7 @@ CH$SMILES: CCN(CC)C1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)N(CC)CC CH$IUPAC: InChI=1S/C21H28N2O/c1-5-22(6-2)19-13-9-17(10-14-19)21(24)18-11-15-20(16-12-18)23(7-3)8-4/h9-16H,5-8H2,1-4H3 CH$LINK: CAS 90-93-7 CH$LINK: INCHIKEY VYHBFRJRBHMIQZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935047.txt b/BAFG/MSBNK-BAFG-CSL26052935047.txt index ea4ad0d3165..7a83e9ece65 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935047.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935047.txt @@ -14,6 +14,7 @@ CH$SMILES: CCN(CC)C1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)N(CC)CC CH$IUPAC: InChI=1S/C21H28N2O/c1-5-22(6-2)19-13-9-17(10-14-19)21(24)18-11-15-20(16-12-18)23(7-3)8-4/h9-16H,5-8H2,1-4H3 CH$LINK: CAS 90-93-7 CH$LINK: INCHIKEY VYHBFRJRBHMIQZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935048.txt b/BAFG/MSBNK-BAFG-CSL26052935048.txt index 4918f5969cf..434b47d8fa2 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935048.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935048.txt @@ -14,6 +14,7 @@ CH$SMILES: CCN(CC)C1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)N(CC)CC CH$IUPAC: InChI=1S/C21H28N2O/c1-5-22(6-2)19-13-9-17(10-14-19)21(24)18-11-15-20(16-12-18)23(7-3)8-4/h9-16H,5-8H2,1-4H3 CH$LINK: CAS 90-93-7 CH$LINK: INCHIKEY VYHBFRJRBHMIQZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935049.txt b/BAFG/MSBNK-BAFG-CSL26052935049.txt index 0f7cee5ac25..aad42c93058 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935049.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935049.txt @@ -14,6 +14,7 @@ CH$SMILES: CCN(CC)C1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)N(CC)CC CH$IUPAC: InChI=1S/C21H28N2O/c1-5-22(6-2)19-13-9-17(10-14-19)21(24)18-11-15-20(16-12-18)23(7-3)8-4/h9-16H,5-8H2,1-4H3 CH$LINK: CAS 90-93-7 CH$LINK: INCHIKEY VYHBFRJRBHMIQZ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935050.txt b/BAFG/MSBNK-BAFG-CSL26052935050.txt index 37a3742bd3e..979a084880f 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935050.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935050.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)C1=CC2=C(C=C1)SC3=CC=CC=C3C2=O CH$IUPAC: InChI=1S/C16H14OS/c1-10(2)11-7-8-15-13(9-11)16(17)12-5-3-4-6-14(12)18-15/h3-10H,1-2H3 CH$LINK: CAS 5495-84-1 CH$LINK: INCHIKEY KTALPKYXQZGAEG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002499; Organic compounds; Organoheterocyclic compounds; Thiochromenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935051.txt b/BAFG/MSBNK-BAFG-CSL26052935051.txt index a7fb13b7864..b242e94fb11 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935051.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935051.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)C1=CC2=C(C=C1)SC3=CC=CC=C3C2=O CH$IUPAC: InChI=1S/C16H14OS/c1-10(2)11-7-8-15-13(9-11)16(17)12-5-3-4-6-14(12)18-15/h3-10H,1-2H3 CH$LINK: CAS 5495-84-1 CH$LINK: INCHIKEY KTALPKYXQZGAEG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002499; Organic compounds; Organoheterocyclic compounds; Thiochromenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935052.txt b/BAFG/MSBNK-BAFG-CSL26052935052.txt index 5a42faa25d2..42db4fe9a4c 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935052.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935052.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)C1=CC2=C(C=C1)SC3=CC=CC=C3C2=O CH$IUPAC: InChI=1S/C16H14OS/c1-10(2)11-7-8-15-13(9-11)16(17)12-5-3-4-6-14(12)18-15/h3-10H,1-2H3 CH$LINK: CAS 5495-84-1 CH$LINK: INCHIKEY KTALPKYXQZGAEG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002499; Organic compounds; Organoheterocyclic compounds; Thiochromenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935053.txt b/BAFG/MSBNK-BAFG-CSL26052935053.txt index 478a7c3d01f..a92c033b75e 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935053.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935053.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)C1=CC2=C(C=C1)SC3=CC=CC=C3C2=O CH$IUPAC: InChI=1S/C16H14OS/c1-10(2)11-7-8-15-13(9-11)16(17)12-5-3-4-6-14(12)18-15/h3-10H,1-2H3 CH$LINK: CAS 5495-84-1 CH$LINK: INCHIKEY KTALPKYXQZGAEG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002499; Organic compounds; Organoheterocyclic compounds; Thiochromenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935054.txt b/BAFG/MSBNK-BAFG-CSL26052935054.txt index a6c47144fb5..74717cc0898 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935054.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935054.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)C1=CC2=C(C=C1)SC3=CC=CC=C3C2=O CH$IUPAC: InChI=1S/C16H14OS/c1-10(2)11-7-8-15-13(9-11)16(17)12-5-3-4-6-14(12)18-15/h3-10H,1-2H3 CH$LINK: CAS 5495-84-1 CH$LINK: INCHIKEY KTALPKYXQZGAEG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002499; Organic compounds; Organoheterocyclic compounds; Thiochromenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935055.txt b/BAFG/MSBNK-BAFG-CSL26052935055.txt index 21d16438d9f..9d71ce2491c 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935055.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935055.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)C1=CC2=C(C=C1)SC3=CC=CC=C3C2=O CH$IUPAC: InChI=1S/C16H14OS/c1-10(2)11-7-8-15-13(9-11)16(17)12-5-3-4-6-14(12)18-15/h3-10H,1-2H3 CH$LINK: CAS 5495-84-1 CH$LINK: INCHIKEY KTALPKYXQZGAEG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002499; Organic compounds; Organoheterocyclic compounds; Thiochromenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935056.txt b/BAFG/MSBNK-BAFG-CSL26052935056.txt index d42f9020540..859d6af19f4 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935056.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935056.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)C1=CC2=C(C=C1)SC3=CC=CC=C3C2=O CH$IUPAC: InChI=1S/C16H14OS/c1-10(2)11-7-8-15-13(9-11)16(17)12-5-3-4-6-14(12)18-15/h3-10H,1-2H3 CH$LINK: CAS 5495-84-1 CH$LINK: INCHIKEY KTALPKYXQZGAEG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002499; Organic compounds; Organoheterocyclic compounds; Thiochromenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935057.txt b/BAFG/MSBNK-BAFG-CSL26052935057.txt index 310da8dddf5..602def18e3f 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935057.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935057.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)C1=CC2=C(C=C1)SC3=CC=CC=C3C2=O CH$IUPAC: InChI=1S/C16H14OS/c1-10(2)11-7-8-15-13(9-11)16(17)12-5-3-4-6-14(12)18-15/h3-10H,1-2H3 CH$LINK: CAS 5495-84-1 CH$LINK: INCHIKEY KTALPKYXQZGAEG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002499; Organic compounds; Organoheterocyclic compounds; Thiochromenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935058.txt b/BAFG/MSBNK-BAFG-CSL26052935058.txt index 86eeeab7609..bcec92e3a40 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935058.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935058.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)C1=CC2=C(C=C1)SC3=CC=CC=C3C2=O CH$IUPAC: InChI=1S/C16H14OS/c1-10(2)11-7-8-15-13(9-11)16(17)12-5-3-4-6-14(12)18-15/h3-10H,1-2H3 CH$LINK: CAS 5495-84-1 CH$LINK: INCHIKEY KTALPKYXQZGAEG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002499; Organic compounds; Organoheterocyclic compounds; Thiochromenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935059.txt b/BAFG/MSBNK-BAFG-CSL26052935059.txt index fa1813e290b..71821dd1d14 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935059.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935059.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)C1=CC2=C(C=C1)SC3=CC=CC=C3C2=O CH$IUPAC: InChI=1S/C16H14OS/c1-10(2)11-7-8-15-13(9-11)16(17)12-5-3-4-6-14(12)18-15/h3-10H,1-2H3 CH$LINK: CAS 5495-84-1 CH$LINK: INCHIKEY KTALPKYXQZGAEG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002499; Organic compounds; Organoheterocyclic compounds; Thiochromenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935060.txt b/BAFG/MSBNK-BAFG-CSL26052935060.txt index 78ab96195c6..2ce9e797a45 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935060.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935060.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)C1=CC2=C(C=C1)SC3=CC=CC=C3C2=O CH$IUPAC: InChI=1S/C16H14OS/c1-10(2)11-7-8-15-13(9-11)16(17)12-5-3-4-6-14(12)18-15/h3-10H,1-2H3 CH$LINK: CAS 5495-84-1 CH$LINK: INCHIKEY KTALPKYXQZGAEG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002499; Organic compounds; Organoheterocyclic compounds; Thiochromenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935061.txt b/BAFG/MSBNK-BAFG-CSL26052935061.txt index f44b697677b..d1c5171e638 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935061.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935061.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)C1=CC2=C(C=C1)SC3=CC=CC=C3C2=O CH$IUPAC: InChI=1S/C16H14OS/c1-10(2)11-7-8-15-13(9-11)16(17)12-5-3-4-6-14(12)18-15/h3-10H,1-2H3 CH$LINK: CAS 5495-84-1 CH$LINK: INCHIKEY KTALPKYXQZGAEG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002499; Organic compounds; Organoheterocyclic compounds; Thiochromenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935062.txt b/BAFG/MSBNK-BAFG-CSL26052935062.txt index 9592d7609f8..69eaa2fa358 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935062.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935062.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)C1=CC2=C(C=C1)SC3=CC=CC=C3C2=O CH$IUPAC: InChI=1S/C16H14OS/c1-10(2)11-7-8-15-13(9-11)16(17)12-5-3-4-6-14(12)18-15/h3-10H,1-2H3 CH$LINK: CAS 5495-84-1 CH$LINK: INCHIKEY KTALPKYXQZGAEG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002499; Organic compounds; Organoheterocyclic compounds; Thiochromenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935063.txt b/BAFG/MSBNK-BAFG-CSL26052935063.txt index 5b6bc0613ab..78516333c9c 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935063.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935063.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)C1=CC2=C(C=C1)SC3=CC=CC=C3C2=O CH$IUPAC: InChI=1S/C16H14OS/c1-10(2)11-7-8-15-13(9-11)16(17)12-5-3-4-6-14(12)18-15/h3-10H,1-2H3 CH$LINK: CAS 5495-84-1 CH$LINK: INCHIKEY KTALPKYXQZGAEG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002499; Organic compounds; Organoheterocyclic compounds; Thiochromenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935064.txt b/BAFG/MSBNK-BAFG-CSL26052935064.txt index 9ffded6efd4..2118b813dc3 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935064.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935064.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)C1=CC2=C(C=C1)SC3=CC=CC=C3C2=O CH$IUPAC: InChI=1S/C16H14OS/c1-10(2)11-7-8-15-13(9-11)16(17)12-5-3-4-6-14(12)18-15/h3-10H,1-2H3 CH$LINK: CAS 5495-84-1 CH$LINK: INCHIKEY KTALPKYXQZGAEG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002499; Organic compounds; Organoheterocyclic compounds; Thiochromenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935065.txt b/BAFG/MSBNK-BAFG-CSL26052935065.txt index eb0543e39d0..76e3d9b1240 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935065.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935065.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)C1=CC2=C(C=C1)SC3=CC=CC=C3C2=O CH$IUPAC: InChI=1S/C16H14OS/c1-10(2)11-7-8-15-13(9-11)16(17)12-5-3-4-6-14(12)18-15/h3-10H,1-2H3 CH$LINK: CAS 5495-84-1 CH$LINK: INCHIKEY KTALPKYXQZGAEG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002499; Organic compounds; Organoheterocyclic compounds; Thiochromenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935066.txt b/BAFG/MSBNK-BAFG-CSL26052935066.txt index 1780501a9a8..8068541c47a 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935066.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935066.txt @@ -14,6 +14,7 @@ CH$SMILES: CN(CCO)CCO CH$IUPAC: InChI=1S/C5H13NO2/c1-6(2-4-7)3-5-8/h7-8H,2-5H2,1H3 CH$LINK: CAS 105-59-9 CH$LINK: INCHIKEY CRVGTESFCCXCTH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935067.txt b/BAFG/MSBNK-BAFG-CSL26052935067.txt index 993d98eb43c..2d2f1285019 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935067.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935067.txt @@ -14,6 +14,7 @@ CH$SMILES: CN(CCO)CCO CH$IUPAC: InChI=1S/C5H13NO2/c1-6(2-4-7)3-5-8/h7-8H,2-5H2,1H3 CH$LINK: CAS 105-59-9 CH$LINK: INCHIKEY CRVGTESFCCXCTH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935068.txt b/BAFG/MSBNK-BAFG-CSL26052935068.txt index 5435edbb9ee..eb08863e9eb 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935068.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935068.txt @@ -14,6 +14,7 @@ CH$SMILES: CN(CCO)CCO CH$IUPAC: InChI=1S/C5H13NO2/c1-6(2-4-7)3-5-8/h7-8H,2-5H2,1H3 CH$LINK: CAS 105-59-9 CH$LINK: INCHIKEY CRVGTESFCCXCTH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935069.txt b/BAFG/MSBNK-BAFG-CSL26052935069.txt index e6466a61424..60fb6da2ac3 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935069.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935069.txt @@ -14,6 +14,7 @@ CH$SMILES: CN(CCO)CCO CH$IUPAC: InChI=1S/C5H13NO2/c1-6(2-4-7)3-5-8/h7-8H,2-5H2,1H3 CH$LINK: CAS 105-59-9 CH$LINK: INCHIKEY CRVGTESFCCXCTH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935070.txt b/BAFG/MSBNK-BAFG-CSL26052935070.txt index d06b1881bdb..81572b24e24 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935070.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935070.txt @@ -14,6 +14,7 @@ CH$SMILES: CN(CCO)CCO CH$IUPAC: InChI=1S/C5H13NO2/c1-6(2-4-7)3-5-8/h7-8H,2-5H2,1H3 CH$LINK: CAS 105-59-9 CH$LINK: INCHIKEY CRVGTESFCCXCTH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935071.txt b/BAFG/MSBNK-BAFG-CSL26052935071.txt index 919730bd17b..07983244151 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935071.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935071.txt @@ -14,6 +14,7 @@ CH$SMILES: CN(CCO)CCO CH$IUPAC: InChI=1S/C5H13NO2/c1-6(2-4-7)3-5-8/h7-8H,2-5H2,1H3 CH$LINK: CAS 105-59-9 CH$LINK: INCHIKEY CRVGTESFCCXCTH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935072.txt b/BAFG/MSBNK-BAFG-CSL26052935072.txt index 3ed05d7255b..82ec1647b5b 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935072.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935072.txt @@ -14,6 +14,7 @@ CH$SMILES: CN(CCO)CCO CH$IUPAC: InChI=1S/C5H13NO2/c1-6(2-4-7)3-5-8/h7-8H,2-5H2,1H3 CH$LINK: CAS 105-59-9 CH$LINK: INCHIKEY CRVGTESFCCXCTH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935073.txt b/BAFG/MSBNK-BAFG-CSL26052935073.txt index 67fe9932fb2..020b4d0ae21 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935073.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935073.txt @@ -14,6 +14,7 @@ CH$SMILES: CN(CCO)CCO CH$IUPAC: InChI=1S/C5H13NO2/c1-6(2-4-7)3-5-8/h7-8H,2-5H2,1H3 CH$LINK: CAS 105-59-9 CH$LINK: INCHIKEY CRVGTESFCCXCTH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935074.txt b/BAFG/MSBNK-BAFG-CSL26052935074.txt index c08fa5f5700..17367bbde49 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935074.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935074.txt @@ -14,6 +14,7 @@ CH$SMILES: CN(CCO)CCO CH$IUPAC: InChI=1S/C5H13NO2/c1-6(2-4-7)3-5-8/h7-8H,2-5H2,1H3 CH$LINK: CAS 105-59-9 CH$LINK: INCHIKEY CRVGTESFCCXCTH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935075.txt b/BAFG/MSBNK-BAFG-CSL26052935075.txt index 1743e89d030..5868dc14729 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935075.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935075.txt @@ -14,6 +14,7 @@ CH$SMILES: CN(CCO)CCO CH$IUPAC: InChI=1S/C5H13NO2/c1-6(2-4-7)3-5-8/h7-8H,2-5H2,1H3 CH$LINK: CAS 105-59-9 CH$LINK: INCHIKEY CRVGTESFCCXCTH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935076.txt b/BAFG/MSBNK-BAFG-CSL26052935076.txt index 232eb297dce..87df2c8e4c8 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935076.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935076.txt @@ -14,6 +14,7 @@ CH$SMILES: CN(CCO)CCO CH$IUPAC: InChI=1S/C5H13NO2/c1-6(2-4-7)3-5-8/h7-8H,2-5H2,1H3 CH$LINK: CAS 105-59-9 CH$LINK: INCHIKEY CRVGTESFCCXCTH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935077.txt b/BAFG/MSBNK-BAFG-CSL26052935077.txt index d99e90706b4..4059c96ee57 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935077.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935077.txt @@ -14,6 +14,7 @@ CH$SMILES: CN(CCO)CCO CH$IUPAC: InChI=1S/C5H13NO2/c1-6(2-4-7)3-5-8/h7-8H,2-5H2,1H3 CH$LINK: CAS 105-59-9 CH$LINK: INCHIKEY CRVGTESFCCXCTH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935078.txt b/BAFG/MSBNK-BAFG-CSL26052935078.txt index 3be0c66853f..9d4bf1ae89f 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935078.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935078.txt @@ -14,6 +14,7 @@ CH$SMILES: CN(CCO)CCO CH$IUPAC: InChI=1S/C5H13NO2/c1-6(2-4-7)3-5-8/h7-8H,2-5H2,1H3 CH$LINK: CAS 105-59-9 CH$LINK: INCHIKEY CRVGTESFCCXCTH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935079.txt b/BAFG/MSBNK-BAFG-CSL26052935079.txt index 531ccffa67b..f79aeeccba3 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935079.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935079.txt @@ -14,6 +14,7 @@ CH$SMILES: CN(CCO)CCO CH$IUPAC: InChI=1S/C5H13NO2/c1-6(2-4-7)3-5-8/h7-8H,2-5H2,1H3 CH$LINK: CAS 105-59-9 CH$LINK: INCHIKEY CRVGTESFCCXCTH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935080.txt b/BAFG/MSBNK-BAFG-CSL26052935080.txt index 8f45c3e3a9b..d0d74acd662 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935080.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935080.txt @@ -14,6 +14,7 @@ CH$SMILES: C(CNCCN)N CH$IUPAC: InChI=1S/C4H13N3/c5-1-3-7-4-2-6/h7H,1-6H2 CH$LINK: CAS 111-40-0 CH$LINK: INCHIKEY RPNUMPOLZDHAAY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935081.txt b/BAFG/MSBNK-BAFG-CSL26052935081.txt index 33fff9e6cbb..31e11a6b750 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935081.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935081.txt @@ -14,6 +14,7 @@ CH$SMILES: C(CNCCN)N CH$IUPAC: InChI=1S/C4H13N3/c5-1-3-7-4-2-6/h7H,1-6H2 CH$LINK: CAS 111-40-0 CH$LINK: INCHIKEY RPNUMPOLZDHAAY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935082.txt b/BAFG/MSBNK-BAFG-CSL26052935082.txt index 5a9aba4a1a2..a2fdf1ced03 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935082.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935082.txt @@ -14,6 +14,7 @@ CH$SMILES: C(CNCCN)N CH$IUPAC: InChI=1S/C4H13N3/c5-1-3-7-4-2-6/h7H,1-6H2 CH$LINK: CAS 111-40-0 CH$LINK: INCHIKEY RPNUMPOLZDHAAY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935083.txt b/BAFG/MSBNK-BAFG-CSL26052935083.txt index 98728422e47..03c9130ba15 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935083.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935083.txt @@ -14,6 +14,7 @@ CH$SMILES: C(CNCCN)N CH$IUPAC: InChI=1S/C4H13N3/c5-1-3-7-4-2-6/h7H,1-6H2 CH$LINK: CAS 111-40-0 CH$LINK: INCHIKEY RPNUMPOLZDHAAY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935084.txt b/BAFG/MSBNK-BAFG-CSL26052935084.txt index 21dc34c3942..07d0721a004 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935084.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935084.txt @@ -14,6 +14,7 @@ CH$SMILES: C(CNCCN)N CH$IUPAC: InChI=1S/C4H13N3/c5-1-3-7-4-2-6/h7H,1-6H2 CH$LINK: CAS 111-40-0 CH$LINK: INCHIKEY RPNUMPOLZDHAAY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935085.txt b/BAFG/MSBNK-BAFG-CSL26052935085.txt index 405713b8c07..23c166b409f 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935085.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935085.txt @@ -14,6 +14,7 @@ CH$SMILES: C(CNCCN)N CH$IUPAC: InChI=1S/C4H13N3/c5-1-3-7-4-2-6/h7H,1-6H2 CH$LINK: CAS 111-40-0 CH$LINK: INCHIKEY RPNUMPOLZDHAAY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935086.txt b/BAFG/MSBNK-BAFG-CSL26052935086.txt index a695c24a38b..837d00128ca 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935086.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935086.txt @@ -14,6 +14,7 @@ CH$SMILES: C(CNCCN)N CH$IUPAC: InChI=1S/C4H13N3/c5-1-3-7-4-2-6/h7H,1-6H2 CH$LINK: CAS 111-40-0 CH$LINK: INCHIKEY RPNUMPOLZDHAAY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935087.txt b/BAFG/MSBNK-BAFG-CSL26052935087.txt index 8e8e1082925..03c1379ffba 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935087.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935087.txt @@ -14,6 +14,7 @@ CH$SMILES: C(CNCCN)N CH$IUPAC: InChI=1S/C4H13N3/c5-1-3-7-4-2-6/h7H,1-6H2 CH$LINK: CAS 111-40-0 CH$LINK: INCHIKEY RPNUMPOLZDHAAY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935088.txt b/BAFG/MSBNK-BAFG-CSL26052935088.txt index 4f7377f48cc..9fb7facae9e 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935088.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935088.txt @@ -14,6 +14,7 @@ CH$SMILES: C(CNCCN)N CH$IUPAC: InChI=1S/C4H13N3/c5-1-3-7-4-2-6/h7H,1-6H2 CH$LINK: CAS 111-40-0 CH$LINK: INCHIKEY RPNUMPOLZDHAAY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935089.txt b/BAFG/MSBNK-BAFG-CSL26052935089.txt index 07d67d2b317..557bd8e1a6d 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935089.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935089.txt @@ -14,6 +14,7 @@ CH$SMILES: C(CNCCN)N CH$IUPAC: InChI=1S/C4H13N3/c5-1-3-7-4-2-6/h7H,1-6H2 CH$LINK: CAS 111-40-0 CH$LINK: INCHIKEY RPNUMPOLZDHAAY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935090.txt b/BAFG/MSBNK-BAFG-CSL26052935090.txt index 7505a4be814..3f84bd8446b 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935090.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935090.txt @@ -14,6 +14,7 @@ CH$SMILES: C(CNCCN)N CH$IUPAC: InChI=1S/C4H13N3/c5-1-3-7-4-2-6/h7H,1-6H2 CH$LINK: CAS 111-40-0 CH$LINK: INCHIKEY RPNUMPOLZDHAAY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935091.txt b/BAFG/MSBNK-BAFG-CSL26052935091.txt index 1f39cbf5e14..ebcb20be74f 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935091.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935091.txt @@ -14,6 +14,7 @@ CH$SMILES: C(CNCCNCCNCCN)N CH$IUPAC: InChI=1S/C8H23N5/c9-1-3-11-5-7-13-8-6-12-4-2-10/h11-13H,1-10H2 CH$LINK: CAS 112-57-2 CH$LINK: INCHIKEY FAGUFWYHJQFNRV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935092.txt b/BAFG/MSBNK-BAFG-CSL26052935092.txt index 0682c1360df..8a489913912 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935092.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935092.txt @@ -14,6 +14,7 @@ CH$SMILES: C(CNCCNCCNCCN)N CH$IUPAC: InChI=1S/C8H23N5/c9-1-3-11-5-7-13-8-6-12-4-2-10/h11-13H,1-10H2 CH$LINK: CAS 112-57-2 CH$LINK: INCHIKEY FAGUFWYHJQFNRV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935093.txt b/BAFG/MSBNK-BAFG-CSL26052935093.txt index 8d48724a5c0..fd40386316b 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935093.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935093.txt @@ -14,6 +14,7 @@ CH$SMILES: C(CNCCNCCNCCN)N CH$IUPAC: InChI=1S/C8H23N5/c9-1-3-11-5-7-13-8-6-12-4-2-10/h11-13H,1-10H2 CH$LINK: CAS 112-57-2 CH$LINK: INCHIKEY FAGUFWYHJQFNRV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935094.txt b/BAFG/MSBNK-BAFG-CSL26052935094.txt index 038542fe264..cbd45295a16 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935094.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935094.txt @@ -14,6 +14,7 @@ CH$SMILES: C(CNCCNCCNCCN)N CH$IUPAC: InChI=1S/C8H23N5/c9-1-3-11-5-7-13-8-6-12-4-2-10/h11-13H,1-10H2 CH$LINK: CAS 112-57-2 CH$LINK: INCHIKEY FAGUFWYHJQFNRV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935095.txt b/BAFG/MSBNK-BAFG-CSL26052935095.txt index 4b504ad76f3..1930435141f 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935095.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935095.txt @@ -14,6 +14,7 @@ CH$SMILES: C(CNCCNCCNCCN)N CH$IUPAC: InChI=1S/C8H23N5/c9-1-3-11-5-7-13-8-6-12-4-2-10/h11-13H,1-10H2 CH$LINK: CAS 112-57-2 CH$LINK: INCHIKEY FAGUFWYHJQFNRV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935096.txt b/BAFG/MSBNK-BAFG-CSL26052935096.txt index 0d541b57d2c..570c738e918 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935096.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935096.txt @@ -14,6 +14,7 @@ CH$SMILES: C(CNCCNCCNCCN)N CH$IUPAC: InChI=1S/C8H23N5/c9-1-3-11-5-7-13-8-6-12-4-2-10/h11-13H,1-10H2 CH$LINK: CAS 112-57-2 CH$LINK: INCHIKEY FAGUFWYHJQFNRV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935097.txt b/BAFG/MSBNK-BAFG-CSL26052935097.txt index 8723655dcb6..90f0c432913 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935097.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935097.txt @@ -14,6 +14,7 @@ CH$SMILES: C(CNCCNCCNCCN)N CH$IUPAC: InChI=1S/C8H23N5/c9-1-3-11-5-7-13-8-6-12-4-2-10/h11-13H,1-10H2 CH$LINK: CAS 112-57-2 CH$LINK: INCHIKEY FAGUFWYHJQFNRV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935098.txt b/BAFG/MSBNK-BAFG-CSL26052935098.txt index 232a43dc487..a5a05f338ef 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935098.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935098.txt @@ -14,6 +14,7 @@ CH$SMILES: C(CNCCNCCNCCN)N CH$IUPAC: InChI=1S/C8H23N5/c9-1-3-11-5-7-13-8-6-12-4-2-10/h11-13H,1-10H2 CH$LINK: CAS 112-57-2 CH$LINK: INCHIKEY FAGUFWYHJQFNRV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935099.txt b/BAFG/MSBNK-BAFG-CSL26052935099.txt index 27712c4f7d9..203ed8bd7c3 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935099.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935099.txt @@ -14,6 +14,7 @@ CH$SMILES: C(CNCCNCCNCCN)N CH$IUPAC: InChI=1S/C8H23N5/c9-1-3-11-5-7-13-8-6-12-4-2-10/h11-13H,1-10H2 CH$LINK: CAS 112-57-2 CH$LINK: INCHIKEY FAGUFWYHJQFNRV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935100.txt b/BAFG/MSBNK-BAFG-CSL26052935100.txt index 1da0b0e1400..39cd3335c45 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935100.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935100.txt @@ -14,6 +14,7 @@ CH$SMILES: C(CNCCNCCNCCN)N CH$IUPAC: InChI=1S/C8H23N5/c9-1-3-11-5-7-13-8-6-12-4-2-10/h11-13H,1-10H2 CH$LINK: CAS 112-57-2 CH$LINK: INCHIKEY FAGUFWYHJQFNRV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935101.txt b/BAFG/MSBNK-BAFG-CSL26052935101.txt index f018785a792..401277d4024 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935101.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935101.txt @@ -14,6 +14,7 @@ CH$SMILES: C(CNCCNCCNCCN)N CH$IUPAC: InChI=1S/C8H23N5/c9-1-3-11-5-7-13-8-6-12-4-2-10/h11-13H,1-10H2 CH$LINK: CAS 112-57-2 CH$LINK: INCHIKEY FAGUFWYHJQFNRV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935102.txt b/BAFG/MSBNK-BAFG-CSL26052935102.txt index bc758d00b91..b53ce4fedef 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935102.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935102.txt @@ -14,6 +14,7 @@ CH$SMILES: C(CNCCNCCNCCN)N CH$IUPAC: InChI=1S/C8H23N5/c9-1-3-11-5-7-13-8-6-12-4-2-10/h11-13H,1-10H2 CH$LINK: CAS 112-57-2 CH$LINK: INCHIKEY FAGUFWYHJQFNRV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935103.txt b/BAFG/MSBNK-BAFG-CSL26052935103.txt index f75595fab1d..7cd10d3ecac 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935103.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935103.txt @@ -14,6 +14,7 @@ CH$SMILES: C(CNCCNCCNCCN)N CH$IUPAC: InChI=1S/C8H23N5/c9-1-3-11-5-7-13-8-6-12-4-2-10/h11-13H,1-10H2 CH$LINK: CAS 112-57-2 CH$LINK: INCHIKEY FAGUFWYHJQFNRV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935104.txt b/BAFG/MSBNK-BAFG-CSL26052935104.txt index 8f25d06484b..8b3907522ce 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935104.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935104.txt @@ -14,6 +14,7 @@ CH$SMILES: C(CNCCNCCNCCN)N CH$IUPAC: InChI=1S/C8H23N5/c9-1-3-11-5-7-13-8-6-12-4-2-10/h11-13H,1-10H2 CH$LINK: CAS 112-57-2 CH$LINK: INCHIKEY FAGUFWYHJQFNRV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935105.txt b/BAFG/MSBNK-BAFG-CSL26052935105.txt index 9e4ce6ff4f4..49f1d83e766 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935105.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935105.txt @@ -14,6 +14,7 @@ CH$SMILES: C(CNCCNCCNCCN)N CH$IUPAC: InChI=1S/C8H23N5/c9-1-3-11-5-7-13-8-6-12-4-2-10/h11-13H,1-10H2 CH$LINK: CAS 112-57-2 CH$LINK: INCHIKEY FAGUFWYHJQFNRV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935106.txt b/BAFG/MSBNK-BAFG-CSL26052935106.txt index 39b7d2f3d4a..c5ae0d917a7 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935106.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935106.txt @@ -14,6 +14,7 @@ CH$SMILES: C(CNCCNCCNCCN)N CH$IUPAC: InChI=1S/C8H23N5/c9-1-3-11-5-7-13-8-6-12-4-2-10/h11-13H,1-10H2 CH$LINK: CAS 112-57-2 CH$LINK: INCHIKEY FAGUFWYHJQFNRV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935107.txt b/BAFG/MSBNK-BAFG-CSL26052935107.txt index 00d44e562e9..4e61e5e8697 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935107.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935107.txt @@ -14,6 +14,7 @@ CH$SMILES: C1CN(CCN1)CCN CH$IUPAC: InChI=1S/C6H15N3/c7-1-4-9-5-2-8-3-6-9/h8H,1-7H2 CH$LINK: CAS 140-31-8 CH$LINK: INCHIKEY IMUDHTPIFIBORV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000189; Organic compounds; Organoheterocyclic compounds; Diazinanes; Piperazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935108.txt b/BAFG/MSBNK-BAFG-CSL26052935108.txt index 10ddb659c89..2fbf6300015 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935108.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935108.txt @@ -14,6 +14,7 @@ CH$SMILES: C1CN(CCN1)CCN CH$IUPAC: InChI=1S/C6H15N3/c7-1-4-9-5-2-8-3-6-9/h8H,1-7H2 CH$LINK: CAS 140-31-8 CH$LINK: INCHIKEY IMUDHTPIFIBORV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000189; Organic compounds; Organoheterocyclic compounds; Diazinanes; Piperazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935109.txt b/BAFG/MSBNK-BAFG-CSL26052935109.txt index 04aa56bc2c8..e6572670fb5 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935109.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935109.txt @@ -14,6 +14,7 @@ CH$SMILES: C1CN(CCN1)CCN CH$IUPAC: InChI=1S/C6H15N3/c7-1-4-9-5-2-8-3-6-9/h8H,1-7H2 CH$LINK: CAS 140-31-8 CH$LINK: INCHIKEY IMUDHTPIFIBORV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000189; Organic compounds; Organoheterocyclic compounds; Diazinanes; Piperazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935110.txt b/BAFG/MSBNK-BAFG-CSL26052935110.txt index 876bca931f6..47f4580d802 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935110.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935110.txt @@ -14,6 +14,7 @@ CH$SMILES: C1CN(CCN1)CCN CH$IUPAC: InChI=1S/C6H15N3/c7-1-4-9-5-2-8-3-6-9/h8H,1-7H2 CH$LINK: CAS 140-31-8 CH$LINK: INCHIKEY IMUDHTPIFIBORV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000189; Organic compounds; Organoheterocyclic compounds; Diazinanes; Piperazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935111.txt b/BAFG/MSBNK-BAFG-CSL26052935111.txt index 92e126dc2ff..69bf2bf0b37 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935111.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935111.txt @@ -14,6 +14,7 @@ CH$SMILES: C1CN(CCN1)CCN CH$IUPAC: InChI=1S/C6H15N3/c7-1-4-9-5-2-8-3-6-9/h8H,1-7H2 CH$LINK: CAS 140-31-8 CH$LINK: INCHIKEY IMUDHTPIFIBORV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000189; Organic compounds; Organoheterocyclic compounds; Diazinanes; Piperazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935112.txt b/BAFG/MSBNK-BAFG-CSL26052935112.txt index 9992bcb03fa..f99593be642 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935112.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935112.txt @@ -14,6 +14,7 @@ CH$SMILES: C1CN(CCN1)CCN CH$IUPAC: InChI=1S/C6H15N3/c7-1-4-9-5-2-8-3-6-9/h8H,1-7H2 CH$LINK: CAS 140-31-8 CH$LINK: INCHIKEY IMUDHTPIFIBORV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000189; Organic compounds; Organoheterocyclic compounds; Diazinanes; Piperazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935113.txt b/BAFG/MSBNK-BAFG-CSL26052935113.txt index 47cec75aea3..13d9c0f8bef 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935113.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935113.txt @@ -14,6 +14,7 @@ CH$SMILES: C1CN(CCN1)CCN CH$IUPAC: InChI=1S/C6H15N3/c7-1-4-9-5-2-8-3-6-9/h8H,1-7H2 CH$LINK: CAS 140-31-8 CH$LINK: INCHIKEY IMUDHTPIFIBORV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000189; Organic compounds; Organoheterocyclic compounds; Diazinanes; Piperazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935114.txt b/BAFG/MSBNK-BAFG-CSL26052935114.txt index b129148a3af..1373d692c0b 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935114.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935114.txt @@ -14,6 +14,7 @@ CH$SMILES: C1CN(CCN1)CCN CH$IUPAC: InChI=1S/C6H15N3/c7-1-4-9-5-2-8-3-6-9/h8H,1-7H2 CH$LINK: CAS 140-31-8 CH$LINK: INCHIKEY IMUDHTPIFIBORV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000189; Organic compounds; Organoheterocyclic compounds; Diazinanes; Piperazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935115.txt b/BAFG/MSBNK-BAFG-CSL26052935115.txt index 8d99bf1b563..f48a97136ed 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935115.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935115.txt @@ -14,6 +14,7 @@ CH$SMILES: C1CN(CCN1)CCN CH$IUPAC: InChI=1S/C6H15N3/c7-1-4-9-5-2-8-3-6-9/h8H,1-7H2 CH$LINK: CAS 140-31-8 CH$LINK: INCHIKEY IMUDHTPIFIBORV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000189; Organic compounds; Organoheterocyclic compounds; Diazinanes; Piperazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935116.txt b/BAFG/MSBNK-BAFG-CSL26052935116.txt index ab205da5539..23ff0da1f92 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935116.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935116.txt @@ -14,6 +14,7 @@ CH$SMILES: C1CN(CCN1)CCN CH$IUPAC: InChI=1S/C6H15N3/c7-1-4-9-5-2-8-3-6-9/h8H,1-7H2 CH$LINK: CAS 140-31-8 CH$LINK: INCHIKEY IMUDHTPIFIBORV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000189; Organic compounds; Organoheterocyclic compounds; Diazinanes; Piperazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935117.txt b/BAFG/MSBNK-BAFG-CSL26052935117.txt index ea167803943..e3bd189993f 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935117.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935117.txt @@ -14,6 +14,7 @@ CH$SMILES: C1CN(CCN1)CCN CH$IUPAC: InChI=1S/C6H15N3/c7-1-4-9-5-2-8-3-6-9/h8H,1-7H2 CH$LINK: CAS 140-31-8 CH$LINK: INCHIKEY IMUDHTPIFIBORV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000189; Organic compounds; Organoheterocyclic compounds; Diazinanes; Piperazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935118.txt b/BAFG/MSBNK-BAFG-CSL26052935118.txt index 23616c371be..80e5d5c965d 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935118.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935118.txt @@ -14,6 +14,7 @@ CH$SMILES: C1CN(CCN1)CCN CH$IUPAC: InChI=1S/C6H15N3/c7-1-4-9-5-2-8-3-6-9/h8H,1-7H2 CH$LINK: CAS 140-31-8 CH$LINK: INCHIKEY IMUDHTPIFIBORV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000189; Organic compounds; Organoheterocyclic compounds; Diazinanes; Piperazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935119.txt b/BAFG/MSBNK-BAFG-CSL26052935119.txt index 4952c3f0917..1bea843d1f1 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935119.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935119.txt @@ -14,6 +14,7 @@ CH$SMILES: C1CN(CCN1)CCN CH$IUPAC: InChI=1S/C6H15N3/c7-1-4-9-5-2-8-3-6-9/h8H,1-7H2 CH$LINK: CAS 140-31-8 CH$LINK: INCHIKEY IMUDHTPIFIBORV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000189; Organic compounds; Organoheterocyclic compounds; Diazinanes; Piperazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935120.txt b/BAFG/MSBNK-BAFG-CSL26052935120.txt index 0b8e079ec13..dc57c4e6a9a 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935120.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935120.txt @@ -14,6 +14,7 @@ CH$SMILES: C1CN(CCN1)CCN CH$IUPAC: InChI=1S/C6H15N3/c7-1-4-9-5-2-8-3-6-9/h8H,1-7H2 CH$LINK: CAS 140-31-8 CH$LINK: INCHIKEY IMUDHTPIFIBORV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000189; Organic compounds; Organoheterocyclic compounds; Diazinanes; Piperazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935121.txt b/BAFG/MSBNK-BAFG-CSL26052935121.txt index 5d789533bd1..a1d6146ffcb 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935121.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935121.txt @@ -14,6 +14,7 @@ CH$SMILES: C1CN(CCN1)CCN CH$IUPAC: InChI=1S/C6H15N3/c7-1-4-9-5-2-8-3-6-9/h8H,1-7H2 CH$LINK: CAS 140-31-8 CH$LINK: INCHIKEY IMUDHTPIFIBORV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000189; Organic compounds; Organoheterocyclic compounds; Diazinanes; Piperazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935122.txt b/BAFG/MSBNK-BAFG-CSL26052935122.txt index 17fb5312f7b..663ca45ae29 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935122.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935122.txt @@ -14,6 +14,7 @@ CH$SMILES: C(CN)CNCCNCCCN CH$IUPAC: InChI=1S/C8H22N4/c9-3-1-5-11-7-8-12-6-2-4-10/h11-12H,1-10H2 CH$LINK: CAS 10563-26-5 CH$LINK: INCHIKEY RXFCIXRFAJRBSG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935123.txt b/BAFG/MSBNK-BAFG-CSL26052935123.txt index fac0c75bb90..feb6a01933e 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935123.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935123.txt @@ -14,6 +14,7 @@ CH$SMILES: C(CN)CNCCNCCCN CH$IUPAC: InChI=1S/C8H22N4/c9-3-1-5-11-7-8-12-6-2-4-10/h11-12H,1-10H2 CH$LINK: CAS 10563-26-5 CH$LINK: INCHIKEY RXFCIXRFAJRBSG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935124.txt b/BAFG/MSBNK-BAFG-CSL26052935124.txt index 8d92dbf31bb..1f9fa616a3d 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935124.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935124.txt @@ -14,6 +14,7 @@ CH$SMILES: C(CN)CNCCNCCCN CH$IUPAC: InChI=1S/C8H22N4/c9-3-1-5-11-7-8-12-6-2-4-10/h11-12H,1-10H2 CH$LINK: CAS 10563-26-5 CH$LINK: INCHIKEY RXFCIXRFAJRBSG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935125.txt b/BAFG/MSBNK-BAFG-CSL26052935125.txt index 90e861ebcdb..d77fcb9e4ea 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935125.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935125.txt @@ -14,6 +14,7 @@ CH$SMILES: C(CN)CNCCNCCCN CH$IUPAC: InChI=1S/C8H22N4/c9-3-1-5-11-7-8-12-6-2-4-10/h11-12H,1-10H2 CH$LINK: CAS 10563-26-5 CH$LINK: INCHIKEY RXFCIXRFAJRBSG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935126.txt b/BAFG/MSBNK-BAFG-CSL26052935126.txt index 87ad5cde097..411618e8f5c 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935126.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935126.txt @@ -14,6 +14,7 @@ CH$SMILES: C(CN)CNCCNCCCN CH$IUPAC: InChI=1S/C8H22N4/c9-3-1-5-11-7-8-12-6-2-4-10/h11-12H,1-10H2 CH$LINK: CAS 10563-26-5 CH$LINK: INCHIKEY RXFCIXRFAJRBSG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935127.txt b/BAFG/MSBNK-BAFG-CSL26052935127.txt index 927cce663f3..b1bf7852c8e 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935127.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935127.txt @@ -14,6 +14,7 @@ CH$SMILES: C(CN)CNCCNCCCN CH$IUPAC: InChI=1S/C8H22N4/c9-3-1-5-11-7-8-12-6-2-4-10/h11-12H,1-10H2 CH$LINK: CAS 10563-26-5 CH$LINK: INCHIKEY RXFCIXRFAJRBSG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935128.txt b/BAFG/MSBNK-BAFG-CSL26052935128.txt index ee27a372984..88a917e25d3 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935128.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935128.txt @@ -14,6 +14,7 @@ CH$SMILES: C(CN)CNCCNCCCN CH$IUPAC: InChI=1S/C8H22N4/c9-3-1-5-11-7-8-12-6-2-4-10/h11-12H,1-10H2 CH$LINK: CAS 10563-26-5 CH$LINK: INCHIKEY RXFCIXRFAJRBSG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935129.txt b/BAFG/MSBNK-BAFG-CSL26052935129.txt index 3368d9538f7..17f846774e9 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935129.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935129.txt @@ -14,6 +14,7 @@ CH$SMILES: C(CN)CNCCNCCCN CH$IUPAC: InChI=1S/C8H22N4/c9-3-1-5-11-7-8-12-6-2-4-10/h11-12H,1-10H2 CH$LINK: CAS 10563-26-5 CH$LINK: INCHIKEY RXFCIXRFAJRBSG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935130.txt b/BAFG/MSBNK-BAFG-CSL26052935130.txt index ab5a6398eb1..4ee8ae1b1a9 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935130.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935130.txt @@ -14,6 +14,7 @@ CH$SMILES: C(CN)CNCCNCCCN CH$IUPAC: InChI=1S/C8H22N4/c9-3-1-5-11-7-8-12-6-2-4-10/h11-12H,1-10H2 CH$LINK: CAS 10563-26-5 CH$LINK: INCHIKEY RXFCIXRFAJRBSG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935131.txt b/BAFG/MSBNK-BAFG-CSL26052935131.txt index 57b9e0bc80b..9e95efc5c42 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935131.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935131.txt @@ -14,6 +14,7 @@ CH$SMILES: C(CN)CNCCNCCCN CH$IUPAC: InChI=1S/C8H22N4/c9-3-1-5-11-7-8-12-6-2-4-10/h11-12H,1-10H2 CH$LINK: CAS 10563-26-5 CH$LINK: INCHIKEY RXFCIXRFAJRBSG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935132.txt b/BAFG/MSBNK-BAFG-CSL26052935132.txt index d4969b54ab4..f0ef4b6cdd4 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935132.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935132.txt @@ -14,6 +14,7 @@ CH$SMILES: C(CN)CNCCNCCCN CH$IUPAC: InChI=1S/C8H22N4/c9-3-1-5-11-7-8-12-6-2-4-10/h11-12H,1-10H2 CH$LINK: CAS 10563-26-5 CH$LINK: INCHIKEY RXFCIXRFAJRBSG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935133.txt b/BAFG/MSBNK-BAFG-CSL26052935133.txt index 689e3f99878..26d5c7e403a 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935133.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935133.txt @@ -14,6 +14,7 @@ CH$SMILES: C(CN)CNCCNCCCN CH$IUPAC: InChI=1S/C8H22N4/c9-3-1-5-11-7-8-12-6-2-4-10/h11-12H,1-10H2 CH$LINK: CAS 10563-26-5 CH$LINK: INCHIKEY RXFCIXRFAJRBSG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935134.txt b/BAFG/MSBNK-BAFG-CSL26052935134.txt index d3a8ae2032f..379e39ad2ff 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935134.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935134.txt @@ -14,6 +14,7 @@ CH$SMILES: C(CN)CNCCNCCCN CH$IUPAC: InChI=1S/C8H22N4/c9-3-1-5-11-7-8-12-6-2-4-10/h11-12H,1-10H2 CH$LINK: CAS 10563-26-5 CH$LINK: INCHIKEY RXFCIXRFAJRBSG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935135.txt b/BAFG/MSBNK-BAFG-CSL26052935135.txt index 27f3ae555a0..135f4863b82 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935135.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935135.txt @@ -14,6 +14,7 @@ CH$SMILES: C(CN)CNCCNCCCN CH$IUPAC: InChI=1S/C8H22N4/c9-3-1-5-11-7-8-12-6-2-4-10/h11-12H,1-10H2 CH$LINK: CAS 10563-26-5 CH$LINK: INCHIKEY RXFCIXRFAJRBSG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935136.txt b/BAFG/MSBNK-BAFG-CSL26052935136.txt index a14cc847451..383f40f1d9c 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935136.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935136.txt @@ -14,6 +14,7 @@ CH$SMILES: C(CN)CNCCNCCCN CH$IUPAC: InChI=1S/C8H22N4/c9-3-1-5-11-7-8-12-6-2-4-10/h11-12H,1-10H2 CH$LINK: CAS 10563-26-5 CH$LINK: INCHIKEY RXFCIXRFAJRBSG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935137.txt b/BAFG/MSBNK-BAFG-CSL26052935137.txt index 3b38aa59e66..310cb4320d6 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935137.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935137.txt @@ -14,6 +14,7 @@ CH$SMILES: C(CN)CNCCNCCCN CH$IUPAC: InChI=1S/C8H22N4/c9-3-1-5-11-7-8-12-6-2-4-10/h11-12H,1-10H2 CH$LINK: CAS 10563-26-5 CH$LINK: INCHIKEY RXFCIXRFAJRBSG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935138.txt b/BAFG/MSBNK-BAFG-CSL26052935138.txt index 23258732b15..a97606e113f 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935138.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935138.txt @@ -14,6 +14,7 @@ CH$SMILES: C(CCCN)CCN CH$IUPAC: InChI=1S/C6H16N2/c7-5-3-1-2-4-6-8/h1-8H2 CH$LINK: CAS 124-09-4 CH$LINK: INCHIKEY NAQMVNRVTILPCV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935139.txt b/BAFG/MSBNK-BAFG-CSL26052935139.txt index 21cb3cc2e33..039580aaaea 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935139.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935139.txt @@ -14,6 +14,7 @@ CH$SMILES: C(CCCN)CCN CH$IUPAC: InChI=1S/C6H16N2/c7-5-3-1-2-4-6-8/h1-8H2 CH$LINK: CAS 124-09-4 CH$LINK: INCHIKEY NAQMVNRVTILPCV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935140.txt b/BAFG/MSBNK-BAFG-CSL26052935140.txt index ff724730be9..76f12049567 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935140.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935140.txt @@ -14,6 +14,7 @@ CH$SMILES: C(CCCN)CCN CH$IUPAC: InChI=1S/C6H16N2/c7-5-3-1-2-4-6-8/h1-8H2 CH$LINK: CAS 124-09-4 CH$LINK: INCHIKEY NAQMVNRVTILPCV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935141.txt b/BAFG/MSBNK-BAFG-CSL26052935141.txt index 76f950ebef1..a818e285c2f 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935141.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935141.txt @@ -14,6 +14,7 @@ CH$SMILES: C(CCCN)CCN CH$IUPAC: InChI=1S/C6H16N2/c7-5-3-1-2-4-6-8/h1-8H2 CH$LINK: CAS 124-09-4 CH$LINK: INCHIKEY NAQMVNRVTILPCV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935142.txt b/BAFG/MSBNK-BAFG-CSL26052935142.txt index 464a00fa660..0a721fd8776 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935142.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935142.txt @@ -14,6 +14,7 @@ CH$SMILES: C(CCCN)CCN CH$IUPAC: InChI=1S/C6H16N2/c7-5-3-1-2-4-6-8/h1-8H2 CH$LINK: CAS 124-09-4 CH$LINK: INCHIKEY NAQMVNRVTILPCV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935143.txt b/BAFG/MSBNK-BAFG-CSL26052935143.txt index 7a673e3dfb0..9ee134d836a 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935143.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935143.txt @@ -14,6 +14,7 @@ CH$SMILES: C(CCCN)CCN CH$IUPAC: InChI=1S/C6H16N2/c7-5-3-1-2-4-6-8/h1-8H2 CH$LINK: CAS 124-09-4 CH$LINK: INCHIKEY NAQMVNRVTILPCV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935144.txt b/BAFG/MSBNK-BAFG-CSL26052935144.txt index 13db2eccc30..0bd395961ed 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935144.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935144.txt @@ -14,6 +14,7 @@ CH$SMILES: C(CCCN)CCN CH$IUPAC: InChI=1S/C6H16N2/c7-5-3-1-2-4-6-8/h1-8H2 CH$LINK: CAS 124-09-4 CH$LINK: INCHIKEY NAQMVNRVTILPCV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935145.txt b/BAFG/MSBNK-BAFG-CSL26052935145.txt index cb0443e3511..1a786ebe74e 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935145.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935145.txt @@ -14,6 +14,7 @@ CH$SMILES: C(CCCN)CCN CH$IUPAC: InChI=1S/C6H16N2/c7-5-3-1-2-4-6-8/h1-8H2 CH$LINK: CAS 124-09-4 CH$LINK: INCHIKEY NAQMVNRVTILPCV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935146.txt b/BAFG/MSBNK-BAFG-CSL26052935146.txt index a6a31be02b7..b0c281fbf42 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935146.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935146.txt @@ -14,6 +14,7 @@ CH$SMILES: C(CCCN)CCN CH$IUPAC: InChI=1S/C6H16N2/c7-5-3-1-2-4-6-8/h1-8H2 CH$LINK: CAS 124-09-4 CH$LINK: INCHIKEY NAQMVNRVTILPCV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935147.txt b/BAFG/MSBNK-BAFG-CSL26052935147.txt index 399fede3644..bac2d7ebbee 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935147.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935147.txt @@ -14,6 +14,7 @@ CH$SMILES: C(CCCN)CCN CH$IUPAC: InChI=1S/C6H16N2/c7-5-3-1-2-4-6-8/h1-8H2 CH$LINK: CAS 124-09-4 CH$LINK: INCHIKEY NAQMVNRVTILPCV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935148.txt b/BAFG/MSBNK-BAFG-CSL26052935148.txt index f81b1bd8941..edf601529ad 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935148.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935148.txt @@ -14,6 +14,7 @@ CH$SMILES: C(CCCN)CCN CH$IUPAC: InChI=1S/C6H16N2/c7-5-3-1-2-4-6-8/h1-8H2 CH$LINK: CAS 124-09-4 CH$LINK: INCHIKEY NAQMVNRVTILPCV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935149.txt b/BAFG/MSBNK-BAFG-CSL26052935149.txt index c101b3811c8..70a839ccf86 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935149.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935149.txt @@ -14,6 +14,7 @@ CH$SMILES: C(CCCN)CCN CH$IUPAC: InChI=1S/C6H16N2/c7-5-3-1-2-4-6-8/h1-8H2 CH$LINK: CAS 124-09-4 CH$LINK: INCHIKEY NAQMVNRVTILPCV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935150.txt b/BAFG/MSBNK-BAFG-CSL26052935150.txt index 173d43b7158..86f7ad60799 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935150.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935150.txt @@ -14,6 +14,7 @@ CH$SMILES: C(CCCN)CCN CH$IUPAC: InChI=1S/C6H16N2/c7-5-3-1-2-4-6-8/h1-8H2 CH$LINK: CAS 124-09-4 CH$LINK: INCHIKEY NAQMVNRVTILPCV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935151.txt b/BAFG/MSBNK-BAFG-CSL26052935151.txt index 42e124511fa..b84aa9d0556 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935151.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935151.txt @@ -14,6 +14,7 @@ CH$SMILES: C(CCCN)CCN CH$IUPAC: InChI=1S/C6H16N2/c7-5-3-1-2-4-6-8/h1-8H2 CH$LINK: CAS 124-09-4 CH$LINK: INCHIKEY NAQMVNRVTILPCV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935152.txt b/BAFG/MSBNK-BAFG-CSL26052935152.txt index 5167770a829..8f08aa3fd54 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935152.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935152.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(=C)C(=O)OCCO CH$IUPAC: InChI=1S/C6H10O3/c1-5(2)6(8)9-4-3-7/h7H,1,3-4H2,2H3 CH$LINK: CAS 868-77-9 CH$LINK: INCHIKEY WOBHKFSMXKNTIM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001093; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Carboxylic acid derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935153.txt b/BAFG/MSBNK-BAFG-CSL26052935153.txt index 55712b56d97..d70480a61f3 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935153.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935153.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(=C)C(=O)OCCO CH$IUPAC: InChI=1S/C6H10O3/c1-5(2)6(8)9-4-3-7/h7H,1,3-4H2,2H3 CH$LINK: CAS 868-77-9 CH$LINK: INCHIKEY WOBHKFSMXKNTIM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001093; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Carboxylic acid derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935154.txt b/BAFG/MSBNK-BAFG-CSL26052935154.txt index af7cbdebf92..0d5bdfb952c 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935154.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935154.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(=C)C(=O)OCCO CH$IUPAC: InChI=1S/C6H10O3/c1-5(2)6(8)9-4-3-7/h7H,1,3-4H2,2H3 CH$LINK: CAS 868-77-9 CH$LINK: INCHIKEY WOBHKFSMXKNTIM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001093; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Carboxylic acid derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935155.txt b/BAFG/MSBNK-BAFG-CSL26052935155.txt index f8d83496392..859f62e8dc1 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935155.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935155.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(=C)C(=O)OCCO CH$IUPAC: InChI=1S/C6H10O3/c1-5(2)6(8)9-4-3-7/h7H,1,3-4H2,2H3 CH$LINK: CAS 868-77-9 CH$LINK: INCHIKEY WOBHKFSMXKNTIM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001093; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Carboxylic acid derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935156.txt b/BAFG/MSBNK-BAFG-CSL26052935156.txt index 411578a4cb0..4201c1293da 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935156.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935156.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(=C)C(=O)OCCO CH$IUPAC: InChI=1S/C6H10O3/c1-5(2)6(8)9-4-3-7/h7H,1,3-4H2,2H3 CH$LINK: CAS 868-77-9 CH$LINK: INCHIKEY WOBHKFSMXKNTIM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001093; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Carboxylic acid derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935157.txt b/BAFG/MSBNK-BAFG-CSL26052935157.txt index 83909a1a65c..98fae6250b0 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935157.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935157.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(=C)C(=O)OCCO CH$IUPAC: InChI=1S/C6H10O3/c1-5(2)6(8)9-4-3-7/h7H,1,3-4H2,2H3 CH$LINK: CAS 868-77-9 CH$LINK: INCHIKEY WOBHKFSMXKNTIM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001093; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Carboxylic acid derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935158.txt b/BAFG/MSBNK-BAFG-CSL26052935158.txt index 5e26e834611..4ab5f8746ec 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935158.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935158.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(=C)C(=O)OCCO CH$IUPAC: InChI=1S/C6H10O3/c1-5(2)6(8)9-4-3-7/h7H,1,3-4H2,2H3 CH$LINK: CAS 868-77-9 CH$LINK: INCHIKEY WOBHKFSMXKNTIM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001093; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Carboxylic acid derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935159.txt b/BAFG/MSBNK-BAFG-CSL26052935159.txt index 409d2325f38..475177d20ce 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935159.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935159.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(=C)C(=O)OCCO CH$IUPAC: InChI=1S/C6H10O3/c1-5(2)6(8)9-4-3-7/h7H,1,3-4H2,2H3 CH$LINK: CAS 868-77-9 CH$LINK: INCHIKEY WOBHKFSMXKNTIM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001093; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Carboxylic acid derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935160.txt b/BAFG/MSBNK-BAFG-CSL26052935160.txt index 7f30c453ee2..1d5d94c306f 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935160.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935160.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(=C)C(=O)OCCO CH$IUPAC: InChI=1S/C6H10O3/c1-5(2)6(8)9-4-3-7/h7H,1,3-4H2,2H3 CH$LINK: CAS 868-77-9 CH$LINK: INCHIKEY WOBHKFSMXKNTIM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001093; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Carboxylic acid derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935161.txt b/BAFG/MSBNK-BAFG-CSL26052935161.txt index e8b1ff6f07c..e946691b356 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935161.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935161.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(=C)C(=O)OCCO CH$IUPAC: InChI=1S/C6H10O3/c1-5(2)6(8)9-4-3-7/h7H,1,3-4H2,2H3 CH$LINK: CAS 868-77-9 CH$LINK: INCHIKEY WOBHKFSMXKNTIM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001093; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Carboxylic acid derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935162.txt b/BAFG/MSBNK-BAFG-CSL26052935162.txt index 411174cc387..ad8671c780e 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935162.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935162.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(=C)C(=O)OCCO CH$IUPAC: InChI=1S/C6H10O3/c1-5(2)6(8)9-4-3-7/h7H,1,3-4H2,2H3 CH$LINK: CAS 868-77-9 CH$LINK: INCHIKEY WOBHKFSMXKNTIM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001093; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Carboxylic acid derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935163.txt b/BAFG/MSBNK-BAFG-CSL26052935163.txt index fcd6472a1bc..ea156febc40 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935163.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935163.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(=C)C(=O)OCCO CH$IUPAC: InChI=1S/C6H10O3/c1-5(2)6(8)9-4-3-7/h7H,1,3-4H2,2H3 CH$LINK: CAS 868-77-9 CH$LINK: INCHIKEY WOBHKFSMXKNTIM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001093; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Carboxylic acid derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935164.txt b/BAFG/MSBNK-BAFG-CSL26052935164.txt index b877ccdcc2a..b55e231dde6 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935164.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935164.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(=C)C(=O)OCCO CH$IUPAC: InChI=1S/C6H10O3/c1-5(2)6(8)9-4-3-7/h7H,1,3-4H2,2H3 CH$LINK: CAS 868-77-9 CH$LINK: INCHIKEY WOBHKFSMXKNTIM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001093; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Carboxylic acid derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935165.txt b/BAFG/MSBNK-BAFG-CSL26052935165.txt index 4ac8bc866cc..49c166397aa 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935165.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935165.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(=C)C(=O)OCCO CH$IUPAC: InChI=1S/C6H10O3/c1-5(2)6(8)9-4-3-7/h7H,1,3-4H2,2H3 CH$LINK: CAS 868-77-9 CH$LINK: INCHIKEY WOBHKFSMXKNTIM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001093; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Carboxylic acid derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935166.txt b/BAFG/MSBNK-BAFG-CSL26052935166.txt index 3784c398502..e7e26fc3e04 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935166.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935166.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(=C)C(=O)OCCO CH$IUPAC: InChI=1S/C6H10O3/c1-5(2)6(8)9-4-3-7/h7H,1,3-4H2,2H3 CH$LINK: CAS 868-77-9 CH$LINK: INCHIKEY WOBHKFSMXKNTIM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001093; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Carboxylic acid derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935167.txt b/BAFG/MSBNK-BAFG-CSL26052935167.txt index aa1fde0d4fd..ad46e922191 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935167.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935167.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(=C)C(=O)OCCO CH$IUPAC: InChI=1S/C6H10O3/c1-5(2)6(8)9-4-3-7/h7H,1,3-4H2,2H3 CH$LINK: CAS 868-77-9 CH$LINK: INCHIKEY WOBHKFSMXKNTIM-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001093; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Carboxylic acid derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935168.txt b/BAFG/MSBNK-BAFG-CSL26052935168.txt index 05059c32bb6..c478864b949 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935168.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935168.txt @@ -14,6 +14,7 @@ CH$SMILES: C=CN1CCCC1=O CH$IUPAC: InChI=1S/C6H9NO/c1-2-7-5-3-4-6(7)8/h2H,1,3-5H2 CH$LINK: CAS 88-12-0 CH$LINK: INCHIKEY WHNWPMSKXPGLAX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001158; Organic compounds; Organoheterocyclic compounds; Pyrrolidines; Pyrrolidones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935169.txt b/BAFG/MSBNK-BAFG-CSL26052935169.txt index 403ef846733..014dc208978 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935169.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935169.txt @@ -14,6 +14,7 @@ CH$SMILES: C=CN1CCCC1=O CH$IUPAC: InChI=1S/C6H9NO/c1-2-7-5-3-4-6(7)8/h2H,1,3-5H2 CH$LINK: CAS 88-12-0 CH$LINK: INCHIKEY WHNWPMSKXPGLAX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001158; Organic compounds; Organoheterocyclic compounds; Pyrrolidines; Pyrrolidones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935170.txt b/BAFG/MSBNK-BAFG-CSL26052935170.txt index 1de8793c6c3..b59be4d453b 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935170.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935170.txt @@ -14,6 +14,7 @@ CH$SMILES: C=CN1CCCC1=O CH$IUPAC: InChI=1S/C6H9NO/c1-2-7-5-3-4-6(7)8/h2H,1,3-5H2 CH$LINK: CAS 88-12-0 CH$LINK: INCHIKEY WHNWPMSKXPGLAX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001158; Organic compounds; Organoheterocyclic compounds; Pyrrolidines; Pyrrolidones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935171.txt b/BAFG/MSBNK-BAFG-CSL26052935171.txt index 601fcaa1426..c0fad366b34 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935171.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935171.txt @@ -14,6 +14,7 @@ CH$SMILES: C=CN1CCCC1=O CH$IUPAC: InChI=1S/C6H9NO/c1-2-7-5-3-4-6(7)8/h2H,1,3-5H2 CH$LINK: CAS 88-12-0 CH$LINK: INCHIKEY WHNWPMSKXPGLAX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001158; Organic compounds; Organoheterocyclic compounds; Pyrrolidines; Pyrrolidones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935172.txt b/BAFG/MSBNK-BAFG-CSL26052935172.txt index b067500eafb..e26ff22fa10 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935172.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935172.txt @@ -14,6 +14,7 @@ CH$SMILES: C=CN1CCCC1=O CH$IUPAC: InChI=1S/C6H9NO/c1-2-7-5-3-4-6(7)8/h2H,1,3-5H2 CH$LINK: CAS 88-12-0 CH$LINK: INCHIKEY WHNWPMSKXPGLAX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001158; Organic compounds; Organoheterocyclic compounds; Pyrrolidines; Pyrrolidones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935173.txt b/BAFG/MSBNK-BAFG-CSL26052935173.txt index 9bd52805b62..e909dcd0688 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935173.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935173.txt @@ -14,6 +14,7 @@ CH$SMILES: C=CN1CCCC1=O CH$IUPAC: InChI=1S/C6H9NO/c1-2-7-5-3-4-6(7)8/h2H,1,3-5H2 CH$LINK: CAS 88-12-0 CH$LINK: INCHIKEY WHNWPMSKXPGLAX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001158; Organic compounds; Organoheterocyclic compounds; Pyrrolidines; Pyrrolidones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935174.txt b/BAFG/MSBNK-BAFG-CSL26052935174.txt index f1d7920d76b..aee18551c30 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935174.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935174.txt @@ -14,6 +14,7 @@ CH$SMILES: C=CN1CCCC1=O CH$IUPAC: InChI=1S/C6H9NO/c1-2-7-5-3-4-6(7)8/h2H,1,3-5H2 CH$LINK: CAS 88-12-0 CH$LINK: INCHIKEY WHNWPMSKXPGLAX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001158; Organic compounds; Organoheterocyclic compounds; Pyrrolidines; Pyrrolidones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935175.txt b/BAFG/MSBNK-BAFG-CSL26052935175.txt index 9fbd1f0c397..7c4ed29aa92 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935175.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935175.txt @@ -14,6 +14,7 @@ CH$SMILES: C=CN1CCCC1=O CH$IUPAC: InChI=1S/C6H9NO/c1-2-7-5-3-4-6(7)8/h2H,1,3-5H2 CH$LINK: CAS 88-12-0 CH$LINK: INCHIKEY WHNWPMSKXPGLAX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001158; Organic compounds; Organoheterocyclic compounds; Pyrrolidines; Pyrrolidones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935176.txt b/BAFG/MSBNK-BAFG-CSL26052935176.txt index 26a7288d574..bf93cadcd12 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935176.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935176.txt @@ -14,6 +14,7 @@ CH$SMILES: C=CN1CCCC1=O CH$IUPAC: InChI=1S/C6H9NO/c1-2-7-5-3-4-6(7)8/h2H,1,3-5H2 CH$LINK: CAS 88-12-0 CH$LINK: INCHIKEY WHNWPMSKXPGLAX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001158; Organic compounds; Organoheterocyclic compounds; Pyrrolidines; Pyrrolidones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935177.txt b/BAFG/MSBNK-BAFG-CSL26052935177.txt index a61cdd8a130..60328a1af6c 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935177.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935177.txt @@ -14,6 +14,7 @@ CH$SMILES: C=CN1CCCC1=O CH$IUPAC: InChI=1S/C6H9NO/c1-2-7-5-3-4-6(7)8/h2H,1,3-5H2 CH$LINK: CAS 88-12-0 CH$LINK: INCHIKEY WHNWPMSKXPGLAX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001158; Organic compounds; Organoheterocyclic compounds; Pyrrolidines; Pyrrolidones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935178.txt b/BAFG/MSBNK-BAFG-CSL26052935178.txt index 107ccf8722f..a5903cc3063 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935178.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935178.txt @@ -14,6 +14,7 @@ CH$SMILES: C=CN1CCCC1=O CH$IUPAC: InChI=1S/C6H9NO/c1-2-7-5-3-4-6(7)8/h2H,1,3-5H2 CH$LINK: CAS 88-12-0 CH$LINK: INCHIKEY WHNWPMSKXPGLAX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001158; Organic compounds; Organoheterocyclic compounds; Pyrrolidines; Pyrrolidones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935179.txt b/BAFG/MSBNK-BAFG-CSL26052935179.txt index afe2413bc8f..1f17c0103d9 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935179.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935179.txt @@ -14,6 +14,7 @@ CH$SMILES: C=CN1CCCC1=O CH$IUPAC: InChI=1S/C6H9NO/c1-2-7-5-3-4-6(7)8/h2H,1,3-5H2 CH$LINK: CAS 88-12-0 CH$LINK: INCHIKEY WHNWPMSKXPGLAX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001158; Organic compounds; Organoheterocyclic compounds; Pyrrolidines; Pyrrolidones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935180.txt b/BAFG/MSBNK-BAFG-CSL26052935180.txt index bd4b1e192b9..9aacf0182a7 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935180.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935180.txt @@ -14,6 +14,7 @@ CH$SMILES: C=CN1CCCC1=O CH$IUPAC: InChI=1S/C6H9NO/c1-2-7-5-3-4-6(7)8/h2H,1,3-5H2 CH$LINK: CAS 88-12-0 CH$LINK: INCHIKEY WHNWPMSKXPGLAX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001158; Organic compounds; Organoheterocyclic compounds; Pyrrolidines; Pyrrolidones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935181.txt b/BAFG/MSBNK-BAFG-CSL26052935181.txt index 25c583c3d4e..4991cac8342 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935181.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935181.txt @@ -14,6 +14,7 @@ CH$SMILES: C=CN1CCCC1=O CH$IUPAC: InChI=1S/C6H9NO/c1-2-7-5-3-4-6(7)8/h2H,1,3-5H2 CH$LINK: CAS 88-12-0 CH$LINK: INCHIKEY WHNWPMSKXPGLAX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001158; Organic compounds; Organoheterocyclic compounds; Pyrrolidines; Pyrrolidones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935182.txt b/BAFG/MSBNK-BAFG-CSL26052935182.txt index d16175879b1..9fa412bd7f6 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935182.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935182.txt @@ -14,6 +14,7 @@ CH$SMILES: C=CN1CCCC1=O CH$IUPAC: InChI=1S/C6H9NO/c1-2-7-5-3-4-6(7)8/h2H,1,3-5H2 CH$LINK: CAS 88-12-0 CH$LINK: INCHIKEY WHNWPMSKXPGLAX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001158; Organic compounds; Organoheterocyclic compounds; Pyrrolidines; Pyrrolidones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935183.txt b/BAFG/MSBNK-BAFG-CSL26052935183.txt index 9cd5b13d30e..30e740825dc 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935183.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935183.txt @@ -14,6 +14,7 @@ CH$SMILES: C=CN1CCCC1=O CH$IUPAC: InChI=1S/C6H9NO/c1-2-7-5-3-4-6(7)8/h2H,1,3-5H2 CH$LINK: CAS 88-12-0 CH$LINK: INCHIKEY WHNWPMSKXPGLAX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001158; Organic compounds; Organoheterocyclic compounds; Pyrrolidines; Pyrrolidones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935184.txt b/BAFG/MSBNK-BAFG-CSL26052935184.txt index 8287d78350b..2d1587d4fa1 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935184.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935184.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)COC(=O)C2=CC=CC=C2 CH$IUPAC: InChI=1S/C14H12O2/c15-14(13-9-5-2-6-10-13)16-11-12-7-3-1-4-8-12/h1-10H,11H2 CH$LINK: CAS 120-51-4 CH$LINK: INCHIKEY SESFRYSPDFLNCH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935185.txt b/BAFG/MSBNK-BAFG-CSL26052935185.txt index f5b1702372e..b93350ae711 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935185.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935185.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)COC(=O)C2=CC=CC=C2 CH$IUPAC: InChI=1S/C14H12O2/c15-14(13-9-5-2-6-10-13)16-11-12-7-3-1-4-8-12/h1-10H,11H2 CH$LINK: CAS 120-51-4 CH$LINK: INCHIKEY SESFRYSPDFLNCH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935186.txt b/BAFG/MSBNK-BAFG-CSL26052935186.txt index 2a4d61fbb8d..696119fc9a7 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935186.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935186.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)COC(=O)C2=CC=CC=C2 CH$IUPAC: InChI=1S/C14H12O2/c15-14(13-9-5-2-6-10-13)16-11-12-7-3-1-4-8-12/h1-10H,11H2 CH$LINK: CAS 120-51-4 CH$LINK: INCHIKEY SESFRYSPDFLNCH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935187.txt b/BAFG/MSBNK-BAFG-CSL26052935187.txt index 2d77d33f602..2a0e4f76b60 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935187.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935187.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)COC(=O)C2=CC=CC=C2 CH$IUPAC: InChI=1S/C14H12O2/c15-14(13-9-5-2-6-10-13)16-11-12-7-3-1-4-8-12/h1-10H,11H2 CH$LINK: CAS 120-51-4 CH$LINK: INCHIKEY SESFRYSPDFLNCH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935188.txt b/BAFG/MSBNK-BAFG-CSL26052935188.txt index 109729feef0..e4d5937954d 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935188.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935188.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)COC(=O)C2=CC=CC=C2 CH$IUPAC: InChI=1S/C14H12O2/c15-14(13-9-5-2-6-10-13)16-11-12-7-3-1-4-8-12/h1-10H,11H2 CH$LINK: CAS 120-51-4 CH$LINK: INCHIKEY SESFRYSPDFLNCH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935189.txt b/BAFG/MSBNK-BAFG-CSL26052935189.txt index e1859efdf49..c4c60e7c36b 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935189.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935189.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)COC(=O)C2=CC=CC=C2 CH$IUPAC: InChI=1S/C14H12O2/c15-14(13-9-5-2-6-10-13)16-11-12-7-3-1-4-8-12/h1-10H,11H2 CH$LINK: CAS 120-51-4 CH$LINK: INCHIKEY SESFRYSPDFLNCH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935190.txt b/BAFG/MSBNK-BAFG-CSL26052935190.txt index 5158cd495c8..4d12df87b09 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935190.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935190.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)COC(=O)C2=CC=CC=C2 CH$IUPAC: InChI=1S/C14H12O2/c15-14(13-9-5-2-6-10-13)16-11-12-7-3-1-4-8-12/h1-10H,11H2 CH$LINK: CAS 120-51-4 CH$LINK: INCHIKEY SESFRYSPDFLNCH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935191.txt b/BAFG/MSBNK-BAFG-CSL26052935191.txt index aa4f564c81a..ea4e898ddff 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935191.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935191.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)COC(=O)C2=CC=CC=C2 CH$IUPAC: InChI=1S/C14H12O2/c15-14(13-9-5-2-6-10-13)16-11-12-7-3-1-4-8-12/h1-10H,11H2 CH$LINK: CAS 120-51-4 CH$LINK: INCHIKEY SESFRYSPDFLNCH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935192.txt b/BAFG/MSBNK-BAFG-CSL26052935192.txt index 33cffe959d1..6dbcc05dfbf 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935192.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935192.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)COC(=O)C2=CC=CC=C2 CH$IUPAC: InChI=1S/C14H12O2/c15-14(13-9-5-2-6-10-13)16-11-12-7-3-1-4-8-12/h1-10H,11H2 CH$LINK: CAS 120-51-4 CH$LINK: INCHIKEY SESFRYSPDFLNCH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935193.txt b/BAFG/MSBNK-BAFG-CSL26052935193.txt index 87cc48e27c7..e33db931e27 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935193.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935193.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)COC(=O)C2=CC=CC=C2 CH$IUPAC: InChI=1S/C14H12O2/c15-14(13-9-5-2-6-10-13)16-11-12-7-3-1-4-8-12/h1-10H,11H2 CH$LINK: CAS 120-51-4 CH$LINK: INCHIKEY SESFRYSPDFLNCH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935194.txt b/BAFG/MSBNK-BAFG-CSL26052935194.txt index bf7a20ddbc1..93978a9395b 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935194.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935194.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)COC(=O)C2=CC=CC=C2 CH$IUPAC: InChI=1S/C14H12O2/c15-14(13-9-5-2-6-10-13)16-11-12-7-3-1-4-8-12/h1-10H,11H2 CH$LINK: CAS 120-51-4 CH$LINK: INCHIKEY SESFRYSPDFLNCH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935195.txt b/BAFG/MSBNK-BAFG-CSL26052935195.txt index 21bd20bac47..d3804915075 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935195.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935195.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)COC(=O)C2=CC=CC=C2 CH$IUPAC: InChI=1S/C14H12O2/c15-14(13-9-5-2-6-10-13)16-11-12-7-3-1-4-8-12/h1-10H,11H2 CH$LINK: CAS 120-51-4 CH$LINK: INCHIKEY SESFRYSPDFLNCH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935196.txt b/BAFG/MSBNK-BAFG-CSL26052935196.txt index 1731d6a6681..467f218e7ec 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935196.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935196.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)COC(=O)C2=CC=CC=C2 CH$IUPAC: InChI=1S/C14H12O2/c15-14(13-9-5-2-6-10-13)16-11-12-7-3-1-4-8-12/h1-10H,11H2 CH$LINK: CAS 120-51-4 CH$LINK: INCHIKEY SESFRYSPDFLNCH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935197.txt b/BAFG/MSBNK-BAFG-CSL26052935197.txt index 09afeab4fc7..18bab73576c 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935197.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935197.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)COC(=O)C2=CC=CC=C2 CH$IUPAC: InChI=1S/C14H12O2/c15-14(13-9-5-2-6-10-13)16-11-12-7-3-1-4-8-12/h1-10H,11H2 CH$LINK: CAS 120-51-4 CH$LINK: INCHIKEY SESFRYSPDFLNCH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935198.txt b/BAFG/MSBNK-BAFG-CSL26052935198.txt index b59bfc102e5..9790d2cd6ee 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935198.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935198.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)COC(=O)C2=CC=CC=C2 CH$IUPAC: InChI=1S/C14H12O2/c15-14(13-9-5-2-6-10-13)16-11-12-7-3-1-4-8-12/h1-10H,11H2 CH$LINK: CAS 120-51-4 CH$LINK: INCHIKEY SESFRYSPDFLNCH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935199.txt b/BAFG/MSBNK-BAFG-CSL26052935199.txt index 5f0dd05e3aa..e23abb5d6ee 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935199.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935199.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)COC(=O)C2=CC=CC=C2 CH$IUPAC: InChI=1S/C14H12O2/c15-14(13-9-5-2-6-10-13)16-11-12-7-3-1-4-8-12/h1-10H,11H2 CH$LINK: CAS 120-51-4 CH$LINK: INCHIKEY SESFRYSPDFLNCH-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000176; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzoic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935200.txt b/BAFG/MSBNK-BAFG-CSL26052935200.txt index 137d25b0e60..18eb0af339b 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935200.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935200.txt @@ -14,6 +14,7 @@ CH$SMILES: C[N+](C)(CC=C)CC=C CH$IUPAC: InChI=1S/C8H16N/c1-5-7-9(3,4)8-6-2/h5-6H,1-2,7-8H2,3-4H3/q+1 CH$LINK: CAS 48042-45-1 CH$LINK: INCHIKEY YIOJGTBNHQAVBO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935201.txt b/BAFG/MSBNK-BAFG-CSL26052935201.txt index c2c47756900..a498b09e286 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935201.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935201.txt @@ -14,6 +14,7 @@ CH$SMILES: C[N+](C)(CC=C)CC=C CH$IUPAC: InChI=1S/C8H16N/c1-5-7-9(3,4)8-6-2/h5-6H,1-2,7-8H2,3-4H3/q+1 CH$LINK: CAS 48042-45-1 CH$LINK: INCHIKEY YIOJGTBNHQAVBO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935202.txt b/BAFG/MSBNK-BAFG-CSL26052935202.txt index f0859e7f1fc..97395c605f8 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935202.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935202.txt @@ -14,6 +14,7 @@ CH$SMILES: C[N+](C)(CC=C)CC=C CH$IUPAC: InChI=1S/C8H16N/c1-5-7-9(3,4)8-6-2/h5-6H,1-2,7-8H2,3-4H3/q+1 CH$LINK: CAS 48042-45-1 CH$LINK: INCHIKEY YIOJGTBNHQAVBO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935203.txt b/BAFG/MSBNK-BAFG-CSL26052935203.txt index 710cbeb313f..7c2dfb7e187 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935203.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935203.txt @@ -14,6 +14,7 @@ CH$SMILES: C[N+](C)(CC=C)CC=C CH$IUPAC: InChI=1S/C8H16N/c1-5-7-9(3,4)8-6-2/h5-6H,1-2,7-8H2,3-4H3/q+1 CH$LINK: CAS 48042-45-1 CH$LINK: INCHIKEY YIOJGTBNHQAVBO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935204.txt b/BAFG/MSBNK-BAFG-CSL26052935204.txt index 79c74fc14a3..9974556e032 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935204.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935204.txt @@ -14,6 +14,7 @@ CH$SMILES: C[N+](C)(CC=C)CC=C CH$IUPAC: InChI=1S/C8H16N/c1-5-7-9(3,4)8-6-2/h5-6H,1-2,7-8H2,3-4H3/q+1 CH$LINK: CAS 48042-45-1 CH$LINK: INCHIKEY YIOJGTBNHQAVBO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935205.txt b/BAFG/MSBNK-BAFG-CSL26052935205.txt index 3c62294e8c5..7e1c8538fc6 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935205.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935205.txt @@ -14,6 +14,7 @@ CH$SMILES: C[N+](C)(CC=C)CC=C CH$IUPAC: InChI=1S/C8H16N/c1-5-7-9(3,4)8-6-2/h5-6H,1-2,7-8H2,3-4H3/q+1 CH$LINK: CAS 48042-45-1 CH$LINK: INCHIKEY YIOJGTBNHQAVBO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935206.txt b/BAFG/MSBNK-BAFG-CSL26052935206.txt index eac1b59d9f9..91716fa89bf 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935206.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935206.txt @@ -14,6 +14,7 @@ CH$SMILES: C[N+](C)(CC=C)CC=C CH$IUPAC: InChI=1S/C8H16N/c1-5-7-9(3,4)8-6-2/h5-6H,1-2,7-8H2,3-4H3/q+1 CH$LINK: CAS 48042-45-1 CH$LINK: INCHIKEY YIOJGTBNHQAVBO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935207.txt b/BAFG/MSBNK-BAFG-CSL26052935207.txt index cfeb4b1f0af..218cc6b5c5d 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935207.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935207.txt @@ -14,6 +14,7 @@ CH$SMILES: C[N+](C)(CC=C)CC=C CH$IUPAC: InChI=1S/C8H16N/c1-5-7-9(3,4)8-6-2/h5-6H,1-2,7-8H2,3-4H3/q+1 CH$LINK: CAS 48042-45-1 CH$LINK: INCHIKEY YIOJGTBNHQAVBO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935208.txt b/BAFG/MSBNK-BAFG-CSL26052935208.txt index e1a10475d55..fef1be7b99d 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935208.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935208.txt @@ -14,6 +14,7 @@ CH$SMILES: C[N+](C)(CC=C)CC=C CH$IUPAC: InChI=1S/C8H16N/c1-5-7-9(3,4)8-6-2/h5-6H,1-2,7-8H2,3-4H3/q+1 CH$LINK: CAS 48042-45-1 CH$LINK: INCHIKEY YIOJGTBNHQAVBO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935209.txt b/BAFG/MSBNK-BAFG-CSL26052935209.txt index 63343eee2e7..0edf93718d3 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935209.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935209.txt @@ -14,6 +14,7 @@ CH$SMILES: C[N+](C)(CC=C)CC=C CH$IUPAC: InChI=1S/C8H16N/c1-5-7-9(3,4)8-6-2/h5-6H,1-2,7-8H2,3-4H3/q+1 CH$LINK: CAS 48042-45-1 CH$LINK: INCHIKEY YIOJGTBNHQAVBO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935210.txt b/BAFG/MSBNK-BAFG-CSL26052935210.txt index 2f354cb3652..7c462de00c5 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935210.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935210.txt @@ -14,6 +14,7 @@ CH$SMILES: C[N+](C)(CC=C)CC=C CH$IUPAC: InChI=1S/C8H16N/c1-5-7-9(3,4)8-6-2/h5-6H,1-2,7-8H2,3-4H3/q+1 CH$LINK: CAS 48042-45-1 CH$LINK: INCHIKEY YIOJGTBNHQAVBO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935211.txt b/BAFG/MSBNK-BAFG-CSL26052935211.txt index d9541f54323..1000eced299 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935211.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935211.txt @@ -14,6 +14,7 @@ CH$SMILES: C[N+](C)(CC=C)CC=C CH$IUPAC: InChI=1S/C8H16N/c1-5-7-9(3,4)8-6-2/h5-6H,1-2,7-8H2,3-4H3/q+1 CH$LINK: CAS 48042-45-1 CH$LINK: INCHIKEY YIOJGTBNHQAVBO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935212.txt b/BAFG/MSBNK-BAFG-CSL26052935212.txt index 08781140d46..efdcc4a828f 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935212.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935212.txt @@ -14,6 +14,7 @@ CH$SMILES: C[N+](C)(CC=C)CC=C CH$IUPAC: InChI=1S/C8H16N/c1-5-7-9(3,4)8-6-2/h5-6H,1-2,7-8H2,3-4H3/q+1 CH$LINK: CAS 48042-45-1 CH$LINK: INCHIKEY YIOJGTBNHQAVBO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935213.txt b/BAFG/MSBNK-BAFG-CSL26052935213.txt index 1b040c3eebe..1e9b093dbcf 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935213.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935213.txt @@ -14,6 +14,7 @@ CH$SMILES: C[N+](C)(CC=C)CC=C CH$IUPAC: InChI=1S/C8H16N/c1-5-7-9(3,4)8-6-2/h5-6H,1-2,7-8H2,3-4H3/q+1 CH$LINK: CAS 48042-45-1 CH$LINK: INCHIKEY YIOJGTBNHQAVBO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935214.txt b/BAFG/MSBNK-BAFG-CSL26052935214.txt index eb9baf519bf..198b14b2ee9 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935214.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935214.txt @@ -14,6 +14,7 @@ CH$SMILES: C[N+](C)(CC=C)CC=C CH$IUPAC: InChI=1S/C8H16N/c1-5-7-9(3,4)8-6-2/h5-6H,1-2,7-8H2,3-4H3/q+1 CH$LINK: CAS 48042-45-1 CH$LINK: INCHIKEY YIOJGTBNHQAVBO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935215.txt b/BAFG/MSBNK-BAFG-CSL26052935215.txt index 274d219ef48..035c23b1ef6 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935215.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935215.txt @@ -14,6 +14,7 @@ CH$SMILES: C[N+](C)(CC=C)CC=C CH$IUPAC: InChI=1S/C8H16N/c1-5-7-9(3,4)8-6-2/h5-6H,1-2,7-8H2,3-4H3/q+1 CH$LINK: CAS 48042-45-1 CH$LINK: INCHIKEY YIOJGTBNHQAVBO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000503; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Quaternary ammonium salts AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935216.txt b/BAFG/MSBNK-BAFG-CSL26052935216.txt index 38823797066..c339e1a35ee 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935216.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935216.txt @@ -14,6 +14,7 @@ CH$SMILES: C(#N)C(C(=O)N)(Br)Br CH$IUPAC: InChI=1S/C3H2Br2N2O/c4-3(5,1-6)2(7)8/h(H2,7,8) CH$LINK: CAS 10222-01-2 CH$LINK: INCHIKEY UUIVKBHZENILKB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001093; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Carboxylic acid derivatives AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935217.txt b/BAFG/MSBNK-BAFG-CSL26052935217.txt index f8db4c95dc6..81b7e56b95c 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935217.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935217.txt @@ -14,6 +14,7 @@ CH$SMILES: C(CC(CBr)(C#N)Br)C#N CH$IUPAC: InChI=1S/C6H6Br2N2/c7-4-6(8,5-10)2-1-3-9/h1-2,4H2 CH$LINK: CAS 35691-65-7 CH$LINK: INCHIKEY DHVLDKHFGIVEIP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004504; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Organic cyanides AC$INSTRUMENT: TripleTOF 5600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935218.txt b/BAFG/MSBNK-BAFG-CSL26052935218.txt index 42f683d590e..7b648e71954 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935218.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935218.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(=C)C(=O)OCC1CO1 CH$IUPAC: InChI=1S/C7H10O3/c1-5(2)7(8)10-4-6-3-9-6/h6H,1,3-4H2,2H3 CH$LINK: CAS 106-91-2 CH$LINK: INCHIKEY VOZRXNHHFUQHIL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001093; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Carboxylic acid derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935219.txt b/BAFG/MSBNK-BAFG-CSL26052935219.txt index 8be622c5288..d240078afd6 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935219.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935219.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(=C)C(=O)OCC1CO1 CH$IUPAC: InChI=1S/C7H10O3/c1-5(2)7(8)10-4-6-3-9-6/h6H,1,3-4H2,2H3 CH$LINK: CAS 106-91-2 CH$LINK: INCHIKEY VOZRXNHHFUQHIL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001093; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Carboxylic acid derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935220.txt b/BAFG/MSBNK-BAFG-CSL26052935220.txt index 0277e7d6a2e..24286912290 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935220.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935220.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(=C)C(=O)OCC1CO1 CH$IUPAC: InChI=1S/C7H10O3/c1-5(2)7(8)10-4-6-3-9-6/h6H,1,3-4H2,2H3 CH$LINK: CAS 106-91-2 CH$LINK: INCHIKEY VOZRXNHHFUQHIL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001093; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Carboxylic acid derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935221.txt b/BAFG/MSBNK-BAFG-CSL26052935221.txt index e1ea62996d3..cbaeb3067cc 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935221.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935221.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(=C)C(=O)OCC1CO1 CH$IUPAC: InChI=1S/C7H10O3/c1-5(2)7(8)10-4-6-3-9-6/h6H,1,3-4H2,2H3 CH$LINK: CAS 106-91-2 CH$LINK: INCHIKEY VOZRXNHHFUQHIL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001093; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Carboxylic acid derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935222.txt b/BAFG/MSBNK-BAFG-CSL26052935222.txt index 6ceb0f24b86..6673951f206 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935222.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935222.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(=C)C(=O)OCC1CO1 CH$IUPAC: InChI=1S/C7H10O3/c1-5(2)7(8)10-4-6-3-9-6/h6H,1,3-4H2,2H3 CH$LINK: CAS 106-91-2 CH$LINK: INCHIKEY VOZRXNHHFUQHIL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001093; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Carboxylic acid derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935223.txt b/BAFG/MSBNK-BAFG-CSL26052935223.txt index 66c46250b11..0f1fb40a62f 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935223.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935223.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(=C)C(=O)OCC1CO1 CH$IUPAC: InChI=1S/C7H10O3/c1-5(2)7(8)10-4-6-3-9-6/h6H,1,3-4H2,2H3 CH$LINK: CAS 106-91-2 CH$LINK: INCHIKEY VOZRXNHHFUQHIL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001093; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Carboxylic acid derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935224.txt b/BAFG/MSBNK-BAFG-CSL26052935224.txt index b0b84e8417a..3a3c3700347 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935224.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935224.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(=C)C(=O)OCC1CO1 CH$IUPAC: InChI=1S/C7H10O3/c1-5(2)7(8)10-4-6-3-9-6/h6H,1,3-4H2,2H3 CH$LINK: CAS 106-91-2 CH$LINK: INCHIKEY VOZRXNHHFUQHIL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001093; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Carboxylic acid derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935225.txt b/BAFG/MSBNK-BAFG-CSL26052935225.txt index d15e04b02bf..2ab7d72ff86 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935225.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935225.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(=C)C(=O)OCC1CO1 CH$IUPAC: InChI=1S/C7H10O3/c1-5(2)7(8)10-4-6-3-9-6/h6H,1,3-4H2,2H3 CH$LINK: CAS 106-91-2 CH$LINK: INCHIKEY VOZRXNHHFUQHIL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001093; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Carboxylic acid derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935226.txt b/BAFG/MSBNK-BAFG-CSL26052935226.txt index 968ef080250..b29a202c71f 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935226.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935226.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(=C)C(=O)OCC1CO1 CH$IUPAC: InChI=1S/C7H10O3/c1-5(2)7(8)10-4-6-3-9-6/h6H,1,3-4H2,2H3 CH$LINK: CAS 106-91-2 CH$LINK: INCHIKEY VOZRXNHHFUQHIL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001093; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Carboxylic acid derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935227.txt b/BAFG/MSBNK-BAFG-CSL26052935227.txt index 84d3b6b7187..8d836991d55 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935227.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935227.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(=C)C(=O)OCC1CO1 CH$IUPAC: InChI=1S/C7H10O3/c1-5(2)7(8)10-4-6-3-9-6/h6H,1,3-4H2,2H3 CH$LINK: CAS 106-91-2 CH$LINK: INCHIKEY VOZRXNHHFUQHIL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001093; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Carboxylic acid derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935228.txt b/BAFG/MSBNK-BAFG-CSL26052935228.txt index b3ddb11bbd1..4005fd5a730 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935228.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935228.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(=C)C(=O)OCC1CO1 CH$IUPAC: InChI=1S/C7H10O3/c1-5(2)7(8)10-4-6-3-9-6/h6H,1,3-4H2,2H3 CH$LINK: CAS 106-91-2 CH$LINK: INCHIKEY VOZRXNHHFUQHIL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001093; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Carboxylic acid derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935229.txt b/BAFG/MSBNK-BAFG-CSL26052935229.txt index faadb5ed3e8..9eb8467da91 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935229.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935229.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(=C)C(=O)OCC1CO1 CH$IUPAC: InChI=1S/C7H10O3/c1-5(2)7(8)10-4-6-3-9-6/h6H,1,3-4H2,2H3 CH$LINK: CAS 106-91-2 CH$LINK: INCHIKEY VOZRXNHHFUQHIL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001093; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Carboxylic acid derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935230.txt b/BAFG/MSBNK-BAFG-CSL26052935230.txt index c3668c34da8..d0cff5ed666 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935230.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935230.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(=C)C(=O)OCC1CO1 CH$IUPAC: InChI=1S/C7H10O3/c1-5(2)7(8)10-4-6-3-9-6/h6H,1,3-4H2,2H3 CH$LINK: CAS 106-91-2 CH$LINK: INCHIKEY VOZRXNHHFUQHIL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001093; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Carboxylic acid derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935231.txt b/BAFG/MSBNK-BAFG-CSL26052935231.txt index d1681b23d18..00ac686755b 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935231.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935231.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(=C)C(=O)OCC1CO1 CH$IUPAC: InChI=1S/C7H10O3/c1-5(2)7(8)10-4-6-3-9-6/h6H,1,3-4H2,2H3 CH$LINK: CAS 106-91-2 CH$LINK: INCHIKEY VOZRXNHHFUQHIL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001093; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Carboxylic acid derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935232.txt b/BAFG/MSBNK-BAFG-CSL26052935232.txt index 3ae36167703..2726f4865a2 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935232.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935232.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(=C)C(=O)OCC1CO1 CH$IUPAC: InChI=1S/C7H10O3/c1-5(2)7(8)10-4-6-3-9-6/h6H,1,3-4H2,2H3 CH$LINK: CAS 106-91-2 CH$LINK: INCHIKEY VOZRXNHHFUQHIL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001093; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Carboxylic acid derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935233.txt b/BAFG/MSBNK-BAFG-CSL26052935233.txt index 69f57f858f8..d9ab1c3d476 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935233.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935233.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(=C)C(=O)OCC1CO1 CH$IUPAC: InChI=1S/C7H10O3/c1-5(2)7(8)10-4-6-3-9-6/h6H,1,3-4H2,2H3 CH$LINK: CAS 106-91-2 CH$LINK: INCHIKEY VOZRXNHHFUQHIL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001093; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Carboxylic acid derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935234.txt b/BAFG/MSBNK-BAFG-CSL26052935234.txt index 545b3c4f9a0..8a9ecb61a06 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935234.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935234.txt @@ -14,6 +14,7 @@ CH$SMILES: CCC(C)(C#CC(C)(CC)O)O CH$IUPAC: InChI=1S/C10H18O2/c1-5-9(3,11)7-8-10(4,12)6-2/h11-12H,5-6H2,1-4H3 CH$LINK: CAS 78-66-0 CH$LINK: INCHIKEY NUYADIDKTLPDGG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935235.txt b/BAFG/MSBNK-BAFG-CSL26052935235.txt index 6f9a155d750..584898711f1 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935235.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935235.txt @@ -14,6 +14,7 @@ CH$SMILES: CCC(C)(C#CC(C)(CC)O)O CH$IUPAC: InChI=1S/C10H18O2/c1-5-9(3,11)7-8-10(4,12)6-2/h11-12H,5-6H2,1-4H3 CH$LINK: CAS 78-66-0 CH$LINK: INCHIKEY NUYADIDKTLPDGG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935236.txt b/BAFG/MSBNK-BAFG-CSL26052935236.txt index 4cd38d7a2fd..3610dfdf1d5 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935236.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935236.txt @@ -14,6 +14,7 @@ CH$SMILES: CCC(C)(C#CC(C)(CC)O)O CH$IUPAC: InChI=1S/C10H18O2/c1-5-9(3,11)7-8-10(4,12)6-2/h11-12H,5-6H2,1-4H3 CH$LINK: CAS 78-66-0 CH$LINK: INCHIKEY NUYADIDKTLPDGG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935237.txt b/BAFG/MSBNK-BAFG-CSL26052935237.txt index 62fb91b8c1f..303e357324b 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935237.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935237.txt @@ -14,6 +14,7 @@ CH$SMILES: CCC(C)(C#CC(C)(CC)O)O CH$IUPAC: InChI=1S/C10H18O2/c1-5-9(3,11)7-8-10(4,12)6-2/h11-12H,5-6H2,1-4H3 CH$LINK: CAS 78-66-0 CH$LINK: INCHIKEY NUYADIDKTLPDGG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935238.txt b/BAFG/MSBNK-BAFG-CSL26052935238.txt index e8a141aad1a..f33779b8c86 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935238.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935238.txt @@ -14,6 +14,7 @@ CH$SMILES: CCC(C)(C#CC(C)(CC)O)O CH$IUPAC: InChI=1S/C10H18O2/c1-5-9(3,11)7-8-10(4,12)6-2/h11-12H,5-6H2,1-4H3 CH$LINK: CAS 78-66-0 CH$LINK: INCHIKEY NUYADIDKTLPDGG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935239.txt b/BAFG/MSBNK-BAFG-CSL26052935239.txt index e61169f2214..c77ddddaa00 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935239.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935239.txt @@ -14,6 +14,7 @@ CH$SMILES: CCC(C)(C#CC(C)(CC)O)O CH$IUPAC: InChI=1S/C10H18O2/c1-5-9(3,11)7-8-10(4,12)6-2/h11-12H,5-6H2,1-4H3 CH$LINK: CAS 78-66-0 CH$LINK: INCHIKEY NUYADIDKTLPDGG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935240.txt b/BAFG/MSBNK-BAFG-CSL26052935240.txt index 94f61bdd566..7a9106e1a26 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935240.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935240.txt @@ -14,6 +14,7 @@ CH$SMILES: CCC(C)(C#CC(C)(CC)O)O CH$IUPAC: InChI=1S/C10H18O2/c1-5-9(3,11)7-8-10(4,12)6-2/h11-12H,5-6H2,1-4H3 CH$LINK: CAS 78-66-0 CH$LINK: INCHIKEY NUYADIDKTLPDGG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935241.txt b/BAFG/MSBNK-BAFG-CSL26052935241.txt index d6ae24c64c0..2918b87fc1c 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935241.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935241.txt @@ -14,6 +14,7 @@ CH$SMILES: CCC(C)(C#CC(C)(CC)O)O CH$IUPAC: InChI=1S/C10H18O2/c1-5-9(3,11)7-8-10(4,12)6-2/h11-12H,5-6H2,1-4H3 CH$LINK: CAS 78-66-0 CH$LINK: INCHIKEY NUYADIDKTLPDGG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935242.txt b/BAFG/MSBNK-BAFG-CSL26052935242.txt index e3e973c9f96..a52303e913a 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935242.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935242.txt @@ -14,6 +14,7 @@ CH$SMILES: CCC(C)(C#CC(C)(CC)O)O CH$IUPAC: InChI=1S/C10H18O2/c1-5-9(3,11)7-8-10(4,12)6-2/h11-12H,5-6H2,1-4H3 CH$LINK: CAS 78-66-0 CH$LINK: INCHIKEY NUYADIDKTLPDGG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935243.txt b/BAFG/MSBNK-BAFG-CSL26052935243.txt index 43f6a86b86c..1f4bc1fc704 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935243.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935243.txt @@ -14,6 +14,7 @@ CH$SMILES: CCC(C)(C#CC(C)(CC)O)O CH$IUPAC: InChI=1S/C10H18O2/c1-5-9(3,11)7-8-10(4,12)6-2/h11-12H,5-6H2,1-4H3 CH$LINK: CAS 78-66-0 CH$LINK: INCHIKEY NUYADIDKTLPDGG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935244.txt b/BAFG/MSBNK-BAFG-CSL26052935244.txt index 2b6351ebe6e..03af4853465 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935244.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935244.txt @@ -14,6 +14,7 @@ CH$SMILES: CCC(C)(C#CC(C)(CC)O)O CH$IUPAC: InChI=1S/C10H18O2/c1-5-9(3,11)7-8-10(4,12)6-2/h11-12H,5-6H2,1-4H3 CH$LINK: CAS 78-66-0 CH$LINK: INCHIKEY NUYADIDKTLPDGG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935245.txt b/BAFG/MSBNK-BAFG-CSL26052935245.txt index 8f627a08211..b8a6c8c1b23 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935245.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935245.txt @@ -14,6 +14,7 @@ CH$SMILES: CCC(C)(C#CC(C)(CC)O)O CH$IUPAC: InChI=1S/C10H18O2/c1-5-9(3,11)7-8-10(4,12)6-2/h11-12H,5-6H2,1-4H3 CH$LINK: CAS 78-66-0 CH$LINK: INCHIKEY NUYADIDKTLPDGG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935248.txt b/BAFG/MSBNK-BAFG-CSL26052935248.txt index 1137a316bce..68c68a529a0 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935248.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935248.txt @@ -14,6 +14,7 @@ CH$SMILES: CCC1=C(C2=CC=CC=C2O1)C(=O)C3=CC(=C(C(=C3)Br)O)Br CH$IUPAC: InChI=1S/C17H12Br2O3/c1-2-13-15(10-5-3-4-6-14(10)22-13)16(20)9-7-11(18)17(21)12(19)8-9/h3-8,21H,2H2,1H3 CH$LINK: CAS 3562-84-3 CH$LINK: INCHIKEY WHQCHUCQKNIQEC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935249.txt b/BAFG/MSBNK-BAFG-CSL26052935249.txt index 41f13c4fc10..00102e58d58 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935249.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935249.txt @@ -14,6 +14,7 @@ CH$SMILES: CCC1=C(C2=CC=CC=C2O1)C(=O)C3=CC(=C(C(=C3)Br)O)Br CH$IUPAC: InChI=1S/C17H12Br2O3/c1-2-13-15(10-5-3-4-6-14(10)22-13)16(20)9-7-11(18)17(21)12(19)8-9/h3-8,21H,2H2,1H3 CH$LINK: CAS 3562-84-3 CH$LINK: INCHIKEY WHQCHUCQKNIQEC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935250.txt b/BAFG/MSBNK-BAFG-CSL26052935250.txt index 76b9f0528d0..65d2ebd805c 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935250.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935250.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)(C(=O)O)O/N=C(/C1=CSC(=N1)N)\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3) CH$IUPAC: InChI=1S/C22H22N6O7S2/c1-22(2,20(33)34)35-26-13(12-10-37-21(23)24-12)16(29)25-14-17(30)28-15(19(31)32)11(9-36-18(14)28)8-27-6-4-3-5-7-27/h3-7,10,14,18H,8-9H2,1-2H3,(H4-,23,24,25,29,31,32,33,34)/b26-13-/t14-,18-/m1/s1 CH$LINK: CAS 72558-82-8 CH$LINK: INCHIKEY ORFOPKXBNMVMKC-DWVKKRMSSA-N +CH$LINK: ChemOnt CHEMONTID:0000162; Organic compounds; Organoheterocyclic compounds; Lactams; Beta lactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935251.txt b/BAFG/MSBNK-BAFG-CSL26052935251.txt index a892c0e06ee..2fbc6c3001c 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935251.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935251.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCC(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@H](CC(=O)N)C(=O)N[C CH$IUPAC: InChI=1S/C72H101N17O26/c1-5-6-7-8-9-10-11-22-53(93)81-44(25-38-31-76-42-20-15-13-17-39(38)42)66(108)84-45(27-52(75)92)67(109)86-48(30-59(102)103)68(110)89-61-37(4)115-72(114)49(26-51(91)40-18-12-14-19-41(40)74)87-71(113)60(35(2)24-56(96)97)88-69(111)50(34-90)82-55(95)32-77-63(105)46(28-57(98)99)83-62(104)36(3)79-65(107)47(29-58(100)101)85-64(106)43(21-16-23-73)80-54(94)33-78-70(61)112/h12-15,17-20,31,35-37,43-50,60-61,76,90H,5-11,16,21-30,32-34,73-74H2,1-4H3,(H2,75,92)(H,77,105)(H,78,112)(H,79,107)(H,80,94)(H,81,93)(H,82,95)(H,83,104)(H,84,108)(H,85,106)(H,86,109)(H,87,113)(H,88,111)(H,89,110)(H,96,97)(H,98,99)(H,100,101)(H,102,103)/t35-,36-,37-,43+,44+,45-,46+,47+,48+,49+,50-,60+,61+/m1/s1 CH$LINK: CAS 103060-53-3 CH$LINK: INCHIKEY DOAKLVKFURWEDJ-QCMAZARJSA-N +CH$LINK: ChemOnt CHEMONTID:0001961; Organic compounds; Organic acids and derivatives; Peptidomimetics; Depsipeptides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935252.txt b/BAFG/MSBNK-BAFG-CSL26052935252.txt index 2fc59b89b31..17360e81494 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935252.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935252.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCC(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@H](CC(=O)N)C(=O)N[C CH$IUPAC: InChI=1S/C72H101N17O26/c1-5-6-7-8-9-10-11-22-53(93)81-44(25-38-31-76-42-20-15-13-17-39(38)42)66(108)84-45(27-52(75)92)67(109)86-48(30-59(102)103)68(110)89-61-37(4)115-72(114)49(26-51(91)40-18-12-14-19-41(40)74)87-71(113)60(35(2)24-56(96)97)88-69(111)50(34-90)82-55(95)32-77-63(105)46(28-57(98)99)83-62(104)36(3)79-65(107)47(29-58(100)101)85-64(106)43(21-16-23-73)80-54(94)33-78-70(61)112/h12-15,17-20,31,35-37,43-50,60-61,76,90H,5-11,16,21-30,32-34,73-74H2,1-4H3,(H2,75,92)(H,77,105)(H,78,112)(H,79,107)(H,80,94)(H,81,93)(H,82,95)(H,83,104)(H,84,108)(H,85,106)(H,86,109)(H,87,113)(H,88,111)(H,89,110)(H,96,97)(H,98,99)(H,100,101)(H,102,103)/t35-,36-,37-,43+,44+,45-,46+,47+,48+,49+,50-,60+,61+/m1/s1 CH$LINK: CAS 103060-53-3 CH$LINK: INCHIKEY DOAKLVKFURWEDJ-QCMAZARJSA-N +CH$LINK: ChemOnt CHEMONTID:0001961; Organic compounds; Organic acids and derivatives; Peptidomimetics; Depsipeptides AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935253.txt b/BAFG/MSBNK-BAFG-CSL26052935253.txt index 135d4b86eac..70f5d53eff4 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935253.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935253.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=CC2=C(S1)NC3=CC=CC=C3N=C2N4CCN(CC4)C CH$IUPAC: InChI=1S/C17H20N4S/c1-12-11-13-16(21-9-7-20(2)8-10-21)18-14-5-3-4-6-15(14)19-17(13)22-12/h3-6,11,19H,7-10H2,1-2H3 CH$LINK: CAS 132539-06-1 CH$LINK: INCHIKEY KVWDHTXUZHCGIO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000295; Organic compounds; Organoheterocyclic compounds; Benzodiazepines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935254.txt b/BAFG/MSBNK-BAFG-CSL26052935254.txt index 7ebd557cc0e..2bd97d33401 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935254.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935254.txt @@ -14,6 +14,7 @@ CH$SMILES: C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H] CH$IUPAC: InChI=1S/C23H45N5O14/c24-2-7-13(32)15(34)10(27)21(37-7)41-19-9(4-30)39-23(17(19)36)42-20-12(31)5(25)1-6(26)18(20)40-22-11(28)16(35)14(33)8(3-29)38-22/h5-23,29-36H,1-4,24-28H2/t5-,6+,7+,8-,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+/m1/s1 CH$LINK: CAS 7542-37-2 CH$LINK: INCHIKEY UOZODPSAJZTQNH-LSWIJEOBSA-N +CH$LINK: ChemOnt CHEMONTID:0000011; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbohydrates and carbohydrate conjugates AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935255.txt b/BAFG/MSBNK-BAFG-CSL26052935255.txt index b30485f7d40..308d0ba99f0 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935255.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935255.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC2=C3C=C4C=C2OC5=C(C CH$IUPAC: InChI=1S/C88H97Cl2N9O33/c1-3-4-5-6-7-8-9-10-60(108)94-68-74(113)71(110)58(32-101)129-87(68)132-78-55-26-40-27-56(78)126-52-18-14-38(24-47(52)90)77(131-86-67(92-34(2)103)73(112)70(109)57(31-100)128-86)69-84(121)98-66(85(122)123)45-29-42(105)30-54(127-88-76(115)75(114)72(111)59(33-102)130-88)61(45)44-23-37(13-15-49(44)106)63(81(118)99-69)96-83(120)65(40)97-82(119)64-39-21-41(104)28-43(22-39)124-53-25-36(12-16-50(53)107)62(91)80(117)93-48(79(116)95-64)20-35-11-17-51(125-55)46(89)19-35/h11-19,21-30,48,57-59,62-77,86-88,100-102,104-107,109-115H,3-10,20,31-33,91H2,1-2H3,(H,92,103)(H,93,117)(H,94,108)(H,95,116)(H,96,120)(H,97,119)(H,98,121)(H,99,118)(H,122,123)/t48-,57-,58-,59-,62-,63-,64+,65-,66+,67-,68-,69+,70-,71-,72-,73-,74-,75+,76+,77-,86+,87+,88?/m1/s1 CH$LINK: CAS 61036-62-2 CH$LINK: INCHIKEY BJNLLBUOHPVGFT-CAYRISATSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935256.txt b/BAFG/MSBNK-BAFG-CSL26052935256.txt index 13249c6ddbf..aa9d764f087 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935256.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935256.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCCCCCCCC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC2=C3C=C4C=C2OC5=C(C CH$IUPAC: InChI=1S/C88H97Cl2N9O33/c1-3-4-5-6-7-8-9-10-60(108)94-68-74(113)71(110)58(32-101)129-87(68)132-78-55-26-40-27-56(78)126-52-18-14-38(24-47(52)90)77(131-86-67(92-34(2)103)73(112)70(109)57(31-100)128-86)69-84(121)98-66(85(122)123)45-29-42(105)30-54(127-88-76(115)75(114)72(111)59(33-102)130-88)61(45)44-23-37(13-15-49(44)106)63(81(118)99-69)96-83(120)65(40)97-82(119)64-39-21-41(104)28-43(22-39)124-53-25-36(12-16-50(53)107)62(91)80(117)93-48(79(116)95-64)20-35-11-17-51(125-55)46(89)19-35/h11-19,21-30,48,57-59,62-77,86-88,100-102,104-107,109-115H,3-10,20,31-33,91H2,1-2H3,(H,92,103)(H,93,117)(H,94,108)(H,95,116)(H,96,120)(H,97,119)(H,98,121)(H,99,118)(H,122,123)/t48-,57-,58-,59-,62-,63-,64+,65-,66+,67-,68-,69+,70-,71-,72-,73-,74-,75+,76+,77-,86+,87+,88?/m1/s1 CH$LINK: CAS 61036-62-2 CH$LINK: INCHIKEY BJNLLBUOHPVGFT-CAYRISATSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935257.txt b/BAFG/MSBNK-BAFG-CSL26052935257.txt index 68a035e6e68..e42689079ec 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935257.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935257.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2) CH$IUPAC: InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1 CH$LINK: CAS 114-07-8 CH$LINK: INCHIKEY ULGZDMOVFRHVEP-RWJQBGPGSA-N +CH$LINK: ChemOnt CHEMONTID:0000011; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbohydrates and carbohydrate conjugates AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935258.txt b/BAFG/MSBNK-BAFG-CSL26052935258.txt index ffa722a97bc..90b96303533 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935258.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935258.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2) CH$IUPAC: InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1 CH$LINK: CAS 114-07-8 CH$LINK: INCHIKEY ULGZDMOVFRHVEP-RWJQBGPGSA-N +CH$LINK: ChemOnt CHEMONTID:0000011; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbohydrates and carbohydrate conjugates AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935259.txt b/BAFG/MSBNK-BAFG-CSL26052935259.txt index 3f82167e977..b9b73d9f9f6 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935259.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935259.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2) CH$IUPAC: InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1 CH$LINK: CAS 114-07-8 CH$LINK: INCHIKEY ULGZDMOVFRHVEP-RWJQBGPGSA-N +CH$LINK: ChemOnt CHEMONTID:0000011; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbohydrates and carbohydrate conjugates AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935260.txt b/BAFG/MSBNK-BAFG-CSL26052935260.txt index eedcb1945d0..b116502289c 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935260.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935260.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2) CH$IUPAC: InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1 CH$LINK: CAS 114-07-8 CH$LINK: INCHIKEY ULGZDMOVFRHVEP-RWJQBGPGSA-N +CH$LINK: ChemOnt CHEMONTID:0000011; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbohydrates and carbohydrate conjugates AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935261.txt b/BAFG/MSBNK-BAFG-CSL26052935261.txt index 23146529c0c..262d6521830 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935261.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935261.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2) CH$IUPAC: InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1 CH$LINK: CAS 114-07-8 CH$LINK: INCHIKEY ULGZDMOVFRHVEP-RWJQBGPGSA-N +CH$LINK: ChemOnt CHEMONTID:0000011; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbohydrates and carbohydrate conjugates AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935262.txt b/BAFG/MSBNK-BAFG-CSL26052935262.txt index 4242598c06c..e340595d4c4 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935262.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935262.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2) CH$IUPAC: InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1 CH$LINK: CAS 114-07-8 CH$LINK: INCHIKEY ULGZDMOVFRHVEP-RWJQBGPGSA-N +CH$LINK: ChemOnt CHEMONTID:0000011; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbohydrates and carbohydrate conjugates AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935263.txt b/BAFG/MSBNK-BAFG-CSL26052935263.txt index 12e74b99e7b..0ff5fa56c22 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935263.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935263.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2) CH$IUPAC: InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1 CH$LINK: CAS 114-07-8 CH$LINK: INCHIKEY ULGZDMOVFRHVEP-RWJQBGPGSA-N +CH$LINK: ChemOnt CHEMONTID:0000011; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbohydrates and carbohydrate conjugates AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935264.txt b/BAFG/MSBNK-BAFG-CSL26052935264.txt index 9ba9f50252e..d214828c3a5 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935264.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935264.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2) CH$IUPAC: InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1 CH$LINK: CAS 114-07-8 CH$LINK: INCHIKEY ULGZDMOVFRHVEP-RWJQBGPGSA-N +CH$LINK: ChemOnt CHEMONTID:0000011; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbohydrates and carbohydrate conjugates AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935265.txt b/BAFG/MSBNK-BAFG-CSL26052935265.txt index 6c6a1d46afe..35b86ed9c0d 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935265.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935265.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2) CH$IUPAC: InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1 CH$LINK: CAS 114-07-8 CH$LINK: INCHIKEY ULGZDMOVFRHVEP-RWJQBGPGSA-N +CH$LINK: ChemOnt CHEMONTID:0000011; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbohydrates and carbohydrate conjugates AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935266.txt b/BAFG/MSBNK-BAFG-CSL26052935266.txt index 7599f6e1a40..18ff5523849 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935266.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935266.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2) CH$IUPAC: InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1 CH$LINK: CAS 114-07-8 CH$LINK: INCHIKEY ULGZDMOVFRHVEP-RWJQBGPGSA-N +CH$LINK: ChemOnt CHEMONTID:0000011; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbohydrates and carbohydrate conjugates AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935267.txt b/BAFG/MSBNK-BAFG-CSL26052935267.txt index 159ba83367e..1d10aba1f85 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935267.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935267.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2) CH$IUPAC: InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1 CH$LINK: CAS 114-07-8 CH$LINK: INCHIKEY ULGZDMOVFRHVEP-RWJQBGPGSA-N +CH$LINK: ChemOnt CHEMONTID:0000011; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbohydrates and carbohydrate conjugates AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935268.txt b/BAFG/MSBNK-BAFG-CSL26052935268.txt index 28edd936b01..9bd3fa8e6e2 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935268.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935268.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2) CH$IUPAC: InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1 CH$LINK: CAS 114-07-8 CH$LINK: INCHIKEY ULGZDMOVFRHVEP-RWJQBGPGSA-N +CH$LINK: ChemOnt CHEMONTID:0000011; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbohydrates and carbohydrate conjugates AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935269.txt b/BAFG/MSBNK-BAFG-CSL26052935269.txt index 605e2187e1b..b1c22868629 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935269.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935269.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2) CH$IUPAC: InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1 CH$LINK: CAS 114-07-8 CH$LINK: INCHIKEY ULGZDMOVFRHVEP-RWJQBGPGSA-N +CH$LINK: ChemOnt CHEMONTID:0000011; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbohydrates and carbohydrate conjugates AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935270.txt b/BAFG/MSBNK-BAFG-CSL26052935270.txt index d730b3931b0..bbddb3558ea 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935270.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935270.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2) CH$IUPAC: InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1 CH$LINK: CAS 114-07-8 CH$LINK: INCHIKEY ULGZDMOVFRHVEP-RWJQBGPGSA-N +CH$LINK: ChemOnt CHEMONTID:0000011; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbohydrates and carbohydrate conjugates AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935271.txt b/BAFG/MSBNK-BAFG-CSL26052935271.txt index 8b77a776913..bda5a984843 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935271.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935271.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2) CH$IUPAC: InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1 CH$LINK: CAS 114-07-8 CH$LINK: INCHIKEY ULGZDMOVFRHVEP-RWJQBGPGSA-N +CH$LINK: ChemOnt CHEMONTID:0000011; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbohydrates and carbohydrate conjugates AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935272.txt b/BAFG/MSBNK-BAFG-CSL26052935272.txt index 14ac1c65f79..5abf636cd47 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935272.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935272.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2) CH$IUPAC: InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1 CH$LINK: CAS 114-07-8 CH$LINK: INCHIKEY ULGZDMOVFRHVEP-RWJQBGPGSA-N +CH$LINK: ChemOnt CHEMONTID:0000011; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbohydrates and carbohydrate conjugates AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935273.txt b/BAFG/MSBNK-BAFG-CSL26052935273.txt index 200b4b5adfc..5b40439157e 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935273.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935273.txt @@ -14,6 +14,7 @@ CH$SMILES: COC1=CC=CC=C1OCCNCC(COC2=CC=CC3=C2C4=CC=CC=C4N3)O CH$IUPAC: InChI=1S/C24H26N2O4/c1-28-21-10-4-5-11-22(21)29-14-13-25-15-17(27)16-30-23-12-6-9-20-24(23)18-7-2-3-8-19(18)26-20/h2-12,17,25-27H,13-16H2,1H3 CH$LINK: CAS 72956-09-3 CH$LINK: INCHIKEY OGHNVEJMJSYVRP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000210; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Carbazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935274.txt b/BAFG/MSBNK-BAFG-CSL26052935274.txt index 31ed8e0659a..641d5ec9fc5 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935274.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935274.txt @@ -14,6 +14,7 @@ CH$SMILES: COC1=CC=CC=C1OCCNCC(COC2=CC=CC3=C2C4=CC=CC=C4N3)O CH$IUPAC: InChI=1S/C24H26N2O4/c1-28-21-10-4-5-11-22(21)29-14-13-25-15-17(27)16-30-23-12-6-9-20-24(23)18-7-2-3-8-19(18)26-20/h2-12,17,25-27H,13-16H2,1H3 CH$LINK: CAS 72956-09-3 CH$LINK: INCHIKEY OGHNVEJMJSYVRP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000210; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Carbazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935275.txt b/BAFG/MSBNK-BAFG-CSL26052935275.txt index 5eab7007141..2f8701b8779 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935275.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935275.txt @@ -14,6 +14,7 @@ CH$SMILES: COC1=CC=CC=C1OCCNCC(COC2=CC=CC3=C2C4=CC=CC=C4N3)O CH$IUPAC: InChI=1S/C24H26N2O4/c1-28-21-10-4-5-11-22(21)29-14-13-25-15-17(27)16-30-23-12-6-9-20-24(23)18-7-2-3-8-19(18)26-20/h2-12,17,25-27H,13-16H2,1H3 CH$LINK: CAS 72956-09-3 CH$LINK: INCHIKEY OGHNVEJMJSYVRP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000210; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Carbazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935276.txt b/BAFG/MSBNK-BAFG-CSL26052935276.txt index d00f5918fb2..ac85bccee9f 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935276.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935276.txt @@ -14,6 +14,7 @@ CH$SMILES: COC1=CC=CC=C1OCCNCC(COC2=CC=CC3=C2C4=CC=CC=C4N3)O CH$IUPAC: InChI=1S/C24H26N2O4/c1-28-21-10-4-5-11-22(21)29-14-13-25-15-17(27)16-30-23-12-6-9-20-24(23)18-7-2-3-8-19(18)26-20/h2-12,17,25-27H,13-16H2,1H3 CH$LINK: CAS 72956-09-3 CH$LINK: INCHIKEY OGHNVEJMJSYVRP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000210; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Carbazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935277.txt b/BAFG/MSBNK-BAFG-CSL26052935277.txt index b531cb2c1bf..4588f01140d 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935277.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935277.txt @@ -14,6 +14,7 @@ CH$SMILES: COC1=CC=CC=C1OCCNCC(COC2=CC=CC3=C2C4=CC=CC=C4N3)O CH$IUPAC: InChI=1S/C24H26N2O4/c1-28-21-10-4-5-11-22(21)29-14-13-25-15-17(27)16-30-23-12-6-9-20-24(23)18-7-2-3-8-19(18)26-20/h2-12,17,25-27H,13-16H2,1H3 CH$LINK: CAS 72956-09-3 CH$LINK: INCHIKEY OGHNVEJMJSYVRP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000210; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Carbazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935278.txt b/BAFG/MSBNK-BAFG-CSL26052935278.txt index c5ac08e78b8..2d6331186fc 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935278.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935278.txt @@ -14,6 +14,7 @@ CH$SMILES: COC1=CC=CC=C1OCCNCC(COC2=CC=CC3=C2C4=CC=CC=C4N3)O CH$IUPAC: InChI=1S/C24H26N2O4/c1-28-21-10-4-5-11-22(21)29-14-13-25-15-17(27)16-30-23-12-6-9-20-24(23)18-7-2-3-8-19(18)26-20/h2-12,17,25-27H,13-16H2,1H3 CH$LINK: CAS 72956-09-3 CH$LINK: INCHIKEY OGHNVEJMJSYVRP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000210; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Carbazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935279.txt b/BAFG/MSBNK-BAFG-CSL26052935279.txt index abe8ad775bf..081e8d37504 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935279.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935279.txt @@ -14,6 +14,7 @@ CH$SMILES: COC1=CC=CC=C1OCCNCC(COC2=CC=CC3=C2C4=CC=CC=C4N3)O CH$IUPAC: InChI=1S/C24H26N2O4/c1-28-21-10-4-5-11-22(21)29-14-13-25-15-17(27)16-30-23-12-6-9-20-24(23)18-7-2-3-8-19(18)26-20/h2-12,17,25-27H,13-16H2,1H3 CH$LINK: CAS 72956-09-3 CH$LINK: INCHIKEY OGHNVEJMJSYVRP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000210; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Carbazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935280.txt b/BAFG/MSBNK-BAFG-CSL26052935280.txt index 76839e203b6..c727db55ecf 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935280.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935280.txt @@ -14,6 +14,7 @@ CH$SMILES: COC1=CC=CC=C1OCCNCC(COC2=CC=CC3=C2C4=CC=CC=C4N3)O CH$IUPAC: InChI=1S/C24H26N2O4/c1-28-21-10-4-5-11-22(21)29-14-13-25-15-17(27)16-30-23-12-6-9-20-24(23)18-7-2-3-8-19(18)26-20/h2-12,17,25-27H,13-16H2,1H3 CH$LINK: CAS 72956-09-3 CH$LINK: INCHIKEY OGHNVEJMJSYVRP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000210; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Carbazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935281.txt b/BAFG/MSBNK-BAFG-CSL26052935281.txt index e91bee2070f..34a253d47d0 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935281.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935281.txt @@ -14,6 +14,7 @@ CH$SMILES: COC1=CC=CC=C1OCCNCC(COC2=CC=CC3=C2C4=CC=CC=C4N3)O CH$IUPAC: InChI=1S/C24H26N2O4/c1-28-21-10-4-5-11-22(21)29-14-13-25-15-17(27)16-30-23-12-6-9-20-24(23)18-7-2-3-8-19(18)26-20/h2-12,17,25-27H,13-16H2,1H3 CH$LINK: CAS 72956-09-3 CH$LINK: INCHIKEY OGHNVEJMJSYVRP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000210; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Carbazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935282.txt b/BAFG/MSBNK-BAFG-CSL26052935282.txt index c06456e2820..85c136e9550 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935282.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935282.txt @@ -14,6 +14,7 @@ CH$SMILES: COC1=CC=CC=C1OCCNCC(COC2=CC=CC3=C2C4=CC=CC=C4N3)O CH$IUPAC: InChI=1S/C24H26N2O4/c1-28-21-10-4-5-11-22(21)29-14-13-25-15-17(27)16-30-23-12-6-9-20-24(23)18-7-2-3-8-19(18)26-20/h2-12,17,25-27H,13-16H2,1H3 CH$LINK: CAS 72956-09-3 CH$LINK: INCHIKEY OGHNVEJMJSYVRP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000210; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Carbazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935283.txt b/BAFG/MSBNK-BAFG-CSL26052935283.txt index b5a217551ad..b5e5746cd77 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935283.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935283.txt @@ -14,6 +14,7 @@ CH$SMILES: COC1=CC=CC=C1OCCNCC(COC2=CC=CC3=C2C4=CC=CC=C4N3)O CH$IUPAC: InChI=1S/C24H26N2O4/c1-28-21-10-4-5-11-22(21)29-14-13-25-15-17(27)16-30-23-12-6-9-20-24(23)18-7-2-3-8-19(18)26-20/h2-12,17,25-27H,13-16H2,1H3 CH$LINK: CAS 72956-09-3 CH$LINK: INCHIKEY OGHNVEJMJSYVRP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000210; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Carbazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935284.txt b/BAFG/MSBNK-BAFG-CSL26052935284.txt index a109860a416..56949bc4ea1 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935284.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935284.txt @@ -14,6 +14,7 @@ CH$SMILES: COC1=CC=CC=C1OCCNCC(COC2=CC=CC3=C2C4=CC=CC=C4N3)O CH$IUPAC: InChI=1S/C24H26N2O4/c1-28-21-10-4-5-11-22(21)29-14-13-25-15-17(27)16-30-23-12-6-9-20-24(23)18-7-2-3-8-19(18)26-20/h2-12,17,25-27H,13-16H2,1H3 CH$LINK: CAS 72956-09-3 CH$LINK: INCHIKEY OGHNVEJMJSYVRP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000210; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Carbazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935285.txt b/BAFG/MSBNK-BAFG-CSL26052935285.txt index 87fb8fec732..5b581f4df17 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935285.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935285.txt @@ -14,6 +14,7 @@ CH$SMILES: COC1=CC=CC=C1OCCNCC(COC2=CC=CC3=C2C4=CC=CC=C4N3)O CH$IUPAC: InChI=1S/C24H26N2O4/c1-28-21-10-4-5-11-22(21)29-14-13-25-15-17(27)16-30-23-12-6-9-20-24(23)18-7-2-3-8-19(18)26-20/h2-12,17,25-27H,13-16H2,1H3 CH$LINK: CAS 72956-09-3 CH$LINK: INCHIKEY OGHNVEJMJSYVRP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000210; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Carbazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935286.txt b/BAFG/MSBNK-BAFG-CSL26052935286.txt index 442bfe2e74c..ed46de8cc12 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935286.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935286.txt @@ -14,6 +14,7 @@ CH$SMILES: COC1=CC=CC=C1OCCNCC(COC2=CC=CC3=C2C4=CC=CC=C4N3)O CH$IUPAC: InChI=1S/C24H26N2O4/c1-28-21-10-4-5-11-22(21)29-14-13-25-15-17(27)16-30-23-12-6-9-20-24(23)18-7-2-3-8-19(18)26-20/h2-12,17,25-27H,13-16H2,1H3 CH$LINK: CAS 72956-09-3 CH$LINK: INCHIKEY OGHNVEJMJSYVRP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000210; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Carbazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935287.txt b/BAFG/MSBNK-BAFG-CSL26052935287.txt index be8b7540d38..8b35df8d01a 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935287.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935287.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)N)SC1)C(=O)O CH$IUPAC: InChI=1S/C16H17N3O4S/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9/h2-6,10-11,15H,7,17H2,1H3,(H,18,20)(H,22,23)/t10-,11-,15-/m1/s1 CH$LINK: CAS 15686-71-2 CH$LINK: INCHIKEY ZAIPMKNFIOOWCQ-UEKVPHQBSA-N +CH$LINK: ChemOnt CHEMONTID:0000162; Organic compounds; Organoheterocyclic compounds; Lactams; Beta lactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935288.txt b/BAFG/MSBNK-BAFG-CSL26052935288.txt index 58076b3f05e..50ea8d41b32 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935288.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935288.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)N)SC1)C(=O)O CH$IUPAC: InChI=1S/C16H17N3O4S/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9/h2-6,10-11,15H,7,17H2,1H3,(H,18,20)(H,22,23)/t10-,11-,15-/m1/s1 CH$LINK: CAS 15686-71-2 CH$LINK: INCHIKEY ZAIPMKNFIOOWCQ-UEKVPHQBSA-N +CH$LINK: ChemOnt CHEMONTID:0000162; Organic compounds; Organoheterocyclic compounds; Lactams; Beta lactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935289.txt b/BAFG/MSBNK-BAFG-CSL26052935289.txt index 1607e765cc4..103b056ee41 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935289.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935289.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)N)SC1)C(=O)O CH$IUPAC: InChI=1S/C16H17N3O4S/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9/h2-6,10-11,15H,7,17H2,1H3,(H,18,20)(H,22,23)/t10-,11-,15-/m1/s1 CH$LINK: CAS 15686-71-2 CH$LINK: INCHIKEY ZAIPMKNFIOOWCQ-UEKVPHQBSA-N +CH$LINK: ChemOnt CHEMONTID:0000162; Organic compounds; Organoheterocyclic compounds; Lactams; Beta lactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935290.txt b/BAFG/MSBNK-BAFG-CSL26052935290.txt index 227fa76ed0f..1a8d4df72a9 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935290.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935290.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)N)SC1)C(=O)O CH$IUPAC: InChI=1S/C16H17N3O4S/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9/h2-6,10-11,15H,7,17H2,1H3,(H,18,20)(H,22,23)/t10-,11-,15-/m1/s1 CH$LINK: CAS 15686-71-2 CH$LINK: INCHIKEY ZAIPMKNFIOOWCQ-UEKVPHQBSA-N +CH$LINK: ChemOnt CHEMONTID:0000162; Organic compounds; Organoheterocyclic compounds; Lactams; Beta lactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935291.txt b/BAFG/MSBNK-BAFG-CSL26052935291.txt index cadd2aaf440..bd6cccf79de 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935291.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935291.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)N)SC1)C(=O)O CH$IUPAC: InChI=1S/C16H17N3O4S/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9/h2-6,10-11,15H,7,17H2,1H3,(H,18,20)(H,22,23)/t10-,11-,15-/m1/s1 CH$LINK: CAS 15686-71-2 CH$LINK: INCHIKEY ZAIPMKNFIOOWCQ-UEKVPHQBSA-N +CH$LINK: ChemOnt CHEMONTID:0000162; Organic compounds; Organoheterocyclic compounds; Lactams; Beta lactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935292.txt b/BAFG/MSBNK-BAFG-CSL26052935292.txt index 5871b9a6673..dd67e12281b 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935292.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935292.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)N)SC1)C(=O)O CH$IUPAC: InChI=1S/C16H17N3O4S/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9/h2-6,10-11,15H,7,17H2,1H3,(H,18,20)(H,22,23)/t10-,11-,15-/m1/s1 CH$LINK: CAS 15686-71-2 CH$LINK: INCHIKEY ZAIPMKNFIOOWCQ-UEKVPHQBSA-N +CH$LINK: ChemOnt CHEMONTID:0000162; Organic compounds; Organoheterocyclic compounds; Lactams; Beta lactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935293.txt b/BAFG/MSBNK-BAFG-CSL26052935293.txt index 4da716a70d3..c867f141885 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935293.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935293.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)N)SC1)C(=O)O CH$IUPAC: InChI=1S/C16H17N3O4S/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9/h2-6,10-11,15H,7,17H2,1H3,(H,18,20)(H,22,23)/t10-,11-,15-/m1/s1 CH$LINK: CAS 15686-71-2 CH$LINK: INCHIKEY ZAIPMKNFIOOWCQ-UEKVPHQBSA-N +CH$LINK: ChemOnt CHEMONTID:0000162; Organic compounds; Organoheterocyclic compounds; Lactams; Beta lactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935294.txt b/BAFG/MSBNK-BAFG-CSL26052935294.txt index 58b81e6c1f0..28142ed6d50 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935294.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935294.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)N)SC1)C(=O)O CH$IUPAC: InChI=1S/C16H17N3O4S/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9/h2-6,10-11,15H,7,17H2,1H3,(H,18,20)(H,22,23)/t10-,11-,15-/m1/s1 CH$LINK: CAS 15686-71-2 CH$LINK: INCHIKEY ZAIPMKNFIOOWCQ-UEKVPHQBSA-N +CH$LINK: ChemOnt CHEMONTID:0000162; Organic compounds; Organoheterocyclic compounds; Lactams; Beta lactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935295.txt b/BAFG/MSBNK-BAFG-CSL26052935295.txt index ac514ab3950..1cf85297881 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935295.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935295.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)N)SC1)C(=O)O CH$IUPAC: InChI=1S/C16H17N3O4S/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9/h2-6,10-11,15H,7,17H2,1H3,(H,18,20)(H,22,23)/t10-,11-,15-/m1/s1 CH$LINK: CAS 15686-71-2 CH$LINK: INCHIKEY ZAIPMKNFIOOWCQ-UEKVPHQBSA-N +CH$LINK: ChemOnt CHEMONTID:0000162; Organic compounds; Organoheterocyclic compounds; Lactams; Beta lactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935296.txt b/BAFG/MSBNK-BAFG-CSL26052935296.txt index bee7488bca6..9d31fa3661c 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935296.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935296.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)N)SC1)C(=O)O CH$IUPAC: InChI=1S/C16H17N3O4S/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9/h2-6,10-11,15H,7,17H2,1H3,(H,18,20)(H,22,23)/t10-,11-,15-/m1/s1 CH$LINK: CAS 15686-71-2 CH$LINK: INCHIKEY ZAIPMKNFIOOWCQ-UEKVPHQBSA-N +CH$LINK: ChemOnt CHEMONTID:0000162; Organic compounds; Organoheterocyclic compounds; Lactams; Beta lactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935297.txt b/BAFG/MSBNK-BAFG-CSL26052935297.txt index c55e5f7dd68..699d6946ca6 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935297.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935297.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)N)SC1)C(=O)O CH$IUPAC: InChI=1S/C16H17N3O4S/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9/h2-6,10-11,15H,7,17H2,1H3,(H,18,20)(H,22,23)/t10-,11-,15-/m1/s1 CH$LINK: CAS 15686-71-2 CH$LINK: INCHIKEY ZAIPMKNFIOOWCQ-UEKVPHQBSA-N +CH$LINK: ChemOnt CHEMONTID:0000162; Organic compounds; Organoheterocyclic compounds; Lactams; Beta lactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935298.txt b/BAFG/MSBNK-BAFG-CSL26052935298.txt index b7800689e8c..c5de30d02fd 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935298.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935298.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)N)SC1)C(=O)O CH$IUPAC: InChI=1S/C16H17N3O4S/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9/h2-6,10-11,15H,7,17H2,1H3,(H,18,20)(H,22,23)/t10-,11-,15-/m1/s1 CH$LINK: CAS 15686-71-2 CH$LINK: INCHIKEY ZAIPMKNFIOOWCQ-UEKVPHQBSA-N +CH$LINK: ChemOnt CHEMONTID:0000162; Organic compounds; Organoheterocyclic compounds; Lactams; Beta lactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935299.txt b/BAFG/MSBNK-BAFG-CSL26052935299.txt index 31cb508bd45..0e9d46cdc61 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935299.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935299.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)N)SC1)C(=O)O CH$IUPAC: InChI=1S/C16H17N3O4S/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9/h2-6,10-11,15H,7,17H2,1H3,(H,18,20)(H,22,23)/t10-,11-,15-/m1/s1 CH$LINK: CAS 15686-71-2 CH$LINK: INCHIKEY ZAIPMKNFIOOWCQ-UEKVPHQBSA-N +CH$LINK: ChemOnt CHEMONTID:0000162; Organic compounds; Organoheterocyclic compounds; Lactams; Beta lactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935300.txt b/BAFG/MSBNK-BAFG-CSL26052935300.txt index 8e0438ba216..3ca8a601b43 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935300.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935300.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)N)SC1)C(=O)O CH$IUPAC: InChI=1S/C16H17N3O4S/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9/h2-6,10-11,15H,7,17H2,1H3,(H,18,20)(H,22,23)/t10-,11-,15-/m1/s1 CH$LINK: CAS 15686-71-2 CH$LINK: INCHIKEY ZAIPMKNFIOOWCQ-UEKVPHQBSA-N +CH$LINK: ChemOnt CHEMONTID:0000162; Organic compounds; Organoheterocyclic compounds; Lactams; Beta lactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935301.txt b/BAFG/MSBNK-BAFG-CSL26052935301.txt index a4e49de9975..9d863400e91 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935301.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935301.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)N)SC1)C(=O)O CH$IUPAC: InChI=1S/C16H17N3O4S/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9/h2-6,10-11,15H,7,17H2,1H3,(H,18,20)(H,22,23)/t10-,11-,15-/m1/s1 CH$LINK: CAS 15686-71-2 CH$LINK: INCHIKEY ZAIPMKNFIOOWCQ-UEKVPHQBSA-N +CH$LINK: ChemOnt CHEMONTID:0000162; Organic compounds; Organoheterocyclic compounds; Lactams; Beta lactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935302.txt b/BAFG/MSBNK-BAFG-CSL26052935302.txt index f02aa4c5434..cacebdae545 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935302.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935302.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)N)SC1)C(=O)O CH$IUPAC: InChI=1S/C16H17N3O4S/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9/h2-6,10-11,15H,7,17H2,1H3,(H,18,20)(H,22,23)/t10-,11-,15-/m1/s1 CH$LINK: CAS 15686-71-2 CH$LINK: INCHIKEY ZAIPMKNFIOOWCQ-UEKVPHQBSA-N +CH$LINK: ChemOnt CHEMONTID:0000162; Organic compounds; Organoheterocyclic compounds; Lactams; Beta lactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935303.txt b/BAFG/MSBNK-BAFG-CSL26052935303.txt index de51dc734c1..995b011ebd2 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935303.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935303.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)OC(=O)OC(C)OC(=O)C1=C(CS[C@H]2N1C(=O)[C@H]2NC(=O)/C(=N\OC)/C3=CS CH$IUPAC: InChI=1S/C21H27N5O9S2/c1-9(2)33-21(30)35-10(3)34-19(29)15-11(6-31-4)7-36-18-14(17(28)26(15)18)24-16(27)13(25-32-5)12-8-37-20(22)23-12/h8-10,14,18H,6-7H2,1-5H3,(H2,22,23)(H,24,27)/b25-13-/t10?,14-,18-/m1/s1 CH$LINK: CAS 87239-81-4 CH$LINK: INCHIKEY LTINZAODLRIQIX-FBXRGJNPSA-N +CH$LINK: ChemOnt CHEMONTID:0000162; Organic compounds; Organoheterocyclic compounds; Lactams; Beta lactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935304.txt b/BAFG/MSBNK-BAFG-CSL26052935304.txt index e49fee2e04c..0bbba896994 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935304.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935304.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)OC(=O)OC(C)OC(=O)C1=C(CS[C@H]2N1C(=O)[C@H]2NC(=O)/C(=N\OC)/C3=CS CH$IUPAC: InChI=1S/C21H27N5O9S2/c1-9(2)33-21(30)35-10(3)34-19(29)15-11(6-31-4)7-36-18-14(17(28)26(15)18)24-16(27)13(25-32-5)12-8-37-20(22)23-12/h8-10,14,18H,6-7H2,1-5H3,(H2,22,23)(H,24,27)/b25-13-/t10?,14-,18-/m1/s1 CH$LINK: CAS 87239-81-4 CH$LINK: INCHIKEY LTINZAODLRIQIX-FBXRGJNPSA-N +CH$LINK: ChemOnt CHEMONTID:0000162; Organic compounds; Organoheterocyclic compounds; Lactams; Beta lactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935305.txt b/BAFG/MSBNK-BAFG-CSL26052935305.txt index 063ffbf56a9..4bcace8bc96 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935305.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935305.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)OC(=O)OC(C)OC(=O)C1=C(CS[C@H]2N1C(=O)[C@H]2NC(=O)/C(=N\OC)/C3=CS CH$IUPAC: InChI=1S/C21H27N5O9S2/c1-9(2)33-21(30)35-10(3)34-19(29)15-11(6-31-4)7-36-18-14(17(28)26(15)18)24-16(27)13(25-32-5)12-8-37-20(22)23-12/h8-10,14,18H,6-7H2,1-5H3,(H2,22,23)(H,24,27)/b25-13-/t10?,14-,18-/m1/s1 CH$LINK: CAS 87239-81-4 CH$LINK: INCHIKEY LTINZAODLRIQIX-FBXRGJNPSA-N +CH$LINK: ChemOnt CHEMONTID:0000162; Organic compounds; Organoheterocyclic compounds; Lactams; Beta lactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935306.txt b/BAFG/MSBNK-BAFG-CSL26052935306.txt index 80e040ce022..f17b5c442a3 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935306.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935306.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)OC(=O)OC(C)OC(=O)C1=C(CS[C@H]2N1C(=O)[C@H]2NC(=O)/C(=N\OC)/C3=CS CH$IUPAC: InChI=1S/C21H27N5O9S2/c1-9(2)33-21(30)35-10(3)34-19(29)15-11(6-31-4)7-36-18-14(17(28)26(15)18)24-16(27)13(25-32-5)12-8-37-20(22)23-12/h8-10,14,18H,6-7H2,1-5H3,(H2,22,23)(H,24,27)/b25-13-/t10?,14-,18-/m1/s1 CH$LINK: CAS 87239-81-4 CH$LINK: INCHIKEY LTINZAODLRIQIX-FBXRGJNPSA-N +CH$LINK: ChemOnt CHEMONTID:0000162; Organic compounds; Organoheterocyclic compounds; Lactams; Beta lactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935307.txt b/BAFG/MSBNK-BAFG-CSL26052935307.txt index 17b869e464d..c55de1fcb2f 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935307.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935307.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)OC(=O)OC(C)OC(=O)C1=C(CS[C@H]2N1C(=O)[C@H]2NC(=O)/C(=N\OC)/C3=CS CH$IUPAC: InChI=1S/C21H27N5O9S2/c1-9(2)33-21(30)35-10(3)34-19(29)15-11(6-31-4)7-36-18-14(17(28)26(15)18)24-16(27)13(25-32-5)12-8-37-20(22)23-12/h8-10,14,18H,6-7H2,1-5H3,(H2,22,23)(H,24,27)/b25-13-/t10?,14-,18-/m1/s1 CH$LINK: CAS 87239-81-4 CH$LINK: INCHIKEY LTINZAODLRIQIX-FBXRGJNPSA-N +CH$LINK: ChemOnt CHEMONTID:0000162; Organic compounds; Organoheterocyclic compounds; Lactams; Beta lactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935308.txt b/BAFG/MSBNK-BAFG-CSL26052935308.txt index 8186184b715..d64e33d1973 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935308.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935308.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)OC(=O)OC(C)OC(=O)C1=C(CS[C@H]2N1C(=O)[C@H]2NC(=O)/C(=N\OC)/C3=CS CH$IUPAC: InChI=1S/C21H27N5O9S2/c1-9(2)33-21(30)35-10(3)34-19(29)15-11(6-31-4)7-36-18-14(17(28)26(15)18)24-16(27)13(25-32-5)12-8-37-20(22)23-12/h8-10,14,18H,6-7H2,1-5H3,(H2,22,23)(H,24,27)/b25-13-/t10?,14-,18-/m1/s1 CH$LINK: CAS 87239-81-4 CH$LINK: INCHIKEY LTINZAODLRIQIX-FBXRGJNPSA-N +CH$LINK: ChemOnt CHEMONTID:0000162; Organic compounds; Organoheterocyclic compounds; Lactams; Beta lactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935309.txt b/BAFG/MSBNK-BAFG-CSL26052935309.txt index 6c4472582db..7f038225922 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935309.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935309.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)OC(=O)OC(C)OC(=O)C1=C(CS[C@H]2N1C(=O)[C@H]2NC(=O)/C(=N\OC)/C3=CS CH$IUPAC: InChI=1S/C21H27N5O9S2/c1-9(2)33-21(30)35-10(3)34-19(29)15-11(6-31-4)7-36-18-14(17(28)26(15)18)24-16(27)13(25-32-5)12-8-37-20(22)23-12/h8-10,14,18H,6-7H2,1-5H3,(H2,22,23)(H,24,27)/b25-13-/t10?,14-,18-/m1/s1 CH$LINK: CAS 87239-81-4 CH$LINK: INCHIKEY LTINZAODLRIQIX-FBXRGJNPSA-N +CH$LINK: ChemOnt CHEMONTID:0000162; Organic compounds; Organoheterocyclic compounds; Lactams; Beta lactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935310.txt b/BAFG/MSBNK-BAFG-CSL26052935310.txt index a2a8c6ec43a..b7d3c86ef79 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935310.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935310.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)OC(=O)OC(C)OC(=O)C1=C(CS[C@H]2N1C(=O)[C@H]2NC(=O)/C(=N\OC)/C3=CS CH$IUPAC: InChI=1S/C21H27N5O9S2/c1-9(2)33-21(30)35-10(3)34-19(29)15-11(6-31-4)7-36-18-14(17(28)26(15)18)24-16(27)13(25-32-5)12-8-37-20(22)23-12/h8-10,14,18H,6-7H2,1-5H3,(H2,22,23)(H,24,27)/b25-13-/t10?,14-,18-/m1/s1 CH$LINK: CAS 87239-81-4 CH$LINK: INCHIKEY LTINZAODLRIQIX-FBXRGJNPSA-N +CH$LINK: ChemOnt CHEMONTID:0000162; Organic compounds; Organoheterocyclic compounds; Lactams; Beta lactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935311.txt b/BAFG/MSBNK-BAFG-CSL26052935311.txt index 66c21409932..231456cf72e 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935311.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935311.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)OC(=O)OC(C)OC(=O)C1=C(CS[C@H]2N1C(=O)[C@H]2NC(=O)/C(=N\OC)/C3=CS CH$IUPAC: InChI=1S/C21H27N5O9S2/c1-9(2)33-21(30)35-10(3)34-19(29)15-11(6-31-4)7-36-18-14(17(28)26(15)18)24-16(27)13(25-32-5)12-8-37-20(22)23-12/h8-10,14,18H,6-7H2,1-5H3,(H2,22,23)(H,24,27)/b25-13-/t10?,14-,18-/m1/s1 CH$LINK: CAS 87239-81-4 CH$LINK: INCHIKEY LTINZAODLRIQIX-FBXRGJNPSA-N +CH$LINK: ChemOnt CHEMONTID:0000162; Organic compounds; Organoheterocyclic compounds; Lactams; Beta lactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935312.txt b/BAFG/MSBNK-BAFG-CSL26052935312.txt index f2672f6acdb..9b17e8e077e 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935312.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935312.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)OC(=O)OC(C)OC(=O)C1=C(CS[C@H]2N1C(=O)[C@H]2NC(=O)/C(=N\OC)/C3=CS CH$IUPAC: InChI=1S/C21H27N5O9S2/c1-9(2)33-21(30)35-10(3)34-19(29)15-11(6-31-4)7-36-18-14(17(28)26(15)18)24-16(27)13(25-32-5)12-8-37-20(22)23-12/h8-10,14,18H,6-7H2,1-5H3,(H2,22,23)(H,24,27)/b25-13-/t10?,14-,18-/m1/s1 CH$LINK: CAS 87239-81-4 CH$LINK: INCHIKEY LTINZAODLRIQIX-FBXRGJNPSA-N +CH$LINK: ChemOnt CHEMONTID:0000162; Organic compounds; Organoheterocyclic compounds; Lactams; Beta lactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935313.txt b/BAFG/MSBNK-BAFG-CSL26052935313.txt index 3a7b062130d..aceeea00d50 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935313.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935313.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)OC(=O)OC(C)OC(=O)C1=C(CS[C@H]2N1C(=O)[C@H]2NC(=O)/C(=N\OC)/C3=CS CH$IUPAC: InChI=1S/C21H27N5O9S2/c1-9(2)33-21(30)35-10(3)34-19(29)15-11(6-31-4)7-36-18-14(17(28)26(15)18)24-16(27)13(25-32-5)12-8-37-20(22)23-12/h8-10,14,18H,6-7H2,1-5H3,(H2,22,23)(H,24,27)/b25-13-/t10?,14-,18-/m1/s1 CH$LINK: CAS 87239-81-4 CH$LINK: INCHIKEY LTINZAODLRIQIX-FBXRGJNPSA-N +CH$LINK: ChemOnt CHEMONTID:0000162; Organic compounds; Organoheterocyclic compounds; Lactams; Beta lactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935314.txt b/BAFG/MSBNK-BAFG-CSL26052935314.txt index ff9da159bab..38956174119 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935314.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935314.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)OC(=O)OC(C)OC(=O)C1=C(CS[C@H]2N1C(=O)[C@H]2NC(=O)/C(=N\OC)/C3=CS CH$IUPAC: InChI=1S/C21H27N5O9S2/c1-9(2)33-21(30)35-10(3)34-19(29)15-11(6-31-4)7-36-18-14(17(28)26(15)18)24-16(27)13(25-32-5)12-8-37-20(22)23-12/h8-10,14,18H,6-7H2,1-5H3,(H2,22,23)(H,24,27)/b25-13-/t10?,14-,18-/m1/s1 CH$LINK: CAS 87239-81-4 CH$LINK: INCHIKEY LTINZAODLRIQIX-FBXRGJNPSA-N +CH$LINK: ChemOnt CHEMONTID:0000162; Organic compounds; Organoheterocyclic compounds; Lactams; Beta lactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935315.txt b/BAFG/MSBNK-BAFG-CSL26052935315.txt index e6ab8dd3722..0c4e42784da 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935315.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935315.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)OC(=O)OC(C)OC(=O)C1=C(CS[C@H]2N1C(=O)[C@H]2NC(=O)/C(=N\OC)/C3=CS CH$IUPAC: InChI=1S/C21H27N5O9S2/c1-9(2)33-21(30)35-10(3)34-19(29)15-11(6-31-4)7-36-18-14(17(28)26(15)18)24-16(27)13(25-32-5)12-8-37-20(22)23-12/h8-10,14,18H,6-7H2,1-5H3,(H2,22,23)(H,24,27)/b25-13-/t10?,14-,18-/m1/s1 CH$LINK: CAS 87239-81-4 CH$LINK: INCHIKEY LTINZAODLRIQIX-FBXRGJNPSA-N +CH$LINK: ChemOnt CHEMONTID:0000162; Organic compounds; Organoheterocyclic compounds; Lactams; Beta lactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935316.txt b/BAFG/MSBNK-BAFG-CSL26052935316.txt index bbd54161687..4e3a236fc3c 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935316.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935316.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)OC(=O)OC(C)OC(=O)C1=C(CS[C@H]2N1C(=O)[C@H]2NC(=O)/C(=N\OC)/C3=CS CH$IUPAC: InChI=1S/C21H27N5O9S2/c1-9(2)33-21(30)35-10(3)34-19(29)15-11(6-31-4)7-36-18-14(17(28)26(15)18)24-16(27)13(25-32-5)12-8-37-20(22)23-12/h8-10,14,18H,6-7H2,1-5H3,(H2,22,23)(H,24,27)/b25-13-/t10?,14-,18-/m1/s1 CH$LINK: CAS 87239-81-4 CH$LINK: INCHIKEY LTINZAODLRIQIX-FBXRGJNPSA-N +CH$LINK: ChemOnt CHEMONTID:0000162; Organic compounds; Organoheterocyclic compounds; Lactams; Beta lactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935317.txt b/BAFG/MSBNK-BAFG-CSL26052935317.txt index 2356f3a7215..2e654d7b37e 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935317.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935317.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)OC(=O)OC(C)OC(=O)C1=C(CS[C@H]2N1C(=O)[C@H]2NC(=O)/C(=N\OC)/C3=CS CH$IUPAC: InChI=1S/C21H27N5O9S2/c1-9(2)33-21(30)35-10(3)34-19(29)15-11(6-31-4)7-36-18-14(17(28)26(15)18)24-16(27)13(25-32-5)12-8-37-20(22)23-12/h8-10,14,18H,6-7H2,1-5H3,(H2,22,23)(H,24,27)/b25-13-/t10?,14-,18-/m1/s1 CH$LINK: CAS 87239-81-4 CH$LINK: INCHIKEY LTINZAODLRIQIX-FBXRGJNPSA-N +CH$LINK: ChemOnt CHEMONTID:0000162; Organic compounds; Organoheterocyclic compounds; Lactams; Beta lactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935318.txt b/BAFG/MSBNK-BAFG-CSL26052935318.txt index 3a90f10a0fa..39713d46033 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935318.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935318.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)OC(=O)OC(C)OC(=O)C1=C(CS[C@H]2N1C(=O)[C@H]2NC(=O)/C(=N\OC)/C3=CS CH$IUPAC: InChI=1S/C21H27N5O9S2/c1-9(2)33-21(30)35-10(3)34-19(29)15-11(6-31-4)7-36-18-14(17(28)26(15)18)24-16(27)13(25-32-5)12-8-37-20(22)23-12/h8-10,14,18H,6-7H2,1-5H3,(H2,22,23)(H,24,27)/b25-13-/t10?,14-,18-/m1/s1 CH$LINK: CAS 87239-81-4 CH$LINK: INCHIKEY LTINZAODLRIQIX-FBXRGJNPSA-N +CH$LINK: ChemOnt CHEMONTID:0000162; Organic compounds; Organoheterocyclic compounds; Lactams; Beta lactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935319.txt b/BAFG/MSBNK-BAFG-CSL26052935319.txt index b4775e8db90..059af3c4035 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935319.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935319.txt @@ -14,6 +14,7 @@ CH$SMILES: CO/N=C(/C1=CC=CO1)\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)COC(=O)N)C(=O)O CH$IUPAC: InChI=1S/C16H16N4O8S/c1-26-19-9(8-3-2-4-27-8)12(21)18-10-13(22)20-11(15(23)24)7(5-28-16(17)25)6-29-14(10)20/h2-4,10,14H,5-6H2,1H3,(H2,17,25)(H,18,21)(H,23,24)/b19-9-/t10-,14-/m1/s1 CH$LINK: CAS 55268-75-2 CH$LINK: INCHIKEY JFPVXVDWJQMJEE-IZRZKJBUSA-N +CH$LINK: ChemOnt CHEMONTID:0000162; Organic compounds; Organoheterocyclic compounds; Lactams; Beta lactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935320.txt b/BAFG/MSBNK-BAFG-CSL26052935320.txt index d1d912213f8..b05a8367a05 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935320.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935320.txt @@ -14,6 +14,7 @@ CH$SMILES: CO/N=C(/C1=CC=CO1)\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)COC(=O)N)C(=O)O CH$IUPAC: InChI=1S/C16H16N4O8S/c1-26-19-9(8-3-2-4-27-8)12(21)18-10-13(22)20-11(15(23)24)7(5-28-16(17)25)6-29-14(10)20/h2-4,10,14H,5-6H2,1H3,(H2,17,25)(H,18,21)(H,23,24)/b19-9-/t10-,14-/m1/s1 CH$LINK: CAS 55268-75-2 CH$LINK: INCHIKEY JFPVXVDWJQMJEE-IZRZKJBUSA-N +CH$LINK: ChemOnt CHEMONTID:0000162; Organic compounds; Organoheterocyclic compounds; Lactams; Beta lactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935321.txt b/BAFG/MSBNK-BAFG-CSL26052935321.txt index d6f074c24a5..99600862e5d 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935321.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935321.txt @@ -14,6 +14,7 @@ CH$SMILES: CO/N=C(/C1=CC=CO1)\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)COC(=O)N)C(=O)O CH$IUPAC: InChI=1S/C16H16N4O8S/c1-26-19-9(8-3-2-4-27-8)12(21)18-10-13(22)20-11(15(23)24)7(5-28-16(17)25)6-29-14(10)20/h2-4,10,14H,5-6H2,1H3,(H2,17,25)(H,18,21)(H,23,24)/b19-9-/t10-,14-/m1/s1 CH$LINK: CAS 55268-75-2 CH$LINK: INCHIKEY JFPVXVDWJQMJEE-IZRZKJBUSA-N +CH$LINK: ChemOnt CHEMONTID:0000162; Organic compounds; Organoheterocyclic compounds; Lactams; Beta lactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935322.txt b/BAFG/MSBNK-BAFG-CSL26052935322.txt index c011685a829..c9921b3ab9b 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935322.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935322.txt @@ -14,6 +14,7 @@ CH$SMILES: CO/N=C(/C1=CC=CO1)\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)COC(=O)N)C(=O)O CH$IUPAC: InChI=1S/C16H16N4O8S/c1-26-19-9(8-3-2-4-27-8)12(21)18-10-13(22)20-11(15(23)24)7(5-28-16(17)25)6-29-14(10)20/h2-4,10,14H,5-6H2,1H3,(H2,17,25)(H,18,21)(H,23,24)/b19-9-/t10-,14-/m1/s1 CH$LINK: CAS 55268-75-2 CH$LINK: INCHIKEY JFPVXVDWJQMJEE-IZRZKJBUSA-N +CH$LINK: ChemOnt CHEMONTID:0000162; Organic compounds; Organoheterocyclic compounds; Lactams; Beta lactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935323.txt b/BAFG/MSBNK-BAFG-CSL26052935323.txt index 8706df98068..64731ba1fa1 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935323.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935323.txt @@ -14,6 +14,7 @@ CH$SMILES: CO/N=C(/C1=CC=CO1)\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)COC(=O)N)C(=O)O CH$IUPAC: InChI=1S/C16H16N4O8S/c1-26-19-9(8-3-2-4-27-8)12(21)18-10-13(22)20-11(15(23)24)7(5-28-16(17)25)6-29-14(10)20/h2-4,10,14H,5-6H2,1H3,(H2,17,25)(H,18,21)(H,23,24)/b19-9-/t10-,14-/m1/s1 CH$LINK: CAS 55268-75-2 CH$LINK: INCHIKEY JFPVXVDWJQMJEE-IZRZKJBUSA-N +CH$LINK: ChemOnt CHEMONTID:0000162; Organic compounds; Organoheterocyclic compounds; Lactams; Beta lactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935324.txt b/BAFG/MSBNK-BAFG-CSL26052935324.txt index a4f782d3722..3aaad26b68b 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935324.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935324.txt @@ -14,6 +14,7 @@ CH$SMILES: CO/N=C(/C1=CC=CO1)\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)COC(=O)N)C(=O)O CH$IUPAC: InChI=1S/C16H16N4O8S/c1-26-19-9(8-3-2-4-27-8)12(21)18-10-13(22)20-11(15(23)24)7(5-28-16(17)25)6-29-14(10)20/h2-4,10,14H,5-6H2,1H3,(H2,17,25)(H,18,21)(H,23,24)/b19-9-/t10-,14-/m1/s1 CH$LINK: CAS 55268-75-2 CH$LINK: INCHIKEY JFPVXVDWJQMJEE-IZRZKJBUSA-N +CH$LINK: ChemOnt CHEMONTID:0000162; Organic compounds; Organoheterocyclic compounds; Lactams; Beta lactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935325.txt b/BAFG/MSBNK-BAFG-CSL26052935325.txt index 5f588712549..1518720fb52 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935325.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935325.txt @@ -14,6 +14,7 @@ CH$SMILES: CO/N=C(/C1=CC=CO1)\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)COC(=O)N)C(=O)O CH$IUPAC: InChI=1S/C16H16N4O8S/c1-26-19-9(8-3-2-4-27-8)12(21)18-10-13(22)20-11(15(23)24)7(5-28-16(17)25)6-29-14(10)20/h2-4,10,14H,5-6H2,1H3,(H2,17,25)(H,18,21)(H,23,24)/b19-9-/t10-,14-/m1/s1 CH$LINK: CAS 55268-75-2 CH$LINK: INCHIKEY JFPVXVDWJQMJEE-IZRZKJBUSA-N +CH$LINK: ChemOnt CHEMONTID:0000162; Organic compounds; Organoheterocyclic compounds; Lactams; Beta lactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935326.txt b/BAFG/MSBNK-BAFG-CSL26052935326.txt index c41868b7291..cf9c2ca8bf6 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935326.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935326.txt @@ -14,6 +14,7 @@ CH$SMILES: CO/N=C(/C1=CC=CO1)\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)COC(=O)N)C(=O)O CH$IUPAC: InChI=1S/C16H16N4O8S/c1-26-19-9(8-3-2-4-27-8)12(21)18-10-13(22)20-11(15(23)24)7(5-28-16(17)25)6-29-14(10)20/h2-4,10,14H,5-6H2,1H3,(H2,17,25)(H,18,21)(H,23,24)/b19-9-/t10-,14-/m1/s1 CH$LINK: CAS 55268-75-2 CH$LINK: INCHIKEY JFPVXVDWJQMJEE-IZRZKJBUSA-N +CH$LINK: ChemOnt CHEMONTID:0000162; Organic compounds; Organoheterocyclic compounds; Lactams; Beta lactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935327.txt b/BAFG/MSBNK-BAFG-CSL26052935327.txt index c4d64f36c40..4bcd38092fe 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935327.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935327.txt @@ -14,6 +14,7 @@ CH$SMILES: CO/N=C(/C1=CC=CO1)\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)COC(=O)N)C(=O)O CH$IUPAC: InChI=1S/C16H16N4O8S/c1-26-19-9(8-3-2-4-27-8)12(21)18-10-13(22)20-11(15(23)24)7(5-28-16(17)25)6-29-14(10)20/h2-4,10,14H,5-6H2,1H3,(H2,17,25)(H,18,21)(H,23,24)/b19-9-/t10-,14-/m1/s1 CH$LINK: CAS 55268-75-2 CH$LINK: INCHIKEY JFPVXVDWJQMJEE-IZRZKJBUSA-N +CH$LINK: ChemOnt CHEMONTID:0000162; Organic compounds; Organoheterocyclic compounds; Lactams; Beta lactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935328.txt b/BAFG/MSBNK-BAFG-CSL26052935328.txt index 5262d68155f..8cba41f94cf 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935328.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935328.txt @@ -14,6 +14,7 @@ CH$SMILES: CO/N=C(/C1=CC=CO1)\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)COC(=O)N)C(=O)O CH$IUPAC: InChI=1S/C16H16N4O8S/c1-26-19-9(8-3-2-4-27-8)12(21)18-10-13(22)20-11(15(23)24)7(5-28-16(17)25)6-29-14(10)20/h2-4,10,14H,5-6H2,1H3,(H2,17,25)(H,18,21)(H,23,24)/b19-9-/t10-,14-/m1/s1 CH$LINK: CAS 55268-75-2 CH$LINK: INCHIKEY JFPVXVDWJQMJEE-IZRZKJBUSA-N +CH$LINK: ChemOnt CHEMONTID:0000162; Organic compounds; Organoheterocyclic compounds; Lactams; Beta lactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935329.txt b/BAFG/MSBNK-BAFG-CSL26052935329.txt index 0e993eb332c..bb92f2f0134 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935329.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935329.txt @@ -14,6 +14,7 @@ CH$SMILES: CO/N=C(/C1=CC=CO1)\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)COC(=O)N)C(=O)O CH$IUPAC: InChI=1S/C16H16N4O8S/c1-26-19-9(8-3-2-4-27-8)12(21)18-10-13(22)20-11(15(23)24)7(5-28-16(17)25)6-29-14(10)20/h2-4,10,14H,5-6H2,1H3,(H2,17,25)(H,18,21)(H,23,24)/b19-9-/t10-,14-/m1/s1 CH$LINK: CAS 55268-75-2 CH$LINK: INCHIKEY JFPVXVDWJQMJEE-IZRZKJBUSA-N +CH$LINK: ChemOnt CHEMONTID:0000162; Organic compounds; Organoheterocyclic compounds; Lactams; Beta lactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935330.txt b/BAFG/MSBNK-BAFG-CSL26052935330.txt index 71da9d16158..f536ebc887b 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935330.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935330.txt @@ -14,6 +14,7 @@ CH$SMILES: CO/N=C(/C1=CC=CO1)\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)COC(=O)N)C(=O)O CH$IUPAC: InChI=1S/C16H16N4O8S/c1-26-19-9(8-3-2-4-27-8)12(21)18-10-13(22)20-11(15(23)24)7(5-28-16(17)25)6-29-14(10)20/h2-4,10,14H,5-6H2,1H3,(H2,17,25)(H,18,21)(H,23,24)/b19-9-/t10-,14-/m1/s1 CH$LINK: CAS 55268-75-2 CH$LINK: INCHIKEY JFPVXVDWJQMJEE-IZRZKJBUSA-N +CH$LINK: ChemOnt CHEMONTID:0000162; Organic compounds; Organoheterocyclic compounds; Lactams; Beta lactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935331.txt b/BAFG/MSBNK-BAFG-CSL26052935331.txt index 0eb91cae92b..d20bf407758 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935331.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935331.txt @@ -14,6 +14,7 @@ CH$SMILES: CO/N=C(/C1=CC=CO1)\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)COC(=O)N)C(=O)O CH$IUPAC: InChI=1S/C16H16N4O8S/c1-26-19-9(8-3-2-4-27-8)12(21)18-10-13(22)20-11(15(23)24)7(5-28-16(17)25)6-29-14(10)20/h2-4,10,14H,5-6H2,1H3,(H2,17,25)(H,18,21)(H,23,24)/b19-9-/t10-,14-/m1/s1 CH$LINK: CAS 55268-75-2 CH$LINK: INCHIKEY JFPVXVDWJQMJEE-IZRZKJBUSA-N +CH$LINK: ChemOnt CHEMONTID:0000162; Organic compounds; Organoheterocyclic compounds; Lactams; Beta lactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935332.txt b/BAFG/MSBNK-BAFG-CSL26052935332.txt index 6a7e7985fd5..c3a10880823 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935332.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935332.txt @@ -14,6 +14,7 @@ CH$SMILES: CO/N=C(/C1=CC=CO1)\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)COC(=O)N)C(=O)O CH$IUPAC: InChI=1S/C16H16N4O8S/c1-26-19-9(8-3-2-4-27-8)12(21)18-10-13(22)20-11(15(23)24)7(5-28-16(17)25)6-29-14(10)20/h2-4,10,14H,5-6H2,1H3,(H2,17,25)(H,18,21)(H,23,24)/b19-9-/t10-,14-/m1/s1 CH$LINK: CAS 55268-75-2 CH$LINK: INCHIKEY JFPVXVDWJQMJEE-IZRZKJBUSA-N +CH$LINK: ChemOnt CHEMONTID:0000162; Organic compounds; Organoheterocyclic compounds; Lactams; Beta lactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935333.txt b/BAFG/MSBNK-BAFG-CSL26052935333.txt index dfed2596a9c..940480e5146 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935333.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935333.txt @@ -14,6 +14,7 @@ CH$SMILES: CO/N=C(/C1=CC=CO1)\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)COC(=O)N)C(=O)O CH$IUPAC: InChI=1S/C16H16N4O8S/c1-26-19-9(8-3-2-4-27-8)12(21)18-10-13(22)20-11(15(23)24)7(5-28-16(17)25)6-29-14(10)20/h2-4,10,14H,5-6H2,1H3,(H2,17,25)(H,18,21)(H,23,24)/b19-9-/t10-,14-/m1/s1 CH$LINK: CAS 55268-75-2 CH$LINK: INCHIKEY JFPVXVDWJQMJEE-IZRZKJBUSA-N +CH$LINK: ChemOnt CHEMONTID:0000162; Organic compounds; Organoheterocyclic compounds; Lactams; Beta lactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935334.txt b/BAFG/MSBNK-BAFG-CSL26052935334.txt index e12529f1adc..3d231175e91 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935334.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935334.txt @@ -14,6 +14,7 @@ CH$SMILES: CO/N=C(/C1=CC=CO1)\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)COC(=O)N)C(=O)O CH$IUPAC: InChI=1S/C16H16N4O8S/c1-26-19-9(8-3-2-4-27-8)12(21)18-10-13(22)20-11(15(23)24)7(5-28-16(17)25)6-29-14(10)20/h2-4,10,14H,5-6H2,1H3,(H2,17,25)(H,18,21)(H,23,24)/b19-9-/t10-,14-/m1/s1 CH$LINK: CAS 55268-75-2 CH$LINK: INCHIKEY JFPVXVDWJQMJEE-IZRZKJBUSA-N +CH$LINK: ChemOnt CHEMONTID:0000162; Organic compounds; Organoheterocyclic compounds; Lactams; Beta lactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935335.txt b/BAFG/MSBNK-BAFG-CSL26052935335.txt index 151b661ed4f..bee2edff133 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935335.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935335.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=O)NC2(C3=CC(=C(C=C3)Cl)S(=O)(=O)N)O CH$IUPAC: InChI=1S/C14H11ClN2O4S/c15-11-6-5-8(7-12(11)22(16,20)21)14(19)10-4-2-1-3-9(10)13(18)17-14/h1-7,19H,(H,17,18)(H2,16,20,21) CH$LINK: CAS 77-36-1 CH$LINK: INCHIKEY JIVPVXMEBJLZRO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002496; Organic compounds; Organoheterocyclic compounds; Isoindoles and derivatives; Isoindolines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935336.txt b/BAFG/MSBNK-BAFG-CSL26052935336.txt index ea916e93c1c..78085604b6f 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935336.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935336.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=O)NC2(C3=CC(=C(C=C3)Cl)S(=O)(=O)N)O CH$IUPAC: InChI=1S/C14H11ClN2O4S/c15-11-6-5-8(7-12(11)22(16,20)21)14(19)10-4-2-1-3-9(10)13(18)17-14/h1-7,19H,(H,17,18)(H2,16,20,21) CH$LINK: CAS 77-36-1 CH$LINK: INCHIKEY JIVPVXMEBJLZRO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002496; Organic compounds; Organoheterocyclic compounds; Isoindoles and derivatives; Isoindolines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935337.txt b/BAFG/MSBNK-BAFG-CSL26052935337.txt index fd9f5659174..1351642bea8 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935337.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935337.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=O)NC2(C3=CC(=C(C=C3)Cl)S(=O)(=O)N)O CH$IUPAC: InChI=1S/C14H11ClN2O4S/c15-11-6-5-8(7-12(11)22(16,20)21)14(19)10-4-2-1-3-9(10)13(18)17-14/h1-7,19H,(H,17,18)(H2,16,20,21) CH$LINK: CAS 77-36-1 CH$LINK: INCHIKEY JIVPVXMEBJLZRO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002496; Organic compounds; Organoheterocyclic compounds; Isoindoles and derivatives; Isoindolines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935338.txt b/BAFG/MSBNK-BAFG-CSL26052935338.txt index 115c4d8e974..bbf7c4573e2 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935338.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935338.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=O)NC2(C3=CC(=C(C=C3)Cl)S(=O)(=O)N)O CH$IUPAC: InChI=1S/C14H11ClN2O4S/c15-11-6-5-8(7-12(11)22(16,20)21)14(19)10-4-2-1-3-9(10)13(18)17-14/h1-7,19H,(H,17,18)(H2,16,20,21) CH$LINK: CAS 77-36-1 CH$LINK: INCHIKEY JIVPVXMEBJLZRO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002496; Organic compounds; Organoheterocyclic compounds; Isoindoles and derivatives; Isoindolines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935339.txt b/BAFG/MSBNK-BAFG-CSL26052935339.txt index 7275bb3feaa..9bfae5d5760 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935339.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935339.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=O)NC2(C3=CC(=C(C=C3)Cl)S(=O)(=O)N)O CH$IUPAC: InChI=1S/C14H11ClN2O4S/c15-11-6-5-8(7-12(11)22(16,20)21)14(19)10-4-2-1-3-9(10)13(18)17-14/h1-7,19H,(H,17,18)(H2,16,20,21) CH$LINK: CAS 77-36-1 CH$LINK: INCHIKEY JIVPVXMEBJLZRO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002496; Organic compounds; Organoheterocyclic compounds; Isoindoles and derivatives; Isoindolines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935340.txt b/BAFG/MSBNK-BAFG-CSL26052935340.txt index d75025d3e99..140feb78ac3 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935340.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935340.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=O)NC2(C3=CC(=C(C=C3)Cl)S(=O)(=O)N)O CH$IUPAC: InChI=1S/C14H11ClN2O4S/c15-11-6-5-8(7-12(11)22(16,20)21)14(19)10-4-2-1-3-9(10)13(18)17-14/h1-7,19H,(H,17,18)(H2,16,20,21) CH$LINK: CAS 77-36-1 CH$LINK: INCHIKEY JIVPVXMEBJLZRO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002496; Organic compounds; Organoheterocyclic compounds; Isoindoles and derivatives; Isoindolines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935341.txt b/BAFG/MSBNK-BAFG-CSL26052935341.txt index b9e41bbb79d..c624ab8bf0f 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935341.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935341.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=O)NC2(C3=CC(=C(C=C3)Cl)S(=O)(=O)N)O CH$IUPAC: InChI=1S/C14H11ClN2O4S/c15-11-6-5-8(7-12(11)22(16,20)21)14(19)10-4-2-1-3-9(10)13(18)17-14/h1-7,19H,(H,17,18)(H2,16,20,21) CH$LINK: CAS 77-36-1 CH$LINK: INCHIKEY JIVPVXMEBJLZRO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002496; Organic compounds; Organoheterocyclic compounds; Isoindoles and derivatives; Isoindolines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935342.txt b/BAFG/MSBNK-BAFG-CSL26052935342.txt index 46214a398fe..5eacc6429d5 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935342.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935342.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=O)NC2(C3=CC(=C(C=C3)Cl)S(=O)(=O)N)O CH$IUPAC: InChI=1S/C14H11ClN2O4S/c15-11-6-5-8(7-12(11)22(16,20)21)14(19)10-4-2-1-3-9(10)13(18)17-14/h1-7,19H,(H,17,18)(H2,16,20,21) CH$LINK: CAS 77-36-1 CH$LINK: INCHIKEY JIVPVXMEBJLZRO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002496; Organic compounds; Organoheterocyclic compounds; Isoindoles and derivatives; Isoindolines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935343.txt b/BAFG/MSBNK-BAFG-CSL26052935343.txt index 0738f6e0f9c..7d2b490dcbc 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935343.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935343.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=O)NC2(C3=CC(=C(C=C3)Cl)S(=O)(=O)N)O CH$IUPAC: InChI=1S/C14H11ClN2O4S/c15-11-6-5-8(7-12(11)22(16,20)21)14(19)10-4-2-1-3-9(10)13(18)17-14/h1-7,19H,(H,17,18)(H2,16,20,21) CH$LINK: CAS 77-36-1 CH$LINK: INCHIKEY JIVPVXMEBJLZRO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002496; Organic compounds; Organoheterocyclic compounds; Isoindoles and derivatives; Isoindolines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935344.txt b/BAFG/MSBNK-BAFG-CSL26052935344.txt index 02e08288a1e..fe4492df038 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935344.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935344.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=O)NC2(C3=CC(=C(C=C3)Cl)S(=O)(=O)N)O CH$IUPAC: InChI=1S/C14H11ClN2O4S/c15-11-6-5-8(7-12(11)22(16,20)21)14(19)10-4-2-1-3-9(10)13(18)17-14/h1-7,19H,(H,17,18)(H2,16,20,21) CH$LINK: CAS 77-36-1 CH$LINK: INCHIKEY JIVPVXMEBJLZRO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002496; Organic compounds; Organoheterocyclic compounds; Isoindoles and derivatives; Isoindolines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935345.txt b/BAFG/MSBNK-BAFG-CSL26052935345.txt index d939a38313f..ef332e16560 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935345.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935345.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=O)NC2(C3=CC(=C(C=C3)Cl)S(=O)(=O)N)O CH$IUPAC: InChI=1S/C14H11ClN2O4S/c15-11-6-5-8(7-12(11)22(16,20)21)14(19)10-4-2-1-3-9(10)13(18)17-14/h1-7,19H,(H,17,18)(H2,16,20,21) CH$LINK: CAS 77-36-1 CH$LINK: INCHIKEY JIVPVXMEBJLZRO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002496; Organic compounds; Organoheterocyclic compounds; Isoindoles and derivatives; Isoindolines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935346.txt b/BAFG/MSBNK-BAFG-CSL26052935346.txt index f37289c03ce..c675f69876c 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935346.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935346.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=O)NC2(C3=CC(=C(C=C3)Cl)S(=O)(=O)N)O CH$IUPAC: InChI=1S/C14H11ClN2O4S/c15-11-6-5-8(7-12(11)22(16,20)21)14(19)10-4-2-1-3-9(10)13(18)17-14/h1-7,19H,(H,17,18)(H2,16,20,21) CH$LINK: CAS 77-36-1 CH$LINK: INCHIKEY JIVPVXMEBJLZRO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002496; Organic compounds; Organoheterocyclic compounds; Isoindoles and derivatives; Isoindolines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935347.txt b/BAFG/MSBNK-BAFG-CSL26052935347.txt index d18c2d5de12..843745574bf 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935347.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935347.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=O)NC2(C3=CC(=C(C=C3)Cl)S(=O)(=O)N)O CH$IUPAC: InChI=1S/C14H11ClN2O4S/c15-11-6-5-8(7-12(11)22(16,20)21)14(19)10-4-2-1-3-9(10)13(18)17-14/h1-7,19H,(H,17,18)(H2,16,20,21) CH$LINK: CAS 77-36-1 CH$LINK: INCHIKEY JIVPVXMEBJLZRO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002496; Organic compounds; Organoheterocyclic compounds; Isoindoles and derivatives; Isoindolines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935348.txt b/BAFG/MSBNK-BAFG-CSL26052935348.txt index 97778e228a3..7293a4c617f 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935348.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935348.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=O)NC2(C3=CC(=C(C=C3)Cl)S(=O)(=O)N)O CH$IUPAC: InChI=1S/C14H11ClN2O4S/c15-11-6-5-8(7-12(11)22(16,20)21)14(19)10-4-2-1-3-9(10)13(18)17-14/h1-7,19H,(H,17,18)(H2,16,20,21) CH$LINK: CAS 77-36-1 CH$LINK: INCHIKEY JIVPVXMEBJLZRO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002496; Organic compounds; Organoheterocyclic compounds; Isoindoles and derivatives; Isoindolines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935349.txt b/BAFG/MSBNK-BAFG-CSL26052935349.txt index 0e2b988f9f5..6e520fddbb4 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935349.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935349.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=O)NC2(C3=CC(=C(C=C3)Cl)S(=O)(=O)N)O CH$IUPAC: InChI=1S/C14H11ClN2O4S/c15-11-6-5-8(7-12(11)22(16,20)21)14(19)10-4-2-1-3-9(10)13(18)17-14/h1-7,19H,(H,17,18)(H2,16,20,21) CH$LINK: CAS 77-36-1 CH$LINK: INCHIKEY JIVPVXMEBJLZRO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002496; Organic compounds; Organoheterocyclic compounds; Isoindoles and derivatives; Isoindolines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935350.txt b/BAFG/MSBNK-BAFG-CSL26052935350.txt index 43ba4c6d24d..84f2f13dffe 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935350.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935350.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=O)NC2(C3=CC(=C(C=C3)Cl)S(=O)(=O)N)O CH$IUPAC: InChI=1S/C14H11ClN2O4S/c15-11-6-5-8(7-12(11)22(16,20)21)14(19)10-4-2-1-3-9(10)13(18)17-14/h1-7,19H,(H,17,18)(H2,16,20,21) CH$LINK: CAS 77-36-1 CH$LINK: INCHIKEY JIVPVXMEBJLZRO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002496; Organic compounds; Organoheterocyclic compounds; Isoindoles and derivatives; Isoindolines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935351.txt b/BAFG/MSBNK-BAFG-CSL26052935351.txt index 8514b9554b5..5d206283935 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935351.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935351.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=CC=C1[C@@H]2[C@H](C(=O)N2C3=CC=C(C=C3)F)CC[C@@H](C4=CC=C(C=C4) CH$IUPAC: InChI=1S/C24H21F2NO3/c25-17-5-1-15(2-6-17)22(29)14-13-21-23(16-3-11-20(28)12-4-16)27(24(21)30)19-9-7-18(26)8-10-19/h1-12,21-23,28-29H,13-14H2/t21-,22+,23-/m1/s1 CH$LINK: CAS 163222-33-1 CH$LINK: INCHIKEY OLNTVTPDXPETLC-XPWALMASSA-N +CH$LINK: ChemOnt CHEMONTID:0000162; Organic compounds; Organoheterocyclic compounds; Lactams; Beta lactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935352.txt b/BAFG/MSBNK-BAFG-CSL26052935352.txt index 8f543ecb589..ef8acbd6465 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935352.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935352.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=CC=C1[C@@H]2[C@H](C(=O)N2C3=CC=C(C=C3)F)CC[C@@H](C4=CC=C(C=C4) CH$IUPAC: InChI=1S/C24H21F2NO3/c25-17-5-1-15(2-6-17)22(29)14-13-21-23(16-3-11-20(28)12-4-16)27(24(21)30)19-9-7-18(26)8-10-19/h1-12,21-23,28-29H,13-14H2/t21-,22+,23-/m1/s1 CH$LINK: CAS 163222-33-1 CH$LINK: INCHIKEY OLNTVTPDXPETLC-XPWALMASSA-N +CH$LINK: ChemOnt CHEMONTID:0000162; Organic compounds; Organoheterocyclic compounds; Lactams; Beta lactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935353.txt b/BAFG/MSBNK-BAFG-CSL26052935353.txt index cb6140ddaf0..23f4a5402be 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935353.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935353.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=CC=C1[C@@H]2[C@H](C(=O)N2C3=CC=C(C=C3)F)CC[C@@H](C4=CC=C(C=C4) CH$IUPAC: InChI=1S/C24H21F2NO3/c25-17-5-1-15(2-6-17)22(29)14-13-21-23(16-3-11-20(28)12-4-16)27(24(21)30)19-9-7-18(26)8-10-19/h1-12,21-23,28-29H,13-14H2/t21-,22+,23-/m1/s1 CH$LINK: CAS 163222-33-1 CH$LINK: INCHIKEY OLNTVTPDXPETLC-XPWALMASSA-N +CH$LINK: ChemOnt CHEMONTID:0000162; Organic compounds; Organoheterocyclic compounds; Lactams; Beta lactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935354.txt b/BAFG/MSBNK-BAFG-CSL26052935354.txt index fa91de78130..0cfc72eab29 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935354.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935354.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=CC=C1[C@@H]2[C@H](C(=O)N2C3=CC=C(C=C3)F)CC[C@@H](C4=CC=C(C=C4) CH$IUPAC: InChI=1S/C24H21F2NO3/c25-17-5-1-15(2-6-17)22(29)14-13-21-23(16-3-11-20(28)12-4-16)27(24(21)30)19-9-7-18(26)8-10-19/h1-12,21-23,28-29H,13-14H2/t21-,22+,23-/m1/s1 CH$LINK: CAS 163222-33-1 CH$LINK: INCHIKEY OLNTVTPDXPETLC-XPWALMASSA-N +CH$LINK: ChemOnt CHEMONTID:0000162; Organic compounds; Organoheterocyclic compounds; Lactams; Beta lactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935355.txt b/BAFG/MSBNK-BAFG-CSL26052935355.txt index 072bcc28578..d3d3dfccc0d 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935355.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935355.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=CC=C1[C@@H]2[C@H](C(=O)N2C3=CC=C(C=C3)F)CC[C@@H](C4=CC=C(C=C4) CH$IUPAC: InChI=1S/C24H21F2NO3/c25-17-5-1-15(2-6-17)22(29)14-13-21-23(16-3-11-20(28)12-4-16)27(24(21)30)19-9-7-18(26)8-10-19/h1-12,21-23,28-29H,13-14H2/t21-,22+,23-/m1/s1 CH$LINK: CAS 163222-33-1 CH$LINK: INCHIKEY OLNTVTPDXPETLC-XPWALMASSA-N +CH$LINK: ChemOnt CHEMONTID:0000162; Organic compounds; Organoheterocyclic compounds; Lactams; Beta lactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935356.txt b/BAFG/MSBNK-BAFG-CSL26052935356.txt index 7b5741569a1..6165f2b8ad5 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935356.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935356.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=CC=C1[C@@H]2[C@H](C(=O)N2C3=CC=C(C=C3)F)CC[C@@H](C4=CC=C(C=C4) CH$IUPAC: InChI=1S/C24H21F2NO3/c25-17-5-1-15(2-6-17)22(29)14-13-21-23(16-3-11-20(28)12-4-16)27(24(21)30)19-9-7-18(26)8-10-19/h1-12,21-23,28-29H,13-14H2/t21-,22+,23-/m1/s1 CH$LINK: CAS 163222-33-1 CH$LINK: INCHIKEY OLNTVTPDXPETLC-XPWALMASSA-N +CH$LINK: ChemOnt CHEMONTID:0000162; Organic compounds; Organoheterocyclic compounds; Lactams; Beta lactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935357.txt b/BAFG/MSBNK-BAFG-CSL26052935357.txt index 5d6ad7dafac..587badc44aa 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935357.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935357.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=CC=C1[C@@H]2[C@H](C(=O)N2C3=CC=C(C=C3)F)CC[C@@H](C4=CC=C(C=C4) CH$IUPAC: InChI=1S/C24H21F2NO3/c25-17-5-1-15(2-6-17)22(29)14-13-21-23(16-3-11-20(28)12-4-16)27(24(21)30)19-9-7-18(26)8-10-19/h1-12,21-23,28-29H,13-14H2/t21-,22+,23-/m1/s1 CH$LINK: CAS 163222-33-1 CH$LINK: INCHIKEY OLNTVTPDXPETLC-XPWALMASSA-N +CH$LINK: ChemOnt CHEMONTID:0000162; Organic compounds; Organoheterocyclic compounds; Lactams; Beta lactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935358.txt b/BAFG/MSBNK-BAFG-CSL26052935358.txt index d52dacfbbe2..7af17d71ad2 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935358.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935358.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=CC=C1[C@@H]2[C@H](C(=O)N2C3=CC=C(C=C3)F)CC[C@@H](C4=CC=C(C=C4) CH$IUPAC: InChI=1S/C24H21F2NO3/c25-17-5-1-15(2-6-17)22(29)14-13-21-23(16-3-11-20(28)12-4-16)27(24(21)30)19-9-7-18(26)8-10-19/h1-12,21-23,28-29H,13-14H2/t21-,22+,23-/m1/s1 CH$LINK: CAS 163222-33-1 CH$LINK: INCHIKEY OLNTVTPDXPETLC-XPWALMASSA-N +CH$LINK: ChemOnt CHEMONTID:0000162; Organic compounds; Organoheterocyclic compounds; Lactams; Beta lactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935359.txt b/BAFG/MSBNK-BAFG-CSL26052935359.txt index 074967e9171..59b86f1f73b 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935359.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935359.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=CC=C1[C@@H]2[C@H](C(=O)N2C3=CC=C(C=C3)F)CC[C@@H](C4=CC=C(C=C4) CH$IUPAC: InChI=1S/C24H21F2NO3/c25-17-5-1-15(2-6-17)22(29)14-13-21-23(16-3-11-20(28)12-4-16)27(24(21)30)19-9-7-18(26)8-10-19/h1-12,21-23,28-29H,13-14H2/t21-,22+,23-/m1/s1 CH$LINK: CAS 163222-33-1 CH$LINK: INCHIKEY OLNTVTPDXPETLC-XPWALMASSA-N +CH$LINK: ChemOnt CHEMONTID:0000162; Organic compounds; Organoheterocyclic compounds; Lactams; Beta lactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935360.txt b/BAFG/MSBNK-BAFG-CSL26052935360.txt index 67d36297f34..b5051a3a523 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935360.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935360.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=CC=C1[C@@H]2[C@H](C(=O)N2C3=CC=C(C=C3)F)CC[C@@H](C4=CC=C(C=C4) CH$IUPAC: InChI=1S/C24H21F2NO3/c25-17-5-1-15(2-6-17)22(29)14-13-21-23(16-3-11-20(28)12-4-16)27(24(21)30)19-9-7-18(26)8-10-19/h1-12,21-23,28-29H,13-14H2/t21-,22+,23-/m1/s1 CH$LINK: CAS 163222-33-1 CH$LINK: INCHIKEY OLNTVTPDXPETLC-XPWALMASSA-N +CH$LINK: ChemOnt CHEMONTID:0000162; Organic compounds; Organoheterocyclic compounds; Lactams; Beta lactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935361.txt b/BAFG/MSBNK-BAFG-CSL26052935361.txt index 8ee918aa030..d65f8cf844f 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935361.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935361.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=CC=C1[C@@H]2[C@H](C(=O)N2C3=CC=C(C=C3)F)CC[C@@H](C4=CC=C(C=C4) CH$IUPAC: InChI=1S/C24H21F2NO3/c25-17-5-1-15(2-6-17)22(29)14-13-21-23(16-3-11-20(28)12-4-16)27(24(21)30)19-9-7-18(26)8-10-19/h1-12,21-23,28-29H,13-14H2/t21-,22+,23-/m1/s1 CH$LINK: CAS 163222-33-1 CH$LINK: INCHIKEY OLNTVTPDXPETLC-XPWALMASSA-N +CH$LINK: ChemOnt CHEMONTID:0000162; Organic compounds; Organoheterocyclic compounds; Lactams; Beta lactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935362.txt b/BAFG/MSBNK-BAFG-CSL26052935362.txt index b4a9e943ae8..e3b0dd5d2ee 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935362.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935362.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=CC=C1[C@@H]2[C@H](C(=O)N2C3=CC=C(C=C3)F)CC[C@@H](C4=CC=C(C=C4) CH$IUPAC: InChI=1S/C24H21F2NO3/c25-17-5-1-15(2-6-17)22(29)14-13-21-23(16-3-11-20(28)12-4-16)27(24(21)30)19-9-7-18(26)8-10-19/h1-12,21-23,28-29H,13-14H2/t21-,22+,23-/m1/s1 CH$LINK: CAS 163222-33-1 CH$LINK: INCHIKEY OLNTVTPDXPETLC-XPWALMASSA-N +CH$LINK: ChemOnt CHEMONTID:0000162; Organic compounds; Organoheterocyclic compounds; Lactams; Beta lactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935363.txt b/BAFG/MSBNK-BAFG-CSL26052935363.txt index 0ab3ee8074f..6aba1b545b5 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935363.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935363.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=CC=C1[C@@H]2[C@H](C(=O)N2C3=CC=C(C=C3)F)CC[C@@H](C4=CC=C(C=C4) CH$IUPAC: InChI=1S/C24H21F2NO3/c25-17-5-1-15(2-6-17)22(29)14-13-21-23(16-3-11-20(28)12-4-16)27(24(21)30)19-9-7-18(26)8-10-19/h1-12,21-23,28-29H,13-14H2/t21-,22+,23-/m1/s1 CH$LINK: CAS 163222-33-1 CH$LINK: INCHIKEY OLNTVTPDXPETLC-XPWALMASSA-N +CH$LINK: ChemOnt CHEMONTID:0000162; Organic compounds; Organoheterocyclic compounds; Lactams; Beta lactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935364.txt b/BAFG/MSBNK-BAFG-CSL26052935364.txt index c03b25b2a76..b51006d9747 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935364.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935364.txt @@ -14,6 +14,7 @@ CH$SMILES: C[C@H]1[C@H](O1)P(=O)(O)O CH$IUPAC: InChI=1S/C3H7O4P/c1-2-3(7-2)8(4,5)6/h2-3H,1H3,(H2,4,5,6)/t2-,3+/m0/s1 CH$LINK: CAS 23155-02-4 CH$LINK: INCHIKEY YMDXZJFXQJVXBF-STHAYSLISA-N +CH$LINK: ChemOnt CHEMONTID:0001302; Organic compounds; Organic acids and derivatives; Organic phosphonic acids and derivatives; Organic phosphonic acids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935365.txt b/BAFG/MSBNK-BAFG-CSL26052935365.txt index 277e9ed9950..4218829dcbf 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935365.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935365.txt @@ -14,6 +14,7 @@ CH$SMILES: C[C@H]1[C@H](O1)P(=O)(O)O CH$IUPAC: InChI=1S/C3H7O4P/c1-2-3(7-2)8(4,5)6/h2-3H,1H3,(H2,4,5,6)/t2-,3+/m0/s1 CH$LINK: CAS 23155-02-4 CH$LINK: INCHIKEY YMDXZJFXQJVXBF-STHAYSLISA-N +CH$LINK: ChemOnt CHEMONTID:0001302; Organic compounds; Organic acids and derivatives; Organic phosphonic acids and derivatives; Organic phosphonic acids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935366.txt b/BAFG/MSBNK-BAFG-CSL26052935366.txt index ed3866d2de5..0f3f7ff3183 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935366.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935366.txt @@ -14,6 +14,7 @@ CH$SMILES: C[C@H]1[C@H](O1)P(=O)(O)O CH$IUPAC: InChI=1S/C3H7O4P/c1-2-3(7-2)8(4,5)6/h2-3H,1H3,(H2,4,5,6)/t2-,3+/m0/s1 CH$LINK: CAS 23155-02-4 CH$LINK: INCHIKEY YMDXZJFXQJVXBF-STHAYSLISA-N +CH$LINK: ChemOnt CHEMONTID:0001302; Organic compounds; Organic acids and derivatives; Organic phosphonic acids and derivatives; Organic phosphonic acids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935367.txt b/BAFG/MSBNK-BAFG-CSL26052935367.txt index 0d919ee5767..518b84ca68b 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935367.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935367.txt @@ -14,6 +14,7 @@ CH$SMILES: C[C@H]1[C@H](O1)P(=O)(O)O CH$IUPAC: InChI=1S/C3H7O4P/c1-2-3(7-2)8(4,5)6/h2-3H,1H3,(H2,4,5,6)/t2-,3+/m0/s1 CH$LINK: CAS 23155-02-4 CH$LINK: INCHIKEY YMDXZJFXQJVXBF-STHAYSLISA-N +CH$LINK: ChemOnt CHEMONTID:0001302; Organic compounds; Organic acids and derivatives; Organic phosphonic acids and derivatives; Organic phosphonic acids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935368.txt b/BAFG/MSBNK-BAFG-CSL26052935368.txt index a4a6502641f..73294781d28 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935368.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935368.txt @@ -14,6 +14,7 @@ CH$SMILES: C[C@H]1[C@H](O1)P(=O)(O)O CH$IUPAC: InChI=1S/C3H7O4P/c1-2-3(7-2)8(4,5)6/h2-3H,1H3,(H2,4,5,6)/t2-,3+/m0/s1 CH$LINK: CAS 23155-02-4 CH$LINK: INCHIKEY YMDXZJFXQJVXBF-STHAYSLISA-N +CH$LINK: ChemOnt CHEMONTID:0001302; Organic compounds; Organic acids and derivatives; Organic phosphonic acids and derivatives; Organic phosphonic acids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935369.txt b/BAFG/MSBNK-BAFG-CSL26052935369.txt index 0112cf66f1f..d55595f6496 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935369.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935369.txt @@ -14,6 +14,7 @@ CH$SMILES: C[C@H]1[C@H](O1)P(=O)(O)O CH$IUPAC: InChI=1S/C3H7O4P/c1-2-3(7-2)8(4,5)6/h2-3H,1H3,(H2,4,5,6)/t2-,3+/m0/s1 CH$LINK: CAS 23155-02-4 CH$LINK: INCHIKEY YMDXZJFXQJVXBF-STHAYSLISA-N +CH$LINK: ChemOnt CHEMONTID:0001302; Organic compounds; Organic acids and derivatives; Organic phosphonic acids and derivatives; Organic phosphonic acids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935370.txt b/BAFG/MSBNK-BAFG-CSL26052935370.txt index 0ae593a0f6f..da91589e176 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935370.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935370.txt @@ -14,6 +14,7 @@ CH$SMILES: C[C@H]1[C@H](O1)P(=O)(O)O CH$IUPAC: InChI=1S/C3H7O4P/c1-2-3(7-2)8(4,5)6/h2-3H,1H3,(H2,4,5,6)/t2-,3+/m0/s1 CH$LINK: CAS 23155-02-4 CH$LINK: INCHIKEY YMDXZJFXQJVXBF-STHAYSLISA-N +CH$LINK: ChemOnt CHEMONTID:0001302; Organic compounds; Organic acids and derivatives; Organic phosphonic acids and derivatives; Organic phosphonic acids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935371.txt b/BAFG/MSBNK-BAFG-CSL26052935371.txt index 3847e0a6fb5..55e69b3246f 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935371.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935371.txt @@ -14,6 +14,7 @@ CH$SMILES: C[C@H]1[C@H](O1)P(=O)(O)O CH$IUPAC: InChI=1S/C3H7O4P/c1-2-3(7-2)8(4,5)6/h2-3H,1H3,(H2,4,5,6)/t2-,3+/m0/s1 CH$LINK: CAS 23155-02-4 CH$LINK: INCHIKEY YMDXZJFXQJVXBF-STHAYSLISA-N +CH$LINK: ChemOnt CHEMONTID:0001302; Organic compounds; Organic acids and derivatives; Organic phosphonic acids and derivatives; Organic phosphonic acids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935372.txt b/BAFG/MSBNK-BAFG-CSL26052935372.txt index c1c663aeecc..ad2ef226262 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935372.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935372.txt @@ -14,6 +14,7 @@ CH$SMILES: C[C@H]1[C@H](O1)P(=O)(O)O CH$IUPAC: InChI=1S/C3H7O4P/c1-2-3(7-2)8(4,5)6/h2-3H,1H3,(H2,4,5,6)/t2-,3+/m0/s1 CH$LINK: CAS 23155-02-4 CH$LINK: INCHIKEY YMDXZJFXQJVXBF-STHAYSLISA-N +CH$LINK: ChemOnt CHEMONTID:0001302; Organic compounds; Organic acids and derivatives; Organic phosphonic acids and derivatives; Organic phosphonic acids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935373.txt b/BAFG/MSBNK-BAFG-CSL26052935373.txt index 8dd54cf1ab0..8317d65ea7e 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935373.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935373.txt @@ -14,6 +14,7 @@ CH$SMILES: C[C@H]1[C@H](O1)P(=O)(O)O CH$IUPAC: InChI=1S/C3H7O4P/c1-2-3(7-2)8(4,5)6/h2-3H,1H3,(H2,4,5,6)/t2-,3+/m0/s1 CH$LINK: CAS 23155-02-4 CH$LINK: INCHIKEY YMDXZJFXQJVXBF-STHAYSLISA-N +CH$LINK: ChemOnt CHEMONTID:0001302; Organic compounds; Organic acids and derivatives; Organic phosphonic acids and derivatives; Organic phosphonic acids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935374.txt b/BAFG/MSBNK-BAFG-CSL26052935374.txt index 6a87a26f5f3..c010573da15 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935374.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935374.txt @@ -14,6 +14,7 @@ CH$SMILES: C[C@H]1[C@H](O1)P(=O)(O)O CH$IUPAC: InChI=1S/C3H7O4P/c1-2-3(7-2)8(4,5)6/h2-3H,1H3,(H2,4,5,6)/t2-,3+/m0/s1 CH$LINK: CAS 23155-02-4 CH$LINK: INCHIKEY YMDXZJFXQJVXBF-STHAYSLISA-N +CH$LINK: ChemOnt CHEMONTID:0001302; Organic compounds; Organic acids and derivatives; Organic phosphonic acids and derivatives; Organic phosphonic acids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935375.txt b/BAFG/MSBNK-BAFG-CSL26052935375.txt index cc8b9d17028..365014ac84a 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935375.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935375.txt @@ -14,6 +14,7 @@ CH$SMILES: C[C@H]1[C@H](O1)P(=O)(O)O CH$IUPAC: InChI=1S/C3H7O4P/c1-2-3(7-2)8(4,5)6/h2-3H,1H3,(H2,4,5,6)/t2-,3+/m0/s1 CH$LINK: CAS 23155-02-4 CH$LINK: INCHIKEY YMDXZJFXQJVXBF-STHAYSLISA-N +CH$LINK: ChemOnt CHEMONTID:0001302; Organic compounds; Organic acids and derivatives; Organic phosphonic acids and derivatives; Organic phosphonic acids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935376.txt b/BAFG/MSBNK-BAFG-CSL26052935376.txt index 502089da649..8849a0d7377 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935376.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935376.txt @@ -14,6 +14,7 @@ CH$SMILES: C[C@H]1[C@H](O1)P(=O)(O)O CH$IUPAC: InChI=1S/C3H7O4P/c1-2-3(7-2)8(4,5)6/h2-3H,1H3,(H2,4,5,6)/t2-,3+/m0/s1 CH$LINK: CAS 23155-02-4 CH$LINK: INCHIKEY YMDXZJFXQJVXBF-STHAYSLISA-N +CH$LINK: ChemOnt CHEMONTID:0001302; Organic compounds; Organic acids and derivatives; Organic phosphonic acids and derivatives; Organic phosphonic acids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935377.txt b/BAFG/MSBNK-BAFG-CSL26052935377.txt index 4d89c3832f1..215c2441523 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935377.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935377.txt @@ -14,6 +14,7 @@ CH$SMILES: C[C@H]1[C@H](O1)P(=O)(O)O CH$IUPAC: InChI=1S/C3H7O4P/c1-2-3(7-2)8(4,5)6/h2-3H,1H3,(H2,4,5,6)/t2-,3+/m0/s1 CH$LINK: CAS 23155-02-4 CH$LINK: INCHIKEY YMDXZJFXQJVXBF-STHAYSLISA-N +CH$LINK: ChemOnt CHEMONTID:0001302; Organic compounds; Organic acids and derivatives; Organic phosphonic acids and derivatives; Organic phosphonic acids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935378.txt b/BAFG/MSBNK-BAFG-CSL26052935378.txt index fdc1505894e..1577d0b3dd8 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935378.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935378.txt @@ -14,6 +14,7 @@ CH$SMILES: C[C@H]1[C@H](O1)P(=O)(O)O CH$IUPAC: InChI=1S/C3H7O4P/c1-2-3(7-2)8(4,5)6/h2-3H,1H3,(H2,4,5,6)/t2-,3+/m0/s1 CH$LINK: CAS 23155-02-4 CH$LINK: INCHIKEY YMDXZJFXQJVXBF-STHAYSLISA-N +CH$LINK: ChemOnt CHEMONTID:0001302; Organic compounds; Organic acids and derivatives; Organic phosphonic acids and derivatives; Organic phosphonic acids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935379.txt b/BAFG/MSBNK-BAFG-CSL26052935379.txt index 6aba3cfdb83..8504b0d90e2 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935379.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935379.txt @@ -14,6 +14,7 @@ CH$SMILES: C[C@H]1[C@H](O1)P(=O)(O)O CH$IUPAC: InChI=1S/C3H7O4P/c1-2-3(7-2)8(4,5)6/h2-3H,1H3,(H2,4,5,6)/t2-,3+/m0/s1 CH$LINK: CAS 23155-02-4 CH$LINK: INCHIKEY YMDXZJFXQJVXBF-STHAYSLISA-N +CH$LINK: ChemOnt CHEMONTID:0001302; Organic compounds; Organic acids and derivatives; Organic phosphonic acids and derivatives; Organic phosphonic acids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935380.txt b/BAFG/MSBNK-BAFG-CSL26052935380.txt index 16a91d6a503..4a63d215d7c 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935380.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935380.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CN=CC=C1C(=O)NN CH$IUPAC: InChI=1S/C6H7N3O/c7-9-6(10)5-1-3-8-4-2-5/h1-4H,7H2,(H,9,10) CH$LINK: CAS 54-85-3 CH$LINK: INCHIKEY QRXWMOHMRWLFEY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001322; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridinecarboxylic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935381.txt b/BAFG/MSBNK-BAFG-CSL26052935381.txt index 1d361248341..690c1a0dfae 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935381.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935381.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CN=CC=C1C(=O)NN CH$IUPAC: InChI=1S/C6H7N3O/c7-9-6(10)5-1-3-8-4-2-5/h1-4H,7H2,(H,9,10) CH$LINK: CAS 54-85-3 CH$LINK: INCHIKEY QRXWMOHMRWLFEY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001322; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridinecarboxylic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935382.txt b/BAFG/MSBNK-BAFG-CSL26052935382.txt index 2107b7399a1..b897d7641c1 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935382.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935382.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CN=CC=C1C(=O)NN CH$IUPAC: InChI=1S/C6H7N3O/c7-9-6(10)5-1-3-8-4-2-5/h1-4H,7H2,(H,9,10) CH$LINK: CAS 54-85-3 CH$LINK: INCHIKEY QRXWMOHMRWLFEY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001322; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridinecarboxylic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935383.txt b/BAFG/MSBNK-BAFG-CSL26052935383.txt index f34008ac586..9deb45b7e73 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935383.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935383.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CN=CC=C1C(=O)NN CH$IUPAC: InChI=1S/C6H7N3O/c7-9-6(10)5-1-3-8-4-2-5/h1-4H,7H2,(H,9,10) CH$LINK: CAS 54-85-3 CH$LINK: INCHIKEY QRXWMOHMRWLFEY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001322; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridinecarboxylic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935384.txt b/BAFG/MSBNK-BAFG-CSL26052935384.txt index 0bf5e64fc68..1a62e77763e 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935384.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935384.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CN=CC=C1C(=O)NN CH$IUPAC: InChI=1S/C6H7N3O/c7-9-6(10)5-1-3-8-4-2-5/h1-4H,7H2,(H,9,10) CH$LINK: CAS 54-85-3 CH$LINK: INCHIKEY QRXWMOHMRWLFEY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001322; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridinecarboxylic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935385.txt b/BAFG/MSBNK-BAFG-CSL26052935385.txt index c4f16c98b43..59670f9cd9d 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935385.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935385.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CN=CC=C1C(=O)NN CH$IUPAC: InChI=1S/C6H7N3O/c7-9-6(10)5-1-3-8-4-2-5/h1-4H,7H2,(H,9,10) CH$LINK: CAS 54-85-3 CH$LINK: INCHIKEY QRXWMOHMRWLFEY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001322; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridinecarboxylic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935386.txt b/BAFG/MSBNK-BAFG-CSL26052935386.txt index ddc35b137d4..0d126c35654 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935386.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935386.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CN=CC=C1C(=O)NN CH$IUPAC: InChI=1S/C6H7N3O/c7-9-6(10)5-1-3-8-4-2-5/h1-4H,7H2,(H,9,10) CH$LINK: CAS 54-85-3 CH$LINK: INCHIKEY QRXWMOHMRWLFEY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001322; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridinecarboxylic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935387.txt b/BAFG/MSBNK-BAFG-CSL26052935387.txt index 4f6e4506b0b..fc95350f3bc 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935387.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935387.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CN=CC=C1C(=O)NN CH$IUPAC: InChI=1S/C6H7N3O/c7-9-6(10)5-1-3-8-4-2-5/h1-4H,7H2,(H,9,10) CH$LINK: CAS 54-85-3 CH$LINK: INCHIKEY QRXWMOHMRWLFEY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001322; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridinecarboxylic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935388.txt b/BAFG/MSBNK-BAFG-CSL26052935388.txt index be7462b9ecf..923e8ab7cb7 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935388.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935388.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CN=CC=C1C(=O)NN CH$IUPAC: InChI=1S/C6H7N3O/c7-9-6(10)5-1-3-8-4-2-5/h1-4H,7H2,(H,9,10) CH$LINK: CAS 54-85-3 CH$LINK: INCHIKEY QRXWMOHMRWLFEY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001322; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridinecarboxylic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935389.txt b/BAFG/MSBNK-BAFG-CSL26052935389.txt index 11e94f071bc..150f317d908 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935389.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935389.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CN=CC=C1C(=O)NN CH$IUPAC: InChI=1S/C6H7N3O/c7-9-6(10)5-1-3-8-4-2-5/h1-4H,7H2,(H,9,10) CH$LINK: CAS 54-85-3 CH$LINK: INCHIKEY QRXWMOHMRWLFEY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001322; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridinecarboxylic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935390.txt b/BAFG/MSBNK-BAFG-CSL26052935390.txt index 28f5c9a4f6a..8a2a14ca5db 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935390.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935390.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CN=CC=C1C(=O)NN CH$IUPAC: InChI=1S/C6H7N3O/c7-9-6(10)5-1-3-8-4-2-5/h1-4H,7H2,(H,9,10) CH$LINK: CAS 54-85-3 CH$LINK: INCHIKEY QRXWMOHMRWLFEY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001322; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridinecarboxylic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935391.txt b/BAFG/MSBNK-BAFG-CSL26052935391.txt index 7d5b102ea01..a382b787c9f 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935391.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935391.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CN=CC=C1C(=O)NN CH$IUPAC: InChI=1S/C6H7N3O/c7-9-6(10)5-1-3-8-4-2-5/h1-4H,7H2,(H,9,10) CH$LINK: CAS 54-85-3 CH$LINK: INCHIKEY QRXWMOHMRWLFEY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001322; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridinecarboxylic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935392.txt b/BAFG/MSBNK-BAFG-CSL26052935392.txt index 3bfe8d8ebe0..36eb5aef362 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935392.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935392.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CN=CC=C1C(=O)NN CH$IUPAC: InChI=1S/C6H7N3O/c7-9-6(10)5-1-3-8-4-2-5/h1-4H,7H2,(H,9,10) CH$LINK: CAS 54-85-3 CH$LINK: INCHIKEY QRXWMOHMRWLFEY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001322; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridinecarboxylic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935393.txt b/BAFG/MSBNK-BAFG-CSL26052935393.txt index 77e3ea820a5..1e7f6d226b8 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935393.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935393.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CN=CC=C1C(=O)NN CH$IUPAC: InChI=1S/C6H7N3O/c7-9-6(10)5-1-3-8-4-2-5/h1-4H,7H2,(H,9,10) CH$LINK: CAS 54-85-3 CH$LINK: INCHIKEY QRXWMOHMRWLFEY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001322; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridinecarboxylic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935394.txt b/BAFG/MSBNK-BAFG-CSL26052935394.txt index 891ed007cf4..cd37507aa80 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935394.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935394.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CN=CC=C1C(=O)NN CH$IUPAC: InChI=1S/C6H7N3O/c7-9-6(10)5-1-3-8-4-2-5/h1-4H,7H2,(H,9,10) CH$LINK: CAS 54-85-3 CH$LINK: INCHIKEY QRXWMOHMRWLFEY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001322; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridinecarboxylic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935395.txt b/BAFG/MSBNK-BAFG-CSL26052935395.txt index cfd90de51b7..4068b4b0be9 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935395.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935395.txt @@ -14,6 +14,7 @@ CH$SMILES: C[C@](CC1=CC(=C(C=C1)O)O)(C(=O)O)N CH$IUPAC: InChI=1S/C10H13NO4/c1-10(11,9(14)15)5-6-2-3-7(12)8(13)4-6/h2-4,12-13H,5,11H2,1H3,(H,14,15)/t10-/m0/s1 CH$LINK: CAS 555-30-6 CH$LINK: INCHIKEY CJCSPKMFHVPWAR-JTQLQIEISA-N +CH$LINK: ChemOnt CHEMONTID:0002551; Organic compounds; Phenylpropanoids and polyketides; Phenylpropanoic acids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935396.txt b/BAFG/MSBNK-BAFG-CSL26052935396.txt index 976d546d448..7b91b1f1a6e 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935396.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935396.txt @@ -14,6 +14,7 @@ CH$SMILES: C[C@](CC1=CC(=C(C=C1)O)O)(C(=O)O)N CH$IUPAC: InChI=1S/C10H13NO4/c1-10(11,9(14)15)5-6-2-3-7(12)8(13)4-6/h2-4,12-13H,5,11H2,1H3,(H,14,15)/t10-/m0/s1 CH$LINK: CAS 555-30-6 CH$LINK: INCHIKEY CJCSPKMFHVPWAR-JTQLQIEISA-N +CH$LINK: ChemOnt CHEMONTID:0002551; Organic compounds; Phenylpropanoids and polyketides; Phenylpropanoic acids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935397.txt b/BAFG/MSBNK-BAFG-CSL26052935397.txt index 8d55c0629a6..b75fda075fb 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935397.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935397.txt @@ -14,6 +14,7 @@ CH$SMILES: C[C@](CC1=CC(=C(C=C1)O)O)(C(=O)O)N CH$IUPAC: InChI=1S/C10H13NO4/c1-10(11,9(14)15)5-6-2-3-7(12)8(13)4-6/h2-4,12-13H,5,11H2,1H3,(H,14,15)/t10-/m0/s1 CH$LINK: CAS 555-30-6 CH$LINK: INCHIKEY CJCSPKMFHVPWAR-JTQLQIEISA-N +CH$LINK: ChemOnt CHEMONTID:0002551; Organic compounds; Phenylpropanoids and polyketides; Phenylpropanoic acids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935398.txt b/BAFG/MSBNK-BAFG-CSL26052935398.txt index ebc1d4db8ed..596aa6b509c 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935398.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935398.txt @@ -14,6 +14,7 @@ CH$SMILES: C[C@](CC1=CC(=C(C=C1)O)O)(C(=O)O)N CH$IUPAC: InChI=1S/C10H13NO4/c1-10(11,9(14)15)5-6-2-3-7(12)8(13)4-6/h2-4,12-13H,5,11H2,1H3,(H,14,15)/t10-/m0/s1 CH$LINK: CAS 555-30-6 CH$LINK: INCHIKEY CJCSPKMFHVPWAR-JTQLQIEISA-N +CH$LINK: ChemOnt CHEMONTID:0002551; Organic compounds; Phenylpropanoids and polyketides; Phenylpropanoic acids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935399.txt b/BAFG/MSBNK-BAFG-CSL26052935399.txt index b501ec52afb..577562cdc5f 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935399.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935399.txt @@ -14,6 +14,7 @@ CH$SMILES: C[C@](CC1=CC(=C(C=C1)O)O)(C(=O)O)N CH$IUPAC: InChI=1S/C10H13NO4/c1-10(11,9(14)15)5-6-2-3-7(12)8(13)4-6/h2-4,12-13H,5,11H2,1H3,(H,14,15)/t10-/m0/s1 CH$LINK: CAS 555-30-6 CH$LINK: INCHIKEY CJCSPKMFHVPWAR-JTQLQIEISA-N +CH$LINK: ChemOnt CHEMONTID:0002551; Organic compounds; Phenylpropanoids and polyketides; Phenylpropanoic acids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935400.txt b/BAFG/MSBNK-BAFG-CSL26052935400.txt index 7af89ad1535..f3674c34f68 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935400.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935400.txt @@ -14,6 +14,7 @@ CH$SMILES: C[C@](CC1=CC(=C(C=C1)O)O)(C(=O)O)N CH$IUPAC: InChI=1S/C10H13NO4/c1-10(11,9(14)15)5-6-2-3-7(12)8(13)4-6/h2-4,12-13H,5,11H2,1H3,(H,14,15)/t10-/m0/s1 CH$LINK: CAS 555-30-6 CH$LINK: INCHIKEY CJCSPKMFHVPWAR-JTQLQIEISA-N +CH$LINK: ChemOnt CHEMONTID:0002551; Organic compounds; Phenylpropanoids and polyketides; Phenylpropanoic acids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935401.txt b/BAFG/MSBNK-BAFG-CSL26052935401.txt index 9c3464690ac..764702e38d5 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935401.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935401.txt @@ -14,6 +14,7 @@ CH$SMILES: C[C@](CC1=CC(=C(C=C1)O)O)(C(=O)O)N CH$IUPAC: InChI=1S/C10H13NO4/c1-10(11,9(14)15)5-6-2-3-7(12)8(13)4-6/h2-4,12-13H,5,11H2,1H3,(H,14,15)/t10-/m0/s1 CH$LINK: CAS 555-30-6 CH$LINK: INCHIKEY CJCSPKMFHVPWAR-JTQLQIEISA-N +CH$LINK: ChemOnt CHEMONTID:0002551; Organic compounds; Phenylpropanoids and polyketides; Phenylpropanoic acids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935402.txt b/BAFG/MSBNK-BAFG-CSL26052935402.txt index 6cd3768655d..d28b81a566c 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935402.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935402.txt @@ -14,6 +14,7 @@ CH$SMILES: C[C@](CC1=CC(=C(C=C1)O)O)(C(=O)O)N CH$IUPAC: InChI=1S/C10H13NO4/c1-10(11,9(14)15)5-6-2-3-7(12)8(13)4-6/h2-4,12-13H,5,11H2,1H3,(H,14,15)/t10-/m0/s1 CH$LINK: CAS 555-30-6 CH$LINK: INCHIKEY CJCSPKMFHVPWAR-JTQLQIEISA-N +CH$LINK: ChemOnt CHEMONTID:0002551; Organic compounds; Phenylpropanoids and polyketides; Phenylpropanoic acids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935403.txt b/BAFG/MSBNK-BAFG-CSL26052935403.txt index 0fdb85a6701..2cbe6faad8a 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935403.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935403.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=C2COC(=O)C2=C(C(=C1OC)C/C=C(\C)/CCC(=O)OCCN3CCOCC3)O CH$IUPAC: InChI=1S/C23H31NO7/c1-15(5-7-19(25)30-13-10-24-8-11-29-12-9-24)4-6-17-21(26)20-18(14-31-23(20)27)16(2)22(17)28-3/h4,26H,5-14H2,1-3H3/b15-4+ CH$LINK: CAS 128794-94-5 CH$LINK: INCHIKEY RTGDFNSFWBGLEC-SYZQJQIISA-N +CH$LINK: ChemOnt CHEMONTID:0003409; Organic compounds; Organoheterocyclic compounds; Isocoumarans; Isobenzofuranones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935404.txt b/BAFG/MSBNK-BAFG-CSL26052935404.txt index 6c48993bd63..83cd7d87cb7 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935404.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935404.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=C2COC(=O)C2=C(C(=C1OC)C/C=C(\C)/CCC(=O)OCCN3CCOCC3)O CH$IUPAC: InChI=1S/C23H31NO7/c1-15(5-7-19(25)30-13-10-24-8-11-29-12-9-24)4-6-17-21(26)20-18(14-31-23(20)27)16(2)22(17)28-3/h4,26H,5-14H2,1-3H3/b15-4+ CH$LINK: CAS 128794-94-5 CH$LINK: INCHIKEY RTGDFNSFWBGLEC-SYZQJQIISA-N +CH$LINK: ChemOnt CHEMONTID:0003409; Organic compounds; Organoheterocyclic compounds; Isocoumarans; Isobenzofuranones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935405.txt b/BAFG/MSBNK-BAFG-CSL26052935405.txt index 8956c738d43..0c432e35a71 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935405.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935405.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=C2COC(=O)C2=C(C(=C1OC)C/C=C(\C)/CCC(=O)OCCN3CCOCC3)O CH$IUPAC: InChI=1S/C23H31NO7/c1-15(5-7-19(25)30-13-10-24-8-11-29-12-9-24)4-6-17-21(26)20-18(14-31-23(20)27)16(2)22(17)28-3/h4,26H,5-14H2,1-3H3/b15-4+ CH$LINK: CAS 128794-94-5 CH$LINK: INCHIKEY RTGDFNSFWBGLEC-SYZQJQIISA-N +CH$LINK: ChemOnt CHEMONTID:0003409; Organic compounds; Organoheterocyclic compounds; Isocoumarans; Isobenzofuranones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935406.txt b/BAFG/MSBNK-BAFG-CSL26052935406.txt index b333d6138a7..c28d9fbdafd 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935406.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935406.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=C2COC(=O)C2=C(C(=C1OC)C/C=C(\C)/CCC(=O)OCCN3CCOCC3)O CH$IUPAC: InChI=1S/C23H31NO7/c1-15(5-7-19(25)30-13-10-24-8-11-29-12-9-24)4-6-17-21(26)20-18(14-31-23(20)27)16(2)22(17)28-3/h4,26H,5-14H2,1-3H3/b15-4+ CH$LINK: CAS 128794-94-5 CH$LINK: INCHIKEY RTGDFNSFWBGLEC-SYZQJQIISA-N +CH$LINK: ChemOnt CHEMONTID:0003409; Organic compounds; Organoheterocyclic compounds; Isocoumarans; Isobenzofuranones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935407.txt b/BAFG/MSBNK-BAFG-CSL26052935407.txt index cd8e2b37e7f..9a62a6be4d5 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935407.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935407.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=C2COC(=O)C2=C(C(=C1OC)C/C=C(\C)/CCC(=O)OCCN3CCOCC3)O CH$IUPAC: InChI=1S/C23H31NO7/c1-15(5-7-19(25)30-13-10-24-8-11-29-12-9-24)4-6-17-21(26)20-18(14-31-23(20)27)16(2)22(17)28-3/h4,26H,5-14H2,1-3H3/b15-4+ CH$LINK: CAS 128794-94-5 CH$LINK: INCHIKEY RTGDFNSFWBGLEC-SYZQJQIISA-N +CH$LINK: ChemOnt CHEMONTID:0003409; Organic compounds; Organoheterocyclic compounds; Isocoumarans; Isobenzofuranones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935408.txt b/BAFG/MSBNK-BAFG-CSL26052935408.txt index 48116484441..30167b1354a 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935408.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935408.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=C2COC(=O)C2=C(C(=C1OC)C/C=C(\C)/CCC(=O)OCCN3CCOCC3)O CH$IUPAC: InChI=1S/C23H31NO7/c1-15(5-7-19(25)30-13-10-24-8-11-29-12-9-24)4-6-17-21(26)20-18(14-31-23(20)27)16(2)22(17)28-3/h4,26H,5-14H2,1-3H3/b15-4+ CH$LINK: CAS 128794-94-5 CH$LINK: INCHIKEY RTGDFNSFWBGLEC-SYZQJQIISA-N +CH$LINK: ChemOnt CHEMONTID:0003409; Organic compounds; Organoheterocyclic compounds; Isocoumarans; Isobenzofuranones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935409.txt b/BAFG/MSBNK-BAFG-CSL26052935409.txt index 5edad751820..59df931ef2a 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935409.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935409.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=C2COC(=O)C2=C(C(=C1OC)C/C=C(\C)/CCC(=O)OCCN3CCOCC3)O CH$IUPAC: InChI=1S/C23H31NO7/c1-15(5-7-19(25)30-13-10-24-8-11-29-12-9-24)4-6-17-21(26)20-18(14-31-23(20)27)16(2)22(17)28-3/h4,26H,5-14H2,1-3H3/b15-4+ CH$LINK: CAS 128794-94-5 CH$LINK: INCHIKEY RTGDFNSFWBGLEC-SYZQJQIISA-N +CH$LINK: ChemOnt CHEMONTID:0003409; Organic compounds; Organoheterocyclic compounds; Isocoumarans; Isobenzofuranones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935410.txt b/BAFG/MSBNK-BAFG-CSL26052935410.txt index 9f92a0105cc..5ab71dac2ef 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935410.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935410.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=C2COC(=O)C2=C(C(=C1OC)C/C=C(\C)/CCC(=O)OCCN3CCOCC3)O CH$IUPAC: InChI=1S/C23H31NO7/c1-15(5-7-19(25)30-13-10-24-8-11-29-12-9-24)4-6-17-21(26)20-18(14-31-23(20)27)16(2)22(17)28-3/h4,26H,5-14H2,1-3H3/b15-4+ CH$LINK: CAS 128794-94-5 CH$LINK: INCHIKEY RTGDFNSFWBGLEC-SYZQJQIISA-N +CH$LINK: ChemOnt CHEMONTID:0003409; Organic compounds; Organoheterocyclic compounds; Isocoumarans; Isobenzofuranones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935411.txt b/BAFG/MSBNK-BAFG-CSL26052935411.txt index c25215b8d12..6a52d2459d8 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935411.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935411.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=C2COC(=O)C2=C(C(=C1OC)C/C=C(\C)/CCC(=O)OCCN3CCOCC3)O CH$IUPAC: InChI=1S/C23H31NO7/c1-15(5-7-19(25)30-13-10-24-8-11-29-12-9-24)4-6-17-21(26)20-18(14-31-23(20)27)16(2)22(17)28-3/h4,26H,5-14H2,1-3H3/b15-4+ CH$LINK: CAS 128794-94-5 CH$LINK: INCHIKEY RTGDFNSFWBGLEC-SYZQJQIISA-N +CH$LINK: ChemOnt CHEMONTID:0003409; Organic compounds; Organoheterocyclic compounds; Isocoumarans; Isobenzofuranones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935412.txt b/BAFG/MSBNK-BAFG-CSL26052935412.txt index fd0e1daf105..d2b485fdcdf 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935412.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935412.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=C2COC(=O)C2=C(C(=C1OC)C/C=C(\C)/CCC(=O)OCCN3CCOCC3)O CH$IUPAC: InChI=1S/C23H31NO7/c1-15(5-7-19(25)30-13-10-24-8-11-29-12-9-24)4-6-17-21(26)20-18(14-31-23(20)27)16(2)22(17)28-3/h4,26H,5-14H2,1-3H3/b15-4+ CH$LINK: CAS 128794-94-5 CH$LINK: INCHIKEY RTGDFNSFWBGLEC-SYZQJQIISA-N +CH$LINK: ChemOnt CHEMONTID:0003409; Organic compounds; Organoheterocyclic compounds; Isocoumarans; Isobenzofuranones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935413.txt b/BAFG/MSBNK-BAFG-CSL26052935413.txt index c2dfa75710c..354638b4de6 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935413.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935413.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=C2COC(=O)C2=C(C(=C1OC)C/C=C(\C)/CCC(=O)OCCN3CCOCC3)O CH$IUPAC: InChI=1S/C23H31NO7/c1-15(5-7-19(25)30-13-10-24-8-11-29-12-9-24)4-6-17-21(26)20-18(14-31-23(20)27)16(2)22(17)28-3/h4,26H,5-14H2,1-3H3/b15-4+ CH$LINK: CAS 128794-94-5 CH$LINK: INCHIKEY RTGDFNSFWBGLEC-SYZQJQIISA-N +CH$LINK: ChemOnt CHEMONTID:0003409; Organic compounds; Organoheterocyclic compounds; Isocoumarans; Isobenzofuranones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935414.txt b/BAFG/MSBNK-BAFG-CSL26052935414.txt index 0b386cd3df2..9f1deca55c4 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935414.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935414.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=C2COC(=O)C2=C(C(=C1OC)C/C=C(\C)/CCC(=O)OCCN3CCOCC3)O CH$IUPAC: InChI=1S/C23H31NO7/c1-15(5-7-19(25)30-13-10-24-8-11-29-12-9-24)4-6-17-21(26)20-18(14-31-23(20)27)16(2)22(17)28-3/h4,26H,5-14H2,1-3H3/b15-4+ CH$LINK: CAS 128794-94-5 CH$LINK: INCHIKEY RTGDFNSFWBGLEC-SYZQJQIISA-N +CH$LINK: ChemOnt CHEMONTID:0003409; Organic compounds; Organoheterocyclic compounds; Isocoumarans; Isobenzofuranones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935415.txt b/BAFG/MSBNK-BAFG-CSL26052935415.txt index e7868fdd02d..4302e1c3193 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935415.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935415.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=C2COC(=O)C2=C(C(=C1OC)C/C=C(\C)/CCC(=O)OCCN3CCOCC3)O CH$IUPAC: InChI=1S/C23H31NO7/c1-15(5-7-19(25)30-13-10-24-8-11-29-12-9-24)4-6-17-21(26)20-18(14-31-23(20)27)16(2)22(17)28-3/h4,26H,5-14H2,1-3H3/b15-4+ CH$LINK: CAS 128794-94-5 CH$LINK: INCHIKEY RTGDFNSFWBGLEC-SYZQJQIISA-N +CH$LINK: ChemOnt CHEMONTID:0003409; Organic compounds; Organoheterocyclic compounds; Isocoumarans; Isobenzofuranones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935416.txt b/BAFG/MSBNK-BAFG-CSL26052935416.txt index 766f6e2de89..97cde7859b6 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935416.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935416.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=C2COC(=O)C2=C(C(=C1OC)C/C=C(\C)/CCC(=O)OCCN3CCOCC3)O CH$IUPAC: InChI=1S/C23H31NO7/c1-15(5-7-19(25)30-13-10-24-8-11-29-12-9-24)4-6-17-21(26)20-18(14-31-23(20)27)16(2)22(17)28-3/h4,26H,5-14H2,1-3H3/b15-4+ CH$LINK: CAS 128794-94-5 CH$LINK: INCHIKEY RTGDFNSFWBGLEC-SYZQJQIISA-N +CH$LINK: ChemOnt CHEMONTID:0003409; Organic compounds; Organoheterocyclic compounds; Isocoumarans; Isobenzofuranones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935417.txt b/BAFG/MSBNK-BAFG-CSL26052935417.txt index 8862c186fd7..f9695cccce3 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935417.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935417.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=C2COC(=O)C2=C(C(=C1OC)C/C=C(\C)/CCC(=O)OCCN3CCOCC3)O CH$IUPAC: InChI=1S/C23H31NO7/c1-15(5-7-19(25)30-13-10-24-8-11-29-12-9-24)4-6-17-21(26)20-18(14-31-23(20)27)16(2)22(17)28-3/h4,26H,5-14H2,1-3H3/b15-4+ CH$LINK: CAS 128794-94-5 CH$LINK: INCHIKEY RTGDFNSFWBGLEC-SYZQJQIISA-N +CH$LINK: ChemOnt CHEMONTID:0003409; Organic compounds; Organoheterocyclic compounds; Isocoumarans; Isobenzofuranones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935418.txt b/BAFG/MSBNK-BAFG-CSL26052935418.txt index 503dc6cf478..84631066c0d 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935418.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935418.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=C2COC(=O)C2=C(C(=C1OC)C/C=C(\C)/CCC(=O)OCCN3CCOCC3)O CH$IUPAC: InChI=1S/C23H31NO7/c1-15(5-7-19(25)30-13-10-24-8-11-29-12-9-24)4-6-17-21(26)20-18(14-31-23(20)27)16(2)22(17)28-3/h4,26H,5-14H2,1-3H3/b15-4+ CH$LINK: CAS 128794-94-5 CH$LINK: INCHIKEY RTGDFNSFWBGLEC-SYZQJQIISA-N +CH$LINK: ChemOnt CHEMONTID:0003409; Organic compounds; Organoheterocyclic compounds; Isocoumarans; Isobenzofuranones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935419.txt b/BAFG/MSBNK-BAFG-CSL26052935419.txt index ba5b95a906e..e5312d8d149 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935419.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935419.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=CC2=C(S1)NC3=CC=CC=C3N=C2N4CCN(CC4)C CH$IUPAC: InChI=1S/C17H20N4S/c1-12-11-13-16(21-9-7-20(2)8-10-21)18-14-5-3-4-6-15(14)19-17(13)22-12/h3-6,11,19H,7-10H2,1-2H3 CH$LINK: CAS 132539-06-1 CH$LINK: INCHIKEY KVWDHTXUZHCGIO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000295; Organic compounds; Organoheterocyclic compounds; Benzodiazepines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935420.txt b/BAFG/MSBNK-BAFG-CSL26052935420.txt index 400907d9771..87d8ad4625b 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935420.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935420.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=CC2=C(S1)NC3=CC=CC=C3N=C2N4CCN(CC4)C CH$IUPAC: InChI=1S/C17H20N4S/c1-12-11-13-16(21-9-7-20(2)8-10-21)18-14-5-3-4-6-15(14)19-17(13)22-12/h3-6,11,19H,7-10H2,1-2H3 CH$LINK: CAS 132539-06-1 CH$LINK: INCHIKEY KVWDHTXUZHCGIO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000295; Organic compounds; Organoheterocyclic compounds; Benzodiazepines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935421.txt b/BAFG/MSBNK-BAFG-CSL26052935421.txt index a854ccbd7cc..cc4fea17ee5 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935421.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935421.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=CC2=C(S1)NC3=CC=CC=C3N=C2N4CCN(CC4)C CH$IUPAC: InChI=1S/C17H20N4S/c1-12-11-13-16(21-9-7-20(2)8-10-21)18-14-5-3-4-6-15(14)19-17(13)22-12/h3-6,11,19H,7-10H2,1-2H3 CH$LINK: CAS 132539-06-1 CH$LINK: INCHIKEY KVWDHTXUZHCGIO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000295; Organic compounds; Organoheterocyclic compounds; Benzodiazepines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935422.txt b/BAFG/MSBNK-BAFG-CSL26052935422.txt index 5409864e687..cdab95c8734 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935422.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935422.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=CC2=C(S1)NC3=CC=CC=C3N=C2N4CCN(CC4)C CH$IUPAC: InChI=1S/C17H20N4S/c1-12-11-13-16(21-9-7-20(2)8-10-21)18-14-5-3-4-6-15(14)19-17(13)22-12/h3-6,11,19H,7-10H2,1-2H3 CH$LINK: CAS 132539-06-1 CH$LINK: INCHIKEY KVWDHTXUZHCGIO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000295; Organic compounds; Organoheterocyclic compounds; Benzodiazepines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935423.txt b/BAFG/MSBNK-BAFG-CSL26052935423.txt index b663a49219e..2d3298fa530 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935423.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935423.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=CC2=C(S1)NC3=CC=CC=C3N=C2N4CCN(CC4)C CH$IUPAC: InChI=1S/C17H20N4S/c1-12-11-13-16(21-9-7-20(2)8-10-21)18-14-5-3-4-6-15(14)19-17(13)22-12/h3-6,11,19H,7-10H2,1-2H3 CH$LINK: CAS 132539-06-1 CH$LINK: INCHIKEY KVWDHTXUZHCGIO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000295; Organic compounds; Organoheterocyclic compounds; Benzodiazepines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935424.txt b/BAFG/MSBNK-BAFG-CSL26052935424.txt index adf32ac1e64..eaa079232b5 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935424.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935424.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=CC2=C(S1)NC3=CC=CC=C3N=C2N4CCN(CC4)C CH$IUPAC: InChI=1S/C17H20N4S/c1-12-11-13-16(21-9-7-20(2)8-10-21)18-14-5-3-4-6-15(14)19-17(13)22-12/h3-6,11,19H,7-10H2,1-2H3 CH$LINK: CAS 132539-06-1 CH$LINK: INCHIKEY KVWDHTXUZHCGIO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000295; Organic compounds; Organoheterocyclic compounds; Benzodiazepines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935425.txt b/BAFG/MSBNK-BAFG-CSL26052935425.txt index e0b72300845..9f975265d67 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935425.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935425.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=CC2=C(S1)NC3=CC=CC=C3N=C2N4CCN(CC4)C CH$IUPAC: InChI=1S/C17H20N4S/c1-12-11-13-16(21-9-7-20(2)8-10-21)18-14-5-3-4-6-15(14)19-17(13)22-12/h3-6,11,19H,7-10H2,1-2H3 CH$LINK: CAS 132539-06-1 CH$LINK: INCHIKEY KVWDHTXUZHCGIO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000295; Organic compounds; Organoheterocyclic compounds; Benzodiazepines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935426.txt b/BAFG/MSBNK-BAFG-CSL26052935426.txt index dbb575ee78f..e94b17a870c 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935426.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935426.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=CC2=C(S1)NC3=CC=CC=C3N=C2N4CCN(CC4)C CH$IUPAC: InChI=1S/C17H20N4S/c1-12-11-13-16(21-9-7-20(2)8-10-21)18-14-5-3-4-6-15(14)19-17(13)22-12/h3-6,11,19H,7-10H2,1-2H3 CH$LINK: CAS 132539-06-1 CH$LINK: INCHIKEY KVWDHTXUZHCGIO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000295; Organic compounds; Organoheterocyclic compounds; Benzodiazepines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935427.txt b/BAFG/MSBNK-BAFG-CSL26052935427.txt index 1405b5564e5..0543b0a5d71 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935427.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935427.txt @@ -14,6 +14,7 @@ CH$SMILES: CCN1CCN(C(=O)C1=O)C(=O)N[C@H](C2=CC=CC=C2)C(=O)N[C@H]3[C@@H]4N(C3=O)[ CH$IUPAC: InChI=1S/C23H27N5O7S/c1-4-26-10-11-27(19(32)18(26)31)22(35)25-13(12-8-6-5-7-9-12)16(29)24-14-17(30)28-15(21(33)34)23(2,3)36-20(14)28/h5-9,13-15,20H,4,10-11H2,1-3H3,(H,24,29)(H,25,35)(H,33,34)/t13-,14-,15+,20-/m1/s1 CH$LINK: CAS 61477-96-1 CH$LINK: INCHIKEY IVBHGBMCVLDMKU-GXNBUGAJSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935428.txt b/BAFG/MSBNK-BAFG-CSL26052935428.txt index 98ecb01f74a..254be067b5e 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935428.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935428.txt @@ -14,6 +14,7 @@ CH$SMILES: CCN1CCN(C(=O)C1=O)C(=O)N[C@H](C2=CC=CC=C2)C(=O)N[C@H]3[C@@H]4N(C3=O)[ CH$IUPAC: InChI=1S/C23H27N5O7S/c1-4-26-10-11-27(19(32)18(26)31)22(35)25-13(12-8-6-5-7-9-12)16(29)24-14-17(30)28-15(21(33)34)23(2,3)36-20(14)28/h5-9,13-15,20H,4,10-11H2,1-3H3,(H,24,29)(H,25,35)(H,33,34)/t13-,14-,15+,20-/m1/s1 CH$LINK: CAS 61477-96-1 CH$LINK: INCHIKEY IVBHGBMCVLDMKU-GXNBUGAJSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935429.txt b/BAFG/MSBNK-BAFG-CSL26052935429.txt index 78cb2881fab..64830a9f4d3 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935429.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935429.txt @@ -14,6 +14,7 @@ CH$SMILES: CCN1CCN(C(=O)C1=O)C(=O)N[C@H](C2=CC=CC=C2)C(=O)N[C@H]3[C@@H]4N(C3=O)[ CH$IUPAC: InChI=1S/C23H27N5O7S/c1-4-26-10-11-27(19(32)18(26)31)22(35)25-13(12-8-6-5-7-9-12)16(29)24-14-17(30)28-15(21(33)34)23(2,3)36-20(14)28/h5-9,13-15,20H,4,10-11H2,1-3H3,(H,24,29)(H,25,35)(H,33,34)/t13-,14-,15+,20-/m1/s1 CH$LINK: CAS 61477-96-1 CH$LINK: INCHIKEY IVBHGBMCVLDMKU-GXNBUGAJSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935430.txt b/BAFG/MSBNK-BAFG-CSL26052935430.txt index 08b8f9ee748..215d6fb7544 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935430.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935430.txt @@ -14,6 +14,7 @@ CH$SMILES: CCN1CCN(C(=O)C1=O)C(=O)N[C@H](C2=CC=CC=C2)C(=O)N[C@H]3[C@@H]4N(C3=O)[ CH$IUPAC: InChI=1S/C23H27N5O7S/c1-4-26-10-11-27(19(32)18(26)31)22(35)25-13(12-8-6-5-7-9-12)16(29)24-14-17(30)28-15(21(33)34)23(2,3)36-20(14)28/h5-9,13-15,20H,4,10-11H2,1-3H3,(H,24,29)(H,25,35)(H,33,34)/t13-,14-,15+,20-/m1/s1 CH$LINK: CAS 61477-96-1 CH$LINK: INCHIKEY IVBHGBMCVLDMKU-GXNBUGAJSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935431.txt b/BAFG/MSBNK-BAFG-CSL26052935431.txt index fd69064fc08..244e991e8a9 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935431.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935431.txt @@ -14,6 +14,7 @@ CH$SMILES: CCN1CCN(C(=O)C1=O)C(=O)N[C@H](C2=CC=CC=C2)C(=O)N[C@H]3[C@@H]4N(C3=O)[ CH$IUPAC: InChI=1S/C23H27N5O7S/c1-4-26-10-11-27(19(32)18(26)31)22(35)25-13(12-8-6-5-7-9-12)16(29)24-14-17(30)28-15(21(33)34)23(2,3)36-20(14)28/h5-9,13-15,20H,4,10-11H2,1-3H3,(H,24,29)(H,25,35)(H,33,34)/t13-,14-,15+,20-/m1/s1 CH$LINK: CAS 61477-96-1 CH$LINK: INCHIKEY IVBHGBMCVLDMKU-GXNBUGAJSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935432.txt b/BAFG/MSBNK-BAFG-CSL26052935432.txt index 225516a2dc5..3e8106f27dc 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935432.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935432.txt @@ -14,6 +14,7 @@ CH$SMILES: CCN1CCN(C(=O)C1=O)C(=O)N[C@H](C2=CC=CC=C2)C(=O)N[C@H]3[C@@H]4N(C3=O)[ CH$IUPAC: InChI=1S/C23H27N5O7S/c1-4-26-10-11-27(19(32)18(26)31)22(35)25-13(12-8-6-5-7-9-12)16(29)24-14-17(30)28-15(21(33)34)23(2,3)36-20(14)28/h5-9,13-15,20H,4,10-11H2,1-3H3,(H,24,29)(H,25,35)(H,33,34)/t13-,14-,15+,20-/m1/s1 CH$LINK: CAS 61477-96-1 CH$LINK: INCHIKEY IVBHGBMCVLDMKU-GXNBUGAJSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935433.txt b/BAFG/MSBNK-BAFG-CSL26052935433.txt index ba273bdf3e7..7c651c4126d 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935433.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935433.txt @@ -14,6 +14,7 @@ CH$SMILES: CCN1CCN(C(=O)C1=O)C(=O)N[C@H](C2=CC=CC=C2)C(=O)N[C@H]3[C@@H]4N(C3=O)[ CH$IUPAC: InChI=1S/C23H27N5O7S/c1-4-26-10-11-27(19(32)18(26)31)22(35)25-13(12-8-6-5-7-9-12)16(29)24-14-17(30)28-15(21(33)34)23(2,3)36-20(14)28/h5-9,13-15,20H,4,10-11H2,1-3H3,(H,24,29)(H,25,35)(H,33,34)/t13-,14-,15+,20-/m1/s1 CH$LINK: CAS 61477-96-1 CH$LINK: INCHIKEY IVBHGBMCVLDMKU-GXNBUGAJSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935434.txt b/BAFG/MSBNK-BAFG-CSL26052935434.txt index 5c90f8828ba..4f87347ca84 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935434.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935434.txt @@ -14,6 +14,7 @@ CH$SMILES: CCN1CCN(C(=O)C1=O)C(=O)N[C@H](C2=CC=CC=C2)C(=O)N[C@H]3[C@@H]4N(C3=O)[ CH$IUPAC: InChI=1S/C23H27N5O7S/c1-4-26-10-11-27(19(32)18(26)31)22(35)25-13(12-8-6-5-7-9-12)16(29)24-14-17(30)28-15(21(33)34)23(2,3)36-20(14)28/h5-9,13-15,20H,4,10-11H2,1-3H3,(H,24,29)(H,25,35)(H,33,34)/t13-,14-,15+,20-/m1/s1 CH$LINK: CAS 61477-96-1 CH$LINK: INCHIKEY IVBHGBMCVLDMKU-GXNBUGAJSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935435.txt b/BAFG/MSBNK-BAFG-CSL26052935435.txt index 23d5151b352..c9ff24c2e6a 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935435.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935435.txt @@ -14,6 +14,7 @@ CH$SMILES: CCN1CCN(C(=O)C1=O)C(=O)N[C@H](C2=CC=CC=C2)C(=O)N[C@H]3[C@@H]4N(C3=O)[ CH$IUPAC: InChI=1S/C23H27N5O7S/c1-4-26-10-11-27(19(32)18(26)31)22(35)25-13(12-8-6-5-7-9-12)16(29)24-14-17(30)28-15(21(33)34)23(2,3)36-20(14)28/h5-9,13-15,20H,4,10-11H2,1-3H3,(H,24,29)(H,25,35)(H,33,34)/t13-,14-,15+,20-/m1/s1 CH$LINK: CAS 61477-96-1 CH$LINK: INCHIKEY IVBHGBMCVLDMKU-GXNBUGAJSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935436.txt b/BAFG/MSBNK-BAFG-CSL26052935436.txt index f721b81a00f..3e82694e9d1 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935436.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935436.txt @@ -14,6 +14,7 @@ CH$SMILES: CCN1CCN(C(=O)C1=O)C(=O)N[C@H](C2=CC=CC=C2)C(=O)N[C@H]3[C@@H]4N(C3=O)[ CH$IUPAC: InChI=1S/C23H27N5O7S/c1-4-26-10-11-27(19(32)18(26)31)22(35)25-13(12-8-6-5-7-9-12)16(29)24-14-17(30)28-15(21(33)34)23(2,3)36-20(14)28/h5-9,13-15,20H,4,10-11H2,1-3H3,(H,24,29)(H,25,35)(H,33,34)/t13-,14-,15+,20-/m1/s1 CH$LINK: CAS 61477-96-1 CH$LINK: INCHIKEY IVBHGBMCVLDMKU-GXNBUGAJSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935437.txt b/BAFG/MSBNK-BAFG-CSL26052935437.txt index 5341a88ccfb..141265cec13 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935437.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935437.txt @@ -14,6 +14,7 @@ CH$SMILES: CCN1CCN(C(=O)C1=O)C(=O)N[C@H](C2=CC=CC=C2)C(=O)N[C@H]3[C@@H]4N(C3=O)[ CH$IUPAC: InChI=1S/C23H27N5O7S/c1-4-26-10-11-27(19(32)18(26)31)22(35)25-13(12-8-6-5-7-9-12)16(29)24-14-17(30)28-15(21(33)34)23(2,3)36-20(14)28/h5-9,13-15,20H,4,10-11H2,1-3H3,(H,24,29)(H,25,35)(H,33,34)/t13-,14-,15+,20-/m1/s1 CH$LINK: CAS 61477-96-1 CH$LINK: INCHIKEY IVBHGBMCVLDMKU-GXNBUGAJSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935438.txt b/BAFG/MSBNK-BAFG-CSL26052935438.txt index aa1cf2af681..596223c6721 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935438.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935438.txt @@ -14,6 +14,7 @@ CH$SMILES: CCN1CCN(C(=O)C1=O)C(=O)N[C@H](C2=CC=CC=C2)C(=O)N[C@H]3[C@@H]4N(C3=O)[ CH$IUPAC: InChI=1S/C23H27N5O7S/c1-4-26-10-11-27(19(32)18(26)31)22(35)25-13(12-8-6-5-7-9-12)16(29)24-14-17(30)28-15(21(33)34)23(2,3)36-20(14)28/h5-9,13-15,20H,4,10-11H2,1-3H3,(H,24,29)(H,25,35)(H,33,34)/t13-,14-,15+,20-/m1/s1 CH$LINK: CAS 61477-96-1 CH$LINK: INCHIKEY IVBHGBMCVLDMKU-GXNBUGAJSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935439.txt b/BAFG/MSBNK-BAFG-CSL26052935439.txt index 50a9e38eaa9..22840c53d70 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935439.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935439.txt @@ -14,6 +14,7 @@ CH$SMILES: CCN1CCN(C(=O)C1=O)C(=O)N[C@H](C2=CC=CC=C2)C(=O)N[C@H]3[C@@H]4N(C3=O)[ CH$IUPAC: InChI=1S/C23H27N5O7S/c1-4-26-10-11-27(19(32)18(26)31)22(35)25-13(12-8-6-5-7-9-12)16(29)24-14-17(30)28-15(21(33)34)23(2,3)36-20(14)28/h5-9,13-15,20H,4,10-11H2,1-3H3,(H,24,29)(H,25,35)(H,33,34)/t13-,14-,15+,20-/m1/s1 CH$LINK: CAS 61477-96-1 CH$LINK: INCHIKEY IVBHGBMCVLDMKU-GXNBUGAJSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935440.txt b/BAFG/MSBNK-BAFG-CSL26052935440.txt index 28c15518497..849c6f0bd98 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935440.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935440.txt @@ -14,6 +14,7 @@ CH$SMILES: CCN1CCN(C(=O)C1=O)C(=O)N[C@H](C2=CC=CC=C2)C(=O)N[C@H]3[C@@H]4N(C3=O)[ CH$IUPAC: InChI=1S/C23H27N5O7S/c1-4-26-10-11-27(19(32)18(26)31)22(35)25-13(12-8-6-5-7-9-12)16(29)24-14-17(30)28-15(21(33)34)23(2,3)36-20(14)28/h5-9,13-15,20H,4,10-11H2,1-3H3,(H,24,29)(H,25,35)(H,33,34)/t13-,14-,15+,20-/m1/s1 CH$LINK: CAS 61477-96-1 CH$LINK: INCHIKEY IVBHGBMCVLDMKU-GXNBUGAJSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935441.txt b/BAFG/MSBNK-BAFG-CSL26052935441.txt index 184554d0926..56485dc8d78 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935441.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935441.txt @@ -14,6 +14,7 @@ CH$SMILES: CCN1CCN(C(=O)C1=O)C(=O)N[C@H](C2=CC=CC=C2)C(=O)N[C@H]3[C@@H]4N(C3=O)[ CH$IUPAC: InChI=1S/C23H27N5O7S/c1-4-26-10-11-27(19(32)18(26)31)22(35)25-13(12-8-6-5-7-9-12)16(29)24-14-17(30)28-15(21(33)34)23(2,3)36-20(14)28/h5-9,13-15,20H,4,10-11H2,1-3H3,(H,24,29)(H,25,35)(H,33,34)/t13-,14-,15+,20-/m1/s1 CH$LINK: CAS 61477-96-1 CH$LINK: INCHIKEY IVBHGBMCVLDMKU-GXNBUGAJSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935442.txt b/BAFG/MSBNK-BAFG-CSL26052935442.txt index a0fb471dbd9..11bad2c6c75 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935442.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935442.txt @@ -14,6 +14,7 @@ CH$SMILES: CCN1CCN(C(=O)C1=O)C(=O)N[C@H](C2=CC=CC=C2)C(=O)N[C@H]3[C@@H]4N(C3=O)[ CH$IUPAC: InChI=1S/C23H27N5O7S/c1-4-26-10-11-27(19(32)18(26)31)22(35)25-13(12-8-6-5-7-9-12)16(29)24-14-17(30)28-15(21(33)34)23(2,3)36-20(14)28/h5-9,13-15,20H,4,10-11H2,1-3H3,(H,24,29)(H,25,35)(H,33,34)/t13-,14-,15+,20-/m1/s1 CH$LINK: CAS 61477-96-1 CH$LINK: INCHIKEY IVBHGBMCVLDMKU-GXNBUGAJSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935443.txt b/BAFG/MSBNK-BAFG-CSL26052935443.txt index dc7c88ed1ad..736aba68641 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935443.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935443.txt @@ -14,6 +14,7 @@ CH$SMILES: C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)COC(=O)CCC(=O)O)O)CCC CH$IUPAC: InChI=1S/C25H32O8/c1-23-9-7-15(26)11-14(23)3-4-16-17-8-10-25(32,24(17,2)12-18(27)22(16)23)19(28)13-33-21(31)6-5-20(29)30/h7,9,11,16-18,22,27,32H,3-6,8,10,12-13H2,1-2H3,(H,29,30)/t16-,17-,18-,22+,23-,24-,25-/m0/s1 CH$LINK: CAS 2920-86-7 CH$LINK: INCHIKEY APGDTXUMTIZLCJ-CGVGKPPMSA-N +CH$LINK: ChemOnt CHEMONTID:0003569; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Pregnane steroids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935444.txt b/BAFG/MSBNK-BAFG-CSL26052935444.txt index 8b5eb9decd5..63df6e8426d 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935444.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935444.txt @@ -14,6 +14,7 @@ CH$SMILES: C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)COC(=O)CCC(=O)O)O)CCC CH$IUPAC: InChI=1S/C25H32O8/c1-23-9-7-15(26)11-14(23)3-4-16-17-8-10-25(32,24(17,2)12-18(27)22(16)23)19(28)13-33-21(31)6-5-20(29)30/h7,9,11,16-18,22,27,32H,3-6,8,10,12-13H2,1-2H3,(H,29,30)/t16-,17-,18-,22+,23-,24-,25-/m0/s1 CH$LINK: CAS 2920-86-7 CH$LINK: INCHIKEY APGDTXUMTIZLCJ-CGVGKPPMSA-N +CH$LINK: ChemOnt CHEMONTID:0003569; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Pregnane steroids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935445.txt b/BAFG/MSBNK-BAFG-CSL26052935445.txt index da92441658e..ca7015591b0 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935445.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935445.txt @@ -14,6 +14,7 @@ CH$SMILES: C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)COC(=O)CCC(=O)O)O)CCC CH$IUPAC: InChI=1S/C25H32O8/c1-23-9-7-15(26)11-14(23)3-4-16-17-8-10-25(32,24(17,2)12-18(27)22(16)23)19(28)13-33-21(31)6-5-20(29)30/h7,9,11,16-18,22,27,32H,3-6,8,10,12-13H2,1-2H3,(H,29,30)/t16-,17-,18-,22+,23-,24-,25-/m0/s1 CH$LINK: CAS 2920-86-7 CH$LINK: INCHIKEY APGDTXUMTIZLCJ-CGVGKPPMSA-N +CH$LINK: ChemOnt CHEMONTID:0003569; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Pregnane steroids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935446.txt b/BAFG/MSBNK-BAFG-CSL26052935446.txt index cf6a8efb172..da3627940b3 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935446.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935446.txt @@ -14,6 +14,7 @@ CH$SMILES: C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)COC(=O)CCC(=O)O)O)CCC CH$IUPAC: InChI=1S/C25H32O8/c1-23-9-7-15(26)11-14(23)3-4-16-17-8-10-25(32,24(17,2)12-18(27)22(16)23)19(28)13-33-21(31)6-5-20(29)30/h7,9,11,16-18,22,27,32H,3-6,8,10,12-13H2,1-2H3,(H,29,30)/t16-,17-,18-,22+,23-,24-,25-/m0/s1 CH$LINK: CAS 2920-86-7 CH$LINK: INCHIKEY APGDTXUMTIZLCJ-CGVGKPPMSA-N +CH$LINK: ChemOnt CHEMONTID:0003569; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Pregnane steroids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935447.txt b/BAFG/MSBNK-BAFG-CSL26052935447.txt index 0fe152fa140..1e43acfeead 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935447.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935447.txt @@ -14,6 +14,7 @@ CH$SMILES: C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)COC(=O)CCC(=O)O)O)CCC CH$IUPAC: InChI=1S/C25H32O8/c1-23-9-7-15(26)11-14(23)3-4-16-17-8-10-25(32,24(17,2)12-18(27)22(16)23)19(28)13-33-21(31)6-5-20(29)30/h7,9,11,16-18,22,27,32H,3-6,8,10,12-13H2,1-2H3,(H,29,30)/t16-,17-,18-,22+,23-,24-,25-/m0/s1 CH$LINK: CAS 2920-86-7 CH$LINK: INCHIKEY APGDTXUMTIZLCJ-CGVGKPPMSA-N +CH$LINK: ChemOnt CHEMONTID:0003569; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Pregnane steroids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935448.txt b/BAFG/MSBNK-BAFG-CSL26052935448.txt index ca3c0f0bf19..423124ba371 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935448.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935448.txt @@ -14,6 +14,7 @@ CH$SMILES: C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)COC(=O)CCC(=O)O)O)CCC CH$IUPAC: InChI=1S/C25H32O8/c1-23-9-7-15(26)11-14(23)3-4-16-17-8-10-25(32,24(17,2)12-18(27)22(16)23)19(28)13-33-21(31)6-5-20(29)30/h7,9,11,16-18,22,27,32H,3-6,8,10,12-13H2,1-2H3,(H,29,30)/t16-,17-,18-,22+,23-,24-,25-/m0/s1 CH$LINK: CAS 2920-86-7 CH$LINK: INCHIKEY APGDTXUMTIZLCJ-CGVGKPPMSA-N +CH$LINK: ChemOnt CHEMONTID:0003569; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Pregnane steroids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935449.txt b/BAFG/MSBNK-BAFG-CSL26052935449.txt index fab9d079cb7..ac78653077b 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935449.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935449.txt @@ -14,6 +14,7 @@ CH$SMILES: C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)COC(=O)CCC(=O)O)O)CCC CH$IUPAC: InChI=1S/C25H32O8/c1-23-9-7-15(26)11-14(23)3-4-16-17-8-10-25(32,24(17,2)12-18(27)22(16)23)19(28)13-33-21(31)6-5-20(29)30/h7,9,11,16-18,22,27,32H,3-6,8,10,12-13H2,1-2H3,(H,29,30)/t16-,17-,18-,22+,23-,24-,25-/m0/s1 CH$LINK: CAS 2920-86-7 CH$LINK: INCHIKEY APGDTXUMTIZLCJ-CGVGKPPMSA-N +CH$LINK: ChemOnt CHEMONTID:0003569; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Pregnane steroids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935450.txt b/BAFG/MSBNK-BAFG-CSL26052935450.txt index 88f2efab6e3..a77de7e6e00 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935450.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935450.txt @@ -14,6 +14,7 @@ CH$SMILES: C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)COC(=O)CCC(=O)O)O)CCC CH$IUPAC: InChI=1S/C25H32O8/c1-23-9-7-15(26)11-14(23)3-4-16-17-8-10-25(32,24(17,2)12-18(27)22(16)23)19(28)13-33-21(31)6-5-20(29)30/h7,9,11,16-18,22,27,32H,3-6,8,10,12-13H2,1-2H3,(H,29,30)/t16-,17-,18-,22+,23-,24-,25-/m0/s1 CH$LINK: CAS 2920-86-7 CH$LINK: INCHIKEY APGDTXUMTIZLCJ-CGVGKPPMSA-N +CH$LINK: ChemOnt CHEMONTID:0003569; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Pregnane steroids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935451.txt b/BAFG/MSBNK-BAFG-CSL26052935451.txt index 5a340e96da9..b7985b0bfcf 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935451.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935451.txt @@ -14,6 +14,7 @@ CH$SMILES: C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)COC(=O)CCC(=O)O)O)CCC CH$IUPAC: InChI=1S/C25H32O8/c1-23-9-7-15(26)11-14(23)3-4-16-17-8-10-25(32,24(17,2)12-18(27)22(16)23)19(28)13-33-21(31)6-5-20(29)30/h7,9,11,16-18,22,27,32H,3-6,8,10,12-13H2,1-2H3,(H,29,30)/t16-,17-,18-,22+,23-,24-,25-/m0/s1 CH$LINK: CAS 2920-86-7 CH$LINK: INCHIKEY APGDTXUMTIZLCJ-CGVGKPPMSA-N +CH$LINK: ChemOnt CHEMONTID:0003569; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Pregnane steroids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935452.txt b/BAFG/MSBNK-BAFG-CSL26052935452.txt index 830d6acb6d0..5211a65e0da 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935452.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935452.txt @@ -14,6 +14,7 @@ CH$SMILES: C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)COC(=O)CCC(=O)O)O)CCC CH$IUPAC: InChI=1S/C25H32O8/c1-23-9-7-15(26)11-14(23)3-4-16-17-8-10-25(32,24(17,2)12-18(27)22(16)23)19(28)13-33-21(31)6-5-20(29)30/h7,9,11,16-18,22,27,32H,3-6,8,10,12-13H2,1-2H3,(H,29,30)/t16-,17-,18-,22+,23-,24-,25-/m0/s1 CH$LINK: CAS 2920-86-7 CH$LINK: INCHIKEY APGDTXUMTIZLCJ-CGVGKPPMSA-N +CH$LINK: ChemOnt CHEMONTID:0003569; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Pregnane steroids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935453.txt b/BAFG/MSBNK-BAFG-CSL26052935453.txt index e157d202870..2d87e086a75 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935453.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935453.txt @@ -14,6 +14,7 @@ CH$SMILES: C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)COC(=O)CCC(=O)O)O)CCC CH$IUPAC: InChI=1S/C25H32O8/c1-23-9-7-15(26)11-14(23)3-4-16-17-8-10-25(32,24(17,2)12-18(27)22(16)23)19(28)13-33-21(31)6-5-20(29)30/h7,9,11,16-18,22,27,32H,3-6,8,10,12-13H2,1-2H3,(H,29,30)/t16-,17-,18-,22+,23-,24-,25-/m0/s1 CH$LINK: CAS 2920-86-7 CH$LINK: INCHIKEY APGDTXUMTIZLCJ-CGVGKPPMSA-N +CH$LINK: ChemOnt CHEMONTID:0003569; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Pregnane steroids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935454.txt b/BAFG/MSBNK-BAFG-CSL26052935454.txt index 9ac4a22fd41..0d0fdb15959 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935454.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935454.txt @@ -14,6 +14,7 @@ CH$SMILES: C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)COC(=O)CCC(=O)O)O)CCC CH$IUPAC: InChI=1S/C25H32O8/c1-23-9-7-15(26)11-14(23)3-4-16-17-8-10-25(32,24(17,2)12-18(27)22(16)23)19(28)13-33-21(31)6-5-20(29)30/h7,9,11,16-18,22,27,32H,3-6,8,10,12-13H2,1-2H3,(H,29,30)/t16-,17-,18-,22+,23-,24-,25-/m0/s1 CH$LINK: CAS 2920-86-7 CH$LINK: INCHIKEY APGDTXUMTIZLCJ-CGVGKPPMSA-N +CH$LINK: ChemOnt CHEMONTID:0003569; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Pregnane steroids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935455.txt b/BAFG/MSBNK-BAFG-CSL26052935455.txt index e5e03832e76..579a35401e6 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935455.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935455.txt @@ -14,6 +14,7 @@ CH$SMILES: C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)COC(=O)CCC(=O)O)O)CCC CH$IUPAC: InChI=1S/C25H32O8/c1-23-9-7-15(26)11-14(23)3-4-16-17-8-10-25(32,24(17,2)12-18(27)22(16)23)19(28)13-33-21(31)6-5-20(29)30/h7,9,11,16-18,22,27,32H,3-6,8,10,12-13H2,1-2H3,(H,29,30)/t16-,17-,18-,22+,23-,24-,25-/m0/s1 CH$LINK: CAS 2920-86-7 CH$LINK: INCHIKEY APGDTXUMTIZLCJ-CGVGKPPMSA-N +CH$LINK: ChemOnt CHEMONTID:0003569; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Pregnane steroids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935456.txt b/BAFG/MSBNK-BAFG-CSL26052935456.txt index f8247645292..da9aaecf315 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935456.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935456.txt @@ -14,6 +14,7 @@ CH$SMILES: C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)COC(=O)CCC(=O)O)O)CCC CH$IUPAC: InChI=1S/C25H32O8/c1-23-9-7-15(26)11-14(23)3-4-16-17-8-10-25(32,24(17,2)12-18(27)22(16)23)19(28)13-33-21(31)6-5-20(29)30/h7,9,11,16-18,22,27,32H,3-6,8,10,12-13H2,1-2H3,(H,29,30)/t16-,17-,18-,22+,23-,24-,25-/m0/s1 CH$LINK: CAS 2920-86-7 CH$LINK: INCHIKEY APGDTXUMTIZLCJ-CGVGKPPMSA-N +CH$LINK: ChemOnt CHEMONTID:0003569; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Pregnane steroids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935457.txt b/BAFG/MSBNK-BAFG-CSL26052935457.txt index 28162dac26b..fb0558a92f4 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935457.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935457.txt @@ -14,6 +14,7 @@ CH$SMILES: C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)COC(=O)CCC(=O)O)O)CCC CH$IUPAC: InChI=1S/C25H32O8/c1-23-9-7-15(26)11-14(23)3-4-16-17-8-10-25(32,24(17,2)12-18(27)22(16)23)19(28)13-33-21(31)6-5-20(29)30/h7,9,11,16-18,22,27,32H,3-6,8,10,12-13H2,1-2H3,(H,29,30)/t16-,17-,18-,22+,23-,24-,25-/m0/s1 CH$LINK: CAS 2920-86-7 CH$LINK: INCHIKEY APGDTXUMTIZLCJ-CGVGKPPMSA-N +CH$LINK: ChemOnt CHEMONTID:0003569; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Pregnane steroids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935458.txt b/BAFG/MSBNK-BAFG-CSL26052935458.txt index 0f66c12c2ce..60550581de1 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935458.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935458.txt @@ -14,6 +14,7 @@ CH$SMILES: C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)COC(=O)CCC(=O)O)O)CCC CH$IUPAC: InChI=1S/C25H32O8/c1-23-9-7-15(26)11-14(23)3-4-16-17-8-10-25(32,24(17,2)12-18(27)22(16)23)19(28)13-33-21(31)6-5-20(29)30/h7,9,11,16-18,22,27,32H,3-6,8,10,12-13H2,1-2H3,(H,29,30)/t16-,17-,18-,22+,23-,24-,25-/m0/s1 CH$LINK: CAS 2920-86-7 CH$LINK: INCHIKEY APGDTXUMTIZLCJ-CGVGKPPMSA-N +CH$LINK: ChemOnt CHEMONTID:0003569; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Pregnane steroids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935459.txt b/BAFG/MSBNK-BAFG-CSL26052935459.txt index 4aa5ed884c7..193b0bb8531 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935459.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935459.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1([C@@H](N2[C@H](S1(=O)=O)CC2=O)C(=O)O)C CH$IUPAC: InChI=1S/C8H11NO5S/c1-8(2)6(7(11)12)9-4(10)3-5(9)15(8,13)14/h5-6H,3H2,1-2H3,(H,11,12)/t5-,6+/m1/s1 CH$LINK: CAS 68373-14-8 CH$LINK: INCHIKEY FKENQMMABCRJMK-RITPCOANSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935460.txt b/BAFG/MSBNK-BAFG-CSL26052935460.txt index 5ff3d3823ca..d667ec6720d 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935460.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935460.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1([C@@H](N2[C@H](S1(=O)=O)CC2=O)C(=O)O)C CH$IUPAC: InChI=1S/C8H11NO5S/c1-8(2)6(7(11)12)9-4(10)3-5(9)15(8,13)14/h5-6H,3H2,1-2H3,(H,11,12)/t5-,6+/m1/s1 CH$LINK: CAS 68373-14-8 CH$LINK: INCHIKEY FKENQMMABCRJMK-RITPCOANSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935461.txt b/BAFG/MSBNK-BAFG-CSL26052935461.txt index 6f60cd581ec..9c2b8bbdece 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935461.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935461.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1([C@@H](N2[C@H](S1(=O)=O)CC2=O)C(=O)O)C CH$IUPAC: InChI=1S/C8H11NO5S/c1-8(2)6(7(11)12)9-4(10)3-5(9)15(8,13)14/h5-6H,3H2,1-2H3,(H,11,12)/t5-,6+/m1/s1 CH$LINK: CAS 68373-14-8 CH$LINK: INCHIKEY FKENQMMABCRJMK-RITPCOANSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935462.txt b/BAFG/MSBNK-BAFG-CSL26052935462.txt index 1b9f1760bb4..a988bae3b41 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935462.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935462.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1([C@@H](N2[C@H](S1(=O)=O)CC2=O)C(=O)O)C CH$IUPAC: InChI=1S/C8H11NO5S/c1-8(2)6(7(11)12)9-4(10)3-5(9)15(8,13)14/h5-6H,3H2,1-2H3,(H,11,12)/t5-,6+/m1/s1 CH$LINK: CAS 68373-14-8 CH$LINK: INCHIKEY FKENQMMABCRJMK-RITPCOANSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935463.txt b/BAFG/MSBNK-BAFG-CSL26052935463.txt index 1cf6004ea91..a594244c877 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935463.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935463.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1([C@@H](N2[C@H](S1(=O)=O)CC2=O)C(=O)O)C CH$IUPAC: InChI=1S/C8H11NO5S/c1-8(2)6(7(11)12)9-4(10)3-5(9)15(8,13)14/h5-6H,3H2,1-2H3,(H,11,12)/t5-,6+/m1/s1 CH$LINK: CAS 68373-14-8 CH$LINK: INCHIKEY FKENQMMABCRJMK-RITPCOANSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935464.txt b/BAFG/MSBNK-BAFG-CSL26052935464.txt index e8c4e606e50..171de35cf32 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935464.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935464.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1([C@@H](N2[C@H](S1(=O)=O)CC2=O)C(=O)O)C CH$IUPAC: InChI=1S/C8H11NO5S/c1-8(2)6(7(11)12)9-4(10)3-5(9)15(8,13)14/h5-6H,3H2,1-2H3,(H,11,12)/t5-,6+/m1/s1 CH$LINK: CAS 68373-14-8 CH$LINK: INCHIKEY FKENQMMABCRJMK-RITPCOANSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935465.txt b/BAFG/MSBNK-BAFG-CSL26052935465.txt index 880dc15b631..2c55f737482 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935465.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935465.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1([C@@H](N2[C@H](S1(=O)=O)CC2=O)C(=O)O)C CH$IUPAC: InChI=1S/C8H11NO5S/c1-8(2)6(7(11)12)9-4(10)3-5(9)15(8,13)14/h5-6H,3H2,1-2H3,(H,11,12)/t5-,6+/m1/s1 CH$LINK: CAS 68373-14-8 CH$LINK: INCHIKEY FKENQMMABCRJMK-RITPCOANSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935466.txt b/BAFG/MSBNK-BAFG-CSL26052935466.txt index cb3d0ba3af7..09410fca86d 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935466.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935466.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1([C@@H](N2[C@H](S1(=O)=O)CC2=O)C(=O)O)C CH$IUPAC: InChI=1S/C8H11NO5S/c1-8(2)6(7(11)12)9-4(10)3-5(9)15(8,13)14/h5-6H,3H2,1-2H3,(H,11,12)/t5-,6+/m1/s1 CH$LINK: CAS 68373-14-8 CH$LINK: INCHIKEY FKENQMMABCRJMK-RITPCOANSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935467.txt b/BAFG/MSBNK-BAFG-CSL26052935467.txt index 41a7b1173ec..c134924b9c2 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935467.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935467.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1([C@@H](N2[C@H](S1(=O)=O)CC2=O)C(=O)O)C CH$IUPAC: InChI=1S/C8H11NO5S/c1-8(2)6(7(11)12)9-4(10)3-5(9)15(8,13)14/h5-6H,3H2,1-2H3,(H,11,12)/t5-,6+/m1/s1 CH$LINK: CAS 68373-14-8 CH$LINK: INCHIKEY FKENQMMABCRJMK-RITPCOANSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935468.txt b/BAFG/MSBNK-BAFG-CSL26052935468.txt index fdf049f9b58..e7805932487 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935468.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935468.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1([C@@H](N2[C@H](S1(=O)=O)CC2=O)C(=O)O)C CH$IUPAC: InChI=1S/C8H11NO5S/c1-8(2)6(7(11)12)9-4(10)3-5(9)15(8,13)14/h5-6H,3H2,1-2H3,(H,11,12)/t5-,6+/m1/s1 CH$LINK: CAS 68373-14-8 CH$LINK: INCHIKEY FKENQMMABCRJMK-RITPCOANSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935469.txt b/BAFG/MSBNK-BAFG-CSL26052935469.txt index 201421b7c10..8024581ca80 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935469.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935469.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1([C@@H](N2[C@H](S1(=O)=O)CC2=O)C(=O)O)C CH$IUPAC: InChI=1S/C8H11NO5S/c1-8(2)6(7(11)12)9-4(10)3-5(9)15(8,13)14/h5-6H,3H2,1-2H3,(H,11,12)/t5-,6+/m1/s1 CH$LINK: CAS 68373-14-8 CH$LINK: INCHIKEY FKENQMMABCRJMK-RITPCOANSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935470.txt b/BAFG/MSBNK-BAFG-CSL26052935470.txt index 3866e2b2b58..270d97ac8b6 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935470.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935470.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1([C@@H](N2[C@H](S1(=O)=O)CC2=O)C(=O)O)C CH$IUPAC: InChI=1S/C8H11NO5S/c1-8(2)6(7(11)12)9-4(10)3-5(9)15(8,13)14/h5-6H,3H2,1-2H3,(H,11,12)/t5-,6+/m1/s1 CH$LINK: CAS 68373-14-8 CH$LINK: INCHIKEY FKENQMMABCRJMK-RITPCOANSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935471.txt b/BAFG/MSBNK-BAFG-CSL26052935471.txt index 195b84b2438..09a2834153a 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935471.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935471.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1([C@@H](N2[C@H](S1(=O)=O)CC2=O)C(=O)O)C CH$IUPAC: InChI=1S/C8H11NO5S/c1-8(2)6(7(11)12)9-4(10)3-5(9)15(8,13)14/h5-6H,3H2,1-2H3,(H,11,12)/t5-,6+/m1/s1 CH$LINK: CAS 68373-14-8 CH$LINK: INCHIKEY FKENQMMABCRJMK-RITPCOANSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935472.txt b/BAFG/MSBNK-BAFG-CSL26052935472.txt index 5529d79c91a..79f77e6987a 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935472.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935472.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1([C@@H](N2[C@H](S1(=O)=O)CC2=O)C(=O)O)C CH$IUPAC: InChI=1S/C8H11NO5S/c1-8(2)6(7(11)12)9-4(10)3-5(9)15(8,13)14/h5-6H,3H2,1-2H3,(H,11,12)/t5-,6+/m1/s1 CH$LINK: CAS 68373-14-8 CH$LINK: INCHIKEY FKENQMMABCRJMK-RITPCOANSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935473.txt b/BAFG/MSBNK-BAFG-CSL26052935473.txt index 21567bbf3ae..706e046ee29 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935473.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935473.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1([C@@H](N2[C@H](S1(=O)=O)CC2=O)C(=O)O)C CH$IUPAC: InChI=1S/C8H11NO5S/c1-8(2)6(7(11)12)9-4(10)3-5(9)15(8,13)14/h5-6H,3H2,1-2H3,(H,11,12)/t5-,6+/m1/s1 CH$LINK: CAS 68373-14-8 CH$LINK: INCHIKEY FKENQMMABCRJMK-RITPCOANSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935474.txt b/BAFG/MSBNK-BAFG-CSL26052935474.txt index 6d184709a0d..6c3764b6140 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935474.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935474.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1([C@@H](N2[C@H](S1(=O)=O)CC2=O)C(=O)O)C CH$IUPAC: InChI=1S/C8H11NO5S/c1-8(2)6(7(11)12)9-4(10)3-5(9)15(8,13)14/h5-6H,3H2,1-2H3,(H,11,12)/t5-,6+/m1/s1 CH$LINK: CAS 68373-14-8 CH$LINK: INCHIKEY FKENQMMABCRJMK-RITPCOANSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935475.txt b/BAFG/MSBNK-BAFG-CSL26052935475.txt index d7c0fc72cb1..96059cdbc04 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935475.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935475.txt @@ -14,6 +14,7 @@ CH$SMILES: COC1=CC=CC=C1OCCNCC(COC2=CC=CC3=C2C4=CC=CC=C4N3)O CH$IUPAC: InChI=1S/C24H26N2O4/c1-28-21-10-4-5-11-22(21)29-14-13-25-15-17(27)16-30-23-12-6-9-20-24(23)18-7-2-3-8-19(18)26-20/h2-12,17,25-27H,13-16H2,1H3 CH$LINK: CAS 72956-09-3 CH$LINK: INCHIKEY OGHNVEJMJSYVRP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000210; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Carbazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935476.txt b/BAFG/MSBNK-BAFG-CSL26052935476.txt index 473ffb66ce1..c9df80576b8 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935476.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935476.txt @@ -14,6 +14,7 @@ CH$SMILES: COC1=CC=CC=C1OCCNCC(COC2=CC=CC3=C2C4=CC=CC=C4N3)O CH$IUPAC: InChI=1S/C24H26N2O4/c1-28-21-10-4-5-11-22(21)29-14-13-25-15-17(27)16-30-23-12-6-9-20-24(23)18-7-2-3-8-19(18)26-20/h2-12,17,25-27H,13-16H2,1H3 CH$LINK: CAS 72956-09-3 CH$LINK: INCHIKEY OGHNVEJMJSYVRP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000210; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Carbazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935477.txt b/BAFG/MSBNK-BAFG-CSL26052935477.txt index 3495cbf3d73..76eade6416f 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935477.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935477.txt @@ -14,6 +14,7 @@ CH$SMILES: COC1=CC=CC=C1OCCNCC(COC2=CC=CC3=C2C4=CC=CC=C4N3)O CH$IUPAC: InChI=1S/C24H26N2O4/c1-28-21-10-4-5-11-22(21)29-14-13-25-15-17(27)16-30-23-12-6-9-20-24(23)18-7-2-3-8-19(18)26-20/h2-12,17,25-27H,13-16H2,1H3 CH$LINK: CAS 72956-09-3 CH$LINK: INCHIKEY OGHNVEJMJSYVRP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000210; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Carbazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935478.txt b/BAFG/MSBNK-BAFG-CSL26052935478.txt index d2911c427a4..7463af3f6e1 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935478.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935478.txt @@ -14,6 +14,7 @@ CH$SMILES: COC1=CC=CC=C1OCCNCC(COC2=CC=CC3=C2C4=CC=CC=C4N3)O CH$IUPAC: InChI=1S/C24H26N2O4/c1-28-21-10-4-5-11-22(21)29-14-13-25-15-17(27)16-30-23-12-6-9-20-24(23)18-7-2-3-8-19(18)26-20/h2-12,17,25-27H,13-16H2,1H3 CH$LINK: CAS 72956-09-3 CH$LINK: INCHIKEY OGHNVEJMJSYVRP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000210; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Carbazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935479.txt b/BAFG/MSBNK-BAFG-CSL26052935479.txt index 3e452cc3d64..f99be5a8fae 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935479.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935479.txt @@ -14,6 +14,7 @@ CH$SMILES: COC1=CC=CC=C1OCCNCC(COC2=CC=CC3=C2C4=CC=CC=C4N3)O CH$IUPAC: InChI=1S/C24H26N2O4/c1-28-21-10-4-5-11-22(21)29-14-13-25-15-17(27)16-30-23-12-6-9-20-24(23)18-7-2-3-8-19(18)26-20/h2-12,17,25-27H,13-16H2,1H3 CH$LINK: CAS 72956-09-3 CH$LINK: INCHIKEY OGHNVEJMJSYVRP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000210; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Carbazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935480.txt b/BAFG/MSBNK-BAFG-CSL26052935480.txt index 0c92cd94698..016d2333d7b 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935480.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935480.txt @@ -14,6 +14,7 @@ CH$SMILES: COC1=CC=CC=C1OCCNCC(COC2=CC=CC3=C2C4=CC=CC=C4N3)O CH$IUPAC: InChI=1S/C24H26N2O4/c1-28-21-10-4-5-11-22(21)29-14-13-25-15-17(27)16-30-23-12-6-9-20-24(23)18-7-2-3-8-19(18)26-20/h2-12,17,25-27H,13-16H2,1H3 CH$LINK: CAS 72956-09-3 CH$LINK: INCHIKEY OGHNVEJMJSYVRP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000210; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Carbazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935481.txt b/BAFG/MSBNK-BAFG-CSL26052935481.txt index 7a4313232a2..837003362da 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935481.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935481.txt @@ -14,6 +14,7 @@ CH$SMILES: COC1=CC=CC=C1OCCNCC(COC2=CC=CC3=C2C4=CC=CC=C4N3)O CH$IUPAC: InChI=1S/C24H26N2O4/c1-28-21-10-4-5-11-22(21)29-14-13-25-15-17(27)16-30-23-12-6-9-20-24(23)18-7-2-3-8-19(18)26-20/h2-12,17,25-27H,13-16H2,1H3 CH$LINK: CAS 72956-09-3 CH$LINK: INCHIKEY OGHNVEJMJSYVRP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000210; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Carbazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935482.txt b/BAFG/MSBNK-BAFG-CSL26052935482.txt index 1592b5d74ec..1a88fcdd640 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935482.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935482.txt @@ -14,6 +14,7 @@ CH$SMILES: COC1=CC=CC=C1OCCNCC(COC2=CC=CC3=C2C4=CC=CC=C4N3)O CH$IUPAC: InChI=1S/C24H26N2O4/c1-28-21-10-4-5-11-22(21)29-14-13-25-15-17(27)16-30-23-12-6-9-20-24(23)18-7-2-3-8-19(18)26-20/h2-12,17,25-27H,13-16H2,1H3 CH$LINK: CAS 72956-09-3 CH$LINK: INCHIKEY OGHNVEJMJSYVRP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000210; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Carbazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935483.txt b/BAFG/MSBNK-BAFG-CSL26052935483.txt index 28c3f4ae77e..74114f0ef60 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935483.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935483.txt @@ -14,6 +14,7 @@ CH$SMILES: COC1=CC=CC=C1OCCNCC(COC2=CC=CC3=C2C4=CC=CC=C4N3)O CH$IUPAC: InChI=1S/C24H26N2O4/c1-28-21-10-4-5-11-22(21)29-14-13-25-15-17(27)16-30-23-12-6-9-20-24(23)18-7-2-3-8-19(18)26-20/h2-12,17,25-27H,13-16H2,1H3 CH$LINK: CAS 72956-09-3 CH$LINK: INCHIKEY OGHNVEJMJSYVRP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000210; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Carbazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935484.txt b/BAFG/MSBNK-BAFG-CSL26052935484.txt index a9a9d1aa0df..7008de744b3 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935484.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935484.txt @@ -14,6 +14,7 @@ CH$SMILES: COC1=CC=CC=C1OCCNCC(COC2=CC=CC3=C2C4=CC=CC=C4N3)O CH$IUPAC: InChI=1S/C24H26N2O4/c1-28-21-10-4-5-11-22(21)29-14-13-25-15-17(27)16-30-23-12-6-9-20-24(23)18-7-2-3-8-19(18)26-20/h2-12,17,25-27H,13-16H2,1H3 CH$LINK: CAS 72956-09-3 CH$LINK: INCHIKEY OGHNVEJMJSYVRP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000210; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Carbazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935485.txt b/BAFG/MSBNK-BAFG-CSL26052935485.txt index a40f0ed3ed8..f70fd6bfe79 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935485.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935485.txt @@ -14,6 +14,7 @@ CH$SMILES: COC1=CC=CC=C1OCCNCC(COC2=CC=CC3=C2C4=CC=CC=C4N3)O CH$IUPAC: InChI=1S/C24H26N2O4/c1-28-21-10-4-5-11-22(21)29-14-13-25-15-17(27)16-30-23-12-6-9-20-24(23)18-7-2-3-8-19(18)26-20/h2-12,17,25-27H,13-16H2,1H3 CH$LINK: CAS 72956-09-3 CH$LINK: INCHIKEY OGHNVEJMJSYVRP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000210; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Carbazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935486.txt b/BAFG/MSBNK-BAFG-CSL26052935486.txt index eb1307635db..d674330b714 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935486.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935486.txt @@ -14,6 +14,7 @@ CH$SMILES: COC1=CC=CC=C1OCCNCC(COC2=CC=CC3=C2C4=CC=CC=C4N3)O CH$IUPAC: InChI=1S/C24H26N2O4/c1-28-21-10-4-5-11-22(21)29-14-13-25-15-17(27)16-30-23-12-6-9-20-24(23)18-7-2-3-8-19(18)26-20/h2-12,17,25-27H,13-16H2,1H3 CH$LINK: CAS 72956-09-3 CH$LINK: INCHIKEY OGHNVEJMJSYVRP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000210; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Carbazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935487.txt b/BAFG/MSBNK-BAFG-CSL26052935487.txt index 73fb8fb6c1c..167f62188cc 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935487.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935487.txt @@ -14,6 +14,7 @@ CH$SMILES: COC1=CC=CC=C1OCCNCC(COC2=CC=CC3=C2C4=CC=CC=C4N3)O CH$IUPAC: InChI=1S/C24H26N2O4/c1-28-21-10-4-5-11-22(21)29-14-13-25-15-17(27)16-30-23-12-6-9-20-24(23)18-7-2-3-8-19(18)26-20/h2-12,17,25-27H,13-16H2,1H3 CH$LINK: CAS 72956-09-3 CH$LINK: INCHIKEY OGHNVEJMJSYVRP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000210; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Carbazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935488.txt b/BAFG/MSBNK-BAFG-CSL26052935488.txt index a09b8030735..4ba2c087b9f 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935488.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935488.txt @@ -14,6 +14,7 @@ CH$SMILES: COC1=CC=CC=C1OCCNCC(COC2=CC=CC3=C2C4=CC=CC=C4N3)O CH$IUPAC: InChI=1S/C24H26N2O4/c1-28-21-10-4-5-11-22(21)29-14-13-25-15-17(27)16-30-23-12-6-9-20-24(23)18-7-2-3-8-19(18)26-20/h2-12,17,25-27H,13-16H2,1H3 CH$LINK: CAS 72956-09-3 CH$LINK: INCHIKEY OGHNVEJMJSYVRP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000210; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Carbazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935489.txt b/BAFG/MSBNK-BAFG-CSL26052935489.txt index 6f3e9615b9b..d4f7e43308a 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935489.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935489.txt @@ -14,6 +14,7 @@ CH$SMILES: COC1=CC=CC=C1OCCNCC(COC2=CC=CC3=C2C4=CC=CC=C4N3)O CH$IUPAC: InChI=1S/C24H26N2O4/c1-28-21-10-4-5-11-22(21)29-14-13-25-15-17(27)16-30-23-12-6-9-20-24(23)18-7-2-3-8-19(18)26-20/h2-12,17,25-27H,13-16H2,1H3 CH$LINK: CAS 72956-09-3 CH$LINK: INCHIKEY OGHNVEJMJSYVRP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000210; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Carbazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935490.txt b/BAFG/MSBNK-BAFG-CSL26052935490.txt index 40b11eace2b..83cb0ef538a 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935490.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935490.txt @@ -14,6 +14,7 @@ CH$SMILES: COC1=CC=CC=C1OCCNCC(COC2=CC=CC3=C2C4=CC=CC=C4N3)O CH$IUPAC: InChI=1S/C24H26N2O4/c1-28-21-10-4-5-11-22(21)29-14-13-25-15-17(27)16-30-23-12-6-9-20-24(23)18-7-2-3-8-19(18)26-20/h2-12,17,25-27H,13-16H2,1H3 CH$LINK: CAS 72956-09-3 CH$LINK: INCHIKEY OGHNVEJMJSYVRP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000210; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Carbazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935491.txt b/BAFG/MSBNK-BAFG-CSL26052935491.txt index 2ff78ab93a2..e2f3c9b25e0 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935491.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935491.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)N)SC1)C(=O)O CH$IUPAC: InChI=1S/C16H17N3O4S/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9/h2-6,10-11,15H,7,17H2,1H3,(H,18,20)(H,22,23)/t10-,11-,15-/m1/s1 CH$LINK: CAS 15686-71-2 CH$LINK: INCHIKEY ZAIPMKNFIOOWCQ-UEKVPHQBSA-N +CH$LINK: ChemOnt CHEMONTID:0000162; Organic compounds; Organoheterocyclic compounds; Lactams; Beta lactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935492.txt b/BAFG/MSBNK-BAFG-CSL26052935492.txt index 1cb44a9b481..814472952ab 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935492.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935492.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)N)SC1)C(=O)O CH$IUPAC: InChI=1S/C16H17N3O4S/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9/h2-6,10-11,15H,7,17H2,1H3,(H,18,20)(H,22,23)/t10-,11-,15-/m1/s1 CH$LINK: CAS 15686-71-2 CH$LINK: INCHIKEY ZAIPMKNFIOOWCQ-UEKVPHQBSA-N +CH$LINK: ChemOnt CHEMONTID:0000162; Organic compounds; Organoheterocyclic compounds; Lactams; Beta lactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935493.txt b/BAFG/MSBNK-BAFG-CSL26052935493.txt index cfa3298a1fd..56421309505 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935493.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935493.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)N)SC1)C(=O)O CH$IUPAC: InChI=1S/C16H17N3O4S/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9/h2-6,10-11,15H,7,17H2,1H3,(H,18,20)(H,22,23)/t10-,11-,15-/m1/s1 CH$LINK: CAS 15686-71-2 CH$LINK: INCHIKEY ZAIPMKNFIOOWCQ-UEKVPHQBSA-N +CH$LINK: ChemOnt CHEMONTID:0000162; Organic compounds; Organoheterocyclic compounds; Lactams; Beta lactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935494.txt b/BAFG/MSBNK-BAFG-CSL26052935494.txt index d7e0a03a4d0..af4f7454993 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935494.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935494.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)N)SC1)C(=O)O CH$IUPAC: InChI=1S/C16H17N3O4S/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9/h2-6,10-11,15H,7,17H2,1H3,(H,18,20)(H,22,23)/t10-,11-,15-/m1/s1 CH$LINK: CAS 15686-71-2 CH$LINK: INCHIKEY ZAIPMKNFIOOWCQ-UEKVPHQBSA-N +CH$LINK: ChemOnt CHEMONTID:0000162; Organic compounds; Organoheterocyclic compounds; Lactams; Beta lactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935495.txt b/BAFG/MSBNK-BAFG-CSL26052935495.txt index 7eb1e0b28ce..20e10f35c42 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935495.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935495.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)N)SC1)C(=O)O CH$IUPAC: InChI=1S/C16H17N3O4S/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9/h2-6,10-11,15H,7,17H2,1H3,(H,18,20)(H,22,23)/t10-,11-,15-/m1/s1 CH$LINK: CAS 15686-71-2 CH$LINK: INCHIKEY ZAIPMKNFIOOWCQ-UEKVPHQBSA-N +CH$LINK: ChemOnt CHEMONTID:0000162; Organic compounds; Organoheterocyclic compounds; Lactams; Beta lactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935496.txt b/BAFG/MSBNK-BAFG-CSL26052935496.txt index 95a4e2d4432..af9747d2254 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935496.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935496.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)N)SC1)C(=O)O CH$IUPAC: InChI=1S/C16H17N3O4S/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9/h2-6,10-11,15H,7,17H2,1H3,(H,18,20)(H,22,23)/t10-,11-,15-/m1/s1 CH$LINK: CAS 15686-71-2 CH$LINK: INCHIKEY ZAIPMKNFIOOWCQ-UEKVPHQBSA-N +CH$LINK: ChemOnt CHEMONTID:0000162; Organic compounds; Organoheterocyclic compounds; Lactams; Beta lactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935497.txt b/BAFG/MSBNK-BAFG-CSL26052935497.txt index e27f303210e..43fa6b6676e 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935497.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935497.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)N)SC1)C(=O)O CH$IUPAC: InChI=1S/C16H17N3O4S/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9/h2-6,10-11,15H,7,17H2,1H3,(H,18,20)(H,22,23)/t10-,11-,15-/m1/s1 CH$LINK: CAS 15686-71-2 CH$LINK: INCHIKEY ZAIPMKNFIOOWCQ-UEKVPHQBSA-N +CH$LINK: ChemOnt CHEMONTID:0000162; Organic compounds; Organoheterocyclic compounds; Lactams; Beta lactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935498.txt b/BAFG/MSBNK-BAFG-CSL26052935498.txt index 1b956cae920..8afe095f94f 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935498.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935498.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)N)SC1)C(=O)O CH$IUPAC: InChI=1S/C16H17N3O4S/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9/h2-6,10-11,15H,7,17H2,1H3,(H,18,20)(H,22,23)/t10-,11-,15-/m1/s1 CH$LINK: CAS 15686-71-2 CH$LINK: INCHIKEY ZAIPMKNFIOOWCQ-UEKVPHQBSA-N +CH$LINK: ChemOnt CHEMONTID:0000162; Organic compounds; Organoheterocyclic compounds; Lactams; Beta lactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935499.txt b/BAFG/MSBNK-BAFG-CSL26052935499.txt index 97ac86fbeb0..db80bcb095f 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935499.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935499.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)N)SC1)C(=O)O CH$IUPAC: InChI=1S/C16H17N3O4S/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9/h2-6,10-11,15H,7,17H2,1H3,(H,18,20)(H,22,23)/t10-,11-,15-/m1/s1 CH$LINK: CAS 15686-71-2 CH$LINK: INCHIKEY ZAIPMKNFIOOWCQ-UEKVPHQBSA-N +CH$LINK: ChemOnt CHEMONTID:0000162; Organic compounds; Organoheterocyclic compounds; Lactams; Beta lactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935500.txt b/BAFG/MSBNK-BAFG-CSL26052935500.txt index fdf24183903..f7d7f863226 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935500.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935500.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)N)SC1)C(=O)O CH$IUPAC: InChI=1S/C16H17N3O4S/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9/h2-6,10-11,15H,7,17H2,1H3,(H,18,20)(H,22,23)/t10-,11-,15-/m1/s1 CH$LINK: CAS 15686-71-2 CH$LINK: INCHIKEY ZAIPMKNFIOOWCQ-UEKVPHQBSA-N +CH$LINK: ChemOnt CHEMONTID:0000162; Organic compounds; Organoheterocyclic compounds; Lactams; Beta lactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935501.txt b/BAFG/MSBNK-BAFG-CSL26052935501.txt index e738f9e91ff..a10c32b1be7 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935501.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935501.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)N)SC1)C(=O)O CH$IUPAC: InChI=1S/C16H17N3O4S/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9/h2-6,10-11,15H,7,17H2,1H3,(H,18,20)(H,22,23)/t10-,11-,15-/m1/s1 CH$LINK: CAS 15686-71-2 CH$LINK: INCHIKEY ZAIPMKNFIOOWCQ-UEKVPHQBSA-N +CH$LINK: ChemOnt CHEMONTID:0000162; Organic compounds; Organoheterocyclic compounds; Lactams; Beta lactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935502.txt b/BAFG/MSBNK-BAFG-CSL26052935502.txt index a731a4697c8..7a1ae3d04a9 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935502.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935502.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)N)SC1)C(=O)O CH$IUPAC: InChI=1S/C16H17N3O4S/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9/h2-6,10-11,15H,7,17H2,1H3,(H,18,20)(H,22,23)/t10-,11-,15-/m1/s1 CH$LINK: CAS 15686-71-2 CH$LINK: INCHIKEY ZAIPMKNFIOOWCQ-UEKVPHQBSA-N +CH$LINK: ChemOnt CHEMONTID:0000162; Organic compounds; Organoheterocyclic compounds; Lactams; Beta lactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935503.txt b/BAFG/MSBNK-BAFG-CSL26052935503.txt index 9ffb5159e07..ab7d752ea22 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935503.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935503.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)N)SC1)C(=O)O CH$IUPAC: InChI=1S/C16H17N3O4S/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9/h2-6,10-11,15H,7,17H2,1H3,(H,18,20)(H,22,23)/t10-,11-,15-/m1/s1 CH$LINK: CAS 15686-71-2 CH$LINK: INCHIKEY ZAIPMKNFIOOWCQ-UEKVPHQBSA-N +CH$LINK: ChemOnt CHEMONTID:0000162; Organic compounds; Organoheterocyclic compounds; Lactams; Beta lactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935504.txt b/BAFG/MSBNK-BAFG-CSL26052935504.txt index d42ed841ea0..0f067b566ca 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935504.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935504.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)N)SC1)C(=O)O CH$IUPAC: InChI=1S/C16H17N3O4S/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9/h2-6,10-11,15H,7,17H2,1H3,(H,18,20)(H,22,23)/t10-,11-,15-/m1/s1 CH$LINK: CAS 15686-71-2 CH$LINK: INCHIKEY ZAIPMKNFIOOWCQ-UEKVPHQBSA-N +CH$LINK: ChemOnt CHEMONTID:0000162; Organic compounds; Organoheterocyclic compounds; Lactams; Beta lactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935505.txt b/BAFG/MSBNK-BAFG-CSL26052935505.txt index 460e86671f6..75e5787c6b8 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935505.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935505.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)N)SC1)C(=O)O CH$IUPAC: InChI=1S/C16H17N3O4S/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9/h2-6,10-11,15H,7,17H2,1H3,(H,18,20)(H,22,23)/t10-,11-,15-/m1/s1 CH$LINK: CAS 15686-71-2 CH$LINK: INCHIKEY ZAIPMKNFIOOWCQ-UEKVPHQBSA-N +CH$LINK: ChemOnt CHEMONTID:0000162; Organic compounds; Organoheterocyclic compounds; Lactams; Beta lactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935506.txt b/BAFG/MSBNK-BAFG-CSL26052935506.txt index 04d07a70813..82fccac4280 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935506.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935506.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)N)SC1)C(=O)O CH$IUPAC: InChI=1S/C16H17N3O4S/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9/h2-6,10-11,15H,7,17H2,1H3,(H,18,20)(H,22,23)/t10-,11-,15-/m1/s1 CH$LINK: CAS 15686-71-2 CH$LINK: INCHIKEY ZAIPMKNFIOOWCQ-UEKVPHQBSA-N +CH$LINK: ChemOnt CHEMONTID:0000162; Organic compounds; Organoheterocyclic compounds; Lactams; Beta lactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935507.txt b/BAFG/MSBNK-BAFG-CSL26052935507.txt index 367018c6ede..d03dd0c505f 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935507.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935507.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=NN=C(S1)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)CN4C=NN=N4)SC2)C(=O)O CH$IUPAC: InChI=1S/C14H14N8O4S3/c1-6-17-18-14(29-6)28-4-7-3-27-12-9(11(24)22(12)10(7)13(25)26)16-8(23)2-21-5-15-19-20-21/h5,9,12H,2-4H2,1H3,(H,16,23)(H,25,26)/t9-,12-/m1/s1 CH$LINK: CAS 25953-19-9 CH$LINK: INCHIKEY MLYYVTUWGNIJIB-BXKDBHETSA-N +CH$LINK: ChemOnt CHEMONTID:0000162; Organic compounds; Organoheterocyclic compounds; Lactams; Beta lactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935508.txt b/BAFG/MSBNK-BAFG-CSL26052935508.txt index 48ad3a1795f..dc2b157cc5e 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935508.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935508.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=NN=C(S1)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)CN4C=NN=N4)SC2)C(=O)O CH$IUPAC: InChI=1S/C14H14N8O4S3/c1-6-17-18-14(29-6)28-4-7-3-27-12-9(11(24)22(12)10(7)13(25)26)16-8(23)2-21-5-15-19-20-21/h5,9,12H,2-4H2,1H3,(H,16,23)(H,25,26)/t9-,12-/m1/s1 CH$LINK: CAS 25953-19-9 CH$LINK: INCHIKEY MLYYVTUWGNIJIB-BXKDBHETSA-N +CH$LINK: ChemOnt CHEMONTID:0000162; Organic compounds; Organoheterocyclic compounds; Lactams; Beta lactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935509.txt b/BAFG/MSBNK-BAFG-CSL26052935509.txt index 486641eeef6..4aaaa7a270c 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935509.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935509.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=NN=C(S1)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)CN4C=NN=N4)SC2)C(=O)O CH$IUPAC: InChI=1S/C14H14N8O4S3/c1-6-17-18-14(29-6)28-4-7-3-27-12-9(11(24)22(12)10(7)13(25)26)16-8(23)2-21-5-15-19-20-21/h5,9,12H,2-4H2,1H3,(H,16,23)(H,25,26)/t9-,12-/m1/s1 CH$LINK: CAS 25953-19-9 CH$LINK: INCHIKEY MLYYVTUWGNIJIB-BXKDBHETSA-N +CH$LINK: ChemOnt CHEMONTID:0000162; Organic compounds; Organoheterocyclic compounds; Lactams; Beta lactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935510.txt b/BAFG/MSBNK-BAFG-CSL26052935510.txt index ccbd437a206..18ff4bf09b1 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935510.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935510.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=NN=C(S1)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)CN4C=NN=N4)SC2)C(=O)O CH$IUPAC: InChI=1S/C14H14N8O4S3/c1-6-17-18-14(29-6)28-4-7-3-27-12-9(11(24)22(12)10(7)13(25)26)16-8(23)2-21-5-15-19-20-21/h5,9,12H,2-4H2,1H3,(H,16,23)(H,25,26)/t9-,12-/m1/s1 CH$LINK: CAS 25953-19-9 CH$LINK: INCHIKEY MLYYVTUWGNIJIB-BXKDBHETSA-N +CH$LINK: ChemOnt CHEMONTID:0000162; Organic compounds; Organoheterocyclic compounds; Lactams; Beta lactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935511.txt b/BAFG/MSBNK-BAFG-CSL26052935511.txt index 3003c7663b1..ee39ae9d30a 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935511.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935511.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=NN=C(S1)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)CN4C=NN=N4)SC2)C(=O)O CH$IUPAC: InChI=1S/C14H14N8O4S3/c1-6-17-18-14(29-6)28-4-7-3-27-12-9(11(24)22(12)10(7)13(25)26)16-8(23)2-21-5-15-19-20-21/h5,9,12H,2-4H2,1H3,(H,16,23)(H,25,26)/t9-,12-/m1/s1 CH$LINK: CAS 25953-19-9 CH$LINK: INCHIKEY MLYYVTUWGNIJIB-BXKDBHETSA-N +CH$LINK: ChemOnt CHEMONTID:0000162; Organic compounds; Organoheterocyclic compounds; Lactams; Beta lactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935512.txt b/BAFG/MSBNK-BAFG-CSL26052935512.txt index 97e3d984aec..b13e7f3a756 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935512.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935512.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=NN=C(S1)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)CN4C=NN=N4)SC2)C(=O)O CH$IUPAC: InChI=1S/C14H14N8O4S3/c1-6-17-18-14(29-6)28-4-7-3-27-12-9(11(24)22(12)10(7)13(25)26)16-8(23)2-21-5-15-19-20-21/h5,9,12H,2-4H2,1H3,(H,16,23)(H,25,26)/t9-,12-/m1/s1 CH$LINK: CAS 25953-19-9 CH$LINK: INCHIKEY MLYYVTUWGNIJIB-BXKDBHETSA-N +CH$LINK: ChemOnt CHEMONTID:0000162; Organic compounds; Organoheterocyclic compounds; Lactams; Beta lactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935513.txt b/BAFG/MSBNK-BAFG-CSL26052935513.txt index d7ebece76ef..cab1d73ca26 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935513.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935513.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=NN=C(S1)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)CN4C=NN=N4)SC2)C(=O)O CH$IUPAC: InChI=1S/C14H14N8O4S3/c1-6-17-18-14(29-6)28-4-7-3-27-12-9(11(24)22(12)10(7)13(25)26)16-8(23)2-21-5-15-19-20-21/h5,9,12H,2-4H2,1H3,(H,16,23)(H,25,26)/t9-,12-/m1/s1 CH$LINK: CAS 25953-19-9 CH$LINK: INCHIKEY MLYYVTUWGNIJIB-BXKDBHETSA-N +CH$LINK: ChemOnt CHEMONTID:0000162; Organic compounds; Organoheterocyclic compounds; Lactams; Beta lactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935514.txt b/BAFG/MSBNK-BAFG-CSL26052935514.txt index 021b00eb595..ad20a737fea 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935514.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935514.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=NN=C(S1)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)CN4C=NN=N4)SC2)C(=O)O CH$IUPAC: InChI=1S/C14H14N8O4S3/c1-6-17-18-14(29-6)28-4-7-3-27-12-9(11(24)22(12)10(7)13(25)26)16-8(23)2-21-5-15-19-20-21/h5,9,12H,2-4H2,1H3,(H,16,23)(H,25,26)/t9-,12-/m1/s1 CH$LINK: CAS 25953-19-9 CH$LINK: INCHIKEY MLYYVTUWGNIJIB-BXKDBHETSA-N +CH$LINK: ChemOnt CHEMONTID:0000162; Organic compounds; Organoheterocyclic compounds; Lactams; Beta lactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935515.txt b/BAFG/MSBNK-BAFG-CSL26052935515.txt index 363de9da8ce..d9a78f03a61 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935515.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935515.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=NN=C(S1)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)CN4C=NN=N4)SC2)C(=O)O CH$IUPAC: InChI=1S/C14H14N8O4S3/c1-6-17-18-14(29-6)28-4-7-3-27-12-9(11(24)22(12)10(7)13(25)26)16-8(23)2-21-5-15-19-20-21/h5,9,12H,2-4H2,1H3,(H,16,23)(H,25,26)/t9-,12-/m1/s1 CH$LINK: CAS 25953-19-9 CH$LINK: INCHIKEY MLYYVTUWGNIJIB-BXKDBHETSA-N +CH$LINK: ChemOnt CHEMONTID:0000162; Organic compounds; Organoheterocyclic compounds; Lactams; Beta lactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935516.txt b/BAFG/MSBNK-BAFG-CSL26052935516.txt index 9c1c452012c..a526bdb54de 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935516.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935516.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=NN=C(S1)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)CN4C=NN=N4)SC2)C(=O)O CH$IUPAC: InChI=1S/C14H14N8O4S3/c1-6-17-18-14(29-6)28-4-7-3-27-12-9(11(24)22(12)10(7)13(25)26)16-8(23)2-21-5-15-19-20-21/h5,9,12H,2-4H2,1H3,(H,16,23)(H,25,26)/t9-,12-/m1/s1 CH$LINK: CAS 25953-19-9 CH$LINK: INCHIKEY MLYYVTUWGNIJIB-BXKDBHETSA-N +CH$LINK: ChemOnt CHEMONTID:0000162; Organic compounds; Organoheterocyclic compounds; Lactams; Beta lactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935517.txt b/BAFG/MSBNK-BAFG-CSL26052935517.txt index 133a6e4043b..6e1c3c0738f 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935517.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935517.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=NN=C(S1)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)CN4C=NN=N4)SC2)C(=O)O CH$IUPAC: InChI=1S/C14H14N8O4S3/c1-6-17-18-14(29-6)28-4-7-3-27-12-9(11(24)22(12)10(7)13(25)26)16-8(23)2-21-5-15-19-20-21/h5,9,12H,2-4H2,1H3,(H,16,23)(H,25,26)/t9-,12-/m1/s1 CH$LINK: CAS 25953-19-9 CH$LINK: INCHIKEY MLYYVTUWGNIJIB-BXKDBHETSA-N +CH$LINK: ChemOnt CHEMONTID:0000162; Organic compounds; Organoheterocyclic compounds; Lactams; Beta lactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935518.txt b/BAFG/MSBNK-BAFG-CSL26052935518.txt index e0489b565be..66156c4dc31 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935518.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935518.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=NN=C(S1)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)CN4C=NN=N4)SC2)C(=O)O CH$IUPAC: InChI=1S/C14H14N8O4S3/c1-6-17-18-14(29-6)28-4-7-3-27-12-9(11(24)22(12)10(7)13(25)26)16-8(23)2-21-5-15-19-20-21/h5,9,12H,2-4H2,1H3,(H,16,23)(H,25,26)/t9-,12-/m1/s1 CH$LINK: CAS 25953-19-9 CH$LINK: INCHIKEY MLYYVTUWGNIJIB-BXKDBHETSA-N +CH$LINK: ChemOnt CHEMONTID:0000162; Organic compounds; Organoheterocyclic compounds; Lactams; Beta lactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935519.txt b/BAFG/MSBNK-BAFG-CSL26052935519.txt index 30a0aad118e..d7c3faedc0a 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935519.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935519.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=NN=C(S1)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)CN4C=NN=N4)SC2)C(=O)O CH$IUPAC: InChI=1S/C14H14N8O4S3/c1-6-17-18-14(29-6)28-4-7-3-27-12-9(11(24)22(12)10(7)13(25)26)16-8(23)2-21-5-15-19-20-21/h5,9,12H,2-4H2,1H3,(H,16,23)(H,25,26)/t9-,12-/m1/s1 CH$LINK: CAS 25953-19-9 CH$LINK: INCHIKEY MLYYVTUWGNIJIB-BXKDBHETSA-N +CH$LINK: ChemOnt CHEMONTID:0000162; Organic compounds; Organoheterocyclic compounds; Lactams; Beta lactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935520.txt b/BAFG/MSBNK-BAFG-CSL26052935520.txt index f6c947553a6..27775ec66de 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935520.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935520.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=NN=C(S1)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)CN4C=NN=N4)SC2)C(=O)O CH$IUPAC: InChI=1S/C14H14N8O4S3/c1-6-17-18-14(29-6)28-4-7-3-27-12-9(11(24)22(12)10(7)13(25)26)16-8(23)2-21-5-15-19-20-21/h5,9,12H,2-4H2,1H3,(H,16,23)(H,25,26)/t9-,12-/m1/s1 CH$LINK: CAS 25953-19-9 CH$LINK: INCHIKEY MLYYVTUWGNIJIB-BXKDBHETSA-N +CH$LINK: ChemOnt CHEMONTID:0000162; Organic compounds; Organoheterocyclic compounds; Lactams; Beta lactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935521.txt b/BAFG/MSBNK-BAFG-CSL26052935521.txt index ea34310bd82..22e517ee5ee 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935521.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935521.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=NN=C(S1)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)CN4C=NN=N4)SC2)C(=O)O CH$IUPAC: InChI=1S/C14H14N8O4S3/c1-6-17-18-14(29-6)28-4-7-3-27-12-9(11(24)22(12)10(7)13(25)26)16-8(23)2-21-5-15-19-20-21/h5,9,12H,2-4H2,1H3,(H,16,23)(H,25,26)/t9-,12-/m1/s1 CH$LINK: CAS 25953-19-9 CH$LINK: INCHIKEY MLYYVTUWGNIJIB-BXKDBHETSA-N +CH$LINK: ChemOnt CHEMONTID:0000162; Organic compounds; Organoheterocyclic compounds; Lactams; Beta lactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935522.txt b/BAFG/MSBNK-BAFG-CSL26052935522.txt index 18f753df4b0..8f5072e1d9f 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935522.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935522.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=NN=C(S1)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)CN4C=NN=N4)SC2)C(=O)O CH$IUPAC: InChI=1S/C14H14N8O4S3/c1-6-17-18-14(29-6)28-4-7-3-27-12-9(11(24)22(12)10(7)13(25)26)16-8(23)2-21-5-15-19-20-21/h5,9,12H,2-4H2,1H3,(H,16,23)(H,25,26)/t9-,12-/m1/s1 CH$LINK: CAS 25953-19-9 CH$LINK: INCHIKEY MLYYVTUWGNIJIB-BXKDBHETSA-N +CH$LINK: ChemOnt CHEMONTID:0000162; Organic compounds; Organoheterocyclic compounds; Lactams; Beta lactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935523.txt b/BAFG/MSBNK-BAFG-CSL26052935523.txt index f0462566898..e2f96c8f53f 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935523.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935523.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)OC(=O)OC(C)OC(=O)C1=C(CS[C@H]2N1C(=O)[C@H]2NC(=O)/C(=N\OC)/C3=CS CH$IUPAC: InChI=1S/C21H27N5O9S2/c1-9(2)33-21(30)35-10(3)34-19(29)15-11(6-31-4)7-36-18-14(17(28)26(15)18)24-16(27)13(25-32-5)12-8-37-20(22)23-12/h8-10,14,18H,6-7H2,1-5H3,(H2,22,23)(H,24,27)/b25-13-/t10?,14-,18-/m1/s1 CH$LINK: CAS 87239-81-4 CH$LINK: INCHIKEY LTINZAODLRIQIX-FBXRGJNPSA-N +CH$LINK: ChemOnt CHEMONTID:0000162; Organic compounds; Organoheterocyclic compounds; Lactams; Beta lactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935524.txt b/BAFG/MSBNK-BAFG-CSL26052935524.txt index 861339595f7..bb98da919ee 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935524.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935524.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)OC(=O)OC(C)OC(=O)C1=C(CS[C@H]2N1C(=O)[C@H]2NC(=O)/C(=N\OC)/C3=CS CH$IUPAC: InChI=1S/C21H27N5O9S2/c1-9(2)33-21(30)35-10(3)34-19(29)15-11(6-31-4)7-36-18-14(17(28)26(15)18)24-16(27)13(25-32-5)12-8-37-20(22)23-12/h8-10,14,18H,6-7H2,1-5H3,(H2,22,23)(H,24,27)/b25-13-/t10?,14-,18-/m1/s1 CH$LINK: CAS 87239-81-4 CH$LINK: INCHIKEY LTINZAODLRIQIX-FBXRGJNPSA-N +CH$LINK: ChemOnt CHEMONTID:0000162; Organic compounds; Organoheterocyclic compounds; Lactams; Beta lactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935525.txt b/BAFG/MSBNK-BAFG-CSL26052935525.txt index 5f90b07fb77..e2870d3043a 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935525.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935525.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)OC(=O)OC(C)OC(=O)C1=C(CS[C@H]2N1C(=O)[C@H]2NC(=O)/C(=N\OC)/C3=CS CH$IUPAC: InChI=1S/C21H27N5O9S2/c1-9(2)33-21(30)35-10(3)34-19(29)15-11(6-31-4)7-36-18-14(17(28)26(15)18)24-16(27)13(25-32-5)12-8-37-20(22)23-12/h8-10,14,18H,6-7H2,1-5H3,(H2,22,23)(H,24,27)/b25-13-/t10?,14-,18-/m1/s1 CH$LINK: CAS 87239-81-4 CH$LINK: INCHIKEY LTINZAODLRIQIX-FBXRGJNPSA-N +CH$LINK: ChemOnt CHEMONTID:0000162; Organic compounds; Organoheterocyclic compounds; Lactams; Beta lactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935526.txt b/BAFG/MSBNK-BAFG-CSL26052935526.txt index 2fd98293d8d..836d8b9d5af 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935526.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935526.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)OC(=O)OC(C)OC(=O)C1=C(CS[C@H]2N1C(=O)[C@H]2NC(=O)/C(=N\OC)/C3=CS CH$IUPAC: InChI=1S/C21H27N5O9S2/c1-9(2)33-21(30)35-10(3)34-19(29)15-11(6-31-4)7-36-18-14(17(28)26(15)18)24-16(27)13(25-32-5)12-8-37-20(22)23-12/h8-10,14,18H,6-7H2,1-5H3,(H2,22,23)(H,24,27)/b25-13-/t10?,14-,18-/m1/s1 CH$LINK: CAS 87239-81-4 CH$LINK: INCHIKEY LTINZAODLRIQIX-FBXRGJNPSA-N +CH$LINK: ChemOnt CHEMONTID:0000162; Organic compounds; Organoheterocyclic compounds; Lactams; Beta lactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935527.txt b/BAFG/MSBNK-BAFG-CSL26052935527.txt index e1e850cc9d8..ffb68546000 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935527.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935527.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)OC(=O)OC(C)OC(=O)C1=C(CS[C@H]2N1C(=O)[C@H]2NC(=O)/C(=N\OC)/C3=CS CH$IUPAC: InChI=1S/C21H27N5O9S2/c1-9(2)33-21(30)35-10(3)34-19(29)15-11(6-31-4)7-36-18-14(17(28)26(15)18)24-16(27)13(25-32-5)12-8-37-20(22)23-12/h8-10,14,18H,6-7H2,1-5H3,(H2,22,23)(H,24,27)/b25-13-/t10?,14-,18-/m1/s1 CH$LINK: CAS 87239-81-4 CH$LINK: INCHIKEY LTINZAODLRIQIX-FBXRGJNPSA-N +CH$LINK: ChemOnt CHEMONTID:0000162; Organic compounds; Organoheterocyclic compounds; Lactams; Beta lactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935528.txt b/BAFG/MSBNK-BAFG-CSL26052935528.txt index 02f5d98e002..5b2abe27697 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935528.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935528.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)OC(=O)OC(C)OC(=O)C1=C(CS[C@H]2N1C(=O)[C@H]2NC(=O)/C(=N\OC)/C3=CS CH$IUPAC: InChI=1S/C21H27N5O9S2/c1-9(2)33-21(30)35-10(3)34-19(29)15-11(6-31-4)7-36-18-14(17(28)26(15)18)24-16(27)13(25-32-5)12-8-37-20(22)23-12/h8-10,14,18H,6-7H2,1-5H3,(H2,22,23)(H,24,27)/b25-13-/t10?,14-,18-/m1/s1 CH$LINK: CAS 87239-81-4 CH$LINK: INCHIKEY LTINZAODLRIQIX-FBXRGJNPSA-N +CH$LINK: ChemOnt CHEMONTID:0000162; Organic compounds; Organoheterocyclic compounds; Lactams; Beta lactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935529.txt b/BAFG/MSBNK-BAFG-CSL26052935529.txt index f3c516417ea..8f1da082b77 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935529.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935529.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)OC(=O)OC(C)OC(=O)C1=C(CS[C@H]2N1C(=O)[C@H]2NC(=O)/C(=N\OC)/C3=CS CH$IUPAC: InChI=1S/C21H27N5O9S2/c1-9(2)33-21(30)35-10(3)34-19(29)15-11(6-31-4)7-36-18-14(17(28)26(15)18)24-16(27)13(25-32-5)12-8-37-20(22)23-12/h8-10,14,18H,6-7H2,1-5H3,(H2,22,23)(H,24,27)/b25-13-/t10?,14-,18-/m1/s1 CH$LINK: CAS 87239-81-4 CH$LINK: INCHIKEY LTINZAODLRIQIX-FBXRGJNPSA-N +CH$LINK: ChemOnt CHEMONTID:0000162; Organic compounds; Organoheterocyclic compounds; Lactams; Beta lactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935530.txt b/BAFG/MSBNK-BAFG-CSL26052935530.txt index 805fa7fa57e..7b00a2d4b6f 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935530.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935530.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)OC(=O)OC(C)OC(=O)C1=C(CS[C@H]2N1C(=O)[C@H]2NC(=O)/C(=N\OC)/C3=CS CH$IUPAC: InChI=1S/C21H27N5O9S2/c1-9(2)33-21(30)35-10(3)34-19(29)15-11(6-31-4)7-36-18-14(17(28)26(15)18)24-16(27)13(25-32-5)12-8-37-20(22)23-12/h8-10,14,18H,6-7H2,1-5H3,(H2,22,23)(H,24,27)/b25-13-/t10?,14-,18-/m1/s1 CH$LINK: CAS 87239-81-4 CH$LINK: INCHIKEY LTINZAODLRIQIX-FBXRGJNPSA-N +CH$LINK: ChemOnt CHEMONTID:0000162; Organic compounds; Organoheterocyclic compounds; Lactams; Beta lactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935531.txt b/BAFG/MSBNK-BAFG-CSL26052935531.txt index 1c12b289b62..f7b7a9c05ff 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935531.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935531.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)OC(=O)OC(C)OC(=O)C1=C(CS[C@H]2N1C(=O)[C@H]2NC(=O)/C(=N\OC)/C3=CS CH$IUPAC: InChI=1S/C21H27N5O9S2/c1-9(2)33-21(30)35-10(3)34-19(29)15-11(6-31-4)7-36-18-14(17(28)26(15)18)24-16(27)13(25-32-5)12-8-37-20(22)23-12/h8-10,14,18H,6-7H2,1-5H3,(H2,22,23)(H,24,27)/b25-13-/t10?,14-,18-/m1/s1 CH$LINK: CAS 87239-81-4 CH$LINK: INCHIKEY LTINZAODLRIQIX-FBXRGJNPSA-N +CH$LINK: ChemOnt CHEMONTID:0000162; Organic compounds; Organoheterocyclic compounds; Lactams; Beta lactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935532.txt b/BAFG/MSBNK-BAFG-CSL26052935532.txt index c7e76ab456b..e2bcae1e7f4 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935532.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935532.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)OC(=O)OC(C)OC(=O)C1=C(CS[C@H]2N1C(=O)[C@H]2NC(=O)/C(=N\OC)/C3=CS CH$IUPAC: InChI=1S/C21H27N5O9S2/c1-9(2)33-21(30)35-10(3)34-19(29)15-11(6-31-4)7-36-18-14(17(28)26(15)18)24-16(27)13(25-32-5)12-8-37-20(22)23-12/h8-10,14,18H,6-7H2,1-5H3,(H2,22,23)(H,24,27)/b25-13-/t10?,14-,18-/m1/s1 CH$LINK: CAS 87239-81-4 CH$LINK: INCHIKEY LTINZAODLRIQIX-FBXRGJNPSA-N +CH$LINK: ChemOnt CHEMONTID:0000162; Organic compounds; Organoheterocyclic compounds; Lactams; Beta lactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935533.txt b/BAFG/MSBNK-BAFG-CSL26052935533.txt index 590ca209c66..0377cab321a 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935533.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935533.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)OC(=O)OC(C)OC(=O)C1=C(CS[C@H]2N1C(=O)[C@H]2NC(=O)/C(=N\OC)/C3=CS CH$IUPAC: InChI=1S/C21H27N5O9S2/c1-9(2)33-21(30)35-10(3)34-19(29)15-11(6-31-4)7-36-18-14(17(28)26(15)18)24-16(27)13(25-32-5)12-8-37-20(22)23-12/h8-10,14,18H,6-7H2,1-5H3,(H2,22,23)(H,24,27)/b25-13-/t10?,14-,18-/m1/s1 CH$LINK: CAS 87239-81-4 CH$LINK: INCHIKEY LTINZAODLRIQIX-FBXRGJNPSA-N +CH$LINK: ChemOnt CHEMONTID:0000162; Organic compounds; Organoheterocyclic compounds; Lactams; Beta lactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935534.txt b/BAFG/MSBNK-BAFG-CSL26052935534.txt index 3e1b743dada..dc86748c6a2 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935534.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935534.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)OC(=O)OC(C)OC(=O)C1=C(CS[C@H]2N1C(=O)[C@H]2NC(=O)/C(=N\OC)/C3=CS CH$IUPAC: InChI=1S/C21H27N5O9S2/c1-9(2)33-21(30)35-10(3)34-19(29)15-11(6-31-4)7-36-18-14(17(28)26(15)18)24-16(27)13(25-32-5)12-8-37-20(22)23-12/h8-10,14,18H,6-7H2,1-5H3,(H2,22,23)(H,24,27)/b25-13-/t10?,14-,18-/m1/s1 CH$LINK: CAS 87239-81-4 CH$LINK: INCHIKEY LTINZAODLRIQIX-FBXRGJNPSA-N +CH$LINK: ChemOnt CHEMONTID:0000162; Organic compounds; Organoheterocyclic compounds; Lactams; Beta lactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935535.txt b/BAFG/MSBNK-BAFG-CSL26052935535.txt index 3831a761922..86980b6ce0e 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935535.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935535.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)OC(=O)OC(C)OC(=O)C1=C(CS[C@H]2N1C(=O)[C@H]2NC(=O)/C(=N\OC)/C3=CS CH$IUPAC: InChI=1S/C21H27N5O9S2/c1-9(2)33-21(30)35-10(3)34-19(29)15-11(6-31-4)7-36-18-14(17(28)26(15)18)24-16(27)13(25-32-5)12-8-37-20(22)23-12/h8-10,14,18H,6-7H2,1-5H3,(H2,22,23)(H,24,27)/b25-13-/t10?,14-,18-/m1/s1 CH$LINK: CAS 87239-81-4 CH$LINK: INCHIKEY LTINZAODLRIQIX-FBXRGJNPSA-N +CH$LINK: ChemOnt CHEMONTID:0000162; Organic compounds; Organoheterocyclic compounds; Lactams; Beta lactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935536.txt b/BAFG/MSBNK-BAFG-CSL26052935536.txt index 91c4b029a75..b10d4c3ae1e 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935536.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935536.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)OC(=O)OC(C)OC(=O)C1=C(CS[C@H]2N1C(=O)[C@H]2NC(=O)/C(=N\OC)/C3=CS CH$IUPAC: InChI=1S/C21H27N5O9S2/c1-9(2)33-21(30)35-10(3)34-19(29)15-11(6-31-4)7-36-18-14(17(28)26(15)18)24-16(27)13(25-32-5)12-8-37-20(22)23-12/h8-10,14,18H,6-7H2,1-5H3,(H2,22,23)(H,24,27)/b25-13-/t10?,14-,18-/m1/s1 CH$LINK: CAS 87239-81-4 CH$LINK: INCHIKEY LTINZAODLRIQIX-FBXRGJNPSA-N +CH$LINK: ChemOnt CHEMONTID:0000162; Organic compounds; Organoheterocyclic compounds; Lactams; Beta lactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935537.txt b/BAFG/MSBNK-BAFG-CSL26052935537.txt index 86b971db951..34c312905c4 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935537.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935537.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)OC(=O)OC(C)OC(=O)C1=C(CS[C@H]2N1C(=O)[C@H]2NC(=O)/C(=N\OC)/C3=CS CH$IUPAC: InChI=1S/C21H27N5O9S2/c1-9(2)33-21(30)35-10(3)34-19(29)15-11(6-31-4)7-36-18-14(17(28)26(15)18)24-16(27)13(25-32-5)12-8-37-20(22)23-12/h8-10,14,18H,6-7H2,1-5H3,(H2,22,23)(H,24,27)/b25-13-/t10?,14-,18-/m1/s1 CH$LINK: CAS 87239-81-4 CH$LINK: INCHIKEY LTINZAODLRIQIX-FBXRGJNPSA-N +CH$LINK: ChemOnt CHEMONTID:0000162; Organic compounds; Organoheterocyclic compounds; Lactams; Beta lactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935538.txt b/BAFG/MSBNK-BAFG-CSL26052935538.txt index 09cb8c67cde..789685313f7 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935538.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935538.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(C)OC(=O)OC(C)OC(=O)C1=C(CS[C@H]2N1C(=O)[C@H]2NC(=O)/C(=N\OC)/C3=CS CH$IUPAC: InChI=1S/C21H27N5O9S2/c1-9(2)33-21(30)35-10(3)34-19(29)15-11(6-31-4)7-36-18-14(17(28)26(15)18)24-16(27)13(25-32-5)12-8-37-20(22)23-12/h8-10,14,18H,6-7H2,1-5H3,(H2,22,23)(H,24,27)/b25-13-/t10?,14-,18-/m1/s1 CH$LINK: CAS 87239-81-4 CH$LINK: INCHIKEY LTINZAODLRIQIX-FBXRGJNPSA-N +CH$LINK: ChemOnt CHEMONTID:0000162; Organic compounds; Organoheterocyclic compounds; Lactams; Beta lactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935539.txt b/BAFG/MSBNK-BAFG-CSL26052935539.txt index 5e5a98d7dcc..d1a66ec5d57 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935539.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935539.txt @@ -14,6 +14,7 @@ CH$SMILES: CN(C)CC/C=C\1/C2=CC=CC=C2SC3=C1C=C(C=C3)Cl CH$IUPAC: InChI=1S/C18H18ClNS/c1-20(2)11-5-7-14-15-6-3-4-8-17(15)21-18-10-9-13(19)12-16(14)18/h3-4,6-10,12H,5,11H2,1-2H3/b14-7- CH$LINK: CAS 113-59-7 CH$LINK: INCHIKEY WSPOMRSOLSGNFJ-AUWJEWJLSA-N +CH$LINK: ChemOnt CHEMONTID:0003413; Organic compounds; Organoheterocyclic compounds; Benzothiopyrans; 1-benzothiopyrans AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935540.txt b/BAFG/MSBNK-BAFG-CSL26052935540.txt index 0749d8d8bfa..f26dc852545 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935540.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935540.txt @@ -14,6 +14,7 @@ CH$SMILES: CN(C)CC/C=C\1/C2=CC=CC=C2SC3=C1C=C(C=C3)Cl CH$IUPAC: InChI=1S/C18H18ClNS/c1-20(2)11-5-7-14-15-6-3-4-8-17(15)21-18-10-9-13(19)12-16(14)18/h3-4,6-10,12H,5,11H2,1-2H3/b14-7- CH$LINK: CAS 113-59-7 CH$LINK: INCHIKEY WSPOMRSOLSGNFJ-AUWJEWJLSA-N +CH$LINK: ChemOnt CHEMONTID:0003413; Organic compounds; Organoheterocyclic compounds; Benzothiopyrans; 1-benzothiopyrans AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935541.txt b/BAFG/MSBNK-BAFG-CSL26052935541.txt index ac719285fd9..a265382d976 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935541.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935541.txt @@ -14,6 +14,7 @@ CH$SMILES: CN(C)CC/C=C\1/C2=CC=CC=C2SC3=C1C=C(C=C3)Cl CH$IUPAC: InChI=1S/C18H18ClNS/c1-20(2)11-5-7-14-15-6-3-4-8-17(15)21-18-10-9-13(19)12-16(14)18/h3-4,6-10,12H,5,11H2,1-2H3/b14-7- CH$LINK: CAS 113-59-7 CH$LINK: INCHIKEY WSPOMRSOLSGNFJ-AUWJEWJLSA-N +CH$LINK: ChemOnt CHEMONTID:0003413; Organic compounds; Organoheterocyclic compounds; Benzothiopyrans; 1-benzothiopyrans AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935542.txt b/BAFG/MSBNK-BAFG-CSL26052935542.txt index 78426820137..8a60a07fdff 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935542.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935542.txt @@ -14,6 +14,7 @@ CH$SMILES: CN(C)CC/C=C\1/C2=CC=CC=C2SC3=C1C=C(C=C3)Cl CH$IUPAC: InChI=1S/C18H18ClNS/c1-20(2)11-5-7-14-15-6-3-4-8-17(15)21-18-10-9-13(19)12-16(14)18/h3-4,6-10,12H,5,11H2,1-2H3/b14-7- CH$LINK: CAS 113-59-7 CH$LINK: INCHIKEY WSPOMRSOLSGNFJ-AUWJEWJLSA-N +CH$LINK: ChemOnt CHEMONTID:0003413; Organic compounds; Organoheterocyclic compounds; Benzothiopyrans; 1-benzothiopyrans AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935543.txt b/BAFG/MSBNK-BAFG-CSL26052935543.txt index 8488c093a7a..150fcfec23c 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935543.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935543.txt @@ -14,6 +14,7 @@ CH$SMILES: CN(C)CC/C=C\1/C2=CC=CC=C2SC3=C1C=C(C=C3)Cl CH$IUPAC: InChI=1S/C18H18ClNS/c1-20(2)11-5-7-14-15-6-3-4-8-17(15)21-18-10-9-13(19)12-16(14)18/h3-4,6-10,12H,5,11H2,1-2H3/b14-7- CH$LINK: CAS 113-59-7 CH$LINK: INCHIKEY WSPOMRSOLSGNFJ-AUWJEWJLSA-N +CH$LINK: ChemOnt CHEMONTID:0003413; Organic compounds; Organoheterocyclic compounds; Benzothiopyrans; 1-benzothiopyrans AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935544.txt b/BAFG/MSBNK-BAFG-CSL26052935544.txt index aea76950fab..265f7f3383f 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935544.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935544.txt @@ -14,6 +14,7 @@ CH$SMILES: CN(C)CC/C=C\1/C2=CC=CC=C2SC3=C1C=C(C=C3)Cl CH$IUPAC: InChI=1S/C18H18ClNS/c1-20(2)11-5-7-14-15-6-3-4-8-17(15)21-18-10-9-13(19)12-16(14)18/h3-4,6-10,12H,5,11H2,1-2H3/b14-7- CH$LINK: CAS 113-59-7 CH$LINK: INCHIKEY WSPOMRSOLSGNFJ-AUWJEWJLSA-N +CH$LINK: ChemOnt CHEMONTID:0003413; Organic compounds; Organoheterocyclic compounds; Benzothiopyrans; 1-benzothiopyrans AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935545.txt b/BAFG/MSBNK-BAFG-CSL26052935545.txt index 83b193eb2fb..3cff503de12 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935545.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935545.txt @@ -14,6 +14,7 @@ CH$SMILES: CN(C)CC/C=C\1/C2=CC=CC=C2SC3=C1C=C(C=C3)Cl CH$IUPAC: InChI=1S/C18H18ClNS/c1-20(2)11-5-7-14-15-6-3-4-8-17(15)21-18-10-9-13(19)12-16(14)18/h3-4,6-10,12H,5,11H2,1-2H3/b14-7- CH$LINK: CAS 113-59-7 CH$LINK: INCHIKEY WSPOMRSOLSGNFJ-AUWJEWJLSA-N +CH$LINK: ChemOnt CHEMONTID:0003413; Organic compounds; Organoheterocyclic compounds; Benzothiopyrans; 1-benzothiopyrans AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935546.txt b/BAFG/MSBNK-BAFG-CSL26052935546.txt index e61a2bba643..8e4422960b4 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935546.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935546.txt @@ -14,6 +14,7 @@ CH$SMILES: CN(C)CC/C=C\1/C2=CC=CC=C2SC3=C1C=C(C=C3)Cl CH$IUPAC: InChI=1S/C18H18ClNS/c1-20(2)11-5-7-14-15-6-3-4-8-17(15)21-18-10-9-13(19)12-16(14)18/h3-4,6-10,12H,5,11H2,1-2H3/b14-7- CH$LINK: CAS 113-59-7 CH$LINK: INCHIKEY WSPOMRSOLSGNFJ-AUWJEWJLSA-N +CH$LINK: ChemOnt CHEMONTID:0003413; Organic compounds; Organoheterocyclic compounds; Benzothiopyrans; 1-benzothiopyrans AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935547.txt b/BAFG/MSBNK-BAFG-CSL26052935547.txt index 7c3a02100d4..6b9d9463ed8 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935547.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935547.txt @@ -14,6 +14,7 @@ CH$SMILES: CN(C)CC/C=C\1/C2=CC=CC=C2SC3=C1C=C(C=C3)Cl CH$IUPAC: InChI=1S/C18H18ClNS/c1-20(2)11-5-7-14-15-6-3-4-8-17(15)21-18-10-9-13(19)12-16(14)18/h3-4,6-10,12H,5,11H2,1-2H3/b14-7- CH$LINK: CAS 113-59-7 CH$LINK: INCHIKEY WSPOMRSOLSGNFJ-AUWJEWJLSA-N +CH$LINK: ChemOnt CHEMONTID:0003413; Organic compounds; Organoheterocyclic compounds; Benzothiopyrans; 1-benzothiopyrans AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935548.txt b/BAFG/MSBNK-BAFG-CSL26052935548.txt index ec36c8bd853..720eaeedad9 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935548.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935548.txt @@ -14,6 +14,7 @@ CH$SMILES: CN(C)CC/C=C\1/C2=CC=CC=C2SC3=C1C=C(C=C3)Cl CH$IUPAC: InChI=1S/C18H18ClNS/c1-20(2)11-5-7-14-15-6-3-4-8-17(15)21-18-10-9-13(19)12-16(14)18/h3-4,6-10,12H,5,11H2,1-2H3/b14-7- CH$LINK: CAS 113-59-7 CH$LINK: INCHIKEY WSPOMRSOLSGNFJ-AUWJEWJLSA-N +CH$LINK: ChemOnt CHEMONTID:0003413; Organic compounds; Organoheterocyclic compounds; Benzothiopyrans; 1-benzothiopyrans AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935549.txt b/BAFG/MSBNK-BAFG-CSL26052935549.txt index 5e897589239..6589febda13 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935549.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935549.txt @@ -14,6 +14,7 @@ CH$SMILES: CN(C)CC/C=C\1/C2=CC=CC=C2SC3=C1C=C(C=C3)Cl CH$IUPAC: InChI=1S/C18H18ClNS/c1-20(2)11-5-7-14-15-6-3-4-8-17(15)21-18-10-9-13(19)12-16(14)18/h3-4,6-10,12H,5,11H2,1-2H3/b14-7- CH$LINK: CAS 113-59-7 CH$LINK: INCHIKEY WSPOMRSOLSGNFJ-AUWJEWJLSA-N +CH$LINK: ChemOnt CHEMONTID:0003413; Organic compounds; Organoheterocyclic compounds; Benzothiopyrans; 1-benzothiopyrans AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935550.txt b/BAFG/MSBNK-BAFG-CSL26052935550.txt index 529cb8f1ffd..bf4e223314b 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935550.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935550.txt @@ -14,6 +14,7 @@ CH$SMILES: CN(C)CC/C=C\1/C2=CC=CC=C2SC3=C1C=C(C=C3)Cl CH$IUPAC: InChI=1S/C18H18ClNS/c1-20(2)11-5-7-14-15-6-3-4-8-17(15)21-18-10-9-13(19)12-16(14)18/h3-4,6-10,12H,5,11H2,1-2H3/b14-7- CH$LINK: CAS 113-59-7 CH$LINK: INCHIKEY WSPOMRSOLSGNFJ-AUWJEWJLSA-N +CH$LINK: ChemOnt CHEMONTID:0003413; Organic compounds; Organoheterocyclic compounds; Benzothiopyrans; 1-benzothiopyrans AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935551.txt b/BAFG/MSBNK-BAFG-CSL26052935551.txt index 8d339e23a3e..2316c260a66 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935551.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935551.txt @@ -14,6 +14,7 @@ CH$SMILES: CN(C)CC/C=C\1/C2=CC=CC=C2SC3=C1C=C(C=C3)Cl CH$IUPAC: InChI=1S/C18H18ClNS/c1-20(2)11-5-7-14-15-6-3-4-8-17(15)21-18-10-9-13(19)12-16(14)18/h3-4,6-10,12H,5,11H2,1-2H3/b14-7- CH$LINK: CAS 113-59-7 CH$LINK: INCHIKEY WSPOMRSOLSGNFJ-AUWJEWJLSA-N +CH$LINK: ChemOnt CHEMONTID:0003413; Organic compounds; Organoheterocyclic compounds; Benzothiopyrans; 1-benzothiopyrans AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935552.txt b/BAFG/MSBNK-BAFG-CSL26052935552.txt index 2957ec4c7c2..112fbe4497f 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935552.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935552.txt @@ -14,6 +14,7 @@ CH$SMILES: CN(C)CC/C=C\1/C2=CC=CC=C2SC3=C1C=C(C=C3)Cl CH$IUPAC: InChI=1S/C18H18ClNS/c1-20(2)11-5-7-14-15-6-3-4-8-17(15)21-18-10-9-13(19)12-16(14)18/h3-4,6-10,12H,5,11H2,1-2H3/b14-7- CH$LINK: CAS 113-59-7 CH$LINK: INCHIKEY WSPOMRSOLSGNFJ-AUWJEWJLSA-N +CH$LINK: ChemOnt CHEMONTID:0003413; Organic compounds; Organoheterocyclic compounds; Benzothiopyrans; 1-benzothiopyrans AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935553.txt b/BAFG/MSBNK-BAFG-CSL26052935553.txt index 87522bf8ffb..537b9a4e085 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935553.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935553.txt @@ -14,6 +14,7 @@ CH$SMILES: CN(C)CC/C=C\1/C2=CC=CC=C2SC3=C1C=C(C=C3)Cl CH$IUPAC: InChI=1S/C18H18ClNS/c1-20(2)11-5-7-14-15-6-3-4-8-17(15)21-18-10-9-13(19)12-16(14)18/h3-4,6-10,12H,5,11H2,1-2H3/b14-7- CH$LINK: CAS 113-59-7 CH$LINK: INCHIKEY WSPOMRSOLSGNFJ-AUWJEWJLSA-N +CH$LINK: ChemOnt CHEMONTID:0003413; Organic compounds; Organoheterocyclic compounds; Benzothiopyrans; 1-benzothiopyrans AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935554.txt b/BAFG/MSBNK-BAFG-CSL26052935554.txt index eab8c1bad0c..deac7a69823 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935554.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935554.txt @@ -14,6 +14,7 @@ CH$SMILES: CN(C)CC/C=C\1/C2=CC=CC=C2SC3=C1C=C(C=C3)Cl CH$IUPAC: InChI=1S/C18H18ClNS/c1-20(2)11-5-7-14-15-6-3-4-8-17(15)21-18-10-9-13(19)12-16(14)18/h3-4,6-10,12H,5,11H2,1-2H3/b14-7- CH$LINK: CAS 113-59-7 CH$LINK: INCHIKEY WSPOMRSOLSGNFJ-AUWJEWJLSA-N +CH$LINK: ChemOnt CHEMONTID:0003413; Organic compounds; Organoheterocyclic compounds; Benzothiopyrans; 1-benzothiopyrans AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935555.txt b/BAFG/MSBNK-BAFG-CSL26052935555.txt index 07fe29435cf..ff7e25e7721 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935555.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935555.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=O)NC2(C3=CC(=C(C=C3)Cl)S(=O)(=O)N)O CH$IUPAC: InChI=1S/C14H11ClN2O4S/c15-11-6-5-8(7-12(11)22(16,20)21)14(19)10-4-2-1-3-9(10)13(18)17-14/h1-7,19H,(H,17,18)(H2,16,20,21) CH$LINK: CAS 77-36-1 CH$LINK: INCHIKEY JIVPVXMEBJLZRO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002496; Organic compounds; Organoheterocyclic compounds; Isoindoles and derivatives; Isoindolines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935556.txt b/BAFG/MSBNK-BAFG-CSL26052935556.txt index 34dc02b73a2..d7450ea34ce 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935556.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935556.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=O)NC2(C3=CC(=C(C=C3)Cl)S(=O)(=O)N)O CH$IUPAC: InChI=1S/C14H11ClN2O4S/c15-11-6-5-8(7-12(11)22(16,20)21)14(19)10-4-2-1-3-9(10)13(18)17-14/h1-7,19H,(H,17,18)(H2,16,20,21) CH$LINK: CAS 77-36-1 CH$LINK: INCHIKEY JIVPVXMEBJLZRO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002496; Organic compounds; Organoheterocyclic compounds; Isoindoles and derivatives; Isoindolines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935557.txt b/BAFG/MSBNK-BAFG-CSL26052935557.txt index 2f8666321c9..c9c89d15c4b 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935557.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935557.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=O)NC2(C3=CC(=C(C=C3)Cl)S(=O)(=O)N)O CH$IUPAC: InChI=1S/C14H11ClN2O4S/c15-11-6-5-8(7-12(11)22(16,20)21)14(19)10-4-2-1-3-9(10)13(18)17-14/h1-7,19H,(H,17,18)(H2,16,20,21) CH$LINK: CAS 77-36-1 CH$LINK: INCHIKEY JIVPVXMEBJLZRO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002496; Organic compounds; Organoheterocyclic compounds; Isoindoles and derivatives; Isoindolines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935558.txt b/BAFG/MSBNK-BAFG-CSL26052935558.txt index 9f5223a680b..c33fa74b21c 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935558.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935558.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=O)NC2(C3=CC(=C(C=C3)Cl)S(=O)(=O)N)O CH$IUPAC: InChI=1S/C14H11ClN2O4S/c15-11-6-5-8(7-12(11)22(16,20)21)14(19)10-4-2-1-3-9(10)13(18)17-14/h1-7,19H,(H,17,18)(H2,16,20,21) CH$LINK: CAS 77-36-1 CH$LINK: INCHIKEY JIVPVXMEBJLZRO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002496; Organic compounds; Organoheterocyclic compounds; Isoindoles and derivatives; Isoindolines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935559.txt b/BAFG/MSBNK-BAFG-CSL26052935559.txt index 943b9bb7107..f190ad7213c 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935559.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935559.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=O)NC2(C3=CC(=C(C=C3)Cl)S(=O)(=O)N)O CH$IUPAC: InChI=1S/C14H11ClN2O4S/c15-11-6-5-8(7-12(11)22(16,20)21)14(19)10-4-2-1-3-9(10)13(18)17-14/h1-7,19H,(H,17,18)(H2,16,20,21) CH$LINK: CAS 77-36-1 CH$LINK: INCHIKEY JIVPVXMEBJLZRO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002496; Organic compounds; Organoheterocyclic compounds; Isoindoles and derivatives; Isoindolines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935560.txt b/BAFG/MSBNK-BAFG-CSL26052935560.txt index fd68ff015c2..14e96daa1b4 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935560.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935560.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=O)NC2(C3=CC(=C(C=C3)Cl)S(=O)(=O)N)O CH$IUPAC: InChI=1S/C14H11ClN2O4S/c15-11-6-5-8(7-12(11)22(16,20)21)14(19)10-4-2-1-3-9(10)13(18)17-14/h1-7,19H,(H,17,18)(H2,16,20,21) CH$LINK: CAS 77-36-1 CH$LINK: INCHIKEY JIVPVXMEBJLZRO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002496; Organic compounds; Organoheterocyclic compounds; Isoindoles and derivatives; Isoindolines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935561.txt b/BAFG/MSBNK-BAFG-CSL26052935561.txt index 3de79a62054..3a7566e2793 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935561.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935561.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=O)NC2(C3=CC(=C(C=C3)Cl)S(=O)(=O)N)O CH$IUPAC: InChI=1S/C14H11ClN2O4S/c15-11-6-5-8(7-12(11)22(16,20)21)14(19)10-4-2-1-3-9(10)13(18)17-14/h1-7,19H,(H,17,18)(H2,16,20,21) CH$LINK: CAS 77-36-1 CH$LINK: INCHIKEY JIVPVXMEBJLZRO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002496; Organic compounds; Organoheterocyclic compounds; Isoindoles and derivatives; Isoindolines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935562.txt b/BAFG/MSBNK-BAFG-CSL26052935562.txt index eed2a4f33cd..ec8add789c6 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935562.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935562.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=O)NC2(C3=CC(=C(C=C3)Cl)S(=O)(=O)N)O CH$IUPAC: InChI=1S/C14H11ClN2O4S/c15-11-6-5-8(7-12(11)22(16,20)21)14(19)10-4-2-1-3-9(10)13(18)17-14/h1-7,19H,(H,17,18)(H2,16,20,21) CH$LINK: CAS 77-36-1 CH$LINK: INCHIKEY JIVPVXMEBJLZRO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002496; Organic compounds; Organoheterocyclic compounds; Isoindoles and derivatives; Isoindolines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935563.txt b/BAFG/MSBNK-BAFG-CSL26052935563.txt index 7820ae3ea5c..47884780f9f 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935563.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935563.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=O)NC2(C3=CC(=C(C=C3)Cl)S(=O)(=O)N)O CH$IUPAC: InChI=1S/C14H11ClN2O4S/c15-11-6-5-8(7-12(11)22(16,20)21)14(19)10-4-2-1-3-9(10)13(18)17-14/h1-7,19H,(H,17,18)(H2,16,20,21) CH$LINK: CAS 77-36-1 CH$LINK: INCHIKEY JIVPVXMEBJLZRO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002496; Organic compounds; Organoheterocyclic compounds; Isoindoles and derivatives; Isoindolines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935564.txt b/BAFG/MSBNK-BAFG-CSL26052935564.txt index 064ba16d412..52eb697d61f 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935564.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935564.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=O)NC2(C3=CC(=C(C=C3)Cl)S(=O)(=O)N)O CH$IUPAC: InChI=1S/C14H11ClN2O4S/c15-11-6-5-8(7-12(11)22(16,20)21)14(19)10-4-2-1-3-9(10)13(18)17-14/h1-7,19H,(H,17,18)(H2,16,20,21) CH$LINK: CAS 77-36-1 CH$LINK: INCHIKEY JIVPVXMEBJLZRO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002496; Organic compounds; Organoheterocyclic compounds; Isoindoles and derivatives; Isoindolines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935565.txt b/BAFG/MSBNK-BAFG-CSL26052935565.txt index a4beb9bf908..b74f7105f61 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935565.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935565.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=O)NC2(C3=CC(=C(C=C3)Cl)S(=O)(=O)N)O CH$IUPAC: InChI=1S/C14H11ClN2O4S/c15-11-6-5-8(7-12(11)22(16,20)21)14(19)10-4-2-1-3-9(10)13(18)17-14/h1-7,19H,(H,17,18)(H2,16,20,21) CH$LINK: CAS 77-36-1 CH$LINK: INCHIKEY JIVPVXMEBJLZRO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002496; Organic compounds; Organoheterocyclic compounds; Isoindoles and derivatives; Isoindolines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935566.txt b/BAFG/MSBNK-BAFG-CSL26052935566.txt index c0f980eb235..fb7b82cf393 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935566.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935566.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=O)NC2(C3=CC(=C(C=C3)Cl)S(=O)(=O)N)O CH$IUPAC: InChI=1S/C14H11ClN2O4S/c15-11-6-5-8(7-12(11)22(16,20)21)14(19)10-4-2-1-3-9(10)13(18)17-14/h1-7,19H,(H,17,18)(H2,16,20,21) CH$LINK: CAS 77-36-1 CH$LINK: INCHIKEY JIVPVXMEBJLZRO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002496; Organic compounds; Organoheterocyclic compounds; Isoindoles and derivatives; Isoindolines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935567.txt b/BAFG/MSBNK-BAFG-CSL26052935567.txt index 867bfe414b4..713c18b47c7 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935567.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935567.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=O)NC2(C3=CC(=C(C=C3)Cl)S(=O)(=O)N)O CH$IUPAC: InChI=1S/C14H11ClN2O4S/c15-11-6-5-8(7-12(11)22(16,20)21)14(19)10-4-2-1-3-9(10)13(18)17-14/h1-7,19H,(H,17,18)(H2,16,20,21) CH$LINK: CAS 77-36-1 CH$LINK: INCHIKEY JIVPVXMEBJLZRO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002496; Organic compounds; Organoheterocyclic compounds; Isoindoles and derivatives; Isoindolines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935568.txt b/BAFG/MSBNK-BAFG-CSL26052935568.txt index 98d432ce88b..13ca3c8533e 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935568.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935568.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=O)NC2(C3=CC(=C(C=C3)Cl)S(=O)(=O)N)O CH$IUPAC: InChI=1S/C14H11ClN2O4S/c15-11-6-5-8(7-12(11)22(16,20)21)14(19)10-4-2-1-3-9(10)13(18)17-14/h1-7,19H,(H,17,18)(H2,16,20,21) CH$LINK: CAS 77-36-1 CH$LINK: INCHIKEY JIVPVXMEBJLZRO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002496; Organic compounds; Organoheterocyclic compounds; Isoindoles and derivatives; Isoindolines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935569.txt b/BAFG/MSBNK-BAFG-CSL26052935569.txt index 6fc88e692dc..18bd1d92cd3 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935569.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935569.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=O)NC2(C3=CC(=C(C=C3)Cl)S(=O)(=O)N)O CH$IUPAC: InChI=1S/C14H11ClN2O4S/c15-11-6-5-8(7-12(11)22(16,20)21)14(19)10-4-2-1-3-9(10)13(18)17-14/h1-7,19H,(H,17,18)(H2,16,20,21) CH$LINK: CAS 77-36-1 CH$LINK: INCHIKEY JIVPVXMEBJLZRO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002496; Organic compounds; Organoheterocyclic compounds; Isoindoles and derivatives; Isoindolines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935570.txt b/BAFG/MSBNK-BAFG-CSL26052935570.txt index afdae113ee3..07bda5004ee 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935570.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935570.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C2C(=C1)C(=O)NC2(C3=CC(=C(C=C3)Cl)S(=O)(=O)N)O CH$IUPAC: InChI=1S/C14H11ClN2O4S/c15-11-6-5-8(7-12(11)22(16,20)21)14(19)10-4-2-1-3-9(10)13(18)17-14/h1-7,19H,(H,17,18)(H2,16,20,21) CH$LINK: CAS 77-36-1 CH$LINK: INCHIKEY JIVPVXMEBJLZRO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002496; Organic compounds; Organoheterocyclic compounds; Isoindoles and derivatives; Isoindolines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935571.txt b/BAFG/MSBNK-BAFG-CSL26052935571.txt index 97a07592e04..25da41ad9db 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935571.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935571.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC2=C(C(=C(C=C2Cl)I)O)N=C1 CH$IUPAC: InChI=1S/C9H5ClINO/c10-6-4-7(11)9(13)8-5(6)2-1-3-12-8/h1-4,13H CH$LINK: CAS 130-26-7 CH$LINK: INCHIKEY QCDFBFJGMNKBDO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004403; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Haloquinolines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935572.txt b/BAFG/MSBNK-BAFG-CSL26052935572.txt index f4b3ef1c1c4..828cd9ad169 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935572.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935572.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC2=C(C(=C(C=C2Cl)I)O)N=C1 CH$IUPAC: InChI=1S/C9H5ClINO/c10-6-4-7(11)9(13)8-5(6)2-1-3-12-8/h1-4,13H CH$LINK: CAS 130-26-7 CH$LINK: INCHIKEY QCDFBFJGMNKBDO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004403; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Haloquinolines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935573.txt b/BAFG/MSBNK-BAFG-CSL26052935573.txt index 452d06e945b..7907c7667be 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935573.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935573.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC2=C(C(=C(C=C2Cl)I)O)N=C1 CH$IUPAC: InChI=1S/C9H5ClINO/c10-6-4-7(11)9(13)8-5(6)2-1-3-12-8/h1-4,13H CH$LINK: CAS 130-26-7 CH$LINK: INCHIKEY QCDFBFJGMNKBDO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004403; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Haloquinolines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935574.txt b/BAFG/MSBNK-BAFG-CSL26052935574.txt index b54850f666b..fa4ef721036 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935574.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935574.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC2=C(C(=C(C=C2Cl)I)O)N=C1 CH$IUPAC: InChI=1S/C9H5ClINO/c10-6-4-7(11)9(13)8-5(6)2-1-3-12-8/h1-4,13H CH$LINK: CAS 130-26-7 CH$LINK: INCHIKEY QCDFBFJGMNKBDO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004403; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Haloquinolines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935575.txt b/BAFG/MSBNK-BAFG-CSL26052935575.txt index a36965cb808..b6e237a9f62 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935575.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935575.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC2=C(C(=C(C=C2Cl)I)O)N=C1 CH$IUPAC: InChI=1S/C9H5ClINO/c10-6-4-7(11)9(13)8-5(6)2-1-3-12-8/h1-4,13H CH$LINK: CAS 130-26-7 CH$LINK: INCHIKEY QCDFBFJGMNKBDO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004403; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Haloquinolines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935576.txt b/BAFG/MSBNK-BAFG-CSL26052935576.txt index 54f022f1431..13d38d212a1 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935576.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935576.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC2=C(C(=C(C=C2Cl)I)O)N=C1 CH$IUPAC: InChI=1S/C9H5ClINO/c10-6-4-7(11)9(13)8-5(6)2-1-3-12-8/h1-4,13H CH$LINK: CAS 130-26-7 CH$LINK: INCHIKEY QCDFBFJGMNKBDO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004403; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Haloquinolines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935577.txt b/BAFG/MSBNK-BAFG-CSL26052935577.txt index 1971cc26c77..f12ba7760bc 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935577.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935577.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC2=C(C(=C(C=C2Cl)I)O)N=C1 CH$IUPAC: InChI=1S/C9H5ClINO/c10-6-4-7(11)9(13)8-5(6)2-1-3-12-8/h1-4,13H CH$LINK: CAS 130-26-7 CH$LINK: INCHIKEY QCDFBFJGMNKBDO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004403; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Haloquinolines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935578.txt b/BAFG/MSBNK-BAFG-CSL26052935578.txt index 6672902aa03..73d8bca97b3 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935578.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935578.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC2=C(C(=C(C=C2Cl)I)O)N=C1 CH$IUPAC: InChI=1S/C9H5ClINO/c10-6-4-7(11)9(13)8-5(6)2-1-3-12-8/h1-4,13H CH$LINK: CAS 130-26-7 CH$LINK: INCHIKEY QCDFBFJGMNKBDO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004403; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Haloquinolines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935579.txt b/BAFG/MSBNK-BAFG-CSL26052935579.txt index 6e4d344c8ec..da87f059e5f 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935579.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935579.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC2=C(C(=C(C=C2Cl)I)O)N=C1 CH$IUPAC: InChI=1S/C9H5ClINO/c10-6-4-7(11)9(13)8-5(6)2-1-3-12-8/h1-4,13H CH$LINK: CAS 130-26-7 CH$LINK: INCHIKEY QCDFBFJGMNKBDO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004403; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Haloquinolines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935580.txt b/BAFG/MSBNK-BAFG-CSL26052935580.txt index 1e55c570561..de90f5e436f 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935580.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935580.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC2=C(C(=C(C=C2Cl)I)O)N=C1 CH$IUPAC: InChI=1S/C9H5ClINO/c10-6-4-7(11)9(13)8-5(6)2-1-3-12-8/h1-4,13H CH$LINK: CAS 130-26-7 CH$LINK: INCHIKEY QCDFBFJGMNKBDO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004403; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Haloquinolines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935581.txt b/BAFG/MSBNK-BAFG-CSL26052935581.txt index eab29d8ac18..4e3326cdbb7 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935581.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935581.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC2=C(C(=C(C=C2Cl)I)O)N=C1 CH$IUPAC: InChI=1S/C9H5ClINO/c10-6-4-7(11)9(13)8-5(6)2-1-3-12-8/h1-4,13H CH$LINK: CAS 130-26-7 CH$LINK: INCHIKEY QCDFBFJGMNKBDO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004403; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Haloquinolines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935582.txt b/BAFG/MSBNK-BAFG-CSL26052935582.txt index 8d2f9cfb84f..b4324c2b766 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935582.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935582.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC2=C(C(=C(C=C2Cl)I)O)N=C1 CH$IUPAC: InChI=1S/C9H5ClINO/c10-6-4-7(11)9(13)8-5(6)2-1-3-12-8/h1-4,13H CH$LINK: CAS 130-26-7 CH$LINK: INCHIKEY QCDFBFJGMNKBDO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004403; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Haloquinolines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935583.txt b/BAFG/MSBNK-BAFG-CSL26052935583.txt index 94206f7a21e..366db969c92 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935583.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935583.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC2=C(C(=C(C=C2Cl)I)O)N=C1 CH$IUPAC: InChI=1S/C9H5ClINO/c10-6-4-7(11)9(13)8-5(6)2-1-3-12-8/h1-4,13H CH$LINK: CAS 130-26-7 CH$LINK: INCHIKEY QCDFBFJGMNKBDO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004403; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Haloquinolines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935584.txt b/BAFG/MSBNK-BAFG-CSL26052935584.txt index 80e7d1d7a3e..a9179064c9a 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935584.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935584.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC2=C(C(=C(C=C2Cl)I)O)N=C1 CH$IUPAC: InChI=1S/C9H5ClINO/c10-6-4-7(11)9(13)8-5(6)2-1-3-12-8/h1-4,13H CH$LINK: CAS 130-26-7 CH$LINK: INCHIKEY QCDFBFJGMNKBDO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004403; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Haloquinolines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935585.txt b/BAFG/MSBNK-BAFG-CSL26052935585.txt index 55333467a7f..2943fd1e59b 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935585.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935585.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC2=C(C(=C(C=C2Cl)I)O)N=C1 CH$IUPAC: InChI=1S/C9H5ClINO/c10-6-4-7(11)9(13)8-5(6)2-1-3-12-8/h1-4,13H CH$LINK: CAS 130-26-7 CH$LINK: INCHIKEY QCDFBFJGMNKBDO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004403; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Haloquinolines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935586.txt b/BAFG/MSBNK-BAFG-CSL26052935586.txt index 297a84d1ee2..28104474234 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935586.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935586.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC2=C(C(=C(C=C2Cl)I)O)N=C1 CH$IUPAC: InChI=1S/C9H5ClINO/c10-6-4-7(11)9(13)8-5(6)2-1-3-12-8/h1-4,13H CH$LINK: CAS 130-26-7 CH$LINK: INCHIKEY QCDFBFJGMNKBDO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004403; Organic compounds; Organoheterocyclic compounds; Quinolines and derivatives; Haloquinolines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935587.txt b/BAFG/MSBNK-BAFG-CSL26052935587.txt index 637bc0cc21e..523abd40a31 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935587.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935587.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(=O)O[C@@H]1[C@@H](SC2=CC=CC=C2N(C1=O)CCN(C)C)C3=CC=C(C=C3)OC CH$IUPAC: InChI=1S/C22H26N2O4S/c1-15(25)28-20-21(16-9-11-17(27-4)12-10-16)29-19-8-6-5-7-18(19)24(22(20)26)14-13-23(2)3/h5-12,20-21H,13-14H2,1-4H3/t20-,21+/m1/s1 CH$LINK: CAS 42399-41-7 CH$LINK: INCHIKEY HSUGRBWQSSZJOP-RTWAWAEBSA-N +CH$LINK: ChemOnt CHEMONTID:0000317; Organic compounds; Organoheterocyclic compounds; Benzothiazepines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935588.txt b/BAFG/MSBNK-BAFG-CSL26052935588.txt index eddb5569efb..e7676e0f0c4 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935588.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935588.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(=O)O[C@@H]1[C@@H](SC2=CC=CC=C2N(C1=O)CCN(C)C)C3=CC=C(C=C3)OC CH$IUPAC: InChI=1S/C22H26N2O4S/c1-15(25)28-20-21(16-9-11-17(27-4)12-10-16)29-19-8-6-5-7-18(19)24(22(20)26)14-13-23(2)3/h5-12,20-21H,13-14H2,1-4H3/t20-,21+/m1/s1 CH$LINK: CAS 42399-41-7 CH$LINK: INCHIKEY HSUGRBWQSSZJOP-RTWAWAEBSA-N +CH$LINK: ChemOnt CHEMONTID:0000317; Organic compounds; Organoheterocyclic compounds; Benzothiazepines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935589.txt b/BAFG/MSBNK-BAFG-CSL26052935589.txt index 1ef98a919f1..a80d5ef349b 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935589.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935589.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(=O)O[C@@H]1[C@@H](SC2=CC=CC=C2N(C1=O)CCN(C)C)C3=CC=C(C=C3)OC CH$IUPAC: InChI=1S/C22H26N2O4S/c1-15(25)28-20-21(16-9-11-17(27-4)12-10-16)29-19-8-6-5-7-18(19)24(22(20)26)14-13-23(2)3/h5-12,20-21H,13-14H2,1-4H3/t20-,21+/m1/s1 CH$LINK: CAS 42399-41-7 CH$LINK: INCHIKEY HSUGRBWQSSZJOP-RTWAWAEBSA-N +CH$LINK: ChemOnt CHEMONTID:0000317; Organic compounds; Organoheterocyclic compounds; Benzothiazepines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935590.txt b/BAFG/MSBNK-BAFG-CSL26052935590.txt index d9e60c7d90f..9ef8b900a32 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935590.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935590.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(=O)O[C@@H]1[C@@H](SC2=CC=CC=C2N(C1=O)CCN(C)C)C3=CC=C(C=C3)OC CH$IUPAC: InChI=1S/C22H26N2O4S/c1-15(25)28-20-21(16-9-11-17(27-4)12-10-16)29-19-8-6-5-7-18(19)24(22(20)26)14-13-23(2)3/h5-12,20-21H,13-14H2,1-4H3/t20-,21+/m1/s1 CH$LINK: CAS 42399-41-7 CH$LINK: INCHIKEY HSUGRBWQSSZJOP-RTWAWAEBSA-N +CH$LINK: ChemOnt CHEMONTID:0000317; Organic compounds; Organoheterocyclic compounds; Benzothiazepines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935591.txt b/BAFG/MSBNK-BAFG-CSL26052935591.txt index 37365c3fdf5..6881810c5de 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935591.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935591.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(=O)O[C@@H]1[C@@H](SC2=CC=CC=C2N(C1=O)CCN(C)C)C3=CC=C(C=C3)OC CH$IUPAC: InChI=1S/C22H26N2O4S/c1-15(25)28-20-21(16-9-11-17(27-4)12-10-16)29-19-8-6-5-7-18(19)24(22(20)26)14-13-23(2)3/h5-12,20-21H,13-14H2,1-4H3/t20-,21+/m1/s1 CH$LINK: CAS 42399-41-7 CH$LINK: INCHIKEY HSUGRBWQSSZJOP-RTWAWAEBSA-N +CH$LINK: ChemOnt CHEMONTID:0000317; Organic compounds; Organoheterocyclic compounds; Benzothiazepines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935592.txt b/BAFG/MSBNK-BAFG-CSL26052935592.txt index 39bab48b3ca..fac184a9401 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935592.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935592.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(=O)O[C@@H]1[C@@H](SC2=CC=CC=C2N(C1=O)CCN(C)C)C3=CC=C(C=C3)OC CH$IUPAC: InChI=1S/C22H26N2O4S/c1-15(25)28-20-21(16-9-11-17(27-4)12-10-16)29-19-8-6-5-7-18(19)24(22(20)26)14-13-23(2)3/h5-12,20-21H,13-14H2,1-4H3/t20-,21+/m1/s1 CH$LINK: CAS 42399-41-7 CH$LINK: INCHIKEY HSUGRBWQSSZJOP-RTWAWAEBSA-N +CH$LINK: ChemOnt CHEMONTID:0000317; Organic compounds; Organoheterocyclic compounds; Benzothiazepines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935593.txt b/BAFG/MSBNK-BAFG-CSL26052935593.txt index 0331677cf44..061d997bccb 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935593.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935593.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(=O)O[C@@H]1[C@@H](SC2=CC=CC=C2N(C1=O)CCN(C)C)C3=CC=C(C=C3)OC CH$IUPAC: InChI=1S/C22H26N2O4S/c1-15(25)28-20-21(16-9-11-17(27-4)12-10-16)29-19-8-6-5-7-18(19)24(22(20)26)14-13-23(2)3/h5-12,20-21H,13-14H2,1-4H3/t20-,21+/m1/s1 CH$LINK: CAS 42399-41-7 CH$LINK: INCHIKEY HSUGRBWQSSZJOP-RTWAWAEBSA-N +CH$LINK: ChemOnt CHEMONTID:0000317; Organic compounds; Organoheterocyclic compounds; Benzothiazepines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935594.txt b/BAFG/MSBNK-BAFG-CSL26052935594.txt index 6d3228671bc..3737eedecea 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935594.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935594.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(=O)O[C@@H]1[C@@H](SC2=CC=CC=C2N(C1=O)CCN(C)C)C3=CC=C(C=C3)OC CH$IUPAC: InChI=1S/C22H26N2O4S/c1-15(25)28-20-21(16-9-11-17(27-4)12-10-16)29-19-8-6-5-7-18(19)24(22(20)26)14-13-23(2)3/h5-12,20-21H,13-14H2,1-4H3/t20-,21+/m1/s1 CH$LINK: CAS 42399-41-7 CH$LINK: INCHIKEY HSUGRBWQSSZJOP-RTWAWAEBSA-N +CH$LINK: ChemOnt CHEMONTID:0000317; Organic compounds; Organoheterocyclic compounds; Benzothiazepines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935595.txt b/BAFG/MSBNK-BAFG-CSL26052935595.txt index 68b6d272cbb..b3c9a26dc17 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935595.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935595.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(=O)O[C@@H]1[C@@H](SC2=CC=CC=C2N(C1=O)CCN(C)C)C3=CC=C(C=C3)OC CH$IUPAC: InChI=1S/C22H26N2O4S/c1-15(25)28-20-21(16-9-11-17(27-4)12-10-16)29-19-8-6-5-7-18(19)24(22(20)26)14-13-23(2)3/h5-12,20-21H,13-14H2,1-4H3/t20-,21+/m1/s1 CH$LINK: CAS 42399-41-7 CH$LINK: INCHIKEY HSUGRBWQSSZJOP-RTWAWAEBSA-N +CH$LINK: ChemOnt CHEMONTID:0000317; Organic compounds; Organoheterocyclic compounds; Benzothiazepines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935596.txt b/BAFG/MSBNK-BAFG-CSL26052935596.txt index ae401561afe..50e80bb34f1 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935596.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935596.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(=O)O[C@@H]1[C@@H](SC2=CC=CC=C2N(C1=O)CCN(C)C)C3=CC=C(C=C3)OC CH$IUPAC: InChI=1S/C22H26N2O4S/c1-15(25)28-20-21(16-9-11-17(27-4)12-10-16)29-19-8-6-5-7-18(19)24(22(20)26)14-13-23(2)3/h5-12,20-21H,13-14H2,1-4H3/t20-,21+/m1/s1 CH$LINK: CAS 42399-41-7 CH$LINK: INCHIKEY HSUGRBWQSSZJOP-RTWAWAEBSA-N +CH$LINK: ChemOnt CHEMONTID:0000317; Organic compounds; Organoheterocyclic compounds; Benzothiazepines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935597.txt b/BAFG/MSBNK-BAFG-CSL26052935597.txt index 92de1deb6d2..969ff64bddb 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935597.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935597.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(=O)O[C@@H]1[C@@H](SC2=CC=CC=C2N(C1=O)CCN(C)C)C3=CC=C(C=C3)OC CH$IUPAC: InChI=1S/C22H26N2O4S/c1-15(25)28-20-21(16-9-11-17(27-4)12-10-16)29-19-8-6-5-7-18(19)24(22(20)26)14-13-23(2)3/h5-12,20-21H,13-14H2,1-4H3/t20-,21+/m1/s1 CH$LINK: CAS 42399-41-7 CH$LINK: INCHIKEY HSUGRBWQSSZJOP-RTWAWAEBSA-N +CH$LINK: ChemOnt CHEMONTID:0000317; Organic compounds; Organoheterocyclic compounds; Benzothiazepines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935598.txt b/BAFG/MSBNK-BAFG-CSL26052935598.txt index ebdaec8f269..7c7944478c8 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935598.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935598.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(=O)O[C@@H]1[C@@H](SC2=CC=CC=C2N(C1=O)CCN(C)C)C3=CC=C(C=C3)OC CH$IUPAC: InChI=1S/C22H26N2O4S/c1-15(25)28-20-21(16-9-11-17(27-4)12-10-16)29-19-8-6-5-7-18(19)24(22(20)26)14-13-23(2)3/h5-12,20-21H,13-14H2,1-4H3/t20-,21+/m1/s1 CH$LINK: CAS 42399-41-7 CH$LINK: INCHIKEY HSUGRBWQSSZJOP-RTWAWAEBSA-N +CH$LINK: ChemOnt CHEMONTID:0000317; Organic compounds; Organoheterocyclic compounds; Benzothiazepines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935599.txt b/BAFG/MSBNK-BAFG-CSL26052935599.txt index e539c775983..f740832fdfe 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935599.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935599.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(=O)O[C@@H]1[C@@H](SC2=CC=CC=C2N(C1=O)CCN(C)C)C3=CC=C(C=C3)OC CH$IUPAC: InChI=1S/C22H26N2O4S/c1-15(25)28-20-21(16-9-11-17(27-4)12-10-16)29-19-8-6-5-7-18(19)24(22(20)26)14-13-23(2)3/h5-12,20-21H,13-14H2,1-4H3/t20-,21+/m1/s1 CH$LINK: CAS 42399-41-7 CH$LINK: INCHIKEY HSUGRBWQSSZJOP-RTWAWAEBSA-N +CH$LINK: ChemOnt CHEMONTID:0000317; Organic compounds; Organoheterocyclic compounds; Benzothiazepines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935600.txt b/BAFG/MSBNK-BAFG-CSL26052935600.txt index a93722ba20b..14c6523e472 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935600.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935600.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(=O)O[C@@H]1[C@@H](SC2=CC=CC=C2N(C1=O)CCN(C)C)C3=CC=C(C=C3)OC CH$IUPAC: InChI=1S/C22H26N2O4S/c1-15(25)28-20-21(16-9-11-17(27-4)12-10-16)29-19-8-6-5-7-18(19)24(22(20)26)14-13-23(2)3/h5-12,20-21H,13-14H2,1-4H3/t20-,21+/m1/s1 CH$LINK: CAS 42399-41-7 CH$LINK: INCHIKEY HSUGRBWQSSZJOP-RTWAWAEBSA-N +CH$LINK: ChemOnt CHEMONTID:0000317; Organic compounds; Organoheterocyclic compounds; Benzothiazepines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935601.txt b/BAFG/MSBNK-BAFG-CSL26052935601.txt index d3ca4585e92..ceed00fc6ee 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935601.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935601.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(=O)O[C@@H]1[C@@H](SC2=CC=CC=C2N(C1=O)CCN(C)C)C3=CC=C(C=C3)OC CH$IUPAC: InChI=1S/C22H26N2O4S/c1-15(25)28-20-21(16-9-11-17(27-4)12-10-16)29-19-8-6-5-7-18(19)24(22(20)26)14-13-23(2)3/h5-12,20-21H,13-14H2,1-4H3/t20-,21+/m1/s1 CH$LINK: CAS 42399-41-7 CH$LINK: INCHIKEY HSUGRBWQSSZJOP-RTWAWAEBSA-N +CH$LINK: ChemOnt CHEMONTID:0000317; Organic compounds; Organoheterocyclic compounds; Benzothiazepines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935602.txt b/BAFG/MSBNK-BAFG-CSL26052935602.txt index 075bfdeff7c..77f2d339973 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935602.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935602.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(=O)O[C@@H]1[C@@H](SC2=CC=CC=C2N(C1=O)CCN(C)C)C3=CC=C(C=C3)OC CH$IUPAC: InChI=1S/C22H26N2O4S/c1-15(25)28-20-21(16-9-11-17(27-4)12-10-16)29-19-8-6-5-7-18(19)24(22(20)26)14-13-23(2)3/h5-12,20-21H,13-14H2,1-4H3/t20-,21+/m1/s1 CH$LINK: CAS 42399-41-7 CH$LINK: INCHIKEY HSUGRBWQSSZJOP-RTWAWAEBSA-N +CH$LINK: ChemOnt CHEMONTID:0000317; Organic compounds; Organoheterocyclic compounds; Benzothiazepines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935603.txt b/BAFG/MSBNK-BAFG-CSL26052935603.txt index 26dafea7740..bfb26fea8f9 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935603.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935603.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2) CH$IUPAC: InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1 CH$LINK: CAS 114-07-8 CH$LINK: INCHIKEY ULGZDMOVFRHVEP-RWJQBGPGSA-N +CH$LINK: ChemOnt CHEMONTID:0000011; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbohydrates and carbohydrate conjugates AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935604.txt b/BAFG/MSBNK-BAFG-CSL26052935604.txt index 6f766447013..203c23270ab 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935604.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935604.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2) CH$IUPAC: InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1 CH$LINK: CAS 114-07-8 CH$LINK: INCHIKEY ULGZDMOVFRHVEP-RWJQBGPGSA-N +CH$LINK: ChemOnt CHEMONTID:0000011; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbohydrates and carbohydrate conjugates AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935605.txt b/BAFG/MSBNK-BAFG-CSL26052935605.txt index 45b038e1216..2e41cbc695b 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935605.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935605.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2) CH$IUPAC: InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1 CH$LINK: CAS 114-07-8 CH$LINK: INCHIKEY ULGZDMOVFRHVEP-RWJQBGPGSA-N +CH$LINK: ChemOnt CHEMONTID:0000011; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbohydrates and carbohydrate conjugates AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935606.txt b/BAFG/MSBNK-BAFG-CSL26052935606.txt index 1456f196152..8fe3bca9ea1 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935606.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935606.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2) CH$IUPAC: InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1 CH$LINK: CAS 114-07-8 CH$LINK: INCHIKEY ULGZDMOVFRHVEP-RWJQBGPGSA-N +CH$LINK: ChemOnt CHEMONTID:0000011; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbohydrates and carbohydrate conjugates AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935607.txt b/BAFG/MSBNK-BAFG-CSL26052935607.txt index fe09051231d..af45822b5ef 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935607.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935607.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2) CH$IUPAC: InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1 CH$LINK: CAS 114-07-8 CH$LINK: INCHIKEY ULGZDMOVFRHVEP-RWJQBGPGSA-N +CH$LINK: ChemOnt CHEMONTID:0000011; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbohydrates and carbohydrate conjugates AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935608.txt b/BAFG/MSBNK-BAFG-CSL26052935608.txt index 34398f78889..2c0d5045e8e 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935608.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935608.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2) CH$IUPAC: InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1 CH$LINK: CAS 114-07-8 CH$LINK: INCHIKEY ULGZDMOVFRHVEP-RWJQBGPGSA-N +CH$LINK: ChemOnt CHEMONTID:0000011; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbohydrates and carbohydrate conjugates AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935609.txt b/BAFG/MSBNK-BAFG-CSL26052935609.txt index a9e83441ef8..a576646782a 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935609.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935609.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2) CH$IUPAC: InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1 CH$LINK: CAS 114-07-8 CH$LINK: INCHIKEY ULGZDMOVFRHVEP-RWJQBGPGSA-N +CH$LINK: ChemOnt CHEMONTID:0000011; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbohydrates and carbohydrate conjugates AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935610.txt b/BAFG/MSBNK-BAFG-CSL26052935610.txt index a555ea5dc64..c9740b3f7cc 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935610.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935610.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2) CH$IUPAC: InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1 CH$LINK: CAS 114-07-8 CH$LINK: INCHIKEY ULGZDMOVFRHVEP-RWJQBGPGSA-N +CH$LINK: ChemOnt CHEMONTID:0000011; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbohydrates and carbohydrate conjugates AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935611.txt b/BAFG/MSBNK-BAFG-CSL26052935611.txt index 43c0f4f9c8c..b1caa00a4f1 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935611.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935611.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2) CH$IUPAC: InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1 CH$LINK: CAS 114-07-8 CH$LINK: INCHIKEY ULGZDMOVFRHVEP-RWJQBGPGSA-N +CH$LINK: ChemOnt CHEMONTID:0000011; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbohydrates and carbohydrate conjugates AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935612.txt b/BAFG/MSBNK-BAFG-CSL26052935612.txt index 30ce4c06415..cac3ae44ee0 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935612.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935612.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2) CH$IUPAC: InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1 CH$LINK: CAS 114-07-8 CH$LINK: INCHIKEY ULGZDMOVFRHVEP-RWJQBGPGSA-N +CH$LINK: ChemOnt CHEMONTID:0000011; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbohydrates and carbohydrate conjugates AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935613.txt b/BAFG/MSBNK-BAFG-CSL26052935613.txt index 07ab0d14bbe..b24057820d0 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935613.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935613.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2) CH$IUPAC: InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1 CH$LINK: CAS 114-07-8 CH$LINK: INCHIKEY ULGZDMOVFRHVEP-RWJQBGPGSA-N +CH$LINK: ChemOnt CHEMONTID:0000011; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbohydrates and carbohydrate conjugates AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935614.txt b/BAFG/MSBNK-BAFG-CSL26052935614.txt index f64df075dd6..a53646cbf71 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935614.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935614.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2) CH$IUPAC: InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1 CH$LINK: CAS 114-07-8 CH$LINK: INCHIKEY ULGZDMOVFRHVEP-RWJQBGPGSA-N +CH$LINK: ChemOnt CHEMONTID:0000011; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbohydrates and carbohydrate conjugates AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935615.txt b/BAFG/MSBNK-BAFG-CSL26052935615.txt index ed41bd9d860..e2762361f24 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935615.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935615.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2) CH$IUPAC: InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1 CH$LINK: CAS 114-07-8 CH$LINK: INCHIKEY ULGZDMOVFRHVEP-RWJQBGPGSA-N +CH$LINK: ChemOnt CHEMONTID:0000011; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbohydrates and carbohydrate conjugates AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935616.txt b/BAFG/MSBNK-BAFG-CSL26052935616.txt index f3fa544e863..6e5968f5ef0 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935616.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935616.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2) CH$IUPAC: InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1 CH$LINK: CAS 114-07-8 CH$LINK: INCHIKEY ULGZDMOVFRHVEP-RWJQBGPGSA-N +CH$LINK: ChemOnt CHEMONTID:0000011; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbohydrates and carbohydrate conjugates AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935617.txt b/BAFG/MSBNK-BAFG-CSL26052935617.txt index 521b5e562d8..0a4535b589a 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935617.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935617.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2) CH$IUPAC: InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1 CH$LINK: CAS 114-07-8 CH$LINK: INCHIKEY ULGZDMOVFRHVEP-RWJQBGPGSA-N +CH$LINK: ChemOnt CHEMONTID:0000011; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbohydrates and carbohydrate conjugates AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935618.txt b/BAFG/MSBNK-BAFG-CSL26052935618.txt index 13ca13dc019..441be4ef276 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935618.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935618.txt @@ -15,6 +15,7 @@ CH$SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2) CH$IUPAC: InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1 CH$LINK: CAS 114-07-8 CH$LINK: INCHIKEY ULGZDMOVFRHVEP-RWJQBGPGSA-N +CH$LINK: ChemOnt CHEMONTID:0000011; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbohydrates and carbohydrate conjugates AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935619.txt b/BAFG/MSBNK-BAFG-CSL26052935619.txt index 58e28a2e92f..c436a8766fc 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935619.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935619.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=CC=C1[C@@H]2[C@H](C(=O)N2C3=CC=C(C=C3)F)CC[C@@H](C4=CC=C(C=C4) CH$IUPAC: InChI=1S/C24H21F2NO3/c25-17-5-1-15(2-6-17)22(29)14-13-21-23(16-3-11-20(28)12-4-16)27(24(21)30)19-9-7-18(26)8-10-19/h1-12,21-23,28-29H,13-14H2/t21-,22+,23-/m1/s1 CH$LINK: CAS 163222-33-1 CH$LINK: INCHIKEY OLNTVTPDXPETLC-XPWALMASSA-N +CH$LINK: ChemOnt CHEMONTID:0000162; Organic compounds; Organoheterocyclic compounds; Lactams; Beta lactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935620.txt b/BAFG/MSBNK-BAFG-CSL26052935620.txt index a885f8d7401..dff8e10e4bc 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935620.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935620.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=CC=C1[C@@H]2[C@H](C(=O)N2C3=CC=C(C=C3)F)CC[C@@H](C4=CC=C(C=C4) CH$IUPAC: InChI=1S/C24H21F2NO3/c25-17-5-1-15(2-6-17)22(29)14-13-21-23(16-3-11-20(28)12-4-16)27(24(21)30)19-9-7-18(26)8-10-19/h1-12,21-23,28-29H,13-14H2/t21-,22+,23-/m1/s1 CH$LINK: CAS 163222-33-1 CH$LINK: INCHIKEY OLNTVTPDXPETLC-XPWALMASSA-N +CH$LINK: ChemOnt CHEMONTID:0000162; Organic compounds; Organoheterocyclic compounds; Lactams; Beta lactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935621.txt b/BAFG/MSBNK-BAFG-CSL26052935621.txt index fd4f5d30daa..bf381a6e414 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935621.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935621.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=CC=C1[C@@H]2[C@H](C(=O)N2C3=CC=C(C=C3)F)CC[C@@H](C4=CC=C(C=C4) CH$IUPAC: InChI=1S/C24H21F2NO3/c25-17-5-1-15(2-6-17)22(29)14-13-21-23(16-3-11-20(28)12-4-16)27(24(21)30)19-9-7-18(26)8-10-19/h1-12,21-23,28-29H,13-14H2/t21-,22+,23-/m1/s1 CH$LINK: CAS 163222-33-1 CH$LINK: INCHIKEY OLNTVTPDXPETLC-XPWALMASSA-N +CH$LINK: ChemOnt CHEMONTID:0000162; Organic compounds; Organoheterocyclic compounds; Lactams; Beta lactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935622.txt b/BAFG/MSBNK-BAFG-CSL26052935622.txt index 3281654e1c1..4432d14cf24 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935622.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935622.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=CC=C1[C@@H]2[C@H](C(=O)N2C3=CC=C(C=C3)F)CC[C@@H](C4=CC=C(C=C4) CH$IUPAC: InChI=1S/C24H21F2NO3/c25-17-5-1-15(2-6-17)22(29)14-13-21-23(16-3-11-20(28)12-4-16)27(24(21)30)19-9-7-18(26)8-10-19/h1-12,21-23,28-29H,13-14H2/t21-,22+,23-/m1/s1 CH$LINK: CAS 163222-33-1 CH$LINK: INCHIKEY OLNTVTPDXPETLC-XPWALMASSA-N +CH$LINK: ChemOnt CHEMONTID:0000162; Organic compounds; Organoheterocyclic compounds; Lactams; Beta lactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935623.txt b/BAFG/MSBNK-BAFG-CSL26052935623.txt index 9eaac8eabb5..11b23d2afb4 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935623.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935623.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=CC=C1[C@@H]2[C@H](C(=O)N2C3=CC=C(C=C3)F)CC[C@@H](C4=CC=C(C=C4) CH$IUPAC: InChI=1S/C24H21F2NO3/c25-17-5-1-15(2-6-17)22(29)14-13-21-23(16-3-11-20(28)12-4-16)27(24(21)30)19-9-7-18(26)8-10-19/h1-12,21-23,28-29H,13-14H2/t21-,22+,23-/m1/s1 CH$LINK: CAS 163222-33-1 CH$LINK: INCHIKEY OLNTVTPDXPETLC-XPWALMASSA-N +CH$LINK: ChemOnt CHEMONTID:0000162; Organic compounds; Organoheterocyclic compounds; Lactams; Beta lactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935624.txt b/BAFG/MSBNK-BAFG-CSL26052935624.txt index c7c209b357c..4262c37161e 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935624.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935624.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=CC=C1[C@@H]2[C@H](C(=O)N2C3=CC=C(C=C3)F)CC[C@@H](C4=CC=C(C=C4) CH$IUPAC: InChI=1S/C24H21F2NO3/c25-17-5-1-15(2-6-17)22(29)14-13-21-23(16-3-11-20(28)12-4-16)27(24(21)30)19-9-7-18(26)8-10-19/h1-12,21-23,28-29H,13-14H2/t21-,22+,23-/m1/s1 CH$LINK: CAS 163222-33-1 CH$LINK: INCHIKEY OLNTVTPDXPETLC-XPWALMASSA-N +CH$LINK: ChemOnt CHEMONTID:0000162; Organic compounds; Organoheterocyclic compounds; Lactams; Beta lactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935625.txt b/BAFG/MSBNK-BAFG-CSL26052935625.txt index ebf7d1445bb..14264000059 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935625.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935625.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=CC=C1[C@@H]2[C@H](C(=O)N2C3=CC=C(C=C3)F)CC[C@@H](C4=CC=C(C=C4) CH$IUPAC: InChI=1S/C24H21F2NO3/c25-17-5-1-15(2-6-17)22(29)14-13-21-23(16-3-11-20(28)12-4-16)27(24(21)30)19-9-7-18(26)8-10-19/h1-12,21-23,28-29H,13-14H2/t21-,22+,23-/m1/s1 CH$LINK: CAS 163222-33-1 CH$LINK: INCHIKEY OLNTVTPDXPETLC-XPWALMASSA-N +CH$LINK: ChemOnt CHEMONTID:0000162; Organic compounds; Organoheterocyclic compounds; Lactams; Beta lactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935626.txt b/BAFG/MSBNK-BAFG-CSL26052935626.txt index 416ea50198c..18eee381498 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935626.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935626.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=CC=C1[C@@H]2[C@H](C(=O)N2C3=CC=C(C=C3)F)CC[C@@H](C4=CC=C(C=C4) CH$IUPAC: InChI=1S/C24H21F2NO3/c25-17-5-1-15(2-6-17)22(29)14-13-21-23(16-3-11-20(28)12-4-16)27(24(21)30)19-9-7-18(26)8-10-19/h1-12,21-23,28-29H,13-14H2/t21-,22+,23-/m1/s1 CH$LINK: CAS 163222-33-1 CH$LINK: INCHIKEY OLNTVTPDXPETLC-XPWALMASSA-N +CH$LINK: ChemOnt CHEMONTID:0000162; Organic compounds; Organoheterocyclic compounds; Lactams; Beta lactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935627.txt b/BAFG/MSBNK-BAFG-CSL26052935627.txt index 9ba2e04f761..e6ae5636c2c 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935627.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935627.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=CC=C1[C@@H]2[C@H](C(=O)N2C3=CC=C(C=C3)F)CC[C@@H](C4=CC=C(C=C4) CH$IUPAC: InChI=1S/C24H21F2NO3/c25-17-5-1-15(2-6-17)22(29)14-13-21-23(16-3-11-20(28)12-4-16)27(24(21)30)19-9-7-18(26)8-10-19/h1-12,21-23,28-29H,13-14H2/t21-,22+,23-/m1/s1 CH$LINK: CAS 163222-33-1 CH$LINK: INCHIKEY OLNTVTPDXPETLC-XPWALMASSA-N +CH$LINK: ChemOnt CHEMONTID:0000162; Organic compounds; Organoheterocyclic compounds; Lactams; Beta lactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935628.txt b/BAFG/MSBNK-BAFG-CSL26052935628.txt index 1d2014967a7..40faef16274 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935628.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935628.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=CC=C1[C@@H]2[C@H](C(=O)N2C3=CC=C(C=C3)F)CC[C@@H](C4=CC=C(C=C4) CH$IUPAC: InChI=1S/C24H21F2NO3/c25-17-5-1-15(2-6-17)22(29)14-13-21-23(16-3-11-20(28)12-4-16)27(24(21)30)19-9-7-18(26)8-10-19/h1-12,21-23,28-29H,13-14H2/t21-,22+,23-/m1/s1 CH$LINK: CAS 163222-33-1 CH$LINK: INCHIKEY OLNTVTPDXPETLC-XPWALMASSA-N +CH$LINK: ChemOnt CHEMONTID:0000162; Organic compounds; Organoheterocyclic compounds; Lactams; Beta lactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935629.txt b/BAFG/MSBNK-BAFG-CSL26052935629.txt index fe7c28b096a..863a4776a4d 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935629.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935629.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=CC=C1[C@@H]2[C@H](C(=O)N2C3=CC=C(C=C3)F)CC[C@@H](C4=CC=C(C=C4) CH$IUPAC: InChI=1S/C24H21F2NO3/c25-17-5-1-15(2-6-17)22(29)14-13-21-23(16-3-11-20(28)12-4-16)27(24(21)30)19-9-7-18(26)8-10-19/h1-12,21-23,28-29H,13-14H2/t21-,22+,23-/m1/s1 CH$LINK: CAS 163222-33-1 CH$LINK: INCHIKEY OLNTVTPDXPETLC-XPWALMASSA-N +CH$LINK: ChemOnt CHEMONTID:0000162; Organic compounds; Organoheterocyclic compounds; Lactams; Beta lactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935630.txt b/BAFG/MSBNK-BAFG-CSL26052935630.txt index bdff091b338..c20d29a45cc 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935630.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935630.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=CC=C1[C@@H]2[C@H](C(=O)N2C3=CC=C(C=C3)F)CC[C@@H](C4=CC=C(C=C4) CH$IUPAC: InChI=1S/C24H21F2NO3/c25-17-5-1-15(2-6-17)22(29)14-13-21-23(16-3-11-20(28)12-4-16)27(24(21)30)19-9-7-18(26)8-10-19/h1-12,21-23,28-29H,13-14H2/t21-,22+,23-/m1/s1 CH$LINK: CAS 163222-33-1 CH$LINK: INCHIKEY OLNTVTPDXPETLC-XPWALMASSA-N +CH$LINK: ChemOnt CHEMONTID:0000162; Organic compounds; Organoheterocyclic compounds; Lactams; Beta lactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935631.txt b/BAFG/MSBNK-BAFG-CSL26052935631.txt index fa935033f47..04feb8b6e46 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935631.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935631.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=CC=C1[C@@H]2[C@H](C(=O)N2C3=CC=C(C=C3)F)CC[C@@H](C4=CC=C(C=C4) CH$IUPAC: InChI=1S/C24H21F2NO3/c25-17-5-1-15(2-6-17)22(29)14-13-21-23(16-3-11-20(28)12-4-16)27(24(21)30)19-9-7-18(26)8-10-19/h1-12,21-23,28-29H,13-14H2/t21-,22+,23-/m1/s1 CH$LINK: CAS 163222-33-1 CH$LINK: INCHIKEY OLNTVTPDXPETLC-XPWALMASSA-N +CH$LINK: ChemOnt CHEMONTID:0000162; Organic compounds; Organoheterocyclic compounds; Lactams; Beta lactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935632.txt b/BAFG/MSBNK-BAFG-CSL26052935632.txt index 5cdf220dfec..8a818732d9c 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935632.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935632.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=CC=C1[C@@H]2[C@H](C(=O)N2C3=CC=C(C=C3)F)CC[C@@H](C4=CC=C(C=C4) CH$IUPAC: InChI=1S/C24H21F2NO3/c25-17-5-1-15(2-6-17)22(29)14-13-21-23(16-3-11-20(28)12-4-16)27(24(21)30)19-9-7-18(26)8-10-19/h1-12,21-23,28-29H,13-14H2/t21-,22+,23-/m1/s1 CH$LINK: CAS 163222-33-1 CH$LINK: INCHIKEY OLNTVTPDXPETLC-XPWALMASSA-N +CH$LINK: ChemOnt CHEMONTID:0000162; Organic compounds; Organoheterocyclic compounds; Lactams; Beta lactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935633.txt b/BAFG/MSBNK-BAFG-CSL26052935633.txt index 215bfa2a59a..87d36d6d47c 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935633.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935633.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=CC=C1[C@@H]2[C@H](C(=O)N2C3=CC=C(C=C3)F)CC[C@@H](C4=CC=C(C=C4) CH$IUPAC: InChI=1S/C24H21F2NO3/c25-17-5-1-15(2-6-17)22(29)14-13-21-23(16-3-11-20(28)12-4-16)27(24(21)30)19-9-7-18(26)8-10-19/h1-12,21-23,28-29H,13-14H2/t21-,22+,23-/m1/s1 CH$LINK: CAS 163222-33-1 CH$LINK: INCHIKEY OLNTVTPDXPETLC-XPWALMASSA-N +CH$LINK: ChemOnt CHEMONTID:0000162; Organic compounds; Organoheterocyclic compounds; Lactams; Beta lactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935634.txt b/BAFG/MSBNK-BAFG-CSL26052935634.txt index f584fc1769d..20d5c6f4869 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935634.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935634.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=CC=C1[C@@H]2[C@H](C(=O)N2C3=CC=C(C=C3)F)CC[C@@H](C4=CC=C(C=C4) CH$IUPAC: InChI=1S/C24H21F2NO3/c25-17-5-1-15(2-6-17)22(29)14-13-21-23(16-3-11-20(28)12-4-16)27(24(21)30)19-9-7-18(26)8-10-19/h1-12,21-23,28-29H,13-14H2/t21-,22+,23-/m1/s1 CH$LINK: CAS 163222-33-1 CH$LINK: INCHIKEY OLNTVTPDXPETLC-XPWALMASSA-N +CH$LINK: ChemOnt CHEMONTID:0000162; Organic compounds; Organoheterocyclic compounds; Lactams; Beta lactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935635.txt b/BAFG/MSBNK-BAFG-CSL26052935635.txt index d7231601042..8348074728c 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935635.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935635.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=C(C(=NO1)C2=C(C=CC=C2Cl)F)C(=O)N[C@H]3[C@@H]4N(C3=O)[C@H](C(S4)(C CH$IUPAC: InChI=1S/C19H17ClFN3O5S/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28)/t13-,14+,17-/m1/s1 CH$LINK: CAS 5250-39-5 CH$LINK: INCHIKEY UIOFUWFRIANQPC-JKIFEVAISA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935636.txt b/BAFG/MSBNK-BAFG-CSL26052935636.txt index c286d382b4f..c119356044e 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935636.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935636.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=C(C(=NO1)C2=C(C=CC=C2Cl)F)C(=O)N[C@H]3[C@@H]4N(C3=O)[C@H](C(S4)(C CH$IUPAC: InChI=1S/C19H17ClFN3O5S/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28)/t13-,14+,17-/m1/s1 CH$LINK: CAS 5250-39-5 CH$LINK: INCHIKEY UIOFUWFRIANQPC-JKIFEVAISA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935637.txt b/BAFG/MSBNK-BAFG-CSL26052935637.txt index 849efa800f8..d36fe155bdf 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935637.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935637.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=C(C(=NO1)C2=C(C=CC=C2Cl)F)C(=O)N[C@H]3[C@@H]4N(C3=O)[C@H](C(S4)(C CH$IUPAC: InChI=1S/C19H17ClFN3O5S/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28)/t13-,14+,17-/m1/s1 CH$LINK: CAS 5250-39-5 CH$LINK: INCHIKEY UIOFUWFRIANQPC-JKIFEVAISA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935638.txt b/BAFG/MSBNK-BAFG-CSL26052935638.txt index 0dcdea0a102..86eebc1b48e 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935638.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935638.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=C(C(=NO1)C2=C(C=CC=C2Cl)F)C(=O)N[C@H]3[C@@H]4N(C3=O)[C@H](C(S4)(C CH$IUPAC: InChI=1S/C19H17ClFN3O5S/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28)/t13-,14+,17-/m1/s1 CH$LINK: CAS 5250-39-5 CH$LINK: INCHIKEY UIOFUWFRIANQPC-JKIFEVAISA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935639.txt b/BAFG/MSBNK-BAFG-CSL26052935639.txt index c19a344d059..7c63a8ca9c2 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935639.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935639.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=C(C(=NO1)C2=C(C=CC=C2Cl)F)C(=O)N[C@H]3[C@@H]4N(C3=O)[C@H](C(S4)(C CH$IUPAC: InChI=1S/C19H17ClFN3O5S/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28)/t13-,14+,17-/m1/s1 CH$LINK: CAS 5250-39-5 CH$LINK: INCHIKEY UIOFUWFRIANQPC-JKIFEVAISA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935640.txt b/BAFG/MSBNK-BAFG-CSL26052935640.txt index fe978110dcc..db3795db3a3 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935640.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935640.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=C(C(=NO1)C2=C(C=CC=C2Cl)F)C(=O)N[C@H]3[C@@H]4N(C3=O)[C@H](C(S4)(C CH$IUPAC: InChI=1S/C19H17ClFN3O5S/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28)/t13-,14+,17-/m1/s1 CH$LINK: CAS 5250-39-5 CH$LINK: INCHIKEY UIOFUWFRIANQPC-JKIFEVAISA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935641.txt b/BAFG/MSBNK-BAFG-CSL26052935641.txt index 208c178983a..db8c610c8ff 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935641.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935641.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=C(C(=NO1)C2=C(C=CC=C2Cl)F)C(=O)N[C@H]3[C@@H]4N(C3=O)[C@H](C(S4)(C CH$IUPAC: InChI=1S/C19H17ClFN3O5S/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28)/t13-,14+,17-/m1/s1 CH$LINK: CAS 5250-39-5 CH$LINK: INCHIKEY UIOFUWFRIANQPC-JKIFEVAISA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935642.txt b/BAFG/MSBNK-BAFG-CSL26052935642.txt index 6a81fd8ec95..7c153a4831d 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935642.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935642.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=C(C(=NO1)C2=C(C=CC=C2Cl)F)C(=O)N[C@H]3[C@@H]4N(C3=O)[C@H](C(S4)(C CH$IUPAC: InChI=1S/C19H17ClFN3O5S/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28)/t13-,14+,17-/m1/s1 CH$LINK: CAS 5250-39-5 CH$LINK: INCHIKEY UIOFUWFRIANQPC-JKIFEVAISA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935643.txt b/BAFG/MSBNK-BAFG-CSL26052935643.txt index 05c279b66bd..d895b017f4a 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935643.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935643.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=C(C(=NO1)C2=C(C=CC=C2Cl)F)C(=O)N[C@H]3[C@@H]4N(C3=O)[C@H](C(S4)(C CH$IUPAC: InChI=1S/C19H17ClFN3O5S/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28)/t13-,14+,17-/m1/s1 CH$LINK: CAS 5250-39-5 CH$LINK: INCHIKEY UIOFUWFRIANQPC-JKIFEVAISA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935644.txt b/BAFG/MSBNK-BAFG-CSL26052935644.txt index 495413f82b9..f9ec561bb5d 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935644.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935644.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=C(C(=NO1)C2=C(C=CC=C2Cl)F)C(=O)N[C@H]3[C@@H]4N(C3=O)[C@H](C(S4)(C CH$IUPAC: InChI=1S/C19H17ClFN3O5S/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28)/t13-,14+,17-/m1/s1 CH$LINK: CAS 5250-39-5 CH$LINK: INCHIKEY UIOFUWFRIANQPC-JKIFEVAISA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935645.txt b/BAFG/MSBNK-BAFG-CSL26052935645.txt index 7853f6f734f..719ee37637f 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935645.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935645.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=C(C(=NO1)C2=C(C=CC=C2Cl)F)C(=O)N[C@H]3[C@@H]4N(C3=O)[C@H](C(S4)(C CH$IUPAC: InChI=1S/C19H17ClFN3O5S/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28)/t13-,14+,17-/m1/s1 CH$LINK: CAS 5250-39-5 CH$LINK: INCHIKEY UIOFUWFRIANQPC-JKIFEVAISA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935646.txt b/BAFG/MSBNK-BAFG-CSL26052935646.txt index c2d8f723b81..5629740472d 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935646.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935646.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=C(C(=NO1)C2=C(C=CC=C2Cl)F)C(=O)N[C@H]3[C@@H]4N(C3=O)[C@H](C(S4)(C CH$IUPAC: InChI=1S/C19H17ClFN3O5S/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28)/t13-,14+,17-/m1/s1 CH$LINK: CAS 5250-39-5 CH$LINK: INCHIKEY UIOFUWFRIANQPC-JKIFEVAISA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935647.txt b/BAFG/MSBNK-BAFG-CSL26052935647.txt index a1535313a5b..0a28c957305 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935647.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935647.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=C(C(=NO1)C2=C(C=CC=C2Cl)F)C(=O)N[C@H]3[C@@H]4N(C3=O)[C@H](C(S4)(C CH$IUPAC: InChI=1S/C19H17ClFN3O5S/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28)/t13-,14+,17-/m1/s1 CH$LINK: CAS 5250-39-5 CH$LINK: INCHIKEY UIOFUWFRIANQPC-JKIFEVAISA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935648.txt b/BAFG/MSBNK-BAFG-CSL26052935648.txt index 7823dc8ea80..d4f899f67aa 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935648.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935648.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=C(C(=NO1)C2=C(C=CC=C2Cl)F)C(=O)N[C@H]3[C@@H]4N(C3=O)[C@H](C(S4)(C CH$IUPAC: InChI=1S/C19H17ClFN3O5S/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28)/t13-,14+,17-/m1/s1 CH$LINK: CAS 5250-39-5 CH$LINK: INCHIKEY UIOFUWFRIANQPC-JKIFEVAISA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935649.txt b/BAFG/MSBNK-BAFG-CSL26052935649.txt index 761395b86ed..48351872ed8 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935649.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935649.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=C(C(=NO1)C2=C(C=CC=C2Cl)F)C(=O)N[C@H]3[C@@H]4N(C3=O)[C@H](C(S4)(C CH$IUPAC: InChI=1S/C19H17ClFN3O5S/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28)/t13-,14+,17-/m1/s1 CH$LINK: CAS 5250-39-5 CH$LINK: INCHIKEY UIOFUWFRIANQPC-JKIFEVAISA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935650.txt b/BAFG/MSBNK-BAFG-CSL26052935650.txt index 50b80efb3f5..3b48a754492 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935650.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935650.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=C(C(=NO1)C2=C(C=CC=C2Cl)F)C(=O)N[C@H]3[C@@H]4N(C3=O)[C@H](C(S4)(C CH$IUPAC: InChI=1S/C19H17ClFN3O5S/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28)/t13-,14+,17-/m1/s1 CH$LINK: CAS 5250-39-5 CH$LINK: INCHIKEY UIOFUWFRIANQPC-JKIFEVAISA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935651.txt b/BAFG/MSBNK-BAFG-CSL26052935651.txt index ffc758b81ce..ebec495d954 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935651.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935651.txt @@ -14,6 +14,7 @@ CH$SMILES: C[C@H]1[C@H](O1)P(=O)(O)O CH$IUPAC: InChI=1S/C3H7O4P/c1-2-3(7-2)8(4,5)6/h2-3H,1H3,(H2,4,5,6)/t2-,3+/m0/s1 CH$LINK: CAS 23155-02-4 CH$LINK: INCHIKEY YMDXZJFXQJVXBF-STHAYSLISA-N +CH$LINK: ChemOnt CHEMONTID:0001302; Organic compounds; Organic acids and derivatives; Organic phosphonic acids and derivatives; Organic phosphonic acids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935652.txt b/BAFG/MSBNK-BAFG-CSL26052935652.txt index bb62b2c5c1f..42aa1bd74dd 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935652.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935652.txt @@ -14,6 +14,7 @@ CH$SMILES: C[C@H]1[C@H](O1)P(=O)(O)O CH$IUPAC: InChI=1S/C3H7O4P/c1-2-3(7-2)8(4,5)6/h2-3H,1H3,(H2,4,5,6)/t2-,3+/m0/s1 CH$LINK: CAS 23155-02-4 CH$LINK: INCHIKEY YMDXZJFXQJVXBF-STHAYSLISA-N +CH$LINK: ChemOnt CHEMONTID:0001302; Organic compounds; Organic acids and derivatives; Organic phosphonic acids and derivatives; Organic phosphonic acids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935653.txt b/BAFG/MSBNK-BAFG-CSL26052935653.txt index 02a8e79d231..68a026e4329 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935653.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935653.txt @@ -14,6 +14,7 @@ CH$SMILES: C[C@H]1[C@H](O1)P(=O)(O)O CH$IUPAC: InChI=1S/C3H7O4P/c1-2-3(7-2)8(4,5)6/h2-3H,1H3,(H2,4,5,6)/t2-,3+/m0/s1 CH$LINK: CAS 23155-02-4 CH$LINK: INCHIKEY YMDXZJFXQJVXBF-STHAYSLISA-N +CH$LINK: ChemOnt CHEMONTID:0001302; Organic compounds; Organic acids and derivatives; Organic phosphonic acids and derivatives; Organic phosphonic acids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935654.txt b/BAFG/MSBNK-BAFG-CSL26052935654.txt index 00d0f8c9dc3..a4b70fe5992 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935654.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935654.txt @@ -14,6 +14,7 @@ CH$SMILES: C[C@H]1[C@H](O1)P(=O)(O)O CH$IUPAC: InChI=1S/C3H7O4P/c1-2-3(7-2)8(4,5)6/h2-3H,1H3,(H2,4,5,6)/t2-,3+/m0/s1 CH$LINK: CAS 23155-02-4 CH$LINK: INCHIKEY YMDXZJFXQJVXBF-STHAYSLISA-N +CH$LINK: ChemOnt CHEMONTID:0001302; Organic compounds; Organic acids and derivatives; Organic phosphonic acids and derivatives; Organic phosphonic acids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935655.txt b/BAFG/MSBNK-BAFG-CSL26052935655.txt index 69d1f4e9914..64687411962 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935655.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935655.txt @@ -14,6 +14,7 @@ CH$SMILES: C[C@H]1[C@H](O1)P(=O)(O)O CH$IUPAC: InChI=1S/C3H7O4P/c1-2-3(7-2)8(4,5)6/h2-3H,1H3,(H2,4,5,6)/t2-,3+/m0/s1 CH$LINK: CAS 23155-02-4 CH$LINK: INCHIKEY YMDXZJFXQJVXBF-STHAYSLISA-N +CH$LINK: ChemOnt CHEMONTID:0001302; Organic compounds; Organic acids and derivatives; Organic phosphonic acids and derivatives; Organic phosphonic acids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935656.txt b/BAFG/MSBNK-BAFG-CSL26052935656.txt index a1963a3c4e1..083f09b8495 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935656.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935656.txt @@ -14,6 +14,7 @@ CH$SMILES: C[C@H]1[C@H](O1)P(=O)(O)O CH$IUPAC: InChI=1S/C3H7O4P/c1-2-3(7-2)8(4,5)6/h2-3H,1H3,(H2,4,5,6)/t2-,3+/m0/s1 CH$LINK: CAS 23155-02-4 CH$LINK: INCHIKEY YMDXZJFXQJVXBF-STHAYSLISA-N +CH$LINK: ChemOnt CHEMONTID:0001302; Organic compounds; Organic acids and derivatives; Organic phosphonic acids and derivatives; Organic phosphonic acids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935657.txt b/BAFG/MSBNK-BAFG-CSL26052935657.txt index de2caa650ac..2d0104f9ce5 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935657.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935657.txt @@ -14,6 +14,7 @@ CH$SMILES: C[C@H]1[C@H](O1)P(=O)(O)O CH$IUPAC: InChI=1S/C3H7O4P/c1-2-3(7-2)8(4,5)6/h2-3H,1H3,(H2,4,5,6)/t2-,3+/m0/s1 CH$LINK: CAS 23155-02-4 CH$LINK: INCHIKEY YMDXZJFXQJVXBF-STHAYSLISA-N +CH$LINK: ChemOnt CHEMONTID:0001302; Organic compounds; Organic acids and derivatives; Organic phosphonic acids and derivatives; Organic phosphonic acids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935658.txt b/BAFG/MSBNK-BAFG-CSL26052935658.txt index 1fc6148dc86..d5578c6dd1a 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935658.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935658.txt @@ -14,6 +14,7 @@ CH$SMILES: C[C@H]1[C@H](O1)P(=O)(O)O CH$IUPAC: InChI=1S/C3H7O4P/c1-2-3(7-2)8(4,5)6/h2-3H,1H3,(H2,4,5,6)/t2-,3+/m0/s1 CH$LINK: CAS 23155-02-4 CH$LINK: INCHIKEY YMDXZJFXQJVXBF-STHAYSLISA-N +CH$LINK: ChemOnt CHEMONTID:0001302; Organic compounds; Organic acids and derivatives; Organic phosphonic acids and derivatives; Organic phosphonic acids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935659.txt b/BAFG/MSBNK-BAFG-CSL26052935659.txt index 4c740eb5395..7da59384f88 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935659.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935659.txt @@ -14,6 +14,7 @@ CH$SMILES: C[C@H]1[C@H](O1)P(=O)(O)O CH$IUPAC: InChI=1S/C3H7O4P/c1-2-3(7-2)8(4,5)6/h2-3H,1H3,(H2,4,5,6)/t2-,3+/m0/s1 CH$LINK: CAS 23155-02-4 CH$LINK: INCHIKEY YMDXZJFXQJVXBF-STHAYSLISA-N +CH$LINK: ChemOnt CHEMONTID:0001302; Organic compounds; Organic acids and derivatives; Organic phosphonic acids and derivatives; Organic phosphonic acids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935660.txt b/BAFG/MSBNK-BAFG-CSL26052935660.txt index b40b5181ebd..33b19bf4830 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935660.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935660.txt @@ -14,6 +14,7 @@ CH$SMILES: C[C@H]1[C@H](O1)P(=O)(O)O CH$IUPAC: InChI=1S/C3H7O4P/c1-2-3(7-2)8(4,5)6/h2-3H,1H3,(H2,4,5,6)/t2-,3+/m0/s1 CH$LINK: CAS 23155-02-4 CH$LINK: INCHIKEY YMDXZJFXQJVXBF-STHAYSLISA-N +CH$LINK: ChemOnt CHEMONTID:0001302; Organic compounds; Organic acids and derivatives; Organic phosphonic acids and derivatives; Organic phosphonic acids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935661.txt b/BAFG/MSBNK-BAFG-CSL26052935661.txt index f6a7c7389a9..67cd0cbf62a 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935661.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935661.txt @@ -14,6 +14,7 @@ CH$SMILES: C[C@H]1[C@H](O1)P(=O)(O)O CH$IUPAC: InChI=1S/C3H7O4P/c1-2-3(7-2)8(4,5)6/h2-3H,1H3,(H2,4,5,6)/t2-,3+/m0/s1 CH$LINK: CAS 23155-02-4 CH$LINK: INCHIKEY YMDXZJFXQJVXBF-STHAYSLISA-N +CH$LINK: ChemOnt CHEMONTID:0001302; Organic compounds; Organic acids and derivatives; Organic phosphonic acids and derivatives; Organic phosphonic acids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935662.txt b/BAFG/MSBNK-BAFG-CSL26052935662.txt index 626fb99ef25..56fb6d689e1 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935662.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935662.txt @@ -14,6 +14,7 @@ CH$SMILES: C[C@H]1[C@H](O1)P(=O)(O)O CH$IUPAC: InChI=1S/C3H7O4P/c1-2-3(7-2)8(4,5)6/h2-3H,1H3,(H2,4,5,6)/t2-,3+/m0/s1 CH$LINK: CAS 23155-02-4 CH$LINK: INCHIKEY YMDXZJFXQJVXBF-STHAYSLISA-N +CH$LINK: ChemOnt CHEMONTID:0001302; Organic compounds; Organic acids and derivatives; Organic phosphonic acids and derivatives; Organic phosphonic acids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935663.txt b/BAFG/MSBNK-BAFG-CSL26052935663.txt index 8295c97d1b4..5a9f6991552 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935663.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935663.txt @@ -14,6 +14,7 @@ CH$SMILES: C[C@H]1[C@H](O1)P(=O)(O)O CH$IUPAC: InChI=1S/C3H7O4P/c1-2-3(7-2)8(4,5)6/h2-3H,1H3,(H2,4,5,6)/t2-,3+/m0/s1 CH$LINK: CAS 23155-02-4 CH$LINK: INCHIKEY YMDXZJFXQJVXBF-STHAYSLISA-N +CH$LINK: ChemOnt CHEMONTID:0001302; Organic compounds; Organic acids and derivatives; Organic phosphonic acids and derivatives; Organic phosphonic acids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935664.txt b/BAFG/MSBNK-BAFG-CSL26052935664.txt index 8a46c1a0d62..cec86239267 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935664.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935664.txt @@ -14,6 +14,7 @@ CH$SMILES: C[C@H]1[C@H](O1)P(=O)(O)O CH$IUPAC: InChI=1S/C3H7O4P/c1-2-3(7-2)8(4,5)6/h2-3H,1H3,(H2,4,5,6)/t2-,3+/m0/s1 CH$LINK: CAS 23155-02-4 CH$LINK: INCHIKEY YMDXZJFXQJVXBF-STHAYSLISA-N +CH$LINK: ChemOnt CHEMONTID:0001302; Organic compounds; Organic acids and derivatives; Organic phosphonic acids and derivatives; Organic phosphonic acids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935665.txt b/BAFG/MSBNK-BAFG-CSL26052935665.txt index 87067c3d0d2..6c1bb6c9e50 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935665.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935665.txt @@ -14,6 +14,7 @@ CH$SMILES: C[C@H]1[C@H](O1)P(=O)(O)O CH$IUPAC: InChI=1S/C3H7O4P/c1-2-3(7-2)8(4,5)6/h2-3H,1H3,(H2,4,5,6)/t2-,3+/m0/s1 CH$LINK: CAS 23155-02-4 CH$LINK: INCHIKEY YMDXZJFXQJVXBF-STHAYSLISA-N +CH$LINK: ChemOnt CHEMONTID:0001302; Organic compounds; Organic acids and derivatives; Organic phosphonic acids and derivatives; Organic phosphonic acids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935666.txt b/BAFG/MSBNK-BAFG-CSL26052935666.txt index ee95e01f364..6a3c51f9eb3 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935666.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935666.txt @@ -14,6 +14,7 @@ CH$SMILES: C[C@H]1[C@H](O1)P(=O)(O)O CH$IUPAC: InChI=1S/C3H7O4P/c1-2-3(7-2)8(4,5)6/h2-3H,1H3,(H2,4,5,6)/t2-,3+/m0/s1 CH$LINK: CAS 23155-02-4 CH$LINK: INCHIKEY YMDXZJFXQJVXBF-STHAYSLISA-N +CH$LINK: ChemOnt CHEMONTID:0001302; Organic compounds; Organic acids and derivatives; Organic phosphonic acids and derivatives; Organic phosphonic acids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935667.txt b/BAFG/MSBNK-BAFG-CSL26052935667.txt index b45a9e898f3..e03378710c9 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935667.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935667.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CN=CC=C1C(=O)NN CH$IUPAC: InChI=1S/C6H7N3O/c7-9-6(10)5-1-3-8-4-2-5/h1-4H,7H2,(H,9,10) CH$LINK: CAS 54-85-3 CH$LINK: INCHIKEY QRXWMOHMRWLFEY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001322; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridinecarboxylic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935668.txt b/BAFG/MSBNK-BAFG-CSL26052935668.txt index 25a4e1c0221..89181d91d03 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935668.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935668.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CN=CC=C1C(=O)NN CH$IUPAC: InChI=1S/C6H7N3O/c7-9-6(10)5-1-3-8-4-2-5/h1-4H,7H2,(H,9,10) CH$LINK: CAS 54-85-3 CH$LINK: INCHIKEY QRXWMOHMRWLFEY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001322; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridinecarboxylic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935669.txt b/BAFG/MSBNK-BAFG-CSL26052935669.txt index be32bad9bf2..ea650bb98f4 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935669.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935669.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CN=CC=C1C(=O)NN CH$IUPAC: InChI=1S/C6H7N3O/c7-9-6(10)5-1-3-8-4-2-5/h1-4H,7H2,(H,9,10) CH$LINK: CAS 54-85-3 CH$LINK: INCHIKEY QRXWMOHMRWLFEY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001322; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridinecarboxylic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935670.txt b/BAFG/MSBNK-BAFG-CSL26052935670.txt index 00e9baab846..29ce6c2725e 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935670.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935670.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CN=CC=C1C(=O)NN CH$IUPAC: InChI=1S/C6H7N3O/c7-9-6(10)5-1-3-8-4-2-5/h1-4H,7H2,(H,9,10) CH$LINK: CAS 54-85-3 CH$LINK: INCHIKEY QRXWMOHMRWLFEY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001322; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridinecarboxylic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935671.txt b/BAFG/MSBNK-BAFG-CSL26052935671.txt index 9a893fa860f..15a1539d537 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935671.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935671.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CN=CC=C1C(=O)NN CH$IUPAC: InChI=1S/C6H7N3O/c7-9-6(10)5-1-3-8-4-2-5/h1-4H,7H2,(H,9,10) CH$LINK: CAS 54-85-3 CH$LINK: INCHIKEY QRXWMOHMRWLFEY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001322; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridinecarboxylic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935672.txt b/BAFG/MSBNK-BAFG-CSL26052935672.txt index 62ba04c6df1..529826e6308 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935672.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935672.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CN=CC=C1C(=O)NN CH$IUPAC: InChI=1S/C6H7N3O/c7-9-6(10)5-1-3-8-4-2-5/h1-4H,7H2,(H,9,10) CH$LINK: CAS 54-85-3 CH$LINK: INCHIKEY QRXWMOHMRWLFEY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001322; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridinecarboxylic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935673.txt b/BAFG/MSBNK-BAFG-CSL26052935673.txt index 08c42f9fe78..cff92671110 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935673.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935673.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CN=CC=C1C(=O)NN CH$IUPAC: InChI=1S/C6H7N3O/c7-9-6(10)5-1-3-8-4-2-5/h1-4H,7H2,(H,9,10) CH$LINK: CAS 54-85-3 CH$LINK: INCHIKEY QRXWMOHMRWLFEY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001322; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridinecarboxylic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935674.txt b/BAFG/MSBNK-BAFG-CSL26052935674.txt index 424aaaa71ba..3ce4150cf7a 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935674.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935674.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CN=CC=C1C(=O)NN CH$IUPAC: InChI=1S/C6H7N3O/c7-9-6(10)5-1-3-8-4-2-5/h1-4H,7H2,(H,9,10) CH$LINK: CAS 54-85-3 CH$LINK: INCHIKEY QRXWMOHMRWLFEY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001322; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridinecarboxylic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935675.txt b/BAFG/MSBNK-BAFG-CSL26052935675.txt index a8e18cbbb7e..dc3faf8ec74 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935675.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935675.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CN=CC=C1C(=O)NN CH$IUPAC: InChI=1S/C6H7N3O/c7-9-6(10)5-1-3-8-4-2-5/h1-4H,7H2,(H,9,10) CH$LINK: CAS 54-85-3 CH$LINK: INCHIKEY QRXWMOHMRWLFEY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001322; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridinecarboxylic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935676.txt b/BAFG/MSBNK-BAFG-CSL26052935676.txt index ffe925490e3..6317195224a 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935676.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935676.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CN=CC=C1C(=O)NN CH$IUPAC: InChI=1S/C6H7N3O/c7-9-6(10)5-1-3-8-4-2-5/h1-4H,7H2,(H,9,10) CH$LINK: CAS 54-85-3 CH$LINK: INCHIKEY QRXWMOHMRWLFEY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001322; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridinecarboxylic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935677.txt b/BAFG/MSBNK-BAFG-CSL26052935677.txt index 629bd80d374..84c4fea3479 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935677.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935677.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CN=CC=C1C(=O)NN CH$IUPAC: InChI=1S/C6H7N3O/c7-9-6(10)5-1-3-8-4-2-5/h1-4H,7H2,(H,9,10) CH$LINK: CAS 54-85-3 CH$LINK: INCHIKEY QRXWMOHMRWLFEY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001322; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridinecarboxylic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935678.txt b/BAFG/MSBNK-BAFG-CSL26052935678.txt index 59e003b35d2..f946cc49765 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935678.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935678.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CN=CC=C1C(=O)NN CH$IUPAC: InChI=1S/C6H7N3O/c7-9-6(10)5-1-3-8-4-2-5/h1-4H,7H2,(H,9,10) CH$LINK: CAS 54-85-3 CH$LINK: INCHIKEY QRXWMOHMRWLFEY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001322; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridinecarboxylic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935679.txt b/BAFG/MSBNK-BAFG-CSL26052935679.txt index 17a1408fa34..b766376cf62 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935679.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935679.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CN=CC=C1C(=O)NN CH$IUPAC: InChI=1S/C6H7N3O/c7-9-6(10)5-1-3-8-4-2-5/h1-4H,7H2,(H,9,10) CH$LINK: CAS 54-85-3 CH$LINK: INCHIKEY QRXWMOHMRWLFEY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001322; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridinecarboxylic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935680.txt b/BAFG/MSBNK-BAFG-CSL26052935680.txt index 26f944e093c..a3718f9bde1 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935680.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935680.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CN=CC=C1C(=O)NN CH$IUPAC: InChI=1S/C6H7N3O/c7-9-6(10)5-1-3-8-4-2-5/h1-4H,7H2,(H,9,10) CH$LINK: CAS 54-85-3 CH$LINK: INCHIKEY QRXWMOHMRWLFEY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001322; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridinecarboxylic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935681.txt b/BAFG/MSBNK-BAFG-CSL26052935681.txt index 414a124a62a..30a64b215c8 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935681.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935681.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CN=CC=C1C(=O)NN CH$IUPAC: InChI=1S/C6H7N3O/c7-9-6(10)5-1-3-8-4-2-5/h1-4H,7H2,(H,9,10) CH$LINK: CAS 54-85-3 CH$LINK: INCHIKEY QRXWMOHMRWLFEY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001322; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridinecarboxylic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935682.txt b/BAFG/MSBNK-BAFG-CSL26052935682.txt index 671ab27a650..42c0ce1e6ef 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935682.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935682.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CN=CC=C1C(=O)NN CH$IUPAC: InChI=1S/C6H7N3O/c7-9-6(10)5-1-3-8-4-2-5/h1-4H,7H2,(H,9,10) CH$LINK: CAS 54-85-3 CH$LINK: INCHIKEY QRXWMOHMRWLFEY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001322; Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyridinecarboxylic acids and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935683.txt b/BAFG/MSBNK-BAFG-CSL26052935683.txt index 240a1ed9904..479ceccc5fd 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935683.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935683.txt @@ -14,6 +14,7 @@ CH$SMILES: C[C@](CC1=CC(=C(C=C1)O)O)(C(=O)O)N CH$IUPAC: InChI=1S/C10H13NO4/c1-10(11,9(14)15)5-6-2-3-7(12)8(13)4-6/h2-4,12-13H,5,11H2,1H3,(H,14,15)/t10-/m0/s1 CH$LINK: CAS 555-30-6 CH$LINK: INCHIKEY CJCSPKMFHVPWAR-JTQLQIEISA-N +CH$LINK: ChemOnt CHEMONTID:0002551; Organic compounds; Phenylpropanoids and polyketides; Phenylpropanoic acids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935684.txt b/BAFG/MSBNK-BAFG-CSL26052935684.txt index e97c4037b2e..dd5ab00abd9 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935684.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935684.txt @@ -14,6 +14,7 @@ CH$SMILES: C[C@](CC1=CC(=C(C=C1)O)O)(C(=O)O)N CH$IUPAC: InChI=1S/C10H13NO4/c1-10(11,9(14)15)5-6-2-3-7(12)8(13)4-6/h2-4,12-13H,5,11H2,1H3,(H,14,15)/t10-/m0/s1 CH$LINK: CAS 555-30-6 CH$LINK: INCHIKEY CJCSPKMFHVPWAR-JTQLQIEISA-N +CH$LINK: ChemOnt CHEMONTID:0002551; Organic compounds; Phenylpropanoids and polyketides; Phenylpropanoic acids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935685.txt b/BAFG/MSBNK-BAFG-CSL26052935685.txt index 2a72e2864bf..45e1626cd64 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935685.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935685.txt @@ -14,6 +14,7 @@ CH$SMILES: C[C@](CC1=CC(=C(C=C1)O)O)(C(=O)O)N CH$IUPAC: InChI=1S/C10H13NO4/c1-10(11,9(14)15)5-6-2-3-7(12)8(13)4-6/h2-4,12-13H,5,11H2,1H3,(H,14,15)/t10-/m0/s1 CH$LINK: CAS 555-30-6 CH$LINK: INCHIKEY CJCSPKMFHVPWAR-JTQLQIEISA-N +CH$LINK: ChemOnt CHEMONTID:0002551; Organic compounds; Phenylpropanoids and polyketides; Phenylpropanoic acids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935686.txt b/BAFG/MSBNK-BAFG-CSL26052935686.txt index 587f1db12ab..39e25c0634b 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935686.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935686.txt @@ -14,6 +14,7 @@ CH$SMILES: C[C@](CC1=CC(=C(C=C1)O)O)(C(=O)O)N CH$IUPAC: InChI=1S/C10H13NO4/c1-10(11,9(14)15)5-6-2-3-7(12)8(13)4-6/h2-4,12-13H,5,11H2,1H3,(H,14,15)/t10-/m0/s1 CH$LINK: CAS 555-30-6 CH$LINK: INCHIKEY CJCSPKMFHVPWAR-JTQLQIEISA-N +CH$LINK: ChemOnt CHEMONTID:0002551; Organic compounds; Phenylpropanoids and polyketides; Phenylpropanoic acids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935687.txt b/BAFG/MSBNK-BAFG-CSL26052935687.txt index e303cc329b1..8ee6a79ba71 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935687.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935687.txt @@ -14,6 +14,7 @@ CH$SMILES: C[C@](CC1=CC(=C(C=C1)O)O)(C(=O)O)N CH$IUPAC: InChI=1S/C10H13NO4/c1-10(11,9(14)15)5-6-2-3-7(12)8(13)4-6/h2-4,12-13H,5,11H2,1H3,(H,14,15)/t10-/m0/s1 CH$LINK: CAS 555-30-6 CH$LINK: INCHIKEY CJCSPKMFHVPWAR-JTQLQIEISA-N +CH$LINK: ChemOnt CHEMONTID:0002551; Organic compounds; Phenylpropanoids and polyketides; Phenylpropanoic acids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935688.txt b/BAFG/MSBNK-BAFG-CSL26052935688.txt index 9e743171e6e..139f46ae737 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935688.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935688.txt @@ -14,6 +14,7 @@ CH$SMILES: C[C@](CC1=CC(=C(C=C1)O)O)(C(=O)O)N CH$IUPAC: InChI=1S/C10H13NO4/c1-10(11,9(14)15)5-6-2-3-7(12)8(13)4-6/h2-4,12-13H,5,11H2,1H3,(H,14,15)/t10-/m0/s1 CH$LINK: CAS 555-30-6 CH$LINK: INCHIKEY CJCSPKMFHVPWAR-JTQLQIEISA-N +CH$LINK: ChemOnt CHEMONTID:0002551; Organic compounds; Phenylpropanoids and polyketides; Phenylpropanoic acids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935689.txt b/BAFG/MSBNK-BAFG-CSL26052935689.txt index 2472c5dd3b5..793bdaa248d 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935689.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935689.txt @@ -14,6 +14,7 @@ CH$SMILES: C[C@](CC1=CC(=C(C=C1)O)O)(C(=O)O)N CH$IUPAC: InChI=1S/C10H13NO4/c1-10(11,9(14)15)5-6-2-3-7(12)8(13)4-6/h2-4,12-13H,5,11H2,1H3,(H,14,15)/t10-/m0/s1 CH$LINK: CAS 555-30-6 CH$LINK: INCHIKEY CJCSPKMFHVPWAR-JTQLQIEISA-N +CH$LINK: ChemOnt CHEMONTID:0002551; Organic compounds; Phenylpropanoids and polyketides; Phenylpropanoic acids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935690.txt b/BAFG/MSBNK-BAFG-CSL26052935690.txt index 3cccdc86e89..be6f3301bed 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935690.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935690.txt @@ -14,6 +14,7 @@ CH$SMILES: C[C@](CC1=CC(=C(C=C1)O)O)(C(=O)O)N CH$IUPAC: InChI=1S/C10H13NO4/c1-10(11,9(14)15)5-6-2-3-7(12)8(13)4-6/h2-4,12-13H,5,11H2,1H3,(H,14,15)/t10-/m0/s1 CH$LINK: CAS 555-30-6 CH$LINK: INCHIKEY CJCSPKMFHVPWAR-JTQLQIEISA-N +CH$LINK: ChemOnt CHEMONTID:0002551; Organic compounds; Phenylpropanoids and polyketides; Phenylpropanoic acids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935691.txt b/BAFG/MSBNK-BAFG-CSL26052935691.txt index b88f856528c..62e2683b6ca 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935691.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935691.txt @@ -14,6 +14,7 @@ CH$SMILES: C[C@](CC1=CC(=C(C=C1)O)O)(C(=O)O)N CH$IUPAC: InChI=1S/C10H13NO4/c1-10(11,9(14)15)5-6-2-3-7(12)8(13)4-6/h2-4,12-13H,5,11H2,1H3,(H,14,15)/t10-/m0/s1 CH$LINK: CAS 555-30-6 CH$LINK: INCHIKEY CJCSPKMFHVPWAR-JTQLQIEISA-N +CH$LINK: ChemOnt CHEMONTID:0002551; Organic compounds; Phenylpropanoids and polyketides; Phenylpropanoic acids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935692.txt b/BAFG/MSBNK-BAFG-CSL26052935692.txt index c59d87dbdb2..1578b9155fa 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935692.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935692.txt @@ -14,6 +14,7 @@ CH$SMILES: C[C@](CC1=CC(=C(C=C1)O)O)(C(=O)O)N CH$IUPAC: InChI=1S/C10H13NO4/c1-10(11,9(14)15)5-6-2-3-7(12)8(13)4-6/h2-4,12-13H,5,11H2,1H3,(H,14,15)/t10-/m0/s1 CH$LINK: CAS 555-30-6 CH$LINK: INCHIKEY CJCSPKMFHVPWAR-JTQLQIEISA-N +CH$LINK: ChemOnt CHEMONTID:0002551; Organic compounds; Phenylpropanoids and polyketides; Phenylpropanoic acids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935693.txt b/BAFG/MSBNK-BAFG-CSL26052935693.txt index 5396f56c8e4..149de09faca 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935693.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935693.txt @@ -14,6 +14,7 @@ CH$SMILES: C[C@](CC1=CC(=C(C=C1)O)O)(C(=O)O)N CH$IUPAC: InChI=1S/C10H13NO4/c1-10(11,9(14)15)5-6-2-3-7(12)8(13)4-6/h2-4,12-13H,5,11H2,1H3,(H,14,15)/t10-/m0/s1 CH$LINK: CAS 555-30-6 CH$LINK: INCHIKEY CJCSPKMFHVPWAR-JTQLQIEISA-N +CH$LINK: ChemOnt CHEMONTID:0002551; Organic compounds; Phenylpropanoids and polyketides; Phenylpropanoic acids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935694.txt b/BAFG/MSBNK-BAFG-CSL26052935694.txt index df146719066..21d16a089e2 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935694.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935694.txt @@ -14,6 +14,7 @@ CH$SMILES: C[C@](CC1=CC(=C(C=C1)O)O)(C(=O)O)N CH$IUPAC: InChI=1S/C10H13NO4/c1-10(11,9(14)15)5-6-2-3-7(12)8(13)4-6/h2-4,12-13H,5,11H2,1H3,(H,14,15)/t10-/m0/s1 CH$LINK: CAS 555-30-6 CH$LINK: INCHIKEY CJCSPKMFHVPWAR-JTQLQIEISA-N +CH$LINK: ChemOnt CHEMONTID:0002551; Organic compounds; Phenylpropanoids and polyketides; Phenylpropanoic acids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935695.txt b/BAFG/MSBNK-BAFG-CSL26052935695.txt index cdb0592b4bb..40dabd176d2 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935695.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935695.txt @@ -14,6 +14,7 @@ CH$SMILES: C[C@](CC1=CC(=C(C=C1)O)O)(C(=O)O)N CH$IUPAC: InChI=1S/C10H13NO4/c1-10(11,9(14)15)5-6-2-3-7(12)8(13)4-6/h2-4,12-13H,5,11H2,1H3,(H,14,15)/t10-/m0/s1 CH$LINK: CAS 555-30-6 CH$LINK: INCHIKEY CJCSPKMFHVPWAR-JTQLQIEISA-N +CH$LINK: ChemOnt CHEMONTID:0002551; Organic compounds; Phenylpropanoids and polyketides; Phenylpropanoic acids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935696.txt b/BAFG/MSBNK-BAFG-CSL26052935696.txt index f8bfcdf5629..4f7a05d8344 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935696.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935696.txt @@ -14,6 +14,7 @@ CH$SMILES: C[C@](CC1=CC(=C(C=C1)O)O)(C(=O)O)N CH$IUPAC: InChI=1S/C10H13NO4/c1-10(11,9(14)15)5-6-2-3-7(12)8(13)4-6/h2-4,12-13H,5,11H2,1H3,(H,14,15)/t10-/m0/s1 CH$LINK: CAS 555-30-6 CH$LINK: INCHIKEY CJCSPKMFHVPWAR-JTQLQIEISA-N +CH$LINK: ChemOnt CHEMONTID:0002551; Organic compounds; Phenylpropanoids and polyketides; Phenylpropanoic acids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935697.txt b/BAFG/MSBNK-BAFG-CSL26052935697.txt index 5766fccfcce..d90477898d1 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935697.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935697.txt @@ -14,6 +14,7 @@ CH$SMILES: C[C@](CC1=CC(=C(C=C1)O)O)(C(=O)O)N CH$IUPAC: InChI=1S/C10H13NO4/c1-10(11,9(14)15)5-6-2-3-7(12)8(13)4-6/h2-4,12-13H,5,11H2,1H3,(H,14,15)/t10-/m0/s1 CH$LINK: CAS 555-30-6 CH$LINK: INCHIKEY CJCSPKMFHVPWAR-JTQLQIEISA-N +CH$LINK: ChemOnt CHEMONTID:0002551; Organic compounds; Phenylpropanoids and polyketides; Phenylpropanoic acids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935698.txt b/BAFG/MSBNK-BAFG-CSL26052935698.txt index 9f66bea7bc6..de8f8687f37 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935698.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935698.txt @@ -14,6 +14,7 @@ CH$SMILES: C[C@](CC1=CC(=C(C=C1)O)O)(C(=O)O)N CH$IUPAC: InChI=1S/C10H13NO4/c1-10(11,9(14)15)5-6-2-3-7(12)8(13)4-6/h2-4,12-13H,5,11H2,1H3,(H,14,15)/t10-/m0/s1 CH$LINK: CAS 555-30-6 CH$LINK: INCHIKEY CJCSPKMFHVPWAR-JTQLQIEISA-N +CH$LINK: ChemOnt CHEMONTID:0002551; Organic compounds; Phenylpropanoids and polyketides; Phenylpropanoic acids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935699.txt b/BAFG/MSBNK-BAFG-CSL26052935699.txt index fba173f1611..f69d70edd63 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935699.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935699.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=C2COC(=O)C2=C(C(=C1OC)C/C=C(\C)/CCC(=O)OCCN3CCOCC3)O CH$IUPAC: InChI=1S/C23H31NO7/c1-15(5-7-19(25)30-13-10-24-8-11-29-12-9-24)4-6-17-21(26)20-18(14-31-23(20)27)16(2)22(17)28-3/h4,26H,5-14H2,1-3H3/b15-4+ CH$LINK: CAS 128794-94-5 CH$LINK: INCHIKEY RTGDFNSFWBGLEC-SYZQJQIISA-N +CH$LINK: ChemOnt CHEMONTID:0003409; Organic compounds; Organoheterocyclic compounds; Isocoumarans; Isobenzofuranones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935700.txt b/BAFG/MSBNK-BAFG-CSL26052935700.txt index 29552233adf..e8f138965cc 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935700.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935700.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=C2COC(=O)C2=C(C(=C1OC)C/C=C(\C)/CCC(=O)OCCN3CCOCC3)O CH$IUPAC: InChI=1S/C23H31NO7/c1-15(5-7-19(25)30-13-10-24-8-11-29-12-9-24)4-6-17-21(26)20-18(14-31-23(20)27)16(2)22(17)28-3/h4,26H,5-14H2,1-3H3/b15-4+ CH$LINK: CAS 128794-94-5 CH$LINK: INCHIKEY RTGDFNSFWBGLEC-SYZQJQIISA-N +CH$LINK: ChemOnt CHEMONTID:0003409; Organic compounds; Organoheterocyclic compounds; Isocoumarans; Isobenzofuranones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935701.txt b/BAFG/MSBNK-BAFG-CSL26052935701.txt index ab7222c257f..510568c7190 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935701.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935701.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=C2COC(=O)C2=C(C(=C1OC)C/C=C(\C)/CCC(=O)OCCN3CCOCC3)O CH$IUPAC: InChI=1S/C23H31NO7/c1-15(5-7-19(25)30-13-10-24-8-11-29-12-9-24)4-6-17-21(26)20-18(14-31-23(20)27)16(2)22(17)28-3/h4,26H,5-14H2,1-3H3/b15-4+ CH$LINK: CAS 128794-94-5 CH$LINK: INCHIKEY RTGDFNSFWBGLEC-SYZQJQIISA-N +CH$LINK: ChemOnt CHEMONTID:0003409; Organic compounds; Organoheterocyclic compounds; Isocoumarans; Isobenzofuranones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935702.txt b/BAFG/MSBNK-BAFG-CSL26052935702.txt index e1d6909120b..5691d16a8a6 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935702.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935702.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=C2COC(=O)C2=C(C(=C1OC)C/C=C(\C)/CCC(=O)OCCN3CCOCC3)O CH$IUPAC: InChI=1S/C23H31NO7/c1-15(5-7-19(25)30-13-10-24-8-11-29-12-9-24)4-6-17-21(26)20-18(14-31-23(20)27)16(2)22(17)28-3/h4,26H,5-14H2,1-3H3/b15-4+ CH$LINK: CAS 128794-94-5 CH$LINK: INCHIKEY RTGDFNSFWBGLEC-SYZQJQIISA-N +CH$LINK: ChemOnt CHEMONTID:0003409; Organic compounds; Organoheterocyclic compounds; Isocoumarans; Isobenzofuranones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935703.txt b/BAFG/MSBNK-BAFG-CSL26052935703.txt index 08fcc800797..0228995d788 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935703.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935703.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=C2COC(=O)C2=C(C(=C1OC)C/C=C(\C)/CCC(=O)OCCN3CCOCC3)O CH$IUPAC: InChI=1S/C23H31NO7/c1-15(5-7-19(25)30-13-10-24-8-11-29-12-9-24)4-6-17-21(26)20-18(14-31-23(20)27)16(2)22(17)28-3/h4,26H,5-14H2,1-3H3/b15-4+ CH$LINK: CAS 128794-94-5 CH$LINK: INCHIKEY RTGDFNSFWBGLEC-SYZQJQIISA-N +CH$LINK: ChemOnt CHEMONTID:0003409; Organic compounds; Organoheterocyclic compounds; Isocoumarans; Isobenzofuranones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935704.txt b/BAFG/MSBNK-BAFG-CSL26052935704.txt index 2f10a2dcbcb..03f9b213104 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935704.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935704.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=C2COC(=O)C2=C(C(=C1OC)C/C=C(\C)/CCC(=O)OCCN3CCOCC3)O CH$IUPAC: InChI=1S/C23H31NO7/c1-15(5-7-19(25)30-13-10-24-8-11-29-12-9-24)4-6-17-21(26)20-18(14-31-23(20)27)16(2)22(17)28-3/h4,26H,5-14H2,1-3H3/b15-4+ CH$LINK: CAS 128794-94-5 CH$LINK: INCHIKEY RTGDFNSFWBGLEC-SYZQJQIISA-N +CH$LINK: ChemOnt CHEMONTID:0003409; Organic compounds; Organoheterocyclic compounds; Isocoumarans; Isobenzofuranones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935705.txt b/BAFG/MSBNK-BAFG-CSL26052935705.txt index 18a44a06ebc..a7d56ed6a47 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935705.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935705.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=C2COC(=O)C2=C(C(=C1OC)C/C=C(\C)/CCC(=O)OCCN3CCOCC3)O CH$IUPAC: InChI=1S/C23H31NO7/c1-15(5-7-19(25)30-13-10-24-8-11-29-12-9-24)4-6-17-21(26)20-18(14-31-23(20)27)16(2)22(17)28-3/h4,26H,5-14H2,1-3H3/b15-4+ CH$LINK: CAS 128794-94-5 CH$LINK: INCHIKEY RTGDFNSFWBGLEC-SYZQJQIISA-N +CH$LINK: ChemOnt CHEMONTID:0003409; Organic compounds; Organoheterocyclic compounds; Isocoumarans; Isobenzofuranones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935706.txt b/BAFG/MSBNK-BAFG-CSL26052935706.txt index 8dbe3b8b858..3b5bda25496 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935706.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935706.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=C2COC(=O)C2=C(C(=C1OC)C/C=C(\C)/CCC(=O)OCCN3CCOCC3)O CH$IUPAC: InChI=1S/C23H31NO7/c1-15(5-7-19(25)30-13-10-24-8-11-29-12-9-24)4-6-17-21(26)20-18(14-31-23(20)27)16(2)22(17)28-3/h4,26H,5-14H2,1-3H3/b15-4+ CH$LINK: CAS 128794-94-5 CH$LINK: INCHIKEY RTGDFNSFWBGLEC-SYZQJQIISA-N +CH$LINK: ChemOnt CHEMONTID:0003409; Organic compounds; Organoheterocyclic compounds; Isocoumarans; Isobenzofuranones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935707.txt b/BAFG/MSBNK-BAFG-CSL26052935707.txt index e51c1de53c1..96690f16378 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935707.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935707.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=C2COC(=O)C2=C(C(=C1OC)C/C=C(\C)/CCC(=O)OCCN3CCOCC3)O CH$IUPAC: InChI=1S/C23H31NO7/c1-15(5-7-19(25)30-13-10-24-8-11-29-12-9-24)4-6-17-21(26)20-18(14-31-23(20)27)16(2)22(17)28-3/h4,26H,5-14H2,1-3H3/b15-4+ CH$LINK: CAS 128794-94-5 CH$LINK: INCHIKEY RTGDFNSFWBGLEC-SYZQJQIISA-N +CH$LINK: ChemOnt CHEMONTID:0003409; Organic compounds; Organoheterocyclic compounds; Isocoumarans; Isobenzofuranones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935708.txt b/BAFG/MSBNK-BAFG-CSL26052935708.txt index a84747c29bd..0dd077be7e3 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935708.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935708.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=C2COC(=O)C2=C(C(=C1OC)C/C=C(\C)/CCC(=O)OCCN3CCOCC3)O CH$IUPAC: InChI=1S/C23H31NO7/c1-15(5-7-19(25)30-13-10-24-8-11-29-12-9-24)4-6-17-21(26)20-18(14-31-23(20)27)16(2)22(17)28-3/h4,26H,5-14H2,1-3H3/b15-4+ CH$LINK: CAS 128794-94-5 CH$LINK: INCHIKEY RTGDFNSFWBGLEC-SYZQJQIISA-N +CH$LINK: ChemOnt CHEMONTID:0003409; Organic compounds; Organoheterocyclic compounds; Isocoumarans; Isobenzofuranones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935709.txt b/BAFG/MSBNK-BAFG-CSL26052935709.txt index e29e9825391..65c72193e4d 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935709.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935709.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=C2COC(=O)C2=C(C(=C1OC)C/C=C(\C)/CCC(=O)OCCN3CCOCC3)O CH$IUPAC: InChI=1S/C23H31NO7/c1-15(5-7-19(25)30-13-10-24-8-11-29-12-9-24)4-6-17-21(26)20-18(14-31-23(20)27)16(2)22(17)28-3/h4,26H,5-14H2,1-3H3/b15-4+ CH$LINK: CAS 128794-94-5 CH$LINK: INCHIKEY RTGDFNSFWBGLEC-SYZQJQIISA-N +CH$LINK: ChemOnt CHEMONTID:0003409; Organic compounds; Organoheterocyclic compounds; Isocoumarans; Isobenzofuranones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935710.txt b/BAFG/MSBNK-BAFG-CSL26052935710.txt index 0b90556b0f3..9d002348757 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935710.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935710.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=C2COC(=O)C2=C(C(=C1OC)C/C=C(\C)/CCC(=O)OCCN3CCOCC3)O CH$IUPAC: InChI=1S/C23H31NO7/c1-15(5-7-19(25)30-13-10-24-8-11-29-12-9-24)4-6-17-21(26)20-18(14-31-23(20)27)16(2)22(17)28-3/h4,26H,5-14H2,1-3H3/b15-4+ CH$LINK: CAS 128794-94-5 CH$LINK: INCHIKEY RTGDFNSFWBGLEC-SYZQJQIISA-N +CH$LINK: ChemOnt CHEMONTID:0003409; Organic compounds; Organoheterocyclic compounds; Isocoumarans; Isobenzofuranones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935711.txt b/BAFG/MSBNK-BAFG-CSL26052935711.txt index b1b7dc9c018..0cc95116ffb 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935711.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935711.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=C2COC(=O)C2=C(C(=C1OC)C/C=C(\C)/CCC(=O)OCCN3CCOCC3)O CH$IUPAC: InChI=1S/C23H31NO7/c1-15(5-7-19(25)30-13-10-24-8-11-29-12-9-24)4-6-17-21(26)20-18(14-31-23(20)27)16(2)22(17)28-3/h4,26H,5-14H2,1-3H3/b15-4+ CH$LINK: CAS 128794-94-5 CH$LINK: INCHIKEY RTGDFNSFWBGLEC-SYZQJQIISA-N +CH$LINK: ChemOnt CHEMONTID:0003409; Organic compounds; Organoheterocyclic compounds; Isocoumarans; Isobenzofuranones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935712.txt b/BAFG/MSBNK-BAFG-CSL26052935712.txt index 7da416d4eec..526beb60a58 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935712.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935712.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=C2COC(=O)C2=C(C(=C1OC)C/C=C(\C)/CCC(=O)OCCN3CCOCC3)O CH$IUPAC: InChI=1S/C23H31NO7/c1-15(5-7-19(25)30-13-10-24-8-11-29-12-9-24)4-6-17-21(26)20-18(14-31-23(20)27)16(2)22(17)28-3/h4,26H,5-14H2,1-3H3/b15-4+ CH$LINK: CAS 128794-94-5 CH$LINK: INCHIKEY RTGDFNSFWBGLEC-SYZQJQIISA-N +CH$LINK: ChemOnt CHEMONTID:0003409; Organic compounds; Organoheterocyclic compounds; Isocoumarans; Isobenzofuranones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935713.txt b/BAFG/MSBNK-BAFG-CSL26052935713.txt index 1b5baecf2f7..30a215b2f89 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935713.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935713.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=C2COC(=O)C2=C(C(=C1OC)C/C=C(\C)/CCC(=O)OCCN3CCOCC3)O CH$IUPAC: InChI=1S/C23H31NO7/c1-15(5-7-19(25)30-13-10-24-8-11-29-12-9-24)4-6-17-21(26)20-18(14-31-23(20)27)16(2)22(17)28-3/h4,26H,5-14H2,1-3H3/b15-4+ CH$LINK: CAS 128794-94-5 CH$LINK: INCHIKEY RTGDFNSFWBGLEC-SYZQJQIISA-N +CH$LINK: ChemOnt CHEMONTID:0003409; Organic compounds; Organoheterocyclic compounds; Isocoumarans; Isobenzofuranones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935714.txt b/BAFG/MSBNK-BAFG-CSL26052935714.txt index 0b7c07b2225..1502ca24d0e 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935714.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935714.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=C2COC(=O)C2=C(C(=C1OC)C/C=C(\C)/CCC(=O)OCCN3CCOCC3)O CH$IUPAC: InChI=1S/C23H31NO7/c1-15(5-7-19(25)30-13-10-24-8-11-29-12-9-24)4-6-17-21(26)20-18(14-31-23(20)27)16(2)22(17)28-3/h4,26H,5-14H2,1-3H3/b15-4+ CH$LINK: CAS 128794-94-5 CH$LINK: INCHIKEY RTGDFNSFWBGLEC-SYZQJQIISA-N +CH$LINK: ChemOnt CHEMONTID:0003409; Organic compounds; Organoheterocyclic compounds; Isocoumarans; Isobenzofuranones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935715.txt b/BAFG/MSBNK-BAFG-CSL26052935715.txt index f04e4c1a2a0..47b5578d899 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935715.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935715.txt @@ -14,6 +14,7 @@ CH$SMILES: CCN(CC)CCOC(=O)C(CC1CCCO1)CC2=CC=CC3=CC=CC=C32 CH$IUPAC: InChI=1S/C24H33NO3/c1-3-25(4-2)14-16-28-24(26)21(18-22-12-8-15-27-22)17-20-11-7-10-19-9-5-6-13-23(19)20/h5-7,9-11,13,21-22H,3-4,8,12,14-18H2,1-2H3 CH$LINK: CAS 31329-57-4 CH$LINK: INCHIKEY KBAFPSLPKGSANY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000023; Organic compounds; Benzenoids; Naphthalenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935716.txt b/BAFG/MSBNK-BAFG-CSL26052935716.txt index 7f439c5088c..d5908121573 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935716.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935716.txt @@ -14,6 +14,7 @@ CH$SMILES: CCN(CC)CCOC(=O)C(CC1CCCO1)CC2=CC=CC3=CC=CC=C32 CH$IUPAC: InChI=1S/C24H33NO3/c1-3-25(4-2)14-16-28-24(26)21(18-22-12-8-15-27-22)17-20-11-7-10-19-9-5-6-13-23(19)20/h5-7,9-11,13,21-22H,3-4,8,12,14-18H2,1-2H3 CH$LINK: CAS 31329-57-4 CH$LINK: INCHIKEY KBAFPSLPKGSANY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000023; Organic compounds; Benzenoids; Naphthalenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935717.txt b/BAFG/MSBNK-BAFG-CSL26052935717.txt index eaa038dd7aa..ece7f5f3698 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935717.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935717.txt @@ -14,6 +14,7 @@ CH$SMILES: CCN(CC)CCOC(=O)C(CC1CCCO1)CC2=CC=CC3=CC=CC=C32 CH$IUPAC: InChI=1S/C24H33NO3/c1-3-25(4-2)14-16-28-24(26)21(18-22-12-8-15-27-22)17-20-11-7-10-19-9-5-6-13-23(19)20/h5-7,9-11,13,21-22H,3-4,8,12,14-18H2,1-2H3 CH$LINK: CAS 31329-57-4 CH$LINK: INCHIKEY KBAFPSLPKGSANY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000023; Organic compounds; Benzenoids; Naphthalenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935718.txt b/BAFG/MSBNK-BAFG-CSL26052935718.txt index b45f5c33537..84ce7ada401 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935718.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935718.txt @@ -14,6 +14,7 @@ CH$SMILES: CCN(CC)CCOC(=O)C(CC1CCCO1)CC2=CC=CC3=CC=CC=C32 CH$IUPAC: InChI=1S/C24H33NO3/c1-3-25(4-2)14-16-28-24(26)21(18-22-12-8-15-27-22)17-20-11-7-10-19-9-5-6-13-23(19)20/h5-7,9-11,13,21-22H,3-4,8,12,14-18H2,1-2H3 CH$LINK: CAS 31329-57-4 CH$LINK: INCHIKEY KBAFPSLPKGSANY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000023; Organic compounds; Benzenoids; Naphthalenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935719.txt b/BAFG/MSBNK-BAFG-CSL26052935719.txt index e5416bd5015..85e74b0dd38 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935719.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935719.txt @@ -14,6 +14,7 @@ CH$SMILES: CCN(CC)CCOC(=O)C(CC1CCCO1)CC2=CC=CC3=CC=CC=C32 CH$IUPAC: InChI=1S/C24H33NO3/c1-3-25(4-2)14-16-28-24(26)21(18-22-12-8-15-27-22)17-20-11-7-10-19-9-5-6-13-23(19)20/h5-7,9-11,13,21-22H,3-4,8,12,14-18H2,1-2H3 CH$LINK: CAS 31329-57-4 CH$LINK: INCHIKEY KBAFPSLPKGSANY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000023; Organic compounds; Benzenoids; Naphthalenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935720.txt b/BAFG/MSBNK-BAFG-CSL26052935720.txt index bff4a978911..1e2e97e975f 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935720.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935720.txt @@ -14,6 +14,7 @@ CH$SMILES: CCN(CC)CCOC(=O)C(CC1CCCO1)CC2=CC=CC3=CC=CC=C32 CH$IUPAC: InChI=1S/C24H33NO3/c1-3-25(4-2)14-16-28-24(26)21(18-22-12-8-15-27-22)17-20-11-7-10-19-9-5-6-13-23(19)20/h5-7,9-11,13,21-22H,3-4,8,12,14-18H2,1-2H3 CH$LINK: CAS 31329-57-4 CH$LINK: INCHIKEY KBAFPSLPKGSANY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000023; Organic compounds; Benzenoids; Naphthalenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935721.txt b/BAFG/MSBNK-BAFG-CSL26052935721.txt index e69c9d82b35..8b80030d1f1 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935721.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935721.txt @@ -14,6 +14,7 @@ CH$SMILES: CCN(CC)CCOC(=O)C(CC1CCCO1)CC2=CC=CC3=CC=CC=C32 CH$IUPAC: InChI=1S/C24H33NO3/c1-3-25(4-2)14-16-28-24(26)21(18-22-12-8-15-27-22)17-20-11-7-10-19-9-5-6-13-23(19)20/h5-7,9-11,13,21-22H,3-4,8,12,14-18H2,1-2H3 CH$LINK: CAS 31329-57-4 CH$LINK: INCHIKEY KBAFPSLPKGSANY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000023; Organic compounds; Benzenoids; Naphthalenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935722.txt b/BAFG/MSBNK-BAFG-CSL26052935722.txt index 7dc135dadc4..5cebb64a199 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935722.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935722.txt @@ -14,6 +14,7 @@ CH$SMILES: CCN(CC)CCOC(=O)C(CC1CCCO1)CC2=CC=CC3=CC=CC=C32 CH$IUPAC: InChI=1S/C24H33NO3/c1-3-25(4-2)14-16-28-24(26)21(18-22-12-8-15-27-22)17-20-11-7-10-19-9-5-6-13-23(19)20/h5-7,9-11,13,21-22H,3-4,8,12,14-18H2,1-2H3 CH$LINK: CAS 31329-57-4 CH$LINK: INCHIKEY KBAFPSLPKGSANY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000023; Organic compounds; Benzenoids; Naphthalenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935723.txt b/BAFG/MSBNK-BAFG-CSL26052935723.txt index ed7961ebffa..0472fb572cf 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935723.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935723.txt @@ -14,6 +14,7 @@ CH$SMILES: CCN(CC)CCOC(=O)C(CC1CCCO1)CC2=CC=CC3=CC=CC=C32 CH$IUPAC: InChI=1S/C24H33NO3/c1-3-25(4-2)14-16-28-24(26)21(18-22-12-8-15-27-22)17-20-11-7-10-19-9-5-6-13-23(19)20/h5-7,9-11,13,21-22H,3-4,8,12,14-18H2,1-2H3 CH$LINK: CAS 31329-57-4 CH$LINK: INCHIKEY KBAFPSLPKGSANY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000023; Organic compounds; Benzenoids; Naphthalenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935724.txt b/BAFG/MSBNK-BAFG-CSL26052935724.txt index f55869b3aa7..650898f7e58 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935724.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935724.txt @@ -14,6 +14,7 @@ CH$SMILES: CCN(CC)CCOC(=O)C(CC1CCCO1)CC2=CC=CC3=CC=CC=C32 CH$IUPAC: InChI=1S/C24H33NO3/c1-3-25(4-2)14-16-28-24(26)21(18-22-12-8-15-27-22)17-20-11-7-10-19-9-5-6-13-23(19)20/h5-7,9-11,13,21-22H,3-4,8,12,14-18H2,1-2H3 CH$LINK: CAS 31329-57-4 CH$LINK: INCHIKEY KBAFPSLPKGSANY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000023; Organic compounds; Benzenoids; Naphthalenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935725.txt b/BAFG/MSBNK-BAFG-CSL26052935725.txt index 9de26f40652..5e023bbff17 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935725.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935725.txt @@ -14,6 +14,7 @@ CH$SMILES: CCN(CC)CCOC(=O)C(CC1CCCO1)CC2=CC=CC3=CC=CC=C32 CH$IUPAC: InChI=1S/C24H33NO3/c1-3-25(4-2)14-16-28-24(26)21(18-22-12-8-15-27-22)17-20-11-7-10-19-9-5-6-13-23(19)20/h5-7,9-11,13,21-22H,3-4,8,12,14-18H2,1-2H3 CH$LINK: CAS 31329-57-4 CH$LINK: INCHIKEY KBAFPSLPKGSANY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000023; Organic compounds; Benzenoids; Naphthalenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935726.txt b/BAFG/MSBNK-BAFG-CSL26052935726.txt index 3ae1e93a84b..939c2f8bfaa 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935726.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935726.txt @@ -14,6 +14,7 @@ CH$SMILES: CCN(CC)CCOC(=O)C(CC1CCCO1)CC2=CC=CC3=CC=CC=C32 CH$IUPAC: InChI=1S/C24H33NO3/c1-3-25(4-2)14-16-28-24(26)21(18-22-12-8-15-27-22)17-20-11-7-10-19-9-5-6-13-23(19)20/h5-7,9-11,13,21-22H,3-4,8,12,14-18H2,1-2H3 CH$LINK: CAS 31329-57-4 CH$LINK: INCHIKEY KBAFPSLPKGSANY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000023; Organic compounds; Benzenoids; Naphthalenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935727.txt b/BAFG/MSBNK-BAFG-CSL26052935727.txt index 60df44f096a..7f96b65080d 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935727.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935727.txt @@ -14,6 +14,7 @@ CH$SMILES: CCN(CC)CCOC(=O)C(CC1CCCO1)CC2=CC=CC3=CC=CC=C32 CH$IUPAC: InChI=1S/C24H33NO3/c1-3-25(4-2)14-16-28-24(26)21(18-22-12-8-15-27-22)17-20-11-7-10-19-9-5-6-13-23(19)20/h5-7,9-11,13,21-22H,3-4,8,12,14-18H2,1-2H3 CH$LINK: CAS 31329-57-4 CH$LINK: INCHIKEY KBAFPSLPKGSANY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000023; Organic compounds; Benzenoids; Naphthalenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935728.txt b/BAFG/MSBNK-BAFG-CSL26052935728.txt index a9ffd84b380..03c60cce093 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935728.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935728.txt @@ -14,6 +14,7 @@ CH$SMILES: CCN(CC)CCOC(=O)C(CC1CCCO1)CC2=CC=CC3=CC=CC=C32 CH$IUPAC: InChI=1S/C24H33NO3/c1-3-25(4-2)14-16-28-24(26)21(18-22-12-8-15-27-22)17-20-11-7-10-19-9-5-6-13-23(19)20/h5-7,9-11,13,21-22H,3-4,8,12,14-18H2,1-2H3 CH$LINK: CAS 31329-57-4 CH$LINK: INCHIKEY KBAFPSLPKGSANY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000023; Organic compounds; Benzenoids; Naphthalenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935729.txt b/BAFG/MSBNK-BAFG-CSL26052935729.txt index 757bf163eef..af985fa49c1 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935729.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935729.txt @@ -14,6 +14,7 @@ CH$SMILES: CCN(CC)CCOC(=O)C(CC1CCCO1)CC2=CC=CC3=CC=CC=C32 CH$IUPAC: InChI=1S/C24H33NO3/c1-3-25(4-2)14-16-28-24(26)21(18-22-12-8-15-27-22)17-20-11-7-10-19-9-5-6-13-23(19)20/h5-7,9-11,13,21-22H,3-4,8,12,14-18H2,1-2H3 CH$LINK: CAS 31329-57-4 CH$LINK: INCHIKEY KBAFPSLPKGSANY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000023; Organic compounds; Benzenoids; Naphthalenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935730.txt b/BAFG/MSBNK-BAFG-CSL26052935730.txt index 58fb36c86d1..f506a185cd1 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935730.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935730.txt @@ -14,6 +14,7 @@ CH$SMILES: CCN(CC)CCOC(=O)C(CC1CCCO1)CC2=CC=CC3=CC=CC=C32 CH$IUPAC: InChI=1S/C24H33NO3/c1-3-25(4-2)14-16-28-24(26)21(18-22-12-8-15-27-22)17-20-11-7-10-19-9-5-6-13-23(19)20/h5-7,9-11,13,21-22H,3-4,8,12,14-18H2,1-2H3 CH$LINK: CAS 31329-57-4 CH$LINK: INCHIKEY KBAFPSLPKGSANY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000023; Organic compounds; Benzenoids; Naphthalenes AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935731.txt b/BAFG/MSBNK-BAFG-CSL26052935731.txt index 407f14e4758..f261e515c35 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935731.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935731.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=CC2=C(S1)NC3=CC=CC=C3N=C2N4CCN(CC4)C CH$IUPAC: InChI=1S/C17H20N4S/c1-12-11-13-16(21-9-7-20(2)8-10-21)18-14-5-3-4-6-15(14)19-17(13)22-12/h3-6,11,19H,7-10H2,1-2H3 CH$LINK: CAS 132539-06-1 CH$LINK: INCHIKEY KVWDHTXUZHCGIO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000295; Organic compounds; Organoheterocyclic compounds; Benzodiazepines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935732.txt b/BAFG/MSBNK-BAFG-CSL26052935732.txt index 1b468a4aa1d..932aeb8a03a 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935732.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935732.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=CC2=C(S1)NC3=CC=CC=C3N=C2N4CCN(CC4)C CH$IUPAC: InChI=1S/C17H20N4S/c1-12-11-13-16(21-9-7-20(2)8-10-21)18-14-5-3-4-6-15(14)19-17(13)22-12/h3-6,11,19H,7-10H2,1-2H3 CH$LINK: CAS 132539-06-1 CH$LINK: INCHIKEY KVWDHTXUZHCGIO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000295; Organic compounds; Organoheterocyclic compounds; Benzodiazepines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935733.txt b/BAFG/MSBNK-BAFG-CSL26052935733.txt index 1fabeaac59e..84af0400ce8 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935733.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935733.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=CC2=C(S1)NC3=CC=CC=C3N=C2N4CCN(CC4)C CH$IUPAC: InChI=1S/C17H20N4S/c1-12-11-13-16(21-9-7-20(2)8-10-21)18-14-5-3-4-6-15(14)19-17(13)22-12/h3-6,11,19H,7-10H2,1-2H3 CH$LINK: CAS 132539-06-1 CH$LINK: INCHIKEY KVWDHTXUZHCGIO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000295; Organic compounds; Organoheterocyclic compounds; Benzodiazepines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935734.txt b/BAFG/MSBNK-BAFG-CSL26052935734.txt index 871f4a76d1a..ade54923f06 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935734.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935734.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=CC2=C(S1)NC3=CC=CC=C3N=C2N4CCN(CC4)C CH$IUPAC: InChI=1S/C17H20N4S/c1-12-11-13-16(21-9-7-20(2)8-10-21)18-14-5-3-4-6-15(14)19-17(13)22-12/h3-6,11,19H,7-10H2,1-2H3 CH$LINK: CAS 132539-06-1 CH$LINK: INCHIKEY KVWDHTXUZHCGIO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000295; Organic compounds; Organoheterocyclic compounds; Benzodiazepines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935735.txt b/BAFG/MSBNK-BAFG-CSL26052935735.txt index e96a881ed0c..15b0d836e5e 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935735.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935735.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=CC2=C(S1)NC3=CC=CC=C3N=C2N4CCN(CC4)C CH$IUPAC: InChI=1S/C17H20N4S/c1-12-11-13-16(21-9-7-20(2)8-10-21)18-14-5-3-4-6-15(14)19-17(13)22-12/h3-6,11,19H,7-10H2,1-2H3 CH$LINK: CAS 132539-06-1 CH$LINK: INCHIKEY KVWDHTXUZHCGIO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000295; Organic compounds; Organoheterocyclic compounds; Benzodiazepines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935736.txt b/BAFG/MSBNK-BAFG-CSL26052935736.txt index 253d936d1a7..e3511307347 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935736.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935736.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=CC2=C(S1)NC3=CC=CC=C3N=C2N4CCN(CC4)C CH$IUPAC: InChI=1S/C17H20N4S/c1-12-11-13-16(21-9-7-20(2)8-10-21)18-14-5-3-4-6-15(14)19-17(13)22-12/h3-6,11,19H,7-10H2,1-2H3 CH$LINK: CAS 132539-06-1 CH$LINK: INCHIKEY KVWDHTXUZHCGIO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000295; Organic compounds; Organoheterocyclic compounds; Benzodiazepines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935737.txt b/BAFG/MSBNK-BAFG-CSL26052935737.txt index fa73f8ff814..959a7df7fda 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935737.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935737.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=CC2=C(S1)NC3=CC=CC=C3N=C2N4CCN(CC4)C CH$IUPAC: InChI=1S/C17H20N4S/c1-12-11-13-16(21-9-7-20(2)8-10-21)18-14-5-3-4-6-15(14)19-17(13)22-12/h3-6,11,19H,7-10H2,1-2H3 CH$LINK: CAS 132539-06-1 CH$LINK: INCHIKEY KVWDHTXUZHCGIO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000295; Organic compounds; Organoheterocyclic compounds; Benzodiazepines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935738.txt b/BAFG/MSBNK-BAFG-CSL26052935738.txt index 2ffacd897b3..8e60423d4df 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935738.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935738.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=CC2=C(S1)NC3=CC=CC=C3N=C2N4CCN(CC4)C CH$IUPAC: InChI=1S/C17H20N4S/c1-12-11-13-16(21-9-7-20(2)8-10-21)18-14-5-3-4-6-15(14)19-17(13)22-12/h3-6,11,19H,7-10H2,1-2H3 CH$LINK: CAS 132539-06-1 CH$LINK: INCHIKEY KVWDHTXUZHCGIO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000295; Organic compounds; Organoheterocyclic compounds; Benzodiazepines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935739.txt b/BAFG/MSBNK-BAFG-CSL26052935739.txt index 4da4d0e3e0a..efba3df66f1 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935739.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935739.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=CC2=C(S1)NC3=CC=CC=C3N=C2N4CCN(CC4)C CH$IUPAC: InChI=1S/C17H20N4S/c1-12-11-13-16(21-9-7-20(2)8-10-21)18-14-5-3-4-6-15(14)19-17(13)22-12/h3-6,11,19H,7-10H2,1-2H3 CH$LINK: CAS 132539-06-1 CH$LINK: INCHIKEY KVWDHTXUZHCGIO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000295; Organic compounds; Organoheterocyclic compounds; Benzodiazepines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935740.txt b/BAFG/MSBNK-BAFG-CSL26052935740.txt index b20a018c8cc..ff0cff1b307 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935740.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935740.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=CC2=C(S1)NC3=CC=CC=C3N=C2N4CCN(CC4)C CH$IUPAC: InChI=1S/C17H20N4S/c1-12-11-13-16(21-9-7-20(2)8-10-21)18-14-5-3-4-6-15(14)19-17(13)22-12/h3-6,11,19H,7-10H2,1-2H3 CH$LINK: CAS 132539-06-1 CH$LINK: INCHIKEY KVWDHTXUZHCGIO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000295; Organic compounds; Organoheterocyclic compounds; Benzodiazepines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935741.txt b/BAFG/MSBNK-BAFG-CSL26052935741.txt index 9aa9f473edb..cca0781e686 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935741.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935741.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=CC2=C(S1)NC3=CC=CC=C3N=C2N4CCN(CC4)C CH$IUPAC: InChI=1S/C17H20N4S/c1-12-11-13-16(21-9-7-20(2)8-10-21)18-14-5-3-4-6-15(14)19-17(13)22-12/h3-6,11,19H,7-10H2,1-2H3 CH$LINK: CAS 132539-06-1 CH$LINK: INCHIKEY KVWDHTXUZHCGIO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000295; Organic compounds; Organoheterocyclic compounds; Benzodiazepines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935742.txt b/BAFG/MSBNK-BAFG-CSL26052935742.txt index dbdf4888924..8d0528fa3be 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935742.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935742.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=CC2=C(S1)NC3=CC=CC=C3N=C2N4CCN(CC4)C CH$IUPAC: InChI=1S/C17H20N4S/c1-12-11-13-16(21-9-7-20(2)8-10-21)18-14-5-3-4-6-15(14)19-17(13)22-12/h3-6,11,19H,7-10H2,1-2H3 CH$LINK: CAS 132539-06-1 CH$LINK: INCHIKEY KVWDHTXUZHCGIO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000295; Organic compounds; Organoheterocyclic compounds; Benzodiazepines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935743.txt b/BAFG/MSBNK-BAFG-CSL26052935743.txt index 3e195eec5c3..ab3479cc9c6 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935743.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935743.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=CC2=C(S1)NC3=CC=CC=C3N=C2N4CCN(CC4)C CH$IUPAC: InChI=1S/C17H20N4S/c1-12-11-13-16(21-9-7-20(2)8-10-21)18-14-5-3-4-6-15(14)19-17(13)22-12/h3-6,11,19H,7-10H2,1-2H3 CH$LINK: CAS 132539-06-1 CH$LINK: INCHIKEY KVWDHTXUZHCGIO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000295; Organic compounds; Organoheterocyclic compounds; Benzodiazepines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935744.txt b/BAFG/MSBNK-BAFG-CSL26052935744.txt index 17948493e23..5e1614c7d70 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935744.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935744.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=CC2=C(S1)NC3=CC=CC=C3N=C2N4CCN(CC4)C CH$IUPAC: InChI=1S/C17H20N4S/c1-12-11-13-16(21-9-7-20(2)8-10-21)18-14-5-3-4-6-15(14)19-17(13)22-12/h3-6,11,19H,7-10H2,1-2H3 CH$LINK: CAS 132539-06-1 CH$LINK: INCHIKEY KVWDHTXUZHCGIO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000295; Organic compounds; Organoheterocyclic compounds; Benzodiazepines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935745.txt b/BAFG/MSBNK-BAFG-CSL26052935745.txt index c99ca71c7c9..1c106cbe8f1 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935745.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935745.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=CC2=C(S1)NC3=CC=CC=C3N=C2N4CCN(CC4)C CH$IUPAC: InChI=1S/C17H20N4S/c1-12-11-13-16(21-9-7-20(2)8-10-21)18-14-5-3-4-6-15(14)19-17(13)22-12/h3-6,11,19H,7-10H2,1-2H3 CH$LINK: CAS 132539-06-1 CH$LINK: INCHIKEY KVWDHTXUZHCGIO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000295; Organic compounds; Organoheterocyclic compounds; Benzodiazepines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935746.txt b/BAFG/MSBNK-BAFG-CSL26052935746.txt index ee76ab1fa0a..023663b5ced 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935746.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935746.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=CC2=C(S1)NC3=CC=CC=C3N=C2N4CCN(CC4)C CH$IUPAC: InChI=1S/C17H20N4S/c1-12-11-13-16(21-9-7-20(2)8-10-21)18-14-5-3-4-6-15(14)19-17(13)22-12/h3-6,11,19H,7-10H2,1-2H3 CH$LINK: CAS 132539-06-1 CH$LINK: INCHIKEY KVWDHTXUZHCGIO-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000295; Organic compounds; Organoheterocyclic compounds; Benzodiazepines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935747.txt b/BAFG/MSBNK-BAFG-CSL26052935747.txt index b863f04a690..efff74aebc0 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935747.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935747.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=NC=CN1CC2CCC3=C(C2=O)C4=CC=CC=C4N3C CH$IUPAC: InChI=1S/C18H19N3O/c1-12-19-9-10-21(12)11-13-7-8-16-17(18(13)22)14-5-3-4-6-15(14)20(16)2/h3-6,9-10,13H,7-8,11H2,1-2H3 CH$LINK: CAS 99614-02-5 CH$LINK: INCHIKEY FELGMEQIXOGIFQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000210; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Carbazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935748.txt b/BAFG/MSBNK-BAFG-CSL26052935748.txt index 008c39bdeb9..2af57e85a90 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935748.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935748.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=NC=CN1CC2CCC3=C(C2=O)C4=CC=CC=C4N3C CH$IUPAC: InChI=1S/C18H19N3O/c1-12-19-9-10-21(12)11-13-7-8-16-17(18(13)22)14-5-3-4-6-15(14)20(16)2/h3-6,9-10,13H,7-8,11H2,1-2H3 CH$LINK: CAS 99614-02-5 CH$LINK: INCHIKEY FELGMEQIXOGIFQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000210; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Carbazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935749.txt b/BAFG/MSBNK-BAFG-CSL26052935749.txt index c33af59d22d..26c4453404f 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935749.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935749.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=NC=CN1CC2CCC3=C(C2=O)C4=CC=CC=C4N3C CH$IUPAC: InChI=1S/C18H19N3O/c1-12-19-9-10-21(12)11-13-7-8-16-17(18(13)22)14-5-3-4-6-15(14)20(16)2/h3-6,9-10,13H,7-8,11H2,1-2H3 CH$LINK: CAS 99614-02-5 CH$LINK: INCHIKEY FELGMEQIXOGIFQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000210; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Carbazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935750.txt b/BAFG/MSBNK-BAFG-CSL26052935750.txt index ceb949ec14b..ba29f7d0cb8 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935750.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935750.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=NC=CN1CC2CCC3=C(C2=O)C4=CC=CC=C4N3C CH$IUPAC: InChI=1S/C18H19N3O/c1-12-19-9-10-21(12)11-13-7-8-16-17(18(13)22)14-5-3-4-6-15(14)20(16)2/h3-6,9-10,13H,7-8,11H2,1-2H3 CH$LINK: CAS 99614-02-5 CH$LINK: INCHIKEY FELGMEQIXOGIFQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000210; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Carbazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935751.txt b/BAFG/MSBNK-BAFG-CSL26052935751.txt index 7c563c0dff5..6fb8e5846c3 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935751.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935751.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=NC=CN1CC2CCC3=C(C2=O)C4=CC=CC=C4N3C CH$IUPAC: InChI=1S/C18H19N3O/c1-12-19-9-10-21(12)11-13-7-8-16-17(18(13)22)14-5-3-4-6-15(14)20(16)2/h3-6,9-10,13H,7-8,11H2,1-2H3 CH$LINK: CAS 99614-02-5 CH$LINK: INCHIKEY FELGMEQIXOGIFQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000210; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Carbazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935752.txt b/BAFG/MSBNK-BAFG-CSL26052935752.txt index ab825c8126f..06d7d98fccf 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935752.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935752.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=NC=CN1CC2CCC3=C(C2=O)C4=CC=CC=C4N3C CH$IUPAC: InChI=1S/C18H19N3O/c1-12-19-9-10-21(12)11-13-7-8-16-17(18(13)22)14-5-3-4-6-15(14)20(16)2/h3-6,9-10,13H,7-8,11H2,1-2H3 CH$LINK: CAS 99614-02-5 CH$LINK: INCHIKEY FELGMEQIXOGIFQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000210; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Carbazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935753.txt b/BAFG/MSBNK-BAFG-CSL26052935753.txt index 83c5fd78a1b..d6e05475447 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935753.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935753.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=NC=CN1CC2CCC3=C(C2=O)C4=CC=CC=C4N3C CH$IUPAC: InChI=1S/C18H19N3O/c1-12-19-9-10-21(12)11-13-7-8-16-17(18(13)22)14-5-3-4-6-15(14)20(16)2/h3-6,9-10,13H,7-8,11H2,1-2H3 CH$LINK: CAS 99614-02-5 CH$LINK: INCHIKEY FELGMEQIXOGIFQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000210; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Carbazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935754.txt b/BAFG/MSBNK-BAFG-CSL26052935754.txt index 02c393e1ddc..49cb11a1fd4 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935754.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935754.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=NC=CN1CC2CCC3=C(C2=O)C4=CC=CC=C4N3C CH$IUPAC: InChI=1S/C18H19N3O/c1-12-19-9-10-21(12)11-13-7-8-16-17(18(13)22)14-5-3-4-6-15(14)20(16)2/h3-6,9-10,13H,7-8,11H2,1-2H3 CH$LINK: CAS 99614-02-5 CH$LINK: INCHIKEY FELGMEQIXOGIFQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000210; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Carbazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935755.txt b/BAFG/MSBNK-BAFG-CSL26052935755.txt index fb6973e9ff1..77922323d0c 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935755.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935755.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=NC=CN1CC2CCC3=C(C2=O)C4=CC=CC=C4N3C CH$IUPAC: InChI=1S/C18H19N3O/c1-12-19-9-10-21(12)11-13-7-8-16-17(18(13)22)14-5-3-4-6-15(14)20(16)2/h3-6,9-10,13H,7-8,11H2,1-2H3 CH$LINK: CAS 99614-02-5 CH$LINK: INCHIKEY FELGMEQIXOGIFQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000210; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Carbazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935756.txt b/BAFG/MSBNK-BAFG-CSL26052935756.txt index 4946f2288b2..9dbaf9272a0 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935756.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935756.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=NC=CN1CC2CCC3=C(C2=O)C4=CC=CC=C4N3C CH$IUPAC: InChI=1S/C18H19N3O/c1-12-19-9-10-21(12)11-13-7-8-16-17(18(13)22)14-5-3-4-6-15(14)20(16)2/h3-6,9-10,13H,7-8,11H2,1-2H3 CH$LINK: CAS 99614-02-5 CH$LINK: INCHIKEY FELGMEQIXOGIFQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000210; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Carbazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935757.txt b/BAFG/MSBNK-BAFG-CSL26052935757.txt index 0ab78928078..59e8b2ac473 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935757.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935757.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=NC=CN1CC2CCC3=C(C2=O)C4=CC=CC=C4N3C CH$IUPAC: InChI=1S/C18H19N3O/c1-12-19-9-10-21(12)11-13-7-8-16-17(18(13)22)14-5-3-4-6-15(14)20(16)2/h3-6,9-10,13H,7-8,11H2,1-2H3 CH$LINK: CAS 99614-02-5 CH$LINK: INCHIKEY FELGMEQIXOGIFQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000210; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Carbazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935758.txt b/BAFG/MSBNK-BAFG-CSL26052935758.txt index 62abe2963ab..835e9808376 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935758.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935758.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=NC=CN1CC2CCC3=C(C2=O)C4=CC=CC=C4N3C CH$IUPAC: InChI=1S/C18H19N3O/c1-12-19-9-10-21(12)11-13-7-8-16-17(18(13)22)14-5-3-4-6-15(14)20(16)2/h3-6,9-10,13H,7-8,11H2,1-2H3 CH$LINK: CAS 99614-02-5 CH$LINK: INCHIKEY FELGMEQIXOGIFQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000210; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Carbazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935759.txt b/BAFG/MSBNK-BAFG-CSL26052935759.txt index 6b3c75cdf8f..c620ae83728 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935759.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935759.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=NC=CN1CC2CCC3=C(C2=O)C4=CC=CC=C4N3C CH$IUPAC: InChI=1S/C18H19N3O/c1-12-19-9-10-21(12)11-13-7-8-16-17(18(13)22)14-5-3-4-6-15(14)20(16)2/h3-6,9-10,13H,7-8,11H2,1-2H3 CH$LINK: CAS 99614-02-5 CH$LINK: INCHIKEY FELGMEQIXOGIFQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000210; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Carbazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935760.txt b/BAFG/MSBNK-BAFG-CSL26052935760.txt index 518370b68b2..7fad08dc799 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935760.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935760.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=NC=CN1CC2CCC3=C(C2=O)C4=CC=CC=C4N3C CH$IUPAC: InChI=1S/C18H19N3O/c1-12-19-9-10-21(12)11-13-7-8-16-17(18(13)22)14-5-3-4-6-15(14)20(16)2/h3-6,9-10,13H,7-8,11H2,1-2H3 CH$LINK: CAS 99614-02-5 CH$LINK: INCHIKEY FELGMEQIXOGIFQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000210; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Carbazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935761.txt b/BAFG/MSBNK-BAFG-CSL26052935761.txt index ab1eee2abfe..e6bf6f63c93 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935761.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935761.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=NC=CN1CC2CCC3=C(C2=O)C4=CC=CC=C4N3C CH$IUPAC: InChI=1S/C18H19N3O/c1-12-19-9-10-21(12)11-13-7-8-16-17(18(13)22)14-5-3-4-6-15(14)20(16)2/h3-6,9-10,13H,7-8,11H2,1-2H3 CH$LINK: CAS 99614-02-5 CH$LINK: INCHIKEY FELGMEQIXOGIFQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000210; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Carbazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935762.txt b/BAFG/MSBNK-BAFG-CSL26052935762.txt index 25d4f47cfb9..d9ea0a8e635 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935762.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935762.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=NC=CN1CC2CCC3=C(C2=O)C4=CC=CC=C4N3C CH$IUPAC: InChI=1S/C18H19N3O/c1-12-19-9-10-21(12)11-13-7-8-16-17(18(13)22)14-5-3-4-6-15(14)20(16)2/h3-6,9-10,13H,7-8,11H2,1-2H3 CH$LINK: CAS 99614-02-5 CH$LINK: INCHIKEY FELGMEQIXOGIFQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000210; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Carbazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935763.txt b/BAFG/MSBNK-BAFG-CSL26052935763.txt index 89d6444b131..cf71816609d 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935763.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935763.txt @@ -14,6 +14,7 @@ CH$SMILES: CCN1CCN(C(=O)C1=O)C(=O)N[C@H](C2=CC=CC=C2)C(=O)N[C@H]3[C@@H]4N(C3=O)[ CH$IUPAC: InChI=1S/C23H27N5O7S/c1-4-26-10-11-27(19(32)18(26)31)22(35)25-13(12-8-6-5-7-9-12)16(29)24-14-17(30)28-15(21(33)34)23(2,3)36-20(14)28/h5-9,13-15,20H,4,10-11H2,1-3H3,(H,24,29)(H,25,35)(H,33,34)/t13-,14-,15+,20-/m1/s1 CH$LINK: CAS 61477-96-1 CH$LINK: INCHIKEY IVBHGBMCVLDMKU-GXNBUGAJSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935764.txt b/BAFG/MSBNK-BAFG-CSL26052935764.txt index 6883fd66f7e..8512505a7a3 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935764.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935764.txt @@ -14,6 +14,7 @@ CH$SMILES: CCN1CCN(C(=O)C1=O)C(=O)N[C@H](C2=CC=CC=C2)C(=O)N[C@H]3[C@@H]4N(C3=O)[ CH$IUPAC: InChI=1S/C23H27N5O7S/c1-4-26-10-11-27(19(32)18(26)31)22(35)25-13(12-8-6-5-7-9-12)16(29)24-14-17(30)28-15(21(33)34)23(2,3)36-20(14)28/h5-9,13-15,20H,4,10-11H2,1-3H3,(H,24,29)(H,25,35)(H,33,34)/t13-,14-,15+,20-/m1/s1 CH$LINK: CAS 61477-96-1 CH$LINK: INCHIKEY IVBHGBMCVLDMKU-GXNBUGAJSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935765.txt b/BAFG/MSBNK-BAFG-CSL26052935765.txt index 3cffb5f0dad..71a9ce74415 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935765.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935765.txt @@ -14,6 +14,7 @@ CH$SMILES: CCN1CCN(C(=O)C1=O)C(=O)N[C@H](C2=CC=CC=C2)C(=O)N[C@H]3[C@@H]4N(C3=O)[ CH$IUPAC: InChI=1S/C23H27N5O7S/c1-4-26-10-11-27(19(32)18(26)31)22(35)25-13(12-8-6-5-7-9-12)16(29)24-14-17(30)28-15(21(33)34)23(2,3)36-20(14)28/h5-9,13-15,20H,4,10-11H2,1-3H3,(H,24,29)(H,25,35)(H,33,34)/t13-,14-,15+,20-/m1/s1 CH$LINK: CAS 61477-96-1 CH$LINK: INCHIKEY IVBHGBMCVLDMKU-GXNBUGAJSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935766.txt b/BAFG/MSBNK-BAFG-CSL26052935766.txt index c9dcd5c150d..de17418382c 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935766.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935766.txt @@ -14,6 +14,7 @@ CH$SMILES: CCN1CCN(C(=O)C1=O)C(=O)N[C@H](C2=CC=CC=C2)C(=O)N[C@H]3[C@@H]4N(C3=O)[ CH$IUPAC: InChI=1S/C23H27N5O7S/c1-4-26-10-11-27(19(32)18(26)31)22(35)25-13(12-8-6-5-7-9-12)16(29)24-14-17(30)28-15(21(33)34)23(2,3)36-20(14)28/h5-9,13-15,20H,4,10-11H2,1-3H3,(H,24,29)(H,25,35)(H,33,34)/t13-,14-,15+,20-/m1/s1 CH$LINK: CAS 61477-96-1 CH$LINK: INCHIKEY IVBHGBMCVLDMKU-GXNBUGAJSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935767.txt b/BAFG/MSBNK-BAFG-CSL26052935767.txt index bd47b877f04..5d4d1c16d97 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935767.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935767.txt @@ -14,6 +14,7 @@ CH$SMILES: CCN1CCN(C(=O)C1=O)C(=O)N[C@H](C2=CC=CC=C2)C(=O)N[C@H]3[C@@H]4N(C3=O)[ CH$IUPAC: InChI=1S/C23H27N5O7S/c1-4-26-10-11-27(19(32)18(26)31)22(35)25-13(12-8-6-5-7-9-12)16(29)24-14-17(30)28-15(21(33)34)23(2,3)36-20(14)28/h5-9,13-15,20H,4,10-11H2,1-3H3,(H,24,29)(H,25,35)(H,33,34)/t13-,14-,15+,20-/m1/s1 CH$LINK: CAS 61477-96-1 CH$LINK: INCHIKEY IVBHGBMCVLDMKU-GXNBUGAJSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935768.txt b/BAFG/MSBNK-BAFG-CSL26052935768.txt index 2eb887341a8..02d83ab5a4f 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935768.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935768.txt @@ -14,6 +14,7 @@ CH$SMILES: CCN1CCN(C(=O)C1=O)C(=O)N[C@H](C2=CC=CC=C2)C(=O)N[C@H]3[C@@H]4N(C3=O)[ CH$IUPAC: InChI=1S/C23H27N5O7S/c1-4-26-10-11-27(19(32)18(26)31)22(35)25-13(12-8-6-5-7-9-12)16(29)24-14-17(30)28-15(21(33)34)23(2,3)36-20(14)28/h5-9,13-15,20H,4,10-11H2,1-3H3,(H,24,29)(H,25,35)(H,33,34)/t13-,14-,15+,20-/m1/s1 CH$LINK: CAS 61477-96-1 CH$LINK: INCHIKEY IVBHGBMCVLDMKU-GXNBUGAJSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935769.txt b/BAFG/MSBNK-BAFG-CSL26052935769.txt index 4e6c2998169..22d399c5603 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935769.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935769.txt @@ -14,6 +14,7 @@ CH$SMILES: CCN1CCN(C(=O)C1=O)C(=O)N[C@H](C2=CC=CC=C2)C(=O)N[C@H]3[C@@H]4N(C3=O)[ CH$IUPAC: InChI=1S/C23H27N5O7S/c1-4-26-10-11-27(19(32)18(26)31)22(35)25-13(12-8-6-5-7-9-12)16(29)24-14-17(30)28-15(21(33)34)23(2,3)36-20(14)28/h5-9,13-15,20H,4,10-11H2,1-3H3,(H,24,29)(H,25,35)(H,33,34)/t13-,14-,15+,20-/m1/s1 CH$LINK: CAS 61477-96-1 CH$LINK: INCHIKEY IVBHGBMCVLDMKU-GXNBUGAJSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935770.txt b/BAFG/MSBNK-BAFG-CSL26052935770.txt index 0ae73e9bbde..4b07ce1a470 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935770.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935770.txt @@ -14,6 +14,7 @@ CH$SMILES: CCN1CCN(C(=O)C1=O)C(=O)N[C@H](C2=CC=CC=C2)C(=O)N[C@H]3[C@@H]4N(C3=O)[ CH$IUPAC: InChI=1S/C23H27N5O7S/c1-4-26-10-11-27(19(32)18(26)31)22(35)25-13(12-8-6-5-7-9-12)16(29)24-14-17(30)28-15(21(33)34)23(2,3)36-20(14)28/h5-9,13-15,20H,4,10-11H2,1-3H3,(H,24,29)(H,25,35)(H,33,34)/t13-,14-,15+,20-/m1/s1 CH$LINK: CAS 61477-96-1 CH$LINK: INCHIKEY IVBHGBMCVLDMKU-GXNBUGAJSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935771.txt b/BAFG/MSBNK-BAFG-CSL26052935771.txt index 94b3bd24c1d..f9052536a61 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935771.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935771.txt @@ -14,6 +14,7 @@ CH$SMILES: CCN1CCN(C(=O)C1=O)C(=O)N[C@H](C2=CC=CC=C2)C(=O)N[C@H]3[C@@H]4N(C3=O)[ CH$IUPAC: InChI=1S/C23H27N5O7S/c1-4-26-10-11-27(19(32)18(26)31)22(35)25-13(12-8-6-5-7-9-12)16(29)24-14-17(30)28-15(21(33)34)23(2,3)36-20(14)28/h5-9,13-15,20H,4,10-11H2,1-3H3,(H,24,29)(H,25,35)(H,33,34)/t13-,14-,15+,20-/m1/s1 CH$LINK: CAS 61477-96-1 CH$LINK: INCHIKEY IVBHGBMCVLDMKU-GXNBUGAJSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935772.txt b/BAFG/MSBNK-BAFG-CSL26052935772.txt index 50c7ec26532..7cb0dc13959 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935772.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935772.txt @@ -14,6 +14,7 @@ CH$SMILES: CCN1CCN(C(=O)C1=O)C(=O)N[C@H](C2=CC=CC=C2)C(=O)N[C@H]3[C@@H]4N(C3=O)[ CH$IUPAC: InChI=1S/C23H27N5O7S/c1-4-26-10-11-27(19(32)18(26)31)22(35)25-13(12-8-6-5-7-9-12)16(29)24-14-17(30)28-15(21(33)34)23(2,3)36-20(14)28/h5-9,13-15,20H,4,10-11H2,1-3H3,(H,24,29)(H,25,35)(H,33,34)/t13-,14-,15+,20-/m1/s1 CH$LINK: CAS 61477-96-1 CH$LINK: INCHIKEY IVBHGBMCVLDMKU-GXNBUGAJSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935773.txt b/BAFG/MSBNK-BAFG-CSL26052935773.txt index 1fd0a81c705..59bffb86676 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935773.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935773.txt @@ -14,6 +14,7 @@ CH$SMILES: CCN1CCN(C(=O)C1=O)C(=O)N[C@H](C2=CC=CC=C2)C(=O)N[C@H]3[C@@H]4N(C3=O)[ CH$IUPAC: InChI=1S/C23H27N5O7S/c1-4-26-10-11-27(19(32)18(26)31)22(35)25-13(12-8-6-5-7-9-12)16(29)24-14-17(30)28-15(21(33)34)23(2,3)36-20(14)28/h5-9,13-15,20H,4,10-11H2,1-3H3,(H,24,29)(H,25,35)(H,33,34)/t13-,14-,15+,20-/m1/s1 CH$LINK: CAS 61477-96-1 CH$LINK: INCHIKEY IVBHGBMCVLDMKU-GXNBUGAJSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935774.txt b/BAFG/MSBNK-BAFG-CSL26052935774.txt index 50d7074033e..500b965e106 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935774.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935774.txt @@ -14,6 +14,7 @@ CH$SMILES: CCN1CCN(C(=O)C1=O)C(=O)N[C@H](C2=CC=CC=C2)C(=O)N[C@H]3[C@@H]4N(C3=O)[ CH$IUPAC: InChI=1S/C23H27N5O7S/c1-4-26-10-11-27(19(32)18(26)31)22(35)25-13(12-8-6-5-7-9-12)16(29)24-14-17(30)28-15(21(33)34)23(2,3)36-20(14)28/h5-9,13-15,20H,4,10-11H2,1-3H3,(H,24,29)(H,25,35)(H,33,34)/t13-,14-,15+,20-/m1/s1 CH$LINK: CAS 61477-96-1 CH$LINK: INCHIKEY IVBHGBMCVLDMKU-GXNBUGAJSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935775.txt b/BAFG/MSBNK-BAFG-CSL26052935775.txt index 731faf3f359..9b8661b12a0 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935775.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935775.txt @@ -14,6 +14,7 @@ CH$SMILES: CCN1CCN(C(=O)C1=O)C(=O)N[C@H](C2=CC=CC=C2)C(=O)N[C@H]3[C@@H]4N(C3=O)[ CH$IUPAC: InChI=1S/C23H27N5O7S/c1-4-26-10-11-27(19(32)18(26)31)22(35)25-13(12-8-6-5-7-9-12)16(29)24-14-17(30)28-15(21(33)34)23(2,3)36-20(14)28/h5-9,13-15,20H,4,10-11H2,1-3H3,(H,24,29)(H,25,35)(H,33,34)/t13-,14-,15+,20-/m1/s1 CH$LINK: CAS 61477-96-1 CH$LINK: INCHIKEY IVBHGBMCVLDMKU-GXNBUGAJSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935776.txt b/BAFG/MSBNK-BAFG-CSL26052935776.txt index d9ba9aa028c..fffa29316db 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935776.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935776.txt @@ -14,6 +14,7 @@ CH$SMILES: CCN1CCN(C(=O)C1=O)C(=O)N[C@H](C2=CC=CC=C2)C(=O)N[C@H]3[C@@H]4N(C3=O)[ CH$IUPAC: InChI=1S/C23H27N5O7S/c1-4-26-10-11-27(19(32)18(26)31)22(35)25-13(12-8-6-5-7-9-12)16(29)24-14-17(30)28-15(21(33)34)23(2,3)36-20(14)28/h5-9,13-15,20H,4,10-11H2,1-3H3,(H,24,29)(H,25,35)(H,33,34)/t13-,14-,15+,20-/m1/s1 CH$LINK: CAS 61477-96-1 CH$LINK: INCHIKEY IVBHGBMCVLDMKU-GXNBUGAJSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935777.txt b/BAFG/MSBNK-BAFG-CSL26052935777.txt index 79a05214497..5540e067a2c 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935777.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935777.txt @@ -14,6 +14,7 @@ CH$SMILES: CCN1CCN(C(=O)C1=O)C(=O)N[C@H](C2=CC=CC=C2)C(=O)N[C@H]3[C@@H]4N(C3=O)[ CH$IUPAC: InChI=1S/C23H27N5O7S/c1-4-26-10-11-27(19(32)18(26)31)22(35)25-13(12-8-6-5-7-9-12)16(29)24-14-17(30)28-15(21(33)34)23(2,3)36-20(14)28/h5-9,13-15,20H,4,10-11H2,1-3H3,(H,24,29)(H,25,35)(H,33,34)/t13-,14-,15+,20-/m1/s1 CH$LINK: CAS 61477-96-1 CH$LINK: INCHIKEY IVBHGBMCVLDMKU-GXNBUGAJSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935778.txt b/BAFG/MSBNK-BAFG-CSL26052935778.txt index ed4c5c4e4da..e886136b2a6 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935778.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935778.txt @@ -14,6 +14,7 @@ CH$SMILES: CCN1CCN(C(=O)C1=O)C(=O)N[C@H](C2=CC=CC=C2)C(=O)N[C@H]3[C@@H]4N(C3=O)[ CH$IUPAC: InChI=1S/C23H27N5O7S/c1-4-26-10-11-27(19(32)18(26)31)22(35)25-13(12-8-6-5-7-9-12)16(29)24-14-17(30)28-15(21(33)34)23(2,3)36-20(14)28/h5-9,13-15,20H,4,10-11H2,1-3H3,(H,24,29)(H,25,35)(H,33,34)/t13-,14-,15+,20-/m1/s1 CH$LINK: CAS 61477-96-1 CH$LINK: INCHIKEY IVBHGBMCVLDMKU-GXNBUGAJSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935779.txt b/BAFG/MSBNK-BAFG-CSL26052935779.txt index 1abd1de7b0c..b3804c0f3ac 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935779.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935779.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(=O)OC1=CC2=C(S1)CCN(C2)C(C3=CC=CC=C3F)C(=O)C4CC4 CH$IUPAC: InChI=1S/C20H20FNO3S/c1-12(23)25-18-10-14-11-22(9-8-17(14)26-18)19(20(24)13-6-7-13)15-4-2-3-5-16(15)21/h2-5,10,13,19H,6-9,11H2,1H3 CH$LINK: CAS 150322-43-3 CH$LINK: INCHIKEY DTGLZDAWLRGWQN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000344; Organic compounds; Organoheterocyclic compounds; Thienopyridines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935780.txt b/BAFG/MSBNK-BAFG-CSL26052935780.txt index 8f8f40c17ac..6d16ae6d0c3 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935780.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935780.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(=O)OC1=CC2=C(S1)CCN(C2)C(C3=CC=CC=C3F)C(=O)C4CC4 CH$IUPAC: InChI=1S/C20H20FNO3S/c1-12(23)25-18-10-14-11-22(9-8-17(14)26-18)19(20(24)13-6-7-13)15-4-2-3-5-16(15)21/h2-5,10,13,19H,6-9,11H2,1H3 CH$LINK: CAS 150322-43-3 CH$LINK: INCHIKEY DTGLZDAWLRGWQN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000344; Organic compounds; Organoheterocyclic compounds; Thienopyridines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935781.txt b/BAFG/MSBNK-BAFG-CSL26052935781.txt index bc8ede06fd0..d7dbdb12fe5 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935781.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935781.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(=O)OC1=CC2=C(S1)CCN(C2)C(C3=CC=CC=C3F)C(=O)C4CC4 CH$IUPAC: InChI=1S/C20H20FNO3S/c1-12(23)25-18-10-14-11-22(9-8-17(14)26-18)19(20(24)13-6-7-13)15-4-2-3-5-16(15)21/h2-5,10,13,19H,6-9,11H2,1H3 CH$LINK: CAS 150322-43-3 CH$LINK: INCHIKEY DTGLZDAWLRGWQN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000344; Organic compounds; Organoheterocyclic compounds; Thienopyridines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935782.txt b/BAFG/MSBNK-BAFG-CSL26052935782.txt index c2228cd6930..6e72993f3a4 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935782.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935782.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(=O)OC1=CC2=C(S1)CCN(C2)C(C3=CC=CC=C3F)C(=O)C4CC4 CH$IUPAC: InChI=1S/C20H20FNO3S/c1-12(23)25-18-10-14-11-22(9-8-17(14)26-18)19(20(24)13-6-7-13)15-4-2-3-5-16(15)21/h2-5,10,13,19H,6-9,11H2,1H3 CH$LINK: CAS 150322-43-3 CH$LINK: INCHIKEY DTGLZDAWLRGWQN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000344; Organic compounds; Organoheterocyclic compounds; Thienopyridines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935783.txt b/BAFG/MSBNK-BAFG-CSL26052935783.txt index d08260510f1..8ca81cb5b64 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935783.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935783.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(=O)OC1=CC2=C(S1)CCN(C2)C(C3=CC=CC=C3F)C(=O)C4CC4 CH$IUPAC: InChI=1S/C20H20FNO3S/c1-12(23)25-18-10-14-11-22(9-8-17(14)26-18)19(20(24)13-6-7-13)15-4-2-3-5-16(15)21/h2-5,10,13,19H,6-9,11H2,1H3 CH$LINK: CAS 150322-43-3 CH$LINK: INCHIKEY DTGLZDAWLRGWQN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000344; Organic compounds; Organoheterocyclic compounds; Thienopyridines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935784.txt b/BAFG/MSBNK-BAFG-CSL26052935784.txt index 2e310b9c769..45b3344ac04 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935784.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935784.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(=O)OC1=CC2=C(S1)CCN(C2)C(C3=CC=CC=C3F)C(=O)C4CC4 CH$IUPAC: InChI=1S/C20H20FNO3S/c1-12(23)25-18-10-14-11-22(9-8-17(14)26-18)19(20(24)13-6-7-13)15-4-2-3-5-16(15)21/h2-5,10,13,19H,6-9,11H2,1H3 CH$LINK: CAS 150322-43-3 CH$LINK: INCHIKEY DTGLZDAWLRGWQN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000344; Organic compounds; Organoheterocyclic compounds; Thienopyridines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935785.txt b/BAFG/MSBNK-BAFG-CSL26052935785.txt index 2eb4be1331d..3842b8ef73b 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935785.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935785.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(=O)OC1=CC2=C(S1)CCN(C2)C(C3=CC=CC=C3F)C(=O)C4CC4 CH$IUPAC: InChI=1S/C20H20FNO3S/c1-12(23)25-18-10-14-11-22(9-8-17(14)26-18)19(20(24)13-6-7-13)15-4-2-3-5-16(15)21/h2-5,10,13,19H,6-9,11H2,1H3 CH$LINK: CAS 150322-43-3 CH$LINK: INCHIKEY DTGLZDAWLRGWQN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000344; Organic compounds; Organoheterocyclic compounds; Thienopyridines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935786.txt b/BAFG/MSBNK-BAFG-CSL26052935786.txt index 409534d6139..2e554f7af25 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935786.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935786.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(=O)OC1=CC2=C(S1)CCN(C2)C(C3=CC=CC=C3F)C(=O)C4CC4 CH$IUPAC: InChI=1S/C20H20FNO3S/c1-12(23)25-18-10-14-11-22(9-8-17(14)26-18)19(20(24)13-6-7-13)15-4-2-3-5-16(15)21/h2-5,10,13,19H,6-9,11H2,1H3 CH$LINK: CAS 150322-43-3 CH$LINK: INCHIKEY DTGLZDAWLRGWQN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000344; Organic compounds; Organoheterocyclic compounds; Thienopyridines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935787.txt b/BAFG/MSBNK-BAFG-CSL26052935787.txt index 678eb3f5c3d..15bd82d939e 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935787.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935787.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(=O)OC1=CC2=C(S1)CCN(C2)C(C3=CC=CC=C3F)C(=O)C4CC4 CH$IUPAC: InChI=1S/C20H20FNO3S/c1-12(23)25-18-10-14-11-22(9-8-17(14)26-18)19(20(24)13-6-7-13)15-4-2-3-5-16(15)21/h2-5,10,13,19H,6-9,11H2,1H3 CH$LINK: CAS 150322-43-3 CH$LINK: INCHIKEY DTGLZDAWLRGWQN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000344; Organic compounds; Organoheterocyclic compounds; Thienopyridines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935788.txt b/BAFG/MSBNK-BAFG-CSL26052935788.txt index 9ce2fadfb1d..e52cd1d17ee 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935788.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935788.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(=O)OC1=CC2=C(S1)CCN(C2)C(C3=CC=CC=C3F)C(=O)C4CC4 CH$IUPAC: InChI=1S/C20H20FNO3S/c1-12(23)25-18-10-14-11-22(9-8-17(14)26-18)19(20(24)13-6-7-13)15-4-2-3-5-16(15)21/h2-5,10,13,19H,6-9,11H2,1H3 CH$LINK: CAS 150322-43-3 CH$LINK: INCHIKEY DTGLZDAWLRGWQN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000344; Organic compounds; Organoheterocyclic compounds; Thienopyridines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935789.txt b/BAFG/MSBNK-BAFG-CSL26052935789.txt index 421f0d107a6..d28b5805d82 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935789.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935789.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(=O)OC1=CC2=C(S1)CCN(C2)C(C3=CC=CC=C3F)C(=O)C4CC4 CH$IUPAC: InChI=1S/C20H20FNO3S/c1-12(23)25-18-10-14-11-22(9-8-17(14)26-18)19(20(24)13-6-7-13)15-4-2-3-5-16(15)21/h2-5,10,13,19H,6-9,11H2,1H3 CH$LINK: CAS 150322-43-3 CH$LINK: INCHIKEY DTGLZDAWLRGWQN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000344; Organic compounds; Organoheterocyclic compounds; Thienopyridines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935790.txt b/BAFG/MSBNK-BAFG-CSL26052935790.txt index 12af21c2691..5ec6997c15e 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935790.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935790.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(=O)OC1=CC2=C(S1)CCN(C2)C(C3=CC=CC=C3F)C(=O)C4CC4 CH$IUPAC: InChI=1S/C20H20FNO3S/c1-12(23)25-18-10-14-11-22(9-8-17(14)26-18)19(20(24)13-6-7-13)15-4-2-3-5-16(15)21/h2-5,10,13,19H,6-9,11H2,1H3 CH$LINK: CAS 150322-43-3 CH$LINK: INCHIKEY DTGLZDAWLRGWQN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000344; Organic compounds; Organoheterocyclic compounds; Thienopyridines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935791.txt b/BAFG/MSBNK-BAFG-CSL26052935791.txt index f66668ea57b..175b1c35709 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935791.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935791.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(=O)OC1=CC2=C(S1)CCN(C2)C(C3=CC=CC=C3F)C(=O)C4CC4 CH$IUPAC: InChI=1S/C20H20FNO3S/c1-12(23)25-18-10-14-11-22(9-8-17(14)26-18)19(20(24)13-6-7-13)15-4-2-3-5-16(15)21/h2-5,10,13,19H,6-9,11H2,1H3 CH$LINK: CAS 150322-43-3 CH$LINK: INCHIKEY DTGLZDAWLRGWQN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000344; Organic compounds; Organoheterocyclic compounds; Thienopyridines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935792.txt b/BAFG/MSBNK-BAFG-CSL26052935792.txt index 802d982a22d..274a18369cf 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935792.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935792.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(=O)OC1=CC2=C(S1)CCN(C2)C(C3=CC=CC=C3F)C(=O)C4CC4 CH$IUPAC: InChI=1S/C20H20FNO3S/c1-12(23)25-18-10-14-11-22(9-8-17(14)26-18)19(20(24)13-6-7-13)15-4-2-3-5-16(15)21/h2-5,10,13,19H,6-9,11H2,1H3 CH$LINK: CAS 150322-43-3 CH$LINK: INCHIKEY DTGLZDAWLRGWQN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000344; Organic compounds; Organoheterocyclic compounds; Thienopyridines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935793.txt b/BAFG/MSBNK-BAFG-CSL26052935793.txt index e66ca0dd4fa..590b1fbe6b1 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935793.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935793.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(=O)OC1=CC2=C(S1)CCN(C2)C(C3=CC=CC=C3F)C(=O)C4CC4 CH$IUPAC: InChI=1S/C20H20FNO3S/c1-12(23)25-18-10-14-11-22(9-8-17(14)26-18)19(20(24)13-6-7-13)15-4-2-3-5-16(15)21/h2-5,10,13,19H,6-9,11H2,1H3 CH$LINK: CAS 150322-43-3 CH$LINK: INCHIKEY DTGLZDAWLRGWQN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000344; Organic compounds; Organoheterocyclic compounds; Thienopyridines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935794.txt b/BAFG/MSBNK-BAFG-CSL26052935794.txt index 1906995bacf..5374860f2ae 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935794.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935794.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(=O)OC1=CC2=C(S1)CCN(C2)C(C3=CC=CC=C3F)C(=O)C4CC4 CH$IUPAC: InChI=1S/C20H20FNO3S/c1-12(23)25-18-10-14-11-22(9-8-17(14)26-18)19(20(24)13-6-7-13)15-4-2-3-5-16(15)21/h2-5,10,13,19H,6-9,11H2,1H3 CH$LINK: CAS 150322-43-3 CH$LINK: INCHIKEY DTGLZDAWLRGWQN-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000344; Organic compounds; Organoheterocyclic compounds; Thienopyridines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935795.txt b/BAFG/MSBNK-BAFG-CSL26052935795.txt index 30a2e5c162c..746fa56d1a2 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935795.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935795.txt @@ -14,6 +14,7 @@ CH$SMILES: C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)COC(=O)CCC(=O)O)O)CCC CH$IUPAC: InChI=1S/C25H32O8/c1-23-9-7-15(26)11-14(23)3-4-16-17-8-10-25(32,24(17,2)12-18(27)22(16)23)19(28)13-33-21(31)6-5-20(29)30/h7,9,11,16-18,22,27,32H,3-6,8,10,12-13H2,1-2H3,(H,29,30)/t16-,17-,18-,22+,23-,24-,25-/m0/s1 CH$LINK: CAS 2920-86-7 CH$LINK: INCHIKEY APGDTXUMTIZLCJ-CGVGKPPMSA-N +CH$LINK: ChemOnt CHEMONTID:0003569; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Pregnane steroids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935796.txt b/BAFG/MSBNK-BAFG-CSL26052935796.txt index 70a27e198e2..b4c2eb7448e 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935796.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935796.txt @@ -14,6 +14,7 @@ CH$SMILES: C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)COC(=O)CCC(=O)O)O)CCC CH$IUPAC: InChI=1S/C25H32O8/c1-23-9-7-15(26)11-14(23)3-4-16-17-8-10-25(32,24(17,2)12-18(27)22(16)23)19(28)13-33-21(31)6-5-20(29)30/h7,9,11,16-18,22,27,32H,3-6,8,10,12-13H2,1-2H3,(H,29,30)/t16-,17-,18-,22+,23-,24-,25-/m0/s1 CH$LINK: CAS 2920-86-7 CH$LINK: INCHIKEY APGDTXUMTIZLCJ-CGVGKPPMSA-N +CH$LINK: ChemOnt CHEMONTID:0003569; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Pregnane steroids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935797.txt b/BAFG/MSBNK-BAFG-CSL26052935797.txt index 7cff16d8112..6ac86c3968a 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935797.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935797.txt @@ -14,6 +14,7 @@ CH$SMILES: C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)COC(=O)CCC(=O)O)O)CCC CH$IUPAC: InChI=1S/C25H32O8/c1-23-9-7-15(26)11-14(23)3-4-16-17-8-10-25(32,24(17,2)12-18(27)22(16)23)19(28)13-33-21(31)6-5-20(29)30/h7,9,11,16-18,22,27,32H,3-6,8,10,12-13H2,1-2H3,(H,29,30)/t16-,17-,18-,22+,23-,24-,25-/m0/s1 CH$LINK: CAS 2920-86-7 CH$LINK: INCHIKEY APGDTXUMTIZLCJ-CGVGKPPMSA-N +CH$LINK: ChemOnt CHEMONTID:0003569; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Pregnane steroids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935798.txt b/BAFG/MSBNK-BAFG-CSL26052935798.txt index 27a55250770..f41f8be6c21 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935798.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935798.txt @@ -14,6 +14,7 @@ CH$SMILES: C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)COC(=O)CCC(=O)O)O)CCC CH$IUPAC: InChI=1S/C25H32O8/c1-23-9-7-15(26)11-14(23)3-4-16-17-8-10-25(32,24(17,2)12-18(27)22(16)23)19(28)13-33-21(31)6-5-20(29)30/h7,9,11,16-18,22,27,32H,3-6,8,10,12-13H2,1-2H3,(H,29,30)/t16-,17-,18-,22+,23-,24-,25-/m0/s1 CH$LINK: CAS 2920-86-7 CH$LINK: INCHIKEY APGDTXUMTIZLCJ-CGVGKPPMSA-N +CH$LINK: ChemOnt CHEMONTID:0003569; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Pregnane steroids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935799.txt b/BAFG/MSBNK-BAFG-CSL26052935799.txt index b19dbd777b7..90ee5560d03 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935799.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935799.txt @@ -14,6 +14,7 @@ CH$SMILES: C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)COC(=O)CCC(=O)O)O)CCC CH$IUPAC: InChI=1S/C25H32O8/c1-23-9-7-15(26)11-14(23)3-4-16-17-8-10-25(32,24(17,2)12-18(27)22(16)23)19(28)13-33-21(31)6-5-20(29)30/h7,9,11,16-18,22,27,32H,3-6,8,10,12-13H2,1-2H3,(H,29,30)/t16-,17-,18-,22+,23-,24-,25-/m0/s1 CH$LINK: CAS 2920-86-7 CH$LINK: INCHIKEY APGDTXUMTIZLCJ-CGVGKPPMSA-N +CH$LINK: ChemOnt CHEMONTID:0003569; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Pregnane steroids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935800.txt b/BAFG/MSBNK-BAFG-CSL26052935800.txt index dc21dd7b64a..1fd8b597209 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935800.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935800.txt @@ -14,6 +14,7 @@ CH$SMILES: C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)COC(=O)CCC(=O)O)O)CCC CH$IUPAC: InChI=1S/C25H32O8/c1-23-9-7-15(26)11-14(23)3-4-16-17-8-10-25(32,24(17,2)12-18(27)22(16)23)19(28)13-33-21(31)6-5-20(29)30/h7,9,11,16-18,22,27,32H,3-6,8,10,12-13H2,1-2H3,(H,29,30)/t16-,17-,18-,22+,23-,24-,25-/m0/s1 CH$LINK: CAS 2920-86-7 CH$LINK: INCHIKEY APGDTXUMTIZLCJ-CGVGKPPMSA-N +CH$LINK: ChemOnt CHEMONTID:0003569; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Pregnane steroids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935801.txt b/BAFG/MSBNK-BAFG-CSL26052935801.txt index 23c721624f2..54c3528fd63 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935801.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935801.txt @@ -14,6 +14,7 @@ CH$SMILES: C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)COC(=O)CCC(=O)O)O)CCC CH$IUPAC: InChI=1S/C25H32O8/c1-23-9-7-15(26)11-14(23)3-4-16-17-8-10-25(32,24(17,2)12-18(27)22(16)23)19(28)13-33-21(31)6-5-20(29)30/h7,9,11,16-18,22,27,32H,3-6,8,10,12-13H2,1-2H3,(H,29,30)/t16-,17-,18-,22+,23-,24-,25-/m0/s1 CH$LINK: CAS 2920-86-7 CH$LINK: INCHIKEY APGDTXUMTIZLCJ-CGVGKPPMSA-N +CH$LINK: ChemOnt CHEMONTID:0003569; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Pregnane steroids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935802.txt b/BAFG/MSBNK-BAFG-CSL26052935802.txt index bd8833025e3..830b1d24e86 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935802.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935802.txt @@ -14,6 +14,7 @@ CH$SMILES: C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)COC(=O)CCC(=O)O)O)CCC CH$IUPAC: InChI=1S/C25H32O8/c1-23-9-7-15(26)11-14(23)3-4-16-17-8-10-25(32,24(17,2)12-18(27)22(16)23)19(28)13-33-21(31)6-5-20(29)30/h7,9,11,16-18,22,27,32H,3-6,8,10,12-13H2,1-2H3,(H,29,30)/t16-,17-,18-,22+,23-,24-,25-/m0/s1 CH$LINK: CAS 2920-86-7 CH$LINK: INCHIKEY APGDTXUMTIZLCJ-CGVGKPPMSA-N +CH$LINK: ChemOnt CHEMONTID:0003569; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Pregnane steroids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935803.txt b/BAFG/MSBNK-BAFG-CSL26052935803.txt index 348afb73110..05dcef82acd 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935803.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935803.txt @@ -14,6 +14,7 @@ CH$SMILES: C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)COC(=O)CCC(=O)O)O)CCC CH$IUPAC: InChI=1S/C25H32O8/c1-23-9-7-15(26)11-14(23)3-4-16-17-8-10-25(32,24(17,2)12-18(27)22(16)23)19(28)13-33-21(31)6-5-20(29)30/h7,9,11,16-18,22,27,32H,3-6,8,10,12-13H2,1-2H3,(H,29,30)/t16-,17-,18-,22+,23-,24-,25-/m0/s1 CH$LINK: CAS 2920-86-7 CH$LINK: INCHIKEY APGDTXUMTIZLCJ-CGVGKPPMSA-N +CH$LINK: ChemOnt CHEMONTID:0003569; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Pregnane steroids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935804.txt b/BAFG/MSBNK-BAFG-CSL26052935804.txt index b39aab56fed..5948ea5b267 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935804.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935804.txt @@ -14,6 +14,7 @@ CH$SMILES: C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)COC(=O)CCC(=O)O)O)CCC CH$IUPAC: InChI=1S/C25H32O8/c1-23-9-7-15(26)11-14(23)3-4-16-17-8-10-25(32,24(17,2)12-18(27)22(16)23)19(28)13-33-21(31)6-5-20(29)30/h7,9,11,16-18,22,27,32H,3-6,8,10,12-13H2,1-2H3,(H,29,30)/t16-,17-,18-,22+,23-,24-,25-/m0/s1 CH$LINK: CAS 2920-86-7 CH$LINK: INCHIKEY APGDTXUMTIZLCJ-CGVGKPPMSA-N +CH$LINK: ChemOnt CHEMONTID:0003569; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Pregnane steroids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935805.txt b/BAFG/MSBNK-BAFG-CSL26052935805.txt index 064903091aa..d9ec2607d5c 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935805.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935805.txt @@ -14,6 +14,7 @@ CH$SMILES: C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)COC(=O)CCC(=O)O)O)CCC CH$IUPAC: InChI=1S/C25H32O8/c1-23-9-7-15(26)11-14(23)3-4-16-17-8-10-25(32,24(17,2)12-18(27)22(16)23)19(28)13-33-21(31)6-5-20(29)30/h7,9,11,16-18,22,27,32H,3-6,8,10,12-13H2,1-2H3,(H,29,30)/t16-,17-,18-,22+,23-,24-,25-/m0/s1 CH$LINK: CAS 2920-86-7 CH$LINK: INCHIKEY APGDTXUMTIZLCJ-CGVGKPPMSA-N +CH$LINK: ChemOnt CHEMONTID:0003569; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Pregnane steroids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935806.txt b/BAFG/MSBNK-BAFG-CSL26052935806.txt index 9e516585f55..fde55e95886 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935806.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935806.txt @@ -14,6 +14,7 @@ CH$SMILES: C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)COC(=O)CCC(=O)O)O)CCC CH$IUPAC: InChI=1S/C25H32O8/c1-23-9-7-15(26)11-14(23)3-4-16-17-8-10-25(32,24(17,2)12-18(27)22(16)23)19(28)13-33-21(31)6-5-20(29)30/h7,9,11,16-18,22,27,32H,3-6,8,10,12-13H2,1-2H3,(H,29,30)/t16-,17-,18-,22+,23-,24-,25-/m0/s1 CH$LINK: CAS 2920-86-7 CH$LINK: INCHIKEY APGDTXUMTIZLCJ-CGVGKPPMSA-N +CH$LINK: ChemOnt CHEMONTID:0003569; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Pregnane steroids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935807.txt b/BAFG/MSBNK-BAFG-CSL26052935807.txt index 5ed7109e276..d3151a45fb1 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935807.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935807.txt @@ -14,6 +14,7 @@ CH$SMILES: C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)COC(=O)CCC(=O)O)O)CCC CH$IUPAC: InChI=1S/C25H32O8/c1-23-9-7-15(26)11-14(23)3-4-16-17-8-10-25(32,24(17,2)12-18(27)22(16)23)19(28)13-33-21(31)6-5-20(29)30/h7,9,11,16-18,22,27,32H,3-6,8,10,12-13H2,1-2H3,(H,29,30)/t16-,17-,18-,22+,23-,24-,25-/m0/s1 CH$LINK: CAS 2920-86-7 CH$LINK: INCHIKEY APGDTXUMTIZLCJ-CGVGKPPMSA-N +CH$LINK: ChemOnt CHEMONTID:0003569; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Pregnane steroids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935808.txt b/BAFG/MSBNK-BAFG-CSL26052935808.txt index d4a3a300b5c..35a12c34c3b 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935808.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935808.txt @@ -14,6 +14,7 @@ CH$SMILES: C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)COC(=O)CCC(=O)O)O)CCC CH$IUPAC: InChI=1S/C25H32O8/c1-23-9-7-15(26)11-14(23)3-4-16-17-8-10-25(32,24(17,2)12-18(27)22(16)23)19(28)13-33-21(31)6-5-20(29)30/h7,9,11,16-18,22,27,32H,3-6,8,10,12-13H2,1-2H3,(H,29,30)/t16-,17-,18-,22+,23-,24-,25-/m0/s1 CH$LINK: CAS 2920-86-7 CH$LINK: INCHIKEY APGDTXUMTIZLCJ-CGVGKPPMSA-N +CH$LINK: ChemOnt CHEMONTID:0003569; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Pregnane steroids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935809.txt b/BAFG/MSBNK-BAFG-CSL26052935809.txt index e1664efa858..cfc4a6dc32e 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935809.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935809.txt @@ -14,6 +14,7 @@ CH$SMILES: C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)COC(=O)CCC(=O)O)O)CCC CH$IUPAC: InChI=1S/C25H32O8/c1-23-9-7-15(26)11-14(23)3-4-16-17-8-10-25(32,24(17,2)12-18(27)22(16)23)19(28)13-33-21(31)6-5-20(29)30/h7,9,11,16-18,22,27,32H,3-6,8,10,12-13H2,1-2H3,(H,29,30)/t16-,17-,18-,22+,23-,24-,25-/m0/s1 CH$LINK: CAS 2920-86-7 CH$LINK: INCHIKEY APGDTXUMTIZLCJ-CGVGKPPMSA-N +CH$LINK: ChemOnt CHEMONTID:0003569; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Pregnane steroids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935810.txt b/BAFG/MSBNK-BAFG-CSL26052935810.txt index 43162cdfd6a..40b332f9e47 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935810.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935810.txt @@ -14,6 +14,7 @@ CH$SMILES: C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)COC(=O)CCC(=O)O)O)CCC CH$IUPAC: InChI=1S/C25H32O8/c1-23-9-7-15(26)11-14(23)3-4-16-17-8-10-25(32,24(17,2)12-18(27)22(16)23)19(28)13-33-21(31)6-5-20(29)30/h7,9,11,16-18,22,27,32H,3-6,8,10,12-13H2,1-2H3,(H,29,30)/t16-,17-,18-,22+,23-,24-,25-/m0/s1 CH$LINK: CAS 2920-86-7 CH$LINK: INCHIKEY APGDTXUMTIZLCJ-CGVGKPPMSA-N +CH$LINK: ChemOnt CHEMONTID:0003569; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Pregnane steroids AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935811.txt b/BAFG/MSBNK-BAFG-CSL26052935811.txt index e0099c53816..ef610a82ef0 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935811.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935811.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCN1CCCC[C@H]1C(=O)NC2=C(C=CC=C2C)C CH$IUPAC: InChI=1S/C17H26N2O/c1-4-11-19-12-6-5-10-15(19)17(20)18-16-13(2)8-7-9-14(16)3/h7-9,15H,4-6,10-12H2,1-3H3,(H,18,20)/t15-/m0/s1 CH$LINK: CAS 84057-95-4 CH$LINK: INCHIKEY ZKMNUMMKYBVTFN-HNNXBMFYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935812.txt b/BAFG/MSBNK-BAFG-CSL26052935812.txt index 04f7a29b004..6538d226981 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935812.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935812.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCN1CCCC[C@H]1C(=O)NC2=C(C=CC=C2C)C CH$IUPAC: InChI=1S/C17H26N2O/c1-4-11-19-12-6-5-10-15(19)17(20)18-16-13(2)8-7-9-14(16)3/h7-9,15H,4-6,10-12H2,1-3H3,(H,18,20)/t15-/m0/s1 CH$LINK: CAS 84057-95-4 CH$LINK: INCHIKEY ZKMNUMMKYBVTFN-HNNXBMFYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935813.txt b/BAFG/MSBNK-BAFG-CSL26052935813.txt index 6f6d51c4578..53aab99e6ab 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935813.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935813.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCN1CCCC[C@H]1C(=O)NC2=C(C=CC=C2C)C CH$IUPAC: InChI=1S/C17H26N2O/c1-4-11-19-12-6-5-10-15(19)17(20)18-16-13(2)8-7-9-14(16)3/h7-9,15H,4-6,10-12H2,1-3H3,(H,18,20)/t15-/m0/s1 CH$LINK: CAS 84057-95-4 CH$LINK: INCHIKEY ZKMNUMMKYBVTFN-HNNXBMFYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935814.txt b/BAFG/MSBNK-BAFG-CSL26052935814.txt index 2eacfdb9260..c143e4fbf07 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935814.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935814.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCN1CCCC[C@H]1C(=O)NC2=C(C=CC=C2C)C CH$IUPAC: InChI=1S/C17H26N2O/c1-4-11-19-12-6-5-10-15(19)17(20)18-16-13(2)8-7-9-14(16)3/h7-9,15H,4-6,10-12H2,1-3H3,(H,18,20)/t15-/m0/s1 CH$LINK: CAS 84057-95-4 CH$LINK: INCHIKEY ZKMNUMMKYBVTFN-HNNXBMFYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935815.txt b/BAFG/MSBNK-BAFG-CSL26052935815.txt index 973c5f4cf83..c8ad6c7bf7b 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935815.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935815.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCN1CCCC[C@H]1C(=O)NC2=C(C=CC=C2C)C CH$IUPAC: InChI=1S/C17H26N2O/c1-4-11-19-12-6-5-10-15(19)17(20)18-16-13(2)8-7-9-14(16)3/h7-9,15H,4-6,10-12H2,1-3H3,(H,18,20)/t15-/m0/s1 CH$LINK: CAS 84057-95-4 CH$LINK: INCHIKEY ZKMNUMMKYBVTFN-HNNXBMFYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935816.txt b/BAFG/MSBNK-BAFG-CSL26052935816.txt index a8e89181753..d6d2a1f9ac2 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935816.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935816.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCN1CCCC[C@H]1C(=O)NC2=C(C=CC=C2C)C CH$IUPAC: InChI=1S/C17H26N2O/c1-4-11-19-12-6-5-10-15(19)17(20)18-16-13(2)8-7-9-14(16)3/h7-9,15H,4-6,10-12H2,1-3H3,(H,18,20)/t15-/m0/s1 CH$LINK: CAS 84057-95-4 CH$LINK: INCHIKEY ZKMNUMMKYBVTFN-HNNXBMFYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935817.txt b/BAFG/MSBNK-BAFG-CSL26052935817.txt index d0bf68738c9..b2024e6f290 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935817.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935817.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCN1CCCC[C@H]1C(=O)NC2=C(C=CC=C2C)C CH$IUPAC: InChI=1S/C17H26N2O/c1-4-11-19-12-6-5-10-15(19)17(20)18-16-13(2)8-7-9-14(16)3/h7-9,15H,4-6,10-12H2,1-3H3,(H,18,20)/t15-/m0/s1 CH$LINK: CAS 84057-95-4 CH$LINK: INCHIKEY ZKMNUMMKYBVTFN-HNNXBMFYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935818.txt b/BAFG/MSBNK-BAFG-CSL26052935818.txt index 414fe4a3e3e..195fc7feb58 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935818.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935818.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCN1CCCC[C@H]1C(=O)NC2=C(C=CC=C2C)C CH$IUPAC: InChI=1S/C17H26N2O/c1-4-11-19-12-6-5-10-15(19)17(20)18-16-13(2)8-7-9-14(16)3/h7-9,15H,4-6,10-12H2,1-3H3,(H,18,20)/t15-/m0/s1 CH$LINK: CAS 84057-95-4 CH$LINK: INCHIKEY ZKMNUMMKYBVTFN-HNNXBMFYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935819.txt b/BAFG/MSBNK-BAFG-CSL26052935819.txt index 8000d1cb2bc..51b6b821dae 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935819.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935819.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCN1CCCC[C@H]1C(=O)NC2=C(C=CC=C2C)C CH$IUPAC: InChI=1S/C17H26N2O/c1-4-11-19-12-6-5-10-15(19)17(20)18-16-13(2)8-7-9-14(16)3/h7-9,15H,4-6,10-12H2,1-3H3,(H,18,20)/t15-/m0/s1 CH$LINK: CAS 84057-95-4 CH$LINK: INCHIKEY ZKMNUMMKYBVTFN-HNNXBMFYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935820.txt b/BAFG/MSBNK-BAFG-CSL26052935820.txt index 8c3c9120868..5d403c901cc 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935820.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935820.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCN1CCCC[C@H]1C(=O)NC2=C(C=CC=C2C)C CH$IUPAC: InChI=1S/C17H26N2O/c1-4-11-19-12-6-5-10-15(19)17(20)18-16-13(2)8-7-9-14(16)3/h7-9,15H,4-6,10-12H2,1-3H3,(H,18,20)/t15-/m0/s1 CH$LINK: CAS 84057-95-4 CH$LINK: INCHIKEY ZKMNUMMKYBVTFN-HNNXBMFYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935821.txt b/BAFG/MSBNK-BAFG-CSL26052935821.txt index a3f71e04269..02ec0f9ef7c 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935821.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935821.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCN1CCCC[C@H]1C(=O)NC2=C(C=CC=C2C)C CH$IUPAC: InChI=1S/C17H26N2O/c1-4-11-19-12-6-5-10-15(19)17(20)18-16-13(2)8-7-9-14(16)3/h7-9,15H,4-6,10-12H2,1-3H3,(H,18,20)/t15-/m0/s1 CH$LINK: CAS 84057-95-4 CH$LINK: INCHIKEY ZKMNUMMKYBVTFN-HNNXBMFYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935822.txt b/BAFG/MSBNK-BAFG-CSL26052935822.txt index 755e58ecbe7..56d3a878206 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935822.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935822.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCN1CCCC[C@H]1C(=O)NC2=C(C=CC=C2C)C CH$IUPAC: InChI=1S/C17H26N2O/c1-4-11-19-12-6-5-10-15(19)17(20)18-16-13(2)8-7-9-14(16)3/h7-9,15H,4-6,10-12H2,1-3H3,(H,18,20)/t15-/m0/s1 CH$LINK: CAS 84057-95-4 CH$LINK: INCHIKEY ZKMNUMMKYBVTFN-HNNXBMFYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935823.txt b/BAFG/MSBNK-BAFG-CSL26052935823.txt index 74e8a9d75cf..b9a389053d6 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935823.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935823.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCN1CCCC[C@H]1C(=O)NC2=C(C=CC=C2C)C CH$IUPAC: InChI=1S/C17H26N2O/c1-4-11-19-12-6-5-10-15(19)17(20)18-16-13(2)8-7-9-14(16)3/h7-9,15H,4-6,10-12H2,1-3H3,(H,18,20)/t15-/m0/s1 CH$LINK: CAS 84057-95-4 CH$LINK: INCHIKEY ZKMNUMMKYBVTFN-HNNXBMFYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935824.txt b/BAFG/MSBNK-BAFG-CSL26052935824.txt index 88d83338b43..c88e5a4dd5b 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935824.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935824.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCN1CCCC[C@H]1C(=O)NC2=C(C=CC=C2C)C CH$IUPAC: InChI=1S/C17H26N2O/c1-4-11-19-12-6-5-10-15(19)17(20)18-16-13(2)8-7-9-14(16)3/h7-9,15H,4-6,10-12H2,1-3H3,(H,18,20)/t15-/m0/s1 CH$LINK: CAS 84057-95-4 CH$LINK: INCHIKEY ZKMNUMMKYBVTFN-HNNXBMFYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935825.txt b/BAFG/MSBNK-BAFG-CSL26052935825.txt index 39f49bd4449..7053b105c68 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935825.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935825.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCN1CCCC[C@H]1C(=O)NC2=C(C=CC=C2C)C CH$IUPAC: InChI=1S/C17H26N2O/c1-4-11-19-12-6-5-10-15(19)17(20)18-16-13(2)8-7-9-14(16)3/h7-9,15H,4-6,10-12H2,1-3H3,(H,18,20)/t15-/m0/s1 CH$LINK: CAS 84057-95-4 CH$LINK: INCHIKEY ZKMNUMMKYBVTFN-HNNXBMFYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935826.txt b/BAFG/MSBNK-BAFG-CSL26052935826.txt index e5dec731cd4..bab61d1a8e8 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935826.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935826.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCN1CCCC[C@H]1C(=O)NC2=C(C=CC=C2C)C CH$IUPAC: InChI=1S/C17H26N2O/c1-4-11-19-12-6-5-10-15(19)17(20)18-16-13(2)8-7-9-14(16)3/h7-9,15H,4-6,10-12H2,1-3H3,(H,18,20)/t15-/m0/s1 CH$LINK: CAS 84057-95-4 CH$LINK: INCHIKEY ZKMNUMMKYBVTFN-HNNXBMFYSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935827.txt b/BAFG/MSBNK-BAFG-CSL26052935827.txt index 357da894d29..013b1d7856c 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935827.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935827.txt @@ -14,6 +14,7 @@ CH$SMILES: C[C@@H](C(=O)N)NCC1=CC=C(C=C1)OCC2=CC(=CC=C2)F CH$IUPAC: InChI=1S/C17H19FN2O2/c1-12(17(19)21)20-10-13-5-7-16(8-6-13)22-11-14-3-2-4-15(18)9-14/h2-9,12,20H,10-11H2,1H3,(H2,19,21)/t12-/m0/s1 CH$LINK: CAS 133865-89-1 CH$LINK: INCHIKEY NEMGRZFTLSKBAP-LBPRGKRZSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935828.txt b/BAFG/MSBNK-BAFG-CSL26052935828.txt index 8873269eed1..2affdf8b2a6 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935828.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935828.txt @@ -14,6 +14,7 @@ CH$SMILES: C[C@@H](C(=O)N)NCC1=CC=C(C=C1)OCC2=CC(=CC=C2)F CH$IUPAC: InChI=1S/C17H19FN2O2/c1-12(17(19)21)20-10-13-5-7-16(8-6-13)22-11-14-3-2-4-15(18)9-14/h2-9,12,20H,10-11H2,1H3,(H2,19,21)/t12-/m0/s1 CH$LINK: CAS 133865-89-1 CH$LINK: INCHIKEY NEMGRZFTLSKBAP-LBPRGKRZSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935829.txt b/BAFG/MSBNK-BAFG-CSL26052935829.txt index a62f3e5cf94..117a06c4077 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935829.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935829.txt @@ -14,6 +14,7 @@ CH$SMILES: C[C@@H](C(=O)N)NCC1=CC=C(C=C1)OCC2=CC(=CC=C2)F CH$IUPAC: InChI=1S/C17H19FN2O2/c1-12(17(19)21)20-10-13-5-7-16(8-6-13)22-11-14-3-2-4-15(18)9-14/h2-9,12,20H,10-11H2,1H3,(H2,19,21)/t12-/m0/s1 CH$LINK: CAS 133865-89-1 CH$LINK: INCHIKEY NEMGRZFTLSKBAP-LBPRGKRZSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935830.txt b/BAFG/MSBNK-BAFG-CSL26052935830.txt index 4ff59208bbd..fff9dec4b0f 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935830.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935830.txt @@ -14,6 +14,7 @@ CH$SMILES: C[C@@H](C(=O)N)NCC1=CC=C(C=C1)OCC2=CC(=CC=C2)F CH$IUPAC: InChI=1S/C17H19FN2O2/c1-12(17(19)21)20-10-13-5-7-16(8-6-13)22-11-14-3-2-4-15(18)9-14/h2-9,12,20H,10-11H2,1H3,(H2,19,21)/t12-/m0/s1 CH$LINK: CAS 133865-89-1 CH$LINK: INCHIKEY NEMGRZFTLSKBAP-LBPRGKRZSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935831.txt b/BAFG/MSBNK-BAFG-CSL26052935831.txt index ac9950542af..9aaf45ae4ff 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935831.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935831.txt @@ -14,6 +14,7 @@ CH$SMILES: C[C@@H](C(=O)N)NCC1=CC=C(C=C1)OCC2=CC(=CC=C2)F CH$IUPAC: InChI=1S/C17H19FN2O2/c1-12(17(19)21)20-10-13-5-7-16(8-6-13)22-11-14-3-2-4-15(18)9-14/h2-9,12,20H,10-11H2,1H3,(H2,19,21)/t12-/m0/s1 CH$LINK: CAS 133865-89-1 CH$LINK: INCHIKEY NEMGRZFTLSKBAP-LBPRGKRZSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935832.txt b/BAFG/MSBNK-BAFG-CSL26052935832.txt index 03bcc28fc78..be01d2af208 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935832.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935832.txt @@ -14,6 +14,7 @@ CH$SMILES: C[C@@H](C(=O)N)NCC1=CC=C(C=C1)OCC2=CC(=CC=C2)F CH$IUPAC: InChI=1S/C17H19FN2O2/c1-12(17(19)21)20-10-13-5-7-16(8-6-13)22-11-14-3-2-4-15(18)9-14/h2-9,12,20H,10-11H2,1H3,(H2,19,21)/t12-/m0/s1 CH$LINK: CAS 133865-89-1 CH$LINK: INCHIKEY NEMGRZFTLSKBAP-LBPRGKRZSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935833.txt b/BAFG/MSBNK-BAFG-CSL26052935833.txt index b5eedd334b7..f3df5972b9c 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935833.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935833.txt @@ -14,6 +14,7 @@ CH$SMILES: C[C@@H](C(=O)N)NCC1=CC=C(C=C1)OCC2=CC(=CC=C2)F CH$IUPAC: InChI=1S/C17H19FN2O2/c1-12(17(19)21)20-10-13-5-7-16(8-6-13)22-11-14-3-2-4-15(18)9-14/h2-9,12,20H,10-11H2,1H3,(H2,19,21)/t12-/m0/s1 CH$LINK: CAS 133865-89-1 CH$LINK: INCHIKEY NEMGRZFTLSKBAP-LBPRGKRZSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935834.txt b/BAFG/MSBNK-BAFG-CSL26052935834.txt index 1a6fd02f884..707cfa9fc29 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935834.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935834.txt @@ -14,6 +14,7 @@ CH$SMILES: C[C@@H](C(=O)N)NCC1=CC=C(C=C1)OCC2=CC(=CC=C2)F CH$IUPAC: InChI=1S/C17H19FN2O2/c1-12(17(19)21)20-10-13-5-7-16(8-6-13)22-11-14-3-2-4-15(18)9-14/h2-9,12,20H,10-11H2,1H3,(H2,19,21)/t12-/m0/s1 CH$LINK: CAS 133865-89-1 CH$LINK: INCHIKEY NEMGRZFTLSKBAP-LBPRGKRZSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935835.txt b/BAFG/MSBNK-BAFG-CSL26052935835.txt index 99d94c4328d..5ce2e05fd2c 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935835.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935835.txt @@ -14,6 +14,7 @@ CH$SMILES: C[C@@H](C(=O)N)NCC1=CC=C(C=C1)OCC2=CC(=CC=C2)F CH$IUPAC: InChI=1S/C17H19FN2O2/c1-12(17(19)21)20-10-13-5-7-16(8-6-13)22-11-14-3-2-4-15(18)9-14/h2-9,12,20H,10-11H2,1H3,(H2,19,21)/t12-/m0/s1 CH$LINK: CAS 133865-89-1 CH$LINK: INCHIKEY NEMGRZFTLSKBAP-LBPRGKRZSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935836.txt b/BAFG/MSBNK-BAFG-CSL26052935836.txt index ef21b987fce..bb88a60045b 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935836.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935836.txt @@ -14,6 +14,7 @@ CH$SMILES: C[C@@H](C(=O)N)NCC1=CC=C(C=C1)OCC2=CC(=CC=C2)F CH$IUPAC: InChI=1S/C17H19FN2O2/c1-12(17(19)21)20-10-13-5-7-16(8-6-13)22-11-14-3-2-4-15(18)9-14/h2-9,12,20H,10-11H2,1H3,(H2,19,21)/t12-/m0/s1 CH$LINK: CAS 133865-89-1 CH$LINK: INCHIKEY NEMGRZFTLSKBAP-LBPRGKRZSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935837.txt b/BAFG/MSBNK-BAFG-CSL26052935837.txt index c35169caecc..48e0a2ff75b 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935837.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935837.txt @@ -14,6 +14,7 @@ CH$SMILES: C[C@@H](C(=O)N)NCC1=CC=C(C=C1)OCC2=CC(=CC=C2)F CH$IUPAC: InChI=1S/C17H19FN2O2/c1-12(17(19)21)20-10-13-5-7-16(8-6-13)22-11-14-3-2-4-15(18)9-14/h2-9,12,20H,10-11H2,1H3,(H2,19,21)/t12-/m0/s1 CH$LINK: CAS 133865-89-1 CH$LINK: INCHIKEY NEMGRZFTLSKBAP-LBPRGKRZSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935838.txt b/BAFG/MSBNK-BAFG-CSL26052935838.txt index e2b6f23f141..5310b7aeca3 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935838.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935838.txt @@ -14,6 +14,7 @@ CH$SMILES: C[C@@H](C(=O)N)NCC1=CC=C(C=C1)OCC2=CC(=CC=C2)F CH$IUPAC: InChI=1S/C17H19FN2O2/c1-12(17(19)21)20-10-13-5-7-16(8-6-13)22-11-14-3-2-4-15(18)9-14/h2-9,12,20H,10-11H2,1H3,(H2,19,21)/t12-/m0/s1 CH$LINK: CAS 133865-89-1 CH$LINK: INCHIKEY NEMGRZFTLSKBAP-LBPRGKRZSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935839.txt b/BAFG/MSBNK-BAFG-CSL26052935839.txt index 923a4ec81ef..6888650977f 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935839.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935839.txt @@ -14,6 +14,7 @@ CH$SMILES: C[C@@H](C(=O)N)NCC1=CC=C(C=C1)OCC2=CC(=CC=C2)F CH$IUPAC: InChI=1S/C17H19FN2O2/c1-12(17(19)21)20-10-13-5-7-16(8-6-13)22-11-14-3-2-4-15(18)9-14/h2-9,12,20H,10-11H2,1H3,(H2,19,21)/t12-/m0/s1 CH$LINK: CAS 133865-89-1 CH$LINK: INCHIKEY NEMGRZFTLSKBAP-LBPRGKRZSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935840.txt b/BAFG/MSBNK-BAFG-CSL26052935840.txt index 1ea064be89d..fa7bb90f712 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935840.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935840.txt @@ -14,6 +14,7 @@ CH$SMILES: C[C@@H](C(=O)N)NCC1=CC=C(C=C1)OCC2=CC(=CC=C2)F CH$IUPAC: InChI=1S/C17H19FN2O2/c1-12(17(19)21)20-10-13-5-7-16(8-6-13)22-11-14-3-2-4-15(18)9-14/h2-9,12,20H,10-11H2,1H3,(H2,19,21)/t12-/m0/s1 CH$LINK: CAS 133865-89-1 CH$LINK: INCHIKEY NEMGRZFTLSKBAP-LBPRGKRZSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935841.txt b/BAFG/MSBNK-BAFG-CSL26052935841.txt index 5ed82175670..df2f53434a5 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935841.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935841.txt @@ -14,6 +14,7 @@ CH$SMILES: C[C@@H](C(=O)N)NCC1=CC=C(C=C1)OCC2=CC(=CC=C2)F CH$IUPAC: InChI=1S/C17H19FN2O2/c1-12(17(19)21)20-10-13-5-7-16(8-6-13)22-11-14-3-2-4-15(18)9-14/h2-9,12,20H,10-11H2,1H3,(H2,19,21)/t12-/m0/s1 CH$LINK: CAS 133865-89-1 CH$LINK: INCHIKEY NEMGRZFTLSKBAP-LBPRGKRZSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935842.txt b/BAFG/MSBNK-BAFG-CSL26052935842.txt index 5f9ec30f42f..1cf790d33fc 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935842.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935842.txt @@ -14,6 +14,7 @@ CH$SMILES: C[C@@H](C(=O)N)NCC1=CC=C(C=C1)OCC2=CC(=CC=C2)F CH$IUPAC: InChI=1S/C17H19FN2O2/c1-12(17(19)21)20-10-13-5-7-16(8-6-13)22-11-14-3-2-4-15(18)9-14/h2-9,12,20H,10-11H2,1H3,(H2,19,21)/t12-/m0/s1 CH$LINK: CAS 133865-89-1 CH$LINK: INCHIKEY NEMGRZFTLSKBAP-LBPRGKRZSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935843.txt b/BAFG/MSBNK-BAFG-CSL26052935843.txt index 13bddf35cd6..4c5d707f446 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935843.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935843.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(=O)S[C@@H]1CC2=CC(=O)CC[C@@]2([C@@H]3[C@@H]1[C@@H]4CC[C@]5([C@]4(C CH$IUPAC: InChI=1S/C24H32O4S/c1-14(25)29-19-13-15-12-16(26)4-8-22(15,2)17-5-9-23(3)18(21(17)19)6-10-24(23)11-7-20(27)28-24/h12,17-19,21H,4-11,13H2,1-3H3/t17-,18-,19+,21+,22-,23-,24+/m0/s1 CH$LINK: CAS 52-01-7 CH$LINK: INCHIKEY LXMSZDCAJNLERA-ZHYRCANASA-N +CH$LINK: ChemOnt CHEMONTID:0001125; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Steroid lactones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935844.txt b/BAFG/MSBNK-BAFG-CSL26052935844.txt index edaa91d42e0..d49144f20b0 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935844.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935844.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(=O)S[C@@H]1CC2=CC(=O)CC[C@@]2([C@@H]3[C@@H]1[C@@H]4CC[C@]5([C@]4(C CH$IUPAC: InChI=1S/C24H32O4S/c1-14(25)29-19-13-15-12-16(26)4-8-22(15,2)17-5-9-23(3)18(21(17)19)6-10-24(23)11-7-20(27)28-24/h12,17-19,21H,4-11,13H2,1-3H3/t17-,18-,19+,21+,22-,23-,24+/m0/s1 CH$LINK: CAS 52-01-7 CH$LINK: INCHIKEY LXMSZDCAJNLERA-ZHYRCANASA-N +CH$LINK: ChemOnt CHEMONTID:0001125; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Steroid lactones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935845.txt b/BAFG/MSBNK-BAFG-CSL26052935845.txt index cc7986383b0..3360dcb0dd2 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935845.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935845.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(=O)S[C@@H]1CC2=CC(=O)CC[C@@]2([C@@H]3[C@@H]1[C@@H]4CC[C@]5([C@]4(C CH$IUPAC: InChI=1S/C24H32O4S/c1-14(25)29-19-13-15-12-16(26)4-8-22(15,2)17-5-9-23(3)18(21(17)19)6-10-24(23)11-7-20(27)28-24/h12,17-19,21H,4-11,13H2,1-3H3/t17-,18-,19+,21+,22-,23-,24+/m0/s1 CH$LINK: CAS 52-01-7 CH$LINK: INCHIKEY LXMSZDCAJNLERA-ZHYRCANASA-N +CH$LINK: ChemOnt CHEMONTID:0001125; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Steroid lactones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935846.txt b/BAFG/MSBNK-BAFG-CSL26052935846.txt index c3f7b7a29b3..a4ef9c7e72b 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935846.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935846.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(=O)S[C@@H]1CC2=CC(=O)CC[C@@]2([C@@H]3[C@@H]1[C@@H]4CC[C@]5([C@]4(C CH$IUPAC: InChI=1S/C24H32O4S/c1-14(25)29-19-13-15-12-16(26)4-8-22(15,2)17-5-9-23(3)18(21(17)19)6-10-24(23)11-7-20(27)28-24/h12,17-19,21H,4-11,13H2,1-3H3/t17-,18-,19+,21+,22-,23-,24+/m0/s1 CH$LINK: CAS 52-01-7 CH$LINK: INCHIKEY LXMSZDCAJNLERA-ZHYRCANASA-N +CH$LINK: ChemOnt CHEMONTID:0001125; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Steroid lactones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935847.txt b/BAFG/MSBNK-BAFG-CSL26052935847.txt index 40f92d430a1..59d3a38f710 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935847.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935847.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(=O)S[C@@H]1CC2=CC(=O)CC[C@@]2([C@@H]3[C@@H]1[C@@H]4CC[C@]5([C@]4(C CH$IUPAC: InChI=1S/C24H32O4S/c1-14(25)29-19-13-15-12-16(26)4-8-22(15,2)17-5-9-23(3)18(21(17)19)6-10-24(23)11-7-20(27)28-24/h12,17-19,21H,4-11,13H2,1-3H3/t17-,18-,19+,21+,22-,23-,24+/m0/s1 CH$LINK: CAS 52-01-7 CH$LINK: INCHIKEY LXMSZDCAJNLERA-ZHYRCANASA-N +CH$LINK: ChemOnt CHEMONTID:0001125; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Steroid lactones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935848.txt b/BAFG/MSBNK-BAFG-CSL26052935848.txt index 690323c9c3d..1f28ea8e4d2 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935848.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935848.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(=O)S[C@@H]1CC2=CC(=O)CC[C@@]2([C@@H]3[C@@H]1[C@@H]4CC[C@]5([C@]4(C CH$IUPAC: InChI=1S/C24H32O4S/c1-14(25)29-19-13-15-12-16(26)4-8-22(15,2)17-5-9-23(3)18(21(17)19)6-10-24(23)11-7-20(27)28-24/h12,17-19,21H,4-11,13H2,1-3H3/t17-,18-,19+,21+,22-,23-,24+/m0/s1 CH$LINK: CAS 52-01-7 CH$LINK: INCHIKEY LXMSZDCAJNLERA-ZHYRCANASA-N +CH$LINK: ChemOnt CHEMONTID:0001125; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Steroid lactones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935849.txt b/BAFG/MSBNK-BAFG-CSL26052935849.txt index e7624c124cc..bae031ec6ef 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935849.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935849.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(=O)S[C@@H]1CC2=CC(=O)CC[C@@]2([C@@H]3[C@@H]1[C@@H]4CC[C@]5([C@]4(C CH$IUPAC: InChI=1S/C24H32O4S/c1-14(25)29-19-13-15-12-16(26)4-8-22(15,2)17-5-9-23(3)18(21(17)19)6-10-24(23)11-7-20(27)28-24/h12,17-19,21H,4-11,13H2,1-3H3/t17-,18-,19+,21+,22-,23-,24+/m0/s1 CH$LINK: CAS 52-01-7 CH$LINK: INCHIKEY LXMSZDCAJNLERA-ZHYRCANASA-N +CH$LINK: ChemOnt CHEMONTID:0001125; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Steroid lactones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935850.txt b/BAFG/MSBNK-BAFG-CSL26052935850.txt index 82a69f0d23b..3e64a08aed4 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935850.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935850.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(=O)S[C@@H]1CC2=CC(=O)CC[C@@]2([C@@H]3[C@@H]1[C@@H]4CC[C@]5([C@]4(C CH$IUPAC: InChI=1S/C24H32O4S/c1-14(25)29-19-13-15-12-16(26)4-8-22(15,2)17-5-9-23(3)18(21(17)19)6-10-24(23)11-7-20(27)28-24/h12,17-19,21H,4-11,13H2,1-3H3/t17-,18-,19+,21+,22-,23-,24+/m0/s1 CH$LINK: CAS 52-01-7 CH$LINK: INCHIKEY LXMSZDCAJNLERA-ZHYRCANASA-N +CH$LINK: ChemOnt CHEMONTID:0001125; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Steroid lactones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935851.txt b/BAFG/MSBNK-BAFG-CSL26052935851.txt index 8b575f2f047..0d26caa4c82 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935851.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935851.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(=O)S[C@@H]1CC2=CC(=O)CC[C@@]2([C@@H]3[C@@H]1[C@@H]4CC[C@]5([C@]4(C CH$IUPAC: InChI=1S/C24H32O4S/c1-14(25)29-19-13-15-12-16(26)4-8-22(15,2)17-5-9-23(3)18(21(17)19)6-10-24(23)11-7-20(27)28-24/h12,17-19,21H,4-11,13H2,1-3H3/t17-,18-,19+,21+,22-,23-,24+/m0/s1 CH$LINK: CAS 52-01-7 CH$LINK: INCHIKEY LXMSZDCAJNLERA-ZHYRCANASA-N +CH$LINK: ChemOnt CHEMONTID:0001125; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Steroid lactones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935852.txt b/BAFG/MSBNK-BAFG-CSL26052935852.txt index 93e56ebe9d7..e36ff72cf95 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935852.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935852.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(=O)S[C@@H]1CC2=CC(=O)CC[C@@]2([C@@H]3[C@@H]1[C@@H]4CC[C@]5([C@]4(C CH$IUPAC: InChI=1S/C24H32O4S/c1-14(25)29-19-13-15-12-16(26)4-8-22(15,2)17-5-9-23(3)18(21(17)19)6-10-24(23)11-7-20(27)28-24/h12,17-19,21H,4-11,13H2,1-3H3/t17-,18-,19+,21+,22-,23-,24+/m0/s1 CH$LINK: CAS 52-01-7 CH$LINK: INCHIKEY LXMSZDCAJNLERA-ZHYRCANASA-N +CH$LINK: ChemOnt CHEMONTID:0001125; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Steroid lactones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935853.txt b/BAFG/MSBNK-BAFG-CSL26052935853.txt index 61c40ee2f75..dbff6b14226 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935853.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935853.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(=O)S[C@@H]1CC2=CC(=O)CC[C@@]2([C@@H]3[C@@H]1[C@@H]4CC[C@]5([C@]4(C CH$IUPAC: InChI=1S/C24H32O4S/c1-14(25)29-19-13-15-12-16(26)4-8-22(15,2)17-5-9-23(3)18(21(17)19)6-10-24(23)11-7-20(27)28-24/h12,17-19,21H,4-11,13H2,1-3H3/t17-,18-,19+,21+,22-,23-,24+/m0/s1 CH$LINK: CAS 52-01-7 CH$LINK: INCHIKEY LXMSZDCAJNLERA-ZHYRCANASA-N +CH$LINK: ChemOnt CHEMONTID:0001125; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Steroid lactones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935854.txt b/BAFG/MSBNK-BAFG-CSL26052935854.txt index 6d34bf03c3f..8392c23da9c 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935854.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935854.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(=O)S[C@@H]1CC2=CC(=O)CC[C@@]2([C@@H]3[C@@H]1[C@@H]4CC[C@]5([C@]4(C CH$IUPAC: InChI=1S/C24H32O4S/c1-14(25)29-19-13-15-12-16(26)4-8-22(15,2)17-5-9-23(3)18(21(17)19)6-10-24(23)11-7-20(27)28-24/h12,17-19,21H,4-11,13H2,1-3H3/t17-,18-,19+,21+,22-,23-,24+/m0/s1 CH$LINK: CAS 52-01-7 CH$LINK: INCHIKEY LXMSZDCAJNLERA-ZHYRCANASA-N +CH$LINK: ChemOnt CHEMONTID:0001125; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Steroid lactones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935855.txt b/BAFG/MSBNK-BAFG-CSL26052935855.txt index c7e9d317203..d43a6780dbc 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935855.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935855.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(=O)S[C@@H]1CC2=CC(=O)CC[C@@]2([C@@H]3[C@@H]1[C@@H]4CC[C@]5([C@]4(C CH$IUPAC: InChI=1S/C24H32O4S/c1-14(25)29-19-13-15-12-16(26)4-8-22(15,2)17-5-9-23(3)18(21(17)19)6-10-24(23)11-7-20(27)28-24/h12,17-19,21H,4-11,13H2,1-3H3/t17-,18-,19+,21+,22-,23-,24+/m0/s1 CH$LINK: CAS 52-01-7 CH$LINK: INCHIKEY LXMSZDCAJNLERA-ZHYRCANASA-N +CH$LINK: ChemOnt CHEMONTID:0001125; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Steroid lactones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935856.txt b/BAFG/MSBNK-BAFG-CSL26052935856.txt index 8e4b99abd5b..322f39e6fbb 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935856.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935856.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(=O)S[C@@H]1CC2=CC(=O)CC[C@@]2([C@@H]3[C@@H]1[C@@H]4CC[C@]5([C@]4(C CH$IUPAC: InChI=1S/C24H32O4S/c1-14(25)29-19-13-15-12-16(26)4-8-22(15,2)17-5-9-23(3)18(21(17)19)6-10-24(23)11-7-20(27)28-24/h12,17-19,21H,4-11,13H2,1-3H3/t17-,18-,19+,21+,22-,23-,24+/m0/s1 CH$LINK: CAS 52-01-7 CH$LINK: INCHIKEY LXMSZDCAJNLERA-ZHYRCANASA-N +CH$LINK: ChemOnt CHEMONTID:0001125; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Steroid lactones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935857.txt b/BAFG/MSBNK-BAFG-CSL26052935857.txt index 51a04b39562..eab55343972 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935857.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935857.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(=O)S[C@@H]1CC2=CC(=O)CC[C@@]2([C@@H]3[C@@H]1[C@@H]4CC[C@]5([C@]4(C CH$IUPAC: InChI=1S/C24H32O4S/c1-14(25)29-19-13-15-12-16(26)4-8-22(15,2)17-5-9-23(3)18(21(17)19)6-10-24(23)11-7-20(27)28-24/h12,17-19,21H,4-11,13H2,1-3H3/t17-,18-,19+,21+,22-,23-,24+/m0/s1 CH$LINK: CAS 52-01-7 CH$LINK: INCHIKEY LXMSZDCAJNLERA-ZHYRCANASA-N +CH$LINK: ChemOnt CHEMONTID:0001125; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Steroid lactones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935858.txt b/BAFG/MSBNK-BAFG-CSL26052935858.txt index 5ec86f7236f..961fa74e349 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935858.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935858.txt @@ -14,6 +14,7 @@ CH$SMILES: CC(=O)S[C@@H]1CC2=CC(=O)CC[C@@]2([C@@H]3[C@@H]1[C@@H]4CC[C@]5([C@]4(C CH$IUPAC: InChI=1S/C24H32O4S/c1-14(25)29-19-13-15-12-16(26)4-8-22(15,2)17-5-9-23(3)18(21(17)19)6-10-24(23)11-7-20(27)28-24/h12,17-19,21H,4-11,13H2,1-3H3/t17-,18-,19+,21+,22-,23-,24+/m0/s1 CH$LINK: CAS 52-01-7 CH$LINK: INCHIKEY LXMSZDCAJNLERA-ZHYRCANASA-N +CH$LINK: ChemOnt CHEMONTID:0001125; Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Steroid lactones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935859.txt b/BAFG/MSBNK-BAFG-CSL26052935859.txt index c450488035b..f204ceb48ad 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935859.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935859.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1([C@@H](N2[C@H](S1(=O)=O)CC2=O)C(=O)O)C CH$IUPAC: InChI=1S/C8H11NO5S/c1-8(2)6(7(11)12)9-4(10)3-5(9)15(8,13)14/h5-6H,3H2,1-2H3,(H,11,12)/t5-,6+/m1/s1 CH$LINK: CAS 68373-14-8 CH$LINK: INCHIKEY FKENQMMABCRJMK-RITPCOANSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935860.txt b/BAFG/MSBNK-BAFG-CSL26052935860.txt index 31e8a2e6893..9069e09fe42 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935860.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935860.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1([C@@H](N2[C@H](S1(=O)=O)CC2=O)C(=O)O)C CH$IUPAC: InChI=1S/C8H11NO5S/c1-8(2)6(7(11)12)9-4(10)3-5(9)15(8,13)14/h5-6H,3H2,1-2H3,(H,11,12)/t5-,6+/m1/s1 CH$LINK: CAS 68373-14-8 CH$LINK: INCHIKEY FKENQMMABCRJMK-RITPCOANSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935861.txt b/BAFG/MSBNK-BAFG-CSL26052935861.txt index 3fd98e6f0a8..2150579e1a9 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935861.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935861.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1([C@@H](N2[C@H](S1(=O)=O)CC2=O)C(=O)O)C CH$IUPAC: InChI=1S/C8H11NO5S/c1-8(2)6(7(11)12)9-4(10)3-5(9)15(8,13)14/h5-6H,3H2,1-2H3,(H,11,12)/t5-,6+/m1/s1 CH$LINK: CAS 68373-14-8 CH$LINK: INCHIKEY FKENQMMABCRJMK-RITPCOANSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935862.txt b/BAFG/MSBNK-BAFG-CSL26052935862.txt index 8fa964ab02e..0cc2a8363ba 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935862.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935862.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1([C@@H](N2[C@H](S1(=O)=O)CC2=O)C(=O)O)C CH$IUPAC: InChI=1S/C8H11NO5S/c1-8(2)6(7(11)12)9-4(10)3-5(9)15(8,13)14/h5-6H,3H2,1-2H3,(H,11,12)/t5-,6+/m1/s1 CH$LINK: CAS 68373-14-8 CH$LINK: INCHIKEY FKENQMMABCRJMK-RITPCOANSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935863.txt b/BAFG/MSBNK-BAFG-CSL26052935863.txt index 462def77f30..7b1317a97d3 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935863.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935863.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1([C@@H](N2[C@H](S1(=O)=O)CC2=O)C(=O)O)C CH$IUPAC: InChI=1S/C8H11NO5S/c1-8(2)6(7(11)12)9-4(10)3-5(9)15(8,13)14/h5-6H,3H2,1-2H3,(H,11,12)/t5-,6+/m1/s1 CH$LINK: CAS 68373-14-8 CH$LINK: INCHIKEY FKENQMMABCRJMK-RITPCOANSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935864.txt b/BAFG/MSBNK-BAFG-CSL26052935864.txt index 57dcc5742f4..238bb12ae72 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935864.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935864.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1([C@@H](N2[C@H](S1(=O)=O)CC2=O)C(=O)O)C CH$IUPAC: InChI=1S/C8H11NO5S/c1-8(2)6(7(11)12)9-4(10)3-5(9)15(8,13)14/h5-6H,3H2,1-2H3,(H,11,12)/t5-,6+/m1/s1 CH$LINK: CAS 68373-14-8 CH$LINK: INCHIKEY FKENQMMABCRJMK-RITPCOANSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935865.txt b/BAFG/MSBNK-BAFG-CSL26052935865.txt index 3dd675ea28d..f910d864c4a 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935865.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935865.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1([C@@H](N2[C@H](S1(=O)=O)CC2=O)C(=O)O)C CH$IUPAC: InChI=1S/C8H11NO5S/c1-8(2)6(7(11)12)9-4(10)3-5(9)15(8,13)14/h5-6H,3H2,1-2H3,(H,11,12)/t5-,6+/m1/s1 CH$LINK: CAS 68373-14-8 CH$LINK: INCHIKEY FKENQMMABCRJMK-RITPCOANSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935866.txt b/BAFG/MSBNK-BAFG-CSL26052935866.txt index 412cc8c4a89..c698371a732 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935866.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935866.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1([C@@H](N2[C@H](S1(=O)=O)CC2=O)C(=O)O)C CH$IUPAC: InChI=1S/C8H11NO5S/c1-8(2)6(7(11)12)9-4(10)3-5(9)15(8,13)14/h5-6H,3H2,1-2H3,(H,11,12)/t5-,6+/m1/s1 CH$LINK: CAS 68373-14-8 CH$LINK: INCHIKEY FKENQMMABCRJMK-RITPCOANSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935867.txt b/BAFG/MSBNK-BAFG-CSL26052935867.txt index 01f8db2ee7f..62465a9f5a0 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935867.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935867.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1([C@@H](N2[C@H](S1(=O)=O)CC2=O)C(=O)O)C CH$IUPAC: InChI=1S/C8H11NO5S/c1-8(2)6(7(11)12)9-4(10)3-5(9)15(8,13)14/h5-6H,3H2,1-2H3,(H,11,12)/t5-,6+/m1/s1 CH$LINK: CAS 68373-14-8 CH$LINK: INCHIKEY FKENQMMABCRJMK-RITPCOANSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935868.txt b/BAFG/MSBNK-BAFG-CSL26052935868.txt index 0a0bc34f8d8..288a19c246b 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935868.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935868.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1([C@@H](N2[C@H](S1(=O)=O)CC2=O)C(=O)O)C CH$IUPAC: InChI=1S/C8H11NO5S/c1-8(2)6(7(11)12)9-4(10)3-5(9)15(8,13)14/h5-6H,3H2,1-2H3,(H,11,12)/t5-,6+/m1/s1 CH$LINK: CAS 68373-14-8 CH$LINK: INCHIKEY FKENQMMABCRJMK-RITPCOANSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935869.txt b/BAFG/MSBNK-BAFG-CSL26052935869.txt index 9a62257ff93..7326bc1f9d6 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935869.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935869.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1([C@@H](N2[C@H](S1(=O)=O)CC2=O)C(=O)O)C CH$IUPAC: InChI=1S/C8H11NO5S/c1-8(2)6(7(11)12)9-4(10)3-5(9)15(8,13)14/h5-6H,3H2,1-2H3,(H,11,12)/t5-,6+/m1/s1 CH$LINK: CAS 68373-14-8 CH$LINK: INCHIKEY FKENQMMABCRJMK-RITPCOANSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935870.txt b/BAFG/MSBNK-BAFG-CSL26052935870.txt index 612d9723bc3..95103730b96 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935870.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935870.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1([C@@H](N2[C@H](S1(=O)=O)CC2=O)C(=O)O)C CH$IUPAC: InChI=1S/C8H11NO5S/c1-8(2)6(7(11)12)9-4(10)3-5(9)15(8,13)14/h5-6H,3H2,1-2H3,(H,11,12)/t5-,6+/m1/s1 CH$LINK: CAS 68373-14-8 CH$LINK: INCHIKEY FKENQMMABCRJMK-RITPCOANSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935871.txt b/BAFG/MSBNK-BAFG-CSL26052935871.txt index b781575d6d9..67c91ddb05a 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935871.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935871.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1([C@@H](N2[C@H](S1(=O)=O)CC2=O)C(=O)O)C CH$IUPAC: InChI=1S/C8H11NO5S/c1-8(2)6(7(11)12)9-4(10)3-5(9)15(8,13)14/h5-6H,3H2,1-2H3,(H,11,12)/t5-,6+/m1/s1 CH$LINK: CAS 68373-14-8 CH$LINK: INCHIKEY FKENQMMABCRJMK-RITPCOANSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935872.txt b/BAFG/MSBNK-BAFG-CSL26052935872.txt index 0449ac348e5..84f1c8e4b66 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935872.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935872.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1([C@@H](N2[C@H](S1(=O)=O)CC2=O)C(=O)O)C CH$IUPAC: InChI=1S/C8H11NO5S/c1-8(2)6(7(11)12)9-4(10)3-5(9)15(8,13)14/h5-6H,3H2,1-2H3,(H,11,12)/t5-,6+/m1/s1 CH$LINK: CAS 68373-14-8 CH$LINK: INCHIKEY FKENQMMABCRJMK-RITPCOANSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935873.txt b/BAFG/MSBNK-BAFG-CSL26052935873.txt index b4f85ed6892..c2a471f036e 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935873.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935873.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1([C@@H](N2[C@H](S1(=O)=O)CC2=O)C(=O)O)C CH$IUPAC: InChI=1S/C8H11NO5S/c1-8(2)6(7(11)12)9-4(10)3-5(9)15(8,13)14/h5-6H,3H2,1-2H3,(H,11,12)/t5-,6+/m1/s1 CH$LINK: CAS 68373-14-8 CH$LINK: INCHIKEY FKENQMMABCRJMK-RITPCOANSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935874.txt b/BAFG/MSBNK-BAFG-CSL26052935874.txt index f69524cd38b..e595637f45e 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935874.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935874.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1([C@@H](N2[C@H](S1(=O)=O)CC2=O)C(=O)O)C CH$IUPAC: InChI=1S/C8H11NO5S/c1-8(2)6(7(11)12)9-4(10)3-5(9)15(8,13)14/h5-6H,3H2,1-2H3,(H,11,12)/t5-,6+/m1/s1 CH$LINK: CAS 68373-14-8 CH$LINK: INCHIKEY FKENQMMABCRJMK-RITPCOANSA-N +CH$LINK: ChemOnt CHEMONTID:0000013; Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Amino acids, peptides, and analogues AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935875.txt b/BAFG/MSBNK-BAFG-CSL26052935875.txt index ca170a2fe60..56308618318 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935875.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935875.txt @@ -14,6 +14,7 @@ CH$SMILES: CNS(=O)(=O)CC1=CC2=C(C=C1)NC=C2CCN(C)C CH$IUPAC: InChI=1S/C14H21N3O2S/c1-15-20(18,19)10-11-4-5-14-13(8-11)12(9-16-14)6-7-17(2)3/h4-5,8-9,15-16H,6-7,10H2,1-3H3 CH$LINK: CAS 103628-46-2 CH$LINK: INCHIKEY KQKPFRSPSRPDEB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000183; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Tryptamines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935876.txt b/BAFG/MSBNK-BAFG-CSL26052935876.txt index a2900a746c2..8dc7ad3b480 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935876.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935876.txt @@ -14,6 +14,7 @@ CH$SMILES: CNS(=O)(=O)CC1=CC2=C(C=C1)NC=C2CCN(C)C CH$IUPAC: InChI=1S/C14H21N3O2S/c1-15-20(18,19)10-11-4-5-14-13(8-11)12(9-16-14)6-7-17(2)3/h4-5,8-9,15-16H,6-7,10H2,1-3H3 CH$LINK: CAS 103628-46-2 CH$LINK: INCHIKEY KQKPFRSPSRPDEB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000183; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Tryptamines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935877.txt b/BAFG/MSBNK-BAFG-CSL26052935877.txt index 9040a717a31..2529c5aa039 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935877.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935877.txt @@ -14,6 +14,7 @@ CH$SMILES: CNS(=O)(=O)CC1=CC2=C(C=C1)NC=C2CCN(C)C CH$IUPAC: InChI=1S/C14H21N3O2S/c1-15-20(18,19)10-11-4-5-14-13(8-11)12(9-16-14)6-7-17(2)3/h4-5,8-9,15-16H,6-7,10H2,1-3H3 CH$LINK: CAS 103628-46-2 CH$LINK: INCHIKEY KQKPFRSPSRPDEB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000183; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Tryptamines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935878.txt b/BAFG/MSBNK-BAFG-CSL26052935878.txt index e4cfb76bad0..ab839f52f75 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935878.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935878.txt @@ -14,6 +14,7 @@ CH$SMILES: CNS(=O)(=O)CC1=CC2=C(C=C1)NC=C2CCN(C)C CH$IUPAC: InChI=1S/C14H21N3O2S/c1-15-20(18,19)10-11-4-5-14-13(8-11)12(9-16-14)6-7-17(2)3/h4-5,8-9,15-16H,6-7,10H2,1-3H3 CH$LINK: CAS 103628-46-2 CH$LINK: INCHIKEY KQKPFRSPSRPDEB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000183; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Tryptamines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935879.txt b/BAFG/MSBNK-BAFG-CSL26052935879.txt index 1ca60723abe..514af41b186 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935879.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935879.txt @@ -14,6 +14,7 @@ CH$SMILES: CNS(=O)(=O)CC1=CC2=C(C=C1)NC=C2CCN(C)C CH$IUPAC: InChI=1S/C14H21N3O2S/c1-15-20(18,19)10-11-4-5-14-13(8-11)12(9-16-14)6-7-17(2)3/h4-5,8-9,15-16H,6-7,10H2,1-3H3 CH$LINK: CAS 103628-46-2 CH$LINK: INCHIKEY KQKPFRSPSRPDEB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000183; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Tryptamines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935880.txt b/BAFG/MSBNK-BAFG-CSL26052935880.txt index 535a7387f9b..dfeef7d89a5 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935880.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935880.txt @@ -14,6 +14,7 @@ CH$SMILES: CNS(=O)(=O)CC1=CC2=C(C=C1)NC=C2CCN(C)C CH$IUPAC: InChI=1S/C14H21N3O2S/c1-15-20(18,19)10-11-4-5-14-13(8-11)12(9-16-14)6-7-17(2)3/h4-5,8-9,15-16H,6-7,10H2,1-3H3 CH$LINK: CAS 103628-46-2 CH$LINK: INCHIKEY KQKPFRSPSRPDEB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000183; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Tryptamines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935881.txt b/BAFG/MSBNK-BAFG-CSL26052935881.txt index 1c5cc331906..0543ccd8aa1 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935881.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935881.txt @@ -14,6 +14,7 @@ CH$SMILES: CNS(=O)(=O)CC1=CC2=C(C=C1)NC=C2CCN(C)C CH$IUPAC: InChI=1S/C14H21N3O2S/c1-15-20(18,19)10-11-4-5-14-13(8-11)12(9-16-14)6-7-17(2)3/h4-5,8-9,15-16H,6-7,10H2,1-3H3 CH$LINK: CAS 103628-46-2 CH$LINK: INCHIKEY KQKPFRSPSRPDEB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000183; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Tryptamines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935882.txt b/BAFG/MSBNK-BAFG-CSL26052935882.txt index 8bc8f818305..44fb59116c3 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935882.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935882.txt @@ -14,6 +14,7 @@ CH$SMILES: CNS(=O)(=O)CC1=CC2=C(C=C1)NC=C2CCN(C)C CH$IUPAC: InChI=1S/C14H21N3O2S/c1-15-20(18,19)10-11-4-5-14-13(8-11)12(9-16-14)6-7-17(2)3/h4-5,8-9,15-16H,6-7,10H2,1-3H3 CH$LINK: CAS 103628-46-2 CH$LINK: INCHIKEY KQKPFRSPSRPDEB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000183; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Tryptamines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935883.txt b/BAFG/MSBNK-BAFG-CSL26052935883.txt index ee96ded2014..069411e1caa 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935883.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935883.txt @@ -14,6 +14,7 @@ CH$SMILES: CNS(=O)(=O)CC1=CC2=C(C=C1)NC=C2CCN(C)C CH$IUPAC: InChI=1S/C14H21N3O2S/c1-15-20(18,19)10-11-4-5-14-13(8-11)12(9-16-14)6-7-17(2)3/h4-5,8-9,15-16H,6-7,10H2,1-3H3 CH$LINK: CAS 103628-46-2 CH$LINK: INCHIKEY KQKPFRSPSRPDEB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000183; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Tryptamines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935884.txt b/BAFG/MSBNK-BAFG-CSL26052935884.txt index bab42b0d6cb..5a6cef3059a 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935884.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935884.txt @@ -14,6 +14,7 @@ CH$SMILES: CNS(=O)(=O)CC1=CC2=C(C=C1)NC=C2CCN(C)C CH$IUPAC: InChI=1S/C14H21N3O2S/c1-15-20(18,19)10-11-4-5-14-13(8-11)12(9-16-14)6-7-17(2)3/h4-5,8-9,15-16H,6-7,10H2,1-3H3 CH$LINK: CAS 103628-46-2 CH$LINK: INCHIKEY KQKPFRSPSRPDEB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000183; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Tryptamines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935885.txt b/BAFG/MSBNK-BAFG-CSL26052935885.txt index 6341b4f0bde..b94ecb8257e 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935885.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935885.txt @@ -14,6 +14,7 @@ CH$SMILES: CNS(=O)(=O)CC1=CC2=C(C=C1)NC=C2CCN(C)C CH$IUPAC: InChI=1S/C14H21N3O2S/c1-15-20(18,19)10-11-4-5-14-13(8-11)12(9-16-14)6-7-17(2)3/h4-5,8-9,15-16H,6-7,10H2,1-3H3 CH$LINK: CAS 103628-46-2 CH$LINK: INCHIKEY KQKPFRSPSRPDEB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000183; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Tryptamines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935886.txt b/BAFG/MSBNK-BAFG-CSL26052935886.txt index 23f34663d61..3a69f17dc5e 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935886.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935886.txt @@ -14,6 +14,7 @@ CH$SMILES: CNS(=O)(=O)CC1=CC2=C(C=C1)NC=C2CCN(C)C CH$IUPAC: InChI=1S/C14H21N3O2S/c1-15-20(18,19)10-11-4-5-14-13(8-11)12(9-16-14)6-7-17(2)3/h4-5,8-9,15-16H,6-7,10H2,1-3H3 CH$LINK: CAS 103628-46-2 CH$LINK: INCHIKEY KQKPFRSPSRPDEB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000183; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Tryptamines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935887.txt b/BAFG/MSBNK-BAFG-CSL26052935887.txt index 55064e52099..b2155463b45 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935887.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935887.txt @@ -14,6 +14,7 @@ CH$SMILES: CNS(=O)(=O)CC1=CC2=C(C=C1)NC=C2CCN(C)C CH$IUPAC: InChI=1S/C14H21N3O2S/c1-15-20(18,19)10-11-4-5-14-13(8-11)12(9-16-14)6-7-17(2)3/h4-5,8-9,15-16H,6-7,10H2,1-3H3 CH$LINK: CAS 103628-46-2 CH$LINK: INCHIKEY KQKPFRSPSRPDEB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000183; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Tryptamines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935888.txt b/BAFG/MSBNK-BAFG-CSL26052935888.txt index 024d02539c3..c4f891e9414 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935888.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935888.txt @@ -14,6 +14,7 @@ CH$SMILES: CNS(=O)(=O)CC1=CC2=C(C=C1)NC=C2CCN(C)C CH$IUPAC: InChI=1S/C14H21N3O2S/c1-15-20(18,19)10-11-4-5-14-13(8-11)12(9-16-14)6-7-17(2)3/h4-5,8-9,15-16H,6-7,10H2,1-3H3 CH$LINK: CAS 103628-46-2 CH$LINK: INCHIKEY KQKPFRSPSRPDEB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000183; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Tryptamines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935889.txt b/BAFG/MSBNK-BAFG-CSL26052935889.txt index 9c610981de0..0caf7efbb4a 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935889.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935889.txt @@ -14,6 +14,7 @@ CH$SMILES: CNS(=O)(=O)CC1=CC2=C(C=C1)NC=C2CCN(C)C CH$IUPAC: InChI=1S/C14H21N3O2S/c1-15-20(18,19)10-11-4-5-14-13(8-11)12(9-16-14)6-7-17(2)3/h4-5,8-9,15-16H,6-7,10H2,1-3H3 CH$LINK: CAS 103628-46-2 CH$LINK: INCHIKEY KQKPFRSPSRPDEB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000183; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Tryptamines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935890.txt b/BAFG/MSBNK-BAFG-CSL26052935890.txt index 2126377559c..82e4927af6b 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935890.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935890.txt @@ -14,6 +14,7 @@ CH$SMILES: CNS(=O)(=O)CC1=CC2=C(C=C1)NC=C2CCN(C)C CH$IUPAC: InChI=1S/C14H21N3O2S/c1-15-20(18,19)10-11-4-5-14-13(8-11)12(9-16-14)6-7-17(2)3/h4-5,8-9,15-16H,6-7,10H2,1-3H3 CH$LINK: CAS 103628-46-2 CH$LINK: INCHIKEY KQKPFRSPSRPDEB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000183; Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Tryptamines and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935891.txt b/BAFG/MSBNK-BAFG-CSL26052935891.txt index 544e330b57b..e77d9bdf28e 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935891.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935891.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCC(CCC)C(=O)O CH$IUPAC: InChI=1S/C8H16O2/c1-3-5-7(6-4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10) CH$LINK: CAS 99-66-1 CH$LINK: INCHIKEY NIJJYAXOARWZEE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000262; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty acids and conjugates AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935892.txt b/BAFG/MSBNK-BAFG-CSL26052935892.txt index 90fae6dd059..5847ce5136b 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935892.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935892.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCC(CCC)C(=O)O CH$IUPAC: InChI=1S/C8H16O2/c1-3-5-7(6-4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10) CH$LINK: CAS 99-66-1 CH$LINK: INCHIKEY NIJJYAXOARWZEE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000262; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty acids and conjugates AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935893.txt b/BAFG/MSBNK-BAFG-CSL26052935893.txt index bc604306a9a..f23e8c5277d 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935893.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935893.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCC(CCC)C(=O)O CH$IUPAC: InChI=1S/C8H16O2/c1-3-5-7(6-4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10) CH$LINK: CAS 99-66-1 CH$LINK: INCHIKEY NIJJYAXOARWZEE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000262; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty acids and conjugates AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935894.txt b/BAFG/MSBNK-BAFG-CSL26052935894.txt index ce8eb3cb78a..45b0dc43338 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935894.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935894.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCC(CCC)C(=O)O CH$IUPAC: InChI=1S/C8H16O2/c1-3-5-7(6-4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10) CH$LINK: CAS 99-66-1 CH$LINK: INCHIKEY NIJJYAXOARWZEE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000262; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty acids and conjugates AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935895.txt b/BAFG/MSBNK-BAFG-CSL26052935895.txt index ba16f801183..b76152ef998 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935895.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935895.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCC(CCC)C(=O)O CH$IUPAC: InChI=1S/C8H16O2/c1-3-5-7(6-4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10) CH$LINK: CAS 99-66-1 CH$LINK: INCHIKEY NIJJYAXOARWZEE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000262; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty acids and conjugates AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935896.txt b/BAFG/MSBNK-BAFG-CSL26052935896.txt index fbf7f3e8dcd..0209e6ea953 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935896.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935896.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCC(CCC)C(=O)O CH$IUPAC: InChI=1S/C8H16O2/c1-3-5-7(6-4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10) CH$LINK: CAS 99-66-1 CH$LINK: INCHIKEY NIJJYAXOARWZEE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000262; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty acids and conjugates AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935897.txt b/BAFG/MSBNK-BAFG-CSL26052935897.txt index 5acfa8e8c76..cf292b97b34 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935897.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935897.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCC(CCC)C(=O)O CH$IUPAC: InChI=1S/C8H16O2/c1-3-5-7(6-4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10) CH$LINK: CAS 99-66-1 CH$LINK: INCHIKEY NIJJYAXOARWZEE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000262; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty acids and conjugates AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935898.txt b/BAFG/MSBNK-BAFG-CSL26052935898.txt index 004086954c5..d6d7c3dd44d 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935898.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935898.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCC(CCC)C(=O)O CH$IUPAC: InChI=1S/C8H16O2/c1-3-5-7(6-4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10) CH$LINK: CAS 99-66-1 CH$LINK: INCHIKEY NIJJYAXOARWZEE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000262; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty acids and conjugates AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935899.txt b/BAFG/MSBNK-BAFG-CSL26052935899.txt index 15721b41fab..f5b31f1de15 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935899.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935899.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCC(CCC)C(=O)O CH$IUPAC: InChI=1S/C8H16O2/c1-3-5-7(6-4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10) CH$LINK: CAS 99-66-1 CH$LINK: INCHIKEY NIJJYAXOARWZEE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000262; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty acids and conjugates AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935900.txt b/BAFG/MSBNK-BAFG-CSL26052935900.txt index 7ee5b929266..ad2fc7bd1af 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935900.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935900.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCC(CCC)C(=O)O CH$IUPAC: InChI=1S/C8H16O2/c1-3-5-7(6-4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10) CH$LINK: CAS 99-66-1 CH$LINK: INCHIKEY NIJJYAXOARWZEE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000262; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty acids and conjugates AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935901.txt b/BAFG/MSBNK-BAFG-CSL26052935901.txt index 17904b77a54..ede62644f52 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935901.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935901.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCC(CCC)C(=O)O CH$IUPAC: InChI=1S/C8H16O2/c1-3-5-7(6-4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10) CH$LINK: CAS 99-66-1 CH$LINK: INCHIKEY NIJJYAXOARWZEE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000262; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty acids and conjugates AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935902.txt b/BAFG/MSBNK-BAFG-CSL26052935902.txt index cfb91288cd0..19b1b9fa6bf 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935902.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935902.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCC(CCC)C(=O)O CH$IUPAC: InChI=1S/C8H16O2/c1-3-5-7(6-4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10) CH$LINK: CAS 99-66-1 CH$LINK: INCHIKEY NIJJYAXOARWZEE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000262; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty acids and conjugates AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935903.txt b/BAFG/MSBNK-BAFG-CSL26052935903.txt index 31ed00a2053..8f841533ea4 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935903.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935903.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCC(CCC)C(=O)O CH$IUPAC: InChI=1S/C8H16O2/c1-3-5-7(6-4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10) CH$LINK: CAS 99-66-1 CH$LINK: INCHIKEY NIJJYAXOARWZEE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000262; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty acids and conjugates AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935904.txt b/BAFG/MSBNK-BAFG-CSL26052935904.txt index 624431b0c3a..9d0a128635d 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935904.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935904.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCC(CCC)C(=O)O CH$IUPAC: InChI=1S/C8H16O2/c1-3-5-7(6-4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10) CH$LINK: CAS 99-66-1 CH$LINK: INCHIKEY NIJJYAXOARWZEE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000262; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty acids and conjugates AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935905.txt b/BAFG/MSBNK-BAFG-CSL26052935905.txt index 5e3a38e4315..d719d5ab764 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935905.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935905.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCC(CCC)C(=O)O CH$IUPAC: InChI=1S/C8H16O2/c1-3-5-7(6-4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10) CH$LINK: CAS 99-66-1 CH$LINK: INCHIKEY NIJJYAXOARWZEE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000262; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty acids and conjugates AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935906.txt b/BAFG/MSBNK-BAFG-CSL26052935906.txt index 10d58639c36..d762a195478 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935906.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935906.txt @@ -14,6 +14,7 @@ CH$SMILES: CCCC(CCC)C(=O)O CH$IUPAC: InChI=1S/C8H16O2/c1-3-5-7(6-4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10) CH$LINK: CAS 99-66-1 CH$LINK: INCHIKEY NIJJYAXOARWZEE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000262; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty acids and conjugates AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935907.txt b/BAFG/MSBNK-BAFG-CSL26052935907.txt index f0ecabc4bf4..2fe3bdf2235 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935907.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935907.txt @@ -14,6 +14,7 @@ CH$SMILES: CN1CCN(CC1)C(=O)OC2C3=NC=CN=C3C(=O)N2C4=NC=C(C=C4)Cl CH$IUPAC: InChI=1S/C17H17ClN6O3/c1-22-6-8-23(9-7-22)17(26)27-16-14-13(19-4-5-20-14)15(25)24(16)12-3-2-11(18)10-21-12/h2-5,10,16H,6-9H2,1H3 CH$LINK: CAS 43200-80-2 CH$LINK: INCHIKEY GBBSUAFBMRNDJC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000192; Organic compounds; Organoheterocyclic compounds; Pyrrolopyrazines; Cyclopyrrolones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935908.txt b/BAFG/MSBNK-BAFG-CSL26052935908.txt index 59410b521ea..306d158a137 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935908.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935908.txt @@ -14,6 +14,7 @@ CH$SMILES: CN1CCN(CC1)C(=O)OC2C3=NC=CN=C3C(=O)N2C4=NC=C(C=C4)Cl CH$IUPAC: InChI=1S/C17H17ClN6O3/c1-22-6-8-23(9-7-22)17(26)27-16-14-13(19-4-5-20-14)15(25)24(16)12-3-2-11(18)10-21-12/h2-5,10,16H,6-9H2,1H3 CH$LINK: CAS 43200-80-2 CH$LINK: INCHIKEY GBBSUAFBMRNDJC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000192; Organic compounds; Organoheterocyclic compounds; Pyrrolopyrazines; Cyclopyrrolones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935909.txt b/BAFG/MSBNK-BAFG-CSL26052935909.txt index 59e7649607e..6eab6d0e5a4 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935909.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935909.txt @@ -14,6 +14,7 @@ CH$SMILES: CN1CCN(CC1)C(=O)OC2C3=NC=CN=C3C(=O)N2C4=NC=C(C=C4)Cl CH$IUPAC: InChI=1S/C17H17ClN6O3/c1-22-6-8-23(9-7-22)17(26)27-16-14-13(19-4-5-20-14)15(25)24(16)12-3-2-11(18)10-21-12/h2-5,10,16H,6-9H2,1H3 CH$LINK: CAS 43200-80-2 CH$LINK: INCHIKEY GBBSUAFBMRNDJC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000192; Organic compounds; Organoheterocyclic compounds; Pyrrolopyrazines; Cyclopyrrolones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935910.txt b/BAFG/MSBNK-BAFG-CSL26052935910.txt index eb22799370c..97f6ee3c41d 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935910.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935910.txt @@ -14,6 +14,7 @@ CH$SMILES: CN1CCN(CC1)C(=O)OC2C3=NC=CN=C3C(=O)N2C4=NC=C(C=C4)Cl CH$IUPAC: InChI=1S/C17H17ClN6O3/c1-22-6-8-23(9-7-22)17(26)27-16-14-13(19-4-5-20-14)15(25)24(16)12-3-2-11(18)10-21-12/h2-5,10,16H,6-9H2,1H3 CH$LINK: CAS 43200-80-2 CH$LINK: INCHIKEY GBBSUAFBMRNDJC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000192; Organic compounds; Organoheterocyclic compounds; Pyrrolopyrazines; Cyclopyrrolones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935911.txt b/BAFG/MSBNK-BAFG-CSL26052935911.txt index 762d555a292..76bb7bf1019 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935911.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935911.txt @@ -14,6 +14,7 @@ CH$SMILES: CN1CCN(CC1)C(=O)OC2C3=NC=CN=C3C(=O)N2C4=NC=C(C=C4)Cl CH$IUPAC: InChI=1S/C17H17ClN6O3/c1-22-6-8-23(9-7-22)17(26)27-16-14-13(19-4-5-20-14)15(25)24(16)12-3-2-11(18)10-21-12/h2-5,10,16H,6-9H2,1H3 CH$LINK: CAS 43200-80-2 CH$LINK: INCHIKEY GBBSUAFBMRNDJC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000192; Organic compounds; Organoheterocyclic compounds; Pyrrolopyrazines; Cyclopyrrolones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935912.txt b/BAFG/MSBNK-BAFG-CSL26052935912.txt index fd595d66a83..a9da3f0b818 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935912.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935912.txt @@ -14,6 +14,7 @@ CH$SMILES: CN1CCN(CC1)C(=O)OC2C3=NC=CN=C3C(=O)N2C4=NC=C(C=C4)Cl CH$IUPAC: InChI=1S/C17H17ClN6O3/c1-22-6-8-23(9-7-22)17(26)27-16-14-13(19-4-5-20-14)15(25)24(16)12-3-2-11(18)10-21-12/h2-5,10,16H,6-9H2,1H3 CH$LINK: CAS 43200-80-2 CH$LINK: INCHIKEY GBBSUAFBMRNDJC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000192; Organic compounds; Organoheterocyclic compounds; Pyrrolopyrazines; Cyclopyrrolones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935913.txt b/BAFG/MSBNK-BAFG-CSL26052935913.txt index 1aec91cba81..2cca99a52fe 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935913.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935913.txt @@ -14,6 +14,7 @@ CH$SMILES: CN1CCN(CC1)C(=O)OC2C3=NC=CN=C3C(=O)N2C4=NC=C(C=C4)Cl CH$IUPAC: InChI=1S/C17H17ClN6O3/c1-22-6-8-23(9-7-22)17(26)27-16-14-13(19-4-5-20-14)15(25)24(16)12-3-2-11(18)10-21-12/h2-5,10,16H,6-9H2,1H3 CH$LINK: CAS 43200-80-2 CH$LINK: INCHIKEY GBBSUAFBMRNDJC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000192; Organic compounds; Organoheterocyclic compounds; Pyrrolopyrazines; Cyclopyrrolones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935914.txt b/BAFG/MSBNK-BAFG-CSL26052935914.txt index 3fd392f665a..a697c5b09f3 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935914.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935914.txt @@ -14,6 +14,7 @@ CH$SMILES: CN1CCN(CC1)C(=O)OC2C3=NC=CN=C3C(=O)N2C4=NC=C(C=C4)Cl CH$IUPAC: InChI=1S/C17H17ClN6O3/c1-22-6-8-23(9-7-22)17(26)27-16-14-13(19-4-5-20-14)15(25)24(16)12-3-2-11(18)10-21-12/h2-5,10,16H,6-9H2,1H3 CH$LINK: CAS 43200-80-2 CH$LINK: INCHIKEY GBBSUAFBMRNDJC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000192; Organic compounds; Organoheterocyclic compounds; Pyrrolopyrazines; Cyclopyrrolones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935915.txt b/BAFG/MSBNK-BAFG-CSL26052935915.txt index f097af66c68..d0c0c65a3dd 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935915.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935915.txt @@ -14,6 +14,7 @@ CH$SMILES: CN1CCN(CC1)C(=O)OC2C3=NC=CN=C3C(=O)N2C4=NC=C(C=C4)Cl CH$IUPAC: InChI=1S/C17H17ClN6O3/c1-22-6-8-23(9-7-22)17(26)27-16-14-13(19-4-5-20-14)15(25)24(16)12-3-2-11(18)10-21-12/h2-5,10,16H,6-9H2,1H3 CH$LINK: CAS 43200-80-2 CH$LINK: INCHIKEY GBBSUAFBMRNDJC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000192; Organic compounds; Organoheterocyclic compounds; Pyrrolopyrazines; Cyclopyrrolones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935916.txt b/BAFG/MSBNK-BAFG-CSL26052935916.txt index 9861b6a0879..9ec910f200b 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935916.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935916.txt @@ -14,6 +14,7 @@ CH$SMILES: CN1CCN(CC1)C(=O)OC2C3=NC=CN=C3C(=O)N2C4=NC=C(C=C4)Cl CH$IUPAC: InChI=1S/C17H17ClN6O3/c1-22-6-8-23(9-7-22)17(26)27-16-14-13(19-4-5-20-14)15(25)24(16)12-3-2-11(18)10-21-12/h2-5,10,16H,6-9H2,1H3 CH$LINK: CAS 43200-80-2 CH$LINK: INCHIKEY GBBSUAFBMRNDJC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000192; Organic compounds; Organoheterocyclic compounds; Pyrrolopyrazines; Cyclopyrrolones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935917.txt b/BAFG/MSBNK-BAFG-CSL26052935917.txt index e5b15d99f5b..afc349a16ab 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935917.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935917.txt @@ -14,6 +14,7 @@ CH$SMILES: CN1CCN(CC1)C(=O)OC2C3=NC=CN=C3C(=O)N2C4=NC=C(C=C4)Cl CH$IUPAC: InChI=1S/C17H17ClN6O3/c1-22-6-8-23(9-7-22)17(26)27-16-14-13(19-4-5-20-14)15(25)24(16)12-3-2-11(18)10-21-12/h2-5,10,16H,6-9H2,1H3 CH$LINK: CAS 43200-80-2 CH$LINK: INCHIKEY GBBSUAFBMRNDJC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000192; Organic compounds; Organoheterocyclic compounds; Pyrrolopyrazines; Cyclopyrrolones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935918.txt b/BAFG/MSBNK-BAFG-CSL26052935918.txt index 7392a9e6aa1..f6aed1a1024 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935918.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935918.txt @@ -14,6 +14,7 @@ CH$SMILES: CN1CCN(CC1)C(=O)OC2C3=NC=CN=C3C(=O)N2C4=NC=C(C=C4)Cl CH$IUPAC: InChI=1S/C17H17ClN6O3/c1-22-6-8-23(9-7-22)17(26)27-16-14-13(19-4-5-20-14)15(25)24(16)12-3-2-11(18)10-21-12/h2-5,10,16H,6-9H2,1H3 CH$LINK: CAS 43200-80-2 CH$LINK: INCHIKEY GBBSUAFBMRNDJC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000192; Organic compounds; Organoheterocyclic compounds; Pyrrolopyrazines; Cyclopyrrolones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935919.txt b/BAFG/MSBNK-BAFG-CSL26052935919.txt index eb80646e3e9..4d75665d69d 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935919.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935919.txt @@ -14,6 +14,7 @@ CH$SMILES: CN1CCN(CC1)C(=O)OC2C3=NC=CN=C3C(=O)N2C4=NC=C(C=C4)Cl CH$IUPAC: InChI=1S/C17H17ClN6O3/c1-22-6-8-23(9-7-22)17(26)27-16-14-13(19-4-5-20-14)15(25)24(16)12-3-2-11(18)10-21-12/h2-5,10,16H,6-9H2,1H3 CH$LINK: CAS 43200-80-2 CH$LINK: INCHIKEY GBBSUAFBMRNDJC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000192; Organic compounds; Organoheterocyclic compounds; Pyrrolopyrazines; Cyclopyrrolones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935920.txt b/BAFG/MSBNK-BAFG-CSL26052935920.txt index 988e7f66932..96723691cb6 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935920.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935920.txt @@ -14,6 +14,7 @@ CH$SMILES: CN1CCN(CC1)C(=O)OC2C3=NC=CN=C3C(=O)N2C4=NC=C(C=C4)Cl CH$IUPAC: InChI=1S/C17H17ClN6O3/c1-22-6-8-23(9-7-22)17(26)27-16-14-13(19-4-5-20-14)15(25)24(16)12-3-2-11(18)10-21-12/h2-5,10,16H,6-9H2,1H3 CH$LINK: CAS 43200-80-2 CH$LINK: INCHIKEY GBBSUAFBMRNDJC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000192; Organic compounds; Organoheterocyclic compounds; Pyrrolopyrazines; Cyclopyrrolones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935921.txt b/BAFG/MSBNK-BAFG-CSL26052935921.txt index 22d3ad87082..6e32bbffff8 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935921.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935921.txt @@ -14,6 +14,7 @@ CH$SMILES: CN1CCN(CC1)C(=O)OC2C3=NC=CN=C3C(=O)N2C4=NC=C(C=C4)Cl CH$IUPAC: InChI=1S/C17H17ClN6O3/c1-22-6-8-23(9-7-22)17(26)27-16-14-13(19-4-5-20-14)15(25)24(16)12-3-2-11(18)10-21-12/h2-5,10,16H,6-9H2,1H3 CH$LINK: CAS 43200-80-2 CH$LINK: INCHIKEY GBBSUAFBMRNDJC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000192; Organic compounds; Organoheterocyclic compounds; Pyrrolopyrazines; Cyclopyrrolones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935922.txt b/BAFG/MSBNK-BAFG-CSL26052935922.txt index 7031804bba6..9458a2f6cec 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935922.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935922.txt @@ -14,6 +14,7 @@ CH$SMILES: CN1CCN(CC1)C(=O)OC2C3=NC=CN=C3C(=O)N2C4=NC=C(C=C4)Cl CH$IUPAC: InChI=1S/C17H17ClN6O3/c1-22-6-8-23(9-7-22)17(26)27-16-14-13(19-4-5-20-14)15(25)24(16)12-3-2-11(18)10-21-12/h2-5,10,16H,6-9H2,1H3 CH$LINK: CAS 43200-80-2 CH$LINK: INCHIKEY GBBSUAFBMRNDJC-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000192; Organic compounds; Organoheterocyclic compounds; Pyrrolopyrazines; Cyclopyrrolones AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935923.txt b/BAFG/MSBNK-BAFG-CSL26052935923.txt index ee6581ea813..d4e397db6c2 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935923.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935923.txt @@ -14,6 +14,7 @@ CH$SMILES: CO/N=C(/C1=CC=CO1)\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)COC(=O)N)C(=O)O CH$IUPAC: InChI=1S/C16H16N4O8S/c1-26-19-9(8-3-2-4-27-8)12(21)18-10-13(22)20-11(15(23)24)7(5-28-16(17)25)6-29-14(10)20/h2-4,10,14H,5-6H2,1H3,(H2,17,25)(H,18,21)(H,23,24)/b19-9-/t10-,14-/m1/s1 CH$LINK: CAS 55268-75-2 CH$LINK: INCHIKEY JFPVXVDWJQMJEE-IZRZKJBUSA-N +CH$LINK: ChemOnt CHEMONTID:0000162; Organic compounds; Organoheterocyclic compounds; Lactams; Beta lactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935924.txt b/BAFG/MSBNK-BAFG-CSL26052935924.txt index e5d4a66baf4..ee21efc3dd5 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935924.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935924.txt @@ -14,6 +14,7 @@ CH$SMILES: CO/N=C(/C1=CC=CO1)\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)COC(=O)N)C(=O)O CH$IUPAC: InChI=1S/C16H16N4O8S/c1-26-19-9(8-3-2-4-27-8)12(21)18-10-13(22)20-11(15(23)24)7(5-28-16(17)25)6-29-14(10)20/h2-4,10,14H,5-6H2,1H3,(H2,17,25)(H,18,21)(H,23,24)/b19-9-/t10-,14-/m1/s1 CH$LINK: CAS 55268-75-2 CH$LINK: INCHIKEY JFPVXVDWJQMJEE-IZRZKJBUSA-N +CH$LINK: ChemOnt CHEMONTID:0000162; Organic compounds; Organoheterocyclic compounds; Lactams; Beta lactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935925.txt b/BAFG/MSBNK-BAFG-CSL26052935925.txt index 722d800b6b7..082ac53fa4c 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935925.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935925.txt @@ -14,6 +14,7 @@ CH$SMILES: CO/N=C(/C1=CC=CO1)\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)COC(=O)N)C(=O)O CH$IUPAC: InChI=1S/C16H16N4O8S/c1-26-19-9(8-3-2-4-27-8)12(21)18-10-13(22)20-11(15(23)24)7(5-28-16(17)25)6-29-14(10)20/h2-4,10,14H,5-6H2,1H3,(H2,17,25)(H,18,21)(H,23,24)/b19-9-/t10-,14-/m1/s1 CH$LINK: CAS 55268-75-2 CH$LINK: INCHIKEY JFPVXVDWJQMJEE-IZRZKJBUSA-N +CH$LINK: ChemOnt CHEMONTID:0000162; Organic compounds; Organoheterocyclic compounds; Lactams; Beta lactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935926.txt b/BAFG/MSBNK-BAFG-CSL26052935926.txt index 27673cb0e10..c02b57f023b 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935926.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935926.txt @@ -14,6 +14,7 @@ CH$SMILES: CO/N=C(/C1=CC=CO1)\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)COC(=O)N)C(=O)O CH$IUPAC: InChI=1S/C16H16N4O8S/c1-26-19-9(8-3-2-4-27-8)12(21)18-10-13(22)20-11(15(23)24)7(5-28-16(17)25)6-29-14(10)20/h2-4,10,14H,5-6H2,1H3,(H2,17,25)(H,18,21)(H,23,24)/b19-9-/t10-,14-/m1/s1 CH$LINK: CAS 55268-75-2 CH$LINK: INCHIKEY JFPVXVDWJQMJEE-IZRZKJBUSA-N +CH$LINK: ChemOnt CHEMONTID:0000162; Organic compounds; Organoheterocyclic compounds; Lactams; Beta lactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935927.txt b/BAFG/MSBNK-BAFG-CSL26052935927.txt index 1938d4d27a2..ca241511242 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935927.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935927.txt @@ -14,6 +14,7 @@ CH$SMILES: CO/N=C(/C1=CC=CO1)\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)COC(=O)N)C(=O)O CH$IUPAC: InChI=1S/C16H16N4O8S/c1-26-19-9(8-3-2-4-27-8)12(21)18-10-13(22)20-11(15(23)24)7(5-28-16(17)25)6-29-14(10)20/h2-4,10,14H,5-6H2,1H3,(H2,17,25)(H,18,21)(H,23,24)/b19-9-/t10-,14-/m1/s1 CH$LINK: CAS 55268-75-2 CH$LINK: INCHIKEY JFPVXVDWJQMJEE-IZRZKJBUSA-N +CH$LINK: ChemOnt CHEMONTID:0000162; Organic compounds; Organoheterocyclic compounds; Lactams; Beta lactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935928.txt b/BAFG/MSBNK-BAFG-CSL26052935928.txt index 05887759c5d..ca365e7f3d6 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935928.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935928.txt @@ -14,6 +14,7 @@ CH$SMILES: CO/N=C(/C1=CC=CO1)\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)COC(=O)N)C(=O)O CH$IUPAC: InChI=1S/C16H16N4O8S/c1-26-19-9(8-3-2-4-27-8)12(21)18-10-13(22)20-11(15(23)24)7(5-28-16(17)25)6-29-14(10)20/h2-4,10,14H,5-6H2,1H3,(H2,17,25)(H,18,21)(H,23,24)/b19-9-/t10-,14-/m1/s1 CH$LINK: CAS 55268-75-2 CH$LINK: INCHIKEY JFPVXVDWJQMJEE-IZRZKJBUSA-N +CH$LINK: ChemOnt CHEMONTID:0000162; Organic compounds; Organoheterocyclic compounds; Lactams; Beta lactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935929.txt b/BAFG/MSBNK-BAFG-CSL26052935929.txt index 6a131504e70..430be0567bb 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935929.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935929.txt @@ -14,6 +14,7 @@ CH$SMILES: CO/N=C(/C1=CC=CO1)\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)COC(=O)N)C(=O)O CH$IUPAC: InChI=1S/C16H16N4O8S/c1-26-19-9(8-3-2-4-27-8)12(21)18-10-13(22)20-11(15(23)24)7(5-28-16(17)25)6-29-14(10)20/h2-4,10,14H,5-6H2,1H3,(H2,17,25)(H,18,21)(H,23,24)/b19-9-/t10-,14-/m1/s1 CH$LINK: CAS 55268-75-2 CH$LINK: INCHIKEY JFPVXVDWJQMJEE-IZRZKJBUSA-N +CH$LINK: ChemOnt CHEMONTID:0000162; Organic compounds; Organoheterocyclic compounds; Lactams; Beta lactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935930.txt b/BAFG/MSBNK-BAFG-CSL26052935930.txt index 75609d263d5..d24ee79330c 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935930.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935930.txt @@ -14,6 +14,7 @@ CH$SMILES: CO/N=C(/C1=CC=CO1)\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)COC(=O)N)C(=O)O CH$IUPAC: InChI=1S/C16H16N4O8S/c1-26-19-9(8-3-2-4-27-8)12(21)18-10-13(22)20-11(15(23)24)7(5-28-16(17)25)6-29-14(10)20/h2-4,10,14H,5-6H2,1H3,(H2,17,25)(H,18,21)(H,23,24)/b19-9-/t10-,14-/m1/s1 CH$LINK: CAS 55268-75-2 CH$LINK: INCHIKEY JFPVXVDWJQMJEE-IZRZKJBUSA-N +CH$LINK: ChemOnt CHEMONTID:0000162; Organic compounds; Organoheterocyclic compounds; Lactams; Beta lactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935931.txt b/BAFG/MSBNK-BAFG-CSL26052935931.txt index 776b416437c..4e6fd615fc8 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935931.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935931.txt @@ -14,6 +14,7 @@ CH$SMILES: CO/N=C(/C1=CC=CO1)\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)COC(=O)N)C(=O)O CH$IUPAC: InChI=1S/C16H16N4O8S/c1-26-19-9(8-3-2-4-27-8)12(21)18-10-13(22)20-11(15(23)24)7(5-28-16(17)25)6-29-14(10)20/h2-4,10,14H,5-6H2,1H3,(H2,17,25)(H,18,21)(H,23,24)/b19-9-/t10-,14-/m1/s1 CH$LINK: CAS 55268-75-2 CH$LINK: INCHIKEY JFPVXVDWJQMJEE-IZRZKJBUSA-N +CH$LINK: ChemOnt CHEMONTID:0000162; Organic compounds; Organoheterocyclic compounds; Lactams; Beta lactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935932.txt b/BAFG/MSBNK-BAFG-CSL26052935932.txt index 75333d68c66..915953063a1 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935932.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935932.txt @@ -14,6 +14,7 @@ CH$SMILES: CO/N=C(/C1=CC=CO1)\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)COC(=O)N)C(=O)O CH$IUPAC: InChI=1S/C16H16N4O8S/c1-26-19-9(8-3-2-4-27-8)12(21)18-10-13(22)20-11(15(23)24)7(5-28-16(17)25)6-29-14(10)20/h2-4,10,14H,5-6H2,1H3,(H2,17,25)(H,18,21)(H,23,24)/b19-9-/t10-,14-/m1/s1 CH$LINK: CAS 55268-75-2 CH$LINK: INCHIKEY JFPVXVDWJQMJEE-IZRZKJBUSA-N +CH$LINK: ChemOnt CHEMONTID:0000162; Organic compounds; Organoheterocyclic compounds; Lactams; Beta lactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935933.txt b/BAFG/MSBNK-BAFG-CSL26052935933.txt index 83b506e0844..4535a86c511 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935933.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935933.txt @@ -14,6 +14,7 @@ CH$SMILES: CO/N=C(/C1=CC=CO1)\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)COC(=O)N)C(=O)O CH$IUPAC: InChI=1S/C16H16N4O8S/c1-26-19-9(8-3-2-4-27-8)12(21)18-10-13(22)20-11(15(23)24)7(5-28-16(17)25)6-29-14(10)20/h2-4,10,14H,5-6H2,1H3,(H2,17,25)(H,18,21)(H,23,24)/b19-9-/t10-,14-/m1/s1 CH$LINK: CAS 55268-75-2 CH$LINK: INCHIKEY JFPVXVDWJQMJEE-IZRZKJBUSA-N +CH$LINK: ChemOnt CHEMONTID:0000162; Organic compounds; Organoheterocyclic compounds; Lactams; Beta lactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935934.txt b/BAFG/MSBNK-BAFG-CSL26052935934.txt index 7c76aac83aa..c8e7bbf49dd 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935934.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935934.txt @@ -14,6 +14,7 @@ CH$SMILES: CO/N=C(/C1=CC=CO1)\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)COC(=O)N)C(=O)O CH$IUPAC: InChI=1S/C16H16N4O8S/c1-26-19-9(8-3-2-4-27-8)12(21)18-10-13(22)20-11(15(23)24)7(5-28-16(17)25)6-29-14(10)20/h2-4,10,14H,5-6H2,1H3,(H2,17,25)(H,18,21)(H,23,24)/b19-9-/t10-,14-/m1/s1 CH$LINK: CAS 55268-75-2 CH$LINK: INCHIKEY JFPVXVDWJQMJEE-IZRZKJBUSA-N +CH$LINK: ChemOnt CHEMONTID:0000162; Organic compounds; Organoheterocyclic compounds; Lactams; Beta lactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052935935.txt b/BAFG/MSBNK-BAFG-CSL26052935935.txt index b5d411b4324..df9e4776c6c 100644 --- a/BAFG/MSBNK-BAFG-CSL26052935935.txt +++ b/BAFG/MSBNK-BAFG-CSL26052935935.txt @@ -14,6 +14,7 @@ CH$SMILES: CO/N=C(/C1=CC=CO1)\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)COC(=O)N)C(=O)O CH$IUPAC: InChI=1S/C16H16N4O8S/c1-26-19-9(8-3-2-4-27-8)12(21)18-10-13(22)20-11(15(23)24)7(5-28-16(17)25)6-29-14(10)20/h2-4,10,14H,5-6H2,1H3,(H2,17,25)(H,18,21)(H,23,24)/b19-9-/t10-,14-/m1/s1 CH$LINK: CAS 55268-75-2 CH$LINK: INCHIKEY JFPVXVDWJQMJEE-IZRZKJBUSA-N +CH$LINK: ChemOnt CHEMONTID:0000162; Organic compounds; Organoheterocyclic compounds; Lactams; Beta lactams AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052937481.txt b/BAFG/MSBNK-BAFG-CSL26052937481.txt index 26756f8fe5d..1ec7e222a41 100644 --- a/BAFG/MSBNK-BAFG-CSL26052937481.txt +++ b/BAFG/MSBNK-BAFG-CSL26052937481.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1CC2=C(CC1(C)C(=O)C)C(CCC2)(C)C CH$IUPAC: InChI=1S/C16H26O/c1-11-9-13-7-6-8-15(3,4)14(13)10-16(11,5)12(2)17/h11H,6-10H2,1-5H3 CH$LINK: CAS 54464-57-2 CH$LINK: INCHIKEY FVUGZKDGWGKCFE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052937482.txt b/BAFG/MSBNK-BAFG-CSL26052937482.txt index af9debc1ec5..3c6d9aeeea3 100644 --- a/BAFG/MSBNK-BAFG-CSL26052937482.txt +++ b/BAFG/MSBNK-BAFG-CSL26052937482.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1CC2=C(CC1(C)C(=O)C)C(CCC2)(C)C CH$IUPAC: InChI=1S/C16H26O/c1-11-9-13-7-6-8-15(3,4)14(13)10-16(11,5)12(2)17/h11H,6-10H2,1-5H3 CH$LINK: CAS 54464-57-2 CH$LINK: INCHIKEY FVUGZKDGWGKCFE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052937483.txt b/BAFG/MSBNK-BAFG-CSL26052937483.txt index 3f363d6a1f4..48209920b8d 100644 --- a/BAFG/MSBNK-BAFG-CSL26052937483.txt +++ b/BAFG/MSBNK-BAFG-CSL26052937483.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1CC2=C(CC1(C)C(=O)C)C(CCC2)(C)C CH$IUPAC: InChI=1S/C16H26O/c1-11-9-13-7-6-8-15(3,4)14(13)10-16(11,5)12(2)17/h11H,6-10H2,1-5H3 CH$LINK: CAS 54464-57-2 CH$LINK: INCHIKEY FVUGZKDGWGKCFE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052937484.txt b/BAFG/MSBNK-BAFG-CSL26052937484.txt index b4adf585b5c..63b5ab269f6 100644 --- a/BAFG/MSBNK-BAFG-CSL26052937484.txt +++ b/BAFG/MSBNK-BAFG-CSL26052937484.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1CC2=C(CC1(C)C(=O)C)C(CCC2)(C)C CH$IUPAC: InChI=1S/C16H26O/c1-11-9-13-7-6-8-15(3,4)14(13)10-16(11,5)12(2)17/h11H,6-10H2,1-5H3 CH$LINK: CAS 54464-57-2 CH$LINK: INCHIKEY FVUGZKDGWGKCFE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052937485.txt b/BAFG/MSBNK-BAFG-CSL26052937485.txt index fb46d60cf11..8190396bf5b 100644 --- a/BAFG/MSBNK-BAFG-CSL26052937485.txt +++ b/BAFG/MSBNK-BAFG-CSL26052937485.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1CC2=C(CC1(C)C(=O)C)C(CCC2)(C)C CH$IUPAC: InChI=1S/C16H26O/c1-11-9-13-7-6-8-15(3,4)14(13)10-16(11,5)12(2)17/h11H,6-10H2,1-5H3 CH$LINK: CAS 54464-57-2 CH$LINK: INCHIKEY FVUGZKDGWGKCFE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052937486.txt b/BAFG/MSBNK-BAFG-CSL26052937486.txt index f3f0387c5ac..84f8ef5379d 100644 --- a/BAFG/MSBNK-BAFG-CSL26052937486.txt +++ b/BAFG/MSBNK-BAFG-CSL26052937486.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1CC2=C(CC1(C)C(=O)C)C(CCC2)(C)C CH$IUPAC: InChI=1S/C16H26O/c1-11-9-13-7-6-8-15(3,4)14(13)10-16(11,5)12(2)17/h11H,6-10H2,1-5H3 CH$LINK: CAS 54464-57-2 CH$LINK: INCHIKEY FVUGZKDGWGKCFE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052937487.txt b/BAFG/MSBNK-BAFG-CSL26052937487.txt index c36da7ac913..c4cea09a1ae 100644 --- a/BAFG/MSBNK-BAFG-CSL26052937487.txt +++ b/BAFG/MSBNK-BAFG-CSL26052937487.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1CC2=C(CC1(C)C(=O)C)C(CCC2)(C)C CH$IUPAC: InChI=1S/C16H26O/c1-11-9-13-7-6-8-15(3,4)14(13)10-16(11,5)12(2)17/h11H,6-10H2,1-5H3 CH$LINK: CAS 54464-57-2 CH$LINK: INCHIKEY FVUGZKDGWGKCFE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052937488.txt b/BAFG/MSBNK-BAFG-CSL26052937488.txt index 8b72614a2d9..9cbc9b1ecf3 100644 --- a/BAFG/MSBNK-BAFG-CSL26052937488.txt +++ b/BAFG/MSBNK-BAFG-CSL26052937488.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1CC2=C(CC1(C)C(=O)C)C(CCC2)(C)C CH$IUPAC: InChI=1S/C16H26O/c1-11-9-13-7-6-8-15(3,4)14(13)10-16(11,5)12(2)17/h11H,6-10H2,1-5H3 CH$LINK: CAS 54464-57-2 CH$LINK: INCHIKEY FVUGZKDGWGKCFE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052937489.txt b/BAFG/MSBNK-BAFG-CSL26052937489.txt index 33ce6f39ded..8fa81edd0cb 100644 --- a/BAFG/MSBNK-BAFG-CSL26052937489.txt +++ b/BAFG/MSBNK-BAFG-CSL26052937489.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1CC2=C(CC1(C)C(=O)C)C(CCC2)(C)C CH$IUPAC: InChI=1S/C16H26O/c1-11-9-13-7-6-8-15(3,4)14(13)10-16(11,5)12(2)17/h11H,6-10H2,1-5H3 CH$LINK: CAS 54464-57-2 CH$LINK: INCHIKEY FVUGZKDGWGKCFE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052937490.txt b/BAFG/MSBNK-BAFG-CSL26052937490.txt index da2a44e06f5..534bc7d768b 100644 --- a/BAFG/MSBNK-BAFG-CSL26052937490.txt +++ b/BAFG/MSBNK-BAFG-CSL26052937490.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1CC2=C(CC1(C)C(=O)C)C(CCC2)(C)C CH$IUPAC: InChI=1S/C16H26O/c1-11-9-13-7-6-8-15(3,4)14(13)10-16(11,5)12(2)17/h11H,6-10H2,1-5H3 CH$LINK: CAS 54464-57-2 CH$LINK: INCHIKEY FVUGZKDGWGKCFE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052937491.txt b/BAFG/MSBNK-BAFG-CSL26052937491.txt index dbfaa9ea2ff..89916d10677 100644 --- a/BAFG/MSBNK-BAFG-CSL26052937491.txt +++ b/BAFG/MSBNK-BAFG-CSL26052937491.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1CC2=C(CC1(C)C(=O)C)C(CCC2)(C)C CH$IUPAC: InChI=1S/C16H26O/c1-11-9-13-7-6-8-15(3,4)14(13)10-16(11,5)12(2)17/h11H,6-10H2,1-5H3 CH$LINK: CAS 54464-57-2 CH$LINK: INCHIKEY FVUGZKDGWGKCFE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052937492.txt b/BAFG/MSBNK-BAFG-CSL26052937492.txt index cc8779d0988..7e73894fea4 100644 --- a/BAFG/MSBNK-BAFG-CSL26052937492.txt +++ b/BAFG/MSBNK-BAFG-CSL26052937492.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1CC2=C(CC1(C)C(=O)C)C(CCC2)(C)C CH$IUPAC: InChI=1S/C16H26O/c1-11-9-13-7-6-8-15(3,4)14(13)10-16(11,5)12(2)17/h11H,6-10H2,1-5H3 CH$LINK: CAS 54464-57-2 CH$LINK: INCHIKEY FVUGZKDGWGKCFE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052937493.txt b/BAFG/MSBNK-BAFG-CSL26052937493.txt index 7f841f67e9e..8e4c3146084 100644 --- a/BAFG/MSBNK-BAFG-CSL26052937493.txt +++ b/BAFG/MSBNK-BAFG-CSL26052937493.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1CC2=C(CC1(C)C(=O)C)C(CCC2)(C)C CH$IUPAC: InChI=1S/C16H26O/c1-11-9-13-7-6-8-15(3,4)14(13)10-16(11,5)12(2)17/h11H,6-10H2,1-5H3 CH$LINK: CAS 54464-57-2 CH$LINK: INCHIKEY FVUGZKDGWGKCFE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052937494.txt b/BAFG/MSBNK-BAFG-CSL26052937494.txt index 649daab099f..7fc96bfcce4 100644 --- a/BAFG/MSBNK-BAFG-CSL26052937494.txt +++ b/BAFG/MSBNK-BAFG-CSL26052937494.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1CC2=C(CC1(C)C(=O)C)C(CCC2)(C)C CH$IUPAC: InChI=1S/C16H26O/c1-11-9-13-7-6-8-15(3,4)14(13)10-16(11,5)12(2)17/h11H,6-10H2,1-5H3 CH$LINK: CAS 54464-57-2 CH$LINK: INCHIKEY FVUGZKDGWGKCFE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052937495.txt b/BAFG/MSBNK-BAFG-CSL26052937495.txt index c68c0ca4979..d3be0bd0562 100644 --- a/BAFG/MSBNK-BAFG-CSL26052937495.txt +++ b/BAFG/MSBNK-BAFG-CSL26052937495.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1CC2=C(CC1(C)C(=O)C)C(CCC2)(C)C CH$IUPAC: InChI=1S/C16H26O/c1-11-9-13-7-6-8-15(3,4)14(13)10-16(11,5)12(2)17/h11H,6-10H2,1-5H3 CH$LINK: CAS 54464-57-2 CH$LINK: INCHIKEY FVUGZKDGWGKCFE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052937496.txt b/BAFG/MSBNK-BAFG-CSL26052937496.txt index 826443950d9..66dddb3803e 100644 --- a/BAFG/MSBNK-BAFG-CSL26052937496.txt +++ b/BAFG/MSBNK-BAFG-CSL26052937496.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1CC2=C(CC1(C)C(=O)C)C(CCC2)(C)C CH$IUPAC: InChI=1S/C16H26O/c1-11-9-13-7-6-8-15(3,4)14(13)10-16(11,5)12(2)17/h11H,6-10H2,1-5H3 CH$LINK: CAS 54464-57-2 CH$LINK: INCHIKEY FVUGZKDGWGKCFE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0001831; Organic compounds; Organic oxygen compounds; Organooxygen compounds; Carbonyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052937497.txt b/BAFG/MSBNK-BAFG-CSL26052937497.txt index 0253855c64a..8410cce1742 100644 --- a/BAFG/MSBNK-BAFG-CSL26052937497.txt +++ b/BAFG/MSBNK-BAFG-CSL26052937497.txt @@ -14,6 +14,7 @@ CH$SMILES: CN(C)C(=S)SSC(=S)N(C)C CH$IUPAC: InChI=1S/C6H12N2S4/c1-7(2)5(9)11-12-6(10)8(3)4/h1-4H3 CH$LINK: CAS 137-26-8 CH$LINK: INCHIKEY KUAZQDVKQLNFPE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052937498.txt b/BAFG/MSBNK-BAFG-CSL26052937498.txt index 83c4a247963..1d754116236 100644 --- a/BAFG/MSBNK-BAFG-CSL26052937498.txt +++ b/BAFG/MSBNK-BAFG-CSL26052937498.txt @@ -14,6 +14,7 @@ CH$SMILES: CN(C)C(=S)SSC(=S)N(C)C CH$IUPAC: InChI=1S/C6H12N2S4/c1-7(2)5(9)11-12-6(10)8(3)4/h1-4H3 CH$LINK: CAS 137-26-8 CH$LINK: INCHIKEY KUAZQDVKQLNFPE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052937499.txt b/BAFG/MSBNK-BAFG-CSL26052937499.txt index 615b58ce6ef..9f64adbc58b 100644 --- a/BAFG/MSBNK-BAFG-CSL26052937499.txt +++ b/BAFG/MSBNK-BAFG-CSL26052937499.txt @@ -14,6 +14,7 @@ CH$SMILES: CN(C)C(=S)SSC(=S)N(C)C CH$IUPAC: InChI=1S/C6H12N2S4/c1-7(2)5(9)11-12-6(10)8(3)4/h1-4H3 CH$LINK: CAS 137-26-8 CH$LINK: INCHIKEY KUAZQDVKQLNFPE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052937500.txt b/BAFG/MSBNK-BAFG-CSL26052937500.txt index fb98d7f9369..9c2c0db3f67 100644 --- a/BAFG/MSBNK-BAFG-CSL26052937500.txt +++ b/BAFG/MSBNK-BAFG-CSL26052937500.txt @@ -14,6 +14,7 @@ CH$SMILES: CN(C)C(=S)SSC(=S)N(C)C CH$IUPAC: InChI=1S/C6H12N2S4/c1-7(2)5(9)11-12-6(10)8(3)4/h1-4H3 CH$LINK: CAS 137-26-8 CH$LINK: INCHIKEY KUAZQDVKQLNFPE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052937501.txt b/BAFG/MSBNK-BAFG-CSL26052937501.txt index a92c9a08208..1f4b81e2f21 100644 --- a/BAFG/MSBNK-BAFG-CSL26052937501.txt +++ b/BAFG/MSBNK-BAFG-CSL26052937501.txt @@ -14,6 +14,7 @@ CH$SMILES: CN(C)C(=S)SSC(=S)N(C)C CH$IUPAC: InChI=1S/C6H12N2S4/c1-7(2)5(9)11-12-6(10)8(3)4/h1-4H3 CH$LINK: CAS 137-26-8 CH$LINK: INCHIKEY KUAZQDVKQLNFPE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052937502.txt b/BAFG/MSBNK-BAFG-CSL26052937502.txt index 1b8399b0bab..4560d91cdb3 100644 --- a/BAFG/MSBNK-BAFG-CSL26052937502.txt +++ b/BAFG/MSBNK-BAFG-CSL26052937502.txt @@ -14,6 +14,7 @@ CH$SMILES: CN(C)C(=S)SSC(=S)N(C)C CH$IUPAC: InChI=1S/C6H12N2S4/c1-7(2)5(9)11-12-6(10)8(3)4/h1-4H3 CH$LINK: CAS 137-26-8 CH$LINK: INCHIKEY KUAZQDVKQLNFPE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052937503.txt b/BAFG/MSBNK-BAFG-CSL26052937503.txt index 4c7ab3d66c9..f5f84b56ce2 100644 --- a/BAFG/MSBNK-BAFG-CSL26052937503.txt +++ b/BAFG/MSBNK-BAFG-CSL26052937503.txt @@ -14,6 +14,7 @@ CH$SMILES: CN(C)C(=S)SSC(=S)N(C)C CH$IUPAC: InChI=1S/C6H12N2S4/c1-7(2)5(9)11-12-6(10)8(3)4/h1-4H3 CH$LINK: CAS 137-26-8 CH$LINK: INCHIKEY KUAZQDVKQLNFPE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052937504.txt b/BAFG/MSBNK-BAFG-CSL26052937504.txt index 30ed19993b7..b1f3e28abdb 100644 --- a/BAFG/MSBNK-BAFG-CSL26052937504.txt +++ b/BAFG/MSBNK-BAFG-CSL26052937504.txt @@ -14,6 +14,7 @@ CH$SMILES: CN(C)C(=S)SSC(=S)N(C)C CH$IUPAC: InChI=1S/C6H12N2S4/c1-7(2)5(9)11-12-6(10)8(3)4/h1-4H3 CH$LINK: CAS 137-26-8 CH$LINK: INCHIKEY KUAZQDVKQLNFPE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052937505.txt b/BAFG/MSBNK-BAFG-CSL26052937505.txt index c7847e505d2..15fdd4bb86c 100644 --- a/BAFG/MSBNK-BAFG-CSL26052937505.txt +++ b/BAFG/MSBNK-BAFG-CSL26052937505.txt @@ -14,6 +14,7 @@ CH$SMILES: CN(C)C(=S)SSC(=S)N(C)C CH$IUPAC: InChI=1S/C6H12N2S4/c1-7(2)5(9)11-12-6(10)8(3)4/h1-4H3 CH$LINK: CAS 137-26-8 CH$LINK: INCHIKEY KUAZQDVKQLNFPE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052937506.txt b/BAFG/MSBNK-BAFG-CSL26052937506.txt index 955f5d28784..e3c64b98c55 100644 --- a/BAFG/MSBNK-BAFG-CSL26052937506.txt +++ b/BAFG/MSBNK-BAFG-CSL26052937506.txt @@ -14,6 +14,7 @@ CH$SMILES: CN(C)C(=S)SSC(=S)N(C)C CH$IUPAC: InChI=1S/C6H12N2S4/c1-7(2)5(9)11-12-6(10)8(3)4/h1-4H3 CH$LINK: CAS 137-26-8 CH$LINK: INCHIKEY KUAZQDVKQLNFPE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052937507.txt b/BAFG/MSBNK-BAFG-CSL26052937507.txt index 349e5a3f5c5..bd38d5a8028 100644 --- a/BAFG/MSBNK-BAFG-CSL26052937507.txt +++ b/BAFG/MSBNK-BAFG-CSL26052937507.txt @@ -14,6 +14,7 @@ CH$SMILES: CN(C)C(=S)SSC(=S)N(C)C CH$IUPAC: InChI=1S/C6H12N2S4/c1-7(2)5(9)11-12-6(10)8(3)4/h1-4H3 CH$LINK: CAS 137-26-8 CH$LINK: INCHIKEY KUAZQDVKQLNFPE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052937508.txt b/BAFG/MSBNK-BAFG-CSL26052937508.txt index eb052ab4d3c..c0604afffe2 100644 --- a/BAFG/MSBNK-BAFG-CSL26052937508.txt +++ b/BAFG/MSBNK-BAFG-CSL26052937508.txt @@ -14,6 +14,7 @@ CH$SMILES: CN(C)C(=S)SSC(=S)N(C)C CH$IUPAC: InChI=1S/C6H12N2S4/c1-7(2)5(9)11-12-6(10)8(3)4/h1-4H3 CH$LINK: CAS 137-26-8 CH$LINK: INCHIKEY KUAZQDVKQLNFPE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052937509.txt b/BAFG/MSBNK-BAFG-CSL26052937509.txt index b6df00b9928..2c5e6a3dd5d 100644 --- a/BAFG/MSBNK-BAFG-CSL26052937509.txt +++ b/BAFG/MSBNK-BAFG-CSL26052937509.txt @@ -14,6 +14,7 @@ CH$SMILES: CN(C)C(=S)SSC(=S)N(C)C CH$IUPAC: InChI=1S/C6H12N2S4/c1-7(2)5(9)11-12-6(10)8(3)4/h1-4H3 CH$LINK: CAS 137-26-8 CH$LINK: INCHIKEY KUAZQDVKQLNFPE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052937510.txt b/BAFG/MSBNK-BAFG-CSL26052937510.txt index e90c608f093..e27570b799d 100644 --- a/BAFG/MSBNK-BAFG-CSL26052937510.txt +++ b/BAFG/MSBNK-BAFG-CSL26052937510.txt @@ -14,6 +14,7 @@ CH$SMILES: CN(C)C(=S)SSC(=S)N(C)C CH$IUPAC: InChI=1S/C6H12N2S4/c1-7(2)5(9)11-12-6(10)8(3)4/h1-4H3 CH$LINK: CAS 137-26-8 CH$LINK: INCHIKEY KUAZQDVKQLNFPE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052937511.txt b/BAFG/MSBNK-BAFG-CSL26052937511.txt index 38b6b29ebf1..0f19e2f47fa 100644 --- a/BAFG/MSBNK-BAFG-CSL26052937511.txt +++ b/BAFG/MSBNK-BAFG-CSL26052937511.txt @@ -14,6 +14,7 @@ CH$SMILES: CN(C)C(=S)SSC(=S)N(C)C CH$IUPAC: InChI=1S/C6H12N2S4/c1-7(2)5(9)11-12-6(10)8(3)4/h1-4H3 CH$LINK: CAS 137-26-8 CH$LINK: INCHIKEY KUAZQDVKQLNFPE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052937512.txt b/BAFG/MSBNK-BAFG-CSL26052937512.txt index 4186e3c4a22..950a3bd575c 100644 --- a/BAFG/MSBNK-BAFG-CSL26052937512.txt +++ b/BAFG/MSBNK-BAFG-CSL26052937512.txt @@ -14,6 +14,7 @@ CH$SMILES: CN(C)C(=S)SSC(=S)N(C)C CH$IUPAC: InChI=1S/C6H12N2S4/c1-7(2)5(9)11-12-6(10)8(3)4/h1-4H3 CH$LINK: CAS 137-26-8 CH$LINK: INCHIKEY KUAZQDVKQLNFPE-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0002449; Organic compounds; Organic nitrogen compounds; Organonitrogen compounds; Amines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052937513.txt b/BAFG/MSBNK-BAFG-CSL26052937513.txt index 2e9590027f2..af9340aa2c5 100644 --- a/BAFG/MSBNK-BAFG-CSL26052937513.txt +++ b/BAFG/MSBNK-BAFG-CSL26052937513.txt @@ -14,6 +14,7 @@ CH$SMILES: C1COCCN1SC2=NC3=CC=CC=C3S2 CH$IUPAC: InChI=1S/C11H12N2OS2/c1-2-4-10-9(3-1)12-11(15-10)16-13-5-7-14-8-6-13/h1-4H,5-8H2 CH$LINK: CAS 102-77-2 CH$LINK: INCHIKEY MHKLKWCYGIBEQF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052937514.txt b/BAFG/MSBNK-BAFG-CSL26052937514.txt index 8a8a41f5d34..707d773e928 100644 --- a/BAFG/MSBNK-BAFG-CSL26052937514.txt +++ b/BAFG/MSBNK-BAFG-CSL26052937514.txt @@ -14,6 +14,7 @@ CH$SMILES: C1COCCN1SC2=NC3=CC=CC=C3S2 CH$IUPAC: InChI=1S/C11H12N2OS2/c1-2-4-10-9(3-1)12-11(15-10)16-13-5-7-14-8-6-13/h1-4H,5-8H2 CH$LINK: CAS 102-77-2 CH$LINK: INCHIKEY MHKLKWCYGIBEQF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052937515.txt b/BAFG/MSBNK-BAFG-CSL26052937515.txt index b7aea2c7a50..73c463630ef 100644 --- a/BAFG/MSBNK-BAFG-CSL26052937515.txt +++ b/BAFG/MSBNK-BAFG-CSL26052937515.txt @@ -14,6 +14,7 @@ CH$SMILES: C1COCCN1SC2=NC3=CC=CC=C3S2 CH$IUPAC: InChI=1S/C11H12N2OS2/c1-2-4-10-9(3-1)12-11(15-10)16-13-5-7-14-8-6-13/h1-4H,5-8H2 CH$LINK: CAS 102-77-2 CH$LINK: INCHIKEY MHKLKWCYGIBEQF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052937516.txt b/BAFG/MSBNK-BAFG-CSL26052937516.txt index db203ef8adc..0399e9ff1a3 100644 --- a/BAFG/MSBNK-BAFG-CSL26052937516.txt +++ b/BAFG/MSBNK-BAFG-CSL26052937516.txt @@ -14,6 +14,7 @@ CH$SMILES: C1COCCN1SC2=NC3=CC=CC=C3S2 CH$IUPAC: InChI=1S/C11H12N2OS2/c1-2-4-10-9(3-1)12-11(15-10)16-13-5-7-14-8-6-13/h1-4H,5-8H2 CH$LINK: CAS 102-77-2 CH$LINK: INCHIKEY MHKLKWCYGIBEQF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052937517.txt b/BAFG/MSBNK-BAFG-CSL26052937517.txt index 2e308470893..60ae6340072 100644 --- a/BAFG/MSBNK-BAFG-CSL26052937517.txt +++ b/BAFG/MSBNK-BAFG-CSL26052937517.txt @@ -14,6 +14,7 @@ CH$SMILES: C1COCCN1SC2=NC3=CC=CC=C3S2 CH$IUPAC: InChI=1S/C11H12N2OS2/c1-2-4-10-9(3-1)12-11(15-10)16-13-5-7-14-8-6-13/h1-4H,5-8H2 CH$LINK: CAS 102-77-2 CH$LINK: INCHIKEY MHKLKWCYGIBEQF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052937518.txt b/BAFG/MSBNK-BAFG-CSL26052937518.txt index 24add3e4060..7d0ff5ecc1a 100644 --- a/BAFG/MSBNK-BAFG-CSL26052937518.txt +++ b/BAFG/MSBNK-BAFG-CSL26052937518.txt @@ -14,6 +14,7 @@ CH$SMILES: C1COCCN1SC2=NC3=CC=CC=C3S2 CH$IUPAC: InChI=1S/C11H12N2OS2/c1-2-4-10-9(3-1)12-11(15-10)16-13-5-7-14-8-6-13/h1-4H,5-8H2 CH$LINK: CAS 102-77-2 CH$LINK: INCHIKEY MHKLKWCYGIBEQF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052937519.txt b/BAFG/MSBNK-BAFG-CSL26052937519.txt index 3ef0591e370..3203fb300f6 100644 --- a/BAFG/MSBNK-BAFG-CSL26052937519.txt +++ b/BAFG/MSBNK-BAFG-CSL26052937519.txt @@ -14,6 +14,7 @@ CH$SMILES: C1COCCN1SC2=NC3=CC=CC=C3S2 CH$IUPAC: InChI=1S/C11H12N2OS2/c1-2-4-10-9(3-1)12-11(15-10)16-13-5-7-14-8-6-13/h1-4H,5-8H2 CH$LINK: CAS 102-77-2 CH$LINK: INCHIKEY MHKLKWCYGIBEQF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052937520.txt b/BAFG/MSBNK-BAFG-CSL26052937520.txt index 643f5b10ce8..de257598fad 100644 --- a/BAFG/MSBNK-BAFG-CSL26052937520.txt +++ b/BAFG/MSBNK-BAFG-CSL26052937520.txt @@ -14,6 +14,7 @@ CH$SMILES: C1COCCN1SC2=NC3=CC=CC=C3S2 CH$IUPAC: InChI=1S/C11H12N2OS2/c1-2-4-10-9(3-1)12-11(15-10)16-13-5-7-14-8-6-13/h1-4H,5-8H2 CH$LINK: CAS 102-77-2 CH$LINK: INCHIKEY MHKLKWCYGIBEQF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052937521.txt b/BAFG/MSBNK-BAFG-CSL26052937521.txt index c42e6b19c26..7eef535ba1d 100644 --- a/BAFG/MSBNK-BAFG-CSL26052937521.txt +++ b/BAFG/MSBNK-BAFG-CSL26052937521.txt @@ -14,6 +14,7 @@ CH$SMILES: C1COCCN1SC2=NC3=CC=CC=C3S2 CH$IUPAC: InChI=1S/C11H12N2OS2/c1-2-4-10-9(3-1)12-11(15-10)16-13-5-7-14-8-6-13/h1-4H,5-8H2 CH$LINK: CAS 102-77-2 CH$LINK: INCHIKEY MHKLKWCYGIBEQF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052937522.txt b/BAFG/MSBNK-BAFG-CSL26052937522.txt index fc920aacf04..b7c286dd40a 100644 --- a/BAFG/MSBNK-BAFG-CSL26052937522.txt +++ b/BAFG/MSBNK-BAFG-CSL26052937522.txt @@ -14,6 +14,7 @@ CH$SMILES: C1COCCN1SC2=NC3=CC=CC=C3S2 CH$IUPAC: InChI=1S/C11H12N2OS2/c1-2-4-10-9(3-1)12-11(15-10)16-13-5-7-14-8-6-13/h1-4H,5-8H2 CH$LINK: CAS 102-77-2 CH$LINK: INCHIKEY MHKLKWCYGIBEQF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052937523.txt b/BAFG/MSBNK-BAFG-CSL26052937523.txt index c5b31c5412f..4277b8c6f33 100644 --- a/BAFG/MSBNK-BAFG-CSL26052937523.txt +++ b/BAFG/MSBNK-BAFG-CSL26052937523.txt @@ -14,6 +14,7 @@ CH$SMILES: C1COCCN1SC2=NC3=CC=CC=C3S2 CH$IUPAC: InChI=1S/C11H12N2OS2/c1-2-4-10-9(3-1)12-11(15-10)16-13-5-7-14-8-6-13/h1-4H,5-8H2 CH$LINK: CAS 102-77-2 CH$LINK: INCHIKEY MHKLKWCYGIBEQF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052937524.txt b/BAFG/MSBNK-BAFG-CSL26052937524.txt index af89d527b37..bca94148521 100644 --- a/BAFG/MSBNK-BAFG-CSL26052937524.txt +++ b/BAFG/MSBNK-BAFG-CSL26052937524.txt @@ -14,6 +14,7 @@ CH$SMILES: C1COCCN1SC2=NC3=CC=CC=C3S2 CH$IUPAC: InChI=1S/C11H12N2OS2/c1-2-4-10-9(3-1)12-11(15-10)16-13-5-7-14-8-6-13/h1-4H,5-8H2 CH$LINK: CAS 102-77-2 CH$LINK: INCHIKEY MHKLKWCYGIBEQF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052937525.txt b/BAFG/MSBNK-BAFG-CSL26052937525.txt index e05433cdff7..6aa237e57ea 100644 --- a/BAFG/MSBNK-BAFG-CSL26052937525.txt +++ b/BAFG/MSBNK-BAFG-CSL26052937525.txt @@ -14,6 +14,7 @@ CH$SMILES: C1COCCN1SC2=NC3=CC=CC=C3S2 CH$IUPAC: InChI=1S/C11H12N2OS2/c1-2-4-10-9(3-1)12-11(15-10)16-13-5-7-14-8-6-13/h1-4H,5-8H2 CH$LINK: CAS 102-77-2 CH$LINK: INCHIKEY MHKLKWCYGIBEQF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052937526.txt b/BAFG/MSBNK-BAFG-CSL26052937526.txt index 14dd513e908..53f22aa0e0d 100644 --- a/BAFG/MSBNK-BAFG-CSL26052937526.txt +++ b/BAFG/MSBNK-BAFG-CSL26052937526.txt @@ -14,6 +14,7 @@ CH$SMILES: C1COCCN1SC2=NC3=CC=CC=C3S2 CH$IUPAC: InChI=1S/C11H12N2OS2/c1-2-4-10-9(3-1)12-11(15-10)16-13-5-7-14-8-6-13/h1-4H,5-8H2 CH$LINK: CAS 102-77-2 CH$LINK: INCHIKEY MHKLKWCYGIBEQF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052937527.txt b/BAFG/MSBNK-BAFG-CSL26052937527.txt index 803ecb23b61..95fdbf72cc9 100644 --- a/BAFG/MSBNK-BAFG-CSL26052937527.txt +++ b/BAFG/MSBNK-BAFG-CSL26052937527.txt @@ -14,6 +14,7 @@ CH$SMILES: C1COCCN1SC2=NC3=CC=CC=C3S2 CH$IUPAC: InChI=1S/C11H12N2OS2/c1-2-4-10-9(3-1)12-11(15-10)16-13-5-7-14-8-6-13/h1-4H,5-8H2 CH$LINK: CAS 102-77-2 CH$LINK: INCHIKEY MHKLKWCYGIBEQF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052937528.txt b/BAFG/MSBNK-BAFG-CSL26052937528.txt index 9eb774965f9..7c66e534df8 100644 --- a/BAFG/MSBNK-BAFG-CSL26052937528.txt +++ b/BAFG/MSBNK-BAFG-CSL26052937528.txt @@ -14,6 +14,7 @@ CH$SMILES: C1COCCN1SC2=NC3=CC=CC=C3S2 CH$IUPAC: InChI=1S/C11H12N2OS2/c1-2-4-10-9(3-1)12-11(15-10)16-13-5-7-14-8-6-13/h1-4H,5-8H2 CH$LINK: CAS 102-77-2 CH$LINK: INCHIKEY MHKLKWCYGIBEQF-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000311; Organic compounds; Organoheterocyclic compounds; Benzothiazoles AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052937529.txt b/BAFG/MSBNK-BAFG-CSL26052937529.txt index 290ba6988ee..76d50c1b337 100644 --- a/BAFG/MSBNK-BAFG-CSL26052937529.txt +++ b/BAFG/MSBNK-BAFG-CSL26052937529.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=CC=C1C2=CC=C(C=C2)N)N CH$IUPAC: InChI=1S/C12H12N2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H,13-14H2 CH$LINK: CAS 92-87-5 CH$LINK: INCHIKEY HFACYLZERDEVSX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052937530.txt b/BAFG/MSBNK-BAFG-CSL26052937530.txt index 7f4edd00815..56108f09d63 100644 --- a/BAFG/MSBNK-BAFG-CSL26052937530.txt +++ b/BAFG/MSBNK-BAFG-CSL26052937530.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=CC=C1C2=CC=C(C=C2)N)N CH$IUPAC: InChI=1S/C12H12N2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H,13-14H2 CH$LINK: CAS 92-87-5 CH$LINK: INCHIKEY HFACYLZERDEVSX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052937531.txt b/BAFG/MSBNK-BAFG-CSL26052937531.txt index 6adf49e94e4..ff622fe4cbc 100644 --- a/BAFG/MSBNK-BAFG-CSL26052937531.txt +++ b/BAFG/MSBNK-BAFG-CSL26052937531.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=CC=C1C2=CC=C(C=C2)N)N CH$IUPAC: InChI=1S/C12H12N2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H,13-14H2 CH$LINK: CAS 92-87-5 CH$LINK: INCHIKEY HFACYLZERDEVSX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052937532.txt b/BAFG/MSBNK-BAFG-CSL26052937532.txt index c27287e3ad3..7285da8cfbe 100644 --- a/BAFG/MSBNK-BAFG-CSL26052937532.txt +++ b/BAFG/MSBNK-BAFG-CSL26052937532.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=CC=C1C2=CC=C(C=C2)N)N CH$IUPAC: InChI=1S/C12H12N2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H,13-14H2 CH$LINK: CAS 92-87-5 CH$LINK: INCHIKEY HFACYLZERDEVSX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052937533.txt b/BAFG/MSBNK-BAFG-CSL26052937533.txt index f85f90597e2..bb86a1e9f61 100644 --- a/BAFG/MSBNK-BAFG-CSL26052937533.txt +++ b/BAFG/MSBNK-BAFG-CSL26052937533.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=CC=C1C2=CC=C(C=C2)N)N CH$IUPAC: InChI=1S/C12H12N2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H,13-14H2 CH$LINK: CAS 92-87-5 CH$LINK: INCHIKEY HFACYLZERDEVSX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052937534.txt b/BAFG/MSBNK-BAFG-CSL26052937534.txt index d214c9e58c5..49bebfeb3e9 100644 --- a/BAFG/MSBNK-BAFG-CSL26052937534.txt +++ b/BAFG/MSBNK-BAFG-CSL26052937534.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=CC=C1C2=CC=C(C=C2)N)N CH$IUPAC: InChI=1S/C12H12N2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H,13-14H2 CH$LINK: CAS 92-87-5 CH$LINK: INCHIKEY HFACYLZERDEVSX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052937535.txt b/BAFG/MSBNK-BAFG-CSL26052937535.txt index c9053e4cb59..c6b8927a38f 100644 --- a/BAFG/MSBNK-BAFG-CSL26052937535.txt +++ b/BAFG/MSBNK-BAFG-CSL26052937535.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=CC=C1C2=CC=C(C=C2)N)N CH$IUPAC: InChI=1S/C12H12N2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H,13-14H2 CH$LINK: CAS 92-87-5 CH$LINK: INCHIKEY HFACYLZERDEVSX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052937536.txt b/BAFG/MSBNK-BAFG-CSL26052937536.txt index 1457125054e..30496c1497e 100644 --- a/BAFG/MSBNK-BAFG-CSL26052937536.txt +++ b/BAFG/MSBNK-BAFG-CSL26052937536.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=CC=C1C2=CC=C(C=C2)N)N CH$IUPAC: InChI=1S/C12H12N2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H,13-14H2 CH$LINK: CAS 92-87-5 CH$LINK: INCHIKEY HFACYLZERDEVSX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052937537.txt b/BAFG/MSBNK-BAFG-CSL26052937537.txt index 6d9c2cf49fa..676a8fe76b2 100644 --- a/BAFG/MSBNK-BAFG-CSL26052937537.txt +++ b/BAFG/MSBNK-BAFG-CSL26052937537.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=CC=C1C2=CC=C(C=C2)N)N CH$IUPAC: InChI=1S/C12H12N2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H,13-14H2 CH$LINK: CAS 92-87-5 CH$LINK: INCHIKEY HFACYLZERDEVSX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052937538.txt b/BAFG/MSBNK-BAFG-CSL26052937538.txt index d7bc373e9cb..b702b9f544d 100644 --- a/BAFG/MSBNK-BAFG-CSL26052937538.txt +++ b/BAFG/MSBNK-BAFG-CSL26052937538.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=CC=C1C2=CC=C(C=C2)N)N CH$IUPAC: InChI=1S/C12H12N2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H,13-14H2 CH$LINK: CAS 92-87-5 CH$LINK: INCHIKEY HFACYLZERDEVSX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052937539.txt b/BAFG/MSBNK-BAFG-CSL26052937539.txt index 8d5f330a77d..0e205d91b3b 100644 --- a/BAFG/MSBNK-BAFG-CSL26052937539.txt +++ b/BAFG/MSBNK-BAFG-CSL26052937539.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=CC=C1C2=CC=C(C=C2)N)N CH$IUPAC: InChI=1S/C12H12N2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H,13-14H2 CH$LINK: CAS 92-87-5 CH$LINK: INCHIKEY HFACYLZERDEVSX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052937540.txt b/BAFG/MSBNK-BAFG-CSL26052937540.txt index f8c17cdc49a..0cd69dc2315 100644 --- a/BAFG/MSBNK-BAFG-CSL26052937540.txt +++ b/BAFG/MSBNK-BAFG-CSL26052937540.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=CC=C1C2=CC=C(C=C2)N)N CH$IUPAC: InChI=1S/C12H12N2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H,13-14H2 CH$LINK: CAS 92-87-5 CH$LINK: INCHIKEY HFACYLZERDEVSX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052937541.txt b/BAFG/MSBNK-BAFG-CSL26052937541.txt index 3773cdf46a0..3a0ce845685 100644 --- a/BAFG/MSBNK-BAFG-CSL26052937541.txt +++ b/BAFG/MSBNK-BAFG-CSL26052937541.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=CC=C1C2=CC=C(C=C2)N)N CH$IUPAC: InChI=1S/C12H12N2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H,13-14H2 CH$LINK: CAS 92-87-5 CH$LINK: INCHIKEY HFACYLZERDEVSX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052937542.txt b/BAFG/MSBNK-BAFG-CSL26052937542.txt index f382835b191..d5ad6077d0c 100644 --- a/BAFG/MSBNK-BAFG-CSL26052937542.txt +++ b/BAFG/MSBNK-BAFG-CSL26052937542.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=CC=C1C2=CC=C(C=C2)N)N CH$IUPAC: InChI=1S/C12H12N2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H,13-14H2 CH$LINK: CAS 92-87-5 CH$LINK: INCHIKEY HFACYLZERDEVSX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052937543.txt b/BAFG/MSBNK-BAFG-CSL26052937543.txt index baf218a5492..681346dba39 100644 --- a/BAFG/MSBNK-BAFG-CSL26052937543.txt +++ b/BAFG/MSBNK-BAFG-CSL26052937543.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=CC=C1C2=CC=C(C=C2)N)N CH$IUPAC: InChI=1S/C12H12N2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H,13-14H2 CH$LINK: CAS 92-87-5 CH$LINK: INCHIKEY HFACYLZERDEVSX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052937544.txt b/BAFG/MSBNK-BAFG-CSL26052937544.txt index 190fad33d7d..22a37652263 100644 --- a/BAFG/MSBNK-BAFG-CSL26052937544.txt +++ b/BAFG/MSBNK-BAFG-CSL26052937544.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=CC=C1C2=CC=C(C=C2)N)N CH$IUPAC: InChI=1S/C12H12N2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H,13-14H2 CH$LINK: CAS 92-87-5 CH$LINK: INCHIKEY HFACYLZERDEVSX-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000041; Organic compounds; Benzenoids; Benzene and substituted derivatives; Biphenyls and derivatives AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052937545.txt b/BAFG/MSBNK-BAFG-CSL26052937545.txt index 9ab5482a518..f4dab6697bd 100644 --- a/BAFG/MSBNK-BAFG-CSL26052937545.txt +++ b/BAFG/MSBNK-BAFG-CSL26052937545.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=CC=C1N)S(=O)(=O)C2=CC=C(C=C2)N CH$IUPAC: InChI=1S/C12H12N2O2S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8H,13-14H2 CH$LINK: CAS 80-08-0 CH$LINK: INCHIKEY MQJKPEGWNLWLTK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004233; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052937546.txt b/BAFG/MSBNK-BAFG-CSL26052937546.txt index 6f3ac78d9d5..297b9510992 100644 --- a/BAFG/MSBNK-BAFG-CSL26052937546.txt +++ b/BAFG/MSBNK-BAFG-CSL26052937546.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=CC=C1N)S(=O)(=O)C2=CC=C(C=C2)N CH$IUPAC: InChI=1S/C12H12N2O2S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8H,13-14H2 CH$LINK: CAS 80-08-0 CH$LINK: INCHIKEY MQJKPEGWNLWLTK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004233; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052937547.txt b/BAFG/MSBNK-BAFG-CSL26052937547.txt index f0fe88a71e6..0df052c4679 100644 --- a/BAFG/MSBNK-BAFG-CSL26052937547.txt +++ b/BAFG/MSBNK-BAFG-CSL26052937547.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=CC=C1N)S(=O)(=O)C2=CC=C(C=C2)N CH$IUPAC: InChI=1S/C12H12N2O2S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8H,13-14H2 CH$LINK: CAS 80-08-0 CH$LINK: INCHIKEY MQJKPEGWNLWLTK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004233; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052937548.txt b/BAFG/MSBNK-BAFG-CSL26052937548.txt index 682e3bf0ad3..6d70ed2075c 100644 --- a/BAFG/MSBNK-BAFG-CSL26052937548.txt +++ b/BAFG/MSBNK-BAFG-CSL26052937548.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=CC=C1N)S(=O)(=O)C2=CC=C(C=C2)N CH$IUPAC: InChI=1S/C12H12N2O2S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8H,13-14H2 CH$LINK: CAS 80-08-0 CH$LINK: INCHIKEY MQJKPEGWNLWLTK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004233; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052937549.txt b/BAFG/MSBNK-BAFG-CSL26052937549.txt index 7ea64afec84..0074a11bc84 100644 --- a/BAFG/MSBNK-BAFG-CSL26052937549.txt +++ b/BAFG/MSBNK-BAFG-CSL26052937549.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=CC=C1N)S(=O)(=O)C2=CC=C(C=C2)N CH$IUPAC: InChI=1S/C12H12N2O2S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8H,13-14H2 CH$LINK: CAS 80-08-0 CH$LINK: INCHIKEY MQJKPEGWNLWLTK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004233; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052937550.txt b/BAFG/MSBNK-BAFG-CSL26052937550.txt index 29b1b77991c..a943eecb798 100644 --- a/BAFG/MSBNK-BAFG-CSL26052937550.txt +++ b/BAFG/MSBNK-BAFG-CSL26052937550.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=CC=C1N)S(=O)(=O)C2=CC=C(C=C2)N CH$IUPAC: InChI=1S/C12H12N2O2S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8H,13-14H2 CH$LINK: CAS 80-08-0 CH$LINK: INCHIKEY MQJKPEGWNLWLTK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004233; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052937551.txt b/BAFG/MSBNK-BAFG-CSL26052937551.txt index 9b012c1d328..5c2f20f5009 100644 --- a/BAFG/MSBNK-BAFG-CSL26052937551.txt +++ b/BAFG/MSBNK-BAFG-CSL26052937551.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=CC=C1N)S(=O)(=O)C2=CC=C(C=C2)N CH$IUPAC: InChI=1S/C12H12N2O2S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8H,13-14H2 CH$LINK: CAS 80-08-0 CH$LINK: INCHIKEY MQJKPEGWNLWLTK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004233; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052937552.txt b/BAFG/MSBNK-BAFG-CSL26052937552.txt index aa722d720fe..377cf8fd9ed 100644 --- a/BAFG/MSBNK-BAFG-CSL26052937552.txt +++ b/BAFG/MSBNK-BAFG-CSL26052937552.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=CC=C1N)S(=O)(=O)C2=CC=C(C=C2)N CH$IUPAC: InChI=1S/C12H12N2O2S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8H,13-14H2 CH$LINK: CAS 80-08-0 CH$LINK: INCHIKEY MQJKPEGWNLWLTK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004233; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052937553.txt b/BAFG/MSBNK-BAFG-CSL26052937553.txt index 9f6fbb1d9ea..3237b75d0af 100644 --- a/BAFG/MSBNK-BAFG-CSL26052937553.txt +++ b/BAFG/MSBNK-BAFG-CSL26052937553.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=CC=C1N)S(=O)(=O)C2=CC=C(C=C2)N CH$IUPAC: InChI=1S/C12H12N2O2S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8H,13-14H2 CH$LINK: CAS 80-08-0 CH$LINK: INCHIKEY MQJKPEGWNLWLTK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004233; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052937554.txt b/BAFG/MSBNK-BAFG-CSL26052937554.txt index cd61687b872..262f1243baf 100644 --- a/BAFG/MSBNK-BAFG-CSL26052937554.txt +++ b/BAFG/MSBNK-BAFG-CSL26052937554.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=CC=C1N)S(=O)(=O)C2=CC=C(C=C2)N CH$IUPAC: InChI=1S/C12H12N2O2S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8H,13-14H2 CH$LINK: CAS 80-08-0 CH$LINK: INCHIKEY MQJKPEGWNLWLTK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004233; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052937555.txt b/BAFG/MSBNK-BAFG-CSL26052937555.txt index cf340ad86bc..82b57eb03e5 100644 --- a/BAFG/MSBNK-BAFG-CSL26052937555.txt +++ b/BAFG/MSBNK-BAFG-CSL26052937555.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=CC=C1N)S(=O)(=O)C2=CC=C(C=C2)N CH$IUPAC: InChI=1S/C12H12N2O2S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8H,13-14H2 CH$LINK: CAS 80-08-0 CH$LINK: INCHIKEY MQJKPEGWNLWLTK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004233; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052937556.txt b/BAFG/MSBNK-BAFG-CSL26052937556.txt index ae42223c9ca..bf5120a5e04 100644 --- a/BAFG/MSBNK-BAFG-CSL26052937556.txt +++ b/BAFG/MSBNK-BAFG-CSL26052937556.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=CC=C1N)S(=O)(=O)C2=CC=C(C=C2)N CH$IUPAC: InChI=1S/C12H12N2O2S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8H,13-14H2 CH$LINK: CAS 80-08-0 CH$LINK: INCHIKEY MQJKPEGWNLWLTK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004233; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052937557.txt b/BAFG/MSBNK-BAFG-CSL26052937557.txt index bb74d1dac35..fe9926d1ada 100644 --- a/BAFG/MSBNK-BAFG-CSL26052937557.txt +++ b/BAFG/MSBNK-BAFG-CSL26052937557.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=CC=C1N)S(=O)(=O)C2=CC=C(C=C2)N CH$IUPAC: InChI=1S/C12H12N2O2S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8H,13-14H2 CH$LINK: CAS 80-08-0 CH$LINK: INCHIKEY MQJKPEGWNLWLTK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004233; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052937558.txt b/BAFG/MSBNK-BAFG-CSL26052937558.txt index cdfcec96f07..49280235767 100644 --- a/BAFG/MSBNK-BAFG-CSL26052937558.txt +++ b/BAFG/MSBNK-BAFG-CSL26052937558.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=CC=C1N)S(=O)(=O)C2=CC=C(C=C2)N CH$IUPAC: InChI=1S/C12H12N2O2S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8H,13-14H2 CH$LINK: CAS 80-08-0 CH$LINK: INCHIKEY MQJKPEGWNLWLTK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004233; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052937559.txt b/BAFG/MSBNK-BAFG-CSL26052937559.txt index dbf54f81659..4742b4fcccd 100644 --- a/BAFG/MSBNK-BAFG-CSL26052937559.txt +++ b/BAFG/MSBNK-BAFG-CSL26052937559.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=CC=C1N)S(=O)(=O)C2=CC=C(C=C2)N CH$IUPAC: InChI=1S/C12H12N2O2S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8H,13-14H2 CH$LINK: CAS 80-08-0 CH$LINK: INCHIKEY MQJKPEGWNLWLTK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004233; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052937560.txt b/BAFG/MSBNK-BAFG-CSL26052937560.txt index ffd25a197ac..d0c856f874d 100644 --- a/BAFG/MSBNK-BAFG-CSL26052937560.txt +++ b/BAFG/MSBNK-BAFG-CSL26052937560.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC(=CC=C1N)S(=O)(=O)C2=CC=C(C=C2)N CH$IUPAC: InChI=1S/C12H12N2O2S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8H,13-14H2 CH$LINK: CAS 80-08-0 CH$LINK: INCHIKEY MQJKPEGWNLWLTK-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004233; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzenesulfonyl compounds AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052937561.txt b/BAFG/MSBNK-BAFG-CSL26052937561.txt index 7bc69403107..529e9790857 100644 --- a/BAFG/MSBNK-BAFG-CSL26052937561.txt +++ b/BAFG/MSBNK-BAFG-CSL26052937561.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)NC2=CC=CC=C2 CH$IUPAC: InChI=1S/C12H11N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10,13H CH$LINK: CAS 122-39-4 CH$LINK: INCHIKEY DMBHHRLKUKUOEG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000284; Organic compounds; Benzenoids; Benzene and substituted derivatives; Aniline and substituted anilines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052937562.txt b/BAFG/MSBNK-BAFG-CSL26052937562.txt index 5fc7c52ea33..5e72b301c95 100644 --- a/BAFG/MSBNK-BAFG-CSL26052937562.txt +++ b/BAFG/MSBNK-BAFG-CSL26052937562.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)NC2=CC=CC=C2 CH$IUPAC: InChI=1S/C12H11N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10,13H CH$LINK: CAS 122-39-4 CH$LINK: INCHIKEY DMBHHRLKUKUOEG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000284; Organic compounds; Benzenoids; Benzene and substituted derivatives; Aniline and substituted anilines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052937563.txt b/BAFG/MSBNK-BAFG-CSL26052937563.txt index 0eb9047754a..215d6bf309b 100644 --- a/BAFG/MSBNK-BAFG-CSL26052937563.txt +++ b/BAFG/MSBNK-BAFG-CSL26052937563.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)NC2=CC=CC=C2 CH$IUPAC: InChI=1S/C12H11N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10,13H CH$LINK: CAS 122-39-4 CH$LINK: INCHIKEY DMBHHRLKUKUOEG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000284; Organic compounds; Benzenoids; Benzene and substituted derivatives; Aniline and substituted anilines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052937564.txt b/BAFG/MSBNK-BAFG-CSL26052937564.txt index 66079137eba..9905e4fd94c 100644 --- a/BAFG/MSBNK-BAFG-CSL26052937564.txt +++ b/BAFG/MSBNK-BAFG-CSL26052937564.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)NC2=CC=CC=C2 CH$IUPAC: InChI=1S/C12H11N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10,13H CH$LINK: CAS 122-39-4 CH$LINK: INCHIKEY DMBHHRLKUKUOEG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000284; Organic compounds; Benzenoids; Benzene and substituted derivatives; Aniline and substituted anilines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052937565.txt b/BAFG/MSBNK-BAFG-CSL26052937565.txt index 34ea201eee3..c0b87b43d29 100644 --- a/BAFG/MSBNK-BAFG-CSL26052937565.txt +++ b/BAFG/MSBNK-BAFG-CSL26052937565.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)NC2=CC=CC=C2 CH$IUPAC: InChI=1S/C12H11N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10,13H CH$LINK: CAS 122-39-4 CH$LINK: INCHIKEY DMBHHRLKUKUOEG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000284; Organic compounds; Benzenoids; Benzene and substituted derivatives; Aniline and substituted anilines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052937566.txt b/BAFG/MSBNK-BAFG-CSL26052937566.txt index 4488324fd1b..0937f60c0d9 100644 --- a/BAFG/MSBNK-BAFG-CSL26052937566.txt +++ b/BAFG/MSBNK-BAFG-CSL26052937566.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)NC2=CC=CC=C2 CH$IUPAC: InChI=1S/C12H11N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10,13H CH$LINK: CAS 122-39-4 CH$LINK: INCHIKEY DMBHHRLKUKUOEG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000284; Organic compounds; Benzenoids; Benzene and substituted derivatives; Aniline and substituted anilines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052937567.txt b/BAFG/MSBNK-BAFG-CSL26052937567.txt index d22b2e132c6..d31f46748d2 100644 --- a/BAFG/MSBNK-BAFG-CSL26052937567.txt +++ b/BAFG/MSBNK-BAFG-CSL26052937567.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)NC2=CC=CC=C2 CH$IUPAC: InChI=1S/C12H11N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10,13H CH$LINK: CAS 122-39-4 CH$LINK: INCHIKEY DMBHHRLKUKUOEG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000284; Organic compounds; Benzenoids; Benzene and substituted derivatives; Aniline and substituted anilines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052937568.txt b/BAFG/MSBNK-BAFG-CSL26052937568.txt index 94f00f00722..58d1781f98d 100644 --- a/BAFG/MSBNK-BAFG-CSL26052937568.txt +++ b/BAFG/MSBNK-BAFG-CSL26052937568.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)NC2=CC=CC=C2 CH$IUPAC: InChI=1S/C12H11N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10,13H CH$LINK: CAS 122-39-4 CH$LINK: INCHIKEY DMBHHRLKUKUOEG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000284; Organic compounds; Benzenoids; Benzene and substituted derivatives; Aniline and substituted anilines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052937569.txt b/BAFG/MSBNK-BAFG-CSL26052937569.txt index f8bed4106e3..818d0458f7c 100644 --- a/BAFG/MSBNK-BAFG-CSL26052937569.txt +++ b/BAFG/MSBNK-BAFG-CSL26052937569.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)NC2=CC=CC=C2 CH$IUPAC: InChI=1S/C12H11N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10,13H CH$LINK: CAS 122-39-4 CH$LINK: INCHIKEY DMBHHRLKUKUOEG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000284; Organic compounds; Benzenoids; Benzene and substituted derivatives; Aniline and substituted anilines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052937570.txt b/BAFG/MSBNK-BAFG-CSL26052937570.txt index 7f0f63200ab..ebdad08a8b6 100644 --- a/BAFG/MSBNK-BAFG-CSL26052937570.txt +++ b/BAFG/MSBNK-BAFG-CSL26052937570.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)NC2=CC=CC=C2 CH$IUPAC: InChI=1S/C12H11N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10,13H CH$LINK: CAS 122-39-4 CH$LINK: INCHIKEY DMBHHRLKUKUOEG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000284; Organic compounds; Benzenoids; Benzene and substituted derivatives; Aniline and substituted anilines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052937571.txt b/BAFG/MSBNK-BAFG-CSL26052937571.txt index 19040b5d458..13aa8be8f7e 100644 --- a/BAFG/MSBNK-BAFG-CSL26052937571.txt +++ b/BAFG/MSBNK-BAFG-CSL26052937571.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)NC2=CC=CC=C2 CH$IUPAC: InChI=1S/C12H11N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10,13H CH$LINK: CAS 122-39-4 CH$LINK: INCHIKEY DMBHHRLKUKUOEG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000284; Organic compounds; Benzenoids; Benzene and substituted derivatives; Aniline and substituted anilines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052937572.txt b/BAFG/MSBNK-BAFG-CSL26052937572.txt index 712c1a50c15..00abba2cda8 100644 --- a/BAFG/MSBNK-BAFG-CSL26052937572.txt +++ b/BAFG/MSBNK-BAFG-CSL26052937572.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)NC2=CC=CC=C2 CH$IUPAC: InChI=1S/C12H11N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10,13H CH$LINK: CAS 122-39-4 CH$LINK: INCHIKEY DMBHHRLKUKUOEG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000284; Organic compounds; Benzenoids; Benzene and substituted derivatives; Aniline and substituted anilines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052937573.txt b/BAFG/MSBNK-BAFG-CSL26052937573.txt index 079d8180db7..e028729a9b0 100644 --- a/BAFG/MSBNK-BAFG-CSL26052937573.txt +++ b/BAFG/MSBNK-BAFG-CSL26052937573.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)NC2=CC=CC=C2 CH$IUPAC: InChI=1S/C12H11N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10,13H CH$LINK: CAS 122-39-4 CH$LINK: INCHIKEY DMBHHRLKUKUOEG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000284; Organic compounds; Benzenoids; Benzene and substituted derivatives; Aniline and substituted anilines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052937574.txt b/BAFG/MSBNK-BAFG-CSL26052937574.txt index 4dd43391f45..fc2d8e72533 100644 --- a/BAFG/MSBNK-BAFG-CSL26052937574.txt +++ b/BAFG/MSBNK-BAFG-CSL26052937574.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)NC2=CC=CC=C2 CH$IUPAC: InChI=1S/C12H11N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10,13H CH$LINK: CAS 122-39-4 CH$LINK: INCHIKEY DMBHHRLKUKUOEG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000284; Organic compounds; Benzenoids; Benzene and substituted derivatives; Aniline and substituted anilines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052937575.txt b/BAFG/MSBNK-BAFG-CSL26052937575.txt index ae0df96f4cc..9d96738ab28 100644 --- a/BAFG/MSBNK-BAFG-CSL26052937575.txt +++ b/BAFG/MSBNK-BAFG-CSL26052937575.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)NC2=CC=CC=C2 CH$IUPAC: InChI=1S/C12H11N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10,13H CH$LINK: CAS 122-39-4 CH$LINK: INCHIKEY DMBHHRLKUKUOEG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000284; Organic compounds; Benzenoids; Benzene and substituted derivatives; Aniline and substituted anilines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052937576.txt b/BAFG/MSBNK-BAFG-CSL26052937576.txt index ff868ea98c2..1af8cee70e2 100644 --- a/BAFG/MSBNK-BAFG-CSL26052937576.txt +++ b/BAFG/MSBNK-BAFG-CSL26052937576.txt @@ -14,6 +14,7 @@ CH$SMILES: C1=CC=C(C=C1)NC2=CC=CC=C2 CH$IUPAC: InChI=1S/C12H11N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10,13H CH$LINK: CAS 122-39-4 CH$LINK: INCHIKEY DMBHHRLKUKUOEG-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000284; Organic compounds; Benzenoids; Benzene and substituted derivatives; Aniline and substituted anilines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052937577.txt b/BAFG/MSBNK-BAFG-CSL26052937577.txt index 5c9abfcb49e..a72bb63ab72 100644 --- a/BAFG/MSBNK-BAFG-CSL26052937577.txt +++ b/BAFG/MSBNK-BAFG-CSL26052937577.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=CN=C2C=CC3=C(C2=N1)N=C(N3C)N CH$IUPAC: InChI=1S/C11H11N5/c1-6-5-13-7-3-4-8-10(9(7)14-6)15-11(12)16(8)2/h3-5H,1-2H3,(H2,12,15) CH$LINK: CAS 77500-04-0 CH$LINK: INCHIKEY DVCCCQNKIYNAKB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004789; Organic compounds; Organoheterocyclic compounds; Diazanaphthalenes; Benzodiazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052937578.txt b/BAFG/MSBNK-BAFG-CSL26052937578.txt index a9fa3e2f877..1187a019f3e 100644 --- a/BAFG/MSBNK-BAFG-CSL26052937578.txt +++ b/BAFG/MSBNK-BAFG-CSL26052937578.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=CN=C2C=CC3=C(C2=N1)N=C(N3C)N CH$IUPAC: InChI=1S/C11H11N5/c1-6-5-13-7-3-4-8-10(9(7)14-6)15-11(12)16(8)2/h3-5H,1-2H3,(H2,12,15) CH$LINK: CAS 77500-04-0 CH$LINK: INCHIKEY DVCCCQNKIYNAKB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004789; Organic compounds; Organoheterocyclic compounds; Diazanaphthalenes; Benzodiazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052937579.txt b/BAFG/MSBNK-BAFG-CSL26052937579.txt index 5f1081022e3..a1a15585244 100644 --- a/BAFG/MSBNK-BAFG-CSL26052937579.txt +++ b/BAFG/MSBNK-BAFG-CSL26052937579.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=CN=C2C=CC3=C(C2=N1)N=C(N3C)N CH$IUPAC: InChI=1S/C11H11N5/c1-6-5-13-7-3-4-8-10(9(7)14-6)15-11(12)16(8)2/h3-5H,1-2H3,(H2,12,15) CH$LINK: CAS 77500-04-0 CH$LINK: INCHIKEY DVCCCQNKIYNAKB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004789; Organic compounds; Organoheterocyclic compounds; Diazanaphthalenes; Benzodiazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052937580.txt b/BAFG/MSBNK-BAFG-CSL26052937580.txt index 1c5ebd788a7..ddc86603eb9 100644 --- a/BAFG/MSBNK-BAFG-CSL26052937580.txt +++ b/BAFG/MSBNK-BAFG-CSL26052937580.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=CN=C2C=CC3=C(C2=N1)N=C(N3C)N CH$IUPAC: InChI=1S/C11H11N5/c1-6-5-13-7-3-4-8-10(9(7)14-6)15-11(12)16(8)2/h3-5H,1-2H3,(H2,12,15) CH$LINK: CAS 77500-04-0 CH$LINK: INCHIKEY DVCCCQNKIYNAKB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004789; Organic compounds; Organoheterocyclic compounds; Diazanaphthalenes; Benzodiazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052937581.txt b/BAFG/MSBNK-BAFG-CSL26052937581.txt index 78a942839a6..c3c94a9b031 100644 --- a/BAFG/MSBNK-BAFG-CSL26052937581.txt +++ b/BAFG/MSBNK-BAFG-CSL26052937581.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=CN=C2C=CC3=C(C2=N1)N=C(N3C)N CH$IUPAC: InChI=1S/C11H11N5/c1-6-5-13-7-3-4-8-10(9(7)14-6)15-11(12)16(8)2/h3-5H,1-2H3,(H2,12,15) CH$LINK: CAS 77500-04-0 CH$LINK: INCHIKEY DVCCCQNKIYNAKB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004789; Organic compounds; Organoheterocyclic compounds; Diazanaphthalenes; Benzodiazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052937582.txt b/BAFG/MSBNK-BAFG-CSL26052937582.txt index d1535ef8942..6b5c9470e56 100644 --- a/BAFG/MSBNK-BAFG-CSL26052937582.txt +++ b/BAFG/MSBNK-BAFG-CSL26052937582.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=CN=C2C=CC3=C(C2=N1)N=C(N3C)N CH$IUPAC: InChI=1S/C11H11N5/c1-6-5-13-7-3-4-8-10(9(7)14-6)15-11(12)16(8)2/h3-5H,1-2H3,(H2,12,15) CH$LINK: CAS 77500-04-0 CH$LINK: INCHIKEY DVCCCQNKIYNAKB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004789; Organic compounds; Organoheterocyclic compounds; Diazanaphthalenes; Benzodiazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052937583.txt b/BAFG/MSBNK-BAFG-CSL26052937583.txt index 7e2539af5dd..0effd740839 100644 --- a/BAFG/MSBNK-BAFG-CSL26052937583.txt +++ b/BAFG/MSBNK-BAFG-CSL26052937583.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=CN=C2C=CC3=C(C2=N1)N=C(N3C)N CH$IUPAC: InChI=1S/C11H11N5/c1-6-5-13-7-3-4-8-10(9(7)14-6)15-11(12)16(8)2/h3-5H,1-2H3,(H2,12,15) CH$LINK: CAS 77500-04-0 CH$LINK: INCHIKEY DVCCCQNKIYNAKB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004789; Organic compounds; Organoheterocyclic compounds; Diazanaphthalenes; Benzodiazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052937584.txt b/BAFG/MSBNK-BAFG-CSL26052937584.txt index e49ee2717f8..e6c8a22a9c3 100644 --- a/BAFG/MSBNK-BAFG-CSL26052937584.txt +++ b/BAFG/MSBNK-BAFG-CSL26052937584.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=CN=C2C=CC3=C(C2=N1)N=C(N3C)N CH$IUPAC: InChI=1S/C11H11N5/c1-6-5-13-7-3-4-8-10(9(7)14-6)15-11(12)16(8)2/h3-5H,1-2H3,(H2,12,15) CH$LINK: CAS 77500-04-0 CH$LINK: INCHIKEY DVCCCQNKIYNAKB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004789; Organic compounds; Organoheterocyclic compounds; Diazanaphthalenes; Benzodiazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052937585.txt b/BAFG/MSBNK-BAFG-CSL26052937585.txt index db69062ddf9..c7030ccba9f 100644 --- a/BAFG/MSBNK-BAFG-CSL26052937585.txt +++ b/BAFG/MSBNK-BAFG-CSL26052937585.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=CN=C2C=CC3=C(C2=N1)N=C(N3C)N CH$IUPAC: InChI=1S/C11H11N5/c1-6-5-13-7-3-4-8-10(9(7)14-6)15-11(12)16(8)2/h3-5H,1-2H3,(H2,12,15) CH$LINK: CAS 77500-04-0 CH$LINK: INCHIKEY DVCCCQNKIYNAKB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004789; Organic compounds; Organoheterocyclic compounds; Diazanaphthalenes; Benzodiazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052937586.txt b/BAFG/MSBNK-BAFG-CSL26052937586.txt index 795e862f2b3..fa765ef5b39 100644 --- a/BAFG/MSBNK-BAFG-CSL26052937586.txt +++ b/BAFG/MSBNK-BAFG-CSL26052937586.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=CN=C2C=CC3=C(C2=N1)N=C(N3C)N CH$IUPAC: InChI=1S/C11H11N5/c1-6-5-13-7-3-4-8-10(9(7)14-6)15-11(12)16(8)2/h3-5H,1-2H3,(H2,12,15) CH$LINK: CAS 77500-04-0 CH$LINK: INCHIKEY DVCCCQNKIYNAKB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004789; Organic compounds; Organoheterocyclic compounds; Diazanaphthalenes; Benzodiazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052937587.txt b/BAFG/MSBNK-BAFG-CSL26052937587.txt index 22d3928a9a2..7a983a61d63 100644 --- a/BAFG/MSBNK-BAFG-CSL26052937587.txt +++ b/BAFG/MSBNK-BAFG-CSL26052937587.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=CN=C2C=CC3=C(C2=N1)N=C(N3C)N CH$IUPAC: InChI=1S/C11H11N5/c1-6-5-13-7-3-4-8-10(9(7)14-6)15-11(12)16(8)2/h3-5H,1-2H3,(H2,12,15) CH$LINK: CAS 77500-04-0 CH$LINK: INCHIKEY DVCCCQNKIYNAKB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004789; Organic compounds; Organoheterocyclic compounds; Diazanaphthalenes; Benzodiazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052937588.txt b/BAFG/MSBNK-BAFG-CSL26052937588.txt index fe5196b37c8..b0d9bc09f4f 100644 --- a/BAFG/MSBNK-BAFG-CSL26052937588.txt +++ b/BAFG/MSBNK-BAFG-CSL26052937588.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=CN=C2C=CC3=C(C2=N1)N=C(N3C)N CH$IUPAC: InChI=1S/C11H11N5/c1-6-5-13-7-3-4-8-10(9(7)14-6)15-11(12)16(8)2/h3-5H,1-2H3,(H2,12,15) CH$LINK: CAS 77500-04-0 CH$LINK: INCHIKEY DVCCCQNKIYNAKB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004789; Organic compounds; Organoheterocyclic compounds; Diazanaphthalenes; Benzodiazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052937589.txt b/BAFG/MSBNK-BAFG-CSL26052937589.txt index 01e18e0aad3..8df1043826a 100644 --- a/BAFG/MSBNK-BAFG-CSL26052937589.txt +++ b/BAFG/MSBNK-BAFG-CSL26052937589.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=CN=C2C=CC3=C(C2=N1)N=C(N3C)N CH$IUPAC: InChI=1S/C11H11N5/c1-6-5-13-7-3-4-8-10(9(7)14-6)15-11(12)16(8)2/h3-5H,1-2H3,(H2,12,15) CH$LINK: CAS 77500-04-0 CH$LINK: INCHIKEY DVCCCQNKIYNAKB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004789; Organic compounds; Organoheterocyclic compounds; Diazanaphthalenes; Benzodiazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052937590.txt b/BAFG/MSBNK-BAFG-CSL26052937590.txt index f86a0387042..a2d472ae233 100644 --- a/BAFG/MSBNK-BAFG-CSL26052937590.txt +++ b/BAFG/MSBNK-BAFG-CSL26052937590.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=CN=C2C=CC3=C(C2=N1)N=C(N3C)N CH$IUPAC: InChI=1S/C11H11N5/c1-6-5-13-7-3-4-8-10(9(7)14-6)15-11(12)16(8)2/h3-5H,1-2H3,(H2,12,15) CH$LINK: CAS 77500-04-0 CH$LINK: INCHIKEY DVCCCQNKIYNAKB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004789; Organic compounds; Organoheterocyclic compounds; Diazanaphthalenes; Benzodiazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052937591.txt b/BAFG/MSBNK-BAFG-CSL26052937591.txt index b133baead7b..4cf23bfdada 100644 --- a/BAFG/MSBNK-BAFG-CSL26052937591.txt +++ b/BAFG/MSBNK-BAFG-CSL26052937591.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=CN=C2C=CC3=C(C2=N1)N=C(N3C)N CH$IUPAC: InChI=1S/C11H11N5/c1-6-5-13-7-3-4-8-10(9(7)14-6)15-11(12)16(8)2/h3-5H,1-2H3,(H2,12,15) CH$LINK: CAS 77500-04-0 CH$LINK: INCHIKEY DVCCCQNKIYNAKB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004789; Organic compounds; Organoheterocyclic compounds; Diazanaphthalenes; Benzodiazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/BAFG/MSBNK-BAFG-CSL26052937592.txt b/BAFG/MSBNK-BAFG-CSL26052937592.txt index 80b1a1a3314..56f82b4279f 100644 --- a/BAFG/MSBNK-BAFG-CSL26052937592.txt +++ b/BAFG/MSBNK-BAFG-CSL26052937592.txt @@ -14,6 +14,7 @@ CH$SMILES: CC1=CN=C2C=CC3=C(C2=N1)N=C(N3C)N CH$IUPAC: InChI=1S/C11H11N5/c1-6-5-13-7-3-4-8-10(9(7)14-6)15-11(12)16(8)2/h3-5H,1-2H3,(H2,12,15) CH$LINK: CAS 77500-04-0 CH$LINK: INCHIKEY DVCCCQNKIYNAKB-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004789; Organic compounds; Organoheterocyclic compounds; Diazanaphthalenes; Benzodiazines AC$INSTRUMENT: TripleTOF 6600 SCIEX AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2